smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000032110000 556530363 /nfs/dbraw/zinc/53/03/63/556530363.db2.gz KRPRMXMMTKUTDS-YBFXNURJSA-N -1 3 444.940 4.733 40 10 IJCBHM CCOc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1 ZINC000409144361 556976078 /nfs/dbraw/zinc/97/60/78/556976078.db2.gz YACCHAPCWSCITA-GZTJUZNOSA-N -1 3 432.954 4.593 40 10 IJCBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3c[nH]c4ccccc34)SC2=S)c(Cl)c1 ZINC000409144962 556976477 /nfs/dbraw/zinc/97/64/77/556976477.db2.gz LXWMLUUPMGGYTC-RQZCQDPDSA-N -1 3 427.938 4.676 40 10 IJCBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C/c3ccc(OC(C)C)cc3)SC2=S)c(Cl)c1 ZINC000409144469 568620607 /nfs/dbraw/zinc/62/06/07/568620607.db2.gz YQPTZIQHNVVTDR-WQRHYEAKSA-N -1 3 446.981 4.982 40 10 IJCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)cc(Cl)c2OCc2cccc(F)c2)S1 ZINC000409091661 556951903 /nfs/dbraw/zinc/95/19/03/556951903.db2.gz RFOUMLVJUXZBDG-FRKPEAEDSA-N -1 3 439.295 4.818 40 10 IJCBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)Nc1ccc(C)cc1C ZINC000017098962 557482002 /nfs/dbraw/zinc/48/20/02/557482002.db2.gz CHEAHMPOGLVQAJ-QNGOZBTKSA-N -1 3 434.521 4.565 40 10 IJCBHM COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(C)cc1C ZINC000017098962 557482004 /nfs/dbraw/zinc/48/20/04/557482004.db2.gz CHEAHMPOGLVQAJ-QNGOZBTKSA-N -1 3 434.521 4.565 40 10 IJCBHM CCc1ccccc1N=C(C)c1c(CC(=O)OC)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000017098964 557482017 /nfs/dbraw/zinc/48/20/17/557482017.db2.gz OUSQAHGLWPGNBO-STZFKDTASA-N -1 3 434.521 4.511 40 10 IJCBHM CCc1ccccc1NC(C)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)OC ZINC000017098964 557482019 /nfs/dbraw/zinc/48/20/19/557482019.db2.gz OUSQAHGLWPGNBO-STZFKDTASA-N -1 3 434.521 4.511 40 10 IJCBHM O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000002454568 556801626 /nfs/dbraw/zinc/80/16/26/556801626.db2.gz YQWFKYYRDBSGCV-GDNBJRDFSA-N -1 3 438.983 4.727 40 10 IJCBHM CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000409031870 556927183 /nfs/dbraw/zinc/92/71/83/556927183.db2.gz BUDWAXUGRAPKFM-UITAMQMPSA-N -1 3 447.157 4.656 40 10 IJCBHM COc1ccc(S(=O)(=O)[N-]Cc2ccc(N3CCC[C@@H](C)C3)cc2)c(Cl)c1Cl ZINC000223695539 557503405 /nfs/dbraw/zinc/50/34/05/557503405.db2.gz VTRWWZNKONRMNP-CQSZACIVSA-N -1 3 443.396 4.717 40 10 IJCBHM COc1ccccc1CN1CCCN(Cc2ccccc2OC)C1c1cccc(OC)c1[O-] ZINC000019326102 556736457 /nfs/dbraw/zinc/73/64/57/556736457.db2.gz LXMBWJQOGHYEJG-UHFFFAOYSA-N -1 3 448.563 4.825 40 10 IJCBHM Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])c(C)n1-c1ccccn1 ZINC000224595020 557628681 /nfs/dbraw/zinc/62/86/81/557628681.db2.gz LCGPOQFBGQNKIT-ZEQRLZLVSA-N -1 3 441.560 4.767 40 10 IJCBHM CCCCCCOc1ccc(Br)cc1/C=C1/SC([N-]C(C)=O)=NC1=O ZINC000408539436 555790139 /nfs/dbraw/zinc/79/01/39/555790139.db2.gz HPPJOVVYVSUXFF-LFIBNONCSA-N -1 3 425.348 4.515 40 10 IJCBHM COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000408584516 555937234 /nfs/dbraw/zinc/93/72/34/555937234.db2.gz QRUJDSXBIZCYIR-AQTBWJFISA-N -1 3 446.341 4.718 40 10 IJCBHM CC1=NN(c2ccc(C)c(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)[N-]C3=O)o1 ZINC000032109756 556530402 /nfs/dbraw/zinc/53/04/02/556530402.db2.gz HKUNLARQBVZYLX-WQRHYEAKSA-N -1 3 445.862 4.598 40 10 IJCBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1OCc1cccc2ccccc21 ZINC000032110017 556530652 /nfs/dbraw/zinc/53/06/52/556530652.db2.gz HZGRMVFEDYVJLT-OEAKJJBVSA-N -1 3 446.528 4.924 40 10 IJCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)cc(Cl)c2OCc2ccccc2F)S1 ZINC000409090771 556951618 /nfs/dbraw/zinc/95/16/18/556951618.db2.gz QBBBRNYFGNHEJX-FRKPEAEDSA-N -1 3 439.295 4.818 40 10 IJCBHM O=C1/C(=C/c2cc(I)ccc2[O-])SC(=S)N1C1CCCCC1 ZINC000113830457 557377089 /nfs/dbraw/zinc/37/70/89/557377089.db2.gz NPBQGCBINPIEBE-ZROIWOOFSA-N -1 3 445.347 4.531 40 10 IJCBHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCCC1 ZINC000408534770 555754287 /nfs/dbraw/zinc/75/42/87/555754287.db2.gz WVDZBBYMSMAFQN-RGEXLXHISA-N -1 3 444.539 4.594 40 10 IJCBHM CC(=C\c1ccccc1)/C=C1\SC(=S)N(CC(=O)Nc2cc(Cl)ccc2[O-])C1=O ZINC000008820626 556220837 /nfs/dbraw/zinc/22/08/37/556220837.db2.gz QPMXUVGATRJLNE-LDFNIPPCSA-N -1 3 444.965 4.832 40 10 IJCBHM CCCCCSc1nnc2c(n1)O[C@H](c1ccccc1[O-])N(C(C)=O)c1ccccc1-2 ZINC000015015920 556485055 /nfs/dbraw/zinc/48/50/55/556485055.db2.gz UYIRMYVAZRZQSP-JOCHJYFZSA-N -1 3 436.537 4.971 40 10 IJCBHM O=C1/C(=C\c2cc(I)ccc2[O-])SC(=S)N1C1CCCCC1 ZINC000113830459 557306953 /nfs/dbraw/zinc/30/69/53/557306953.db2.gz NPBQGCBINPIEBE-NTEUORMPSA-N -1 3 445.347 4.531 40 10 IJCBHM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(Br)cc1 ZINC000013549092 557351096 /nfs/dbraw/zinc/35/10/96/557351096.db2.gz YVRIPMLUQIMGOE-YBEGLDIGSA-N -1 3 435.119 4.930 40 10 IJCBHM COc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc(Br)c1[O-] ZINC000028963909 557739007 /nfs/dbraw/zinc/73/90/07/557739007.db2.gz LAFYDLKBZWAKHN-DHDCSXOGSA-N -1 3 436.352 4.878 40 10 IJCBHM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCCC1 ZINC000408528302 555725117 /nfs/dbraw/zinc/72/51/17/555725117.db2.gz FSXCPFSMTTUCJI-JXAWBTAJSA-N -1 3 444.539 4.594 40 10 IJCBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000032109985 556530334 /nfs/dbraw/zinc/53/03/34/556530334.db2.gz OZMNMVOXTIPBIH-VCHYOVAHSA-N -1 3 448.903 4.563 40 10 IJCBHM CCCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1 ZINC000409147368 556973100 /nfs/dbraw/zinc/97/31/00/556973100.db2.gz WXNPMNUXJMGWCQ-PDGQHHTCSA-N -1 3 446.981 4.983 40 10 IJCBHM CCOc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Cl)c1[O-] ZINC000409347302 557075202 /nfs/dbraw/zinc/07/52/02/557075202.db2.gz PBEWCMBRUHSSPY-OQLLNIDSSA-N -1 3 436.898 4.758 40 10 IJCBHM COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc(Br)c1[O-] ZINC000408973020 556907452 /nfs/dbraw/zinc/90/74/52/556907452.db2.gz RKLBMWCUPLPPES-GHXNOFRVSA-N -1 3 441.203 4.512 40 10 IJCBHM Cc1[nH]c2ccccc2c1/C=C1/SC(=S)N([N-]C(=O)c2ccc(C)cc2Cl)C1=O ZINC000409149525 556974425 /nfs/dbraw/zinc/97/44/25/556974425.db2.gz IZOKHNDJKVAFIO-VCHYOVAHSA-N -1 3 441.965 4.984 40 10 IJCBHM CCOc1ccccc1/C=C1/SC(=S)N([N-]C(=O)c2ccc(C)cc2Cl)C1=O ZINC000409144143 556975664 /nfs/dbraw/zinc/97/56/64/556975664.db2.gz XMQASHBOXZHNIU-GZTJUZNOSA-N -1 3 432.954 4.593 40 10 IJCBHM COC(=O)C1=C(C)N([C@@H](C)c2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014414488 557445616 /nfs/dbraw/zinc/44/56/16/557445616.db2.gz VMQVYUBZNKORBK-CYUIRQCWSA-N -1 3 442.309 4.589 40 10 IJCBHM CCc1ccc(N=C(C)c2c(CC(=O)OC)[n-]n(-c3nc4ccccc4s3)c2=O)cc1 ZINC000017098956 557482047 /nfs/dbraw/zinc/48/20/47/557482047.db2.gz YYPTVVGDFZDLNW-STZFKDTASA-N -1 3 434.521 4.511 40 10 IJCBHM CCc1ccc(NC(C)=c2c(=O)n(-c3nc4ccccc4s3)[n-]c2=CC(=O)OC)cc1 ZINC000017098956 557482049 /nfs/dbraw/zinc/48/20/49/557482049.db2.gz YYPTVVGDFZDLNW-STZFKDTASA-N -1 3 434.521 4.511 40 10 IJCBHM COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000408589266 555940146 /nfs/dbraw/zinc/94/01/46/555940146.db2.gz ZTIZJZSSNXRDOL-WQRHYEAKSA-N -1 3 442.309 4.649 40 10 IJCBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3cn(C)c4ccccc34)SC2=S)c(Cl)c1 ZINC000409144392 556975975 /nfs/dbraw/zinc/97/59/75/556975975.db2.gz JXCLPXMNSURUAT-VCHYOVAHSA-N -1 3 441.965 4.686 40 10 IJCBHM COC(=O)C1=C(C)N(c2cccc(C(C)=O)c2)C(=O)C1=Cc1c([O-])ccc2ccccc21 ZINC000409380646 557094938 /nfs/dbraw/zinc/09/49/38/557094938.db2.gz OXKCRQSRLDZNAU-HMAPJEAMSA-N -1 3 427.456 4.625 40 10 IJCBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)Nc1ccc(C)c(C)c1 ZINC000017098960 557482030 /nfs/dbraw/zinc/48/20/30/557482030.db2.gz IBSWBGFXMJPHAP-QNGOZBTKSA-N -1 3 434.521 4.565 40 10 IJCBHM COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(C)c(C)c1 ZINC000017098960 557482032 /nfs/dbraw/zinc/48/20/32/557482032.db2.gz IBSWBGFXMJPHAP-QNGOZBTKSA-N -1 3 434.521 4.565 40 10 IJCBHM COc1ccc(N=C(C)c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000017095770 557486840 /nfs/dbraw/zinc/48/68/40/557486840.db2.gz XXLLHFOUMKOJSP-JWGURIENSA-N -1 3 428.448 4.740 40 10 IJCBHM Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])c(C)n1-c1ccccn1 ZINC000224594931 557628655 /nfs/dbraw/zinc/62/86/55/557628655.db2.gz LCGPOQFBGQNKIT-RPWUZVMVSA-N -1 3 441.560 4.767 40 10 IJCBHM O=C1C(=Cc2cc(Cl)ccc2[O-])C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000408721658 556147600 /nfs/dbraw/zinc/14/76/00/556147600.db2.gz WNJILRVZHLFWMJ-UHFFFAOYSA-N -1 3 434.904 4.794 40 10 IJCBHM Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])c(C)n1-c1ccccn1 ZINC000224594884 557628540 /nfs/dbraw/zinc/62/85/40/557628540.db2.gz LCGPOQFBGQNKIT-DNQXCXABSA-N -1 3 441.560 4.767 40 10 IJCBHM COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc(O)cc2[O-])cc1 ZINC000019325729 556736482 /nfs/dbraw/zinc/73/64/82/556736482.db2.gz CRFGEPSCRPBXQO-UHFFFAOYSA-N -1 3 434.536 4.522 40 10 IJCBHM O=C1/C(=C\c2ccc([O-])c(I)c2)SC(=S)N1C1CCCCC1 ZINC000409331440 557065263 /nfs/dbraw/zinc/06/52/63/557065263.db2.gz MZSUQVIMEUTMSQ-NTEUORMPSA-N -1 3 445.347 4.531 40 10 IJCBHM CCOc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(Cl)c1[O-] ZINC000409349958 557077862 /nfs/dbraw/zinc/07/78/62/557077862.db2.gz WPPVNURVBVMCER-BOPFTXTBSA-N -1 3 434.970 4.916 40 10 IJCBHM COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cc(C)cc(C)c1 ZINC000017098965 557481956 /nfs/dbraw/zinc/48/19/56/557481956.db2.gz YSLHUBRJCDDAKK-QNGOZBTKSA-N -1 3 434.521 4.565 40 10 IJCBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)Nc1cc(C)cc(C)c1 ZINC000017098965 557481960 /nfs/dbraw/zinc/48/19/60/557481960.db2.gz YSLHUBRJCDDAKK-QNGOZBTKSA-N -1 3 434.521 4.565 40 10 IJCBHM O=C(Cc1nc2cc(Cl)c(Cl)cc2nc1C=C([O-])c1cccnc1)c1cccnc1 ZINC000000644135 555519737 /nfs/dbraw/zinc/51/97/37/555519737.db2.gz TVUFYZIBRCOHBD-UHFFFAOYSA-N -1 3 437.286 4.577 40 10 IJCBHM COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000408585457 555936206 /nfs/dbraw/zinc/93/62/06/555936206.db2.gz FBXFPOQXUIVTTF-WQRHYEAKSA-N -1 3 442.309 4.649 40 10 IJCBHM CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)Nc2ccccc2[O-])C1=O ZINC000008820558 556220827 /nfs/dbraw/zinc/22/08/27/556220827.db2.gz FHPOVDJBOJDVOJ-GEZYKDBCSA-N -1 3 438.574 4.959 40 10 IJCBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccccc1F ZINC000032111837 556530624 /nfs/dbraw/zinc/53/06/24/556530624.db2.gz ITVRPNZKSCUDIG-VCHYOVAHSA-N -1 3 448.903 4.563 40 10 IJCBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1cccc(F)c1 ZINC000032111823 556530647 /nfs/dbraw/zinc/53/06/47/556530647.db2.gz YVRXBXZQQCBLLQ-VCHYOVAHSA-N -1 3 448.903 4.563 40 10 IJCBHM CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408766716 556829996 /nfs/dbraw/zinc/82/99/96/556829996.db2.gz DMMJTECLIKDFIE-JCMHNJIXSA-N -1 3 429.472 4.821 40 10 IJCBHM CCOc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1[O-] ZINC000409333317 557066065 /nfs/dbraw/zinc/06/60/65/557066065.db2.gz RUALLTMDVUYABA-OVCLIPMQSA-N -1 3 436.898 4.758 40 10 IJCBHM COC(=O)C1=C(C)N([C@H](C)c2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014414491 557445669 /nfs/dbraw/zinc/44/56/69/557445669.db2.gz VMQVYUBZNKORBK-FDIDITGRSA-N -1 3 442.309 4.589 40 10 IJCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)cc(Cl)c2OCc2ccc(F)cc2)S1 ZINC000409077596 556944333 /nfs/dbraw/zinc/94/43/33/556944333.db2.gz DWGNFUISECZNIC-FRKPEAEDSA-N -1 3 439.295 4.818 40 10 IJCBHM COc1cc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)ccc1C ZINC000409145371 556976764 /nfs/dbraw/zinc/97/67/64/556976764.db2.gz OUGXXXNCLXIHIY-LICLKQGHSA-N -1 3 432.954 4.512 40 10 IJCBHM CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014406601 557443842 /nfs/dbraw/zinc/44/38/42/557443842.db2.gz ZBRNKLHCYHEGJM-PDGQHHTCSA-N -1 3 442.309 4.730 40 10 IJCBHM CCOc1ccc(N2C(=O)/C(=C\c3c([O-])ccc4ccccc43)C(C(=O)OC)=C2C)cc1 ZINC000408892116 556881370 /nfs/dbraw/zinc/88/13/70/556881370.db2.gz GGNQSUKTQJMLBH-JCMHNJIXSA-N -1 3 429.472 4.821 40 10 IJCBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C/c3c(F)cccc3Cl)SC2=S)c(Cl)c1 ZINC000409161664 556980899 /nfs/dbraw/zinc/98/08/99/556980899.db2.gz OMYMNJRYLAWXLC-NVNXTCNLSA-N -1 3 441.336 4.987 40 10 IJCBHM CCCOc1ccccc1/C=C1/SC(=S)N([N-]C(=O)c2ccc(C)cc2Cl)C1=O ZINC000408602385 555971209 /nfs/dbraw/zinc/97/12/09/555971209.db2.gz NCRILXLFUBZJDA-LDADJPATSA-N -1 3 446.981 4.983 40 10 IJCBHM O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000020227410 557000959 /nfs/dbraw/zinc/00/09/59/557000959.db2.gz GSRODGXDOBECJW-DFBITEFZSA-N -1 3 444.965 4.832 40 10 IJCBHM CCOc1cccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)c1 ZINC000107929649 569260663 /nfs/dbraw/zinc/26/06/63/569260663.db2.gz WZLHXQRVNVFKFI-BOPFTXTBSA-N -1 3 432.954 4.593 40 10 IJCBHM CCc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3[O-])C(C(=O)OC)=C2C)cc1 ZINC000408583660 555930537 /nfs/dbraw/zinc/93/05/37/555930537.db2.gz JGXNSBATBNAIID-PDGQHHTCSA-N -1 3 442.309 4.594 40 10 IJCBHM COc1ccc(S(=O)(=O)[N-]Cc2ccc(N3CCC[C@H](C)C3)cc2)c(Cl)c1Cl ZINC000260572779 557492859 /nfs/dbraw/zinc/49/28/59/557492859.db2.gz VTRWWZNKONRMNP-AWEZNQCLSA-N -1 3 443.396 4.717 40 10 IJCBHM CCn1c2ccc(N=Cc3c(C)[n-]n(-c4cccc5ccccc54)c3=O)cc2n(CC)c1=O ZINC000408528077 555724679 /nfs/dbraw/zinc/72/46/79/555724679.db2.gz FDDSRTMIPAVQPT-PGMHBOJBSA-N -1 3 439.519 4.715 40 10 IJCBHM CC(=O)Nc1cccc(N=Cc2c(C)[n-]n(-c3ccc(Br)c(C)c3C)c2=O)c1 ZINC000408533816 555748256 /nfs/dbraw/zinc/74/82/56/555748256.db2.gz PDPRACAMNGNGGW-WQRHYEAKSA-N -1 3 441.329 4.743 40 10 IJCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)cc(Cl)c2OCc2ccc(C)cc2)S1 ZINC000409077749 556944198 /nfs/dbraw/zinc/94/41/98/556944198.db2.gz FSGHBWNYCXBFJZ-CAOOACKPSA-N -1 3 435.332 4.987 40 10 IJCBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C/c3ccccc3OC(C)C)SC2=S)c(Cl)c1 ZINC000409335938 557072469 /nfs/dbraw/zinc/07/24/69/557072469.db2.gz ZTQHTIWNSMLROS-WQRHYEAKSA-N -1 3 446.981 4.982 40 10 IJCBHM COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014406723 557443892 /nfs/dbraw/zinc/44/38/92/557443892.db2.gz WJVZNZBJQPRFCA-SXGWCWSVSA-N -1 3 448.700 4.685 40 10 IJCBHM CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3[O-])SC2=S)cc1 ZINC000003035076 569437935 /nfs/dbraw/zinc/43/79/35/569437935.db2.gz CEJQTDMDBITKLA-YBEGLDIGSA-N -1 3 436.352 4.959 40 10 IJCBHM COc1cc(/C=C2\SC(=S)N(CCC3CCCC3)C2=O)cc(Br)c1[O-] ZINC000009296045 556275244 /nfs/dbraw/zinc/27/52/44/556275244.db2.gz PAFHXSACRHCIBD-GDNBJRDFSA-N -1 3 442.400 4.945 40 10 IJCBHM COC(=O)C1=C(C)N(c2ccccc2Cl)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000408586305 555938808 /nfs/dbraw/zinc/93/88/08/555938808.db2.gz MRILZFMIYKVGKJ-UVTDQMKNSA-N -1 3 448.700 4.685 40 10 IJCBHM COc1ccc(N=C(C)c2c(-c3ccc(OC)cc3)[n-]n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000019638253 557503437 /nfs/dbraw/zinc/50/34/37/557503437.db2.gz HNBYUHFLFUMJTH-ULJHMMPZSA-N -1 3 443.503 4.849 40 10 IJCBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1OCc1cccc2ccccc21 ZINC000032111753 556530581 /nfs/dbraw/zinc/53/05/81/556530581.db2.gz WHAHOCZQRKDPAR-LPYMAVHISA-N -1 3 432.501 4.534 40 10 IJCBHM CCCCCSc1nnc2c(n1)O[C@@H](c1ccccc1[O-])N(C(C)=O)c1ccccc1-2 ZINC000015015919 556485090 /nfs/dbraw/zinc/48/50/90/556485090.db2.gz UYIRMYVAZRZQSP-QFIPXVFZSA-N -1 3 436.537 4.971 40 10 IJCBHM CCOc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(Cl)c1[O-] ZINC000409033021 556927445 /nfs/dbraw/zinc/92/74/45/556927445.db2.gz KEIBVTIHEXXZRK-RUDMXATFSA-N -1 3 446.759 4.946 40 10 IJCBHM Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])c(C)n1-c1ccccn1 ZINC000224594978 557628648 /nfs/dbraw/zinc/62/86/48/557628648.db2.gz LCGPOQFBGQNKIT-BJKOFHAPSA-N -1 3 441.560 4.767 40 10 IJCBHM COCCN(Cc1cc(C)n(-c2ccccc2)c1C)C(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225982673 557798967 /nfs/dbraw/zinc/79/89/67/557798967.db2.gz RMVGBTFHMWKUFV-UHFFFAOYSA-N -1 3 436.943 4.913 40 10 IJCBHM COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000408585773 555936614 /nfs/dbraw/zinc/93/66/14/555936614.db2.gz IHDICJSZUVEVTJ-YBEGLDIGSA-N -1 3 448.700 4.685 40 10 IJCBHM CCCCS(=O)(=O)c1cc(Nc2ccc([O-])c3c2C(=O)c2ccccc2C3=O)ccc1C ZINC000004830758 556013992 /nfs/dbraw/zinc/01/39/92/556013992.db2.gz SOTNWEUZNKFXGN-UHFFFAOYSA-N -1 3 449.528 4.793 40 10 IJCBHM COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2cccc(OC)c2[O-])cc1 ZINC000019325940 556736535 /nfs/dbraw/zinc/73/65/35/556736535.db2.gz YJVSJZUFVQDFPT-UHFFFAOYSA-N -1 3 448.563 4.825 40 10 IJCBHM O=C(CCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1ccccc1[O-] ZINC000001181027 555671698 /nfs/dbraw/zinc/67/16/98/555671698.db2.gz WZFIGQOSCYOQSW-SFQUDFHCSA-N -1 3 432.954 4.666 40 10 IJCBHM Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc1 ZINC000001183105 555672860 /nfs/dbraw/zinc/67/28/60/555672860.db2.gz KYJNZPJCXIFMCS-LICLKQGHSA-N -1 3 432.954 4.584 40 10 IJCBHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S ZINC000008765662 556845965 /nfs/dbraw/zinc/84/59/65/556845965.db2.gz AJEWQVBIUIMVOV-DHDCSXOGSA-N -1 3 439.345 4.548 40 10 IJCBHM CCOc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1[O-] ZINC000409326862 557061657 /nfs/dbraw/zinc/06/16/57/557061657.db2.gz FMHBOHUEWLVNKE-APSNUPSMSA-N -1 3 435.910 4.579 40 10 IJCBHM O=C1c2ccccc2C(=O)c2c(Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc([O-])c21 ZINC000004830829 556013937 /nfs/dbraw/zinc/01/39/37/556013937.db2.gz GGMQRXFEOLKZGP-UHFFFAOYSA-N -1 3 428.322 4.838 40 10 IJCBHM O=C(c1ccc([O-])cc1)N1CCN(c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000016400830 556605772 /nfs/dbraw/zinc/60/57/72/556605772.db2.gz HMMNPDHRMZUYMZ-OCOZRVBESA-N -1 3 431.452 4.678 40 10 IJCBHM O=S(=O)([N-]c1ccc2c(c1)OCO2)c1ccc(Oc2ccc(Br)cc2)cc1 ZINC000001085805 556750238 /nfs/dbraw/zinc/75/02/38/556750238.db2.gz KRBXSCLJKGMUKP-UHFFFAOYSA-N -1 3 448.294 4.771 40 10 IJCBHM COc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000408889618 556878852 /nfs/dbraw/zinc/87/88/52/556878852.db2.gz HVXHLXWLIBARAW-UHFFFAOYSA-N -1 3 448.862 4.638 40 10 IJCBHM COc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(Cl)c1[O-] ZINC000104821835 557328550 /nfs/dbraw/zinc/32/85/50/557328550.db2.gz YCUJPCAQSNWESF-FPYGCLRLSA-N -1 3 432.732 4.556 40 10 IJCBHM CCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000014415081 557446708 /nfs/dbraw/zinc/44/67/08/557446708.db2.gz KUDMSWXJRWBHKH-QJOMJCCJSA-N -1 3 427.500 4.851 40 10 IJCBHM COc1ccc(N=C(C)c2c(=O)n(-c3ccc(F)cc3)[n-]c2-c2ccc(OC)cc2)cc1 ZINC000017097468 557479024 /nfs/dbraw/zinc/47/90/24/557479024.db2.gz ALQQQQXZTXJFRP-KQWNVCNZSA-N -1 3 431.467 4.980 40 10 IJCBHM