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(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1F ZINC000408531894 231052708 /nfs/dbraw/zinc/05/27/08/231052708.db2.gz HKVKWKPOWQZTKS-LBPRGKRZSA-N 0 2 393.296 3.446 40 30 GGEBLN Cc1nnc(S)n(/N=C/c2cn(Cc3ccccc3)c3ccccc23)c1=O ZINC000408814608 231117897 /nfs/dbraw/zinc/11/78/97/231117897.db2.gz GBWACHYGAFPHOA-SRZZPIQSSA-N 0 2 375.457 3.121 40 30 GGEBLN Cc1nnc(S)n(/N=C/c2ccccc2OCc2cccc(Cl)c2)c1=O ZINC000408815937 231118851 /nfs/dbraw/zinc/11/88/51/231118851.db2.gz JVEYBQLLULYTOE-KEBDBYFISA-N 0 2 386.864 3.350 40 30 GGEBLN Cc1nnc(S)n(/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)c1=O ZINC000408820689 231119066 /nfs/dbraw/zinc/11/90/66/231119066.db2.gz ZGTJRWIHZKOBSH-LSHDLFTRSA-N 0 2 393.447 3.260 40 30 GGEBLN CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc2c(c1)OCO2 ZINC000408963049 530039655 /nfs/dbraw/zinc/03/96/55/530039655.db2.gz LXGHGHKVPRGJQF-OFVAGRSDSA-N 0 2 399.384 3.263 40 30 GGEBLN CC/N=C1/SC(CC(=O)Nc2cc(C)c(Cl)cc2OC)C(=O)N1CC ZINC000006671800 204191647 /nfs/dbraw/zinc/19/16/47/204191647.db2.gz VLSFVWSBNYAQMT-HMWBCQRISA-N 0 2 383.901 3.325 40 30 GGEBLN CC/N=C1/S[C@@H](CC(=O)Nc2cc(C)c(Cl)cc2OC)C(=O)N1CC ZINC000006671800 204191650 /nfs/dbraw/zinc/19/16/50/204191650.db2.gz VLSFVWSBNYAQMT-HMWBCQRISA-N 0 2 383.901 3.325 40 30 GGEBLN COC(=O)c1c(C#N)c(=O)[nH]c(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1 ZINC000008655367 204283467 /nfs/dbraw/zinc/28/34/67/204283467.db2.gz NMILDCFAABQPMH-UHFFFAOYSA-N 0 2 390.395 3.384 40 30 GGEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cccc3ccccc32)C1=O ZINC000408530236 534129130 /nfs/dbraw/zinc/12/91/30/534129130.db2.gz DOUSKWYJMWIXNM-MRXNPFEDSA-N 0 2 387.395 3.450 40 30 GGEBLN CC(=O)Oc1ccc(C)cc1NC(=O)CC1S/C(=N\c2ccccc2)NC1=O ZINC000006195967 519758865 /nfs/dbraw/zinc/75/88/65/519758865.db2.gz WGCVMAKBWUUBTQ-KRWDZBQOSA-N 0 2 397.456 3.168 40 30 GGEBLN CC(=O)Oc1ccc(C)cc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)NC1=O ZINC000006195967 519758870 /nfs/dbraw/zinc/75/88/70/519758870.db2.gz WGCVMAKBWUUBTQ-KRWDZBQOSA-N 0 2 397.456 3.168 40 30 GGEBLN CC(=O)Oc1ccccc1NC(=O)CC1S/C(=N\c2ccccc2)N(C)C1=O ZINC000004957301 519759594 /nfs/dbraw/zinc/75/95/94/519759594.db2.gz DMAGJPZUNXCBCK-UNEBPCJRSA-N 0 2 397.456 3.202 40 30 GGEBLN CC(=O)Oc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(C)C1=O ZINC000004957301 519759597 /nfs/dbraw/zinc/75/95/97/519759597.db2.gz DMAGJPZUNXCBCK-UNEBPCJRSA-N 0 2 397.456 3.202 40 30 GGEBLN CC(=O)Oc1ccccc1NC(=O)CC1S/C(=N\c2ccccc2)N(C)C1=O ZINC000004957300 519759620 /nfs/dbraw/zinc/75/96/20/519759620.db2.gz DMAGJPZUNXCBCK-QBEKEKFNSA-N 0 2 397.456 3.202 40 30 GGEBLN CC(=O)Oc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(C)C1=O ZINC000004957300 519759623 /nfs/dbraw/zinc/75/96/23/519759623.db2.gz DMAGJPZUNXCBCK-QBEKEKFNSA-N 0 2 397.456 3.202 40 30 GGEBLN Cc1cc(C(=O)C[C@H]2SC(=NN=Cc3ccco3)NC2=O)ccc1Cl ZINC000016754616 526216401 /nfs/dbraw/zinc/21/64/01/526216401.db2.gz LENJJUHTEOIFTG-VTNJTDAWSA-N 0 2 375.837 3.436 40 30 GGEBLN Cc1cc(C(=O)CC2SC(=NN=Cc3ccco3)NC2=O)ccc1Cl ZINC000016754616 526216410 /nfs/dbraw/zinc/21/64/10/526216410.db2.gz LENJJUHTEOIFTG-VTNJTDAWSA-N 0 2 375.837 3.436 40 30 GGEBLN N#C[C@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000019819349 526512244 /nfs/dbraw/zinc/51/22/44/526512244.db2.gz DGJRJCDPPXOSJR-HUUCEWRRSA-N 0 2 391.818 3.391 40 30 GGEBLN N#CC1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000019819349 526512247 /nfs/dbraw/zinc/51/22/47/526512247.db2.gz DGJRJCDPPXOSJR-HUUCEWRRSA-N 0 2 391.818 3.391 40 30 GGEBLN C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408799967 526823182 /nfs/dbraw/zinc/82/31/82/526823182.db2.gz MDLRFKQJHFEVOV-SFQUDFHCSA-N 0 2 392.411 3.235 40 30 GGEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000408811567 526834047 /nfs/dbraw/zinc/83/40/47/526834047.db2.gz NYCJQNAOXFZYQP-XMHGGMMESA-N 0 2 392.411 3.317 40 30 GGEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1 ZINC000225810840 527014629 /nfs/dbraw/zinc/01/46/29/527014629.db2.gz DHHQHUXFUWPBLS-UHFFFAOYSA-N 0 2 392.325 3.380 40 30 GGEBLN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000408988792 527091436 /nfs/dbraw/zinc/09/14/36/527091436.db2.gz RPSLPZJDVXVBFG-BOPFTXTBSA-N 0 2 394.814 3.327 40 30 GGEBLN C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000408812686 527106517 /nfs/dbraw/zinc/10/65/17/527106517.db2.gz SYWMXARSWNODEJ-FOWTUZBSSA-N 0 2 380.787 3.018 40 30 GGEBLN O=C(CC1S/C(=N\N=C\C=C\c2ccccc2)NC1=O)Nc1ccccc1 ZINC000002546191 527186124 /nfs/dbraw/zinc/18/61/24/527186124.db2.gz MVBXEZFORJPHIC-WFZXIQFPSA-N 0 2 378.457 3.302 40 30 GGEBLN O=C(C[C@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O)Nc1ccccc1 ZINC000002546191 527186145 /nfs/dbraw/zinc/18/61/45/527186145.db2.gz MVBXEZFORJPHIC-WFZXIQFPSA-N 0 2 378.457 3.302 40 30 GGEBLN O=C(C[C@H]1SC(=NN=Cc2ccco2)NC1=O)c1ccc2c(c1)CCCC2 ZINC000016754169 527186356 /nfs/dbraw/zinc/18/63/56/527186356.db2.gz ACVOJCDZLNHLEV-AGKWGAAGSA-N 0 2 381.457 3.353 40 30 GGEBLN O=C(CC1SC(=NN=Cc2ccco2)NC1=O)c1ccc2c(c1)CCCC2 ZINC000016754169 527186362 /nfs/dbraw/zinc/18/63/62/527186362.db2.gz ACVOJCDZLNHLEV-AGKWGAAGSA-N 0 2 381.457 3.353 40 30 GGEBLN CCOc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408534509 528485365 /nfs/dbraw/zinc/48/53/65/528485365.db2.gz MFYQGBZFTXLIAR-MRXNPFEDSA-N 0 2 385.807 3.340 40 30 GGEBLN C=CC/N=C1/NC(=O)C(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S1 ZINC000006904927 564229207 /nfs/dbraw/zinc/22/92/07/564229207.db2.gz QRUWFUMVQIDIQE-NSHDSACASA-N 0 2 391.802 3.461 40 30 GGEBLN C=CC/N=C1/NC(=O)[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S1 ZINC000006904927 564229209 /nfs/dbraw/zinc/22/92/09/564229209.db2.gz QRUWFUMVQIDIQE-NSHDSACASA-N 0 2 391.802 3.461 40 30 GGEBLN C#CCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000002254382 570252737 /nfs/dbraw/zinc/25/27/37/570252737.db2.gz GBLAHGAVOQZQQV-PDGQHHTCSA-N 0 2 387.370 3.080 40 30 GGEBLN CCOC(=O)c1cc(C#N)c(SCc2cc3c(cc2Cl)OCO3)[nH]c1=O ZINC000016687747 570494775 /nfs/dbraw/zinc/49/47/75/570494775.db2.gz VVLHSTSXDSVZQG-UHFFFAOYSA-N 0 2 392.820 3.098 40 30 GGEBLN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000059135205 570650313 /nfs/dbraw/zinc/65/03/13/570650313.db2.gz RITYLIWWUYPYQX-LFIBNONCSA-N 0 2 394.358 3.353 40 30 GGEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC ZINC000006479408 570743649 /nfs/dbraw/zinc/74/36/49/570743649.db2.gz TUUGUFSSEJKQLX-FOWTUZBSSA-N 0 2 392.411 3.235 40 30 GGEBLN C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cc2[nH]c1=S ZINC000003630104 1398375440 /nfs/dbraw/zinc/37/54/40/1398375440.db2.gz XWXBANLLPQRWBC-UHFFFAOYSA-N 0 2 397.456 3.141 40 30 GGEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cc(Cl)ccc3C#N)C2=O)cc1 ZINC000408536249 231053393 /nfs/dbraw/zinc/05/33/93/231053393.db2.gz QRQIEZMHKMGLSN-OAHLLOKOSA-N 0 2 380.791 3.122 40 30 GGEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCc1ccccc1 ZINC000408537817 231054898 /nfs/dbraw/zinc/05/48/98/231054898.db2.gz XJYLCVLMDKMRTO-QHBIDGPYSA-N 0 2 389.333 3.175 40 30 GGEBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)cc1 ZINC000408982633 529662601 /nfs/dbraw/zinc/66/26/01/529662601.db2.gz IOPUOTZVUZMNTR-UYRXBGFRSA-N 0 2 398.422 3.394 40 30 GGEBLN CCOC(=O)c1cc(C#N)c(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O ZINC000016687744 207076132 /nfs/dbraw/zinc/07/61/32/207076132.db2.gz CENLEHWPYNAVMG-UHFFFAOYSA-N 0 2 376.821 3.052 40 30 GGEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3cccc4ccccc43)C2=O)cc1 ZINC000408537516 533996829 /nfs/dbraw/zinc/99/68/29/533996829.db2.gz VVSPYXBCOZLMQR-GOSISDBHSA-N 0 2 387.395 3.450 40 30 GGEBLN CC[NH+]=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000103458532 521509697 /nfs/dbraw/zinc/50/96/97/521509697.db2.gz YUBGAOXCNWKCOC-INIZCTEOSA-N 0 2 397.456 3.047 40 30 GGEBLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(NN=Cc3ccccc3[N+](=O)[O-])cc21 ZINC000033409579 523348655 /nfs/dbraw/zinc/34/86/55/523348655.db2.gz GAIDPETYEYWZET-NKVSQWTQSA-N 0 2 398.350 3.213 40 30 GGEBLN Cc1cccc(/N=C2/SC(CC(=O)Nc3ccccc3[N+](=O)[O-])C(=O)N2C)c1 ZINC000101650863 524156574 /nfs/dbraw/zinc/15/65/74/524156574.db2.gz BKLDMCNFKSGFCV-ZBBYCGENSA-N 0 2 398.444 3.493 40 30 GGEBLN Cc1cccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3[N+](=O)[O-])C(=O)N2C)c1 ZINC000101650863 524156583 /nfs/dbraw/zinc/15/65/83/524156583.db2.gz BKLDMCNFKSGFCV-ZBBYCGENSA-N 0 2 398.444 3.493 40 30 GGEBLN Cc1ccccc1/N=C1/SC(CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C ZINC000100261297 525041835 /nfs/dbraw/zinc/04/18/35/525041835.db2.gz VSBQJPRYHQRSAT-QQMHEVNUSA-N 0 2 398.444 3.493 40 30 GGEBLN Cc1ccccc1/N=C1/S[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C ZINC000100261297 525041848 /nfs/dbraw/zinc/04/18/48/525041848.db2.gz VSBQJPRYHQRSAT-QQMHEVNUSA-N 0 2 398.444 3.493 40 30 GGEBLN N#C[C@@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1 ZINC000019819355 526497628 /nfs/dbraw/zinc/49/76/28/526497628.db2.gz DGJRJCDPPXOSJR-GJZGRUSLSA-N 0 2 391.818 3.391 40 30 GGEBLN N#CC1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1 ZINC000019819355 526497637 /nfs/dbraw/zinc/49/76/37/526497637.db2.gz DGJRJCDPPXOSJR-GJZGRUSLSA-N 0 2 391.818 3.391 40 30 GGEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1 ZINC000408800592 527092187 /nfs/dbraw/zinc/09/21/87/527092187.db2.gz PZVZCRYOLYMTDK-NTCAYCPXSA-N 0 2 380.787 3.018 40 30 GGEBLN C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408804096 527106320 /nfs/dbraw/zinc/10/63/20/527106320.db2.gz VSGKHGZNVMVSFH-SFQUDFHCSA-N 0 2 394.814 3.327 40 30 GGEBLN C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000408805063 527124668 /nfs/dbraw/zinc/12/46/68/527124668.db2.gz CXPZZUCZJOGGCT-WYMLVPIESA-N 0 2 380.787 3.018 40 30 GGEBLN C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2C)C1=O ZINC000408801740 527124959 /nfs/dbraw/zinc/12/49/59/527124959.db2.gz BHDOBLJSXGRNFT-NTCAYCPXSA-N 0 2 394.814 3.327 40 30 GGEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1O ZINC000408847987 527227375 /nfs/dbraw/zinc/22/73/75/527227375.db2.gz OTRWHADIUVZICV-LDADJPATSA-N 0 2 376.412 3.404 40 30 GGEBLN C=CCc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(OCC)c1OCC ZINC000409321806 527228985 /nfs/dbraw/zinc/22/89/85/527228985.db2.gz UWVNAWPSVYKDIS-HJWRWDBZSA-N 0 2 387.392 3.492 40 30 GGEBLN Cc1n[nH]c(=S)n1N=Cc1cc(Br)cc(Br)c1O ZINC000005410214 564215842 /nfs/dbraw/zinc/21/58/42/564215842.db2.gz GQEPTUZGAMNPEP-YIXHJXPBSA-N 0 2 392.076 3.362 40 30 GGEBLN CC(C)C/N=C1/NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1 ZINC000007883468 564242519 /nfs/dbraw/zinc/24/25/19/564242519.db2.gz ZLHARVOKLDVNMX-GFCCVEGCSA-N 0 2 384.299 3.021 40 30 GGEBLN CC(C)C/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1 ZINC000007883468 564242527 /nfs/dbraw/zinc/24/25/27/564242527.db2.gz ZLHARVOKLDVNMX-GFCCVEGCSA-N 0 2 384.299 3.021 40 30 GGEBLN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000002947687 570547352 /nfs/dbraw/zinc/54/73/52/570547352.db2.gz KJPBROKPUKJOAZ-ATVHPVEESA-N 0 2 380.787 3.018 40 30 GGEBLN C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408935082 570686776 /nfs/dbraw/zinc/68/67/76/570686776.db2.gz GLQWNGYFOUARCA-ATVHPVEESA-N 0 2 380.787 3.018 40 30 GGEBLN COc1ccc(/C=N/N=C2/SCC(=O)N2/N=C/c2ccc(OC)cc2)cc1 ZINC000100365933 1410437569 /nfs/dbraw/zinc/43/75/69/1410437569.db2.gz IBMRYFMTGCUBAX-XDKUGCCVSA-N 0 2 382.445 3.003 40 30 GGEBLN COc1ccc(/C=N/N=C2\SCC(=O)N2/N=C/c2ccc(OC)cc2)cc1 ZINC000100365937 231006695 /nfs/dbraw/zinc/00/66/95/231006695.db2.gz IBMRYFMTGCUBAX-DGHFAGPFSA-N 0 2 382.445 3.003 40 30 GGEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1 ZINC000408530404 231051829 /nfs/dbraw/zinc/05/18/29/231051829.db2.gz FGNJSQXFAQJCEA-CQSZACIVSA-N 0 2 375.306 3.307 40 30 GGEBLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)c1 ZINC000409378741 231197312 /nfs/dbraw/zinc/19/73/12/231197312.db2.gz QZOWKIWBWQSIHO-LDADJPATSA-N 0 2 384.395 3.140 40 30 GGEBLN CN(C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408533735 529783401 /nfs/dbraw/zinc/78/34/01/529783401.db2.gz KPJTVRLUYFVTKB-MRXNPFEDSA-N 0 2 384.823 3.008 40 30 GGEBLN C/C(=N\c1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(O)cc1O ZINC000101670098 518472034 /nfs/dbraw/zinc/47/20/34/518472034.db2.gz KCRZGVZOMQPCHV-YBFXNURJSA-N 0 2 389.458 3.496 40 30 GGEBLN CC(=O)Oc1ccc(C)cc1NC(=O)CC1S/C(=N\c2ccccc2)NC1=O ZINC000006195965 519758840 /nfs/dbraw/zinc/75/88/40/519758840.db2.gz WGCVMAKBWUUBTQ-QGZVFWFLSA-N 0 2 397.456 3.168 40 30 GGEBLN CC(=O)Oc1ccc(C)cc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)NC1=O ZINC000006195965 519758843 /nfs/dbraw/zinc/75/88/43/519758843.db2.gz WGCVMAKBWUUBTQ-QGZVFWFLSA-N 0 2 397.456 3.168 40 30 GGEBLN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000019287948 520509348 /nfs/dbraw/zinc/50/93/48/520509348.db2.gz AEFBQAZZYUSLKX-QGZVFWFLSA-N 0 2 386.404 3.222 40 30 GGEBLN COc1ccc(C(=O)[C@H](CCC(=O)C=Cc2ccccc2)S(C)(=O)=O)cc1 ZINC000017139543 523777674 /nfs/dbraw/zinc/77/76/74/523777674.db2.gz PCXUKZBEDIBADR-WUQYLLKWSA-N 0 2 386.469 3.354 40 30 GGEBLN COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2Cl)cc1 ZINC000003271812 523966744 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564309868 /nfs/dbraw/zinc/30/98/68/564309868.db2.gz QGKFYDOWIJSUEW-CQSZACIVSA-N 0 2 377.853 3.358 40 30 GGEBLN O=C1NC(=O)N(c2ccccc2)C(=O)C1=NNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005900776 570461004 /nfs/dbraw/zinc/46/10/04/570461004.db2.gz MHFYCOYPMDAVNI-DEDYPNTBSA-N 0 2 387.739 3.139 40 30 GGEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccccc1C(F)(F)F ZINC000408538179 231055586 /nfs/dbraw/zinc/05/55/86/231055586.db2.gz YYNMKJQHBMARCW-JTQLQIEISA-N 0 2 393.296 3.446 40 30 GGEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1F ZINC000408531890 231052781 /nfs/dbraw/zinc/05/27/81/231052781.db2.gz HKVKWKPOWQZTKS-GFCCVEGCSA-N 0 2 393.296 3.446 40 30 GGEBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC#N)cc3)C2=O)cc1Cl ZINC000408981324 231141174 /nfs/dbraw/zinc/14/11/74/231141174.db2.gz ASNDRGKXNKSBMT-YBEGLDIGSA-N 0 2 395.802 3.217 40 30 GGEBLN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(CC#N)c3ccccc23)C1=O ZINC000409379078 529586717 /nfs/dbraw/zinc/58/67/17/529586717.db2.gz VDNKLECFRVTOIJ-QGOAFFKASA-N 0 2 398.422 3.394 40 30 GGEBLN O=[N+]([O-])c1ccc(C=Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000002489775 220538806 /nfs/dbraw/zinc/53/88/06/220538806.db2.gz LLJFRSRPDMCODN-WOJGMQOQSA-N 0 2 388.430 3.025 40 30 GGEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3cccc4ccccc43)C2=O)c1 ZINC000408536094 533575011 /nfs/dbraw/zinc/57/50/11/533575011.db2.gz PRCCIJWRLCXRAA-GOSISDBHSA-N 0 2 387.395 3.450 40 30 GGEBLN CC/N=C1\SC(CC(=O)Nc2ccccc2Br)C(=O)N1CC ZINC000102420461 520209159 /nfs/dbraw/zinc/20/91/59/520209159.db2.gz MQNDRSWZOKKFBT-UWENYHRYSA-N 0 2 384.299 3.118 40 30 GGEBLN CC/N=C1\S[C@H](CC(=O)Nc2ccccc2Br)C(=O)N1CC ZINC000102420461 520209165 /nfs/dbraw/zinc/20/91/65/520209165.db2.gz MQNDRSWZOKKFBT-UWENYHRYSA-N 0 2 384.299 3.118 40 30 GGEBLN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000019287945 520509333 /nfs/dbraw/zinc/50/93/33/520509333.db2.gz AEFBQAZZYUSLKX-KRWDZBQOSA-N 0 2 386.404 3.222 40 30 GGEBLN CCn1c(=O)c(/C=N/NC(=S)Nc2ccc(OC)cc2)c(O)c2ccccc21 ZINC000100192962 523098464 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GGEBLN Cc1cc(C(=O)CC2SC(=NN=Cc3ccco3)NC2=O)ccc1Cl ZINC000016754613 526215885 /nfs/dbraw/zinc/21/58/85/526215885.db2.gz LENJJUHTEOIFTG-OMPOGXFXSA-N 0 2 375.837 3.436 40 30 GGEBLN C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408803902 526823646 /nfs/dbraw/zinc/82/36/46/526823646.db2.gz UOQLJPWAOIYVMI-LDADJPATSA-N 0 2 392.411 3.235 40 30 GGEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000408807162 526834268 /nfs/dbraw/zinc/83/42/68/526834268.db2.gz GKYJHYXUZKSXNU-GHRIWEEISA-N 0 2 392.411 3.317 40 30 GGEBLN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O ZINC000408802656 526892024 /nfs/dbraw/zinc/89/20/24/526892024.db2.gz ZYHRPQCBUUUIRP-LFIBNONCSA-N 0 2 398.802 3.277 40 30 GGEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(Cl)c2)s1 ZINC000225387810 527014355 /nfs/dbraw/zinc/01/43/55/527014355.db2.gz JDQWLSBAUFBAGJ-UHFFFAOYSA-N 0 2 377.900 3.279 40 30 GGEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1 ZINC000408816351 527092931 /nfs/dbraw/zinc/09/29/31/527092931.db2.gz YIZFCXUEOFFQPX-GZTJUZNOSA-N 0 2 394.814 3.327 40 30 GGEBLN C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408806521 527106951 /nfs/dbraw/zinc/10/69/51/527106951.db2.gz JMGULLHMHKTHDA-FOWTUZBSSA-N 0 2 394.814 3.327 40 30 GGEBLN O=C(CC1S/C(=N\CCc2ccccc2)NC1=O)Nc1ccc(F)cc1F ZINC000002631069 527144155 /nfs/dbraw/zinc/14/41/55/527144155.db2.gz ITOLAGMUIQCJFD-INIZCTEOSA-N 0 2 389.427 3.124 40 30 GGEBLN O=C(C[C@@H]1S/C(=N\CCc2ccccc2)NC1=O)Nc1ccc(F)cc1F ZINC000002631069 527144167 /nfs/dbraw/zinc/14/41/67/527144167.db2.gz ITOLAGMUIQCJFD-INIZCTEOSA-N 0 2 389.427 3.124 40 30 GGEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1O ZINC000408898882 527227882 /nfs/dbraw/zinc/22/78/82/527227882.db2.gz NBPPLXBGFLHULY-LDADJPATSA-N 0 2 376.412 3.404 40 30 GGEBLN Oc1c(Br)cc(C=NNc2ccccn2)c(O)c1Br ZINC000005332385 564215879 /nfs/dbraw/zinc/21/58/79/564215879.db2.gz WLIQAIUAXFADBW-OMCISZLKSA-N 0 2 387.031 3.464 40 30 GGEBLN COc1ccc(C(=O)[C@@H](CCC(=O)C=Cc2ccccc2)S(C)(=O)=O)cc1 ZINC000001582515 570265351 /nfs/dbraw/zinc/26/53/51/570265351.db2.gz PCXUKZBEDIBADR-OJLWIZQOSA-N 0 2 386.469 3.354 40 30 GGEBLN N#CCOc1ccccc1/C=C1\C(=O)NN(c2ccc(Cl)c(Cl)c2)C1=O ZINC000004714563 570397222 /nfs/dbraw/zinc/39/72/22/570397222.db2.gz LUAVPAOMDPCKPO-UKTHLTGXSA-N 0 2 388.210 3.357 40 30 GGEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)ccc1O ZINC000036076694 570553973 /nfs/dbraw/zinc/55/39/73/570553973.db2.gz MANHGENPWJYTJR-QGOAFFKASA-N 0 2 392.411 3.186 40 30 GGEBLN COc1ccccc1NC(=O)CC1S/C(=N\c2ccc(F)cc2)N(C)C1=O ZINC000004957295 570647069 /nfs/dbraw/zinc/64/70/69/570647069.db2.gz APMAFUSCZWLYPP-XOMICKMZSA-N 0 2 387.436 3.424 40 30 GGEBLN COc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(C)C1=O ZINC000004957295 570647074 /nfs/dbraw/zinc/64/70/74/570647074.db2.gz APMAFUSCZWLYPP-XOMICKMZSA-N 0 2 387.436 3.424 40 30 GGEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000059366695 570655621 /nfs/dbraw/zinc/65/56/21/570655621.db2.gz NEKDFUZVQKRRTR-VCHYOVAHSA-N 0 2 382.336 3.149 40 30 GGEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000059366695 570655625 /nfs/dbraw/zinc/65/56/25/570655625.db2.gz NEKDFUZVQKRRTR-VCHYOVAHSA-N 0 2 382.336 3.149 40 30 GGEBLN COCC/N=C1\NC(=O)C(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S1 ZINC000007882744 570678718 /nfs/dbraw/zinc/67/87/18/570678718.db2.gz ORYPEKPYNWHVMG-KRWDZBQOSA-N 0 2 399.472 3.042 40 30 GGEBLN COCC/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)S1 ZINC000007882744 570678724 /nfs/dbraw/zinc/67/87/24/570678724.db2.gz ORYPEKPYNWHVMG-KRWDZBQOSA-N 0 2 399.472 3.042 40 30 GGEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCc1ccccc1 ZINC000408537813 231055086 /nfs/dbraw/zinc/05/50/86/231055086.db2.gz XJYLCVLMDKMRTO-CEABSUDRSA-N 0 2 389.333 3.175 40 30 GGEBLN O=[N+]([O-])c1ccc(O)c(/N=C/c2cc(Br)c(N3CCOCC3)o2)c1 ZINC000408850641 231121948 /nfs/dbraw/zinc/12/19/48/231121948.db2.gz PZZXMPLQSUNOOE-RQZCQDPDSA-N 0 2 396.197 3.243 40 30 GGEBLN CN(C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408533730 529783224 /nfs/dbraw/zinc/78/32/24/529783224.db2.gz KPJTVRLUYFVTKB-INIZCTEOSA-N 0 2 384.823 3.008 40 30 GGEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3cccc4ccccc43)C2=O)c1 ZINC000408536095 533575001 /nfs/dbraw/zinc/57/50/01/533575001.db2.gz PRCCIJWRLCXRAA-SFHVURJKSA-N 0 2 387.395 3.450 40 30 GGEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cccc3ccccc32)C1=O ZINC000408530226 534132356 /nfs/dbraw/zinc/13/23/56/534132356.db2.gz DOUSKWYJMWIXNM-INIZCTEOSA-N 0 2 387.395 3.450 40 30 GGEBLN CC/N=C1\SC(CC(=O)Nc2ccccc2Br)C(=O)N1CC ZINC000102420459 520208878 /nfs/dbraw/zinc/20/88/78/520208878.db2.gz MQNDRSWZOKKFBT-JTFSYWPOSA-N 0 2 384.299 3.118 40 30 GGEBLN CC/N=C1\S[C@@H](CC(=O)Nc2ccccc2Br)C(=O)N1CC ZINC000102420459 520208897 /nfs/dbraw/zinc/20/88/97/520208897.db2.gz MQNDRSWZOKKFBT-JTFSYWPOSA-N 0 2 384.299 3.118 40 30 GGEBLN CC[NH+]=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000006708758 521509987 /nfs/dbraw/zinc/50/99/87/521509987.db2.gz YUBGAOXCNWKCOC-MRXNPFEDSA-N 0 2 397.456 3.047 40 30 GGEBLN Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1)CCCC3 ZINC000408719116 534715592 /nfs/dbraw/zinc/71/55/92/534715592.db2.gz FHLTYUGPLSNZQZ-DJKKODMXSA-N 0 2 384.417 3.141 40 30 GGEBLN COc1ccc(C(=O)[C@@H](CCC(=O)C=Cc2ccccc2)S(C)(=O)=O)cc1 ZINC000017139541 523776569 /nfs/dbraw/zinc/77/65/69/523776569.db2.gz PCXUKZBEDIBADR-NHHWLVAYSA-N 0 2 386.469 3.354 40 30 GGEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2cc(Cl)ccc2C#N)C1=O ZINC000408529923 534821818 /nfs/dbraw/zinc/82/18/18/534821818.db2.gz DKLTVKPJRDDACV-CQSZACIVSA-N 0 2 380.791 3.122 40 30 GGEBLN Cc1ccccc1/N=C1/SC(CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C ZINC000100261302 525041493 /nfs/dbraw/zinc/04/14/93/525041493.db2.gz VSBQJPRYHQRSAT-YGCDDZCOSA-N 0 2 398.444 3.493 40 30 GGEBLN Cc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C ZINC000100261302 525041506 /nfs/dbraw/zinc/04/15/06/525041506.db2.gz VSBQJPRYHQRSAT-YGCDDZCOSA-N 0 2 398.444 3.493 40 30 GGEBLN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1 ZINC000408885255 526833190 /nfs/dbraw/zinc/83/31/90/526833190.db2.gz YRMQVZZYPOFRHW-JXAWBTAJSA-N 0 2 376.412 3.480 40 30 GGEBLN C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(CC)cc2)C1=O ZINC000408801088 526922279 /nfs/dbraw/zinc/92/22/79/526922279.db2.gz SOULNBASIWNBSV-NBVRZTHBSA-N 0 2 376.412 3.480 40 30 GGEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Cl ZINC000408802023 527092085 /nfs/dbraw/zinc/09/20/85/527092085.db2.gz YACNXMDNCPBPBJ-LFIBNONCSA-N 0 2 394.814 3.327 40 30 GGEBLN C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)c1 ZINC000408940111 527117059 /nfs/dbraw/zinc/11/70/59/527117059.db2.gz UDYJRBXBJWHOJX-VBKFSLOCSA-N 0 2 394.814 3.327 40 30 GGEBLN C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c1 ZINC000408937701 527117505 /nfs/dbraw/zinc/11/75/05/527117505.db2.gz OESXRHHRXPTXJE-BOPFTXTBSA-N 0 2 380.787 3.018 40 30 GGEBLN C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408809857 527124813 /nfs/dbraw/zinc/12/48/13/527124813.db2.gz SICCRKYEJPSKGU-FOWTUZBSSA-N 0 2 380.787 3.018 40 30 GGEBLN C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(N(C)C)cc3C)cc2[nH]c1=S ZINC000040111675 527334197 /nfs/dbraw/zinc/33/41/97/527334197.db2.gz XQYZFMWEYPABDP-UHFFFAOYSA-N 0 2 394.500 3.498 40 30 GGEBLN C=CCNC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=[NH+]CCc3ccc(C)cc32)C1 ZINC000049590549 560083455 /nfs/dbraw/zinc/08/34/55/560083455.db2.gz DKLSWYAOZNPMJW-ROUUACIJSA-N 0 2 383.492 3.039 40 30 biogenic,in-vitro GGEBLN C=CC/N=C1/NC(=O)C(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S1 ZINC000006904930 564229348 /nfs/dbraw/zinc/22/93/48/564229348.db2.gz QRUWFUMVQIDIQE-LLVKDONJSA-N 0 2 391.802 3.461 40 30 GGEBLN C=CC/N=C1/NC(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S1 ZINC000006904930 564229349 /nfs/dbraw/zinc/22/93/49/564229349.db2.gz QRUWFUMVQIDIQE-LLVKDONJSA-N 0 2 391.802 3.461 40 30 GGEBLN O=C1/C(=C/c2ccco2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000016669835 564295164 /nfs/dbraw/zinc/29/51/64/564295164.db2.gz VCJMXDFHKLFCBM-QBZWNVLOSA-N 0 2 375.387 3.129 40 30 GGEBLN O=C(CC1S/C(=N/c2cccc(O)c2)NC1=O)Nc1ccc(Cl)cc1 ZINC000016712589 564295973 /nfs/dbraw/zinc/29/59/73/564295973.db2.gz RLJSJTNXRFDXBJ-AWEZNQCLSA-N 0 2 375.837 3.294 40 30 GGEBLN O=C(C[C@@H]1S/C(=N/c2cccc(O)c2)NC1=O)Nc1ccc(Cl)cc1 ZINC000016712589 564295983 /nfs/dbraw/zinc/29/59/83/564295983.db2.gz RLJSJTNXRFDXBJ-AWEZNQCLSA-N 0 2 375.837 3.294 40 30 GGEBLN Cc1ccc(NC(=O)CC2S/C(=N\Cc3ccco3)NC2=O)cc1Cl ZINC000021224325 564309911 /nfs/dbraw/zinc/30/99/11/564309911.db2.gz QGKFYDOWIJSUEW-AWEZNQCLSA-N 0 2 377.853 3.358 40 30 GGEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\Cc3ccco3)NC2=O)cc1Cl ZINC000021224325 564309915 /nfs/dbraw/zinc/30/99/15/564309915.db2.gz QGKFYDOWIJSUEW-AWEZNQCLSA-N 0 2 377.853 3.358 40 30 GGEBLN Cc1ccc(NC(=O)CC2S/C(=N/C3CCCCC3)NC2=O)c([N+](=O)[O-])c1 ZINC000021133063 570288416 /nfs/dbraw/zinc/28/84/16/570288416.db2.gz IITFWXBRWFKUET-HNNXBMFYSA-N 0 2 390.465 3.152 40 30 GGEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/C3CCCCC3)NC2=O)c([N+](=O)[O-])c1 ZINC000021133063 570288417 /nfs/dbraw/zinc/28/84/17/570288417.db2.gz IITFWXBRWFKUET-HNNXBMFYSA-N 0 2 390.465 3.152 40 30 GGEBLN O=C1Nc2ccccc2/C1=N\c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000022911964 570333670 /nfs/dbraw/zinc/33/36/70/570333670.db2.gz IENXPWLDDAEWSQ-UHFFFAOYSA-N 0 2 384.442 3.017 40 30 in-vitro GGEBLN CC[NH+]1CCN(c2ccc(C(=O)/C=C/c3ccc([O-])c([N+](=O)[O-])c3)cc2F)CC1 ZINC000016389391 570378934 /nfs/dbraw/zinc/37/89/34/570378934.db2.gz HDAXMJJPJPYLPN-XVNBXDOJSA-N 0 2 399.422 3.478 40 30 GGEBLN COc1ccccc1NC(=O)CC1S/C(=N\c2ccc(F)cc2)N(C)C1=O ZINC000004957296 570647060 /nfs/dbraw/zinc/64/70/60/570647060.db2.gz APMAFUSCZWLYPP-BSBNDGSWSA-N 0 2 387.436 3.424 40 30 GGEBLN COc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(C)C1=O ZINC000004957296 570647064 /nfs/dbraw/zinc/64/70/64/570647064.db2.gz APMAFUSCZWLYPP-BSBNDGSWSA-N 0 2 387.436 3.424 40 30 GGEBLN C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)c1 ZINC000408934169 570686740 /nfs/dbraw/zinc/68/67/40/570686740.db2.gz CRZRKJSTJYOAKM-BOPFTXTBSA-N 0 2 394.814 3.327 40 30 GGEBLN COc1ccccc1C/N=C1\NC(=O)C(CC(=O)Nc2ccccc2C)S1 ZINC000013069812 570820639 /nfs/dbraw/zinc/82/06/39/570820639.db2.gz VVYBCEMJQNFBRT-KRWDZBQOSA-N 0 2 383.473 3.120 40 30 GGEBLN COc1ccccc1C/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C)S1 ZINC000013069812 570820641 /nfs/dbraw/zinc/82/06/41/570820641.db2.gz VVYBCEMJQNFBRT-KRWDZBQOSA-N 0 2 383.473 3.120 40 30 GGEBLN COc1ccccc1C/N=C1\NC(=O)C(CC(=O)Nc2ccccc2C)S1 ZINC000013069810 570820658 /nfs/dbraw/zinc/82/06/58/570820658.db2.gz VVYBCEMJQNFBRT-QGZVFWFLSA-N 0 2 383.473 3.120 40 30 GGEBLN COc1ccccc1C/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C)S1 ZINC000013069810 570820660 /nfs/dbraw/zinc/82/06/60/570820660.db2.gz VVYBCEMJQNFBRT-QGZVFWFLSA-N 0 2 383.473 3.120 40 30 GGEBLN CC1=NN(c2ccccc2)C(=O)C1C=NN(C)C(=S)NCc1ccccc1 ZINC000003039689 1398326096 /nfs/dbraw/zinc/32/60/96/1398326096.db2.gz NZSDNYYMCMRPJD-HYARGMPZSA-N 0 2 379.489 3.227 40 30 GGEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C=NN(C)C(=S)NCc1ccccc1 ZINC000003039689 1398326105 /nfs/dbraw/zinc/32/61/05/1398326105.db2.gz NZSDNYYMCMRPJD-HYARGMPZSA-N 0 2 379.489 3.227 40 30 GGEBLN COCC/N=C1\NC(=O)C(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S1 ZINC000007882745 230858379 /nfs/dbraw/zinc/85/83/79/230858379.db2.gz ORYPEKPYNWHVMG-QGZVFWFLSA-N 0 2 399.472 3.042 40 30 GGEBLN COCC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)S1 ZINC000007882745 230858382 /nfs/dbraw/zinc/85/83/82/230858382.db2.gz ORYPEKPYNWHVMG-QGZVFWFLSA-N 0 2 399.472 3.042 40 30 GGEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1 ZINC000408530401 231051903 /nfs/dbraw/zinc/05/19/03/231051903.db2.gz FGNJSQXFAQJCEA-AWEZNQCLSA-N 0 2 375.306 3.307 40 30 GGEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3cc(Cl)ccc3C#N)C2=O)c1 ZINC000408533142 231052471 /nfs/dbraw/zinc/05/24/71/231052471.db2.gz JLAYIPQCMUFLFS-OAHLLOKOSA-N 0 2 380.791 3.122 40 30 GGEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccc(F)cc1 ZINC000408534168 231052951 /nfs/dbraw/zinc/05/29/51/231052951.db2.gz LOVLSBYBNKUZFJ-CQSZACIVSA-N 0 2 393.296 3.446 40 30 GGEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCc1ccccc1 ZINC000408537815 231055052 /nfs/dbraw/zinc/05/50/52/231055052.db2.gz XJYLCVLMDKMRTO-FCBDRWCKSA-N 0 2 389.333 3.175 40 30 GGEBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)cc1C ZINC000408845184 231120836 /nfs/dbraw/zinc/12/08/36/231120836.db2.gz LMRBPGDSBZMFFV-XDHOZWIPSA-N 0 2 398.422 3.448 40 30 GGEBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC#N)C2=O)cc1Cl ZINC000408986414 231141605 /nfs/dbraw/zinc/14/16/05/231141605.db2.gz CFICWVXSEICUDC-GDNBJRDFSA-N 0 2 395.802 3.217 40 30 GGEBLN N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O ZINC000409167478 231173711 /nfs/dbraw/zinc/17/37/11/231173711.db2.gz MHJTYQIPGZDOCL-LZYBPNLTSA-N 0 2 381.369 3.409 40 30 GGEBLN N#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N1c1ccccc1 ZINC000002772603 209116298 /nfs/dbraw/zinc/11/62/98/209116298.db2.gz XOIQIRWDFDPGSR-RVDMUPIBSA-N 0 2 398.216 3.449 40 30 GGEBLN C=CCNC(=S)N/N=C(\C)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100643610 518948572 /nfs/dbraw/zinc/94/85/72/518948572.db2.gz KJKMLCYREVSYBB-OEAKJJBVSA-N 0 2 392.484 3.070 40 30 GGEBLN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC ZINC000408868142 526832829 /nfs/dbraw/zinc/83/28/29/526832829.db2.gz NMKUODAGJWBFRQ-KAMYIIQDSA-N 0 2 396.374 3.066 40 30 GGEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC ZINC000408803753 526833943 /nfs/dbraw/zinc/83/39/43/526833943.db2.gz TULGLAVXGPCZEZ-SFQUDFHCSA-N 0 2 392.411 3.235 40 30 GGEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Cl ZINC000408812839 526834202 /nfs/dbraw/zinc/83/42/02/526834202.db2.gz XITNLFCMHQPIAT-XNTDXEJSSA-N 0 2 398.802 3.277 40 30 GGEBLN C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000408808561 526921681 /nfs/dbraw/zinc/92/16/81/526921681.db2.gz JJNNEGBVSDQUHO-NBVRZTHBSA-N 0 2 392.411 3.317 40 30 GGEBLN C=CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccccc2CC)C1=O ZINC000408871703 526922382 /nfs/dbraw/zinc/92/23/82/526922382.db2.gz ZFCMXBNTXSAGLD-VKAVYKQESA-N 0 2 376.412 3.480 40 30 GGEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000408803773 527092280 /nfs/dbraw/zinc/09/22/80/527092280.db2.gz AHTDHZYSZWXPDJ-GZTJUZNOSA-N 0 2 380.787 3.018 40 30 GGEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1Cl ZINC000408807718 527092385 /nfs/dbraw/zinc/09/23/85/527092385.db2.gz OMCHLJNCAVLUKV-RVDMUPIBSA-N 0 2 394.814 3.327 40 30 GGEBLN C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000408803919 527124879 /nfs/dbraw/zinc/12/48/79/527124879.db2.gz UTRQAPWMTYPPMN-LFIBNONCSA-N 0 2 394.814 3.327 40 30 GGEBLN CC/N=C1/SC(CC(=O)Nc2ccccc2Br)C(=O)N1CC ZINC000005705702 564218342 /nfs/dbraw/zinc/21/83/42/564218342.db2.gz MQNDRSWZOKKFBT-OPGVCCBYSA-N 0 2 384.299 3.118 40 30 GGEBLN CC/N=C1/S[C@H](CC(=O)Nc2ccccc2Br)C(=O)N1CC ZINC000005705702 564218345 /nfs/dbraw/zinc/21/83/45/564218345.db2.gz MQNDRSWZOKKFBT-OPGVCCBYSA-N 0 2 384.299 3.118 40 30 GGEBLN 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GGEBLN C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000408803115 527106394 /nfs/dbraw/zinc/10/63/94/527106394.db2.gz LJYQNXNEVZJRJH-SFQUDFHCSA-N 0 2 394.814 3.327 40 30 GGEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1O ZINC000408856953 527229360 /nfs/dbraw/zinc/22/93/60/527229360.db2.gz LWCKMXKGZKCHJH-SFQUDFHCSA-N 0 2 392.411 3.186 40 30 GGEBLN O=[N+]([O-])c1cccc(/C=N/N=C/c2cccc(I)c2)c1O ZINC000036233980 527384863 /nfs/dbraw/zinc/38/48/63/527384863.db2.gz MYZFOOXDMYGHCC-GONBZBRSSA-N 0 2 395.156 3.358 40 30 GGEBLN CCOc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408534507 528484611 /nfs/dbraw/zinc/48/46/11/528484611.db2.gz MFYQGBZFTXLIAR-INIZCTEOSA-N 0 2 385.807 3.340 40 30 GGEBLN COc1ccc(C(=O)[C@H](CCC(=O)C=Cc2ccccc2)S(C)(=O)=O)cc1 ZINC000001582517 570265298 /nfs/dbraw/zinc/26/52/98/570265298.db2.gz PCXUKZBEDIBADR-ZBWUASRJSA-N 0 2 386.469 3.354 40 30 GGEBLN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(CC#N)c3ccccc23)C1=O ZINC000006422574 570743213 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