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([O-])CN1C(=O)/C(=C\c2ccc(N3CCCCCC3)cc2)SC1=S ZINC000007166824 203794796 /nfs/dbraw/zinc/79/47/96/203794796.db2.gz MSUJNKAWICLLCP-RVDMUPIBSA-N -1 0 376.503 3.353 10 10 GGCERM CCOc1cc([C@H](NC(C)=O)c2cc([N+](=O)[O-])c3cccnc3c2[O-])ccc1O ZINC000004844951 204081821 /nfs/dbraw/zinc/08/18/21/204081821.db2.gz ZBCBTOXJQZNGHF-SFHVURJKSA-N -1 0 397.387 3.178 10 10 GGCERM CCOc1ccc(-n2cccc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000004909435 204089723 /nfs/dbraw/zinc/08/97/23/204089723.db2.gz HUQAJPIDSVJQSM-GDNBJRDFSA-N -1 0 388.470 3.162 10 10 GGCERM O=C([O-])CN1C(=O)/C(=C/c2cccn2-c2cccc(Cl)c2)SC1=S ZINC000004909430 204089902 /nfs/dbraw/zinc/08/99/02/204089902.db2.gz XQKFJWJJJFBSCE-JYRVWZFOSA-N -1 0 378.862 3.417 10 10 GGCERM CCCOc1ccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1OC ZINC000005714205 204148769 /nfs/dbraw/zinc/14/87/69/204148769.db2.gz KOCFQIDLRSMZJR-UVTDQMKNSA-N -1 0 381.475 3.160 10 10 GGCERM Cc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1C ZINC000006507425 204180953 /nfs/dbraw/zinc/18/09/53/204180953.db2.gz YDPMOZPLYCCSIS-SNVBAGLBSA-N -1 0 378.519 3.389 10 10 GGCERM CN1C(=O)/C(=C/c2ccc(C(=O)Nc3cccc(C(=O)[O-])c3)cc2)SC1=S ZINC000008375439 204273930 /nfs/dbraw/zinc/27/39/30/204273930.db2.gz SYMSGJXJKYIPJD-DHDCSXOGSA-N -1 0 398.465 3.468 10 10 GGCERM O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S ZINC000016930073 204601757 /nfs/dbraw/zinc/60/17/57/204601757.db2.gz VLCRZRLOWXCGKH-MZLJFPOFSA-N -1 0 387.438 3.125 10 10 GGCERM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc([N+](=O)[O-])ccc2N(C)C)C1=O ZINC000017085435 204608306 /nfs/dbraw/zinc/60/83/06/204608306.db2.gz OUKLGORQDQZRLF-PTNGSMBKSA-N -1 0 394.387 3.476 10 10 GGCERM CN(C)c1ccc(CNc2nc(OCC(=O)[O-])cc(-c3ccccc3)n2)cc1 ZINC000073706262 205030658 /nfs/dbraw/zinc/03/06/58/205030658.db2.gz ZJMBMPFJHIAADO-UHFFFAOYSA-N -1 0 378.432 3.285 10 10 GGCERM COc1ccc(-n2c(C)c(CC(=O)[O-])cc2-c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000045384684 205095537 /nfs/dbraw/zinc/09/55/37/205095537.db2.gz GKKGNVILYJJBKM-UHFFFAOYSA-N -1 0 399.468 3.492 10 10 GGCERM O=c1c(-c2ccc3c(c2)OCCO3)coc2c1ccc([O-])c2CN1CCCOC1 ZINC000094993430 205436925 /nfs/dbraw/zinc/43/69/25/205436925.db2.gz NSIWFISWTBYXDH-UHFFFAOYSA-N -1 0 395.411 3.117 10 10 GGCERM CCN1c2ccccc2S/C1=C/C=C1\SC(=S)N(CC(=O)[O-])C1=O ZINC000100119929 205604656 /nfs/dbraw/zinc/60/46/56/205604656.db2.gz NVXMOCINNAPHSD-HAKHBUOSSA-N -1 0 378.500 3.289 10 10 GGCERM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OC(C)=O ZINC000013914934 205892334 /nfs/dbraw/zinc/89/23/34/205892334.db2.gz CVBSKEXTHKCKRC-YVLHZVERSA-N -1 0 394.383 3.125 10 10 GGCERM COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)c1OC ZINC000059399113 136155648 /nfs/dbraw/zinc/15/56/48/136155648.db2.gz WRWDHQCGQAVXQM-BENRWUELSA-N -1 0 386.791 3.024 10 10 GGCERM COc1ccc(N2CCN(c3ccc(NC(=O)C(C)C)c(C(=O)[O-])c3)CC2)cc1 ZINC000064589699 136157090 /nfs/dbraw/zinc/15/70/90/136157090.db2.gz JPIUPAVDQAMZKV-UHFFFAOYSA-N -1 0 397.475 3.315 10 10 GGCERM O=S(=O)([N-]c1cccc(C2CCOCC2)c1)c1cccc2nsnc21 ZINC000629326831 566644038 /nfs/dbraw/zinc/64/40/38/566644038.db2.gz LTEHUPTUHUGGOL-UHFFFAOYSA-N -1 0 375.475 3.386 10 10 GGCERM O=C([O-])c1ccccc1NC(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000001212805 570804112 /nfs/dbraw/zinc/80/41/12/570804112.db2.gz MFEGKDRYKXGWAY-XNTDXEJSSA-N -1 0 398.465 3.225 10 10 GGCERM O=S(=O)([N-]c1cccc(N2CCOCC2)c1)c1cnc(Cl)c(Cl)c1 ZINC000062138912 1408214238 /nfs/dbraw/zinc/21/42/38/1408214238.db2.gz QNVDKXXRUYKKOR-UHFFFAOYSA-N -1 0 388.276 3.026 10 10 GGCERM Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccc(OCc3nn[n-]n3)cc2)cc1 ZINC001136819475 1446315523 /nfs/dbraw/zinc/31/55/23/1446315523.db2.gz NYGVQFGLBHOBJM-UHFFFAOYSA-N -1 0 388.431 3.439 10 10 GGCERM Cc1cc(C(=O)N[C@]2(C(=O)[O-])CCSC2)c(C)n1-c1cccc(Cl)c1 ZINC000262214201 939062482 /nfs/dbraw/zinc/06/24/82/939062482.db2.gz SLSRWOPZHMVRAL-GOSISDBHSA-N -1 0 378.881 3.438 10 10 GGCERM CCCCCC(=O)c1c([O-])cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=O ZINC000005437144 206261881 /nfs/dbraw/zinc/26/18/81/206261881.db2.gz MLTVHORGISIISB-UHFFFAOYSA-N -1 0 384.384 3.350 10 10 GGCERM CCN1c2ccccc2S/C1=C\C=C1\SC(=S)N(CC(=O)[O-])C1=O ZINC000005139730 206293277 /nfs/dbraw/zinc/29/32/77/206293277.db2.gz NVXMOCINNAPHSD-GUFPOKFQSA-N -1 0 378.500 3.289 10 10 GGCERM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1O ZINC000000647673 206311841 /nfs/dbraw/zinc/31/18/41/206311841.db2.gz JMWOZTMZDJYKCC-LFYBBSHMSA-N -1 0 393.226 3.477 10 10 GGCERM O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000001145550 206359537 /nfs/dbraw/zinc/35/95/37/206359537.db2.gz KCOLSQLMVHKMPL-GZTJUZNOSA-N -1 0 393.330 3.455 10 10 GGCERM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000101456903 208394009 /nfs/dbraw/zinc/39/40/09/208394009.db2.gz NBPGYRSGZIZIQM-UCMDFWOYSA-N -1 0 399.863 3.485 10 10 GGCERM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000101456906 208394085 /nfs/dbraw/zinc/39/40/85/208394085.db2.gz NBPGYRSGZIZIQM-SKAIHHOBSA-N -1 0 399.863 3.485 10 10 GGCERM COC(=O)C1=C(C)N(c2ccccc2F)C(=O)/C1=C/c1ccc(C(=O)[O-])cc1 ZINC000005825889 208672562 /nfs/dbraw/zinc/67/25/62/208672562.db2.gz WXAWKEYJOVYWIO-RVDMUPIBSA-N -1 0 381.359 3.401 10 10 GGCERM COC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(N3CCCC3)cc1)c2=O ZINC000073660853 522186995 /nfs/dbraw/zinc/18/69/95/522186995.db2.gz TXEINMQYOVHELS-UHFFFAOYSA-N -1 0 395.484 3.120 10 10 GGCERM CCN1C(=O)/C(=C/C=C2\Sc3ccccc3N2CC(=O)[O-])SC1=S ZINC000002818375 564190700 /nfs/dbraw/zinc/19/07/00/564190700.db2.gz NLOIFXKNOLUCMT-AJDRMPRJSA-N -1 0 378.500 3.289 10 10 GGCERM CCOc1ccc(OCC)c([N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000003620141 564200097 /nfs/dbraw/zinc/20/00/97/564200097.db2.gz HUMYIABIQUEZGF-UHFFFAOYSA-N -1 0 379.463 3.290 10 10 GGCERM CCn1nccc1S(=O)(=O)[N-]c1nc(-c2cc(C)ccc2OC)cs1 ZINC000274551156 565373764 /nfs/dbraw/zinc/37/37/64/565373764.db2.gz WMYBXLIDRFBGAQ-UHFFFAOYSA-N -1 0 378.479 3.144 10 10 GGCERM CCN(Cc1cc(Br)ccc1O)C(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000249243670 566099572 /nfs/dbraw/zinc/09/95/72/566099572.db2.gz WZZOXHKUBRVIBB-LZWOXQAQSA-N -1 0 383.286 3.254 10 10 GGCERM O=S(=O)([N-]c1cc(Cl)ccc1-n1cccn1)c1cccc2nsnc21 ZINC000614841628 567142960 /nfs/dbraw/zinc/14/29/60/567142960.db2.gz NOIMJRFWLYKBMJ-UHFFFAOYSA-N -1 0 391.865 3.331 10 10 GGCERM COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)o2)c1 ZINC000000666624 570287970 /nfs/dbraw/zinc/28/79/70/570287970.db2.gz MKSPFNHAZWNGBZ-QGOAFFKASA-N -1 0 388.379 3.195 10 10 GGCERM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000004456511 570375731 /nfs/dbraw/zinc/37/57/31/570375731.db2.gz AGPCGWWIACCADW-GDNBJRDFSA-N -1 0 390.317 3.380 10 10 GGCERM O=C([O-])c1ccc(N2C(=O)/C(=C\c3nc4ccccc4[nH]3)SC2=S)cc1O ZINC000027230481 570971174 /nfs/dbraw/zinc/97/11/74/570971174.db2.gz YJJCZYLGJBPQSH-RIYZIHGNSA-N -1 0 397.437 3.373 10 10 GGCERM CCOc1cc2c(cc1/C=C1\SC(=S)N(CCC(=O)[O-])C1=O)O[C@H](C)C2 ZINC000006510214 1398555854 /nfs/dbraw/zinc/55/58/54/1398555854.db2.gz ZWHDJZMJEJCPFS-XBDQXEDDSA-N -1 0 393.486 3.085 10 10 GGCERM Cc1nc2c(C(=O)N(C)Cc3ccco3)c[n-]n2c(=O)c1Cc1ccccc1F ZINC000008575452 1398841198 /nfs/dbraw/zinc/84/11/98/1398841198.db2.gz SLLZTCPXLXOKEW-UHFFFAOYSA-N -1 0 394.406 3.338 10 10 GGCERM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(O)c(F)c1 ZINC000070330248 1409745669 /nfs/dbraw/zinc/74/56/69/1409745669.db2.gz JEDOLGDVCNXXOJ-UHFFFAOYSA-N -1 0 376.203 3.103 10 10 GGCERM O=C(c1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CC(=O)N2 ZINC000192628469 1432868173 /nfs/dbraw/zinc/86/81/73/1432868173.db2.gz MZIJPSLIEKDSER-UHFFFAOYSA-N -1 0 392.436 3.213 10 10 GGCERM COc1ccc(C=C2SC(Nc3cccc(C(=O)[O-])c3)=NC2=O)c(OC)c1 ZINC000016936321 210198590 /nfs/dbraw/zinc/19/85/90/210198590.db2.gz JIRNLHZKPHYIHH-SXGWCWSVSA-N -1 0 384.413 3.484 10 10 GGCERM O=C([O-])COc1cccc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)c1 ZINC000002834893 209390590 /nfs/dbraw/zinc/39/05/90/209390590.db2.gz YMNZWZQBMDNFJV-RIYZIHGNSA-N -1 0 375.427 3.144 10 10 GGCERM CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(OCC)c1 ZINC000001195413 209312923 /nfs/dbraw/zinc/31/29/23/209312923.db2.gz YCFFIJSVLVBKCB-PDGQHHTCSA-N -1 0 394.427 3.459 10 10 GGCERM O=S(=O)([N-]c1ccc(OC(F)(F)F)cc1)c1cccc2nsnc21 ZINC000001038754 209291603 /nfs/dbraw/zinc/29/16/03/209291603.db2.gz UHDXDSKCVVKIFQ-UHFFFAOYSA-N -1 0 375.353 3.391 10 10 GGCERM CN1C(=O)/C(=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c2ccccc21 ZINC000033326785 209243388 /nfs/dbraw/zinc/24/33/88/209243388.db2.gz FHKMURRRZLRQLF-CCEZHUSRSA-N -1 0 396.449 3.137 10 10 GGCERM Cc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1C ZINC000006507428 564224592 /nfs/dbraw/zinc/22/45/92/564224592.db2.gz YDPMOZPLYCCSIS-JTQLQIEISA-N -1 0 378.519 3.389 10 10 GGCERM C[C@@H]1CCc2c(sc([N-]S(=O)(=O)c3cccc(Cl)c3)c2C(N)=O)C1 ZINC000007409942 564237256 /nfs/dbraw/zinc/23/72/56/564237256.db2.gz NTLYEDUPXYBEOP-SECBINFHSA-N -1 0 384.910 3.426 10 10 GGCERM NC(=O)c1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000057680148 564671481 /nfs/dbraw/zinc/67/14/81/564671481.db2.gz INBARPLOSUWTFN-UHFFFAOYSA-N -1 0 393.877 3.363 10 10 GGCERM CCN(Cc1cc(Br)ccc1O)C(=O)N[C@@H]1C[C@H]2OCCC[C@@H]12 ZINC000249243673 566099342 /nfs/dbraw/zinc/09/93/42/566099342.db2.gz WZZOXHKUBRVIBB-SQWLQELKSA-N -1 0 383.286 3.254 10 10 GGCERM O=C([O-])CCCCCN1C(=O)/C(=C\c2cnn3ccccc23)SC1=S ZINC000264360224 566213250 /nfs/dbraw/zinc/21/32/50/566213250.db2.gz IDIGIMXGTXUMDW-GXDHUFHOSA-N -1 0 375.475 3.181 10 10 GGCERM O=S(=O)([N-]c1ccc(OC(F)(F)F)cc1O)c1cccc2nsnc21 ZINC000527198702 567320359 /nfs/dbraw/zinc/32/03/59/567320359.db2.gz HIALTOFEBHFFJV-UHFFFAOYSA-N -1 0 391.352 3.096 10 10 GGCERM O=C(OCc1cc(=O)oc2cc(O)c(O)cc12)c1cc2ccccc2cc1O ZINC000007989695 570348612 /nfs/dbraw/zinc/34/86/12/570348612.db2.gz VEYCGWVCKCRDHZ-UHFFFAOYSA-N -1 0 378.336 3.420 10 10 GGCERM CCOc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1 ZINC000006471260 570443334 /nfs/dbraw/zinc/44/33/34/570443334.db2.gz VJJSWIVEDNFMNK-LLVKDONJSA-N -1 0 394.518 3.171 10 10 GGCERM CCCOC(=O)c1ccc(S(=O)(=O)Nc2c3nonc3ccc2Cl)cc1 ZINC000225693878 570604061 /nfs/dbraw/zinc/60/40/61/570604061.db2.gz PGYCKOAQHLWVFY-UHFFFAOYSA-N -1 0 395.824 3.244 10 10 GGCERM CCOc1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000101350749 570821080 /nfs/dbraw/zinc/82/10/80/570821080.db2.gz BHNSKPOUHQJDTG-LFIBNONCSA-N -1 0 385.807 3.318 10 10 GGCERM CN(C)c1cccc([N-]S(=O)(=O)c2cc(Br)cnc2Cl)c1 ZINC000161165283 1424663661 /nfs/dbraw/zinc/66/36/61/1424663661.db2.gz XKUZCEKYAPQVJU-UHFFFAOYSA-N -1 0 390.690 3.364 10 10 GGCERM Cc1cc(C(=O)NC2(c3nn[n-]n3)CCCC2)c(C)n1-c1cccc(Cl)c1 ZINC000735821667 1428020557 /nfs/dbraw/zinc/02/05/57/1428020557.db2.gz SRMCYVHDRUFSOQ-UHFFFAOYSA-N -1 0 384.871 3.460 10 10 GGCERM C[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1nn(-c2ccc(Cl)cc2)cc1[O-] ZINC000194470382 1433183491 /nfs/dbraw/zinc/18/34/91/1433183491.db2.gz HHXXCTXNIJFUGY-LLVKDONJSA-N -1 0 387.823 3.004 10 10 GGCERM Cc1cc(C(=O)N[C@]2(C(=O)[O-])CCSC2)c(C)n1-c1ccc(Cl)cc1 ZINC000262216882 939062312 /nfs/dbraw/zinc/06/23/12/939062312.db2.gz SSEMGXLYHVIOCL-GOSISDBHSA-N -1 0 378.881 3.438 10 10 GGCERM Cc1cc(C(=O)N[C@@]2(C(=O)[O-])CCSC2)c(C)n1-c1cccc(Cl)c1 ZINC000262214202 939062501 /nfs/dbraw/zinc/06/25/01/939062501.db2.gz SLSRWOPZHMVRAL-SFHVURJKSA-N -1 0 378.881 3.438 10 10 GGCERM CN(c1ccc(CNC(=O)N[C@@]2(C(=O)[O-])CCSC2)cc1)C1CCCCC1 ZINC000797715004 939175643 /nfs/dbraw/zinc/17/56/43/939175643.db2.gz IOGKTYLJXVLYMK-FQEVSTJZSA-N -1 0 391.537 3.215 10 10 GGCERM Cc1cccc(N2[N-]C(=O)/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000001129182 212221179 /nfs/dbraw/zinc/22/11/79/212221179.db2.gz UORUJYYJVSEXMB-CPNJWEJPSA-N -1 0 388.383 3.155 10 10 GGCERM O=C([O-])c1ccc(N2C(=O)/C(=C3\C(=O)Nc4ccccc43)SC2=S)cc1 ZINC000034138104 212110864 /nfs/dbraw/zinc/11/08/64/212110864.db2.gz KJSPLWPBLSZNDF-BUHFOSPRSA-N -1 0 382.422 3.113 10 10 GGCERM O=C(CCc1ncc(-c2ccc(F)cc2)o1)NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000014403998 221310086 /nfs/dbraw/zinc/31/00/86/221310086.db2.gz BAUAVYHYUSVASZ-UHFFFAOYSA-N -1 0 385.351 3.344 10 10 GGCERM O=C([O-])[C@@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S ZINC000016930070 221373123 /nfs/dbraw/zinc/37/31/23/221373123.db2.gz VLCRZRLOWXCGKH-KQGZCTBQSA-N -1 0 387.438 3.125 10 10 GGCERM CC(C)(C)C(=O)Nc1cccc([N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000019079358 221395226 /nfs/dbraw/zinc/39/52/26/221395226.db2.gz PYMHDUPUXOJJTC-UHFFFAOYSA-N -1 0 390.490 3.477 10 10 GGCERM CC(C)CSC1=NSC2=NC(=O)/C(=C\c3ccc(C(=O)[O-])cc3)C(=N)N12 ZINC000020114779 221473145 /nfs/dbraw/zinc/47/31/45/221473145.db2.gz BWRBKCRFGILICY-NOOFILGISA-N -1 0 388.474 3.351 10 10 GGCERM O=c1oc2c(ccc([O-])c2CN2CCCOC2)cc1-c1ccc2c(c1)OCO2 ZINC000094993444 222329069 /nfs/dbraw/zinc/32/90/69/222329069.db2.gz SSEBCDGGRQCGKN-UHFFFAOYSA-N -1 0 381.384 3.074 10 10 GGCERM COc1ccc(-c2cc3ccc([O-])c(CN4CCCOC4)c3oc2=O)cc1OC ZINC000094993440 222329123 /nfs/dbraw/zinc/32/91/23/222329123.db2.gz NMWBHVPZSIOPFJ-UHFFFAOYSA-N -1 0 397.427 3.363 10 10 GGCERM O=C([O-])COc1nc(Nc2ccccc2C(=O)c2ccccc2)nc2c1CCC2 ZINC000073700845 222270562 /nfs/dbraw/zinc/27/05/62/222270562.db2.gz WEWAWGYTTYLUCF-UHFFFAOYSA-N -1 0 389.411 3.403 10 10 GGCERM O=C([O-])c1cc(Br)ccc1NC=C1N=C(c2ccccc2)OC1=O ZINC000004507956 564204330 /nfs/dbraw/zinc/20/43/30/564204330.db2.gz JSWURTYKXRWILM-ZROIWOOFSA-N -1 0 387.189 3.404 10 10 GGCERM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(O)c(OCC)c2)SC1=S ZINC000005854692 564219587 /nfs/dbraw/zinc/21/95/87/564219587.db2.gz HQFQSRQBXRJPMS-ZECSTPGPSA-N -1 0 381.475 3.245 10 10 GGCERM C[C@@H]1CCc2c(sc([N-]S(=O)(=O)c3ccccc3Cl)c2C(N)=O)C1 ZINC000007409969 564236971 /nfs/dbraw/zinc/23/69/71/564236971.db2.gz MAPUGXDKZGUEDT-SECBINFHSA-N -1 0 384.910 3.426 10 10 GGCERM C[C@H]1CCc2c(sc([N-]S(=O)(=O)c3cccc(Cl)c3)c2C(N)=O)C1 ZINC000007409943 564237214 /nfs/dbraw/zinc/23/72/14/564237214.db2.gz NTLYEDUPXYBEOP-VIFPVBQESA-N -1 0 384.910 3.426 10 10 GGCERM O=S(=O)([N-]c1ccccc1OC(F)(F)F)c1cccc2nsnc21 ZINC000019097376 564302484 /nfs/dbraw/zinc/30/24/84/564302484.db2.gz HJGVTHUPYKMZGC-UHFFFAOYSA-N -1 0 375.353 3.391 10 10 GGCERM CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c(OCC)c1 ZINC000027570600 564354896 /nfs/dbraw/zinc/35/48/96/564354896.db2.gz LVOIDXTYHMAQQQ-ZROIWOOFSA-N -1 0 381.475 3.160 10 10 GGCERM O=S(=O)([N-]c1cccc(OCC(F)(F)F)c1)c1cccc2nsnc21 ZINC000032600147 564403773 /nfs/dbraw/zinc/40/37/73/564403773.db2.gz AFAVVAHXOBONPX-UHFFFAOYSA-N -1 0 389.380 3.433 10 10 GGCERM CCOC(=O)c1cc([N-]S(=O)(=O)c2cccc3nsnc32)ccc1Cl ZINC000603988006 566548077 /nfs/dbraw/zinc/54/80/77/566548077.db2.gz VXDBANCGPXDUFS-UHFFFAOYSA-N -1 0 397.865 3.322 10 10 GGCERM COc1ccc(N(CC2=Nc3ccccc3S(=O)(=O)[N-]2)[C@H](C)C2CC2)cc1 ZINC000109773948 570526662 /nfs/dbraw/zinc/52/66/62/570526662.db2.gz AXTVSNCCMYVYEV-CQSZACIVSA-N -1 0 385.489 3.322 10 10 GGCERM COc1cc(Cl)cc(/C=C2\C(=O)[N-]N(c3ccc(F)c(Cl)c3)C2=O)c1O ZINC000000995439 570744248 /nfs/dbraw/zinc/74/42/48/570744248.db2.gz GWJIIYQQCOQSJU-VZUCSPMQSA-N -1 0 397.189 3.308 10 10 GGCERM CC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000101350856 570821030 /nfs/dbraw/zinc/82/10/30/570821030.db2.gz UZLIZJHRUJVCPZ-MHWRWJLKSA-N -1 0 383.791 3.121 10 10 GGCERM Cc1cc2n(c1C(=O)[N-]S(=O)(=O)c1ccc(C)cc1)CCn1c(C)ccc1-2 ZINC000089639044 570907716 /nfs/dbraw/zinc/90/77/16/570907716.db2.gz IAOPBUOUPDGHSS-UHFFFAOYSA-N -1 0 383.473 3.014 10 10 GGCERM COc1ccc(OC)c(C=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)c1 ZINC000033287015 570954591 /nfs/dbraw/zinc/95/45/91/570954591.db2.gz VPGKTZLIQGJFAW-SDNWHVSQSA-N -1 0 382.372 3.219 10 10 GGCERM Cc1cc(C(=O)N2CCC[C@H](c3nn[n-]n3)C2)c(C)n1-c1cc(C)cc(C)c1 ZINC000765107947 1425394866 /nfs/dbraw/zinc/39/48/66/1425394866.db2.gz AHHJSTJEVFSXLD-KRWDZBQOSA-N -1 0 378.480 3.244 10 10 GGCERM CN(c1ccc(CNC(=O)N[C@]2(C(=O)[O-])CCSC2)cc1)C1CCCCC1 ZINC000797715006 939175656 /nfs/dbraw/zinc/17/56/56/939175656.db2.gz IOGKTYLJXVLYMK-HXUWFJFHSA-N -1 0 391.537 3.215 10 10 GGCERM O=C([O-])c1ccccc1NC=C1N=C(c2ccccc2Br)OC1=O ZINC000002947384 203975985 /nfs/dbraw/zinc/97/59/85/203975985.db2.gz WIMOLQJDIVKEDF-NTEUORMPSA-N -1 0 387.189 3.404 10 10 GGCERM CCOc1cc([C@@H](NC(C)=O)c2cc([N+](=O)[O-])c3cccnc3c2[O-])ccc1O ZINC000004844952 204081590 /nfs/dbraw/zinc/08/15/90/204081590.db2.gz ZBCBTOXJQZNGHF-GOSISDBHSA-N -1 0 397.387 3.178 10 10 GGCERM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c[nH]c4ccccc34)C2=O)cc1 ZINC000005125623 204113060 /nfs/dbraw/zinc/11/30/60/204113060.db2.gz REVCJKXWFYDMKV-GZTJUZNOSA-N -1 0 375.384 3.233 10 10 biogenic GGCERM COc1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)ccc1OC(C)C ZINC000006210091 204170932 /nfs/dbraw/zinc/17/09/32/204170932.db2.gz ITVMLILFZJXNBC-ZROIWOOFSA-N -1 0 381.475 3.158 10 10 GGCERM CCOc1cc2c(cc1/C=C1/SC(=S)N(CCC(=O)[O-])C1=O)O[C@@H](C)C2 ZINC000033502311 204965037 /nfs/dbraw/zinc/96/50/37/204965037.db2.gz ZWHDJZMJEJCPFS-CNOAHFENSA-N -1 0 393.486 3.085 10 10 GGCERM CCc1cc(OCC(=O)[O-])nc(Nc2ccccc2C(=O)c2ccccc2)n1 ZINC000073700821 205031365 /nfs/dbraw/zinc/03/13/65/205031365.db2.gz FAIDPHFQQQVOGJ-UHFFFAOYSA-N -1 0 377.400 3.477 10 10 GGCERM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccn2)cc1 ZINC000040406833 205064542 /nfs/dbraw/zinc/06/45/42/205064542.db2.gz UBJCFGLKFLNTNI-UHFFFAOYSA-N -1 0 395.440 3.072 10 10 GGCERM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccncc2)cc1 ZINC000045498434 205097349 /nfs/dbraw/zinc/09/73/49/205097349.db2.gz YFKVXAQSVOZHRX-UHFFFAOYSA-N -1 0 395.440 3.072 10 10 GGCERM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2cccnc2)cc1 ZINC000040980309 205136030 /nfs/dbraw/zinc/13/60/30/205136030.db2.gz SJXMTWOHEIRDFM-UHFFFAOYSA-N -1 0 395.440 3.072 10 10 GGCERM CCN1C(=O)/C(=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])SC1=S ZINC000033349969 206098833 /nfs/dbraw/zinc/09/88/33/206098833.db2.gz QKTMUWKTLNSLOT-WTKPLQERSA-N -1 0 389.252 3.284 10 10 GGCERM CCCC(=O)Nc1ccc(N2CCN(c3ccc(OC)cc3)CC2)cc1C(=O)[O-] ZINC000064589355 136157123 /nfs/dbraw/zinc/15/71/23/136157123.db2.gz HCNXAQWMOVXACB-UHFFFAOYSA-N -1 0 397.475 3.459 10 10 GGCERM CC(=O)n1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c2ccccc21 ZINC000000830922 518498582 /nfs/dbraw/zinc/49/85/82/518498582.db2.gz ZLZNXRSSXFQIBG-GZTJUZNOSA-N -1 0 387.395 3.276 10 10 GGCERM COc1cc2[n-]c(=S)n(Cc3ccc(N4CCCC4)cc3)c(=O)c2cc1OC ZINC000073659396 523067649 /nfs/dbraw/zinc/06/76/49/523067649.db2.gz HYNSIWLUJQFMIX-UHFFFAOYSA-N -1 0 397.500 3.351 10 10 GGCERM O=C1[N-]N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000000830948 564181515 /nfs/dbraw/zinc/18/15/15/564181515.db2.gz CEQPKVOXQXHKFE-WZUFQYTHSA-N -1 0 377.183 3.184 10 10 GGCERM O=C([O-])c1ccccc1NC=C1N=C(c2ccc(Br)cc2)OC1=O ZINC000001513793 564185763 /nfs/dbraw/zinc/18/57/63/564185763.db2.gz CYVQMKRIZLISAU-ZROIWOOFSA-N -1 0 387.189 3.404 10 10 GGCERM CCC(=O)Nc1cccc([N-]S(=O)(=O)c2cccc3nsnc32)c1C ZINC000019079577 564302213 /nfs/dbraw/zinc/30/22/13/564302213.db2.gz ILUHUTDKKQFIFM-UHFFFAOYSA-N -1 0 376.463 3.149 10 10 GGCERM O=C([O-])CCN1C(=O)/C(=C\c2cc(Br)cs2)SC1=S ZINC000021271710 564309713 /nfs/dbraw/zinc/30/97/13/564309713.db2.gz UAOLDSSTLMQDCT-XBXARRHUSA-N -1 0 378.294 3.187 10 10 GGCERM O=S(=O)([N-]c1ccc(F)cc1OCC1CC1)c1cccc2nsnc21 ZINC000524853041 567216196 /nfs/dbraw/zinc/21/61/96/567216196.db2.gz KGWRZLWYDYJCRI-UHFFFAOYSA-N -1 0 379.438 3.420 10 10 GGCERM COc1cc(OC)c(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(OC)c1 ZINC000020227913 570249012 /nfs/dbraw/zinc/24/90/12/570249012.db2.gz CJGHKJZVNPFTKF-PTNGSMBKSA-N -1 0 398.440 3.384 10 10 GGCERM CCOc1cc2c(cc1[N-]S(=O)(=O)c1cccc3nsnc31)O[C@@H](C)C2 ZINC000019098199 570791711 /nfs/dbraw/zinc/79/17/11/570791711.db2.gz QHZKIARBTGSGOE-JTQLQIEISA-N -1 0 391.474 3.214 10 10 GGCERM CCOc1cc2c(cc1[N-]S(=O)(=O)c1cccc3nsnc31)O[C@H](C)C2 ZINC000019098197 570791838 /nfs/dbraw/zinc/79/18/38/570791838.db2.gz QHZKIARBTGSGOE-SNVBAGLBSA-N -1 0 391.474 3.214 10 10 GGCERM COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(C(=O)[O-])cc1 ZINC000005824056 570794817 /nfs/dbraw/zinc/79/48/17/570794817.db2.gz SQBHNUUENMVFIU-GZTJUZNOSA-N -1 0 381.359 3.401 10 10 GGCERM COc1ccc([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O ZINC000033151425 570828587 /nfs/dbraw/zinc/82/85/87/570828587.db2.gz CGZKNEXQQYDEAZ-GDNBJRDFSA-N -1 0 381.344 3.106 10 10 GGCERM O=C(NCc1cc([N+](=O)[O-])ccc1[O-])c1cnn(Cc2ccccc2Cl)c1 ZINC000032843218 570851833 /nfs/dbraw/zinc/85/18/33/570851833.db2.gz ZYGLZTUQPHMZKE-UHFFFAOYSA-N -1 0 386.795 3.129 10 10 GGCERM O=C([O-])c1cccc(NC(=O)CN2C(=O)/C(=C\c3ccccc3)SC2=S)c1 ZINC000001197603 1398302530 /nfs/dbraw/zinc/30/25/30/1398302530.db2.gz GWKLTKLITCXIIU-OQLLNIDSSA-N -1 0 398.465 3.225 10 10 GGCERM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000003108369 1398327219 /nfs/dbraw/zinc/32/72/19/1398327219.db2.gz SEOCSBUZYDXGBX-UKTHLTGXSA-N -1 0 383.385 3.275 10 10 GGCERM O=C([O-])c1cc(-c2ccc(O)c(O)c2)nc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)c21 ZINC000020134885 1399343257 /nfs/dbraw/zinc/34/32/57/1399343257.db2.gz MEDSIKMTVCCCKQ-UHFFFAOYSA-N -1 0 392.327 3.310 10 10 GGCERM O=C([O-])c1cc(-c2ccc(O)c(O)c2)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21 ZINC000020849755 1399354399 /nfs/dbraw/zinc/35/43/99/1399354399.db2.gz QQMGIQKOGDQXNN-UHFFFAOYSA-N -1 0 392.327 3.310 10 10 GGCERM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3cscn3)cc2)SC1=S ZINC000096991228 1410343216 /nfs/dbraw/zinc/34/32/16/1410343216.db2.gz SAPRHBYCXFXGMT-ACAGNQJTSA-N -1 0 392.483 3.008 10 10 GGCERM COc1cc(/C=C2\C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc(Cl)c1O ZINC000001190263 206364812 /nfs/dbraw/zinc/36/48/12/206364812.db2.gz BIMJUKGZQNTNPW-LFYBBSHMSA-N -1 0 379.199 3.169 10 10 GGCERM CN1C(=O)[N-]C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O ZINC000001200232 206366309 /nfs/dbraw/zinc/36/63/09/206366309.db2.gz SRSDNUNZBXFATB-YRNVUSSQSA-N -1 0 375.724 3.440 10 10 GGCERM CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCC(=O)[O-] ZINC000016688950 207075161 /nfs/dbraw/zinc/07/51/61/207075161.db2.gz YQISAUNAYCDUSG-BOPFTXTBSA-N -1 0 380.400 3.355 10 10 GGCERM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(OC)c1O ZINC000020228185 207184143 /nfs/dbraw/zinc/18/41/43/207184143.db2.gz YJJFLRZVFLZEPC-JYRVWZFOSA-N -1 0 384.413 3.081 10 10 GGCERM O=C([O-])CN1C(=O)/C(=C/c2ccc(N3CCCCCC3)cc2)SC1=S ZINC000033983903 207466586 /nfs/dbraw/zinc/46/65/86/207466586.db2.gz MSUJNKAWICLLCP-PTNGSMBKSA-N -1 0 376.503 3.353 10 10 GGCERM O=C([O-])CCN1C(=O)/C(=C/c2ccc(Br)s2)SC1=S ZINC000097990679 209015351 /nfs/dbraw/zinc/01/53/51/209015351.db2.gz ZBJNFUFAPQSMEG-ALCCZGGFSA-N -1 0 378.294 3.187 10 10 GGCERM CCC(=O)Nc1ccc(N2CCN(c3ccc(OC)cc3)CC2)cc1C(=O)[O-] ZINC000064589915 535333203 /nfs/dbraw/zinc/33/32/03/535333203.db2.gz ZOPCTQFFNPOAGF-UHFFFAOYSA-N -1 0 383.448 3.069 10 10 GGCERM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(O)c(OCC)c2)SC1=S ZINC000005854533 564219848 /nfs/dbraw/zinc/21/98/48/564219848.db2.gz HQFQSRQBXRJPMS-LUHPIMIVSA-N -1 0 381.475 3.245 10 10 GGCERM C[C@H]1CCc2c(sc([N-]S(=O)(=O)c3ccccc3Cl)c2C(N)=O)C1 ZINC000007409971 564237279 /nfs/dbraw/zinc/23/72/79/564237279.db2.gz MAPUGXDKZGUEDT-VIFPVBQESA-N -1 0 384.910 3.426 10 10 GGCERM O=S(=O)([N-]c1cccc(OC(F)(F)F)c1)c1cccc2nsnc21 ZINC000024429838 564330724 /nfs/dbraw/zinc/33/07/24/564330724.db2.gz ULUZYYQHTFKHJD-UHFFFAOYSA-N -1 0 375.353 3.391 10 10 GGCERM Cc1nn(C)c(Cl)c1S(=O)(=O)[N-]c1nc2c(s1)COc1ccccc1-2 ZINC000125827124 564528080 /nfs/dbraw/zinc/52/80/80/564528080.db2.gz ROBRAQWJFKSMOC-UHFFFAOYSA-N -1 0 396.881 3.199 10 10 GGCERM O=S1(=O)CCN(c2cccc(NCc3cc(Cl)c(F)cc3O)c2)CC1 ZINC000294266551 565205183 /nfs/dbraw/zinc/20/51/83/565205183.db2.gz OETWPFDYKNIFJM-UHFFFAOYSA-N -1 0 384.860 3.032 10 10 GGCERM O=C(NCc1cc(Br)ccc1O)c1cc(N2CCCC2)ccn1 ZINC000253417773 566117956 /nfs/dbraw/zinc/11/79/56/566117956.db2.gz GIPAGSARUJJWSE-UHFFFAOYSA-N -1 0 376.254 3.080 10 10 GGCERM O=S(=O)([N-]c1cccc(Cl)c1-n1cccn1)c1cccc2nsnc21 ZINC000515633437 566725786 /nfs/dbraw/zinc/72/57/86/566725786.db2.gz MBVNGRXLWQCDQB-UHFFFAOYSA-N -1 0 391.865 3.331 10 10 GGCERM O=[N+]([O-])c1ccc([O-])c([C@@H](Nc2cccc(O)c2)n2nnc3ccccc32)c1 ZINC000034736358 570543412 /nfs/dbraw/zinc/54/34/12/570543412.db2.gz MOEAWQRXOLJRQX-IBGZPJMESA-N -1 0 377.360 3.410 10 10 GGCERM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cc(Cl)ccc1O ZINC000101350875 570820957 /nfs/dbraw/zinc/82/09/57/570820957.db2.gz FFLBCQUJELFQLM-XYOKQWHBSA-N -1 0 392.198 3.278 10 10 GGCERM CCOc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000101350870 570821068 /nfs/dbraw/zinc/82/10/68/570821068.db2.gz VFSCLQJXVHXUKQ-LFIBNONCSA-N -1 0 385.807 3.318 10 10 GGCERM CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000032810012 570832281 /nfs/dbraw/zinc/83/22/81/570832281.db2.gz RPAVCLFIVLQPFI-UHFFFAOYSA-N -1 0 399.325 3.270 10 10 GGCERM COc1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000103843263 570889411 /nfs/dbraw/zinc/88/94/11/570889411.db2.gz RFPPXRGJPBUFPI-XNTDXEJSSA-N -1 0 387.848 3.092 10 10 GGCERM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000033291461 570958962 /nfs/dbraw/zinc/95/89/62/570958962.db2.gz CHWJTGRMGVWYNH-RGEXLXHISA-N -1 0 391.427 3.338 10 10 GGCERM O=S(=O)([N-]c1cccc(N2CCOCC2)c1)c1cccc2c1N=S=N2 ZINC000055679243 1407053071 /nfs/dbraw/zinc/05/30/71/1407053071.db2.gz RAOYYGMCGFBNPJ-UHFFFAOYSA-N -1 0 376.463 3.050 10 10 GGCERM O=S(=O)([N-]c1ccc(O)c(F)c1)c1cc(Br)cnc1Cl ZINC000070330150 1409745994 /nfs/dbraw/zinc/74/59/94/1409745994.db2.gz MWPNFSBJAYVPAQ-UHFFFAOYSA-N -1 0 381.610 3.143 10 10 GGCERM CC(=O)Oc1cccc(/C=C2\C(=O)[N-]N(c3cc(Cl)cc(Cl)c3)C2=O)c1 ZINC000096579773 1410333798 /nfs/dbraw/zinc/33/37/98/1410333798.db2.gz RIAAVASANLLHMN-OMCISZLKSA-N -1 0 391.210 3.380 10 10 GGCERM C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)c1nn(-c2ccc(Cl)cc2)cc1[O-] ZINC000194470371 1433183508 /nfs/dbraw/zinc/18/35/08/1433183508.db2.gz HHXXCTXNIJFUGY-NSHDSACASA-N -1 0 387.823 3.004 10 10 GGCERM Cc1cc(C(=O)NC2(c3nn[n-]n3)CCCC2)c(C)n1-c1ccc(Cl)cc1 ZINC000735821758 1443627259 /nfs/dbraw/zinc/62/72/59/1443627259.db2.gz YNNUVAYGFVCJBW-UHFFFAOYSA-N -1 0 384.871 3.460 10 10 GGCERM COc1ccc(OC)c(C=C2SC(Nc3cccc(C(=O)[O-])c3)=NC2=O)c1 ZINC000016936324 210197849 /nfs/dbraw/zinc/19/78/49/210197849.db2.gz HGYQJGSQVKTPKN-YBEGLDIGSA-N -1 0 384.413 3.484 10 10 GGCERM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(OC)c1OC ZINC000016694295 210195844 /nfs/dbraw/zinc/19/58/44/210195844.db2.gz DCWRBMYEOQXBME-SXGWCWSVSA-N -1 0 396.399 3.217 10 10 GGCERM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000015822530 210171626 /nfs/dbraw/zinc/17/16/26/210171626.db2.gz MIMLMSSDOFMKAA-DHDCSXOGSA-N -1 0 390.317 3.380 10 10 GGCERM O=C([O-])CCn1c(/C=C\c2cnc(-c3ccccc3)nc2)nc2ccccc2c1=O ZINC000097179520 211362593 /nfs/dbraw/zinc/36/25/93/211362593.db2.gz DOWOUOAMAPACSF-KHPPLWFESA-N -1 0 398.422 3.499 10 10 GGCERM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000022078677 221553692 /nfs/dbraw/zinc/55/36/92/221553692.db2.gz NMEOARUGRNOZOD-GDNBJRDFSA-N -1 0 385.217 3.111 10 10 GGCERM COc1cc(C2=NN(C(=O)CCCC(=O)[O-])[C@@H](c3cccs3)C2)ccc1O ZINC000408525679 533718115 /nfs/dbraw/zinc/71/81/15/533718115.db2.gz QUXGPDBECCKZLE-CQSZACIVSA-N -1 0 388.445 3.395 10 10 GGCERM CN(C)c1ccc(Cn2c(=O)c3ccccc3nc2SCCC(=O)[O-])cc1 ZINC000073660093 522217070 /nfs/dbraw/zinc/21/70/70/522217070.db2.gz OFXSIFZCZVRWLG-UHFFFAOYSA-N -1 0 383.473 3.078 10 10 GGCERM O=C([O-])CSc1nc2ccccc2c(=O)n1Cc1ccc(N2CCCC2)cc1 ZINC000073659792 527623512 /nfs/dbraw/zinc/62/35/12/527623512.db2.gz URERAQVHMKPHGF-UHFFFAOYSA-N -1 0 395.484 3.222 10 10 GGCERM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)cc1[N+](=O)[O-] ZINC000096571995 536597335 /nfs/dbraw/zinc/59/73/35/536597335.db2.gz GXMYJHIDOISRNW-XFXZXTDPSA-N -1 0 397.343 3.119 10 10 GGCERM COc1cc(Cl)cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)c1O ZINC000005675347 564218682 /nfs/dbraw/zinc/21/86/82/564218682.db2.gz MJYZSLWWSVIFAE-MLPAPPSSSA-N -1 0 379.199 3.169 10 10 GGCERM CCc1ccc(S(=O)(=O)[N-]c2ccc(NS(=O)(=O)CC)c(C)c2)s1 ZINC000055668409 564628619 /nfs/dbraw/zinc/62/86/19/564628619.db2.gz VFWWWIVOPLOOEJ-UHFFFAOYSA-N -1 0 388.536 3.181 10 10 GGCERM O=S(=O)([N-]c1ccc(-n2cccn2)c(Cl)c1)c1cccc2nsnc21 ZINC000589436963 567178230 /nfs/dbraw/zinc/17/82/30/567178230.db2.gz RAZJLKLXBTXECE-UHFFFAOYSA-N -1 0 391.865 3.331 10 10 GGCERM Cc1cc(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])nn1C1CCOCC1 ZINC000529394174 567513244 /nfs/dbraw/zinc/51/32/44/567513244.db2.gz XJUNUAYFPHQDEM-UHFFFAOYSA-N -1 0 384.263 3.485 10 10 GGCERM COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ncccc1C ZINC000101834106 570285513 /nfs/dbraw/zinc/28/55/13/570285513.db2.gz BFWFVRYEGZUXSZ-QGOAFFKASA-N -1 0 382.395 3.181 10 10 GGCERM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ncccc1C ZINC000103522073 570295541 /nfs/dbraw/zinc/29/55/41/570295541.db2.gz CBZCEBXAEXYPEJ-XMHGGMMESA-N -1 0 394.431 3.050 10 10 GGCERM CCOc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1 ZINC000006471264 570443386 /nfs/dbraw/zinc/44/33/86/570443386.db2.gz VJJSWIVEDNFMNK-NSHDSACASA-N -1 0 394.518 3.171 10 10 GGCERM COc1ccc(N(CC2=Nc3ccccc3S(=O)(=O)[N-]2)[C@@H](C)C2CC2)cc1 ZINC000109773945 570526750 /nfs/dbraw/zinc/52/67/50/570526750.db2.gz AXTVSNCCMYVYEV-AWEZNQCLSA-N -1 0 385.489 3.322 10 10 GGCERM CC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000101346626 570821088 /nfs/dbraw/zinc/82/10/88/570821088.db2.gz JFQYERFXNQUKLT-MHWRWJLKSA-N -1 0 383.791 3.121 10 10 GGCERM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N(C)C)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000004718296 570856871 /nfs/dbraw/zinc/85/68/71/570856871.db2.gz RHYDKVHFGBITDW-XNTDXEJSSA-N -1 0 394.387 3.476 10 10 GGCERM O=C([O-])CN1C(=O)/C(=C\c2ccc(OCc3cscn3)cc2)SC1=S ZINC000024986248 1399707631 /nfs/dbraw/zinc/70/76/31/1399707631.db2.gz SAPRHBYCXFXGMT-WLRTZDKTSA-N -1 0 392.483 3.008 10 10 GGCERM O=S(=O)([N-]c1ccc(O)c(F)c1)c1c(F)cc(F)cc1Br ZINC000070330251 1409745611 /nfs/dbraw/zinc/74/56/11/1409745611.db2.gz WWYLPPZMKGLCTO-UHFFFAOYSA-N -1 0 382.157 3.373 10 10 GGCERM Cc1cc(C(=O)N[C@@]2(C(=O)[O-])CCSC2)c(C)n1-c1ccc(Cl)cc1 ZINC000262216884 939062219 /nfs/dbraw/zinc/06/22/19/939062219.db2.gz SSEMGXLYHVIOCL-SFHVURJKSA-N -1 0 378.881 3.438 10 10 GGCERM O=C([O-])COc1ccccc1/C=C1/SC(=S)N(Nc2ccccc2)C1=O ZINC000005484157 220876576 /nfs/dbraw/zinc/87/65/76/220876576.db2.gz JXQMSLSJVBRCMM-XNTDXEJSSA-N -1 0 386.454 3.378 10 10 GGCERM O=C([O-])CCN1C(=O)/C(=C\c2cc(Cl)c3c(c2)OCCCO3)SC1=S ZINC000008220947 221031396 /nfs/dbraw/zinc/03/13/96/221031396.db2.gz IOIXOLWRUUBFPR-XYOKQWHBSA-N -1 0 399.877 3.177 10 10 GGCERM O=C([O-])COc1ccc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1 ZINC000016906583 221373529 /nfs/dbraw/zinc/37/35/29/221373529.db2.gz PDEANZWAFGKPEX-RIYZIHGNSA-N -1 0 375.427 3.144 10 10 GGCERM COc1ccc(N2CCN(c3ccc(NC(=O)C4CC4)c(C(=O)[O-])c3)CC2)cc1 ZINC000064590139 136157173 /nfs/dbraw/zinc/15/71/73/136157173.db2.gz SVSZUOMEXONEAC-UHFFFAOYSA-N -1 0 395.459 3.069 10 10 GGCERM COc1cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OC ZINC000033296907 221784839 /nfs/dbraw/zinc/78/48/39/221784839.db2.gz XLWHQUBIEGQZDT-MLPAPPSSSA-N -1 0 393.226 3.472 10 10 GGCERM O=C([O-])CCN1C(=O)/C(=C/C(Cl)=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000033387656 221790700 /nfs/dbraw/zinc/79/07/00/221790700.db2.gz OAFMWKMIUAMPHN-NFZZJPOKSA-N -1 0 398.849 3.393 10 10 GGCERM COc1cc(C2=NN(C(=O)CCCC(=O)[O-])[C@H](c3cccs3)C2)ccc1O ZINC000408525678 533718613 /nfs/dbraw/zinc/71/86/13/533718613.db2.gz QUXGPDBECCKZLE-AWEZNQCLSA-N -1 0 388.445 3.395 10 10 GGCERM COCc1cc(OCC(=O)[O-])nc(Nc2ccccc2C(=O)c2ccccc2)n1 ZINC000073700856 522938258 /nfs/dbraw/zinc/93/82/58/522938258.db2.gz VQVZKVVTOWNQQF-UHFFFAOYSA-N -1 0 393.399 3.061 10 10 GGCERM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C\c1cccs1 ZINC000006220440 564221435 /nfs/dbraw/zinc/22/14/35/564221435.db2.gz XBJUMNLGAFVXBC-WQLSENKSSA-N -1 0 377.219 3.177 10 10 GGCERM CCn1nccc1S(=O)(=O)[N-]c1nc(-c2ccc(OC)cc2)c(C)s1 ZINC000370375889 565138962 /nfs/dbraw/zinc/13/89/62/565138962.db2.gz YLTDALYKUCUUGY-UHFFFAOYSA-N -1 0 378.479 3.144 10 10 GGCERM Cc1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1OCC(F)F ZINC000588632651 567130466 /nfs/dbraw/zinc/13/04/66/567130466.db2.gz MHUVYEAPWVGNAV-UHFFFAOYSA-N -1 0 385.417 3.444 10 10 GGCERM O=[N+]([O-])c1ccc([O-])c([C@H](Nc2cccc(O)c2)n2nnc3ccccc32)c1 ZINC000034736360 570543893 /nfs/dbraw/zinc/54/38/93/570543893.db2.gz MOEAWQRXOLJRQX-LJQANCHMSA-N -1 0 377.360 3.410 10 10 GGCERM CSc1ncc(C(=O)NCc2cc([N+](=O)[O-])ccc2[O-])n1-c1ccccc1 ZINC000034873428 570546124 /nfs/dbraw/zinc/54/61/24/570546124.db2.gz CRBUWOQNZXXNHP-UHFFFAOYSA-N -1 0 384.417 3.138 10 10 GGCERM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc(N(C)C)c([N+](=O)[O-])c1 ZINC000005657333 570680090 /nfs/dbraw/zinc/68/00/90/570680090.db2.gz AFYPSDOZKMTGHZ-YBEGLDIGSA-N -1 0 394.387 3.165 10 10 GGCERM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1cc(Cl)ccc1O ZINC000102880070 570869988 /nfs/dbraw/zinc/86/99/88/570869988.db2.gz WODNRBVYPNRRNY-XYOKQWHBSA-N -1 0 392.198 3.278 10 10 GGCERM CN1C(=O)/C(=C2/SC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c2ccccc21 ZINC000033323964 570978812 /nfs/dbraw/zinc/97/88/12/570978812.db2.gz OOVBHEANFPMQHV-CCEZHUSRSA-N -1 0 396.449 3.137 10 10 GGCERM CCOC(=O)c1cnc2c(N=Nc3cccc(C(F)(F)F)c3)c(=O)[n-]n2c1N ZINC000252609116 571009096 /nfs/dbraw/zinc/00/90/96/571009096.db2.gz HQMYQMGYTKGPRI-UHFFFAOYSA-N -1 0 394.313 3.216 10 10 GGCERM O=C([O-])CCn1cc(C=C2SC(=S)NC2=O)c(-c2cc3ccccc3o2)n1 ZINC000003290110 1398332956 /nfs/dbraw/zinc/33/29/56/1398332956.db2.gz KSKLRICEYNPTDT-RIYZIHGNSA-N -1 0 399.453 3.260 10 10 GGCERM CCOc1cc2c(cc1/C=C1\SC(=S)N(CCC(=O)[O-])C1=O)O[C@@H](C)C2 ZINC000006510215 1398555539 /nfs/dbraw/zinc/55/55/39/1398555539.db2.gz ZWHDJZMJEJCPFS-QNKACBJSSA-N -1 0 393.486 3.085 10 10 GGCERM O=C([O-])c1cc(-c2cccc(O)c2O)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21 ZINC000020849757 1399354447 /nfs/dbraw/zinc/35/44/47/1399354447.db2.gz VOBKQCBVFZQVKK-UHFFFAOYSA-N -1 0 392.327 3.310 10 10 GGCERM CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1 ZINC000192628740 1432868497 /nfs/dbraw/zinc/86/84/97/1432868497.db2.gz KIMRNXQKJHKPSE-UHFFFAOYSA-N -1 0 394.452 3.078 10 10 GGCERM