smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1cccc(Br)c1 ZINC000408739515 557805464 /nfs/dbraw/zinc/80/54/64/557805464.db2.gz CKDJTONLRQJXEL-LEBHLANCSA-N 0 1 402.273 3.216 40 30 HGEBMN CCOC(=O)CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(OC)cc1 ZINC000016682234 558799525 /nfs/dbraw/zinc/79/95/25/558799525.db2.gz NOVFOALMKINDSA-SILNSSARSA-N 0 1 402.363 3.281 40 30 HGEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc(OC)c1O ZINC000409021941 560666904 /nfs/dbraw/zinc/66/69/04/560666904.db2.gz ASZFXOHTAXTFDA-CXUHLZMHSA-N 0 1 412.442 3.100 40 30 HGEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000409069960 560673165 /nfs/dbraw/zinc/67/31/65/560673165.db2.gz YUSASPIWEYKMPD-UHFFFAOYSA-N 0 1 406.438 3.061 40 30 HGEBMN C=CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O ZINC000013602963 560824928 /nfs/dbraw/zinc/82/49/28/560824928.db2.gz VEQNQECLJPDIMC-FMIVXFBMSA-N 0 1 401.762 3.156 40 30 HGEBMN NC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2F)cc1 ZINC000095101385 568934572 /nfs/dbraw/zinc/93/45/72/568934572.db2.gz MNEQTDQANSOSAX-SFHVURJKSA-N 0 1 406.369 3.301 40 30 HGEBMN CCOCCCN1C(=O)C(=O)C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(O)cc1 ZINC000078547235 521705396 /nfs/dbraw/zinc/70/53/96/521705396.db2.gz MRAVDCJHJDQQHJ-HXUWFJFHSA-N 0 1 411.454 3.406 40 30 HGEBMN CCOc1ccc(NC(=Nc2nc(C)c(C)c(=O)[nH]2)NC(=O)c2ccccc2)cc1 ZINC000002401348 557345022 /nfs/dbraw/zinc/34/50/22/557345022.db2.gz BIVMHTBGQRQNQK-UHFFFAOYSA-N 0 1 405.458 3.315 40 30 HGEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Br)cc1 ZINC000408742719 557808893 /nfs/dbraw/zinc/80/88/93/557808893.db2.gz XYUPXRQDOLECMT-LEBHLANCSA-N 0 1 402.273 3.216 40 30 HGEBMN CC1CCN(c2cc(N3CCN(C)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1 ZINC000029039424 568815675 /nfs/dbraw/zinc/81/56/75/568815675.db2.gz DXPSQKSTVIVZLV-UHFFFAOYSA-N 0 1 406.534 3.127 40 30 HGEBMN O=C(Oc1ccc(C=NNC2=NC(=O)CS2)cc1)c1cccc(Br)c1 ZINC000003073053 568853888 /nfs/dbraw/zinc/85/38/88/568853888.db2.gz AJYFXOVTMAHYNR-DJKKODMXSA-N 0 1 418.272 3.221 40 30 HGEBMN C=CCc1cc(/C=C2\NC(=O)NC2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000013546321 569000317 /nfs/dbraw/zinc/00/03/17/569000317.db2.gz CUNMYQQQZHBLIU-WQRHYEAKSA-N 0 1 423.425 3.481 40 30 HGEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(F)cc1 ZINC000408739981 557805631 /nfs/dbraw/zinc/80/56/31/557805631.db2.gz CDXFFAWZJXMBCP-IEEVUCOHSA-N 0 1 420.263 3.355 40 30 HGEBMN Cc1ccc(N2C(=O)C(=CNc3cc(C)c(C)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1 ZINC000408753582 557815469 /nfs/dbraw/zinc/81/54/69/557815469.db2.gz NNWBCWLLFCETLX-CTJICSLTSA-N 0 1 410.455 3.286 40 30 HGEBMN CC(=O)Nc1cccc(NC(=O)CSc2nnc(N=[NH+]C3CCCCC3)[n-]2)c1 ZINC000020310215 558355109 /nfs/dbraw/zinc/35/51/09/558355109.db2.gz WDXXECGERFWMSD-UHFFFAOYSA-N 0 1 401.496 3.226 40 30 HGEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)C1=O ZINC000059418100 568705950 /nfs/dbraw/zinc/70/59/50/568705950.db2.gz DCLFBJUDBDNMRM-BOPFTXTBSA-N 0 1 410.401 3.061 40 30 HGEBMN C#CCOc1ccc(CN2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)cc1OC ZINC000012344330 568994692 /nfs/dbraw/zinc/99/46/92/568994692.db2.gz MIRFHKPKLLWRSS-UHFFFAOYSA-N 0 1 410.489 3.474 40 30 HGEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCC ZINC000108034018 569353304 /nfs/dbraw/zinc/35/33/04/569353304.db2.gz NIANKFYRQVGXLO-GZTJUZNOSA-N 0 1 410.426 3.077 40 30 HGEBMN COc1ccc(/C=N/N=C2\NC(=O)C(CCCCNC(=O)c3ccccc3)S2)cc1 ZINC000032594668 523442239 /nfs/dbraw/zinc/44/22/39/523442239.db2.gz KSMCMLLRVNZVOP-WWJLXRQJSA-N 0 1 424.526 3.217 40 30 HGEBMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NCc3ccco3)cc2)n1 ZINC000005497420 557657930 /nfs/dbraw/zinc/65/79/30/557657930.db2.gz HEHBNEZBHPGNOD-UHFFFAOYSA-N 0 1 417.516 3.385 40 30 HGEBMN Cc1[nH]c2ccccc2c1C=NNc1nc(NCc2ccccc2)nc(N(C)C)n1 ZINC000408718215 557760648 /nfs/dbraw/zinc/76/06/48/557760648.db2.gz BRFWDQHCVSTZEF-ZVHZXABRSA-N 0 1 400.490 3.207 40 30 HGEBMN Cc1[nH]c2ccccc2c1C=N[N-]c1nc(NCc2ccccc2)nc(N(C)C)[nH+]1 ZINC000408718215 557760652 /nfs/dbraw/zinc/76/06/52/557760652.db2.gz BRFWDQHCVSTZEF-ZVHZXABRSA-N 0 1 400.490 3.207 40 30 HGEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)c(O)c1 ZINC000408741663 557808656 /nfs/dbraw/zinc/80/86/56/557808656.db2.gz NAAFCEHBPQXPDI-RVQTXVGNSA-N 0 1 408.266 3.465 40 30 HGEBMN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-] ZINC000409291928 560706909 /nfs/dbraw/zinc/70/69/09/560706909.db2.gz CHIOGJJGJKHVEG-UHFFFAOYSA-N 0 1 417.219 3.217 40 30 HGEBMN CCOC(=O)c1c(/N=C\c2cc([N+](=O)[O-])cc(OC)c2O)sc2c1CCN(C)C2 ZINC000033352337 521375715 /nfs/dbraw/zinc/37/57/15/521375715.db2.gz WDWARICSDFMDCS-UKWGHVSLSA-N 0 1 419.459 3.286 40 30 HGEBMN COc1ccc(/C=N/N=C2\NC(=O)C(CCCCNC(=O)c3ccccc3)S2)cc1 ZINC000032594667 523440842 /nfs/dbraw/zinc/44/08/42/523440842.db2.gz KSMCMLLRVNZVOP-IERINAHZSA-N 0 1 424.526 3.217 40 30 HGEBMN COc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1Cl ZINC000408755745 557817468 /nfs/dbraw/zinc/81/74/68/557817468.db2.gz PCDYQCHZLJWWTE-LKEIMFIWSA-N 0 1 401.875 3.423 40 30 HGEBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC#N ZINC000408990130 560662066 /nfs/dbraw/zinc/66/20/66/560662066.db2.gz MSJPHFYXBQJWTM-GZTJUZNOSA-N 0 1 421.478 3.046 40 30 HGEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(OC)c1O ZINC000409221550 560698842 /nfs/dbraw/zinc/69/88/42/560698842.db2.gz RVQQGLIQDHINFT-LFIBNONCSA-N 0 1 408.479 3.269 40 30 HGEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(C)C)c(Br)c2)C1=O ZINC000408600708 557520867 /nfs/dbraw/zinc/52/08/67/557520867.db2.gz FFOSBXPNOKSKEO-JYRVWZFOSA-N 0 1 407.264 3.132 40 30 HGEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408740295 557806087 /nfs/dbraw/zinc/80/60/87/557806087.db2.gz JVWAEYYJVHWDLQ-DKSCHZSNSA-N 0 1 402.819 3.015 40 30 HGEBMN C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCc3ccccc3F)c(OCC)c2)C1=O ZINC000012411628 558649056 /nfs/dbraw/zinc/64/90/56/558649056.db2.gz JBUCGVAQTAPMLB-SFQUDFHCSA-N 0 1 424.428 3.451 40 30 HGEBMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC#N ZINC000408990933 560662164 /nfs/dbraw/zinc/66/21/64/560662164.db2.gz PCYILSIUZDOZTE-SFQUDFHCSA-N 0 1 421.478 3.127 40 30 HGEBMN COc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1OCC#N ZINC000059135920 568701186 /nfs/dbraw/zinc/70/11/86/568701186.db2.gz HCROVQFQEQPWTG-JLHYYAGUSA-N 0 1 411.414 3.408 40 30 HGEBMN C=CCN1CCN(C(=O)c2ccn[nH]2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000019015223 569017651 /nfs/dbraw/zinc/01/76/51/569017651.db2.gz JZESIMYDXOVYNL-QFIPXVFZSA-N 0 1 414.509 3.406 40 30 HGEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(F)cc1 ZINC000408739983 557805672 /nfs/dbraw/zinc/80/56/72/557805672.db2.gz CDXFFAWZJXMBCP-UMXKZIAQSA-N 0 1 420.263 3.355 40 30 HGEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1[N+](=O)[O-] ZINC000408740159 557806188 /nfs/dbraw/zinc/80/61/88/557806188.db2.gz DQWBVBAOTRAYHT-UMXKZIAQSA-N 0 1 416.846 3.323 40 30 HGEBMN CCOCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1 ZINC000066088873 558983367 /nfs/dbraw/zinc/98/33/67/558983367.db2.gz OVWXZOMLULBNIN-FQEVSTJZSA-N 0 1 411.454 3.406 40 30 HGEBMN O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000005483597 560626790 /nfs/dbraw/zinc/62/67/90/560626790.db2.gz VUAZRNNBDDJLIX-KRWDZBQOSA-N 0 1 402.366 3.168 40 30 HGEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccccc1F ZINC000409067309 560672516 /nfs/dbraw/zinc/67/25/16/560672516.db2.gz QDAIRXYHGZXHAL-UHFFFAOYSA-N 0 1 424.428 3.281 40 30 HGEBMN CC(=NNc1cc(N2CCOCC2)nc(C)n1)c1c(F)c(F)c(F)c(F)c1F ZINC000005003249 557624153 /nfs/dbraw/zinc/62/41/53/557624153.db2.gz XTWCPSRFOVADAM-ZNLRHDTNSA-N 0 1 401.339 3.153 40 30 HGEBMN COCCCN1C(=O)C(=O)C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000006621487 557710664 /nfs/dbraw/zinc/71/06/64/557710664.db2.gz OXGHKUBUQCYGDO-NRFANRHFSA-N 0 1 424.497 3.376 40 30 HGEBMN Clc1cccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1Cl ZINC000408728241 557785901 /nfs/dbraw/zinc/78/59/01/557785901.db2.gz XVTAMPKFXAMDPY-CIAFOILYSA-N 0 1 422.320 3.061 40 30 HGEBMN CN(C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408739850 557805618 /nfs/dbraw/zinc/80/56/18/557805618.db2.gz AYEVIXKMYBFIBW-XYHOIZSOSA-N 0 1 400.891 3.172 40 30 HGEBMN CC(=O)Nc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741062 557806782 /nfs/dbraw/zinc/80/67/82/557806782.db2.gz JXBUYPAKMAKEHX-CTJICSLTSA-N 0 1 414.874 3.065 40 30 HGEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000408742433 557808881 /nfs/dbraw/zinc/80/88/81/557808881.db2.gz QXZJZKFSXGFGAU-FRSZACSASA-N 0 1 402.819 3.015 40 30 HGEBMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408968165 560659515 /nfs/dbraw/zinc/65/95/15/560659515.db2.gz WWLYUFDOJKDNEG-CIAFOILYSA-N 0 1 413.459 3.096 40 30 HGEBMN COCc1cc(C)nc(NNC=C2C(C)=NN(c3ccc(C)c(C)c3)C2=O)c1C#N ZINC000100922771 558805837 /nfs/dbraw/zinc/80/58/37/558805837.db2.gz PCDPXRPBLIAVPP-JAIQZWGSSA-N 0 1 404.474 3.248 40 30 HGEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1cccc(F)c1 ZINC000409066631 560672404 /nfs/dbraw/zinc/67/24/04/560672404.db2.gz CCRWJCPKHUZIAT-UHFFFAOYSA-N 0 1 424.428 3.281 40 30 HGEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)C1=O ZINC000113834392 560805242 /nfs/dbraw/zinc/80/52/42/560805242.db2.gz UGKSOOOAYGQNFK-PDGQHHTCSA-N 0 1 406.438 3.230 40 30 HGEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1 ZINC000408740096 557805834 /nfs/dbraw/zinc/80/58/34/557805834.db2.gz DHFMUSUZBDXWDH-FVOVHSBVSA-N 0 1 402.273 3.216 40 30 HGEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1[N+](=O)[O-] ZINC000408740157 557806167 /nfs/dbraw/zinc/80/61/67/557806167.db2.gz DQWBVBAOTRAYHT-IEEVUCOHSA-N 0 1 416.846 3.323 40 30 HGEBMN CC(=O)Nc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741063 557806787 /nfs/dbraw/zinc/80/67/87/557806787.db2.gz JXBUYPAKMAKEHX-PPAWOMOGSA-N 0 1 414.874 3.065 40 30 HGEBMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000078549920 559013112 /nfs/dbraw/zinc/01/31/12/559013112.db2.gz KUDMFVASERXNNE-HXUWFJFHSA-N 0 1 411.454 3.406 40 30 HGEBMN O=C(Nc1cccnc1)C(N=Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1 ZINC000100862102 559141444 /nfs/dbraw/zinc/14/14/44/559141444.db2.gz ATEFUUZCWXKXME-LHLOQNFPSA-N 0 1 402.410 3.142 40 30 HGEBMN Cc1cc(Cl)ccc1NC(=O)C1C(=O)N(c2ccc(Cl)cc2C)C(=O)/C1=N\N ZINC000102939723 559153733 /nfs/dbraw/zinc/15/37/33/559153733.db2.gz QZMHTTAHZVBKRU-ONMWIQTLSA-N 0 1 419.268 3.053 40 30 HGEBMN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)ccc1O ZINC000005408521 560201616 /nfs/dbraw/zinc/20/16/16/560201616.db2.gz UAOWNKXXQFQOGX-IBGZPJMESA-N 0 1 413.426 3.016 40 30 biogenic,in-vitro HGEBMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000006406214 560631160 /nfs/dbraw/zinc/63/11/60/560631160.db2.gz SHWGLPQMINNPLX-FQEVSTJZSA-N 0 1 411.454 3.237 40 30 HGEBMN CCCCc1ncc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)[nH]1 ZINC000585294808 571306910 /nfs/dbraw/zinc/30/69/10/571306910.db2.gz VCTWVNWRRZEPHQ-HXUWFJFHSA-N 0 1 402.506 3.890 40 30 HGEBMN O=C1CSC(=S)N1/N=C\c1cc(Br)cc(Br)c1O ZINC000016922714 558809204 /nfs/dbraw/zinc/80/92/04/558809204.db2.gz IMRXFRRYLFLGAO-DXNYSGJVSA-N 0 1 410.112 3.111 40 30 HGEBMN CCC1S/C(=N\N=C\c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O ZINC000005447096 560626493 /nfs/dbraw/zinc/62/64/93/560626493.db2.gz QGXUNEVKGIMYPC-RONKMWSCSA-N 0 1 417.512 3.094 40 30 HGEBMN N#CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1 ZINC000409359128 560715784 /nfs/dbraw/zinc/71/57/84/560715784.db2.gz WAQJRZKMSOGYOB-UVTDQMKNSA-N 0 1 401.494 3.197 40 30 HGEBMN C[C@H]1CN(c2nc3ccccc3nc2C(C#N)C(=O)NC2CCCCC2)C[C@H](C)O1 ZINC000004328473 560896087 /nfs/dbraw/zinc/89/60/87/560896087.db2.gz JIQBEHFLFGHHDO-XYJFISCASA-N 0 1 407.518 3.299 40 30 HGEBMN CCc1n[nH]c(=S)n1N=Cc1cc(I)c(OC)c(OC)c1 ZINC000062683851 569352519 /nfs/dbraw/zinc/35/25/19/569352519.db2.gz UTPKEMDFOVMENC-VIZOYTHASA-N 0 1 418.260 3.007 40 30 HGEBMN NC(=NO[C@@]1(c2ccccc2)OC(=O)C(=O)C1C(=O)c1ccccc1)c1ccccc1 ZINC000005545349 557660492 /nfs/dbraw/zinc/66/04/92/557660492.db2.gz AUBLNSUKFIHIEG-XMMPIXPASA-N 0 1 414.417 3.428 40 30 HGEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408740293 557806094 /nfs/dbraw/zinc/80/60/94/557806094.db2.gz JVWAEYYJVHWDLQ-BFNDQCEFSA-N 0 1 402.819 3.015 40 30 HGEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000408742434 557808968 /nfs/dbraw/zinc/80/89/68/557808968.db2.gz QXZJZKFSXGFGAU-MRGVZLDZSA-N 0 1 402.819 3.015 40 30 HGEBMN Cc1ccc(N2C(=O)C(=CNN=c3ccc4ccccc4[nH]3)C(=O)NC2=S)cc1 ZINC000408755590 557817346 /nfs/dbraw/zinc/81/73/46/557817346.db2.gz QYJNQBYTMUOQNN-BDQMVGTNSA-N 0 1 403.467 3.005 40 30 HGEBMN O=C1C=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2C1=O ZINC000102977336 559154025 /nfs/dbraw/zinc/15/40/25/559154025.db2.gz ZVYPGYFZNKUQNJ-UHFFFAOYSA-N 0 1 411.464 3.162 40 30 HGEBMN Cc1cc(Cl)ccc1NC(=O)C1C(=O)N(c2ccc(Cl)cc2C)C(=O)/C1=N/N ZINC000104278324 559159758 /nfs/dbraw/zinc/15/97/58/559159758.db2.gz QZMHTTAHZVBKRU-HXNWEGJNSA-N 0 1 419.268 3.053 40 30 HGEBMN 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/nfs/dbraw/zinc/01/87/01/569018701.db2.gz VHPZIZSZDSGIIQ-UHFFFAOYSA-N 0 1 424.482 3.267 40 30 HGEBMN CN1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)sc2C1 ZINC000408581137 569385978 /nfs/dbraw/zinc/38/59/78/569385978.db2.gz GLWWMDBPQYAWFM-UHFFFAOYSA-N 0 1 410.528 3.124 40 30 HGEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1F ZINC000408740314 557806198 /nfs/dbraw/zinc/80/61/98/557806198.db2.gz FLAYTNLHBPSKCN-AHURVMIPSA-N 0 1 420.263 3.355 40 30 HGEBMN COc1ccc(Cl)cc1NC=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000408764641 560629584 /nfs/dbraw/zinc/62/95/84/560629584.db2.gz JRYHXPOIBKMKPX-LKEIMFIWSA-N 0 1 401.875 3.423 40 30 HGEBMN Cc1nc2cc([C@@H]3CC[N@@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)[n-]n2c(=O)c1C ZINC000012746078 568996319 /nfs/dbraw/zinc/99/63/19/568996319.db2.gz UYBVGZOEFMFPSG-HXUWFJFHSA-N 0 1 404.514 3.164 40 30 HGEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1F ZINC000408740317 557806177 /nfs/dbraw/zinc/80/61/77/557806177.db2.gz FLAYTNLHBPSKCN-IDTCLIEOSA-N 0 1 420.263 3.355 40 30 HGEBMN COc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1Cl ZINC000408755748 557817541 /nfs/dbraw/zinc/81/75/41/557817541.db2.gz PCDYQCHZLJWWTE-YYLUKMIBSA-N 0 1 401.875 3.423 40 30 HGEBMN O=C(CSc1nnc(N=[NH+]C2CCCCC2)[n-]1)Nc1ccc2c(c1)OCCO2 ZINC000020494087 558379464 /nfs/dbraw/zinc/37/94/64/558379464.db2.gz YLTMYEUCCHWULI-UHFFFAOYSA-N 0 1 402.480 3.039 40 30 HGEBMN COc1cc(/C=N\O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000012729815 558457186 /nfs/dbraw/zinc/45/71/86/558457186.db2.gz KOXBMNHXCXHWIV-MFOYZWKCSA-N 0 1 400.250 3.342 40 30 HGEBMN Cc1c(C=[NH+][N-]c2nnc3c4cccc(C)c4[nH]c3n2)c(=O)n(-c2ccccc2)n1C ZINC000015016230 558702039 /nfs/dbraw/zinc/70/20/39/558702039.db2.gz XIKFLQKRQKSTOJ-FSJBWODESA-N 0 1 412.457 3.058 40 30 HGEBMN Cc1c(C=N[N-]c2nc3nc4c(cccc4C)c-3[nH][nH+]2)c(=O)n(-c2ccccc2)n1C ZINC000015016230 558702044 /nfs/dbraw/zinc/70/20/44/558702044.db2.gz XIKFLQKRQKSTOJ-FSJBWODESA-N 0 1 412.457 3.058 40 30 HGEBMN COc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(OC)c3O)S2)cc1 ZINC000408964944 560658985 /nfs/dbraw/zinc/65/89/85/560658985.db2.gz ITUXSNOQGIVVSW-OVCLIPMQSA-N 0 1 401.400 3.209 40 30 HGEBMN CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)cc1 ZINC000006386254 560742511 /nfs/dbraw/zinc/74/25/11/560742511.db2.gz LNTSTLKKVGOUEW-VXLYETTFSA-N 0 1 402.432 3.283 40 30 HGEBMN CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)c(C#N)c1C ZINC000409272155 569387098 /nfs/dbraw/zinc/38/70/98/569387098.db2.gz LZBACPLVBYHMMV-UHFFFAOYSA-N 0 1 417.472 3.214 40 30 HGEBMN CCCCc1ncc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)[nH]1 ZINC000585294801 571306895 /nfs/dbraw/zinc/30/68/95/571306895.db2.gz VCTWVNWRRZEPHQ-FQEVSTJZSA-N 0 1 402.506 3.890 40 30 HGEBMN COc1ccc(OC)c(/C=N/c2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c1 ZINC000017124037 558823267 /nfs/dbraw/zinc/82/32/67/558823267.db2.gz YSVWAEOOROPDGU-LPYMAVHISA-N 0 1 412.471 3.354 40 30 HGEBMN C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OCC ZINC000408874710 560649223 /nfs/dbraw/zinc/64/92/23/560649223.db2.gz FNTQCUUWPVFALU-LGMDPLHJSA-N 0 1 408.479 3.481 40 30 HGEBMN OCCN1CCN(c2ccc(/N=C/c3cc(Br)ccc3O)cc2)CC1 ZINC000019287598 560872428 /nfs/dbraw/zinc/87/24/28/560872428.db2.gz NHWIXMPRZLPWEA-KGENOOAVSA-N 0 1 404.308 3.020 40 30 HGEBMN CCc1cc(=O)n2[n-]c([C@H]3CC[N@@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)cc2n1 ZINC000012276584 568994324 /nfs/dbraw/zinc/99/43/24/568994324.db2.gz JYTHVUSBAADDCI-IBGZPJMESA-N 0 1 404.514 3.109 40 30 HGEBMN Cc1ccc(N2C(=O)C(=CNc3cc(C)c(C)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1 ZINC000408753588 557815472 /nfs/dbraw/zinc/81/54/72/557815472.db2.gz NNWBCWLLFCETLX-PPAWOMOGSA-N 0 1 410.455 3.286 40 30 HGEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(Cl)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1 ZINC000408764467 560629623 /nfs/dbraw/zinc/62/96/23/560629623.db2.gz ITSVSJMRDDOBPI-CCSWUNFSSA-N 0 1 416.846 3.323 40 30 HGEBMN C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409047213 560669727 /nfs/dbraw/zinc/66/97/27/560669727.db2.gz NTNMIXAHQXGANZ-LICLKQGHSA-N 0 1 409.398 3.091 40 30 HGEBMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccncc3)ccc2O1 ZINC000012438531 560780606 /nfs/dbraw/zinc/78/06/06/560780606.db2.gz IBJSSLZMMNXSDI-FIKMYACPSA-N 0 1 420.465 3.162 40 30 HGEBMN NC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)cc1 ZINC000095101384 568934501 /nfs/dbraw/zinc/93/45/01/568934501.db2.gz MNEQTDQANSOSAX-GOSISDBHSA-N 0 1 406.369 3.301 40 30 HGEBMN C#CCn1cc(/C=C2/C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000009264430 568986329 /nfs/dbraw/zinc/98/63/29/568986329.db2.gz QAOHBXLWEKEMDO-WQRHYEAKSA-N 0 1 403.438 3.245 40 30 HGEBMN Cc1cccc(N2NC(=O)C(=Cc3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)c1 ZINC000100164073 569012842 /nfs/dbraw/zinc/01/28/42/569012842.db2.gz GQOASFIIALGBQH-GZTJUZNOSA-N 0 1 423.432 3.143 40 30 HGEBMN O=C(CSc1nnc(N=[NH+]C2CCCCCC2)[n-]1)Nc1ccc2c(c1)OCO2 ZINC000020494090 558379490 /nfs/dbraw/zinc/37/94/90/558379490.db2.gz CGWGBQUOQIROEA-UHFFFAOYSA-N 0 1 402.480 3.386 40 30 HGEBMN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)ccc1O 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PKWQRVJHDRPRKV-GOSISDBHSA-N 0 1 402.366 3.168 40 30 HGEBMN CN(C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408739846 557805740 /nfs/dbraw/zinc/80/57/40/557805740.db2.gz AYEVIXKMYBFIBW-BTZNOAQDSA-N 0 1 400.891 3.172 40 30 HGEBMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(O)cc2)cc1 ZINC000078549922 559013123 /nfs/dbraw/zinc/01/31/23/559013123.db2.gz KUDMFVASERXNNE-FQEVSTJZSA-N 0 1 411.454 3.406 40 30 HGEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000409068645 560672671 /nfs/dbraw/zinc/67/26/71/560672671.db2.gz BKIQPJLYIHUSIN-UHFFFAOYSA-N 0 1 424.428 3.281 40 30 HGEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)C1=O ZINC000059418099 568706035 /nfs/dbraw/zinc/70/60/35/568706035.db2.gz YNUAJTFCGOHJFX-WJDWOHSUSA-N 0 1 410.401 3.061 40 30 HGEBMN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000107720722 569352852 /nfs/dbraw/zinc/35/28/52/569352852.db2.gz SNEOVWGRMDROLH-RIYZIHGNSA-N 0 1 416.817 3.168 40 30 HGEBMN N#Cc1c2c(sc1NC=C1C(=O)NC(=O)N(CCc3ccccc3)C1=O)CCCC2 ZINC000408530439 569385838 /nfs/dbraw/zinc/38/58/38/569385838.db2.gz LSTXBXXONHDZLU-GHRIWEEISA-N 0 1 420.494 3.115 40 30 HGEBMN COc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1O ZINC000409166911 569386526 /nfs/dbraw/zinc/38/65/26/569386526.db2.gz HKDXUSQMCCBBQF-FRKPEAEDSA-N 0 1 411.395 3.417 40 30 HGEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1 ZINC000408739872 557805658 /nfs/dbraw/zinc/80/56/58/557805658.db2.gz BCZKTIULLZHSCU-MRGVZLDZSA-N 0 1 402.819 3.015 40 30 HGEBMN O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000005483891 560626734 /nfs/dbraw/zinc/62/67/34/560626734.db2.gz VUAZRNNBDDJLIX-QGZVFWFLSA-N 0 1 402.366 3.168 40 30 HGEBMN COc1ccc(Cl)cc1NC=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000408764643 560629587 /nfs/dbraw/zinc/62/95/87/560629587.db2.gz JRYHXPOIBKMKPX-YYLUKMIBSA-N 0 1 401.875 3.423 40 30 HGEBMN CCC1S/C(=N\N=C\c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O ZINC000006271526 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