smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1C ZINC000058356353 524331322 /nfs/dbraw/zinc/33/13/22/524331322.db2.gz VBSXITQEIJLLPV-OAQYLSRUSA-N -2 3 447.512 5.154 50 30 IKEAHL Cc1cc(C)c([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2ccc(C(=O)[O-])cc2)cc1C ZINC000058356353 524331332 /nfs/dbraw/zinc/33/13/32/524331332.db2.gz VBSXITQEIJLLPV-OAQYLSRUSA-N -2 3 447.512 5.154 50 30 IKEAHL [O-]c1cc2ccccc2cc1-c1nc2cc(/N=C/c3cc(Cl)cc(Cl)c3[O-])ccc2o1 ZINC000003117052 556827084 /nfs/dbraw/zinc/82/70/84/556827084.db2.gz CPSVAQPIOHVUEM-KKMKTNMSSA-N -2 3 449.293 7.117 50 30 IKEAHL CC[C@@H](C)c1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])c([O-])c1 ZINC000018192893 557246920 /nfs/dbraw/zinc/24/69/20/557246920.db2.gz RTRFFZMSJVVNDA-KSXCTLEASA-N -2 3 438.365 6.715 50 30 IKEAHL O=[N+]([O-])c1ccc2c(ccc([O-])c2/C=N/c2ccc([O-])c(-c3nc4ccccc4s3)c2)c1 ZINC000100502407 557262602 /nfs/dbraw/zinc/26/26/02/557262602.db2.gz KTNNCXFRXTVYMR-DHRITJCHSA-N -2 3 441.468 6.187 50 30 IKEAHL Cc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])c([O-])c1 ZINC000100132755 557331736 /nfs/dbraw/zinc/33/17/36/557331736.db2.gz JKVVJEVQFFTDJG-WYMPLXKRSA-N -2 3 430.729 6.164 50 30 IKEAHL CCOc1cc(Br)cc(/C=N/c2cc(C(C)(C)C)cc(Cl)c2[O-])c1[O-] ZINC000001924006 568923216 /nfs/dbraw/zinc/92/32/16/568923216.db2.gz IHRBIIRXMWOESM-LSHDLFTRSA-N -2 3 426.738 5.961 50 30 IKEAHL CC[C@H](C)c1ccc([O-])c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000001948856 568923691 /nfs/dbraw/zinc/92/36/91/568923691.db2.gz QSXNZZVTGFETRU-IXORVSQSSA-N -2 3 438.911 6.514 50 30 IKEAHL [O-]c1ccc(Br)cc1C=Nc1ccccc1N=Cc1c([O-])ccc2ccccc21 ZINC000252622973 569201900 /nfs/dbraw/zinc/20/19/00/569201900.db2.gz OGXFNOMCIFLQRW-UHFFFAOYSA-N -2 3 445.316 6.515 50 30 IKEAHL Cc1cc(/C=N/c2ccc([O-])c(-c3nc4ccccc4[nH]3)c2)c([O-])c(Br)c1C ZINC000020075006 569333812 /nfs/dbraw/zinc/33/38/12/569333812.db2.gz MAUCLLMUUZPNGC-BHGWPJFGSA-N -2 3 436.309 5.771 50 30 IKEAHL [O-]/N=C(/CCC/C(=N/[O-])c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000013635703 527586686 /nfs/dbraw/zinc/58/66/86/527586686.db2.gz DVJGYTAHCFTURG-ISPAOBMBSA-N -2 3 440.135 5.439 50 30 IKEAHL CC(C)(C)c1cc(Cl)c([O-])c(/N=C/c2cc(Cc3ccccc3Cl)ccc2[O-])c1 ZINC000001948870 568923583 /nfs/dbraw/zinc/92/35/83/568923583.db2.gz ZVIFEYBAIZYPAK-MZJWZYIUSA-N -2 3 428.359 7.044 50 30 IKEAHL O=[N+]([O-])c1ccc2c(ccc([O-])c2C=Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)c1 ZINC000252617474 569197869 /nfs/dbraw/zinc/19/78/69/569197869.db2.gz KTNNCXFRXTVYMR-UHFFFAOYSA-N -2 3 441.468 6.187 50 30 IKEAHL [O-]c1c(F)cccc1/C=N/c1ccc(Oc2ccc(/N=C/c3cccc(F)c3[O-])cc2)cc1 ZINC000003087072 569439909 /nfs/dbraw/zinc/43/99/09/569439909.db2.gz QFSKVYNRQCMLKO-CMNXJCJSSA-N -2 3 444.437 6.670 50 30 IKEAHL Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008902675 569484449 /nfs/dbraw/zinc/48/44/49/569484449.db2.gz KXVGCKQUNYHQRK-OAQYLSRUSA-N -2 3 447.874 5.130 50 30 IKEAHL Cc1cc(C)c([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1C ZINC000058356354 524335911 /nfs/dbraw/zinc/33/59/11/524335911.db2.gz VBSXITQEIJLLPV-NRFANRHFSA-N -2 3 447.512 5.154 50 30 IKEAHL Cc1cc(C)c([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2ccc(C(=O)[O-])cc2)cc1C ZINC000058356354 524335915 /nfs/dbraw/zinc/33/59/15/524335915.db2.gz VBSXITQEIJLLPV-NRFANRHFSA-N -2 3 447.512 5.154 50 30 IKEAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2)c1 ZINC000000674096 555532811 /nfs/dbraw/zinc/53/28/11/555532811.db2.gz AJVJHUVQPOKQCP-WYMPLXKRSA-N -2 3 449.359 5.867 50 30 IKEAHL [O-]c1ccc2ccccc2c1C=Nn1c(=S)[n-]nc1-c1ccccc1Br ZINC000002304342 555766918 /nfs/dbraw/zinc/76/69/18/555766918.db2.gz CLGBXVDKMTUISC-SRZZPIQSSA-N -2 3 425.311 5.111 50 30 IKEAHL COc1cc(/C=C2\CCC/C(=C\c3cc(Cl)c([O-])c(OC)c3)C2=O)cc(Cl)c1[O-] ZINC000008396850 556163851 /nfs/dbraw/zinc/16/38/51/556163851.db2.gz HVOVCVCXCXFKMY-MKFXEVHTSA-N -2 3 435.303 5.642 50 30 IKEAHL O=c1[n-][nH]c2c1[C@H](c1cc(Cl)cc(Cl)c1[O-])C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196359 557248362 /nfs/dbraw/zinc/24/83/62/557248362.db2.gz SBOCGPAZOOCTHW-ANRSDYALSA-N -2 3 448.331 5.147 50 30 IKEAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(N=Cc3cc(Cl)cc(Cl)c3[O-])cc2)c1 ZINC000252459951 569184399 /nfs/dbraw/zinc/18/43/99/569184399.db2.gz AJVJHUVQPOKQCP-UHFFFAOYSA-N -2 3 449.359 5.867 50 30 IKEAHL CC(C)(C)c1ccc([O-])c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000027500980 569216571 /nfs/dbraw/zinc/21/65/71/569216571.db2.gz OWBIHUBDOLVPEQ-VULFUBBASA-N -2 3 438.911 6.298 50 30 IKEAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2)cc1 ZINC000000674102 555532752 /nfs/dbraw/zinc/53/27/52/555532752.db2.gz HZWPWNBDPDQBLB-YZSQISJMSA-N -2 3 446.528 5.496 50 30 IKEAHL CCc1ccc2oc(-c3cc(/N=C/c4cc(Cc5ccccc5)ccc4[O-])ccc3[O-])nc2c1 ZINC000002056874 555730895 /nfs/dbraw/zinc/73/08/95/555730895.db2.gz IERBRKBZSYRANR-UXHLAJHPSA-N -2 3 448.522 6.810 50 30 IKEAHL Cc1cc(/C=N/c2ccc([O-])c(-c3nc4ccccc4o3)c2)c([O-])c(Br)c1C ZINC000003092452 556520071 /nfs/dbraw/zinc/52/00/71/556520071.db2.gz WGIFIIJBOBXXLL-BHGWPJFGSA-N -2 3 437.293 6.036 50 30 IKEAHL Cc1cc([O-])c(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])cc1C ZINC000100132770 557331704 /nfs/dbraw/zinc/33/17/04/557331704.db2.gz KIBPQVOMHVYXAY-BRJLIKDPSA-N -2 3 444.756 6.472 50 30 IKEAHL Cc1cc(Br)c([O-])c(/C=N\c2ccc([O-])c(-c3nc4ccccc4s3)c2)c1 ZINC000015134300 568663935 /nfs/dbraw/zinc/66/39/35/568663935.db2.gz GUMNIPNVVIJYCB-KSEXSDGBSA-N -2 3 439.334 6.196 50 30 IKEAHL Cc1ccc2oc(-c3ccc(/N=C/c4cc(C)cc(Br)c4[O-])cc3[O-])nc2c1 ZINC000002186441 555755667 /nfs/dbraw/zinc/75/56/67/555755667.db2.gz AYWLYDJECWPBRF-BHGWPJFGSA-N -2 3 437.293 6.036 50 30 IKEAHL Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000016920308 556973614 /nfs/dbraw/zinc/97/36/14/556973614.db2.gz ONAQJBBIODTJEW-LPYMAVHISA-N -2 3 445.338 5.015 50 30 IKEAHL O=c1[n-][nH]c2c1[C@@H](c1cc(Cl)cc(Cl)c1[O-])C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196357 557247987 /nfs/dbraw/zinc/24/79/87/557247987.db2.gz SBOCGPAZOOCTHW-AYVTZFPOSA-N -2 3 448.331 5.147 50 30 IKEAHL O=c1[n-][nH]c2c1[C@@H](c1cc(Cl)cc(Cl)c1[O-])C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196361 557248326 /nfs/dbraw/zinc/24/83/26/557248326.db2.gz SBOCGPAZOOCTHW-GLEZIHRCSA-N -2 3 448.331 5.147 50 30 IKEAHL CC[C@@H](C)c1ccc([O-])c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000001948853 568923705 /nfs/dbraw/zinc/92/37/05/568923705.db2.gz QSXNZZVTGFETRU-NXYZXBHKSA-N -2 3 438.911 6.514 50 30 IKEAHL CCc1ccc2oc(-c3cc(/N=C\c4cc(Br)ccc4[O-])ccc3[O-])nc2c1 ZINC000003032391 569437813 /nfs/dbraw/zinc/43/78/13/569437813.db2.gz AAORPRJURDFUNA-MSXFZWOLSA-N -2 3 437.293 5.982 50 30 IKEAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)/C=C/c3cc(Cl)ccc3[O-])cc2)cc1 ZINC000008844389 569478587 /nfs/dbraw/zinc/47/85/87/569478587.db2.gz WUFMTJSBUSOEBA-WUXMJOGZSA-N -2 3 427.909 5.051 50 30 IKEAHL Cc1cc(C)c([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1C ZINC000013193807 524336503 /nfs/dbraw/zinc/33/65/03/524336503.db2.gz UNZDKZVMMLSICX-NRFANRHFSA-N -2 3 447.512 5.154 50 30 IKEAHL Cc1cc(C)c([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2cccc(C(=O)[O-])c2)cc1C ZINC000013193807 524336507 /nfs/dbraw/zinc/33/65/07/524336507.db2.gz UNZDKZVMMLSICX-NRFANRHFSA-N -2 3 447.512 5.154 50 30 IKEAHL Cc1cc2nc(-c3cc(/N=C/c4cc(Br)ccc4[O-])ccc3[O-])oc2cc1C ZINC000013899118 556330943 /nfs/dbraw/zinc/33/09/43/556330943.db2.gz BHXJYXZAKGPJFG-BHGWPJFGSA-N -2 3 437.293 6.036 50 30 IKEAHL [O-]c1ccc(Br)cc1/C=N\c1ccc([O-])c(-c2nc3cc(Cl)ccc3o2)c1 ZINC000002756268 569420444 /nfs/dbraw/zinc/42/04/44/569420444.db2.gz YHZIJWSHHNLTGE-RMORIDSASA-N -2 3 443.684 6.073 50 30 IKEAHL Cc1ccc2nc(-c3ccc(/N=C/c4cc(C)cc(Br)c4[O-])cc3[O-])oc2c1 ZINC000003184583 569441400 /nfs/dbraw/zinc/44/14/00/569441400.db2.gz BSLIGPVPIHCSPU-BHGWPJFGSA-N -2 3 437.293 6.036 50 30 IKEAHL Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008902671 569484388 /nfs/dbraw/zinc/48/43/88/569484388.db2.gz KXVGCKQUNYHQRK-NRFANRHFSA-N -2 3 447.874 5.130 50 30 IKEAHL Cc1cc(C)c([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1C ZINC000013193809 524331137 /nfs/dbraw/zinc/33/11/37/524331137.db2.gz UNZDKZVMMLSICX-OAQYLSRUSA-N -2 3 447.512 5.154 50 30 IKEAHL Cc1cc(C)c([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2cccc(C(=O)[O-])c2)cc1C ZINC000013193809 524331144 /nfs/dbraw/zinc/33/11/44/524331144.db2.gz UNZDKZVMMLSICX-OAQYLSRUSA-N -2 3 447.512 5.154 50 30 IKEAHL O=S(=O)([N-]c1ccc(F)cc1)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000001087124 555626535 /nfs/dbraw/zinc/62/65/35/555626535.db2.gz NKXLXDMUXLHWPW-FOKLQQMPSA-N -2 3 439.295 5.390 50 30 IKEAHL CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2[O-])cc1 ZINC000002592322 555789247 /nfs/dbraw/zinc/78/92/47/555789247.db2.gz ZCJSKXOSCPDSOI-SRZZPIQSSA-N -2 3 431.359 5.255 50 30 IKEAHL CCCCC(=O)[N-]C([N-]c1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F ZINC000098049070 557048855 /nfs/dbraw/zinc/04/88/55/557048855.db2.gz LPLINXCCTVWIIL-UHFFFAOYSA-N -2 3 426.279 5.124 50 30 IKEAHL CC[C@H](C)c1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])c([O-])c1 ZINC000018192895 557247000 /nfs/dbraw/zinc/24/70/00/557247000.db2.gz RTRFFZMSJVVNDA-WBILBPDKSA-N -2 3 438.365 6.715 50 30 IKEAHL O=c1[n-][nH]c2c1[C@H](c1cc(Cl)cc(Cl)c1[O-])C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196355 557247897 /nfs/dbraw/zinc/24/78/97/557247897.db2.gz SBOCGPAZOOCTHW-VXJOIVPMSA-N -2 3 448.331 5.147 50 30 IKEAHL N#Cc1c(-c2ccc(S(=O)(=O)[O-])cc2)cc(-c2ccccc2)c([O-])c1-c1ccccc1 ZINC000003107071 557842283 /nfs/dbraw/zinc/84/22/83/557842283.db2.gz NKWVZIKBSQTBKU-UHFFFAOYSA-N -2 3 427.481 5.512 50 30 IKEAHL O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4cc5ccccc5cc4[O-])nc3c2)c1 ZINC000015135280 568664083 /nfs/dbraw/zinc/66/40/83/568664083.db2.gz YZYMSUGUDVWGKE-DHRITJCHSA-N -2 3 425.400 5.718 50 30 IKEAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(N=Cc3c([O-])ccc4ccccc43)cc2)cc1 ZINC000252460765 569184524 /nfs/dbraw/zinc/18/45/24/569184524.db2.gz HZWPWNBDPDQBLB-UHFFFAOYSA-N -2 3 446.528 5.496 50 30 IKEAHL COc1cc(/C=C2/CCC/C(=C/c3cc(Cl)c([O-])c(OC)c3)C2=O)cc(Cl)c1[O-] ZINC000035073436 521950228 /nfs/dbraw/zinc/95/02/28/521950228.db2.gz HVOVCVCXCXFKMY-LRSUZXNRSA-N -2 3 435.303 5.642 50 30 IKEAHL [O-]c1ccc(Br)cc1/C=N/c1ccc([O-])c(-c2nc3ccccc3s2)c1 ZINC000001883777 555722292 /nfs/dbraw/zinc/72/22/92/555722292.db2.gz MIGKQKBPMOFICQ-SSDVNMTOSA-N -2 3 425.307 5.888 50 30 IKEAHL Cc1nc([N-]c2ccc(C)cc2[N+](=O)[O-])sc1C(=O)/C=C/c1c([O-])ccc2ccccc21 ZINC000025586177 557217680 /nfs/dbraw/zinc/21/76/80/557217680.db2.gz XOEGCFSJMAPYHG-FMIVXFBMSA-N -2 3 445.500 6.167 50 30 IKEAHL COc1cc(-c2nc3ccccn3c2/N=C/c2cc(Cl)cc(Cl)c2[O-])ccc1[O-] ZINC000100067151 557223144 /nfs/dbraw/zinc/22/31/44/557223144.db2.gz BMWHCJOXCXPZEN-BHGWPJFGSA-N -2 3 428.275 5.479 50 30 IKEAHL CC(=Nc1cc(C)ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000018324757 557382361 /nfs/dbraw/zinc/38/23/61/557382361.db2.gz TYIIXVJIBOOJAN-WGOQTCKBSA-N -2 3 440.528 6.009 50 30 IKEAHL CC(=Nc1cc(C)ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000104092024 557450096 /nfs/dbraw/zinc/45/00/96/557450096.db2.gz XJPRVQPPZQZMHY-BHGWPJFGSA-N -2 3 432.427 5.361 50 30 IKEAHL Cc1ccc2oc(-c3ccc(N=Cc4cc(C)cc(Br)c4[O-])cc3[O-])nc2c1 ZINC000252591194 569192539 /nfs/dbraw/zinc/19/25/39/569192539.db2.gz AYWLYDJECWPBRF-UHFFFAOYSA-N -2 3 437.293 6.036 50 30 IKEAHL