smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c([C@H](Nc2nc3ccccc3s2)c2ccco2)ccc2cccnc21 ZINC000001014205 219353647 /nfs/dbraw/zinc/35/36/47/219353647.db2.gz USTQBQSRAQTWIR-IBGZPJMESA-N -1 3 373.437 5.345 40 10 FKCBHM COc1ccccc1N[C@@H](c1ccccc1)c1ccc2cccnc2c1[O-] ZINC000001736217 204017848 /nfs/dbraw/zinc/01/78/48/204017848.db2.gz JTDPWBMHHNYATG-NRFANRHFSA-N -1 3 356.425 5.151 40 10 FKCBHM Cc1cc(C)nc(N[C@@H](c2ccccc2)c2ccc3cccnc3c2[O-])c1 ZINC000001736222 204017763 /nfs/dbraw/zinc/01/77/63/204017763.db2.gz YSBCKTDIFATRKX-NRFANRHFSA-N -1 3 355.441 5.154 40 10 FKCBHM CC[N@@H+](Cc1cc(Cl)cc(C)c1[O-])Cc1c([O-])ccc2ccccc21 ZINC000003954182 560191778 /nfs/dbraw/zinc/19/17/78/560191778.db2.gz UDLFVFDPORVSLW-UHFFFAOYSA-N -1 3 355.865 5.235 40 10 in-vitro FKCBHM CC[N@H+](Cc1cc(Cl)cc(C)c1[O-])Cc1c([O-])ccc2ccccc21 ZINC000003954182 560191777 /nfs/dbraw/zinc/19/17/77/560191777.db2.gz UDLFVFDPORVSLW-UHFFFAOYSA-N -1 3 355.865 5.235 40 10 in-vitro FKCBHM CCCCC(=O)N[C@@H](c1ccc(Cl)cc1)c1c([O-])ccc2ccccc21 ZINC000004903417 570673756 /nfs/dbraw/zinc/67/37/56/570673756.db2.gz DWDFFSOXFNSYJP-QFIPXVFZSA-N -1 3 367.876 5.595 40 10 FKCBHM CCCCC(=O)N[C@H](c1ccc(Cl)cc1)c1c([O-])ccc2ccccc21 ZINC000004903418 219621550 /nfs/dbraw/zinc/62/15/50/219621550.db2.gz DWDFFSOXFNSYJP-JOCHJYFZSA-N -1 3 367.876 5.595 40 10 FKCBHM CCCC(=O)N[C@@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2ccccc21 ZINC000004957194 570673808 /nfs/dbraw/zinc/67/38/08/570673808.db2.gz LJQIFLUMLNEQKH-DEOSSOPVSA-N -1 3 361.485 5.675 40 10 FKCBHM CCCC(=O)N[C@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2ccccc21 ZINC000004957195 206185761 /nfs/dbraw/zinc/18/57/61/206185761.db2.gz LJQIFLUMLNEQKH-XMMPIXPASA-N -1 3 361.485 5.675 40 10 FKCBHM CC(C)C(=O)N[C@@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2ccccc21 ZINC000004957204 206184934 /nfs/dbraw/zinc/18/49/34/206184934.db2.gz YBSNELLVZFMEQV-QHCPKHFHSA-N -1 3 361.485 5.530 40 10 FKCBHM CC(C)C(=O)N[C@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2ccccc21 ZINC000004957205 570673956 /nfs/dbraw/zinc/67/39/56/570673956.db2.gz YBSNELLVZFMEQV-HSZRJFAPSA-N -1 3 361.485 5.530 40 10 FKCBHM CCOC(=O)c1[n-]c2ccccc2c1/N=N/N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000005156582 570951383 /nfs/dbraw/zinc/95/13/83/570951383.db2.gz WONCZVWAXILKAJ-LKBBARNMSA-N -1 3 368.481 5.244 40 10 FKCBHM [O-]c1c([C@H](Nc2ccc(Cl)cc2)c2ccccc2)ccc2cccnc21 ZINC000005395142 204206519 /nfs/dbraw/zinc/20/65/19/204206519.db2.gz YDDMHKBSMKWOOY-HXUWFJFHSA-N -1 3 360.844 5.795 40 10 FKCBHM COc1ccccc1N[C@H](c1ccccc1)c1ccc2cccnc2c1[O-] ZINC000005423360 570626804 /nfs/dbraw/zinc/62/68/04/570626804.db2.gz JTDPWBMHHNYATG-OAQYLSRUSA-N -1 3 356.425 5.151 40 10 FKCBHM [O-]c1c([C@@H](c2ccc(Cl)cc2Cl)N2CCCC2)ccc2cccnc21 ZINC000005556304 571271179 /nfs/dbraw/zinc/27/11/79/571271179.db2.gz FMTVQXNHIXBWER-LJQANCHMSA-N -1 3 373.283 5.432 40 10 FKCBHM [O-]c1c([C@H](c2ccc(Cl)cc2Cl)N2CCCC2)ccc2cccnc21 ZINC000005556319 207104887 /nfs/dbraw/zinc/10/48/87/207104887.db2.gz FMTVQXNHIXBWER-IBGZPJMESA-N -1 3 373.283 5.432 40 10 FKCBHM Cc1[n-]n(-c2ccccc2)c(=S)c1C=Nc1cccc2c(C)cc(C)nc12 ZINC000006626722 570650656 /nfs/dbraw/zinc/65/06/56/570650656.db2.gz MJPPEXZWGBORKU-UYRXBGFRSA-N -1 3 372.497 5.371 40 10 FKCBHM O=C(N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21)C1CCCCC1 ZINC000006658403 570682179 /nfs/dbraw/zinc/68/21/79/570682179.db2.gz LYODCMXZPHBYKZ-QHCPKHFHSA-N -1 3 359.469 5.331 40 10 FKCBHM O=C(N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21)C1CCCCC1 ZINC000006658404 570682159 /nfs/dbraw/zinc/68/21/59/570682159.db2.gz LYODCMXZPHBYKZ-HSZRJFAPSA-N -1 3 359.469 5.331 40 10 FKCBHM O=[N+]([O-])c1ccc([C@H](Nc2ccccc2)c2ccc3cccnc3c2[O-])cc1 ZINC000008581345 207237029 /nfs/dbraw/zinc/23/70/29/207237029.db2.gz IEHZRRMDWJJZBT-FQEVSTJZSA-N -1 3 371.396 5.050 40 10 in-vitro FKCBHM Cc1cc(C)nc(N[C@H](c2ccccc2)c2ccc3cccnc3c2[O-])c1 ZINC000008617648 207239789 /nfs/dbraw/zinc/23/97/89/207239789.db2.gz YSBCKTDIFATRKX-OAQYLSRUSA-N -1 3 355.441 5.154 40 10 FKCBHM [O-]c1c([C@@H](Nc2ccc(Cl)cc2)c2ccccc2)ccc2cccnc21 ZINC000013283163 220062915 /nfs/dbraw/zinc/06/29/15/220062915.db2.gz YDDMHKBSMKWOOY-FQEVSTJZSA-N -1 3 360.844 5.795 40 10 FKCBHM CCOC(=O)c1[n-]c2ccccc2c1/N=N/N1C[C@]2(C)C[C@H]1CC(C)(C)C2 ZINC000013776341 211057859 /nfs/dbraw/zinc/05/78/59/211057859.db2.gz WONCZVWAXILKAJ-ZLPMLMCQSA-N -1 3 368.481 5.244 40 10 FKCBHM CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000016160856 220179646 /nfs/dbraw/zinc/17/96/46/220179646.db2.gz NTHDFKFZVRZROS-PDGQHHTCSA-N -1 3 362.816 5.005 40 10 FKCBHM CC(=Nc1ccc(C)cc1)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1 ZINC000017075444 263372374 /nfs/dbraw/zinc/37/23/74/263372374.db2.gz NNDVVHLZPQZGRN-PYCFMQQDSA-N -1 3 367.452 5.132 40 10 FKCBHM Cc1ccc([C@@H](NC(=O)C2CCCCC2)c2c([O-])ccc3ccccc32)cc1 ZINC000019893063 570874174 /nfs/dbraw/zinc/87/41/74/570874174.db2.gz AOJYUCODXLAKOU-XMMPIXPASA-N -1 3 373.496 5.640 40 10 FKCBHM Cc1ccc([C@H](NC(=O)C2CCCCC2)c2c([O-])ccc3ccccc32)cc1 ZINC000019893066 220303142 /nfs/dbraw/zinc/30/31/42/220303142.db2.gz AOJYUCODXLAKOU-DEOSSOPVSA-N -1 3 373.496 5.640 40 10 FKCBHM [O-]c1c(Cl)cc(Cl)cc1CN(Cc1ccccc1)Cc1ccccc1 ZINC000019973720 211264500 /nfs/dbraw/zinc/26/45/00/211264500.db2.gz YJZNEHWINAFWEY-UHFFFAOYSA-N -1 3 372.295 5.901 40 10 FKCBHM Cc1cccc(N[C@@H](c2cccnc2)c2ccc3cccnc3c2[O-])c1C ZINC000027644814 210162927 /nfs/dbraw/zinc/16/29/27/210162927.db2.gz NWOUQMSWMBOVBT-NRFANRHFSA-N -1 3 355.441 5.154 40 10 FKCBHM Cc1cccc(N[C@H](c2cccnc2)c2ccc3cccnc3c2[O-])c1C ZINC000027644821 571149885 /nfs/dbraw/zinc/14/98/85/571149885.db2.gz NWOUQMSWMBOVBT-OAQYLSRUSA-N -1 3 355.441 5.154 40 10 FKCBHM C[N@@H+](Cc1cc(Cl)cc(Cl)c1[O-])Cc1c([O-])ccc2ccccc21 ZINC000031659446 571054949 /nfs/dbraw/zinc/05/49/49/571054949.db2.gz FBHWANHQHCXNOW-UHFFFAOYSA-N -1 3 362.256 5.190 40 10 in-vitro FKCBHM C[N@H+](Cc1cc(Cl)cc(Cl)c1[O-])Cc1c([O-])ccc2ccccc21 ZINC000031659446 571054947 /nfs/dbraw/zinc/05/49/47/571054947.db2.gz FBHWANHQHCXNOW-UHFFFAOYSA-N -1 3 362.256 5.190 40 10 in-vitro FKCBHM COc1ccc(-c2csc(NCc3c([O-])ccc4ccccc43)n2)cc1 ZINC000032115685 571056887 /nfs/dbraw/zinc/05/68/87/571056887.db2.gz FVSXSMMAHVCHDV-UHFFFAOYSA-N -1 3 362.454 5.290 40 10 FKCBHM O=[N+]([O-])c1ccc([C@@H](Nc2ccccc2)c2ccc3cccnc3c2[O-])cc1 ZINC000037868625 571084316 /nfs/dbraw/zinc/08/43/16/571084316.db2.gz IEHZRRMDWJJZBT-HXUWFJFHSA-N -1 3 371.396 5.050 40 10 in-vitro FKCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccc(C(C)C)cc2)cc1 ZINC000058850392 263415912 /nfs/dbraw/zinc/41/59/12/263415912.db2.gz QILDQWBTMGSTNI-UHFFFAOYSA-N -1 3 368.502 5.018 40 10 FKCBHM CCc1ccccc1N[C@@H](c1ccncc1)c1ccc2cccnc2c1[O-] ZINC000095912893 571071252 /nfs/dbraw/zinc/07/12/52/571071252.db2.gz KMRQHRIRNNQBCD-NRFANRHFSA-N -1 3 355.441 5.099 40 10 FKCBHM CCc1ccccc1N[C@H](c1ccncc1)c1ccc2cccnc2c1[O-] ZINC000095912894 571071221 /nfs/dbraw/zinc/07/12/21/571071221.db2.gz KMRQHRIRNNQBCD-OAQYLSRUSA-N -1 3 355.441 5.099 40 10 FKCBHM Cc1ccc(N[C@@H](c2ccncc2)c2ccc3cccnc3c2[O-])cc1C ZINC000096298887 210096542 /nfs/dbraw/zinc/09/65/42/210096542.db2.gz RLMJRHFGERESNO-NRFANRHFSA-N -1 3 355.441 5.154 40 10 FKCBHM Cc1ccc(N[C@H](c2ccncc2)c2ccc3cccnc3c2[O-])cc1C ZINC000096298888 203820603 /nfs/dbraw/zinc/82/06/03/203820603.db2.gz RLMJRHFGERESNO-OAQYLSRUSA-N -1 3 355.441 5.154 40 10 FKCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cc(C)cc(C)c1 ZINC000103918727 263445195 /nfs/dbraw/zinc/44/51/95/263445195.db2.gz UJZYEOSABHLTPQ-PGMHBOJBSA-N -1 3 365.452 5.331 40 10 FKCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(CC)cc1 ZINC000103918832 570772293 /nfs/dbraw/zinc/77/22/93/570772293.db2.gz QQOCFRJRKUMIFH-QNGOZBTKSA-N -1 3 365.452 5.277 40 10 FKCBHM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1cccc(Cl)c1C ZINC000103919027 570772345 /nfs/dbraw/zinc/77/23/45/570772345.db2.gz LXWXNLGWEDKORY-HKWRFOASSA-N -1 3 367.880 5.537 40 10 FKCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(C)cc1 ZINC000112114621 570810461 /nfs/dbraw/zinc/81/04/61/570810461.db2.gz VIWHPDAPMWMXCA-HKWRFOASSA-N -1 3 351.425 5.023 40 10 FKCBHM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1 ZINC000112115050 570810267 /nfs/dbraw/zinc/81/02/67/570810267.db2.gz YQJHOPAABYREQU-RGEXLXHISA-N -1 3 353.853 5.229 40 10 FKCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(C)c(C)c1 ZINC000112117337 570810845 /nfs/dbraw/zinc/81/08/45/570810845.db2.gz GIXGHUYVVWVSRN-PGMHBOJBSA-N -1 3 365.452 5.331 40 10 FKCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccccc1CC ZINC000112117370 570810900 /nfs/dbraw/zinc/81/09/00/570810900.db2.gz DAQUIIQCRAJKDM-QNGOZBTKSA-N -1 3 365.452 5.277 40 10 FKCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(C)cc1C ZINC000112117383 570810762 /nfs/dbraw/zinc/81/07/62/570810762.db2.gz WQVBAWXLWUBPFQ-PGMHBOJBSA-N -1 3 365.452 5.331 40 10 FKCBHM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1C ZINC000112117636 570810967 /nfs/dbraw/zinc/81/09/67/570810967.db2.gz IYEZOYIKNSKBFH-HKWRFOASSA-N -1 3 367.880 5.537 40 10 FKCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1 ZINC000112118773 570810993 /nfs/dbraw/zinc/81/09/93/570810993.db2.gz LTFHICUUEMIVFZ-UYRXBGFRSA-N -1 3 371.843 5.368 40 10 FKCBHM Cc1[n-]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1cccc(Cl)c1 ZINC000408528363 570940397 /nfs/dbraw/zinc/94/03/97/570940397.db2.gz FVHFBFGWEYWBDJ-YBEGLDIGSA-N -1 3 360.244 5.020 40 10 FKCBHM Cc1ccc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1[O-] ZINC000408965128 571068800 /nfs/dbraw/zinc/06/88/00/571068800.db2.gz GVXGERQPSCAYRL-UHFFFAOYSA-N -1 3 362.654 5.574 40 10 FKCBHM O=C1/C(=C/c2ccccc2)C=C(c2ccc(Cl)cc2)N1c1ccccc1[O-] ZINC000408984209 571106216 /nfs/dbraw/zinc/10/62/16/571106216.db2.gz FSHBPTQMXYLRTI-NBVRZTHBSA-N -1 3 373.839 5.517 40 10 FKCBHM