smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H]2C[C@@H](C)N(C(=O)c3cc(F)ccc3[O-])C2)cc1 ZINC000080029372 1029813192 /nfs/dbraw/zinc/81/31/92/1029813192.db2.gz BNEYGWWINRLCMS-OCCSQVGLSA-N -1 1 329.371 3.558 10 0 EHAEMM CCOc1c(CNCc2ccc(C(=O)[O-])cc2)cc(Cl)cc1OC ZINC000010475223 563648390 /nfs/dbraw/zinc/64/83/90/563648390.db2.gz KLHPFPLJTIXNTE-UHFFFAOYSA-N -1 1 349.814 3.735 10 0 EHAEMM C[C@@H]1C[C@@H](C(=O)[O-])CN(Cc2cccc(Br)c2Cl)C1 ZINC000706399905 954948396 /nfs/dbraw/zinc/94/83/96/954948396.db2.gz IYBLIOWFLUKDOA-MWLCHTKSSA-N -1 1 346.652 3.645 10 0 EHAEMM O=C([O-])c1c(O)c(Cc2ccccc2)c(=O)sc1-c1ccccc1 ZINC000031561848 201388276 /nfs/dbraw/zinc/38/82/76/201388276.db2.gz IOBTYRBVEGJYFI-UHFFFAOYSA-N -1 1 338.384 3.770 10 0 EHAEMM O=C([O-])c1ccc2c(c1)[nH]c(=S)n(C1CCCCCCC1)c2=O ZINC000070460369 203078284 /nfs/dbraw/zinc/07/82/84/203078284.db2.gz NEYPAWDJNHDREE-UHFFFAOYSA-N -1 1 332.425 3.669 10 0 EHAEMM CN(CCCCC(=O)[O-])Cc1cc(Br)ccc1Cl ZINC000719355494 977999755 /nfs/dbraw/zinc/99/97/55/977999755.db2.gz NDRRYLNBGBLXLI-UHFFFAOYSA-N -1 1 334.641 3.789 10 0 EHAEMM COC(=O)c1cnc(/C=C/c2ccc([O-])c(Br)c2)s1 ZINC000102598923 1025459869 /nfs/dbraw/zinc/45/98/69/1025459869.db2.gz RTRPFKSMNACNJW-HWKANZROSA-N -1 1 340.198 3.568 10 0 EHAEMM C[C@@H]1C[C@H](C(=O)[O-])CN(Cc2cccc(Br)c2Cl)C1 ZINC000706399904 954948316 /nfs/dbraw/zinc/94/83/16/954948316.db2.gz IYBLIOWFLUKDOA-KOLCDFICSA-N -1 1 346.652 3.645 10 0 EHAEMM CC(C)(C)OC(=O)Nc1cccc(CNCc2ccc(C(=O)[O-])o2)c1 ZINC000691783200 976382293 /nfs/dbraw/zinc/38/22/93/976382293.db2.gz DDHDLEHPTBEPSG-UHFFFAOYSA-N -1 1 346.383 3.615 10 0 EHAEMM O=S(=O)(/C=C\c1ccc(F)cc1)[N-]c1ccc(Cl)c(Cl)n1 ZINC000588548199 1027782649 /nfs/dbraw/zinc/78/26/49/1027782649.db2.gz SNCNZBZJTMYJNX-FPLPWBNLSA-N -1 1 347.198 3.940 10 0 EHAEMM Cc1csc(C2CCN(C(=O)c3ccc(Cl)cc3[O-])CC2)n1 ZINC000171275249 1030751280 /nfs/dbraw/zinc/75/12/80/1030751280.db2.gz OCXMSLRAOCEUGB-UHFFFAOYSA-N -1 1 336.844 3.830 10 0 EHAEMM CCOCn1c(=S)[n-]c(=O)c(C2CC2)c1Sc1ccccc1 ZINC000013775987 201366329 /nfs/dbraw/zinc/36/63/29/201366329.db2.gz USUVLNAUWPBOKC-UHFFFAOYSA-N -1 1 334.466 3.928 10 0 EHAEMM O=C([O-])[C@@H]1CCCCN1Cc1cccc(Br)c1Cl ZINC000706413953 954948614 /nfs/dbraw/zinc/94/86/14/954948614.db2.gz JSHZWOMIZSXPBX-NSHDSACASA-N -1 1 332.625 3.542 10 0 EHAEMM O=C([O-])CCN(Cc1nc2ccccc2s1)Cc1ccccc1 ZINC000692453583 976487972 /nfs/dbraw/zinc/48/79/72/976487972.db2.gz BLTIPIKUQWBICT-UHFFFAOYSA-N -1 1 326.421 3.773 10 0 EHAEMM O=C(c1c([O-])cnc2ccccc21)N1CCC(Oc2ccccc2)CC1 ZINC000136326148 1028247767 /nfs/dbraw/zinc/24/77/67/1028247767.db2.gz HJFGKLORWANFKB-UHFFFAOYSA-N -1 1 348.402 3.624 10 0 EHAEMM COc1ccc([C@H]2C[C@H](C)N(C(=O)c3cc(F)ccc3[O-])C2)cc1 ZINC000080029375 1029813218 /nfs/dbraw/zinc/81/32/18/1029813218.db2.gz BNEYGWWINRLCMS-JSGCOSHPSA-N -1 1 329.371 3.558 10 0 EHAEMM O=c1cc(C(F)(F)F)nc(Nc2cccc(Br)c2)[n-]1 ZINC000057342352 201138481 /nfs/dbraw/zinc/13/84/81/201138481.db2.gz SUVXRERQMGOMNN-UHFFFAOYSA-N -1 1 334.095 3.707 10 0 EHAEMM C[C@@H]1CCN(Cc2cccc(Cl)c2Br)[C@@H](C(=O)[O-])C1 ZINC000719421830 978003695 /nfs/dbraw/zinc/00/36/95/978003695.db2.gz MLHPOMMJDVHJTR-BXKDBHETSA-N -1 1 346.652 3.788 10 0 EHAEMM O=c1cc(C(F)(F)F)nc(Nc2ccc(Br)cc2)[n-]1 ZINC000057342348 201138546 /nfs/dbraw/zinc/13/85/46/201138546.db2.gz BXRVYSFIIGCKBG-UHFFFAOYSA-N -1 1 334.095 3.707 10 0 EHAEMM CCc1ccccc1NC(=O)c1c[n-]c2ccc(Cl)cc2c1=O ZINC000032604995 202228521 /nfs/dbraw/zinc/22/85/21/202228521.db2.gz YNUZKESAFLOAHQ-UHFFFAOYSA-N -1 1 326.783 3.996 10 0 EHAEMM Nc1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)c(Cl)c1 ZINC000034940551 202281855 /nfs/dbraw/zinc/28/18/55/202281855.db2.gz KOLLEBBMPAIWLH-UHFFFAOYSA-N -1 1 335.187 3.516 10 0 EHAEMM C[C@]1(C(=O)[O-])CCCN(Cc2cccc(Cl)c2Br)C1 ZINC000719420326 978002207 /nfs/dbraw/zinc/00/22/07/978002207.db2.gz AZIPOABREQLNHV-AWEZNQCLSA-N -1 1 346.652 3.789 10 0 EHAEMM O=S(=O)([N-][C@@H](c1ccco1)c1ccccc1)c1cccc(F)c1F ZINC000101569550 1022528927 /nfs/dbraw/zinc/52/89/27/1022528927.db2.gz CYZHLQUAPNXYPY-QGZVFWFLSA-N -1 1 349.358 3.626 10 0 EHAEMM CC(C)[C@](C)(Cc1nc2ccc(Br)cc2[nH]1)C(=O)[O-] ZINC000037441018 202342053 /nfs/dbraw/zinc/34/20/53/202342053.db2.gz IRTMBNCGFSZYQS-AWEZNQCLSA-N -1 1 325.206 3.615 10 0 EHAEMM COc1ccc(/C=C2\CCC[C@H]3C2=NO[C@@]3([O-])C(F)(F)F)cc1 ZINC000217019989 536598284 /nfs/dbraw/zinc/59/82/84/536598284.db2.gz LUQMHCRRVCTZRN-ODLGNMLASA-N -1 1 327.302 3.516 10 0 EHAEMM COC(=O)c1c[n-]c(SCc2ncc(-c3ccccc3Cl)o2)n1 ZINC000193541264 1037180534 /nfs/dbraw/zinc/18/05/34/1037180534.db2.gz OQGLYMNPSJBTFJ-UHFFFAOYSA-N -1 1 349.799 3.797 10 0 EHAEMM COc1ccc(C(=O)Nc2ccc(C)cc2Br)c([O-])c1 ZINC000019426222 212027375 /nfs/dbraw/zinc/02/73/75/212027375.db2.gz YQDQKCMSVSGREW-UHFFFAOYSA-N -1 1 336.185 3.724 10 0 EHAEMM O=C(c1cc(Cl)c2ccccc2c1[O-])N1CCC[N@H+](C2CC2)CC1 ZINC000080022428 1029811661 /nfs/dbraw/zinc/81/16/61/1029811661.db2.gz USGIWLYMHXQDKH-UHFFFAOYSA-N -1 1 344.842 3.509 10 0 EHAEMM COc1ccc(/C=C2\CCC[C@@H]3C2=NO[C@@]3([O-])C(F)(F)F)cc1 ZINC000043463757 202511890 /nfs/dbraw/zinc/51/18/90/202511890.db2.gz LUQMHCRRVCTZRN-NRZIYFBUSA-N -1 1 327.302 3.516 10 0 EHAEMM C[C@H]1C[C@@H](C(=O)[O-])CN(Cc2cccc(Br)c2Cl)C1 ZINC000706399903 954948835 /nfs/dbraw/zinc/94/88/35/954948835.db2.gz IYBLIOWFLUKDOA-GXSJLCMTSA-N -1 1 346.652 3.645 10 0 EHAEMM CC(C)[C@@H](C)CC(=O)N1CCC(c2n[n-]c(=S)n2C(C)C)CC1 ZINC000068446960 1028398285 /nfs/dbraw/zinc/39/82/85/1028398285.db2.gz PJMGHACMCVPBAI-ZDUSSCGKSA-N -1 1 338.521 3.910 10 0 EHAEMM O=S(=O)(/C=C\c1ccc(F)cc1)[N-]c1cc(C(F)(F)F)ccn1 ZINC000588410592 1020859879 /nfs/dbraw/zinc/85/98/79/1020859879.db2.gz URTQVCFQXYLOGY-VURMDHGXSA-N -1 1 346.305 3.652 10 0 EHAEMM CCC(CC)(Cc1nc2ccc(Br)cc2[nH]1)C(=O)[O-] ZINC000037441020 202342672 /nfs/dbraw/zinc/34/26/72/202342672.db2.gz BMXIASZPOSZIQP-UHFFFAOYSA-N -1 1 325.206 3.759 10 0 EHAEMM O=C([O-])CCN(Cc1ccccc1)Cc1ccccc1Br ZINC000692407915 976448708 /nfs/dbraw/zinc/44/87/08/976448708.db2.gz HETAKMMHMCXHBF-UHFFFAOYSA-N -1 1 348.240 3.926 10 0 EHAEMM Cc1cc(Br)ccc1CN(C)Cc1ccc(C(=O)[O-])o1 ZINC000724872117 978246602 /nfs/dbraw/zinc/24/66/02/978246602.db2.gz ORZKUTNHNZYZEM-UHFFFAOYSA-N -1 1 338.201 3.681 10 0 EHAEMM CN1Cc2cc(NC(=O)Nc3ccc([O-])c(Cl)c3)ccc2NC1=O ZINC000192272688 1036490374 /nfs/dbraw/zinc/49/03/74/1036490374.db2.gz UROMQTQQJNIAEH-UHFFFAOYSA-N -1 1 346.774 3.667 10 0 EHAEMM O=C([O-])c1c(C(F)F)[nH]sc1=NC(=O)OCc1ccccc1 ZINC000675076842 564113397 /nfs/dbraw/zinc/11/33/97/564113397.db2.gz SGDNQJPMXMJQQW-UHFFFAOYSA-N -1 1 328.296 3.528 10 0 EHAEMM O=C([O-])[C@@H]1CCCCCN1Cc1cccc(Br)c1Cl ZINC000706446946 977322591 /nfs/dbraw/zinc/32/25/91/977322591.db2.gz HTMGCKHEDPIXBK-LBPRGKRZSA-N -1 1 346.652 3.932 10 0 EHAEMM C[C@@]1(C(=O)[O-])CCCN(Cc2cccc(Cl)c2Br)C1 ZINC000719420327 978004194 /nfs/dbraw/zinc/00/41/94/978004194.db2.gz AZIPOABREQLNHV-CQSZACIVSA-N -1 1 346.652 3.789 10 0 EHAEMM C[C@@H](c1ncc(-c2ccccc2)o1)S(=O)(=O)c1ccc([O-])cc1 ZINC000156836222 1030066774 /nfs/dbraw/zinc/06/67/74/1030066774.db2.gz HBZYSLGJLPGTFJ-LBPRGKRZSA-N -1 1 329.377 3.582 10 0 EHAEMM O=C1[N-]C(=S)NC1=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000003213245 564156060 /nfs/dbraw/zinc/15/60/60/564156060.db2.gz FYXULBBAJZXNDR-WDZFZDKYSA-N -1 1 339.203 3.599 10 0 EHAEMM C[C@@H]1CN(Cc2ccc(Cl)c(Br)c2)C[C@H]1CC(=O)[O-] ZINC000722645605 978158355 /nfs/dbraw/zinc/15/83/55/978158355.db2.gz ONTLKRBBMZULDP-MWLCHTKSSA-N -1 1 346.652 3.645 10 0 EHAEMM CCOc1cc(/C=C/c2ncc(C(=O)OC)s2)cc(Cl)c1[O-] ZINC000102598922 1025459845 /nfs/dbraw/zinc/45/98/45/1025459845.db2.gz QKEUHELQAIRCKT-SNAWJCMRSA-N -1 1 339.800 3.858 10 0 EHAEMM O=c1c2c[n-]c3cc(Br)ccc3c-2nn1-c1ccccc1 ZINC000053994598 214209992 /nfs/dbraw/zinc/20/99/92/214209992.db2.gz POUQAVSCMYXKDX-UHFFFAOYSA-N -1 1 340.180 3.630 10 0 EHAEMM C[C@H]1C[C@H](C(=O)[O-])CN(Cc2cccc(Br)c2Cl)C1 ZINC000706399906 954948794 /nfs/dbraw/zinc/94/87/94/954948794.db2.gz IYBLIOWFLUKDOA-ONGXEEELSA-N -1 1 346.652 3.645 10 0 EHAEMM COc1cccc(-c2nsc([N-]C(=O)c3ccc(Cl)o3)n2)c1 ZINC000102910980 1025557120 /nfs/dbraw/zinc/55/71/20/1025557120.db2.gz JVXJIXLJTQQHRK-UHFFFAOYSA-N -1 1 335.772 3.712 10 0 EHAEMM Cc1nnc(-c2cccc(NC(=O)c3c([O-])cnc4ccccc43)c2)o1 ZINC000136938958 1028280017 /nfs/dbraw/zinc/28/00/17/1028280017.db2.gz MMAZGYBNIGBWMP-UHFFFAOYSA-N -1 1 346.346 3.551 10 0 EHAEMM CC(C)[C@H](C)CC(=O)N1CCC(c2n[n-]c(=S)n2C(C)C)CC1 ZINC000068446962 1028399292 /nfs/dbraw/zinc/39/92/92/1028399292.db2.gz PJMGHACMCVPBAI-CYBMUJFWSA-N -1 1 338.521 3.910 10 0 EHAEMM [O-]c1c(Br)cc(Br)cc1OC(F)(F)F ZINC000038287449 213206892 /nfs/dbraw/zinc/20/68/92/213206892.db2.gz RDTCUGVTOPIXGR-UHFFFAOYSA-N -1 1 335.901 3.816 10 0 EHAEMM COc1ccc([C@@H]2CCN(C(=O)c3c([O-])cnc4ccccc43)C2)cc1 ZINC000136543095 1028259008 /nfs/dbraw/zinc/25/90/08/1028259008.db2.gz MNYPLORSENENKI-OAHLLOKOSA-N -1 1 348.402 3.579 10 0 EHAEMM Nc1ccc(Cl)c([N-]S(=O)(=O)c2cccc(Cl)c2F)c1 ZINC000038033794 213194293 /nfs/dbraw/zinc/19/42/93/213194293.db2.gz CPPGTJIXICBNSM-UHFFFAOYSA-N -1 1 335.187 3.516 10 0 EHAEMM Cc1oc(-c2ccc(C)cc2C)nc1CN1CCC(C(=O)[O-])CC1 ZINC000032918815 563914493 /nfs/dbraw/zinc/91/44/93/563914493.db2.gz DLXGORYQTUNNEH-UHFFFAOYSA-N -1 1 328.412 3.563 10 0 EHAEMM CS(=O)(=O)[N-]c1cc2c(cc1SC1CCCCC1)C(=O)CC2 ZINC000013744786 581100051 /nfs/dbraw/zinc/10/00/51/581100051.db2.gz LWIVKEAWCVURHR-UHFFFAOYSA-N -1 1 339.482 3.612 10 0 EHAEMM Cc1nc(S(=O)(=O)[N-][C@H](C)c2ccc(Cl)s2)sc1C ZINC000333308104 1019071859 /nfs/dbraw/zinc/07/18/59/1019071859.db2.gz UVSYCTABJSJUNC-SSDOTTSWSA-N -1 1 336.891 3.514 10 0 EHAEMM Cc1nc(Cl)sc1S(=O)(=O)[N-][C@H](c1ccccc1)C(C)C ZINC000037985272 213184139 /nfs/dbraw/zinc/18/41/39/213184139.db2.gz XLHFZEMSDANJNL-LBPRGKRZSA-N -1 1 344.889 3.781 10 0 EHAEMM CCc1nn2c(nccc2-c2c([O-])cc(C)oc2=O)c1-c1ccccc1 ZINC000072451569 216239870 /nfs/dbraw/zinc/23/98/70/216239870.db2.gz RBXULUNROBVCIT-UHFFFAOYSA-N -1 1 347.374 3.593 10 0 EHAEMM CC(C)(C)OC(=O)Nc1cccc(CNCc2cc(C(=O)[O-])co2)c1 ZINC000691783463 976382654 /nfs/dbraw/zinc/38/26/54/976382654.db2.gz FDQOTLKQEMIZSY-UHFFFAOYSA-N -1 1 346.383 3.615 10 0 EHAEMM COc1ccccc1CCN(C)C(=O)c1cc2ccccc2cc1[O-] ZINC000104906912 1026434407 /nfs/dbraw/zinc/43/44/07/1026434407.db2.gz NECWJYFVLQABMU-UHFFFAOYSA-N -1 1 335.403 3.869 10 0 EHAEMM Nc1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(Cl)c2F)c1 ZINC000034957187 213002308 /nfs/dbraw/zinc/00/23/08/213002308.db2.gz YUYYMYOKFHAFDL-UHFFFAOYSA-N -1 1 335.187 3.516 10 0 EHAEMM O=C([O-])c1c(NC(=O)OCc2ccccc2)snc1C(F)(F)F ZINC000675075878 564113274 /nfs/dbraw/zinc/11/32/74/564113274.db2.gz FZNIVLWCVWDXJI-UHFFFAOYSA-N -1 1 346.286 3.609 10 0 EHAEMM O=C(c1c([O-])cnc2ccccc21)N1CCC(OC2CCCC2)CC1 ZINC000136540539 1028259133 /nfs/dbraw/zinc/25/91/33/1028259133.db2.gz RYJRWGZGTGWOBH-UHFFFAOYSA-N -1 1 340.423 3.504 10 0 EHAEMM CCc1ccc(-c2nc(CN3CCC[C@@H](C(=O)[O-])C3)c(C)o2)cc1 ZINC000003913612 210094778 /nfs/dbraw/zinc/09/47/78/210094778.db2.gz NKSHZWHMKGRDEP-MRXNPFEDSA-N -1 1 328.412 3.509 10 0 EHAEMM COc1ccc(/C=C2\CCC[C@H]3C2=NO[C@]3([O-])C(F)(F)F)cc1 ZINC000217020076 536598129 /nfs/dbraw/zinc/59/81/29/536598129.db2.gz LUQMHCRRVCTZRN-KSXXBGCLSA-N -1 1 327.302 3.516 10 0 EHAEMM Cc1ccc([C@H]2CN(C(=O)c3cc4ccccc4cc3[O-])CCO2)o1 ZINC000154208304 1029057239 /nfs/dbraw/zinc/05/72/39/1029057239.db2.gz SGJXDHKMPXFTHA-LJQANCHMSA-N -1 1 337.375 3.661 10 0 EHAEMM CCCCN(C)CC(=O)Nc1scc(-c2ccccc2)c1C(=O)[O-] ZINC000020342569 212121780 /nfs/dbraw/zinc/12/17/80/212121780.db2.gz CVSUSUYKZSTJJQ-UHFFFAOYSA-N -1 1 346.452 3.784 10 0 EHAEMM CCc1cc(=O)[n-]c(SCc2ncc(-c3ccccc3Cl)o2)n1 ZINC000195065188 1028572081 /nfs/dbraw/zinc/57/20/81/1028572081.db2.gz ZGIWMANSWJMZAR-UHFFFAOYSA-N -1 1 347.827 3.933 10 0 EHAEMM COc1cccc(-c2nc3c(c(=O)[n-]2)Cc2cc(C)ccc2O3)c1O ZINC000006748476 564084846 /nfs/dbraw/zinc/08/48/46/564084846.db2.gz AGAINGVPFPGALE-UHFFFAOYSA-N -1 1 336.347 3.568 10 0 EHAEMM COc1ccc([O-])c(C(=O)c2c[nH]c(-c3nc4ccccc4[nH]3)c2)c1 ZINC000007986578 564161846 /nfs/dbraw/zinc/16/18/46/564161846.db2.gz GGTZKZMZCIXNSE-UHFFFAOYSA-N -1 1 333.347 3.503 10 0 EHAEMM CN(Cc1csc(C(=O)[O-])c1)Cc1ccc(Br)cc1 ZINC000689083442 976210894 /nfs/dbraw/zinc/21/08/94/976210894.db2.gz MYHSAMFDJQEHAE-UHFFFAOYSA-N -1 1 340.242 3.841 10 0 EHAEMM Cc1oc(-c2ccc(C)c(C)c2)nc1CN1CCC[C@@H](C(=O)[O-])C1 ZINC000049453261 214007823 /nfs/dbraw/zinc/00/78/23/214007823.db2.gz ZQHRBMUYHZPNNI-MRXNPFEDSA-N -1 1 328.412 3.563 10 0 EHAEMM CN(Cc1cc(Br)cs1)Cc1cc(C(=O)[O-])cs1 ZINC000711378251 977538745 /nfs/dbraw/zinc/53/87/45/977538745.db2.gz OPYYKODNMHFDIV-UHFFFAOYSA-N -1 1 346.271 3.902 10 0 EHAEMM Cc1cc(Br)c([O-])c(NC(=O)/C=C\c2ncccc2C)c1 ZINC000588455919 1023073846 /nfs/dbraw/zinc/07/38/46/1023073846.db2.gz FFOWWGPKTWLWLG-WAYWQWQTSA-N -1 1 347.212 3.818 10 0 EHAEMM CCC(CC)[C@H](C)[N-]S(=O)(=O)c1sccc1Br ZINC000104434690 219387767 /nfs/dbraw/zinc/38/77/67/219387767.db2.gz BSLWYMKNVHAKOA-QMMMGPOBSA-N -1 1 340.308 3.614 10 0 EHAEMM C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5[n-][nH]c(=O)c5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000038600322 213216671 /nfs/dbraw/zinc/21/66/71/213216671.db2.gz SWPAIUOYLTYQKK-YEZTZDHTSA-N -1 1 344.499 3.824 10 0 endogenous,in-man EHAEMM CCC(CC)[C@@H](C)[N-]S(=O)(=O)c1sccc1Br ZINC000104434687 219387789 /nfs/dbraw/zinc/38/77/89/219387789.db2.gz BSLWYMKNVHAKOA-MRVPVSSYSA-N -1 1 340.308 3.614 10 0 EHAEMM Nc1ccc(F)c([N-]S(=O)(=O)c2cc(Cl)sc2Cl)c1 ZINC000037376238 213143152 /nfs/dbraw/zinc/14/31/52/213143152.db2.gz WMZUQJSJYYVQHA-UHFFFAOYSA-N -1 1 341.216 3.577 10 0 EHAEMM O=C([O-])c1cc(CNCc2sccc2Br)cs1 ZINC000689173961 976239152 /nfs/dbraw/zinc/23/91/52/976239152.db2.gz RYTCGNNASFNAHG-UHFFFAOYSA-N -1 1 332.244 3.560 10 0 EHAEMM Cc1nc(S(=O)(=O)[N-][C@@H](C)c2ccc(Cl)s2)sc1C ZINC000333308105 1019071381 /nfs/dbraw/zinc/07/13/81/1019071381.db2.gz UVSYCTABJSJUNC-ZETCQYMHSA-N -1 1 336.891 3.514 10 0 EHAEMM CCOCc1cccc([N-]S(=O)(=O)c2cccc3ncccc32)c1 ZINC000102320419 1036229960 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C[C@H]1CCN(Cc2cccc(Cl)c2Br)[C@@H](C(=O)[O-])C1 ZINC000719421833 978003752 /nfs/dbraw/zinc/00/37/52/978003752.db2.gz MLHPOMMJDVHJTR-JOYOIKCWSA-N -1 1 346.652 3.788 10 0 EHAEMM O=S(=O)([N-]c1ccc(C(F)(F)F)cc1)c1ccnc(Cl)c1 ZINC000038008525 213188273 /nfs/dbraw/zinc/18/82/73/213188273.db2.gz WXSCUDMCGYOCMG-UHFFFAOYSA-N -1 1 336.722 3.555 10 0 EHAEMM COc1ccc([C@@H]2C[C@H](C)N(C(=O)c3cc(F)ccc3[O-])C2)cc1 ZINC000080029381 1029812294 /nfs/dbraw/zinc/81/22/94/1029812294.db2.gz BNEYGWWINRLCMS-GXTWGEPZSA-N -1 1 329.371 3.558 10 0 EHAEMM O=S(=O)([N-][C@H](c1ccco1)c1ccccc1)c1cccc(F)c1F ZINC000101569549 1022528246 /nfs/dbraw/zinc/52/82/46/1022528246.db2.gz CYZHLQUAPNXYPY-KRWDZBQOSA-N -1 1 349.358 3.626 10 0 EHAEMM COc1ccc(/C=C2\CCC[C@@H]3C2=NO[C@]3([O-])C(F)(F)F)cc1 ZINC000217020033 536598310 /nfs/dbraw/zinc/59/83/10/536598310.db2.gz LUQMHCRRVCTZRN-DMRRBVLHSA-N -1 1 327.302 3.516 10 0 EHAEMM Cc1ccc([C@@H]2CN(C(=O)c3cc4ccccc4cc3[O-])CCO2)o1 ZINC000154208174 1029057883 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C[C@H]1CN(Cc2cc(Br)ccc2Cl)C[C@]1(C)C(=O)[O-] ZINC000710310777 977502894 /nfs/dbraw/zinc/50/28/94/977502894.db2.gz XCMDHLBLEXXUIQ-XPTSAGLGSA-N -1 1 346.652 3.645 10 0 EHAEMM O=S(=O)(/C=C\c1ccc(F)cc1)[N-]c1ccc(C(F)(F)F)cn1 ZINC000588388765 1020028247 /nfs/dbraw/zinc/02/82/47/1020028247.db2.gz MUTFSMFQMPCISI-FPLPWBNLSA-N -1 1 346.305 3.652 10 0 EHAEMM COc1cc(-c2nc(C)c(C)c(Cl)n2)cc(Br)c1[O-] ZINC000037947902 213176374 /nfs/dbraw/zinc/17/63/74/213176374.db2.gz XAZGAIYIPPMIHV-UHFFFAOYSA-N -1 1 343.608 3.891 10 0 EHAEMM O=C([O-])c1cc(CNCc2cc(Br)ccc2F)cs1 ZINC000701773987 977038189 /nfs/dbraw/zinc/03/81/89/977038189.db2.gz CQQHUSCVFCCKEH-UHFFFAOYSA-N -1 1 344.205 3.638 10 0 EHAEMM CC(C)[C@@](C)(Cc1nc2ccc(Br)cc2[nH]1)C(=O)[O-] ZINC000037441017 213146996 /nfs/dbraw/zinc/14/69/96/213146996.db2.gz IRTMBNCGFSZYQS-CQSZACIVSA-N -1 1 325.206 3.615 10 0 EHAEMM O=C(c1cc(Cl)ccc1[O-])N1CCC(Nc2ccccc2F)CC1 ZINC000174127277 1031169292 /nfs/dbraw/zinc/16/92/92/1031169292.db2.gz RSEMCVRDMVUNGO-UHFFFAOYSA-N -1 1 348.805 3.901 10 0 EHAEMM Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@H](C(=O)[O-])C1 ZINC000049453252 214008032 /nfs/dbraw/zinc/00/80/32/214008032.db2.gz OXJOLRBHIZMXDG-ZDUSSCGKSA-N -1 1 334.803 3.600 10 0 EHAEMM O=S(=O)(Cc1ncc(-c2ccccc2Cl)o1)c1ccc([O-])cc1 ZINC000078797485 1029471348 /nfs/dbraw/zinc/47/13/48/1029471348.db2.gz GVGLBCVLWXRRDZ-UHFFFAOYSA-N -1 1 349.795 3.675 10 0 EHAEMM O=C([O-])[C@H](c1cc(Br)ccc1F)N1CCCCCC1 ZINC000038086465 213200247 /nfs/dbraw/zinc/20/02/47/213200247.db2.gz HESSRLNHGVQNEF-ZDUSSCGKSA-N -1 1 330.197 3.590 10 0 EHAEMM C[C@H]1CCN(Cc2cccc(Cl)c2Br)[C@H](C(=O)[O-])C1 ZINC000719421832 978003557 /nfs/dbraw/zinc/00/35/57/978003557.db2.gz MLHPOMMJDVHJTR-CABZTGNLSA-N -1 1 346.652 3.788 10 0 EHAEMM O=c1[n-]c(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2c1CCC2 ZINC000011991326 211275712 /nfs/dbraw/zinc/27/57/12/211275712.db2.gz WDTSABBHMAWAGX-UHFFFAOYSA-N -1 1 329.709 3.674 10 0 EHAEMM O=C([O-])c1cc(CNCc2ccc(Br)s2)cs1 ZINC000689174650 976238681 /nfs/dbraw/zinc/23/86/81/976238681.db2.gz UYUUYOHFWXTPRO-UHFFFAOYSA-N -1 1 332.244 3.560 10 0 EHAEMM CC1(C)CCc2c(=O)c3c([O-])c(-c4ccc(O)cc4)coc-3cc2O1 ZINC000013311953 564073817 /nfs/dbraw/zinc/07/38/17/564073817.db2.gz BNPMTCOAGXAAIT-UHFFFAOYSA-N -1 1 338.359 3.975 10 0 biogenic EHAEMM C[C@]1(C(=O)[O-])CCCN(Cc2cccc(Br)c2Cl)C1 ZINC000706446682 977323387 /nfs/dbraw/zinc/32/33/87/977323387.db2.gz FTSCMSCKYIGWQD-AWEZNQCLSA-N -1 1 346.652 3.789 10 0 EHAEMM C[C@@H]1CCN(Cc2cccc(Cl)c2Br)[C@H](C(=O)[O-])C1 ZINC000719421835 978003537 /nfs/dbraw/zinc/00/35/37/978003537.db2.gz MLHPOMMJDVHJTR-SKDRFNHKSA-N -1 1 346.652 3.788 10 0 EHAEMM Cc1nc([C@@H]2CCCN2Cc2cc(=O)oc3cc([O-])ccc23)cs1 ZINC000189820452 1140366812 /nfs/dbraw/zinc/36/68/12/1140366812.db2.gz AJKFUDXTBTVTQG-INIZCTEOSA-N -1 1 342.420 3.601 10 0 EHAEMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)C1CC1 ZINC000056664164 214383241 /nfs/dbraw/zinc/38/32/41/214383241.db2.gz VXGLVJGCJVMOHS-JYRVWZFOSA-N -1 1 349.433 3.730 10 0 EHAEMM O=c1[n-]c(Nc2ccc(OCc3ccccc3)cc2)nc2c1CCC2 ZINC000011991343 211275844 /nfs/dbraw/zinc/27/58/44/211275844.db2.gz PFCAUGDCQXAVPZ-UHFFFAOYSA-N -1 1 333.391 3.581 10 0 EHAEMM C[C@@]1(C(=O)[O-])CCCN(Cc2cccc(Br)c2Cl)C1 ZINC000706446686 977323055 /nfs/dbraw/zinc/32/30/55/977323055.db2.gz FTSCMSCKYIGWQD-CQSZACIVSA-N -1 1 346.652 3.789 10 0 EHAEMM C[C@H]1CN(Cc2ccc(Cl)c(Br)c2)C[C@]1(C)C(=O)[O-] ZINC000710310918 977502682 /nfs/dbraw/zinc/50/26/82/977502682.db2.gz XUQCLZPLUNNNDK-XPTSAGLGSA-N -1 1 346.652 3.645 10 0 EHAEMM CCOCc1cccc([N-]S(=O)(=O)c2cc(C)sc2C)c1 ZINC000102320508 1036231539 /nfs/dbraw/zinc/23/15/39/1036231539.db2.gz FRLVPGHDUSHVLM-UHFFFAOYSA-N -1 1 325.455 3.702 10 0 EHAEMM C[C@H](C(=O)[O-])N(Cc1cccc(Cl)c1Br)C1CC1 ZINC000719434011 955167769 /nfs/dbraw/zinc/16/77/69/955167769.db2.gz NGDINIURXMBIEP-MRVPVSSYSA-N -1 1 332.625 3.540 10 0 EHAEMM CCOc1ccc([N-]S(=O)(=O)c2cccc3ncccc32)cc1F ZINC000102320037 1036229506 /nfs/dbraw/zinc/22/95/06/1036229506.db2.gz SNOBNYUMTFCATO-UHFFFAOYSA-N -1 1 346.383 3.573 10 0 EHAEMM O=C(c1c([O-])cnc2ccccc21)N1CC=C(c2ccc(O)cc2)CC1 ZINC000176631747 1031467972 /nfs/dbraw/zinc/46/79/72/1031467972.db2.gz KEBISNUZKDHFSY-UHFFFAOYSA-N -1 1 346.386 3.576 10 0 EHAEMM Cc1cc(C)c([N-]S(=O)(=O)c2cccc3ncccc32)c(C)c1 ZINC000102319705 1135521841 /nfs/dbraw/zinc/52/18/41/1135521841.db2.gz RMUSKSOWBVRERQ-UHFFFAOYSA-N -1 1 326.421 3.961 10 0 EHAEMM O=C([O-])c1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 ZINC000071392456 215767934 /nfs/dbraw/zinc/76/79/34/215767934.db2.gz GFOJOCINFDWDMH-UHFFFAOYSA-N -1 1 326.135 3.650 10 0 EHAEMM O=C(c1c([O-])cnc2ccccc21)N1CC=C(c2cccs2)CC1 ZINC000136903631 1028279946 /nfs/dbraw/zinc/27/99/46/1028279946.db2.gz ZDJXPIKPOOTTTF-UHFFFAOYSA-N -1 1 336.416 3.931 10 0 EHAEMM Nc1ccc(Cl)c([N-]S(=O)(=O)c2ccc(Cl)cc2F)c1 ZINC000038033812 213194009 /nfs/dbraw/zinc/19/40/09/213194009.db2.gz WJOFUEMMVZFNBZ-UHFFFAOYSA-N -1 1 335.187 3.516 10 0 EHAEMM