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(NN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)c1ccc([O-])cc1 ZINC000005772171 204151474 /nfs/dbraw/zinc/15/14/74/204151474.db2.gz OECCQTOIRBYFKU-QSJINSDNSA-N -1 3 382.466 3.495 10 10 GGCEHM CC(C)C1=NN2C(=NC(=O)/C(=C/c3cc(Br)ccc3[O-])C2=N)S1 ZINC000097426984 206125052 /nfs/dbraw/zinc/12/50/52/206125052.db2.gz QSHPUBFBPSMSIC-PYJFJABNSA-N -1 3 393.266 3.430 10 10 GGCEHM O=S(=O)([N-]c1ccc(/N=N/c2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000005598882 206217436 /nfs/dbraw/zinc/21/74/36/206217436.db2.gz WOTMVARMBSATJP-JHHGQVAESA-N -1 3 379.463 3.031 10 10 GGCEHM O=S(=O)([N-]c1ccc(/N=N/c2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000005598883 206217474 /nfs/dbraw/zinc/21/74/74/206217474.db2.gz WOTMVARMBSATJP-FWSRSQSESA-N -1 3 379.463 3.031 10 10 GGCEHM CC[C@H](N[C@H]1CCCn2nc(COC)nc21)c1cc(Br)ccc1[O-] ZINC000185213898 565187118 /nfs/dbraw/zinc/18/71/18/565187118.db2.gz JWKRRNHJWDEHNY-KBPBESRZSA-N -1 3 395.301 3.468 10 10 GGCEHM COCc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1ccc(Br)cc1[O-] ZINC000185775901 565220118 /nfs/dbraw/zinc/22/01/18/565220118.db2.gz FEIIRAILNRGXJE-MFKMUULPSA-N -1 3 381.274 3.078 10 10 GGCEHM C[C@@H](Nc1ccc(N2CCNC(=O)C2)cc1)c1ccc(Br)cc1[O-] ZINC000186262704 565250976 /nfs/dbraw/zinc/25/09/76/565250976.db2.gz DYGONXAUNIYUMW-GFCCVEGCSA-N -1 3 390.281 3.264 10 10 GGCEHM COC(=O)c1ccc([O-])c([C@H](C)N[C@@H](CO)c2cccc(Br)c2)c1 ZINC000273447743 565321674 /nfs/dbraw/zinc/32/16/74/565321674.db2.gz FJPZSFYJXMNYFP-ZBEGNZNMSA-N -1 3 394.265 3.326 10 10 GGCEHM C[C@@H](N[C@H](CO)c1cccc(Br)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000273457896 565321712 /nfs/dbraw/zinc/32/17/12/565321712.db2.gz HIVMTBWCDNFIOV-MEBBXXQBSA-N -1 3 381.226 3.447 10 10 GGCEHM CO[C@H]1C[C@@H](c2nc(C)no2)N(Cc2cc(Br)cc(C)c2[O-])C1 ZINC000248806102 566089978 /nfs/dbraw/zinc/08/99/78/566089978.db2.gz BFMAYFRIKZHSPT-KBPBESRZSA-N -1 3 382.258 3.117 10 10 GGCEHM Cc1cc(Br)c([O-])c(CN2CCC(C)(N3CCOCC3)CC2)c1 ZINC000529663377 567537569 /nfs/dbraw/zinc/53/75/69/567537569.db2.gz KTWIUIDIVPJZOF-UHFFFAOYSA-N -1 3 383.330 3.150 10 10 GGCEHM O=C1C2(c3ccccc3)CN3CC1(c1ccccc1)CN(C2)C3c1ccccc1[O-] ZINC000019329275 1399329868 /nfs/dbraw/zinc/32/98/68/1399329868.db2.gz XNDFBLIYRQONRB-UHFFFAOYSA-N -1 3 396.490 3.481 10 10 GGCEHM O=C1N=C(N2CCN(Cc3ccc(F)cc3)CC2)S/C1=C/c1ccccc1[O-] ZINC000020413978 207191470 /nfs/dbraw/zinc/19/14/70/207191470.db2.gz YKJBTPWSBZQKBZ-CPNJWEJPSA-N -1 3 397.475 3.319 10 10 GGCEHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)N(C)C)cc1 ZINC000005098893 564212640 /nfs/dbraw/zinc/21/26/40/564212640.db2.gz DBPXMNQTLLXLIW-AWEZNQCLSA-N -1 3 387.958 3.049 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)[C@H]1CCCc2n[nH]cc21 ZINC000136954606 564856793 /nfs/dbraw/zinc/85/67/93/564856793.db2.gz NTLZCMDGWAZFSQ-ZDUSSCGKSA-N -1 3 378.270 3.346 10 10 GGCEHM Cc1occc1C(=O)NC1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000093009735 564884124 /nfs/dbraw/zinc/88/41/24/564884124.db2.gz IOTBHICEUIMUTO-UHFFFAOYSA-N -1 3 393.281 3.451 10 10 GGCEHM CN(c1cccnn1)C1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000093272388 564885633 /nfs/dbraw/zinc/88/56/33/564885633.db2.gz FKZLOJMBEQPXCY-UHFFFAOYSA-N -1 3 377.286 3.046 10 10 GGCEHM COc1cc(Br)cc(CN2CCO[C@H](c3cccc(O)c3)C2)c1[O-] ZINC000093457602 564886884 /nfs/dbraw/zinc/88/68/84/564886884.db2.gz FTRKKFCNETUCSS-KRWDZBQOSA-N -1 3 394.265 3.442 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)NCCCCC(=O)OC ZINC000266669648 565087753 /nfs/dbraw/zinc/08/77/53/565087753.db2.gz AHXHYUKFRPQDPX-UHFFFAOYSA-N -1 3 387.274 3.030 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)N[C@H](C)Cc1cc(C)n[nH]1 ZINC000158371171 565167342 /nfs/dbraw/zinc/16/73/42/565167342.db2.gz UNJKJPSIGHZOKR-LLVKDONJSA-N -1 3 395.301 3.349 10 10 GGCEHM COCc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(Br)cc(C)c1[O-] ZINC000187306277 565321745 /nfs/dbraw/zinc/32/17/45/565321745.db2.gz CEBWYLGTJSDSAJ-SMDDNHRTSA-N -1 3 395.301 3.387 10 10 GGCEHM C[C@H](NCc1cccc(N2CCOCC2)n1)c1ccc(Br)cc1[O-] ZINC000274799337 565381499 /nfs/dbraw/zinc/38/14/99/565381499.db2.gz UOZJOPUELAMYHH-ZDUSSCGKSA-N -1 3 392.297 3.237 10 10 GGCEHM CO[C@H]1C[C@H](c2nc(C)no2)N(Cc2cc(Br)cc(C)c2[O-])C1 ZINC000190148913 565511890 /nfs/dbraw/zinc/51/18/90/565511890.db2.gz BFMAYFRIKZHSPT-UONOGXRCSA-N -1 3 382.258 3.117 10 10 GGCEHM CO[C@@H]1C[C@H](c2nc(C)no2)N(Cc2cc(Br)cc(C)c2[O-])C1 ZINC000190148890 565511938 /nfs/dbraw/zinc/51/19/38/565511938.db2.gz BFMAYFRIKZHSPT-ZIAGYGMSSA-N -1 3 382.258 3.117 10 10 GGCEHM Cc1cc(N2CCC[C@H](NCc3cc(Cl)cc(Cl)c3[O-])C2=O)n(C)n1 ZINC000173854625 565593642 /nfs/dbraw/zinc/59/36/42/565593642.db2.gz OCQSIPJHVGYBPR-AWEZNQCLSA-N -1 3 383.279 3.026 10 10 GGCEHM CCn1cc([C@@H]2CN(Cc3cc(Br)cc(C)c3[O-])CCO2)cn1 ZINC000191700174 565623108 /nfs/dbraw/zinc/62/31/08/565623108.db2.gz YZERLJYSWIIZLY-INIZCTEOSA-N -1 3 380.286 3.253 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000249243670 566099575 /nfs/dbraw/zinc/09/95/75/566099575.db2.gz WZZOXHKUBRVIBB-LZWOXQAQSA-N -1 3 383.286 3.254 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)C1CCC(C(=O)OC)CC1 ZINC000182764637 566223365 /nfs/dbraw/zinc/22/33/65/566223365.db2.gz TVXWOOVGGAPIFP-UHFFFAOYSA-N -1 3 398.297 3.483 10 10 GGCEHM [O-]c1cc2c(cc1CN1CCc3ccc(F)c(Br)c3C1)[C@@H](O)CO2 ZINC000527614621 567349430 /nfs/dbraw/zinc/34/94/30/567349430.db2.gz DTGQOHOOMRGTGS-INIZCTEOSA-N -1 3 394.240 3.278 10 10 GGCEHM COc1ccc(N2CCN(Cn3nc(-c4cccs4)[n-]c3=S)CC2)cc1 ZINC000006476261 570446368 /nfs/dbraw/zinc/44/63/68/570446368.db2.gz KSRFIMWLKVKEFA-UHFFFAOYSA-N -1 3 387.534 3.457 10 10 GGCEHM CCOC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=Cc1ccc(OC)cc1OC ZINC000013496219 570576989 /nfs/dbraw/zinc/57/69/89/570576989.db2.gz VDRSWMPVUVGRTD-PDGQHHTCSA-N -1 3 394.427 3.443 10 10 GGCEHM [O-]c1c(Br)cccc1CN1CCCN(Cc2cscn2)CC1 ZINC000093016173 1410216514 /nfs/dbraw/zinc/21/65/14/1410216514.db2.gz FNYDYXMCXHVPDO-UHFFFAOYSA-N -1 3 382.327 3.319 10 10 GGCEHM Cc1cc(NC(=O)C2CCN(Cc3cc(Br)ccc3[O-])CC2)no1 ZINC000123380442 564446681 /nfs/dbraw/zinc/44/66/81/564446681.db2.gz NEHZGESSCMHMBQ-UHFFFAOYSA-N -1 3 394.269 3.302 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)[C@@H]1CCCc2n[nH]cc21 ZINC000136954562 564856392 /nfs/dbraw/zinc/85/63/92/564856392.db2.gz NTLZCMDGWAZFSQ-CYBMUJFWSA-N -1 3 378.270 3.346 10 10 GGCEHM COCC(=O)N1CCc2c1cccc2NCc1cc(Br)ccc1[O-] ZINC000184132749 565116461 /nfs/dbraw/zinc/11/64/61/565116461.db2.gz WCPRQMWYKXDGOR-UHFFFAOYSA-N -1 3 391.265 3.302 10 10 GGCEHM C[C@H](NCc1cc(Cl)c(F)cc1[O-])c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000293504633 565171569 /nfs/dbraw/zinc/17/15/69/565171569.db2.gz ADQVOWDOQJGCPM-NSHDSACASA-N -1 3 386.876 3.286 10 10 GGCEHM COCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1ccc(Br)cc1[O-] ZINC000185775878 565220667 /nfs/dbraw/zinc/22/06/67/565220667.db2.gz FEIIRAILNRGXJE-GWCFXTLKSA-N -1 3 381.274 3.078 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)c1cnc(C2CC2)nc1 ZINC000295277374 565256790 /nfs/dbraw/zinc/25/67/90/565256790.db2.gz LWYYDQVNVCPVOQ-UHFFFAOYSA-N -1 3 376.254 3.484 10 10 GGCEHM COCc1nc2n(n1)CCC[C@H]2N[C@H](C)c1cc(Br)cc(C)c1[O-] ZINC000187306262 565322086 /nfs/dbraw/zinc/32/20/86/565322086.db2.gz CEBWYLGTJSDSAJ-BXUZGUMPSA-N -1 3 395.301 3.387 10 10 GGCEHM C[C@@H](NCc1cccc(N2CCOCC2)n1)c1ccc(Br)cc1[O-] ZINC000274799334 565382104 /nfs/dbraw/zinc/38/21/04/565382104.db2.gz UOZJOPUELAMYHH-CYBMUJFWSA-N -1 3 392.297 3.237 10 10 GGCEHM COc1cc(Br)cc(CN[C@H](C)c2nnc3n2CCCCC3)c1[O-] ZINC000376496227 565438240 /nfs/dbraw/zinc/43/82/40/565438240.db2.gz VOMNWEGLWDDKJH-LLVKDONJSA-N -1 3 395.301 3.332 10 10 GGCEHM COc1cc(CNCc2cccc(Br)c2[O-])cc2c1OCCO2 ZINC000278410678 565556457 /nfs/dbraw/zinc/55/64/57/565556457.db2.gz PVQKHZFXQCKTFC-UHFFFAOYSA-N -1 3 380.238 3.224 10 10 GGCEHM CC1(CNCc2cc(Br)cc(Br)c2[O-])OCCCO1 ZINC000190839103 565563330 /nfs/dbraw/zinc/56/33/30/565563330.db2.gz ODGMANAYXVTSRB-UHFFFAOYSA-N -1 3 395.091 3.160 10 10 GGCEHM Cn1ncc(Br)c1CN(Cc1ccccc1[O-])C[C@@H]1CCCO1 ZINC000279424977 565612160 /nfs/dbraw/zinc/61/21/60/565612160.db2.gz GFPNUECDRBFRQA-AWEZNQCLSA-N -1 3 380.286 3.069 10 10 GGCEHM Cn1ncc(Br)c1CN(Cc1ccccc1[O-])C[C@H]1CCCO1 ZINC000279424979 565612191 /nfs/dbraw/zinc/61/21/91/565612191.db2.gz GFPNUECDRBFRQA-CQSZACIVSA-N -1 3 380.286 3.069 10 10 GGCEHM CCn1cc([C@H]2CN(Cc3cc(Br)cc(C)c3[O-])CCO2)cn1 ZINC000191700187 565622926 /nfs/dbraw/zinc/62/29/26/565622926.db2.gz YZERLJYSWIIZLY-MRXNPFEDSA-N -1 3 380.286 3.253 10 10 GGCEHM C[C@](CO)(NCc1cc([N+](=O)[O-])ccc1[O-])c1ccc(Br)cc1 ZINC000285401611 565905499 /nfs/dbraw/zinc/90/54/99/565905499.db2.gz IJKLIRWUQNTCCH-MRXNPFEDSA-N -1 3 381.226 3.060 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)N[C@@H]1C[C@H]2OCCC[C@@H]12 ZINC000249243673 566099352 /nfs/dbraw/zinc/09/93/52/566099352.db2.gz WZZOXHKUBRVIBB-SQWLQELKSA-N -1 3 383.286 3.254 10 10 GGCEHM COCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cc(Br)ccc1[O-] ZINC000181017353 566106252 /nfs/dbraw/zinc/10/62/52/566106252.db2.gz TXZPCKNAQARJIV-GWCFXTLKSA-N -1 3 381.274 3.078 10 10 GGCEHM COC(=O)C=c1[n-]n(-c2ccccc2Cl)c(=O)c1=C(C)NCc1ccccn1 ZINC000102405148 570288874 /nfs/dbraw/zinc/28/88/74/570288874.db2.gz VXKABQWDAVPRNP-CPNJWEJPSA-N -1 3 398.850 3.065 10 10 GGCEHM CCN(CC)c1ccc([C@@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)cc1 ZINC000031792528 570506242 /nfs/dbraw/zinc/50/62/42/570506242.db2.gz WJLSUMKZPXUAKY-QFIPXVFZSA-N -1 3 384.476 3.389 10 10 GGCEHM Cc1nc([N+](=O)[O-])c(N[C@@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)n1C ZINC000101101403 570813268 /nfs/dbraw/zinc/81/32/68/570813268.db2.gz SCZGIWFQAPKJPK-CQSZACIVSA-N -1 3 379.848 3.072 10 10 GGCEHM O=S(=O)(c1ccccc1)N1N=C(c2ccccc2[O-])C[C@@H]1c1cccnc1 ZINC000095946359 222362705 /nfs/dbraw/zinc/36/27/05/222362705.db2.gz XWXKSOUCNGDAFZ-LJQANCHMSA-N -1 3 379.441 3.327 10 10 GGCEHM Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-]Cc2ccc(N(C)C)cc2)c1 ZINC000095986249 222370100 /nfs/dbraw/zinc/37/01/00/222370100.db2.gz BPSCPXPAGBEMDH-UHFFFAOYSA-N -1 3 383.857 3.101 10 10 GGCEHM COc1cc(Br)cc(CN2CCC(Nc3cccnn3)CC2)c1[O-] ZINC000120281413 564312703 /nfs/dbraw/zinc/31/27/03/564312703.db2.gz SBJYZAQBDFSNBW-UHFFFAOYSA-N -1 3 393.285 3.030 10 10 GGCEHM COc1cc(Br)cc(CN2CCO[C@H](c3nccs3)C2)c1[O-] ZINC000092831326 564882507 /nfs/dbraw/zinc/88/25/07/564882507.db2.gz BEYVIOCJTRVADV-ZDUSSCGKSA-N -1 3 385.283 3.193 10 10 GGCEHM COc1cc(Br)cc(CN2CCO[C@@H](c3nccs3)C2)c1[O-] ZINC000092831327 564882820 /nfs/dbraw/zinc/88/28/20/564882820.db2.gz BEYVIOCJTRVADV-CYBMUJFWSA-N -1 3 385.283 3.193 10 10 GGCEHM COc1cc(Cl)cc(CN2CCCN(C(=O)c3cccs3)CC2)c1[O-] ZINC000184693627 565153026 /nfs/dbraw/zinc/15/30/26/565153026.db2.gz GPAVSKHIRGDJAR-UHFFFAOYSA-N -1 3 380.897 3.464 10 10 GGCEHM C[C@H](N[C@@H](CO)c1cccc(Br)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000273457894 565321654 /nfs/dbraw/zinc/32/16/54/565321654.db2.gz HIVMTBWCDNFIOV-BONVTDFDSA-N -1 3 381.226 3.447 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)Nc1cn(C)c(=O)cc1C ZINC000162596925 565322585 /nfs/dbraw/zinc/32/25/85/565322585.db2.gz APRGOUYQLSXRFE-UHFFFAOYSA-N -1 3 394.269 3.216 10 10 GGCEHM Cc1nn(C)c(C)c1[C@H]1COCCN1Cc1cc(Br)ccc1[O-] ZINC000375258268 565378459 /nfs/dbraw/zinc/37/84/59/565378459.db2.gz MGTCAQPPZDJWGN-OAHLLOKOSA-N -1 3 380.286 3.079 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)NCc1nccn1CC ZINC000298253057 565406137 /nfs/dbraw/zinc/40/61/37/565406137.db2.gz YVFAUUGAKVKAFP-UHFFFAOYSA-N -1 3 381.274 3.103 10 10 GGCEHM COc1cc(Br)cc(CN[C@@H](C)c2nnc3n2CCCCC3)c1[O-] ZINC000376496228 565439005 /nfs/dbraw/zinc/43/90/05/565439005.db2.gz VOMNWEGLWDDKJH-NSHDSACASA-N -1 3 395.301 3.332 10 10 GGCEHM [O-]c1ccc(Br)cc1CN1CCOC[C@@H]1C[C@H](O)c1ccco1 ZINC000180721318 566084320 /nfs/dbraw/zinc/08/43/20/566084320.db2.gz SFBIQTOAIQQBLB-HOCLYGCPSA-N -1 3 382.254 3.072 10 10 GGCEHM COCc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(Br)ccc1[O-] ZINC000181017312 566105387 /nfs/dbraw/zinc/10/53/87/566105387.db2.gz TXZPCKNAQARJIV-GXFFZTMASA-N -1 3 381.274 3.078 10 10 GGCEHM COCc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1cc(Br)ccc1[O-] ZINC000181017372 566106121 /nfs/dbraw/zinc/10/61/21/566106121.db2.gz TXZPCKNAQARJIV-MFKMUULPSA-N -1 3 381.274 3.078 10 10 GGCEHM COCc1nc2n(n1)CCC[C@H]2N[C@H](C)c1cc(Br)ccc1[O-] ZINC000181017332 566106235 /nfs/dbraw/zinc/10/62/35/566106235.db2.gz TXZPCKNAQARJIV-ZWNOBZJWSA-N -1 3 381.274 3.078 10 10 GGCEHM CN(C)c1ccc2c(c1)OCCN2C(=O)Cc1ccc(Br)cc1[O-] ZINC000477377160 567391613 /nfs/dbraw/zinc/39/16/13/567391613.db2.gz JMTCDFRVCCUOPW-UHFFFAOYSA-N -1 3 391.265 3.189 10 10 GGCEHM C[C@H](NC(=O)CCCc1ccc([O-])c(F)c1)c1ccc(N2CCN(C)CC2)cc1 ZINC000170604975 570862174 /nfs/dbraw/zinc/86/21/74/570862174.db2.gz GIHNCEYGWXNCES-KRWDZBQOSA-N -1 3 399.510 3.483 10 10 GGCEHM O=C([O-])c1c(O)c2ccccc2c(O)c1CN1CCN(c2ccccc2)CC1 ZINC000003375374 1398338480 /nfs/dbraw/zinc/33/84/80/1398338480.db2.gz ISSKPXBVACFMKC-UHFFFAOYSA-N -1 3 378.428 3.271 10 10 GGCEHM O=C1CN(Cc2ccc(Br)cc2)[C@H](c2cc(O)c([O-])c(Cl)c2)N1 ZINC000084398243 205394951 /nfs/dbraw/zinc/39/49/51/205394951.db2.gz RRUSVWGLYFONOM-MRXNPFEDSA-N -1 3 397.656 3.144 10 10 GGCEHM Cc1cccc(N2CCN(C3=NC(=O)/C(=C\c4ccccc4[O-])S3)CC2)c1 ZINC000005853783 136194958 /nfs/dbraw/zinc/19/49/58/136194958.db2.gz OKSDVSJFWRDIFF-XMHGGMMESA-N -1 3 379.485 3.493 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)c1nnn(C(C)C)c1C ZINC000293174876 565154981 /nfs/dbraw/zinc/15/49/81/565154981.db2.gz AFPVRKUOUPCDJX-UHFFFAOYSA-N -1 3 381.274 3.298 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)N[C@@H](C)Cc1cc(C)n[nH]1 ZINC000158371023 565167858 /nfs/dbraw/zinc/16/78/58/565167858.db2.gz UNJKJPSIGHZOKR-NSHDSACASA-N -1 3 395.301 3.349 10 10 GGCEHM CC[C@@H](N[C@@H]1CCCn2nc(COC)nc21)c1cc(Br)ccc1[O-] ZINC000185213880 565186756 /nfs/dbraw/zinc/18/67/56/565186756.db2.gz JWKRRNHJWDEHNY-ZIAGYGMSSA-N -1 3 395.301 3.468 10 10 GGCEHM CC[C@H](N[C@@H]1CCCn2nc(COC)nc21)c1cc(Br)ccc1[O-] ZINC000185213864 565187023 /nfs/dbraw/zinc/18/70/23/565187023.db2.gz JWKRRNHJWDEHNY-UONOGXRCSA-N -1 3 395.301 3.468 10 10 GGCEHM COCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cc(Br)cc(C)c1[O-] ZINC000187306310 565321444 /nfs/dbraw/zinc/32/14/44/565321444.db2.gz CEBWYLGTJSDSAJ-FZMZJTMJSA-N -1 3 395.301 3.387 10 10 GGCEHM COCc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1cc(Br)cc(C)c1[O-] ZINC000187306297 565321617 /nfs/dbraw/zinc/32/16/17/565321617.db2.gz CEBWYLGTJSDSAJ-RISCZKNCSA-N -1 3 395.301 3.387 10 10 GGCEHM C[C@@H](NCc1cccc(N2CCOCC2)n1)c1cc(Br)ccc1[O-] ZINC000274752545 565379018 /nfs/dbraw/zinc/37/90/18/565379018.db2.gz BFLCWPNSZYGRNT-CYBMUJFWSA-N -1 3 392.297 3.237 10 10 GGCEHM COc1cc(Br)cc(CN2CCn3c(C(C)C)nnc3[C@H]2C)c1[O-] ZINC000188451373 565402565 /nfs/dbraw/zinc/40/25/65/565402565.db2.gz ROSWAYGAROMYEH-LLVKDONJSA-N -1 3 395.301 3.455 10 10 GGCEHM COc1cc(Br)cc(CN2CC=C(c3ccnn3C)CC2)c1[O-] ZINC000377714978 565494119 /nfs/dbraw/zinc/49/41/19/565494119.db2.gz IYJCQHQXMVASHZ-UHFFFAOYSA-N -1 3 378.270 3.186 10 10 GGCEHM Cc1cc(N2CCC[C@@H](NCc3cc(Cl)cc(Cl)c3[O-])C2=O)n(C)n1 ZINC000173854638 565593411 /nfs/dbraw/zinc/59/34/11/565593411.db2.gz OCQSIPJHVGYBPR-CQSZACIVSA-N -1 3 383.279 3.026 10 10 GGCEHM Cc1noc([C@H](C)N2CCN(Cc3cc(Br)cc(C)c3[O-])CC2)n1 ZINC000180100738 566032940 /nfs/dbraw/zinc/03/29/40/566032940.db2.gz HJKZVSBKSSIODI-LBPRGKRZSA-N -1 3 395.301 3.033 10 10 GGCEHM [O-]c1ccc(Br)cc1CN1CCOC[C@@H]1C[C@@H](O)c1ccco1 ZINC000180721304 566083542 /nfs/dbraw/zinc/08/35/42/566083542.db2.gz SFBIQTOAIQQBLB-GOEBONIOSA-N -1 3 382.254 3.072 10 10 GGCEHM Cc1cc(C(=O)NCc2cc(Br)ccc2[O-])c(C)n1[C@H]1CCOC1 ZINC000529389057 567511696 /nfs/dbraw/zinc/51/16/96/567511696.db2.gz QIJGLHCSZIQBDX-HNNXBMFYSA-N -1 3 393.281 3.464 10 10 GGCEHM Cc1ccc(NC(=O)CN2CCN(Cc3c([O-])ccc4ccncc43)CC2)cc1 ZINC000021970710 570300515 /nfs/dbraw/zinc/30/05/15/570300515.db2.gz WGLZCOCDZUEFLT-UHFFFAOYSA-N -1 3 390.487 3.005 10 10 GGCEHM Cc1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)ccc1NS(C)(=O)=O ZINC000012544740 570844826 /nfs/dbraw/zinc/84/48/26/570844826.db2.gz RZQOBXVCJNZLNH-UHFFFAOYSA-N -1 3 390.486 3.321 10 10 GGCEHM O=S(=O)(c1cccs1)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000025719057 207305886 /nfs/dbraw/zinc/30/58/86/207305886.db2.gz GZHGVLPAASHJNN-UHFFFAOYSA-N -1 3 388.514 3.113 10 10 GGCEHM O=C1CN(Cc2ccc(Br)cc2)[C@@H](c2cc(O)c([O-])c(Cl)c2)N1 ZINC000084398242 208091850 /nfs/dbraw/zinc/09/18/50/208091850.db2.gz RRUSVWGLYFONOM-INIZCTEOSA-N -1 3 397.656 3.144 10 10 GGCEHM O=S(=O)(c1ccccc1)N1N=C(c2ccccc2[O-])C[C@H]1c1cccnc1 ZINC000095946358 208242912 /nfs/dbraw/zinc/24/29/12/208242912.db2.gz XWXKSOUCNGDAFZ-IBGZPJMESA-N -1 3 379.441 3.327 10 10 GGCEHM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(F)cc1 ZINC000101842500 208397507 /nfs/dbraw/zinc/39/75/07/208397507.db2.gz YGQZLKIEZNKRKA-DEDYPNTBSA-N -1 3 397.406 3.486 10 10 GGCEHM Cc1nc(C)n(C[C@H]2CCCN(Cc3cc(Br)ccc3[O-])C2)n1 ZINC000121909062 564392564 /nfs/dbraw/zinc/39/25/64/564392564.db2.gz XOLCXFPUDZWEEL-AWEZNQCLSA-N -1 3 379.302 3.275 10 10 GGCEHM O=C([N-]N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)c1cccnc1 ZINC000033306078 564413301 /nfs/dbraw/zinc/41/33/01/564413301.db2.gz JSQPWNVDEYPGIU-MDWZMJQESA-N -1 3 375.862 3.281 10 10 GGCEHM [O-]c1c(Cl)cc(Cl)cc1CNCc1cnc(N2CCOCC2)c(F)c1 ZINC000185072757 565176761 /nfs/dbraw/zinc/17/67/61/565176761.db2.gz AJTVHDFZBHPKHZ-UHFFFAOYSA-N -1 3 386.254 3.360 10 10 GGCEHM CC[C@@H](N[C@H]1CCCn2nc(COC)nc21)c1cc(Br)ccc1[O-] ZINC000185213912 565187284 /nfs/dbraw/zinc/18/72/84/565187284.db2.gz JWKRRNHJWDEHNY-KGLIPLIRSA-N -1 3 395.301 3.468 10 10 GGCEHM C[C@@H](N[C@@H](CO)c1cccc(Br)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000273457891 565321039 /nfs/dbraw/zinc/32/10/39/565321039.db2.gz HIVMTBWCDNFIOV-BMIGLBTASA-N -1 3 381.226 3.447 10 10 GGCEHM COC(=O)c1ccc([O-])c([C@@H](C)N[C@@H](CO)c2cccc(Br)c2)c1 ZINC000273447739 565321210 /nfs/dbraw/zinc/32/12/10/565321210.db2.gz FJPZSFYJXMNYFP-BZNIZROVSA-N -1 3 394.265 3.326 10 10 GGCEHM C[C@H](N[C@H](CO)c1cccc(Br)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000273457898 565321763 /nfs/dbraw/zinc/32/17/63/565321763.db2.gz HIVMTBWCDNFIOV-ZUZCIYMTSA-N -1 3 381.226 3.447 10 10 GGCEHM O=C(C1CCN(Cc2cc(Br)ccc2[O-])CC1)N1CCCCC1 ZINC000162632533 565323575 /nfs/dbraw/zinc/32/35/75/565323575.db2.gz QWURBZRLWIAOSV-UHFFFAOYSA-N -1 3 381.314 3.379 10 10 GGCEHM Cc1nn(C)c(C)c1[C@@H]1COCCN1Cc1cc(Br)ccc1[O-] ZINC000375258267 565378157 /nfs/dbraw/zinc/37/81/57/565378157.db2.gz MGTCAQPPZDJWGN-HNNXBMFYSA-N -1 3 380.286 3.079 10 10 GGCEHM C[C@H](NCc1cccc(N2CCOCC2)n1)c1cc(Br)ccc1[O-] ZINC000274752550 565379478 /nfs/dbraw/zinc/37/94/78/565379478.db2.gz BFLCWPNSZYGRNT-ZDUSSCGKSA-N -1 3 392.297 3.237 10 10 GGCEHM COc1cc(Br)cc(CN2CCn3c(C(C)C)nnc3[C@@H]2C)c1[O-] ZINC000188451399 565402389 /nfs/dbraw/zinc/40/23/89/565402389.db2.gz ROSWAYGAROMYEH-NSHDSACASA-N -1 3 395.301 3.455 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)Nc1nnc(OC)s1 ZINC000282976163 565805337 /nfs/dbraw/zinc/80/53/37/565805337.db2.gz ZIYLLAROYHWCKB-UHFFFAOYSA-N -1 3 387.259 3.069 10 10 GGCEHM C[C@@](CO)(NCc1cc([N+](=O)[O-])ccc1[O-])c1ccc(Br)cc1 ZINC000285401606 565905676 /nfs/dbraw/zinc/90/56/76/565905676.db2.gz IJKLIRWUQNTCCH-INIZCTEOSA-N -1 3 381.226 3.060 10 10 GGCEHM [O-]c1ccc(Br)cc1CN1CCOC[C@H]1C[C@H](O)c1ccco1 ZINC000180721283 566084682 /nfs/dbraw/zinc/08/46/82/566084682.db2.gz SFBIQTOAIQQBLB-ZBFHGGJFSA-N -1 3 382.254 3.072 10 10 GGCEHM O=C(NCc1cc(Br)ccc1[O-])c1cc(N2CCCC2)ccn1 ZINC000253417773 566117964 /nfs/dbraw/zinc/11/79/64/566117964.db2.gz GIPAGSARUJJWSE-UHFFFAOYSA-N -1 3 376.254 3.080 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)Cn1ccc(C(F)F)n1 ZINC000528834421 567461649 /nfs/dbraw/zinc/46/16/49/567461649.db2.gz VNVFTPHFOGOALR-UHFFFAOYSA-N -1 3 388.212 3.338 10 10 GGCEHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCC(C)C ZINC000103521884 570295597 /nfs/dbraw/zinc/29/55/97/570295597.db2.gz WBCNLYFIJKWQRW-SFQUDFHCSA-N -1 3 386.477 3.082 10 10 GGCEHM O=C(c1ccco1)N(C[C@@H]1CN(Cc2ccccc2[O-])CCO1)C1CCCC1 ZINC000034691991 570296399 /nfs/dbraw/zinc/29/63/99/570296399.db2.gz KMMHIYOMQWPDBA-IBGZPJMESA-N -1 3 384.476 3.271 10 10 GGCEHM CCOC(CSc1cc(O)c2c(c1[O-])C(=O)c1ccccc1C2=O)OCC ZINC000004908493 570361649 /nfs/dbraw/zinc/36/16/49/570361649.db2.gz KFHPRUOICQXNQR-UHFFFAOYSA-N -1 3 388.441 3.364 10 10 GGCEHM Cc1nc([N+](=O)[O-])c(N[C@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)n1C ZINC000101101404 570813073 /nfs/dbraw/zinc/81/30/73/570813073.db2.gz SCZGIWFQAPKJPK-AWEZNQCLSA-N -1 3 379.848 3.072 10 10 GGCEHM COc1cc(N(C)Cc2cc(=O)oc3c(C)c([O-])ccc23)cc(OC)c1OC ZINC000225414239 1433366867 /nfs/dbraw/zinc/36/68/67/1433366867.db2.gz FMEVFQFNHPCMSD-UHFFFAOYSA-N -1 3 385.416 3.469 10 10 GGCEHM O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000016922338 210198923 /nfs/dbraw/zinc/19/89/23/210198923.db2.gz DNEHESCKSZMXOI-QPEQYQDCSA-N -1 3 394.861 3.479 10 10 GGCEHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)N(C)C)cc1 ZINC000005098892 564212676 /nfs/dbraw/zinc/21/26/76/564212676.db2.gz DBPXMNQTLLXLIW-CQSZACIVSA-N -1 3 387.958 3.049 10 10 GGCEHM Cc1nc(C)n(C[C@@H]2CCCN(Cc3cc(Br)ccc3[O-])C2)n1 ZINC000121908902 564392162 /nfs/dbraw/zinc/39/21/62/564392162.db2.gz XOLCXFPUDZWEEL-CQSZACIVSA-N -1 3 379.302 3.275 10 10 GGCEHM COc1cc(Br)cc(CN2CCO[C@@H](c3cccc(O)c3)C2)c1[O-] ZINC000093457603 564886870 /nfs/dbraw/zinc/88/68/70/564886870.db2.gz FTRKKFCNETUCSS-QGZVFWFLSA-N -1 3 394.265 3.442 10 10 GGCEHM COCc1nc2n(n1)CCC[C@H]2N[C@H](C)c1ccc(Br)cc1[O-] ZINC000185775857 565220081 /nfs/dbraw/zinc/22/00/81/565220081.db2.gz FEIIRAILNRGXJE-ZWNOBZJWSA-N -1 3 381.274 3.078 10 10 GGCEHM COCc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1ccc(Br)cc1[O-] ZINC000185775834 565220762 /nfs/dbraw/zinc/22/07/62/565220762.db2.gz FEIIRAILNRGXJE-GXFFZTMASA-N -1 3 381.274 3.078 10 10 GGCEHM C[C@H](Nc1ccc(N2CCNC(=O)C2)cc1)c1ccc(Br)cc1[O-] ZINC000186262686 565250489 /nfs/dbraw/zinc/25/04/89/565250489.db2.gz DYGONXAUNIYUMW-LBPRGKRZSA-N -1 3 390.281 3.264 10 10 GGCEHM COC(=O)c1ccc([O-])c([C@@H](C)N[C@H](CO)c2cccc(Br)c2)c1 ZINC000273447737 565321220 /nfs/dbraw/zinc/32/12/20/565321220.db2.gz FJPZSFYJXMNYFP-BDJLRTHQSA-N -1 3 394.265 3.326 10 10 GGCEHM COC(=O)c1ccc([O-])c([C@H](C)N[C@H](CO)c2cccc(Br)c2)c1 ZINC000273447741 565321276 /nfs/dbraw/zinc/32/12/76/565321276.db2.gz FJPZSFYJXMNYFP-MEDUHNTESA-N -1 3 394.265 3.326 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)N[C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000188681557 565417201 /nfs/dbraw/zinc/41/72/01/565417201.db2.gz WZZOXHKUBRVIBB-FMKPAKJESA-N -1 3 383.286 3.254 10 10 GGCEHM [O-]c1ccc(Br)cc1CN1CCC(c2nnc3n2CCC3)CC1 ZINC000362624430 565981099 /nfs/dbraw/zinc/98/10/99/565981099.db2.gz WCKNBFWLYJRAPN-UHFFFAOYSA-N -1 3 377.286 3.072 10 10 GGCEHM Cc1noc([C@@H](C)N2CCN(Cc3cc(Br)cc(C)c3[O-])CC2)n1 ZINC000180100753 566032495 /nfs/dbraw/zinc/03/24/95/566032495.db2.gz HJKZVSBKSSIODI-GFCCVEGCSA-N -1 3 395.301 3.033 10 10 GGCEHM [O-]c1ccc(Br)cc1CN1CCOC[C@H]1C[C@@H](O)c1ccco1 ZINC000180721270 566083953 /nfs/dbraw/zinc/08/39/53/566083953.db2.gz SFBIQTOAIQQBLB-GDBMZVCRSA-N -1 3 382.254 3.072 10 10 GGCEHM CO[C@@H]1C[C@@H](c2nc(C)no2)N(Cc2cc(Br)cc(C)c2[O-])C1 ZINC000248806108 566090097 /nfs/dbraw/zinc/09/00/97/566090097.db2.gz BFMAYFRIKZHSPT-KGLIPLIRSA-N -1 3 382.258 3.117 10 10 GGCEHM O=C(Nc1nncs1)C1CCN(Cc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000367703061 566212276 /nfs/dbraw/zinc/21/22/76/566212276.db2.gz MUIWIIFXBVMGBW-UHFFFAOYSA-N -1 3 387.292 3.401 10 10 GGCEHM O=C(c1ccco1)N(C[C@H]1CN(Cc2ccccc2[O-])CCO1)C1CCCC1 ZINC000034691992 570296598 /nfs/dbraw/zinc/29/65/98/570296598.db2.gz KMMHIYOMQWPDBA-LJQANCHMSA-N -1 3 384.476 3.271 10 10 GGCEHM CCc1cc2c(C)cc(=O)oc2c(CN2CCN(Cc3ccncc3)CC2)c1[O-] ZINC000022921837 570335860 /nfs/dbraw/zinc/33/58/60/570335860.db2.gz VJYLCONKZIUKLL-UHFFFAOYSA-N -1 3 393.487 3.082 10 10 GGCEHM CCN(CC)c1ccc([C@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)cc1 ZINC000031792522 570506430 /nfs/dbraw/zinc/50/64/30/570506430.db2.gz WJLSUMKZPXUAKY-JOCHJYFZSA-N -1 3 384.476 3.389 10 10 GGCEHM Cc1nc2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2[nH]1 ZINC000101536409 570826480 /nfs/dbraw/zinc/82/64/80/570826480.db2.gz DTXDJKLZPQPXLV-NTEUORMPSA-N -1 3 395.806 3.104 10 10 GGCEHM O=C(C1CCCCC1)N1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000092539359 1410171466 /nfs/dbraw/zinc/17/14/66/1410171466.db2.gz POPHPCJWSQRMGO-UHFFFAOYSA-N -1 3 381.314 3.379 10 10 GGCEHM CC(C)c1cc(C(=O)N2Cc3ccc(N4CCOCC4)cc3C2)c([O-])cc1O ZINC000058581518 535359021 /nfs/dbraw/zinc/35/90/21/535359021.db2.gz LUCGOGCKXFESLJ-UHFFFAOYSA-N -1 3 382.460 3.214 10 10 GGCEHM Cc1cc(-c2csc(S(=O)(=O)[N-]Cc3ccc(N(C)C)cc3)c2)on1 ZINC000033290270 564413143 /nfs/dbraw/zinc/41/31/43/564413143.db2.gz HWQNTJGBFZNPTQ-UHFFFAOYSA-N -1 3 377.491 3.256 10 10 GGCEHM CCC1=NN2C(=NC(=O)/C(=C\c3cc(Br)ccc3[O-])C2=N)S1 ZINC000096551526 564902176 /nfs/dbraw/zinc/90/21/76/564902176.db2.gz RPYFVQGSITXYCC-NJCCHOHYSA-N -1 3 379.239 3.184 10 10 GGCEHM C[C@@H](NCc1cc(Cl)c(F)cc1[O-])c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000293504617 565171431 /nfs/dbraw/zinc/17/14/31/565171431.db2.gz ADQVOWDOQJGCPM-LLVKDONJSA-N -1 3 386.876 3.286 10 10 GGCEHM CCN(Cc1cc(Br)ccc1[O-])C(=O)N[C@@H]1C[C@H]2OCCC[C@H]12 ZINC000188681510 565417034 /nfs/dbraw/zinc/41/70/34/565417034.db2.gz WZZOXHKUBRVIBB-IIAWOOMASA-N -1 3 383.286 3.254 10 10 GGCEHM [O-]c1cc2c(cc1CN1CCc3ccc(F)c(Br)c3C1)[C@H](O)CO2 ZINC000527614864 567349606 /nfs/dbraw/zinc/34/96/06/567349606.db2.gz DTGQOHOOMRGTGS-MRXNPFEDSA-N -1 3 394.240 3.278 10 10 GGCEHM Cc1cc(C(=O)NCc2cc(Br)ccc2[O-])c(C)n1[C@@H]1CCOC1 ZINC000529389058 567511246 /nfs/dbraw/zinc/51/12/46/567511246.db2.gz QIJGLHCSZIQBDX-OAHLLOKOSA-N -1 3 393.281 3.464 10 10 GGCEHM C[C@@H](NC(=O)CCCc1ccc([O-])c(F)c1)c1ccc(N2CCN(C)CC2)cc1 ZINC000170604976 570862338 /nfs/dbraw/zinc/86/23/38/570862338.db2.gz GIHNCEYGWXNCES-QGZVFWFLSA-N -1 3 399.510 3.483 10 10 GGCEHM CCOC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=Cc1cccc(OC)c1OC ZINC000027520832 1400050219 /nfs/dbraw/zinc/05/02/19/1400050219.db2.gz MBGRCESQTJOQAH-LGMDPLHJSA-N -1 3 394.427 3.443 10 10 GGCEHM COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(F)c2)cc1Br ZINC000070330255 1409745767 /nfs/dbraw/zinc/74/57/67/1409745767.db2.gz ZFYJANZGMHZRMH-UHFFFAOYSA-N -1 3 376.203 3.103 10 10 GGCEHM