smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Nc2c3ccccc3nc3ccccc32)cc1Cl ZINC000000429736 563999083 /nfs/dbraw/zinc/99/90/83/563999083.db2.gz XTWOXPSDCVBAGB-UHFFFAOYSA-N 0 3 334.806 5.794 50 10 EKCAHN CC[NH+](CC)Cc1cc(C(C)(C)CC)cc(-c2ccccc2)c1[O-] ZINC000001718279 564056337 /nfs/dbraw/zinc/05/63/37/564056337.db2.gz POZQGXXZKSCTNO-UHFFFAOYSA-N 0 3 325.496 5.589 50 10 EKCAHN Cc1ccc(Nc2c3ccccc3nc3ccccc32)c([N+](=O)[O-])c1 ZINC000003893993 564159652 /nfs/dbraw/zinc/15/96/52/564159652.db2.gz YSEMAEAEINQNIP-UHFFFAOYSA-N 0 3 329.359 5.348 50 10 EKCAHN Cc1ccc([N+](=O)[O-])cc1Nc1c2ccccc2nc2ccccc21 ZINC000003896842 210086065 /nfs/dbraw/zinc/08/60/65/210086065.db2.gz GWGKSIQNCPTUGE-UHFFFAOYSA-N 0 3 329.359 5.348 50 10 EKCAHN Brc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000003899975 563490927 /nfs/dbraw/zinc/49/09/27/563490927.db2.gz PRICPBFUNYHTPR-UHFFFAOYSA-N 0 3 349.231 5.894 50 10 EKCAHN FC(F)(F)c1cccc(Nc2c3ccccc3nc3ccccc32)c1 ZINC000003909549 564060368 /nfs/dbraw/zinc/06/03/68/564060368.db2.gz HIRXKQUEQXKPCJ-UHFFFAOYSA-N 0 3 338.332 6.150 50 10 EKCAHN Clc1ccc(Nc2c3ccccc3nc3ccccc32)cc1Cl ZINC000003909555 210091504 /nfs/dbraw/zinc/09/15/04/210091504.db2.gz LPETYCFVRJJRIU-UHFFFAOYSA-N 0 3 339.225 6.438 50 10 EKCAHN Clc1ccc(Cl)c(Nc2c3ccccc3nc3ccccc32)c1 ZINC000003953564 210096433 /nfs/dbraw/zinc/09/64/33/210096433.db2.gz MKNUCNGACYUXJN-UHFFFAOYSA-N 0 3 339.225 6.438 50 10 EKCAHN CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000004151260 563495980 /nfs/dbraw/zinc/49/59/80/563495980.db2.gz OSHKKYSYOUUOFF-UHFFFAOYSA-N 0 3 327.387 5.090 50 10 EKCAHN COc1ccc(OC)c(Nc2c3ccccc3nc3ccccc32)c1 ZINC000004168505 210138607 /nfs/dbraw/zinc/13/86/07/210138607.db2.gz YVQXFSMRTWYKKB-UHFFFAOYSA-N 0 3 330.387 5.149 50 10 EKCAHN Cc1ccc(CN(Cc2ccccc2)Cc2ccccc2)c(O)c1C ZINC000004180531 564161044 /nfs/dbraw/zinc/16/10/44/564161044.db2.gz JYKXQQJCNNIUSV-UHFFFAOYSA-N 0 3 331.459 5.211 50 10 EKCAHN Cc1ccc(C[NH+](Cc2ccccc2)Cc2ccccc2)c([O-])c1C ZINC000004180531 564161043 /nfs/dbraw/zinc/16/10/43/564161043.db2.gz JYKXQQJCNNIUSV-UHFFFAOYSA-N 0 3 331.459 5.211 50 10 EKCAHN O=C1C=CC(=NNc2ccc(Cl)cc2)C=C1CN1CCCCC1 ZINC000004301013 210164409 /nfs/dbraw/zinc/16/44/09/210164409.db2.gz ICHZAZLCZSZIFU-QZQOTICOSA-N 0 3 329.831 5.447 50 10 EKCAHN CC1=CC(=NNc2ccc(Cl)cc2)C=C(CN2CCCCC2)C1=O ZINC000004301016 210164289 /nfs/dbraw/zinc/16/42/89/210164289.db2.gz HNQYXXSULQJSJI-QURGRASLSA-N 0 3 343.858 5.755 50 10 EKCAHN CC1=CC(=NNc2ccc(Cl)cc2)C=C(CN2CCCC2)C1=O ZINC000004301018 210163647 /nfs/dbraw/zinc/16/36/47/210163647.db2.gz JFQASHVZFSYYCB-QZQOTICOSA-N 0 3 329.831 5.365 50 10 EKCAHN COc1ccc(NN=C2C=C(C)C(=O)C(CN3CCCCC3)=C2)cc1 ZINC000004301019 210163894 /nfs/dbraw/zinc/16/38/94/210163894.db2.gz ZKVYNTLHODDHIF-QURGRASLSA-N 0 3 339.439 5.111 50 10 EKCAHN Brc1cccc(Nc2c3ccccc3nc3ccccc32)c1 ZINC000004358607 201597951 /nfs/dbraw/zinc/59/79/51/201597951.db2.gz GECSCZAXMGZROI-UHFFFAOYSA-N 0 3 349.231 5.894 50 10 EKCAHN Cc1ccc2nc3ccccc3c(Nc3cc([N+](=O)[O-])ccc3C)c2c1 ZINC000004718283 210257253 /nfs/dbraw/zinc/25/72/53/210257253.db2.gz HBMZXZKIGVBIRS-UHFFFAOYSA-N 0 3 343.386 5.657 50 10 EKCAHN Cc1cccc2c1nc1ccccc1c2Nc1ccc([N+](=O)[O-])cc1 ZINC000004981555 563517430 /nfs/dbraw/zinc/51/74/30/563517430.db2.gz JTVKYDSHCKUUGM-UHFFFAOYSA-N 0 3 329.359 5.348 50 10 EKCAHN CN(Cc1ccccc1)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O ZINC000004987577 210351564 /nfs/dbraw/zinc/35/15/64/210351564.db2.gz ZWDUMIBRDHSDRN-UHFFFAOYSA-N 0 3 339.523 5.619 50 10 EKCAHN COc1cc([N+](=O)[O-])ccc1Nc1c2ccccc2nc2ccccc21 ZINC000005061793 563520520 /nfs/dbraw/zinc/52/05/20/563520520.db2.gz ULZIVHMLYBNIQW-UHFFFAOYSA-N 0 3 345.358 5.048 50 10 EKCAHN CC(=O)Nc1cccc(Nc2c3ccccc3nc3ccccc32)c1 ZINC000005138597 563994543 /nfs/dbraw/zinc/99/45/43/563994543.db2.gz DAXWTRUFZJLYHE-UHFFFAOYSA-N 0 3 327.387 5.090 50 10 EKCAHN [O-]c1ccc(-c2ccccc2)cc1C[NH2+]C12CC3CC(CC(C3)C1)C2 ZINC000005179289 563522040 /nfs/dbraw/zinc/52/20/40/563522040.db2.gz OUMRNKSTLMHUAQ-UHFFFAOYSA-N 0 3 333.475 5.118 50 10 EKCAHN CC(=O)Nc1ccccc1Nc1c2ccccc2nc2ccccc21 ZINC000005313835 564002559 /nfs/dbraw/zinc/00/25/59/564002559.db2.gz PNFNIBHFZTVEJF-UHFFFAOYSA-N 0 3 327.387 5.090 50 10 EKCAHN C[C@H]([NH2+]CCC(c1ccccc1)c1ccccc1)c1ccccc1[O-] ZINC000005672191 563544813 /nfs/dbraw/zinc/54/48/13/563544813.db2.gz RCDMSFXEDZYIRV-SFHVURJKSA-N 0 3 331.459 5.265 50 10 EKCAHN C[C@@H]([NH2+]CCC(c1ccccc1)c1ccccc1)c1ccccc1[O-] ZINC000005675564 563545235 /nfs/dbraw/zinc/54/52/35/563545235.db2.gz RCDMSFXEDZYIRV-GOSISDBHSA-N 0 3 331.459 5.265 50 10 EKCAHN CCOC(=O)c1ccccc1Nc1c2ccccc2nc2ccccc21 ZINC000006418394 563568020 /nfs/dbraw/zinc/56/80/20/563568020.db2.gz HVQQJEDCKJRINC-UHFFFAOYSA-N 0 3 342.398 5.308 50 10 EKCAHN CCOc1ccc(-n2c(C)cc(CNCc3ccc(C)cc3)c2C)cc1 ZINC000006784979 564097741 /nfs/dbraw/zinc/09/77/41/564097741.db2.gz TZICJWZVRZLCQV-UHFFFAOYSA-N 0 3 348.490 5.091 50 10 EKCAHN CN(C)c1ccc(/C=C/C2=Nc3ccc4ccccc4c3C2(C)C)cc1 ZINC000006996195 564102760 /nfs/dbraw/zinc/10/27/60/564102760.db2.gz PQQVNKIQVQJCIJ-LFIBNONCSA-N 0 3 340.470 5.983 50 10 EKCAHN O=[N+]([O-])c1cc(Nc2c3ccccc3nc3ccccc32)ccc1Cl ZINC000006996983 564102781 /nfs/dbraw/zinc/10/27/81/564102781.db2.gz LZMCBDAMIUGXGS-UHFFFAOYSA-N 0 3 349.777 5.693 50 10 EKCAHN O=[N+]([O-])c1ccc(Cl)c(Nc2c3ccccc3nc3ccccc32)c1 ZINC000006996993 564102791 /nfs/dbraw/zinc/10/27/91/564102791.db2.gz SDUMLHUESXCTIA-UHFFFAOYSA-N 0 3 349.777 5.693 50 10 EKCAHN COc1ccc([N+](=O)[O-])cc1Nc1c2ccccc2nc2ccccc21 ZINC000008648896 563634219 /nfs/dbraw/zinc/63/42/19/563634219.db2.gz PKTDIPACDGKPJY-UHFFFAOYSA-N 0 3 345.358 5.048 50 10 EKCAHN COc1ccc2nc3cc(Cl)ccc3c(N3CCC(C)CC3)c2c1 ZINC000013040540 563686365 /nfs/dbraw/zinc/68/63/65/563686365.db2.gz KSCJNKABPIXQBV-UHFFFAOYSA-N 0 3 340.854 5.286 50 10 EKCAHN Cc1ccc(C)c(C[NH+](Cc2ccccc2)Cc2ccccc2)c1[O-] ZINC000020357346 212122116 /nfs/dbraw/zinc/12/21/16/212122116.db2.gz QOLHSISVIITRMY-UHFFFAOYSA-N 0 3 331.459 5.211 50 10 EKCAHN CCOc1cccc(C[N@H+]2CCCCC[C@@H]2c2sccc2C)c1[O-] ZINC000033087244 563914972 /nfs/dbraw/zinc/91/49/72/563914972.db2.gz NNLVGVKYISLPHV-QGZVFWFLSA-N 0 3 345.508 5.278 50 10 EKCAHN CCOc1cccc(C[N@@H+]2CCCCC[C@@H]2c2sccc2C)c1[O-] ZINC000033087244 563914970 /nfs/dbraw/zinc/91/49/70/563914970.db2.gz NNLVGVKYISLPHV-QGZVFWFLSA-N 0 3 345.508 5.278 50 10 EKCAHN CCOc1cccc(C[N@H+]2CCCCC[C@H]2c2sccc2C)c1[O-] ZINC000033087245 563914965 /nfs/dbraw/zinc/91/49/65/563914965.db2.gz NNLVGVKYISLPHV-KRWDZBQOSA-N 0 3 345.508 5.278 50 10 EKCAHN CCOc1cccc(C[N@@H+]2CCCCC[C@H]2c2sccc2C)c1[O-] ZINC000033087245 563914964 /nfs/dbraw/zinc/91/49/64/563914964.db2.gz NNLVGVKYISLPHV-KRWDZBQOSA-N 0 3 345.508 5.278 50 10 EKCAHN CCOc1cccc(C[N@H+]2CCCCC[C@@H]2c2ccc(C)s2)c1[O-] ZINC000033087246 563914930 /nfs/dbraw/zinc/91/49/30/563914930.db2.gz HBRARILAQPAITN-QGZVFWFLSA-N 0 3 345.508 5.278 50 10 EKCAHN CCOc1cccc(C[N@@H+]2CCCCC[C@@H]2c2ccc(C)s2)c1[O-] ZINC000033087246 563914928 /nfs/dbraw/zinc/91/49/28/563914928.db2.gz HBRARILAQPAITN-QGZVFWFLSA-N 0 3 345.508 5.278 50 10 EKCAHN CCOc1cccc(C[N@H+]2CCCCC[C@H]2c2ccc(C)s2)c1[O-] ZINC000033087247 202249153 /nfs/dbraw/zinc/24/91/53/202249153.db2.gz HBRARILAQPAITN-KRWDZBQOSA-N 0 3 345.508 5.278 50 10 EKCAHN CCOc1cccc(C[N@@H+]2CCCCC[C@H]2c2ccc(C)s2)c1[O-] ZINC000033087247 202249151 /nfs/dbraw/zinc/24/91/51/202249151.db2.gz HBRARILAQPAITN-KRWDZBQOSA-N 0 3 345.508 5.278 50 10 EKCAHN CCOc1cccc(C[N@H+]2CCCCC[C@@H]2c2cccc(F)c2)c1[O-] ZINC000033087248 563915028 /nfs/dbraw/zinc/91/50/28/563915028.db2.gz IAJODUKGVWDXTF-LJQANCHMSA-N 0 3 343.442 5.047 50 10 EKCAHN CCOc1cccc(C[N@@H+]2CCCCC[C@@H]2c2cccc(F)c2)c1[O-] ZINC000033087248 563915027 /nfs/dbraw/zinc/91/50/27/563915027.db2.gz IAJODUKGVWDXTF-LJQANCHMSA-N 0 3 343.442 5.047 50 10 EKCAHN CCOc1cccc(C[N@H+]2CCCCC[C@H]2c2cccc(F)c2)c1[O-] ZINC000033087249 563914901 /nfs/dbraw/zinc/91/49/01/563914901.db2.gz IAJODUKGVWDXTF-IBGZPJMESA-N 0 3 343.442 5.047 50 10 EKCAHN CCOc1cccc(C[N@@H+]2CCCCC[C@H]2c2cccc(F)c2)c1[O-] ZINC000033087249 563914900 /nfs/dbraw/zinc/91/49/00/563914900.db2.gz IAJODUKGVWDXTF-IBGZPJMESA-N 0 3 343.442 5.047 50 10 EKCAHN CN1CCC(Nc2ccc(/N=N/c3ccccc3)c3c2CCCC3)CC1 ZINC000059719263 563949276 /nfs/dbraw/zinc/94/92/76/563949276.db2.gz OZPZJTPINORJST-OCOZRVBESA-N 0 3 348.494 5.487 50 10 EKCAHN FC(F)(F)c1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000075271290 564081352 /nfs/dbraw/zinc/08/13/52/564081352.db2.gz AGUCWTKNWALXQC-UHFFFAOYSA-N 0 3 338.332 6.150 50 10 EKCAHN COc1ccc(Nc2c3ccccc3nc3ccccc32)cc1OC ZINC000096028090 564145075 /nfs/dbraw/zinc/14/50/75/564145075.db2.gz OYVPLBCEFWDLLH-UHFFFAOYSA-N 0 3 330.387 5.149 50 10 EKCAHN CN(C)c1ccc(/C=C\C2=Nc3ccc4ccccc4c3C2(C)C)cc1 ZINC000103688473 564022966 /nfs/dbraw/zinc/02/29/66/564022966.db2.gz PQQVNKIQVQJCIJ-WJDWOHSUSA-N 0 3 340.470 5.983 50 10 EKCAHN