conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010021-01 CN(C)C1=NC=NC(=C1)C2=C(C)ON=C2C .6907 -.7957 .9421 -.4028 .9836 .3671 -.8333 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010036-01 COC1=CC=C(OC2=NC3=C(C=N2)N=CC(=O)N3CCC#N)C=C1 -1.15 -.1877 -1.607 .3458 -.997 1.373 4.228 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010053-01 N(C1=CC=CC=C1)C2=C3C=CC=CC3=NC(=N2)C4=COC=C4 -.1801 2.149 .2033 1.955 .6264 4.27 -1.378 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010085-01 CC(C)CN1CC[C@]2(C1)CCCN(C2)C(=O)C3=CSN=N3 -1.187 .5471 .3889 -.8216 2.913 2.409 1.997 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010095-01 CC(C)NC(=O)N1CCCC2(CCN(CC2)C(=O)C3=CC=CO3)C1 1.253 2.122 2.628 -.09837 1.306 1.905 .3737 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010137-01 CC1=NOC(C)=C1C(=O)N2CCC3(CCN(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)CC3)CC2 .4846 2.344 1.411 -.4965 1.643 -.2294 3.297 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010150-01 C1C[C@]4(CN1C2=CC(=CC=C2)C3=CC=CC=C3)CCCNC4 2.367 .6905 -.5184 1.248 .6301 -1.418 -7.932 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010162-01 COC1=C(C=CC=C1)C2=CC(=NC=N2)N3C=CN=C3 -.01366 -1.149 -1.475 .1851 1.397 -.2961 -1.044 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010197-01 CS(=O)(=O)N1CCC2(CCN(CC2)C3=CC=CC=N3)CC1 4.007 -1.499 .9161 1.52 .08499 -2.656 -.9745 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010203-01 COC1=C(C=CC=C1)C2=CC3=C(NCCN4CCOCC4)N=CN=C3C=C2 .2875 -.08975 .3129 1.95 -.08687 2.579 -2.795 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010228-01 COCCNC1=C2C=C(C=CC2=NC=N1)C3=CC=CN=C3 -1.159 -.2643 .4705 .773 .5586 4.551 -8.227 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010245-01 N#CC1=C(C=CC=C1)C2=NC(NCCN3CCOCC3)=C4C=CC=CC4=N2 .2865 3.267 .3193 1.976 1.598 .8133 -2.293 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010249-01 CC1=NC2=C(N=C(OC3=CC=CC=C3)N=C2)N(CC4=CC=CS4)C1=O -1.82 -1.757 -.2625 1.269 -.8962 1.846 1.861 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010250-01 O=C(NC1=CC(=CC=C1)C#N)N2CCC3(CC2)CCN(CC3)C(=O)C4=CSN=N4 -3.853 -.3163 1.155 -1.027 -1.296 -1.934 -.5611 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010270-01 O=C1N(C[C@H]2CCCO2)C3=C(C=NC(NC4=CC=CC=C4)=N3)N=C1C5=CC(=CC=C5)C#N -.008434 -.9553 -.07404 -1.693 -3 -2.94 -1.643 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010302-01 COC1=CC(OC)=C(CNC2=C(C=NC=N2)C3=CC=CC(NS(C)(=O)=O)=C3)C=C1 -.5848 .1872 -2.981 -.4286 -.7758 2.703 -.6076 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010311-01 COC1=CC(OC)=C(CNC2=CC(=NC=N2)C3=C(C)C=CC=C3)C=C1 -.9165 .2541 -1.387 1.806 -1.45 -1.56 2.059 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010314-01 CCNC1=NC2=C(C=N1)N=C(C(=O)N2CC3=CC=C(F)C=C3)C4=CC(F)=CC(F)=C4 .207 .08816 -.2917 -1.138 .4483 2.816 2.298 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010330-01 FC1=CC(=CC=C1)C(=O)N2CCC3(CCCN(C3)C4=CC=CC=N4)CC2 1.293 1.126 .1311 .01023 1.456 2.427 .4675 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010340-01 COC1=CC=C(OC2=NC3=C(C=N2)N=C(C(=O)N3CCC#N)C4=CC=CC=C4)C=C1 -1.259 .4957 .7087 -.275 .2387 1.846 2.183 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010342-01 CCNC1=NC2=C(C=N1)N=C(C(=O)N2CCC3=CC=CC=C3)C4=CC=C(F)C=C4 -1.374 .8723 1.925 .2228 -1.543 .4578 3.412 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010366-01 COC1=CC=C(OC2=NC3=C(C=N2)N=CC(=O)N3CC4=CC(OC)=CC=C4)C=C1 -.692 .6692 -.2526 .3509 -.2174 3.068 4.727 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010394-01 COC1=CC=C(OC2=NC3=C(C=N2)N=C(C)C(=O)N3C4=CC=CC=C4)C=C1 -1.279 -1.252 -.576 -.5219 -1.344 1.074 .5007 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010395-01 C(NC1=C(C=NC=N1)C2=COC=C2)C3=CC=CC=C3 1.119 1.091 .1019 1.681 .03384 -1.02 -1.009 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010402-01 COCCN1C(=O)C(=NC2=C1N=C(OC3=CC=CC(Cl)=C3)N=C2)C4=CN(C)C5=C4C=CC=C5 -1.509 .3505 .473 -.5189 .4311 .05665 -.2172 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010435-01 CC(=O)N1CCC2(CN(C2)C(=O)NC3=CC(=CC=C3)C#N)CC1 2.587 4.702 1.198 .735 2.73 2.837 2.028 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010455-01 CC1=NC2=C(N=C(OCC3=CC=CC=C3)N=C2)N(CCC#N)C1=O -2.95 .3842 -1.239 .8953 .5133 -1.265 .649 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010506-01 CN(C)C1=NC2=C(C=N1)N=C(C3=CC=C(F)C=C3)C(=O)N2C -.4655 .7761 1.935 1.005 -.5198 .1681 -.713 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010515-01 O=C(NC1=CC=CC=C1)N2CC[C@]3(C2)CCCN(C3)C(=O)OC4=CC=CC=C4 -2.502 -1.119 .6581 1.531 -.3557 .03218 1.704 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010541-01 O=C(N1CCC2(CC1)CCN(CC2)C3=CC=NC=C3)C4=CC=NC=C4 -.9624 .4324 .5191 -1.063 1.595 .8255 .1682 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010571-01 CN(C)C1=CC=C(C=C1)C2=CC3=C(N=CN=C3C=C2)N(C)C 2.351 3.207 2.728 -.7593 -16.03 -58.55 -89.13 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010589-01 FC1=CC(NC(=O)N2CC[C@]3(C2)CCCN(C3)C(=O)OC4=CC=CC=C4)=CC=C1 -.14 -.8577 -1.437 .08394 .8743 -.293 1.083 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010593-01 CNC1=C2C=CC=CC2=NC(=N1)C3=CC=CN=C3 .4318 -.5771 -3.013 1.562 1.058 2.168 -1.882 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010596-01 FC1=CC=C(CN2C(=O)C(=NC3=C2N=CN=C3)C4=CC(F)=CC=C4)C=C1 -1.803 .101 1.467 1.409 .4558 1.992 -2.089 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010601-01 CN1CCN(CC1)C2=NC3=C(C=N2)N=C(C(=O)N3CCC#N)C4=CC(=CC=C4)C#N -.1585 -.6159 .4102 -.3767 -.2764 1.583 -1.204 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010606-01 CC1=NC=C(CNC2=C3C=CC=CC3=NC(=N2)C4=CC=CC(NS(C)(=O)=O)=C4)N=C1 1.94 .1548 1.325 .08198 .678 2.51 -1.827 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010616-01 CC(C)CN1CC[C@]2(C1)CCCN(C2)C(=O)C3=C(C)ON=C3C -2.884 -.4 .3488 -.1502 .4521 .8936 1.76 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010626-01 ClC1=CC=C(C=C1)C2=NC3=C(N=CN=C3)N(CC4=C(Cl)C=CC=C4)C2=O -3.003 -.9362 -.8287 .1163 .2409 .4085 .7844 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010658-01 COC(=O)N1CCC2(CC1)CCN(CC2)C3=CC(=CC=C3)C4=CC=CC=C4 1.425 -1.077 -.7047 -1.334 .2298 -1.3 -2.746 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010668-01 COC1=CC=CC(CN2C(=O)C(=NC3=C2N=C(N=C3)N4CCN(C)CC4)C5=CC=CC=C5)=C1 -2.157 .203 .4819 -1.114 -.8875 1.658 -1.568 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010683-01 O=C(N1CCC2(CCN(CC3=CC=CC=C3)CC2)CC1)C4=CSN=N4 -.4263 .2048 -.06141 -1.123 1.864 -2.365 .8103 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010685-01 COCCN1C(=O)C(C)=NC2=C1N=C(N=C2)N3CCN(C)CC3 -.6432 -1.381 -1.318 -1.627 -1.462 .4476 -.4222 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010698-01 COC(=O)N1CCC2(CN(C2)C(=O)NC3=CC=CC(F)=C3)CC1 3.924 -2.983 -1.456 -1.193 -2.146 -.7215 -2.455 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010706-01 CN1CCN(CC1)C2=NC3=C(C=N2)N=C(C4=CC=CS4)C(=O)N3CCC5=CC=CC=C5 -.663 -1.257 -.2838 -1.516 .8127 1.535 -.007172 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010722-01 COC1=CC=C(C=C1)C(=O)N2CCC3(CCCN(C3)C(=O)NC(C)C)CC2 -1.432 -1.799 -1.608 -1.773 -.9439 -1.87 -2.647 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010726-01 COC1=CC=C(C=C1)C(=O)N2CCC3(CC2)CCN(CC3)C4=CC=NC=C4 -3.485 -.009081 -1.159 .08904 -2.378 -.1172 1.029 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010755-01 CC(C)NC(=O)N1CCC2(CC1)CCN(CC2)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F -2.178 -1.576 -.09057 -.04184 -.1198 .2275 3.141 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010786-01 CN1CCN(CC1)C2=NC3=C(C=N2)N=C(CCC4=CC=CC=C4)C(=O)N3CCC#N -2.107 .9556 -.4522 -1.742 -.5987 .4527 .7029 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010813-01 COC1=C(CN2CC[C@]3(C2)CCCN(C3)C(=O)OC4=CC=CC=C4)C=CC=C1 -2.853 -.4747 .08609 -2.37 -.9929 -3.159 2.36 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010814-01 COCC(=O)N1CCC2(CCCN(C2)C3=CC=C(C=C3)C4=CC=CC=C4)CC1 2.84 1.73 1.943 1.722 2.223 1.222 -2.942 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010818-01 CC(C)NC(=O)N1CC[C@]2(C1)CCCN(C2)S(=O)(=O)C3=CC=CC=C3 -1.324 .6306 1.896 .5296 .1724 .882 .7678 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010819-01 COC1=CC=C(C=C1)N2C(=O)C(C)=NC3=C2N=C(N=C3)N4CCNCC4 -.3263 1.268 1.407 1.054 1.869 1.411 2.572 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010834-01 CC(C)NC(=O)N1CC[C@]2(C1)CCCN(C2)C(=O)C3=C(C)ON=C3C .2484 .9917 .2625 -.7051 2.004 -.2571 .8476 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010843-01 COC1=C(CN2CC[C@]3(C2)CCCN(C3)C(C)=O)C=CC=C1 1.318 2.771 .1729 .8625 2.329 .9898 2.502 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010866-01 CN(C)C(=O)C1=CC=C(C=C1)C2=C(NCC3=CC=CS3)N=CN=C2 1.73 -.7594 .1468 .1345 -.1298 -2.18 -3.315 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010920-01 COC(=O)N1CCC2(CCN(CC2)C(=O)NC3=CC(=CC=C3)C#N)CC1 -1.954 -1.381 -1.247 -2.78 -.3654 -2.819 1.168 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010934-01 CC1=NOC(C)=C1C(=O)N2CCC3(CN(C3)C(=O)NC4=CC=CC(F)=C4)CC2 .6707 .5718 .9807 .05308 .6808 1.3 -.9865 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010943-01 C1CN(CCN1)C2=NC=NC3=CC=C(C=C23)C4=CC=CN=C4 -1.581 -.3236 -3.853 -2.298 .435 1.619 2.125 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010955-01 CN1C=CC=C1C(=O)N2CCC3(CCCN(C3)C4=CC=C(C=C4)C5=CC=CC=C5)CC2 1.474 1.553 1.658 -.5701 .5151 .05037 -3.201 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010957-01 O=S(=O)(N1CCC[C@@]2(CCN(CC3=NC=CS3)C2)C1)C4=CC=CC=C4 -.6354 1.747 .6478 1.185 -1.666 1.227 -1.336 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID010972-01 C1CN(CCO1)C2=C3C=C(C=CC3=NC=N2)C4=COC=C4 -1.575 .1466 -.03302 .8827 -2.147 -1.14 .7981 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011004-01 COC1=CC=C(NC(=O)N2CC[C@]3(C2)CCCNC3)C=C1 1.133 .4231 .4799 .5684 1.255 -1.393 1.518 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011014-01 COC1=CC2=C(NC=C2CCNC3=C4C=C(C=CC4=NC=N3)C5=C(CN(C)C)C=CC=C5)C=C1 -.3916 -1.254 -.09711 -.5608 1.286 2.595 1.015 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011033-01 O=C(N1CCC2(CCCN(C2)C3=CC=CC=N3)CC1)C4=CC=NC=C4 -5.257 -.6915 1.919 -.117 -.5331 -.5917 2.795 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011056-01 COC1=CC=C(OC2=NC3=C(C=N2)N=C(C)C(=O)N3CC4=CC=C(F)C=C4)C=C1 -.04065 -.2113 .4454 .1363 .475 -.1411 2.084 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011069-01 CNC1=C(C=NC=N1)C2=C(OC)C=CC=C2 -2.876 -2.822 -1.253 -1.081 -1.54 2.444 4.965 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011089-01 CC1=CC=CC(CNC2=C3C=CC=CC3=NC(=N2)C4=CC=CN=C4)=C1 -2.471 -2.931 .7992 -.06004 .679 1.978 3.559 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011096-01 CN(C)CC1=C(C=CC=C1)C2=NC=CC(=N2)N(C)C 1.115 .5296 -1.033 1.213 -.03431 1.191 .1016 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011131-01 FC1=CC(=CC=C1)C(=O)N2CCC[C@]3(CCN(CC4=CC=C(C=C4)C#N)C3)C2 -.7869 .5006 -.1505 .5775 1.917 -.03061 -.818 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011134-01 FC(F)(F)C1=CC(=CC(=C1)C(=O)N2CCC3(CC2)CCN(CC3)C4=CC=NC=C4)C(F)(F)F .6301 1.835 1.453 2.099 3.426 2.901 4.1 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011170-01 COC1=CC2=C(NC=C2CCNC3=C4C=C(C=CC4=NC=N3)C5=CC(=CC=C5)C#N)C=C1 .7056 -1.154 -1.601 1.695 1.95 1.594 -.7521 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011188-01 COC1=CC(OC)=C(CNC2=C3C=CC=CC3=NC(=N2)C4=CC=C(C=C4)C(=O)N(C)C)C=C1 .947 1.709 -.1803 1.662 1.842 -1.301 -11.19 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011209-01 COC1=CC=C(NC(=O)N2CC[C@]3(C2)CCCN(C3)C(=O)C4=CC=C(OC)C=C4)C=C1 -2.664 2.038 .2033 -2.114 -.3819 .2589 1.82 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011211-01 COC1=C(CN2CCCC3(CCN(CC3)C(=O)C4=CSN=N4)C2)C=CC=C1 -.4371 3.372 1.193 .8466 1.261 .7042 -1.45 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011213-01 COC1=CC(OC)=C(CNC2=CC(=NC=N2)C3=CC=CN=C3)C=C1 -.497 .3147 -1.942 -.5161 1.113 .1924 -3.89 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011217-01 COC1=CC=CC(NC2=NC3=C(C=N2)N=C(C(=O)N3CCC#N)C4=CC=C(Cl)C=C4)=C1 -.7368 -.6192 1.58 .7059 .1326 -3.136 .3826 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011241-01 O=C(NC1=CC=CC=C1)N2CCC3(CC2)CCN(CC3)S(=O)(=O)C4=CC=CC=C4 2.743 .443 1.098 -.2968 .9264 -1.532 2.729 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011243-01 CN(C)C1=CC=C(C=C1)C2=NC=CC(NCC3=CC=CC=C3)=N2 -.1643 -.5736 -1.198 -2.46 -4.006 -16.71 -56.86 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011283-01 CCNC1=NC2=C(C=N1)N=C(C(=O)N2CC3=CC=CS3)C4=CC=C(Cl)C=C4 .3637 2.051 1.217 -.008993 -.642 .8262 -2.839 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011306-01 FC1=CC=C(C=C1)C2=NC3=C(N=C(N=C3)N4CCOCC4)N(C5CC5)C2=O -1.575 -.06056 1.222 .4604 .1534 1.441 .8238 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011316-01 COC1=CC=C(OC2=NC3=C(C=N2)N=CC(=O)N3CC4=CC=CS4)C=C1 -4.221 1.241 -2.253 -.625 -3.33 1.761 -.3665 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011331-01 COC1=C(CN2CC3(C2)CCN(CC3)C(=O)C4=CC=CC(F)=C4)C=CC=C1 -1.609 -1.016 -.9152 .1816 -2.71 3.609 -3.242 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011343-01 COC1=CC2=C(NC=C2CCNC3=CC=NC(=N3)C4=CC(OC)=CC=C4)C=C1 1.362 2.827 -3.067 2.761 -.2389 1.994 -2.883 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011360-01 COC(=O)N1CCC2(CN(C2)C3=CC=NC=C3)CC1 -2.057 .7467 1.111 -1.692 .06055 .7881 -.01244 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011364-01 COC1=C(C=CC=C1)C2=CC(NCC3=CC=CC=C3)=NC=N2 .7579 1.819 .9061 .1752 1.911 1.537 .3916 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011371-01 CN(C)C1=NC=NC2=CC=C(C=C12)C3=CC=CN=C3 1.971 .8932 1.476 1.741 2.662 3.993 -4.802 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011383-01 COC1=CC=CC(NC2=NC3=C(C=N2)N=C(C(=O)N3C)C4=CC=C(F)C=C4)=C1 -2.001 .7377 .7038 -.04225 -2.354 -2.719 -2.191 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011384-01 CC(=O)NCCNC1=C2C=C(C=CC2=NC=N1)C3=C(C)C=CC=C3 -.4868 -.2017 -.7494 -.2063 -1.727 -1.858 .2395 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011398-01 O=C(OC1=CC=CC=C1)N2CCC3(CCCN(C3)C4=CC=CC=N4)CC2 -1.739 -.6155 -.5202 -.1063 1.111 .008014 1.767 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011412-01 CC1=NC2=C(N=C(N=C2)N3CCNCC3)N(CCC#N)C1=O -1.225 2.374 -.05841 1.519 .5457 .9592 2.148 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011423-01 COC1=CC=C(NC(=O)N2CC[C@]3(C2)CCCN(C3)C(=O)C4=CSN=N4)C=C1 .1541 .8044 -.6234 -.1508 .3815 .2023 .351 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011441-01 CC1=NC=C(CNC2=NC=NC3=CC=C(C=C23)C4=C(Cl)C=CC=C4)N=C1 -.4775 .4629 .02908 -.4683 -2.594 -1.096 3.317 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011460-01 O=C(OC1=CC=CC=C1)N2CCC[C@@]3(CCN(C3)C(C4=CC=CC=C4)C5=CC=CC=C5)C2 -1.844 -1.084 .2665 -1.789 -1.282 -2.04 .4151 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011484-01 CC1=C(C(C)=NO1)C2=CC(NC3=CC=CC=C3)=NC=N2 -.2197 -.491 -.1374 -.6589 1.925 2.188 -2.425 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011514-01 FC1=CC(=CC(F)=C1)C2=NC3=C(N=C(OCC4=CC=CC=C4)N=C3)N(CCC#N)C2=O -.7695 1.727 -.3229 1.35 -.2701 .2922 .8868 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011519-01 O=C(N1CCC[C@@]2(CCN(C2)C3=CC(=CC=C3)C4=CC=CC=C4)C1)C5=CSN=N5 -2.506 -1.06 -.4571 -.3968 .8995 -.7234 -1.287 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011526-01 COCCN1C(=O)C=NC2=C1N=C(N=C2)N(C)C -1.656 .6228 -.5804 -.5565 -.03714 1.878 3.545 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011556-01 COC1=C(C=CC=C1)C2=CC=C3N=CN=C(NC4CCNCC4)C3=C2 -.6985 -.2832 -2.624 5.125 4.414 .5769 -4.595 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011567-01 CN(C)C1=NC2=C(C=N1)N=C(C)C(=O)N2C3=CC=CC=C3 -2.621 -2.782 .3288 -1.127 -.2543 3.962 1.538 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011576-01 COCC(=O)N1CCC2(CN(C2)C3=CC=CC=N3)CC1 1.527 -.6551 .242 4.432 .9536 2.031 -.8739 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011592-01 COC1=C(CN2CC[C@]3(C2)CCCN(C3)C(=O)C4=C(C)ON=C4C)C=CC=C1 -.7773 1.746 .7826 .7456 2.081 -.7858 .7465 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011597-01 CN1C=CC=C1C(=O)N2CCC3(CCN(CC3)C(=O)NC4=CC=CC=C4)CC2 -1.153 .9428 -.9215 -.9655 1.631 -.1708 -1.035 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011600-01 COC1=CC=C(C=C1)C(=O)N2CCC3(CCCN(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C3)CC2 1.655 .9408 -.4055 -2.012 .2072 -.06065 5.809 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011616-01 COCC(=O)N1CCC[C@@]2(CCN(C2)C3=CC=CC=C3)C1 -2.935 -2.051 -.59 -.186 -.6287 -.9096 .7994 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011685-01 COC1=C(C=CC=C1)C2=NC(NCCN3CCOCC3)=C4C=CC=CC4=N2 .1991 .7868 -.3819 -.5386 .07236 2.698 -.5217 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011687-01 COC1=C(CNC2=C3C=C(C=CC3=NC=N2)C4=C(C=CC=C4)C#N)C=CC=C1 -.3462 1.068 .3344 2.47 -.0138 -.3011 1.149 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011699-01 CC1=C(C(C)=NO1)C2=NC(=CC=N2)N3C=CN=C3 -.4086 .08108 .6015 -.3177 2.164 1.532 -.796 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011705-01 COC1=CC=C(C=C1)C(=O)N2CCC3(CN(C3)C4=CC(=CC=C4)C5=CC=CC=C5)CC2 -.3819 .2429 .7934 .5459 .4224 -1.183 .2265 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011707-01 COC1=C(CNC2=NC=NC(=C2)C3=COC=C3)C=CC=C1 2.585 2.923 1.088 .3342 1.282 .9361 -1.065 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011710-01 CN1C=CC=C1C(=O)N2CCC3(CCCN(C3)C(=O)NC4=CC=CC=C4)CC2 .06282 -1.442 -.1927 -.04182 3.21 -.8163 -1.249 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011715-01 CN1CCCC2(CCN(CC2)C(=O)C3=CSN=N3)C1 1.812 3.779 1.241 .2922 .2889 .5818 2.098 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011768-01 CN(C)CC1=C(C=CC=C1)C2=NC(NC3CCNCC3)=C4C=CC=CC4=N2 .2936 -.8536 .4261 1.741 .9751 .2231 -.636 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011775-01 CC1=C(C(C)=NO1)C2=NC=NC(NCC3=CC=CS3)=C2 1.094 1.097 1.757 3.345 .786 -1.306 -5.635 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011823-01 FC1=C(F)C=C(C=C1)C2=NC3=C(N=CN=C3)N(C4CC4)C2=O -1.969 -.8842 .1276 -.7491 -.4932 .5529 -1.781 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011849-01 COC1=C(C=CC=C1)C2=NC(NCC3=CC=CN=C3)=C4C=CC=CC4=N2 .223 -.5451 1.559 -.8696 .8105 .3146 -2.054 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011865-01 COC1=CC=C(OC2=NC3=C(C=N2)N=C(C4=CC=CS4)C(=O)N3C)C=C1 4.994 .2638 1.157 .851 -2.735 -4.627 -4.894 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011899-01 FC1=CC=C(C=C1)C2=NC3=C(N=C(NC4=CC=CC=C4)N=C3)N(C[C@H]5CCCO5)C2=O -.5287 -2.036 .7415 -1.045 .2526 -.3607 .747 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011914-01 CN(C)C1=NC2=C(C=N1)N=C(CCC3=CC=CC=C3)C(=O)N2CCC4=CC=CC=C4 -2.947 -2.004 -.8895 -.7645 -3.107 .5632 -2.62 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011915-01 CN1C=CC=C1C(=O)N2CCC3(CC2)CCN(CC3)C4=CC=C(C=C4)C5=CC=CC=C5 -1.836 -2.026 .203 -1.149 .5165 -.513 .6266 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011921-01 C(NC1=C2C=CC=CC2=NC(=N1)C3=COC=C3)C4=CC=CN=C4 -.3889 -.05981 -.1651 .0322 .7164 1.818 -2.227 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011929-01 CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C3N=CN=C(N(C)CC4=CC=CO4)C3=C2 -.0622 1.272 -.455 1.01 1.963 3.364 -15.79 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011959-01 FC1=CC=C(CN2C(=O)C=NC3=C2N=C(OC4=CC=CC=C4)N=C3)C=C1 -1.093 .6432 .7298 .3889 .9548 2.671 2.258 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011966-01 O=C1C=NC2=C(N=C(NC3=CC=CC=C3)N=C2)N1CCC#N -.4047 1.531 .8695 .2436 -.585 1.216 -16.8 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011990-01 COC1=C(CNC2=C(C=NC=N2)C3=C(OC)C=CC=C3)C=CC=C1 -.355 .7421 -1.211 .4103 -.5029 .7614 19.83 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID011994-01 COCCNC1=CC=NC(=N1)C2=C(CN(C)C)C=CC=C2 .3283 .169 .9857 -.02877 .9096 .8521 -1.783 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012006-01 CC(C)NC(=O)N1CC[C@]2(C1)CCCN(C2)C(=O)C3=CC=CC(F)=C3 -1.435 -.1457 -2.163 1.429 1.096 -1.474 -.7235 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012111-01 CN1C=CC=C1C(=O)N2CCC3(CC2)CCN(CC3)C4=CC=NC=C4 1.008 -.6223 -.5458 .5132 1.652 .5723 1.191 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012120-01 CN(C)C1=CC=C(C=C1)C2=NC=NC(NCC3=CC=CN=C3)=C2 .0005526 .2031 -1.311 -.2264 .4189 -2.423 -32.32 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012171-01 CN1CCN(CC1)C2=NC3=C(C=N2)N=C(C(=O)N3C4=CC=CC=C4)C5=CC=CC=C5 .3368 .3425 1.151 1.058 .8669 1.639 .5867 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012176-01 CN(C)C(=O)C1=CC=C(C=C1)C2=C(N=CN=C2)N3CCNCC3 -1.654 -1.42 -2.066 1.049 1.217 1.737 1.192 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012182-01 C(N1CCC2(CCNCC2)CC1)C3=NC=CS3 -.03303 1.36 -1.374 -1.43 -1.796 -1.083 -.7713 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012220-01 CN1CCN(CC1)C2=NC3=C(C=N2)N=C(CCC4=CC=CC=C4)C(=O)N3CCC5=CC=CC=C5 -.388 .1026 .8423 1.673 -.1792 1.746 2.076 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012222-01 CN(C)C1=NC2=C(C=N1)N=C(C(=O)N2CC3=CC=CS3)C4=CC=CC=C4 -.9652 1.467 -.6293 .3962 -2.529 -1.62 -.003033 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012230-01 COCCNC1=C2C=C(C=CC2=NC=N1)C3=C(C)C=CC=C3 -.8985 1.937 -1.203 -.5059 1.024 .251 .08159 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012253-01 FC1=CC(=CC=C1)C(=O)N2CCC[C@@]3(CCN(C3)C4=CC=NC=C4)C2 -.7424 -.955 -.2489 -1.909 -.5389 -1.624 -1.099 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012272-01 C(NC1=C2C=C(C=CC2=NC=N1)C3=COC=C3)C4=CC=CS4 -.1714 2.133 .1014 1.19 .5217 -2.434 -31.04 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012279-01 COC1=CC(OC)=C(CNC2=C(C=NC=N2)C3=C(C)ON=C3C)C=C1 -.6641 -.44 -.3212 -.6554 1.145 -1.317 -2.075 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012297-01 COCCN1C(=O)C(=NC2=C1N=C(OC)N=C2)C3=CC(=CC=C3)C#N -1.523 1.313 1.105 -1.379 .486 .8522 2.16 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012299-01 CC1=C(C(C)=NO1)C2=NC(NCC3=CC=CN=C3)=C4C=CC=CC4=N2 .8043 .9096 1.443 1.077 -.1295 3.598 -.4363 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012305-01 COC1=CC2=C(NC=C2CCNC3=NC=NC(=C3)C4=C(C)ON=C4C)C=C1 -1.219 .6287 -1.053 -.3361 .873 -.3055 .3766 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012316-01 COC(=O)N1CCC2(CCCN(C2)C3=NC=CC=N3)CC1 -2.644 .2186 .2768 1.174 .05483 .4836 1.068 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012324-01 FC1=CC(=CC=C1)C2=NC3=C(N=CN=C3)N(C4CC4)C2=O 2.067 .1597 2.263 -.9962 1.164 4.088 3.059 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012332-01 O=C1N(CCC2=CC=CC=C2)C3=C(C=NC(=N3)N4CCNCC4)N=C1CCC5=CC=CC=C5 -1.21 -1.484 .3755 .5334 -1.547 .6855 -1.079 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012358-01 CN(C)C(=O)C1=CC=C(C=C1)C2=NC(NCC3=CC=CC=C3)=C4C=CC=CC4=N2 .4814 .2 -.1551 -.1335 1.009 .1022 -2.442 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012364-01 COC1=CC=C(C=C1)C2=NC3=C(N=C(OC)N=C3)N(CC4=CC=C(F)C=C4)C2=O 2.316 .5083 1.288 1.062 -1.233 -.1175 1.534 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012386-01 FC1=CC=C(C=C1)C2=NC3=C(N=C(OC4=CC=CC=C4)N=C3)N(CC5=CC=CS5)C2=O 1.31 .9005 .9689 1.982 .4484 1.115 .1004 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012392-01 CN1C(=O)C(=NC2=C1N=C(N=C2)N3CCOCC3)C4=CC(F)=CC(F)=C4 -2.764 .413 .4044 -1.525 -1.792 .6892 -.8945 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012400-01 CN1C=CC=C1C(=O)N2CCC3(CN(C3)C4=CC=NC=C4)CC2 -.01731 -2.115 1.148 -.9507 .5598 -.2714 1.547 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012416-01 CC1=CC=CC(CNC2=NC=NC3=CC=C(C=C23)C4=C(C=CC=C4)C#N)=C1 -1.371 .3954 -.7651 .8199 .2405 1.014 -.532 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012436-01 CS(=O)(=O)N1CCC[C@@]2(CCN(C2)C3=NC=CC=N3)C1 -2.395 -4.114 -2.498 1.366 -.4469 -.7277 -2.065 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012437-01 FC(F)(F)C1=CC(=CC(CN2CCCC3(CCNCC3)C2)=C1)C(F)(F)F -.3468 .2451 .4055 -.1802 2.969 .7483 2.274 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012440-01 CN(C)C(=O)C1=CC=C(C=C1)C2=CC(NCC3=CN=C(C)C=N3)=NC=N2 1.081 .854 -.8356 -1.166 2.087 2.574 -1.175 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012453-01 O=C(N1CCC2(CN(CC3=CC=C(C=C3)C#N)C2)CC1)C4=CC=NC=C4 2.821 1.331 .6302 .9448 1.319 1.974 -1.92 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012458-01 COCCN1C(=O)C(CCC2=CC=CC=C2)=NC3=C1N=C(N=C3)N4CCOCC4 -3.889 -2.178 -1.273 -3.384 -3.988 .07643 -3.52 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012484-01 COCCN1C(=O)C(=NC2=C1N=C(N=C2)N3CCNCC3)C4=CN(C)C5=C4C=CC=C5 -.4322 2.156 1.527 .9251 1.238 1.503 4.298 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012496-01 COCCN1C(=O)C(CCC2=CC=CC=C2)=NC3=C1N=CN=C3 .1397 -.7703 2.048 -.2717 .2339 -.59 2.087 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012499-01 CC(C)CN1CC[C@]2(C1)CCCN(C2)C(=O)C3=CN=CC=N3 .6653 -1.474 -1.947 -1.206 1.848 -1.216 -1.83 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012509-01 O=C(N1CCC2(CC1)CCN(CC2)C3=CC=CC=C3)C4=CSN=N4 -.9352 2.883 3.468 -.3022 .3988 .377 .7827 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012513-01 FC(F)(F)C1=CC(=CC(CN2CCCC3(CCN(CC3)S(=O)(=O)C4=CC=CC=C4)C2)=C1)C(F)(F)F -.5179 -.8537 .7477 .2568 1.151 2.784 10.16 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012527-01 FC1=CC=C(C=C1)C2=NC3=C(N=C(N=C3)N4CCNCC4)N(C2=O)C5=CC=CC=C5 -2.078 1.155 1.803 2.558 -3.409 -3.871 -2.311 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012548-01 CN1C=C(C2=C1C=CC=C2)C3=NC4=C(N=C(N=C4)N5CCN(C)CC5)N(C)C3=O -1.747 -1.262 -.3074 .5861 .1305 .02859 -2.448 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012586-01 C1CC1NC2=C3C=CC=CC3=NC(=N2)C4=COC=C4 .03769 -.227 .7366 .7357 1.806 4.692 -3.737 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012609-01 COC1=CC=CC(=C1)C2=NC(NCC3=CC=CS3)=C4C=CC=CC4=N2 -.1937 -.508 -1.197 -.07778 -.5111 -.1474 .6415 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012610-01 O=C(N1CCC2(CN(C2)C3=CC=NC=C3)CC1)C4=CN=CC=N4 -3.164 -2.577 -.5613 3.146 1.105 .1755 .8656 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012611-01 COC1=CC=C(OC2=NC3=C(C=N2)N=C(C(=O)N3CCC#N)C4=CC(F)=CC(F)=C4)C=C1 -.586 1.211 1.978 -1.116 -.002513 1.712 3.535 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012624-01 COC1=CC=C(C=C1)N2C(=O)C(=NC3=C2N=C(N=C3)N4CCOCC4)C5=CC=C(OC)C=C5 1.325 1.153 -.6848 -1.087 -3.675 -2.683 -5.686 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012625-01 CC1=C(C(C)=NO1)C2=CC=C3N=CN=C(NCC4=CC=CN=C4)C3=C2 .1164 .5941 -.7255 .3144 1.506 -.9341 -1.68 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012630-01 COC1=CC=C(C=C1)C(=O)N2CCC3(CCCN(C3)C(=O)NC4=CC=CC(F)=C4)CC2 .2509 .2952 .6994 -.9999 2.437 .8651 .525 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012648-01 COC1=C(C=CC=C1)C2=NC(NCC3=CC=CS3)=CC=N2 -1.737 1.552 .08753 .7829 -.4089 1.706 -.4141 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012654-01 FC(F)(F)C1=CC(=CC(CN2CC[C@]3(C2)CCCN(C3)S(=O)(=O)C4=CC=CC=C4)=C1)C(F)(F)F .3792 3.764 .3814 1.627 3.334 3.92 11.45 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012710-01 COC1=CC(=CC=C1)C2=NC(N3CCN(C)CC3)=C4C=CC=CC4=N2 1.124 -.2157 1.134 -.2559 2.427 2.704 -1.801 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012718-01 CN1C(=O)C(C)=NC2=C1N=C(NC3=CC=CC=C3)N=C2 1.534 1.817 .9787 -1.474 -8.666 -35.38 -79.14 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012730-01 COC1=CC=C(C=C1)C2=NC3=C(N=C(N=C3)N4CCOCC4)N(C5CC5)C2=O -1.863 1.087 .1021 .6796 -.3867 -.131 2.613 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012749-01 O=S(=O)(N1CCC2(CN(C2)C3=CC=CC=C3)CC1)C4=CC=CC=C4 .386 1.97 1.719 -.7886 -.5228 .4563 2.714 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012750-01 FC1=CC=C(CN2C(=O)C(=NC3=C2N=CN=C3)C4=CC=CC(Cl)=C4)C=C1 .664 .76 1.516 2.177 .3278 -.553 -1.536 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012771-01 CS(=O)(=O)N1CCC2(CN(CC3=CC=C(C=C3)C#N)C2)CC1 1.243 3.953 1.311 .8051 2.08 1.431 -.5657 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012781-01 O=C(N1CCC[C@@]2(CCN(CC3=CC=CC=C3)C2)C1)C4=CC=NC=C4 -.1197 2.768 -1.24 -.6204 .4957 -.1179 .6334 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012790-01 CN1C=C(C2=C1C=CC=C2)C3=NC4=C(N=C(N=C4)N5CCNCC5)N(CCC#N)C3=O .284 .6131 .9985 -.9869 -.1172 .5183 -3.797 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012795-01 CN(C)C1=CC=C(C=C1)C2=CC3=C(N=CN=C3C=C2)N(C)CC4=CC=CO4 1.275 2.083 -.9475 1.053 -.7275 -8.337 -47.5 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012797-01 CCNC1=NC2=C(C=N1)N=CC(=O)N2C3CC3 -.6148 .2207 -.3147 1 -.6398 -3.087 -.0229 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012806-01 COC1=CC=C(C=C1)N2C(=O)C(=NC3=C2N=C(N=C3)N4CCNCC4)C5=CC=C(Cl)C=C5 -.4425 -.7884 1.755 .3529 .1092 1.745 -.482 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012819-01 COC1=NC2=C(C=N1)N=C(C(=O)N2C3=CC=CC=C3)C4=CC=C(Cl)C=C4 .2535 -.1003 .7042 .7351 -.4112 .2969 .0554 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012832-01 CC(C)NC(=O)N1CCCC2(CCN(CC2)C(=O)OC3=CC=CC=C3)C1 -.8901 -1.291 3.654 -1.911 3.041 1.143 -.7486 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012844-01 CCNC1=NC2=C(C=N1)N=C(C3=CN(C)C4=C3C=CC=C4)C(=O)N2CCC#N -.2516 2.06 .5048 1.66 .5209 -.8722 -5.006 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012863-01 CN1CCN(CC1)C2=C3C=C(C=CC3=NC=N2)C4=C(C)C=CC=C4 -.848 .1168 2.148 3.743 1.243 3.698 -8.323 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012867-01 COC1=C(C=CC=C1)C2=CC=C3N=CN=C(N4CCNCC4)C3=C2 .9928 -1.233 .5908 -1.407 .09534 1.98 -3.219 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012887-01 CC(=O)N1CCC2(CN(C2)C3=CC=CC=C3)CC1 -1.952 -.001302 1.61 -.6719 1.661 1.389 3.186 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012891-01 COC1=CC=C(OC2=NC3=C(C=N2)N=C(C(=O)N3C)C4=CC=C(OC)C=C4)C=C1 -1.737 2.392 .3267 .539 -.7959 .444 2.71 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012904-01 COC1=CC=C(C=C1)C2=NC3=C(N=C(N=C3)N(C)C)N(C)C2=O .3245 1.084 3.253 -.175 -2.369 -17.33 -12.66 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012921-01 FC(F)(F)C1=C(C=CC=C1)C2=C(NC3=CC=CC=C3)N=CN=C2 -.2962 .7761 -1.766 .1824 -.616 -1.074 2.114 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012935-01 CN(C)C1=NC=NC2=CC=C(C=C12)C3=COC=C3 .09176 .4898 .2071 1.952 .8819 -5.026 -45.89 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012971-01 CN1CCN(CC1)C2=NC3=C(C=N2)N=C(C(=O)N3CCC#N)C4=CC=C(Cl)C=C4 -2.775 -.7154 1.376 -.1005 -1.164 -2.939 -23.79 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012984-01 N#CC1=CC(=CC=C1)C2=CC=C3N=CN=C(NCC4=CC=CN=C4)C3=C2 -.4383 -.0004637 -1.042 1.046 1.706 1.337 -18.79 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID012998-01 CN(C)C1=NC2=C(C=N1)N=C(C(=O)N2CCC3=CC=CC=C3)C4=CC=CC=C4 1.144 -.9992 1.839 -.6495 .7964 -.01196 -.795 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013007-01 CN1N=CC2=C(Cl)N=CN=C12 -1.296 -2.184 2.498 1.24 .2734 -.205 .493 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013011-01 OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC(=O)[C@@H](O)[C@@H]1O .1295 -.7916 1.727 3.312 .9835 -3.28 -1.658 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013021-01 C(C1=C2C=CC=CC2=NC=C1)[N+]3=CC=C4C=CC=CC4=C3 -1.047 -.5332 2.163 -1.875 -.3672 -1.109 -1.182 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013031-01 C[N@@+]2(CC1=CC(Cl)=C(Cl)C=C1)CCC[C@@H]2C3=CC=C[N+](CC4=CC(Cl)=C(Cl)C=C4)=C3 -.5599 .6053 -.1834 -.1308 .5286 1.942 -3.303 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID013043-02 C1=CC2=CC=C3C=CC=NC3=C2N=C1 3.643 .7039 1.067 .01954 -.2563 .06743 -.3941 .7076 -.3016 -1.065 1.195 .9111 -2.853 .8389 .0376 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013046-01 CC(C)(C)COS(=O)OCC(C)(C)C -.7973 -.572 -.864 1.165 .8812 2.893 -.1124 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013063-01 CC1=C(CC2=C(O)C(=CC(Cl)=C2C)C(C)(C)C)C(O)=C(C=C1Cl)C(C)(C)C -2.618 .9868 -.7109 -.9948 .4896 -.7689 .9474 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013076-01 O=C1C[N+]23CC[N+]45CC(=O)O[Mn-8]24(O1)(OC(=O)C3)OC(=O)C5 1.752 .8617 2.188 .8586 .5945 .1614 -2.379 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013094-01 O[As](O)(=O)CC1=CC=C(C=C1)[N+]([O-])=O .6613 .8995 1.394 -.5362 -7.993 -39.11 -88.24 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013098-01 OC(=O)C1=C(C2=CC=C3C=CC=CC3=C2)C4=C(C=C1)C(=O)C5=C(C=CC=C5)C4=O 2.903 1.54 .5735 -.9479 .2326 .861 -7.979 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013102-01 C[C@@](N)(CC1=CNC2=C1C=CC=C2)C(O)=O -2.123 -.3022 .119 1.912 1.983 -1.542 1.411 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013108-01 CC1=CC(C)=C(C=C1)\N=N/C2=C(O)C(=CC3=C2C=CC(=C3)S(O)(=O)=O)S(O)(=O)=O -.6762 -2.674 .5973 .5417 1.806 1.75 -8.537 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013111-01 CC1=C\C(C=CC1=O)=C(\C2=CC(C)=C(O)C=C2)C3=C(C=CC=C3)C(O)=O .08317 -1.258 1.657 .3664 -1.684 .4123 -1.612 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013149-01 OC[C@@H](O)CNC1=C2C=CC=CC2=NC=N1 -1.489 -4.18 -.6064 .6353 1.624 -3.065 -3.719 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013166-01 NS(=O)(=O)CC1=CC=C(C=C1)[As](O)(O)=O .5919 -.7811 .2496 -2.182 -.2509 -.5083 1.918 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013169-01 OC(=O)\C=C/C1=CC=CC(=C1)[Sb](O)(O)=O -3.9 1.319 .4603 -1.38 .5426 1.542 -1.925 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013175-01 NC1=CC=C(C=C1)\N=N/C2=C(C=C3C=CC=CC3=C2S(O)(=O)=O)S(O)(=O)=O -1.226 -.0262 -.218 .03574 -1.427 1.032 -.002154 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013179-01 CN1C2=C(N=C(CCCCC(O)=O)N2)C(=O)N(C)C1=O -.2562 -1.535 -2.916 .506 -.01713 -.7258 -1.049 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013187-01 C\C(C)=C/[C@H]1[C@@H](C(=O)OCC2=C(Cl)C=C3OCOC3=C2)C1(C)C -.4964 -.4607 .9848 1.077 -1.365 1.172 3.986 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013199-01 CC(C)C1=CC23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(O)=O)[C@H]2C[C@H]1[C@H]([C@@H]3C(O)=O)C(O)=O -.7668 -.9028 -.6454 -.7805 -1.455 -.1495 1.346 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013206-01 OC(=O)C[C@H](C1C2=C(C=CC=C2)C3=C1C=CC=C3)C(O)=O .2493 -.07348 .1863 2.112 1.748 -.3476 -6.753 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013217-01 OC(=O)[C@@H](S)[C@H](S)C(O)=O .7971 .2584 1.035 .2352 1.051 2.274 2.513 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013224-01 OS(=O)(=O)C1=CC=CC=C1.C[N+]2(CC3=C(C2)C=CC=C3)[C@H](CO)CC4=CNC5=C4C=CC=C5 .5683 .97 -1.487 -.8611 -2.254 -1.703 -2.863 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID013226-03 CN1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1 -.8668 -1.169 1.169 -.1052 -1.655 -.481 .85 2.235 .5055 .2957 -3.149 -11.74 -32.62 -51.55 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013234-01 CSC1=C2C=CC=CC2=NN=N1 1.963 .6363 .9801 2.841 2.552 -1.553 -7.874 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013238-01 C\C(=N/NC(N)=S)C1=CC=CN1 .9595 -1.739 .5397 1.863 1.241 .8452 -2.097 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013272-01 CC1=CC=C(O)C=C1.CC2=CC=CC(O)=C2.CC3=C(O)C=CC=C3 .6788 .6371 1.828 -.6607 .7056 .9656 1.062 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013330-01 OC[C@@H]1O[C@@H]([C@H](O)[C@H]1O)N2C=NC3=C(SCC4=CC=CC=C4)N=CN=C23 -2.643 -3.04 .9156 .4075 -1.687 -.8089 .3306 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013392-01 NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NCN3C(=O)NC(=O)C(=O)C3=O)C=C2 1.51 -.842 1.054 -.9609 -.9657 2.352 3.075 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013404-01 NC(=N)SCC1=C(Cl)C=C(Cl)C=C1.OC2=C(C(Cl)=C(Cl)C=C2Cl)[N+]([O-])=O .5502 -1.115 .1317 -.0882 -1.463 -1.305 5.697 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013413-01 CC1=CC=C(C=C1)[N+]2=NOC(O)=C2 1.871 1.554 1.776 1.014 3.441 -.5096 -3.191 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013424-01 NC(=O)SCC(=O)NC1=CC=C2N=CC=CC2=C1 -.3632 -1.266 -.8339 .1971 .2866 -1.146 -1.415 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013437-01 OC(=O)CCNC1=C2N=CNC2=NC=N1 -.0659 -1.136 -.4399 1.769 1.059 .04184 -1.521 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013451-01 OC(=O)C[C@@H](C(O)=O)C1=C(C=CC=C1)[N+]([O-])=O -2.098 -.7242 -.194 1.529 2.225 2.738 3.688 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013461-01 OC[C@@H](O)CSC1=C2N=CNC2=NC=N1 -1.3 -.7068 -3.587 .1203 -1.364 .9473 2.499 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013467-01 OC(=O)CCSCC1=CC=C(I)C=C1 1.14 .7872 1.072 -.1445 -1.467 1.557 1.059 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013471-01 OC(=O)C1=C(O)C(=C2C=CC=CC2=C1)S(O)(=O)=O -.4772 -.01821 -.5545 .629 .6685 2.793 1.064 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013481-01 COC1=CC(C)=C(CCCC(O)=O)C=C1 -1.14 -.05599 -2.179 .4111 .1941 .1772 -3.181 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013509-01 O=C(CC(=O)C1=CC=NC=C1)C2=CC=CC=C2 -3.839 -3.377 -1.373 .4621 1.63 -1.152 -1.601 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013544-01 CSCC[C@H](N(C)C)C(O)=O -.7374 .3688 .1768 -.7375 .04943 .5688 1.444 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013563-01 COC1=CC2=CC=C(C=C2C=C1)C(=O)CCC(O)=O 2.367 1.503 1.771 .756 -.7361 -4.776 -39.88 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013588-01 OC1=CC=C2C=CC=CC2=C1C\N=C/C3=C4C=CC=CC4=CC=C3O -1.187 -.394 3.142 -.2139 .2174 3.002 2.563 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013594-01 S=C1N(CCSC2=C3N=CNC3=NC=N2)C=NC4=C1N=CN4 -1.689 -.8335 .341 -.5555 -2.148 -.4503 4.255 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013641-01 [O-][N+](=O)C1=CC2=C(C=C1)C3=CC=C4C5=CC=C6C7=C(C=C(C=C7)[N+]([O-])=O)C(=O)C8=C6C5=C(C=C8)C9=C4C3=C(C=C9)C2=O 1.788 .8343 1.056 .6842 .9202 -2.842 -8.612 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013652-01 NC1=CC=CC=C1.OP(O)(=O)C2=CC=CC=C2 2.121 .8043 -.1742 .9264 .9279 -1.822 -31.33 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013656-01 C[N+](C)(C)C1=NC=NC2=C1N=CN2[C@@H]3CCCCO3 -1.702 .5886 2.196 .5716 -1.047 .6451 -5.249 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013660-01 CC2(CCC(=O)OC1CCCCC1)OCCO2 .9995 -.173 -.0935 1.031 1.553 2.112 4.367 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013662-01 [N-]=[N+]=CC(=O)COC(=O)C1=CC=CC=C1 -.0978 -.1352 -.4699 .3024 2.524 1.635 1.05 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013683-01 CN(C)CC\C=C1/C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2 -.6031 2.107 .3672 -.8499 .1222 .639 -2.77 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013695-01 CN(C)S(=O)(=O)C1=NC(Cl)=C2N=CNC2=N1 .5275 .08685 -.3455 1.13 1.172 1.253 3.563 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013718-01 CN1[C@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](O)C3=CC=CC=C3 -.6614 1.809 1.232 1.328 -.06306 -.8589 1.178 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013742-01 CC1=C(N=C2C=CC=CC2=N1)C3=CC=C(C=C3)\N=[N+](/[O-])C4=CC=C(C=C4)C5=C(C)N=C6C=CC=CC6=N5 1.719 1.257 -.9529 -2.506 -3.663 .4791 -.3142 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013752-01 COC1=CC(\N=N/C2=CC=CC(=C2)S(N)(=O)=O)=C3C=CC=CC3=C1N 2.953 .3801 1.164 1.416 2.693 .217 -25.41 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013763-01 C(CN1CCNCC1)NCC2=CC=CN=C2 .142 -.4413 -1.26 -.3754 1.689 2.155 6.444 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013780-01 C(N1CCC2(CC1)SSC3(CCN(CC4=CC=CC=C4)CC3)SS2)C5=CC=CC=C5 -.5826 .4139 .1364 -1.348 -1.016 -1.461 2.118 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013787-01 ON(CCC1=CC=NC=C1)CC2=CC=CC=C2 .2205 1.57 -.3534 .2667 1.584 3.812 2.804 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013792-01 COC1=CC2=C(C=C1O)[C@@H](C3=CC(OC)=C(O)C(O)=C3)[C@](O)([C@@H](CO)[C@@H]2O)C(O)=O .7189 -.3365 -1.09 -1.727 -.4654 -.02037 .217 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013822-01 S1C(=C(C(=C1C2=CC=NC=C2)C3=CC=NC=C3)C4=CC=NC=C4)C5=CC=NC=C5 1.597 3.72 1.267 .8273 1.706 1.437 -13.13 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013827-01 OC(=O)CCCCN1C=NC2=C(S)N=CN=C12 .6662 1.254 -2.747 .003458 .1154 -1.19 -.6776 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID013841-02 CN(C)CC\C=C1/C2=C(C=CC=C2)C=CC3=C1C=CC=C3 -1.68 -.01504 -1.293 -1.259 -2.958 -.7728 -2.297 1.041 .3672 .6772 1.194 -.1427 .213 .5032 1.103 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013861-01 NC(=N)NNC(=O)C(O)=O 1.395 .3505 .5467 .2759 1.473 .9232 2.28 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013866-01 CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@H]4C5=NN(C(C)=O)C(=C5)C(F)(F)F)[C@H]3CC=C2C1 -.5688 1.927 -1.362 -.966 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ID013901-01 COC(=O)[C@@H]1C2=CC3=C(C(=O)C4=C(C3=O)C5=C(C=C4O)[C@@]6(C)O[C@H](O5)[C@H](O)[C@H]([C@@H]6O)N(C)C)C(O)=C2[C@@H](O)C[C@]1(C)O 3.209 2.709 1.499 1.385 .9602 3.34 -4.716 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013932-01 OC1=CC(=CC2=CC(=CC(\N=C/C3=C(O)C=CC=C3)=C12)S(O)(=O)=O)S(O)(=O)=O -2.389 -4.404 .472 .6647 1.253 3.16 -2.587 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013936-01 NC1=C(CCCC(O)=O)C=CC=C1 -.7249 -.3449 -1.662 .2966 .3945 -.06827 2.339 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013943-01 BrC1=CC2=C(C=C1)[C@H]([C@@H]3C4=CC=C(Br)C=C4C(=O)C5=C3C=CC=C5)C6=C(C=CC=C6)C2=O .7062 -.3356 -.8332 .5834 .581 -.2607 -3.215 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID013947-01 C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(O)(O)=O .4359 -1.113 -.1841 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C[C@H]1CC(C)(C)C[C@@](C1)(OCCN2CCCCC2)C3=CC=CC=C3 -1.756 -.9363 -1.7 -1.762 -.8245 2.854 4.573 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014015-01 C\C(C1=CC(C)=C(C)C=C1)=N/[N+](C)(C)C -2.729 1.676 .4045 -.9996 -.8294 -1.747 -2.462 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014052-01 CC(=O)NC1=CC=C(C=C1)S(=O)(=O)\N=S(/C)C 3.141 .02013 .3802 -1.36 -.9901 .64 .6395 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014081-01 CN1C2=C(N=C(N2)[C@@H]3CC(=O)C[C@H](N3)C4=NC5=C(N4)N(C)C(=O)N(C)C5=O)C(=O)N(C)C1=O 2.671 .2193 -.4056 .2907 -.2404 2.326 -.7275 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014128-01 OC(=O)[C@H]1[C@@H]2O[C@@H](C=C2)[C@@H]1C(=O)NCC3=CC=CN=C3 2.228 .7885 -.1031 -.8292 -1.097 -.246 -3.739 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014136-01 OC(=O)C1=CC=CC(SSC2=CC(=CC=C2)C(O)=O)=C1 -.05537 .7276 1.73 -2.072 -.7642 -1.45 -3.123 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014137-01 C[C@@H](SCC1=CC=CC=C1)C(O)=O -.9839 1.488 .5627 -.02404 .3348 -.5782 1.871 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014147-01 CC(C)[C@]1(O)[C@H](OC(=O)C2=CC=CN2)[C@]3(O)[C@]4(C)C[C@@]5(O)O[C@@]6([C@H](O)[C@@H](C)CC[C@]46O)[C@]3(O)[C@@]15C -1.212 -1.032 -.01152 .8354 .002592 -1.578 1.671 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014150-01 OC(=O)COC1=C2N=CC=CC2=C(Cl)C=C1Cl -1.777 .06439 1.339 4.521 29.87 79.15 95.75 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014167-01 CC1=CC=C(C=C1)C2=C(OC(=N2)C3=C4C=CC=CC4=CC=N3)C5=CC=CC=C5 1.219 -.7805 -2.008 -.99 -.8036 -18.9 -66.01 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014175-01 OS(=O)(=O)C1=CC2=C(NC(=O)\C2=N/NC3=C(C=CC=C3)[N+]([O-])=O)C=C1 1.566 .7191 1.632 -1.243 -.9169 1.664 -23.15 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014176-01 O=C1OC(=O)C2=CC3=C(C=C12)C(=O)OC3=O.O=C=NC4=CC=C(CC5=CC=C(C=C5)N=C=O)C=C4 -1.202 -2.679 -1.111 -2.173 1.299 -.1005 7.012 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014211-01 OC1=CC2=C(C=C1)C3(OC(=O)C4=C(C5=CC=CC=C5)C(C6=CC=CC=C6)=C(C7=CC=CC=C7)C(=C34)C8=CC=CC=C8)C9=C(O2)C=C(O)C=C9 1.74 2.422 .8795 -2.564 1.322 4.814 -7.396 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014212-01 OC(=O)C1=C(C2C3=C(OC4=C2C=CC(O)=C4)C=C(O)C=C3)C(Br)=C(Br)C(Br)=C1Br 2.033 1.952 .4297 -.934 -1.735 -1.955 -7.795 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014213-01 OC(=O)[C@H]1CCCC[C@@H]1C2=C3C=CC(=O)C(O)=C3OC4=C2C=CC(O)=C4O 1.377 .7367 .7992 .9647 .928 3.09 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-1.566 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014353-01 NC1=NC=NC2=C1N=C(SCC=C)N2[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O -1.36 -1.214 -2.155 -2.18 -1.607 2.129 .971 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014357-01 ClC1=C(NN(CC2=CC=CC=N2)C3=C(Cl)C=CC=C3)C=CC=C1 .5056 -.3979 -.6155 -.1353 -.5452 .9307 3.914 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014364-01 CN1C=NC(=C1[Se]C2=C3N=CN([C@H]4O[C@@H](CO)[C@H](O)[C@H]4O)C3=NC(N)=N2)[N+]([O-])=O -3.206 .6917 .1462 -.5634 -1.392 -2.823 -2.593 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014386-01 CO[C@@H]1C=CO[C@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C(CN(C)C)=C(O)C4=C3C2=O -.1137 -.4602 .4599 1.871 1.889 .5946 -1.622 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014392-01 CN(C)CCCC1=C2C=CC=CC2=NC3=CC=C(Cl)C=C13 -1.411 -1.683 -1.162 -.0599 -1.238 2.803 -12.91 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014401-01 OC(=O)C(=C/C1=C2C=CC=CC2=NC=C1)\C(O)=O .2007 -2.074 .1175 1.919 1.59 1.243 -2.172 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014408-01 [O-][N+](=O)\C=C/C1=CC2=C(N1)C=CC=C2 -1.67 .4984 -2.301 .8532 .4632 -3.238 -5.544 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014410-01 CC1=CN(CC[C@H](N)C(O)=O)C(=O)NC1=O .7716 .6661 -.1391 .9225 1.491 .5701 -.6088 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014420-01 OC(=O)[C@H](\C=C/C1=CC=CC=C1)C2=CC=CC=C2 1.461 1.078 .08441 2.389 1.866 .3601 -2.78 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014431-01 C1=CC=CC=C1.CCOP2(=O)OC[C@@H]3O[C@@H]([C@H](O)[C@@H]3O2)N4C=NC5=C4N=CN=C5N -2.697 -1.448 -1.002 -1.699 -.2616 -.4239 -.1537 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014440-01 O=C(CSC1=NCCN1)C2=CC=CC=C2 -.3653 2.473 -2.587 1.076 -1.324 -2.08 2.142 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014442-01 CC[C@H](C(=O)C1=CC=CS1)C(O)(C(F)(F)F)C(F)(F)F 1.555 .8469 -.11 .387 -.0765 -.2905 -3.318 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014460-01 C(CN1CCOCC1)N=C=NC2CCCCC2 -.1844 -.5092 -1.123 1.135 2.363 1.865 .5915 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014469-01 OCC1=CC=C(NCCN2CCCCC2)C3=C1SC4=C(C=CC=C4)C3=O 2.94 1.382 1.179 1.652 -.7088 -10.04 -49.48 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014473-01 CCOC(=O)CN1C2=NC(Cl)=C(Cl)N=C2N=C1C(F)(F)F -4.448 -.9907 -2.324 -1.024 -.6289 -.08256 1.237 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID014483-02 CNCC\C=C1/C2=C(CCC3=C1C=CC=C3)C=CC=C2 1.403 3.722 2.359 2.057 .8853 .6354 1.34 2.18 -.1841 1.285 .3858 2.569 -4.142 1.557 -.7329 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014494-01 CCC1=C(O)C2=C(C(=O)C3=C(C=C(O)C(C(O)=O)=C3C(O)=O)C2=O)C(O)=C1C(C)=O .7584 .0333 .6217 2.723 2.554 -.3767 -15.92 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014506-01 C(CNC1=C2C=CC=CC2=NN=N1)CC3=CC=CC=C3 .8444 -.1737 -1.092 .4312 2.07 .4999 3.775 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014507-01 CS(=O)(=O)N(CC(O)=O)CC1=CC=CC=C1 -.6099 -1.511 -3.395 -.9258 .2477 -.3775 2.512 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014527-01 COC1=CC2=C(SC3=C(C=CC=C3)N2CC[C@H]4CCCCN4C)C=C1 .6886 -1.459 -.3144 -.9649 -2.589 4.949 -5.794 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014542-01 COC1=CC=C(NC(=S)NC2=CC=CC=C2)C=C1 -.6649 -1.189 -2.092 -1.879 -1.406 -.649 2.697 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014546-01 CC(C)CO[C@@H]([C@H](C)Br)C1=CC2=C(OCO2)C=C1 .5371 1.891 -1.598 -3.726 5.062 8.184 -.3457 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014548-01 OC(=O)C\C(C#N)=C(\C1=CC=CC=C1)C2=CC=CC=C2 -.9181 -1.639 -1.129 -3.835 -2.664 5.567 2.361 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014578-01 OC1=NC(S)=NC(SCC2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)=N1 -.08196 -1.753 -.2324 1.471 3.238 7.423 39.18 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014580-01 CCCC1=CC=NC=C1.CC2=C(C)[NH+]([O-])[Rh+3]3(Cl)(Cl)(N2[O-])[N+]([O-])=C(C)C(C)=[N+]3[O-] .01764 -1.451 -.2736 .6024 2.074 1.164 2.311 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014620-01 CC1=NC=C(N1CCN=[N+]=[N-])[N+]([O-])=O -1.118 .4064 -1.202 1.332 -.1241 4.32 1.752 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014634-01 CN1CCN(CC1)C2=C(C=NC=C2)S(=O)(=O)N3CCN(C)CC3 -1.723 .6514 -1.353 -2.478 -1.253 3.162 1.79 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014640-01 N(NC1=CC=CC(=C1)C2=NN=NN2)C3=CC(=CC=C3)C4=NN=NN4 -5.263 2.441 .6687 -2.923 -.4659 -.5663 .08069 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014672-01 CC(C)(OC1=CC=C(C=C1)C2=C3C=CC=CC3=CC=C2)C(O)=O .298 .536 -.2524 -.6198 -1.196 1.281 3.183 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014678-01 C\C(=C/C1=CC=C(Cl)C=C1)C(C)(C)C(O)=O .2683 .03066 2.698 -2.039 -2.24 -3.689 -6.124 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014683-01 CN(C)C\C=C(/C1=CC=C(Br)C=C1)C2=CC=CN=C2 -.334 -.7872 -.946 .7225 .7339 .06593 2.453 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014700-01 CC1=C(NC2=C(C#N)C(N)=C(S2)C(=O)C3=CC4=C(O3)C=CC(Cl)=C4)C=CC(Cl)=C1 -.7253 1.263 -2.824 .5562 1.337 -1.417 -18.95 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014707-01 NC1=C(SCC2=CSC(=N2)C3=CC=C(Cl)C=C3)C=CC=C1 .3858 -1.098 .7707 1.075 -1.02 1.471 -1.567 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014719-01 O[C@@H](CS(=O)(=O)NNC1=CC=CC=C1)C(Cl)(Cl)Cl 1.036 .7018 -1.22 -.06859 -.8263 -.3149 -3.083 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014720-01 OC(=O)[C@@H]1CS[C@@]2(CCCN(CC3=CC=CC=C3)C2)N1 -4.542 .3971 1.433 -1.012 -.1817 2.929 2.637 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014732-01 NC1(CCCCC1)P(O)(O)=O .9029 1.573 -.4299 .3728 -.2553 -1.283 -.3697 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014737-01 CC1=CC=C(C=C1)S(=O)(=O)NC(=O)OC23COCN2COC3 -.2854 -.1642 .02797 1.036 -2.175 .008377 .3425 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014748-01 CC1=NOC(NC(=O)NC2=C(F)C=CC=C2)=C1C#N 2.741 1.043 .9904 1.077 2.035 2.697 -7.861 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014772-01 CC1=CC2=C(C)C=C(N\N=C/C3=NC(C)=CC=C3)N=C2C=C1 .2657 .1492 .9689 1.653 2.309 .2354 -21.31 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014789-01 N#C\C(=C\NCCN1CCN(CC1)\C=C(/C#N)C#N)C#N -4.251 .5701 -.9931 -.5087 -.3523 -.6809 1.821 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014793-01 C[C@@H](CS(=O)(=O)CC1=CC=CC=C1)C(N)=O -.02203 .1961 -.4289 1.364 -.6213 -.2515 -.5885 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014801-01 NC1=NC=NC2=C1N=CN2[C@H]3O[C@H](CO)[C@H](O)[C@H]3N=[N+]=[N-] -2.322 .3102 -2.551 -1.239 -1.549 .7613 2.183 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014817-01 C[S@](=N)(=O)CC[C@H](N)P(O)(O)=O 1.334 .8015 .1945 -.3283 1.247 -1.072 -1.929 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014846-01 N1N=C(C=C1C2=CC=CN=C2)C3=NNC(=C3)C4=CC=CN=C4 -1.71 .6605 .5231 -1.433 .7443 2.073 3.007 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014852-01 NC1=NC(=CC(=N1)C2=CC(=NC(N)=N2)C3=CC=C4C=CC=CC4=C3)C5=CC=C6C=CC=CC6=C5 -1.598 .5783 .2528 -.1751 -.8885 .1188 .1473 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014894-01 IC1=CC2=C(NC3=C(C=C(NC4=CC5=[N+](C6=CC=CC=C6)C7=CC(I)=CC=C7N=C5C=C4)C=C3)N2C8=CC=CC=C8)C=C1 .8083 2.749 1.194 1.409 .03885 -4.573 -15.52 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014895-01 C[C@H](CN(C)C)C(O)(C1=CC=CC=C1)C2=CC=CC=C2 -.4339 1.333 1.626 .7693 .1128 .8605 2 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014906-01 COC1=CC2=C3C=C1OC4=C5[C@H](CN(C)CC5=CC(OC)=C4OC)CC6=CC(OC7=CC=C(C[C@@H]3N(C)CC2)C=C7)=C(O)C=C6 .3517 1.11 -.36 -.07122 -.4865 1.34 -1.242 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014909-01 NC(=O)C\C=C/CC(N)=O -.2641 -.2547 .08459 -1.046 -3.469 -.8978 -.993 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014929-01 CC(C)(CCC1=NC2=C(N1)C=CC=C2)C(O)=O .05277 -1.312 -.167 -2.269 -.5771 -4.546 -6.071 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014933-01 OCCN(CO)CO -1.396 -1.017 -.7034 -.2798 -1.538 .6629 1.665 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014959-01 COC1=C2C[C@@H](CCC2=C(Br)C=C1)C(O)=O 1.015 2.038 2.522 .4083 -.7988 -2.572 20.02 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014979-01 NC1=NC=NC2=C1SN=C2[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O 3.013 .1132 1.073 -3.071 2.165 2.173 -.9258 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014982-01 NCCC1(CCNCC1)[N+]([O-])=O .9507 2.152 .6731 .6779 1.236 -2.523 -3.906 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID014984-01 [O-][N+](=O)C1=CC=C2N=CC=CC2=C1CCC3=C4C=CC=NC4=CC=C3[N+]([O-])=O -.8056 .3915 -.8346 -.3451 -.7607 -.4174 -3.106 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID014990-01 BrC1=CC=C(C=C1)[C@H]2CN3CCSC3=N2 -.00421 .3711 2.079 -.9381 -.9721 1.212 -.9256 .3706 -.5635 -.5971 -.3446 1.015 -.6549 .4159 -1.681 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015006-01 CN1CCC=C(C1)C(=O)OCC#C -.6422 -.1376 1.738 -.4254 2.375 1.53 1.472 1.237 1.145 .6192 .4523 .2076 -.4819 .97 .4559 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015011-01 NC1(CCCCC1)C(O)=O 4.876 3.945 1.764 .5408 -.6081 3.056 1.588 2.403 1.269 -1.902 .04335 -.4351 -1.491 .5766 -.1329 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015090-01 C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]34C)[C@H]1CC[C@H]2O .4493 1.124 1.176 2.24 2.272 2.776 1.212 .8327 -.03642 -.01701 -.195 -.0972 -1.048 .7738 -1.121 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID015095-02 CN(C)CC\C=C1/C2=C(CCC3=C1C=CC=C3)C=CC=C2 1.314 1.188 1.089 .7188 1.052 -1.422 -.719 -2.834 .5954 -.3882 .6786 1.166 1.458 .09897 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015139-01 O=C1C=CC(=O)C=C1 1.235 3.424 1.819 .2576 .08866 2.066 .8764 .4007 -.6448 -1.661 .0632 -.2764 -1.982 1.829 .3696 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015140-01 BrC1=CC=C(\C=C/CNCCNS(=O)(=O)C2=C3C=CN=CC3=CC=C2)C=C1 -.8813 1.097 .2255 .2778 1.872 4.452 .8666 .5341 -1.556 -1.253 -1.505 -.2604 -2.095 3.036 .4429 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015144-01 NC1=NC(OCC2=CC=CC=C2)=C3N=CNC3=N1 -1.084 -.5566 -.5608 -.3796 .53 .6555 -.1082 .5638 1.561 1.395 2.27 1.565 -1.34 -3.137 -23.05 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015163-01 N[C@@H](CO)C(=O)NNCC1=C(O)C(O)=C(O)C=C1 -1.075 -1.727 .3895 -1.672 .7776 3.548 -.2423 -1.605 .12 .769 .1748 1.255 -1.926 -1.059 -.2512 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015172-01 OC[C@@H]1O[C@H](C[C@@H]1O)N2C=C(\C=C/Br)C(=O)NC2=O -.5636 -1.21 -1.152 .03503 .29 -1.479 -2.166 -1.22 .1945 -.2627 -.9656 -.3729 -.85 1.108 2.325 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015189-01 C[C@@H]1[C@@H]2CC3=C(C=C(O)C=C3)[C@@]1(C)CCN2CC4CC4 .7149 1.258 .2655 .7479 -.4291 .2851 -.3349 .2563 .2178 .3466 .2591 .5958 1.62 2.203 -4.882 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015199-01 OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl 1.21 1.573 .4392 .2571 .1007 1.84 -.2196 2.431 -.2056 .353 -1.359 .3122 -2.5 .03637 1.973 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015213-02 N[C@@H]1CONC1=O 1.038 -.1263 -.2522 2.377 .4436 1.14 -.5508 -1.024 -1.245 -2.108 -.2687 .396 -2.009 -.006385 -.2746 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015219-01 C[N+](C)(C)CCO 1.313 -.05691 2.144 -1.297 .3613 -.9772 -1.49 -1.216 -1.732 -1.183 -.7346 -1.265 -.5687 1.869 .8073 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015220-01 NC(=O)C1=CC(N2CC2)=C(C=C1[N+]([O-])=O)[N+]([O-])=O 1.078 .2202 -.194 1.169 -.2102 .6365 .05613 -.04348 -1.885 -1.196 -.9276 -1.66 -1.425 .6681 1.213 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015221-01 NCCC(=O)NCCC1=CN=CN1 3.408 2.761 2.762 2.575 1.912 1.813 -.7667 -3.216 -2.108 -1.363 -1.955 -.4769 -2.021 .176 2.128 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015249-01 CN1[C@H](CCC1=O)C2=CC=CN=C2 -.7772 -1.709 -2.525 -.5924 -1.231 -1.045 -.4784 -3.27 -1.856 .3262 1.541 1.635 .2634 2.247 -1.272 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015260-01 N[C@H](C(=O)N[C@H]1[C@@H]2SCC(Cl)=C(N2C1=O)C(O)=O)C3=CC=CC=C3 .7391 -.03441 1.269 .3555 2.069 -.6401 -.3791 -.6999 1.026 -.3868 -.2228 -.4899 .2766 1.716 -.9114 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015269-01 CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(NC(=O)C=C3)C=C2 1.376 1.5 .5988 1.773 -.6861 1.69 .06026 -3.075 -.2606 .8124 .3176 1.311 -.752 1.502 -2.21 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015292-01 COC1=CC=C2C[C@@H]3N(C)CCC4=C3C(=CC=C4)C2=C1O 2.894 3.426 2.139 .9247 2.114 3.74 1.854 1.042 1.336 -.04964 .8919 2.141 .08367 -.866 -11.4 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID015339-01 CC1=CC(N)=C2C=CC=CC2=[N+]1CCCCCCCCCC[N+]3=C4C=CC=CC4=C(N)C=C3C .7654 3.687 1.311 .9618 3.382 2.262 1.134 -.9139 1.611 -.4138 1.816 1.365 -.07194 .07033 -14.91 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 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.0000571429 ID016060-01 CCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)C(\C)=C\C)C(C)=C2[C@@H]3OC(=O)[C@](C)(O)[C@@]3(O)[C@@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC .704 1.768 1.231 -.571 .1109 .2376 -1.487 1.029 -.1712 -.8468 -1.647 .1528 -1.204 .5924 .7265 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID016062-01 OC1=C(C=CC(\C=C(/C#N)C#N)=C1)[N+]([O-])=O -1.403 -.4733 -2.217 -.863 -1.416 1.97 -2.026 -1.406 .8818 -1.398 -1.373 -.6 -1.119 .6581 3.258 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID016071-02 CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC(Cl)=C(Cl)C=C3 -.7016 .7887 2.602 -.01401 .1627 -.02872 -.06365 1.981 -.8108 -.2676 -.7326 -1.31 -3.903 -1.021 4.057 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 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.0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID016117-01 [Na+].NC1=NC=NC2=C1N=C(Br)N2[C@@H]3O[C@H]4COP([O-])(=O)O[C@@H]4[C@H]3O -2.597 -1.25 -2.717 -2.976 -2.478 .118 -.2428 -1.618 -.5292 -.8847 -.9105 .1872 -.5986 .596 -3.217 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID016128-01 OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2 -.5572 -.1263 -1.717 -2.216 .5091 1.416 -.7618 -1.423 -.5245 -.554 -1.426 -1.295 -2.121 -.5488 1.107 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID016139-01 CS(O)(=O)=O.CN1C[C@H](C[C@@H]2[C@@H]1CC3=CNC4=C3C2=CC=C4)C(=O)N[C@]5(C)O[C@]6(O)[C@H]7CCCN7C(=O)[C@H](CC8=CC=CC=C8)N6C5=O 2.235 -.7644 -.3834 -.8387 1.312 .3333 .634 .158 1.454 .8746 2.969 2.874 2.192 1.377 -3.01 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID016140-01 OC(=O)CCC(O)=O.CN(C)CCO[C@](C)(C1=CC=CC=C1)C2=CC=CC=N2 3.163 1.508 1.695 2.132 2.04 2.788 1.3 1.911 2.295 -.6089 .2395 -1.529 -2.053 2.634 .3502 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID016153-01 [Na+].C[C@@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]34C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC([O-])=O -2.286 -.314 -.2712 -.7083 -2.598 -.5597 -.5066 1.451 .3368 2.24 -1.428 1.689 -.8655 2.49 -.429 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID016155-02 O[C@@H]([C@@H](O)C(O)=O)C(O)=O.CC(C)NC[C@H](O)C1=CC(O)=C(O)C=C1 1.02 1.675 1.355 -.7507 1.097 -1.018 .7424 -.4018 -.6752 .7758 1.403 3.102 -.3194 1.832 -2.142 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID016183-01 [Na+].NC(=O)C([O-])=O -.9231 -.1036 1.979 .5137 1.053 .9174 .2181 .4552 -.22 -1.276 -.5591 .9022 -1.961 1.311 -.8486 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID016190-01 [Na+].[Na+].[Na+].[Na+].CC1=C(O)C(C=O)=C(COP([O-])([O-])=O)C(=N1)\N=N/C2=CC(=C3C=C(C=C(C3=C2)S([O-])(=O)=O)[N+]([O-])=O)S([O-])(=O)=O -1.203 .9821 -.7311 .5348 .461 1.685 -2.233 .4203 -.1074 -.9696 .6367 .5168 1.693 5.574 -2.29 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID016200-01 O[C@@H]([C@@H](O)C(O)=O)C(O)=O.FC1=CC=C(C=C1)C(=O)C2CCN(CCN3C(=O)NC4=C(C=CC=C4)C3=O)CC2 .8333 -1.642 -1.622 -1.586 -.2864 -1.252 -1.183 -1.195 -2.158 -1.859 -.1605 -.07429 .629 .3316 -2.688 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 .0000571429 ID016202-01 [Na+].[Na+].[Fe++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[O+] 2.658 -.2882 -.3967 -.2915 3.459 1.248 2.43 1.126 2.985 1.038 1.194 1.637 .7661 3.459 -2.317 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016249-01 OC[C@H](NC(=O)C(Cl)Cl)[C@@H](O)C1=CC=C(C=C1)[N+]([O-])=O 1.415 .3427 -1.259 .4331 -.03929 -2.418 -.4634 -1.792 -2.042 -.325 -.8614 -1.35 1.512 -.2336 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016271-01 C(C1=NCCN1)C2=CC=CC=C2 -1.394 -1.924 -1.339 -.443 .8054 .9003 .9601 -1.15 -1.338 .1518 .6198 1.233 2.505 .9844 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016287-01 CNC(=O)OC1=CC2=C(C=C1)N(C)[C@H]3N(C)CC[C@]23C -.1256 -2.042 1.728 -.8011 .1695 -2.001 .1344 -1.528 -.05948 -.4487 -1.1 -1.876 -1.507 -2.553 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016343-01 CN(C)CC1=CNC2=C1C=CC=C2 -.3117 -1.162 -.4333 .3307 .63 -.5041 .1648 -.3058 1.532 -1.01 .1408 -.3174 -1.526 2.371 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016350-01 COC1=C(OC[C@H](O)CO)C=CC=C1 -.07912 -1.473 -.7766 -.4748 -1.387 .5584 -1.838 .01014 -.06178 -.6393 -.1464 2.735 .5546 2.316 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016368-01 O[C@H]([C@@H]1C[C@H]2CCN1C[C@@H]2C=C)C3=C4C=CC=CC4=NC=C3 -.8128 -.7069 -.3483 1.359 .5406 .2961 1.091 -.5902 .6502 .5261 1.362 -.1263 .2375 1.161 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016383-01 CN1C(=O)OC(C)(C)C1=O -1.008 -1.924 -1.706 .3775 .4503 -1.2 -1.703 -2.815 -.5438 1.888 .3993 1.681 3.748 .9667 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016388-01 COC1=C(OC)C2=C(C=C1)[C@@H](OC2=O)[C@@H]3N(C)CCC4=CC5=C(OCO5)C(OC)=C34 -.9739 -1.349 -.3326 -.7075 -.3363 -1.426 -1.435 -1.402 -.3308 -2.388 .1793 .7829 .09703 3.218 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016418-01 COC1=C2OC=CC2=CC3=C1OC(=O)C=C3 -.1597 -.951 -.583 .09939 2.104 .9429 1.281 -1.503 .9447 1.607 -.4239 .584 -4.326 -15.65 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016430-01 NC1=NC(=O)N(C=N1)[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O -.364 1.016 .5574 1.97 .8423 -.09833 -.3381 -.2658 1.104 .7324 -1.454 -1.661 -.9659 -1.566 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016452-01 C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@]12C -2.344 -2.465 -.3113 -.5087 -.7598 -1.136 -.9592 -.4211 -1.004 .2731 -.2716 .04828 .5641 2.37 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016466-01 CN1[C@H](CCC1=O)C2=CC=CN=C2 .5729 1.127 .1087 -.2985 -2.045 -1.906 -1.56 -4.05 -.3183 2.207 -.1823 -1.937 2.087 -2.551 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016469-01 OC(=O)[C@@H]1CCCNC1 -.4875 -.4293 -.2617 -.5229 .03213 -2.007 -.009913 -2.429 .4918 -2.027 .4912 .8899 1.152 5.379 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016475-01 CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@H]4CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@]2(O)[C@H]7CCCN7C1=O)C(C)C 4.195 5.538 -1.334 -.8625 -.8349 -2.223 .05391 -3.001 3.588 -4.832 -7.9 -8.527 -13.22 -24.91 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016478-01 COC1=CC(=CC(OC)=C1OC)[C@@H]2[C@@H]3[C@@H](COC3=O)[C@H](O)C4=C2C=C5OCOC5=C4 -1.133 -1.079 1.118 1.146 -1.41 -.9601 .09995 -2.738 -1.561 -.6276 -2.907 -2.605 -.7926 -2.613 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID016488-02 C(NC1=C2NC=NC2=NC=N1)C3=CC=CO3 -1.184 .07015 -.1423 -.2186 -.4611 .04196 1.323 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016513-01 NC(=N)N1CCC2=C(C1)C=CC=C2 .6179 -1.307 .3713 1.445 .7561 1.88 -.3352 -.6771 .8512 -.4542 .8303 1.44 3.986 2.574 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016530-01 COC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1 .5345 -.4905 -.117 .9879 .1784 -1.22 -.1671 -1.4 -.3376 -.7786 .09105 .1266 -.1642 .1685 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016539-01 CC(=O)NC1=CC2=C(OC1=O)C=CC=C2 -1.601 -1.465 -2.394 .2903 .4594 2.362 .1849 .6875 3.289 1.211 1.056 -1.365 -7.668 -14.86 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016550-01 CC1=NNC(=O)NC1=O 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-.08867 .6351 1.281 3.634 3.214 5.684 1.546 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016774-01 C[C@H]1CS(=O)(=O)CCN1\N=C/C2=CC=C(O2)[N+]([O-])=O -.9066 -.3576 .03927 1.065 -.04041 -1.147 -2.059 -3.958 -1.108 -2.486 -3.021 -2.058 -2.86 3.269 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016796-01 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@H](O)CC(O)=O .4788 .4777 1.913 1.222 1.11 .7179 -1.654 -1.523 -.04662 1.488 .6236 -.7403 1.455 -2.474 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016821-01 COC1=CC(=CC(OC)=C1O)[C@@H]2[C@@H]3[C@@H](COC3=O)[C@H](O[C@H]4O[C@H]5CO[C@@H](C)O[C@H]5[C@@H](O)[C@@H]4O)C6=C2C=C7OCOC7=C6 -1.302 -.9289 -.7721 -1.586 -2.624 -1.731 -1.823 -2.358 1.91 .5538 1.69 3.066 4.119 -.3826 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016825-01 ClC1=CC=C(OCC(=O)N2CCN(CC3=CC4=C(OCO4)C=C3)CC2)C=C1 -.1794 .2643 -.793 .619 2.34 1.21 2.292 1.038 .4013 .4204 .2922 .2141 .2212 .5567 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016846-01 C[C@@H](C(O)=O)C1=CC=C(C=C1)C(=O)C2=CC=CS2 -1.555 -.01375 .1275 .6195 1.623 .5179 -.2843 -1.207 -1.248 .4862 -2.655 -1.206 -.5802 -1.192 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016847-01 C[C@H]1NC(=O)NC1=O -3.846 -1.803 -.859 1.056 2.715 1.02 1.906 -1.297 .8285 .2194 .5827 .5086 -.1614 2.614 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016880-01 CC(C)NC[C@H](O)COC1=CC=C(CC(N)=O)C=C1 -.599 -.8248 -1.767 -.02308 1.504 .3083 1.489 .1543 1.296 1.206 .4352 3.139 3.341 -.1195 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016909-01 OC[C@H](O)COC(=O)C1=C(NC2=CC=NC3=C2C=CC(Cl)=C3)C=CC=C1 -.8038 -1.28 .4835 .8661 1.025 .446 1.723 1.343 2.254 2.649 2.587 2.114 -1.775 -4.155 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016919-01 CO[C@H]1C=CO[C@]2(C)OC3=C(C2=O)C4=C(C(=O)C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C)=C5NC6(CCN(CC(C)C)CC6)N=C45)C(O)=C3C -1.406 -1.584 -1.925 -1.765 -.2285 -3.006 -1.059 -3.408 -1.896 -1.935 -1.737 1.306 -2.076 8.048 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016924-01 COC1=C(C=CC(=C1)S(C)=O)C2=NC3=C(N2)C=CC=N3 -1.488 -3.562 -3.739 -3.853 .3035 -3.071 -.1034 -.05805 .4936 -3.101 .8068 -1.797 .2529 -8.124 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016926-01 CCOC(=O)O[C@@]1(CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@@]12C)C(=O)COC(=O)CC -2.529 -.7304 -.8867 .9778 -.609 -2.868 -.799 .9384 1.955 1.879 5.003 1.12 4.081 -2.322 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016935-02 C[C@]12N[C@@H](CC3=C1C=CC=C3)C4=C2C=CC=C4 -.9578 .1084 .5832 .07437 .973 .439 -.1771 -1.808 .8208 .7916 .9572 .03217 1.059 -1.774 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016942-01 CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)\C(=N\OCOCCOC)[C@H](C)[C@H](O)[C@]1(C)O -.5968 -1.616 -2.044 -.2873 .5297 -1.482 -.6065 -1.588 .6339 1.032 1.511 1.458 .9914 3.699 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016974-01 C(CN1CCOCC1)NC2=CC3=C(N=N2)C4=C(CCC3)C=CC=C4 5.532 2.356 2.063 1.761 2.753 -2.122 1.871 -2.652 1.282 -.371 -2.853 -1.204 -4.371 -1.464 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID016993-01 N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O -1.217 -.7851 .8713 -.3666 -.008057 .8925 .4926 -.1529 1.024 .5638 -.8395 -1.374 .2304 -2.501 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID017016-01 CC(C)CCC(O)=O.C[C@]12CCC[C@@H]1[C@H]3[C@H](CC2=O)[C@]4(C)CCC(=O)C[C@@H]4CC3=O -.9123 -.9946 -.3476 1.03 .1488 -.6736 -.2529 -1.101 .03096 -.3067 .844 -.8423 1.499 -3.718 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID017024-01 O.CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@@H](O)CC5=C(C=C6OCOC6=C5)[C@H]14 .5915 .8306 .7314 1.199 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.0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID017054-01 O.O.Cl.COC1=CC2=C(C=C1)C3=C(N2)C(C)=NCC3 .5323 2.413 1.084 2.689 2.217 1.531 2.466 .04141 .5899 1.097 .9867 -1.685 -3.362 -18.2 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID017055-01 [Ca++].NC1=NC(=O)C2=C(NC[C@@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1 -.3236 .5726 1.667 1.942 1.639 .08217 1.815 -.5717 1.128 -.749 -.5515 -1.318 -.1952 -3.596 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID017060-01 O.O.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@@]2(O)C(=O)C(C(N)=O)=C1O -2.426 -.1834 -1.518 .811 -1.056 -.7443 -1.47 -3.877 -2.09 -1.014 -2.16 .4255 3.344 9.457 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID017069-01 O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O 2.547 .3217 .06827 .9834 -1.111 -1.197 -1.209 -1.58 -.7968 .9962 1.881 1.833 3.924 -.3002 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID017074-01 CS(O)(=O)=O.CC(C)[C@@]5(NC(=O)[C@@H]1C[C@@H]2[C@H](CC3=CNC4=C3C2=CC=C4)N(C)C1)O[C@]6(O)[C@H]7CCCN7C(=O)CN6C5=O .5645 -.8954 -1.566 .5495 2.586 -.4909 .6253 .5791 2.209 .2683 1.784 -.183 -2.087 -6.784 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID017115-01 O[C@H](CC(O)=O)C(O)=O.O[C@H](CC(O)=O)C(O)=O.CCSC1=CC2=C(SC3=C(C=CC=C3)N2CCCN4CCN(C)CC4)C=C1 -.3131 .325 1.441 1.049 1.057 -.06216 1.895 1.615 2.323 2.565 2.915 -.6584 -5.035 -16.33 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID017140-01 O.O[C@@H]([C@@H](O)C(O)=O)C(O)=O.FC1=CC=C(C=C1)C(=O)C2CCN(CCN3C(=O)NC4=C(C=CC=C4)C3=O)CC2 1.277 1.478 .9492 .3823 -.3264 1.462 -.5454 -.9569 .3907 1.824 2.883 3.68 -7.677 .9265 conc .0000000007 .0000000016 .0000000037 .0000000082 .0000000183 .0000000409 .0000000915 .0000002045 .0000004572 .0000010224 .000002286 .0000051115 .0000114293 .0000255558 ID017157-01 O[C+]([O-])\C=C/[C+](O)[O-].ClC1=CC2=C(C=C1)N(C3CCN(CCCN4C(=O)NC5=C4C=CC=C5)CC3)C(=O)N2 1.133 -.3964 -.2218 .9933 1.339 -1.085 -.4143 -1.42 -1.192 -.02238 -.3243 -.02165 1.143 -.458 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017168-01 COC1=C(O)C=C2CCN[C@@H](C)C2=C1 -.292 -1.212 .9997 -.2613 1.454 .8536 2.096 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017190-01 OC1=CC=CC(=C1)C2=CC(=O)C3=C(O2)C(O)=C(O)C=C3 1.677 3.272 3.248 2.325 3.426 -10.21 -54.88 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017197-01 OC1=C(C=CC=C1)C2=CC(=O)C3=C4C=CC=CC4=CC=C3O2 1.929 .5883 -4.826 -30.04 -74.88 -93.03 -98.31 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017227-01 C[C@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 -2.09 -2.406 -3.646 -.01728 2.067 -1.556 4.18 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017248-01 CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O -1.811 -.8894 -1.701 3.436 1.055 -1.326 -.4205 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017254-01 C[C@@H]1CCCC=C[C@H]2C[C@H](O)C[C@@H]2[C@H](O)C=CC(=O)O1 -1.035 -2.18 -.5763 .3586 -.4751 .04862 3.914 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017256-02 COC1=CC=C2CN(C)CC[C@@]34C=C[C@@H](O)C[C@@H]3OC1=C24 -4.013 -1.965 .6749 -1.927 1.445 1.766 5.484 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017261-01 COC1=CC2=CC3=C4C(CCN3C)=CC(OC)=C(OC)C4=C2C=C1OC 1.245 1.542 1.774 .001841 1.015 -1.244 -11.94 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017289-01 C[C@@H]1C[C@@]2(C)OC3=C(C=CC=C3)[C@H]4OC[C@]1(COC(=O)NC5=CC=CC=C5)[C@@H](C)[C@H]24 -.5127 .7312 -2.668 -1.618 .7007 3.083 2.459 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017290-01 COC1=CC=C(C=C1)[C@@H]2OC[C@]3(COC(C)=O)[C@H](C)C=C(C)[C@@H]2[C@H]3C -.8108 .8047 1.211 -.07317 .0254 1.686 3.938 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017298-01 C=CCCN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2 -.3337 -.3102 .7105 2.364 .2975 -.4006 3.05 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017302-01 CN1[C@@H](C[C@@H](O)C2=CC=CC=C2)CCC[C@@H]1CC(=O)C3=CC=CC=C3 -.00347 .9743 2.03 .1797 2.754 2.303 3.245 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017309-01 C[C@@]12[C@H](CC[C@@]1(O)[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@H]2O)C5=CC(=O)OC5 -.04615 -.7172 -1.89 .588 .08132 .009362 1.429 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017319-01 CC(C)(C)[C@@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@H]4OC(=O)[C@@H](O)[C@@]134 -2.391 -.3383 -.6047 -2.147 -1.159 -2.259 4.706 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017329-01 C[C@@H]1C(=O)O[C@@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](O)C(=O)OC6O[C@]4(C(=O)O5)[C@@]12O -2.109 -2.885 -1.412 -1.906 -.2085 1.251 5.224 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017330-01 COC1=CC=C(C[C@@H]2NC[C@H](O)[C@H]2OC(C)=O)C=C1 -1.122 -1.567 .03665 -.366 -.2666 .4169 4.423 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017336-01 C[N+]1=CC2=CC3=C(OCO3)C=C2CC1 -1.287 .08505 1.118 -1.676 .1024 -.1326 1.145 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017377-01 O=C1C=CC=C2[C@H]3C[C@@H](CN12)[C@H]4CCCCN4C3 1.075 3.029 2.488 2.255 2.083 -7.826 -45.39 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017381-01 COC1=CC2=C3[C@H](CC4=CC(O)=C(OC)C=C4C3=C1O)N(C)CC2 .486 2.09 2.876 1.987 .5665 -6.83 -38.93 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017386-01 COC1=CC2=C(C=C1OC)C(=O)CC3=C(CN(C)CC2)C4=C(OCO4)C=C3 -2.501 -.4774 -.9014 -.8126 -1.885 -.2669 -1.088 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017411-01 C[C@@H](CN1CCCC2=C1C=C(C)C(C)=N2)O\N=C(/C)C -.8174 -1.182 -.08742 -.6258 1.274 -1.8 1.867 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017416-01 C[C@H](O\N=C(/C)C)C1=CN(N=N1)[C@H](CO)CC2=CC=CC=C2 -4.011 -2.211 -1.761 -1.223 .9907 -1.457 -1.515 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017425-01 CO[C@@H]1COC(=O)CC=C[C@@H](C)[C@H]2O[C@H](COC(=O)CC=C[C@H]1C)[C@H](O)C=C2 .01999 -.3973 1.785 1.013 .7871 .2697 2.96 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017459-01 C[C@H]1COC(=O)CC=C[C@@H](C)[C@H]2O[C@H](COC1=O)[C@@H](O)C=C2 -.7722 -.1849 -.2917 1.251 .6341 2.075 .2942 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017469-01 CO[C@H]1COC(=O)CC=C[C@H](C)COC(=O)[C@@H](OCC2=CC=CC=C2)C=C[C@@H]1C -4.038 1.033 -.377 -.8719 -.6282 -.4955 2.416 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017497-01 CO[C@@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](C)NC(=O)CC=C[C@@H]1C .8184 .01007 1.635 .8904 -.4978 1.027 5.756 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017499-01 CO[C@H]1COC(=O)CC=C[C@H](C)[C@H](COC(=O)[C@@H](C)NC(=O)CC=C[C@@H]1C)OC 1.799 .6724 .6657 1.657 .1039 .4574 4.612 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017517-01 CO[C@@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H](COCC3=CC=CC=C3)NC(=O)CC=C[C@H]1C 1.382 1.459 .5925 1.25 1.869 1.034 8.414 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017519-01 CO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H]2CCCN2C(=O)CC=C[C@H]1C -2.043 -.9711 -.9773 -3.175 .4326 -.4676 3.42 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017539-01 COC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)CO -2.25 -1.404 -.8884 -.1263 -.6211 1.713 -1.401 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017557-01 COC1=CC=C(O[C@H]2C=C[C@H](O[C@H]2COC(=O)CC\C(C)=N/O[C@@H](C)C3=CN(N=N3)[C@H](CO)CC4=CC=CC=C4)C5=CC=CC=C5)C=C1 .9656 .4415 -.3902 1.856 -.2101 .2409 1.831 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017566-01 C[C@@H](CN1CCCC2=C1C=C(C)C(C)=N2)O\N=C(\C)CCC(=O)OC[C@@H]3O[C@@H](C=C[C@@H]3OC4=CC=C(C)C=C4)C#CC5=CC=CC=C5 -2.017 -.4802 1.801 1.573 .168 .09811 -2.053 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017571-01 C[C@H](O\N=C(\C)CCC(=O)OC[C@@H]1O[C@@H](C=C[C@@H]1OC2=CC=C(C)C=C2)C#CC3=CC=CC=C3)C4=CN(N=N4)[C@H](CO)CC5=CC=CC=C5 -3.116 -.409 2.291 1.593 -.7929 1.447 3.03 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017579-01 C[C@@H](CN1CCCCC2=C1C=C(C)C(C)=N2)O\N=C/C[C@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)C=C3 -.7475 .03579 -1.857 2.773 .5492 1.457 2.848 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017597-01 C\C(CCN1CCCCC2=C1C=C(C)C(C)=N2)=N/OC[C@@H](O)COCC3=CC=CO3 -.7201 .9102 2.828 1.162 -.07285 -.4312 -2.893 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017600-01 C[C@H](O\N=C(/C)CCN1CCCCC2=C1C=C(C)C(C)=N2)C3=CC(=NO3)C4=C(C)C=C(C)C=C4C -3.089 -1.64 .04005 -.9305 -.1894 -.1598 -.6513 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017627-02 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)C2=CC=C(\C=N/O[C@@H](C)C3=CN(N=N3)[C@H](CO)CC4=CC=CC=C4)C=C2)C5=CC=C(C)C=C5 -28.52 -30.81 -29.3 -23.28 -28.01 -19.18 -27.62 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017632-01 COC(=O)C\C=C/[C@@H](C)[C@H](NS(=O)(=O)C1=CC=C(C)C=C1)\C=N/OC[C@@H]2O[C@@H](C=C[C@@H]2OC3=CC=C(OC)C=C3)C4=CC=CC=C4 -1.87 1.401 -1.622 .4192 1.638 .6379 -1.141 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017649-01 COC1=CC=CC(=C1)[C@@H]2OC3=C(C=C(OC)C=C3)\C(=N\O[C@@H](C)CN4CCCCC5=C4C=C(C)C(C)=N5)[C@@H]2O -.8403 .09914 .04239 .06252 1.103 1.223 -.1256 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017667-02 CCN1C(=O)[C@H]2CC[C@@H]3[C@@H](C2C1=O)[C@H](O)[C@H](O)C\C3=N\OC[C@@H](O)COCC4=CC=CO4 .9947 1.363 3.12 2.692 -.5497 2.843 3.553 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017684-01 C[C@H](O\N=C1\[C@H]2O[C@@H]2[C@@H](O)[C@H]3[C@H]1CCN4[N@@]3C(=O)N(C4=O)C5=CC=CC=C5)C6=CC(=NO6)C7=C(C)C=C(C)C=C7C -2.108 .7612 -2.179 -.9013 3.317 7.622 1.228 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017685-01 CC(C)[C@@H](OCC1=CC=CC=C1)[C@H](C)CO\N=C2\[C@H]3O[C@@H]3[C@@H](O)[C@H]4[C@H]2CCN5[N@@]4C(=O)N(C5=O)C6=CC=CC=C6 -.9933 .4723 -1.69 -.8121 -.3942 .9367 -1.154 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017709-01 CCC1=CC2=C(CCN(CC\C(C)=N\OC[C@@H](O)COCC3=CC=CO3)C2)N=C1CC -.01312 4.494 .856 2.474 1.617 2.909 1.71 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017721-01 C\C(CCN1CCC2=C(C1)C=C(C3=CC=CC=C3)C(=N2)C4=CC=CC=C4)=N/OC[C@@H](O)[C@@H]5O[C@@H]6OC(C)(C)O[C@@H]6[C@H]5O -.8575 .3094 -1.538 -.1054 -2.029 1.46 1.506 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017739-02 CO[C@H](\C=N/O[C@@H](C)C1=CN(N=N1)[C@H](CO)CC2=CC=CC=C2)[C@H](C)\C=C/CC(=O)OC -2.955 -.2205 -2.445 -3.361 -4.427 1.463 .09864 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017743-01 COC(=O)[C@H]1[C@@H](C2=CC=CC=C2)[C@]3(OC4=C(C=CC=C4)[C@@]1(O)[C@@H]3O)C5=CC=CC=C5 -4.644 -4.591 -2.321 -1.736 -1.956 -2.808 -2.14 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017762-01 CO[C@@H](C(C)C)[C@@H](C)[C@@H]1OC(=O)C[C@@H]1O .6643 .9351 1.304 .7401 -1.835 .6583 -2.039 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017781-01 COC1=CC=C(C=C1)C2=CN=NC(CCCN3C=CN=C3C4=CC=CC=C4)=N2 .7622 -1.816 -1.325 -.5244 -2.119 -2.515 -2.835 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017801-01 COC1=CC2=C(C=C1)C(=O)[C@H](O)[C@H](O2)C3=CC=CC(=C3)C(F)(F)F 1.592 -1.014 2.671 1.503 1.143 1.535 .6076 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017810-01 O[C@H](C1=CC=C(C=C1)[N+]([O-])=O)C2=CCCCC2=O .3378 -1.436 -.1109 -1.5 .2271 -1.626 6.578 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017821-01 O=C(OCC1=CC=CC=C1)C([C@@H]2CCCC(=O)C2)C(=O)OCC3=CC=CC=C3 -1.359 .2109 .3552 1.031 -1.399 -.5879 -1.056 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017822-01 O[C@H](CCCCBr)C1=CCCCC1=O .9872 .2229 1.155 -.07164 1.23 1.327 -.3537 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017833-01 C[C@@H]1CC[C@H]2N([C@H]1C3=CC=C(C=C3)C4=CC=CO4)C(=O)[C@@H]5CC[C@@H](C)[C@@H](N5C2=O)C6=CC=C(C=C6)C7=CC=CO7 2.198 2.606 2.644 1.682 .23 1.61 -7.533 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017838-01 C\C(C)=N/OCC1=CC=CC(=C1)C2=CC(=NO2)C3=CC=CC=C3 .9305 3.513 1.577 -.5464 -.4154 -1.615 .3402 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017890-01 COC1=CC=C(COC(=O)N\N=C2\C[C@@H](O)[C@@H](O)[C@@H]3C4[C@H](CC[C@H]23)C(=O)N(C4=O)C5=CC(OC6=CC=CC=C6)=CC=C5)C=C1 -2.607 .3526 .7032 -.3555 .2816 -.3351 -3.09 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017900-01 O[C@@H]1C\C(=N\NC(=O)OCC2=CC=CC=C2)[C@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(CC5=CC6=C(OCO6)C=C5)C4=O -1.726 -1.066 -.4414 1.801 .7903 .5303 1.599 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017910-01 CC(=O)OC[C@@H]1O[C@@H](O\N=C2\C[C@@H](O)[C@@H](O)[C@@H]3C4[C@H](CC[C@@H]23)C(=O)N(C4=O)C5=CC(OC6=CC=CC=C6)=CC=C5)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O -1.18 -2.444 .1941 -.09058 -.2206 -2.406 -.7694 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017912-01 CC(C)CO\N=C1\C[C@@H](O)[C@@H](O)[C@@H]2C3[C@H](CC[C@@H]12)C(=O)N(CC4=CC5=C(OCO5)C=C4)C3=O -.4844 -2.311 .209 2.914 .2747 1.042 -.559 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017918-01 O[C@@H]1C\C(=N\NC(=O)OCC2=CC=CC=C2)[C@@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(CC5=CC6=C(OCO6)C=C5)C4=O -2.962 -2.484 -.182 -1.479 -2.718 -.3957 .8036 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID017962-01 CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3[C@@H](C2C1=O)[C@H](O)[C@H](O)C\C3=N\NC(=O)OCC4=CC=C(OC)C=C4 -3.469 -1.454 1.853 1.693 .4944 -.1575 -1.956 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID018000-01 CC(=O)OC[C@@H]1O[C@@H](O\N=C2\C[C@@H](O)[C@@H](O)[C@@H]3C4[C@H](CC[C@H]23)C(=O)N(C5CCCCC5)C4=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O -5.344 -.6478 -.856 .9834 -3.113 -3.002 1.078 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID018006-01 CCOC(=O)N\N=C1\C[C@@H](O)[C@@H](O)[C@@H]2C3[C@H](CC[C@H]12)C(=O)N(CC)C3=O .1021 .3988 1.904 2.143 1.141 -1.064 .328 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID018017-01 O[C@@H]1C\C(=N\NC(=O)OCC2=CC=CC=C2)[C@@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(C5CCCCC5)C4=O 1.947 3.227 2.781 2.508 1.773 2.504 2.253 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID018020-01 CCN1C(=O)[C@H]2CC[C@@H]3[C@@H](C2C1=O)[C@H](O)[C@H](O)C\C3=N\OCC(C)C -2.611 .6735 -.1794 -.3194 -.3049 1.614 2.349 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID018050-01 O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@@H]([C@H]13)C(=O)N(C[C@@H]5CCCO5)C4=O -3.415 .122 -1.431 -4.392 -3.948 .4451 5.777 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID018052-01 CCOC(=O)CCN1C(=O)[C@@H]2CC=C3[C@H]([C@H]2C1=O)[C@H](O)[C@@H]4O[C@@H]4C3=O .4075 2.675 1.708 -.6872 -2.61 1.741 2.4 conc .0000000007 .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 ID018088-01 O[C@@H]1C=CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]12)C(=O)N(C4CCCCC4)C3=O -.09301 1.462 .39 1.237 1.26 1.663 2.549 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID022665-02 CC1=NN(C(=O)C1)C2=CC=CC=C2 .04971 -2.249 -1.28 .7237 -1.77 -1.636 .331 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID022834-02 CN1C=C2C[C@H]3[C@@H](C[C@@H](CNC(=O)OCC4=CC=CC=C4)CN3C)C5=CC=CC1=C25 -.4523 -1.696 .43 3.031 7.557 6.086 -13.86 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID023116-02 CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C -1.262 .5154 .112 -.3315 -1.226 .7057 1.923 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024517-01 CC1=C(C[C@H](N)C(O)=O)C(O)=NO1 1.625 .6217 -.2738 .5079 2.023 1.348 .107 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024539-01 N[C@H](C(O)=O)C1=CC(C(O)=O)=C(O)C=C1 .2658 .1096 2.212 -1.271 -.02719 .8989 .5456 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024544-01 N[C@@H](CCCCP(O)(O)=O)C(O)=O .4438 .7164 1.708 1.86 1.009 .4768 -2.132 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024548-01 C1CN=C(N1)C2=CC3=C(O2)C=CC=C3 -.4708 .714 2.143 1.523 2.909 3.653 -2.566 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024602-01 OC1=CC2=C(CN(CCC2)C(=S)NCCC3=CC=C(Cl)C=C3)C=C1O 1.733 -.2335 1.183 -.2958 -2.701 -4.642 12.45 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024612-01 OC1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O -.1124 -.5534 -.8967 -5.061 -5.162 -3.207 5.521 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024616-01 NC(=O)C(=C\C1=CC(O)=C(O)C=C1)\C#N -.1035 -.09804 -2.061 .1892 3.428 .1833 -30.36 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024639-01 OC\C=C/C(O)=O -1.361 -.2794 .3381 -.5144 2.017 -.3185 .2239 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024653-01 CN1CCN(CC1)C2=CC=C3C=CC=CC3=N2 -1.899 -1.341 .7504 .6383 1.884 6.69 -2.193 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024657-01 CN(CCC1=CC(Cl)=C(Cl)C=C1)[C@H]2CCCC[C@H]2N3CCCC3 3.101 .8936 1.297 .8252 -.3974 -3.88 .6014 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024672-01 COC1=C(C=CC=C1)N2CCN(C[C@@H](O)COC3=C4C=CC=CC4=CC=C3)CC2 -.3424 -2.174 -.1169 -.4428 -1.111 -5.395 6.266 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024705-01 OC1=C(O)C=C(\C=C(/C#N)C(=O)OCCC2=CC=CS2)C=C1 1.882 1.046 -.8923 1.132 3.591 6.44 -5.431 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024709-01 O[C@H]1CCCC[C@H]1N2CCC(CC2)C3=CC=CC=C3 .5126 3.65 2.895 2.107 1.479 .7847 -2.418 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024720-01 CC[C@H](C)N(C)C(=O)C1=NC(=C2C=CC=CC2=C1)C3=C(Cl)C=CC=C3 1.533 .6965 3.07 .2921 .8948 2.763 1.366 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024728-01 CC(OC1=CC=C(O)C=C1)(P(O)(O)=O)P(O)(O)=O .7688 .9444 .8377 .1047 -.3882 -.03077 2.131 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024747-01 CC(=O)ON(C(C)=O)S(=O)(=O)C1=CC=C(Cl)C=C1 1.219 -.6955 -1.944 -.7014 -3.693 -1.726 9.15 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024765-01 CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4C=C5N=C(C=C6N([Sn++]N34)C(=CC1=N2)C(C)=C6C=C)C(C)=C5C=C 1.962 -.1522 .05011 2.713 -.7748 -.794 -2.117 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024766-01 IC1=CC=C(C=C1)C(=O)NC2CCN(CC3=CC=CC=C3)CC2 -.7448 -2.458 -.851 -.02262 -2.413 -2.964 2.188 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024780-01 CNC(=N)NCCC[C@H](N)C(O)=O .1721 -.785 -.8652 1.145 1.57 2.171 -4.211 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024793-01 CC[C@@]1(CC2=C(O1)C=CC=C2)C3=NCCN3 2.724 2.917 5.302 1.793 2.1 1.138 -1.154 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024813-01 CC(C)NC[C@H](O)COC1=C2C=CC=CC2=CC=C1 .8418 -1.062 -.1618 .9076 3.284 -1.696 .1965 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024819-01 CC1=C(NC(=N)NC2=C(C)C=CC=C2)C=CC=C1 -9.217 -6.397 -5.514 -6.091 -3.526 1.537 .8994 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024826-01 C[C@@](N)(C(O)=O)C1=CC=C(C=C1)P(O)(O)=O 2.7 1.198 2.066 .785 .6561 -.4426 -.4759 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024831-01 COC1=CC=C(CNC(=O)\C=C/C2=CC3=C(NC=C3CCN(C)C)C=C2)C=C1 -1.481 -2.793 -.3664 -1.832 .1108 2.322 .8809 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024850-01 OC1=C2O[C@H]3C4=C(C[C@]5(O)[C@@H]6CC(C=C1)=C2[C@]35CCN6CC7CC7)C8=C(O4)C=CC=C8 -1.674 -.4066 1.185 -.3518 .9351 -.189 .004384 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024853-01 CCN1CCC[C@H]1CNC(=O)C2=C(OC)C=CC(=C2)S(N)(=O)=O 1.113 1.323 -.3888 .627 1.543 1.049 -1.899 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024857-01 OC1=CC=C2C[C@H]3N(CC4CC4)CC[C@@]56[C@H](OC1=C25)C(=O)\C(C[C@@]36O)=C/C7=CC=CC=C7 -.7559 -1.809 1.016 1.438 .4658 -.3764 -.2852 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024890-01 NC1=CC=NC=C1 -1.119 .921 -.9728 -.3838 2.486 -.2008 .2757 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024907-01 CC1=NC2=C(C=C(Cl)C=C2)S(=O)(=O)N1 1.9 1.271 .461 1.305 -6.239 -33.59 -82.59 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024951-01 C(N1CCN(CC1)C2=NC=CC=N2)C3=CC4=C(OCO4)C=C3 1.781 -.1847 -2.447 .3474 -.07092 1.196 .1036 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024965-01 O=C(N1CCCCC1)C2=CC3=C(OCO3)C=C2 1.803 -.5697 .8731 .3532 .3332 .889 .5278 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024976-01 CCNC(=O)[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)N2C=NC3=C(N)N=C(NCCC4=CC=C(CCC(O)=O)C=C4)N=C23 .6873 .2553 .1299 2.084 1.708 4.366 -7.528 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID024993-01 CN1CCN(CC1)C(=O)O[C@H]2N(C(=O)C3=C2N=CC=N3)C4=CC=C(Cl)C=N4 1.737 2.697 1.013 -.7509 .7711 .2608 -.7392 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025006-02 NC1(C[C@H]([C@@H](C1)C(O)=O)C(O)=O)C(O)=O .3231 .5761 .513 3.759 1.291 1.143 -2.431 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025050-01 C[C@@H]1NC2=C(C=C(Cl)C=C2)S(=O)(=O)N1 .4388 .2676 .1656 -.143 -1.034 .5978 .7931 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025053-01 COC1=CC(OC)=C2C=C(C=NC2=C1)C3=CC=NC=C3 1.117 -.9195 -.6348 -.7814 -1.61 -.06392 1.397 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025069-01 [O-]S(=O)(=O)C1=CC(=C2C(NC(=O)C3=CC(NC(=O)NC4=CC(=CC=C4)C(=O)NC5=C6C(=CC(=CC6=C(C=C5)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)=CC=C3)=CC=C(C2=C1)S([O-])(=O)=O)S([O-])(=O)=O -1.792 .5634 .6572 -1.665 -3.133 -1.552 1.947 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025074-01 CCOC(OCC)P(O)(=O)CCCN 2.614 2.755 2.44 2.885 .7646 .3836 -1.978 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025075-01 CCOC(OCC)P(O)(=O)CCCNCC1=CC(Cl)=C(Cl)C=C1 .9796 .089 -.2093 -.3899 -.6896 -.5279 .7789 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025078-01 CN1CC2=C(C=CC=C2)[C@H]3[C@H]1CC4=CNC5=C4C3=CC=C5 2.556 .3631 -1.849 -1.315 1.106 -14.2 -54.85 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025092-01 COC2(CS(=O)C1=CC=CC=C1)CCN(CCC3=CNC4=C3C=C(F)C=C4)CC2 1.681 3.753 3.8 4.236 3.34 -5.027 -40.64 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025113-01 CC1=CNC(=O)N(CCCN2CCN(CC2)C3=C(OCC(F)(F)F)C=CC=C3)C1=O 1.419 1.656 -.6671 .1338 .05078 .7467 1.02 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025158-01 C[C@@H](C1=C(CCN(C)C)CC2=C1C=CC=C2)C3=NC=CC=C3 .9869 1.395 -2.18 .4157 1.849 .7332 .1917 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025170-01 CN(C)C1=CC=C(\C=C2\C(=O)NC3=C2C=CC=C3)C=C1 -.01723 -1.716 -.3066 -.9826 -3.781 -.1607 3.971 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025193-01 [O-][N+](=O)C1=CC(C(=O)NC2=CC=CC=C2)=C(Cl)C=C1 -.5004 2.053 1.64 2.942 -1.092 -24.74 -82.14 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025202-01 CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]12 -1.39 1.363 1.458 .1136 .9054 .7067 -2.41 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025214-01 COC1=CC(\C=C(/C#N)C(N)=O)=CC(CSC2=NC3=C(S2)C=CC=C3)=C1O -1.563 .8135 1.896 -2.08 -1.521 3.668 38.1 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025243-01 COC1=CC2=C(NC(=C2)C(=O)C3=CC=CC=C3)C=C1 1.949 -1.285 .979 1.656 -2.876 -.4894 26.33 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025261-01 CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C .6149 .7136 1.06 1.807 3.192 4.082 -2.123 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025288-01 COC1=CC2=C(C=C1OC)[C@H]3[C@@H](CO2)OC4=C(C=CC5=C4C=CC(C)(C)O5)C3=O -.8261 1.671 2.493 1.18 .5869 1.309 -.7873 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025291-01 COC1=C(O)C=CC(C[C@@H]2[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=C1 .841 .8646 -.3139 1.535 -.6 -.924 2.036 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025292-01 O=S(C1=CC=CC=C1)C2=NN3N=NN=C3C=C2 .5408 1.331 -1.611 .4195 -.7592 -.501 1.465 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025304-01 O\N=C1\C(NC2=C1C=CC=C2)=C3/C(=O)NC4=C3C=CC=C4 .07223 -2.923 .1116 .02368 .9935 .9483 -.3252 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025374-01 N.N.N.N.O.O.Cl.Cl.Cl.Cl.Cl.Cl.[Ru].[Ru].[Ru].NNNNN.NNNNN -.9534 .1049 -.9355 .6431 -1.742 -.7129 1.283 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025382-01 CCCCOC[C@H](O)CN1C(C)=NC2=C1C=CC=C2 .9323 1.958 1.073 -.5028 -3.847 .01722 2.345 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025392-01 CC1(C)CCCC2=C1C[C@H]3[C@H](C2)C(=O)N(C3=O)C4=CC=CC=C4 -1.81 1.085 .6968 1.857 .4809 -1.936 9.557 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025432-01 O=S(=O)(N1CCN(CC1)C2=NC=CC=N2)C3=CC=CC4=NSN=C34 2.419 1.753 -2.852 -4.157 -1.834 -5.887 28.41 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025433-01 CC1=CC(NC(=O)CCC(=O)N(CC2=CC=CS2)[C@H](C(=O)NC3CCCC3)C4=CC=NC=C4)=NO1 1.915 2.789 .3911 1.064 2.413 -.7518 -1.395 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025465-01 CCCN1C(SCC(=O)N2CCN(CC2)C3=CC=C(OC)C=C3)=NC4=C1C(=O)N(C)C(=O)N4C .1001 -.9843 -.1908 .5461 -.8243 .5414 1.165 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025469-01 CCC1=C(O)N2C(NC(=O)C(F)(F)F)=NN=C2N=C1C -1.163 .5374 .109 .2518 -1.333 .08711 .5396 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025471-01 C[C@H]1CC(C)(C)NC(=O)O1 .8149 .2138 .765 -1.494 -3.455 1.16 -.5302 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025476-01 O=C1CCC[C@H]2[C@H]3CCC[N@]4CCC[C@@H](CN12)[C@H]34 .359 1.088 .6076 .3925 -.5654 -.6969 1.653 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025502-01 CN1CCN(CC1)C2=C(C=C3C=C(C)C=C(C)C3=N2)C#N 1.32 2.233 .9131 2.738 6.472 2.954 -16.12 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025510-01 CCOC1=C(OCC)C=C(C=C1)C2=NN(CC(=O)NC3=C(OC)C=CC(OC)=C3)N=N2 -.8882 .7235 .9324 .6086 -.789 -1.746 2.493 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025526-01 C[C@@H]1C[C@@H](OC(C)=O)C2=C(C=CC(C)=C2)N1C(=O)C3=CC=CC=C3 -.2514 -1.124 .03292 -2.988 -.3554 -2.346 2.006 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025534-01 C1CC[C@@]2(OC3=CC(N4CCOCC4)=C5C=CC=CC5=C3O[C@H]2C1)N6CCOCC6 -.9501 -.495 .05786 1.866 1.517 -.09759 -1.672 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025551-01 CN1C2=C(N(CC3=CC=CC=C3)C(SCC(=O)NCC4=CC5=C(OCO5)C=C4)=N2)C(=O)N(C)C1=O -2.326 -4.16 -2.422 -2.455 2.092 -2.191 .1551 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025575-01 CC1=CC=C(O1)C2=NN(CC(=O)NC3=C4N=CC=CC4=CC=C3)N=N2 -.8963 -1.346 -.6709 .0005327 -.1457 6.261 37.92 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025615-01 O=C1N2CCN=C2S\C1=C\C3=CC=C(CNS(=O)(=O)C4=CC=CC=C4)O3 1.042 .625 2.159 .1063 .2641 .1108 -1.905 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025681-01 CC1CCN(CC1)S(=O)(=O)C2=CC=C(NC(=O)CSC3=C(C=CC=N3)C(O)=O)C=C2 -1.608 -3.147 -2.544 -1.078 -2.587 -1.124 1.901 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025688-01 CN1C(SCC2=C3C=CC=CC3=NC(O)=C2)=NN=C1C4=CC(C)=CC=C4 .5442 .9244 2.937 -.3951 -1.332 -1.437 .9687 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025735-01 CC1=NN=C(NC(=O)C2=CN3C=CC(C)=CC3=N2)S1 -1.456 .8371 2.058 2.412 .9591 1.97 -3.463 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025779-01 CC(C)(CNC(=O)CN1C(=O)C2=C(C=CC=C2)C1=O)CNC3=NS(=O)(=O)C4=C3C=CC=C4 1.63 .2359 -.5358 .2489 1.374 .9253 -.18 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025785-01 CCN1C(COC2=C(OC)C=CC=C2)=NN=C1SCC#N .02309 1.728 1.021 -.0133 1.305 1.011 -2.717 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025788-01 CCOC1=C(CN2CCN(CC2)S(=O)(=O)CC)C=CC=C1 -.59 .7129 .3553 -1.665 -1.217 -2.684 2.654 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025793-01 COCCNC(=O)CN(C[C@H]1CCCO1)C(=O)CCC(=O)NC2=CC=CC=N2 -2.107 -3.03 -3.804 -1.913 -.9678 -1.204 2.177 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025806-01 CC(C)N1C(SC2=NC=CN2C)=NC3=C1C(=O)N(C)C(=O)N3C 2.169 3.831 -.2536 -.6411 -1.173 -1.29 -.5497 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025818-01 O=C(COC1=CC=CC=C1)NC2=CC=C(C=C2)S(=O)(=O)NCC3=CC=CO3 .8247 -.7272 .044 -.01645 -.002469 -1.478 .3269 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025823-01 CCOC1=C(OC)C=C(CN2CCN(CC2)S(=O)(=O)C3=CC=C(NC(C)=O)C=C3)C=C1 -1.652 -1.33 -.1572 .285 .1355 -2.049 1.848 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025833-01 CCC1=NN=C(NC(=O)CSC2=NN=NN2C3=CC(=CC=C3)C(=O)OC)S1 -.8935 -.1678 -.4761 -.2043 1.085 -.7416 -.2323 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025834-01 COC1=CC(=CC(OC)=C1OC)C(=O)N2CCN(CC2)C(=O)C3CC3 -1.335 1.619 -.5327 .4535 .4117 .2576 .1237 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025841-01 CC1=CC2=CC(CN(CCO)CC3=NN=NN3CCC4=CC=CC=C4)=C(O)N=C2C=C1 -1.017 .4079 .453 2.13 .8015 4.081 -8.225 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025842-01 COC1=CC=CC(=C1)C2=NN(CCC(O)=O)N=N2 -1.998 -1.693 -2.877 -.2783 -.9483 .8423 -.8698 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025874-01 CCN1N=NN=C1SCC(=O)C2=C(OC)C=CC(OC)=C2 .02234 -.6403 .45 .3477 -.9693 -1.224 .2404 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025899-01 CN1C(SCC2=CC=CC=N2)=NN=C1C3=CC=NC=C3 -1.392 -2.74 -1.719 .4632 .9049 .5292 -.5616 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025914-01 CCC1=C(NC2=NCC(=O)N2C3CCCCC3)C=CC=C1 .3975 2.167 .7406 .7025 -.7404 .4026 -.3046 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025931-01 CC1=CC=C(NC2=NCC(=O)N2CC3=CC4=C(OCO4)C=C3)C=C1 .7737 -.8055 -.318 .3402 1.447 -2.58 2.373 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025933-01 CC1=CC=C(O1)C2=NN(CC(=O)N([C@H](C(=O)NC3CCCC3)C4=CC=CO4)C5=CC=CC(F)=C5)N=N2 .3085 1.04 .5475 .4329 .1165 -.3261 .03223 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025946-01 COC1=CC=C(CN(C(=O)CSC2=NN=C(O2)C3=CC=C(F)C=C3)C4=CC=C(F)C=C4)C=C1 -1.332 1.189 2.36 .1226 -1.485 .2581 3.571 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025971-01 C[C@@H]1CCCCN1S(=O)(=O)C2=CC=C(NC(=O)C3=CC(=CC=C3)N4C=NN=N4)C=C2 -1.158 .257 .3798 3.173 2.01 .1106 .2832 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025976-01 COC1=C(OC)C=C(NC(=O)CN2N=NC(=N2)C3=C(N)C=CC=C3)C=C1 .2836 -1.797 .3544 1.159 1.187 -1.79 3.208 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025977-01 ClC1=CC=C(C=C1)N2C(=O)C(=CC3=C2CCCC3=O)C(=O)NCC4=CC=CO4 -.8306 -2.246 1.224 1.266 .5371 1.193 -.4243 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025987-01 COCCN1N=NN=C1[C@@H](C(C)C)N(CC2=CC=CC=C2)CC3=C(O)N=C4C=CC(OC)=CC4=C3 -2.514 -.8264 -.8326 .1982 4.892 4.975 -5.092 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025988-01 CC1=NN(C(S)=N1)C2=CC=CC=C2 -.7978 .6864 .1174 .9238 1.342 -1.033 .5235 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID025996-01 CCC1CCC2(CC1)NC(CO)(CO)CO2 -.6105 -.7329 -1.785 .1872 -1.819 -2.866 3.793 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026023-01 CCCCC1=NC2=CC=CC=C2C(NC(=O)CN3CCN(C)CC3)=C1CCC .1743 -1.401 .4951 .3681 -2.246 -2.182 2.668 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026043-01 ClC1=CC(=CC=C1)C(=O)NCC2=CC3=C(OCO3)C=C2 -2.007 1.545 -2.37 -.3276 2.399 -.2771 -.5052 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026067-01 CC1=CC=CC(=C1)N(CC(=O)NCC2=CC=CO2)C(=O)CCC(=O)NC3=CC=CC=N3 -2.546 -3.241 -1.726 .956 -1.094 -.676 3.345 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026089-01 CN1C2=C(N(CC=C)C(Br)=N2)C(=O)N(C)C1=O .4879 -.2541 .5859 -.04184 .1014 -1.801 -2.323 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026102-01 CCN(CC)C1=CC2=C(C=C1)C(Cl)=C(Br)C(=O)O2 -.9292 2.441 3.768 1.857 1.812 -7.281 -54.35 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026111-01 COC1=CC2=C(C=C1)N(C(=O)CSC3=NNC=N3)C(C)(C)C[C@@H]2C -1.563 -.3544 -1.63 -3.032 -2.706 2.551 2.269 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026165-01 CCCCOC(=O)CNC1=C(O)N=C(SCC(=O)OCC)N=N1 -.7054 -.7813 -1.121 -.8995 -.1522 .1461 -1.023 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026212-01 CCCN1C(SCC(=O)NC2=C(C=CC=C2)N3CCCCC3)=NC4=C1C(=O)N(C)C(=O)N4C -1.822 -.3486 -.09048 .6871 1.243 .6026 -.8639 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026221-01 CCOC(=O)N[C@@H](CC(O)=O)C1=CC=C(OC)C=C1 1.454 -1.219 1.241 1.659 1.003 .05171 -.294 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026239-01 CCN1CCN(CC1)S(=O)(=O)CC2=CC=CC=C2 -1.254 -1.64 -.4585 1.811 2.71 -1.243 .6456 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026269-01 CC1=CC=C(NC(=O)N(CCCN2CCOCC2)CC3=C(O)N=C4C=C5OCOC5=CC4=C3)C=C1 .5338 1.458 .9736 2.949 2.493 -3.088 -26.63 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026270-01 CCC1=CC2=C(S1)N=CN=C2NCCO .4156 .1591 .8815 4.411 6.14 .7236 -34.17 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026320-01 COC1=CC=C(OCC(=O)NC2=C(C=CC=C2)C(=O)N3CCCC3)C=C1 -1 .5983 1.111 .9142 -.6926 -1.17 -.2812 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026332-01 CN1C2=C(N(CC3=CC=CC=C3)C(CN4CCOCC4)=N2)C(=O)N(C)C1=O 2.343 -.7753 1.184 -.1198 .5741 .1034 -1.509 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026335-01 CC1CCN(CC1)C(=O)CN2C=C(C(=O)C3=CC=CO3)C4=C2C=CC=C4 -.8719 .5812 -.8078 .6498 .3558 1.171 -2.267 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026338-01 FC1=CC=C(CN2C=C(N=N2)C(=O)NC[C@H]3COC4=C(O3)C=CC=C4)C=C1 -2.854 -.7982 1.294 -.3346 .4896 .5532 -.6506 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026340-01 COC1=CC2=NC(O)=C(C=C2C=C1)[C@@H](N3CCC(O)CC3)C4=NN=NN4CCC5=CC=CC=C5 1.349 -2.727 -1.535 -.9476 -.3042 .7852 1.267 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026354-01 CC1=NN(CC(O)=O)C(C)=C1C 3.014 3.844 .7031 .4045 -.3036 -.8752 -.8885 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026414-01 ClC1=C(Cl)C(NC(=O)COC(=O)C2=CC=CC=N2)=CC=C1 -3.163 .7298 -.09101 .5191 -.04031 7.969 22.9 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026419-01 COC1=CC(OC)=C(C=C1)C(=O)NN2C(=O)C3=C(C=CC=C3)N=C2C4CCC4 -1.187 -.4177 -1.525 .6121 -.2324 -.6473 .7671 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026472-01 CN1N=NN=C1SCC2=C(F)C=CC=C2 .3361 -1.839 1.397 .347 1.962 -.3937 -2.534 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026474-01 O=C(NCC1=CC=C(C=C1)N2CCCC2=O)C3=CN(CC4=CC=CC=C4)N=N3 -.8877 1.716 1.422 2.657 .6347 -1.281 .7866 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026497-01 COC1=CC2=CC(CN(C3CCCC3)C(=O)NC4CCCCC4)=C(O)N=C2C=C1OC -2.422 -1.833 -.1252 -.7858 2.4 .4052 -1.556 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026523-01 CC(=O)N[C@H]1SC2=C(C=CC=C2)N=C1C3=CC=CC=C3 .3961 -2.15 -1.411 .2583 3.56 7.277 -85.23 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026554-01 CC1=CC=C(C)C2=NC(O)=C(CN(C[C@H]3CCCO3)S(=O)(=O)C4=CC5=C(OCCO5)C=C4)C=C12 -.1396 -.1602 -.7016 .3118 .9023 2.321 -1.573 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026558-01 CCN1C(COC2=CC=CC=C2)=NN=C1SCC(=O)NC3=C(OC)C=CC(OC)=C3 1.481 -1.979 .2878 .6375 .9301 -.8828 -1.9 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026582-01 CCC(C)(C)N1N=NN=C1[C@H](N2CCC3=C2C=CC=C3)C4=C(O)N=C5C=C(OC)C=CC5=C4 -.3595 -1.602 1.207 .2442 1.464 -.08858 -1.081 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026587-01 CCCCCC[C@H]1C[C@H](CSC2=NNC=N2)OC1=O -.9006 -.03271 -1.086 -1.872 -.6377 -2.494 2.874 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026592-01 O=C(CCCN1CCOCC1)C2=CC3=C(OCCO3)C=C2 .1058 -1.779 .09666 2.268 2.869 3.551 -8.688 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026593-01 CS(=O)(=O)C1=C(O)C(=O)N(CCCC(O)=O)[C@H]1C2=C(F)C=CC=C2 .6675 -1.244 -.2239 -1.222 .8832 .7138 1.641 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026595-01 COC1=C(C=CC(=C1)S(=O)(=O)NC[C@H]2COCCO2)N3C=NN=N3 -1.124 .8253 .7466 1.813 -.005815 -1.304 -.7437 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026596-01 O=C(N1CCOCC1)C2=CC=CC(=C2)S(=O)(=O)N3CCCCC3 -2.427 .2822 -.05115 .7059 -1.446 -1.403 .482 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026603-01 O=C1NC2=C(C=CC=C2)N=C([C@H]1N3CCOCC3)C4=CC=CC=C4 1.477 -.5305 -.7997 1.445 -1.237 2.281 -.3567 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026604-01 FC1=CC=C(C=C1)N(CC(=O)NC2CCCCC2)C(=O)CSC3=NN=C(COC4=CC=CC=C4)O3 2.326 1.025 .5255 1.636 .5829 1.081 -4.107 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026619-01 COC1=CC(=CC(OC)=C1)C2=NN=C(O2)SCC(=O)N(C(C)C)C(C)C -1.084 .1981 -.3727 -1.159 -.3865 -.7284 1.729 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026631-01 OC1=CC(CSC2=NN=C(COC3=CC=CC=C3)O2)=C4C=CC=CC4=N1 -1.615 .1404 1.251 2.609 3.557 -.001207 -2.109 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026643-01 CCOC(=O)C1=C(SC(C)=C1C)N2C=NN=N2 -2.362 -.8834 -1.269 -2.308 2.225 9.815 36.11 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026667-01 O=C(NC1CCCCC1)[C@@H](N(CC2=CC=CS2)C(=O)C3=CC=CO3)C4=CC=CS4 -.7958 -.9322 -1.125 -.184 -1.141 .1924 -.118 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026671-01 ClC1=CC(Cl)=C(OCC(=O)NCC2=CC=CO2)C=C1 .5985 1.524 1.123 2.996 1.245 -5.471 -32.43 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026674-01 COCCNC(=O)CN(C1=C(OC)C=CC(Cl)=C1)S(C)(=O)=O -.3124 -1.875 -1.947 -.742 -.2224 1.707 -.1048 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026685-01 OC(=O)C1=CSC(Br)=C1Br -.7329 .4064 .7158 -2.053 -.5031 .8066 .4892 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026687-01 CCOC(=O)C1=C(C)N=C(C)\C([C@H]1C2=CC=C(OC)C=C2)=C(/O)OCC -.1711 -.8489 -.5326 -1.426 -2.208 -.06749 1.012 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026692-01 O=C(N[C@@H]1CCS(=O)(=O)C1)OC2CCCCC2 -2.632 .2237 -1.889 -1.996 .01544 -.3751 .9213 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026696-01 NC1=NN=C(CSCC2=CC=CC=C2)S1 -1.779 1.477 .4039 -2.8 2.465 -.9052 1.328 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026727-01 C1C[C@@H]2[C@H](N3CCOCC3)C4=NC5=C(C=CC=C5)N4[C@]2(C1)N6CCOCC6 -2.229 1.26 .1668 1.986 3.36 3.008 -8.699 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026747-01 O=S(=O)(N1C=NC2=C1C=CC=C2)C3=CC=C4C=CC=CC4=C3 2.607 -.9339 -1.401 -1.184 -3.348 -.1275 80.57 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026755-01 CCCC(=O)C1=CC(F)=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC=C(C)C=C3 -.7861 -2.05 .7027 -.1464 1.365 1.681 1.478 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026814-01 O=C(N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)NC3CCCCC3)C4=CC=CO4 -1.399 -1.323 3.08 .01224 -.5796 1.581 -.01402 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026825-01 CCCCCC1=C(O)N=C2C=CC=CC2=C1O .6141 -.0546 -1.333 1.816 -.2849 -6.829 5.107 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026871-01 CC1=CC(NC(=O)CSC2=NN=C(N2CC3=CC=CO3)C4=CC=CO4)=NO1 .09254 -.02974 .357 1.426 1.677 -.7675 -.5473 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026876-01 CCN1C(COC2=C(C)C=CC=C2)=NN=C1SCC(=O)OC -.4509 .7951 -1.021 1.486 1.561 2.948 -1.689 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026916-01 CCOC1=CC(NC(=O)CCC2=C(OC)C=CC=C2)=C(OCC)C=C1NC(=O)C3=CC=CO3 .06293 -4.518 -.2436 1.464 -.3561 -1.43 -1.484 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026925-01 CCCCCNC(=O)CC1=CC=C(OC)C=C1 .3039 1.866 .4304 1.283 1.784 -1.68 .4979 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026963-01 CCOC(=O)C1CCN(CC1)C2=C(C=C3C=CC(OC)=CC3=N2)C#N .4641 -.6004 3.126 1.167 4.713 5.534 -7.029 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026971-01 CCN1C(SCC(=O)C2=CC=C(C)C=C2)=NN=C1C3=C(C)OC=C3 -2.916 1.716 -.9331 .7669 .8455 2.021 -3.058 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026974-01 CC1=CN=C(NC(=O)C2=C(O)C3=CC=CC4=C3N(CCC4)C2=O)S1 -1.048 .02763 -.3619 -.1649 .4788 4.025 -1.063 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026976-01 CCS(=O)(=O)NC1=CC2=C(CCC3=C(C=CC=C3)N2C(C)=O)C=C1 -1.013 -.1474 .2034 2.009 -.1714 .2639 .3095 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026985-01 COC1=CC=C(NC(=O)C2=C(C)OC3=C2CCCC3)C=C1 -.2645 -.5738 .1525 -.7246 1.329 .5219 -.9744 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026990-01 CC(=O)C1=CC=CC(NC(=O)CSC2=NN=C(O2)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4)=C1 -2.245 -1.902 .6752 1.07 1.255 -1.94 -.1313 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026993-01 O=C(CSC1=NC=C(N1C[C@H]2CCCO2)C3=CC=CC=C3)NC4=C(C#N)C5=C(CCCC5)S4 .4154 1.992 .3025 1.705 -.6605 -.8066 -1.527 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID026998-01 CCN1C(=O)C2=C(N=C1SCC#N)C3=C(CC24CCCC4)C=CC=C3 -1.989 .9469 -1.697 1.562 .3417 -.04257 .01992 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027019-01 FC(F)(F)[C@H]1C[C@@H](NC2=CC(=NN12)C(=O)NCC3=CC=CO3)C4=CC(Cl)=C(Cl)C=C4 -1.84 -2.071 .4919 -.721 -2.894 -.8645 1.094 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027034-01 CCCN1C(SCC(=O)NC2=C(C=CC=C2)C(=O)OCC)=NC3=C1C(=O)N(C)C(=O)N3C -.2063 -2.314 -.6274 -1.19 -1.644 1.946 -.7862 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027041-01 O=C(NCC1=CC=CO1)[C@H]2CN(CCN2S(=O)(=O)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4 .5414 .2161 1.019 .8995 1.145 -2.315 2.954 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027044-01 CCOCCNC(=O)C1=C(C=CC=C1)C(=O)NCCOCC 1.997 1.429 2.063 .933 .1516 -.1399 -.7164 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027059-01 COC1=C2C=COC2=NC3=C1CC[C@@H](O)[C@]3(CCC(C)(C)O)OC 2.386 .8263 2.139 .7834 1.748 -1.454 .4603 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027065-01 CC1=CC[C@@H](COC(=O)NC2=CC=CC=C2)CC1 -.3091 .2937 1.247 .9461 4.667 3.728 -10.06 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027110-01 O=C(NC1CCCCC1)[C@H]2CN(CCN2S(=O)(=O)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4 1.926 2.531 1.719 1.798 .9841 1.12 -3.112 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027141-01 FC1=C(C=CC=C1)N([C@H](C(=O)NC[C@H]2CCCO2)C3=CC=CC=C3)C(=O)CNC(=O)C4=CC=CO4 -3.15 -.6178 1.06 .3513 2.341 -.4141 .9852 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027142-01 ClC1=CC=C(C=C1)C(=O)C2CCN(CC2)C(=O)N3CCOCC3 -.8327 -.5968 .6035 .231 -.3325 -3.138 1.82 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027151-01 N#CC1=CC=C(CSC2=NN=C(O2)C3=CN=CC=N3)C=C1 -.159 1.683 -1.642 1.723 -2.105 -2.209 .1181 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027162-01 COCCNC(=O)CN(C)S(=O)(=O)C1=CC2=C(OCCO2)C=C1 1.092 -3.025 1.554 -1.017 -.4817 -.9821 .2357 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027167-01 COCCN1C(SCC(=O)N2CCCC2)=NN=C1C(C)C -1.8 -2.579 -1.283 .3342 2.567 -.1194 -.3353 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027182-01 C[C@@H]1CCCN(C1)S(=O)(=O)C2=CC=C(NC(=O)C3=CC(=CC=C3)N4C=NN=N4)C=C2 -.05131 -3.526 -1.77 -1.28 .2471 -1.435 .07328 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027194-01 CC(C)C(=O)NC1=NN=C(SCC(=O)NCC2=CC=CS2)S1 -1.209 .3699 .06669 -.05654 .06306 -2.854 2.264 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027199-01 O=S(=O)(N1C=NC2=C1C=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4 -1.672 -1.828 -.9211 .6637 .09897 .245 -.4895 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027212-01 CCOC(=O)CNC(=O)C1=C(C)N=C(NC(=O)C2=C(F)C=CC=C2)S1 -2.886 2.372 -.06033 2.659 2.625 .7367 -22.38 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027309-01 CC1=C(C#N)C2=NC3=C(C=CC=C3)N2C(NCCCCO)=C1 -.6294 2.55 1.169 2.915 3.518 3.367 -7.759 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027348-01 COC(=O)CSC1=C(C)C=C2C=C3OCCOC3=CC2=N1 -2.174 2.16 -1.195 -.4566 -1.656 -1.538 1.682 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027370-01 CCN1C(CC2=CC=CC=C2)=NN=C1SCC(=O)NC3=NC(C)=C(C)S3 -3.211 -1.747 -1.575 .9257 -2.739 -.8524 .471 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027380-01 CCC1=C(C=CC=C1)N2C(SCC(=O)NC)=NN=C2C3=CC=CN=C3 -2.032 -.5503 .06665 -.05494 -.09788 -.1882 .5035 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027385-01 COC1=CC=C(C=C1)C2=CC=C(C=C2)C3=NN(CC(C)=O)N=N3 -.3878 .3732 .8548 -.5949 -5.555 -4.518 -9.967 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027393-01 C[C@H](N1C(=O)CSC1=S)C(O)=O .2492 .1578 -.03884 .8255 .7268 -2.256 .5741 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027418-01 CC1=CC(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)CC3=C(Cl)C=CC=C3)=NO1 -2.065 -3.669 -3.39 -2.706 -1.459 -1.911 .8435 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027419-01 CCOC1=C(C=CC=C1)N([C@H](C(=O)NC2CCCC2)C3=CC=CO3)C(=O)C4=C(N)C(=NS4)C(N)=O -1.57 -.7748 -1.117 .7965 -.5997 -.74 -.03101 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027433-01 FC1=CC2=C(NC3=C2N=NC(SCC(=O)OCC4=CC=CC=C4)=N3)C=C1 -1.623 -.5958 -.6133 -.1037 .4 .02279 .3619 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027442-01 O=C(CN(CC1=CC2=C(OCO2)C=C1)C(=O)CSC3=NC4=C(O3)C=CC=C4)NC5CCCCC5 2.406 -2.594 2.174 6.72 1.172 -.5587 -.5414 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027454-01 ClC1=CC2=C(NC(SCC3=NN=C(O3)C4=CC=CC=C4)=N2)C=C1 .9633 -.01455 .6728 .9921 1.234 -.008733 -.7581 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027457-01 CN1C(=O)N(CCOC2=C(Cl)C=CC=C2)C3=C1C=CC=C3 .4078 3.433 3.329 -.1397 2.333 -2.305 -.4256 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027467-01 COC1=CC=CC(=C1)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)C45CC5 .8071 -1.173 -.6754 -1.067 .5993 .3036 1.035 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027482-01 ClC1=C(Cl)C=C(C=C1)N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)C3=CC=CO3 .5223 .3891 2.339 .3883 -1.452 -4.522 16.02 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027493-01 N#CCCCSC1=NN=C(O1)C2=CC=CC=N2 1.209 .9461 2.996 3.468 3.523 3.665 -8.235 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027524-01 FC1=CC=C(C=C1)C2=NN(CC3=NC4=C(S3)C=CC=C4)N=N2 -1.159 -.3096 .9423 1.52 -1.112 -4.242 14.03 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027575-01 CCCC[C@H](CC)C(=O)NC1=CC=C(Cl)C=N1 -.8152 -.3165 .02439 -.4775 1.151 -1.271 -.1631 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027584-01 OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(SCC3=CC=CC=C3)=NC4=C2N=CN=C4O -4.658 -.09894 2.739 4.986 4.09 -6.876 2.692 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027630-01 CC1=NN(CCSCC(O)=O)C=C1 2.982 -1.607 .1299 -.223 -.1291 .4841 .1569 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027640-01 O=C(C1=CC=CS1)C2=CC=C(C=C2)N3CCOCC3 1.658 -1.214 -.8316 1.468 -5.42 -37.64 -73.45 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027645-01 O=C(CSC1=NCCS1)NC2=C(C#N)C3=C(CCCC3)S2 1.016 1.038 .7686 .3458 2.441 .2729 -1.16 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027702-01 CCOC(=O)C1=CC=CC(NC(=O)CSC2=NN=C(CNC3=CC=C(C)C=C3)N2CC)=C1 -1.227 1.902 .753 -2.406 2.547 -2.73 -4.013 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027766-01 CC(C)(C)NC(=O)[C@@H](N(C(=O)CN1N=NC(=N1)C2=CC=C(F)C=C2)C3=C(F)C=CC=C3)C4=CC=CO4 1.449 .9811 -3.002 .9695 .4182 -2.093 -1.158 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027798-01 CCCOC(=O)NC1=NC2=C(O1)C=CC=C2 3.198 3.012 .9826 1.345 4.996 1.714 -25.12 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027806-01 CCCN1C(=O)C(C(=O)NC2=NN=C(CC)S2)=C(O)C3=C1C=CC=C3 1.062 1.478 -.3683 1.177 -.9562 1.211 .2966 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027807-01 CC(C)OC(=O)CC(=O)CSC1=C(C#N)C(C)=CC(C)=N1 1.115 2.817 1.663 2.485 4.455 5.345 -6.955 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027810-01 CCCCCCC(=O)NCC(=O)OCC(=O)C1=CC=CC=C1 .7616 .142 -.5372 -.7801 1.394 -.2982 .6198 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027840-01 COC1=CC=CC(OCC2=NN=C(SCC(=O)NCC3=CC=CO3)N2CCC4=CC=CC=C4)=C1 -3.325 -2.134 -2.361 -5.485 -.2789 .9417 1.709 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027849-01 COC1=CC2=C(NC3=C2N=NC(SC(C)C)=N3)C=C1 -.4904 -2.369 -4.091 -14.52 -45.5 -61.22 -64.29 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027866-01 CC(C)NC1=NC(=NC(NC(C)C)=N1)N(C)C#N 1.001 -.08646 .791 .949 1.287 .394 -1.317 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027872-01 COC1=C(C=CC=C1)N2CCN(CC2)C(=O)CN(C3=CC(C)=CC(C)=C3)S(C)(=O)=O -1.288 -2.073 -2.492 2.038 1.721 -1.375 .3796 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027875-01 FC(F)(F)C1=CC(=NC(SCC(=O)NC2=CC=CN=C2)=N1)C3=CC=CO3 -2.983 .3591 .223 -.006548 2.651 .06399 2.485 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027896-01 CCN1C(=S)O\C(=C/NC2=CC=CC=C2)C1=O 1.178 -1.947 -2.168 .2315 1.662 -.8013 .4482 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027924-01 ClC1=CC=CC(Cl)=C1COC2=CC=CC=N2 -1.505 .6677 -.2224 -1.401 9.846 75.52 128.2 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027939-01 CC1=CC2=C(C=C1C)C(C)=CC(C)(C)N2 1.822 -1.03 -.2275 1.184 2.001 -1.612 -.7915 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027946-01 C=CCN(CC=C)C(=O)CN1C(=O)C2=C(C=CC=C2)C1=O -2.202 2.325 -.1576 1.436 2.166 .03819 -2.768 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027950-01 CCOC(=O)C1=C(N)SC=C1C2=CSC=C2 -2.858 .9044 -.3414 .3822 2.558 -.01734 -3.651 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027957-01 CN1C(CN2N=NC3=C2C=CC=C3)=NN=C1SCC(=O)NC4=CC5=C(OCO5)C=C4 -1.321 -1.684 1.382 .932 .7754 .5567 -.1318 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027958-01 CCCCN1C(=O)C2=C(C=CC=C2)N=C1SCC(=O)NC3=C(C)C=CC(NC(=O)C4=CC=CO4)=C3 .4068 2.711 1.697 1.199 1.138 .04795 -2.491 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027967-01 CCOC(=O)N1C(=O)C2=C(C=CC(OC)=C2)S1(=O)=O -.1048 1.033 -.3768 -.6274 -1.191 -.5873 1.843 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027968-01 OC(=O)C(=C1\OC(=O)C2=C1C=CC=C2)\C3=CC=CC=C3 .9042 .1371 -1.799 -.1437 .4363 .9711 -2.602 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027976-01 CCOC(=O)CC1=C(C)C2=C(OC1=O)C=C(C=C2)N(CC)CC -2.703 -2.336 -2.821 -.04158 1.72 -1.189 -33.88 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027980-01 CCCCCC1=NC2=C(C=CC=C2)C(=O)N1N .2416 1.829 -.32 -.3641 -.6184 -.6219 -.8446 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID027986-01 CS(=O)(=O)CC1=NC2=C(OC1=O)C=CC=C2 .966 .9956 3.656 1.785 1.454 .06309 -1.797 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028003-01 CCOC1=CC2=CC([C@@H](N3CCN(CC)CC3)C4=NN=NN4C5CCCCC5)=C(O)N=C2C=C1 -.4741 -1.173 1.337 1.456 3.223 1.215 -2.944 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028012-01 CN1CCN(CCC(=O)NC2=CC=CC(F)=C2)CC1 -2.024 -.6836 -1.572 -1.876 .04364 1.328 -.2252 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028017-01 C[C@@]1(O)N(CC2=CC=CC=C2)C(=O)C3=C1C=CC=C3 1.179 1.122 2.116 -1.578 -.6526 -.7854 .7164 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028046-01 CC[C@H](N(CCOC)CC1=CC2=C(N3N=NN=C13)C(C)=CC=C2)C4=NN=NN4C(C)(C)C -.07774 3.282 3.929 3.573 .7018 -.1825 -.4067 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028056-01 CC1=NC2=C(N=NN2CC3=C(Cl)C=CC=C3)C(=N1)N4CCCC4 1.889 5.137 2.339 3.838 -.6782 -1.138 -1.043 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028065-01 ClC1=CC(=CC=C1)C2=NN(CC(=O)NC3=CC=CN=C3)C(=O)C=C2 -3.318 -1.212 -3.578 -.2072 -.882 -.06193 1.604 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028078-01 COCCN1C(SCC#N)=NN=C1C2=CC=CC=C2 .2366 2.724 1.477 1.172 -1.935 -2.457 1.158 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028082-01 FC1=C(CN2N=NC3=C2N=CN=C3NCCC4=CC=CC=N4)C=CC=C1 -.6089 -.7841 1.506 1.062 -.6401 -3.046 .7594 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028086-01 CC1=CC=C(C=C1)[C@H](N(CC2=CC=CO2)CC3=CC=CS3)C4=NN=NN4C(C)(C)C -.6303 -.5602 1.398 .6737 .2582 -.4657 .7886 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028096-01 COC1=CC=C(NC(=O)[C@H]2CCCN(C2)C3=C4CCCC4=NC5=NC=NN35)C=C1 -.2067 1.75 1.279 1.923 1.393 -1.029 -.03019 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028112-01 FC1=CC=CC(Cl)=C1CN2N=NC3=C2N=CN=C3NCC4=CC=CC=N4 -1.15 .03126 -1.456 -1.05 -2.481 -3.111 4.388 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028147-01 CCS(=O)(=O)NC1=CC(=CC=C1)C(=O)C[C@@]2(O)C(=O)NC3=C2C=CC=C3 -1.242 -2.562 -.9499 -.8112 .4377 -1.226 -.2894 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028155-01 CCN1N=NN=C1SCC(=O)NCC2=CC=CS2 -.2065 1.401 -.5232 -1.913 -2.611 .7665 1.009 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028156-01 CCOC(=O)C1=CC2=C(C=CS2)N1CC3=CC=CC=C3 1.41 5.088 1.663 .8483 -.8396 -3.109 1.405 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028194-01 COC1=CC=CC([C@H](N2CCN(CC2)C(=O)C3=CC=CO3)C4=NN=NN4CC5=CC=CC=C5)=C1OC -7.736 -7.305 12.87 -6.482 -8.52 -6.971 42.55 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028199-01 COC1=C(OC)C=C(C=C1)C2=NN=C(O2)SCC(=O)N3CCCC4=C3C=CC=C4 .417 .964 .3719 .7488 1.637 1.37 -1.137 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028257-01 CCC1=CC2=CC([C@H](N3CCN(CC3)C4=CC=C(F)C=C4)C5=NN=NN5CCOC)=C(O)N=C2C=C1 -.7514 1.914 .3231 2.056 .7078 1.541 -1.046 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028267-01 CCOC(=O)CSC1=C2C=NN(C2=NC=N1)C3=CC=C(C)C=C3 -.9322 -3.009 -.8437 -2.113 -1.611 -14.98 -14.48 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028279-01 CC1=CC2=CC(CN(C[C@H]3CCCO3)C(=O)[C@H]4CCCO4)=C(O)N=C2C(C)=C1 -1.321 -1.723 -1.51 2.029 3.306 4.211 -2.017 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028298-01 O=C(NC1CCCCC1)C2CCN(CC2)C(=O)NCC3=CC=CC=C3 -.3309 .2154 .4571 .7077 -.7021 1.19 .304 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028310-01 CC1=CC=C(OCC2=CC=C(O2)C(=O)NC3=NC=CS3)C=C1 .3051 -.9584 .09384 1.087 .6299 .6168 -1.199 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028322-01 CCOC(=O)C1=C(NC(=O)C2=CC3=C(C=CS3)N2C)C=CC=C1 -1.716 2.43 -.1943 -1.411 -.1367 -.1001 .03658 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028325-01 CN([C@@H](C1=NN=NN1C2CCCC2)C3=CC=C(F)C=C3)C4=CC=CC=C4 -1.446 -.2424 -2.398 -2.566 -.9024 -1.719 1.254 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028332-01 CCCN1C(=NC2=C1C=CC=C2)N3CCN(CC3)S(=O)(=O)CC4=CC=CC=C4 .9592 1.604 1.336 -.3694 -.2291 .4003 .3581 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028337-01 ClC1=CC(NC(=O)COC(=O)C2=CC=CN=C2)=CC=C1 -1.081 -.573 -.7032 -1.283 -.5445 -.8573 .5806 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028344-01 CN1C(=O)N(C)C2=NC3(CCCCC3)ON=C2C1=O -.188 -.4577 -.7993 .8895 -1.456 -.7078 .1851 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028346-01 CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=CC=C(NC(=O)C4=CC=CN=C4)C=C3 -.41 -2.77 .4599 -1.603 .9485 4.726 22.27 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028368-01 CCOC1=CC=C(NS(=O)(=O)C2=CC3=C(C=C2)N(C)C(=O)O3)C=C1 .0903 -1.968 .7378 -1.176 2.249 -.5843 .05542 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028371-01 OCCCN[C@H]1CS(=O)(=O)C[C@H]1O -1.137 .8588 -.3202 .2196 1.509 .8948 -1.59 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028377-01 CC1=CC=C(O1)C2=NNC(=C2)C(O)=O -1.362 .2301 2.089 -.07836 2.732 1.72 -3.111 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028385-01 CCOC1=CC2=C(C=C1)N=C(NS(=O)(=O)C3=CC=C(NC(C)=O)C=C3)S2 1.475 1.69 1.482 1.055 1.597 -1.751 -1.569 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028402-01 CCCNS(=O)(=O)C1=CC=C(CCC(=O)NC[C@H]2CCCO2)C=C1 -2.501 -1.834 -2.023 -3.43 -.1616 .1089 2.618 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028438-01 CCCCN1C(SCC2=CC=CN=C2)=NC3=C1C(=O)N(C)C(=O)N3C .7518 -1.394 -1.995 -.4949 -.3108 -.4573 .3215 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028460-01 CCN(CC)C(=O)CSC1=NN=C(N1CCC2=CC=CC=C2)C3=CC=CN=C3 .7623 .2417 -.4455 .9284 2.563 -1.405 2.118 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028568-01 CC1=NC2=NC=NN2C(=C1)N3CCN(CC3)S(=O)(=O)CC4=CC=CC=C4 -.1178 -1.516 -.3056 -.3832 .9516 -1.158 2.16 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028571-01 CC(=O)N1CCC(O)(CC1)C2=CC=CC(=C2)C(F)(F)F -2.255 -.7988 -1.838 .354 -2.091 -1.591 2.419 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028583-01 COC1=CC=CC(=C1)N2N=NN=C2SCC(=O)NCCC3=CC=CC=C3 1.234 -.06694 1.047 .01561 -2.787 -2.8 2.613 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028596-01 CCOC1=C(OC)C=C(C=C1)C2=NN(CCC(O)=O)N=N2 -1.619 -.3284 -.1824 -2.238 -1.254 -1.714 -4.635 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028626-01 CCC(C)(C)N1N=NN=C1[C@H](N2CCC3=C(C2)C=CC=C3)C4=C(O)N=C5C=C(OC)C=CC5=C4 4.233 -.5776 3.375 .114 -1.384 1.998 -1.873 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028628-01 FC1=CC=C(C=C1)N(CC2=CC=CC=C2)C(=O)CSC3=NN=C(O3)C4=CNC5=C4C=CC=C5 .3413 .279 -.2242 1.798 1.389 .376 -.9003 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028649-01 CCOC(=O)CC1=NN=C2N1C3=NON=C3N=C2NC4=CC=C(Cl)C=C4 1.826 .9203 1.894 1.51 2.476 .7279 -10.23 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028654-01 C[C@@H]1CCCN(C1)C(=O)CN2N=NC(=N2)C3=CC=CN=C3 -4.283 -4.26 -1.791 -1.737 -3.442 -3.594 2.684 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028673-01 COC1=CC=C(C=C1)C2=NSC3=C2N=CN=C3N4CCCC4 .6527 .8729 -3.527 -20.69 -61.71 -86.22 -86.25 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028682-01 CCCCN1N=NN=C1SCC(=O)C2=CC(C)=C(C)C=C2 .1552 -1.19 2.554 .2319 -4.254 -4.318 7.159 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028691-01 CC(C)(C)N1N=NN=C1[C@H](N2CCCC3=C2C=CC=C3)C4=CC=CS4 1.028 -.7669 -1.199 1.112 -.1171 1.332 -1.899 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028703-01 COC(=O)CC(=O)CSC1=C(C#N)C(C)=CC(C)=N1 -1.121 -1.709 -.3423 .25 .2937 5.113 -3.134 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028742-01 CC[C@H](N1CCN(CC1)C2=NC3=C(S2)C=CC=C3)C4=NN=NN4CS(=O)(=O)C5=CC=C(C)C=C5 -1.148 -1.595 -.4335 .5207 -.5701 1.514 .08924 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028750-01 CC[C@H](OC(=O)C1=CC2=C(C=CS2)N1C)C(=O)NCC3=CC=CO3 1.785 -.1779 -.895 -1.127 -.9939 .5784 -.4311 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028756-01 CN1C(=CC2=C1C=CS2)C(=O)OCC(=O)NCC3=CC=CS3 1.099 .0003214 1.318 .3864 -.07379 -.9764 .2009 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028764-01 CN1C(=CC2=C1C=CS2)C(=O)OCC(=O)NCCC3=CC=CC=C3 2.343 -.07755 -.08213 .3485 -.5867 .8589 -.09596 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028766-01 COC(=O)[C@@]1(C)N[C@H]([C@@H]2[C@@H]1C(=O)N(C2=O)C3=C(F)C=CC=C3)C4=CC=CS4 -.4934 -1.491 1.342 .504 .3487 -.3163 -.3022 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028779-01 CC1=CC(C)=C(NC2=NCC(=O)N2C3=CC4=C(OCCO4)C=C3)C=C1 -1.408 .9658 1.249 -3.584 .7662 .07427 -.8789 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028796-01 O=C(C1CCCCC1)N(CCN2CCCC2)C3=NC4=C(S3)C=CC=C4 2.934 2.461 .3997 2.564 -.0339 -.4093 -.2987 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028804-01 CCOC1=NC(=NC(C)=C1)N2CCC[C@@H](C2)C(=O)NCC3=C(F)C=CC=C3 -.4239 3.516 .3137 1.908 .3223 -2.931 3.161 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028814-01 COC1=CC2=CC(CN(C[C@H]3CCCO3)C(=O)NC4=CC=CC=C4)=C(O)N=C2C=C1 -1.756 -.9227 -.1652 1.555 -1.427 -1.883 -22.38 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028821-01 CCN1N=NC(NC(=O)C2=C(OC)C=CC=C2OC)=N1 .009756 -1.133 -.6918 .3939 -2.462 -.1381 1.497 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028835-01 CCOC(=O)CNC(=O)CSC1=C2C=NN(C2=NC=N1)C3=CC=C(OC)C=C3 -.6343 -1.097 1.271 -1.501 1.524 -6.61 -12.12 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028837-01 CC(=O)C1=CC=C(NC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3)C=C1 .7689 -1.149 .3441 -.2206 -1.971 .5988 .9845 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028861-01 C[C@@H]1OC2=C(C=C(C)C=C2)N(CC3=CC=NC=C3)C1=O -.216 -3.534 -.02669 -1.004 -.5146 2.595 .6985 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028870-01 C[C@@H]1OC2=C(C=CC=C2)N(CC(=O)N3CCC4=C3C=CC=C4)C1=O -2.442 -.2294 -.8169 1.793 1.366 -1.845 .7538 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028907-01 OC(=O)CSC1=NN=C(COC2=CC=CC=C2)N1CC=C -.1443 -.7862 .6526 .8834 .4954 .08564 .2462 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028932-01 CC1=CC=CC2=CC3=C(SC(C#N)=C3N)N=C12 -.6359 -.9473 .6506 .3592 -4.123 -21.27 -42.52 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028940-01 CC1=NC(SCC(O)=O)=C2OC3=C(C=CC=C3)C2=N1 .8938 -2.848 .4211 -1.176 1.982 -1.528 -13.37 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028959-01 ClC1=C(CN(CC(=O)NCC2=CC=CC=C2)C(=O)C3=CC=C(CN4CCOCC4)O3)C=CC=C1 -1.682 -5.03 -.7423 -.3852 -1.537 -5.24 5.27 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028976-01 CCNC1=NC(=NC(NC(C)C)=N1)N(CC2=CC=CC=C2)C#N 2.411 .905 2.699 .8101 2.381 -.804 -2.409 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028979-01 CCNC1=NC(=NC(=N1)N(C2=CC=CC=C2)C3=CC=CC=C3)N4CCOCC4 -.3905 .7683 .9517 .2005 1.101 -.8024 -1.27 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID028987-01 CC1(C)NC(=O)N(CNC2=C(Cl)C=CC(Cl)=C2)C1=O .002653 -.8835 .7656 .3464 2.287 -.4459 1.488 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029039-01 CCCN1C(SCC(=O)NC)=NN=C1C(C)C -1.178 1.288 -.2253 1.307 -2.406 -3.165 1.191 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029065-01 COC1=CC=C(CN(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)NC3=NOC(C)=C3)C=C1 .1028 1.517 .4413 -.3303 -2.149 .4939 .7086 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029074-01 O=C(C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2)N(CCC3=CC=CC=C3)CC4=CC=CO4 -3.067 .3973 1.324 1.271 -1.439 -1.45 .03441 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029096-01 CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1C2=C(Br)C=C3OCOC3=C2 -.9823 -.4098 -.6784 1.278 1.118 .2471 -.388 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029101-01 CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)[C@@H]3CCS(=O)(=O)C3 -2.912 -1.253 -.04136 -.9993 -.4586 -3.195 2.713 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029151-01 COC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)C3=C(C)C=CC=C3C -1.063 1.384 -.426 -.5122 .6039 -2.671 -.418 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029158-01 COC(=O)CSC1=NN=C2N1C3=C(C=C2C)C=C4OCCOC4=C3 -.3002 -.9712 1.261 -1.103 .5267 -2.473 1.19 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029183-01 CC1=CC2=C(C=C1)N(N=N2)C3CCN(CC3)C(=O)C4=CC=CS4 -1.162 -1.865 -1.589 -2.758 -3.982 1.992 .8473 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029194-01 CC1=CC=C(C=C1)[C@H](N2CCSCC2)C3=NN=NN3CCC4=CC=CC=C4 -.8842 -.6076 -1.536 -1.468 -.5598 -1.465 2.781 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029226-01 CC1=CC(CN2N=NC3=C(O)N=C(N=C23)C(=O)NC[C@H]4CCCO4)=C(C)C=C1 -.4742 -2.841 -2.993 .77 -4.222 -1.666 21.8 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029271-01 CC1=CC=CC2=CC(CN(C[C@H]3CCCO3)C(=O)NC4CCCCC4)=C(O)N=C12 -2.197 -5.712 -6.036 -.6331 -1.56 -1.431 -12.86 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029294-01 CCN1C(SCC(=O)NC2=NC=CS2)=NN=C1C3=CC4=C(O3)C(OC)=CC=C4 .173 -1.495 -.373 -1.049 .2246 -1.807 .5501 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029301-01 CC1=NC2=NC=NN2C(NCC#C)=C1 .872 1.772 2.293 -.5076 -1.715 -2.818 4.566 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029319-01 COC1=CC=CC([C@H](N(C2CC2)C(=O)CCC(=O)NC3=NOC(C)=C3)C(=O)NC(C)(C)C)=C1OC 2.248 -.1964 2.979 .7924 -1.768 1.548 12.51 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029347-01 CC(C)(C)NC(=O)[C@@H](N(C(=O)C1=CSN=N1)C2=CC=CC=C2)C3=CC=CO3 -.1201 -2.389 .574 1.136 .1979 .8323 -1.004 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029362-01 CC1=C(C=C(Cl)C=C1)N2CCN(CC2)[C@H](C3=NN=NN3C4CCCC4)C5=CC=C(C=C5)C#N 1.945 -.1149 2.141 .9265 .1971 .2387 -.6705 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029373-01 CCCN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)C3=CC=CC=C3 1.089 -1.188 -.2417 -1.066 -1.258 1.185 .8793 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029390-01 FC1=CC=C(CN(C(=O)CSC2=NN=C(CN3N=NC4=C3C=CC=C4)O2)C5=CC=CC=C5)C=C1 .9849 -1.165 .8079 -.1205 -.4375 -1.573 .782 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029411-01 CCOC(=O)CC1=NN=C2N1C3=NON=C3N=C2NC4=CC=C(C)C=C4 .9955 .2957 1.403 .164 2.583 -.7442 -.565 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029426-01 O=C(CSC1=NN=C2N1C3=C(C=CC=C3)C(=O)N2C4CCCC4)N5CCCCCC5 -1.737 1.426 1.667 1.109 3.255 .0918 -10.74 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029446-01 CC1=CC=CC(=C1)N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)NC3=CC=CC=N3 -.7258 -.05037 -.5567 -.9165 1.856 1.601 -2.659 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029454-01 CCOC(=O)CN([C@H](C(=O)NC1CCCC1)C2=C(OCC)C=CC=C2)C(=O)CNC(=O)C3=CC=CO3 .2989 -3.101 -.06615 .06846 1.017 -1.007 1.237 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029483-01 COCCN1C(SCC(=O)NC2=C(C#N)C(C)=C(C)S2)=NN=C1C(C)C -1.92 -1.969 -.7895 1.551 2.393 2.658 -.7545 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029487-01 CCC(C)(C)NC(=O)[C@@H](N(C(=O)CN1N=NC2=C1C=CC=C2)C3=CC4=C(OCO4)C=C3)C5=CC=CO5 -.3555 -.6839 .5409 1.123 1.678 -2.368 1.051 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029494-01 CN1C(SCC(=O)NCC2=CC=CS2)=NN=C1C3=CC=C(C=C3)S(=O)(=O)N4CCCC4 .3783 -1.897 .4988 .127 1.267 .5135 -.8797 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029495-01 CC1=CC2=CC(CN(CC3=CC=CO3)C(=O)NCC4=CC=CC=C4)=C(O)N=C2C=C1C -.573 -.8878 -.8957 .6708 2.02 .08302 -.3302 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029496-01 COCCNC(=O)[C@H](N(C1CCCC1)C(=O)CCC(=O)NC2=CC=CC=N2)C3=CC=C(Cl)C=C3 -2.668 -1.201 -1.252 -.3628 -1.725 .3085 1.284 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029506-01 CCCCC1=C(O)N=C(SCC(=O)NC2=CC3=C(CCC3)C=C2)N=C1O -1.169 1.461 -1.395 -.7641 3.912 .1945 -1.077 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029522-01 CCOC(=O)C1=C(NC(=O)CN2C=NC3=C(C=NN3C4=CC=C(OC)C=C4)C2=O)C=CC=C1 -2.432 -5.313 -3.197 -1.86 -3.541 -1.535 -3.62 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029538-01 COC(=O)C1=C(NC(=O)CN2C=NC3=C(C=NN3C4=CC=CC=C4)C2=O)C=CC=C1 -.7894 .5841 .3485 -.03853 .3268 .3128 .9393 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029548-01 CC1=NN(CC(=O)NCCC2=CC=CC=C2)C(=O)C3=C1C=CC=C3 -.3563 .1036 .9758 .8837 .2415 -1.343 -.6133 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029588-01 CCOC1=CC2=CC(CN(CCO)C(=O)C3=CC=C(Br)C=C3)=C(O)N=C2C=C1 -.4066 2.098 2.264 1.917 2.76 -4.7 2.236 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029601-01 ClC1=C(C=CC=C1)C(=O)NC2=CC=C(NC(=O)C3CC3)C=N2 -.4564 -.2968 1.47 1.006 2.832 .9766 -16.5 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029637-01 COC1=CC=C(C=C1)C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)N4CCN5CCC[C@@H]5C4 -.01043 2.814 1.981 1.873 3.73 5.35 -3.903 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029642-01 NC1=NC(=N)N2NC(=CSC2=N1)C3=CC=C(F)C=C3 .524 .7918 .3053 -8.29 -40.43 -77.83 -87.63 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029683-01 CCOC(=O)CSC1=NC2=C(N=N1)[C@H]3CC[C@]2(C)C3(C)C 2.457 -.06646 .2864 .07567 .4882 .8777 -1.539 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029706-01 CN1C2=C(N(CC3=CC=CC=C3)C(NC4=CC(C)=CC=C4)=N2)C(=O)N(C)C1=O .4599 -.08834 -.7492 -1.232 .6663 .999 .1826 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029749-01 C[C@@H]1CCCC[C@H]1NC(=O)CN2CCC(O)(CC2)C3=CC=C(F)C=C3 -1.191 .7999 -.1089 -.122 -.9894 -1.203 -1.749 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029836-01 CC1=CC2=C(N3C(SCC(=O)NCC4=CC=CO4)=NN=C3C=C2C)C(C)=C1 1.328 -1.279 -1.423 -3.296 -.302 -2.412 1.222 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029869-01 CC1=NC2=CC=C(NC(=O)N3CCSCC3)C=C2N=C1C -4.083 -2.848 -1.157 .6213 2.429 4.761 -.9905 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029870-01 O=S(=O)(NC1=CC=CN=C1)C2=CC=C(C=C2)C3CCCCC3 -1.754 -2 1.003 1.695 .4079 -.429 1.74 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029915-01 O=C(NC1=C(C=CC=C1)C(=O)NCC2=CC=CN=C2)C3=CC=CO3 -1.63 2.918 1.171 -.2026 1.138 2.28 .146 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029932-01 COC1=C(OC)C(=CC=C1)[C@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N -.4751 .8082 1.426 2.31 -1.301 -.04095 -1.104 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029946-01 COC1=C(OC)C=C(C=C1)N(CC(=O)NC2CCCC2)C(=O)CN3N=NC(=N3)C4=CC=C(C)C=C4 -.4616 -2.187 3.533 -1.366 -.2132 -1.365 -.3815 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID029955-01 CN1C2=C(N(CCCC3=CC=CC=C3)C(NCC4=CC=CC=C4)=N2)C(=O)N(C)C1=O 1.548 -1.466 -.1195 .3894 -.9334 2.281 -1.095 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030022-01 COC1=CC(=CC(OC)=C1)C(=O)N2[C@@H](C)CCC3=C2C=CC(F)=C3 .2775 .8053 -1.068 1.221 1.37 -.6007 -2.527 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030030-01 CCOC(=O)CSC1=NN=C(O1)C2=C(NC(=O)C3=CC=CC=C3)C=CC=C2 1.284 -.5489 -.6964 -.8036 -2.41 1.033 1.054 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030034-01 CCOC(=O)C1=NN(C(=O)C(C#N)=C1C)C2=C(C)C=CC=C2 -.5507 -1.816 1.045 -.585 -2.63 -.8677 -.522 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030055-01 CN(C)C1=CC=C(NC(=O)CN2C3=C(C=CC=C3)C(=O)N(C)CC2=O)C=C1 .05264 .4511 .5265 .4584 1.063 -.3685 -.9749 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030061-01 FC1=CC=C(C=C1)N2N=CC3=C2N=NN(CC(=O)C4=C(F)C=CC=C4)C3=O -.3609 .1737 -1.068 -.4485 1.138 -.7919 -1.241 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030086-01 O=C(NCC1=CC2=C(OCO2)C=C1)[C@@H](N(C(=O)C3=CSN=N3)C4=CC=CC=C4)C5=CC=CO5 -.7848 2.317 2.924 1.039 -2.215 .369 -1.037 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030090-01 COC1=CC=CC(=C1)C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2C4=CC=CN=C4 -5.255 .2129 -2.245 2.399 1.077 -.4813 -.6655 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030102-01 O=C(NC[C@H]1CCCO1)[C@@H](OC(=O)C2=CC=CS2)C3=CC=CC=N3 -.1671 -1.32 -2.248 -.6023 -.4128 .8786 -.4969 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030125-01 O=C(NC1=CC=CC=C1)[C@H]2CC(=O)OC23CCCC3 .7691 -2.25 .2021 1.291 -.122 -.1827 -.3035 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030135-01 COC1=C(NC(=O)C2=CC=CO2)C=C(NC(=O)C3=CC=CO3)C=C1 1.484 1.089 1.928 .626 .06777 .5295 -8.638 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030147-01 CC(C)OC1=CC=C(C=C1)C(=O)N[C@@H]2CCS(=O)(=O)C2 .04341 -2.15 -2.363 -.6724 -.1224 -1.967 .708 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030229-01 CCOC1=C(NC(=O)N2CCC(CC2)NC(=O)C3=C(C)C=CC=C3)C=CC=C1 -1.192 -1.95 1.148 -1.988 -3.94 -5.78 -1.969 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030254-01 O=C(CN1C(=O)COC2=C1C=CC=C2)N3CCCC4=C3C=CC=C4 1.281 -.7807 -.01416 -1.006 -4.628 .01226 5.259 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030266-01 O=C(NC[C@H]1CCCO1)C2CCN(CC2)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4 3.792 -2.184 -1.416 -2.292 -.2545 4.434 -4.996 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030271-01 FC1=C(CNC(=O)C2CCN(CC2)C(=O)NCC3=CC=CC=C3)C=CC=C1 -1.106 -.3995 -1.503 1.361 -.1356 .5651 -.1698 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030285-01 COC1=C(OC)C=C(C=C1)C2=CC=C(SCC(=O)NC3=NOC(C)=C3)N=N2 1.039 .2261 -.134 .9489 -.8886 -33.22 -67.81 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030287-01 CC(C)CNC(=O)C1CCN(CC1)C2=CC=C(C=C2)S(=O)(=O)N3CCOCC3 1.141 -1.396 .00847 -.08557 .8618 -2.145 1.41 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030288-01 C[C@@H]1CCCCN1C(=O)CN2N=C(C=C2C)C(F)(F)F 1.667 -.8993 1.104 .5024 2.519 -3.926 1.074 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030314-01 CC1=CN=C(NC(=O)CSC2=NN=C(N2C3CCCCC3)C4=CC=NC=C4)S1 1.927 -1.508 .3114 -1.277 1.701 1.121 -1.743 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030318-01 O=C(NN1C(=O)C2=C(C=CC=C2)N=C1C3=CC=CC=C3)C4CCC4 -1.337 -1.179 -.8576 -3.839 1.396 1.471 -.8396 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030349-01 CC[C@H](N(C(=O)CN1N=NC(=N1)C2=CC=C(C)O2)C3=CN=C4C=CC=CC4=C3)C(=O)NC5CCCC5 -1.601 -.03052 .122 1.019 1.685 -1.287 2.062 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030353-01 CC1=CC=CC(=C1)C2=NN(CCC(=N)NO)N=N2 -.3346 -1.108 1.392 1.126 1.616 -.5999 -1.285 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030362-01 O=S(=O)(NC[C@@H]1OCCC2=C1C=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4 -1.12 -.429 -.7212 -.4256 2.325 -3.823 1.44 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030408-01 CC1=CC(NC(=O)CSC2=NN=C3N2C4=C(C=C(C)C=C4C)C=C3C)=NO1 -.8209 -.8417 -1.321 -.4045 1.097 -.1988 1.041 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030410-01 COC1=CC(OC)=C(NC(=O)CN2N=NC(=N2)C3=CC=C(CN4CCOCC4)C=C3)C=C1 .4224 1.715 .03416 .4424 2.806 1.059 .07436 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030420-01 FC1=CC=C(OCC2=NC(C#N)=C(O2)N3CCCC3)C=C1 -.6934 -.2992 -.2123 1.931 2.115 -.1301 -1.511 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030440-01 CC1=C(NC(=O)C2=CC3=C(OCO3)C=C2)C=CC=C1C4=NC5=C(O4)C=CC=C5 -2.567 .3614 -1.595 -.4628 -.11 -9.438 -17.37 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030449-01 OC1=NC2=C(C=CC=C2)N1CCCOC3=CC=CC=C3 .6034 1.948 1.249 .7239 3.576 4.242 -14.91 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030460-01 CC1=C(C=CC=C1)N2C3=NNC(=O)N3C4=C(C=CC=C4)C2=O -2.635 .8222 .1339 -.1558 1.101 2.036 -2.196 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030471-01 COC1=C(OCCCN2C(=O)OC3=C2C=C(C)C=C3)C=CC=C1 -2.148 -.4824 -1.779 -.5936 .7004 -.01482 -1.118 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030495-01 COC(=O)C1=C(Cl)C=CC(NC(=O)CN2C(=O)CSC2=O)=C1 1.913 .2511 .8605 -2.438 1.91 2.276 -2.151 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030498-01 CCOC(=O)C1=CC2=C(C=CS2)N1CC(=O)N3[C@H](C)CC4=C3C=CC=C4 .1211 .9402 1.422 .2615 -3.346 .6902 -.8276 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030548-01 CC1=CN=C(NC(=O)CSC2=NN=C(CNC3=C(C)C=C(C)C=C3)N2C[C@H]4CCCO4)S1 .8094 .6242 .07722 .2128 -1.134 .1208 .5778 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030603-01 CCC[C@H](N1CCN(CC1)C2CCCC2)C3=NN=NN3CCC4=CC=CC=C4 2.908 1.388 .655 .4049 .6989 -1.794 -.4038 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030614-01 CC1=C(C=C(Cl)C=C1)N2CCN(CC3=NN=NN3C4CCCCC4)CC2 -.8412 -1.793 .4001 .9517 .7891 -.4056 -1.413 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030618-01 O=C(NC1=C(C=CC=C1)C2=CC=CC=C2)C3=CN=CC=N3 -3.169 -2.327 -.1541 -1.477 1.299 3.588 -.7916 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030624-01 CN1C(SCC(=O)N2CCN(CC2)C3=C(F)C=CC=C3)=NN=C1C4=C(C)OC=C4 2.292 1.604 .1877 -.03081 -1.169 -1.097 1.153 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030643-01 O=C(CSC1=NNC=N1)C2=CC=CC=C2 -2.016 -1.509 1.253 .3278 1.485 1.565 -1.002 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030648-01 CC[C@@]1(N[C@@H]([C@H]2[C@H]1C(=O)N(C)C2=O)C3=C(OC)C=CC=C3)C(=O)OC -.3744 .7472 .5408 -.006884 .4297 .4222 .2953 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030661-01 CC(C)[C@@H](N1CCOCC1)C2=NN=NN2C3CCCCC3 2.488 -2.567 -2.617 .242 .1578 -1.48 .3948 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030664-01 CC1=CC2=C(C=C(CN(CC3=CC=CS3)CC4=NN=NN4C[C@H]5CCCO5)C(O)=N2)C(C)=C1 -2.365 -1.051 -1.599 1.213 .6758 .6617 .8052 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030673-01 COC1=C(NC(=O)CN2C(=O)[C@H](C)OC3=C2C=CC=C3)C=CC=C1 -.08209 -.1217 -.8103 -.328 2.26 -.9352 .808 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030688-01 CC(C)OC(=O)CSC1=C2C=NN(C2=NC=N1)C3=CC=CC=C3 1.481 2.136 2.433 2.223 3.238 -6.288 -29.96 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030692-01 CC(C)[C@@H]1C2=C(NN=C2C(C)C)OC(N)=C1C#N .351 -1.786 -.1087 -1.279 2.352 -.789 3.294 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030714-01 O=C(CC1=CNC2=C1C=CC=C2)NCC3=CC4=C(OCO4)C=C3 .526 1.817 1.77 1.467 2.263 1.874 -2.307 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030715-01 COC1=CC(=CC(OC)=C1OC)[C@H]2C3=C(OC(N)=C2C#N)C(=O)C=C(CO)O3 -1.258 .9415 .9214 1.827 -.3254 -1.99 1.263 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030718-01 COC1=CC=CC([C@H](N(C2CC2)C(=O)C3=CC=CO3)C(=O)NC4CCCC4)=C1OC 1.492 .3965 -1.238 1.283 4.85 11.56 57.85 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030745-01 COCCN1N=NN=C1[C@@H](N2CCC(C)CC2)C3=CC=C(OC)C=C3 -1.123 1.298 2.098 -1.657 2.568 .1449 -.4831 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030753-01 C1CCN(C1)C2=NC(=NC(=N2)N3CCCC3)N4CCNCC4 -1.495 -2.647 2.035 1.331 1.061 -1.096 -3.569 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030764-01 CC1CCN(CC1)C2=CC=C(NC3=CC(C)=NC4=NC=NN34)C=C2 -.8648 -1.491 -.4834 .7441 1.481 -.2826 -19.92 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030770-01 CCC(C)(C)N1N=NN=C1[C@H](N2CCN(CC2)C3=CC=CC=C3)C4=CC(OC)=C(OC)C=C4 -.8996 .8914 -1.063 -.809 -1.595 1.767 .02622 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030784-01 N#CC1=C2CCCC2=C(NCCCN3CCOCC3)N4C1=NC5=C4C=CC=C5 -1.839 -1.829 1.271 3.246 4.093 3.448 -5.334 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030792-01 COCCCNC(=O)CN1C=C(C(=O)C2CC2)C3=C1C=CC=C3 1.538 -1.227 .2144 .6072 .9869 1.194 -1.207 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030802-01 CCN(CC)C(=O)N1CCC(CC1)NC(=O)C2=CC=C(C=C2)C(C)(C)C -1.136 -1.861 -.1021 2.345 1.572 -1.204 -4.07 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030806-01 O=C(CN1C(=O)CSC1=O)N2CCC3=C(C2)C=CC=C3 -1.364 -2.839 -3.092 -1.904 -3.642 -2.52 3.541 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030811-01 C[C@H](NC(=O)C1CCN(CC1)C2=C(C)N=CC(C)=N2)C3=CC=CS3 -.08372 -1.937 -2.372 -.9602 2.712 5.631 -3.183 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030844-01 CC1=NC=CN1C2=C3CCCCC3=C(C#N)C4=NC5=C(C=CC=C5)N24 -1.06 .3156 1.112 1.063 2.08 .03626 -1.347 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030852-01 CCOC(=O)[C@@]2(CC1=CC=C(O)C=C1)N[C@H]([C@@H]3[C@@H]2C(=O)N(C)C3=O)C4=C(F)C=CC=C4 -.136 .06257 -.6816 .2378 -1.421 -.9069 2.197 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030887-01 COCCN([C@H](C(=O)NC1CCCCC1)C2=C(C)C=CS2)C(=O)C3=CSN=N3 -3.288 -2.527 -1.971 -.3518 -.1198 -.008915 1.092 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030937-01 CCC1=C(NC(=O)N2[C@H]3CCC[C@@H]2CC(C3)NC(=O)C(C)(C)C)C=CC=C1 -3.958 -1.792 -.6807 -.8177 .4627 -.5365 .0948 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030953-01 CN1C(CSC2=NC=CC=N2)=NN=C1SCC(=O)N3CCCC4=C3C=CC=C4 -2.691 1.339 .6944 .422 -1.733 -2.863 -.2979 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030955-01 NC1=C(SC2=NC(=CC=C12)C3=CC=CS3)C(=O)NC4CCCC4 1.376 .2021 -.2154 -.7808 -5.005 -2.52 .8362 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030959-01 CC(C)NC(=O)CN(C1CCCC1)C(=O)[C@]2(C)CC(=O)N=C3C=CC=C(C)N23 2.02 .3335 1.713 -.04465 -.3604 -.066 -1.894 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030993-01 O=C(CNC(=O)C1=CC=CS1)N([C@H](C(=O)NC2CCCC2)C3=CC=CO3)C4=CC=CN=C4 2.032 -.3036 1.639 1.459 .07851 1.667 -2.084 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030997-01 FC1=CC=C(CNC(=O)CN(CC2=CC=CO2)C(=O)CNS(=O)(=O)C3=CC=CC=C3)C=C1 .4132 -.9779 -.3044 1.747 1.001 -2.236 2 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID030998-01 O=C(CNC(=O)C1=CC=CS1)N(CC2=CC=CS2)[C@H](C(=O)NC3CCCC3)C4=CC=CO4 -3.07 1.527 -4.403 -4.571 -2.064 -2.688 -.4754 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031026-01 CCC(C)(C)N1N=NN=C1[C@@H](C(C)C)N(CCCO)CC2=C(O)N=C3C=CC(C)=CC3=C2 3.139 .878 .5239 1.701 2.262 .0894 -1.743 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031093-01 CC(=O)NC1C[C@@H]2CCC[C@H](C1)N2S(=O)(=O)C3=CC(F)=CC=C3 -.3505 1.062 1.224 -.4121 -1.325 -.7116 -1.257 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031110-01 COC(=O)C1=C([C@@H](N2N=NN=C2N1)C3=CC=C(C)C=C3)C(C)=O -1.327 -1.086 1.526 1.175 .5032 -.5792 .1333 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031113-01 O=C(CN1N=NC(=N1)C2=CC(NC(=O)C3CCC3)=CC=C2)N4CCC5=C(C4)C=CC=C5 -2.085 -1.283 1.071 1.154 3.135 5.851 20.25 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031120-01 CN(C)C1=NC(NC2=CC=CC=C2)=NC(OC3=CC=C(O)N=N3)=N1 1.458 -.1206 1.583 3.225 4.622 4.246 -8.208 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031132-01 C[C@H](N1C=C(N=N1)C(=O)NCC2=CC=CN=C2)C3=CC=C(C)C=C3 1.988 -2.024 .4515 1.771 .745 -4.643 5.276 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031156-01 COC1=NC(=CC=C1C2=NOC(=N2)C3=CC=CO3)C4=CC=C(Cl)C=C4 -.6937 -2.729 -1.797 -.3636 -1.891 -2.064 -.9145 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031176-01 O=C(NC1=CC=C(NC(=O)C2=CC=CC=N2)C=N1)C3CC3 .2777 .1788 -.527 1.866 1.393 -26.61 -70.02 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031182-01 CN1N=C(CC(=O)NC2=C3C=CC=NC3=CC=C2)C4=C(C=CC=C4)C1=O .2374 -.4875 .6857 .5854 2.342 2.363 -7.081 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031275-01 O=C(N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3)C4=CC=CN=C4 3.761 .7178 -.249 -.153 -1.176 -.1344 .197 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031295-01 COC1=CC=C(C=C1)C2=NN=C3OC(O)=CC(C)=C23 -.8124 -.09491 .4999 2.176 1.971 -4.44 -23.65 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031297-01 CN(C)C1=CC=C(C=C1)C(=O)OCC(=O)C2=CC=CS2 -1.33 1.753 .6805 2.089 .1381 -3.171 -1.588 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031329-01 CC(=O)NC1=C(C=CC=C1)C2=CC=C(C)O2 -.5839 2.111 1.019 .1229 -.3351 1.196 -.9213 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031330-01 CCN(CC)C(=O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C -1.613 .2508 -.6261 2.61 .7514 -1.255 .4551 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031332-01 O=C(NCC1=CC=CN=C1)C2=CC3=C(OCO3)C=C2 -1.722 1.296 -1.885 -1.082 -1.632 -1.516 2.108 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031358-01 ClC1=C(C=C(C=C1)C(=O)NCC2=CC=NC=C2)S(=O)(=O)N3CCOCC3 .1154 .3623 -1.093 -.4979 -.4017 -.4012 -.5552 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031363-01 CCN1CCN(CC2=NC3=C(N2[C@@H](C)C(C)=O)C(=O)N(C)C(=O)N3C)CC1 -4.804 -4.889 -.6467 -5.176 -3.106 -.8546 3.929 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031366-01 CC1=C(C=CC=C1)N2C3=NN=NN3C4=C(C=CC=C4)C2=O .6626 -1.243 -.6093 .1058 1.563 -3.538 2.438 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031410-01 OC(=O)CCC(=O)N(CC1=CC=CS1)CC2=CC=CS2 .1582 -.06058 1.175 2.459 .3877 -.1529 .2163 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031418-01 CC1=CC=C(SCCNC(=O)CN2C(=O)C3=C(C=CC=C3)S2(=O)=O)C=C1 -.7447 .9146 .2544 -.3484 -2.669 -3.025 11.85 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031445-01 C\C(C)=C/C(=O)NC1=NN=C(S1)C2=CC=CN=C2 -1.338 .2252 .2389 -1.887 -.788 .142 .5908 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031471-01 O=C1CC(=O)N(CC2=CC=CS2)C(=O)N1 -2.37 1.808 -3.261 .1336 -1.161 2.529 -1.148 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031476-01 OC1=CC=C(C=C1)C2=CSC(NCC3=CC=CO3)=N2 -.4938 -2.698 1.539 -.1817 -4.648 -26.78 -66.04 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031525-01 CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC=C(Cl)C=C2 -.2401 .188 -1.328 -2.009 -1.903 -2.829 1.334 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031563-01 CCN(CC)S(=O)(=O)C1=CC(=CC=C1)C(=O)OC2=CC=CN=C2 .07448 .1956 .2807 2.009 1.008 1.155 -2.751 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031567-01 CC1=CC(C)=C(NCC2=NN=C(O2)SCC(=O)C3=CC4=C(OCCO4)C=C3)C=C1 -1.078 -.2991 -1.504 .7007 .8438 -.7552 .7945 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031575-01 CC1=CC=CN2C(=O)C3=C(N=C12)N(CC4=CC=CN=C4)C(=N)C(=C3)C#N -.6559 -1.591 -1.204 .3792 1.029 -2.296 .755 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031583-01 CC(C)C(=O)NC1=CC=C(NC(=O)C2=CC=CO2)C=N1 .003299 -2.943 -.1678 .5966 -4.996 -7.599 -19.16 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031601-01 FC1=CC(NCC2=CN3C=CC=CC3=N2)=CC=C1 -.136 1.001 .6801 .7686 1.793 .6286 -22.52 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031611-01 CCC1=NNC2=C1[C@@H](C(C)C)C(C#N)=C(N)O2 1.071 .6526 2.481 .06072 .3958 2.389 -1.392 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031612-01 CC1=NNC2=C1C3(CCN(CC3)C(=O)OCC4=CC=CC=C4)C(C#N)=C(N)O2 .06831 -.4089 -1.655 -2.299 -4.787 -7.737 9.502 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031621-01 FC1=CC2=C(C=C1)N(N=N2)C3CCN(CC(=O)NCCC4=NC5=C(N4)C=CC=C5)CC3 -.8912 .09828 .01592 -.9469 -.8451 -.3564 -1.221 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031628-01 CS(=O)(=O)N1CCC(CC1)C(=O)N2CCOCC2 -2.655 -.3802 -.559 -.3276 -1.287 .08904 -.5389 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031638-01 O=C(CC12CC3CC(CC(C3)C1)C2)N4CCCOC4 .6975 .08406 -.4146 -1.718 .2144 -2.362 1.287 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031664-01 O=C1NCN(C2=CC=CC=C2)C13CCN(CC3)C4=NN=NN4C5=CC=CC=C5 -.007941 .4126 -.403 .8281 -.08982 -1.155 .7712 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031673-01 CCN1C(=O)[C@]3(C2=C1C=CC=C2)C4=C(NN=C4C(C)C)OC(N)=C3C#N 2.162 -1.496 -1.065 -1.395 2.526 -.08094 -1.76 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031679-01 CCOC(=O)[C@@H](C#N)[C@H](C1=C(O)NN=C1C)C2=CC=CN=C2 2.289 2.351 1.535 1.514 3.029 .08349 -2.976 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031695-01 CN1C(=O)C(C(=O)NC2=CC=C(C)C=N2)=C(O)C3=C1C=CC=C3 -.6281 -.5487 -.8087 -2.481 -4.029 -5.195 3.011 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031741-01 CC1=CC=C(C=C1)C(=O)NC2=NC3=C(C=CC=C3)C(=O)S2 .1952 2.112 -3.294 -9.837 -32.24 -58.74 -59.51 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031745-01 CN(C(=O)C1=CN=CC=N1)C2=NN=C(S2)C3=CN=C(C)C=N3 -1.85 1.522 2.577 1.802 -.7648 -1.358 1.16 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031834-01 CCCCCCC(=O)N1CCC(CC1)C2=NC3=C(N=NN3CC4=C(Cl)C=CC=C4)C(O)=N2 -2.755 -1.822 -2.084 -.9526 .4368 4.507 -3.207 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031858-01 C[C@@H]1CCCN(CCC(=O)NC2=CC=CC(Cl)=C2C)C1 .4676 -.2014 2.141 -.4076 .6529 -1.594 1.258 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031865-01 CCOC(=O)C1=C2SCCN2C(=O)[C@H](C#N)C1(C)C 1.706 -.6988 .8187 .2037 .09752 -.3816 -.4338 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031872-01 CNC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@H]1C(=O)N(CCOC)[C@H]3C(=O)NCC4=CC=C(OC)C=C4 .5226 2.521 2.754 2.891 3.237 -.6764 -1.341 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031877-01 FC(F)(F)C1=CC(NC(=O)CN2CCN(CC2)C3=CC=CC=N3)=CC=C1 1.228 -1.348 1.039 1.307 3.57 -1.776 -1.698 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031912-01 C[C@H](N1C=C(N=N1)C(=O)NC[C@H]2COC3=C(O2)C=CC=C3)C4=CC=CC=C4 .7581 2.532 2.017 1.353 1.393 1.156 -1.752 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031919-01 FC1=CC(NC(=O)N2CCC[C@H]2C(=O)NCC3=CC4=C(OCO4)C=C3)=CC=C1 -4.036 -2.494 .7173 1.324 4.474 2.613 -1.658 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031921-01 CCCCOC1=CC=C(NC(=O)CN2C(=O)C=CC3=C2N=C(C)C=C3C)C=C1 -1.934 6.712 -1.075 3.737 .3265 12.79 -7.64 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031932-01 COC1=CC(CN2C(=CC3=C2C=CS3)C(O)=O)=CC(OC)=C1OC -.6659 -.9876 1.661 .3985 1.691 -.6615 -1.039 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031942-01 CN1C(C)=NN=C1SCCN2CCOCC2 -1.513 -3.449 -1.937 -4.298 -2.28 .1275 1.438 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID031990-01 CC(=O)C1=CC=CC(NC(=O)N2CCC[C@H]2C(=O)NC3=C(C)C=CC=C3)=C1 1.252 -1.556 -.3849 -1.397 -.1321 -2.937 6.052 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032090-01 FC(F)(F)C1=C(NC(=O)C2=CC=CN=C2)C=CC=C1 .782 -.1787 1.249 .5365 1.209 -.6046 -.2141 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032099-01 CSCC[C@@H](NC(=O)C1=C(C)OC(CC(C)C)=C1)C(O)=O .6549 .9995 -.4843 -.2025 1.032 -.08541 -.09548 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032112-01 COC1=CC=C(C=C1)[C@@H](O)CNC2=CC=C(C)C=C2 2.213 -1.3 .441 -1.216 -.5176 .5741 -.7907 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032114-01 O=C(CC1=CC=CS1)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=N3 -2.574 -3.747 -.4886 1.313 -3.581 -1.075 1.584 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032124-01 O=C(CN1CCCCC1)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3 1.585 -.8889 -1.124 -.446 -.3533 .3389 -.008036 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032127-01 O=C(CSC1=NN=C(N1C[C@H]2CCCO2)C3=CC=CO3)N4CCCC4 .6156 .1969 -1.324 -1.398 -3.084 -.5766 -.06145 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032133-01 FC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N(CCC2=CC=CC=C2)CC(=O)NC[C@H]3CCCO3 -1.223 -1.108 -.7668 -.5498 -1.876 .09913 .5645 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032137-01 CC1=CC2=CC(CN(C[C@H]3CCCO3)CC4=NN=NN4C5CCCCC5)=C(O)N=C2C=C1C .6348 -1.012 1.773 .03023 .2838 .1566 -.4518 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032143-01 CCOCCCN(CC1=C(O)N=C2C(C)=CC(C)=CC2=C1)C(=O)N(CC)CC 2.577 .9981 .4249 2.623 .2194 .9008 -2.366 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032160-01 FC1=CC=C(C=C1)[C@@H](N(C[C@H]2CCCO2)C(=O)CNC(=O)C3=CC=CO3)C(=O)NC4CCCC4 .3932 1.846 1.08 -.8073 -1.373 .7252 .129 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032268-01 CCOC(=O)CSC1=NN=C(O1)C2=C(OC)C=C(OC)C=C2 1.031 -.9013 -.4105 .9211 2.803 -1.654 -27.6 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032271-01 O\N=C/C1=CC=CN1C2=C(C#N)C3=C(CCCC3)S2 -.8731 .1294 3.157 .5126 -2.737 -.6149 1.956 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032289-01 CC1=CC=C(C=C1)C2=NN(CCC(=O)NC3=CC4=C(OCO4)C=C3)N=N2 -1.532 -.7911 -.4712 -.3849 .8131 -.8111 -.1922 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032294-01 C[C@H](N1N=C2C=CC=CC2=N1)C(O)=O 1.526 .1745 1.139 .2401 1.937 -1.035 .672 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032300-01 CCCCC(=O)N1CC2(C)CN(CC(C)(C1)C2=O)C(=O)CCCC .1954 .9022 .7026 .3377 .1427 -1.996 1.19 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032301-01 NC1=C(C#N)N(CC=C)C(=N)S1 1.96 .09424 1.438 .4261 1.306 1.652 -2.128 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032306-01 ClC1=C(C=CC=C1)S(=O)(=O)NN2C=NN=C2 -1.442 -.525 -.491 .1033 1.191 -.9156 3.445 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032307-01 CC(C)(NC1=CC=CC=C1)C#N .4846 -.0215 -2.173 3.312 1.322 .3273 -1.061 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032327-01 CC(C)CCN1C(Br)=NC2=C1C(=O)N(CC(N)=O)C(=O)N2C .101 1.35 -1.017 .8738 .7268 -.4816 .8683 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032334-01 NC1=NON=C1C(=O)OCC(=O)N2CCCCC2 .5713 1.231 1.4 .5347 .1485 1.475 -1.763 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032350-01 COC1=CC2=CC([C@H](N3CCCCCC3)C4=NN=NN4CC5=CC=C(F)C=C5)=C(O)N=C2C=C1OC -.2003 1.85 .1775 -.36 2.671 .823 -.5387 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032368-01 COC1=CC2=CC(C)=C(SCC(=O)N3CCOCC3)N=C2C=C1OC -.9537 .0548 -.6441 1.959 -.3005 -14.6 -50.71 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032380-01 CC1=CC(=NC(SCC2=CC=C(C=C2)C#N)=N1)N3CCCCC3 -1.416 1.545 1.786 1.686 -1.421 1.481 -.2501 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032385-01 CCCN1N=C(CC(O)=O)C2=C(C=CC=C2)C1=O 1.14 -1.685 -.768 .8052 .718 .7286 -1.187 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032399-01 FC(F)(F)C1=NN(CC(=O)NC2CCCC2)C3=C1CCCC3 -.4104 -.3888 .9834 -.1294 -1.52 -1.216 .5235 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032402-01 CC1=CC=C(O1)[C@H]2C(C(=O)OC3CCCCC3)=C(C)N=C4CC(C)(C)CC(O)=C24 2.761 .8754 -.266 .7988 1.048 -.03438 -.9568 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032427-01 CCC(=O)NC1=C(C#N)C(C)=C(S1)C(=O)N2CCCCC2 .515 -.3613 -1.482 -.03514 -1.567 1.268 -1.156 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032439-01 CCCC1=C(OCCNC(C)=O)C=CC=C1 -1.487 -1.372 -3.924 1.54 -.6325 .0595 .56 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032470-01 COC1=CC=C(C=C1)[C@H]2NC(=O)NC3=C2CCC4=C3C=CC=C4 .01551 .7928 1.389 .6919 3.297 3.505 -40.28 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032498-01 COC1=CC(NC(=O)C2=C(Cl)C=CC=C2)=C(OC)C=C1NC(=O)CN3CCOCC3 -2.356 -.5794 -.5824 .5791 .01453 1.926 -.7948 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032517-01 CCN1C(=O)C(C2=NS(=O)(=O)C3=C(N2)C=CC=C3)=C(O)C4=C1C=CC=C4 -1.538 -1.304 -4.028 -1.627 -1.322 -2.425 .4507 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032526-01 O=C(CC1=CC=CS1)NC2=CC=CN=C2 2.407 2.393 -.8321 2.724 1.514 1.757 -2.398 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032530-01 CC1=CC=CC(N([C@H](C(=O)NCC2=CC=CO2)C3=CC=NC=C3)C(=O)CN4N=NC5=C4C=CC=C5)=C1C 2.037 .9153 1.431 -.9812 1.098 -.1332 -1.01 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032532-01 COC1=CC=C(NC(=O)CN2N=NC(=N2)C3=C(NC(=O)C4=CC=CS4)C=CC=C3)C=C1 .6206 -1.952 -1.953 1.35 -.8794 .8982 -.2529 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032535-01 CC(=O)OCN1N=NC2=C(C=CC=C2)C1=O .2005 .4419 -.722 .7324 2.06 1.064 -1.071 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032559-01 FC1=CC=C(CN(CC(=O)NC2CCCC2)C(=O)CCCC(=O)NC3=CC=CC=N3)C=C1 .4226 -1.116 .3932 -1.141 -1.599 .6496 .254 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032563-01 COC(=O)CSC1=C(C=C2C(C)=CC(C)=CC2=N1)C#N -1.244 -.7067 2.649 1.774 1.569 1.162 -1.134 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032604-01 COC(=O)C1=CC=CC(=C1)S(=O)(=O)N(CC2=CC=CO2)CC3=C(O)N=C4C=C(OC)C=CC4=C3 -.194 -1.975 -.5853 1.502 .4472 1.809 -1.307 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032634-01 COC(=O)C1=C(NC(=O)CN2N=C(C3=C2CCC3)C(F)(F)F)C=CC=C1 1.857 -1.744 .8998 -1.925 -.1548 .3251 -3.109 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032663-01 COC1=C(C=CC=C1)[C@H](OC(=O)C2=CC=CS2)C(=O)NCC3=CC=CO3 -2.351 -1.423 -2.791 -1.328 -2.907 10.82 43.68 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032675-01 CC1=CC=CC2=C1N3N=NN=C3C(CN(CC4=NN=NN4CC5=CC=CO5)C6CCCC6)=C2 -2.099 1.807 .4812 -3.189 -1.397 .323 .4905 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032687-01 CCCCC(=O)NCCNC1=NC2=C(N1CC3=CC=C(F)C=C3)C(=O)N(C)C(=O)N2C -.1194 1.352 .6967 -1.1 .8328 -.009501 -.5056 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032705-01 C(N1CCN(CC1)C2=NC=CC=N2)C3=CC=CC=N3 -.5582 1.287 -1.893 1.247 3.347 -1.603 .8022 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032708-01 O=C(CSC1=C(C=C2C=C3OCOC3=CC2=N1)C#N)OC4CCCCC4 -2.159 1.696 .7325 -.3272 .4146 -2.51 -.1349 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032709-01 COCCCNC(=O)C1CCN(CC1)C(=O)NC2=CC=C(Cl)C=C2 -1.041 .3654 -1.919 -1.107 -.1958 1.327 -.8305 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032712-01 COC1=NC(=NC(C)=C1)N2CCC[C@@H](C2)C(=O)NC3CCC(C)CC3 -2.014 1.397 .3748 2.002 -1.141 -1.859 .7711 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032713-01 CC(C)CNS(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=CC3=C(OCCO3)C=C2 -.5471 3.635 .7813 1.239 1.141 2.265 -2.809 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032724-01 O=C(CN(CC1=CC2=C(OCO2)C=C1)C(=O)C3=NSN=C3)NC4CCCC4 2.374 -.001047 .5483 -1.035 .2252 -1.383 1.771 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032732-01 CCC(=O)NC1=CC=CC(NC(=O)CN2CCN(CC2)C3=C(OC)C=CC=C3)=C1 7.192 1.799 2.333 .03737 1.831 -.9161 -.455 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032740-01 CCOC(=O)[C@H](C)SC1=NN=C(N1CC2=CC=CC=C2)C3=C(O)C=CC=C3 -1.085 -2.072 -1.783 -3.051 1.578 -.003313 .03018 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032741-01 COC1=CC(=CC(OC)=C1OC)C(=O)N2CCN(CC2)C3=NC=NC4=C3C(C)=C(C)S4 -.5914 .2996 .8492 1.666 -.3499 1.439 -2.259 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032755-01 CC(=C)CSC1=NC2=C(C(C)=C(C)S2)C(N)=N1 -1.985 -1.072 -.1358 .859 .212 .154 .7469 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032759-01 CCC(C)(C)NC(=O)[C@@H](N(CC1=CC=CO1)C(=O)C2=C(N)C(=NS2)C(N)=O)C3=CC=C(F)C=C3 .6521 -1.818 -.717 1.968 .8279 2.203 -.8827 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032762-01 CC1(C)CC(=O)C=C(C1)NC2=CC=CC=N2 1.583 1.11 .8802 1.408 .02738 -1.002 -.8021 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032769-01 O=C(CSC1=NNC(=N1)C2=CC=C(C=C2)S(=O)(=O)NC3CCCCC3)N4CCCC4 -.489 -2.148 -.5899 -.3359 -1.63 -2.003 2.217 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032785-01 O=C(CN1C(=O)C2=CC=CC3=CC=CC1=C23)NC4=CC5=C(OCO5)C=C4 -1.069 -.6664 .4444 6.418 19.36 36.27 35.64 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032788-01 CC1=NC(O)=NC(=C1)C2=CC=CC=C2 -.5143 .493 .2185 2.962 -.5873 -.6652 -.31 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032804-01 CCCCNC(=O)[C@@H]1CCCN1C(=O)NC2=CC(OC)=CC=C2 -.7189 1.84 -2.263 .3551 -1.811 -.2714 1.084 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032824-01 CCCN1C(SCC(=O)NC2=NN=C(S2)C3=CC=CC=C3)=NN=C1C4=CC=CC=N4 1.934 .3999 .5997 1.285 1.863 .6018 -.8942 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032830-01 CCCCN1C(SCC(=O)NC(C)(C)C)=NN=C1C2=CC=CO2 2.725 2.004 3.229 -.3478 -2.432 -.3415 1.126 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032847-01 CN(C)C1=CC=CC(=C1)C2=NN=C(O2)SCCCC#N -3.521 -4.421 .8467 2.666 -.1656 -16.01 -50.16 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032867-01 CCCCOC1=CC=C(C=C1)C2=NN(CC(=O)NC3=NC=C(CC(=O)OCC)S3)N=N2 2.186 -.4511 1.604 1.293 -1.179 -.6444 -.5963 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032880-01 O=C1NC(=O)C(CCC2=CC=NC=C2)(C3CCCCC3)C(=O)N1 -.6294 .5348 -.07885 .3646 .713 -.8282 .006207 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032894-01 C[C@H](N1C(SCC(=O)NC(C)(C)C)=NN=C1C2=C(C)OC=C2)C3=CC=CC=C3 -.3538 .411 -.5845 -.4147 -1.443 .4721 -.7652 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032903-01 NC(=O)CSC1=NN=C(N1CC2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4 -.4634 .003087 -1.073 3.49 1.822 .3546 -.9521 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032927-01 COC1=C(OC)C=C(CN2CCN(CC2)S(=O)(=O)C3=CC=C(NC(C)=O)C=C3)C=C1 -.4843 1.082 -1.441 -.1033 -1.282 -.537 1.195 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032935-01 C(N1N=NN=C1[C@@H](N2CCN(CC2)C3CCCC3)C4=CC=CC=C4)C5=CC=CS5 -2.087 .3049 -2.27 -.71 -.9732 -.03568 -.2308 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032963-01 CCN1C(SCC(N)=O)=NN=C1C2=CC=CO2 -2.167 -.7757 -2.061 .4221 .2424 .5511 -.6295 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032964-01 COC1=CC=C(C=C1)S(=O)(=O)NC2=C(OC)C=C(NC(=O)C3=CC=CO3)C(OC)=C2 -3.221 -.04175 -.1665 -.1214 -1.565 .2093 1.11 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032966-01 O=C(NCCN1CCN(CC1)C(=O)NC2CCCCC2)NC3CCCCC3 -.04892 .3522 -.8817 -1.801 -1.038 1.048 .5942 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032969-01 NC1=C(C#N)C(C2=CC=C(O)C=C2)=C3CCCCC3=C1C#N .9866 -2.559 -.5791 1.36 2.488 2.879 -2.631 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032975-01 CC(=O)\N=C1/SC2=C(N=C3C=CC=CC3=N2)N1N(C(C)=O)C(C)=O -.2459 -2.029 1.32 1.131 .8923 3.671 -2.535 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID032977-01 CC1=CC=CC(NC(=O)CC(C)(C)C)=C1 1.061 -.7969 1.934 .8686 .3577 .298 .2595 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033050-01 FC(F)(F)C1=CC(=NC(SCC(=O)NC[C@H]2CCCO2)=N1)C3=CC=CO3 -1.951 .9055 .4626 -3.295 -1.061 .05045 1.817 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033080-01 CN1CCC2=C3[C@@H]1CC4(CC\C(CC4)=N/O)C3=C5OCOC5=C2 -1.536 .1175 -.08055 -.5615 -1.607 -.4745 .8909 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033122-01 OC1=C(C(=O)NCC2=CC=C(F)C=C2)C(=O)N3CCCC4=C3C1=CC=C4 2.038 .8964 1.298 .001715 -.7813 -1.513 .7523 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033130-01 CCC(C)(C)NC(=O)[C@@H](N(CCOC)C(=O)CN1N=NC2=C1C=CC=C2)C3=CC=CN=C3 -.1577 -1.186 .8202 2.457 -.435 2.416 -2.142 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033161-01 CC1=C(NC(=O)C2=C3N=CC=NC3=CC=C2)C=C(F)C=C1 .1395 .2765 1.363 2.209 -1.515 -.6749 .1781 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033166-01 O=C(NC1CCCCC1)[C@H]2CCCN(C2)C3=NN=NN3C4=CC=CC=C4 2.118 -2.361 .009452 .6494 -1.95 -.3471 1.529 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033170-01 CC1=CC=CC(C)=C1NC(=O)CN2N=NC(=N2)C3=CC=C(C=C3)N4CCOCC4 -.8792 .05934 .1281 -.7758 -1.753 -.1459 -.4565 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033187-01 FC1=CC(NC(=O)N2CCC(CC2)NC(=O)C3CCCCC3)=CC=C1 1.411 -.06642 -.6275 -.7148 -2.064 -2.008 2.634 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033216-01 COC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)N3C=NC4=C3C=CC(=C4)C(F)(F)F -.7861 -4.009 -1.181 -.669 .2632 -.4452 .7661 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033224-01 CCCC1=NC2=C(N=NN2CC3=C(F)C=CC=C3)C(NCC4=CC=NC=C4)=N1 4.47 3.182 .3668 2.024 -1.467 .7096 -.7129 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033227-01 CCCCOC1=CC=C(NC(=O)CSCC(=O)OCC)C=C1 -.4227 1.965 .3924 1.793 .7159 1.023 -1.009 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033242-01 CC1=CC(NC(=O)CSC2=NN=C(COC3=CC=CC=C3)N2CC4=CC=CO4)=NO1 1.755 -2.889 -1.64 .1258 .03732 -1.081 1.039 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033289-01 CCOC1=NC(=NC(NCCC2=CCCCC2)=N1)N3CCOCC3 5.285 -2.523 2.946 -.6889 -1.915 -6.969 -7.172 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033291-01 COC1=C(OC)C=C(CCNC(=O)CSC2=NN=C(O2)C3=CC=CC=C3)C=C1 1.595 -.1326 -.7014 1.266 -.8317 -1.046 .4797 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033310-01 CCC1=NN=C(NC(=O)[C@@H]2CCCN(C2)C3=NC4=C(S3)C=CC=C4)S1 .127 1.912 2.928 -1.557 -.331 -.4865 -1.429 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033311-01 O=C(NC1=CC2=C(OCO2)C=C1)[C@@H]3CCCN(C3)C4=NC5=C(S4)C=CC=C5 3.206 -2.107 .5612 1.505 -.205 2.869 -2.739 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033337-01 COC(=O)[C@H](C)OC1=CC=C(O)N=N1 1.322 -.387 .7633 -.2585 -.5297 -.27 -.618 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033355-01 COC1=CC=CC(NC(=O)C2CCN(CC2)C3=NC=CC=N3)=C1 -.9463 -1.902 -.5328 .3376 -.5328 1.199 -1.267 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033371-01 CC1=C(NC(=O)C2CCN(CC2)C3=CN=CC=N3)C=CC=C1 -2.428 -.1943 1.864 -2.917 -2.874 -1.096 .5623 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033380-01 FC1=CC=C(CNC(=O)[C@@H](N(C2CC2)C(=O)C3=CSN=N3)C4=CC=CS4)C=C1 .8865 -.4271 2.166 1.939 -.5588 -1.861 .009508 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033392-01 COCCN([C@H](C(=O)NC1CCCCC1)C2=CC=CS2)C(=O)C3=CSN=N3 1.587 -1.215 2.345 -1.632 -.7606 -.04039 -.566 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033418-01 COC1=C(C=CC(=C1)C(=O)NC2=CC3=C(OCO3)C=C2)N4C=NN=N4 -.1214 -.07434 .6844 -.4863 -1.277 .72 -.5932 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033419-01 CC1=CC=C(O1)[C@H](N(C2CC2)C(=O)C3=CSN=N3)C(=O)NCCC4=CC=CC=C4 .8589 -.6708 3.517 3.866 4.001 8.426 -7.555 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033430-01 O=C(N1CCCCC1)C2(CCOCC2)C3=CC=CC=C3 -.8404 .3185 -.7491 -2.275 -1.586 .2363 1.136 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033461-01 CC(C)N1C(SCC(=O)NC2=C(C=CC=C2)N3CCCCC3)=NC4=C1C(=O)N(C)C(=O)N4C -.9297 -.2989 -.9094 -.7084 -1.047 .8489 -.542 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033490-01 C(N1N=NN=C1CN2CCN(CC2)C3=NC4=C(S3)C=CC=C4)C5=CC=CS5 .5234 -1.009 -.05551 1.35 -1.255 4.077 -1.977 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033494-01 NCCN1CCN(CCN)CC1 -1.289 -4.481 4.884 4.948 1.006 -1.403 -1.208 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033495-01 FC1=CC=C(C=C1)C(=O)C2CCN(CC2)C(=O)C3=CC=NC=C3 -1.202 -2.237 -1.471 -.2659 -1.745 -.5582 2.171 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033507-01 OC(=O)[C@@H]1CN(CC2=CC=CN=C2)C(=O)C1 -.5064 -1.312 -.987 .4016 -2.878 1.467 .2498 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033532-01 CC1=CC=CC(C)=C1NC(=O)[C@H]2CCCNC2 1.447 -1.524 3.426 1.155 -.6128 -.05958 -.7034 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033539-01 COC1=C(OC)C=C(C=C1)[C@H]2C3=C(OC(N)=C2C#N)C=C(O)C=C3 .3012 1.398 1.023 1.168 -3.693 -3.248 2.277 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033551-01 COC(=O)C1=C(NC(=O)C[C@@H]2S\C(=N/C)N(C)C2=O)SC(C)=C1C .7784 2.617 1.868 -.1707 1.297 -.6971 -.8903 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033593-01 COC1=C(NC(=O)CN2CCC(CC2)N3N=NC4=C3C=CC(F)=C4)C=CC=C1 .3096 2.334 1.317 3.256 2.199 1.818 -3.24 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033605-01 CC1=NC2=NC=NN2C(=C1)N3CCN(C\C=C/C4=CC=CC=C4)CC3 -.4678 -.1351 -2.866 2.122 .5889 .5828 .1063 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033616-01 COC1=CC2=CC(CN(CC3=CC=CO3)CC4=NN=NN4CC5=CC=CC=C5)=C(O)N=C2C=C1 -.02082 -.8578 .1609 -2.722 .8291 .1718 -17.06 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033630-01 CC1=CC=CC(=C1)C2=NCC(=O)N(CC(=O)NCC3=CC=CO3)C4=C2C5=C(CCCC5)S4 2.774 -3.62 -3.103 -4.151 -1.932 -.9643 1.194 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033648-01 COCCNC(=O)[C@@H](N(C1CCCC1)C(=O)CCC(=O)NC2=CC=CC=N2)C3=CC=C(C)C=C3 .1743 -2.283 -.826 -.5285 1.055 1.059 -.543 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033673-01 COC(=O)C1=CC=CC(NC(=O)CSC2=NN=C(COC3=CC=CC=C3)N2C)=C1 -1.246 -2.349 -.8933 .8913 -.02839 1.365 -1.678 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033681-01 CCCNC1=NC2=C(N1CCC(C)C)C(=O)N(C)C(=O)N2C .5212 .3323 -1.742 .9627 -1.052 .7342 -.9224 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033690-01 O=C(NCCC(=O)N1CCNC1=O)OCC2=CC=CC=C2 .1072 -.7736 -1.306 -.03353 -1.109 .6784 .9456 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033701-01 CC1=CC2=CC(CN(C[C@H]3CCCO3)C(=O)C4=CC=CO4)=C(O)N=C2C=C1 -.6279 2.266 -.01939 .1823 -.6019 .4717 .8389 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033725-01 COC1=CC=C(C=C1)C(=O)CSC2=NN=C(CNC3=NC(=CS3)C4=CC=CC=C4)N2C .321 -.7148 -.1488 .1069 -1.399 -1.802 1.443 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033739-01 COC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NC3=NN=C(CCN4CCCCC4)S3 -1.28 -1.359 -1.776 -3.535 -5.076 -4.948 5.067 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033745-01 COC1=CC(=CC(OC)=C1OC)[C@H](NC2=CC3=C(OCO3)C=C2)C(=O)NC4CCCCC4 -.4701 .1765 .9702 -.6654 -.8764 .375 -.3114 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033787-01 C(NC1CCCCC1)C2=CC=CN2C3=CC=CC=C3 -2.038 .4963 -1.116 1.261 -1.943 -1.809 1.235 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033799-01 COC1=CC=C(CN2N=NN=C2[C@@H](N3CCC(CC3)C(N)=O)C4=C(OC)C=CC=C4)C=C1 -.1065 .1403 -1.778 -.9007 -.8625 -.5589 .5988 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033810-01 CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)NC1=CC=C(F)C=C1)C2=CC=CC=C2 -1.359 -.08902 -.04893 -1.118 -2.124 1.266 -.3262 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033826-01 CC[C@@H]1OC2=C(C=CC=C2)N(CC(=O)NC3=C(OC)C=C(OC)C=C3)C1=O .7517 -.789 .9047 -1.253 -2.166 .9335 .106 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033840-01 C\C(=N\CC1=CC=CO1)C2=C(O)N(N=C2C)C3=NC4=C(S3)C=CC=C4 -.1375 -1.438 -.7774 -.8726 -22.55 -16.14 -25.2 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033850-01 COC1=CC=C(CC2=NN=C(O2)SCC(=O)N3CCC4=C(C3)C=CC=C4)C=C1 1.943 -.8915 -2.548 -1.711 -3.708 -2.419 2.816 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033909-01 CCCN1C(SCC(=O)NCC2=CC=CS2)=NC3=C1C(=O)N(C)C(=O)N3C -1.597 2.243 .5997 1.713 .4862 .00975 -.8069 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033916-01 CCN1C(COC2=CC=CC=C2)=NN=C1SCC(=O)NC3=CC4=C(OCCO4)C=C3 -1.727 3.65 -1.338 2.831 3.28 3.702 -4.035 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033917-01 O=C(CC#N)N1CCCCCC1 -.1404 1.659 .7633 -.3635 -2.82 -.3645 .2569 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033919-01 CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@H]1C(N)=O 1.956 .9444 -.0577 1.257 -.9754 .2501 .3083 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033922-01 OC1=CC=NC(SCC(=O)N2C3=C(CCC4=C2C=CC=C4)C=CC=C3)=N1 -.6497 1.625 2.065 -.9157 -3.994 -3.559 5.946 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033943-01 CC(C)[C@@H](N1CCN(CC1)C(=O)C2=CC=CO2)C3=NN=NN3CCC4=CC=CC=C4 2.128 -2.159 -2.386 -4.946 -3.565 -.9095 1.055 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033953-01 CC(C)[C@@H]1OC2=C(C=CC=C2)N(CC(=O)NCCCN3[C@@H](C)CCC[C@H]3C)C1=O -1.532 -.03027 -.2957 -.2668 -.23 .8788 .1736 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID033983-01 OC1=NC(=NC2=C1N=NN2CC3=C(Cl)C=CC=C3F)C4CCN(CC4)C(=O)C5CCC5 4.988 1.15 .4516 -1.27 -1.568 -5.703 2.582 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034039-01 OCCNC[C@@H](O)CN1C=CC2=C1C=CC=C2 -.2705 1.827 .9186 1.209 1.463 -.05852 -.6562 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034053-01 CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=CC(Cl)=C2 -2.251 .471 -.7533 -2.706 -3.175 -3.992 5.524 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034095-01 CCOC1=C(NC(=O)NC2CCN(CC(=O)NC3=CC4=C(OCCO4)C=C3)CC2)C=CC=C1 -.7223 -1.017 -2.709 -1.51 -1.555 -.7506 .3137 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034096-01 COC1=CC=CC(=C1)N2CCN(CC(=O)NC3=NN=C(S3)C4=CC=CC=C4)CC2 -2.291 -1.119 .2218 .4475 .9348 1.848 -.7262 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034122-01 CC(=O)NC1C[C@@H]2CCC[C@H](C1)N2CC(=O)NC3=CC=CC=C3 -.2533 -1.144 1.122 .7377 3.169 .3621 -1.084 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034138-01 CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCN(CC2)C(=O)C3=CC=CO3 -.01284 -.3863 -.6898 -.9442 .7569 1.262 -.08491 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034190-01 CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)NC(=O)C3=CC=CO3 1.041 -.6736 -1.324 -.3375 -2.711 2.41 -.187 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034203-01 COC1=CC=CC(=C1)N2C(SCC(=O)NCCC3=CC=CC=C3)=NN=C2C4=C(C)OC=C4 -.3821 .7068 -1.237 1.173 -.1087 -1.692 1.852 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034226-01 CN1C(SCC(=O)N2C3=C(CCC4=C2C=CC=C4)C=CC=C3)=NN=C1C5=C(C)OC=C5 .6447 .3196 .7629 -2.326 -1.446 -3.816 3.083 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034252-01 CCOC(=O)C1=CC2=C(C=CN2C)N1CC(=O)N3CCC(CC4=CC=CC=C4)CC3 -4.81 -.7626 -2.128 -1.18 -2.04 -.8617 2.232 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034265-01 CCN1C(=CC2=C1C=CN2C3=CC=C(F)C=C3)C(=O)OC 1.067 -.3482 2.361 .02795 -3.521 -11.57 -56.05 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034283-01 CC(C)C(=O)N1CCC2=C1C=CC(=C2)C3=CSC(N)=N3 -1.437 .7554 .6296 -6.102 -8.437 -21.88 -55.34 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034299-01 CCCN1C(SCC(=O)NC2=NON=C2C)=NN=C1C3=C(C)OC=C3 .2882 -1.754 .06275 .3221 1.871 1.793 -2.18 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034302-01 NC(=O)CSC1=NN=C(COC2=CC=CC=C2)N1CCC3=CC=CC=C3 -.4255 2.256 -.1231 -.8204 1.957 -.4716 -1.97 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034305-01 CCCCN1C(SCC(=O)NC2=NC(C)=CS2)=NN=C1C3=CC=CN=C3 .699 2.276 1.302 -1.304 -.4691 .2551 -1.297 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034340-01 COC1=CC=CC(=C1)N2C(COC3=CC=C(C)C=C3)=NN=C2SCC(O)=O 3.205 2.342 .578 .5809 -3.105 -.7315 1.696 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034342-01 COC1=CC=CC([C@H](N2CCN(CC2)C3=C(C)C(C)=CC=C3)C4=NN=NN4CC5=CC=CO5)=C1OC .0007072 -.2362 -1.636 2.102 -1.407 -1.515 1.214 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034348-01 CC1=CC=CC2=CC([C@@H](N3CCCC4(CCCCC4)C3)C5=NN=NN5C[C@H]6CCCO6)=C(O)N=C12 1.091 1.432 1.883 2.532 1.837 .8154 -1.553 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034353-01 COC1=CC=C(CN(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)NC3=CC(C)=CC=N3)C=C1 .2036 2.1 1.691 1.254 .3262 .05424 -.9202 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034376-01 COC1=CC=CC(C[C@H](NC(C)=O)C(=O)NC2CCN(CC2)C3=C(C#N)C(C)=CC(C)=N3)=C1 -.01737 -2.173 1.747 1.808 -1.048 .1481 -.7959 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034377-01 CC(C)(C)C1=NN(C2=NC(O)=C(CNCC3=CC=CO3)C=C12)C4=CC=CC=C4 1.872 .2935 -.1594 1.536 -1.089 .7047 -1.27 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034384-01 O=C1NC(=O)\C(=C/NC2=C(C#N)C3=C(CCCC3)S2)C(=O)N1CC4=CC=CO4 -1.262 1.096 .05828 2.086 -1.374 1.562 -1.498 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034385-01 COC(=O)C1=C(C)C(C#N)=C(NC(=O)C2=CC=C(CN3C=C(Cl)C=N3)O2)S1 2.626 2.359 1.228 1.542 -5.412 .01881 1.969 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034403-01 O=C(N1CCC(CC1)C2=NC(=NO2)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4)C5=CC=CS5 .4389 -.305 -.3287 .958 .4064 .1925 -.01735 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034406-01 COC1=CC(=CC(OC)=C1OC)C2=NOC(=N2)[C@@H]3CCCN(C3)S(=O)(=O)C4=CC=CC(Cl)=C4 1.67 -1.354 -1.395 -1.685 -2.037 -.5079 .9043 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034424-01 CC(=O)N[C@@H](CC1=C(C)C=CC=C1)C(=O)NC2CCN(CC2)C3=C4CCCC4=NC5=NC=NN35 -1.356 .3714 .5785 1.783 .9752 1.268 -1.234 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034426-01 COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=NC=NC4=C3SN=C4C5=CC=CC=C5 .9911 -.851 -1.763 -.8986 -.06261 -1.208 .5471 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034440-01 CC1=CC(C)=NC(=N1)N2CCC(CNC(=O)CCC3=CC=CC=C3)CC2 2.457 -.07441 .3163 .002942 -2.59 1.284 -.5452 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034442-01 CCN1N=CC=C1C(=O)NC2=NC=CS2 -1.512 -4.85 -1.576 -3.75 -1.09 -4.378 -8.143 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034445-01 COC1=CC=C(C=C1)C2=NC(=NC(=C2)C(F)F)N3N=C(C)C=C3C 2.641 .1061 .02199 1.401 -.4336 -16.5 -54.67 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034465-01 COC1=C(O)C=CC(CN2CCC(CC2)C(=O)N3CCN(CC3)C4=C(F)C=CC=C4)=C1 4.879 2.087 .3501 .9143 -.8753 -4.167 2.709 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034468-01 CCCCN(C1=CC(=O)N(C)C(=O)N1)C2=CC=CC=C2 1.97 .3289 1.812 .7198 -.3817 -1.163 1.028 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034510-01 CC1=CC(NC(=O)CSC2=NN=NN2C3CCCC3)=NO1 -1.562 -.6086 .8501 .9045 -1.523 -.5268 .7073 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034511-01 CN(C)CC1=CN(CCC(O)=O)C2=C1C=CC=C2 1.67 1.656 2.622 3.561 .1067 .8009 -1.716 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034522-01 OC(=O)C1=CC=CN2C(=O)C3=C(C=CC=C3)N=C12 -3.472 2.671 1.028 -.2966 2.499 3.469 -3.374 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034555-01 C(OC1=CC2=C(OCO2)C=C1)C3=NC(=NO3)C4=CC=CC=C4 -2.188 .5384 1.751 1.546 -2.416 -7.168 -11.43 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034582-01 COC1=CC=C(CN2N=NN=C2[C@H](C(C)C)N3CCC4=C3C=CC=C4)C=C1 .7901 2.257 3.965 2.793 2.317 1.288 .02466 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034587-01 CC(=O)N[C@@H](CC1=C(C)C=CC(C)=C1)C(=O)N2CCN(CC2)C(=O)NC3=CC=C(C=C3)C(C)=O .79 -4.918 -4.252 1.572 -5.095 2.607 -.5929 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034598-01 CCOC1=C(C=CC=C1)C(=O)NC2=NN=CS2 2.929 5.362 3.296 .7749 7.924 -1.838 -40.41 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034600-01 CCOC(=O)C1=C(NC(=O)CC2=CC=CS2)SC3=C1CCCC3 .7519 1.908 2.827 -.329 -.08426 .1186 -3.207 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034640-01 CCCOC1=C(C=CC=C1)[C@H]2NC(=O)NC(C)=C2C(=O)OCCOCC -2.082 .866 3.224 2.439 -.8909 -2.039 1.516 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034642-01 CC1=C(C)C2=C(S1)N=C(C)N=C2N3CCN(CC3)S(=O)(=O)C4=CC=C(C)C=C4 -2.539 -2.937 .05637 -1.261 -4.61 -2.114 3.585 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034686-01 COC1=C(NC2=NC3=C(CCC3)S2)C=CC=C1 .5036 1.023 .7018 .9832 1.631 4.143 -2.981 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034710-01 FC1=CC=C(CC2=NN=C(NC(=O)CCN3N=NC4=C3C=CC=C4)S2)C=C1 .4414 .6071 -1.574 .2953 1.154 -.5131 -.6191 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034719-01 CCOC1=C(C=CC=C1)N2C(SCC(=O)NC3=NC=CS3)=NN=C2C4=C(C)OC=C4 -2.247 -.6522 .00564 1.581 -2.871 -1.069 2.199 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034753-01 CC1=CC(N2C=NN=N2)=C(C=C1)C3=NN(CC(=O)N4CCCCC4)N=N3 -1.081 .5899 1.169 1.908 -.02025 -2.446 4.097 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034772-01 COC1=CC=CC(CNCC(=O)N2[C@@H](C)CCC[C@H]2C)=C1 -.1344 -1.158 1.81 -.2773 -1.546 -1.501 1.565 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034779-01 CC(=O)NC1=CC=C(OC[C@H](O)CN2CCN(CC2)C3=CC=CC(Cl)=C3)C=C1 .414 -2.082 .3735 -.8152 -1.893 -1.581 3.861 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034783-01 O=C(CN1C(=CC2=C1C=CS2)C(=O)NC[C@H]3CCCO3)C4=CC=CC=C4 -.0802 -.7869 2.666 -1.768 -.3779 -.3465 .7752 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034784-01 CC(C)(C)CC(=O)N1CCC(CC1)C2=NC3=C(N=NN3CC4=C(Cl)C=CC=C4F)C(O)=N2 -1.668 -2.258 -.3757 -.8767 -1.951 -1.567 1.877 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034795-01 CC1=CC(C)=NC(=N1)N2CCC(CC2)C(=O)NCC3=CC=CC(=C3)C(F)(F)F 1.95 3.214 1.189 -1.049 1.692 .1523 -.4178 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034817-01 O=C(CN(C(=O)[C@H]1COC2=C(O1)C=CC=C2)C3=CC=CC=C3)NC[C@H]4CCCO4 -1.044 .3582 -1.859 -1.443 1.562 4.1 .3061 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034833-01 CCCN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)C3=CC(OC)=C(OC)C(OC)=C3 -2.62 -.9639 1.175 .8798 -.6474 1.475 -1.632 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034859-01 CCOC(=O)C1=CC(NC(=O)C2=CN=CC=N2)=CC=C1 .12 -1.851 -.3684 -.4425 .872 3.643 -3.234 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034872-01 COCCN([C@H](C(=O)NC1CCCC1)C2=CC=C(C)C=C2)C(=O)CCCC(=O)NC3=CC=CC=N3 -.4425 1.698 .08049 .5472 1.592 -.7215 .4029 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034874-01 CCCN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)NC3CCCCC3 .1827 2.205 -.2521 -.4914 .7237 -.2084 .9625 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034878-01 CC1=CC=C(NC(=O)N2CCC(CC2)C(=O)NCC3=CC=CC=C3)C=C1 -.6543 -1.23 -.004174 .4017 .03133 -1.265 .4707 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034879-01 CC1=CC2=C(C=C(C#N)C(=N2)N3CCCC3)C(C)=C1 -1.106 -.5454 .2839 .05633 -.6747 1.631 -.3047 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034896-01 FC1=CC=C(C=C1)C2=CSC(=N2)N3CCN(CC(=O)NCC4=CC5=C(OCO5)C=C4)CC3 -1.887 -3.108 1.534 -.0781 2.586 4.264 -3.363 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034901-01 O=C(N1CCN(CC1)[C@H](C2=CC=CS2)C3=NN=NN3C4CCCCC4)C5=CC=CO5 -3.244 -1.139 -2.758 -.09979 -1.669 .7026 1.237 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034904-01 ClC1=C(NC(=O)NC2(CCCCC2)C(=O)NCCCN3CCOCC3)C=CC=C1 .8843 -.7516 1.686 2.11 -2.718 .2933 .3106 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034931-01 CC1=C(C)C2=NC(O)=C(CN(CCN3CCCC3)C(=O)NC4=CC=C(F)C=C4)C=C2C=C1 .1147 -.9625 -2.167 1.347 -.09077 2.181 -2.032 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034935-01 CCOC1=C(NC(=O)NC2(CCCCC2)C(=O)N3CCN4CCC[C@@H]4C3)C=CC=C1 -.1144 .5309 -2.263 .5997 .2333 .08171 .8107 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034946-01 CCC1=C(N2N=CN=C2N=C1C)N3CCC(CC3)C(=O)N4CCN(CC4)C5=CC=CC=C5 -1.231 -1.204 -.7949 1.266 .8704 -.2337 .02676 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034950-01 CCC1=C(C)N=C(N)N2C(SCC(=O)N3CCN(CC3)C4=C(OC)C=CC=C4)=NN=C12 -1.933 .2901 .6719 .9639 -.2217 -.1821 .5426 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034954-01 COC1=C(C=CC=C1)N2CCN(CC2)C(=O)CSC3=NN=C(NC(=O)C4=CC=CO4)S3 1.856 .7049 .864 .1556 4.795 .7098 -10.98 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034955-01 OC1=C(CN(CCN2CCCC2)C(=O)NC3CCCCC3)C=C4C=C5OCCOC5=CC4=N1 -.377 -1.233 -.09207 -.5977 2.185 .4459 -.1087 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034969-01 O=C(CN1CCN(CC1)C2=CC=CC=C2)NC3=NN=C(S3)C4=CC=CC=C4 -1.268 .5156 2.423 2.018 2.418 -.08019 -.4245 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034987-01 CC(C)C(=O)NC1=CC=CC(=C1)C(=O)NC2=NC=CS2 1.132 2.02 1.257 3.237 4.545 2.424 -2.839 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034994-01 C\N=C1/C=CC=CC=C1S .1019 2.305 1.05 .9331 -.41 -.4084 -.7626 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034996-01 COC1=CC2=C(O)N=C(C)N=C2C=C1 -1.022 .2109 -1.243 1.155 1.358 3.665 -4.01 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID034998-01 CC1=C(C)C2=NC(O)=C(CN(CCCO)S(=O)(=O)C3=CC=CC4=NSN=C34)C=C2C=C1 .2329 2.613 1.059 -.09661 -1.389 -1.709 .237 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035011-01 O=C(N[C@H]1CS(=O)(=O)C[C@H]1NCC2=CC=CC=C2)C3=CC=CC=C3 -1.564 .5092 -.9252 -.1846 -.1697 -1.497 .9314 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035014-01 CC1=C(C=CC=C1)N2[C@@H]3CS(=O)(=O)C[C@H]3N(C2=O)C4=CC(=CC=C4)C(F)(F)F -1.582 1.924 -.7038 .7069 -1.799 -.3347 .6161 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035019-01 CCC1=CC2=CC(CN(CCN3CCOCC3)C(=O)NC4=C(F)C=CC=C4)=C(O)N=C2C=C1 -.9225 1.547 -.7621 1.505 2.073 2.226 -15.12 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035027-01 CC1=CC(C)=NN1C[C@H](O)COC2=C(C=CC=C2)C(=O)NC3=CC=CC=C3 -2.596 .9839 .7605 -.601 -1.763 1.193 -.4209 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035049-01 O=C(NC1CCCCC1)NC2C[C@@H]3CC[C@H](C2)N3C(=O)NCC4=CC=CC=C4 -1.007 -.2152 .4353 .1714 1.102 -.8499 .628 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035053-01 CCCNS(=O)(=O)C1=CC=C(CCC(=O)N2CCC(C)CC2)C=C1 3.242 -1.248 .2347 .8091 -1.201 -.02266 .6323 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035067-01 NC(=O)C1=C(N)C2=C(S1)N=C3CCCCC3=C2C4=CC=CS4 -1.994 1.195 -.898 -.9143 -.7394 -.3235 -1.105 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035103-01 CCN1\C(SC2=C1C=CC=C2)=C/C(=O)C3=CC=CO3 1.294 .1303 1.95 3.093 1.543 -7.685 -57.36 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035110-01 O=C(NCC1=CC=CO1)[C@H](CC2=CC=CC=C2)N3C(=O)[C@H]4[C@H]5C[C@H](C=C5)[C@@H]4C3=O -1.399 2.218 -3.464 -.5454 -1.113 -.1403 .8488 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035111-01 CCOC(=O)CSC1=C2C=NN(C2=NC=N1)C3=CC=CC=C3 1.399 2.221 1.253 2.839 3.024 -2.029 -20.79 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035134-01 CCCN1C(SCC(=O)N2C3=C(SC4=C2C=CC=C4)C=CC=C3)=NC5=C1C(=O)N(C)C(=O)N5C 1.8 .5724 1.422 -.781 -.3166 .4102 -.5095 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035166-01 CCOC(=O)CN([C@H](C(=O)NC1CCCCC1)C2=CC(OC)=CC=C2)C(=O)CNC(=O)C3=CC=CO3 .08129 1.59 -.8251 1.979 -1.089 -1.744 .8235 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035177-01 COC1=CC=CC(=C1)C(=O)N2CCN(CC3=CC=CC(F)=C3)CC2 -2.271 -1.106 -2.312 1.367 -1.716 1.115 11.12 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035188-01 COCCN1C(SCC(=O)NC2=CC(C)=CC(C)=C2)=NN=C1C(C)C .9635 -2.12 -2.167 .2305 -2.081 2.609 -.8772 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035238-01 O=C(C[C@@H]1C[C@@H]2CC[C@H]1C2)NCC3=CC=CS3 -4.397 -2.37 -1.642 -3.506 .8067 .7661 .4996 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035239-01 COC(=O)C1=C(C=CC=C1)S(=O)(=O)N(CC2=CC=CO2)CC3=C(O)N=C4C=CC(OC)=CC4=C3 -3.695 -3.822 -3.104 -2.708 -.3506 .6299 .8317 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035263-01 CCOC(=O)C1=C(NC(=O)CSC2=C(C#N)C(C)=CC(C)=N2)SC(C(C)=O)=C1C -1.424 .2254 1.965 -1.388 .2761 -2.432 2.518 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035270-01 CCN1C(SCC(=O)N2C(C)=C(C)C3=C2C=CC=C3)=NN=C1C4=CC=CO4 -1.129 1.122 -1.578 1.697 -1.74 2.722 -2.22 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035277-01 CCC1=NN=C(NC(=O)CSC2=NN=C(CC3=CC=C(OC)C=C3)O2)S1 -1.106 -.4578 -1.23 -.3244 3.321 1.442 -.3617 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035309-01 COC1=CC([C@H](N(C2CC2)C(=O)CN3N=NC4=C3C=CC=C4)C(=O)NCC5=CC=CO5)=C(OC)C=C1 1.294 -1.17 -.7258 .1203 -1.768 -.3497 -.2932 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035334-01 CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1C2=C(Br)C=C3OCOC3=C2 .2689 -.4788 -.544 .03001 -.6396 .7888 .5154 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035385-01 CC1=C(C)C2=C(C=C1)C=C(CN(C[C@H]3CCCO3)CC4=NN=NN4CC5=CC=CO5)C(O)=N2 .8603 2.084 3.368 .472 .884 2.884 -2.306 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035392-01 CCN1\C(C=CC2=C1C=CC=C2)=N/C3=CC=C(C=C3)N4CCOCC4 -.5685 -1.387 -1.892 -.32 .3288 3.699 -1.218 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035424-01 COC1=CC2=CC(CN(CCO)C(=O)C3=C(F)C=CC=C3)=C(O)N=C2C=C1 -.2687 -.177 -.6044 .46 -.4714 .9722 -.6834 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035437-01 CN1C(SCC(=O)N2CCOCC2)=NC3=C1N=CC=C3 1.134 .4513 1.38 1.366 -.1037 1.481 -.6825 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035444-01 COC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)C3=C(C)C=CC(C)=C3 -.411 -.6868 -1.059 .04267 -2.11 .614 .02925 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035460-01 COC1=CC([C@H](N2CCC(CC2)C(N)=O)C3=NN=NN3CCC4=CC=CC=C4)=C(OC)C=C1 -2.101 .4792 -1.51 1.393 .09211 -.3876 .6019 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035475-01 CC1=CC=C(C=C1)N([C@H](C(=O)NCC2=CC=CO2)C3=CC=CN=C3)C(=O)CN4N=NC5=C4C=CC=C5 -.5921 .02796 .7918 -1.671 -2.235 2.517 -.2765 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035482-01 O=C(CN1C=NC2=C1C=CC=C2)N(CC3=CC=CO3)[C@H](C(=O)NC4CCCCC4)C5=CC=CC=C5 -1.622 -.4207 2.167 .8515 -3.741 2.171 .09579 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035496-01 CC1=CC(NC(=O)C2=C(Cl)C=CC(Cl)=C2)=NO1 1.108 -1.328 2.367 -.5654 -.9879 -2.078 1.429 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035507-01 COC1=CC=CC(=C1)N2C(SCC(N)=O)=NN=C2C3=CC=NC=C3 -.3178 -2.92 1.351 -.4357 .04364 -1.317 1.37 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035518-01 COC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)C3=CC=CC=C3 .7586 -.3964 -1.96 -2.132 -1.393 1.27 .2274 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035565-01 CN(C)C(=O)CN1C(SCC(=O)N2CCCC3=C2C=CC=C3)=NC4=C1C=CC=C4 .1116 -1.927 2.92 .9494 -.4872 1.052 -.34 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035580-01 COC1=CC=C(NS(=O)(=O)C2=C3N=CC=CC3=CC=C2)C=C1 .6592 1.693 2.151 9.419 43.43 97.1 96.63 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035585-01 CC1=CC(NC(=O)C2CCN(CC2)C3=NC=CS3)=CC(C)=C1 .718 -.3328 2.492 1.027 1.361 2.951 -1.701 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035591-01 O=C(NC1=CC2=C(OCO2)C=C1)C3CCN(CC3)C(=O)C4=CC=CS4 1.61 -.8135 2.735 1.186 .6194 1.436 -1.98 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035614-01 O=C(CN1C(SCC(=O)N2CCCC3=C2C=CC=C3)=NC4=C1C=CC=C4)N5CCCC5 -1.979 -.8225 1.604 .05563 -1.228 -.7458 1.849 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035625-01 CC(C)OC(=O)CN1C(=O)OC2=C1C=CC=C2 -.2404 .6537 1.263 .318 1.043 1.347 -.488 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035641-01 FC1=CC=C(C=C1)C(=O)N2CCC(CC2)C(=O)C3=CC4=C(OCCO4)C=C3 .5702 -1.969 -.5044 -1.299 -4.234 -2.888 3.944 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035644-01 ClC1=CC(NC(=O)CN2CCC(CC2)NC(=O)C3=CC=CO3)=C(Cl)C=C1 -1.32 -.459 -.6037 -.5873 -3.531 4.849 -1.198 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035662-01 CCOC(=O)CSC1=NC2=C(C=CC=C2)N1CC(=O)N(C(C)C)C(C)C -.4261 -.6272 .4737 .2161 -.7838 -.3622 .1782 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035668-01 O=C(CSC1=CC=C(N=N1)C2=CC=CC=C2)N3CCOCC3 2.091 2.276 -.4289 .2959 .3399 3.5 -2.037 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035676-01 COC1=CC(OC)=C(NC(=O)CN2CCC(CC2)N3C(C)=NC4=C3C=CC(F)=C4)C=C1 -.3205 -1.793 .543 .5372 .5382 -1.396 .7032 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035702-01 COC1=CC=C(NC(=O)CS(=O)CC(=O)NC2=C(OC)C=CC(Cl)=C2)C=C1 -1.29 .05229 1.45 1.059 1.999 1.571 -1.693 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035720-01 COC1=CC=CC(NC(=O)N2CCN(CC2)C(=O)[C@H](CC3=CC(OC)=C(OC)C=C3)NC(C)=O)=C1 -1.189 1.286 .5908 1.006 -1.641 -1.253 .7068 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035737-01 COC1=CC=C(C=C1)C2=NN3C(=C2)N=C(C=C3N4CCC5(CC4)OCCO5)C6=CC=CC=C6 1.005 4.104 3.221 -.9699 -6.342 -41.97 -49.99 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035748-01 C[C@H]1C[C@@H](C)CN(C1)C(=O)CN2C(SCC(=O)NC3=NOC(C)=C3)=NC4=C2C=CC=C4 1.14 1.945 -1.317 -.4869 5.239 4.388 -2.679 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035801-01 CC1=CC=C2N=CC=CC2=C1NS(=O)(=O)C3=CC=CC=C3 -.7957 .446 -.9707 .571 -1.6 .556 7.279 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035821-01 CCOC(=O)C1=CC=C(NC(=O)C[C@H]2S\C(=N/C)N(C)C2=O)C=C1 3.352 2.958 3.854 2.566 3.579 .1852 .02912 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035825-01 OC1(CCN(CC1)C(=O)CCN2N=NC3=C2C=CC=C3)C4=CC=CC(F)=C4 -.9985 -.4581 1.041 .6216 1.24 -.5638 .3709 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035831-01 COC1=CC=C(C=C1)C2(O)CCN(CC2)C(=O)C3=CC4=C(OCO4)C=C3 1.078 -.4696 -.8778 -.6472 -2.486 -1.89 5.803 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035853-01 CC(=O)C1=CC=CC(NC(=O)N2CCC[C@H]2C(=O)NC3=C(C)C(C)=CC=C3)=C1 -2.683 -2.284 -4.312 -1.885 -2.504 .5826 17.71 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035869-01 O=C(CC1=NN=C(NC(=O)[C@H]2COC3=C(O2)C=CC=C3)S1)N4CCOCC4 -.01171 -.7871 -.3804 .8121 -2.573 1.526 -.07075 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035872-01 COC1=CC=C(OCC(=O)NC2=C3N=CC=CC3=CC=C2)C=C1 -.04622 -3.769 .09423 -1.165 -3.881 -3.617 -10.29 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035883-01 CCC1=CC2=C(S1)N=CN=C2NCCC(O)=O .3643 -.9887 .2213 2.209 1.693 .3897 -21.69 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035899-01 FC(F)(F)C1=CC(=NC2=CC(=NN12)C(=O)N3CCCC3)C4=CC=CC=C4 -.8486 -.3731 -.5115 2.157 -.6851 -1.485 2.206 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035905-01 CN1C(=O)N(C)C2=C([C@@H]([C@H]3C(=O)C4=C(C=CC=C4)C3=N2)C5=CC(C)=CC=C5)C1=O 2.293 1.665 .654 .06116 -1.317 -.2798 .8083 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035909-01 CC1=CC(NC(=O)CC2=CC=CC=C2)=NO1 .7678 -1.172 1.128 1.935 -1.627 .2033 .5111 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035914-01 CC1=CC(NC(=O)CN2N=NC3=C(C4=C(CCCC4)S3)C2=O)=NO1 -.4444 -.136 .7575 -.2692 -.3581 .8917 .3955 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035921-01 OC1=NC(=NC2=C1N=NN2CC3=C(Cl)C=CC=C3)[C@H]4CCCN(C4)C(=O)CC5=CC=CS5 -1.242 -.8226 -2.536 -.8926 -2.313 -1.594 3.364 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035935-01 CN(C(=O)[C@H]1CCOC1)C2=NN=C(S2)[C@H]3CCOC3 .9563 -.2086 2.62 -.4523 -1.978 .7179 .3956 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035965-01 CCOC1=C(OC)C=C(C=C1)[C@H](C#N)N2CCOCC2 -3.541 -.09292 -.1099 3.979 3.462 6.128 -5.886 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID035984-01 CS(=O)(=O)N1CCC2=C1C=CC(=C2)C(=O)OCC(=O)C3=CC=CC=C3 -.7509 -.6665 3.955 2.829 -.7355 -.2922 -20.98 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036051-01 CCCC1=CC(=O)OC2=CC(OCC(=O)N(C)C)=C(Cl)C=C12 -.8977 -.3801 -1.59 1.37 -.4202 .5731 -.6569 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036076-01 CCOC(=O)C1=CN=CN1[C@@H](C)C2=CC=CC=C2 1.86 .8493 -.4341 -.05448 -.3599 -.7516 -.1272 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036094-01 C[C@H]1CN(C[C@@H](C)O1)C2=C3CCCCC3=NC4=NC=NN24 -.108 -1.441 -1.898 .324 -3.335 1.613 .1224 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036096-01 CNC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@H]1C(=O)N(CC#C)[C@H]3C(=O)NCC4=CC=C(OC)C=C4 -4.473 -3.996 .4546 18.81 -.4175 -.4677 -.48 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036100-01 C(NC1=C2CCCCC2=NC3=NC=NN13)C4=NC=CC=C4 -.4905 .96 1.913 .4685 .6448 .9678 -8.587 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036105-01 COC1=C(OC)C=C(C=C1)[C@@H]2N(CCC3=CC=CC=C3)C(=O)C(O)=C2C(=O)C4=CC=CO4 .7892 -1.294 -1.462 .1217 -.6299 .002766 1.205 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036129-01 CCOC1=C(C=CC=C1)C2C(=CN(C)C=C2C(=O)OC)C(=O)OC -1.905 4.013 .6649 4.282 1.188 -.7418 -2.638 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036150-01 COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=NC4=NC=NN34)C5=CC=CC=C5 -.3743 .1423 -.1765 .6376 1.022 -1.355 -.1934 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036160-01 CCOC(=O)CSC1=NN=C(C2CCCCC2)N1C 2.538 .8159 .4123 1.921 .4052 -.1112 -.4679 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036178-01 CC1=CC2=C(C=C1)N=C(NC(=O)COC(=O)C3=CC=CO3)S2 -.7698 .9662 .6335 2.48 -.7809 -13.96 -24.04 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036222-01 O=C(CSC1=C2N=CN=C2N=CN1)N3CCN(CC3)C4=CC=CC=C4 -.4624 .7252 -.7017 .3104 1.201 -.2331 -.1498 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036227-01 O[C@@]2(CC(=O)C1=CC=CC=C1)C(=O)N(CC3=CC4=C(OCO4)C=C3)C5=C2C=CC=C5 -2.736 1.566 2.916 .83 -2.71 -1.869 2.48 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036239-01 CN1C(SCC(=O)N2CCN(CC2)C3=CC=CC(Cl)=C3)=NN=C1C4=CC=NC=C4 1.581 1.174 -.7237 -.5438 .8177 .7532 -.07761 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036242-01 CN1C=C(Cl)C(=N1)C(=O)N2CCN(CC2)C3=NC=CC=N3 -2.741 1.515 -2.364 .03054 -1.249 2.797 1.748 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036257-01 COC1=CC(=C(OC)C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NCC3=CC=CC=C3 -.6341 -2.187 -.3284 1.1 -.6604 1.086 -2.198 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036268-01 CCC(=O)N1CCN(CC1)C2=C(C)C=CC(C)=C2 -1.327 2.462 -2.501 1.172 -.9542 -.9061 -.326 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036270-01 N#CC1=C(SCC2=CC=CC=N2)N=C3C=CC=CC3=C1 -1.736 .5818 -2.259 1.909 3.432 4.262 -37.05 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036283-01 O=C(CSC1=C(C=C2C=CC=CC2=N1)C#N)NC3=CC=C(C=C3)S(=O)(=O)N4CCCC4 -.5139 -.5286 .9624 .2721 -.4609 2.074 -1.474 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036288-01 O=C(NCC1=CC2=C(OCO2)C=C1)C3=CC=C(C=C3)N4C=NN=N4 -2.03 -1.519 -.5213 2.273 1.817 2.919 -2.417 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036293-01 COC1=C(C=C(C(C)C)C(C)=C1)S(=O)(=O)N2CCN(C)CC2 -.5896 -.5503 .2628 .5917 1.701 -1.584 .3405 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036306-01 CN(C(=O)CSC1=NN=C(COC2=C3C=CC=CC3=CC=C2)O1)C4=NC(C)=CS4 1.864 -2.165 -.3349 -2.181 -1.044 1.259 -.9456 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036346-01 C[C@]1(CC(=O)N=C2C=CC=CN12)C(=O)N(CC(=O)NC3CCCC3)CC4=CC=CO4 1.686 1.813 1.561 -.7847 -.4532 2.205 -1.748 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036371-01 COC(=O)C1=CC=C(NC(=O)CN2CCN(CC2)C3=CC=CC(Cl)=C3)C=C1 -.9309 .8435 -.09348 -.7114 -2.16 -1.997 1.669 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036377-01 O=C(OCC1=NC2=C(S1)C=CC=C2)C3=CN=CC=N3 -2.242 -1.193 .2082 1.432 3.164 4.775 -16.03 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036383-01 CC1=CC(C)=NC2=NC(CSC3=C(C=CC=N3)C(O)=O)=CN12 -.6622 -1.073 1.308 -.1878 1.52 3.049 -2.527 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036385-01 CC1=C(C(=O)N2CCC3=C(C2)C=CC=C3)C(=NO1)C4=C(Cl)C=CC=C4F .1908 .07045 -2.003 1.095 3.529 14.06 52.74 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036428-01 CC1=NN(CC2=C(Cl)C=CC=C2)C(C)=C1C(=O)NC3=NN=C(S3)C4CC4 -1.214 -.4191 .1846 .1225 -3.616 -.7838 5.848 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036431-01 CCCCOCCCNC1=NCCCCC1 .2546 -.6571 .03112 .4243 -1.498 -1.8 1.334 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036435-01 ClC1=CC=C(C=C1)S(=O)(=O)\C=C2/NC(=O)CS2 .08855 .9642 -.1851 .3589 -2.623 .2472 19.88 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036461-01 COC1=C(C=C(CC(=O)NC2=CC3=C(CCC3)C=C2)C=C1)S(=O)(=O)N4CCOCC4 1.323 1.188 .008848 .5524 .5492 1.598 -1.142 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036484-01 CN(CC(=O)NC1=NC=C(C)S1)S(=O)(=O)C2=CC=C(Cl)C=C2 -1.62 -1.508 -.5296 .9338 .02641 2.524 -2.183 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036512-01 CN1CCN(CC1)C(=O)CCC(=O)C2=CC=C(F)C=C2 -2.148 .5315 -.9171 -1.394 -1.106 .53 .5243 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036535-01 C[C@@H]1CCCC[C@]12NC(=O)N(CC3=NC(NC4=C(C)C=CC=C4)=NC(N)=N3)C2=O .05906 -.5281 2.318 .8118 -.4719 1.188 -.242 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036542-01 COC1=CC=C(C=C1)[C@@H]([C@H](O)C(=O)C2=CNC3=C2C=CC=C3)N4CCN(CC4)C5=CC=CC=C5 -1.712 1.931 .1653 .9072 -1.082 .2169 -.4609 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036551-01 CN1N(C(=O)C(N2C(C)=CC(C(=O)CN3N=NC4=C(C=CC=C4)C3=O)=C2C)=C1C)C5=CC=CC=C5 .002368 -2.12 -1.394 -.2253 .3405 1.085 -.7745 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036571-01 CC1=CC(C)=NN1CCC2=NC(=CS2)C3=CC4=C(O3)C=CC=C4 -1.386 .006845 1.307 1.91 3.339 3.664 -3.845 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036576-01 CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC(=O)C2=C(OC(F)F)C=C(OC(F)F)C=C2 -2.535 -2.582 .3752 .03624 -2.563 .8799 1.318 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036615-01 ClC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)COC3=C4C=CC=CC4=NC=N3 -.4 -2.951 -.1667 -1.233 -.727 -3.386 13.7 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036626-01 ClC1=CC(NC(=O)COC(=O)C2=CC=CC=N2)=CC=C1 -.3408 .9927 -.4047 .8033 -.4779 3.626 -2.132 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036630-01 CCOCCCN1C(=O)C2=C(C=CC=C2)N=C1SCC(=O)NC(C)C .7859 -.5965 .3263 -.6329 .08168 .006486 .01792 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036632-01 COC1=CC=C(C=C1)N2C=NN=C2S[C@@H](C)C3=NC4=C(C(C)=C(C)S4)C(O)=N3 -1.167 -.03021 -3.359 -1.356 -2.23 -4.352 -5.744 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036639-01 C[C@H](N1CCN(CC2=CC3=C(OCO3)C=C2)CC1)C(=O)N[C@@H]4CCCC5=C4C=CC=C5 -.1338 -2.702 -.1121 -.5971 -.3544 -4.037 3.673 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036649-01 C[C@@H]1CCCC[C@H]1NC(=O)CSC2=NC3=C(C=CC=C3)C(=O)N2CC4=CC=CO4 -.9442 .817 2.296 1.023 -1.327 -.4979 .5086 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036656-01 O=C1N(CC2=CC=CO2)C(SCC3=NC4=C(S3)C=CC=C4)=NC5=C1C=CC=C5 -2.698 -1.136 -.4009 -1.442 .4763 -1.304 -.03859 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036661-01 CC[C@H](C)N1C(=O)C2=C(C=CC=C2)N=C1S[C@@H](C)C#N -2.138 .6508 .6839 .5705 -.547 -.4317 -1.17 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036691-01 CC1=NN=C(SCC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)N1C4=CC=CC=C4 -1.159 .2367 -1.451 -1.655 -.9085 -.007402 1.03 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036698-01 CCSC1=NN=C(N1C2=C(OC)C=CC(OC)=C2)C3=CC(=CC=C3)S(=O)(=O)N(C)C .2609 2.403 -3.409 .6761 2.377 1.567 -1.487 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036745-01 COC1=CC=C(C=C1)[C@@H](CNC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)N4CCOCC4 .3741 1.217 .02281 1.325 -.4793 -.4654 .5662 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036749-01 CC1=CC=C(C=C1)N(CC(=O)N2CCC3=C2C=CC=C3)C4=NC(=O)CS4 .1326 .2569 -1.171 -.6885 -.2602 -.05935 -.9786 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036764-01 O=C(COC1=C2C=CC=CC2=NN=N1)N3CCCC4=C3C=CC=C4 -.04401 .8901 -1.378 .8271 7.115 13.65 62.57 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036767-01 CN(CC1=CC=CS1)S(=O)(=O)C2=CC=CS2 .2118 1.152 -.4505 -.4841 -.3622 -.1044 .353 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036817-01 CN1N=NN=C1SCC(=O)NC2=C(C)C=CC=C2 -.2415 1.859 .001165 .8097 -.03099 .3867 -.005654 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036828-01 O=C(CN1C(=O)NC2(CCCCC2)C1=O)NC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4 2.803 -1.109 -.8911 -1.31 -2.643 -.4118 1.173 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036854-01 O=C(CC1=CC=CS1)OCC(=O)C2=CC=CO2 .5146 1.976 .1309 .6465 1.288 .7499 -.446 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036900-01 CCOC(=O)C1=C(C)NC(C)=C1C(=O)CSC2=NN=NN2C3=CC=CC=C3 .3426 .4958 .7487 .2259 -1.393 -2.878 3.274 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036905-01 O=S(=O)(N1CCN(CC1)C2=NN=NN2C3=CC=CC=C3)C4=CC=CC=C4 -.4593 .262 .8172 -1.801 -.1581 -1.468 .6524 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036906-01 CC(C)N(CC1=CC=CC=C1)C(=O)COC(=O)C2=CC3=C(OCCO3)C=C2 1.475 2.648 .887 4.633 -1.255 -4.3 2.065 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036910-01 COC(=O)C1=C(C)N=C(C)\C([C@@H]1C(=O)O[C@@H]2CCCCC2=O)=C(/O)OC 2.002 1.502 -.9598 .6978 -.8747 -.8928 1.607 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036920-01 CCOC(=O)C1CCN(CC1)C(=O)C2=CC=CN=C2 -1.189 .6276 -.4329 -.005878 -.8914 .3135 -.4604 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID036941-01 CC[C@@H]1CCC2=C(C1)SC3=C2C(=NC=N3)N4CCOCC4 -4.974 .9683 .4517 2.886 .1631 -8.361 -50.03 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037019-01 O=C(OCC1=CC=CC=C1)N2CC(=O)NC3=C2C=CC=C3 -2.385 .2856 1.482 2.749 2.831 4.787 -4.054 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037053-01 CN1N(C(=O)C(NS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=C1C)C3=CC=CC=C3 2.882 1.47 2.606 2.203 -1.247 .4012 -.3779 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037074-01 O=C(NC1=CC2=C(OCO2)C=C1)[C@@H]3CC4=C(CN3S(=O)(=O)C5=CC=CS5)C=CC=C4 .4034 -.3328 1.457 -.9547 .8475 -.6424 .1749 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037078-01 COCCOC(=O)C1=CC(=COC1=N)C(=O)C2=C(O)C=CC(F)=C2 -1.139 .133 -1.102 1.209 -.7694 .06361 .5395 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037099-01 CC1=CC(C)=C(NC(=O)[C@H]2CSCCS2)C(C)=C1 -.911 2.323 -3.529 -1.329 .8771 2.327 -.9101 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037104-01 CC1=CC(NC(=O)CON2N=NC3=C2C=CC=C3)=NO1 -.9094 -.1862 -1.563 .1168 -1.465 -.4326 .4479 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037142-01 CC(=O)NC1=CC=C(C=C1)C(=O)OCC(=O)NC(=O)NC2CCCCC2 1.165 -.67 -1.805 -.1705 2.317 -1.587 1.053 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037159-01 COC1=C(NC(=O)NC2=CC=NN2CC3=CC=CS3)C=CC=C1 -1.582 -1.363 .06319 -2.434 -1.862 -.1349 1.909 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037160-01 CCOC1=C(C=CC=C1)N2CCN(CC2)C(=O)C3=CC(=CC=C3)C4=CC=C(O)C=C4 -1.627 -.8529 -.8199 -1.211 1.811 -.3364 -.7215 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037168-01 CC1=CC=CC(OCCCC(O)=O)=C1 -.893 -.4976 -1.218 .07389 -2.661 .1874 1.162 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037180-01 C[C@H](SCC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2)C(O)=O -2.993 -.4833 -.4994 2.104 .7519 3.469 -2.933 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037181-01 COC1=CC(N2C(N)=C(C(=O)NC[C@H]3CCCO3)C4=C2N=C5C=CC=CC5=N4)=C(OC)C=C1 -1.001 -1.732 .07889 1.456 2.81 .08591 -1.65 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037206-01 CC(C)[C@H](NS(=O)(=O)C1=CC=C(NC(C)=O)C=C1)C(O)=O -1.29 1.165 -.9323 2.987 .7225 -.05734 -.6826 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037275-01 CC(=O)C1=C(C)NC(C(=O)OCC(=O)NC2=NOC(C)=C2)=C1C .4895 1.374 -.1314 .7584 1.39 .2745 -.1842 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037316-01 O[C@H](COCC1=CC=CS1)CN2CCN(CC2)S(=O)(=O)C3=CC=C(F)C=C3 -.629 -2.584 -.4057 -1.673 -.2597 -1.909 1.752 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037324-01 CCOC(=O)C1=C(C)NC(C(=O)CN2C(=O)N[C@@](C)(C2=O)C3=CC=C(C)C=C3)=C1C 2.434 -.1753 .2237 -.4674 2.152 -1.623 1.182 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037348-01 CC1CCN(CC1)C(=O)NS(=O)(=O)C2=CC=C(C)C=C2 -.3292 -1.671 .1791 .7634 -2.253 -2.047 1.629 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037387-01 COC(=O)CCSCC1=CN2C=C(Cl)C=CC2=N1 .137 -2.003 -1.01 .8211 .7145 1.553 -1.325 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037391-01 CC1=CC=C(OCCN2C(=O)C=NC3=C2C=CC=C3)C=C1 -.4037 .2556 -.9451 -.1376 .6994 1.227 -.4546 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037399-01 CCC[C@H](NC(=O)C1=CC=CC=C1)C2=NC3=C(C=CC=C3)N2CC4=CC=C(O4)C(=O)OC -.2373 -1.317 -.3139 -.2534 .08157 -.9113 .8988 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037410-01 CSC1=C(C=CC=N1)C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2 -1.238 .4234 -2.907 -2.222 -1.227 -1.95 1.699 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037419-01 OC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C4C=CC=CC4=C3 1.472 -1.864 2.66 1.246 10.52 52.43 98.99 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037429-01 CC1=NN(CCC2=NNN=N2)C3=NC(=CC(=C13)C(F)(F)F)C(F)(F)F 3.567 1.678 1.048 1.851 1.137 -.9147 .3495 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037435-01 CCCC1=CC(O)=NC(SCC2=CC(C(=O)OC)=C(C)O2)=N1 .8548 -.801 -.726 -.4849 1.402 -1.618 1.313 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037442-01 CC(C)CN1C(=O)N(C)C(=O)C(C(=O)CSC2=CC3=C(OCCO3)C=C2)=C1N 2.192 -.7031 .5086 1.312 -.6969 -.4034 1.736 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037443-01 CC1=NOC(C)=C1CSC2=NN=C3N2C4=C(C=CC=C4)C(=O)N3C5=CC=CC=C5 1.18 -.3254 .5446 .4992 2.693 -1.846 .7312 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037463-01 O=C(NN1C=NN=C1)C2=C3C=CC=CC3=NC(=C2)C4=CC=CC=N4 .1841 -.3835 2.059 -1.532 5.218 3.418 -14.87 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037473-01 CN(C)CCCNC1=C2CCCC2=C(C#N)C3=NC4=C(C=CC=C4)N13 -3.079 -3.361 -1.05 -1.779 -1.238 .9141 -.8434 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037474-01 CC1=NC(=CC=C1)\N=C/C2=C(O)OC3=C(C=CC=C3)C2=O -.8 -.3784 -.2776 1.174 -1 1.566 -1.332 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037500-01 O=C(NC1CCCCCCC1)C2=COCCO2 -.1215 -3.083 .05814 -.4094 .8445 -.8324 .1605 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037504-01 CC(C)C1=C(NC(=O)CSC2=NNC=N2)C(C)=CC=C1 -.8292 .2873 .6564 .6855 -1.87 .929 1.149 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037506-01 COC1=C(Cl)C=C(NC(=O)COC(=O)C2=CN=CC=N2)C=C1 1.687 1.118 1.406 2.055 -1.503 -.1038 -1.556 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037517-01 O=C1NC2=C(C=CC=C2)\C1=N/C3=CC=C(C=C3)C4=NN=C5CCCCCN45 -4.253 -.2514 2.88 .3537 1.097 -.1322 -4.507 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037536-01 CCOC1=CC=C(NC(=O)C2=C(O)C=CC=C2)C=C1 2.34 -.814 -2.386 -11.57 -46.94 -86.71 -95.7 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037547-01 CC1=NN(C2=NC(=CC(C(=O)N3CCOCC3)=C12)C4=CC=CS4)C5=CC=CC=N5 1.233 .235 .7904 -.9233 -17.2 -67.96 -86.98 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037558-01 ClC1=CC=C(S1)S(=O)(=O)NC2=C(C=CC=C2)N3CCOCC3 -.816 -.9862 .7484 .8588 -1.094 -4.01 5.861 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037581-01 ClC1=CC2=C(C=C1)N=C3CNC(=O)CN3[C@H]2C4=CC=CC=C4 2.18 1.833 -1.671 .7626 .2528 .8499 -.1499 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037585-01 O=C(CSCC(=O)N1CCCCC1)OCC(=O)C2=CNC3=C2C=CC=C3 -2.505 .2179 .555 2.161 7.883 -.1231 -23.84 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037597-01 CN(C1=CC(NC(=O)CN(C2=C(C)C=CC=C2C)S(C)(=O)=O)=CC=C1)S(C)(=O)=O -2.113 .2162 -1.81 -2.141 -4.348 -3.394 4.046 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037623-01 CC1=C(C(=O)NC2=C(C(N)=O)C3=C(CCC3)S2)C(=NO1)C4=CC=CC=C4 -.1264 1.418 1.448 .2067 -.144 -1.194 2.275 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037638-01 N1N=C(C2=NC3=C(N2)C=CC=C3)C(=C1C4=CC=CO4)C5=CC=CC=C5 -2.79 2.861 -.7962 -.0205 .2683 -.7853 -.7834 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037687-01 NC1=N[C@H](N2C(N1)=NC3=CC=CC=C23)C4=CC=C(F)C=C4 -.0528 1.526 -3.672 .7209 .02274 .5905 .6584 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037694-01 CCOC1=CC(NC(=O)CSC2=CC=CC=[N+]2[O-])=C(OCC)C=C1N3CCOCC3 -1.666 4.403 .4906 .9507 -.04533 1.835 -1.726 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037696-01 CC(C)CCOC1=CC=C(C=C1)C(O)=O -.3285 1.564 1.367 2.225 .0133 2.58 -.7961 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037699-01 CCNC1=NC2=NN=C(SCC3=NC(O)=C4C=CC=CC4=N3)N2C(NCC)=N1 .05843 .6402 1.164 -4.583 -26.92 -64.47 -81.62 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037700-01 CCOC(=O)C1=C(C)N=C(C)\C([C@@H]1C(=O)OCC(=O)N2CCCC[C@H]2CC)=C(/O)OCC -.3061 -1.136 -.001876 -1.622 -1.227 .3711 .3791 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037710-01 CC(=C)C1=CC=CC(=C1)C(C)(C)NC(=O)NCCCN2C=CN=C2 .5155 2.109 -3.789 10.26 -.6751 -.7875 -1.477 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037714-01 OC(=O)CCC1=NC2=C(C=CC=C2)N(CCC3=CC=CC=C3)C1=O -2.255 1.466 .00594 1.573 1.597 1.082 -22.75 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037719-01 FC1=CC=C(C=C1)C2=NN(C=C2C(=O)NCCCN3C=CN=C3)C4=CC=CC=C4 1.226 1.448 1.993 1.719 1.744 -21.08 -64.95 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037722-01 CCOC1=C(NS(=O)(=O)C2=CC=CC=C2)N=C3C=CC=CC3=N1 .7938 .9555 1.414 .2893 2.483 1.003 -2.721 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037743-01 O=C(NC1=CC=CN=C1)C2=CN(N=C2C3=CC=CS3)C4=CC=CC=C4 2.563 .5689 2.143 .6495 -6.311 -57.12 -86.97 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037747-01 O=C1N(C2=CC=CC=C2)C(SCC3=CN4C=CC=NC4=N3)=NC5=C1C(=CS5)C6=CC=CO6 2.068 .5946 .8636 1.858 1.586 -1.764 .6666 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037754-01 ClC1=CC=C(C=C1)[C@]23NCCN2C(=O)C4=CC=CC=C34 2.737 1.114 -.02863 .2195 1.323 -2.619 5.023 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037784-01 CN(C(=O)C1=CC2=C(C=C1)C(=O)N3CCCCCC3=N2)C4=CC=CC=C4 2.644 1.436 .4214 2.057 .5333 -.03638 .02382 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037802-01 O=C(COC(=O)C1=COCCO1)NC2=CC=C(C=C2)C#N 1.706 .9758 .9803 -1.229 -.2939 -1.705 2.408 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037808-01 COC(=O)CC1=CS\C(=N\C2=CC=C(C=C2)C(C)=O)N1CC=C .8178 .416 2.51 -.4143 -.7767 3.718 -1.285 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037809-01 CC1=CC=C(C=C1)S(=O)(=O)NC2=C(\C=N/N3C=NN=C3)C=C(Br)C=C2 -.956 -.5879 -.3088 -.3158 -6.425 -.9502 2.195 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037810-01 CCOC(=O)C1=C(N2CCS(=O)(=O)N=C2S1)C3=CC=CC=C3 1.597 2.661 .0338 1.376 1.202 -1.86 -1.235 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037816-01 CCOC(=O)C1=C(N)N(N=C1)C2=NC=NC3=C2C4=C(CCC4)S3 1.228 .03765 1.499 -.06002 -2.501 -10.25 -9.373 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037849-01 O1C=CC=C1C2=NN=C(O2)C3=CC=CC=C3 2.644 1.17 .1543 2.146 3.194 -5.686 -48.76 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037864-01 CN(C1CCCCC1)C2=CC(=O)N3C=CC=CC3=N2 -2.21 -.1533 -4.117 1.334 .4699 3.375 -2.089 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037867-01 O=C(COC(=O)C1=CC=C2C=CC=CC2=N1)C3=CC4=C(OCC(=O)N4)C=C3 -.972 -1.349 -3.099 -1.559 .4477 -.9884 -.5299 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037888-01 O=C(COC(=O)CC1=CN2C=CSC2=N1)NC3=NC4=C(S3)C=CC=C4 .7325 -1.34 -2.409 3.022 4.094 1.49 -2.732 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037898-01 COC1=CC(Cl)=C(C)C=C1NC(=O)COC(=O)C2=CN=C(C)C=N2 .6421 -1.164 1.412 -.4991 .8373 2.26 -2.136 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037912-01 COC1=CC=C(C=C1)C2=CSC(CC3=NN=C4CCCCCN34)=N2 -.8399 1.58 -1.451 .2192 2.255 1.359 -1.285 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037917-01 O=C(COC(=O)C1=CC=NC=C1)NCC2=CC=CC=C2 .1017 -.2243 1.443 -.03119 1.199 .03184 -.2204 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037922-01 COC1=CC=C(C=C1)N2C(C)=CC(C(=O)COC(=O)CN3C=NC4=C3C=CC=C4)=C2C -2.249 -.5876 .352 .8109 .4427 -.2369 1.042 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037926-01 CN(C)CCCNC1=C(N=C(O1)C2=CC=C(Cl)C=C2)C#N -.1353 .7676 .3189 4.032 3.026 -10.49 -46.89 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037941-01 CCCC1=NC2=CC=CC=C2C(C(=O)O[C@@H]3CCOC3=O)=C1CC 1.193 -1.139 -2.217 1.346 -.3112 1.679 -.3194 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037997-01 CC1=CC2=NN=C(S[C@@H]3CCOC3=O)N2C4=C1C=CC=C4 -1.859 1.325 1.402 2.524 2.161 1.939 -3.016 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID037998-01 CC1=NN=C(SCC2=NC3=C(S2)C=CC=C3)N1C4=CC=CC=C4 -1.565 -.7063 2.621 2.296 6.613 6.496 -14.61 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038014-01 CN(CC(=O)NC1=C(C=CS1)C#N)C2CCCCC2 -2.234 3.435 1.129 .8742 2.311 2.487 -2.725 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038019-01 CC1=CC(C)=C(NC(=O)NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)C=C1 -1.715 .9886 .205 1.196 -1.599 .9926 -.2577 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038030-01 CCOC(=O)NC1=C(C=C(OC)C=C1)S(=O)(=O)N2CCCCC2 -1.703 1.902 -2.374 3.104 -.1547 -1.484 1.647 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038049-01 CN(C1CCCCC1)C(=O)[C@@H]2SC3=NN=C(C)N3N[C@H]2C4=CC=C(Cl)C=C4 .08193 1.306 -1.224 -.5151 -1.172 1.067 -.4209 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038051-01 COC1=C(OC)C=C(CC2=NN=C(SCC3=C(C)ON=C3C)N2C4CCCCC4)C=C1 2.121 2.487 -.4569 1.349 .9804 1.493 -1.249 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038059-01 ClC1=CC=CC(Cl)=C1NC(=O)COC(=O)C2=CC=CC=N2 -1.782 -.4464 -.2894 .4538 -2.297 -1.138 14.98 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038062-01 CC1=CC=C(O1)\C=N/C2=C(C#N)C3=C(CCCCC3)S2 -.8763 2.909 -1.265 -10.55 -20.95 4.754 2.871 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038083-01 COC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=CO2 1.851 -.339 .3315 -9.188 -40 -83.32 -98.09 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038091-01 O=C(CSC1=NN=C(N1C2=CC=CC=C2)C3=CC=CO3)N4CCN(CC4)C(=O)C5=CC=CO5 -1.261 .5009 -.8311 .5247 -3.345 1.39 .2797 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038101-01 CC1=NC2=C(C(=O)NC(=O)N2CC3=CC=CC=C3)C(C)=C1 -.4633 .424 .4814 .005636 .6896 1.461 .04124 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038104-01 CCCC1=CC(O)=NC(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)=N1 -1.306 -1.857 -.2957 -1.411 -.4597 .8136 .3554 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038110-01 CCN1C(=O)C2=CC=CC3=C(NC(=O)C(C)(C)C)C=CC1=C23 .348 1.529 1.069 1.525 2.242 2.925 -3.534 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038113-01 O=S1(=O)CCN2C(SC=C2C3=CC4=C(CCCC4)C=C3)=N1 1.831 .6352 -.8017 -1.044 .5263 .9902 -.7563 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038129-01 O=C(CN1C(=O)CCC1=O)NC2=C3C=CC=C4CCC(C=C2)=C34 -1.688 -.506 1.01 .666 1.765 8.912 39.77 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038131-01 OC1=C(C=CC=N1)C(=O)OCC(=O)NC[C@H]2CCCO2 3.688 2.338 .5794 .5719 .8728 -.3138 -.2596 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038151-01 COC1=CC=C(C=C1)C2=C(N3CCS(=O)(=O)N=C3S2)C4=CC=C(OC)C=C4 -1.348 .06925 -.6839 1.294 1.331 1.601 .5756 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038169-01 CC1=C(COC(=O)C2=C(OC3=CC=CC=C3)C=CC=C2)C(C)=NO1 .6755 .207 3.256 .4135 1.677 -2.583 .4399 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038195-01 BrC1=CC(=CN=C1)C(=O)OCC(=O)NCCC2=CCCCC2 -.03437 -2.009 .3018 -.08594 -.1736 -1.063 .9544 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038204-01 CC1=CC(C(=O)CNCC2=CC=CO2)=C(C)N1C3=CC=C(F)C=C3 -2.385 -.6833 1.168 .9963 2.486 -7.453 -37.37 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038224-01 CC1=CC(C(=O)COC(=O)[C@@H]2CN(CC3=CC=CC=C3)C(=O)C2)=C(C)N1CC=C 1.149 3.3 -1.106 3.377 1.239 3.969 -5.338 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038276-01 O=C(CN1CCN(CC1)S(=O)(=O)C2=CC3=C(OCCO3)C=C2)NC4=C(C#N)C5=C(CCC5)S4 .8622 .9696 2.516 1.862 1.66 .19 -.6719 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038302-01 C\C(C)=C/C(=O)OCC(=O)NC1=C(Cl)C=C(F)C=C1 -2.638 -2.301 -1.009 -1.644 -.9179 .04025 .591 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038310-01 CC1=NN(C(NC2=C(O)N=C3C=CC=CC3=N2)=C1)C4=CC=CC=C4 1.145 -1.421 .6483 .7629 .5099 .5944 -1.324 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038348-01 CN1N=CC2=C1N=CN3C(COC4=C(C)C=CC=C4)=NN=C23 -3.126 -.5649 -1.403 .281 1.006 5.634 -2.441 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038357-01 C[C@@H]1CC2=C(C=CC=C2)N1C(=O)COC(=O)C3=C(C)OC(C)=C3 -2.047 -1.24 .09806 .2073 .5206 .5867 -.7817 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038366-01 OP1(=O)C=C(NC(=C1)C2=CC=CC=C2)C3=CC=CC=C3 .462 4.901 -.373 2.71 -.5007 -1.422 .3622 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038372-01 O=C(NC1=NCCS1)C2=NN(C(=N2)C3=CC=CC=C3)C4=CC=CC=C4 .2928 1.007 1.091 1.325 1.017 .07392 .02931 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038389-01 CC(C)CN(CC(C)C)C1=NC(N)=C(C#N)C(CC#N)=C1C#N 1.249 1.586 -.3003 -.07612 .6226 1.91 -1.331 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038410-01 NC(=O)COC(=O)C1=C(C=CC(=C1)S(=O)(=O)N2CCOCC2)N3CCCCC3 .5399 .572 1.564 -.1476 .3701 .492 -.658 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038419-01 CCC(=O)NC1=CC=CC(=C1)C2=CN3C=CSC3=N2 -.2966 2.008 .588 -.5659 1.348 -9.738 -53.14 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038427-01 CC1=CC(C(=O)NS(=O)(=O)C2=CC=C(C)C=C2)=C(C)N1CCCN3C=CN=C3 -.4618 -.3188 .6529 2.276 .2099 -1.98 -.9808 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038428-01 CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H](C2)C3=NN=C4CSC5=C(C=CC=C5)N34 .6954 -.4679 -.6208 1.606 2.464 4.431 30.28 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038434-01 CC1=C(C)C2=C(S1)N=CN=C2N3C=NC4=C3C=CC=C4 -1.389 .2087 -.7398 .007783 -.8251 -.7723 .9193 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038442-01 CC1=C(C)C2=C(S1)N=CN=C2SC3=NN=NN3C4=CC=CC=C4 2.302 -.4444 -.6474 1.921 1.448 -.5785 -.5245 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038459-01 COC1=CC=C(NS(=O)(=O)C2=CC(C(O)=O)=C(C)C=C2)C=C1 -1.932 2.787 2.262 1.49 -1.199 -1.178 .1229 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038487-01 O=C(COC(=O)C1=CC=CC=C1)N2CCC3=C2C=CC=C3 1.067 1.954 3.603 4.919 5.415 -1.067 -26.5 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038489-01 CCOC(=O)C1=CC(=CC(=C1)N2C(C)=CC(C(=O)CN3CCOCC3)=C2C)C(=O)OCC -.4931 .4569 1.386 .9377 1.983 -.3836 -1.366 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038490-01 CC1=CC(C)=NN1C2=CC=C(C=C2)C(=O)NC3=CC4=C(OCCO4)C=C3 2.188 2.763 5.958 3.056 3.787 -18.95 -57.69 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038503-01 NC(=O)C1CCN(CC1)C(=O)N2C3=C(SC4=C2C=CC=C4)C=CC=C3 -.1927 -.3429 -2.629 -1.053 -2.107 -1.323 3.158 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038513-01 N(C1=NNN=N1)C2=CC=CC=C2 .4142 .693 .8406 1.628 -1.362 2.221 -1.365 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038514-01 CC(=O)C1=C(C)NC(=O)N[C@@H]1C2=CC=CC=C2 1.356 3.302 .4428 .4189 -1.362 .07284 -.8472 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038540-01 CCN1C2=C(C=CC=C2)C3=C1C=CC(=C3)P(=S)(C4=NC=CN4C=C)C5=NC=CN5C=C -1.737 1.266 .03363 .4027 1.064 1.148 -.06707 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038544-01 COC1=CC(OC)=C(C(=O)COC2=C3C=CC=CC3=NC=N2)C(OC)=C1 .5293 1.097 .3508 1.681 1.877 4.047 -5.07 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038551-01 CCN1\C(CS\C1=N\C2=CC=C(Cl)C=C2)=C\C(=O)OC -1.916 -.1201 .4637 2.057 1.157 2.046 -2.029 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038558-01 CC1=C(SC=C1)C(=O)N2CC(=O)NC3=C2C=CC=C3 -2.566 1.853 -1.119 1.47 .1951 -1.191 .6603 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038569-01 CCOC(=O)C1=C(NS(=O)(=O)C2=C(F)C=CC=C2)C=CC=C1 -1.22 -1.545 -.05786 .6346 .289 -1.74 -.1901 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038608-01 CC1=NN(C2=C1C=C(S2)C(=O)O[C@@H]3CCOC3=O)C4=CC=CC=C4 .9469 .224 .9629 2.992 .9035 .5107 -20.48 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038613-01 CC1=CC=CC(NC2=NC(=O)CS2)=C1 -.9057 1.948 -.2859 -.7226 .3041 -1.164 1.25 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038628-01 CC1=CC=C(C=C1)S(=O)(=O)C2=C(NCC3=CC=CN=C3)OC(=N2)C4=CC=CC=C4 .1875 -1.849 -2.5 -3.057 -4.713 2.326 22.41 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038660-01 CC(C)CNC(=O)CSC1=NN=C(CN2CCCCCC2=O)N1C3=CC=CC=N3 -.9899 -.8707 -.08421 -1.163 -2.111 1.044 .5985 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038669-01 CC(C)(C)P(=NC(=O)C1=CC=C(F)C=C1)(N2CCOCC2)N3CCOCC3 1.523 .6401 .9986 1.227 .6932 -.2435 -.7693 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038670-01 OC1=CC(O)=C(C=C1)C(=O)CC2=CC=C3C=CC=NC3=C2 -.4246 .3169 .3411 2.47 13.88 43.19 58.69 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038677-01 BrC1=C(C=CC=C1)C2=NN=C(CSC3=NC4=C(C=CC=C4)C(=O)N3C5=CC=CC=C5)O2 -.003028 1.302 .8845 .3492 -.2227 -1.026 .3107 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038718-01 CC1=C(NC2=NC(N)=NC(CSC3=NN=C4N3C5=C(C=CC=C5)C(=O)N4CC=C)=N2)C=CC=C1 .2586 -2.959 -1.261 -.08673 -2.555 .2365 1.376 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038729-01 O=C(NC1=NC(=CS1)C2=CC=CC=C2)[C@H]3CCCN(C3)S(=O)(=O)C4=CC=CC=C4 .2611 -1.992 3.473 -1.599 -2.562 -3.869 4.869 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038734-01 COC1=CC2=NC(CN(C)CC(=O)NC3=CC=C(C=C3)N4CCOCC4)=NC(O)=C2C=C1OC -3.011 -.6958 1.3 2.977 2.905 1.226 -11.98 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038757-01 CC1=CC(C(=O)CN2C(=O)N[C@]3(CCCC4=CC=CC=C34)C2=O)=C(C)N1CC5=CC=CS5 -1.846 1.397 -1.203 3.959 4.499 -1.014 -23.07 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038801-01 COC(=O)C1=CC(NC(=O)CN2CCN(CC2)C3=C(OC)C=CC=C3)=C(C=C1)C(=O)OC -.3867 1.484 -.1314 .5608 1.514 -.5027 -1.717 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038818-01 COC1=CC(N2C(=O)C3=C(C=CC=C3)C2=O)=C(Cl)C=C1C(=O)OCC(=O)NCC4=CC=CO4 1.431 1.12 1.097 -3.477 -.8803 .3332 .3683 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038823-01 CCCCN1C2=C(N(CC3=CC=CO3)C=N2)C(=O)N(CC4=CC=CC(F)=C4)C1=O 2.143 1.373 .9742 -1.561 -1.01 -1.925 1.405 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038834-01 COC(=O)C1=CC=C(CN2C(=O)N[C@]3(CCCC4=CC=CC=C34)C2=O)O1 -1.093 .8868 -.129 -2.479 -.6522 -3.922 12.9 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038848-01 OC(=O)COC1=CC(O)=C(C=C1)C(=O)CC2=CC3=C(OCCCO3)C=C2 1.079 .06838 -.2342 .7754 -.9298 .5199 .09248 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038854-01 CC(C)C1=NNC(SCC(=O)NCC2=CC=CC=C2)=N1 1.011 -.346 -2.908 1.451 1.313 -1.296 .3569 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038886-01 O=C(OCCN1C(=O)C2=C(C=CC=C2)C1=O)C3CCN(CC3)S(=O)(=O)C4=CC=CS4 1.217 1.068 .05443 .6178 -.4088 -1.042 .5099 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038897-01 O=C(N1CCN(CC1)C(=O)C2=C(C=CS2)C3=CC=CC=C3)C4=CC=CO4 .229 -1.08 -.2702 -1.485 -1.834 -2.657 2.329 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038948-01 C[C@@](CN1CCOCC1)(NS(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3 1.375 .2239 3.206 -1.797 -2.175 -.9416 .6692 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038962-01 CN1C(=O)N(C)C(=O)C2(SC3=C(C=CC=C3)C2=O)C1=O .6644 .8922 -1.032 .01952 .08789 4.117 -3.257 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID038973-01 CN(C)P(=O)(C1=C(C)N(N=C1C)C2=CC=CC=C2)C3=CC=CC=C3 1.986 .988 -1.622 .6875 .287 3.549 -3.004 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039014-01 CC(=O)NC1=CC=C(C=C1)[C@@]2(O)COC3=C(O2)C=CC=C3 .8143 1.079 1.398 .5175 1.748 2.312 -8.172 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039048-01 ClC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=N2 .1814 -.6273 -.9848 -3.63 -2.2 -3.745 5.436 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039053-01 CCCN1C(O)=NN=C1SCC(=O)NC(=O)NCC2=CC=CO2 -.3172 1.038 .7405 -.5512 -1.138 .2622 .088 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039054-01 CC(=N)C(\C#N)=C(\O)CSC1=NN=C(NC2=C(C)C(C)=CC=C2)S1 .4808 .3467 -.3417 -.4143 -1.834 4.421 24.48 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039062-01 CC1=CSC(SCCN2C(=O)C3=C(C=CC=C3)C2=O)=N1 -3.34 -.7902 -1.339 -1.405 .3899 1.685 -1.879 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039070-01 CCOC(=O)C1=C(C)C(C(=O)OCC)=C(NC(=O)CSC2=NN=NN2C3=CC=CC=C3)S1 .02883 1.79 1.7 .8255 1.335 .1031 .5994 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039076-01 C[C@H](SC1=CC(=CC=C1)C(F)(F)F)C(=O)NC(N)=O 2.172 2.369 1.934 -2.278 -2.663 -1.015 3.181 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039077-01 CCCN1N=C(C(=O)NC2=C(C)C=CC(=C2)C(=O)OC)C3=C(C=CC=C3)C1=O .3636 -1.53 2.056 -.9113 -1.871 -1.534 .8668 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039080-01 COC1=CC(=CC(OC)=C1OC)C(=O)OCC(=O)NCC2=CC=CO2 1.032 2.398 1.132 .4787 1.099 -1.213 .03791 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039085-01 CCOC(=O)C1=C(NC(=O)COC(=O)C2=C(C)ON=C2C)SC3=C1CCC3 -.08986 .3479 .07298 .7935 -1.071 -.477 1.764 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039104-01 CC(C)CN([C@@H]1CCS(=O)(=O)C1)C(=O)COC(=O)CCN2C(=O)C3=C(C=CC=C3)C2=O 2.471 1.043 .9405 -1.371 .9933 -1.693 2.143 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039112-01 O=C(CSC1=C(C=CC=C1)C(=O)OCC(=O)N2CCOCC2)N3CCCC3 .9937 .3357 -.2624 1.361 -.6689 .6795 -.2904 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039116-01 COC(=O)C1=C(C)NC(C(=O)[C@H](C)SC2=NN=C(O2)C3=CC(OC)=C(OC)C(OC)=C3)=C1C -1.184 .1357 .426 -1.513 -.1733 .4391 1.044 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039128-01 CCCNC(=O)NC(=O)COC(=O)C1=CC(=C(OC)C=C1)S(=O)(=O)N2CCCC3=C2C=CC=C3 2.125 .511 -1.6 .06919 -2.648 -2.603 2.772 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039151-01 CC(C)SC1=NN=C(NC2=CC=CC=C2)S1 -1.385 2.724 .5946 .1519 .5099 -9.588 -30.82 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039154-01 CC(=N)C(\C#N)=C(\O)CSC1=CC2=C(OCCO2)C=C1 2.661 1.077 3.756 2.735 3.05 2.016 -6.372 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039163-01 CCC1=NN=C(NC(=O)CN2CCOCC2)S1 -2.134 -.6839 .8583 -.5161 1.483 2.004 -.6741 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039166-01 CCOC(=O)C1=CC(NC(=O)SCC(O)=O)=C(C)N=C1C -.2243 .8738 2.736 .8211 .5336 2.298 -.2232 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039167-01 COC1=C(OC)C=C(CCNC(=O)COC(=O)C2=CN=C(C)C=N2)C=C1 1.069 -.6187 1.654 -.3455 .4547 1.891 -1.307 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039190-01 CC1=C(C(=O)NC2=CC3=C(C=C2)C(C)=CC(=O)O3)C(=NO1)C4=CC=CC=C4 -1.796 1.153 .4159 -1.18 -.1885 .05622 .4838 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039233-01 CCN1C(CSC2=NN=C(O2)C3=CC4=C(OCO4)C=C3)=NC5=C1C=CC(=C5)S(=O)(=O)N(C)C -2.873 -1.255 -2.357 1.075 .04054 3.939 -2.113 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039298-01 CC(C)(C)C1=NN=C2SC(SCC(=O)C3=CC=CS3)=NN2C1=O -.2378 1.95 .9228 -.6782 -.4935 2.208 -1.151 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039335-01 FC(F)(F)C1=CC(Cl)=C(OC2=CC=C(C=C2)C3=NN=CO3)N=C1 -.1625 1.251 1.617 1.68 1.756 .1693 -.004671 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039359-01 CC(C)CN([C@@H]1CCS(=O)(=O)C1)C(=O)COC(=O)CN2C=NC3=C(C=CC=C3)C2=O -.3906 -.347 -1.808 -1.55 -2.091 -1.062 1.346 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039361-01 CC(=O)NC1=CC=C(SCC(=O)C2=C(C)N(CC3=CC=CS3)C(C)=C2)C=C1 .7444 -.3013 -.239 1.118 1.826 1.88 -1.544 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039365-01 COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C(OC[C@H]4CCCO4)C=C3 2.92 -.3138 .6947 -.5921 -1.807 .8564 .1706 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039385-01 CCOC(=O)C1=C(C)NC(C)=C1C(=O)CSC2=NN=C(N2C)C3=CC=NC=C3 .4076 .1083 1.129 1.476 -.5412 .7622 -.1331 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039407-01 O=C(COC1=CC=C2C=CC=CC2=C1CN3CCOCC3)N4CCC5=C4C=CC=C5 .1455 -2.063 .1812 -1.037 -1.584 4.01 -.9522 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039422-01 COC1=CC2=C(NC(=S)N(CCCN3CCOCC3)C2=O)C(OC)=C1OC -1.882 1.945 -.2461 1.721 -1.931 -2.15 .032 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039433-01 CCOC1=C(C=C(Br)C=C1)S(=O)(=O)NC2=C(C=CC=C2)N3CCOCC3 1.152 .9447 3.912 .5379 2.283 .6732 -2.001 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039446-01 OCC1=NC2=C(C=CC=C2)N1C[C@@H](O)COC3=CC=CC=C3 .2309 .0007288 .1264 .6067 .7447 1.11 -1.988 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039487-01 C\C(C)=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C -.08869 .07298 -1.638 .6958 -1.189 1.114 -.1601 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039497-01 CCOC(=O)CCCNC(=O)COC(=O)C1=C(O)C(C)=CC=C1 .2878 .9128 .9149 -.9389 1.3 -.3673 -.6757 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039503-01 CCOC1=CC(O)=C(C=C1)C(=O)CC2=CC3=C(OC(=C3)C(O)=O)C=C2 -.2756 1.106 .4147 1.366 1.874 2.577 -2.212 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039512-01 C[C@@H]1CC2=C(C=CC=C2)N1C(=O)CN3C=NC4=C(C=CC=C4)C3=O .4678 -1.801 -.1023 -.9826 -.6519 -1.159 1.038 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039550-01 CN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=CC=C2)C(=O)N3CCN(CC3)C4=CC=CC=N4 -1.734 1.334 -1.539 1.497 .7335 1.133 -1.362 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039565-01 COC1=CC=C(C\C(O)=C(\C#N)C2=NC3=C(S2)C=CC=C3)C=C1 -1.129 -1.692 -1.547 1.673 .7598 1.35 -3.509 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039569-01 CC1=CC=C(C)N1N2C=NC3=C(C(C)=C(C)S3)C2=O -1.663 1.304 2.036 -1.726 -2.259 -3.984 3.467 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039572-01 NC1=NC(S[C@@H]2CCCCC2=O)=C(C#N)C(C3=CC=CO3)=C1C#N -4.806 1.745 1.63 -1.993 1.781 -8.805 -42.76 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039575-01 CCOC1=C(C=CC=C1)N2CCN(CC2)C3=C(C#N)C(CC#N)=C(C#N)C(N)=N3 -.5708 -1.986 -.1161 -.2727 .6524 1.05 -.6267 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039611-01 CC(=N)C(\C#N)=C(\O)CSC1=NC2=C(S1)C=CC(Cl)=C2 -.6121 1.169 1.597 -1.606 .3215 .6179 .05339 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039627-01 CC1=NN=C(NC(=O)C2=C(F)C=CC=C2)S1 .03733 1.168 .9637 .9302 1.199 1.987 -1.433 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039653-01 O=C(CSC1=NN=C2C=CC=CN12)NC(=O)NC3CCCC3 -.2965 2.883 2.369 1.248 .9475 .7279 -.5408 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039678-01 CC1=CC(=C(C)C=C1)S(=O)(=O)N2CCN(CC(=O)NC(=O)NCC3=CC=CC=C3)CC2 .8017 .3582 -.392 .8978 .5176 -2.783 12.79 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039685-01 CC(=O)C1=C(C)NC(C(=O)OCC(=O)NCCC2=CC=C(F)C=C2)=C1C 1.445 -.08343 .8665 1.781 .4288 .1264 .1198 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039700-01 CCOC1=C(CN2N=C(C(O)=O)C3=C(C=CC=C3)C2=O)C=C(C=C1)C(C)=O 2.119 5.308 .8198 1.398 1.294 -.4346 -1.516 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039702-01 CCOC1=C(CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)C=C(C=C1)C(C)=O 2.453 .4327 .4933 .5819 -3.417 .5591 -.3075 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039704-01 ClC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CN3N=NC(=N3)C4=CC=CC=C4 -.2555 -1.161 -.1617 .463 .3478 -2.128 .3731 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039729-01 CCOC(=O)C1=C(NC(=O)C2=CC=CO2)C3=C(S1)N=C(C)C=C3C 2.107 .6962 1.934 1.214 3.377 -22.84 -61.3 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039738-01 CN1C(C)=CC(C(=O)CSC2=NN=C(N2C[C@H]3CCCO3)C4=CC=C(Cl)C=C4)=C1C 2.055 -3.232 .7544 .3483 3.157 -.1486 .4537 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039758-01 [O-][N+]1=CC=CC=C1SCC(=O)C2=CC3=C(O2)C=CC=C3 .6152 -.3851 3.516 1.972 1.468 .445 .3764 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039770-01 CCOC(=O)C1=C(C)NC(C(O)=O)=C1C 1.367 .1536 2.414 1.137 .1675 .9129 -.4379 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039771-01 C(SC1=NCCS1)C2=CN3C=CC=CC3=N2 1.304 .8718 .2462 1.172 1.464 3.129 -2.382 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039781-01 CCOC(=O)C1=C(N)N(N=C1)C2=NC(C)=CC(C)=N2 -1.188 -1.782 .4237 1.176 3.677 5.855 -3.988 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039799-01 OC(=O)CCCNS(=O)(=O)C1=CC(C(O)=O)=C(NCC2=CC=CC=C2)C=C1 1.195 -1.725 .4075 2.513 6.117 29 96.02 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039818-01 COC(=O)[C@H](NC=O)[C@](O)(CC1=CC=CC=C1)C(F)(F)F -1.061 -2.4 -.3624 .2505 .2098 -1.96 1.086 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039827-01 CC1=C(NC2=NC(N)=NC(CSC3=NC4=C(C=CC=C4)C(=O)N3CCCO)=N2)C=CC=C1 .9566 -.4523 -.7792 1.122 .6374 -.09672 .5449 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039837-01 CCCCCCN1C(=O)C2=C(C=CC=C2)N=C1SCC(=O)NC3=NOC(C)=C3 2.002 -1.294 1.166 .9581 .08433 .4766 1.353 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039852-01 CN([C@H]1CCS(=O)(=O)C1)C(=O)CSC2=NC(=CS2)C3=CC=C(F)C=C3 -1.611 -2.24 .5809 2.871 3.836 3.601 -14.74 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039875-01 OCCCN1C(=O)C2=C(C=CC=C2)N=C1SCC(=O)NCC3=CC=CC=C3 .8101 1.047 .8243 1.131 1.425 5.18 -3.826 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039876-01 CC1=CC(C(=O)CSC2=NN=NN2C3=CC=C(Cl)C=C3)=C(C)N1C[C@H]4CCCO4 -1.068 -2.104 -1.23 -.1785 -.4036 -.2134 .7091 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039889-01 CCN(CC)C(=O)CSC1=NN=C2SC3=C(C=CC=C3)N12 -.604 -.6733 .5407 .9242 .6034 3.957 -3.384 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039943-01 CC1=CN2C(=O)C=C(CSC3=NN=C(CC4=CC=CS4)N3C5CCCCC5)N=C2C=C1 -.237 -2.384 -.4239 -.1807 -.4753 -.7351 .3871 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039961-01 O=C(CCCSC1=NC2=C(N1)C=CC=C2)NC3=NCCS3 3.567 .4252 2.318 2.322 .7159 2.375 -4.802 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039967-01 CCCOC(=O)C1=CC=C(O1)C2=C(ON=C2C)C3=C(O)C=C(OC)C=C3 .4172 .5868 2.419 .1114 -1.928 .2475 -.01283 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039983-01 C[C@H](OC1=CC2=C(C=C1)C(=O)C(OC3=CC=CC=C3)=C(C)O2)C(O)=O 1.904 2.268 2.803 .8794 -1.069 .4229 .3823 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID039995-01 CCOC(=O)N[C@H]([C@@H]1CCCCC1=O)C2=CC=CC=C2 -1.418 2.445 -.06365 1.049 -1.824 -2.2 1.631 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040008-01 CCNC1=CC=C(C=C1)P(=S)(N(C)C)N(C)C 1.955 1.942 .8417 2.108 .7535 .3018 -1.206 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040019-01 N#CC1=C(N=P(N=C1N2CCOCC2)(N3CCOCC3)N4CCOCC4)C5=CC=CC=C5 -.206 -.8986 2.54 .03215 -2.691 .7588 1.372 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040053-01 COC1=C(OC)C=C(C=C1)C2=NN(C=C2\C=N/N3C=NN=C3)C4=CC=CC=C4 1.271 -.2413 .5416 .3661 3.04 -1.947 -23.54 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040081-01 COC1=CC=C(CC[C@@H]([C@@H](O)C(F)(F)F)S(=O)C2=CC=CC=C2)C=C1 -.06225 .3664 -1.369 -.9207 -2.055 .8783 1.087 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040123-01 ClC1=C(C=C(C=C1)C(=O)NCC2(CCCCC2)N3CCOCC3)S(=O)(=O)NCC4=CC=CO4 2.587 -.09629 1.632 1.845 1.554 -1.024 .365 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040127-01 COC(=O)C1=CC=C(CSC2=NC=NC3=C2C(C)=C(C)S3)O1 3.208 -.4565 4.11 2.547 1.591 -1.263 .04719 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040163-01 CCOC(=O)C1=C(C)NC(C(=O)CSC2=NN=NN2C3=CC=C(C)C=C3)=C1C -.5013 -.4441 -1.239 .3113 -.6027 .222 -.1748 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040205-01 COC1=C(COC(=O)C2=CC3=C(OCO3)C=C2)C=C(C=C1)C(C)=O -1.342 .2024 1.34 1.423 -3.382 -.8813 1.984 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040230-01 COC1=CC=C(C=C1)N2C=NN=C2SCC3=NC=C(O3)C4=CC=CC=C4 -2.42 -1.241 -2.974 -.73 -1.123 .2047 .06277 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040241-01 FC(F)OC1=CC(OC(F)F)=C(C=C1)C(=O)CSC2=NN=C3C=CC=CN23 -.2802 .5546 .3131 1.246 .7544 1.957 -1.338 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040282-01 CC1=CC=C(OCCC(=O)OCC(=O)NC2=CC=C(Cl)C=N2)C=C1 .5468 .8075 1.479 -.5243 -.2418 .3362 -.452 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040335-01 CN1N=NN=C1P(=O)(C2=CC=CC=C2)C3=CC=CC=C3 -.2723 .4584 1.392 .1649 .1257 1.077 -.8523 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040346-01 FC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC=C2)C(=O)NCCCN3CCCC3=O .2651 1.107 2.426 -.2342 -2.182 2.11 -.4247 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040380-01 O=C(COCCOCC(=O)N(C1CCCCC1)C2=CC=CC=N2)N(C3CCCCC3)C4=CC=CC=N4 1.694 -.2453 -1.239 3.635 2.674 -2.644 -.1616 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040388-01 O=C(CSC1=C2C=CC=CC2=CN=N1)N3CCOCC3 3.141 1.378 1.456 -.3486 .9107 3.071 -2.355 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040400-01 CN(C)P1(=NC2=C(C(N)=NN2C)C(=N1)C3=CC=CC=C3)N(C)C 1.36 .5416 -1.479 -.5828 2.501 -1.022 -.1026 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040411-01 O=C(COC(=O)[C@@H]1CCCN1C(=O)C2=CC=CS2)NC3=CC4=C(OCO4)C=C3 1.071 .96 -.06303 3.391 3.524 1.562 -3.139 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040426-01 COC1=CC(=C(NC(=O)C2=CN=CC(Br)=C2)C=C1)S(=O)(=O)N3CCOCC3 2.441 .5728 -.926 .2805 -.005097 -1.336 .2282 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040472-01 CCSC1=NN=C(NC(=O)CN(C)S(=O)(=O)C2=CC=C(F)C=C2)S1 -.1635 -.3998 -1.893 -3.331 -2.192 -2.456 2.081 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040476-01 C(COC1=C2C=CC=CC2=NC=N1)OC3=CC=CC=C3 -1.819 1.621 1.776 1.322 1.344 -.2401 -3.407 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040478-01 BrC1=C(C=CC=C1)C2=NN=C(CN3C(=O)N[C@@H](CC4=CNC5=C4C=CC=C5)C3=O)O2 .8779 1.291 -.6907 .1304 -4.416 -3.701 3.439 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040531-01 C(CSC1=NN=C2SC3=C(C=CC=C3)N12)OC4=CC=CC=C4 -.2729 .9566 2.559 -1.656 -15.01 -49.58 -84.3 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040548-01 N#CCC1=NC(CSC2=NC3=C(O2)C=CC=C3)=CS1 -.1477 -.03736 .621 .7099 1.64 2.422 -2.635 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040555-01 CC1=C(C)C2=C(S1)N=C3N(N=C(NCC4=CC=CO4)C5=C3C=CC=C5)C2=O 3.086 2.238 -1.106 -9.268 -57.69 -88.64 -93.81 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040574-01 O=C1NC2=C(C=CC=C2)C(=O)N1CC3=CC=CO3 1.432 1.414 -.7689 .5719 -1.765 3.174 -1.962 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040597-01 C1=CN(C=N1)C2=CC=C(C=C2)C3=CC=CC=C3 -.6752 -.9319 .9873 -.4795 -6.236 -33.46 -78.65 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040598-01 O=C1NC2=C(C=CC=C2)C13OCCO3 -.4136 .8739 2.058 -.9611 -.7348 1.732 -.799 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040601-01 CCOC1=CC(NC(=O)COC(=O)C2=C(C)OC(C)=C2)=C(OCC)C=C1N3CCOCC3 .7989 1.697 2.986 -.8407 .8155 -.1881 .2937 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040619-01 OC1=CC(O)=C(C=C1)C2=C(C3=CSC=N3)C(=NO2)C(F)(F)F -.9404 -1.561 .08871 -.4639 -.6173 .9944 .6367 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040679-01 CN1C=CC=C1C(=O)NC(=O)COC(=O)C23C[C@H]4C[C@H](CC(C4)(C2)NC(C)=O)C3 .9048 -.3058 -1.188 1.589 2.364 2.362 -1.51 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040699-01 CCN1C(CCC(=O)NC2=NC3=C(CCCC3)S2)=NC4=C1C=CC(=C4)S(=O)(=O)N(C)C .7845 .5017 .1992 2.411 3.162 2.43 -5.732 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040705-01 COC(=O)C1=CC=C(CSC2=NN=NN2C)O1 -1.756 -1.575 -1.267 .6956 .1023 .9187 -2.054 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040711-01 COC1=C(NC(=O)C2=CC=C(NC(=O)C[C@H]3SC(=NC3=O)N4CCCC4)C=C2)C=C(C)C=C1 -1.128 -2.096 .7335 -.4121 -.3002 1.046 -.8941 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040724-01 CCNC(=O)COC1=C(Cl)C=C(Br)C=C1 -2.176 -.05583 -.613 .6285 -.03665 3.211 -2.351 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040751-01 CCN(CC)S(=O)(=O)C1=CC=C(NC(=O)COC2=C(OC)C=CC=C2OC)C=C1 .2721 -1.539 -1.946 -.7994 -.6113 -.7402 -.4122 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040783-01 OC1=C(CN2CCN(CC2)C3=CC=CC=C3)C=C4CCCC4=C1 -.8348 -.9204 3.08 1.302 .2256 -2.677 .5205 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040794-01 CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CSC3=NN=C(O3)C4=CC=CO4 -3.1 -3.515 -1.503 -.8752 -1.752 -1.549 -.3404 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040807-01 CC(=O)NC12C[C@@H]3C[C@H](C1)CC(C3)(C2)C(=O)OCC(=O)NC4=C(Cl)C=C(Cl)C=N4 -3.024 .3802 -.3032 -1.586 -5.443 -1.673 1.53 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040812-01 ClC1=CC=C(NC(=O)COC(=O)CCC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)N=C1 -1.63 -2.372 .3395 -1.208 -.2981 -2.322 1.02 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040854-01 CN(CC(=O)NC1=CC=C(C=C1)C#N)CC2=CC=C(Cl)C=C2 -1.823 -.451 -.06134 -.2826 .685 1.193 -.001455 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040896-01 COC1=CC=C(NC(=O)[C@@H]2CC3=C(CN2C(=O)C4=CC=CC=C4)C=CC=C3)C=N1 -.6132 3.018 .5964 1.65 1.696 2.287 -.9092 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040897-01 COC1=CC=C(OCC(=O)N2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)C=C1 -.5592 1.263 -.2893 2.391 1.024 -1.221 -.03476 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040909-01 CCN(CC(=O)NC1=CC2=C(OCCO2)C=C1)C3=C4C=CC=CC4=NC(=N3)C5=CC=CN=C5 -.7985 .7492 -2.622 -.2854 .8217 -.1133 -.7125 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040916-01 COC(=O)C1=CC(=O)N2C(SC=C2C3=CC=CC=C3)=N1 -.5316 -2.172 -1.1 -.535 .09425 -.5992 .3634 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040939-01 COC1=CC2=C(C=C1)N=C(NC3=NCCC3)S2 -.8434 -.3884 1.353 3.02 -.8394 -18.02 -64.11 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040975-01 CC1=CC2=C(NC(SCC(=O)NC(=O)NCC3=CC=CO3)=N2)C=C1 -1.81 -.7676 .3042 2.379 1.271 2.163 -2.581 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040976-01 OC1=CC(C(=O)OCC(=O)NC(=O)NC2CCCCC2)=C3C=CC=CC3=N1 1.746 .9648 2.015 1.887 1.639 5.185 -4.386 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040988-01 COC1=C(CN2C3=NN=C(SC4=NC=NC5=C4C=CS5)N3C6=C(C=CC=C6)C2=O)C=CC=C1 2.446 .4533 1.815 2.222 -.4369 -.6446 1.159 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID040990-01 CC1=NOC(C)=C1CSCC(=O)OCC(=O)NC2CCCCC2 1.547 .164 -.5459 -1.392 -2.155 -.5652 2.004 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041026-01 CC1=C(CSC2=NN=C(N2N)C3=C(Cl)C=CC(Cl)=C3)C(C)=NO1 -.2839 -1.407 1.295 .5161 -1.051 -1.846 1.307 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041043-01 COC1=C(NC(=O)C2=C(C)C(C(C)=O)=C(C)N2)C=C(C)C=C1 1.88 2.249 2.008 .9355 1.362 -.3811 -1.246 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041050-01 COC1=C(C=C(C)C=C1)C(=O)CCC(=O)NC2=C(C=CC=C2)N3CCOCC3 -.6016 .4203 1.468 1.062 -.322 .5999 -1.162 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041055-01 CC1=C(C=C(C=C1)N2SC3=C(C=CC=C3)C2=O)S(=O)(=O)N4CCCCC4 -2.374 -.09153 .8975 .6891 1.773 3.422 -18.44 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041061-01 OC(=O)C1=CC=CC(=C1)S(=O)(=O)NC2=CC3=C(OCO3)C=C2 1.166 -1.037 .0653 1.958 -1.173 -.02627 -.8349 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041089-01 COCCN1C(C)=CC(C(=O)CSC2=CC=C(NC(C)=O)C=C2)=C1C 1.033 2.772 2.907 2.923 .2123 .7891 -1.155 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041090-01 CC1=CC(C(=O)OCN2N=NC3=C(C=CC=C3)C2=O)=C(C)N1C4=CC=CC=C4 .1548 -.4303 .2361 1.756 4.384 4.733 -3.421 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041110-01 ClC1=CC(Cl)=C(NC(=O)COC(=O)CCCN2C(=O)C3=C(C=CC=C3)C2=O)N=C1 1.281 -2.28 -.9738 .9758 .9658 .01934 -1.411 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041112-01 CCOC(=O)C1=C(NC2=NC(C)=C(S2)C(=O)NC)SC(C)=C1C .06466 -3.035 -.8619 .6063 -1.231 .1901 .1511 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041114-01 CC1=CC(O)=NC(SCC2=NC3=C(S2)C=CC=C3)=N1 -.856 .1137 -.5172 1.696 -1.864 .352 -.3081 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041118-01 CC(C)OC(=O)CSC1=NN=C(N1C2=CC=C(Cl)C=C2)C3=CN=CC=N3 .8258 1.137 -.214 .3743 -1.077 -.1494 -1.191 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041128-01 COC(=O)C1=CC=C(COC(=O)C2=CC=C(C=C2)N3C=NN=N3)O1 7.796 -.02304 .183 -.4581 -.2179 1.425 -1.122 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041145-01 CC1=CC(C(=O)COC(=O)C2=C(C)N(CC3=CC=CC=C3)N=C2C)=C(C)N1C4CC4 .6398 -2.552 2.421 -1.648 .6092 -1.326 .3861 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041151-01 O1C=CC=C1C2=CSC(=N2)C3=CC=CC=N3 1.196 -1.921 -3.519 1.928 -1.787 -16.26 -57.41 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041154-01 COC1=CC(CC(=O)OCC(=O)NC2=C(Cl)C=C(Cl)C=N2)=CC(OC)=C1OC .2832 -.4929 -1.489 .7395 -1.512 -3.355 11.9 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041181-01 CN1C(=O)N(C)C(N)=C(C(=O)CSCC2=C(C)C=CC=C2)C1=O .6905 3.931 2.103 2.667 3.689 -2.14 -.6608 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041196-01 CC1=C(C)C2=C(S1)N=CN=C2SCC#N -.7899 2.93 -.06913 .4776 .0924 -10.61 -2.07 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041202-01 COC1=C(OCC2=C(C)ON=C2C)C=CC(=C1)C(=O)NC3=NC=CS3 -2.57 1.988 -1.049 2.333 -.5629 1.469 -1.978 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041205-01 CN(C1CCCCC1)S(=O)(=O)C2=CC(C(O)=O)=C(Cl)C=C2 -.5169 .8462 -.924 -1.317 1.315 .1856 -.01536 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041209-01 CCNC(=O)CSC1=NC2=C(C=C(OC)C(OC)=C2)C(=O)N1CCC3=CCCCC3 1.301 .1607 .8092 1.3 1.162 1.042 -1.281 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041219-01 FC1=C(OCC2=NN=C(SCC(=O)NC(=O)NCC3=CC=CO3)N2CC=C)C=CC=C1 1.059 -.9859 2.945 .02051 1.355 -.9843 1.88 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041226-01 CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C(=O)NC2=NC3=C(S2)C=C4OCCOC4=C3 2.361 -.8183 -2.083 -.8916 -4.059 -2.326 -25.6 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041248-01 CC1=CC=CC2=C(C)C=C(SCC(=O)NC(=O)NCC3=CC=CO3)N=C12 1.266 -3.483 -.9564 4.018 7.102 16.9 61.44 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041261-01 CCN1C(=O)C2=C(SC(C)=C2C)N=C1SCC(=O)NC3=NOC(C)=C3 -1.667 .4098 -.1942 -.8757 -2.867 .6116 -.3623 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041271-01 CC(=N)C(\C#N)=C(\O)CSC1=NC2=C(N1)C=CC(C)=C2 -.5625 1.248 1.823 .76 2.65 -.7834 -32.6 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041304-01 CCOC(=O)[C@@H]1CCCN(CC(=O)NC2=C(F)C(F)=C(F)C(F)=C2F)C1 -3.33 .1555 .7248 .8913 .5448 -2.995 1.163 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041336-01 CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)NC3=CC4=C(CCC4)C=C3 -1.532 .8036 -1.903 1.711 6.764 32.58 81.05 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041349-01 COC1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)C3=C(C)C(C(C)=O)=C(C)N3 -1.695 5.401 2.527 -.3279 1.846 .04682 -1.674 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041374-01 O=S(=O)(N1CCCC1)C2=CC=C(N=C2)N3CCN(CC3)S(=O)(=O)C4=CC5=C(OCCO5)C=C4 -1.622 .4473 .8515 -2.056 -1.064 -1.632 .2764 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041388-01 CC1=NN(C2=NC(=CC(C(=O)NCC3=CC=CO3)=C12)C4=CC=NC=C4)C5=CC=CC=C5 -.4499 -1.003 4.513 1.837 -5.645 -5.426 -41.92 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041389-01 C[C@H](N(C(=O)CSC1=CC=C(Br)C=C1)C2=CC=CC=N2)C3=CC=CO3 1.34 .6599 1.128 .5071 1.537 .1306 .3222 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041392-01 CC1=NC2=C(C3=C(CCC3)S2)C(NS(=O)(=O)C4=CC=CS4)=N1 .6288 2.945 -.7631 .9329 .5977 2.34 -2.39 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041397-01 CN(C[C@@H]1COC2=C(O1)C=CC=C2)C3=C4C=CC=CC4=NC(=N3)C5=CC=CN=C5 -.8244 3.417 .2442 1.298 3.875 3.301 -3.521 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041424-01 COC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1 -1.614 1.192 -2.908 .6224 -2.365 .317 -.4887 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041425-01 CC1=CC=CC(=C1)C(=O)NC2=CC=C(O)C=C2 -.7101 1.279 -.9688 .04981 1.622 6.313 -3.674 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041444-01 ClC1=CN2C(SCC#N)=NN=C2C(Cl)=C1 -1.153 -.5121 .4495 .4599 -1.937 2.818 -.8882 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041456-01 CC(=O)C1=CC=CC(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)=C1 -.8578 -1.313 .4703 -1.379 -1.002 -2.43 2.129 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041457-01 CN1C(=O)C2=C(SC3=C2CCCC3)N=C1SCC(=O)NC4=NOC(C)=C4 -1.63 -1.443 1.371 -1.779 -.9712 8.709 -4.988 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041503-01 COC1=CC=C(OCC2=NN=C(S[C@@H]3CCOC3=O)N2C4=CC=CC=C4)C=C1 -.3075 .1058 -.9266 -2.359 1.997 2.373 .06081 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041523-01 CCOC1=CC(=CC(Br)=C1OC)C(=O)OCC2=CC=C(O2)C(=O)OC 1.825 -.6525 1.155 1.669 2.982 -.1698 -2.139 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041535-01 CC1=C(CSC2=NN=C(N2C3=CC=CC(Cl)=C3C)C4=CC=NC=C4)C(C)=NO1 .8661 -2.488 .03716 .3564 -.2124 1.379 -.9803 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041548-01 CC1=CC(C(=O)CN2C(=O)CCC2=O)=C(C)N1CC3=CC=CC=C3 -.1255 .1567 .4625 .5007 3.761 4.902 -5.066 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041553-01 COCCCN1[C@H](C(C(=O)C2=CC=CO2)=C(O)C1=O)C3=CC=CC=C3 -.9574 -.4123 -2.971 -1.184 -.1741 2.355 -1.169 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041570-01 O=C(COC(=O)C1=C(OCC2=CC=CC=C2)C=CC=C1)N3CCCC3 1.596 .4535 -.9627 .571 3.833 .8974 -17.29 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041580-01 NC1=C(C#N)C(C2=CC=CO2)=C(O1)C3=CC=CO3 -16.92 -1.073 -1.692 .16 1.176 -2.517 -22.19 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041586-01 CN1C(COC2=CC=C(Cl)C=C2)=NN=C1SCC3=NC=C(O3)C4=CC=CC=C4 -1.879 .4705 -.3008 -1.185 -.4625 .6593 -.2373 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041587-01 FC(F)OC1=CC=C(C=C1)C2=NN=C(O2)SCCCCN3C(=O)C4=C(C=CC=C4)C3=O .5653 2.078 .1517 1.462 .2405 -1.341 .346 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041591-01 BrC1=C(C=CC=C1)C(=O)N2CCN(CC2)C(=O)C3=CC=CC=C3 1.906 1.331 .01983 .9487 -1.154 -1.347 2.815 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041604-01 CC(=O)NC1=C(OCC(=O)C2=C(C)N(CC3=CC=CS3)C(C)=C2)C=CC=C1 2.11 1.884 4.828 5.757 -1.353 1.527 -1.737 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041614-01 C1CCN2C(CC1)=NN=C2C3=CC=CC(NC4=NC=NC5=C4C=CS5)=C3 -3.908 .6056 -.2716 -.6909 1.741 5.092 -11.58 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041623-01 COC1=C(OCC(=O)C2=C(C)N(C3CC3)C(C)=C2)C=CC(=C1)C(C)=O 1.363 1.683 .2291 -1.001 1.351 .1229 -.2496 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041666-01 CN(CC1=CC=CS1)C(=O)CCC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3 -1.288 -.1863 .7147 .007078 .113 .7546 .4208 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041676-01 BrC1=CC=C(C=C1)C2=NN=C3CCC4=C(C=CC=C4)N23 2.881 -.2721 -.4416 .1153 .6878 .1448 -1.653 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041684-01 ClC1=C(SCC(=O)C2=CC=CO2)C=CC=C1 -.2192 .6486 -.1503 -2.602 -4.175 -4.089 4.491 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041687-01 CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)OC2=CC3=C(OCO3)C=C2 -3.312 -.2416 -2.135 -.1762 -1.729 .4013 .1887 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041694-01 OC1=C2C=CC=CC2=C(N=N1)C(=O)N3CCN(CC3)C4=CC=C(F)C=C4 -.4673 .6054 -.2741 .1258 -.8243 -1.842 2.329 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041733-01 CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)C(=O)NC3=NNC=N3 -4.404 -2.042 -2.527 -.7121 1.068 .2797 -.1565 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041742-01 CC1=C(CSC2=C(NS(=O)(=O)C3=CC=C(Cl)C=C3)N=C4C=CC=CC4=N2)C(C)=NO1 -4.283 -.1372 -1.251 -.4804 .3573 -1.163 1.555 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041751-01 CC(C)CCNC(=O)NC(=O)COC(=O)C1=COCCO1 .3986 -.9961 -1.565 1.055 -.1487 -2.03 1.052 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041752-01 CC(C)CN1C(=O)N(C)C(=O)C(C(=O)COC(=O)C2=C3C=CC=CC3=NC(=C2)C4=CC=CO4)=C1N -1.272 -2.908 -.3027 -1.121 .6606 -.9898 -8.303 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041762-01 CC(C)CN1C(=O)N(C)C(=O)C(C(=O)COC(=O)C2=CC=C3C=CC=CC3=N2)=C1N -.1681 .7808 .1989 -1.696 -2.706 -.3426 14.15 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041768-01 C[C@@H]1CCCC[C@H]1NC(=O)CN2C(=O)N[C@](C)(C2=O)C3=CC=C(OC(F)F)C=C3 -.6042 -1.477 .8819 1.29 .1216 -1.034 -.003055 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041803-01 CC(C)CN1C(SCC(=O)C2=CC=C(Cl)S2)=NN=C1C3=CC=CO3 .6226 -2.174 -2.514 .8676 -.4044 1.094 3.68 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041816-01 NC1=CC(N)=NC(SCC(=O)NC2=CC3=C(OCCCO3)C=C2)=N1 1.62 1.108 .742 1.846 2.245 4.664 -4.926 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041819-01 COC1=CC(NS(=O)(=O)C2=C(C)C=C(C)C=C2)=CC(OC)=C1OC -.4919 4.322 2.46 .03353 -2.13 -1.379 .8517 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041831-01 CN(C)C(=O)CSC1=NN=C2SC3=C(C=CC=C3)N12 .9446 .6267 .9429 -.6381 .572 4.022 -.6425 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041878-01 CN1C(C)=CC(C(=O)CSC2=NN=C(N2C3=C(F)C=CC=C3)C4=CC=CN=C4)=C1C -2.658 -6.027 -6.212 -9.029 -5.002 -7.978 9.303 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041890-01 CC1(C)CC2=CC=CC(OCC(=O)NC3=C(C=CC=C3)N4CCOCC4)=C2O1 -1.293 -5.441 -4.742 -5.05 -5.143 -2.022 -1.384 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041893-01 CCN(CC)S(=O)(=O)C1=CC(=CC=C1)C(=O)NCC(=O)OCC(=O)NCC2=CC=CC=C2 2.321 1.266 1.178 .4534 -.1531 -1.056 1.502 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041912-01 CCOC1=C(C=CC=N1)C(=O)OC2=CC3=C(OCO3)C=C2 2.753 1.528 .2551 .8521 2.891 2.015 -3.369 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041918-01 COC1=C(Cl)C=C(NC(=O)CNC2=CC(=CC=C2)C#N)C=C1 1.898 .9837 .1298 .6862 .417 .9377 -1.232 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041943-01 CCCCN1C(=O)N(C)C(=O)C2=C(C=C(N=C12)C3=CC=NC=C3)C(F)(F)F .00674 .06819 .1525 .09584 -.7004 -2.077 1.177 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041954-01 COC1=C(C=CC=C1)C2=NN3C(SC2)=NN=C3C4CCCCC4 .7148 .08409 .7549 -1.086 -1.648 .003027 1.607 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041955-01 ClC1=CC(Cl)=C(C=C1C(=O)OCC2=NN=C(O2)C3=CC=CC=C3)S(=O)(=O)N4CCOCC4 -1.74 .7911 .3265 1.958 .7548 .2096 .2369 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041965-01 CCOC(=O)C1=C(N)N(N=C1)C2=CC=CC(Cl)=C2 -1.151 -.8372 -2.198 -1.999 .07972 2.827 -.5718 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID041968-01 OC1=CC(C(=O)N(CC(=O)NC2=C(C=CC=C2)C(F)(F)F)CC3=CC=CO3)=C4C=CC=CC4=N1 2.184 1.062 1.92 1.37 1.217 -.9592 .4507 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042002-01 O=C(OCN1N=NC2=C(C=CC=C2)C1=O)C3=CC=C4C=CC=CC4=N3 -2.657 -1.221 -.3452 -1.821 -1.87 -2.382 12.42 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042006-01 CCN1C(C)=NC2=C1C=CC(=C2)C(=O)OC(C(F)(F)C(F)F)C(F)(F)C(F)F -1.534 -1.256 1.852 -.3716 -1.64 -9.122 -38.61 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042009-01 CN1N=C(C=CC1=O)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3 -.635 2.23 -.2729 1.003 .04266 .5293 -.07915 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042020-01 COC1=C(C=CC=C1)C2=NN=C(O2)SCC(=O)NC3=C(Cl)C=CC=C3Cl -2.861 2.729 -.1506 .2065 -4.06 3.713 21.17 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042031-01 COCCN1C(SCC2=CSC(=N2)C3=CC=CC=C3)=NC4=C1C=CC=C4 -.04631 3.106 .2399 .7982 1.883 1.131 -.8124 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042032-01 FC1=C(F)C(F)=C(NC(=O)CN2CCCCCC2)C=C1 1.7 3.295 .1241 .6922 2.397 1.441 -.833 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042033-01 CCN(CC)C1=C(C#N)C2=C3C[C@H](OC3=NC(N)=C2C(N)=N1)C4=CC=CC=C4 .6849 .992 -.9888 -.2934 2.057 .5105 -1.632 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042049-01 CC1=CC(=C2SC(N)=NC2=N1)C(F)(F)F -1.024 2.1 3.27 .6578 3.621 4.115 -16.24 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042082-01 CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC2=CC=C(C=C2)C#N 4.736 -.9051 -3.093 1.567 -1.636 2.213 .3374 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042124-01 COC1=C(C=C(C=C1)C(O)=O)S(=O)(=O)NCCCN2CCCC2=O -.2291 .6974 -1.447 .3642 -1.709 -.827 -.7917 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042125-01 O\C(=C(\C#N)C1=CC=CC=N1)C2=CC=CO2 1.323 1.791 -1.14 2.304 2.623 3.174 -22.96 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042141-01 C1=NN=CN1\N=C/C2=CC3=CC=CN=C3C=C2 -.931 1.389 -.9112 4.048 1.478 2.53 -13.21 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042176-01 CC1=NN(CCOC(=O)COC2=CC=CC=C2)C(NC3=CC=CC=C3)=C1 .5814 2.143 1.194 1.728 -1.279 -1.599 1.029 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042187-01 NN1C(SCC(=O)NC2CCCCC2)=NN=C1C3CC3 -.6907 -.5261 .6189 2.322 -1.782 .613 .9106 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042191-01 CC(C)(C)NC(=O)NC(=O)COC1=C(C=CC=C1)C#N 1.138 .1551 1.567 2.425 -1.603 -10.69 -54.54 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042238-01 CC1=CSC(NC(=O)C2=CC(=C(C)C=C2)S(=O)(=O)N3CCCCC3)=N1 1.796 -.04198 .1153 -5.181 -2.116 -.235 4.001 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042247-01 C=CCN1C(=O)C2=C(SC=C2C3CC3)N=C1S[C@@H]4CCOC4=O .3478 -2.125 -.9388 1.805 .04767 1.898 -3.055 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042263-01 O=C(OCN1N=NC2=C(C=CC=C2)C1=O)C3=CC4=C(C=C3)N=CS4 -.008023 -1.631 -1.366 -2.43 -3.916 -2.139 10.49 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042272-01 CC1=C2C=CC=CC2=NC(SCC(=O)NC(=O)NCC3=CC=CO3)=C1 1.853 -1.688 -.1612 4.461 21.19 58.36 98.14 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042322-01 O=C(NC1=NCCS1)C2=CC(=NN2C3=CC=CC=C3)C4=CC=CC=C4 -4.907 .4538 -2.534 -.4524 2.572 1.329 -1.759 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042333-01 CSC1=C(C=CC=N1)C(=O)OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2 -.9043 -2.426 2.913 -1.84 -.7756 -.5339 -.1569 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042342-01 CCCN1C(=O)NC(=O)C([C@@H](N2CCN(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)C(=O)OC)=C1N 3.466 3.388 2.751 3.023 2.964 .8398 -1.107 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042344-01 COC[C@H](C)N1C(C)=CC(C(=O)CSC2=NC(O)=C3C=CC=CC3=N2)=C1C 3.634 2.697 1.962 4.123 1.074 .2847 -1.478 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042349-01 COCCN1C(C)=CC(C(=O)CSC2=NN=CN2C3=CC=CC=C3)=C1C .8595 -.3599 .9971 1.391 3.035 .1742 -29.31 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042366-01 CCCN1C(NC(=O)C2=CC(=C(Cl)C=C2)S(=O)(=O)N3CCCC3)=NC4=C1C=CC=C4 -.3756 .03931 .9215 .3757 3.373 2.476 -3.551 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042373-01 CCC1=C(NC(=O)CN(C)CC2=NC(NC3=C(C)C=CC=C3)=NC(N)=N2)C=CC=C1 1.676 1.149 .3584 -.2353 -.3986 -1.48 1.246 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042417-01 COC1=CC(C(=O)COC(=O)CNC(=O)C2CCCCC2)=C(OC)C=C1 -.4381 2.087 -2.281 -.1957 1.188 1.256 -.4472 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042436-01 CCN1C(=O)N(CC2=CC=CC=C2)C(N)=C(C(=O)CN3CCOCC3)C1=O 1.215 1.134 2.857 -.5633 -1.321 2.615 -2.339 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042455-01 COC(=O)C1=CC=C(CN2C(=O)C3=C(C=CC=C3)N=C2CN4CCOCC4)O1 .6751 2.114 1.191 .6522 1.375 -3.198 1.378 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042457-01 CN([C@@H]1CCS(=O)(=O)C1)C(=O)COC(=O)C2=NN(C(=N2)C3=CC=CC=C3)C4=CC=CC=C4 -.2905 -.9943 -2.051 -4.009 -1.637 4.397 -.1436 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042476-01 CN1C(=O)N(C)C(=O)\C(=C\NC2=CC=C(C)C=N2)C1=O 1.191 1.602 -.4626 1.103 1.367 -.6184 2.095 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042486-01 C[C@@H]1CCC[C@@H](NC(=O)CSC2=NN=NN2C)[C@@H]1C .3887 -.2301 -.5302 -1.108 -.1817 -1.594 3.935 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042511-01 CP(=O)(NC(=O)NC1=CC=CC=C1)OC2=CC=CC=C2 .6206 .2452 .7548 -1.309 .5083 2.042 -.3833 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042524-01 CN1C(=NC2=C1C=CC=C2)[C@H](C#N)C(=O)CC3=C4C=CC=CC4=CC=C3 4.975 3.407 .4042 1.681 .714 2.492 .3118 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042549-01 CC1=C(C=C2C=CC=CC2=N1)C(=O)NCC3=CC=CO3 1.026 .1686 -.481 .1435 .4843 -.4272 -3.403 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042578-01 CN1N=C(C2=C(C)C(=O)C3=C(O2)C=CC(F)=C3)C4=C(C=CC=C4)C1=O -.2299 .8504 -1.714 -1.337 -2.295 -1.942 -.5704 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042586-01 CC1=NN(C(C)=C1C(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4 -2.408 -2.031 1.406 -.4039 1.902 .3348 -3.161 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042628-01 CC1=C(COC(=O)C2=CC3=C(S2)N(N=C3C)C4=CC=C(F)C=C4)C(C)=NO1 -.1282 .3779 .5151 .09692 -4.161 .7352 -1.648 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042649-01 COC1=C(C=CC=C1)N2C=NN=C2SCC(=O)NC3=CC(=NN3C4=CC=CC=C4)C(C)(C)C 2.84 1.06 3.764 1.682 .3838 .1885 -1.916 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042653-01 CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C(=O)OCC2=CC(=O)N3N=C(C)SC3=N2 .6763 -1.695 -.7283 -.5095 1.064 2.54 -1.535 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042694-01 CC1=C(COC2=CC=CC(=C2)C(=O)OCCOC3=CC=C(F)C=C3)C(C)=NO1 .9316 .02496 -1.195 -1.402 -1.378 1.92 -.4115 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042697-01 CC1=CC=C(C=C1)[C@H]2[C@@H]3[C@@H](SC4=C2SC(O)=N4)C(=O)NC3=O -.2337 1.738 -.6646 1.06 1.092 -.8731 -2.025 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042702-01 COC1=C(C=C(C)C=C1)N2N=NN=C2SCC(=O)N3CCC(CC3)C(=O)NC4=NC=CS4 -.6885 1.834 -1.998 -.9244 2.928 -1.527 3.221 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042723-01 CN(C)C(=O)CSC1=NN=C(O1)C2=C3C=CC=CC3=NC(=C2)C4=CC=CS4 .1873 -.4486 .9215 1.815 1.875 -13.08 -5.224 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042731-01 C[C@@H]1CC2=C(C=CC=C2)N1C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=C(Cl)C=C4 .7406 -1.157 .9932 -.8353 2.003 -2.874 -.3402 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042758-01 CS(=O)(=O)N1CCC[C@@H](C1)C(=O)NCCC2=CC=C(Cl)C=C2 -.9695 1.653 -.3817 -2.212 1.188 -.413 .7536 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042782-01 COC1=CC=CC(=C1)C2=NC(CS(=O)CC(=O)N3CCC4(CC3)OCCO4)=C(C)O2 -.4484 -1.269 -.3318 2.734 2.794 2.289 -1.746 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042807-01 COC(=O)C1=CN(NC(=O)[C@H]2CCCO2)C(=O)C3=C1C=CC=C3 3.269 3.486 -.5719 -1.019 -.5594 3.101 -1.611 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042809-01 CC1=NC2=NC=NN2[C@H](C3=C(F)C=CC(Br)=C3)\C1=C(\O)OCC=C .5545 1.5 .1721 -3.804 -.2703 1.786 -1.123 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042811-01 O=C(CSC1=NN=C2SC=C(N12)C3=CC=CC=C3)NCC4=CC=CO4 -.1218 2.24 -.4421 -3.731 .3314 .3646 -.5672 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042833-01 CCCCN(CCCNC(=O)C1CCN(CC1)S(=O)(=O)N2CCOCC2)CC3=CC=CC=C3 -3.693 -2.381 -.8934 -2.542 -.2586 -1.468 1.195 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042856-01 C[C@H]1C[C@@H](C)CN(CCCNC(=O)C2=CC3=C(S[C@H](N4CCCCC4)C(=O)N3)C=C2)C1 -3.281 1.625 -.6832 -.8475 -2.133 .8696 7.102 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042897-01 CCOCCCNC(=O)C1CCN(CC1)S(=O)(=O)C2=C(ON=C2C)\C=C/C3=CC=C(OC)C=C3 1.643 .4598 .3962 .4702 1.728 -.03001 .1302 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042904-01 CC1=C(CS(=O)(=O)CC2=CC=C(O2)C(=O)NCC3=CC=CC=N3)C=CC=C1 -1.677 -2.753 -1.322 -1.367 -1.874 -1.21 1.349 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042922-01 CC1=CC=C(C=C1)N2C=C(N=C2S)C(C)(C)C 1.998 1.016 2.921 1.076 1.758 16.34 38.5 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042924-01 CC1=CC(=CC(C)=C1)N2N=NC(C(=O)NCC3=C(Cl)C=CC=C3)=C2N 3.293 -.08012 2.289 2.346 -.03834 2.552 .2031 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042925-01 COC1=C(OC)C=C(CCNC(=O)C2=C(N)N(N=N2)C3=CC4=C(OCCO4)C=C3)C=C1 1.912 1.889 2.006 4.507 -.503 1.542 -28.3 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042940-01 CC1=CC(N2CCN(CC2)C(=O)C3=C(F)C=CC(=C3)S(=O)(=O)N4CCOCC4)=C(C)C=C1 -.09868 2.373 -1.973 -.9592 -4.603 1.801 2.918 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID042948-01 CCOC1=C(OCC)C=C(CCNC(=O)[C@@H]2CCCN(C2)C(=O)N(C)C)C=C1 1.1 1.29 .8164 -1.807 1.238 .2242 -.4301 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043005-01 FC1=CC=C(C=C1)N2CCN(CC2)[C@H](CNC(=O)C3=CC=CC(Cl)=C3)C4=CC=CN=C4 .3606 -1.199 2.415 -2.92 5.026 1.054 -1.482 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043011-01 FC1=CC=C(CN2C(=CC3=C2C=CS3)C(=O)N4CCC(CC4)C(=O)NCC5=CC=CO5)C=C1 2.307 -.8329 -.3343 1.791 -.5694 -1.49 -.2189 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043042-01 FC1=C(CN2N=NC3=C2N=CN(CC(=O)NCC4=CC=CO4)C3=O)C=CC=C1 -.262 -.8044 -.1259 .02875 .1107 1.584 1.261 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043045-01 CCN1C(=O)C=C(SCC(=O)N2CCN(CC2)C3=CC=CC=N3)C4=C1C=CC=C4 -1.043 .1108 1.698 5.625 8.274 5.355 -6.238 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043055-01 CN1C(=O)C=C(OCC(=O)N2CCCC3=C2C=CC=C3)C4=C1C=CC=C4 -3.498 -.1724 -.355 -.9836 .6355 2.548 18.07 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043058-01 CC(C)OCCCNC(=O)CS(=O)CC1=C(C)OC(=N1)C2=CC=CS2 -1.449 -2.527 .4527 .751 2.592 2.367 -2.981 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043062-01 OC(=O)CC1=CSC2=C1C=CC=C2 -.03126 -.2302 -.374 -1.872 -2.138 -2.513 3.061 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043079-01 CC1=C(C(O)=NC(O)=N1)S(=O)(=O)N2CCC[C@@H](C2)C(=O)NCCC3=CC=C(Cl)C=C3 -3.167 -3.082 -1.96 1.339 2.064 .2019 -2.227 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043206-01 OC1=C(OCC(=O)NC2=CC=C(Cl)C=C2)C=CC=C1 .9659 1.15 -1.832 -1.83 -21.22 -53.36 -79.71 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043207-01 COC1=C(F)C=C(C=C1)C(O)=O .4079 .1267 .4711 1.544 -.811 1.48 -.8729 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043250-01 OC1=C2C=CC=CC2=NC(=C1)C3=CC=CC=C3 4.803 2.277 4.379 3.625 3.667 1.418 -19.31 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043260-01 CCOC1=C(NC(=O)CCN2CCN(CC2)S(=O)(=O)C3=CC=C(OC)C=C3)C=CC=C1 .6442 1.99 1.84 1.639 -.1345 -.2865 .1527 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043269-01 O[C@@H]1C[C@@H]2CC[C@H]1N(CC3=CC=CC=C3)C2=O .1503 -.3669 .2841 -.3245 2.88 -1.998 1.231 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043271-01 COC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)C(O)=O -.9384 .5059 -1.059 -1.661 -1.494 .1664 -.7442 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043284-01 ClC1=C(C=CC=C1)C(=O)NCC=C 2.531 -.756 1.54 -2.388 .977 -.8632 2.092 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043294-01 CC1=CC=C(O1)C2=C(NC3CCCC3)N4C=CC=NC4=N2 1.457 1.239 3.075 1.009 1.263 1.778 -1.935 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043307-01 CC1(C)CC(=O)C(\C=N/CC2=CC3=C(OCO3)C=C2)=C(O)C1 -.4027 -1.305 1.315 1.891 2.036 .2027 2.579 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043335-01 CC1=NCCN1S(=O)(=O)C2=C(Cl)C=CC(Cl)=C2 -.04366 -1.042 -.893 -.6164 -3.8 -3.828 7.138 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043466-01 CCOC(=O)N1CCN(CC1)C(=O)CCC2=NC3=C(C4=C(CCCC4)S3)C(O)=N2 -.2677 2.93 -.07814 2.441 -.8518 -1.662 1.277 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043472-01 CC(=O)C(=N\O)\C(=O)NC1=CC=CC=C1 -.6571 -.9041 -1.62 .1772 .911 1.865 -1.932 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043475-01 O=C(CCCN1C(=O)NC2=C(SC=C2)C1=O)NCC3=CC=CS3 -.541 2.218 .4766 .6455 2.142 4.175 -3.72 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043476-01 CCOC(=O)C1CCN(CC1)C(=O)CCN2C(=O)NC3=C(SC=C3)C2=O -.2819 -3.492 .3528 -.01012 .9974 1.74 -.005789 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043517-01 CC1=CC=CC(CC2=C(C)N3N=C(SCC(=O)NCC4=CC=CO4)N=C3N=C2C)=C1 3.478 2.168 1.838 5.314 5.539 .6959 .1467 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043522-01 COC1=CC=C(C=C1)C2=NC(=NC(=C2)C(F)(F)F)N3CCCCCC3 2.081 .7562 1.025 1.646 -1.788 -4.779 3.129 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043549-01 CC1=CC(NC(=O)CCN2C(=O)C3=C(C=CC=C3)C2=O)=NO1 .7023 -.2205 .6345 -.1535 -1.201 -.8201 .6331 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043573-01 CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)[C@]12C(=O)NC3=C2C=CC=C3 2.056 .4855 .5257 1.475 1.137 .7668 -1.956 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043575-01 CN1N=C(OCC2=CC=CC=C2)C=CC1=O -.1053 .1658 .8928 -.4478 .6464 1.564 -2.228 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043592-01 CCCC(=O)N[C@](NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2)(C(=O)OCC)C(F)(F)F -.8481 1.334 .6487 1.585 2.106 -.1271 -.3542 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043593-01 CCOC(=O)[C@](NC(C)=O)(NC1=CC=C(C=C1)S(=O)(=O)NC2=CC(C)=NC(C)=N2)C(F)(F)F .4054 -.1436 .41 2.182 1.086 .2942 -.4271 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043598-01 CCOC(=O)[C@](NC(=O)N1CCCCC1)(C2=CC=CC=C2)C(F)(F)F .0223 -1.036 1.105 1.26 1.887 1.362 -1.154 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043612-01 CC(C)CCNC(=O)CCN1N=C(C=CC1=O)C2=CC=CC=C2 3.531 -5.007 .1456 -1.412 4.798 2.933 -2.395 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043654-01 COC(=O)C1=C(C)NC(=O)[C@@]1(NC(=O)C2=CC=CN=C2)C(F)(F)F 2.805 -1.141 -.3709 1.627 1.001 .06979 .1243 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043665-01 CC1=NC2=C(N=NN2CC3=CC=CC=C3)C(=O)N1C4=CC=CC=C4 -.6284 -1.27 -.582 -.1826 .2297 -.609 -.343 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043696-01 O=C(N1CCN(CC2=CC=CC=C2)CC1)C3=COC(=O)C4=C3C=CC=C4 3.476 -2.76 .5636 -.6442 -.3167 -2.93 6.278 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043709-01 COC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC(=O)NC3=CC(Cl)=C(OC)C=C3)CC2 .4761 .5823 2.056 1.454 .3522 -.904 .165 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043760-01 CCN(C(=O)C1=CN(C)C(=O)C2=C1C=C(OC)C(OC)=C2)C3=C(C)C=CC(C)=C3 -2.721 1.178 1.925 -.4834 -2.576 .4257 .6826 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043782-01 COC1=CC2=C(C=C1OC)C(=O)N(C)[C@H]([C@@H]2C(O)=O)C3=CC=CC(Cl)=C3 .8267 .6332 1.304 -1.187 .2505 -.647 -.7521 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043798-01 ClC1=CC(=CC=C1)N2CCN(CCNC(=O)CCNC(=O)CN3C=CC4=C(C=CC=C4)C3=O)CC2 -1.552 -2.337 -1.384 .9148 -1.357 .008101 1.118 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043818-01 CC1=CC2=C(C=CC=C2)C(=O)N1CC(=O)NC3=CC4=C(OCCO4)C=C3 .7534 -1.679 -.8531 -1.958 .5605 -.6461 1.41 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043823-01 CC1=CC2=C(C=CC=C2)C(=O)N1CC(=O)NC3=CC4=C(OCO4)C=C3 1.387 -.9486 .3228 1.128 .79 .6252 -.7652 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043835-01 CC1=CC(NC(=O)CCCS(=O)(=O)C2=NC(=CC(=N2)C(F)(F)F)C3=CC=CS3)=NO1 2.098 4.667 2.325 1.85 .1159 -20.23 -28.94 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043837-01 CCCN1[C@@H](C(=O)NC2CCCCC2)[C@]34O[C@@H](C=C3)[C@H]([C@@H]4C1=O)C(=O)NC5=CC(OC)=CC=C5 1.909 1.669 .6876 -2.837 1.161 -2.189 .6827 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043839-01 COC1=CC=CC(NC(=O)[C@@H]2[C@H]3O[C@@]4(C=C3)[C@H]2C(=O)N(C5CC5)[C@H]4C(=O)N[C@@H]6CCCC[C@H]6C)=C1 .1439 .9854 -1.593 -1.062 -2.54 -1.674 2.578 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043843-01 CN1C2=C(C=CC=C2)C(CC(=O)NC3=C(F)C=CC=C3)=C1C(O)=O 1.134 -1.439 .6839 -1.825 .335 13.77 50.28 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043878-01 COC1=CC=CC(C(=O)NC2=C3CS(=O)CC3=NN2C4=C(C)C=CC=C4)=C1OC 1.969 -1.23 -1.985 1.452 -1.44 -1.263 2.036 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043883-01 CC(C)OC1=CC=C(C=C1)C(=O)NC2=C3CS(=O)CC3=NN2C4=CC=C(C)C=C4 1.152 -1.756 -.2852 .1028 -.4047 -1.238 1.087 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043895-01 COCCN1C(=S)SC(C(O)=O)=C1C .2392 1.037 -.9837 1.303 -1.485 -2.844 .4019 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043897-01 CC[C@@H]1CCCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NN=C(O3)C4=CC=CS4 .3508 .9573 -.334 1.411 -.4094 -.3156 -.04269 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043900-01 CCC1=NN=C(NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(CCOC)CCOC)O1 1.569 .2624 .5246 1.948 -1.175 -1.131 .7216 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043914-01 CC1=NN=C(NC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3)O1 -.5366 -1.652 .2917 -.0944 1.021 -.3876 .5706 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043916-01 CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NN=C(C)O3 .1698 -1.522 -.2704 -1.264 -.8199 -3.022 1.434 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043923-01 CCC1=CC=C(NC(=O)CCN2C(=O)C3=C(N=CC=C3)C2=O)C=C1 -1.089 .031 -.7241 2.344 3.398 1.617 -2.689 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043947-01 COC1=C(NS(=O)(=O)C2=CC(OC)=C(OC)C=C2)C=CC=C1 -.2032 .8762 .3503 -1.672 -2.027 -1.304 2.629 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043958-01 CCN1CCN(CC1)C2=C3C=CC=CC3=C(C=N2)C(=O)NC4=CC(Cl)=C(OC)C=C4OC 1.429 -.7417 .9145 1.72 3.481 .9701 -3.282 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043963-01 C[C@@H]1CCCN(C1)[C@H](C(=O)NC2=CC3=C(OCCO3)C=C2)C4=CC=CC=C4 -.884 -3.484 -1.669 -1.017 -2.666 -4.155 5.008 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043976-01 CC(=O)NCC(=O)N[C@H](C(=O)NC1=CC2=C(OCCO2)C=C1)C3=CC=CC=C3 .6578 4.48 2.357 .003499 1.124 -.9156 .7081 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID043990-01 COC1=CC=CC(=C1)C2=NN=C(SCC(=O)C3=CC=CS3)N2CC=C .3786 -.6928 -.4637 .8239 -1.616 -1.17 1.395 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044015-01 CN1N(C(=O)C(NC2=C(Cl)C(=O)N(C2=O)C3=CC=C(C)C=C3)=C1C)C4=CC=CC=C4 1.598 2.101 1.045 2.75 .6761 1.494 -.4353 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044052-01 COCC1=C(N=NN1C2=NON=C2N)C(N)=O -.4109 1.049 -2.727 -.5942 1.356 .3051 -1.077 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044066-01 BrC1=C(C=C2OCOC2=C1)[C@@H]3CC(=O)NC4=C3C(=O)CCC4 -.849 .4746 -1.106 -3.384 -3.074 -3.083 2.934 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044071-01 C[C@]12C[C@H](NC(=O)N1CC3=CC=CC=C3)C4=C(O2)C=CC(Cl)=C4 1.713 2.695 1.534 2.311 -1.046 -.9037 -2.722 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044177-01 COC1=C(OC(C)=O)C=CC(=C1)C(O)=O 1.414 5.672 2.182 2.372 1.149 2.176 -4.862 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044184-01 CC1=NC(O)=C(C#N)C(C)=C1Br -3.307 1.069 -2.111 -1.64 -1.035 -.5891 2.906 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044214-01 OC1=C(O)C=C(C=C1)C(=O)CSC2=NC(O)=C3C=CC=CC3=N2 .3407 .5288 1.279 1.863 3.958 .2448 -4.465 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044217-01 CSC1=C(CC(=O)NCCO)N(C)C2=C1C=CC=C2 2.94 -.7277 .5147 3.049 .914 3.519 -1.694 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044223-01 CC1(C)CC2=C(C=CC=C2)[C@H]3C[C@@H](O)C(=O)N13 1.89 1.154 .3245 1.907 1.918 4.643 4.039 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044242-01 CN1CCN(CC1)C2=NN3C(=O)C4=C(C=CC(C)=C4)N=C3C=C2 .9872 -1.165 .07486 .135 -1.165 -21.5 -44.62 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044248-01 O=C(NCC1=CC=CO1)NC2=CC=CS2 -.6344 -1.634 1.179 -.4551 1.816 -.5228 -.4345 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044261-01 CCCCN(C)CC1=C(O)C2=CC(Cl)=CC=C2N=C1C .6705 .2932 .6861 -.4986 1.145 1.355 -.4739 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044282-01 CC1=C([C@@H](NC(=O)N1)C2=CN(N=C2C3=CC=CS3)C4=CC=CC=C4)C(=O)OCC=C -.3546 -.7863 -.1179 4.305 -1.768 1.059 -1.405 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044287-01 COC1=CC=CC(CC(=O)NC[C@H]2COC3=C(O2)C=CC=C3)=C1OC -.6658 -2.157 -.3322 .6905 .5084 -1.946 1.838 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044295-01 ON1C(=O)C2=CC=CC3=C(Cl)C=CC(C1=O)=C23 .4284 .004064 4.573 19.69 56.27 109.5 146.4 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044300-01 CC1=C(N2C=CSC2=N1)C3=CSC(NCC4=CC=CC=C4)=N3 -1.392 -.2655 -.8997 2 3.196 3.459 -3.661 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044321-01 COC1=C(OC)C=C(C=C1)[C@H]2[C@@H](C(=O)NC3=CC=CC(C)=N3)C4=C(C=CC=C4)C(=O)N2C .5953 3.8 4.129 1.435 .4523 .4272 2.914 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044324-01 COC1=C(OC)C=C(C=C1)[C@H]2[C@@H](C(=O)NC(C)C)C3=C(C=CC=C3)C(=O)N2C 3.143 1.7 3.772 6.372 2.954 2.798 -2.91 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044365-01 COC1=CC=C(NC2=NC(O)=C(CC3=C(Cl)C=CC=C3)N=N2)C=C1 .1854 -4.855 -1.647 -1.103 2.51 .08394 .2226 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044367-01 OC1=C(CC2=C(Cl)C=CC=C2)N=NC(NCC3=CC=CO3)=N1 .8898 1.068 1.587 -1.188 1.232 1.548 -1.452 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044397-01 COC1=CC(OC)=C(NC(=O)CNS(=O)(=O)C2=CC=CC3=NON=C23)C=C1 .3851 .7379 -.8883 3.681 -3.313 -2.236 1.406 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044399-01 CC1=CC=CC2=C1N=C(NC(=O)CCNS(=O)(=O)C3=CC=CC4=NON=C34)S2 1.281 -1.315 -.1291 .9507 -1.881 -1.83 5.019 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044409-01 CC1=CC=C(CNC(=O)CCCNS(=O)(=O)C2=CC=CC3=NON=C23)C=C1 -.2771 1.117 .7482 .2031 -1.425 -1.331 7.448 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044415-01 O=C(CCNS(=O)(=O)C1=CC=CC2=NSN=C12)NC3=CC4=C(OCCO4)C=C3 4.852 4.312 3.764 2.842 4.894 20.77 48.51 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044430-01 FC1=CC=C(C=C1)N2CCN(CC2)C(=O)CCS(=O)(=O)C3=CC=CS3 1.904 2.589 1.156 .743 1.063 1.536 -1.139 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044462-01 COC1=CC2=C(C=C1OC)C(=O)N(C)[C@H]([C@H]2C(=O)NC[C@H]3CCCO3)C4=CC(OC)=C(OC)C=C4 -1.244 -3.61 .6452 .4725 .8034 -.5751 .9275 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044504-01 CCC(=O)N1CCC2=CC(Br)=CC(=C12)S(=O)(=O)N3CCN(CC3)C(=O)C4=CC=CO4 1.217 .5717 -.3512 .2607 .3835 -.4607 -.968 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044525-01 NC(=O)C1CCN(CC1)C(=O)[C@@H]2[C@@H]3[N@](CCC4=C3C=CC=C4)C(=O)C5=C2C=CC=C5 1.346 -1.073 .4438 2.317 .5261 .8489 .8543 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044526-01 O=C([C@@H]1[C@@H]2[N@](CCC3=C2C=CC=C3)C(=O)C4=C1C=CC=C4)N5CCC6(CC5)OCCO6 -.2451 .5294 -3.042 4.308 -.5909 -.7569 1.048 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044553-01 COC(=O)CSC1=NN=C(CNC(=O)CC2=CC=CC=C2)N1C3=C(OC)C=CC=C3 1.785 -1.144 -.4663 -1.36 .4471 .4183 -.2236 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044568-01 CCOC1=CC(=CC(OCC)=C1OCC)C(=O)NCC2=NN=C(SCC(=O)OC)N2C -2.364 -1.778 .9176 1.79 3.146 -1.568 .7723 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044569-01 CC1=C(CN2CCC(CC2)C(=O)NCC3=CC=CN=C3)N=C(O1)C4=C(F)C=CC=C4 2.034 -.1714 .7301 .7588 2.582 -.008325 -.5911 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044570-01 FC1=CC=C(CN2C(=O)NC(=CC2=O)N3CCN(CC4=CC=CC=C4)CC3)C=C1 -.5282 -.134 .424 1.385 1.879 1.019 -1.93 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044599-01 CC[C@H](C)NC(=O)[C@]1(C)CCC(=O)N1CCC2=CC(OC)=C(OC)C=C2 -.04398 -1.262 -.3666 .8073 -2.082 .4089 1.289 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044636-01 CCOC1=CC=C(C=C1)N2C=CN=C2SCC(=O)NCC3=CC4=C(OCO4)C=C3 -1.732 -2.262 -.4018 -1.56 -3.728 -2.7 1.674 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044664-01 CN(CC(=O)NCC1=CC2=C(OCO2)C=C1)S(=O)(=O)C3=CC=C(Br)S3 1.673 -1.665 -2.06 -.5985 -4.59 -1.17 15.15 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044670-01 CSCC[C@@H](NC(=O)C1CCC(C)CC1)C(O)=O .2633 -1.735 -1.094 .1715 .155 -1.676 2.007 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044688-01 COC1=CC(\C=C2\SC3=NC(=NN3C2=O)C4=CC=CS4)=C(OC)C=C1 -.5517 .8382 -2.224 .6843 -.3411 -.4757 .3421 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044722-01 CC1=CC=C(C=C1)S(=O)(=O)NCCNC(=O)CN2CCCC2 1.498 -.2257 2.09 -.7335 1.062 .6037 -.125 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044734-01 CCN1C(S)=NN=C1CC(C)C -.3885 -4.336 -.4389 -1.206 -.3322 -.2241 1.309 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044744-01 O=C(NC1=CC=CC=C1)C2=C(C[C@@H](CC2=O)C3=CC=CO3)NC4=CC=CC=C4 -.9288 .6583 -.6049 2.328 -.3219 .5495 .2972 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044749-01 CC1=C(C#N)C2=NC3=C(C=CC=C3)N2C4=C1CCN4CC5=CC=CN=C5 1.95 .4081 .8984 1.437 -1.03 -.6932 -.9111 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044772-01 CCC1=NNC(SCC(=O)NC2=NOC(C)=C2)=N1 .3375 .9594 1.58 .8885 -1.809 -.9408 .6932 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044780-01 CC1=C(C)C2=CC3=C(OC(=O)C4=C3CCC4)C=C2O1 .8139 -.8602 .9548 1.113 -1.215 -1.089 -.8483 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044781-01 COC(=O)C1=C(C)N(C2=C1C=C(O)C=C2)C3=CC=CC=C3 .8393 2.547 .9181 3.337 1.502 .4493 -1.803 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044791-01 CCOC(=O)C1=CC=C(NC(=O)CN2N=NC(=N2)C3=CC=CC=C3)C=C1 -1.765 .2076 -1.024 3.647 .4215 -1.417 .4379 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044817-01 COC1=C(C=CC=C1)N2CCN(CC2)C(=O)C3=NOC(=C3)C4=CC=CS4 2.892 -2.416 .702 -.2239 -1.794 -5.16 3.491 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044837-01 CC1=C(C(=O)NC2=C(O)N3N=CN=C3N=C2C)C(=NO1)C4=C(Cl)C=CC=C4 1.817 .9 1.069 -.3013 .4332 -1.188 .1585 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044861-01 FC1=CC=CC(CN2C=C(C3=C2C=CC=C3)S(=O)(=O)CC(=O)N4CCCCC4)=C1 -.4699 -1.957 -.108 -.4645 .4355 -1.921 1.406 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044863-01 COCCN1C(=O)NC2=C(C=CC(=C2)C(=O)NCC3=CC=CN=C3)C1=O -1.966 -.4421 .0522 1.932 1.339 1.009 -.1691 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044867-01 COC1=CC2=C(C=C1OC)C(=O)N(CCC(=O)NC3CCN(CC4=CC=CC=C4)CC3)C(=O)N2 -1.467 -1.116 -.6062 .5449 -.2561 -1.75 1.635 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044878-01 COC1=CC2=C(C=C1OC)C(=O)N(CCC(=O)N3CCC4=C(C3)C=CC=C4)C(=O)N2 3.266 .6517 -.2673 -.9069 .5158 -3.204 1.356 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044892-01 CC[C@H](C)NC(=O)[C@H]1CCC(=O)N([C@H]1C2=CC=C(OC)C=C2)C3=CC(OC)=C(OC)C(OC)=C3 -1.082 .02237 1.573 .1107 -3.321 -.5801 1.454 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044905-01 OC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N3CCN(CC3)C4=C(F)C=CC=C4 -2.631 -.1265 .5669 1.869 .1791 -1.257 .9874 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044918-01 CN1C=C(C2=C1C=CC=C2)S(=O)(=O)CC(=O)NC3=CC4=C(OCCO4)C=C3 2.003 -.4459 1.138 1.625 -5.162 -3.912 4.482 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044929-01 COC1=C(OC)C=C(C=C1)C(=O)N(CN2CCCC2=O)C3=NC=CS3 2.333 -.6719 -1.515 -1.475 3.249 3.999 -5.626 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044934-01 O=C(N1CCN(CC1)C2=NC3=C(C=CC=C3)C(=O)N2C4=CC=CC=C4)C5=CC=CO5 .7092 -.8161 -1.834 -3.967 .3773 -.4484 .2228 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044936-01 FC1=CC=CC2=C1N=C(NC3=NN=C(O3)C4=CC=CC=C4)S2 -2.919 -4.52 -4.597 .1905 1.047 -27.37 -55.32 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044957-01 CN(C)\C=C/C1=C(C(C)=NO1)S(=O)(=O)N(C)CC(=O)N2CCC3=C2C=CC=C3 .948 -.1626 .7571 .06589 -.6185 -.4124 .05376 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044970-01 COC1=CC(NC(=O)CSCC2=C(N3C=CC=C3)N(N=C2)C4=CC=CC=C4)=C(OC)C=C1 3.533 -2.01 -1.478 -2.377 -.3925 -1.196 1.12 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044973-01 CN1C(=CC2=C(O)N=C3C=CC=CC3=C12)C(=O)N4CCN(CC4)C5=CC=C(Cl)C=C5 1.103 1.06 .9587 -.1913 2.5 -4.864 -5.505 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044980-01 O=C(CSCC1=C(N2C=CC=C2)N(N=C1)C3=CC=CC=C3)NCC4=CC=CS4 -.01289 -1.369 -1.563 -1.293 -1.115 -.6687 .6613 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID044982-01 COC(=O)NC[C@@H](N1CCN(CC1)C2=C(OC)C=CC=C2)C3=CC=CN=C3 1.649 2.257 -2.144 -3.189 -2.893 -.2879 1.038 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045045-01 CC(=O)[C@H]1[C@@H](NC(=O)N[C@]1(O)C(F)(F)F)C2=CC=CC(F)=C2 2.23 .8988 .5219 1.145 -1.181 -1.772 3.93 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045062-01 OC(=O)[C@@H]1[C@H]2C[C@H](C=C2)[C@H]1C(=O)NCC3=COC=C3 -1.593 -1.485 .06269 1.571 -1.019 -.2845 .093 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045070-01 CC[C@H](SC1=NC(=O)C=C(N)N1C2=CC=CC=C2)C(=O)NC3=CC=C(Cl)C=N3 -1.134 -2.036 -1.654 -1.436 -1.174 -1.066 .5921 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045074-01 CC1=NN=C2OC(O)=C(C)C(C)=C12 -1.017 -1.311 -1.001 -1.651 2.097 1.617 -6.945 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045084-01 CCN(CC)S(=O)(=O)CCP(O)(=O)CN1CCCCC1 -.08651 -1.731 -.253 1.067 -.9317 .4051 .7483 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045112-01 CC(C)C1=CC(CN2CCN(CC2)S(=O)(=O)C3=CC=C(C)C=C3)=C(O)C=C1 -.03363 -3.744 -.2785 -2.249 -7.065 2.985 2.748 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045120-01 CC(C)OC(=O)C1=NC(=CC=C1)C(=O)NC2=CC=C(NC(C)=O)C=C2 -2.732 .02073 -1.702 -2.435 5.967 5.599 -9.723 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045142-01 OC(=O)CSCNC(=O)CC12CC3CC(CC(C3)C1)C2 -.1764 .3852 2.246 .8034 2.174 3.209 .765 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045158-01 [O-]\[N+](=C/C1=CC=C(F)C=C1)C2=CC=CC=C2 -1.661 -1.136 -.8088 4.012 5.164 6.788 -6.846 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045196-01 COC1=CC2=C(NC=C2CC\N=C3\SCC(=O)N3C)C=C1 -2.324 -2.634 .144 -.2275 .5385 2.448 -4.36 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045223-01 COC(=O)N1C=CC(=N1)C(=O)NC2=C(F)C=CC=C2 -1.463 1.357 1.019 1.105 3.869 .351 -.7186 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045230-01 COC1=CC(=CC(OC)=C1OC)C2=NNC(N)=N2 1.234 -.8466 -1.139 -1.061 2.938 2.16 -2.35 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045242-01 COC1=CC=C(CC2=NN(CC(O)=O)N=N2)C=C1 -1.959 -.3101 1.723 .7364 1.355 -.2827 -.1443 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045264-01 CC1=CC=CC(NCC2=C(O)C=CC=C2)=C1C -3.415 -2.713 .5581 .8682 4.521 -2.894 .2702 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045272-01 CCNC1=NC(OC2=NN(C)C(=O)C=C2)=NC(=N1)N3CCOCC3 2.005 -5.83 2.235 .6302 3.119 2.7 -1.596 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045289-01 CCCC[C@H](CCC(=O)NC1=C(C=CC=C1)C(=O)OCC)C(O)=O 2.838 1.534 3.793 3.895 2.143 -.2533 -5.845 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045335-01 CC1=CC=C(O1)\C=C2\SC3=NC(=NN3C2=O)C4=CC=CO4 1.294 -.1157 1.937 3.639 -.9282 -4.56 -3.523 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045376-01 COC(=O)C1=CC=C(NC(=O)CN2N=C(SC)N(N)C2=S)C=C1 -1.558 2.409 -.9234 1.921 -2.089 3.28 -1.111 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045393-01 CC1=CC=CC(C)=C1NC(=O)C2(CCCCC2)N(CC3=CC=CO3)C(=O)C[C@H]4NC(=O)NC4=O .3877 3.002 -1.081 -.8513 2.774 -1.531 -1.487 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045407-01 CC[C@](C)(N(CC1=CC=CO1)C(=O)CNC(=O)C2=CC=CC=C2)C(=O)NC3CCCCC3 2.248 2.076 .1531 -.1207 .4178 -.8244 1.288 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045410-01 CC[C@](C)(NC(=O)CNC(C)=O)C(=O)NC1CCCCC1 .2185 2.718 -2.037 -.3925 -.6781 -2.56 -2.565 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045417-01 CCOCCCNC(=O)[C@H](N1CCN(CC1)C(=O)C2=CC=CO2)C3=CC=C(Cl)C=C3 -1.535 3.789 .3729 -2.071 -2.309 -.144 .1385 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045466-01 COC1=CC=C(C=C1)[C@H]2[C@@H](C(=O)NC3=CC=CC(C)=N3)C4=C(C=CC=C4)C(=O)N2C -2.826 .5816 -.9959 -.06462 .6035 1.796 23.23 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045475-01 C[C@@H]1CC2=CC(Br)=CC(=C2N1C(C)=O)S(=O)(=O)NCC3=CC=CN=C3 1.84 1.472 .6621 3.603 1.005 -.3981 -.7747 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045497-01 CC[C@H](C)O\C(O)=C1/[C@@H](C2=CC=C(C=C2)N(C)C)C3=C(C[C@@H](C)[C@@H](C(=O)OC)C3=O)N=C1C 2.334 .3714 -1.899 .3048 -.1501 -.8901 .5392 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045519-01 CCOC1=CC=C(C=C1)N2C(=O)C3=C(CCS3)N=C2SC 1.869 1.092 -.119 -.6705 -2.286 1.116 1.408 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045545-01 COC(=O)[C@H](C)SC1=NC2=C3C=CC=CC3=NC2=C(O)N1C .2451 1.285 -.004417 .8917 2.507 -5.228 -8.705 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045587-01 CC1=C(OC2=C1C=C(C=C2)S(=O)(=O)N3CCOCC3)C(=O)NCC4=CC=CS4 3.41 -.2427 -1.968 .02623 -.3471 1.165 -.417 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045603-01 CCOC1=C(OC)C=C(C=C1)[C@H]2CC3=C(C(C)=C(N3)C(=O)OC)C(=O)C2 -.08174 .5289 1.136 .279 1.314 -.9398 -2.101 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045606-01 COC(=O)[C@@H](CCSC)NC(=O)CNC(=O)C1CCCCC1 -2.33 -.4092 -.1406 -1.706 -.9385 .5275 -.06247 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045608-01 COC1=CC=C(NC(=O)CCS(=O)(=O)C2=CC=C(OC)C=C2)C=C1 -2.304 -.4362 -.8014 -2.725 -2.219 5.252 -5.246 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045616-01 CCOC(=O)CNC(=O)[C@@H](NC(=O)C1CCC(C)CC1)[C@@H](C)CC .6853 -.3388 3.036 1.34 -.5843 -2.93 -.7767 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045619-01 NC1=C2C(=NN1)N=C(N=C2C3=CC=CC=C3)N4CCCC4 -.1794 -2.155 1.075 -.9262 3.35 3.54 -24.1 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045657-01 CCN1C=C(C(=O)NCCCOC)C2=C(C=C(OC)C(OC)=C2)C1=O .4267 -1.441 -1.071 -.4469 -.05493 1.032 -1.772 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045679-01 C1COC2=C(O1)C=CC(NC3=C(N=C4C=NC=CN34)C5=CC=CC=C5)=C2 -.6196 -1.327 -.5133 .2879 1.693 1.333 -1.735 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045680-01 OC1=C(C=C(Br)C=C1)C2=C(NC3CCCC3)N4C=CN=CC4=N2 2.43 -.8101 .8673 -.7918 .08364 -2.128 1.123 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045707-01 CCCN1C(=NC2=C1C=CC=C2)[C@H](C)NC(=O)C3=CC=CC=C3 3.086 -2.049 -1.111 .7062 1.517 1.338 -1.524 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045728-01 CCCC(=O)NCCC1=NC2=C(C=CC=C2)N1CC(C)=C .7856 .4092 -1.094 .5892 -.9826 -.7448 .4587 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045773-01 CC1=CC=C(NC(=O)NC(=O)N(C2=CC=CC=C2)S(C)(=O)=O)C=C1 -2.76 -1.311 2.303 -3.159 .2744 -.3792 .6271 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045778-01 COC1=C(OCC=C)C=CC(\C=N/N2C=NC=N2)=C1 .6627 -.5887 1.19 .3514 2.036 2.457 -12.31 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045779-01 CC1=C\C(=C/C2=CC3=C(OCO3)C=C2)C(=O)S1 -1.317 .2293 1.537 -.6192 .4679 3.178 -4.776 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045904-01 ClC1=CC(=CC=C1)N2CCN(CCNC(=O)C3=CC=CN4C(=O)C5=C(C=CC=C5)N=C34)CC2 -.08967 1.595 1.324 2.212 .6658 -1.343 -.5468 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045915-01 OC1=C2C=C3OCCOC3=CC2=NC=C1C(=O)C4=CC=CC=C4 1.852 .9173 1.292 .5741 4.05 4.853 -6.898 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045927-01 CCOC(=O)C1=CN(CC(=O)NC2=CC3=C(OCCO3)C=C2)N=N1 -.2355 -.36 -.5528 -.3001 -2.026 .09009 1.285 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045929-01 COC(=O)C1=CC2=C(C=C1)C(=O)SC(=N2)N3CCC(CC3)C(N)=O 2.215 1.258 -.1384 1.06 .3817 -4.997 4.428 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045957-01 CC1=NC2=NC3=C(C=CC=C3)N2[C@@H](C4=CC=NC=C4)\C1=C(/O)OCC=C -.5643 .3373 1.814 -2.995 -.551 4.588 -.5807 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID045996-01 C[C@@H]1OC2=C(C=C(C)C=C2)N(CCC(=O)NC3CC3)C1=O -3.146 -2.055 -1.617 -1.998 -.0742 1.507 .04199 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046002-01 CCCCCCNS(=O)(=O)C1=CC(OC)=C(OC)C=C1 -1.176 .8918 .3232 -2.266 .8944 .7982 2.311 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046003-01 COC1=C(OC)C=C(C=C1)S(=O)(=O)NC2=CC3=C(OCO3)C=C2 -.2617 -.3437 -.557 -1.974 1.629 2.054 -.05401 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046047-01 O=C(NCN1C(=O)[C@H]2[C@H]3C[C@H](C=C3)[C@@H]2C1=O)NC4=CC=CC=N4 1.269 -.04234 -1.183 -2.047 .5027 .7529 2.951 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046056-01 C[C@H](NC(=O)NC1=C(C)N(C)N(C1=O)C2=CC=CC=C2)N3C(=O)[C@H]4[C@H]5C[C@H](C=C5)[C@@H]4C3=O -1.444 .608 -.4967 -1.277 1.02 -.09884 1.043 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046067-01 CCOC(=O)NC1=C(CN2CCOCC2)C(=O)C3=C(O1)C=CC=C3 -2.526 -.8579 -1.583 3.135 -.3662 3.914 -.8227 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046082-01 C(CCSC1=NNC=N1)CSC2=NNC=N2 .682 3.864 .03891 2.441 1.531 4.835 -.5017 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046090-01 CCCC(=O)N1CC2(C)CN(CC(CCC)(C1)C2=O)C(=O)CCC -.0021 -2.315 -.2454 -.8189 -1.099 -.6158 -1.337 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046118-01 COC1=CC=C(NC(=O)[C@@H]2[C@@H]3C[C@](C)(NC2=O)OC4=CC=CC=C34)C=C1 -2.774 -1.703 -.323 -.3716 -1.709 -.08392 -.8065 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046126-01 CC1=CC(=C(C)S1)S(=O)(=O)NC2CCCCC2 -2.864 -1.074 -2.18 -1.154 -3.864 -1.385 2.392 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046127-01 C[C@H](O)C1=NC2=C(N1)C=CC(CC3=CC4=C(NC(=N4)[C@H](C)O)C=C3)=C2 -2.668 -.3868 -1.179 1.211 .1888 2.63 -2.467 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046136-01 CCOC1=C(O)C=CC(=C1)[C@@H]2N3N=NN=C3NC(C(=O)OC)=C2C(=O)C4=CC=C(C)C=C4 1.185 2.309 .5321 -.9717 -1.045 -.931 1.144 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046146-01 FC1=C(C=CC=C1)N2CCN(CC2)C(=O)CCCC(=O)N3CCN(CC3)C4=C(F)C=CC=C4 -.3851 1.86 1.334 2.099 -.2082 -.9802 -.1516 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046149-01 COC(=O)[C@@H]1[C@H]2N3C(=O)\C(SC3=NC1(C)OC4=CC=CC=C24)=C/C5=C(C)N(C)N=C5 4.09 1.469 .9564 .1001 .03499 -.2751 -.8531 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046151-01 CC(C)OC(=O)C1=CC(=CC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]2C(O)=O)=C1)C(=O)OC(C)C -1.561 .1547 -3.865 -8.227 -27.24 -66.33 -86.12 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046158-01 COC(=O)C1=C([C@@H](N2N=NN=C2N1)C3=CC(OC)=C(O)C=C3)C(=O)C4=CC=CC=C4 4.296 .2823 2.186 -2.139 -2.344 -1.386 .9273 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046165-01 NC1=C(C#N)[C@@H](C2=COC=C2)C3=C(O1)\C(CCC3)=C\C4=COC=C4 -2.385 -.1531 1.624 5.389 3.141 2.926 -6.202 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046167-01 ON1[C@@H]2N(C(=O)C3=C2C=CC=C3)C4=C(C=CC=C4)C1=O 3.414 .2065 3.949 4.125 6.884 7.395 -5.596 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046177-01 O=C(N1CCCC2=C1C=CC=C2)C3=CC4=C(C=CC=C4)C(=O)O3 .2372 .6403 -.04195 1.023 2.637 3.522 .2341 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046191-01 CS(=O)(=O)C1=CC2=C(C=C1)N=C(NC(=O)[C@@H]3[C@H]4C[C@H](C=C4)[C@H]3C(O)=O)S2 2.232 .6075 .3649 -.9989 .5567 -.1141 -2.617 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046228-01 CC1=C(SC=C1)C(=O)NC2=CC=C(C=C2)C(O)=O -3.496 1.213 1.696 2.845 4.081 4.111 -3.19 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046231-01 CC1=C(C(=O)NC2=NN(CC3=CC=C(C)C=C3)C=C2)C(=NO1)C4=C(Cl)C=CC=C4 -2.06 -3.561 -.3 -2.775 -2.157 -.8544 1.674 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046241-01 CC1=NN(CC2=CC=CC=C2)C(C)=C1NC(=O)CCC(O)=O .3789 -.2329 1.608 .08592 -1.893 .1644 -.9095 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046246-01 FC1=CC=C(CN2C=C(NC(=O)C3=CN=CC=N3)C=N2)C=C1 -.3517 -.4039 -1.596 .4785 -1.327 -1.578 1.272 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046247-01 FC1=CC=C(CN2C=CC(NC(=O)C3=CC=NC=C3)=N2)C=C1 -.7157 -.3605 .766 -.4151 -.6291 -.388 -.6941 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046259-01 OC(=O)[C@@H]1[C@@H]2O[C@@H](C=C2)[C@H]1C(=O)N[C@@H]3CCCC4=C3C=CC=C4 -.8003 .1601 2.403 -.07037 .604 .4271 24.31 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046267-01 CC1=CC(=NO1)C(=O)NC2=C(C(N)=O)C(=C(C)S2)C3=CC=C(F)C=C3 1.103 -3.246 .07947 -1.898 -11.94 -2.823 6.398 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046302-01 CC1=CC=C(CS(=O)(=O)CCC(=O)NCC2=CC=CC=N2)C=C1 -.04858 -.6667 1.734 1.558 .8189 -.2792 -.174 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046328-01 CC[C@H]1SC2=NC(C)=C([C@H](N2C1=O)C3=CC=C(C)C=C3)C(=O)OC 1.243 .9341 4.265 3.2 2.887 -.03578 .6138 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046334-01 COC1=C(O)C=CC(=C1)C2[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3SC5=C2SC(O)=N5 2.546 1.783 2.286 1.83 1.645 -1.451 -.5265 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046358-01 CCCCC[C@H]1CC(=O)N(CC2=CC=C(Cl)C=C2)C(=O)N1 .4819 2.484 .3695 .1728 -2.517 -1.721 1.862 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046390-01 FC(F)(F)C1=NC(NCC2=CC=CO2)=NC(=C1)C3=CC=CS3 .5102 .8972 1.117 1.385 1.773 .2398 -6.124 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046396-01 COC1=CC=C(C=C1)C2=NC(=NC(=C2)C(F)(F)F)N3CCN(C)CC3 -.9972 -2.278 .1321 .3022 -.3275 .1953 -6.086 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046501-01 CC(=O)N1CCC2(CC1)CC(=O)C3=C(O2)C=CC(OCC(=O)NCC4=CC=CO4)=C3 .5328 1.495 -.2619 .4824 .9949 -1.542 -1.189 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046523-01 C[C@H]1CN(CCN1C2=CC(C)=CC=C2)S(=O)(=O)C3=CC4=C(NC(=O)CC4)C=C3 3.615 3.358 3.149 .8106 1.841 -3.122 1.296 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046541-01 COC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCC3=CC=CN=C3 .06043 1.974 1.589 2.473 .6715 -2.733 -24.83 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046553-01 COC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NC3=C(C)N(CC4=CC=CC=C4)N=C3C 1.594 -1.337 -.8968 2.159 1.673 1.782 -1.231 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046606-01 COC1=C(OC)C=C(C=C1)C2=CC(=NO2)C(=O)NCC3=CC=C(Cl)C=C3 .9042 2.819 3.471 3.193 .4356 2.78 -1.013 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046614-01 COC1=C(OC)C=C(C=C1)C2=CC(=NO2)C(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4 2.164 1.047 3.314 .3624 -2.734 -3.265 5.032 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046630-01 NC(=O)C1=NSN=C1C2=C(O)C=CC=C2 -.5912 -.404 1.115 -.02075 -.6614 1.777 -1.001 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046636-01 O=C(OC1=CC=C(OC(=O)C2=CC=NC=C2)C=C1)C3=CC=NC=C3 -.7646 -.3932 .4715 -.05228 -.9318 -7.161 -1.705 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046653-01 NC(=O)C1=C(NC(=O)C2=NC3=C(S2)C=CC=C3)C4=C(O1)C=CC=C4 -.9527 -.05515 1.534 -1.773 -5.4 -8.738 -7.963 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046681-01 CCN1C=NC2=C(C(C)=C(S2)C(=O)N(CC3=CC=CO3)CC4=CC=C(C=C4)N(C)C)C1=O 1.181 .6112 -.9426 -3.039 2.224 -2.769 .9948 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046684-01 CCCCC(=O)NC1=C2C=CC=C3C(=O)N(CC)C(C=C1)=C23 .9692 .1322 .8968 -1.294 1.986 4.587 -4.722 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046699-01 CCOC1=CC=CC(NC(=O)[C@@H]2CC(=O)N(C)\C(S2)=N\C3=CC(F)=CC=C3)=C1 -.5546 .6111 2.255 5.43 1.346 2.892 -3.019 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046727-01 COC(=O)C1=C(CCS1)NC(=O)C2=CC(C)=C(C)C=C2 1.184 .009835 -.4452 .06462 1.997 .5734 -2.263 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046732-01 SC1=NN=C(CNC(=O)C2=CC=CO2)N1C3=CC=CC=C3 1.726 -1.706 4.039 .3367 .06978 -1.07 1.723 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046745-01 CCOC(=O)C1=CSC(NC2=NC3=C(S2)C=C(F)C=C3)=N1 -.09948 2.574 -4.297 -34.14 -69.94 -75.36 -78.25 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046765-01 OC1=CC=NC2=CC(=CC=C12)C(F)(F)F .0897 3.713 1.599 5.651 1.743 2.379 -3.56 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046773-01 CCOC(=O)CSC1=C(C#N)[C@H](C2=CC=C(F)C=C2)C(C(C)=O)=C(C)N1 1.007 -2.243 -1.244 .8815 1.611 -.7756 1.569 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046781-01 CCCC1CCC(CC1)C(=O)NN2C=NC3=C(C=CC=C3)C2=O -.1232 .5543 .4237 .1188 -.6344 -.8745 1.445 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046788-01 O=C1CC(CC(=O)\C1=C/NCC2=CC=CO2)C3=CC=CC=C3 .07028 -2.456 .7831 -3.396 -1.185 -.8216 2.02 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046836-01 CCOC(=O)C1=CC=C(C=C1)C2=C3C=CC=CC3=C(O)N=N2 2.51 1.828 .3143 .7852 -2.172 -4.993 -2.083 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046860-01 CC1=CC=CN2C(=O)C(\C=N/CC3=CC=CC=C3)=C(NCCO)N=C12 -1.927 .7202 -.7696 1.046 .7512 2.131 -8.106 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046864-01 O=C(NC1=NC(=CS1)C2=CC=CC=N2)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4 1.618 .6006 -1.667 .1373 -.4321 .3602 .3712 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046865-01 CCN1C(=O)C2=CC=CC3=C(NC(=O)C4=CC=CC(=C4)N5C(=O)CCC5=O)C=CC1=C23 2.097 2.218 -2.056 1.142 3.726 5.156 -5.454 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046885-01 COCCN(CCOC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)C3=CC=NC=C3 2.584 .09949 .5819 2.058 1.456 -2.586 .3838 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046929-01 COC1=CC2=C(C=C1)N(C(=O)[C@H](C)N3C(=O)C4=C(C=CC=C4)C3=O)C(C)(C)C=C2C 1.191 -3.667 -2.274 -1.258 -1.41 .2179 .3205 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046939-01 COC1=CC(OC)=C(C=C1)N(C)S(=O)(=O)C2=C3N=CC=CC3=CC=C2 -4.794 -3.17 -.3679 1.039 3.115 9.571 56.8 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046945-01 O=C(C1CCN(CC1)S(=O)(=O)C2=CC=CS2)N3CCCCCC3 1.356 -2.059 .04844 -.9082 2.117 1.392 -.8433 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046947-01 O=C(NC1=CC2=C(OCO2)C=C1)C3CCN(CC3)S(=O)(=O)C4=CC=CS4 -1.812 -1.172 .8004 -1.133 5.189 4.916 -3.396 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046960-01 CCOC(=O)C1CCN(CC1)C(=O)CNS(=O)(=O)C2=CC=C(Br)S2 1.921 1.597 1.96 -.2069 -1.146 -.3994 1.707 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046961-01 BrC1=CC=C(S1)S(=O)(=O)NCC(=O)NCC2=CC3=C(OCO3)C=C2 .993 1.696 -1.082 3.823 5.717 4.089 29.39 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID046979-01 COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CN(C)C(=O)C4=C3C5=C(C=CC=C5)N4C 1.766 1.08 1.499 2.626 2.247 1.147 -.5531 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047065-01 CCCNC(=O)C1=NOC(=C1)C2=CC=CO2 -2.958 .3516 -1.401 .6867 2.409 6.634 -3.87 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047069-01 CCC1=CC=C(NC(=O)C2=NOC(=C2)C3=CC=CO3)C=C1 -1.776 .5563 3.219 -.8013 .455 -3.093 -5.148 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047079-01 CC1=NN(C(NC(=O)C2=NOC(=C2)C3=CC=CO3)=C1)C4=CC=CC=C4 -1.714 -.699 -1.238 .3324 -.3416 2.986 -.6963 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047094-01 O=C(CC1=NNN=N1)NCCC2=CCCCC2 -.879 -2.013 1.258 -2.247 -1.338 1.077 -2.061 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047097-01 CC1=C(N(S(C)(=O)=O)S(C)(=O)=O)C2=NSN=C2C=C1 2.955 .3878 .2524 -3.124 -2.28 -.849 4.875 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047118-01 ClC1=CC(Cl)=C(CN2C=C(NC(=O)C3=NOC(=C3)C4=CC=CS4)C=N2)C=C1 -3.532 -1.071 -1.075 -1.128 1.051 2.445 -1.786 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047139-01 COC1=CC2=C(C=C1)C3=C(CC2)C(=NO3)C(=O)N4CCCC4 -1.711 .7874 2.012 -1.403 1.848 -16 -42.93 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047141-01 ClC1=CC=C(CNC(=O)C2=NOC3=C2CCCC3)C=C1 -.4694 -1.696 .617 -1.081 .9821 1.376 4.32 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047194-01 NC1=NC(=CC(=N1)C2=CC=CC=C2)C(F)(F)F -.9732 -1.792 -3.479 -2.168 5.09 -7.657 -43.62 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047200-01 OC1=C(O)C=C(C=C1)C(=O)CSC2=NC3=C(C=CC=C3)C(=O)N2CCCC(=O)NC[C@H]4CCCO4 -.226 .4092 -.6184 2.712 .9671 2.145 -.8589 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047203-01 CCOC(=O)C1=C(NC(=O)C2=NOC3=C2CCCC3)SC(C)=C1C 1.123 4.296 3.852 -.5264 .2297 -1.355 .2336 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047216-01 O=C(NCC1=CC=CS1)C2=NOC3=C2CCCCC3 .2536 .8576 -.1918 1.531 1.332 2.72 -1.63 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047218-01 COC1=CC=C(CNC(=O)C2=NOC3=C2CCCCC3)C=C1 1.751 -2.98 1.382 -.0438 -.4624 .6183 .4441 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047238-01 CC(C)(C)[C@@H]1CCC2=C(C1)C(=NO2)C(=O)NCC3=CC=C(F)C=C3 -.2903 -.5667 1.422 .1461 -.03091 .45 -1.077 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047239-01 CC(C)(C)[C@@H]1CCC2=C(C1)C(=NO2)C(=O)N3CCOCC3 -.5747 -2.71 -.8384 -.2552 -.2674 .3571 .2291 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047243-01 CC(C)(C)[C@@H]1CCC2=C(C1)C(=NO2)C(=O)NC3=C(F)C=C(F)C=C3 .4819 2.298 2.652 -1.488 1.166 .02843 -3.147 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047263-01 COC1=CC2=C(C=C1)C3=C(CC2)C(=NO3)C(=O)NC4CCCCC4 .4116 .09929 -.489 -1.544 -6.882 -28.53 -21.89 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047264-01 COC1=CC2=C(C=C1)C3=C(CC2)C(=NO3)C(=O)N4CCCCCC4 1.371 -.04452 .1806 .6451 -.507 -6.698 -42.81 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047276-01 COC1=CC=CC(=C1)C2=NC(=NC(=C2)C(F)(F)F)N3C=NC=N3 -.6597 -3.466 .1901 1.304 3.331 2.411 -7.333 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047299-01 CCOC(=O)N1CCN(CC1)C(=O)C2=CN(CCOC)C(=O)C3=C2C4=C(C=CC=C4)N3C .07181 -.8645 -.1761 -.025 2.452 2.898 -2.49 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047309-01 CCN(CCNC(=O)NC1=CC=C(Cl)C=C1)C2=CC=CC=C2 2.251 -.9989 -.1382 2.536 2.397 2.666 -3.358 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047322-01 COC1=CC=C(OC)C2=NC(O)=C(CCNC(=O)COC3=CC=CC=C3)C=C12 1.52 .7047 .3079 -2.881 -9.077 -25.58 -75.8 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047326-01 COC1=CC=C(OC)C2=NC(O)=C(CCNC(=O)C3CCCCC3)C=C12 1.222 2.168 4.444 .6674 -3.473 -32.57 -68.2 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047331-01 CC1=CC2=NC(O)=C(CCNC(=O)C3=CC=C(Br)O3)C=C2C=C1 -.117 .8457 -.7987 2.419 .2085 -15.57 -44.44 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047379-01 CCN1C(=O)C2=C(C[C@@H](C)S2)N=C1SC -1.17 1.635 .5899 1.317 2.345 1.916 -3.354 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047415-01 ClC1=CC=C(S1)C2=NN=C(O2)SCC(=O)N3CCOCC3 -2.084 .8349 -1.332 2.09 2.9 .3518 -1.581 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047455-01 CC1=CC=C(C=C1)C2=NOC(CCC(=O)NC3=CC(C)=CC=N3)=N2 .6262 -1.504 -.1715 -.7104 -.7849 -1.467 1.85 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047456-01 CN1CCN(CC1)C2=C(NC(=O)CCC3=NC(=NO3)C4=CC=C(C)C=C4)C=CC=C2 .5839 -1.992 -3.997 .9367 2.391 -.04938 .6898 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047467-01 FC1=C(C=CC=C1)C2=NOC(CCC(=O)NC3CCN(CC4=CC=CC=C4)CC3)=N2 .3034 .1588 .01478 1.009 .172 1.106 -1.163 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047493-01 CC1=CC=C(CN2CCN(CC(=O)N3CCC4(CC3)OCCO4)C2=O)C=C1 .4526 .5593 1.504 -1.462 -1.297 -2.287 -.03284 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047499-01 ClC1=C(CN2CCN(CC(=O)N3CCCCCC3)C2=O)C=CC=C1 -.6158 -3.567 4.061 -1.941 -3.425 -.3548 .4307 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047534-01 COC1=CC=C(C=C1)C2=NOC(CCC(=O)NCC3CCN(CC4=CC(C)=CC=C4)CC3)=N2 1.319 -2.988 -2.775 -1.013 3.035 1.049 -1.448 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047616-01 COC1=CC=CC(=C1)C2=CC(=NO2)C(=O)NC3=CN(CC4=CC=C(F)C=C4)N=C3 1.993 1.597 1.837 3.476 -.2135 2.304 -1.888 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047635-01 COC1=CC=CC(=C1)C2=CC(=NO2)C(=O)NC3=NOC(C)=C3 5.217 2.639 .3556 -1.754 .4714 1.206 .9357 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047641-01 CC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)NCCC3=CCCCC3 -2.863 -.2266 1.657 -.05037 -1.712 -.8451 .5538 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047643-01 O=C(CN1CCOCC1)NC2=CC=C(C=C2)C3=NC4=C(N3)C=CC=C4 .2894 .8876 .1984 -5.036 -4.981 -16.5 -53.69 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047652-01 CC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)N3CCOCC3 -2.346 -2.285 -1.434 -1.858 -2.525 2.255 -1.234 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047667-01 C[C@@]12C[C@@H](NC(=O)N1C3=CC(=CC=C3)C(=O)NC4=NNC=N4)C5=C(O2)C=CC=C5 1.394 -1.212 -.4774 -1.714 -1.671 .226 2.123 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047677-01 COC1=CC(=CC(OC)=C1OC)C(=O)NCC2=NN=C(O2)SCC(=O)N3CCC(C)CC3 .4402 .1274 3.131 .1593 -1.167 -1.342 1.599 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047749-01 CCOC(=O)CC1=C([C@H](C2=CC=C(C)O2)C(C#N)=C(N)O1)C(=O)OCC -.4916 -1.912 .3403 -1.461 -.04161 -1.066 -.199 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047755-01 COC1=CC(OC)=C(Cl)C=C1NC(=O)CCC2=NC(=NO2)C3=CC=CS3 -.3439 .3912 -1.452 .868 1.439 .1864 -6.952 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047761-01 COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CN(C4CCCC4)C(=O)C5=C3C6=C(C=CC=C6)N5C -.9778 .994 1.449 -.04366 3.645 .9217 -1.831 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047781-01 CCOC(=O)C1=C(N(CC(=O)NC2=CC=CC(Cl)=C2C)N=N1)C(=O)OCC 3.87 3.951 4.029 5.829 4.094 5.582 5.418 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047803-01 CC1=C(CN2C=CC=C2C3=N[C@@H](CO3)C4=CC=CC=C4)N=C(O1)C5=CC=CC=C5 -.4119 .1604 .6908 -1.893 -.679 1.148 -1.76 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047824-01 O=C(C1CC1)N2CCC3=C2C=CC(=C3)S(=O)(=O)NC[C@H]4COC5=C(O4)C=CC=C5 .1337 3.06 1.213 .8764 -2.478 -.07742 -.7533 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047844-01 CC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)CCC(=O)NCC3=CC4=C(OCO4)C=C3 -1.882 1.129 1.275 .3761 2.403 -1.885 .6262 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047872-01 O=C(C1CCN(CC1)S(=O)(=O)C2=CC=CC3=NSN=C23)N4CCCC5=C4C=CC=C5 .7202 -.06728 .3326 -1.63 4.298 4.391 20.35 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047877-01 O=C(C1CCN(CC1)S(=O)(=O)C2=CC=CC3=NSN=C23)N4CCC(=CC4)C5=CC=CC=C5 .2353 -1.084 -.3249 .3718 1.362 2.559 8.235 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047895-01 C[C@H]1C[C@@H](C)CN(C1)C(=O)C2=CC3=C(O2)N=C4C=C(C)C=CC4=C3 2.544 .06759 2.921 -.3266 5.801 6.342 -15.96 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047915-01 CCOC(=O)CSC1=NC(O)=C2C=NN(C2=N1)C3=CC=C(C)C=C3 1.388 -1.188 -.1551 -1.461 -.07985 -1.196 4.169 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047972-01 CC1=CC=CC(=C1)N2C(C)=NC3=C(C=NN3C4=CC=C(F)C=C4)C2=O -.2748 2.477 -1.305 .4118 2.222 3.398 -17.47 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047980-01 COC1=CC=CC(=C1)N2C(=O)C3=C(N=C2C)N(N=C3)C4=CC=C(C)C=C4 .1597 .4394 -.774 -.4393 2.984 4.218 -2.348 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID047999-01 CCC1=C(NS(=O)(=O)C2=CC=C3N=CC(C(=O)NCC4=CC=CO4)=C(O)C3=C2)C=CC=C1 .4601 1.078 .008083 .09016 .3379 -.5956 1.165 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048029-01 O=C(NCCCN1CCCC1=O)C2=CC(=CC=C2)N3CCCC3=O .9396 .6168 1.396 -.6332 .4166 -.1736 -1.036 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048067-01 CCOC(=O)N1CCC(CC1)C(N)=O 3.549 -1.106 .7785 5.084 -1.22 3.073 -2.014 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048075-01 OC(=O)C1=CC(=C(S1)N2CCOCC2)C3=CC=CC=C3 -1.466 -1.623 1.987 2.478 1.433 .07548 .02124 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048081-01 COC1=C(CN2C=NC3=C2N=CC=C3)C=CC=C1 1.655 .5494 -.5442 1.546 .3375 -2.413 .8868 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048117-01 CC1=NOC(C)=C1S(=O)(=O)NC2=CC=C(C=C2)C(=O)NC3CCCCCC3 3.671 .5986 -1.909 1.729 -3.42 -1.399 1.34 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048132-01 CCC1=CC=CC(NC(=O)C2=CC=C(NS(=O)(=O)C3=C(C)ON=C3C)C=C2)=C1 3.833 -.7401 1.636 1.186 .8117 -.1356 .8196 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048154-01 COC1=CC(NC(=O)[C@@H]2CCCN(C2)S(=O)(=O)C3=C(C)ON=C3C)=C(OC)C=C1 1.095 -3.514 1.329 2.682 4.779 3.372 -3.351 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048162-01 CC1=NNC(C)=C1S(=O)(=O)N2CCC[C@@H](C2)C(=O)N3CCN(CC3)C4=CC=C(Cl)C=C4 -3.887 -2.361 .5684 3.978 2.353 -1.311 -1.15 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048172-01 CN1N=C(C)C(=C1C)S(=O)(=O)N2CCC[C@H](C2)C(=O)NC3CCCCC3 .3918 -2.428 1.142 -1.558 1.315 -.1824 1.19 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048173-01 CN1N=C(C)C(=C1C)S(=O)(=O)N2CCC(CC2)C(=O)NC3CCCCC3 -.4124 1.055 2.677 1.3 1.158 -.04765 -.8247 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048180-01 COC1=CC(NC(=O)CN(C2=CC=C(C)C=C2)S(=O)(=O)C3=C(C)ON=C3C)=C(OC)C=C1 -2.225 -1.328 -.5195 .5378 -1.473 .2901 -1.684 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048191-01 ClC1=CC2=C(C=C1)N=C3C=CC(=NN3C2=O)N4CCCC4 .3798 -1.835 -1.998 1.115 -2.421 -25.33 -60.83 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048299-01 CC(=O)C1=C(C)NC(C(=O)NCCC2=CC(C)=CC=C2)=C1C 1.297 3.462 1.084 1.372 2.785 3.924 -4.988 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048306-01 CCOC1=CC=C(NC(=O)CCS(=O)(=O)C2=CC3=C(C=C2)N(CCC3)C(C)=O)C=C1 1.757 -1.167 .05919 -.2088 5.245 -.8759 -1.233 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048311-01 CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N(CCC3)C(C)=O .2288 -.7088 1.733 -.9907 1.974 .7757 .289 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048317-01 CCOC(=O)C1=CC=C(NS(=O)(=O)C2=CC3=C(C=C2)N(CCC3)C(C)=O)C=C1 -2.503 .1912 -1.824 -1.471 -.4971 .06106 3.819 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048329-01 CC[C@H](SC1=NC2=C(C=C(OC)C(OC)=C2)C3=NC(C)=NN13)C(=O)NCC4=CC=CO4 .2651 -1.604 -.1013 1.064 1.927 .3979 -.8289 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048358-01 CCOC(=O)N1CCC(CC1)N2CC3=C(C2=O)C(=CC=C3)C(=O)NCC4=C(OC)C=CC=C4 -1.338 .2766 .05173 .4837 1.166 .6911 -1.176 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048385-01 CCN1CCC[C@@H]1CNC(=O)C2=CC3=C(S2)N(C)N=C3C4=CC(OC)=CC=C4 -.151 1.489 -1.448 .7662 2.84 6.184 -4.393 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048406-01 O=S(=O)(N[C@@H]1CCCC2=C1C=CC=C2)C3=CNC=N3 -1.078 .727 1.617 -.846 -2.382 9.095 37.72 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048449-01 CN1C(=O)C=C(SCC(=O)NC2=CC=CC=N2)C3=C1C=CC=C3 .5271 1.476 -1.213 -2.185 -1.136 .8215 -2.286 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048451-01 COC1=CC(OC)=CC(NC(=O)CN2CCN(CC2)C3=C(F)C=CC=C3)=C1 -4.22 1.527 -2.187 .4558 -1.122 -2.459 1.045 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048454-01 CCOC1=CC=C(NC(=O)CN2CCN(CC(=O)NC3=CC(F)=C(F)C=C3)CC2)C=C1 -2.42 -3.242 1.062 -.2974 1.694 -.9025 -2.811 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048461-01 COC1=CC=C2C=C(C#N)C(NC(C)C)=NC2=C1 -.08566 -1.62 .8268 -.22 3.365 3.686 -11.28 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048490-01 CN1C(=O)N(C)C2=C(C=C(C=C2)S(=O)(=O)NCCC(=O)NC3=NC(C)=CS3)C1=O -.3539 2.206 -2.191 -2.081 1.062 -.968 .824 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048493-01 CCCCO\C(O)=C1\[C@@H](N2N=CN=C2N=C1C)C3=C(OC)C(OC)=CC=C3 -.3062 -.9697 -.6965 -.3693 .3122 .1056 -1.228 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048496-01 CCCCO\C(O)=C1\[C@@H](N2N=CN=C2N=C1C)C3=CC(OC)=C(OCC)C=C3 2.637 .9455 -.741 2.337 -.3766 -.9848 .8456 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048507-01 CC1=C2C=C(OC2=C3C=CC=CC3=N1)C(=O)NCC4=CC=CC=N4 -2.383 -2.188 -.4194 1.406 2.069 .3468 -18 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048516-01 CCN1C=C(C(=O)NCCCN2CCC(C)CC2)C(=O)C3=C1C=CC(=C3)S(=O)(=O)N4CCCC4 .714 -.3473 -.177 .378 -.2015 -.2406 .2067 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048555-01 CCOC1=C(C=CC=N1)C(=O)NC2=CC=C(Cl)C=C2 -.3382 .7159 -.2152 -11.49 -36.8 -78 -88.67 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048573-01 O=C(N1CCOCC1)C2=C3CCCCC3=CS2 5.715 6.943 5.428 4.763 4.015 6.2 20.36 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048575-01 CCC1=NN=C(NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3)S1 .6675 .5349 1.146 2.677 -.01332 -2.256 1.414 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048587-01 COC1=CC(OC)=C(C=C1)N2[C@H](SCC2=O)C3=CC(F)=CC=C3 -.67 -.6063 .7972 3.194 1.539 2.986 -2.619 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048626-01 CNC(=O)C1=C(NC(=O)C(F)(F)F)N(CC2=CC=CC=C2)N=N1 -2.717 -.7511 -.1185 -4.226 2.802 1.736 .2103 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048631-01 CCOC1=C(CNC(=O)NC2=CC=CS2)C=CC=C1 3.388 .477 1.701 -1.902 .02936 .8829 -.5934 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048664-01 CCN(CC1=CC=CC=C1)C(=O)CSC2=C3C(=O)OCC3=CC(C)=N2 -.3746 1.384 1.864 .9364 -.1903 -2.873 -1.292 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048676-01 COC(=O)C1=CC2=C(NC(=N2)C(F)(F)F)C=C1 -.9088 3.31 -2.675 1.566 -.997 .4236 -3.852 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048691-01 O=C1N2CCCN2C(=O)N1C3=CC=CC=C3 -.3441 -.1639 -3.933 -.6855 .7964 2.079 -2.475 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048693-01 CC1CCN(CC1)S(=O)(=O)CC2=C(Cl)C=CC=C2 4.053 3.11 .7621 -.3282 -.4739 -1.646 2.725 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048695-01 CC1=C(SC(F)(F)C(F)F)C(O)=C2C=C(F)C=CC2=N1 .2888 1.506 3.876 -.4249 2.494 1.17 -3.467 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048703-01 CCOC(=O)C1=CC=C(COC(=O)C2=NON=C2N)C=C1 -.1938 .2562 -2.198 .4113 5.646 4.253 -4.988 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048715-01 COC1=C(CNC(=O)[C@@H]2CCCN(C2)S(=O)(=O)C3=C(C)N=C(O)N=C3O)C=CC=C1 -2.234 .1533 -1.795 -1.411 .1467 .7457 -.6603 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048739-01 O=C1CC(CC(=O)\C1=C/NC[C@@H]2NCCC3=C2C=CC=C3)C4=CC=CO4 -.3998 1.382 -1.539 -.4926 -.9284 .2258 -.1049 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048740-01 CCN(CC)CCC(=O)NC(C)(C)CC1=CC=C(O)C=C1 -1.058 2.413 .1589 1.39 .6736 .3009 .6507 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048744-01 CC1=NN(C=N1)C23C[C@H]4C[C@H](CC(O)(C4)C2)C3 .1987 .3886 .6322 3.125 .2634 -.4936 -.6048 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048749-01 CCOC1=NC(=NC(OCC)=N1)N2C=C(N=N2)C3=CC=CC=C3 5.362 6.077 4.994 4.083 5.065 -1.159 -.7782 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048904-01 FC1=C(C=CC=C1)N2CCN(CCNS(=O)(=O)C3=CC4=C(C=C3)N(CC4)C(=O)C5CCC5)CC2 .01008 -.1708 -.3599 -1.391 -1.005 -1.52 2.105 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048916-01 CN1N(C(=O)C(NC2=C3C=NN(C3=NC=N2)C4=CC(C)=CC=C4)=C1C)C5=CC=CC=C5 4.297 6.329 .02193 .5647 2.568 2.011 .1928 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048933-01 FC1=CC=C(C=C1)N2CCN(CC2)C(=O)CN3C=CC=C3C(=O)C4=CC=CC=C4 1.11 -.3745 .2212 .5903 -.6185 -.1622 .8207 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048937-01 COCCNC(=O)C[C@H](NS(=O)(=O)C1=CC=C(C)C=C1)C2=CC=CO2 .3467 1.386 -.6845 -2.091 -4.683 -.7 2.944 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048944-01 O=C1N(CC2=CC=CC=N2)C=NC3=C1C=NN3C4=CC=CC=C4 -1.361 -1.656 .1975 1.087 -1.902 2.286 -2.137 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048997-01 CN1C2=C(N(CC(=O)C3=CC=C(Br)C=C3)C(=N2)N4CCCCCC4)C(=O)N(C)C1=O 1.762 1.152 .3462 1.912 1.926 .5298 -2.164 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID048998-01 NC1=C(C#N)[C@H](C2=C(NN=C2C3=CC=C(F)C=C3)O1)C4=CC(OC(=O)N5CCOCC5)=CC=C4 1.325 1.821 .1393 .851 4.403 .5833 -2.168 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049012-01 FC(F)(F)C1=CC=C(C=C1)C(=O)N2CCCCC2 3.654 3.899 5.092 2.139 3.16 .6124 -.547 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049060-01 FC(F)(F)C1=CC(=NC(NCC2=CC=CS2)=N1)C3=CC=CO3 2.756 -.1807 -.6426 .7898 -1.081 .9895 -1.237 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049070-01 CCN1CCC[C@@H]1CNC(=O)C2=CC3=C(C=C2)C(=O)N(CCOC)C(=O)N3 .6145 -1.18 .6945 .2093 -4.046 -2.123 -.09817 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049074-01 O=C(CS(=O)(=O)C1=CNC2=C1C=CC=C2)N3CCCCC3 1.706 1.179 1.335 1.177 1.406 .01472 -1.701 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049092-01 COC1=CC=CC([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](C3)C4=CC=CO4)=C1OCC5=CC=C(F)C=C5 1.714 .6659 .2097 -1.106 -2.856 -.5568 1.152 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049100-01 O=C(N1C[C@H](COC2=CC=CC=C2)O[C@@H](O1)C3=CC=CN=C3)C4=CC=CC=C4 -.117 .3252 -4.403 -3.405 -1.693 .02391 -1.949 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049130-01 COC1=CC(=C(C#N)C(OC)=C1)S(=O)CC2=CC=CC=C2 -.8471 .8923 1.597 .3614 .09561 1.576 -.728 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049139-01 CCOC(=O)C1=C(C)C(C(=O)OCC)=C(NC(=O)CCN2N=NC3=C2C=CC=C3)S1 1.619 1.542 .0000589 -2.464 1.843 1.713 -3.863 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049151-01 CSC1=CC=C(C=C1)[C@@H]([C@H](N2CCOCC2)C(=O)C3=CC=CS3)N4CCOCC4 -.5623 2.426 .2949 1.372 1.017 -2.137 -15.92 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049157-01 COC1=CC=CC(=C1)N2[C@H](N3CCC[C@@H]3C2=O)C4=CC=C(F)C=C4 2.499 3.021 -.3542 -.006571 -1.084 -.7323 2.5 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049163-01 ClC1=C(Cl)C=C(C=C1)N2[C@@H](N3CCC[C@@H]3C2=O)C4=CC=NC=C4 -1.162 2.321 .1084 -2.992 .8722 -1.161 2.403 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049165-01 ClC1=CC=C(C=C1)[C@H]2N3CCC[C@@H]3C(=O)N2C4=CC=CC=N4 -2.395 -.356 -.4668 -1.352 -1.682 .4512 -.9852 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049217-01 O=C(NC[C@@H](N1CCOCC1)C2=CC=CN=C2)C3=CC=CO3 -2.233 .3017 -.608 -5.024 .0463 4.608 -.0608 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049226-01 C[C@H]1CN(CC2=NC3=C(N2CC(=O)C4=CC=CC=C4)C(=O)N(C)C(=O)N3C)C[C@@H](C)O1 -.02101 1.062 1.371 -.6256 -1.607 1.73 -.7664 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049227-01 CCCCCN1C(CN2CCCC[C@H]2C)=NC3=C1C(=O)N(C)C(=O)N3C -3.389 -.9903 -1.768 -1.593 -1.863 .5594 -1.611 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049230-01 CCCCCCN1C(CN2CCC[C@@H](C)C2)=NC3=C1C(=O)N(C)C(=O)N3C -.1351 -1.815 -1.738 1.138 -1.102 .02241 -.6309 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049268-01 CCOC1=C(OCC)C=C(CCNC(=O)CN(C)S(=O)(=O)C2=CC=CC3=NSN=C23)C=C1 .9037 1.778 2.284 1.17 .6099 -2.223 -.7535 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049275-01 CN(CC(=O)NCCN1CCN(CC2=CC=CC=C2)CC1)S(=O)(=O)C3=CC=CC4=NSN=C34 1.342 5.064 .1458 -1.24 .2244 -2.227 1.492 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049310-01 O=C(CCN1C(=O)SC2=C1C=CC=C2)NC3=NC=CS3 2.341 -.1281 .3643 .6059 4.12 3.907 -10.6 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049312-01 CC1=CSC(NC(=O)CCN2C(=O)SC3=C2C=CC=C3)=N1 1.593 -.5376 -.4276 -1.373 .5869 4.169 9.459 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049348-01 CN1C(=O)C(=O)N(C)C2=C1C=CC(=C2)S(=O)(=O)N3CCC(CC4=CC=CC=C4)CC3 2.225 3.056 1.377 -.2318 .6015 -2.056 .3226 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049374-01 CCC1=CC=CC(NC(=O)CN(C2=CC=C(OC)C=C2)S(=O)(=O)C3=C(C)NN=C3C)=C1 -1.88 -.6574 -.5921 -.7108 -.09329 -3.359 .4916 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049384-01 COC1=CC=C(C=C1)N(CC(=O)NC2=CC(Cl)=C(F)C=C2)S(=O)(=O)C3=C(C)ON=C3C 3.037 1.93 .01082 -1.584 -1.516 -2.766 .1208 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049402-01 CCCCN(CC)CCNS(=O)(=O)C1=CC2=C(C=C1)N(C)C(=O)O2 -3.29 -2.605 -4.078 -4.943 -.553 -.4882 .783 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049406-01 CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)N(C)C=C(C(=O)N3CCN(CC3)C4=CC=CC=C4)C2=O -.9477 .4837 .9426 -2.392 -.667 1.152 -.4879 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049422-01 NC1=C(C#N)[C@@H](C2=CC=CN=C2)C3=C(CCCC3=O)N1C4=CC=C(Br)C=C4 3.808 .7926 .6334 -.3796 .9697 2.249 -1.064 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049441-01 CSC1=CC=C(\C=N/N2N=NN=C2N)C=C1 1.293 .6407 1.881 2.966 2.436 -3.021 -8.712 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049451-01 CCN(CC)C(=O)C1=CN=CC(C(=O)N(CC)CC)=C1C2=CC=CC=C2 2.031 -.166 -1.262 2.032 -.747 2.084 -.8966 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049457-01 COC1=C(OCC2=C(C=CC=C2)C#N)C=CC(=C1)[C@@H]3N[C@@H](CS3)C(O)=O -.883 2.059 .3095 2.292 2.328 -2.514 -18.07 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049512-01 OC(=O)C1=CC=CC(=C1)S(=O)(=O)NC2=CC3=C(OC(=O)S3)C=C2 1.216 2.428 .08527 -1.212 -1.02 .8086 10.48 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049516-01 COC(=O)[C@H]1CN(CCN1S(=O)(=O)C2=CC=C(C)C=C2)S(=O)(=O)C3=CC=C(C)C=C3 -.1686 -.09709 -.001871 1.103 1.944 9.455 18.97 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049565-01 CC(C)CN1C(=O)N[C@](NC(C)=O)(C1=O)C(F)(F)F -3.499 -.2534 -2.69 -1.181 -2.213 .9213 -1.46 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049575-01 COC1=CC=C(NC(=O)CN2N=C3CCCN3C2=S)C=C1 .8109 -1.517 1.174 -1.019 .2122 .664 2.758 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049591-01 CCOC(=O)N(C1=CC=CC=C1)P2(=S)OCCO2 -1.658 -1.491 -.5959 .673 1.044 1.502 -1.529 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049599-01 ClC1=CC(=CC=C1)N2CCN(CC2)C(=O)CN3C=CC4=C(C=CC=C4)C3=O 2.102 4.864 3.19 1.859 1.609 .4718 -2.127 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049622-01 CCOC(=O)C1=CC=C(NS(=O)(=O)C2=CC=CC3=NSN=C23)C=C1 1.304 1.135 2.85 1.572 6.115 27.2 73.93 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049631-01 COC1=CC=C(NC2=C3C=CC=CC3=C(C=N2)C(=O)N4CCC5(CC4)OCCO5)C=C1 1.245 3.76 2.052 3.565 5.878 1.136 -6.093 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049709-01 O=C(N[C@@H]1CCCC2=C1C=CC=C2)C3CCN(CC3)S(=O)(=O)C4=CC=CC5=NON=C45 -.5712 1.256 -.2669 -.8091 2.984 .9964 -2.927 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049716-01 O=C(NC1CCCCC1)[C@@H]2CCCN(C2)S(=O)(=O)C3=CC=CS3 2.175 1.424 2.9 4.056 3.196 1.004 -.8974 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049722-01 CC1=CC=C(NC(=O)[C@@H]2CCCN(C2)S(=O)(=O)C3=CC=CS3)C=C1 -.1649 -3.169 1.85 -1.155 3.236 .6895 -1.956 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049799-01 COC1=NC(=NC(=N1)N2C=CC=C2)N3CCOCC3 .4573 1.063 -1.079 .9128 2.176 3.441 -18.11 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049823-01 CC1=CC=CC(N2C=CN=C2SCC(=O)NC3=NC=CS3)=C1C 2.255 -.907 -.3699 .8855 -1.25 6.933 23.87 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049852-01 COC1=CC=CC(NC(=O)N2CCC(CC2)(N3CCCCC3)C(N)=O)=C1 -1.399 1.079 -1.015 -1.582 .7392 -1.303 -1.451 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049860-01 CCOC(=O)N1CCN(CC1)C2=NC(=NC(=N2)N3C=CN=C3)N(C4=CC=CC=C4)C5=CC=CC=C5 3.596 .8815 2.202 -.4304 .5607 -2.21 -1.006 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049895-01 O[C@@]1(C(=O)N(CC2=CC=CC=C2)C3=C1C(=O)CCC3)C(F)(F)F 1.036 .0922 -.2473 .05842 -.4703 1.421 -.417 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049901-01 COC(=O)C1=CC=C(COC2=CC=C(C=C2)C3=NNN=N3)C=C1 -1.284 .01486 -2.06 -1.132 -.1184 1.125 -2.76 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049906-01 CN1C(=O)O[C@@]2(C)CCC3=C(C=CC=C3)[C@]12C .8611 1.26 1.577 4.074 -2.447 -5.966 3.983 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049919-01 CC(C)OCCCNC(=O)[C@H]1CCC(=O)N1C(C)C 1.846 .1734 -1.023 -.6381 2.065 -.5386 -2.04 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049972-01 COC1=C(CNC(=O)C2CCN(CC2)S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)C=CC=C1 4.946 7.19 3.821 4.825 4.169 6.012 16.48 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049980-01 O=C(NCCCN1CCC2=C(C1)C=CC=C2)C3CCN(CC3)S(=O)(=O)N4CCCC4 5.027 4.565 3.8 4.105 1.99 6.962 .7498 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049989-01 CCOC(=O)N1CCN(CC1)C(=O)C2CCN(CC2)S(=O)(=O)CC 4.143 1.328 2.403 3.931 -1.889 -1.512 -.3621 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID049999-01 CCN(CCNC(=O)C1CCN(CC1)S(=O)(=O)CC)C2=CC=CC=C2 4.562 .08761 .5095 .8731 .8853 1.434 -1.191 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050041-01 O=C(NCC1=CC2=C(OCO2)C=C1)[C@@H]3CN(C4CCCC4)C(=O)C3 -1.289 1.835 4.176 -4.139 1.522 2.332 -1.453 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050083-01 CCN(CCCNC(=O)CN1C(=O)COC2=C1C=CC=C2)C3=CC(C)=CC=C3 1.201 1.812 .02515 .2929 -.5478 -2.669 1.603 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050097-01 CC1=CC=C(CS(=O)(=O)CCC(=O)NCCN2CCCC2)C=C1 3.696 -2.021 -1.964 -.0000472 -.7167 4.038 -2.963 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050114-01 NS(=O)(=O)C1=CC=C(CCNC2=CC(=O)N(CC3=CC=C(F)C=C3)C(=O)N2)C=C1 2.068 -1.817 -.2183 -.9102 1.489 -.4531 -.6469 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050129-01 CN1CCN(CC1)C(=O)C2=CC3=C(S[C@H](N4CCOCC4)C(=O)N3)C=C2 .8695 1.618 -1.509 4.735 5.599 -3.545 1.922 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050131-01 O=C(NCCCN1CCCCC1)C2=CC3=C(S[C@H](N4CCCCC4)C(=O)N3)C=C2 -.5506 -.05849 -.6315 1.589 -.426 3.101 -.496 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050148-01 CC[C@@H]1CCCCN1CCCNC(=O)[C@H]2CCC(=O)N2CC3=CC=C(C)C=C3 1.176 3.099 1.411 2.305 .4432 1.877 -.8435 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050163-01 CCS(=O)(=O)N1CCC[C@H](C1)C(=O)NC2CCC(C)CC2 -1.203 1.409 1.469 -2.425 -.314 2.017 1.379 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050198-01 CCCS(=O)(=O)N1CCC(CC1)C(=O)NCCCOC(C)C -1.397 1.379 -1.539 .1847 -1.858 2.129 -.2895 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050220-01 CCCS(=O)(=O)N1CCC[C@H](C1)C(=O)N2CCN(CC2)C3=CC=CC=C3 -.2137 1.357 -.3127 1.253 1.022 .5883 -1.232 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050228-01 CCN(CC)C(=O)[C@@H]1CN(C(=O)C1)C2=CC(Cl)=C(F)C=C2 2.519 3.094 .7856 -.04257 -2.579 2.162 11.94 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050247-01 CCCS(=O)(=O)N1CCC[C@H](C1)C(=O)NCCN2CCOCC2 -.1399 1.349 -.135 1.164 -4.122 .2344 .7465 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050286-01 C[C@H]([C@H]1SC2=C(NC1=O)C=CC=C2)C(=O)N3CCC4(CC3)OCCO4 -1.775 -3.097 -.7995 -.6099 .07555 -.897 1.007 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050288-01 COC1=CC=C(C=C1)N2CC[C@H](CNS(=O)(=O)C3=CC(=CC=C3)C(F)(F)F)C2 .01536 -2.422 .8357 .6846 .05178 -.873 .4967 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050335-01 CC1=C(CN2CCC[C@H](C2)C(=O)NCC3=CC=CO3)N=C(O1)C4=CC=CC(Cl)=C4 -.6508 -.9431 .741 2.055 1.669 .4708 -1.131 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050350-01 CCOC(=O)N1CCN(CC1)C(=O)CSCC2=C(C)OC(=N2)C3=C(C)C=CC=C3 -.3171 1.001 1.898 1.375 -.5413 -.1691 .3324 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050361-01 CC1=C(CSCC(=O)NCCCN2CCOCC2)N=C(O1)C3=CC(C)=CC=C3 .3244 -.8539 2.481 2.516 -2.297 3.565 -1.723 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050388-01 CCOC(=O)C1=CC=CC(NC(=O)CS(=O)(=O)CC2=C(C)OC(=N2)C3=CC(OC)=CC=C3)=C1 1.547 .1341 .3341 2.954 1.872 -1.733 -1.109 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050443-01 COC1=CC=C(C=C1)C2=CN3C(SC(C(=O)NC4=C(OC)C=CC(NC(C)=O)=C4)=C3C)=N2 -.186 .6827 .7427 -.2072 -1.511 1.81 -.9586 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050470-01 FC1=CC=C(CNC2=NC(=CC(=N2)C3=CC=CO3)C(F)(F)F)C=C1 1.058 -.7675 -.9858 -.1127 -1.917 -1.361 .6757 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050520-01 CN1C(=O)C=C(OCCCC(=O)NC2=CC=CC=N2)C3=C1C=CC=C3 1.414 -3.396 -.8739 -.4829 -1.097 1.321 -.4581 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050536-01 CN1C(=O)C=C(OCCCC(=O)N2CCN(CC2)C3=C(C)C=CC(C)=C3)C4=C1C=CC=C4 .993 1.323 .1267 -.4254 .189 1.486 -1.647 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050559-01 O=C(CCCCCN1C(=O)NC2=C(C=CC=C2)C1=O)N3CCN(CC4=CC5=C(OCO5)C=C4)CC3 -.3452 1.618 -.4039 .7085 .7744 1.134 -1.906 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050572-01 CCOC(=O)N1CCC(CC1)NC(=O)CCC(=O)N2C[C@H](C)OC3=C2C=C(Cl)C=C3 -.3722 .2166 -1.221 -3.642 -.5278 1.662 1.273 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050663-01 COC1=C(C)C=C(C=C1)S(=O)(=O)NC[C@@H](N2CCN(CC2)C3=CC=C(F)C=C3)C4=CC=CN=C4 1.189 .04684 -.1069 -.2521 3.068 1.977 -1.624 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050673-01 CC1=CC=C(C=C1)N2C(=O)NC=C(C(=O)N3CCC4=C3C=CC=C4)C2=O 3.965 -.4545 .386 -1.657 -2.924 2.116 .8847 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050725-01 CCOC(=O)CSC1=NC(=NS1)C2=CC=C(OC)C=C2 .06749 -1.947 .2761 -2.5 1.922 -3.225 -24.28 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050727-01 CN(CCNC(=O)C1CCN(CC1)S(=O)(=O)N2CCOCC2)CCC3=CC=CC=C3 1.518 -.03271 2.197 -1.133 .7325 -2.013 .8258 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050731-01 COCCOC(=O)C1=C(C)C2=C(C[C@@H](CC2=O)C3=CC=CC=C3)N1 15.67 .0943 2.006 1.23 .2985 .1705 -1.142 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050735-01 O=C1C[C@H](C2=CC3=C(OCO3)C=C2)C4=C(CCCC4=O)N1 .5362 -.03403 1.667 1.219 -3.239 -1.004 .7979 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050769-01 FC1=C(CN2CCCN(C2)C(=O)NC3=CC=CC=C3)C=CC=C1 -3.133 1.128 -2.84 -.4805 -1.107 .307 .9752 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050771-01 COC1=NC(OC)=C(C=C1)C(=O)NC2=CC(Cl)=C(Cl)C=C2 -.2348 4.438 -1.031 -4.212 -7.304 -3.397 2.816 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050786-01 O=C(C[C@@H]1NC2=C(NC1=O)C=CC=C2)NCC3=CC=CN=C3 .9578 -1.565 .7385 .9158 .3349 -.7294 -2.229 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050805-01 CN(CCCNC(=O)C1=C(O)N=C2C=CN=C(C)C2=C1)C3CCCCC3 -.03163 -2.113 -1.135 -.9663 1.044 -.03508 -.3493 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050814-01 COC(=O)C1=C(NC(=O)CSCCC2=CC=CC=N2)C=C3OCOC3=C1 .2279 -.5417 .9243 -1.744 -1.354 -.1815 .6439 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050825-01 FC(F)(F)C(OC1=NC(=NC(NC2CCCCC2)=N1)N3CCOCC3)C(F)(F)F .7848 .1779 -.334 1.34 1.825 -.9078 .4312 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050836-01 CCOC(=O)C1=C(C)C2=C(S1)N=C(CC(=O)OC)N=C2NCCN3CCOCC3 -.3337 .9189 1.457 -.6241 1.962 2.924 -3.601 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050857-01 COC1=CC=C(C=C1)[C@H]2C[C@@H](N3N=NN=C3N2)C4=C(OC)C=CC(OC)=C4 -.5149 -.1161 .8832 -2.671 -.5914 1.62 -.4773 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050876-01 CCO\C(O)=C1/[C@H](N2N=CN=C2N=C1C)C3=C(F)C=CC(Br)=C3 -1.303 -.3948 .5861 -.9461 -.6179 .3884 -2.412 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050893-01 CC1=CC=C(C=C1)[C@H]2C=C(NC3=NC=NN23)C4=C(OC(F)F)C=CC=C4 -4.876 -1.112 -.8313 -2.059 -2.645 -1.152 -1.008 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050899-01 O=C1OC(=NC2=C1C=CC=C2)C3=CC=CC(=C3)S(=O)(=O)N4CCOCC4 -2.333 -1.772 1.452 .09276 1.786 2.345 -4.964 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050903-01 O=C(NC1=C(C=CC=C1)C(=O)N2CCCC2)C3=CC=CC(=C3)S(=O)(=O)N4CCCCC4 -1.723 -1.772 .6681 -.1406 -2.207 -.4604 -2.527 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050913-01 COC1=C(OC)C=C(NC(=O)NC2=CC=CS2)C=C1 1.488 .2131 -.7944 1.266 .5454 -9.182 -48.4 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050923-01 COC1=C(NC(=O)CN2C=NC3=C(C(C)=C(S3)C(=O)NCC4=CC=CO4)C2=O)C=CC=C1 5.282 .3547 3.016 -1.109 1.069 -.4866 2.329 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050934-01 CCN1C(=O)N(CC(=O)NC2=CC(OC)=CC=C2)C(=O)C3=C1C=CC=C3 1.325 -.6876 -.748 -1.856 -2.766 -2.472 .6484 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050947-01 CCOC(=O)C(NC(=O)[C@@H]1CCCN1C(=O)OCC2=CC=CC=C2)C(=O)OCC 1.198 3.259 .9557 .1932 -.161 -1.45 .4906 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050964-01 CC1=C(C(O)=NC(O)=N1)S(=O)(=O)NC2=CC=C(OC3=CC=CC=C3)C=C2 .7958 -1.15 -1.951 1.289 .0377 1.557 1.233 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050975-01 CC1=NN=C2N=C(SCC3=CC=CC=N3)N(C(N)=C12)C4=C(C)C=CC=C4 -.5957 1.021 -.5306 .8395 -.7927 -3.197 -2.21 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID050979-01 COCCCNC(=O)C1=CC2=C(C=C1)N(C=N2)C3=C(OC)C=CC=C3 .1819 -.1358 -3.53 -2.466 -.9938 1.087 2.634 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051000-01 CCOC1=C2O[C@@]3(C)C[C@@H](NC(=O)N3C4=CC=CC(F)=C4)C2=CC=C1 2.575 .03919 -.0957 -.6139 1.246 1.03 -.8482 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051065-01 CCOC1=CC=C(C=C1)N2C(SCC(=O)N[C@@H](C)CC)=NC3=NN=C(C)C3=C2N 2.899 .4594 -1.624 -2.382 -.9495 -.6868 .5857 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051073-01 C[C@@H]1CCCCN1S(=O)(=O)C2=CC3=C(C=C2)N(CC(O)=O)C(=O)O3 -4.759 -2.072 -3.611 -.8855 .832 -1.742 .8813 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051089-01 COC1=CC2=C(C=C1)N=C(NC3=CC4=C(OCO4)C=C3)S2 4.807 -.2113 .831 16.76 -7.776 -3.019 -4.866 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051122-01 O=C(NC1=CC=C(C=C1)C2=NOC(CCC3=CC=CC=C3)=N2)C4=CC=CN=C4 -.5191 2.931 3.719 2.794 2.56 .1599 -.7803 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051146-01 COC1=CC=C(C=C1)S(=O)(=O)NCC2CCC(CC2)C(=O)N3CCC4(CC3)OCCO4 .5875 1.347 1.499 -2.903 .06463 -.5868 -.1798 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051162-01 ClC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC(=O)NC2CCCC2)C3=CC=CO3 2.041 -1.485 -4.106 -.5169 .7096 -9.069 5.844 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051175-01 CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2C3=C(Br)C=C4OCOC4=C3 1.983 .03456 .6197 -1.453 -3.069 -6.666 3.869 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051186-01 COC(=O)[C@H](C)N1C=NC2=C(C=NN2C3=CC=C(Cl)C=C3)C1=O 5.505 -1.08 -1.273 -.7946 -2.373 -13.78 -37.74 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051190-01 FC1=CC=C(C=C1)N2N=CC3=C2N=CN(CC(=O)N4CCN(CC4)C5=CC=CC=C5)C3=O -.4882 -.5476 1.206 2.974 .8318 1.537 -.543 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051252-01 COC(=O)C1=CC2=C(C=C1)N3CCC[C@@H]3C(=O)N2CC4=C(C)OC(=N4)C5=CC=C(Cl)C=C5 .09978 .8146 1.12 .6124 -1.046 -1.91 1.376 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051254-01 CCOC(=O)N1CCC(CC1)NC(=O)CN2C=CC=C2C(=O)C3=CC=CC=C3 .0758 1.028 .863 2.479 .579 -1.427 -.008696 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051289-01 CCOC(=O)N1CCN(CC1)C(=O)[C@@H]2CCCN(C2)C3=NC=NC4=C3SC5=C4C(F)=CC=C5 -4.301 .2575 .5326 1.304 .04979 -.7734 -25.52 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051308-01 C[C@@H]1CCCC[C@H]1NCC2=C(C)NC(C)=C2C(O)=O -.9336 -1.127 -1.488 .1002 .7584 -.06072 -.07272 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051311-01 CN1C2=C(C=CC=C2)C3=C1C(=O)N(CC(=O)N4CCN(CC4)C5=NC=CC=N5)N=C3 1.867 -1.27 1.702 4.359 3.113 -.5094 -1.614 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051317-01 CCOC(=O)N1CCN(CC1)C(=O)CN2C=C3CCCCC3=N2 -.07051 -2.985 -.4162 .01466 .8989 1.67 -1.675 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051319-01 CCOC(=O)N1CCC(CC1)NC(=O)CN2C=C3C[C@H](C)CCC3=N2 -.6712 -.8495 -.5325 1.356 1.002 1.218 -.8566 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051332-01 CC1=CC=C(CCNC(=O)C2CCN(CC2)C3=NN4C(S3)=NC(C)=CC4=O)C=C1 -1.156 .09393 -.552 1.128 3.819 4.828 -4.915 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051333-01 CC1=CC(=O)N2N=C(SC2=N1)N3CCC(CC3)C(=O)N[C@@H]4CCCC5=C4C=CC=C5 -1.52 -2.537 -.1542 .5375 .5506 1.688 24.84 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051434-01 CC1=C([C@H](N2N=C(SCC3=CC=CC=C3)N=C2N1)C4=CC=CC=N4)C(N)=O 1.349 2.641 .8213 .8426 1.689 2.003 -.3282 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051490-01 CC1=NC(NC(=O)CCN2C(=O)[C@H]3[C@H]4C[C@H](C=C4)[C@@H]3C2=O)=CC=C1 1.259 1.318 1.555 -.0529 -2.61 -1.248 2.902 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051497-01 FC1=CC=C(C=C1)N2CCN(CC2)C(=O)CCN3C(=O)[C@H]4[C@H]5C[C@H](C=C5)[C@@H]4C3=O 5.562 -7.463 1.375 -3.117 2.772 2.505 -2.16 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051525-01 ClC1=CC2=C(SC(SCC(=O)NC(=O)NCC3=CC=CO3)=N2)C=C1 -2.094 -.7502 -1.077 -.3893 -.4213 .7969 -1.5 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051535-01 CCN(CC)CCCNC(=O)C1=NN(C(=O)C2=C1C=CC=C2)C3=CC(OC)=CC(OC)=C3 -3.521 1.001 .5148 .5892 .5393 -.3974 -.2426 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051549-01 CCOC(=O)CNC(=O)C1=NN(C(=O)C2=C1C=CC=C2)C3=CC=C(OCC)C=C3 2.282 1.122 4.056 .9071 3.685 .5165 -14.39 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051561-01 COC1=CC=C(C=C1)N2CCN(CC2)C3=C(C=C(N)C=C3)C#N .3591 -2.575 -2.403 1.08 -1.205 -.06289 -.8573 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051568-01 COC1=CC2=C(C=C1)C3=NNC(C(O)=O)=C3CC2 .08944 .09957 .6408 .02393 -1.302 -2.708 -23.73 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051619-01 CN1C=[N+](C)C=C1[C@@H](O)C2=CC=CC=C2 1.596 .7442 -.8644 1.212 -.376 1.463 -1.238 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051674-01 COC1=CC(NC(=O)CSC2=NN=C(CC3=CC=CN3C)N2CCC4=CC=CC=C4)=C(OC)C=C1 1.464 -.4422 -.8211 .8261 3.359 .1891 -2.325 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051678-01 CN1C=CC=C1CC2=NN=C(SCC(=O)NCC3=CC=CO3)N2CCC4=CC=CC=C4 1.945 1.395 -2.633 2.003 1.67 -.2038 .9617 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051681-01 CN1C=CC=C1CC2=NN=C(SCC(=O)NC3=NN=C(C)S3)N2CCC4=CC=CC=C4 2.981 -1.597 .831 1.387 -.5054 .7773 .9135 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051687-01 CN1C=CC=C1CC2=NN=C(SCC(=O)NC3=CC4=C(OCO4)C=C3)N2C5=CC=C(C)C=C5 -.3751 -1.878 .6298 2.847 1.197 -.3883 .9054 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051690-01 CN1C=CC=C1CC2=NN=C(SCC(=O)NC3CCCCC3)N2C4=CC=C(C)C=C4 -2.722 1.011 -2.063 .923 -2.075 -2.102 2.618 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051692-01 CN1C=CC=C1CC2=NN=C(SCC(=O)NCC3=CC=CO3)N2C4=CC=C(C)C=C4 -1.071 .161 -1.923 -1.061 -2.722 -2.906 2.134 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051693-01 CN1C=CC=C1CC2=NN=C(SCC(=O)NC3=NN=C(C)S3)N2C4=CC=C(C)C=C4 1.735 -2.631 -.4503 2.141 -.8322 -.7564 .4602 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051716-01 COCC(=O)NC1=C(OC2=C1C=CC=C2)C(=O)NC3=CC(OC)=CC=C3 -1.679 .1761 -1.909 1.911 1.484 -1.583 -18.25 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051722-01 CC(=O)C1=CC=C(NC(=O)CCC2=C(C)N3N=CN=C3N=C2C)C=C1 .9188 -.9338 .9136 .8929 2.32 1.831 -1.92 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051728-01 CCOCC(=O)NC1=C(OC2=C1C=CC=C2)C(=O)OCC .9284 -.9989 .9915 -1.281 1.566 1.281 -1.858 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051730-01 CCOC(=O)C1=C(NC(=O)C2=CC(OC)=CC=C2)C3=C(O1)C=CC=C3 .2499 -.6657 -1.048 -1.638 .05846 -1.69 -.7233 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051748-01 CCCCCN1C(CN2CCN(CC2)C3=CC=CC(Cl)=C3)=NC4=C1C(=O)NC(=O)N4C -1.049 -2.748 -2.649 -3.35 -2.03 -2.747 2.383 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051749-01 CCCCCN1C(CN2CCN(CC2)C3=C(C)C=CC(Cl)=C3)=NC4=C1C(=O)NC(=O)N4C 1.54 -1.336 -2.988 -2.151 -1.451 -2.16 2.198 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051779-01 O=C(CN1N=C(CC2=CC=CN=C2)C3=C(C=CC=C3)C1=O)N4CCC5(CC4)OCCO5 -2.672 -.8445 1.326 -1.878 -1.597 .05382 -1.108 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051789-01 CN1C(=O)OC2=C1C=CC(=C2)S(=O)(=O)NCCC(=O)NCCC3=CC=C(Cl)C=C3 1.328 -2.161 -1.293 -2.452 -3.301 -1.141 1.205 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051802-01 CN1C(=O)OC2=C1C=CC(=C2)S(=O)(=O)NCCC(=O)NC3=CC=C(C)C=C3 -.8036 .5349 -.1531 -.4996 -1.906 -.5875 .5232 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051811-01 COC1=C(C=CC=C1)N2CCN(CC2)C3=NC4=C(C=CC=C4)N5N=NN=C35 -2.035 -2.723 -1.623 -3.907 -1.5 -7.972 -22.2 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051818-01 CCNC(=O)C1=C(C)NC(C(=O)OCC)=C1C 4.646 4.524 1.528 -3.729 .9076 -2.045 -1.187 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051872-01 COC1=CC2=C(C=C1OC)C3=NC(=NN3C(NCCN4CCOCC4)=N2)C5=CC=CC=C5 -.3115 .07168 -.4852 5.729 -.3653 -1.895 .633 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051884-01 CCOC(=O)C1=CC=C(NC(=O)CN2C=CC=C2)C=C1 2.61 -1.103 -.5229 .4772 .5864 1.926 -2.952 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051897-01 CC[C@@H]1CCCCN1CCCN2C(=S)NC3=C(C=CC=C3)C2=O .4124 -1.795 -.7799 3.126 1.462 .4927 -2.681 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051907-01 FC1=CC=C(C=C1)C2=NN=C3C=CC(SCC(=O)NCC4=CC=CO4)=NN23 -1.482 1.241 2.473 1.226 .4594 -2.495 -.05973 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051915-01 CCOC(=O)CC(=O)CSC1=NN2C(C=C1)=NN=C2C3=CC=C(F)C=C3 1.524 .9594 1.435 .7608 1.77 2.332 -9.918 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051950-01 CCCN(CCC)CC\N=C1\C(=O)C(O)=C1N2CCN(CC2)C(=O)OCC -.3349 -.8301 .01182 -1.196 -.3871 -.3832 .2757 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051962-01 COCCNC(=O)C1=CSC2=C1CCCC2 -.2341 -1.543 -1.579 -1.03 -1.264 .2573 -.2265 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051978-01 O=C(N1CCN(CC1)C2=NC=CC=N2)C3=CSC4=C3CCCCC4 -.2583 -.2986 .7868 .1377 -1.053 1.918 22.85 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051979-01 ClC1=CC=C(C=C1)N([C@H]2CS(=O)(=O)C=C2)C(=O)CC3=CC=CS3 -.08917 -.3375 2.844 .3361 -1.075 -.902 -.4318 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051984-01 CC1=C(C)C=C(C=C1)C(=O)N(CN2CCCC2=O)C3=CC=CC=C3 -.8293 2.335 -.7399 -1.708 -.184 .2626 1.27 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID051996-01 CCCCC(=O)N([C@H]1CS(=O)(=O)C=C1)C2=CC=C(OC)C=C2 3.859 .245 -3.072 -1.377 -2.795 .2191 .3531 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052014-01 O=C(NC[C@H]1CCCO1)C2=CC3=C(CS(=O)(=O)C3)S2 3.929 2.13 -.9827 .01208 1.496 1.11 -2.908 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052015-01 COC1=C(CNC(=O)C2=CC3=C(CS(=O)(=O)C3)S2)C=CC=C1 4.645 2.473 -1.753 -1.03 1.077 -1.419 .9768 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052033-01 COC(=O)C1=CC2=C(C=CO2)N1CC(=O)NC3=CC(OC)=CC(OC)=C3 .9555 1.146 -.4256 -.138 -.5355 -.2653 -.08793 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052113-01 COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)C(=O)N(C[C@H]5CCCO5)C(=O)N4 3.16 -.594 -.3597 3.125 1.579 -.5815 -1.088 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052122-01 CCOC1=CC2=C(C=C1OCC)C(=O)N(CCCCC(=O)N3CCCCCC3)C(=O)N2 2.318 1.224 1.557 1.623 1.659 3.022 1.123 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052129-01 O=C(NCC1=CC2=C(OCO2)C=C1)C3=CC4=C(C=C3)C(=O)N(C5CCCC5)C(=O)N4 2.882 2.206 2.845 1.41 -1.418 -.05172 -.4555 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052130-01 COC1=C(OC)C=C(CCN2C(=O)NC3=C(C=CC(=C3)C(=O)NCCCN4CCOCC4)C2=O)C=C1 -2.069 .5445 .7436 .9033 -.06386 .119 .1955 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052131-01 O=C(NCC1=CC=CO1)C2=CC3=C(C=C2)C(=O)N(CCC4=CCCCC4)C(=O)N3 1.073 1.655 2.827 .5595 -1.877 1.034 -1.952 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052156-01 CC1=CC=CC(=C1)N2N=NC(C(=O)NCC3=CC=CC=C3)=C2N -.2791 -.7912 .118 .007723 -3.003 -2.315 3.304 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052165-01 CCOC1=CC=C(NC(=O)CN2CCN(CC2)S(=O)(=O)C3=CC=C(Cl)C=C3)C=C1 -.6006 1.379 1.056 1.258 -1.812 -4.236 3.315 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052206-01 FC1=CC=CC(CN2C=NS(=O)(=O)C3=C2C=CC=C3)=C1 1.189 1.786 .3294 -1.156 1.161 -.3548 -.002399 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052224-01 CC[C@H](SC1=NC2=C(C=CC=C2)C3=N[C@@H](CC(C)C)C(=O)N13)C(=O)NC4=CC5=C(OCO5)C=C4 2.35 -2.003 3.185 1.742 2.043 3.041 -2.3 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052243-01 FC1=CC=C(CSC2=NC3=C(C=CC=C3)C4=N[C@@H](CC(=O)NCC5=CC=CO5)C(=O)N24)C=C1 1.784 -.373 .4341 -.6852 1.895 2.675 -7.241 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052255-01 CC(=O)NC1=NON=C1NC(=O)CSC2=NC3=C(O2)C=CC=C3 1.116 3.562 1.909 .209 .7748 -1.886 .9735 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052256-01 COC(=O)C1=CC2=C(C=C1)C(=O)N(C3CCCCC3)C(SCC#N)=N2 -.5808 .5246 .668 -.05359 2.657 1.88 -.6389 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052276-01 CN1CCN(CC2=CC(COCC3=CC=CC=C3)=C4C=CC=NC4=C2O)CC1 1.981 4.911 1.842 1.207 -.09702 5.292 -1.14 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052304-01 O=C(N1CCCN(CC1)C(=O)C2=CC3=C(OC2=O)C=CC=C3)C4=CC5=C(OC4=O)C=CC=C5 -2.68 -.8996 .6474 .1568 -1.13 -2.869 3.458 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052331-01 CC[C@](C)(N(CC1=CC=CO1)C(=O)C2=CC=CC=N2)C(=O)NC3CCCC3 -.05664 -1.899 1.196 -1.494 -.8717 -.1614 1.077 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052336-01 COC1=CC=CC(CN2C(=O)CC[C@@]2(C)C(=O)NC3CCCCCC3)=C1 .4347 1.785 1.052 -.7725 1.927 -.1824 -.3516 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052372-01 C[C@H]1CN(C[C@@H](C)O1)C2=CC(=O)N(C(=O)N2)C3=C(C)C=CC(Cl)=C3 4.16 3.251 4.467 3.356 2.068 .4707 4.572 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052374-01 CC1=C(C=C(Cl)C=C1)N2C(=O)NC(=CC2=O)N3CCN(CC3)C(=O)C4=CC=CO4 .5288 .8682 2.82 -.07667 -1.152 -2.504 -.03672 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052389-01 COC1=CC=C(C=C1)N2C(=O)[C@@H](CC(=O)NC3=CC=CC=C3)N(CC4=CC5=C(OCO5)C=C4)C2=O 1.395 .344 .2266 -1.262 1.343 -.3803 .3453 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052425-01 C1CN(CCN1C2=CC=CC=C2)C3=NC4=C(C=CC=C4)N5N=NN=C35 -1.36 -1.316 -1.085 -3.322 -10.8 -38.77 -56.32 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052463-01 CCOC(=O)N1CCN(CC1)C(=O)[C@H]2CC(=NO2)C3=C(OC)C=CC=C3 3.808 1.136 3.373 .7238 2.334 1.469 -2.322 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052487-01 COC1=CC(=CC(OC)=C1OC)C2=NO[C@H](C2)C(=O)NC3=CC=C(C)C=C3 -1.652 .4616 -.8366 .1291 -.9617 -2.313 1.085 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052497-01 COC1=C(OC)C=C(NC(=O)[C@H]2CC(=NO2)C3=CC(OC)=C(OC)C=C3)C=C1 2.681 -.3452 1.766 .1873 .165 1.938 -1.948 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052502-01 COC1=C(OC)C=C(C=C1)C2=NO[C@H](C2)C(=O)N3CCCCCC3 .8889 -.2133 .7978 .6621 1.096 .4398 -.5724 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052528-01 FC1=CC=C(CN2C=NC3=C(N=NN3CC4=CC=C(Cl)C=C4)C2=O)C=C1 1.715 2.421 1.124 .05118 1.332 -.3649 .25 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052531-01 COC(=O)CN1C=NC2=C(N=NN2CC3=CC=C(Cl)C=C3)C1=O .9791 -4.036 -3.399 -1.884 -1.263 2.171 -2.915 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052544-01 CCOC(=O)[C@H](CC)N1C=NC2=C(N=NN2C3=CC=C(C)C=C3)C1=O 1.211 1.803 .744 2.572 -1.287 1.499 -1.399 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052549-01 FC1=CC=C(C=C1)N2N=NC3=C2N=CN(CC(=O)NC[C@H]4CCCO4)C3=O 4.089 3.42 3.295 2.925 5.867 5.619 -3.855 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052566-01 CCOC(=O)CCC1=C(C)N2N=CN=C2N=C1C -1.524 .9455 2.209 -2.937 -.297 -.1863 .4506 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052590-01 OC(=O)CCC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)N[C@@H]3CCCC4=C3C=CC=C4 1.207 -.06868 -.2665 -1.387 .04079 -.02249 29.96 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052644-01 COC(=O)C1=CC(=CC(NC(=O)CSC2=NC(C)=CC(O)=N2)=C1)C(=O)OC -.1148 1.505 .2273 .3021 2.269 2.926 -2.43 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052680-01 N#CC1=C(OC(=N1)C2=CC=CS2)N3CCN(CC4=CC=CC=C4)CC3 4.543 3.255 1.908 3.22 2.684 3.608 -5.491 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052686-01 C[C@@H]1CCC2=NC(NCCO)=NC(=C2C1)C(F)(F)F 2.028 .4983 2.609 -2.077 .9282 .3005 .4099 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052715-01 COC1=CC(Cl)=C(OC)C=C1NS(=O)(=O)C2=C(OC)C=CC(C)=C2 -1.979 .0569 .4426 1.698 -.4322 2.56 -1.47 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052723-01 C[C@@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(N)S2 1.757 3.644 2.781 4.603 .5643 -.6031 -.3285 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052733-01 O=C(NC1=C(C=C(C=C1)N2CCOCC2)N3CCOCC3)C4=CC=CO4 1.099 2.016 2.277 2.884 3.578 2.849 -3.282 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052735-01 O=C(CCCN1C(=O)C2=C(C=CC=C2)C1=O)N3CCCC4=C3C=CC=C4 -4.071 -1.725 -2.296 -.1864 -.938 -2.282 2.356 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052764-01 CC(=O)C1=C(C)N(C(=S)N=C1N2CCN(CC2)C3=CC=CC(Cl)=C3)C4=CC=CC=C4 -.6677 -1.703 1.089 -.2381 2.873 1.948 -1.29 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052770-01 COC1=CC=C(C=C1)N2C(=O)C(=CC3=C2CC(C)(C)CC3=O)C(=O)N4CCCCC4 .2821 -1.126 2.05 -.03789 1.959 1.92 -.8592 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052800-01 C(OC1=C2N=CC=CC2=CC=C1)C3=NC4=C(N3)C=CC=C4 1.529 .6529 .1085 4.534 5.232 2.277 -33.49 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052805-01 CN(C)S(=O)(=O)N1CCN(CC(=O)NC2=C(Cl)C=CC(Cl)=C2)CC1 .06491 1.186 4.348 .4927 3.008 .7826 -2.893 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052823-01 ClC1=C(C=C(Br)C=C1)C2=NC(=NO2)C3=CC=CN=C3 .686 .2035 .61 1.05 -.2897 -.1201 .1446 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052838-01 OC(=O)C1=C(C=CC(NC(=O)C2=CC=CO2)=C1)N3CCCCC3 -1.62 .8518 1.632 3.989 -.2197 .943 -1.208 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052876-01 CN([C@H]1CCS(=O)(=O)C1)C2=NC(=CS2)C3=CC=CC=C3 1.393 .9691 1.688 .6754 3.958 1.196 -17.26 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052886-01 CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCC3=CC=CC=N3 .8326 .624 1.478 1.369 1.058 1.21 -2.293 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052912-01 CN1C(SCC(=O)NC2=CC3=C(C=C2)C4=C(O3)C=CC=C4)=NN=C1C5=CC=CC=C5 .3547 3.703 2.732 2.622 -1.466 -.6757 -3.403 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052915-01 CC1=C(N2CCCC2=O)C(C)=C(C=C1)S(O)(=O)=O -2.46 .02695 -1.265 -.4436 -1.196 -1.941 1.333 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052936-01 CC1=C(C)C2=C(S1)N=C(OC2=O)C3=CC=CO3 -3.239 1.144 -.1524 2.69 -1.223 -.538 -3.327 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052943-01 O=C(CN1C=C(C(=O)C2=CC=CS2)C3=C1C=CC=C3)NC[C@H]4CCCO4 -1.189 .9124 -1.181 4.356 .9098 5.669 -6.049 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID052962-01 O=C(N[C@@H](CC1=CC=CC=C1)C(=O)N2CCN(CC2)C3=CC=CC=N3)C4=CC=CO4 .09076 -.04618 2.031 1.074 1.109 -.2997 -.7203 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053042-01 CS(=O)(=O)N[C@H]1[C@H](N2CCOCC2)C3=CC=CC4=CC=CC1=C34 -2.293 .347 1.078 -.3092 -3.597 1.818 32.65 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053071-01 N#C\C(=C/NC1=CC2=C(OCCO2)C=C1)C3=NC4=C(N3)C=CC=C4 4.497 .8008 2.83 3.134 -3.295 -43.26 -76.83 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053076-01 SC1=NN=C(CC2=CNC3=C2C=CC=C3)O1 5.641 6.177 5.839 5.121 2.56 2.628 5.541 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053110-01 CSC1=CC=CC(NC(=O)CSC2=NN=C(C)S2)=C1 -1.72 .1772 .7995 2.123 .6398 .889 -.7784 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053161-01 BrC1=CC=C(C=C1)N2O[C@@H]3[C@@H]([C@H]2C4=CC=CN=C4)C(=O)N(C5CCCCC5)C3=O .4786 .6466 1.615 .5875 -1.337 -.6869 1.498 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053212-01 CC[C@]1(C)C[C@@H](CCO1)C2=CSC(N)=N2 -.09367 -.007459 1.07 2.233 -1.725 1.572 -.8929 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053223-01 CN(C)C(=O)NC1=C(F)C=C(F)C=C1 -.6577 .6072 .197 .4974 .9311 -.6194 -.9419 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053234-01 CCC1=CC(C(=O)OC)=C(NC(=O)C[C@@H]2NCCNC2=O)S1 .9296 1.953 .1436 -.2665 3.609 3.096 -3.854 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053255-01 CN1CCN(CC(=O)NC2=C(C=C(Cl)C=C2)C(=O)C3=CC=CC=C3)CC1 -.02729 -.6371 .5375 -.07574 .8562 .228 .07452 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053264-01 COC1=NC(NC23CC4CC(CC(C4)C2)C3)=NC(N)=N1 .3523 2.445 1.337 2.239 1.608 -6.067 -45.84 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053267-01 CCOC1=CC(C)=C(C=C1C)S(=O)(=O)N2CCCC2 -1.848 .06272 .1211 -.9483 -2.554 -.2344 -.1636 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053279-01 COC(=O)C1=C(CN2CCN(C)CC2)NC(=O)N[C@@H]1C3=C(C)C=CC(C)=C3 -.4924 -.2346 -.3116 -.561 -.3691 2.015 -1.047 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053284-01 CC[C@H](NC(=O)CN1C=NC2=C1N(C)C(=O)N(C)C2=O)C3=CC=CC=C3 .4776 1.173 -.9268 .9155 .05162 1.623 -.8074 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053306-01 CC1=CC(NC(=O)C2=CC=CS2)=C(NC(=O)C3=CC=CO3)C=C1 .8498 4.206 .5546 -1.175 -3.327 1.522 1.384 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053343-01 COC(=O)[C@](O)(CC(=O)NC1=C(F)C=C(Cl)C=C1)C(F)(F)F 3.421 1.384 3.91 2.47 5.861 .4538 -2.757 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053375-01 OC1=CC=C(C=C1)\N=C/C2=C(O)CCCC2 -1.261 .4988 .6136 1.611 1.245 2.33 -10.62 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053397-01 CN(C1=C(C=CC=C1)C(=O)NC[C@H]2CCCO2)S(C)(=O)=O .3237 .5271 1.236 1.747 1.7 -.6741 .8723 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053399-01 CS(=O)(=O)N(CC(=O)NC1=CC2=C(OCCO2)C=C1)C3=CC4=C(OCO4)C=C3 2.018 1.905 2.575 2.219 1.296 .2769 -.07464 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053484-01 CC1=CC=C(C=C1)S(=O)(=O)NCCCNC(=O)N2CCOCC2 -2.455 -1.558 .2517 .4639 -1.934 -.6659 1.384 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053500-01 C[C@H](N1C(=O)C2=C(C=CC=C2)C1=O)C(=O)NC3=NC(C)=CC(C)=N3 .1006 .9555 .8605 2.345 1.027 1.455 .9763 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053526-01 CC1=CC=C(C=C1)N2C(=S)SC(C(=O)N3CCCCC3)=C2N -.4613 -.6796 -1.266 1.301 1.889 1.472 -2.178 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053536-01 CC1=CC2=NC(NC3=NC4=C(C=N3)C(=O)CCC4)=NC(C)=C2C=C1 .4248 .9345 2.48 2.847 2.634 -.2511 -1.703 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053549-01 CC1=NNC(SCC2=C(Cl)C=CC=C2F)=N1 -.452 -3.644 -2.443 -.3513 1.347 6.907 41.49 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053576-01 CC1=CC2=C(S1)N=C(SCC(=O)C3=CC=CS3)N(CC=C)C2=O .6215 .5658 .637 -1.234 1.914 -1.188 .2041 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053583-01 C=CCN1C(=O)C2=C(SC=C2C3=CC=CO3)N=C1SCC(=O)NC[C@H]4CCCO4 1.187 -.6304 1.771 2.757 3.63 2.31 -5.42 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053586-01 O=C(CN1CCOCC1)NC2=CC=C(OC3=CC=CC=C3)C=C2 -.8356 2.072 -.4692 -.02119 -.2369 -.001888 -.9751 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053602-01 CC(C)C(=O)NC1=CC2=C(OC(=N2)C3=CC(C)=C(C)C=C3)C=C1 -.1456 1.802 -4.106 -23.17 -57.17 -83.71 -73.99 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053617-01 CCN1C(CC(=O)NC2=CC=CC=C2)=NN=C1SCC(=O)NC3=C(C=CC=C3)C(=O)OC .3917 3.451 1.622 1.526 -.1618 -.3241 -.4696 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053622-01 CCC1=CC=C(C=C1)N(CC(=O)NC)S(C)(=O)=O .1622 1.918 1.121 .7794 2.508 .5278 -2.154 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053623-01 ClC1=C(NC[C@H]2CCCO2)C(=O)N(CCC3=CC=CC=C3)C1=O -2.097 .4276 -2.279 2.587 .2892 2.21 -2.427 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053633-01 O=C(CSCC1=CC=CC=C1)N[C@@H]2CCSC2=O -1.742 1.616 .3016 1.264 -1.294 1.907 -.5789 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053641-01 CCOC(=O)COC1=C(C=C(Cl)C=C1)[C@@H]2NC(=O)NC(C)=C2C(C)=O -2.286 .6101 1.878 1.577 .2088 -.6781 -.4989 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053654-01 CN(C1=CC(NC(=O)C2=C(C=CC=C2)N(C)S(C)(=O)=O)=CC=C1)S(C)(=O)=O 2.527 4.041 1.808 -.1693 -.82 .1813 .5518 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053662-01 COC1=CC(=C(OC)C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NCCC3=CC(OC)=C(OC)C=C3 -1.765 1.795 -.4296 -.271 1.023 .8357 -.5324 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053773-01 COCCC(=O)NC12CC3CC(CC(C3)C1)C2 3.702 2.014 .05652 2.937 1.319 1.943 -2.017 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053777-01 CCC1=CC=C(CN(C)CCC2=NC=CC=C2)C=C1 .5336 .03957 -.4282 -1.018 1.732 -.6214 .153 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053793-01 CC1=CC=C(C[C@@H]2CC(=O)N(C2=O)C3=CC=C(Cl)C=N3)C=C1 .2393 .138 -.0813 -.1195 .451 2.142 -.4416 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053862-01 COC1=CC2=C(OC(=O)C(=C2)C(=O)N3CCN(CC3)C4=C(C)C=CC=C4)C=C1 -2.104 .08162 2.574 5.577 3.24 -1.308 -27.75 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053863-01 CCOC(=O)CSC1=NN=C(O1)C2=C(OC)C=CC=C2 -.0235 1.048 1.163 3.057 3.294 2.694 -2.647 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053866-01 CN1C=NC2=C1C=CC(NCC3=CC=C(C)C=C3)=C2 .1311 .4798 1.957 2.899 1.416 6.284 -5.717 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053893-01 FC(F)(F)C1=CC(=NC(SCC(=O)N2CCCC3=C2C=CC=C3)=N1)C4=CC=CO4 2.623 2.225 1.301 2.079 -.7687 -.7523 -.3197 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053897-01 CC1=CC=C(SC\C(O)=C(\C#N)C2=NC3=C(S2)C=CC=C3)C=C1 -.6098 1.32 1.419 .2872 -.2266 .5017 -.9672 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053899-01 CC1=CC=CC(=C1)N2C(N)=CC(=O)N=C2SCC(=O)NC3CCCCC3 -.8095 -2.092 -2.128 .1327 -.6783 -2.76 1.154 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053901-01 CC1(C)[C@]2(C)CC[C@]1(OC2=O)C(=O)NCC3=CC=CN=C3 -2.714 1.539 1.319 2.172 1.928 .8335 -1.957 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053913-01 CC(=O)C1=C(NC2=NC(C)=CC(C)=N2)N=NN1 1.678 3.75 2.561 3.313 1.911 .6232 -1.467 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053943-01 NC1=C(C=CC=C1)\N=C2\C[C@H](CC(O)=C2)C3=CC=CO3 -1.669 -.641 1.281 2.092 2.093 -2.03 -1.022 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053955-01 COC(=O)C1=CC(NS(C)(=O)=O)=C(C=C1)C(=O)OC -1.079 -1.74 -.9477 2.068 -.2239 3.819 -2.7 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053959-01 O=C(NC1=CC2=C(OCO2)C=C1)OC3=CC=CC=C3 1.38 -.8112 1.392 3.364 6.128 4.367 -41.45 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053973-01 COC1=CC=CC(OCCNC(=O)C2=CC(OC)=CC=C2)=C1 -.3556 1.692 -.7496 .3737 .2914 -1.953 .7536 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053981-01 CC1(C)CC(=O)C2=C(C1)N(C(=O)C(=C2)C(=O)NCC3=CC=CO3)C4=CC=CC=C4 1.119 .9113 -.992 -.2902 .7358 -.1374 -.4276 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053984-01 CC1=CC=C(C=C1)S(=O)(=O)NCC2=NC3=C(C=CC=C3)C(=O)N2N -1.059 1.995 .9659 -.4239 -1.121 -1.237 1.271 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID053988-01 CC1=CC=C(NC2=NC(N)=NC(CN3CCN(CC4=CC5=C(OCO5)C=C4)CC3)=N2)C=C1 -2.072 -.3004 -.9561 1.47 1.657 2.459 -19.01 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054023-01 O=C1N(C(=O)C2=C1C=CC=C2)C3=NC(=CS3)C4=CC=CS4 1.292 -1.289 1.752 1.455 -.6421 -19.46 -64.16 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054048-01 ClC1=C(C=C(NC(=O)COC2=CC=CC=C2)C=C1)C3=NC4=C(O3)C=CC=N4 -.08521 -1.158 -.8865 -.6606 -1.998 -.706 .9219 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054059-01 FC(F)(F)[C@@]2(NC(=O)C1=CC=CS1)NC(=O)N(CC3=CC=CN=C3)C2=O .9874 -.5788 -.7598 -1.65 -2.859 .3983 2.497 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054075-01 O=C(NC1=CC=CC(=C1)C(=O)N2CCCCCC2)C3=CC=CO3 2.769 -.5163 -.547 .4429 .9611 -1.297 1.197 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054100-01 CCNC(=O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C .2832 .9168 .6729 -.6479 -.9631 -.5045 1.539 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054109-01 CC(C)(C)C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)O1 -1.887 .6862 1.538 .3255 2.196 4.584 -8.447 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054123-01 COC1=C(Br)C=CC(=C1)S(=O)(=O)N2CCN(CC3=CC=CC=C3)CC2 3.53 -2.351 .3659 -1.941 -1.797 -5.371 4.98 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054134-01 CC(C)(C)OC(=O)N1CCC[C@H]1C(O)=O 1.488 -2.235 -1.19 -1.431 -2.426 .8562 1.765 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054194-01 CCOC(=O)C1CCN(CC1)C(=O)NC2=CC(OC)=C(OC)C=C2 .8377 .5521 .07957 .6326 -.2184 -.2441 .08455 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054209-01 CC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)NCC3=CC=CO3 .6643 -.07486 2.179 2.327 .8143 -1.984 -22.67 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054220-01 FC1=CC=C(C=C1)C(=O)N2CCN(CC3=C(Br)C=CC=C3)CC2 1.409 1.538 .4702 .9097 .9126 7.296 24.23 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054233-01 COC1=CC=C(OC)C2=C(C)C=C(N=C12)N3CCN(CC3)C(=O)C4=CC=C(F)C=C4 -1.518 .7176 .3475 1.387 1.829 -2.991 -30.17 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054235-01 COC1=CC=CC2=C1OC(=O)C(=C2)C(=O)N3C=CC(C)=N3 .7292 2.893 .3444 2.246 2.107 6.607 -7.952 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054323-01 OC(=O)C1=C(O)C2=C(Cl)C=CC=C2C=C1 4.248 -.6406 -1.208 1.048 -4.676 8.513 65.44 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054325-01 O=C(CC[C@H]1COC2=C(O1)C=CC=C2)NCC3=CC=CO3 5.82 2.148 .6092 1.432 -2.761 -.4531 1.412 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054348-01 COC1=CC(OCCN2C=CN=C2)=CC=C1 1.392 -.683 .726 .7495 -1.629 .7952 1.242 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054371-01 COC1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC(=C(Cl)C=C3)C(F)(F)F 1.892 -1.877 2.669 1.648 2.133 .3272 -.3692 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054376-01 CCN1CCN(CC1)C(=O)CC2=COC3=C2C(C)=CC(C)=C3 5.021 -.9341 3.454 3.235 2.924 .7161 -1.229 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054405-01 CCN(CC)C(=O)CN1C=NC2=C(C(C)=C(S2)C(=O)OC(C)C)C1=O -.2039 -2.347 1.155 3.465 1.171 -.6553 -.3361 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054426-01 CCOC(=O)C1=C(C)NC2=CC(Br)=C(O)C=C12 .9003 -.9939 .2382 -.09027 -8.243 -41.02 -81.74 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054440-01 C(N1C=CN=C1C2=CC=CO2)C3=CC=CC=C3 -.03235 -2.142 -1.902 -.06681 -.9102 3.16 -.7415 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054443-01 CC(C)N(CC1=NC(=NO1)C2=CC(C)=CC=C2)S(=O)(=O)C3=CC=C(Cl)C=C3 -2.578 -2.622 .8987 -.6704 -2.171 -2.13 2.543 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054457-01 O=C(NC1=C(C=CC=C1)N2CCCC2)C3=CC4=C(O3)C=CC=C4 2.777 2.023 .5398 -1.634 1.904 -3.333 -51.67 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054476-01 O=S(=O)(N1C(CC2=CC=CC=C2)=NC3=C1C=CC=C3)N4CCCCC4 1.528 -1.843 1.626 .7023 -.3268 -2.021 1.291 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054487-01 CCOC(=O)C1=C(C2=NN=CN2C3=CC=CC=C3)C(=O)C4=C(O1)C(O)=C(O)C=C4 .455 -1.361 -.117 2.102 -1.229 -1.882 .2181 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054489-01 CCCN1C(=O)[C@@](O)(CC(=O)C2=CC3=C(OCCO3)C=C2)C4=C1C=CC=C4 .2474 2.149 -.9127 -.09479 -1.512 1.715 14.49 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054504-01 CC1=CC=CC(N2C(=S)NC(=O)C=C2N)=C1C -2.231 -1.018 -1.3 3.817 -.4622 -1.851 .7685 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054512-01 CC1=CC=C(C=C1)C(=O)C2=CN=CC(Br)=C2 2.246 -1.523 1.198 .8779 2.843 -1.142 -1.42 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054532-01 O=C(CCN1C=NC2=C(C=CC=C2)C1=O)NC3=CC4=C(OCCO4)C=C3 -1.501 .05563 -.1738 1.917 2.377 2.057 -1.55 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054558-01 ClC1=CC(=CC=C1)N2N=NN=C2SCCCC#N .409 -1.658 -.3374 2.035 -.372 -.8983 11.92 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054607-01 COC(=O)C1=CC2=C(C=C1)C(=O)N(CCN3CCOCC3)C(=S)N2 1.502 -.9327 2.932 -1.224 1.226 .1579 -1.352 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054613-01 COC1=C(Cl)C=C(C=C1)S(=O)(=O)N2CCC[C@H](C2)C(O)=O -2.522 -2.407 1.424 .8967 -3.668 -.8326 1.442 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054622-01 O=C(N1CCN(CC1)C2=C3OC4=C(C=CC=C4)C3=NC=N2)C5=CC=CO5 2.119 -.6891 1.166 1.662 1.677 .6966 -31.45 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054624-01 CCCC(=O)NC1=NN=C(COC)S1 .929 -.2251 2.33 2.872 -.4589 -1.484 -.8584 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054635-01 CCC1=CC2=C(OC=C(C2=O)C3=CC4=C(OCCO4)C=C3)C=C1OC(=O)C5=CC=CO5 .32 -2.613 -1.455 -7.633 -16.93 -70.61 -60.73 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054646-01 CC1=CC(C)=C(C=C1)C2C(C#N)=C(N)SC(N)=C2C#N 2.168 .0008807 -.4648 1.689 1.744 -1.902 1.991 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054680-01 ClC1=CC=C(CN2C3=C(C4=NC=NN4C2=O)C5=C(CCCC5)S3)C=C1 -4.065 -2.21 1.947 3.47 2.916 3.963 -8.889 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054687-01 O=C(N1CCN(CC1)C2=CC=CC=C2)C3=C(C=CC=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5 -1.54 .2988 -3.534 -1.71 -1.448 -.924 3.895 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054700-01 CC1=C(C=C(O1)C2=CC3=C(OCCO3)C=C2)C(O)=O -.7127 -1.657 -.03644 1.382 2.802 5.568 -3.01 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054701-01 CCOC(=O)N1CCN(CC1)C(=O)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC(C)=C(OC)C=C3 1.967 1.192 -.2086 1.271 .9731 -2.194 2.977 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054703-01 CC1=NC2=NC(CC3=CC=CC=C3)=NN2C(O)=C1Cl -.9678 .4532 1.375 .9807 1.762 4.619 -1.786 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054765-01 CN1C2=C(C=C(C)C=C2)C3=C1[C@@H](CCC3)C(N)=O 2.489 1.34 .7 2.059 .1504 -.4245 1.32 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054801-01 NC1=C(SC(=S)N1CC=C)C(=O)NCC2=CC=CN=C2 -.6559 -.8067 1.795 1.331 .9344 .2439 -.9811 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054824-01 CC(C)N(CC1=NC(=NO1)C2=CC(C)=CC=C2)C(=O)C3=CC=C(Br)O3 -1.274 -.4662 2.011 .193 -1.714 -3.497 3.303 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054864-01 CCOC(=O)[C@@H]1CCCN(C1)C(=O)C2=C3N=C(C=C(C(F)F)N3N=C2)C4=CC=C(C)C=C4 -.01798 -2.107 -.2042 -1.4 -1.028 .7692 .2291 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054866-01 C[C@H](O)C1=C(NC(=O)C2=C3N[C@H](C[C@@H](N3N=C2)C(F)(F)F)C4=CC=CO4)C=C5OCOC5=C1 -1.228 -.4796 -.4419 -.7408 .9191 -.7505 -.739 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054888-01 COC1=C(C=C(C)C(C)=C1)S(=O)(=O)N2CCN(CC3=CC4=C(OCO4)C=C3)CC2 .4899 -1.042 -.4694 1.879 -.556 -1.804 .8651 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054891-01 CN1C(SCC(=O)NC2=NC=CS2)=NN=C1C34CC5CC(CC(C5)C3)C4 .7541 -.665 2.006 .6538 2.782 2.787 -2.464 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054911-01 NC1=C(NCC2=CC=CC=C2)C3=C(OC1=O)C=CC=C3 -.6915 .2947 3.145 -1.673 1.332 3.354 -3.156 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054924-01 NC1=CC(N)=NC(SCC(=O)NC2=C(Cl)C=C(Br)C=C2)=N1 .7581 -.1207 1.114 .471 .9331 2.001 .295 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054939-01 CCOC(=O)C1=C(N)N2C(=C1)C(=O)C3=C2C=CC=C3 .8739 -3.006 1.881 2.273 .2325 -24.08 -28.21 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054953-01 CC1=NN(C\C=C/CN2N=C(C)C=C2C)C(C)=C1 -.1713 -1.188 1.213 .7356 -.8354 .788 -.7539 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID054961-01 CCOC1=C(OC)C=C(C=C1)C2=C(C#N)C(N)=NC3=C2C(=O)N(C)C(=O)N3C .9694 1.078 .8493 -.5709 -1.199 .9562 .1725 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055009-01 CN1C2=C(N(C[C@H](O)CNC3=CC=C(Br)C=C3)C=N2)C(=O)N(C)C1=O .9055 -1.228 -1.587 3.516 -.6176 -.3789 .05554 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055014-01 COC1=NC(OC)=NC(NCCC2=CC(OC)=C(OC)C=C2)=N1 -.856 -2.13 .2899 1.066 1.569 .2984 -1.62 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055025-01 CC(C)OC(=O)C1=CC=C(NC2=NC(C)=CC(O)=N2)C=C1 2.493 1.705 1.777 3.037 1.788 -.2541 -2.165 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055035-01 C=CC[C@H](NCC1=CC=CC=C1)C2=CC=CO2 .3429 -3.665 -.4516 -3.16 -1.846 1.435 1.178 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055042-01 COC1=C(C)C=C(C=C1)S(=O)(=O)N(C)CC(=O)NCC2=CC=CN=C2 .7038 .2921 .08086 -.8274 .1661 -.2319 1.755 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055043-01 CCOC(=O)C(SC1=NC2=C(N=N1)C3=C(C=CC=C3)N2CC)C(=O)OCC -4.16 -1.264 2.402 .7679 -.3555 4.496 -5.742 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055060-01 COC(=O)CCN(C(=O)C1=CC2=C(OCO2)C=C1)C3=CC=CC=N3 1.628 -.2408 -1.284 -.5565 .9138 1.287 2.457 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055069-01 CCCC1=CC(=CS1)C(=O)N2CCN(CC2)C3=C(C)C=CC=C3 1.409 2.019 1.018 2.644 -.0007592 -1.242 -.3507 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055087-01 O=C(COC1=CC=C(C=C1)S(=O)(=O)NC2CCCC2)N3CCCCCC3 -1.661 -2.391 -.008839 2.133 .1375 .5854 -.7574 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055117-01 CCN1C(SCC(=O)NC2=C(CC)C=CC=C2C)=NN=C1C3=CC4=C(O3)C=CC(Br)=C4 3.347 1.355 .3692 1.932 .8512 .07466 .9088 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055131-01 BrC1=CC=C(O1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NCCC3=CC=CC=C3 -.4961 -1.041 2.064 .06955 -.08557 -2.156 1.875 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055145-01 ClC1=C2N=CC=CN2N=C1C(=O)N3CCN(CC3)C4=CC=CC=C4 -.7384 -4.191 -1.42 -.9672 -2.525 -.5775 3.235 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055151-01 CCOC(=O)C1=C(C)NC(=O)N[C@@H]1[C@H]2CCC=CC2 .04863 -.39 -.7661 .192 -1.393 2.016 .5701 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055178-01 COC(=O)NC1=NC2=C(S1)C=CC=C2C .9306 1.185 1.689 1.089 -1.032 .821 -.3394 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055219-01 COC1=C2C=CC=C(C2=CC=C1S(=O)(=O)N3CCCCC3)S(=O)(=O)N4CCCCC4 .3822 .2361 -.8956 .4871 1.868 .7113 -1.207 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055240-01 CC1=C(C=CC=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(OC(=O)C=C4)C=C3 -.6009 1.315 .02689 -.5147 -3.032 -3.065 3.465 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055315-01 CCOC1=CC=C(C=C1)C2=CN(N=C2N)S(=O)(=O)C3=CC=CC4=NSN=C34 .9819 .2737 -.6614 3.174 4.722 18.08 41.87 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055352-01 O=C(NC1=NOC=C1)C2=CSC3=C2CCCC3 -.3541 -.1571 .06583 1.07 2.188 4.075 -1.66 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055356-01 COCCCN1C(CCC(O)=O)=CC=C1C2=CC=C(F)C=C2 1.811 .8601 4.022 1.969 1.35 -.8507 .003421 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055358-01 COC1=C(OC)C=C(C=C1)C2=NOC(=N2)C3=C(C=CC=C3)C4=CC=CC=C4 -.6124 -2.029 -1.687 1.342 -.3622 -1.951 .9658 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055363-01 CC1=C(OCC(=O)N2CCOCC2)C=CC(=C1)S(=O)(=O)N3CCCC3 .1558 -2.414 -.1178 -.6431 -1.046 .796 -.6318 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055369-01 C[C@H](NS(=O)(=O)C1=CC=C(OCC(=O)N2CCOCC2)C=C1)C3=CC=CC=C3 -1.932 -1.916 -.8918 -.4821 -.4136 -1.031 .6575 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055380-01 CC1=CC(=NO1)C(=O)NCCCC2=CC=CC=C2 .3449 -2.308 -1.576 -.8477 .2462 .3609 -.3548 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055399-01 O=C1N\C(=C/C2=CC=CC=C2)C3=C1C=CC=C3 .9262 -.2603 -.1973 -6.999 -29.64 -69.01 -86.3 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055427-01 CCOC(=O)C1CCN(CC1)C(=O)C2CCN(CC2)S(=O)(=O)C3=C(Cl)C=CC(Cl)=C3 10.12 -.3688 .4871 -4.505 -6.901 -4.219 7.316 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055435-01 O=C(NC1=CN(N=C1)C23CC4CC(CC(C4)C2)C3)C5=NOC(=C5)C6=CC=CC=C6 .9292 1.193 2.156 -.03118 -2.178 -2.416 4.051 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055468-01 CC1=CC=CC(OCCN2C(NC(=O)C3=CC=CO3)=NC4=C2C=CC=C4)=C1 .763 -1.454 -1.994 -.3281 -.1367 -.2313 1.048 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055469-01 COC1=C(C=CC(=N1)C2=CC=CC=C2)C3=NOC(=N3)C4=CC=CO4 -.2236 -.05651 .1609 .8526 .6508 -.9792 -8.812 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055471-01 O=C(CN1CCOCC1)N2CCN(C2)S(=O)(=O)C3=CC=CC=C3 2.232 -1.129 -1.594 2.741 1.692 .8408 -.5772 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055532-01 CC1=CN2C=C(N=C2C=C1)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4 .8312 .3389 1.174 .08457 -.6787 -.3458 .3539 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055572-01 O=S(=O)(NC1=CC=CC=N1)C2=CC=C(C=C2)C3CCCCC3 -.3564 -.1924 -.4384 -1.107 1.284 .148 -1.334 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055584-01 CCN1CCN(CC2=CC=C(OC(F)(F)F)C=C2)CC1 1.235 -2.434 .9574 -1.474 1.451 -1.373 .549 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055618-01 COC1=NC(C#N)=C(O1)N2CCOCC2 -.4884 -.03269 -1.326 -1.947 -2.366 -1.293 1.693 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055619-01 OC1=C2N=CC=CC2=C(Cl)C=C1CN3CCN(CC3)C4=CC=CC=N4 .5985 1.735 -1.059 .5518 -2.557 4.476 32.6 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055646-01 COCCCNS(=O)(=O)C1=CC=C(OC)C(Cl)=C1Cl -.8442 -.2003 -1.368 -3.879 -.2658 9.643 42.82 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055658-01 COC1=CC(OC)=C(NC2=C3C=CC=CC3=NC(=N2)N4CCCC4)C=C1 -2.18 .5584 .3965 -.694 2.064 3.961 -3.155 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055659-01 C[C@H](NC(=O)[C@@H]1CC=CC[C@H]1C(O)=O)[C@@H]2C[C@@H]3CC[C@H]2C3 -.006238 -1.522 -.8039 -.2216 -.9605 -.6256 1.35 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055692-01 COC1=C(OC(C)=O)C=CC(=C1)[C@H]2C(C(=O)N3CCOCC3)=C(C)N=C4CCCC(O)=C24 3.928 4.075 2.84 2.258 3.53 2.554 -.6472 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055696-01 C=CCNC(=O)[C@@H]1CN(C(=O)C1)C2=CC=C(OCC(=O)NC3=CC=CC=C3)C=C2 2.008 -1.282 .3671 .1391 1.469 2.49 -.05278 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055703-01 COC1=CC(=CC(Br)=C1OC)C(N)=O .3925 .1218 3.234 3.878 4.937 2.582 -4.389 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055709-01 CCC1=CC(C(=O)OC)=C(NC(=O)CCC(O)=O)S1 1.36 .0312 .3645 2.935 4.823 5.862 -7.224 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055736-01 CCOC(=O)COC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=NC=C2 .3518 1.351 2.695 1.661 -.5182 -.65 1.071 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055742-01 CCOC(=O)COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)OCC 1.081 1.593 -1.675 3.335 -.3959 1.424 -1.194 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055743-01 CCOC1=C(C=CC=C1)N2CCN(CC2)C(=O)NC3=CC=CC(Cl)=C3 -.7119 1.99 .2866 -1.709 1.716 -1.525 -.9813 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055749-01 CCS(=O)(=O)N1CCN(CC1)C2=C(F)C=CC=C2 -.1525 -3.031 -3.099 .2119 .4795 .7919 -1.221 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055758-01 OC1=NC(O)=C(COCC2=CC=CC=C2)C=N1 -.426 3.035 -.4484 .01765 2.661 -.4248 1.479 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055761-01 CC1=NN=C(SCC2=CC(OC3=CC=CC=C3)=CC=C2)N1N .9744 -.7175 .0584 .5664 -.5951 -.2935 .3785 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055777-01 C1C2CC3CC1CC(C2)(C3)C4=NC(=NO4)C5=CC=CN=C5 -2.362 1.667 .7409 -5.151 -4.791 -3.013 -12.95 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055796-01 O=C(NCC1=CC=CS1)C2=CC=NC=C2 .2308 -3.72 -.7369 -5.196 -.4089 -1.628 3.798 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055802-01 COCCCNC(=O)C1=CC=C(C=C1)N(C)S(=O)(=O)C2=CC=C(OC)C=C2 -4.326 -3.252 -2.278 -.2484 -.1367 -3.25 3.776 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055950-01 CSC1=NSC(SCC(=O)N2CCC3=C2C=CC=C3)=N1 -3.804 -.8456 1.399 .5325 -1.408 -2.155 1.063 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055955-01 COC1=C(OCCSC2=NC(C)=CC(O)=N2)C=CC(\C=C/C)=C1 -1.242 .4786 .09068 1.367 4.24 3.538 -8.838 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055956-01 CC1=CC(NS(=O)(=O)C2=CC=C(NC(=O)CCN3C(=O)C4=C(C=CC=C4)C3=O)C=C2)=NO1 1.221 3.804 2.957 -1.121 .06502 -.8604 1.449 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055957-01 OC(=O)C1=C2C=CC=CC2=NC(=C1)C3=CC=CO3 .05641 4.23 4.334 -.0261 3.701 6.522 -4.313 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055961-01 CCOC(=O)C1=C(NC(=O)COC)SC(C(C)=O)=C1C 2.919 2.228 6.695 3.183 1.809 3.299 -2.179 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055963-01 CN(C)C(=O)COC1=C(C)C2=C(C=C1)C(C)=C(C)C(=O)O2 1.661 1.478 2.474 2.285 4.233 4.695 -1.65 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055969-01 CN(C)S(=O)(=O)C1=C(Cl)C=C(Cl)C(=C1)C(=O)NC[C@H]2CCCO2 -.2034 -.9397 -1.53 1.079 -1.82 .7638 .01058 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID055970-01 SC1=NN=C(CC2=NC3=C(N2)C=CC=C3)N1CC=C .03318 .5822 -2.403 -.1937 -1.679 2.84 -.8967 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056022-01 CCOC(=O)[C@@H]1[C@@H](CC2=C([C@H](C3=CC=CC=N3)\C(=C(\O)OCC)C(C)=N2)C1=O)C4=CC=CO4 -.477 .3019 .4053 -1.545 -.3781 2.86 .5401 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056052-01 CCOC(=O)CC(=O)CSCC(=O)NC1=CC=C(C)C=C1 1.587 -.3142 2.077 .6801 1.258 .9178 -1.029 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056062-01 CC1=C(NC(=O)C2=C(Cl)C=CC(=C2)N3C=NN=C3)C=CC=C1C4=NC5=C(O4)C=CC=C5 .8917 -.487 .6855 -4.018 -26.76 -68.34 -68.96 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056064-01 COC1=CC=C(C=C1)C(=O)NCCC2=NN=C(SCC(=O)NC3=CC=CC=C3)N2C -2.304 2.439 2.511 2.276 4.611 4.972 -8.442 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056083-01 COC1=CC2=C(C=C1)C=C(C(=O)NCC3=CC=CO3)C(=O)O2 2.479 1.871 -.01446 1.379 2.728 -3.778 -14.15 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056090-01 COC(=O)C1=C(NC(=O)CN2CCOCC2)C=C(OC)C(OC)=C1 -.8519 .5724 1.108 -1.586 .4784 -.5685 -.02637 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056122-01 COC1=C(NC(=O)N[C@@H](C)C2=CC=NC=C2)C=C(Cl)C=C1 .1417 .5258 1.469 .2763 1.784 .5532 -1.685 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056143-01 C[C@H]1CN(C[C@@H](C)O1)C2=C(N=C(O2)C3=CC=CO3)S(=O)(=O)C4=CC=CC=C4 -2.73 1.661 -.579 -2.65 1.962 -.9989 1.009 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056155-01 C[C@H]1CCC2=C(C1)SC(NC(=O)C3=CC=CO3)=N2 -3.645 -3.916 -7.055 -33.15 -62.05 -87.64 -93.4 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056173-01 CCN1C(COC2=C(C=CC=C2)C(N)=O)=NC3=C1C=CC=C3 -.2349 -2.303 -.7765 1.207 3.829 4.519 -3.992 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056208-01 CCOC(=O)C1=C(C)C(C#N)=C(NC(=O)CSC2=NNC=N2)S1 -1.822 .6102 -1.244 -.5371 1.819 1.474 -2.114 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056237-01 CC1=CC2=C(C=C1)N(CCN3CCOCC3)C4=C2N=C5C=CC=CC5=N4 .9146 .2329 1.964 .5092 -6.365 -41.94 -75.47 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056253-01 C[C@@H]1CC2=C(C=CC=C2)N1C(=O)C3=CC4=C(C=C3)N(C)N=N4 1.032 .6138 -1.036 -1.962 .7754 -2.046 1.607 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056282-01 CC1=CC(C)=NC(SCC(=O)N2CCC(CC2)C(N)=O)=N1 1.654 -2.347 .05001 1.814 .6427 1.313 -1.695 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056298-01 C[C@@H]1CCC2=C(C=C(F)C=C2)N1S(=O)(=O)C3=CC=CS3 -.05705 -2.753 -.3701 -1.818 -1.226 -2.943 2.258 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056322-01 NC1=C(C=CC(=C1)C(O)=O)N2CCCCCC2 -.382 .1961 1.143 -.06108 .3862 -.3808 .3801 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056349-01 CC1=NN=C(SCC(=O)NC2=NC(C)=CS2)S1 1.554 1.742 .9089 -.4003 -3.439 1.121 1.296 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056374-01 CC1=C(C2=NSN=C2C=C1)S(=O)(=O)NCC3=CC=CN=C3 1.477 -.1042 -.5357 -2.513 -1.562 -.2969 9.027 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056399-01 O=C(CN1C=C(C(=O)COC2=CC=CC=C2)C3=C1C=CC=C3)NCC4=CC=CO4 1.952 .3196 1.346 -.118 2.12 3.072 -1.836 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056429-01 O=C(N1CCCCC1)C2=CN(N=C2C3=CC=NC=C3)C4=CC=CC=C4 -.3954 -.6414 .3617 -3.594 -.6797 1.022 .551 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056459-01 COC(=O)COC1=CC=CC(NC(=O)C2=CC=CS2)=C1 3.806 1.689 .7773 2.912 4.195 6.271 -6.223 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056464-01 O=C(N1CCN(CC1)C2=CC=CC=C2)C3=CC=C(COC4=CC5=C(CCC5)C=C4)O3 -2.177 .4257 2.211 -1.904 -.891 1.245 .4433 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056467-01 FC1=CC=CC(=C1)N2C(=O)C[C@@H](N3CCN(CC3)C4=C(Cl)C=CC=C4)C2=O .03915 .8405 .6526 -.7766 -.5876 -2.349 2.616 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056476-01 CCSC1=C(C=CC=C1)C(=O)NC2=NOC(C)=C2 .9442 -.7252 3.228 -.1178 -.6553 -1.659 1.182 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056495-01 C[C@H](NC(C)=O)C12C[C@@H]3C[C@H](C1)CC(C3)(C2)C(O)=O -2.162 -2.493 -3.173 -3.484 -.5445 .3599 -3.437 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056521-01 CCC1=NN=C(NC(=O)C2CCC2)S1 .1995 .7727 1.725 1.491 -.7218 1.472 -.8818 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056536-01 CCOC(=O)CC(=O)CSC1=C(C#N)C(=CC(C)=N1)C2=CC=CN=C2 -.2502 -1.481 1.487 -1 .2511 .6048 -1.337 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056556-01 O=C(CCCN1C(=O)CCC1=O)NC2=CC3=C(OCCO3)C=C2 -2.331 -1.563 .5953 -2.765 .9104 .6646 -.4534 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056566-01 CC1(C)CC2=C(CO1)SC3=C2C(=O)N(N)C(=N3)C4=CC5=C(O4)C=CC=C5 2.475 -.6979 .7148 .2958 -.8701 -14.45 -.7827 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056589-01 CC(=O)C1=C(C)N(C(=S)N=C1N2CCN(CC2)C(=O)[C@H]3CCCO3)C4=CC=CC=C4 1.784 1.168 4.157 1.058 .04009 -.009687 -.6668 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056594-01 O=C(NC1CCCCCC1)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3 3.687 4.561 3.882 4.644 7.465 6.244 9.487 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056595-01 CC1=C2C(=O)N(CCC3=CCCCC3)C(=O)C2=C4C=CC=CC4=N1 .5466 .6736 -1.84 -.7315 .7148 .01494 -.74 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056603-01 COC1=CC(=C(OC)C=C1)S(=O)(=O)N2[C@H](C)CCC3=C2C=C(F)C=C3 1.498 1.268 -.5606 .6741 -.2468 -3.184 2.029 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056616-01 CCOC(=O)CCSC1=C(C#N)C(=CC(C)=N1)C(F)(F)F .5416 -1.48 -3.513 -.1119 -.7661 -1.752 3.228 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056629-01 CCOC1=C(C=CC=C1)N2CCN(CC2)C(=O)NC3=CC(Cl)=C(F)C=C3 2.008 -1.154 -.5106 1.326 1.188 -1.647 -.2662 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056679-01 CC1=CSC(NC(=O)C2=CC=CC(CN3N=C(C)C(Br)=C3C)=C2)=N1 .9314 1.673 .6868 -.2266 -1.649 .4718 12.09 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056706-01 CCO\C(O)=C1/[C@H](C2=CC=CS2)C(C#N)=C(SCC(=O)NC3=NOC(C)=C3)N=C1C .3176 -2.334 2.724 -3.382 -2.909 -1.84 2.296 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056725-01 COC1=C(C=C(C=C1)C2=NN=NN2C)S(=O)(=O)NCC3=CC=CC=C3 1.174 -.1714 2.002 -1.079 -2.221 .3498 2.429 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056734-01 C[C@@]12CC[C@](OC1=O)(C(=O)NC3=CC=CC(NC(=O)[C@]45CC[C@](C)(C(=O)O4)C5(C)C)=N3)C2(C)C 1.078 .4871 -.4117 -1.71 -3.856 -.9716 3.501 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056797-01 CC1=CC(OC(=O)N2CCOCC2)=CC(C)=C1Cl -.3415 .6461 -.9474 .05328 .2613 -1.03 .4585 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056808-01 FC(F)(F)C1=C(Cl)C=CC(=C1)S(=O)(=O)NC[C@H]2CCCO2 -1.421 -.7722 3.588 -2.131 -2.728 -.03453 23.4 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056814-01 CCOC1=C(NC(=O)C2=C(C)OC(CC(C)C)=C2)C=CC=C1 -.796 -1.414 1.552 -1.685 2.145 1.325 -1.19 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056818-01 O=C(CCCN1C(=O)CCC1=O)NC2=CC3=C(OCO3)C=C2 -.5833 -.5681 .5942 2.288 1.027 -.7867 .3602 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056821-01 CCCN1N=NC(NC(=O)COC2=CC=C(C=C2)C3CCCCC3)=N1 -2.144 -.7642 .4858 1.258 -1.238 1.059 -.5856 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056824-01 COC1=CC2=C(C=C1OC)C3=C(CCC(=O)N3CC2)C#N 2.381 -.7264 -.1769 .8834 -.1265 .5114 -.8534 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056836-01 CSC1=CC(NC(=O)CN(C)S(=O)(=O)C2=CC=C(F)C=C2)=CC=C1 -3.238 -2.114 5.519 -1.081 -2.733 -2.787 3.78 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056844-01 COC1=CC=C(OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3)C=C1 1.767 -.4221 .5597 -.9843 -3.484 .798 .9066 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056848-01 NC1=C(C#N)[C@@H](C2=COC=C2)C3=C(NN=C3C4=CC=CS4)O1 1.169 -3.332 -4.976 .1643 -7 -11.76 -29.47 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056856-01 CCC(=O)NC1=C(C=CC=C1)C2=C(O)N=C(SCC=C)N=N2 -.5933 .3282 .1554 1.175 -1.037 1.332 .8096 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056857-01 CC1(C)[C@]2(C)CC[C@]1(OC2=O)C(=O)NCC3=CC4=C(OCO4)C=C3 -1.41 -3.423 .4943 .002828 -1.374 2.611 -1.025 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056859-01 CC1=NC2=NC(=NN2C(=C1)C(F)F)C(=O)NCC3=C(F)C=CC=C3 -2.316 -1.196 2.531 1.428 -1.827 -2.2 1.5 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056873-01 CNS(=O)(=O)C1=C(OC)C=CC(OC)=C1 -1.045 .4373 -1.488 -2.561 -.1206 .456 -.4659 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056887-01 O=C(CNS(=O)(=O)C1=CC=CC=C1)NCC2=CC=CC=N2 -.8306 -.2264 .5517 -.0577 .793 .7154 -.21 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056897-01 CN1CCN(CC1)C2=CC=C(NC(=O)C3=C(Br)C=CC=C3)C=C2 -.9391 -.9751 .9255 -.5693 2.65 1.76 -1.876 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056904-01 CC1=CC(=CC(C)=C1)C(=O)N2CCC(CC2)C(N)=O 1.69 -.2533 .366 1.808 -1.942 .2089 1.103 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056908-01 COCCN1C(C)=CC(C(=O)CSC2=NNC(N)=N2)=C1C -1.502 -1.646 -.5481 -1.112 .864 2.892 -1.196 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056917-01 CCS(=O)(=O)CCSC1=C(C=C2CCCCC2=N1)C#N -1.189 -.5526 -1.134 .5656 1.548 2.231 -10.48 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056923-01 COC1=CC=C(C=C1)C2=NC(C#N)=C(NCC3=C(Cl)C=CC=C3)O2 .9651 2.695 2.79 2.278 -.1196 -1.63 2.7 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056935-01 COC1=C(NC(=O)CN2N=C(C)C3=C(C=CC=C3)C2=O)C=C(C=C1)C4=NN(C)C(=O)C5=C4C=CC=C5 .02742 1.048 .6132 -.6449 -1.728 -1.046 2.834 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056940-01 CCOC(=O)NC1=NN=C(S1)C(\C)=C\C -.5084 -2.225 -.7361 -1.043 -.4604 1.15 -.4341 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056956-01 O=C(NC1=NSN=C1)NC2=CC=C(C=C2)N3CCOCC3 -.3391 2.047 2.031 3.423 5.492 2.02 -14.42 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID056984-01 C(COC1=CC(OC2=CC=CC=C2)=CC=C1)CN3C=NC=N3 -3.156 -1.507 -.4563 .2159 1.648 1.364 -1.554 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID057004-01 COC1=CC=C(CN(C(C)=O)C2=C(C)C(C)=CC=C2)C=C1 -.4633 -.5678 .1248 -1.842 -2.77 -3.362 4.583 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID057035-01 CC1=CC=C(NC(=O)COC2=CC3=C(OC4=C3CCCC4)C=C2)N=C1 -.1456 3.235 -2.289 2.029 1.663 -.2769 .5786 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID057054-01 COC1=C(C=CC=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4 -.3179 -.4335 -.5538 2.595 -1.229 .1694 -.8799 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID057071-01 CC1=CC=CC(N2C(SCCC(O)=O)=NN=C2C3=CC=CS3)=C1C -1.547 -2.712 -1.978 -.6534 -1.969 -2.759 2.65 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID057077-01 COC1=C(OC)C=C(C=C1)C(=O)N2N=C(N=C2N)C3=CC=CC=C3 .2977 -1.647 1.064 -.3292 -.04298 1.233 .8937 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID057088-01 COC(=O)CN1C=C(C(=O)OC)C2=C1C=CC=C2 -3.705 -4.974 -1.108 -1.024 -.7428 3.625 -.6786 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID057106-01 NC(=O)CCN1N=C(C2=CC=C(Cl)C=C2)C3=C(C=CC=C3)C1=O .3034 .7403 2.564 1.39 5.593 2.915 -5.213 conc .0000000037 .0000000183 .0000000915 .0000004572 .000002286 .0000114293 .0000571429 ID057134-01 ClC1=CC(N2C(=O)CCC2=O)=C(OC(=O)C3=CC=CO3)C=C1 3.099 -1.34