smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(OC)c([O-])c(OC)c2)C1=O ZINC000006378639 194424938 /nfs/dbraw/zinc/42/49/38/194424938.db2.gz JZBMBKNHMQGWKG-PDGQHHTCSA-N -1 3 457.504 3.962 50 30 JHEAHM C[C@@H](Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000012630959 195063166 /nfs/dbraw/zinc/06/31/66/195063166.db2.gz GLTIUKOQBGDWFA-QGZVFWFLSA-N -1 3 492.557 3.959 50 30 JHEAHM COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C([O-])=C(C(=O)C3CC3)[C@H]2c2cc(C)ccc2C)c1 ZINC000058306449 195376763 /nfs/dbraw/zinc/37/67/63/195376763.db2.gz HJSRPRSAVMJJJG-OAQYLSRUSA-N -1 3 463.486 3.756 50 30 JHEAHM COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(=O)C(=C([O-])C3CC3)[C@H]2c2cc(C)ccc2C)c1 ZINC000058306449 195376765 /nfs/dbraw/zinc/37/67/65/195376765.db2.gz HJSRPRSAVMJJJG-OAQYLSRUSA-N -1 3 463.486 3.756 50 30 JHEAHM C=CCOC(=O)c1sc2[n-]c(CN(Cc3ccccc3)C[C@@H](O)COCC(C)C)nc(=O)c2c1C ZINC000036206780 518981203 /nfs/dbraw/zinc/98/12/03/518981203.db2.gz VXUFHFAVFRGLIE-HXUWFJFHSA-N -1 3 499.633 3.672 50 30 JHEAHM C=CCOc1c(Br)cc(Br)cc1/C=C1/SC([N-]C(C)=O)=NC1=O ZINC000012464535 519002469 /nfs/dbraw/zinc/00/24/69/519002469.db2.gz VPPHCMCZQGTONJ-WUXMJOGZSA-N -1 3 460.147 3.883 50 30 JHEAHM COc1cc(/C=N\c2ccc3c(c2)OCCOCCOCCOCCO3)cc(Br)c1[O-] ZINC000020615567 522011221 /nfs/dbraw/zinc/01/12/21/522011221.db2.gz TZSPRYFHYANYJI-IWIPYMOSSA-N -1 3 496.354 3.735 50 30 JHEAHM O=C1CCCC2=C1[C@H](c1cn(-c3ccccc3)nc1-c1cccs1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000004144336 526969938 /nfs/dbraw/zinc/96/99/38/526969938.db2.gz CAYITNCYQNKCTB-SFHVURJKSA-N -1 3 457.515 3.542 50 30 aggregator JHEAHM COc1cc(/C=N/N2C(=O)c3cccc4cccc(c43)C2=O)cc(I)c1[O-] ZINC000001206055 553932671 /nfs/dbraw/zinc/93/26/71/553932671.db2.gz PVZLCKFMCXUSSH-LSHDLFTRSA-N -1 3 472.238 3.789 50 30 JHEAHM COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cccc([O-])c3)c3nc4ccccc4nc32)cc1 ZINC000002247537 554112376 /nfs/dbraw/zinc/11/23/76/554112376.db2.gz QORVHAOJUZAARP-WKULSOCRSA-N -1 3 466.501 3.693 50 30 JHEAHM [O-]c1ccc2ccccc2c1CN=Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1 ZINC000008872966 554769717 /nfs/dbraw/zinc/76/97/17/554769717.db2.gz GWIKBZRWKFZZMB-WPWMEQJKSA-N -1 3 455.522 3.625 50 30 JHEAHM Nc1ccc(S(=O)(=O)N(Cc2cccc(Br)c2)CC2CCC(C(=O)N[O-])CC2)cc1 ZINC000009490823 555266834 /nfs/dbraw/zinc/26/68/34/555266834.db2.gz WOLZDLZDZLBPJC-UHFFFAOYSA-N -1 3 496.427 3.534 50 30 JHEAHM CCOc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020309069 555765710 /nfs/dbraw/zinc/76/57/10/555765710.db2.gz BYIDFSFKIYRMDP-OAQYLSRUSA-N -1 3 458.942 3.974 50 30 JHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC(C)C)c2)c([O-])c1 ZINC000020309712 555767389 /nfs/dbraw/zinc/76/73/89/555767389.db2.gz OXMXXRKQBVMVOE-QHCPKHFHSA-N -1 3 468.550 3.718 50 30 JHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccc(Cl)cc1 ZINC000020310175 555768000 /nfs/dbraw/zinc/76/80/00/555768000.db2.gz GQCJUGYVSNZERE-NRFANRHFSA-N -1 3 458.942 3.974 50 30 JHEAHM COc1cccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1O ZINC000018197770 556304468 /nfs/dbraw/zinc/30/44/68/556304468.db2.gz JFDPARCZVLHYJW-XCLFUZPHSA-N -1 3 463.490 3.805 50 30 JHEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(OC(F)(F)F)cc1 ZINC000018200286 556307966 /nfs/dbraw/zinc/30/79/66/556307966.db2.gz MKBYGLGQXHYGKT-ZBEGNZNMSA-N -1 3 475.448 3.982 50 30 JHEAHM COc1cccc(COc2ccc(/C=N\[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2OC)c1 ZINC000032577638 556445534 /nfs/dbraw/zinc/44/55/34/556445534.db2.gz SEFKWLRHQAWVAS-UCQKPKSFSA-N -1 3 471.491 3.503 50 30 JHEAHM COc1cc(/C=N\[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1F ZINC000032708261 556472996 /nfs/dbraw/zinc/47/29/96/556472996.db2.gz AWOQUNUCGASMOA-QRVIBDJDSA-N -1 3 459.455 3.634 50 30 JHEAHM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCC(C)C)c([O-])c2c1 ZINC000006296456 569588891 /nfs/dbraw/zinc/58/88/91/569588891.db2.gz ROVGLGVVERFZKJ-UHFFFAOYSA-N -1 3 453.564 3.685 50 30 JHEAHM COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(Cl)c([O-])c(OC)c1 ZINC000239235704 570049663 /nfs/dbraw/zinc/04/96/63/570049663.db2.gz WNOWJXMUURPORJ-XTDINYQCSA-N -1 3 477.941 3.619 50 30 JHEAHM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000004624616 194392876 /nfs/dbraw/zinc/39/28/76/194392876.db2.gz CUTMTLJXJBTKQG-QGZVFWFLSA-N -1 3 456.292 3.905 50 30 JHEAHM C[C@@H](Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000012630916 195062849 /nfs/dbraw/zinc/06/28/49/195062849.db2.gz NUNRAFZARCBRKS-GOSISDBHSA-N -1 3 498.605 3.792 50 30 JHEAHM C=CCOC[C@@H](O)CN(Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1)CC(C)C ZINC000036207697 128298587 /nfs/dbraw/zinc/29/85/87/128298587.db2.gz BFRANZKMFUKXEH-SFHVURJKSA-N -1 3 487.622 3.690 50 30 JHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102927181 130399453 /nfs/dbraw/zinc/39/94/53/130399453.db2.gz FZNNVGDLWLTKQO-WOOAAIBNSA-N -1 3 465.333 3.730 50 30 JHEAHM C#CCOC[C@@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1 ZINC000036207160 518298192 /nfs/dbraw/zinc/29/81/92/518298192.db2.gz NUKLQASDKLLVKH-SFHVURJKSA-N -1 3 469.607 3.519 50 30 JHEAHM O=C1c2ccccc2C(=O)C(N2CCN(c3ccccc3)CC2)=C1[N-]S(=O)(=O)c1cccs1 ZINC000006142887 527132158 /nfs/dbraw/zinc/13/21/58/527132158.db2.gz XPDLUZUSNQCVSX-DAFNUICNSA-N -1 3 479.583 3.823 50 30 JHEAHM Cc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(Cc3ccco3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002412274 554192979 /nfs/dbraw/zinc/19/29/79/554192979.db2.gz CMFDFRYAGPIMTO-JOCHJYFZSA-N -1 3 496.507 3.853 50 30 JHEAHM COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccc([O-])c3)c(=O)n21 ZINC000008425862 554580677 /nfs/dbraw/zinc/58/06/77/554580677.db2.gz XCPRMXDOFKHCJC-BLJGQIRFSA-N -1 3 470.550 3.692 50 30 JHEAHM CC(=O)n1c([O-])c(N=Nc2ccc(C(=O)Nc3ccccc3C)cc2[N+](=O)[O-])c2ccccc21 ZINC000008450158 554596274 /nfs/dbraw/zinc/59/62/74/554596274.db2.gz CHXHQRYPWDSXAO-HPNDGRJYSA-N -1 3 457.446 3.865 50 30 JHEAHM CC(=O)N1c2ccccc2C(=N[N-]c2ccc(C(=O)Nc3ccccc3C)cc2[N+](=O)[O-])C1=O ZINC000008450158 554596276 /nfs/dbraw/zinc/59/62/76/554596276.db2.gz CHXHQRYPWDSXAO-HPNDGRJYSA-N -1 3 457.446 3.865 50 30 JHEAHM [O-]c1ccc(Br)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000008872798 554769535 /nfs/dbraw/zinc/76/95/35/554769535.db2.gz DXODBCMUOZWOJU-HYARGMPZSA-N -1 3 460.380 3.766 50 30 JHEAHM [O-]c1ccc(Br)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008872798 554769536 /nfs/dbraw/zinc/76/95/36/554769536.db2.gz DXODBCMUOZWOJU-HYARGMPZSA-N -1 3 460.380 3.766 50 30 JHEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(\C)c2cccc(NC(=O)c3ccc(F)cc3)c2)c1 ZINC000020159663 555676665 /nfs/dbraw/zinc/67/66/65/555676665.db2.gz DEYAUAQYJOLDPK-CVKSISIWSA-N -1 3 471.510 3.798 50 30 JHEAHM CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020308980 555765312 /nfs/dbraw/zinc/76/53/12/555765312.db2.gz ZPANSVMHLQDLBA-QFIPXVFZSA-N -1 3 488.968 3.983 50 30 JHEAHM Cc1cc(N(CCC#N)C(=O)CN2CCC(C(=O)Nc3ccccc3[O-])CC2)ccc1Cl ZINC000012796349 556113689 /nfs/dbraw/zinc/11/36/89/556113689.db2.gz FXGQWXVOLISFSN-UHFFFAOYSA-N -1 3 454.958 3.951 50 30 JHEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3)C([O-])=C2[C@H](c2ccccn2)N1 ZINC000100393475 569758658 /nfs/dbraw/zinc/75/86/58/569758658.db2.gz JLNZNZMKGBPMOQ-ZVDOUQERSA-N -1 3 469.884 3.518 50 30 JHEAHM COC(=O)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C([O-])C(=O)N2Cc2ccco2)cc1 ZINC000102889443 130371033 /nfs/dbraw/zinc/37/10/33/130371033.db2.gz MSISJWKNWJGJNO-NHFXJNLRSA-N -1 3 462.414 3.596 50 30 JHEAHM C=C(Cl)CSc1nnc(C[N-]S(=O)(=O)c2cccs2)n1-c1ccc(OC)cc1 ZINC000012151892 518653202 /nfs/dbraw/zinc/65/32/02/518653202.db2.gz KAJBBAMVASPZSQ-UHFFFAOYSA-N -1 3 457.002 3.661 50 30 JHEAHM CCCOc1cccc([C@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCN(C)C)c1 ZINC000020309890 555767705 /nfs/dbraw/zinc/76/77/05/555767705.db2.gz YKRZQWRPWLLWHX-QHCPKHFHSA-N -1 3 452.551 3.938 50 30 JHEAHM COc1cc(S(=O)(=O)[N-]c2ccccc2F)cc(C(=O)Nc2ccc(C#N)cc2)c1OC ZINC000015541969 555914222 /nfs/dbraw/zinc/91/42/22/555914222.db2.gz UTHQMBGVOJNBFY-UHFFFAOYSA-N -1 3 455.467 3.768 50 30 JHEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000018196957 556303354 /nfs/dbraw/zinc/30/33/54/556303354.db2.gz STGUKZHQWMVHLN-XOBRGWDASA-N -1 3 462.462 3.999 50 30 JHEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@@H]2c1ccc(OC(F)(F)F)cc1 ZINC000018200283 556308020 /nfs/dbraw/zinc/30/80/20/556308020.db2.gz MKBYGLGQXHYGKT-BZNIZROVSA-N -1 3 475.448 3.982 50 30 JHEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3)C([O-])=C2[C@H](c2ccccn2)N1 ZINC000100393477 569758676 /nfs/dbraw/zinc/75/86/76/569758676.db2.gz JLNZNZMKGBPMOQ-DYXWJJEUSA-N -1 3 469.884 3.518 50 30 JHEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000102008973 569808964 /nfs/dbraw/zinc/80/89/64/569808964.db2.gz RJGYGRAMFSJMLH-BAXPTACRSA-N -1 3 477.941 3.620 50 30 JHEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3)C([O-])=C2[C@@H](c2ccccn2)N1 ZINC000252427896 570080297 /nfs/dbraw/zinc/08/02/97/570080297.db2.gz JLNZNZMKGBPMOQ-IRFCIJBXSA-N -1 3 469.884 3.518 50 30 JHEAHM Cc1cccc(S(=O)(=O)c2c(N)n(N=Cc3ccccc3[O-])c3nc4ccccc4nc32)c1 ZINC000334158599 570184268 /nfs/dbraw/zinc/18/42/68/570184268.db2.gz WYOOXGZKXAXQGR-UHFFFAOYSA-N -1 3 457.515 3.678 50 30 JHEAHM COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C([O-])=C(C(=O)C3CC3)[C@@H]2c2cc(C)ccc2C)c1 ZINC000058306452 195376735 /nfs/dbraw/zinc/37/67/35/195376735.db2.gz HJSRPRSAVMJJJG-NRFANRHFSA-N -1 3 463.486 3.756 50 30 JHEAHM COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(=O)C(=C([O-])C3CC3)[C@@H]2c2cc(C)ccc2C)c1 ZINC000058306452 195376738 /nfs/dbraw/zinc/37/67/38/195376738.db2.gz HJSRPRSAVMJJJG-NRFANRHFSA-N -1 3 463.486 3.756 50 30 JHEAHM C=CCOc1ccccc1CN1C(=O)[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cccc(Cl)c21 ZINC000009872387 519067233 /nfs/dbraw/zinc/06/72/33/519067233.db2.gz YIJRUPLDIYROEI-HSZRJFAPSA-N -1 3 484.965 3.607 50 30 JHEAHM C=CCn1c(SCC(=O)Nc2cc(OC)ccc2NC(C)=O)nnc1-c1ccccc1[O-] ZINC000009227225 519212092 /nfs/dbraw/zinc/21/20/92/519212092.db2.gz HGRGSJRPTLLVOP-UHFFFAOYSA-N -1 3 453.524 3.535 50 30 JHEAHM COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000627047 553715034 /nfs/dbraw/zinc/71/50/34/553715034.db2.gz XOVCUROHGDFEEW-KRWDZBQOSA-N -1 3 450.329 3.940 50 30 JHEAHM CCn1cc(Br)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)n1 ZINC000000648003 553729038 /nfs/dbraw/zinc/72/90/38/553729038.db2.gz NPVHXVYBPMGBCY-VIFPVBQESA-N -1 3 452.403 3.850 50 30 JHEAHM COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3[O-])c3nc4ccccc4nc32)cc1 ZINC000001235529 553936768 /nfs/dbraw/zinc/93/67/68/553936768.db2.gz BHHHYLPLWCMTSJ-VULFUBBASA-N -1 3 473.514 3.596 50 30 JHEAHM Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(O)c([O-])c3)c3nc4ccccc4nc32)cc1C ZINC000001899012 554002037 /nfs/dbraw/zinc/00/20/37/554002037.db2.gz ATJHGMFLLMSXHA-UVHMKAGCSA-N -1 3 487.541 3.910 50 30 JHEAHM Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(O)c([O-])c3)c3nc4ccccc4nc32)cc1 ZINC000001899708 554002348 /nfs/dbraw/zinc/00/23/48/554002348.db2.gz ZTXBYPWUHOFRBF-LGJNPRDNSA-N -1 3 473.514 3.601 50 30 JHEAHM COc1ccc([C@]2(C)NC(=O)N([N-]C(=O)c3ccccc3Sc3ccccc3C#N)C2=O)cc1 ZINC000014118788 555693687 /nfs/dbraw/zinc/69/36/87/555693687.db2.gz LRDZWTMCQCGVPJ-VWLOTQADSA-N -1 3 472.526 3.830 50 30 JHEAHM N#Cc1c(COC(=O)CC[N-]S(=O)(=O)c2c(Cl)cccc2Cl)cn2ccccc12 ZINC000010938088 555748319 /nfs/dbraw/zinc/74/83/19/555748319.db2.gz DYFCXSVJWZCPFS-UHFFFAOYSA-N -1 3 452.319 3.530 50 30 JHEAHM N#CCN(Cc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000040156112 569820991 /nfs/dbraw/zinc/82/09/91/569820991.db2.gz NLFGENUHAOAAJR-UHFFFAOYSA-N -1 3 453.951 3.984 50 30 JHEAHM COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccc([O-])c3)c(=O)n21 ZINC000252676449 570093714 /nfs/dbraw/zinc/09/37/14/570093714.db2.gz XCPRMXDOFKHCJC-RUZDIDTESA-N -1 3 470.550 3.692 50 30 JHEAHM C[C@H](Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000012630920 195062968 /nfs/dbraw/zinc/06/29/68/195062968.db2.gz NUNRAFZARCBRKS-SFHVURJKSA-N -1 3 498.605 3.792 50 30 JHEAHM C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)s1 ZINC000009583903 519091349 /nfs/dbraw/zinc/09/13/49/519091349.db2.gz XPZYUOITNWRCFZ-UHFFFAOYSA-N -1 3 488.616 3.829 50 30 JHEAHM COC(=O)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C([O-])C(=O)N2Cc2ccco2)cc1 ZINC000009428316 522172320 /nfs/dbraw/zinc/17/23/20/522172320.db2.gz SCMIGXUTDRSEHK-FQEVSTJZSA-N -1 3 462.414 3.753 50 30 JHEAHM COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000001453844 522954364 /nfs/dbraw/zinc/95/43/64/522954364.db2.gz ASHXLUYWXGRTBW-VLIAUNLRSA-N -1 3 492.366 3.853 50 30 JHEAHM COc1ccc(/C=N/n2c([O-])nc3c4cc(Cl)ccc4[nH]c3c2=O)cc1CN1CCCC1 ZINC000020264703 523455211 /nfs/dbraw/zinc/45/52/11/523455211.db2.gz FDCPSIIGRRAQJR-BRJLIKDPSA-N -1 3 451.914 3.723 50 30 JHEAHM CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(OC)c([O-])c(OC)c2)C1=O ZINC000001138610 553915598 /nfs/dbraw/zinc/91/55/98/553915598.db2.gz JZBMBKNHMQGWKG-LDADJPATSA-N -1 3 457.504 3.962 50 30 JHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])C2c2ccccc2[N+](=O)[O-])cc1 ZINC000008892361 554780663 /nfs/dbraw/zinc/78/06/63/554780663.db2.gz NNDRJYNZOZFHGO-NRFANRHFSA-N -1 3 468.462 3.827 50 30 JHEAHM Cc1ccccc1Nc1nc(N=NCc2cc(Br)ccc2[O-])nc(N2CCOCC2)n1 ZINC000013940717 555651833 /nfs/dbraw/zinc/65/18/33/555651833.db2.gz LLZUEUCYVRPEMO-YDZHTSKRSA-N -1 3 484.358 3.674 50 30 JHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@@H]1C)OCCO3 ZINC000010371430 555700024 /nfs/dbraw/zinc/70/00/24/555700024.db2.gz SIOVYEZLFGHVAI-SFHVURJKSA-N -1 3 461.562 3.982 50 30 JHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccc(Cl)cc1 ZINC000020310179 555768168 /nfs/dbraw/zinc/76/81/68/555768168.db2.gz GQCJUGYVSNZERE-OAQYLSRUSA-N -1 3 458.942 3.974 50 30 JHEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@@H]2c1ccc(F)c(Br)c1 ZINC000018200357 556307982 /nfs/dbraw/zinc/30/79/82/556307982.db2.gz QIVRHMLHKLUXGZ-QFYYESIMSA-N -1 3 472.270 3.516 50 30 JHEAHM COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)cc1OC ZINC000252635004 570089749 /nfs/dbraw/zinc/08/97/49/570089749.db2.gz WTBWGVKZOAEONI-UHFFFAOYSA-N -1 3 464.486 3.587 50 30 JHEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(N(CC)Cc2ccccc2)cc1 ZINC000015229612 518972789 /nfs/dbraw/zinc/97/27/89/518972789.db2.gz MVUBXTKXANCCCP-JOCHJYFZSA-N -1 3 472.545 3.650 50 30 JHEAHM C=CCOC[C@H](O)CN(CCCOC)Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[n-]1 ZINC000036207939 518991572 /nfs/dbraw/zinc/99/15/72/518991572.db2.gz WKERPSXLIXMWOW-GOSISDBHSA-N -1 3 478.014 3.707 50 30 JHEAHM C=CCOc1ccccc1CN1C(=O)[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 ZINC000009872148 519068246 /nfs/dbraw/zinc/06/82/46/519068246.db2.gz PHBSHVQZSBFRHT-VWLOTQADSA-N -1 3 478.574 3.570 50 30 JHEAHM C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cc(Br)ccc1[O-] ZINC000002890022 554408482 /nfs/dbraw/zinc/40/84/82/554408482.db2.gz XWNMDFSSHVRJHU-UHFFFAOYSA-N -1 3 481.401 3.744 50 30 JHEAHM COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc([O-])c(I)c3)S2)cc1 ZINC000014008616 555668876 /nfs/dbraw/zinc/66/88/76/555668876.db2.gz HXDFFHQILKNKLJ-OQLLNIDSSA-N -1 3 452.273 3.897 50 30 JHEAHM CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020308982 555765419 /nfs/dbraw/zinc/76/54/19/555765419.db2.gz ZPANSVMHLQDLBA-JOCHJYFZSA-N -1 3 488.968 3.983 50 30 JHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1cccc(Cl)c1 ZINC000020310157 555767986 /nfs/dbraw/zinc/76/79/86/555767986.db2.gz KATBEDDQQOYURJ-NRFANRHFSA-N -1 3 458.942 3.974 50 30 JHEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@H]2c1ccc(F)c(Br)c1 ZINC000018200355 556307805 /nfs/dbraw/zinc/30/78/05/556307805.db2.gz QIVRHMLHKLUXGZ-MGPLVRAMSA-N -1 3 472.270 3.516 50 30 JHEAHM C=CCNC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000065074583 569657139 /nfs/dbraw/zinc/65/71/39/569657139.db2.gz JBRMZFITAHAWOO-UHFFFAOYSA-N -1 3 469.519 3.608 50 30 JHEAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000101249207 569788043 /nfs/dbraw/zinc/78/80/43/569788043.db2.gz PLRXHJNRIGJJLF-FBLLAGFSSA-N -1 3 485.496 3.635 50 30 JHEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3C)ccc2OCC(C)(C)C1=O ZINC000009171409 518874911 /nfs/dbraw/zinc/87/49/11/518874911.db2.gz FUDKOFOIHBQQMJ-UHFFFAOYSA-N -1 3 457.552 3.692 50 30 JHEAHM C=CCOC[C@H](O)CN(Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1)CC(C)C ZINC000036207698 518996956 /nfs/dbraw/zinc/99/69/56/518996956.db2.gz BFRANZKMFUKXEH-GOSISDBHSA-N -1 3 487.622 3.690 50 30 JHEAHM C=CCn1c(S[C@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)nnc1-c1ccccc1OC ZINC000009467463 519257970 /nfs/dbraw/zinc/25/79/70/519257970.db2.gz UBWFECVQSNYCRX-OAHLLOKOSA-N -1 3 472.592 3.875 50 30 JHEAHM CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1[O-] ZINC000001131280 520786211 /nfs/dbraw/zinc/78/62/11/520786211.db2.gz GLUDJALUIWTIIV-GOSISDBHSA-N -1 3 478.286 3.750 50 30 JHEAHM COc1cc(/C=N\c2ccc3c(c2)OCCOCCOCCO3)cc(Br)c1[O-] ZINC000003038283 522010967 /nfs/dbraw/zinc/01/09/67/522010967.db2.gz IMQZIFSAXZSTOR-XKZIYDEJSA-N -1 3 452.301 3.718 50 30 JHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c([O-])c1 ZINC000020309641 523556304 /nfs/dbraw/zinc/55/63/04/523556304.db2.gz HPBWCVBYLFPRRY-LJQANCHMSA-N -1 3 465.333 3.848 50 30 JHEAHM Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3[O-])CC2)c1C#N ZINC000009503983 555289273 /nfs/dbraw/zinc/28/92/73/555289273.db2.gz HVUBHWLMWHOEJF-UHFFFAOYSA-N -1 3 475.549 3.613 50 30 JHEAHM CCOC(=O)C(=N[N-]c1cc(Cl)cc(Cl)c1)C(=O)CSc1nnc(C(F)(F)F)n1C ZINC000013469608 555402532 /nfs/dbraw/zinc/40/25/32/555402532.db2.gz SZOBONAMDTUZFL-FMCGGJTJSA-N -1 3 484.287 3.833 50 30 JHEAHM C[C@@H](Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000009713988 555442053 /nfs/dbraw/zinc/44/20/53/555442053.db2.gz NVLTWPRUOBPMER-MRXNPFEDSA-N -1 3 478.530 3.569 50 30 JHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000012574229 556074673 /nfs/dbraw/zinc/07/46/73/556074673.db2.gz LINVAKODGXNRBJ-IBGZPJMESA-N -1 3 465.333 3.887 50 30 JHEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000102008977 569808941 /nfs/dbraw/zinc/80/89/41/569808941.db2.gz RJGYGRAMFSJMLH-JPJOULJCSA-N -1 3 477.941 3.620 50 30 JHEAHM CC(=N[O-])c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)cc1 ZINC000252589982 570083938 /nfs/dbraw/zinc/08/39/38/570083938.db2.gz AOVJRSFFRNIQMT-ZQFKLAOWSA-N -1 3 453.454 3.670 50 30 JHEAHM Cc1ccc(C)c(S(=O)(=O)c2c(N)n(N=Cc3ccccc3[O-])c3nc4ccccc4nc32)c1 ZINC000334158236 570184197 /nfs/dbraw/zinc/18/41/97/570184197.db2.gz ANDWNTFYJWKRMH-UHFFFAOYSA-N -1 3 471.542 3.986 50 30 JHEAHM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)N3CCC(C)CC3)c([O-])c2c1 ZINC000009495293 518818666 /nfs/dbraw/zinc/81/86/66/518818666.db2.gz LWUCIJQIAFPFMY-UHFFFAOYSA-N -1 3 465.575 3.782 50 30 JHEAHM COc1ccc([C@@]2(C)NC(=O)N([N-]C(=O)c3ccccc3Sc3ccccc3C#N)C2=O)cc1 ZINC000014118785 525285176 /nfs/dbraw/zinc/28/51/76/525285176.db2.gz LRDZWTMCQCGVPJ-RUZDIDTESA-N -1 3 472.526 3.830 50 30 JHEAHM COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccc([O-])c3)c(=O)n21 ZINC000000708474 553765079 /nfs/dbraw/zinc/76/50/79/553765079.db2.gz XCPRMXDOFKHCJC-WDONWYDGSA-N -1 3 470.550 3.692 50 30 JHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008742852 554645349 /nfs/dbraw/zinc/64/53/49/554645349.db2.gz LINVAKODGXNRBJ-LJQANCHMSA-N -1 3 465.333 3.887 50 30 JHEAHM [O-]c1ccc(Br)cc1CN=Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1 ZINC000008826670 554716500 /nfs/dbraw/zinc/71/65/00/554716500.db2.gz NLQUWYQAGSXOSQ-FSJBWODESA-N -1 3 488.321 3.505 50 30 JHEAHM N#Cc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)CC2)c1 ZINC000009202293 554973002 /nfs/dbraw/zinc/97/30/02/554973002.db2.gz FOPBOLNZLLGOSM-UHFFFAOYSA-N -1 3 473.924 3.520 50 30 JHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)c([O-])c1 ZINC000020309783 555767355 /nfs/dbraw/zinc/76/73/55/555767355.db2.gz GEEGRXYBVRTEGJ-HSZRJFAPSA-N -1 3 468.550 3.718 50 30 JHEAHM COc1cc(NC(=Nc2nc(C)cc(C)n2)[N-]S(=O)(=O)Cc2ccccc2)cc(OC)c1 ZINC000018180016 556299002 /nfs/dbraw/zinc/29/90/02/556299002.db2.gz BDKRFNXGJSZFDG-UHFFFAOYSA-N -1 3 455.540 3.521 50 30 JHEAHM Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC(C(=O)Nc3ccccc3[O-])CC2)n1 ZINC000032327793 556434296 /nfs/dbraw/zinc/43/42/96/556434296.db2.gz LSOXXCYLIDDEIL-UHFFFAOYSA-N -1 3 478.496 3.956 50 30 JHEAHM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)nc1 ZINC000065063388 569656520 /nfs/dbraw/zinc/65/65/20/569656520.db2.gz FSHUQXVGLMDSAU-UHFFFAOYSA-N -1 3 466.519 3.549 50 30 JHEAHM COc1cc(/C=C2/Oc3c(c(C)cc([O-])c3CN3CCC4(CC3)OCCO4)C2=O)cc(OC)c1OC ZINC000072238398 569701096 /nfs/dbraw/zinc/70/10/96/569701096.db2.gz RAWNRPFIIWKOEP-UDWIEESQSA-N -1 3 497.544 3.682 50 30 JHEAHM CC(=N[O-])c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000252589974 570083871 /nfs/dbraw/zinc/08/38/71/570083871.db2.gz AOVJRSFFRNIQMT-FGEXJBCWSA-N -1 3 453.454 3.670 50 30 JHEAHM O=[N+]([O-])c1cccc(C=NNc2nc3nc([N-]N=Cc4ccccc4[N+](=O)[O-])sc3s2)c1 ZINC000252609850 570085976 /nfs/dbraw/zinc/08/59/76/570085976.db2.gz HWGDBVHXEFICPF-UHFFFAOYSA-N -1 3 468.480 4.461 50 30 JHEAHM CCOc1cc(CN=Nc2nncc(-c3ccccc3OC)n2)cc(I)c1[O-] ZINC000252630985 570089388 /nfs/dbraw/zinc/08/93/88/570089388.db2.gz VGKLROXCEQFVOH-UHFFFAOYSA-N -1 3 491.289 3.702 50 30 JHEAHM O=C(N[O-])C1CCC(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000020665044 195198205 /nfs/dbraw/zinc/19/82/05/195198205.db2.gz WLKBSSSINFPOGP-UHFFFAOYSA-N -1 3 481.412 3.952 50 30 JHEAHM C=CCOc1ccccc1CN1c2ccc(Cl)cc2[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O ZINC000009871961 519072118 /nfs/dbraw/zinc/07/21/18/519072118.db2.gz CBPLPHIGZZYXDL-QHCPKHFHSA-N -1 3 484.965 3.607 50 30 JHEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000020562139 520210498 /nfs/dbraw/zinc/21/04/98/520210498.db2.gz DAAMAGMFLCQUQU-JVMOKEISSA-N -1 3 477.941 3.620 50 30 JHEAHM COc1ccc(C(=O)Nc2ccc(/C(C)=N/[N-]S(=O)(=O)Cc3ccccc3)cc2)cc1OC ZINC000015134540 523746361 /nfs/dbraw/zinc/74/63/61/523746361.db2.gz VLIYLWUQAFEHLK-YZSQISJMSA-N -1 3 467.547 3.800 50 30 JHEAHM Cc1ccc(Nc2nc(N=NCc3cc(Br)ccc3[O-])nc(N3CCOCC3)n2)cc1 ZINC000015133372 525326550 /nfs/dbraw/zinc/32/65/50/525326550.db2.gz UAXUHOZBRADGKB-YDZHTSKRSA-N -1 3 484.358 3.674 50 30 JHEAHM O=C1c2ccc([O-])c(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2O/C1=C\c1ccccc1F ZINC000020762431 527122906 /nfs/dbraw/zinc/12/29/06/527122906.db2.gz AEKRMEWPRQCBDC-BUJJAYFHSA-N -1 3 458.489 3.929 50 30 biogenic JHEAHM COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccc([O-])c3)c(=O)n21 ZINC000000708472 553765146 /nfs/dbraw/zinc/76/51/46/553765146.db2.gz XCPRMXDOFKHCJC-GLSAMTQTSA-N -1 3 470.550 3.692 50 30 JHEAHM Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000002249700 554113910 /nfs/dbraw/zinc/11/39/10/554113910.db2.gz TVYPCVCIGVREMO-IPPBACCNSA-N -1 3 454.465 3.824 50 30 JHEAHM CCOC(=O)[C@]([O-])(c1ccc(N(C)C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F ZINC000002333903 554152853 /nfs/dbraw/zinc/15/28/53/554152853.db2.gz WYXJTJDFCMNTBC-GOSISDBHSA-N -1 3 471.300 3.972 50 30 JHEAHM CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)ccc1[O-] ZINC000014075997 555680134 /nfs/dbraw/zinc/68/01/34/555680134.db2.gz UFZQAFGENMJHDN-UHFFFAOYSA-N -1 3 456.520 3.748 50 30 JHEAHM CCCOc1cccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCN(C)C)c1 ZINC000020309893 555767594 /nfs/dbraw/zinc/76/75/94/555767594.db2.gz YKRZQWRPWLLWHX-HSZRJFAPSA-N -1 3 452.551 3.938 50 30 JHEAHM Cc1cc(C(=O)COC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c(C)n1Cc1ccc(F)cc1 ZINC000017224177 556242916 /nfs/dbraw/zinc/24/29/16/556242916.db2.gz VOZUQZCGEUVSTR-UHFFFAOYSA-N -1 3 463.509 3.828 50 30 JHEAHM CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[n-]3)c(C3=CCCCC3)c2)CC1 ZINC000038226716 563133372 /nfs/dbraw/zinc/13/33/72/563133372.db2.gz GUBJNPWVIUFSTR-UHFFFAOYSA-N -1 3 460.582 3.759 50 30 in-vitro JHEAHM CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCCCC3)c2)CC1 ZINC000038226716 563133373 /nfs/dbraw/zinc/13/33/73/563133373.db2.gz GUBJNPWVIUFSTR-UHFFFAOYSA-N -1 3 460.582 3.759 50 30 in-vitro JHEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)C3CC3)[C@@H]2c2cc(OC)c3c(c2)OCCO3)cc1 ZINC000062621085 569613476 /nfs/dbraw/zinc/61/34/76/569613476.db2.gz ZZYAAOLSSGDOGV-NRFANRHFSA-N -1 3 479.485 3.522 50 30 JHEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])C3CC3)[C@@H]2c2cc(OC)c3c(c2)OCCO3)cc1 ZINC000062621085 569613477 /nfs/dbraw/zinc/61/34/77/569613477.db2.gz ZZYAAOLSSGDOGV-NRFANRHFSA-N -1 3 479.485 3.522 50 30 JHEAHM C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cn2ccccc2c1C#N ZINC000040040014 569814605 /nfs/dbraw/zinc/81/46/05/569814605.db2.gz SHKZBJRDHYNONC-GFCCVEGCSA-N -1 3 452.319 3.528 50 30 JHEAHM Cc1ccccc1NC(=O)C(=O)C=C([O-])c1cccc(NC2=CC(=O)C(=O)c3ccccc32)c1 ZINC000198725692 569873933 /nfs/dbraw/zinc/87/39/33/569873933.db2.gz WHFRTIGGBDZSGE-UHFFFAOYSA-N -1 3 452.466 3.994 50 30 JHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009240424 526822627 /nfs/dbraw/zinc/82/26/27/526822627.db2.gz RRJIXYQOJVOFHS-LJQANCHMSA-N -1 3 465.333 3.887 50 30 JHEAHM O=C1CCCC2=C1[C@@H](c1cn(-c3ccccc3)nc1-c1cccs1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000004144338 526968756 /nfs/dbraw/zinc/96/87/56/526968756.db2.gz CAYITNCYQNKCTB-GOSISDBHSA-N -1 3 457.515 3.542 50 30 aggregator JHEAHM COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000001453846 553974172 /nfs/dbraw/zinc/97/41/72/553974172.db2.gz ASHXLUYWXGRTBW-XOBRGWDASA-N -1 3 492.366 3.853 50 30 JHEAHM COc1cc(/C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc(I)c1[O-] ZINC000001501984 553977658 /nfs/dbraw/zinc/97/76/58/553977658.db2.gz YKXXMNDNXGWIJD-NHDPSOOVSA-N -1 3 463.275 3.554 50 30 JHEAHM Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000002254064 554117487 /nfs/dbraw/zinc/11/74/87/554117487.db2.gz QJBSGMSZEOXKIN-MUFRIFMGSA-N -1 3 450.502 3.727 50 30 JHEAHM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(C(=O)OCCN(CC)CC)cc2)c1=O ZINC000002279396 554130253 /nfs/dbraw/zinc/13/02/53/554130253.db2.gz ZRHKGQHUSUBRBD-UHFFFAOYSA-N -1 3 463.534 3.644 50 30 JHEAHM N#Cc1ccc(CSc2nnc([N-]C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)s2)cc1 ZINC000009512021 555301544 /nfs/dbraw/zinc/30/15/44/555301544.db2.gz OPBTVERKMPIIJP-UHFFFAOYSA-N -1 3 482.547 3.699 50 30 JHEAHM O=C(CN1C(=O)/C(=N/N=C/c2cc(Br)ccc2[O-])c2ccccc21)Nc1ccccc1 ZINC000013550283 555491235 /nfs/dbraw/zinc/49/12/35/555491235.db2.gz XZIWNEDIJUEDEI-UAWVNPCDSA-N -1 3 477.318 3.963 50 30 JHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c([O-])c1 ZINC000020309684 555767295 /nfs/dbraw/zinc/76/72/95/555767295.db2.gz QURYBPBEBAXDRG-HXUWFJFHSA-N -1 3 489.366 3.693 50 30 JHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)c([O-])c1 ZINC000020309679 555767437 /nfs/dbraw/zinc/76/74/37/555767437.db2.gz UIIHJWRZVSLAAC-HXUWFJFHSA-N -1 3 489.366 3.693 50 30 JHEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@H]2c1ccc(OC(F)(F)F)cc1 ZINC000018200282 556307790 /nfs/dbraw/zinc/30/77/90/556307790.db2.gz MKBYGLGQXHYGKT-BDJLRTHQSA-N -1 3 475.448 3.982 50 30 JHEAHM O=C(CCN(/N=C/c1cc(Cl)ccc1[O-])C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1 ZINC000030904698 556387702 /nfs/dbraw/zinc/38/77/02/556387702.db2.gz JDLJXPMBBOGTSB-MFKUBSTISA-N -1 3 488.997 3.670 50 30 JHEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)cc1 ZINC000032926553 556543656 /nfs/dbraw/zinc/54/36/56/556543656.db2.gz KQMRLNAWPFAZSX-MXAYSNPKSA-N -1 3 488.430 3.825 50 30 JHEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3)C([O-])=C2[C@H](c2ccccn2)N1 ZINC000100393480 569758690 /nfs/dbraw/zinc/75/86/90/569758690.db2.gz JLNZNZMKGBPMOQ-SBHAEUEKSA-N -1 3 469.884 3.518 50 30 JHEAHM CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2c([O-])cc(OC)cc2OC)C1=O ZINC000036258367 569758928 /nfs/dbraw/zinc/75/89/28/569758928.db2.gz RINIYYNLRRLFCM-XDHOZWIPSA-N -1 3 457.504 3.962 50 30 JHEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3)C([O-])=C2[C@@H](c2ccccn2)N1 ZINC000215705275 569877481 /nfs/dbraw/zinc/87/74/81/569877481.db2.gz JLNZNZMKGBPMOQ-SFHLNBCPSA-N -1 3 469.884 3.518 50 30 JHEAHM CCOC(=O)C(=N[N-]c1sc(C(=O)OCC)c(C)c1C(=O)OCC)C(=O)c1ccccc1 ZINC000011612128 520396406 /nfs/dbraw/zinc/39/64/06/520396406.db2.gz HXIRHKDTQPJNRS-XQNSMLJCSA-N -1 3 460.508 3.624 50 30 JHEAHM N#Cc1c(=O)[n-]c(SCC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)nc1-c1ccccc1 ZINC000012376870 526529880 /nfs/dbraw/zinc/52/98/80/526529880.db2.gz CUOQCVDFZPNWOS-UHFFFAOYSA-N -1 3 489.645 3.926 50 30 JHEAHM N#Cc1cccc(S(=O)(=O)N2CCC(c3nnc(C(=O)[N-]c4ccc(F)cc4F)s3)CC2)c1 ZINC000033114188 526730712 /nfs/dbraw/zinc/73/07/12/526730712.db2.gz DIDZVJQYFYXSLA-UHFFFAOYSA-N -1 3 489.529 3.509 50 30 JHEAHM CC(=CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)Cc1ccccc1 ZINC000008386811 554569666 /nfs/dbraw/zinc/56/96/66/554569666.db2.gz ARGLDMXMGGYVCX-KFEXCUEZSA-N -1 3 460.498 3.861 50 30 JHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC(C)C)c2)c([O-])c1 ZINC000020309709 555767206 /nfs/dbraw/zinc/76/72/06/555767206.db2.gz OXMXXRKQBVMVOE-HSZRJFAPSA-N -1 3 468.550 3.718 50 30 JHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)c([O-])c1 ZINC000020309687 555767269 /nfs/dbraw/zinc/76/72/69/555767269.db2.gz QURYBPBEBAXDRG-FQEVSTJZSA-N -1 3 489.366 3.693 50 30 JHEAHM CCOc1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020310010 555768100 /nfs/dbraw/zinc/76/81/00/555768100.db2.gz YXXGTZPZPCASLX-QHCPKHFHSA-N -1 3 452.551 3.938 50 30 JHEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@H]2c1ccc(F)c(Br)c1 ZINC000018200352 556307881 /nfs/dbraw/zinc/30/78/81/556307881.db2.gz QIVRHMLHKLUXGZ-QLJPJBMISA-N -1 3 472.270 3.516 50 30 JHEAHM Cc1ccc(S(=O)(=O)c2c(N)n(N=Cc3cccc([O-])c3)c3nc4ccccc4nc32)cc1 ZINC000334158491 570184338 /nfs/dbraw/zinc/18/43/38/570184338.db2.gz RCTGXCUPIKYGLD-LGSQXRGXSA-N -1 3 457.515 3.678 50 30 JHEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O ZINC000102607284 130222630 /nfs/dbraw/zinc/22/26/30/130222630.db2.gz OKRPRDRIDSOVPM-AYWGPLOBSA-N -1 3 458.470 3.986 50 30 JHEAHM CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2c([O-])cc(OC)cc2OC)C1=O ZINC000036301317 520533826 /nfs/dbraw/zinc/53/38/26/520533826.db2.gz OHBGUSUWQZGGTQ-UDWIEESQSA-N -1 3 487.530 3.970 50 30 JHEAHM COc1cc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)cc(Br)c1[O-] ZINC000009292768 522002422 /nfs/dbraw/zinc/00/24/22/522002422.db2.gz CTUPVUJAWIJGOD-UFFVCSGVSA-N -1 3 471.340 3.983 50 30 JHEAHM COc1cc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000012349558 522935219 /nfs/dbraw/zinc/93/52/19/522935219.db2.gz CNSMPTGMIDZMAH-QKKBWIMNSA-N -1 3 463.490 3.805 50 30 JHEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1 ZINC000020763198 523422740 /nfs/dbraw/zinc/42/27/40/523422740.db2.gz YBRLGEGOMYIAEI-YSPCRFRPSA-N -1 3 470.525 3.798 50 30 biogenic JHEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(/C)c2cccc(NC(=O)c3ccccc3)c2)c1 ZINC000020568833 524872784 /nfs/dbraw/zinc/87/27/84/524872784.db2.gz ZMABYKOMFLUEEU-XYGWBWBKSA-N -1 3 453.520 3.659 50 30 JHEAHM COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000627041 553714948 /nfs/dbraw/zinc/71/49/48/553714948.db2.gz XOVCUROHGDFEEW-QGZVFWFLSA-N -1 3 450.329 3.940 50 30 JHEAHM Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1 ZINC000002255420 554118388 /nfs/dbraw/zinc/11/83/88/554118388.db2.gz HSAZJVVMEPIVAE-VFLNYLIXSA-N -1 3 470.464 3.529 50 30 JHEAHM CCCCN1C(=O)[C@@]([N-]S(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002399667 554184930 /nfs/dbraw/zinc/18/49/30/554184930.db2.gz GECSYAASOYKXRN-OAQYLSRUSA-N -1 3 472.529 3.860 50 30 JHEAHM COc1ccc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1O ZINC000020102606 555634988 /nfs/dbraw/zinc/63/49/88/555634988.db2.gz RCEREDDSPORZDT-YEJXKQKISA-N -1 3 493.516 3.814 50 30 JHEAHM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C([O-])=C(C(=O)C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000101078149 569781748 /nfs/dbraw/zinc/78/17/48/569781748.db2.gz NADTWEFFTYQYFR-LZQHIYCLSA-N -1 3 495.447 3.784 50 30 JHEAHM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C([O-])C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000101078149 569781749 /nfs/dbraw/zinc/78/17/49/569781749.db2.gz NADTWEFFTYQYFR-LZQHIYCLSA-N -1 3 495.447 3.784 50 30 JHEAHM CCOC(=O)C(=N[N-]c1c(Br)cc(Br)cc1Br)C(C)=O ZINC000252611375 570086205 /nfs/dbraw/zinc/08/62/05/570086205.db2.gz IJMPACAHCDZPTA-UHFFFAOYSA-N -1 3 470.943 3.894 50 30 JHEAHM Cc1cccc(S(=O)(=O)c2c(N)n(N=Cc3cccc([O-])c3)c3nc4ccccc4nc32)c1 ZINC000334158221 570184218 /nfs/dbraw/zinc/18/42/18/570184218.db2.gz YSJJQKACWNHHMI-LGSQXRGXSA-N -1 3 457.515 3.678 50 30 JHEAHM C=CCNC(=O)c1ccc(Sc2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)nc1 ZINC000033138551 518937572 /nfs/dbraw/zinc/93/75/72/518937572.db2.gz KFDWXTPTIXEULD-UHFFFAOYSA-N -1 3 455.561 3.958 50 30 JHEAHM C=CCSc1nnc([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)s1 ZINC000010381776 519091170 /nfs/dbraw/zinc/09/11/70/519091170.db2.gz LKAMLPVRMBVFDK-UHFFFAOYSA-N -1 3 459.018 3.897 50 30 JHEAHM COc1cccc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1O ZINC000018197768 524190190 /nfs/dbraw/zinc/19/01/90/524190190.db2.gz JFDPARCZVLHYJW-ZUOKHONESA-N -1 3 463.490 3.805 50 30 JHEAHM COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(I)c1[O-] ZINC000001135634 553915129 /nfs/dbraw/zinc/91/51/29/553915129.db2.gz IMCDDBBEKOLGKL-KRWDZBQOSA-N -1 3 480.327 3.525 50 30 JHEAHM Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1 ZINC000001879632 554000006 /nfs/dbraw/zinc/00/00/06/554000006.db2.gz XQUKTKRTZFUCAW-OKCVXOCRSA-N -1 3 480.528 3.823 50 30 JHEAHM CCOC(=O)[C@]([N-]S(=O)(=O)c1ccccc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F ZINC000002270499 554126915 /nfs/dbraw/zinc/12/69/15/554126915.db2.gz VWDMSLUJCCPCRE-LJQANCHMSA-N -1 3 487.525 3.711 50 30 biogenic JHEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(Br)cc3)nc(N3CCOCC3)n2)cc1 ZINC000008402288 554576386 /nfs/dbraw/zinc/57/63/86/554576386.db2.gz WNUKZUWNSOYKSB-LPYMAVHISA-N -1 3 499.329 3.569 50 30 JHEAHM N#Cc1cccc(Cn2nnc3c2nc(C2CCN(C(=O)c4ccccc4Cl)CC2)[n-]c3=O)c1 ZINC000009250997 555024522 /nfs/dbraw/zinc/02/45/22/555024522.db2.gz YYMGRGPEXUNWFK-UHFFFAOYSA-N -1 3 473.924 3.520 50 30 JHEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000020175546 555681530 /nfs/dbraw/zinc/68/15/30/555681530.db2.gz RJGYGRAMFSJMLH-OWOPXTPDSA-N -1 3 477.941 3.620 50 30 JHEAHM CCOc1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020310013 555768117 /nfs/dbraw/zinc/76/81/17/555768117.db2.gz YXXGTZPZPCASLX-HSZRJFAPSA-N -1 3 452.551 3.938 50 30 JHEAHM CCCCCCCCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000097968810 569748219 /nfs/dbraw/zinc/74/82/19/569748219.db2.gz COMXYJKIARPXGS-YDZHTSKRSA-N -1 3 491.390 3.698 50 30 JHEAHM CCOC(=O)C1=C(Nc2ccc(OC)cc2OC)SC(=Cc2c([O-])cc(OC)cc2OC)C1=O ZINC000036301447 569759046 /nfs/dbraw/zinc/75/90/46/569759046.db2.gz QEKXSGRLDKAYCX-UDWIEESQSA-N -1 3 487.530 3.970 50 30 JHEAHM COc1cc2c(=O)[nH]c3c(-c4nc(-c5ccc(Cl)cc5)cs4)c([O-])cn3c2cc1OC ZINC000101240392 569787967 /nfs/dbraw/zinc/78/79/67/569787967.db2.gz YHXNNGDZIYXSKR-UHFFFAOYSA-N -1 3 453.907 3.982 50 30 JHEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(Br)cc3)nc(N3CCOCC3)n2)cc1 ZINC000252634444 570089712 /nfs/dbraw/zinc/08/97/12/570089712.db2.gz WNUKZUWNSOYKSB-UHFFFAOYSA-N -1 3 499.329 3.569 50 30 JHEAHM O=C(N[O-])C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000020665301 195198431 /nfs/dbraw/zinc/19/84/31/195198431.db2.gz MVUMZLOAUGTZFB-UHFFFAOYSA-N -1 3 494.997 3.614 50 30 JHEAHM C=C(Cl)CSc1nnc(C[N-]S(=O)(=O)c2ccccc2F)n1-c1ccc(OC)cc1 ZINC000012243681 518652837 /nfs/dbraw/zinc/65/28/37/518652837.db2.gz DSAUIVRDZURPRH-UHFFFAOYSA-N -1 3 468.963 3.738 50 30 JHEAHM COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1 ZINC000020763243 521936147 /nfs/dbraw/zinc/93/61/47/521936147.db2.gz IPJONUOGMNCCPI-NSPHSRALSA-N -1 3 498.535 3.576 50 30 biogenic JHEAHM [O-]c1c(Cl)cc(Br)cc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000009310296 526325141 /nfs/dbraw/zinc/32/51/41/526325141.db2.gz GHTGUSDPUBLDJV-SRZZPIQSSA-N -1 3 466.771 3.640 50 30 JHEAHM COc1cc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000000780350 553779127 /nfs/dbraw/zinc/77/91/27/553779127.db2.gz GFVCXZLDOHXHHS-NRFANRHFSA-N -1 3 473.529 3.851 50 30 JHEAHM COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1[O-] ZINC000001158685 553919734 /nfs/dbraw/zinc/91/97/34/553919734.db2.gz COGLKEBZJMQQEJ-UHFFFAOYSA-N -1 3 465.287 3.706 50 30 JHEAHM COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000001453843 553974188 /nfs/dbraw/zinc/97/41/88/553974188.db2.gz ASHXLUYWXGRTBW-JLTOFOAXSA-N -1 3 492.366 3.853 50 30 JHEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002055263 554013200 /nfs/dbraw/zinc/01/32/00/554013200.db2.gz FLHXGIHCDPZTIM-IBGZPJMESA-N -1 3 480.355 3.711 50 30 JHEAHM CCOC(=O)[C@@]([O-])(c1ccc(N(C)C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F ZINC000002333902 554152835 /nfs/dbraw/zinc/15/28/35/554152835.db2.gz WYXJTJDFCMNTBC-SFHVURJKSA-N -1 3 471.300 3.972 50 30 JHEAHM CCOc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3c([O-])ccc4ccccc43)C2=O)cc1 ZINC000013475849 555402931 /nfs/dbraw/zinc/40/29/31/555402931.db2.gz NDSDLWFPBHGEEF-ODDBZWQPSA-N -1 3 462.531 3.868 50 30 JHEAHM COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1O ZINC000020102608 555634929 /nfs/dbraw/zinc/63/49/29/555634929.db2.gz RCEREDDSPORZDT-ZSEKCTLFSA-N -1 3 493.516 3.814 50 30 JHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@@H]1c1cc(OC)ccc1OC ZINC000020310580 555769255 /nfs/dbraw/zinc/76/92/55/555769255.db2.gz VATRGXGUEOEEIE-QHCPKHFHSA-N -1 3 468.550 3.638 50 30 JHEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000033834417 569636057 /nfs/dbraw/zinc/63/60/57/569636057.db2.gz DAAMAGMFLCQUQU-JPJOULJCSA-N -1 3 477.941 3.620 50 30 JHEAHM O=C1c2ccc([O-])c(CN3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)c2O/C1=C\c1ccccc1F ZINC000217538186 569880281 /nfs/dbraw/zinc/88/02/81/569880281.db2.gz AEKRMEWPRQCBDC-GALHACMUSA-N -1 3 458.489 3.929 50 30 JHEAHM CC(N=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1 ZINC000014921279 518466810 /nfs/dbraw/zinc/46/68/10/518466810.db2.gz ZFXQZADDYNTGAL-VULFUBBASA-N -1 3 463.458 3.868 50 30 JHEAHM Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc([O-])c3)c3nc4ccccc4nc32)c1 ZINC000001276760 553939675 /nfs/dbraw/zinc/93/96/75/553939675.db2.gz OYZITLSLBLZZJC-VULFUBBASA-N -1 3 457.515 3.896 50 30 JHEAHM Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccc(O)c([O-])c3)c3nc4ccccc4nc32)c1 ZINC000001900618 554002309 /nfs/dbraw/zinc/00/23/09/554002309.db2.gz SZESHDZTDKJIKO-UVHMKAGCSA-N -1 3 487.541 3.910 50 30 JHEAHM CCCCN1C(=O)[C@]([N-]S(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002399666 554184981 /nfs/dbraw/zinc/18/49/81/554184981.db2.gz GECSYAASOYKXRN-NRFANRHFSA-N -1 3 472.529 3.860 50 30 JHEAHM COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccc([O-])c3)c(=O)n21 ZINC000008425863 554580691 /nfs/dbraw/zinc/58/06/91/554580691.db2.gz XCPRMXDOFKHCJC-MLJBDGAYSA-N -1 3 470.550 3.692 50 30 JHEAHM COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000019901255 555535320 /nfs/dbraw/zinc/53/53/20/555535320.db2.gz UWCMWHPXVWYDPZ-FQEVSTJZSA-N -1 3 460.958 3.517 50 30 JHEAHM COc1ccccc1/N=C1\NC(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)S1 ZINC000013914252 555646078 /nfs/dbraw/zinc/64/60/78/555646078.db2.gz VGENILPYEGLMRB-DHDCSXOGSA-N -1 3 482.299 3.906 50 30 JHEAHM N#Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(=O)[n-]c(=O)n(-c4ccccc4)c3N2)cc1 ZINC000020328486 555774180 /nfs/dbraw/zinc/77/41/80/555774180.db2.gz ULSRYPRYXMROGP-UHFFFAOYSA-N -1 3 479.340 3.590 50 30 JHEAHM O=c1[n-][nH]c2c1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196471 556303125 /nfs/dbraw/zinc/30/31/25/556303125.db2.gz ZQWIOHIHFLJWLB-XYZCENFISA-N -1 3 452.448 3.772 50 30 JHEAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F ZINC000100228590 569755835 /nfs/dbraw/zinc/75/58/35/569755835.db2.gz LFBSPNZSMTUBTK-KRWDZBQOSA-N -1 3 457.273 3.947 50 30 JHEAHM CC(=O)n1c([O-])c(N=Nc2ccc(C(=O)Nc3ccccc3C)cc2[N+](=O)[O-])c2ccccc21 ZINC000252596280 570084529 /nfs/dbraw/zinc/08/45/29/570084529.db2.gz CHXHQRYPWDSXAO-UHFFFAOYSA-N -1 3 457.446 3.865 50 30 JHEAHM CC(=O)N1c2ccccc2C(=N[N-]c2ccc(C(=O)Nc3ccccc3C)cc2[N+](=O)[O-])C1=O ZINC000252596280 570084530 /nfs/dbraw/zinc/08/45/30/570084530.db2.gz CHXHQRYPWDSXAO-UHFFFAOYSA-N -1 3 457.446 3.865 50 30 JHEAHM C=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cc(C)c(C)cc2C)c1 ZINC000033033592 518768354 /nfs/dbraw/zinc/76/83/54/518768354.db2.gz PZQFLXURVJUWNL-UHFFFAOYSA-N -1 3 482.650 3.636 50 30 JHEAHM CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(OC)cc2[O-])C1=O ZINC000036301320 520533508 /nfs/dbraw/zinc/53/35/08/520533508.db2.gz ASVZUZGVJKSVRA-VXLYETTFSA-N -1 3 457.504 3.962 50 30 JHEAHM COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)cc1OC ZINC000014921299 523449740 /nfs/dbraw/zinc/44/97/40/523449740.db2.gz WTBWGVKZOAEONI-OEAKJJBVSA-N -1 3 464.486 3.587 50 30 JHEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000009546047 527117186 /nfs/dbraw/zinc/11/71/86/527117186.db2.gz VKADJJJZCAWQPH-HXUWFJFHSA-N -1 3 456.527 3.815 50 30 JHEAHM COc1cc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000000780349 553778833 /nfs/dbraw/zinc/77/88/33/553778833.db2.gz GFVCXZLDOHXHHS-OAQYLSRUSA-N -1 3 473.529 3.851 50 30 JHEAHM C[C@H](Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000009713984 555442028 /nfs/dbraw/zinc/44/20/28/555442028.db2.gz NVLTWPRUOBPMER-INIZCTEOSA-N -1 3 478.530 3.569 50 30 JHEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc4c(c3)OCO4)nc(N3CCCCC3)n2)cc1 ZINC000032121677 556426274 /nfs/dbraw/zinc/42/62/74/556426274.db2.gz IKOMCJATVLSPTJ-QRVIBDJDSA-N -1 3 462.470 3.688 50 30 JHEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2cccc(OC)c2OCc2ccccc2C)c1 ZINC000032575634 556445615 /nfs/dbraw/zinc/44/56/15/556445615.db2.gz VOQCVHUZKMSLJC-MYYYXRDXSA-N -1 3 470.547 3.912 50 30 JHEAHM C=CCNC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000065074504 569657003 /nfs/dbraw/zinc/65/70/03/569657003.db2.gz GVYZNBBTZSZDNQ-UHFFFAOYSA-N -1 3 466.519 3.549 50 30 JHEAHM CC(=N[O-])c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000252589977 570083932 /nfs/dbraw/zinc/08/39/32/570083932.db2.gz AOVJRSFFRNIQMT-QQNJPBSNSA-N -1 3 453.454 3.670 50 30 JHEAHM Cc1ccc(S(=O)(=O)c2c(N)n(N=Cc3ccccc3[O-])c3nc4ccccc4nc32)cc1C ZINC000334158449 570184275 /nfs/dbraw/zinc/18/42/75/570184275.db2.gz OXYCVIFPQUNLPB-UHFFFAOYSA-N -1 3 471.542 3.986 50 30 JHEAHM Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1N=Cc1ccc(O)c([O-])c1 ZINC000334158524 570184363 /nfs/dbraw/zinc/18/43/63/570184363.db2.gz SUMCHRQEBCLQDB-UHFFFAOYSA-N -1 3 493.932 3.728 50 30 JHEAHM COc1ccc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1O ZINC000020102602 525441020 /nfs/dbraw/zinc/44/10/20/525441020.db2.gz RCEREDDSPORZDT-LRTDBIEQSA-N -1 3 493.516 3.814 50 30 JHEAHM Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc([O-])c3)c3nc4ccccc4nc32)cc1 ZINC000001278122 553939687 /nfs/dbraw/zinc/93/96/87/553939687.db2.gz DYZXTQHBPFYXHL-VULFUBBASA-N -1 3 457.515 3.896 50 30 JHEAHM Cc1ccc(C)c(Nc2nc(N=NCc3cc(Br)ccc3[O-])nc(N3CCOCC3)n2)c1 ZINC000008935090 554829951 /nfs/dbraw/zinc/82/99/51/554829951.db2.gz UCVFZPUGBXVRHC-ZMOGYAJESA-N -1 3 498.385 3.983 50 30 JHEAHM CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cc(OC)c([O-])c(OC)c2)C1=O ZINC000009435157 555205884 /nfs/dbraw/zinc/20/58/84/555205884.db2.gz GRBRWCCHMNSHAX-BOPFTXTBSA-N -1 3 472.475 3.861 50 30 JHEAHM COc1ccc(C([O-])=Cc2nc3ccc(C(=O)NCc4cccc(OC)c4)cc3[nH]c2=O)cc1 ZINC000020156479 555676215 /nfs/dbraw/zinc/67/62/15/555676215.db2.gz DBSUZHFUFXYHCL-UCQKPKSFSA-N -1 3 457.486 3.765 50 30 JHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020310579 555769331 /nfs/dbraw/zinc/76/93/31/555769331.db2.gz XOSKYDJWVXSGHB-HSZRJFAPSA-N -1 3 498.576 3.647 50 30 JHEAHM N#Cc1ccc(CN2CCN(Cc3nc(=O)c4c(-c5ccc(F)cc5)csc4[n-]3)CC2)cc1 ZINC000022226116 555885580 /nfs/dbraw/zinc/88/55/80/555885580.db2.gz UXYANABWRXULHP-UHFFFAOYSA-N -1 3 459.550 3.980 50 30 JHEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1OC ZINC000018197101 556303760 /nfs/dbraw/zinc/30/37/60/556303760.db2.gz VRBFUXHGLJOMTM-ZSEKCTLFSA-N -1 3 493.516 3.814 50 30 JHEAHM COc1cccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1O ZINC000018197773 556304500 /nfs/dbraw/zinc/30/45/00/556304500.db2.gz JFDPARCZVLHYJW-RBZFPXEDSA-N -1 3 463.490 3.805 50 30 JHEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccccc3Br)nc(N3CCOCC3)n2)cc1 ZINC000032926555 556543695 /nfs/dbraw/zinc/54/36/95/556543695.db2.gz YTCLCFQFBHFPHB-XKZIYDEJSA-N -1 3 499.329 3.569 50 30 JHEAHM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C([O-])=C(C(=O)C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000101078152 569781648 /nfs/dbraw/zinc/78/16/48/569781648.db2.gz NADTWEFFTYQYFR-SZCKPBGQSA-N -1 3 495.447 3.784 50 30 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ZINC000101078155 569781659 /nfs/dbraw/zinc/78/16/59/569781659.db2.gz NADTWEFFTYQYFR-BMFOQWITSA-N -1 3 495.447 3.784 50 30 JHEAHM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C([O-])C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000101078155 569781660 /nfs/dbraw/zinc/78/16/60/569781660.db2.gz NADTWEFFTYQYFR-BMFOQWITSA-N -1 3 495.447 3.784 50 30 JHEAHM C=CCn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1cc(Br)ccc1[O-] ZINC000009235929 519201606 /nfs/dbraw/zinc/20/16/06/519201606.db2.gz QVRVEWGNFSPFRI-UHFFFAOYSA-N -1 3 451.390 3.950 50 30 JHEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000020175548 520501417 /nfs/dbraw/zinc/50/14/17/520501417.db2.gz RJGYGRAMFSJMLH-JVMOKEISSA-N -1 3 477.941 3.620 50 30 JHEAHM CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1C(=O)Nc2c1cc(Cl)cc2Cl ZINC000012496843 520786212 /nfs/dbraw/zinc/78/62/12/520786212.db2.gz KDOQWPRYPQCMDS-UHFFFAOYSA-N -1 3 486.337 3.700 50 30 JHEAHM O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1cc(Br)ccc1[O-] ZINC000002275038 554128600 /nfs/dbraw/zinc/12/86/00/554128600.db2.gz INLVUXDJWCXQDV-QPSGOUHRSA-N -1 3 462.101 3.991 50 30 JHEAHM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NC3CCCCC3)c([O-])c2c1 ZINC000006296451 554527786 /nfs/dbraw/zinc/52/77/86/554527786.db2.gz ZTYSXNNFNBBIKV-UHFFFAOYSA-N -1 3 465.575 3.972 50 30 JHEAHM C=CCSc1ncc(Cl)c(C(=O)[N-]c2sc(C(=O)OC)c(C)c2C(=O)OCC)n1 ZINC000008915590 554809594 /nfs/dbraw/zinc/80/95/94/554809594.db2.gz ZVWAECCMMSEMTF-UHFFFAOYSA-N -1 3 455.945 3.994 50 30 JHEAHM N#Cc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)CC2)c1 ZINC000009250558 555023974 /nfs/dbraw/zinc/02/39/74/555023974.db2.gz QZWHHSXAIMBHHC-UHFFFAOYSA-N -1 3 473.924 3.520 50 30 JHEAHM COc1ccc(OC)c(S(=O)(=O)[N-]N=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c1 ZINC000020215665 555711755 /nfs/dbraw/zinc/71/17/55/555711755.db2.gz NTWLDHXICNBDCA-UHFFFAOYSA-N -1 3 482.606 3.567 50 30 JHEAHM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)nc1 ZINC000065063462 569656635 /nfs/dbraw/zinc/65/66/35/569656635.db2.gz NSQOVILOKRUGPI-UHFFFAOYSA-N -1 3 469.519 3.608 50 30 JHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000104200429 569843023 /nfs/dbraw/zinc/84/30/23/569843023.db2.gz ALVNCIQERKBVMM-WOOAAIBNSA-N -1 3 465.333 3.730 50 30 JHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000104200430 569842969 /nfs/dbraw/zinc/84/29/69/569842969.db2.gz ALVNCIQERKBVMM-LFVOPCPISA-N -1 3 465.333 3.730 50 30 JHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 ZINC000012765466 195113448 /nfs/dbraw/zinc/11/34/48/195113448.db2.gz HFVXONUIKQCTST-UHFFFAOYSA-N -1 3 451.914 3.691 50 30 JHEAHM O=C(Cc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)N[O-] ZINC000020665105 195198218 /nfs/dbraw/zinc/19/82/18/195198218.db2.gz ZONLJAJEJFXZOS-UHFFFAOYSA-N -1 3 475.910 3.692 50 30 JHEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(Cl)cc1 ZINC000009233305 520648116 /nfs/dbraw/zinc/64/81/16/520648116.db2.gz FWSTZVJRIKPDRK-OBVHCKHUSA-N -1 3 487.984 3.835 50 30 JHEAHM COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(Br)c1[O-] ZINC000004119363 521997422 /nfs/dbraw/zinc/99/74/22/521997422.db2.gz RXEDJKJAYZTPBC-OEAKJJBVSA-N -1 3 490.406 3.775 50 30 JHEAHM O=c1[n-]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1F)N2 ZINC000012375412 527434336 /nfs/dbraw/zinc/43/43/36/527434336.db2.gz YVADYQVIPLKIPA-UHFFFAOYSA-N -1 3 476.308 3.509 50 30 JHEAHM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc([O-])c(I)c1 ZINC000001220273 553934157 /nfs/dbraw/zinc/93/41/57/553934157.db2.gz HDMLREMQJSIMQW-KRWDZBQOSA-N -1 3 473.266 3.738 50 30 JHEAHM Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3[O-])c3nc4ccccc4nc32)c1 ZINC000001273252 553939447 /nfs/dbraw/zinc/93/94/47/553939447.db2.gz PWHMTFPNELIFPF-VULFUBBASA-N -1 3 457.515 3.896 50 30 JHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c([O-])c1 ZINC000020309643 555767038 /nfs/dbraw/zinc/76/70/38/555767038.db2.gz HPBWCVBYLFPRRY-IBGZPJMESA-N -1 3 465.333 3.848 50 30 JHEAHM COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)c(OC)c1 ZINC000032923233 556541987 /nfs/dbraw/zinc/54/19/87/556541987.db2.gz KTEWRFVXOKMFHH-UCQKPKSFSA-N -1 3 464.486 3.587 50 30 JHEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3)C([O-])=C2[C@H](c2ccccn2)N1 ZINC000100393473 569758711 /nfs/dbraw/zinc/75/87/11/569758711.db2.gz JLNZNZMKGBPMOQ-ZJOUEHCJSA-N -1 3 469.884 3.518 50 30 JHEAHM CC(=CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)Cc1ccccc1 ZINC000252590312 570084032 /nfs/dbraw/zinc/08/40/32/570084032.db2.gz ARGLDMXMGGYVCX-VOVYCXIOSA-N -1 3 460.498 3.861 50 30 JHEAHM CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N/N=C(/C)c3ccc(Cl)s3)S2)cc1 ZINC000012411026 521510340 /nfs/dbraw/zinc/51/03/40/521510340.db2.gz NUTTZEZAOMWTBG-BHVZIVLHSA-N -1 3 478.983 3.919 50 30 JHEAHM CC(C)C[C@@H](C(=O)N[O-])N(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000009490421 555265860 /nfs/dbraw/zinc/26/58/60/555265860.db2.gz PLWBLMHHROCTDW-SFHVURJKSA-N -1 3 455.374 3.560 50 30 JHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@H]1C)OCCO3 ZINC000010371432 555699992 /nfs/dbraw/zinc/69/99/92/555699992.db2.gz SIOVYEZLFGHVAI-GOSISDBHSA-N -1 3 461.562 3.982 50 30 JHEAHM CCOc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020309066 555765671 /nfs/dbraw/zinc/76/56/71/555765671.db2.gz BYIDFSFKIYRMDP-NRFANRHFSA-N -1 3 458.942 3.974 50 30 JHEAHM N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCC[N-]S(=O)(=O)c1cccc(Cl)c1Cl ZINC000032911912 556536575 /nfs/dbraw/zinc/53/65/75/556536575.db2.gz DZMCBMWOXPEVEA-UHFFFAOYSA-N -1 3 468.341 3.683 50 30 JHEAHM C=CCOc1ccccc1CN1C(=O)[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2ccc(C)c(C)c21 ZINC000033014288 569618106 /nfs/dbraw/zinc/61/81/06/569618106.db2.gz YHABZYNOAZJFOE-RUZDIDTESA-N -1 3 478.574 3.570 50 30 JHEAHM CCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3c([O-])ccc4ccccc43)C2=O)cc1 ZINC000100331556 569757592 /nfs/dbraw/zinc/75/75/92/569757592.db2.gz NDSDLWFPBHGEEF-WMPMWDHYSA-N -1 3 462.531 3.868 50 30 JHEAHM C=CCC(O)(CC=C)CNC(=O)c1cc([N-]S(=O)(=O)CC)cc2nc(-c3ccccc3)n(C)c21 ZINC000011784500 518688540 /nfs/dbraw/zinc/68/85/40/518688540.db2.gz VHKOJCBGNVAOSB-UHFFFAOYSA-N -1 3 482.606 3.615 50 30 JHEAHM C=CCOc1ccccc1CN1C(=O)[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cccc(Cl)c21 ZINC000009872394 519068229 /nfs/dbraw/zinc/06/82/29/519068229.db2.gz YIJRUPLDIYROEI-QHCPKHFHSA-N -1 3 484.965 3.607 50 30 JHEAHM COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(Cl)c([O-])c(OC)c1 ZINC000020512365 523664673 /nfs/dbraw/zinc/66/46/73/523664673.db2.gz WNOWJXMUURPORJ-RDBACFOTSA-N -1 3 477.941 3.619 50 30 JHEAHM Cc1nn(C)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)c1Br ZINC000000650048 553731339 /nfs/dbraw/zinc/73/13/39/553731339.db2.gz JZTABYBPPOTTRH-QMMMGPOBSA-N -1 3 452.403 3.676 50 30 JHEAHM Cc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(Cc3ccco3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002412273 554192886 /nfs/dbraw/zinc/19/28/86/554192886.db2.gz CMFDFRYAGPIMTO-QFIPXVFZSA-N -1 3 496.507 3.853 50 30 JHEAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)COc3ccc(C#N)cc3)ccc2C)cc1 ZINC000009631548 555460411 /nfs/dbraw/zinc/46/04/11/555460411.db2.gz BVNBKJPIVMNUKH-UHFFFAOYSA-N -1 3 451.504 3.694 50 30 JHEAHM COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000019901253 555535481 /nfs/dbraw/zinc/53/54/81/555535481.db2.gz UWCMWHPXVWYDPZ-HXUWFJFHSA-N -1 3 460.958 3.517 50 30 JHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@H]1c1cc(OC)ccc1OC ZINC000020310583 555769348 /nfs/dbraw/zinc/76/93/48/555769348.db2.gz VATRGXGUEOEEIE-HSZRJFAPSA-N -1 3 468.550 3.638 50 30 JHEAHM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc([O-])c(I)c1 ZINC000019792723 556371366 /nfs/dbraw/zinc/37/13/66/556371366.db2.gz HDMLREMQJSIMQW-QGZVFWFLSA-N -1 3 473.266 3.738 50 30 JHEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000033834416 569636053 /nfs/dbraw/zinc/63/60/53/569636053.db2.gz DAAMAGMFLCQUQU-BAXPTACRSA-N -1 3 477.941 3.620 50 30 JHEAHM CC(=CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)Cc1ccccc1 ZINC000252590311 570083983 /nfs/dbraw/zinc/08/39/83/570083983.db2.gz ARGLDMXMGGYVCX-RHPUJVOJSA-N -1 3 460.498 3.861 50 30 JHEAHM COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccc([O-])c3)c(=O)n21 ZINC000252676450 570093687 /nfs/dbraw/zinc/09/36/87/570093687.db2.gz XCPRMXDOFKHCJC-VWLOTQADSA-N -1 3 470.550 3.692 50 30 JHEAHM N#Cc1c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c1-c1cccc([O-])c1 ZINC000020813178 195229011 /nfs/dbraw/zinc/22/90/11/195229011.db2.gz XBQHFFKABMTQHS-UHFFFAOYSA-N -1 3 454.467 3.861 50 30 biogenic JHEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O ZINC000102607282 130222550 /nfs/dbraw/zinc/22/25/50/130222550.db2.gz OKRPRDRIDSOVPM-ZHHPLPSFSA-N -1 3 458.470 3.986 50 30 JHEAHM C#CCOC[C@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1 ZINC000036207129 518311941 /nfs/dbraw/zinc/31/19/41/518311941.db2.gz HXOGRLAOXNATSH-HXUWFJFHSA-N -1 3 489.597 3.673 50 30 JHEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000009546046 527117347 /nfs/dbraw/zinc/11/73/47/527117347.db2.gz VKADJJJZCAWQPH-FQEVSTJZSA-N -1 3 456.527 3.815 50 30 JHEAHM COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc([O-])c3)c3nc4ccccc4nc32)cc1 ZINC000001279705 553939807 /nfs/dbraw/zinc/93/98/07/553939807.db2.gz BLXHABAOSYAEFR-VULFUBBASA-N -1 3 473.514 3.596 50 30 JHEAHM CCOC(=O)[C@@]([N-]S(=O)(=O)c1ccccc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F ZINC000002270500 554126898 /nfs/dbraw/zinc/12/68/98/554126898.db2.gz VWDMSLUJCCPCRE-IBGZPJMESA-N -1 3 487.525 3.711 50 30 biogenic JHEAHM Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1 ZINC000002403139 554186893 /nfs/dbraw/zinc/18/68/93/554186893.db2.gz LAJNBPJSTYDHQO-RPPGKUMJSA-N -1 3 493.932 3.946 50 30 JHEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002896333 554409796 /nfs/dbraw/zinc/40/97/96/554409796.db2.gz RECXDORKIUWIEZ-IBGZPJMESA-N -1 3 494.382 3.957 50 30 JHEAHM COc1cc([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)ccc1OCc1ccccc1 ZINC000018201124 556308704 /nfs/dbraw/zinc/30/87/04/556308704.db2.gz PNOUELMHUCTTNZ-OAQYLSRUSA-N -1 3 479.492 3.816 50 30 JHEAHM COc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102871518 569825906 /nfs/dbraw/zinc/82/59/06/569825906.db2.gz FNRMQRZTSAZAGT-MRJHHRETSA-N -1 3 464.474 3.944 50 30 JHEAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000226886480 570039071 /nfs/dbraw/zinc/03/90/71/570039071.db2.gz PLRXHJNRIGJJLF-TZBSWOFLSA-N -1 3 485.496 3.635 50 30 JHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102927184 130399663 /nfs/dbraw/zinc/39/96/63/130399663.db2.gz FZNNVGDLWLTKQO-LFVOPCPISA-N -1 3 465.333 3.730 50 30 JHEAHM C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc([O-])c1 ZINC000016248096 518845970 /nfs/dbraw/zinc/84/59/70/518845970.db2.gz XFHPSJOWUXKOLF-VWOFGYOZSA-N -1 3 453.520 3.715 50 30 JHEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000020562136 520209956 /nfs/dbraw/zinc/20/99/56/520209956.db2.gz DAAMAGMFLCQUQU-OWOPXTPDSA-N -1 3 477.941 3.620 50 30 JHEAHM CCOC(=O)c1ccc([N-]c2nc3nonc3nc2N=NCc2c[nH]nc2-c2ccccc2)cc1 ZINC000006089586 521522309 /nfs/dbraw/zinc/52/23/09/521522309.db2.gz TVKFPTGOELWLAI-DHRITJCHSA-N -1 3 469.465 3.769 50 30 JHEAHM COc1ccc(NC(=N)Nc2nc(CSc3nc4ccccc4s3)cc(=O)[n-]2)c(OC)c1 ZINC000009850623 523464093 /nfs/dbraw/zinc/46/40/93/523464093.db2.gz LGSBNUAPTXDKKA-UHFFFAOYSA-N -1 3 468.564 3.747 50 30 JHEAHM COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O ZINC000012349484 525279405 /nfs/dbraw/zinc/27/94/05/525279405.db2.gz IZWKQTWLBNMXQR-QKKBWIMNSA-N -1 3 463.490 3.805 50 30 JHEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)c1 ZINC000011865349 525768623 /nfs/dbraw/zinc/76/86/23/525768623.db2.gz OJLVXKDPZIMHCG-YSPCRFRPSA-N -1 3 470.525 3.798 50 30 biogenic JHEAHM C[C@H](OC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)C(=O)Nc1cccc(C#N)c1 ZINC000022468990 525892701 /nfs/dbraw/zinc/89/27/01/525892701.db2.gz OSEDANVRIIEJDS-HNNXBMFYSA-N -1 3 467.478 3.682 50 30 JHEAHM C[C@@H](OC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)C(=O)Nc1cccc(C#N)c1 ZINC000022468984 525896479 /nfs/dbraw/zinc/89/64/79/525896479.db2.gz OSEDANVRIIEJDS-OAHLLOKOSA-N -1 3 467.478 3.682 50 30 JHEAHM O=[N+]([O-])c1cccc(Nc2nc(N=NCc3c([O-])ccc4ccccc43)nc(N3CCOCC3)n2)c1 ZINC000015133335 527390698 /nfs/dbraw/zinc/39/06/98/527390698.db2.gz FOCJJJJLWRQCRH-MYYYXRDXSA-N -1 3 486.492 3.665 50 30 JHEAHM COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(I)c([O-])c(OC)c1 ZINC000000627149 553714956 /nfs/dbraw/zinc/71/49/56/553714956.db2.gz GPVDMLHUIBLJQU-KRWDZBQOSA-N -1 3 497.329 3.782 50 30 JHEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(OC)c1)C(F)(F)F ZINC000002274815 554128482 /nfs/dbraw/zinc/12/84/82/554128482.db2.gz AHNFRUGMUUGNMZ-GOSISDBHSA-N -1 3 487.299 3.956 50 30 JHEAHM N#CC(=C([O-])c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)c1ccccn1 ZINC000006143197 554508784 /nfs/dbraw/zinc/50/87/84/554508784.db2.gz FNUCQXFOJSIHGE-FQEVSTJZSA-N -1 3 451.935 3.972 50 30 JHEAHM N#Cc1cccc(NC(=O)COC(=O)c2ccc([N-]S(=O)(=O)/C=C/c3ccccc3)cc2)c1 ZINC000009442111 555213836 /nfs/dbraw/zinc/21/38/36/555213836.db2.gz SYHFLMAOEJBAIZ-BUHFOSPRSA-N -1 3 461.499 3.766 50 30 JHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@@H]1c1cccc(OC)c1OC ZINC000020310563 555769312 /nfs/dbraw/zinc/76/93/12/555769312.db2.gz BOMBWJAMOZBYPQ-QFIPXVFZSA-N -1 3 468.550 3.638 50 30 JHEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)c1 ZINC000032575606 556445524 /nfs/dbraw/zinc/44/55/24/556445524.db2.gz PRWXCVWJJWTBMN-QFEZKATASA-N -1 3 474.510 3.743 50 30 JHEAHM CC(C)[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 ZINC000032907001 556531478 /nfs/dbraw/zinc/53/14/78/556531478.db2.gz LCIJQAXKHVAPJH-FQEVSTJZSA-N -1 3 472.567 3.686 50 30 JHEAHM O=c1[n-]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2 ZINC000008680960 562951180 /nfs/dbraw/zinc/95/11/80/562951180.db2.gz VUPUMPIRRCKDTH-UHFFFAOYSA-N -1 3 476.308 3.509 50 30 aggregator JHEAHM NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000008717917 569596890 /nfs/dbraw/zinc/59/68/90/569596890.db2.gz AGJXPPGSKVDIPZ-UHFFFAOYSA-N -1 3 454.330 3.677 50 30 JHEAHM C=CCNC(=O)[C@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)c2)C1 ZINC000021710514 518929990 /nfs/dbraw/zinc/92/99/90/518929990.db2.gz ZIWWNKDLNHODFO-NRFANRHFSA-N -1 3 469.607 3.567 50 30 JHEAHM CCOc1ccc(C2N=NC(=S)N2NN=Cc2cc(Br)c([O-])c(OC)c2)cc1 ZINC000016789675 520824081 /nfs/dbraw/zinc/82/40/81/520824081.db2.gz OWUNQKUMSWGXJW-KEBDBYFISA-N -1 3 464.345 3.687 50 30 JHEAHM CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N/N=C(/C)c3ccc(Cl)s3)S2)cc1 ZINC000012411025 521508100 /nfs/dbraw/zinc/50/81/00/521508100.db2.gz NUTTZEZAOMWTBG-PGRIZOJTSA-N -1 3 478.983 3.919 50 30 JHEAHM C[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cn2ccccc2c1C#N ZINC000014852587 525506243 /nfs/dbraw/zinc/50/62/43/525506243.db2.gz SHKZBJRDHYNONC-LBPRGKRZSA-N -1 3 452.319 3.528 50 30 JHEAHM Cc1nn(C)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)c1Br ZINC000000650050 553731425 /nfs/dbraw/zinc/73/14/25/553731425.db2.gz JZTABYBPPOTTRH-MRVPVSSYSA-N -1 3 452.403 3.676 50 30 JHEAHM Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3[O-])c3nc4ccccc4nc32)cc1 ZINC000001269868 553938978 /nfs/dbraw/zinc/93/89/78/553938978.db2.gz OWAIHDSZPJAHFE-VULFUBBASA-N -1 3 457.515 3.896 50 30 JHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])C2c2ccccc2[N+](=O)[O-])cc1 ZINC000008892360 554780671 /nfs/dbraw/zinc/78/06/71/554780671.db2.gz NNDRJYNZOZFHGO-OAQYLSRUSA-N -1 3 468.462 3.827 50 30 JHEAHM COc1ccc([C@H]2c3c4nc(-c5ccccc5[O-])nn4cnc3OC(C)=C2C(C)=O)cc1OC ZINC000013572256 555510661 /nfs/dbraw/zinc/51/06/61/555510661.db2.gz LVRGYXJFRNPCCZ-OAQYLSRUSA-N -1 3 458.474 3.901 50 30 JHEAHM C=CCOc1ccccc1CN1C(=O)[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2ccc(C)c(C)c21 ZINC000033014286 569618021 /nfs/dbraw/zinc/61/80/21/569618021.db2.gz YHABZYNOAZJFOE-VWLOTQADSA-N -1 3 478.574 3.570 50 30 JHEAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)F ZINC000098042930 569749818 /nfs/dbraw/zinc/74/98/18/569749818.db2.gz UDTMPYZSWBDQRW-NSHDSACASA-N -1 3 459.236 3.771 50 30 JHEAHM Cc1ccc(C)c(S(=O)(=O)c2c(N)n(N=Cc3cccc([O-])c3)c3nc4ccccc4nc32)c1 ZINC000334158000 570184143 /nfs/dbraw/zinc/18/41/43/570184143.db2.gz HKQCVOCUNNMPRZ-BJOMVJKOSA-N -1 3 471.542 3.986 50 30 JHEAHM Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1N=Cc1ccc(O)c([O-])c1 ZINC000334158336 570184359 /nfs/dbraw/zinc/18/43/59/570184359.db2.gz HNOCIZBOQJEQDS-UHFFFAOYSA-N -1 3 493.932 3.728 50 30 JHEAHM N#Cc1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2[O-])c1 ZINC000003242798 194248993 /nfs/dbraw/zinc/24/89/93/194248993.db2.gz SQGOCFDTTKDDDU-UHFFFAOYSA-N -1 3 485.905 3.514 50 30 JHEAHM CCOc1cc([C@@H]2C(C(=O)C3CC3)=C([O-])C(=O)N2c2ccc3c(c2)OCCO3)ccc1OC ZINC000058306434 195376624 /nfs/dbraw/zinc/37/66/24/195376624.db2.gz IHKCVDOAMPNEMQ-JOCHJYFZSA-N -1 3 451.475 3.744 50 30 JHEAHM CCOc1cc([C@@H]2C(=C([O-])C3CC3)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)ccc1OC ZINC000058306434 195376626 /nfs/dbraw/zinc/37/66/26/195376626.db2.gz IHKCVDOAMPNEMQ-JOCHJYFZSA-N -1 3 451.475 3.744 50 30 JHEAHM CCC(=NCCN1CCOCC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000020828568 520180001 /nfs/dbraw/zinc/18/00/01/520180001.db2.gz RMBWQJBKWIWYNO-ZMOGYAJESA-N -1 3 453.490 3.738 50 30 JHEAHM CCN(CC)C(=S)SC/C(=N/[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000012346261 520566350 /nfs/dbraw/zinc/56/63/50/520566350.db2.gz WBXGIEUOUSAVCC-ZZEZOPTASA-N -1 3 466.610 3.637 50 30 JHEAHM COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)cc(I)c1[O-] ZINC000033422765 521971150 /nfs/dbraw/zinc/97/11/50/521971150.db2.gz MJZLVZIYTHJQQS-ZROIWOOFSA-N -1 3 452.273 3.897 50 30 JHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl ZINC000009067416 526824405 /nfs/dbraw/zinc/82/44/05/526824405.db2.gz RRJIXYQOJVOFHS-IBGZPJMESA-N -1 3 465.333 3.887 50 30 JHEAHM CCn1cc(Br)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)n1 ZINC000000648005 553729109 /nfs/dbraw/zinc/72/91/09/553729109.db2.gz NPVHXVYBPMGBCY-SECBINFHSA-N -1 3 452.403 3.850 50 30 JHEAHM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000001461689 553975658 /nfs/dbraw/zinc/97/56/58/553975658.db2.gz CUTMTLJXJBTKQG-KRWDZBQOSA-N -1 3 456.292 3.905 50 30 JHEAHM COC(=O)c1c(/N=C/c2cc(I)ccc2[O-])sc2c1CCN(C)C2 ZINC000002296926 554138167 /nfs/dbraw/zinc/13/81/67/554138167.db2.gz JPIIFFSGSIHKHC-UFWORHAWSA-N -1 3 456.305 3.583 50 30 JHEAHM Cn1ncc(I)c1C(=O)[N-]c1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000002778831 554341134 /nfs/dbraw/zinc/34/11/34/554341134.db2.gz GLRABVQVFZYVSQ-UHFFFAOYSA-N -1 3 467.082 3.852 50 30 JHEAHM COc1cc(Br)cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1[O-] ZINC000006905963 554561497 /nfs/dbraw/zinc/56/14/97/554561497.db2.gz VHMXPXRSTUKONW-OEAKJJBVSA-N -1 3 490.406 3.775 50 30 JHEAHM CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020308960 555765392 /nfs/dbraw/zinc/76/53/92/555765392.db2.gz CVTINSVBHVMUEM-OAQYLSRUSA-N -1 3 458.942 3.974 50 30 JHEAHM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCc3ccccc3)c([O-])c2c1 ZINC000006296463 569588748 /nfs/dbraw/zinc/58/87/48/569588748.db2.gz NUARQTOZAMGPME-UHFFFAOYSA-N -1 3 473.554 3.839 50 30 JHEAHM CCOc1cc(CN=Nc2nncc(-c3ccccc3OC)n2)cc(I)c1[O-] ZINC000008452849 569591143 /nfs/dbraw/zinc/59/11/43/569591143.db2.gz VGKLROXCEQFVOH-UFFVCSGVSA-N -1 3 491.289 3.702 50 30 JHEAHM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(NC(=O)CC)cc3)cc2)nc1 ZINC000065063546 569656738 /nfs/dbraw/zinc/65/67/38/569656738.db2.gz HDEDDHOTHRRKCR-UHFFFAOYSA-N -1 3 480.546 3.939 50 30 JHEAHM COc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102871524 569825912 /nfs/dbraw/zinc/82/59/12/569825912.db2.gz FNRMQRZTSAZAGT-JBCNATCCSA-N -1 3 464.474 3.944 50 30 JHEAHM Cc1ccc(S(=O)(=O)c2c(N)n(N=Cc3cccc([O-])c3)c3nc4ccccc4nc32)cc1C ZINC000334158060 570184225 /nfs/dbraw/zinc/18/42/25/570184225.db2.gz LZZNQKQCWHAIMU-BJOMVJKOSA-N -1 3 471.542 3.986 50 30 JHEAHM Cc1ccc(S(=O)(=O)c2c(N)n(N=Cc3ccccc3[O-])c3nc4ccccc4nc32)cc1 ZINC000334158326 570184325 /nfs/dbraw/zinc/18/43/25/570184325.db2.gz GZCQEPYMHDKUNA-UHFFFAOYSA-N -1 3 457.515 3.678 50 30 JHEAHM COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(I)c([O-])c(OC)c1 ZINC000000627145 553714971 /nfs/dbraw/zinc/71/49/71/553714971.db2.gz GPVDMLHUIBLJQU-QGZVFWFLSA-N -1 3 497.329 3.782 50 30 JHEAHM COC(=O)[C@@]([O-])(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1)C(F)(F)F ZINC000002871807 554396175 /nfs/dbraw/zinc/39/61/75/554396175.db2.gz TWXMAFXPOIQKBD-KRWDZBQOSA-N -1 3 457.273 3.866 50 30 JHEAHM CC(C)c1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1 ZINC000020072673 555628203 /nfs/dbraw/zinc/62/82/03/555628203.db2.gz GBKIPTYHKAMCEC-BUVRLJJBSA-N -1 3 462.514 3.929 50 30 JHEAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000017784057 556266591 /nfs/dbraw/zinc/26/65/91/556266591.db2.gz PLRXHJNRIGJJLF-RQTOMXEWSA-N -1 3 485.496 3.635 50 30 JHEAHM COc1cccc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1O ZINC000018197771 556304438 /nfs/dbraw/zinc/30/44/38/556304438.db2.gz JFDPARCZVLHYJW-RNODOKPDSA-N -1 3 463.490 3.805 50 30 JHEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@@H]2c1ccc(F)c(Br)c1 ZINC000018200353 556307776 /nfs/dbraw/zinc/30/77/76/556307776.db2.gz QIVRHMLHKLUXGZ-HWPZZCPQSA-N -1 3 472.270 3.516 50 30 JHEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F ZINC000100228593 569755886 /nfs/dbraw/zinc/75/58/86/569755886.db2.gz LFBSPNZSMTUBTK-QGZVFWFLSA-N -1 3 457.273 3.947 50 30 JHEAHM Cc1ccc(C)c(S(=O)(=O)c2c(N)n(N=Cc3ccc(O)c([O-])c3)c3nc4ccccc4nc32)c1 ZINC000334158071 570184154 /nfs/dbraw/zinc/18/41/54/570184154.db2.gz MSVIUKKDFKJVJR-UHFFFAOYSA-N -1 3 487.541 3.692 50 30 JHEAHM Cc1ccc(S(=O)(=O)c2c(N)n(N=Cc3ccc(O)c([O-])c3)c3nc4ccccc4nc32)cc1C ZINC000334158505 570184329 /nfs/dbraw/zinc/18/43/29/570184329.db2.gz SDMDLDCDLLERQK-UHFFFAOYSA-N -1 3 487.541 3.692 50 30 JHEAHM C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc([O-])c1 ZINC000016248097 518842610 /nfs/dbraw/zinc/84/26/10/518842610.db2.gz XFHPSJOWUXKOLF-APPAOHSRSA-N -1 3 453.520 3.715 50 30 JHEAHM C=CCOC[C@@H](O)CN(CCCOC)Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[n-]1 ZINC000036207938 518983082 /nfs/dbraw/zinc/98/30/82/518983082.db2.gz WKERPSXLIXMWOW-SFHVURJKSA-N -1 3 478.014 3.707 50 30 JHEAHM C=CCc1cccc([C@H]2OCC(C)(C)n3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1[O-] ZINC000021176178 519143500 /nfs/dbraw/zinc/14/35/00/519143500.db2.gz HBNLWWBYWSTCJD-RUZDIDTESA-N -1 3 471.557 3.995 50 30 JHEAHM [O-]c1ccccc1C1N(CC/N=C/c2ccccc2O)CCN1CC/N=C/c1ccccc1O ZINC000084459803 526369747 /nfs/dbraw/zinc/36/97/47/526369747.db2.gz KDSMPPGYUMXFDK-JUWMQZRYSA-N -1 3 458.562 3.658 50 30 JHEAHM O=C1c2ccccc2C(=O)C(N2CCN(c3ccc(F)cc3)CC2)=C1[N-]S(=O)(=O)c1cccs1 ZINC000006142888 527131186 /nfs/dbraw/zinc/13/11/86/527131186.db2.gz TUVKKPXHOPUGPG-QLYXXIJNSA-N -1 3 497.573 3.962 50 30 JHEAHM CCn1cc(Br)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCCC3)n1 ZINC000002805843 554356440 /nfs/dbraw/zinc/35/64/40/554356440.db2.gz FVGJBZZYGDWEHK-UHFFFAOYSA-N -1 3 452.403 3.994 50 30 JHEAHM C=CCNC(=O)C1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)c2)CC1 ZINC000013357144 555384081 /nfs/dbraw/zinc/38/40/81/555384081.db2.gz GAXWTIFMFUCESC-UHFFFAOYSA-N -1 3 469.607 3.567 50 30 JHEAHM O=C1c2ccccc2C(=O)C(N2CCN(Cc3ccccc3)CC2)=C1[N-]S(=O)(=O)c1cccs1 ZINC000020081337 555630186 /nfs/dbraw/zinc/63/01/86/555630186.db2.gz KAUHNDXFWSWAHN-ROMGYVFFSA-N -1 3 493.610 3.819 50 30 JHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)c([O-])c1 ZINC000020309787 555767149 /nfs/dbraw/zinc/76/71/49/555767149.db2.gz 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PLRXHJNRIGJJLF-SGIRGMQISA-N -1 3 485.496 3.635 50 30 JHEAHM COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(Cl)c([O-])c(OC)c1 ZINC000239235703 570049691 /nfs/dbraw/zinc/04/96/91/570049691.db2.gz WNOWJXMUURPORJ-WOVYWWTOSA-N -1 3 477.941 3.619 50 30 JHEAHM CCOc1cc([C@H]2C(C(=O)C3CC3)=C([O-])C(=O)N2c2ccc3c(c2)OCCO3)ccc1OC ZINC000058306436 195376718 /nfs/dbraw/zinc/37/67/18/195376718.db2.gz IHKCVDOAMPNEMQ-QFIPXVFZSA-N -1 3 451.475 3.744 50 30 JHEAHM CCOc1cc([C@H]2C(=C([O-])C3CC3)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)ccc1OC ZINC000058306436 195376720 /nfs/dbraw/zinc/37/67/20/195376720.db2.gz IHKCVDOAMPNEMQ-QFIPXVFZSA-N -1 3 451.475 3.744 50 30 JHEAHM CC(C)Cn1c(=O)[n-]c(=O)c2c1NC(c1ccc(F)cc1)=NC2(C(F)(F)F)C(F)(F)F ZINC000012401543 519483083 /nfs/dbraw/zinc/48/30/83/519483083.db2.gz KSZZUBUPEUCUOC-UHFFFAOYSA-N -1 3 452.330 3.524 50 30 JHEAHM CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c([O-])c(OC)c2)C1=O ZINC000009295962 520532425 /nfs/dbraw/zinc/53/24/25/520532425.db2.gz YRXBXJHZHUVTDZ-PDGQHHTCSA-N -1 3 469.515 3.579 50 30 JHEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(Cl)cc1 ZINC000009233307 520647737 /nfs/dbraw/zinc/64/77/37/520647737.db2.gz FWSTZVJRIKPDRK-PGVNHDJNSA-N -1 3 487.984 3.835 50 30 JHEAHM Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1 ZINC000001900377 527436574 /nfs/dbraw/zinc/43/65/74/527436574.db2.gz GDBVIJRJUXWVSP-RPPGKUMJSA-N -1 3 493.932 3.946 50 30 JHEAHM Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(O)c([O-])c3)c3nc4ccccc4nc32)c1 ZINC000001785030 553989123 /nfs/dbraw/zinc/98/91/23/553989123.db2.gz TWECKLWXHJNGGP-LGJNPRDNSA-N -1 3 473.514 3.601 50 30 JHEAHM Cc1nn(C)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCCC3)c1Br ZINC000002797331 554351314 /nfs/dbraw/zinc/35/13/14/554351314.db2.gz DHRHHMZAGYSXAF-UHFFFAOYSA-N -1 3 452.403 3.820 50 30 JHEAHM CN(CCN(C)/N=C/c1cc(Br)ccc1O)/N=C/c1cc(Br)ccc1[O-] ZINC000002902847 554410300 /nfs/dbraw/zinc/41/03/00/554410300.db2.gz BAWJTAURHBVCGI-XHQRYOPUSA-N -1 3 484.192 3.854 50 30 JHEAHM CC(C)CNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2[O-])c2nc3ccccc3nc12 ZINC000008836174 554735869 /nfs/dbraw/zinc/73/58/69/554735869.db2.gz DOLRRBDTAGHONC-KBKYJPHKSA-N -1 3 481.354 3.903 50 30 JHEAHM O=[N+]([O-])c1cccc(Nc2nc(N=NCc3c([O-])ccc4ccccc43)nc(N3CCOCC3)n2)c1 ZINC000008872109 554768321 /nfs/dbraw/zinc/76/83/21/554768321.db2.gz FOCJJJJLWRQCRH-MFKUBSTISA-N -1 3 486.492 3.665 50 30 JHEAHM COc1ccc([C@@H]2c3c4nc(-c5ccccc5[O-])nn4cnc3OC(C)=C2C(C)=O)cc1OC ZINC000013572259 555510680 /nfs/dbraw/zinc/51/06/80/555510680.db2.gz LVRGYXJFRNPCCZ-NRFANRHFSA-N -1 3 458.474 3.901 50 30 JHEAHM C=CCn1c(SCc2nc(=O)c3c(C)c(C(=O)OC)sc3[n-]2)nnc1-c1ccoc1C ZINC000023967699 556107287 /nfs/dbraw/zinc/10/72/87/556107287.db2.gz HWNXBIAJXOAMQO-UHFFFAOYSA-N -1 3 457.537 3.718 50 30 JHEAHM CCOC(=O)C(=N[N-]c1c(Br)cc(Br)cc1Br)C(C)=O ZINC000018038297 556278747 /nfs/dbraw/zinc/27/87/47/556278747.db2.gz IJMPACAHCDZPTA-YBEGLDIGSA-N -1 3 470.943 3.894 50 30 JHEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000018197092 556303720 /nfs/dbraw/zinc/30/37/20/556303720.db2.gz FMCMMDCULPFGGF-XOBRGWDASA-N -1 3 462.462 3.999 50 30 JHEAHM COc1ccc(C(=O)Nc2ccc(C(C)=N[N-]S(=O)(=O)Cc3ccccc3)cc2)cc1OC ZINC000252631491 570089360 /nfs/dbraw/zinc/08/93/60/570089360.db2.gz VLIYLWUQAFEHLK-UHFFFAOYSA-N -1 3 467.547 3.800 50 30 JHEAHM COc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccc([O-])cc3c2=O)cc1OC ZINC000003438254 194324579 /nfs/dbraw/zinc/32/45/79/194324579.db2.gz YSFAHUYZFQOMDS-UHFFFAOYSA-N -1 3 488.525 3.711 50 30 JHEAHM C=CCOC(=O)c1sc2[n-]c(CN(Cc3ccccc3)C[C@H](O)COCC(C)C)nc(=O)c2c1C ZINC000036206779 518980468 /nfs/dbraw/zinc/98/04/68/518980468.db2.gz VXUFHFAVFRGLIE-FQEVSTJZSA-N -1 3 499.633 3.672 50 30 JHEAHM C=CCOC[C@@H](O)CN(Cc1ccco1)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1 ZINC000036207122 518990269 /nfs/dbraw/zinc/99/02/69/518990269.db2.gz MNVOIAPSXCSIIB-KRWDZBQOSA-N -1 3 481.574 3.819 50 30 JHEAHM C=CCOc1ccccc1CN1C(=O)[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 ZINC000009872139 519067798 /nfs/dbraw/zinc/06/77/98/519067798.db2.gz PHBSHVQZSBFRHT-RUZDIDTESA-N -1 3 478.574 3.570 50 30 JHEAHM C=CCOc1ccccc1CN1c2ccc(Cl)cc2[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O ZINC000009871952 519072680 /nfs/dbraw/zinc/07/26/80/519072680.db2.gz CBPLPHIGZZYXDL-HSZRJFAPSA-N -1 3 484.965 3.607 50 30 JHEAHM C=CCn1c(S[C@@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)nnc1-c1ccccc1OC ZINC000009467460 519254122 /nfs/dbraw/zinc/25/41/22/519254122.db2.gz UBWFECVQSNYCRX-HNNXBMFYSA-N -1 3 472.592 3.875 50 30 JHEAHM COc1cc(/C=N\c2ccc3c(c2)OCCOCCOCCO3)cc(I)c1[O-] ZINC000003038290 522010907 /nfs/dbraw/zinc/01/09/07/522010907.db2.gz GFEHWKVXOCSOPC-XKZIYDEJSA-N -1 3 499.301 3.560 50 30 JHEAHM COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C([O-])C(=O)N2Cc2ccco2)cc1 ZINC000009428315 522163786 /nfs/dbraw/zinc/16/37/86/522163786.db2.gz SCMIGXUTDRSEHK-HXUWFJFHSA-N -1 3 462.414 3.753 50 30 JHEAHM CSc1ccccc1-c1nnc([N-]C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)o1 ZINC000009707572 526145237 /nfs/dbraw/zinc/14/52/37/526145237.db2.gz LNIQKLLIQGNPCN-UHFFFAOYSA-N -1 3 496.574 3.529 50 30 JHEAHM COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000001453845 553974081 /nfs/dbraw/zinc/97/40/81/553974081.db2.gz ASHXLUYWXGRTBW-VBKZILBWSA-N -1 3 492.366 3.853 50 30 JHEAHM C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc(Br)ccc1[O-] ZINC000002851711 554380050 /nfs/dbraw/zinc/38/00/50/554380050.db2.gz HCTVNIXJHPPBGI-UHFFFAOYSA-N -1 3 452.359 3.787 50 30 JHEAHM CCOc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1ccc(Br)cc1 ZINC000006143378 554508774 /nfs/dbraw/zinc/50/87/74/554508774.db2.gz BUJKSKZJLFSCTQ-SSDVNMTOSA-N -1 3 458.316 3.660 50 30 JHEAHM COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc(I)c1[O-] ZINC000008443365 554593094 /nfs/dbraw/zinc/59/30/94/554593094.db2.gz MJZLVZIYTHJQQS-NTEUORMPSA-N -1 3 452.273 3.897 50 30 JHEAHM COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1O ZINC000020102604 555634880 /nfs/dbraw/zinc/63/48/80/555634880.db2.gz RCEREDDSPORZDT-ASSNKEHSSA-N -1 3 493.516 3.814 50 30 JHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020310576 555769135 /nfs/dbraw/zinc/76/91/35/555769135.db2.gz XOSKYDJWVXSGHB-QHCPKHFHSA-N -1 3 498.576 3.647 50 30 JHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020310545 555769267 /nfs/dbraw/zinc/76/92/67/555769267.db2.gz BCURJTWILQKSBE-QHCPKHFHSA-N -1 3 468.550 3.638 50 30 JHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@H]1c1cccc(OC)c1OC ZINC000020310567 555769293 /nfs/dbraw/zinc/76/92/93/555769293.db2.gz BOMBWJAMOZBYPQ-JOCHJYFZSA-N -1 3 468.550 3.638 50 30 JHEAHM COc1cc([C@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)ccc1OCc1ccccc1 ZINC000018201123 556308538 /nfs/dbraw/zinc/30/85/38/556308538.db2.gz PNOUELMHUCTTNZ-NRFANRHFSA-N -1 3 479.492 3.816 50 30 JHEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)F ZINC000098042931 569749816 /nfs/dbraw/zinc/74/98/16/569749816.db2.gz UDTMPYZSWBDQRW-LLVKDONJSA-N -1 3 459.236 3.771 50 30 JHEAHM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C([O-])=C(C(=O)C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000101078157 569781733 /nfs/dbraw/zinc/78/17/33/569781733.db2.gz NADTWEFFTYQYFR-KCDGJHONSA-N -1 3 495.447 3.784 50 30 JHEAHM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C([O-])C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000101078157 569781734 /nfs/dbraw/zinc/78/17/34/569781734.db2.gz NADTWEFFTYQYFR-KCDGJHONSA-N -1 3 495.447 3.784 50 30 JHEAHM