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(NC(=S)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002552049 552129583 /nfs/dbraw/zinc/12/95/83/552129583.db2.gz CCMVNJGXZCODKQ-UHFFFAOYSA-N -1 1 501.502 3.431 50 5 KGBAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)c2)cc1 ZINC000002654242 552148053 /nfs/dbraw/zinc/14/80/53/552148053.db2.gz OWOPFZKQXPIUHY-UHFFFAOYSA-N -1 1 503.464 3.339 50 5 KGBAMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)c1 ZINC000002845284 552200382 /nfs/dbraw/zinc/20/03/82/552200382.db2.gz MEKYOMCUUHXILY-UHFFFAOYSA-N -1 1 532.600 3.417 50 5 KGBAMM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000003282208 552336407 /nfs/dbraw/zinc/33/64/07/552336407.db2.gz CREBLJVONNWXDI-OAHLLOKOSA-N -1 1 557.537 3.359 50 5 KGBAMM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000004529168 552463186 /nfs/dbraw/zinc/46/31/86/552463186.db2.gz CREBLJVONNWXDI-HNNXBMFYSA-N -1 1 557.537 3.359 50 5 KGBAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@@H](C)C[C@H]43)C2=O)cc1OC ZINC000008974522 553195729 /nfs/dbraw/zinc/19/57/29/553195729.db2.gz HLWLHPKYKMOXKD-BPCUXKTRSA-N -1 1 522.558 3.081 50 5 KGBAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@H](C)C[C@H]43)C2=O)cc1OC ZINC000008974523 553195743 /nfs/dbraw/zinc/19/57/43/553195743.db2.gz HLWLHPKYKMOXKD-HNVUPHGUSA-N -1 1 522.558 3.081 50 5 KGBAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCCC[C@@H]43)C2=O)cc1OC ZINC000009232990 553224017 /nfs/dbraw/zinc/22/40/17/553224017.db2.gz KQVPPEGEHAPOCW-YIXXDRMTSA-N -1 1 522.558 3.225 50 5 KGBAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCCC[C@@H]43)C2=O)cc1OC ZINC000009232993 553223981 /nfs/dbraw/zinc/22/39/81/553223981.db2.gz KQVPPEGEHAPOCW-KCWPFWIISA-N -1 1 522.558 3.225 50 5 KGBAMM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 ZINC000012376423 553361497 /nfs/dbraw/zinc/36/14/97/553361497.db2.gz GIGRYAROVNOOBB-RBJSKKJNSA-N -1 1 511.538 3.111 50 5 KGBAMM O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCOCC3)cc2)c1 ZINC000020072963 553676274 /nfs/dbraw/zinc/67/62/74/553676274.db2.gz XBEFXZWPDLSZDA-UHFFFAOYSA-N -1 1 510.528 3.120 50 5 KGBAMM C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000035544299 554058903 /nfs/dbraw/zinc/05/89/03/554058903.db2.gz ZMFPNMUHUISZNQ-OAHLLOKOSA-N -1 1 511.512 3.236 50 5 KGBAMM C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000035544303 554059205 /nfs/dbraw/zinc/05/92/05/554059205.db2.gz ZMFPNMUHUISZNQ-HNNXBMFYSA-N -1 1 511.512 3.236 50 5 KGBAMM Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[n-]c(=O)c1NC(=O)c1ccc(Br)cc1 ZINC000038139074 554258927 /nfs/dbraw/zinc/25/89/27/554258927.db2.gz GVXFGRCMDKZGAZ-UHFFFAOYSA-N -1 1 519.337 3.006 50 5 KGBAMM COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000098008891 554067781 /nfs/dbraw/zinc/06/77/81/554067781.db2.gz WZRZQGAKQAARFH-VAVYLYDRSA-N -1 1 541.564 3.120 50 5 KGBAMM COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000098008892 554067933 /nfs/dbraw/zinc/06/79/33/554067933.db2.gz WZRZQGAKQAARFH-IRPSRAIASA-N -1 1 541.564 3.120 50 5 KGBAMM CC1=CC(C)(C)N2C(=O)/C(=C3\NC(=S)[N-]C3=O)c3cc(OC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc1c32 ZINC000100121361 554224430 /nfs/dbraw/zinc/22/44/30/554224430.db2.gz YENKMJLVZYLNJH-LELGYBIGSA-N -1 1 516.535 3.471 50 5 KGBAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@H](C)C[C@@H]43)C2=O)cc1OC ZINC000102788153 555068246 /nfs/dbraw/zinc/06/82/46/555068246.db2.gz HLWLHPKYKMOXKD-LOMBHUIZSA-N -1 1 522.558 3.081 50 5 KGBAMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1NNS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000102972830 555182839 /nfs/dbraw/zinc/18/28/39/555182839.db2.gz JYNBJBFXGQWKGG-UHFFFAOYSA-N -1 1 540.963 3.126 50 5 KGBAMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000103002263 555201691 /nfs/dbraw/zinc/20/16/91/555201691.db2.gz NMYBPSCBFDVOPJ-UHFFFAOYSA-N -1 1 554.566 3.239 50 5 KGBAMM NS(=O)(=O)c1ccc(CNc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2[N+](=O)[O-])cc1 ZINC000103005717 555203805 /nfs/dbraw/zinc/20/38/05/555203805.db2.gz ZHSKQTYHLUAYPQ-UHFFFAOYSA-N -1 1 541.405 3.418 50 5 KGBAMM COC(=O)c1cc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)cc([N+](=O)[O-])c1 ZINC000103011945 555206699 /nfs/dbraw/zinc/20/66/99/555206699.db2.gz WZYYCOYNBWQTQA-UHFFFAOYSA-N -1 1 570.580 3.280 50 5 KGBAMM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 ZINC000103022441 555213669 /nfs/dbraw/zinc/21/36/69/555213669.db2.gz GIGRYAROVNOOBB-CUBQBAPOSA-N -1 1 511.538 3.111 50 5 KGBAMM Cc1ccc(NC(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c([N+](=O)[O-])c1 ZINC000103090805 555269723 /nfs/dbraw/zinc/26/97/23/555269723.db2.gz FEBYSRLOULNSHQ-UHFFFAOYSA-N -1 1 527.511 3.271 50 5 KGBAMM CCOP(OCC)C(=O)C(=O)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]c1-c1ccccc1 ZINC000104194407 571376514 /nfs/dbraw/zinc/37/65/14/571376514.db2.gz XVVSDORAZCJSBP-KRWDZBQOSA-N -1 1 502.376 3.351 50 5 KGBAMM CCOP(OCC)C(=O)C(=O)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]c1-c1ccccc1 ZINC000104194412 571376542 /nfs/dbraw/zinc/37/65/42/571376542.db2.gz XVVSDORAZCJSBP-QGZVFWFLSA-N -1 1 502.376 3.351 50 5 KGBAMM Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)c1c(-c2ccccc2)[n-]n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O ZINC000104194435 571376531 /nfs/dbraw/zinc/37/65/31/571376531.db2.gz AAWHETJLYYYSAI-FQEVSTJZSA-N -1 1 532.425 3.295 50 5 KGBAMM Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)c1c(-c2ccccc2)[n-]n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O ZINC000104194442 571376582 /nfs/dbraw/zinc/37/65/82/571376582.db2.gz AAWHETJLYYYSAI-HXUWFJFHSA-N -1 1 532.425 3.295 50 5 KGBAMM CC(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1 ZINC000104194462 571376594 /nfs/dbraw/zinc/37/65/94/571376594.db2.gz IAVRBSPMMYIFLH-NRFANRHFSA-N -1 1 515.438 3.281 50 5 KGBAMM CC(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1 ZINC000104194466 571376574 /nfs/dbraw/zinc/37/65/74/571376574.db2.gz IAVRBSPMMYIFLH-OAQYLSRUSA-N -1 1 515.438 3.281 50 5 KGBAMM CC(=O)c1cccc(NC(=O)C(=O)c2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)c1 ZINC000104194470 571376509 /nfs/dbraw/zinc/37/65/09/571376509.db2.gz SPXRAGUXOXIXIX-NRFANRHFSA-N -1 1 515.438 3.281 50 5 KGBAMM CC(=O)c1cccc(NC(=O)C(=O)c2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)c1 ZINC000104194475 571376619 /nfs/dbraw/zinc/37/66/19/571376619.db2.gz SPXRAGUXOXIXIX-OAQYLSRUSA-N -1 1 515.438 3.281 50 5 KGBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)cc1 ZINC000150451748 571503045 /nfs/dbraw/zinc/50/30/45/571503045.db2.gz DDNXOTZNERXQNY-UHFFFAOYSA-N -1 1 688.741 3.488 50 5 KGBAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCCC[C@H]43)C2=O)cc1OC ZINC000229995830 572177130 /nfs/dbraw/zinc/17/71/30/572177130.db2.gz KQVPPEGEHAPOCW-HOFKKMOUSA-N -1 1 522.558 3.429 50 5 KGBAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCCC[C@H]43)C2=O)cc1OC ZINC000229995838 572177043 /nfs/dbraw/zinc/17/70/43/572177043.db2.gz KQVPPEGEHAPOCW-WNCULLNHSA-N -1 1 522.558 3.429 50 5 KGBAMM COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5)C[C@H]43)C2=O)cc1 ZINC000230055754 572181656 /nfs/dbraw/zinc/18/16/56/572181656.db2.gz WZRZQGAKQAARFH-SVEHJYQDSA-N -1 1 541.564 3.120 50 5 KGBAMM COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5)C[C@H]43)C2=O)cc1 ZINC000230055762 572181609 /nfs/dbraw/zinc/18/16/09/572181609.db2.gz WZRZQGAKQAARFH-ABYGYWHVSA-N -1 1 541.564 3.120 50 5 KGBAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@@H]43)C2=O)cc1 ZINC000245324827 572230779 /nfs/dbraw/zinc/23/07/79/572230779.db2.gz AEPWCAQCZHVLSJ-FEXQNWGNSA-N -1 1 508.531 3.290 50 5 KGBAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@@H]43)C2=O)cc1 ZINC000245324828 572230827 /nfs/dbraw/zinc/23/08/27/572230827.db2.gz AEPWCAQCZHVLSJ-WRXLHPQTSA-N -1 1 508.531 3.290 50 5 KGBAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@H]43)C2=O)cc1 ZINC000245324829 572230875 /nfs/dbraw/zinc/23/08/75/572230875.db2.gz AEPWCAQCZHVLSJ-XKUOLTRDSA-N -1 1 508.531 3.290 50 5 KGBAMM COc1cc(CN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@@H]43)C2=O)cc(OC)c1 ZINC000245325181 572231375 /nfs/dbraw/zinc/23/13/75/572231375.db2.gz CVQFWTGDVCKCAV-JLJFWFJYSA-N -1 1 524.530 3.256 50 5 KGBAMM COc1cc(CN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@H]43)C2=O)cc(OC)c1 ZINC000245325183 572231507 /nfs/dbraw/zinc/23/15/07/572231507.db2.gz CVQFWTGDVCKCAV-UFLLWDOWSA-N -1 1 524.530 3.256 50 5 KGBAMM COc1cc(CN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@@H]43)C2=O)cc(OC)c1 ZINC000245325186 572231335 /nfs/dbraw/zinc/23/13/35/572231335.db2.gz CVQFWTGDVCKCAV-VRQUXAHSSA-N -1 1 524.530 3.256 50 5 KGBAMM