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(N[N-]S(=O)(=O)c1ccccc1-c1nn[n-]n1)[C@H]1COCCO1 ZINC000823280538 599690113 /nfs/dbraw/zinc/69/01/13/599690113.db2.gz AFYKSHXYAFCQPI-SECBINFHSA-N -2 3 354.348 -1.408 20 50 FAGDHL O=C(N[N-]S(=O)(=O)c1ccccc1-c1nnn[n-]1)[C@H]1COCCO1 ZINC000823280538 599690112 /nfs/dbraw/zinc/69/01/12/599690112.db2.gz AFYKSHXYAFCQPI-SECBINFHSA-N -2 3 354.348 -1.408 20 50 FAGDHL O=C(N[N-]S(=O)(=O)c1ccccc1-c1nn[n-]n1)[C@@H]1COCCO1 ZINC000823280539 599690057 /nfs/dbraw/zinc/69/00/57/599690057.db2.gz AFYKSHXYAFCQPI-VIFPVBQESA-N -2 3 354.348 -1.408 20 50 FAGDHL O=C(N[N-]S(=O)(=O)c1ccccc1-c1nnn[n-]1)[C@@H]1COCCO1 ZINC000823280539 599690056 /nfs/dbraw/zinc/69/00/56/599690056.db2.gz AFYKSHXYAFCQPI-VIFPVBQESA-N -2 3 354.348 -1.408 20 50 FAGDHL O=C(N[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1F)[C@H]1COCCO1 ZINC000823280577 599690045 /nfs/dbraw/zinc/69/00/45/599690045.db2.gz BUAPWGMHCIZDEK-SECBINFHSA-N -2 3 372.338 -1.269 20 50 FAGDHL O=C(N[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1F)[C@@H]1COCCO1 ZINC000823280578 599690022 /nfs/dbraw/zinc/69/00/22/599690022.db2.gz BUAPWGMHCIZDEK-VIFPVBQESA-N -2 3 372.338 -1.269 20 50 FAGDHL O=C(N[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1)[C@@H]1COCCO1 ZINC000823280960 599690011 /nfs/dbraw/zinc/69/00/11/599690011.db2.gz JYFZSNHNKBLWLR-JTQLQIEISA-N -2 3 354.348 -1.408 20 50 FAGDHL O=C(N[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1)[C@H]1COCCO1 ZINC000823280961 599690134 /nfs/dbraw/zinc/69/01/34/599690134.db2.gz JYFZSNHNKBLWLR-SNVBAGLBSA-N -2 3 354.348 -1.408 20 50 FAGDHL O=C(N[N-]S(=O)(=O)c1cccc(-c2nn[n-]n2)c1)[C@@H]1COCCO1 ZINC000823281450 599690185 /nfs/dbraw/zinc/69/01/85/599690185.db2.gz SJZCYRSQIWTXQC-JTQLQIEISA-N -2 3 354.348 -1.408 20 50 FAGDHL O=C(N[N-]S(=O)(=O)c1cccc(-c2nnn[n-]2)c1)[C@@H]1COCCO1 ZINC000823281450 599690184 /nfs/dbraw/zinc/69/01/84/599690184.db2.gz SJZCYRSQIWTXQC-JTQLQIEISA-N -2 3 354.348 -1.408 20 50 FAGDHL O=C(N[N-]S(=O)(=O)c1cccc(-c2nn[n-]n2)c1)[C@H]1COCCO1 ZINC000823281452 599689927 /nfs/dbraw/zinc/68/99/27/599689927.db2.gz SJZCYRSQIWTXQC-SNVBAGLBSA-N -2 3 354.348 -1.408 20 50 FAGDHL O=C(N[N-]S(=O)(=O)c1cccc(-c2nnn[n-]2)c1)[C@H]1COCCO1 ZINC000823281452 599689926 /nfs/dbraw/zinc/68/99/26/599689926.db2.gz SJZCYRSQIWTXQC-SNVBAGLBSA-N -2 3 354.348 -1.408 20 50 FAGDHL COC(=O)CNC(=O)[N-][N-]S(=O)(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826138140 609530280 /nfs/dbraw/zinc/53/02/80/609530280.db2.gz GPRKOSDZZJQIKQ-UHFFFAOYSA-N -2 3 355.336 -1.468 20 50 FAGDHL COC(=O)CNC(=O)[N-][N-]S(=O)(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826138499 609530563 /nfs/dbraw/zinc/53/05/63/609530563.db2.gz XFPFEWBHTZUYSU-UHFFFAOYSA-N -2 3 355.336 -1.468 20 50 FAGDHL Cc1cccc(S(=O)(=O)[N-]NC(=O)[C@H]2COCCO2)c1-c1nn[n-]n1 ZINC000826303209 607536465 /nfs/dbraw/zinc/53/64/65/607536465.db2.gz FIYCHZZTMHQLQK-SECBINFHSA-N -2 3 368.375 -1.100 20 50 FAGDHL Cc1cccc(S(=O)(=O)[N-]NC(=O)[C@H]2COCCO2)c1-c1nnn[n-]1 ZINC000826303209 607536463 /nfs/dbraw/zinc/53/64/63/607536463.db2.gz FIYCHZZTMHQLQK-SECBINFHSA-N -2 3 368.375 -1.100 20 50 FAGDHL Cc1cccc(S(=O)(=O)[N-]NC(=O)[C@@H]2COCCO2)c1-c1nn[n-]n1 ZINC000826303210 607536337 /nfs/dbraw/zinc/53/63/37/607536337.db2.gz FIYCHZZTMHQLQK-VIFPVBQESA-N -2 3 368.375 -1.100 20 50 FAGDHL Cc1cccc(S(=O)(=O)[N-]NC(=O)[C@@H]2COCCO2)c1-c1nnn[n-]1 ZINC000826303210 607536336 /nfs/dbraw/zinc/53/63/36/607536336.db2.gz FIYCHZZTMHQLQK-VIFPVBQESA-N -2 3 368.375 -1.100 20 50 FAGDHL C[N-]S(=O)(=O)c1cc(C(=O)NNC(=O)NCCNC(=O)[O-])c(C)o1 ZINC000828579455 603539243 /nfs/dbraw/zinc/53/92/43/603539243.db2.gz MQHYROFGNMAZJV-UHFFFAOYSA-N -2 3 363.352 -1.292 20 50 FAGDHL CC(=O)NCCc1ccc(S(=O)(=O)[N-][N-]C(=O)NCC(=O)[O-])cc1 ZINC000833397119 605598286 /nfs/dbraw/zinc/59/82/86/605598286.db2.gz GNLGZOWAGIINAA-UHFFFAOYSA-N -3 3 358.376 -1.058 20 50 FAGDHL COc1ccc(S(=O)(=O)[N-][N-]C(=O)NCC(=O)[O-])cc1CC(=O)[O-] ZINC000833734093 605600618 /nfs/dbraw/zinc/60/06/18/605600618.db2.gz FEHGXVXWSHEWQP-UHFFFAOYSA-N -4 3 361.332 -1.101 20 50 FAGDHL Cn1nnnc1-c1cccc(S(=O)(=O)[N-][N-]C(=O)NCC(=O)[O-])c1 ZINC000833759281 605600473 /nfs/dbraw/zinc/60/04/73/605600473.db2.gz AQWVLEOQVSGBHL-UHFFFAOYSA-N -3 3 355.336 -1.546 20 50 FAGDHL Cn1c(=O)[nH]c(=O)c2cc(C(=O)[N-]NC(=O)CCCNC(=O)[O-])cnc21 ZINC000833937644 605973466 /nfs/dbraw/zinc/97/34/66/605973466.db2.gz FYRYDJUWQPLMIL-UHFFFAOYSA-N -2 3 364.318 -1.157 20 50 FAGDHL Cn1c(=O)c2cc(C(=O)[N-]NC(=O)CCNC(=O)[O-])cnc2n(C)c1=O ZINC000833939595 605844303 /nfs/dbraw/zinc/84/43/03/605844303.db2.gz BKOGNVKLZDVFKL-UHFFFAOYSA-N -2 3 364.318 -1.949 20 50 FAGDHL Cn1c(=O)c2cc(C(=O)[N-]NC(=O)CNC(=O)[O-])cnc2n(C)c1=O ZINC000833940347 605447541 /nfs/dbraw/zinc/44/75/41/605447541.db2.gz MZJUJFQJUDSCLY-UHFFFAOYSA-N -2 3 350.291 -2.339 20 50 FAGDHL Cn1c2ccc(S(=O)(=O)[N-][N-]C(=O)CNC(=O)[O-])cc2n(C)c1=O ZINC000833940856 605391553 /nfs/dbraw/zinc/39/15/53/605391553.db2.gz VQZOUWPKSVJTHZ-UHFFFAOYSA-N -3 3 357.348 -1.546 20 50 FAGDHL Cn1nnnc1-c1cccc(S(=O)(=O)[N-][N-]C(=O)CNC(=O)[O-])c1 ZINC000833961018 605391490 /nfs/dbraw/zinc/39/14/90/605391490.db2.gz OTQYWYSKBDFMTE-UHFFFAOYSA-N -3 3 355.336 -1.546 20 50 FAGDHL O=C([O-])NCC(=O)NNC(=O)Cn1cc(Br)c(=O)[n-]c1=O ZINC000834200853 605462988 /nfs/dbraw/zinc/46/29/88/605462988.db2.gz BEJMARDTRQVRMA-UHFFFAOYSA-N -2 3 364.112 -1.874 20 50 FAGDHL O=C([O-])NCC(=O)N[N-]C(=O)c1cnn(CC(=O)NC2CCCC2)c1 ZINC000834203494 605449233 /nfs/dbraw/zinc/44/92/33/605449233.db2.gz VHJXYLXTKRHLDL-UHFFFAOYSA-N -2 3 352.351 -1.030 20 50 FAGDHL O=C([O-])NCC(=O)N[N-]C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 ZINC000834203639 605449537 /nfs/dbraw/zinc/44/95/37/605449537.db2.gz YJUZUCFOGBYVSS-UHFFFAOYSA-N -2 3 362.302 -1.139 20 50 FAGDHL O=C([O-])NCC(=O)[N-][N-]S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 ZINC000834204000 605395084 /nfs/dbraw/zinc/39/50/84/605395084.db2.gz QYTVOFNOFDCAFV-UHFFFAOYSA-N -3 3 359.364 -1.172 20 50 FAGDHL O=C([O-])NCCCC(=O)[N-][N-]S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O ZINC000834232639 605805164 /nfs/dbraw/zinc/80/51/64/605805164.db2.gz VHOYHICHYBYKMT-UHFFFAOYSA-N -3 3 370.343 -1.073 20 50 FAGDHL