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