smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(OCCn2cc(C=C3SC(=S)[N-]C3=O)c3ccccc32)c1 ZINC000001190705 557236265 /nfs/dbraw/zinc/23/62/65/557236265.db2.gz AULPYAXPKVOBFL-YBFXNURJSA-N -1 1 410.520 4.218 50 10 HICAMM CCCCCC1=NN2C(=NC(=O)/C(=C/c3ccc([O-])c(Br)c3)C2=N)S1 ZINC000013895280 558600307 /nfs/dbraw/zinc/60/03/07/558600307.db2.gz CAEMABAYOFLRPV-IEIWSAMDSA-N -1 1 421.320 4.354 50 10 HICAMM O=C1[N-]C(=S)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000001195190 568823031 /nfs/dbraw/zinc/82/30/31/568823031.db2.gz HNUSJOUJWWUCHW-SDQBBNPISA-N -1 1 411.258 4.106 50 10 HICAMM CC(C)(C)c1ccc(OCCSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)cc1 ZINC000006915823 569181055 /nfs/dbraw/zinc/18/10/55/569181055.db2.gz XHGHIXAJYRBOSL-UHFFFAOYSA-N -1 1 410.499 4.146 50 10 HICAMM O=C1c2ccccc2N[C@H](c2cccc(Br)c2[O-])N1Cc1cccnc1 ZINC000070019642 571254506 /nfs/dbraw/zinc/25/45/06/571254506.db2.gz OYCLQTIAKQJOTP-IBGZPJMESA-N -1 1 410.271 4.316 50 10 HICAMM COc1ccc(-c2c(=O)c3ccc([O-])c(CN(C)C)c3oc2C(F)(F)F)cc1OC ZINC000000939992 557121072 /nfs/dbraw/zinc/12/10/72/557121072.db2.gz RHCMKAFISRPRJH-UHFFFAOYSA-N -1 1 423.387 4.263 50 10 biogenic HICAMM COc1ccc(OCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000015800644 558754234 /nfs/dbraw/zinc/75/42/34/558754234.db2.gz LOISPBPWJNOXHI-BOPFTXTBSA-N -1 1 421.927 4.295 50 10 HICAMM CCCCc1ccc(NCc2c([O-])ccc3c(C)c(CC(=O)OC)c(=O)oc32)cc1 ZINC000008792556 571120096 /nfs/dbraw/zinc/12/00/96/571120096.db2.gz KVBURRVVRNKROC-UHFFFAOYSA-N -1 1 409.482 4.477 50 10 HICAMM COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCCCOc1ccccc1C ZINC000002878257 557418039 /nfs/dbraw/zinc/41/80/39/557418039.db2.gz QPHJRCXJEFXSLD-QGOAFFKASA-N -1 1 415.536 4.340 50 10 HICAMM Cc1ccc(C(=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)o1 ZINC000014010866 558613345 /nfs/dbraw/zinc/61/33/45/558613345.db2.gz HVLMQQSNZPCMEK-LICLKQGHSA-N -1 1 420.377 4.049 50 10 HICAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccccc1 ZINC000004551293 558703900 /nfs/dbraw/zinc/70/39/00/558703900.db2.gz WFRHQSNEYPLIGD-AQTBWJFISA-N -1 1 401.509 4.032 50 10 HICAMM O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000014066499 559147669 /nfs/dbraw/zinc/14/76/69/559147669.db2.gz IQJAJIXIHVZGRC-UHFFFAOYSA-N -1 1 415.854 4.070 50 10 HICAMM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1I ZINC000102570270 560816612 /nfs/dbraw/zinc/81/66/12/560816612.db2.gz UZOQBNJOKCBJTR-SDNWHVSQSA-N -1 1 403.223 4.010 50 10 HICAMM O=C1C[C@H](c2ccccc2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096115790 568695633 /nfs/dbraw/zinc/69/56/33/568695633.db2.gz YNFPWWWLNRXODL-OAHLLOKOSA-N -1 1 400.386 4.312 50 10 HICAMM O=C1C[C@@H](c2ccsc2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096116391 568695718 /nfs/dbraw/zinc/69/57/18/568695718.db2.gz QOPCCTJOAOLGFR-ZDUSSCGKSA-N -1 1 406.415 4.374 50 10 HICAMM Cc1ccc2c(c1)CCCN2Cc1c([O-])c(C(=O)N2CCOCC2)cc2ccccc21 ZINC000089657389 569261861 /nfs/dbraw/zinc/26/18/61/569261861.db2.gz UINYCAAMSOCWHR-UHFFFAOYSA-N -1 1 416.521 4.279 50 10 HICAMM Cc1cccc(-c2nnc(SCC(=O)c3ccc([O-])c(O)c3)n2Cc2ccco2)c1 ZINC000001274634 557253302 /nfs/dbraw/zinc/25/33/02/557253302.db2.gz HRHYRNXSIAWLSW-UHFFFAOYSA-N -1 1 421.478 4.281 50 10 HICAMM Cc1c(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc2n1Cc1ccccc1F ZINC000009089926 557822588 /nfs/dbraw/zinc/82/25/88/557822588.db2.gz HRLYKFRCWSIEDB-GZTJUZNOSA-N -1 1 407.470 4.234 50 10 HICAMM CCOc1c(Br)cc(Br)cc1C=C1SC(=S)[N-]C1=O ZINC000012339161 558386088 /nfs/dbraw/zinc/38/60/88/558386088.db2.gz IICWIZNIRUDXNZ-RUDMXATFSA-N -1 1 423.151 4.099 50 10 HICAMM Cc1cccc(N2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)c1 ZINC000033334338 559063478 /nfs/dbraw/zinc/06/34/78/559063478.db2.gz NKWHHMDBDZPZNO-GZTJUZNOSA-N -1 1 422.824 4.068 50 10 HICAMM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(C(=O)N2CCCCC2)cc1 ZINC000095471583 568626914 /nfs/dbraw/zinc/62/69/14/568626914.db2.gz SGWADGIFHZJJRW-JWGURIENSA-N -1 1 402.498 4.340 50 10 HICAMM O=C(OCc1cc(=O)oc2cc([O-])c(O)cc12)c1sc2ccccc2c1Cl ZINC000003347676 568884936 /nfs/dbraw/zinc/88/49/36/568884936.db2.gz GTGBBFAFMYQMLB-UHFFFAOYSA-N -1 1 402.811 4.429 50 10 HICAMM COc1cc([C@@H]2SC(C)=Nc3c2c(=O)[n-]n3C2CCCCCC2)cc(O)c1O ZINC000085412434 568986447 /nfs/dbraw/zinc/98/64/47/568986447.db2.gz BWYKPAMSINVECL-SFHVURJKSA-N -1 1 403.504 4.378 50 10 HICAMM Cc1nn(C)c(C)c1[C@@H](NCc1cc(C)cc(Br)c1[O-])C(F)(F)F ZINC000170619380 569248321 /nfs/dbraw/zinc/24/83/21/569248321.db2.gz DXJKXQCMBSJVBH-OAHLLOKOSA-N -1 1 406.246 4.207 50 10 HICAMM COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1OC ZINC000012619431 569402239 /nfs/dbraw/zinc/40/22/39/569402239.db2.gz RHKLMTBEZZYLFD-WQRHYEAKSA-N -1 1 423.519 4.045 50 10 HICAMM CN1C(=O)Cc2cc(S(=O)(=O)[N-]c3ccc(N=Nc4ccccc4)cc3)ccc21 ZINC000254677430 854213639 /nfs/dbraw/zinc/21/36/39/854213639.db2.gz IVIGDZPJXWLJFO-UHFFFAOYSA-N -1 1 406.467 4.422 50 10 HICAMM Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)cc1Cl ZINC000032099638 524987706 /nfs/dbraw/zinc/98/77/06/524987706.db2.gz HDONSEHMFXYSQD-BOPFTXTBSA-N -1 1 422.824 4.068 50 10 HICAMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2ccccc2F)c2ccccc12 ZINC000013534028 558537316 /nfs/dbraw/zinc/53/73/16/558537316.db2.gz OHIPJSGYGZVQOV-STZFKDTASA-N -1 1 411.436 4.290 50 10 HICAMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000013800154 558594544 /nfs/dbraw/zinc/59/45/44/558594544.db2.gz RDFPIYKJFQMGIL-HMAPJEAMSA-N -1 1 411.436 4.290 50 10 HICAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccccc1Cl ZINC000015800462 558753935 /nfs/dbraw/zinc/75/39/35/558753935.db2.gz RRDRYTZKRYSFNM-BOPFTXTBSA-N -1 1 421.927 4.295 50 10 HICAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1ccccc1Cl ZINC000001005510 568762382 /nfs/dbraw/zinc/76/23/82/568762382.db2.gz BTAPZDBASSHEQS-OQLLNIDSSA-N -1 1 405.884 4.057 50 10 HICAMM COc1cc([C@H]2SC(C)=Nc3c2c(=O)[n-]n3C2CCCCCC2)cc(O)c1O ZINC000085412436 568986499 /nfs/dbraw/zinc/98/64/99/568986499.db2.gz BWYKPAMSINVECL-GOSISDBHSA-N -1 1 403.504 4.378 50 10 HICAMM COc1cccc(OCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)c1 ZINC000008951969 571180830 /nfs/dbraw/zinc/18/08/30/571180830.db2.gz HXVNICDCQHUTBE-YVLHZVERSA-N -1 1 421.927 4.295 50 10 HICAMM [O-]c1c(F)cccc1CN1CCCC[C@H]1c1nc(CCOc2ccc(F)cc2)no1 ZINC000169786274 853664456 /nfs/dbraw/zinc/66/44/56/853664456.db2.gz BBGAQNAUNRUSAV-IBGZPJMESA-N -1 1 415.440 4.402 50 10 HICAMM Cc1ccc(C(C)C)c(OCCSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)c1 ZINC000006915810 569181069 /nfs/dbraw/zinc/18/10/69/569181069.db2.gz MNHCJHKUGOALHK-UHFFFAOYSA-N -1 1 410.499 4.281 50 10 HICAMM Cc1ccc(N2NC(=O)/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)cc1Cl ZINC000098086380 559064834 /nfs/dbraw/zinc/06/48/34/559064834.db2.gz CQFWVVUMYIODDB-GZTJUZNOSA-N -1 1 422.824 4.068 50 10 HICAMM Cc1nn2c(nc(C)cc2SCC(=O)c2ccc([O-])c(O)c2)c1-c1ccccc1 ZINC000005532912 560606173 /nfs/dbraw/zinc/60/61/73/560606173.db2.gz HCUVOVMXCRQQCR-UHFFFAOYSA-N -1 1 405.479 4.399 50 10 HICAMM O=C1C[C@H](c2ccc(O)cc2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096116143 568695493 /nfs/dbraw/zinc/69/54/93/568695493.db2.gz HDIYPROSHKVPOW-OAHLLOKOSA-N -1 1 416.385 4.018 50 10 HICAMM O=C1C[C@@H](c2ccccc2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096115789 568695648 /nfs/dbraw/zinc/69/56/48/568695648.db2.gz YNFPWWWLNRXODL-HNNXBMFYSA-N -1 1 400.386 4.312 50 10 HICAMM Cc1ccccc1Cn1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21 ZINC000001168568 845002833 /nfs/dbraw/zinc/00/28/33/845002833.db2.gz RUHJIVSJYRATTD-HZHRSRAPSA-N -1 1 407.473 4.459 50 10 HICAMM COc1cccc(OCCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)c1 ZINC000002873978 557415938 /nfs/dbraw/zinc/41/59/38/557415938.db2.gz OCBKIQADKKSROR-LDADJPATSA-N -1 1 401.509 4.032 50 10 HICAMM COc1cccc(OCCCOc2ccccc2C=C2SC(=S)[N-]C2=O)c1 ZINC000002878410 557418329 /nfs/dbraw/zinc/41/83/29/557418329.db2.gz OWPHLVHZFLNCTB-LDADJPATSA-N -1 1 401.509 4.032 50 10 HICAMM COC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)ccc1Cl ZINC000005575868 557662790 /nfs/dbraw/zinc/66/27/90/557662790.db2.gz JSZLRLCWQWTHII-YBEGLDIGSA-N -1 1 404.253 4.499 50 10 HICAMM CCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(F)cc3)c2=O)ccc1Cl ZINC000006595184 557709559 /nfs/dbraw/zinc/70/95/59/557709559.db2.gz UIVKKUAXCJYRCJ-BOPFTXTBSA-N -1 1 401.825 4.374 50 10 HICAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000013899374 558601048 /nfs/dbraw/zinc/60/10/48/558601048.db2.gz SJFCROIRXXSKRU-DHDCSXOGSA-N -1 1 405.884 4.057 50 10 HICAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1c(C)cccc1C ZINC000015800620 558754208 /nfs/dbraw/zinc/75/42/08/558754208.db2.gz CZTOZJVEAUGAGD-PDGQHHTCSA-N -1 1 415.536 4.259 50 10 HICAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(I)cc1 ZINC000013635248 558849352 /nfs/dbraw/zinc/84/93/52/558849352.db2.gz FLLZMZCYVKBELX-ZSOIEALJSA-N -1 1 424.263 4.023 50 10 HICAMM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccccc1I ZINC000018145968 560779998 /nfs/dbraw/zinc/77/99/98/560779998.db2.gz AMBYDUPTEKNWOZ-RVDMUPIBSA-N -1 1 417.250 4.318 50 10 HICAMM Cc1cc(=O)[n-]c(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(N(C)C)cc2)n1 ZINC000009489505 571262657 /nfs/dbraw/zinc/26/26/57/571262657.db2.gz ITUWERBZMQYTRF-FQEVSTJZSA-N -1 1 407.905 4.153 50 10 HICAMM O=C([O-])c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccccc4)C3=O)o2)cc1 ZINC000013810533 558884348 /nfs/dbraw/zinc/88/43/48/558884348.db2.gz KQAPQIJWYLDIHY-SFQUDFHCSA-N -1 1 418.430 4.316 50 10 HICAMM COc1cccc(Oc2c(=O)c3ccc([O-])c(CN(C)C)c3oc2C(F)(F)F)c1 ZINC000020649092 568639156 /nfs/dbraw/zinc/63/91/56/568639156.db2.gz DNDWQKHIXUNQCT-UHFFFAOYSA-N -1 1 409.360 4.380 50 10 HICAMM O=C1C[C@@H](c2ccsc2)c2c(cc(=O)c3c([O-])cc(-c4ccc(O)c(O)c4)oc2-3)O1 ZINC000096116376 568695863 /nfs/dbraw/zinc/69/58/63/568695863.db2.gz DYTQWCZBJXFFJM-LBPRGKRZSA-N -1 1 422.414 4.079 50 10 HICAMM Cc1cccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)c1 ZINC000008439124 557789407 /nfs/dbraw/zinc/78/94/07/557789407.db2.gz NKWHHMDBDZPZNO-BOPFTXTBSA-N -1 1 422.824 4.068 50 10 HICAMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cn(CCOc2ccccc2)c2ccccc12 ZINC000027530966 569366421 /nfs/dbraw/zinc/36/64/21/569366421.db2.gz FFRSEMVTJQRLSP-HAVVHWLPSA-N -1 1 423.472 4.182 50 10 HICAMM O=C1[N-]C(=S)N(Cc2ccco2)C(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000016266793 846145540 /nfs/dbraw/zinc/14/55/40/846145540.db2.gz RJRLRMRXQKDNQH-YBEGLDIGSA-N -1 1 423.406 4.115 50 10 HICAMM O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=Cc1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000033630216 848137679 /nfs/dbraw/zinc/13/76/79/848137679.db2.gz BJKQAARUIOUAPX-AQTBWJFISA-N -1 1 424.482 4.185 50 10 HICAMM CCc1ccc(OCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2OC)cc1 ZINC000004679668 558890849 /nfs/dbraw/zinc/89/08/49/558890849.db2.gz WBTQPYUTWQAEIA-UYRXBGFRSA-N -1 1 415.536 4.204 50 10 HICAMM O=C(c1ccc(Br)s1)c1coc2ccc([O-])c(CN3CCOCC3)c21 ZINC000033286056 559043734 /nfs/dbraw/zinc/04/37/34/559043734.db2.gz YJQYUUFWSGCVOG-UHFFFAOYSA-N -1 1 422.300 4.026 50 10 HICAMM O=C1C[C@H](c2cccc(O)c2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096115152 568694546 /nfs/dbraw/zinc/69/45/46/568694546.db2.gz LBZWKJLHMQJINP-OAHLLOKOSA-N -1 1 416.385 4.018 50 10 HICAMM C[C@@H]1Cc2cc(-c3nn(-c4ccccc4)cc3C=C3SC(=S)[N-]C3=O)ccc2O1 ZINC000001096517 568769522 /nfs/dbraw/zinc/76/95/22/568769522.db2.gz MVXDMRREHDVWQH-LPXFMOJISA-N -1 1 419.531 4.352 50 10 HICAMM O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000009466109 571261057 /nfs/dbraw/zinc/26/10/57/571261057.db2.gz FWMPVEKTBLLRSL-FOWTUZBSSA-N -1 1 423.460 4.135 50 10 HICAMM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000000663211 557044535 /nfs/dbraw/zinc/04/45/35/557044535.db2.gz HKUKNIIBIMDXLD-UHFFFAOYSA-N -1 1 401.871 4.380 50 10 HICAMM COc1ccc(Oc2c(=O)c3ccc([O-])c(CN(C)C)c3oc2C(F)(F)F)cc1 ZINC000019583359 558937896 /nfs/dbraw/zinc/93/78/96/558937896.db2.gz XBZIXOMHNATNQK-UHFFFAOYSA-N -1 1 409.360 4.380 50 10 HICAMM O=C1c2ccccc2N[C@@H](c2cccc(Br)c2[O-])N1Cc1cccnc1 ZINC000060791708 559067402 /nfs/dbraw/zinc/06/74/02/559067402.db2.gz OYCLQTIAKQJOTP-LJQANCHMSA-N -1 1 410.271 4.316 50 10 HICAMM O=C1[N-]C(=S)S/C1=C/c1ccc(-c2ccc3c(c2)C(=O)c2ccccc2C3=O)o1 ZINC000021122232 568669823 /nfs/dbraw/zinc/66/98/23/568669823.db2.gz VRVBZXJVFYVDLL-VCHYOVAHSA-N -1 1 417.467 4.211 50 10 HICAMM O=C1C[C@@H](c2ccc(O)cc2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096116142 568695402 /nfs/dbraw/zinc/69/54/02/568695402.db2.gz HDIYPROSHKVPOW-HNNXBMFYSA-N -1 1 416.385 4.018 50 10 HICAMM O=C1C[C@H](c2ccsc2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096116392 568695891 /nfs/dbraw/zinc/69/58/91/568695891.db2.gz QOPCCTJOAOLGFR-CYBMUJFWSA-N -1 1 406.415 4.374 50 10 HICAMM CCc1ccccc1N=Cc1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1C(F)(F)F ZINC000004181415 568949460 /nfs/dbraw/zinc/94/94/60/568949460.db2.gz NQKMSAMOKOBJJM-PTNGSMBKSA-N -1 1 404.348 4.418 50 10 HICAMM Cc1nn(C)c(C)c1[C@H](NCc1cc(C)cc(Br)c1[O-])C(F)(F)F ZINC000170619379 569248315 /nfs/dbraw/zinc/24/83/15/569248315.db2.gz DXJKXQCMBSJVBH-HNNXBMFYSA-N -1 1 406.246 4.207 50 10 HICAMM CCOc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1Br 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COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000009113239 571223598 /nfs/dbraw/zinc/22/35/98/571223598.db2.gz OCFCKKLQHZOOKQ-WJDWOHSUSA-N -1 1 421.927 4.295 50 10 HICAMM COc1ccccc1OCCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000004755052 557593243 /nfs/dbraw/zinc/59/32/43/557593243.db2.gz NEYOQYCWWREKPP-QGOAFFKASA-N -1 1 401.509 4.032 50 10 HICAMM COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)c(C)c1 ZINC000013647361 558557250 /nfs/dbraw/zinc/55/72/50/558557250.db2.gz MCIJNDPYKNYHRD-WQRHYEAKSA-N -1 1 407.520 4.345 50 10 HICAMM COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1C ZINC000015229556 558729203 /nfs/dbraw/zinc/72/92/03/558729203.db2.gz XVAQLGVMTKOWHR-WQRHYEAKSA-N -1 1 407.520 4.345 50 10 HICAMM COc1ccccc1OCCn1cc(C=C2SC(=S)[N-]C2=O)c2ccccc21 ZINC000005798527 568734496 /nfs/dbraw/zinc/73/44/96/568734496.db2.gz OEQWKYRRWPZHKP-XDHOZWIPSA-N -1 1 410.520 4.218 50 10 HICAMM O=C1[N-]C(=S)S/C1=C1/C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21 ZINC000009227233 571239217 /nfs/dbraw/zinc/23/92/17/571239217.db2.gz JPLNYQCBSOFPEI-CCEZHUSRSA-N -1 1 421.330 4.399 50 10 HICAMM COc1ccccc1OCCOc1ccc(Cl)cc1C=C1SC(=S)[N-]C1=O ZINC000009553444 571268270 /nfs/dbraw/zinc/26/82/70/571268270.db2.gz PHIYUCHRWDROPY-BOPFTXTBSA-N -1 1 421.927 4.295 50 10 HICAMM CCCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN(C)C)c2=O)cc1 ZINC000020358398 568600723 /nfs/dbraw/zinc/60/07/23/568600723.db2.gz CLFGNNTYTDKTRA-UHFFFAOYSA-N -1 1 411.454 4.228 50 10 HICAMM O=C1C[C@H](c2ccsc2)c2c(cc(=O)c3c([O-])cc(-c4ccc(O)c(O)c4)oc2-3)O1 ZINC000096116377 568695811 /nfs/dbraw/zinc/69/58/11/568695811.db2.gz DYTQWCZBJXFFJM-GFCCVEGCSA-N -1 1 422.414 4.079 50 10 HICAMM O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=Cc1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000016213664 846138378 /nfs/dbraw/zinc/13/83/78/846138378.db2.gz BJKQAARUIOUAPX-QGOAFFKASA-N -1 1 424.482 4.185 50 10 HICAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(Cc3ccco3)C2=O)c(C)n1C1CCCCC1 ZINC000016266119 846144650 /nfs/dbraw/zinc/14/46/50/846144650.db2.gz UMFNKEYGEIBIQS-UNOMPAQXSA-N -1 1 411.527 4.030 50 10 HICAMM O=C1[N-]C(=S)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000013644223 558556173 /nfs/dbraw/zinc/55/61/73/558556173.db2.gz HNUSJOUJWWUCHW-WUXMJOGZSA-N -1 1 411.258 4.106 50 10 HICAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000015800299 558754086 /nfs/dbraw/zinc/75/40/86/558754086.db2.gz MVJYYOHHRWIJEX-UNOMPAQXSA-N -1 1 415.536 4.259 50 10 HICAMM CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2c(CN(C)C)c1[O-] ZINC000000630489 568456353 /nfs/dbraw/zinc/45/63/53/568456353.db2.gz SMLTWMLPLYCADB-UHFFFAOYSA-N -1 1 409.482 4.259 50 10 biogenic HICAMM O=C(c1coc2ccc([O-])c(CN3CCN(CC(F)(F)F)CC3)c12)c1ccccc1 ZINC000252493150 569387659 /nfs/dbraw/zinc/38/76/59/569387659.db2.gz NALGTAUZGGJEEY-UHFFFAOYSA-N -1 1 418.415 4.049 50 10 HICAMM Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000008853704 571127569 /nfs/dbraw/zinc/12/75/69/571127569.db2.gz OAASFLBFRZAVEU-BOPFTXTBSA-N -1 1 422.824 4.068 50 10 HICAMM COC(=O)Cc1c(C)c2ccc([O-])c(CNc3ccc(Cl)c(Cl)c3)c2oc1=O ZINC000009418797 571256527 /nfs/dbraw/zinc/25/65/27/571256527.db2.gz WUARNVBCQRXZFC-UHFFFAOYSA-N -1 1 422.264 4.441 50 10 HICAMM COc1ccc(OCCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1 ZINC000002878543 557418350 /nfs/dbraw/zinc/41/83/50/557418350.db2.gz FIRYQHBAQRBXSF-QGOAFFKASA-N -1 1 401.509 4.032 50 10 HICAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1ccccc1C ZINC000004755130 557593563 /nfs/dbraw/zinc/59/35/63/557593563.db2.gz OHLPTYIAZLAGIH-CPNJWEJPSA-N -1 1 415.536 4.340 50 10 HICAMM O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)c1ccc([O-])c(O)c1 ZINC000013137139 558521488 /nfs/dbraw/zinc/52/14/88/558521488.db2.gz UTQSVMDBAAGADQ-UHFFFAOYSA-N -1 1 423.519 4.441 50 10 HICAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000004562040 558732465 /nfs/dbraw/zinc/73/24/65/558732465.db2.gz OEJRFKIFAQNZOR-STZFKDTASA-N -1 1 415.518 4.018 50 10 HICAMM COc1cccc(OCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)c1 ZINC000012285225 568458188 /nfs/dbraw/zinc/45/81/88/568458188.db2.gz HXVNICDCQHUTBE-LICLKQGHSA-N -1 1 421.927 4.295 50 10 HICAMM Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)cc1Cl ZINC000032099470 524987861 /nfs/dbraw/zinc/98/78/61/524987861.db2.gz ODRVVTPVUJCXOE-BOPFTXTBSA-N -1 1 422.824 4.068 50 10 HICAMM CCCOc1cc(N(CC)CC)ccc1/C=C1\C(=O)[N-]N(c2ccc(C)c(C)c2)C1=O ZINC000004046429 560598143 /nfs/dbraw/zinc/59/81/43/560598143.db2.gz IQKIROXOGLBRIN-PXLXIMEGSA-N -1 1 421.541 4.400 50 10 HICAMM CCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(F)cc3)c2=O)ccc1Cl ZINC000101114484 560786882 /nfs/dbraw/zinc/78/68/82/560786882.db2.gz UIVKKUAXCJYRCJ-GZTJUZNOSA-N -1 1 401.825 4.374 50 10 HICAMM Cc1oc2c(ccc([O-])c2CN(C)C)c(=O)c1Oc1ccccc1Br ZINC000020357596 568600166 /nfs/dbraw/zinc/60/01/66/568600166.db2.gz RIKJMKAXBGWQHX-UHFFFAOYSA-N -1 1 404.260 4.423 50 10 HICAMM O=C1C[C@@H](c2cccc(O)c2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096115151 568694678 /nfs/dbraw/zinc/69/46/78/568694678.db2.gz LBZWKJLHMQJINP-HNNXBMFYSA-N -1 1 416.385 4.018 50 10 HICAMM Cc1ccc(-c2n[n-]c(=S)n2CCC(=O)N(C)Cc2ccc(N(C)C)cc2)cc1 ZINC000012564988 568859868 /nfs/dbraw/zinc/85/98/68/568859868.db2.gz IHJGMWBPLHIBLO-UHFFFAOYSA-N -1 1 409.559 4.031 50 10 HICAMM CCCOc1cc(N(CC)CC)ccc1/C=C1/C(=O)[N-]N(c2ccc(C)c(C)c2)C1=O ZINC000016678240 569070309 /nfs/dbraw/zinc/07/03/09/569070309.db2.gz IQKIROXOGLBRIN-JCMHNJIXSA-N -1 1 421.541 4.400 50 10 HICAMM [O-]c1c(F)cccc1CN1CCCC[C@@H]1c1nc(CCOc2ccc(F)cc2)no1 ZINC000169786273 853664511 /nfs/dbraw/zinc/66/45/11/853664511.db2.gz BBGAQNAUNRUSAV-LJQANCHMSA-N -1 1 415.440 4.402 50 10 HICAMM O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=Cc1cc2c3c(c1)CCCN3CCC2 ZINC000013778010 558592921 /nfs/dbraw/zinc/59/29/21/558592921.db2.gz ANUFOJGBRTYYGA-RGEXLXHISA-N -1 1 409.555 4.185 50 10 HICAMM CCN1C(=O)C(=Cc2ccc3c(c2)CCCN3Cc2ccccc2)C(=O)[N-]C1=S ZINC000009088410 535425244 /nfs/dbraw/zinc/42/52/44/535425244.db2.gz WAUOYODSDAKRMM-XMHGGMMESA-N -1 1 405.523 4.126 50 10 HICAMM COc1ccccc1OCCCOc1cccc(C=C2SC(=S)[N-]C2=O)c1 ZINC000002874229 557416214 /nfs/dbraw/zinc/41/62/14/557416214.db2.gz NIDIEKWNZBXACS-QGOAFFKASA-N -1 1 401.509 4.032 50 10 HICAMM CCc1cc2c(=O)c(-c3cc4c(cc3C)OCCO4)c(C)oc2c(CN(C)C)c1[O-] ZINC000004027289 568878312 /nfs/dbraw/zinc/87/83/12/568878312.db2.gz QUZIQEYEYJOHLY-UHFFFAOYSA-N -1 1 409.482 4.178 50 10 biogenic HICAMM