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(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1c([O-])cc(S(=O)(=O)[O-])c2ccccc21 ZINC000004546516 552465735 /nfs/dbraw/zinc/46/57/35/552465735.db2.gz QTZMAXMJTAFVLL-QURGRASLSA-N -4 3 554.536 3.560 40 10 KHCBHL CCOC(=O)c1cc(Cl)cc2c([O-])c3c(nc12)C(=O)c1c([O-])c2cc(Cl)cc(C(=O)OCC)c2nc1C3=O ZINC000005386043 552500379 /nfs/dbraw/zinc/50/03/79/552500379.db2.gz KHDVIDVGVMKSKB-UHFFFAOYSA-N -2 3 555.326 3.805 40 10 KHCBHL COc1cc(/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)cc(I)c1[O-] ZINC000036613112 554226252 /nfs/dbraw/zinc/22/62/52/554226252.db2.gz RNRZUEZJZCSOSO-UKTHLTGXSA-N -2 3 507.371 3.852 40 10 KHCBHL COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1[O-] ZINC000100194906 554245861 /nfs/dbraw/zinc/24/58/61/554245861.db2.gz VRIDCJLVUZMYIJ-SDQBBNPISA-N -2 3 512.179 3.757 40 10 KHCBHL O=C([N-]N1C(=O)/C(=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)SC1=S)c1ccccc1Cl ZINC000101016949 554560644 /nfs/dbraw/zinc/56/06/44/554560644.db2.gz TTWLDBLFPIHCCQ-BUHFOSPRSA-N -2 3 569.498 3.915 40 10 KHCBHL CC1(C)CC(=O)C(CC2C(=O)c3ccccc3C2=O)=C([O-])C1=C([O-])C(=O)Nc1cccc2ccc(O)cc21 ZINC000102967954 555180427 /nfs/dbraw/zinc/18/04/27/555180427.db2.gz KBLDJIBQZZQFFC-GBXCKJPGSA-N -2 3 511.530 3.939 40 10 KHCBHL CC1(C)CC(=O)C(CC2C(=O)c3ccccc3C2=O)=C([O-])C1=C([O-])C(=O)Nc1cccc2ccc(O)cc21 ZINC000102967956 555180433 /nfs/dbraw/zinc/18/04/33/555180433.db2.gz KBLDJIBQZZQFFC-HYBUGGRVSA-N -2 3 511.530 3.939 40 10 KHCBHL CC1(C)CC(=O)C(CC2C(=O)c3ccccc3C2=O)=C([O-])C1=C([O-])C(=O)Nc1cccc2ccc(O)cc21 ZINC000102967957 555180361 /nfs/dbraw/zinc/18/03/61/555180361.db2.gz KBLDJIBQZZQFFC-RDPSFJRHSA-N -2 3 511.530 3.939 40 10 KHCBHL CC1(C)CC(=O)C(CC2C(=O)c3ccccc3C2=O)=C([O-])C1=C([O-])C(=O)Nc1cccc2ccc(O)cc21 ZINC000102967958 555180645 /nfs/dbraw/zinc/18/06/45/555180645.db2.gz KBLDJIBQZZQFFC-YKSBVNFPSA-N -2 3 511.530 3.939 40 10 KHCBHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(I)c1[O-] ZINC000103814587 555482334 /nfs/dbraw/zinc/48/23/34/555482334.db2.gz HNOJMGWMPNRRRO-WUXMJOGZSA-N -2 3 557.138 3.743 40 10 KHCBHL O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C\c1cc(Br)cc(I)c1[O-] ZINC000103851134 571364757 /nfs/dbraw/zinc/36/47/57/571364757.db2.gz CRMPRKUUXXCMMX-POHAHGRESA-N -2 3 547.143 3.730 40 10 KHCBHL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(Br)c(Br)c1[O-] ZINC000103851428 571364927 /nfs/dbraw/zinc/36/49/27/571364927.db2.gz VJWCKCWMYVYOCP-RMKNXTFCSA-N -2 3 530.169 3.896 40 10 KHCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1[O-] ZINC000103859335 571367018 /nfs/dbraw/zinc/36/70/18/571367018.db2.gz SXTSGKWKJOOABK-NTUHNPAUSA-N -2 3 557.138 3.824 40 10 KHCBHL O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc([O-])c(I)c1 ZINC000103860333 571367398 /nfs/dbraw/zinc/36/73/98/571367398.db2.gz FUOQMHSWSRWTQS-KPKJPENVSA-N -2 3 529.153 3.591 40 10 KHCBHL CCc1cc(OCc2ccccc2C=C2C(=O)[N-]C(=S)NC2=O)c(CC)cc1COc1ccccc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000150409553 571481977 /nfs/dbraw/zinc/48/19/77/571481977.db2.gz GMBGOHIVYROZFD-UHFFFAOYSA-N -2 3 654.770 3.798 40 10 KHCBHL Cc1cc2c(c(-c3c([O-])c(C)cc4c3C(=O)c3c(O)cc([O-])cc3C4=O)c1[O-])C(=O)c1c(O)cc([O-])cc1C2=O ZINC000225421023 1066860363 /nfs/dbraw/zinc/86/03/63/1066860363.db2.gz MWQLCNFTZCIMQR-UHFFFAOYSA-N -4 3 538.464 3.755 40 10 biogenic,in-vitro KHCBHL CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4cccc(C)c4)cc3)C2=O)cc1 ZINC000408526819 572158847 /nfs/dbraw/zinc/15/88/47/572158847.db2.gz CLVDHPOVONRHMH-XQNSMLJCSA-N -2 3 520.567 3.773 40 10 KHCBHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C3=O)cc2)cc1 ZINC000408528630 572164960 /nfs/dbraw/zinc/16/49/60/572164960.db2.gz HYMACFBTWQGQIH-HZHRSRAPSA-N -2 3 504.568 3.991 40 10 KHCBHL CCc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2OC)C1=O ZINC000408531175 572175137 /nfs/dbraw/zinc/17/51/37/572175137.db2.gz NKLSBQJDGLKJKK-CAPFRKAQSA-N -2 3 520.567 3.637 40 10 KHCBHL CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4)cc3)C2=O)cc1 ZINC000408531203 572175175 /nfs/dbraw/zinc/17/51/75/572175175.db2.gz NMYVWLWGRIUMMK-XQNSMLJCSA-N -2 3 520.567 3.773 40 10 KHCBHL Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3)C2=O)c1 ZINC000408532014 572178168 /nfs/dbraw/zinc/17/81/68/572178168.db2.gz PIOYLEHOXBICOF-RCCKNPSSSA-N -2 3 504.568 3.991 40 10 KHCBHL COc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4Cl)C3=O)cc2)cc1 ZINC000408532694 572180677 /nfs/dbraw/zinc/18/06/77/572180677.db2.gz QUAQAJBCBOOZSY-XMHGGMMESA-N -2 3 526.958 3.728 40 10 KHCBHL COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4ccc(Cl)cc4)cc3)C2=O)cc1 ZINC000408532899 572181481 /nfs/dbraw/zinc/18/14/81/572181481.db2.gz MXWSXIYWTJTWMS-STZFKDTASA-N -2 3 526.958 3.728 40 10 KHCBHL COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000408535004 572187539 /nfs/dbraw/zinc/18/75/39/572187539.db2.gz XCKBIXRTQDHQGF-HMMYKYKNSA-N -2 3 520.567 3.692 40 10 KHCBHL CCc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)C1=O ZINC000408536586 572191668 /nfs/dbraw/zinc/19/16/68/572191668.db2.gz WTMFVGZJHOTWLM-LTGZKZEYSA-N -2 3 504.568 3.937 40 10 KHCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c(Br)c(Br)c1[O-] ZINC000408694697 1066543391 /nfs/dbraw/zinc/54/33/91/1066543391.db2.gz LPGOAEBKJAMGDM-YRNVUSSQSA-N -2 3 502.159 3.720 40 10 KHCBHL CCOc1cccc(N2C(=O)/C(=C\c3cc(Br)cc(I)c3[O-])C(=O)[N-]C2=S)c1 ZINC000408740535 1066564247 /nfs/dbraw/zinc/56/42/47/1066564247.db2.gz GTKHHPHURPUGCX-AUWJEWJLSA-N -2 3 573.206 3.989 40 10 KHCBHL CCOc1cccc(N2C(=O)/C(=C\c3cc(Cl)cc(I)c3[O-])C(=O)[N-]C2=S)c1 ZINC000408742942 1066563690 /nfs/dbraw/zinc/56/36/90/1066563690.db2.gz UHUCKELYQFDLJM-AUWJEWJLSA-N -2 3 528.755 3.880 40 10 KHCBHL Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)ccc1Br ZINC000408763662 1066570459 /nfs/dbraw/zinc/57/04/59/1066570459.db2.gz ONKMUBIDOJBZCF-KPKJPENVSA-N -2 3 527.112 3.734 40 10 KHCBHL O=c1[n-]c(=S)n(-c2ccccc2)c([O-])c1C=C1C(=O)[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O ZINC000408850538 1066595407 /nfs/dbraw/zinc/59/54/07/1066595407.db2.gz BPVIQAPTMGUQBQ-BIXPWFSUSA-N -3 3 568.655 3.728 40 10 KHCBHL O=c1[n-]c(=S)n(-c2ccccc2)c([O-])c1C=C1C(=O)[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O ZINC000408850539 1066221641 /nfs/dbraw/zinc/22/16/41/1066221641.db2.gz BPVIQAPTMGUQBQ-PYLVJIKSSA-N -3 3 568.655 3.728 40 10 KHCBHL O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1cc(Cl)cc(I)c1[O-] ZINC000408851537 1066595199 /nfs/dbraw/zinc/59/51/99/1066595199.db2.gz CLHLOJJNWSWQLT-UXBLZVDNSA-N -2 3 502.692 3.621 40 10 KHCBHL O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1cc(I)cc(I)c1[O-] ZINC000408854404 1066594040 /nfs/dbraw/zinc/59/40/40/1066594040.db2.gz FDPQNSVEAVHDHT-UXBLZVDNSA-N -2 3 594.143 3.572 40 10 KHCBHL Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc([O-])c(I)c2)C(=O)[N-]C1=S ZINC000408903995 1066226537 /nfs/dbraw/zinc/22/65/37/1066226537.db2.gz CCYVXDUYVLCCEN-KPKJPENVSA-N -2 3 543.180 3.899 40 10 KHCBHL O=C1[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc([O-])c(I)c1 ZINC000408904677 1066191571 /nfs/dbraw/zinc/19/15/71/1066191571.db2.gz MYCLLXIGVBNIOK-BJMVGYQFSA-N -2 3 503.079 3.970 40 10 KHCBHL Cc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=Cc2ccc([O-])c(I)c2)C1=O ZINC000408911073 1066607470 /nfs/dbraw/zinc/60/74/70/1066607470.db2.gz YJYDNMYFRRWCLG-KPKJPENVSA-N -2 3 527.112 3.734 40 10 KHCBHL O=C1[N-]C(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc([O-])c(I)c1 ZINC000408962028 1066640277 /nfs/dbraw/zinc/64/02/77/1066640277.db2.gz FSDZISMVUYRELF-RMKNXTFCSA-N -2 3 503.079 3.970 40 10 KHCBHL O=C1[N-]C(=O)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc([O-])c(I)c1 ZINC000408962634 1066639235 /nfs/dbraw/zinc/63/92/35/1066639235.db2.gz IQLFKYQPNOEQGR-BJMVGYQFSA-N -2 3 503.079 3.970 40 10 KHCBHL O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc([O-])c(I)c1 ZINC000408963115 1066638821 /nfs/dbraw/zinc/63/88/21/1066638821.db2.gz MSBOHUODLJJBFL-WUXMJOGZSA-N -2 3 529.153 3.591 40 10 KHCBHL COc1ccc(N2C(=O)/C(=C/c3cc(OC)c([O-])c(Br)c3Br)C(=O)[N-]C2=S)cc1 ZINC000409015116 1066662574 /nfs/dbraw/zinc/66/25/74/1066662574.db2.gz YRIDLNLEDJYDOG-KPKJPENVSA-N -2 3 542.205 3.766 40 10 KHCBHL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c(Br)c(Br)c1[O-] ZINC000409021418 1066670847 /nfs/dbraw/zinc/67/08/47/1066670847.db2.gz GKXFRHOZTMSXMY-VZUCSPMQSA-N -2 3 530.169 3.896 40 10 KHCBHL COc1ccc(N2C(=O)/C(=C/c3cc(OC)c([O-])c(Br)c3Br)C(=O)[N-]C2=S)c(OC)c1 ZINC000409092034 1066263212 /nfs/dbraw/zinc/26/32/12/1066263212.db2.gz XCTZFBRYTWAMFG-IZZDOVSWSA-N -2 3 572.231 3.774 40 10 KHCBHL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3OC)C2=O)c(Br)c(Br)c1[O-] ZINC000409173609 1066270427 /nfs/dbraw/zinc/27/04/27/1066270427.db2.gz MJGGWHVXTISGLM-JXMROGBWSA-N -2 3 542.205 3.766 40 10 KHCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(Br)c(Br)c1[O-] ZINC000409196417 1066760221 /nfs/dbraw/zinc/76/02/21/1066760221.db2.gz ZZJOUIIDMJHDEO-KPKJPENVSA-N -3 3 570.215 3.845 40 10 KHCBHL O=C1[N-]C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1ccc([O-])c(I)c1 ZINC000409246060 1066772675 /nfs/dbraw/zinc/77/26/75/1066772675.db2.gz DHYALACRECCXAZ-WUXMJOGZSA-N -2 3 518.254 3.847 40 10 KHCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(Br)c(Br)c1[O-] ZINC000409374692 1066810023 /nfs/dbraw/zinc/81/00/23/1066810023.db2.gz WTYHTLUKCNTLBH-IZZDOVSWSA-N -2 3 514.126 3.571 40 10 KHCBHL