smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000013679586 553483780 /nfs/dbraw/zinc/48/37/80/553483780.db2.gz FLEAXPVEWXZOIC-UHFFFAOYSA-N -2 1 513.622 4.602 40 0 KJABML O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)c1ccc(Br)s1 ZINC000014223886 553506283 /nfs/dbraw/zinc/50/62/83/553506283.db2.gz KBNHGRHIYVWCKO-UHFFFAOYSA-N -2 1 507.840 4.766 40 0 KJABML Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccn4)cc3)ccc2C)c1 ZINC000059852729 554452368 /nfs/dbraw/zinc/45/23/68/554452368.db2.gz ACIDNJBRMXBFIZ-UHFFFAOYSA-N -2 1 536.635 4.552 40 0 KJABML Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3Cl)cc2)n1 ZINC000059923007 554472944 /nfs/dbraw/zinc/47/29/44/554472944.db2.gz KNEQFYYFYIGRKQ-UHFFFAOYSA-N -2 1 572.068 4.601 40 0 KJABML Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccn4)cc3)c(Cl)c2)cc1 ZINC000059924156 554475020 /nfs/dbraw/zinc/47/50/20/554475020.db2.gz ANWHQPBGKSOHME-UHFFFAOYSA-N -2 1 557.053 4.897 40 0 KJABML Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc([N-]S(=O)(=O)c4ccccc4)ccc3Cl)cc2)n1 ZINC000060018534 554489948 /nfs/dbraw/zinc/48/99/48/554489948.db2.gz SWOKNZKMDLCQRZ-UHFFFAOYSA-N -2 1 572.068 4.601 40 0 KJABML Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccn4)cc3)cc2C)cc1 ZINC000060028625 554494035 /nfs/dbraw/zinc/49/40/35/554494035.db2.gz RVXPWMVRNHNKPD-UHFFFAOYSA-N -2 1 536.635 4.552 40 0 KJABML O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl ZINC000060028899 554496645 /nfs/dbraw/zinc/49/66/45/554496645.db2.gz JHFCIGRPMALPDU-UHFFFAOYSA-N -2 1 549.055 4.650 40 0 KJABML Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)cc2C)cc1 ZINC000060060126 554498448 /nfs/dbraw/zinc/49/84/48/554498448.db2.gz CSLWWIJYENEFRJ-UHFFFAOYSA-N -2 1 565.677 4.564 40 0 KJABML Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)ccc2C)c1 ZINC000060061031 554501631 /nfs/dbraw/zinc/50/16/31/554501631.db2.gz MRGVKZYEASBUFF-UHFFFAOYSA-N -2 1 565.677 4.564 40 0 KJABML O=C([O-])[C@@H](O)Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1 ZINC000094313239 553697144 /nfs/dbraw/zinc/69/71/44/553697144.db2.gz JEAVLSCJUQYFHT-LBPRGKRZSA-N -2 1 777.856 4.591 40 0 in-vitro KJABML O=C([O-])[C@H](O)Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1 ZINC000094313240 553697173 /nfs/dbraw/zinc/69/71/73/553697173.db2.gz JEAVLSCJUQYFHT-GFCCVEGCSA-N -2 1 777.856 4.591 40 0 in-vitro KJABML O=C([O-])[C@@H](O)c1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1 ZINC000094313241 553697137 /nfs/dbraw/zinc/69/71/37/553697137.db2.gz MORJGZQSVTUXOE-NSHDSACASA-N -2 1 763.829 4.721 40 0 in-vitro KJABML O=C([O-])[C@H](O)c1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1 ZINC000094313242 553697119 /nfs/dbraw/zinc/69/71/19/553697119.db2.gz MORJGZQSVTUXOE-LLVKDONJSA-N -2 1 763.829 4.721 40 0 in-vitro KJABML Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4cccs4)cc3)cc2)c1 ZINC000100090726 554211044 /nfs/dbraw/zinc/21/10/44/554211044.db2.gz ALYBAXGREVXXDG-UHFFFAOYSA-N -2 1 527.649 4.910 40 0 KJABML Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)cc2C)cc1 ZINC000100096248 554217351 /nfs/dbraw/zinc/21/73/51/554217351.db2.gz RJQNWOWFHUALNF-UHFFFAOYSA-N -2 1 542.664 4.614 40 0 KJABML CCOc1cc(C(c2c(C)[n-]n(-c3ccc(C(=O)[O-])cc3)c2=O)c2c(C)[nH]n(-c3ccc(C(=O)[O-])cc3)c2=O)ccc1O ZINC000100982636 554547872 /nfs/dbraw/zinc/54/78/72/554547872.db2.gz MKXOVEAUBPKTNH-UHFFFAOYSA-N -3 1 584.585 4.767 40 0 KJABML COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc([N-]S(=O)(=O)c4ccccc4)c3C)cc2)c1 ZINC000113619487 571440830 /nfs/dbraw/zinc/44/08/30/571440830.db2.gz BSMGILRIJIRHHL-UHFFFAOYSA-N -2 1 581.672 4.866 40 0 KJABML Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)c(Cl)c2)cc1 ZINC000140086440 571455043 /nfs/dbraw/zinc/45/50/43/571455043.db2.gz KECMCQROSLXDFR-UHFFFAOYSA-N -2 1 586.095 4.909 40 0 KJABML O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl ZINC000140093544 571455004 /nfs/dbraw/zinc/45/50/04/571455004.db2.gz SNIVOMDGFZRZPY-UHFFFAOYSA-N -2 1 549.055 4.650 40 0 KJABML Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)c(Cl)c2)cc1 ZINC000140138360 571455326 /nfs/dbraw/zinc/45/53/26/571455326.db2.gz CMZOSVMVPGBLOR-UHFFFAOYSA-N -2 1 572.068 4.601 40 0 KJABML Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)ccc2C)c1 ZINC000140139809 571455303 /nfs/dbraw/zinc/45/53/03/571455303.db2.gz GEDYPMASFIPPSJ-UHFFFAOYSA-N -2 1 579.704 4.873 40 0 KJABML O=C([O-])c1cccc(NS(=O)(=O)c2c(Br)c(Br)c(Br)c(Br)c2C(=O)[O-])c1 ZINC000150492523 571517246 /nfs/dbraw/zinc/51/72/46/571517246.db2.gz MWFKNBDIZHUINS-UHFFFAOYSA-N -2 1 636.894 4.934 40 0 KJABML Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)c(Cl)c2)cc1 ZINC000215911599 571587341 /nfs/dbraw/zinc/58/73/41/571587341.db2.gz CAPHRLSCMGRNIV-UHFFFAOYSA-N -2 1 563.082 4.959 40 0 KJABML O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl ZINC000215916489 571587562 /nfs/dbraw/zinc/58/75/62/571587562.db2.gz LHUZDKQZASGZLC-UHFFFAOYSA-N -2 1 543.026 4.589 40 0 KJABML Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)ccc2C)c1 ZINC000215969194 571590075 /nfs/dbraw/zinc/59/00/75/571590075.db2.gz AAMJMZCMCOVHKR-UHFFFAOYSA-N -2 1 565.677 4.564 40 0 KJABML Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)ccc2C)c1 ZINC000215999854 571591375 /nfs/dbraw/zinc/59/13/75/571591375.db2.gz UCWADYIESOFFPB-UHFFFAOYSA-N -2 1 565.677 4.564 40 0 KJABML O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl ZINC000216007240 571591703 /nfs/dbraw/zinc/59/17/03/571591703.db2.gz AKMSILRQAJJUPR-UHFFFAOYSA-N -2 1 543.026 4.589 40 0 KJABML Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)[N-]c4ccccc4C)c3)cc2)n1 ZINC000216018156 571592074 /nfs/dbraw/zinc/59/20/74/571592074.db2.gz NPIRCENQJVWEHC-UHFFFAOYSA-N -2 1 565.677 4.564 40 0 KJABML Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)ccc2C)c1 ZINC000216285849 571594295 /nfs/dbraw/zinc/59/42/95/571594295.db2.gz SEVGDOCSVIHDSP-UHFFFAOYSA-N -2 1 579.704 4.873 40 0 KJABML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)[O-])o2)cc1[N-]S(C)(=O)=O ZINC000225490820 571860911 /nfs/dbraw/zinc/86/09/11/571860911.db2.gz WPVJSWFQLQLQRQ-DQEYMECFSA-N -2 1 564.645 4.597 40 0 KJABML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3C(=O)[O-])o2)cc1[N-]S(C)(=O)=O ZINC000225490857 571860850 /nfs/dbraw/zinc/86/08/50/571860850.db2.gz WPVJSWFQLQLQRQ-RPBOFIJWSA-N -2 1 564.645 4.597 40 0 KJABML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)[O-])o2)cc1[N-]S(C)(=O)=O ZINC000225490883 571860838 /nfs/dbraw/zinc/86/08/38/571860838.db2.gz WPVJSWFQLQLQRQ-LOSJGSFVSA-N -2 1 564.645 4.597 40 0 KJABML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)[O-])o2)cc1[N-]S(C)(=O)=O ZINC000225490917 571860860 /nfs/dbraw/zinc/86/08/60/571860860.db2.gz WPVJSWFQLQLQRQ-JWQCQUIFSA-N -2 1 564.645 4.597 40 0 KJABML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)[O-])c3)o2)cc1[N-]S(C)(=O)=O ZINC000225490961 571861018 /nfs/dbraw/zinc/86/10/18/571861018.db2.gz LCNMGOXSCZCURE-DQEYMECFSA-N -2 1 564.645 4.597 40 0 KJABML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(C(=O)[O-])c3)o2)cc1[N-]S(C)(=O)=O ZINC000225490987 571861055 /nfs/dbraw/zinc/86/10/55/571861055.db2.gz LCNMGOXSCZCURE-RPBOFIJWSA-N -2 1 564.645 4.597 40 0 KJABML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)[O-])c3)o2)cc1[N-]S(C)(=O)=O ZINC000225491021 571860967 /nfs/dbraw/zinc/86/09/67/571860967.db2.gz LCNMGOXSCZCURE-LOSJGSFVSA-N -2 1 564.645 4.597 40 0 KJABML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)[O-])c3)o2)cc1[N-]S(C)(=O)=O ZINC000225491058 571861003 /nfs/dbraw/zinc/86/10/03/571861003.db2.gz LCNMGOXSCZCURE-JWQCQUIFSA-N -2 1 564.645 4.597 40 0 KJABML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)[O-])cc3)o2)cc1[N-]S(C)(=O)=O ZINC000225491104 571860969 /nfs/dbraw/zinc/86/09/69/571860969.db2.gz XKKHNAZSVCDLFI-DQEYMECFSA-N -2 1 564.645 4.597 40 0 KJABML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)[O-])cc3)o2)cc1[N-]S(C)(=O)=O ZINC000225491133 571861520 /nfs/dbraw/zinc/86/15/20/571861520.db2.gz XKKHNAZSVCDLFI-RPBOFIJWSA-N -2 1 564.645 4.597 40 0 KJABML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)[O-])cc3)o2)cc1[N-]S(C)(=O)=O ZINC000225491170 571861528 /nfs/dbraw/zinc/86/15/28/571861528.db2.gz XKKHNAZSVCDLFI-LOSJGSFVSA-N -2 1 564.645 4.597 40 0 KJABML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)[O-])cc3)o2)cc1[N-]S(C)(=O)=O ZINC000225491208 571861652 /nfs/dbraw/zinc/86/16/52/571861652.db2.gz XKKHNAZSVCDLFI-JWQCQUIFSA-N -2 1 564.645 4.597 40 0 KJABML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)cc1[N-]S(C)(=O)=O ZINC000225492469 571862342 /nfs/dbraw/zinc/86/23/42/571862342.db2.gz DNGFEHSUAQFKCS-UIOOFZCWSA-N -2 1 578.672 4.905 40 0 KJABML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)cc1[N-]S(C)(=O)=O ZINC000225492503 571862559 /nfs/dbraw/zinc/86/25/59/571862559.db2.gz DNGFEHSUAQFKCS-FTJBHMTQSA-N -2 1 578.672 4.905 40 0 KJABML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)cc1[N-]S(C)(=O)=O ZINC000225492535 571862583 /nfs/dbraw/zinc/86/25/83/571862583.db2.gz DNGFEHSUAQFKCS-IZZNHLLZSA-N -2 1 578.672 4.905 40 0 KJABML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)cc1[N-]S(C)(=O)=O ZINC000225492565 571862575 /nfs/dbraw/zinc/86/25/75/571862575.db2.gz DNGFEHSUAQFKCS-CLJLJLNGSA-N -2 1 578.672 4.905 40 0 KJABML Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)ccc1C ZINC000408544710 572216324 /nfs/dbraw/zinc/21/63/24/572216324.db2.gz IXFAFKUGJRCFJT-UHFFFAOYSA-N -2 1 542.664 4.614 40 0 KJABML Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)ccc2C)c1 ZINC000408546452 572223374 /nfs/dbraw/zinc/22/33/74/572223374.db2.gz SRZFPPFNJNQGEH-UHFFFAOYSA-N -2 1 556.691 4.922 40 0 KJABML COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)[N-]c4ccccc4)c3)cc2)c1 ZINC000408549019 572230384 /nfs/dbraw/zinc/23/03/84/572230384.db2.gz VSSCQBIXDIUHGR-UHFFFAOYSA-N -2 1 581.672 4.866 40 0 KJABML COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C(=O)[O-])n2)c1 ZINC000408630818 572286539 /nfs/dbraw/zinc/28/65/39/572286539.db2.gz BIATZVRVMQQILM-KSEXSDGBSA-N -2 1 533.562 4.984 40 0 KJABML COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C(=O)[O-])n2)c1 ZINC000408631271 572287254 /nfs/dbraw/zinc/28/72/54/572287254.db2.gz CWBKMZXNJVLMRT-MTJSOVHGSA-N -2 1 507.524 4.973 40 0 KJABML O=C([O-])COc1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1Br ZINC000408631687 572287816 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LGOSIPZGZZAFAO-UUASQNMZSA-N -2 1 560.753 4.935 40 0 KJABML COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C(=O)[O-])n2)c1 ZINC000408633149 572289869 /nfs/dbraw/zinc/28/98/69/572289869.db2.gz LUVMFHZROCCKHL-QRVIBDJDSA-N -2 1 533.562 4.984 40 0 KJABML COc1cc(OC)cc(-c2nc(SC(=Cc3cc(I)cc(I)c3[O-])C(=O)[O-])n[nH]2)c1 ZINC000408633170 572289818 /nfs/dbraw/zinc/28/98/18/572289818.db2.gz LYKCRWXRQNIFGY-UUASQNMZSA-N -2 1 651.220 4.622 40 0 KJABML O=C([O-])/C(=C/c1cc(I)cc(I)c1[O-])Sc1nc2ccccc2o1 ZINC000408633273 572289944 /nfs/dbraw/zinc/28/99/44/572289944.db2.gz JPITXXYPZGURKT-MLPAPPSSSA-N -2 1 565.126 4.960 40 0 KJABML COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(-c4cc(C(=O)[O-])ccc4C)o3)C(=O)[O-])n2)c1 ZINC000408633405 572290046 /nfs/dbraw/zinc/29/00/46/572290046.db2.gz MVRFEFVXLCXEGB-MTJSOVHGSA-N -2 1 507.524 4.973 40 0 KJABML COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Cl)cc(I)c3[O-])C(=O)[O-])n[nH]2)c1 ZINC000408633727 572290502 /nfs/dbraw/zinc/29/05/02/572290502.db2.gz OVARSXQVJXCLCO-UUASQNMZSA-N -2 1 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