smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c(Br)c(Br)sc1[N-]C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000096305856 130055515 /nfs/dbraw/zinc/05/55/15/130055515.db2.gz YGDSNRATUMXZAK-UHFFFAOYSA-N -1 3 465.510 4.959 40 30 JJEBHM N#CC1=C([O-])NC(Nc2ccc(Oc3ccccc3)cc2)=NC12CCN(Cc1ccccc1)CC2 ZINC000020673367 526497665 /nfs/dbraw/zinc/49/76/65/526497665.db2.gz CYGOILOMMZEDJO-RUZDIDTESA-N -1 3 465.557 4.551 40 30 JJEBHM COC(=O)c1sc([N-]C(=O)c2cc(Br)cc(Br)c2OC)c(C#N)c1C ZINC000008901328 554794394 /nfs/dbraw/zinc/79/43/94/554794394.db2.gz DIYGZPJSFDQNTB-UHFFFAOYSA-N -1 3 488.157 4.501 40 30 JJEBHM COc1c(C)cc(Br)cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CCCC2 ZINC000014269661 555759785 /nfs/dbraw/zinc/75/97/85/555759785.db2.gz UYRVUYHHMUMENP-UHFFFAOYSA-N -1 3 464.410 4.705 40 30 JJEBHM O=C(C=Cc1ccccc1)C=C1C(CC(=O)C=Cc2ccccc2)=N[C@@H]2NN(c3ccccc3)C([O-])=C12 ZINC000017142974 556224726 /nfs/dbraw/zinc/22/47/26/556224726.db2.gz UHSXOCZMZZRUJK-VSTURJBGSA-N -1 3 487.559 4.960 40 30 JJEBHM O=C([N-]c1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408718500 570026064 /nfs/dbraw/zinc/02/60/64/570026064.db2.gz RSBLSAWJFHDGOT-UHFFFAOYSA-N -1 3 452.695 4.641 40 30 JJEBHM COCCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c([O-])c(OC)c2)C2=C1CCCC2=O ZINC000408896437 570067183 /nfs/dbraw/zinc/06/71/83/570067183.db2.gz KUTFVYKOYWIJLK-UHFFFAOYSA-N -1 3 490.394 4.613 40 30 JJEBHM Cc1cc(/N=C\c2ccc([O-])c(I)c2)ccc1I ZINC000408904566 570070307 /nfs/dbraw/zinc/07/03/07/570070307.db2.gz LNBHJHQZZWPIDR-IUXPMGMMSA-N -1 3 463.056 4.660 40 30 JJEBHM CCOc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1[O-] ZINC000409068608 570117433 /nfs/dbraw/zinc/11/74/33/570117433.db2.gz SBSGRCJEAZYENK-ODCIPOBUSA-N -1 3 495.195 4.769 40 30 JJEBHM COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(Br)cc1[O-] ZINC000409306525 570198158 /nfs/dbraw/zinc/19/81/58/570198158.db2.gz QQSFEDABXPXIAB-UHFFFAOYSA-N -1 3 456.340 4.803 40 30 JJEBHM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1[O-] ZINC000409316848 570200407 /nfs/dbraw/zinc/20/04/07/570200407.db2.gz MSBFVMAZWNUBLZ-NSHDSACASA-N -1 3 464.747 4.922 40 30 JJEBHM N#CC1=C([O-])NC(Nc2ccc(Oc3ccccc3)cc2)=NC12CCN(Cc1ccccc1)CC2 ZINC000020673370 526510860 /nfs/dbraw/zinc/51/08/60/526510860.db2.gz CYGOILOMMZEDJO-VWLOTQADSA-N -1 3 465.557 4.551 40 30 JJEBHM O=C1C(=NN=c2[n-]c(-c3ccccc3)cs2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000013574664 555513096 /nfs/dbraw/zinc/51/30/96/555513096.db2.gz ZJRMLAKRIHWRKO-ROMGYVFFSA-N -1 3 468.498 4.937 40 30 JJEBHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@H]3c1ccco1)CCCC2 ZINC000012017524 555885215 /nfs/dbraw/zinc/88/52/15/555885215.db2.gz PEKOAXRGSBGSSR-ACRUOGEOSA-N -1 3 479.945 4.796 40 30 JJEBHM CCOc1cc(Br)cc(C=Nc2ccc(NC(=S)NC(=O)CC)cc2)c1[O-] ZINC000022529286 555931256 /nfs/dbraw/zinc/93/12/56/555931256.db2.gz VXGXSGLHXLYPIP-SRZZPIQSSA-N -1 3 450.358 4.527 40 30 JJEBHM O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)N[O-] ZINC000098023187 569749790 /nfs/dbraw/zinc/74/97/90/569749790.db2.gz VLIUIBXPEDFJRF-UHFFFAOYSA-N -1 3 467.957 4.786 40 30 in-man JJEBHM [O-]/N=C(\Cc1nc2cc(Cl)c(Cl)cc2nc1C/C(=N\O)c1ccncc1)c1ccncc1 ZINC000104241363 569843808 /nfs/dbraw/zinc/84/38/08/569843808.db2.gz JOYZNYDIRJRQAE-YAGSLNJISA-N -1 3 467.316 4.569 40 30 JJEBHM [O-]/N=C(/Cc1nc2cc(Cl)c(Cl)cc2nc1C/C(=N/O)c1ccncc1)c1ccncc1 ZINC000104241366 569843855 /nfs/dbraw/zinc/84/38/55/569843855.db2.gz JOYZNYDIRJRQAE-LZUTUTKMSA-N -1 3 467.316 4.569 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccccc1[O-] ZINC000408599915 569968303 /nfs/dbraw/zinc/96/83/03/569968303.db2.gz OGGRJFLAEWLHFZ-UHFFFAOYSA-N -1 3 463.588 4.999 40 30 JJEBHM CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc(Br)c1[O-] ZINC000408869894 570059189 /nfs/dbraw/zinc/05/91/89/570059189.db2.gz SNLPYYGHQABCCT-YVLHZVERSA-N -1 3 463.353 4.762 40 30 JJEBHM CCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c([O-])c(OC)c2)C2=C1CCCC2=O ZINC000408920122 570076760 /nfs/dbraw/zinc/07/67/60/570076760.db2.gz HIWFVKNEKBYBSM-UHFFFAOYSA-N -1 3 460.368 4.987 40 30 JJEBHM Cc1ccc(N=C2NC(=O)/C(=C/c3ccc([O-])c(I)c3)S2)c(C)c1 ZINC000408961136 570086037 /nfs/dbraw/zinc/08/60/37/570086037.db2.gz AKMKFONQJSKOSO-SXGWCWSVSA-N -1 3 450.301 4.505 40 30 JJEBHM Cc1cc(C)cc(N=C2S/C(=C\c3ccc([O-])c(I)c3)C(=O)N2C)c1 ZINC000408963030 570086657 /nfs/dbraw/zinc/08/66/57/570086657.db2.gz LPGMYSCVAGCGJL-RSLFAZBZSA-N -1 3 464.328 4.847 40 30 JJEBHM Cc1cccc(C)c1N=C1S/C(=C\c2ccc([O-])c(I)c2)C(=O)N1C ZINC000408965198 570087228 /nfs/dbraw/zinc/08/72/28/570087228.db2.gz UNECKJAIDDUJNV-NOPVENIWSA-N -1 3 464.328 4.847 40 30 JJEBHM COCCCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2[O-])C2=C1CCCC2=O ZINC000409034063 570106306 /nfs/dbraw/zinc/10/63/06/570106306.db2.gz GZEDSZUCNXMQSV-UHFFFAOYSA-N -1 3 460.368 4.605 40 30 JJEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000409084581 570122723 /nfs/dbraw/zinc/12/27/23/570122723.db2.gz MIFPFDABIPGFHA-UDWIEESQSA-N -1 3 456.951 4.763 40 30 JJEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1OCc1ccccc1Cl ZINC000409087249 570123529 /nfs/dbraw/zinc/12/35/29/570123529.db2.gz XXDWPYBQHNEGGP-UDWIEESQSA-N -1 3 456.951 4.763 40 30 JJEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OCC)c1OCc1cccc(F)c1 ZINC000409087757 570123666 /nfs/dbraw/zinc/12/36/66/570123666.db2.gz ZNOUPHRKYKPZJE-FYJGNVAPSA-N -1 3 454.523 4.638 40 30 JJEBHM C=CCc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc(OC)c1O ZINC000409213588 570171166 /nfs/dbraw/zinc/17/11/66/570171166.db2.gz UMNMKNMDNDIADG-WQRHYEAKSA-N -1 3 474.991 4.637 40 30 JJEBHM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1[O-] ZINC000409316845 570200449 /nfs/dbraw/zinc/20/04/49/570200449.db2.gz MSBFVMAZWNUBLZ-LLVKDONJSA-N -1 3 464.747 4.922 40 30 JJEBHM C/C(=C\C(C)=N/[N-]S(=O)(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 ZINC000004701688 194393875 /nfs/dbraw/zinc/39/38/75/194393875.db2.gz OIQRADPKXINOOS-VQYBOMLGSA-N -1 3 480.502 4.928 40 30 JJEBHM Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc([O-])c(I)c3)S2)cc1C ZINC000059224071 195395170 /nfs/dbraw/zinc/39/51/70/195395170.db2.gz NXDPMFTVDWRRRY-SXGWCWSVSA-N -1 3 450.301 4.505 40 30 JJEBHM CC(N=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCCCCC2)n1)c1ccc(F)cc1 ZINC000014920065 518467733 /nfs/dbraw/zinc/46/77/33/518467733.db2.gz OOOVGKAUGJLCBQ-MUFRIFMGSA-N -1 3 464.505 4.879 40 30 JJEBHM CCOc1cc(Br)c(Br)c(/C=N/c2cc([N+](=O)[O-])ccc2OC)c1[O-] ZINC000003139951 520649905 /nfs/dbraw/zinc/64/99/05/520649905.db2.gz BMBDPWYIZASVPN-UFWORHAWSA-N -1 3 474.105 4.983 40 30 JJEBHM COc1ccc(Br)cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2 ZINC000022573188 523492709 /nfs/dbraw/zinc/49/27/09/523492709.db2.gz NAPKPXIARVGPJD-JTQLQIEISA-N -1 3 464.410 4.642 40 30 JJEBHM COc1cc(C=NN2C(=S)N=NC2Cc2cccc3ccccc32)cc(Br)c1[O-] ZINC000008750270 554652536 /nfs/dbraw/zinc/65/25/36/554652536.db2.gz XZRWSLMUOSAFFH-FSJBWODESA-N -1 3 469.364 4.670 40 30 JJEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2C1 ZINC000008896334 554785846 /nfs/dbraw/zinc/78/58/46/554785846.db2.gz SKYXEGVUNCQFON-AWEZNQCLSA-N -1 3 483.619 4.770 40 30 JJEBHM N#Cc1c2c(sc1NC(=O)CSc1n[n-]c(COc3ccc(Cl)cc3)n1)CCCC2 ZINC000020975463 555849274 /nfs/dbraw/zinc/84/92/74/555849274.db2.gz DLUNDFASGWKWFQ-UHFFFAOYSA-N -1 3 459.984 4.580 40 30 JJEBHM O=C(C=Cc1ccccc1)C=C1C(CC(=O)C=Cc2ccccc2)=N[C@@H]2NN(c3ccccc3)C([O-])=C12 ZINC000017142973 556224843 /nfs/dbraw/zinc/22/48/43/556224843.db2.gz UHSXOCZMZZRUJK-HLDCZDHRSA-N -1 3 487.559 4.960 40 30 JJEBHM O=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3[O-])cc2s1)NC[C@H]1CCCO1 ZINC000059474836 569604677 /nfs/dbraw/zinc/60/46/77/569604677.db2.gz ZQTGOOPFGHCBKA-GENGVREBSA-N -1 3 461.996 4.793 40 30 JJEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)c(C#N)c1C ZINC000033749811 569633568 /nfs/dbraw/zinc/63/35/68/569633568.db2.gz QPIRJPAGAZNGKM-UHFFFAOYSA-N -1 3 453.545 4.718 40 30 JJEBHM [O-]C(C=CN=NCCC(O)(C(F)(F)Cl)C(F)(F)Cl)(C(F)(F)Cl)C(F)(F)Cl ZINC000073332511 569704404 /nfs/dbraw/zinc/70/44/04/569704404.db2.gz WZVCDNUTHWTVSU-GBKOTFCMSA-N -1 3 481.982 4.612 40 30 JJEBHM Cc1ccc(NC(=O)C(=O)C(=C([O-])C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000104293880 569844899 /nfs/dbraw/zinc/84/48/99/569844899.db2.gz YHYNNFTUUWTGOF-FBMZYSIKSA-N -1 3 453.494 4.621 40 30 JJEBHM N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(Cl)cc4)cc3)cc2)CC1 ZINC000222702311 569888991 /nfs/dbraw/zinc/88/89/91/569888991.db2.gz UBUGTXDKXLIXBN-UHFFFAOYSA-N -1 3 481.961 4.713 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccccc1[O-] ZINC000408599041 569968022 /nfs/dbraw/zinc/96/80/22/569968022.db2.gz CZLOHEHNZNPXHC-UHFFFAOYSA-N -1 3 473.396 4.947 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OCCC)c2)nnc1-c1ccccc1[O-] ZINC000408599813 569968198 /nfs/dbraw/zinc/96/81/98/569968198.db2.gz LGDUAKHJVLVSBV-UHFFFAOYSA-N -1 3 486.981 4.788 40 30 JJEBHM O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1cc(Br)ccc1[O-] ZINC000408751795 570034529 /nfs/dbraw/zinc/03/45/29/570034529.db2.gz BURQELYJQYUEDZ-MKMNVTDBSA-N -1 3 499.140 4.717 40 30 JJEBHM CCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccc(F)cc1 ZINC000408965628 570087421 /nfs/dbraw/zinc/08/74/21/570087421.db2.gz WNWMZINEDCVXPF-RVROMCMOSA-N -1 3 468.291 4.760 40 30 JJEBHM CCOc1ccc(N=C2S/C(=C\c3ccc([O-])c(I)c3)C(=O)N2C)cc1 ZINC000408964894 570087117 /nfs/dbraw/zinc/08/71/17/570087117.db2.gz TUCBHERESFAERS-RZZJTRJGSA-N -1 3 480.327 4.629 40 30 JJEBHM COc1cc(Br)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1[O-] ZINC000409307136 570198337 /nfs/dbraw/zinc/19/83/37/570198337.db2.gz SXVOGXSSQBVAAC-UHFFFAOYSA-N -1 3 495.171 4.641 40 30 JJEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(NC(N)=S)cc2)c1[O-] ZINC000016688126 520649391 /nfs/dbraw/zinc/64/93/91/520649391.db2.gz WGCATXVVVPRAPV-DNTJNYDQSA-N -1 3 473.190 4.722 40 30 JJEBHM CCOc1ccc(C=[NH+][N-]c2nnc(SCCC(=O)Nc3cccc4ccccc43)[n-]2)cc1 ZINC000009695133 520853523 /nfs/dbraw/zinc/85/35/23/520853523.db2.gz SFKOXGQZCVBUFY-PCLIKHOPSA-N -1 3 460.563 4.924 40 30 JJEBHM CCOc1ccc(C=NNc2nnc(SCCC(=O)Nc3cccc4ccccc43)[n-]2)cc1 ZINC000009695133 520853531 /nfs/dbraw/zinc/85/35/31/520853531.db2.gz SFKOXGQZCVBUFY-PCLIKHOPSA-N -1 3 460.563 4.924 40 30 JJEBHM COc1ccc(/C=N/c2ccc(Br)cc2[C@@H](NCC(=O)[O-])c2ccccc2)cc1 ZINC000016215970 523453064 /nfs/dbraw/zinc/45/30/64/523453064.db2.gz IKJXWIBROSBOOV-HBAGGBEISA-N -1 3 453.336 4.972 40 30 JJEBHM COc1ccc(Br)cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000022573192 523492458 /nfs/dbraw/zinc/49/24/58/523492458.db2.gz NAPKPXIARVGPJD-SNVBAGLBSA-N -1 3 464.410 4.642 40 30 JJEBHM COc1cc(OC)cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 ZINC000008831571 554723024 /nfs/dbraw/zinc/72/30/24/554723024.db2.gz WZQUAXRCEDWJDB-AWEZNQCLSA-N -1 3 457.621 4.915 40 30 JJEBHM COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000014271503 555766345 /nfs/dbraw/zinc/76/63/45/555766345.db2.gz XLRNVZWIZUXUEW-ZDUSSCGKSA-N -1 3 472.592 4.814 40 30 JJEBHM Cc1sc([N-]C(=S)NC(=O)c2cc(I)ccc2Cl)c(C#N)c1C ZINC000014276420 555783643 /nfs/dbraw/zinc/78/36/43/555783643.db2.gz XZZPZXRTKNKUCV-UHFFFAOYSA-N -1 3 475.764 4.621 40 30 JJEBHM COc1ccc(-c2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)[n-]c(=O)c2C#N)cc1 ZINC000022713770 555946865 /nfs/dbraw/zinc/94/68/65/555946865.db2.gz XZCSZZDHQWKWMR-UHFFFAOYSA-N -1 3 477.568 4.641 40 30 JJEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCOCC2)c1[O-] ZINC000032115052 556421846 /nfs/dbraw/zinc/42/18/46/556421846.db2.gz LWWVWCBKMVCSAO-WSDLNYQXSA-N -1 3 484.188 4.903 40 30 JJEBHM Cc1cc(C)c2cc(C#N)c(NCCC[N-]S(=O)(=O)c3ccccc3C(F)(F)F)nc2c1 ZINC000035310899 569680228 /nfs/dbraw/zinc/68/02/28/569680228.db2.gz GTJFFQBSNHQDOG-UHFFFAOYSA-N -1 3 462.497 4.523 40 30 JJEBHM CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)c([O-])c(OCC)c3)S2)cc1 ZINC000100194693 569755051 /nfs/dbraw/zinc/75/50/51/569755051.db2.gz GWGSMGSOQYVJPJ-GZTJUZNOSA-N -1 3 463.353 4.844 40 30 JJEBHM CCOC(=O)N[C@H]([N-]c1nc2ccccc2s1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100923316 569776020 /nfs/dbraw/zinc/77/60/20/569776020.db2.gz MLCBXXOSOXNQIA-JTQLQIEISA-N -1 3 451.339 4.951 40 30 JJEBHM COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102184429 569810841 /nfs/dbraw/zinc/81/08/41/569810841.db2.gz GRHRDDLVMYFUJB-TZRRMPRUSA-N -1 3 485.565 4.558 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1[O-] ZINC000408599935 569968332 /nfs/dbraw/zinc/96/83/32/569968332.db2.gz OZTRMXIQNCXMRO-UHFFFAOYSA-N -1 3 479.787 4.983 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cc(Br)ccc1[O-] ZINC000408600107 569968430 /nfs/dbraw/zinc/96/84/30/569968430.db2.gz USKPHZCBTYQQRC-UHFFFAOYSA-N -1 3 477.359 4.778 40 30 JJEBHM CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc(I)c1[O-] ZINC000408723798 570027627 /nfs/dbraw/zinc/02/76/27/570027627.db2.gz ONBGNWATBDFZGG-LICLKQGHSA-N -1 3 494.354 4.904 40 30 JJEBHM CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)cc(Br)c1[O-] ZINC000408752538 570034658 /nfs/dbraw/zinc/03/46/58/570034658.db2.gz JNXSHEJMQOZXRW-CXUHLZMHSA-N -1 3 478.324 4.662 40 30 JJEBHM CCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccccc1 ZINC000408961649 570086153 /nfs/dbraw/zinc/08/61/53/570086153.db2.gz CYFKQRNTNJANAK-NVTBELRMSA-N -1 3 450.301 4.621 40 30 JJEBHM O=C(COc1c(Br)cc(/C=N/[O-])cc1Br)Nc1ccc(Cl)cc1 ZINC000409225690 570175830 /nfs/dbraw/zinc/17/58/30/570175830.db2.gz QZOMCLGHCXJAJM-FBCYGCLPSA-N -1 3 462.525 4.691 40 30 JJEBHM COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Br)c1[O-] ZINC000409291992 570194169 /nfs/dbraw/zinc/19/41/69/570194169.db2.gz ZDDHGNDIHBUDQM-UHFFFAOYSA-N -1 3 456.340 4.803 40 30 JJEBHM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1[O-] ZINC000409295744 570195165 /nfs/dbraw/zinc/19/51/65/570195165.db2.gz PAJJYGCUMUOOQH-UHFFFAOYSA-N -1 3 465.145 4.633 40 30 JJEBHM COC(=O)c1cc([O-])c2c(c1C(=O)OC)C[C@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C ZINC000008615958 521897501 /nfs/dbraw/zinc/89/75/01/521897501.db2.gz RISQLSDJKWUXJZ-LRLQUIJMSA-N -1 3 452.547 4.511 40 30 JJEBHM COc1cc(Br)c(Br)c(/C=N/c2ccc(CN3CCOCC3)cc2)c1[O-] ZINC000016194675 522022092 /nfs/dbraw/zinc/02/20/92/522022092.db2.gz HGPOUVBJUVZBCT-SSDVNMTOSA-N -1 3 484.188 4.509 40 30 JJEBHM CCc1cc2c([nH]cnc2=NN=Cc2cc(Br)cc(Br)c2[O-])s1 ZINC000016161314 523848129 /nfs/dbraw/zinc/84/81/29/523848129.db2.gz WEZUBQSMEJJAHA-CGOBSMCZSA-N -1 3 456.163 4.930 40 30 JJEBHM O=C(C=Cc1ccccc1)C=C1C(CC(=O)C=Cc2ccccc2)=N[C@@H]2NN(c3ccccc3)C([O-])=C12 ZINC000005664071 527630034 /nfs/dbraw/zinc/63/00/34/527630034.db2.gz UHSXOCZMZZRUJK-KZZZAHLNSA-N -1 3 487.559 4.960 40 30 JJEBHM COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)cc2)cc1OC ZINC000015920281 556067582 /nfs/dbraw/zinc/06/75/82/556067582.db2.gz SLZZUMQTBQDXRN-QFIPXVFZSA-N -1 3 467.905 4.771 40 30 JJEBHM COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1 ZINC000017919771 556271719 /nfs/dbraw/zinc/27/17/19/556271719.db2.gz GRHRDDLVMYFUJB-SGNDLWITSA-N -1 3 485.565 4.558 40 30 JJEBHM COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000136133731 569864573 /nfs/dbraw/zinc/86/45/73/569864573.db2.gz ZPEIYUMLGKDPBB-CCDWMCETSA-N -1 3 499.592 4.867 40 30 JJEBHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)c(C)c2)cc1C ZINC000222811866 569891773 /nfs/dbraw/zinc/89/17/73/569891773.db2.gz RKPPAQGKXJLJOV-UHFFFAOYSA-N -1 3 489.597 4.985 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1cc(Br)ccc1[O-] ZINC000408599956 569968318 /nfs/dbraw/zinc/96/83/18/569968318.db2.gz PMQCZNXFEKFDDW-UHFFFAOYSA-N -1 3 487.379 4.533 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1[O-] ZINC000408600475 569968540 /nfs/dbraw/zinc/96/85/40/569968540.db2.gz ZMALOAZDRMUEEA-UHFFFAOYSA-N -1 3 459.369 4.638 40 30 JJEBHM O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1cc(Br)ccc1[O-] ZINC000408752871 570034731 /nfs/dbraw/zinc/03/47/31/570034731.db2.gz LCSSVPXZUUMPTH-MKMNVTDBSA-N -1 3 454.689 4.608 40 30 JJEBHM CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(I)c1[O-] ZINC000408758423 570036196 /nfs/dbraw/zinc/03/61/96/570036196.db2.gz JSDIMSYBTCZUTJ-BOPFTXTBSA-N -1 3 494.354 4.850 40 30 JJEBHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1Cl ZINC000226083192 570036695 /nfs/dbraw/zinc/03/66/95/570036695.db2.gz WJXRTZDLSROUAF-UHFFFAOYSA-N -1 3 469.950 4.533 40 30 JJEBHM COc1cc(Br)cc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)c1[O-] ZINC000408806548 570047702 /nfs/dbraw/zinc/04/77/02/570047702.db2.gz BFNRMRHCIIBOQI-SOFYXZRVSA-N -1 3 478.324 4.580 40 30 JJEBHM CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000408895391 570066868 /nfs/dbraw/zinc/06/68/68/570066868.db2.gz HKXHHWHWKCAKOR-UHFFFAOYSA-N -1 3 490.394 4.613 40 30 JJEBHM CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)S/C1=N/c1ccc(F)cc1 ZINC000409227615 570176344 /nfs/dbraw/zinc/17/63/44/570176344.db2.gz QVTTXZDBVSACBS-ODJLBJFPSA-N -1 3 451.317 4.926 40 30 JJEBHM C=CCn1c(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@@H]32)nnc1-c1ccccc1[O-] ZINC000408544175 570192361 /nfs/dbraw/zinc/19/23/61/570192361.db2.gz SMPBJQASGGMANL-RXVVDRJESA-N -1 3 474.611 4.931 40 30 JJEBHM COC(=O)c1cc([O-])c2c(c1C(=O)OC)C[C@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]21C ZINC000008615957 521895959 /nfs/dbraw/zinc/89/59/59/521895959.db2.gz RISQLSDJKWUXJZ-XBPVHVAISA-N -1 3 452.547 4.511 40 30 JJEBHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1ccccc1)CCCC2 ZINC000018044833 556279545 /nfs/dbraw/zinc/27/95/45/556279545.db2.gz XZNBMIFJAYRVKG-VJBWXMMDSA-N -1 3 455.539 4.550 40 30 JJEBHM Cc1ccc(Nc2nc(N=NCc3ccncc3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000032926501 556543682 /nfs/dbraw/zinc/54/36/82/556543682.db2.gz JEXINCTVQRQZJA-QFEZKATASA-N -1 3 455.482 4.725 40 30 JJEBHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@H]3c1ccco1)CCCC2 ZINC000090443183 569720770 /nfs/dbraw/zinc/72/07/70/569720770.db2.gz PEKOAXRGSBGSSR-HKBOAZHASA-N -1 3 479.945 4.796 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cc(Br)ccc1[O-] ZINC000408599218 569968216 /nfs/dbraw/zinc/96/82/16/569968216.db2.gz GALUGNIIWYVSHQ-UHFFFAOYSA-N -1 3 473.396 4.947 40 30 JJEBHM COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc3c(c2)OCO3)ccc1[O-] ZINC000408720679 570026520 /nfs/dbraw/zinc/02/65/20/570026520.db2.gz BZNPISQUVLRJEB-YSURURNPSA-N -1 3 466.291 4.957 40 30 JJEBHM COc1c([O-])ccc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn32)c1[N+](=O)[O-] ZINC000408721673 570027073 /nfs/dbraw/zinc/02/70/73/570027073.db2.gz WWMBGLZKVWBCCB-ZVBGSRNCSA-N -1 3 457.240 4.730 40 30 JJEBHM COc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc(I)c1[O-] ZINC000408723745 570027651 /nfs/dbraw/zinc/02/76/51/570027651.db2.gz IBZSDXHASGDYCG-CXUHLZMHSA-N -1 3 480.327 4.514 40 30 JJEBHM COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc(I)c1[O-] ZINC000408749796 570033761 /nfs/dbraw/zinc/03/37/61/570033761.db2.gz ULYGPCHLCBLMHD-VGOFMYFVSA-N -1 3 486.718 4.550 40 30 JJEBHM CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(Cl)c1[O-] ZINC000408907560 570071257 /nfs/dbraw/zinc/07/12/57/570071257.db2.gz NQWMOEUPWMWCSN-PUCVJYRNSA-N -1 3 460.939 4.855 40 30 JJEBHM C=CCOc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1OC ZINC000409149538 570148620 /nfs/dbraw/zinc/14/86/20/570148620.db2.gz JENNNUNHTPKJHR-XDHOZWIPSA-N -1 3 474.991 4.768 40 30 JJEBHM O=C(COc1c(Br)cc(/C=N\[O-])cc1Br)Nc1ccccc1Cl ZINC000409262427 570187757 /nfs/dbraw/zinc/18/77/57/570187757.db2.gz DMUCIGZPXCEMFN-GXHLCREISA-N -1 3 462.525 4.691 40 30 JJEBHM COc1cc(Br)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1[O-] ZINC000409292757 570194402 /nfs/dbraw/zinc/19/44/02/570194402.db2.gz VDZXWIHAOHFXQU-UHFFFAOYSA-N -1 3 456.340 4.803 40 30 JJEBHM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(Cl)c1[O-] ZINC000409294234 570194839 /nfs/dbraw/zinc/19/48/39/570194839.db2.gz AOEPWZKCNBHPDD-UHFFFAOYSA-N -1 3 464.747 4.922 40 30 JJEBHM COc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCOCC2)c1[O-] ZINC000003191602 194236945 /nfs/dbraw/zinc/23/69/45/194236945.db2.gz NKBQTRLINSQAMY-SRZZPIQSSA-N -1 3 470.161 4.513 40 30 JJEBHM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/CCCN1CCOCC1 ZINC000016450134 526323994 /nfs/dbraw/zinc/32/39/94/526323994.db2.gz SWPCGTXKGZDIDL-BUVRLJJBSA-N -1 3 451.792 4.540 40 30 JJEBHM CCOc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1c(Cl)ccc(Cl)c1Cl ZINC000006143377 554508767 /nfs/dbraw/zinc/50/87/67/554508767.db2.gz RMLRCKGYRKMJAF-PGGKNCGUSA-N -1 3 482.755 4.857 40 30 JJEBHM COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000008741739 554644386 /nfs/dbraw/zinc/64/43/86/554644386.db2.gz ZPEIYUMLGKDPBB-DSNGMDLFSA-N -1 3 499.592 4.867 40 30 JJEBHM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OCC)cc3)cc2)ccc1OC ZINC000014400265 555805603 /nfs/dbraw/zinc/80/56/03/555805603.db2.gz RABJCXJAHDUNRL-UHFFFAOYSA-N -1 3 466.559 4.876 40 30 JJEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c(C#N)c1C ZINC000032122966 556426219 /nfs/dbraw/zinc/42/62/19/556426219.db2.gz UJDIJMUMWSYJDG-UHFFFAOYSA-N -1 3 479.583 4.811 40 30 JJEBHM COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100865837 569772797 /nfs/dbraw/zinc/77/27/97/569772797.db2.gz GRHRDDLVMYFUJB-HJOGWXRNSA-N -1 3 485.565 4.558 40 30 JJEBHM C/N=c1/scc(-c2cccc(Br)c2)n1/N=C/c1cc(Br)c([O-])c(OC)c1 ZINC000102960257 569830076 /nfs/dbraw/zinc/83/00/76/569830076.db2.gz UVVLIWUAELJFLK-VJMGWPPVSA-N -1 3 497.212 4.869 40 30 JJEBHM COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1 ZINC000137612650 569865050 /nfs/dbraw/zinc/86/50/50/569865050.db2.gz GRHRDDLVMYFUJB-KMDXXIMOSA-N -1 3 485.565 4.558 40 30 JJEBHM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OCC)cc3)cc2)cc1 ZINC000408682426 570012860 /nfs/dbraw/zinc/01/28/60/570012860.db2.gz YOZJTYZCHZQXOP-UHFFFAOYSA-N -1 3 452.532 4.703 40 30 JJEBHM O=C1NC(=Nc2ccccc2Br)S/C1=C/c1cc(Br)ccc1[O-] ZINC000408748404 570033204 /nfs/dbraw/zinc/03/32/04/570033204.db2.gz DAFFIARFVDAATN-RIYZIHGNSA-N -1 3 454.143 4.809 40 30 JJEBHM COc1cc(/C=N\[O-])cc(I)c1OCc1ccc(Cl)c(Cl)c1 ZINC000226327404 570037553 /nfs/dbraw/zinc/03/75/53/570037553.db2.gz CTXBQDIEHKHORO-GXHLCREISA-N -1 3 452.075 4.994 40 30 JJEBHM CCc1ccccc1/N=C1\S/C(=C/c2cc(I)c([O-])c(OC)c2)C(=O)N1C ZINC000408913245 570074037 /nfs/dbraw/zinc/07/40/37/570074037.db2.gz PPDSQXYAPAYCDN-SLHJDRLVSA-N -1 3 494.354 4.802 40 30 JJEBHM Cc1cccc(N=C2NC(=O)/C(=C/c3ccc([O-])c(I)c3)S2)c1C ZINC000408964782 570087109 /nfs/dbraw/zinc/08/71/09/570087109.db2.gz SDGVZHCGTSKCDG-SXGWCWSVSA-N -1 3 450.301 4.505 40 30 JJEBHM CCN1C(=O)/C(=C\c2cc(I)c([O-])c(OC)c2)S/C1=N/c1ccc(F)cc1 ZINC000409247313 570184656 /nfs/dbraw/zinc/18/46/56/570184656.db2.gz MMHKIISJYJTMHN-ODJLBJFPSA-N -1 3 498.317 4.768 40 30 JJEBHM Cc1ccc(C)c(NC(=O)COc2c(Br)cc(/C=N\[O-])cc2Br)c1 ZINC000409271517 570189265 /nfs/dbraw/zinc/18/92/65/570189265.db2.gz LXPQQFSTIILNDT-ZBKNUEDVSA-N -1 3 456.134 4.654 40 30 JJEBHM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(Br)c1[O-] ZINC000409280419 570191135 /nfs/dbraw/zinc/19/11/35/570191135.db2.gz JEQOQIILCYSAIX-UHFFFAOYSA-N -1 3 495.171 4.641 40 30 JJEBHM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc(Cl)c1[O-] ZINC000409288513 570193229 /nfs/dbraw/zinc/19/32/29/570193229.db2.gz APORZKDYVYIIBG-UHFFFAOYSA-N -1 3 464.747 4.706 40 30 JJEBHM O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(O)cc1[O-] ZINC000409293516 570194708 /nfs/dbraw/zinc/19/47/08/570194708.db2.gz KOZPAELLQCOCGV-UHFFFAOYSA-N -1 3 476.286 4.866 40 30 JJEBHM COc1cc(Cl)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1[O-] ZINC000409295626 570195203 /nfs/dbraw/zinc/19/52/03/570195203.db2.gz FUUYGTPPTCQBGM-UHFFFAOYSA-N -1 3 450.720 4.532 40 30 JJEBHM CC1=NN(c2cc(Cl)ccc2[N+](=O)[O-])C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1[O-] ZINC000016249430 520890043 /nfs/dbraw/zinc/89/00/43/520890043.db2.gz ZSFUMQZBZCKKCW-MHWRWJLKSA-N -1 3 486.875 4.741 40 30 JJEBHM O=C1N/C(=N\N=C\c2ccccc2[O-])S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000015134904 527043361 /nfs/dbraw/zinc/04/33/61/527043361.db2.gz NLWXFASJSUFHAA-RJVQDEGTSA-N -1 3 468.878 4.808 40 30 JJEBHM O=C(CSc1nnc([N-][NH+]=Cc2ccccc2Cl)[n-]1)NCc1ccc(Cl)c(Cl)c1 ZINC000020494510 527049037 /nfs/dbraw/zinc/04/90/37/527049037.db2.gz REEYMZQIXQHSQT-NUGSKGIGSA-N -1 3 469.785 4.619 40 30 JJEBHM Cc1ccccc1N1OC2=C([O-])N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1cccs1 ZINC000008741686 554644422 /nfs/dbraw/zinc/64/44/22/554644422.db2.gz ODKVWSKHQDRQMD-YPAWHYETSA-N -1 3 475.595 4.920 40 30 JJEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c(C#N)c1C ZINC000008832964 554729078 /nfs/dbraw/zinc/72/90/78/554729078.db2.gz KYKISXAIQIEURD-UHFFFAOYSA-N -1 3 479.583 4.811 40 30 JJEBHM COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc(Br)c1[O-] ZINC000009762841 555487978 /nfs/dbraw/zinc/48/79/78/555487978.db2.gz ANLOIGVTACEISF-SCDVKCJHSA-N -1 3 474.167 4.900 40 30 JJEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc4c(c3)OCCO4)sc2C1 ZINC000014271547 555766662 /nfs/dbraw/zinc/76/66/62/555766662.db2.gz TXHORONXKCIQFY-CQSZACIVSA-N -1 3 455.605 4.669 40 30 JJEBHM CCC(=C([O-])NC(=Nc1nc(C)cc(C)n1)NCCc1c[nH]c2ccc(OC)cc12)c1ccccc1 ZINC000014729803 555838848 /nfs/dbraw/zinc/83/88/48/555838848.db2.gz UMCFVAUTJHPMCQ-QHCPKHFHSA-N -1 3 484.604 4.904 40 30 JJEBHM COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccccc2Cl)cc1OC ZINC000015920283 556067659 /nfs/dbraw/zinc/06/76/59/556067659.db2.gz VAZCQBJSCLHWMS-QFIPXVFZSA-N -1 3 467.905 4.771 40 30 JJEBHM O=S(=O)(c1ccc(NN=Cc2ccccc2[O-])cc1)c1ccc(NN=Cc2ccccc2O)cc1 ZINC000016991108 556195149 /nfs/dbraw/zinc/19/51/49/556195149.db2.gz CVWGODKXKINHNQ-XUIWWLCJSA-N -1 3 486.553 4.823 40 30 JJEBHM O=C(C=Cc1ccccc1)C=C1C(CC(=O)C=Cc2ccccc2)=N[C@@H]2NN(c3ccccc3)C([O-])=C12 ZINC000017142972 556224734 /nfs/dbraw/zinc/22/47/34/556224734.db2.gz UHSXOCZMZZRUJK-NLHPSGQNSA-N -1 3 487.559 4.960 40 30 JJEBHM O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc(N3CCNCC3)cc2)c1[O-] ZINC000019418468 556347877 /nfs/dbraw/zinc/34/78/77/556347877.db2.gz AYFOYPMCEXVOMI-JVWAILMASA-N -1 3 450.926 4.705 40 30 JJEBHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1ccccc1)CCCC2 ZINC000100766285 569769321 /nfs/dbraw/zinc/76/93/21/569769321.db2.gz XZNBMIFJAYRVKG-ZLNRFVROSA-N -1 3 455.539 4.550 40 30 JJEBHM CCOc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000110342431 569860706 /nfs/dbraw/zinc/86/07/06/569860706.db2.gz WDTBQCRVZJLAOS-WNFQYIGGSA-N -1 3 462.127 4.980 40 30 JJEBHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)c1 ZINC000222695475 569888777 /nfs/dbraw/zinc/88/87/77/569888777.db2.gz QWWAZFLFBMKVTQ-UHFFFAOYSA-N -1 3 475.570 4.677 40 30 JJEBHM C=CCOc1ccc(NC(=O)C2([N-]S(=O)(=O)Cc3ccc(Cl)cc3F)CC2)c2ccccc12 ZINC000225928791 570028195 /nfs/dbraw/zinc/02/81/95/570028195.db2.gz GRPVVZMPPYSIBE-UHFFFAOYSA-N -1 3 488.968 4.788 40 30 JJEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000408849268 570055204 /nfs/dbraw/zinc/05/52/04/570055204.db2.gz ZGXVQSAVVUHPKM-LJQANCHMSA-N -1 3 484.346 4.685 40 30 JJEBHM CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccc2ncccc2c1 ZINC000408965174 570087231 /nfs/dbraw/zinc/08/72/31/570087231.db2.gz UICBSLMOASFFBD-ONBPWHQPSA-N -1 3 487.322 4.779 40 30 JJEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OCC)c1OCc1ccc(C)cc1 ZINC000409076268 570120140 /nfs/dbraw/zinc/12/01/40/570120140.db2.gz AIKGTJBVIOBKCI-HYARGMPZSA-N -1 3 450.560 4.808 40 30 JJEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000409076838 570120215 /nfs/dbraw/zinc/12/02/15/570120215.db2.gz CMLYEYZNSYIXDZ-FYJGNVAPSA-N -1 3 454.523 4.638 40 30 JJEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1OCc1cccc(Cl)c1 ZINC000409083940 570122444 /nfs/dbraw/zinc/12/24/44/570122444.db2.gz LWVIZYNYXKJORG-UDWIEESQSA-N -1 3 456.951 4.763 40 30 JJEBHM CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(I)c1[O-] ZINC000408535139 570189733 /nfs/dbraw/zinc/18/97/33/570189733.db2.gz YBOVDKHHDXHMSG-YBEGLDIGSA-N -1 3 480.327 4.596 40 30 JJEBHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-] ZINC000009762401 520785888 /nfs/dbraw/zinc/78/58/88/520785888.db2.gz BEQQSKJCJFDMOE-ZPDQPEGFSA-N -1 3 456.926 4.675 40 30 JJEBHM Cc1cc(I)cc(/C=N/CCCNc2ccc([N+](=O)[O-])cc2Cl)c1[O-] ZINC000016269512 525011700 /nfs/dbraw/zinc/01/17/00/525011700.db2.gz UKTZTFUJQUWFCY-KEBDBYFISA-N -1 3 473.698 4.788 40 30 JJEBHM Cc1ccc(S(=O)(=O)N/N=C(\CSc2nc3ccccc3o2)c2ccc(C)cc2[O-])cc1 ZINC000016310050 525513050 /nfs/dbraw/zinc/51/30/50/525513050.db2.gz KGAGRWIZEJBFDU-LKUDQCMESA-N -1 3 467.572 4.625 40 30 JJEBHM [O-]c1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc(N2CCNCC2)cc1 ZINC000016480928 526324803 /nfs/dbraw/zinc/32/48/03/526324803.db2.gz UKLCFYQIVUASOB-WPWMEQJKSA-N -1 3 450.380 4.906 40 30 JJEBHM COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000014271505 555766702 /nfs/dbraw/zinc/76/67/02/555766702.db2.gz XLRNVZWIZUXUEW-CYBMUJFWSA-N -1 3 472.592 4.814 40 30 JJEBHM COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccccc2Cl)cc1OC ZINC000015920284 556067598 /nfs/dbraw/zinc/06/75/98/556067598.db2.gz VAZCQBJSCLHWMS-JOCHJYFZSA-N -1 3 467.905 4.771 40 30 JJEBHM CCOc1ccc(-n2c(=O)c(N=Nc3ccccc3OC)c([O-])n(-c3ccc(C)cc3)c2=S)cc1 ZINC000016981981 556195174 /nfs/dbraw/zinc/19/51/74/556195174.db2.gz PAYAZWGIASLFSB-NFFVHWSESA-N -1 3 488.569 4.535 40 30 JJEBHM CCOc1ccc(-n2c([O-])c(N=Nc3ccccc3OC)c(=O)n(-c3ccc(C)cc3)c2=S)cc1 ZINC000016981981 556195176 /nfs/dbraw/zinc/19/51/76/556195176.db2.gz PAYAZWGIASLFSB-NFFVHWSESA-N -1 3 488.569 4.535 40 30 JJEBHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc(F)cc2)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000018077266 556283897 /nfs/dbraw/zinc/28/38/97/556283897.db2.gz PZUVAZKEWUDVGP-UHFFFAOYSA-N -1 3 463.492 4.685 40 30 JJEBHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@@H]3c1ccco1)CCCC2 ZINC000090443181 569720782 /nfs/dbraw/zinc/72/07/82/569720782.db2.gz PEKOAXRGSBGSSR-NJYVYQBISA-N -1 3 479.945 4.796 40 30 JJEBHM CCOc1ccc(-n2c(=O)c(N=Nc3ccccc3OC)c([O-])n(-c3ccc(C)cc3)c2=S)cc1 ZINC000104142299 569841983 /nfs/dbraw/zinc/84/19/83/569841983.db2.gz PAYAZWGIASLFSB-WEMUOSSPSA-N -1 3 488.569 4.535 40 30 JJEBHM CCOc1ccc(-n2c([O-])c(N=Nc3ccccc3OC)c(=O)n(-c3ccc(C)cc3)c2=S)cc1 ZINC000104142299 569841984 /nfs/dbraw/zinc/84/19/84/569841984.db2.gz PAYAZWGIASLFSB-WEMUOSSPSA-N -1 3 488.569 4.535 40 30 JJEBHM COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(Br)c1[O-] ZINC000408753864 570034974 /nfs/dbraw/zinc/03/49/74/570034974.db2.gz RBOGPVCFQZTZOL-MKMNVTDBSA-N -1 3 484.715 4.617 40 30 JJEBHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)c(Cl)c2)cc1 ZINC000226080689 570036542 /nfs/dbraw/zinc/03/65/42/570036542.db2.gz AQUCXPKSRPXVOD-UHFFFAOYSA-N -1 3 499.976 4.623 40 30 JJEBHM CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408905933 570070731 /nfs/dbraw/zinc/07/07/31/570070731.db2.gz GJYGHMXEKSGGGH-ZRXYRDEMSA-N -1 3 491.363 4.574 40 30 JJEBHM CCOCCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccccc1 ZINC000408961758 570086099 /nfs/dbraw/zinc/08/60/99/570086099.db2.gz DUNAHWQEFDFUPI-FNUYTPMSSA-N -1 3 494.354 4.637 40 30 JJEBHM COCCCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccccc1 ZINC000408963486 570086791 /nfs/dbraw/zinc/08/67/91/570086791.db2.gz OAVFNEOKHCFAQL-FNUYTPMSSA-N -1 3 494.354 4.637 40 30 JJEBHM Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc([O-])c(I)c3)S2)c1 ZINC000408963330 570086807 /nfs/dbraw/zinc/08/68/07/570086807.db2.gz NCQWYFYHSXHIQF-SXGWCWSVSA-N -1 3 450.301 4.505 40 30 JJEBHM COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1[O-] ZINC000408527780 570186490 /nfs/dbraw/zinc/18/64/90/570186490.db2.gz BSEAEUWGNVSJPH-ZSOIEALJSA-N -1 3 486.718 4.550 40 30 JJEBHM COc1cc(Br)c(Br)c(/C=N/CCCNc2ccc([N+](=O)[O-])cc2)c1[O-] ZINC000016194670 522021124 /nfs/dbraw/zinc/02/11/24/522021124.db2.gz XMDQDRUWRNUBQT-KEBDBYFISA-N -1 3 487.148 4.755 40 30 JJEBHM Cc1ccccc1N1OC2=C([O-])N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1cccs1 ZINC000008741687 554644326 /nfs/dbraw/zinc/64/43/26/554644326.db2.gz ODKVWSKHQDRQMD-BHIFYINESA-N -1 3 475.595 4.920 40 30 JJEBHM CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000101247229 569788086 /nfs/dbraw/zinc/78/80/86/569788086.db2.gz CZXINPNTHRBICH-QKDODKLFSA-N -1 3 497.551 4.797 40 30 JJEBHM CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000102767408 569823322 /nfs/dbraw/zinc/82/33/22/569823322.db2.gz CZXINPNTHRBICH-KWXIBIRDSA-N -1 3 497.551 4.797 40 30 JJEBHM Cc1ccc(NC(=O)C(=O)C(=C([O-])C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000102984571 569830476 /nfs/dbraw/zinc/83/04/76/569830476.db2.gz YHYNNFTUUWTGOF-UGAWCQMHSA-N -1 3 453.494 4.621 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2cc(C)ccc2F)nnc1-c1cc(Br)ccc1[O-] ZINC000408599868 569968192 /nfs/dbraw/zinc/96/81/92/569968192.db2.gz NGUQULUNVBNBAB-UHFFFAOYSA-N -1 3 477.359 4.778 40 30 JJEBHM COc1cc(/C=N\[O-])cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000226364218 570037616 /nfs/dbraw/zinc/03/76/16/570037616.db2.gz ZAAUKQVLWSVCNG-GXHLCREISA-N -1 3 452.075 4.994 40 30 JJEBHM CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccc(Cl)cc1 ZINC000408961111 570085878 /nfs/dbraw/zinc/08/58/78/570085878.db2.gz ADLMWFQDIUSRSX-KTVYXKAUSA-N -1 3 470.719 4.884 40 30 JJEBHM O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccc([O-])c(I)c1 ZINC000408962874 570086542 /nfs/dbraw/zinc/08/65/42/570086542.db2.gz KTSQVLAEGMOZFL-AUWJEWJLSA-N -1 3 456.692 4.542 40 30 JJEBHM CCOc1cc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc(Cl)c1[O-] ZINC000408975190 570089548 /nfs/dbraw/zinc/08/95/48/570089548.db2.gz KDEZPMGJMJECEK-VULFUBBASA-N -1 3 485.951 4.948 40 30 JJEBHM CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000409241871 570182291 /nfs/dbraw/zinc/18/22/91/570182291.db2.gz ZDMKQZBSJTZEKZ-SYFXMVHNSA-N -1 3 463.353 4.796 40 30 JJEBHM Cc1ccc(NC(=O)COc2c(Br)cc(/C=N\[O-])cc2Br)cc1Cl ZINC000409264422 570188230 /nfs/dbraw/zinc/18/82/30/570188230.db2.gz FQZDMKRRBLRSKT-SCDVKCJHSA-N -1 3 476.552 4.999 40 30 JJEBHM CN(C)c1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c([O-])c1 ZINC000409303397 570197392 /nfs/dbraw/zinc/19/73/92/570197392.db2.gz IRPURORBAVTXKK-UHFFFAOYSA-N -1 3 452.436 4.736 40 30 JJEBHM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(OC)c1 ZINC000409313832 570199721 /nfs/dbraw/zinc/19/97/21/570199721.db2.gz DKJXVSSNHSRIDL-UHFFFAOYSA-N -1 3 464.747 4.751 40 30 JJEBHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-] ZINC000009836740 520784745 /nfs/dbraw/zinc/78/47/45/520784745.db2.gz BEQQSKJCJFDMOE-VTOVKPRRSA-N -1 3 456.926 4.675 40 30 JJEBHM COc1cc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(Br)c1[O-] ZINC000012467457 522003682 /nfs/dbraw/zinc/00/36/82/522003682.db2.gz PJYYDZLAGOZOGP-YUMHPJSZSA-N -1 3 478.390 4.885 40 30 JJEBHM COc1cc(OC)cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 ZINC000008831570 554723029 /nfs/dbraw/zinc/72/30/29/554723029.db2.gz WZQUAXRCEDWJDB-CQSZACIVSA-N -1 3 457.621 4.915 40 30 JJEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2cccc3c(Br)cccc23)c(C#N)c1C ZINC000014274053 555775676 /nfs/dbraw/zinc/77/56/76/555775676.db2.gz DFRXBVNXQDONDV-UHFFFAOYSA-N -1 3 488.388 4.757 40 30 JJEBHM CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000018066685 556282701 /nfs/dbraw/zinc/28/27/01/556282701.db2.gz CZXINPNTHRBICH-PVHODMMVSA-N -1 3 497.551 4.797 40 30 JJEBHM CCOC(=O)N[C@@H]([N-]c1nc2ccccc2s1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100923317 569775954 /nfs/dbraw/zinc/77/59/54/569775954.db2.gz MLCBXXOSOXNQIA-SNVBAGLBSA-N -1 3 451.339 4.951 40 30 JJEBHM O=S(=O)(c1ccc(NN=Cc2ccccc2[O-])cc1)c1ccc(NN=Cc2ccccc2O)cc1 ZINC000104374046 569845352 /nfs/dbraw/zinc/84/53/52/569845352.db2.gz CVWGODKXKINHNQ-HJTNQMAYSA-N -1 3 486.553 4.823 40 30 JJEBHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1C ZINC000222681577 569888388 /nfs/dbraw/zinc/88/83/88/569888388.db2.gz CMWKEGAPQSBJRS-UHFFFAOYSA-N -1 3 475.570 4.677 40 30 JJEBHM Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000222805176 569891601 /nfs/dbraw/zinc/89/16/01/569891601.db2.gz QYLVMRNMPLFWNV-UHFFFAOYSA-N -1 3 479.533 4.508 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cc(Br)ccc1[O-] ZINC000408599193 569968119 /nfs/dbraw/zinc/96/81/19/569968119.db2.gz FULYYCLFLXMGSR-UHFFFAOYSA-N -1 3 473.396 4.947 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCCCC)cc2)nnc1-c1ccccc1[O-] ZINC000408599966 569968245 /nfs/dbraw/zinc/96/82/45/569968245.db2.gz PSSZFRWPHRGBFA-UHFFFAOYSA-N -1 3 466.563 4.524 40 30 JJEBHM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(CC#N)cc1 ZINC000226055777 570034764 /nfs/dbraw/zinc/03/47/64/570034764.db2.gz VQMUXHVVZJXGBC-UHFFFAOYSA-N -1 3 469.950 4.533 40 30 JJEBHM Cc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nnc2-c2ccccc2[O-])c(C)c1 ZINC000408541430 570191643 /nfs/dbraw/zinc/19/16/43/570191643.db2.gz ASTFVXDPXVXFBV-UHFFFAOYSA-N -1 3 455.543 4.859 40 30 JJEBHM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1[O-] ZINC000409316231 570200196 /nfs/dbraw/zinc/20/01/96/570200196.db2.gz PMWSNSKUTIHIFW-UHFFFAOYSA-N -1 3 464.747 4.751 40 30 JJEBHM O=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3[O-])cc2s1)NC[C@@H]1CCCO1 ZINC000059474835 195403953 /nfs/dbraw/zinc/40/39/53/195403953.db2.gz ZQTGOOPFGHCBKA-VYPBGABDSA-N -1 3 461.996 4.793 40 30 JJEBHM CCN(CC)c1ccc(C=[NH+][N-]c2nnc(SCC(=O)c3ccc(Br)cc3)[n-]2)cc1 ZINC000020608652 520883547 /nfs/dbraw/zinc/88/35/47/520883547.db2.gz BCBIDXJUTODOMB-YDZHTSKRSA-N -1 3 487.427 4.834 40 30 JJEBHM COC(=O)c1cc([O-])c2c(c1C(=O)OC)C[C@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C ZINC000008615955 521896416 /nfs/dbraw/zinc/89/64/16/521896416.db2.gz RISQLSDJKWUXJZ-LKKTYVJGSA-N -1 3 452.547 4.511 40 30 JJEBHM COC(=O)c1cc([O-])c2c(c1C(=O)OC)C[C@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000008615956 521897045 /nfs/dbraw/zinc/89/70/45/521897045.db2.gz RISQLSDJKWUXJZ-GCZWSWQTSA-N -1 3 452.547 4.511 40 30 JJEBHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(N/N=C3/SC(=N)N=C3c3ccc(F)cc3)c2)cc1 ZINC000009546238 524692673 /nfs/dbraw/zinc/69/26/73/524692673.db2.gz QQYHEJIEMMIXPT-KCGLNWASSA-N -1 3 497.577 4.840 40 30 JJEBHM COc1cccc(OC)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000022564615 526216387 /nfs/dbraw/zinc/21/63/87/526216387.db2.gz UNZMDFBLMIJNJO-ZDUSSCGKSA-N -1 3 457.621 4.915 40 30 JJEBHM Cc1ccc(NC(=O)CN2C(=O)/C(=N\N=C\c3c([O-])ccc4ccccc43)c3ccccc32)cc1 ZINC000000822007 553786700 /nfs/dbraw/zinc/78/67/00/553786700.db2.gz OONHJTPITRFGAN-ZJDXEQSUSA-N -1 3 462.509 4.662 40 30 JJEBHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1ccccc1)CCCC2 ZINC000008741545 554643968 /nfs/dbraw/zinc/64/39/68/554643968.db2.gz XZNBMIFJAYRVKG-ZRBLBEILSA-N -1 3 455.539 4.550 40 30 JJEBHM COc1ccc(Nc2nc(N=NCc3ccccc3OC)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872710 554769248 /nfs/dbraw/zinc/76/92/48/554769248.db2.gz WNBLDWWFSXBJGI-MFKUBSTISA-N -1 3 486.492 4.730 40 30 JJEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc4c(c3)OCCO4)sc2C1 ZINC000014271549 555766755 /nfs/dbraw/zinc/76/67/55/555766755.db2.gz TXHORONXKCIQFY-AWEZNQCLSA-N -1 3 455.605 4.669 40 30 JJEBHM CCC(=C([O-])NC(=Nc1nc(C)cc(C)n1)NCCc1c[nH]c2ccc(OC)cc12)c1ccccc1 ZINC000014729802 555838857 /nfs/dbraw/zinc/83/88/57/555838857.db2.gz UMCFVAUTJHPMCQ-HSZRJFAPSA-N -1 3 484.604 4.904 40 30 JJEBHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)c1 ZINC000222688637 569888629 /nfs/dbraw/zinc/88/86/29/569888629.db2.gz NWIGHHLTWVZTAP-UHFFFAOYSA-N -1 3 475.570 4.677 40 30 JJEBHM COc1cc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)cc(Br)c1[O-] ZINC000408743753 570032954 /nfs/dbraw/zinc/03/29/54/570032954.db2.gz XXFXPPRTVFNZIM-AUWJEWJLSA-N -1 3 484.169 4.817 40 30 JJEBHM COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(Br)c1[O-] ZINC000408754476 570035211 /nfs/dbraw/zinc/03/52/11/570035211.db2.gz VFOIYQSKCNGBEE-MKMNVTDBSA-N -1 3 484.715 4.617 40 30 JJEBHM CCOc1cc(/C=N/[O-])cc(I)c1OCc1ccc(Br)cc1 ZINC000226329270 570037494 /nfs/dbraw/zinc/03/74/94/570037494.db2.gz WFDUYOVVKFRFRX-DJKKODMXSA-N -1 3 476.108 4.840 40 30 JJEBHM CCN1C(=O)/C(=C\c2cc(I)c([O-])c(OC)c2)S/C1=N\c1ccc(C)cc1 ZINC000408906450 570070902 /nfs/dbraw/zinc/07/09/02/570070902.db2.gz JLPDVWYHCHJGGG-SLHJDRLVSA-N -1 3 494.354 4.938 40 30 JJEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OC(=O)N(C)C)c(OC)c2)ccc1[O-] ZINC000408976010 570089792 /nfs/dbraw/zinc/08/97/92/570089792.db2.gz OMMSUHRZFKVQFT-CVKSISIWSA-N -1 3 460.490 4.535 40 30 JJEBHM COc1cc(/C=N/[O-])cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000253578970 570103973 /nfs/dbraw/zinc/10/39/73/570103973.db2.gz ZAAUKQVLWSVCNG-FBCYGCLPSA-N -1 3 452.075 4.994 40 30 JJEBHM C=CCn1c(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@H]32)nnc1-c1ccccc1[O-] ZINC000408544176 570192440 /nfs/dbraw/zinc/19/24/40/570192440.db2.gz SMPBJQASGGMANL-WIYYLYMNSA-N -1 3 474.611 4.931 40 30 JJEBHM COc1cc(Cl)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c1[O-] ZINC000409293132 570194532 /nfs/dbraw/zinc/19/45/32/570194532.db2.gz JDSVUIXSLWPKTF-UHFFFAOYSA-N -1 3 464.747 4.706 40 30 JJEBHM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1[O-] ZINC000409318313 570200628 /nfs/dbraw/zinc/20/06/28/570200628.db2.gz UTHTUEUEJVHVIH-UHFFFAOYSA-N -1 3 479.172 4.852 40 30 JJEBHM CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3n[n-]c(-c4ccccn4)n3)sc2C1 ZINC000408580172 570206573 /nfs/dbraw/zinc/20/65/73/570206573.db2.gz AXBOBNPAXQKYMI-ZDUSSCGKSA-N -1 3 452.609 4.682 40 30 JJEBHM COc1ccc(/C=N/c2ccc(Br)cc2[C@H](NCC(=O)[O-])c2ccccc2)cc1 ZINC000016215973 523453488 /nfs/dbraw/zinc/45/34/88/523453488.db2.gz IKJXWIBROSBOOV-RWOVVYLESA-N -1 3 453.336 4.972 40 30 JJEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)c1[O-] ZINC000000880504 553817495 /nfs/dbraw/zinc/81/74/95/553817495.db2.gz SKFMLWSUZXLZNV-WSDLNYQXSA-N -1 3 484.188 4.903 40 30 JJEBHM Cc1ccccc1N1OC2=C([O-])N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1ccccc1 ZINC000008741717 554644407 /nfs/dbraw/zinc/64/44/07/554644407.db2.gz DWFDEZFISNNQOH-WXFUMESZSA-N -1 3 469.566 4.858 40 30 JJEBHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1ccccc1)CCCC2 ZINC000100766292 569769301 /nfs/dbraw/zinc/76/93/01/569769301.db2.gz XZNBMIFJAYRVKG-VABKMULXSA-N -1 3 455.539 4.550 40 30 JJEBHM Cc1sc2[n-]c(-c3sc(=NC(=Nc4ccccc4)c4ccccc4)n(C)c3N)nc(=O)c2c1C ZINC000101295113 569790146 /nfs/dbraw/zinc/79/01/46/569790146.db2.gz ISSQJODNBASCKL-SAZWMSFSSA-N -1 3 486.626 4.930 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccccc1[O-] ZINC000408599863 569968218 /nfs/dbraw/zinc/96/82/18/569968218.db2.gz NAPGOMGTOBOVNX-UHFFFAOYSA-N -1 3 459.369 4.638 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cc(Br)ccc1[O-] ZINC000408599965 569968338 /nfs/dbraw/zinc/96/83/38/569968338.db2.gz PSHYCIRLDGTVGF-UHFFFAOYSA-N -1 3 479.787 4.983 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000408600178 569968454 /nfs/dbraw/zinc/96/84/54/569968454.db2.gz WGYDIGJFOCRAFB-UHFFFAOYSA-N -1 3 479.787 4.983 40 30 JJEBHM COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc(O)c(OC)c2)ccc1[O-] ZINC000408720813 570026572 /nfs/dbraw/zinc/02/65/72/570026572.db2.gz DONZSXUNZRJENT-BHGWPJFGSA-N -1 3 468.307 4.943 40 30 JJEBHM N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)cc1 ZINC000226084932 570036751 /nfs/dbraw/zinc/03/67/51/570036751.db2.gz BTJMNOGUEPYECU-UHFFFAOYSA-N -1 3 489.475 4.590 40 30 JJEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000408849263 570055165 /nfs/dbraw/zinc/05/51/65/570055165.db2.gz ZGXVQSAVVUHPKM-IBGZPJMESA-N -1 3 484.346 4.685 40 30 JJEBHM CCOc1cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000408898274 570067768 /nfs/dbraw/zinc/06/77/68/570067768.db2.gz PRFKWXNKWPSNBN-UHFFFAOYSA-N -1 3 459.970 4.894 40 30 JJEBHM O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc([O-])c(I)c1 ZINC000408904883 570070385 /nfs/dbraw/zinc/07/03/85/570070385.db2.gz PYJZDDIGQCPTBL-ZSOIEALJSA-N -1 3 456.692 4.542 40 30 JJEBHM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(I)c1[O-] ZINC000408907602 570071328 /nfs/dbraw/zinc/07/13/28/570071328.db2.gz NYYCDOSHSGVTNZ-SLHJDRLVSA-N -1 3 494.354 4.938 40 30 JJEBHM CCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccc(N(C)C)cc1 ZINC000408966107 570087560 /nfs/dbraw/zinc/08/75/60/570087560.db2.gz YZUYDKZYXJOZCI-OUCYFQBSSA-N -1 3 493.370 4.687 40 30 JJEBHM CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(Br)c1[O-] ZINC000409136692 570142657 /nfs/dbraw/zinc/14/26/57/570142657.db2.gz UHLDBPPLQNKTIC-DHDCSXOGSA-N -1 3 481.755 4.607 40 30 JJEBHM Cc1cccc(NC(=O)COc2c(Br)cc(/C=N\[O-])cc2Br)c1C ZINC000409260467 570187583 /nfs/dbraw/zinc/18/75/83/570187583.db2.gz QPMXMKMGXYMHRY-ZBKNUEDVSA-N -1 3 456.134 4.654 40 30 JJEBHM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(Cl)c1[O-] ZINC000409283022 570191796 /nfs/dbraw/zinc/19/17/96/570191796.db2.gz QDQSKTLMVKLPPR-UHFFFAOYSA-N -1 3 450.720 4.532 40 30 JJEBHM C=CCn1c(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@H]32)nnc1-c1ccccc1[O-] ZINC000408544173 570192461 /nfs/dbraw/zinc/19/24/61/570192461.db2.gz SMPBJQASGGMANL-NQIIRXRSSA-N -1 3 474.611 4.931 40 30 JJEBHM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1[O-] ZINC000409306026 570198065 /nfs/dbraw/zinc/19/80/65/570198065.db2.gz OTHZBLWVPRFEPE-UHFFFAOYSA-N -1 3 479.172 4.807 40 30 JJEBHM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(OCC)c1 ZINC000409315828 570200240 /nfs/dbraw/zinc/20/02/40/570200240.db2.gz KSFSULYSHLCQCZ-UHFFFAOYSA-N -1 3 464.747 4.751 40 30 JJEBHM CC(=[NH+][N-]c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)[n-]1)c1ccc(N)cc1 ZINC000058978757 195386821 /nfs/dbraw/zinc/38/68/21/195386821.db2.gz KNQCJJSXRSNHEN-YPXUMCKCSA-N -1 3 483.907 4.626 40 30 JJEBHM CCOc1cc(/C=C2\S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)cc(Br)c1[O-] ZINC000059399117 195398797 /nfs/dbraw/zinc/39/87/97/195398797.db2.gz NFGDDIJJYOTIBL-ZDLGFXPLSA-N -1 3 461.381 4.930 40 30 JJEBHM C=CCNC(=O)c1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)c(Cl)c1 ZINC000044905006 518943057 /nfs/dbraw/zinc/94/30/57/518943057.db2.gz XRCMJASXMFGMOA-UHFFFAOYSA-N -1 3 483.977 4.617 40 30 JJEBHM CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(I)c1[O-] ZINC000009195349 520638999 /nfs/dbraw/zinc/63/89/99/520638999.db2.gz QVEPDTZWVKDDSA-DNTJNYDQSA-N -1 3 465.118 4.826 40 30 JJEBHM COc1cc(Br)c(Br)c(/C=N/c2ccc(Br)cn2)c1[O-] ZINC000016194681 522021603 /nfs/dbraw/zinc/02/16/03/522021603.db2.gz ZYTRSQJEDWANMP-NGYBGAFCSA-N -1 3 464.939 4.834 40 30 JJEBHM COc1cc(Br)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1[O-] ZINC000016194953 522024777 /nfs/dbraw/zinc/02/47/77/522024777.db2.gz ZBYCWCNTPQCLPN-BHGWPJFGSA-N -1 3 459.262 4.769 40 30 JJEBHM COc1ccc(/C=C2/S/C(=N\c3ccccc3)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000016215809 523413711 /nfs/dbraw/zinc/41/37/11/523413711.db2.gz BMHFIYOHDXTFJJ-LPCFMYKTSA-N -1 3 474.498 4.552 40 30 JJEBHM COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc1Br ZINC000022573182 523681585 /nfs/dbraw/zinc/68/15/85/523681585.db2.gz NRXLWXASDVLUOL-SNVBAGLBSA-N -1 3 464.410 4.642 40 30 JJEBHM C=C(C)[C@H](CC=C(C)C)Cc1c([O-])cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O ZINC000006001630 554499103 /nfs/dbraw/zinc/49/91/03/554499103.db2.gz QKEDJCCCNZWOBS-SGOPFIAHSA-N -1 3 454.519 4.580 40 30 biogenic,in-vitro JJEBHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@@H]3c1ccco1)CCCC2 ZINC000008741679 554644314 /nfs/dbraw/zinc/64/43/14/554644314.db2.gz PEKOAXRGSBGSSR-HBMCJLEFSA-N -1 3 479.945 4.796 40 30 JJEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2C1 ZINC000008896330 554785858 /nfs/dbraw/zinc/78/58/58/554785858.db2.gz SKYXEGVUNCQFON-CQSZACIVSA-N -1 3 483.619 4.770 40 30 JJEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c(C#N)c1C ZINC000009142367 554935484 /nfs/dbraw/zinc/93/54/84/554935484.db2.gz VPOPYMMSSIRXEU-UHFFFAOYSA-N -1 3 472.375 4.547 40 30 JJEBHM Cc1ccccc1N1OC2=C([O-])N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1ccccc1 ZINC000012017565 555885255 /nfs/dbraw/zinc/88/52/55/555885255.db2.gz DWFDEZFISNNQOH-TZRRMPRUSA-N -1 3 469.566 4.858 40 30 JJEBHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(N/N=C3\SC(=N)N=C3c3ccc(F)cc3)c2)cc1 ZINC000102949513 569829836 /nfs/dbraw/zinc/82/98/36/569829836.db2.gz QQYHEJIEMMIXPT-YTZIEHQFSA-N -1 3 497.577 4.840 40 30 JJEBHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)c(C)c2)cc1 ZINC000222764339 569890507 /nfs/dbraw/zinc/89/05/07/569890507.db2.gz YVOQKXSBYHSACX-UHFFFAOYSA-N -1 3 475.570 4.677 40 30 JJEBHM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(I)c1[O-] ZINC000408906068 570070714 /nfs/dbraw/zinc/07/07/14/570070714.db2.gz HARKAVHLUDTAGT-JSDDMWTDSA-N -1 3 480.327 4.548 40 30 JJEBHM C=CCc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc(OC)c1OC ZINC000409144112 570146018 /nfs/dbraw/zinc/14/60/18/570146018.db2.gz XKCGCJDTHGUBTE-UNOMPAQXSA-N -1 3 489.018 4.940 40 30 JJEBHM Cc1ccc(NC(=O)COc2c(Br)cc(/C=N\[O-])cc2Br)cc1C ZINC000409260915 570187548 /nfs/dbraw/zinc/18/75/48/570187548.db2.gz YLKBDHFCXHXYMN-ZBKNUEDVSA-N -1 3 456.134 4.654 40 30 JJEBHM C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc(Br)ccc1[O-] ZINC000408545223 570192775 /nfs/dbraw/zinc/19/27/75/570192775.db2.gz ZSGYXQSZFRGQLC-UHFFFAOYSA-N -1 3 479.787 4.983 40 30 JJEBHM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c(Br)cc1[O-] ZINC000409293000 570194475 /nfs/dbraw/zinc/19/44/75/570194475.db2.gz GKNQVQUQDFGOQR-UHFFFAOYSA-N -1 3 495.171 4.641 40 30 JJEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)C=Cc2ccc(-c3ccccc3)o2)c(C#N)c1C ZINC000408573834 570205293 /nfs/dbraw/zinc/20/52/93/570205293.db2.gz ORGORNMOPQXCDE-ZRDIBKRKSA-N -1 3 465.556 4.891 40 30 JJEBHM CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc(Br)c1[O-] ZINC000009296005 520631056 /nfs/dbraw/zinc/63/10/56/520631056.db2.gz NMHYWHRKEYOXST-QIHNDPBESA-N -1 3 491.363 4.574 40 30 JJEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(CN3CCOCC3)cc2)c1[O-] ZINC000016688124 520649236 /nfs/dbraw/zinc/64/92/36/520649236.db2.gz GOYSTUDUTJVFCN-FSJBWODESA-N -1 3 498.215 4.899 40 30 JJEBHM COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc1Br ZINC000022573176 523681805 /nfs/dbraw/zinc/68/18/05/523681805.db2.gz NRXLWXASDVLUOL-JTQLQIEISA-N -1 3 464.410 4.642 40 30 JJEBHM COc1cccc(OC)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000022564620 526215503 /nfs/dbraw/zinc/21/55/03/526215503.db2.gz UNZMDFBLMIJNJO-CYBMUJFWSA-N -1 3 457.621 4.915 40 30 JJEBHM O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[n-]1)Nc1ccc(C(F)(F)F)cc1 ZINC000020436758 527050332 /nfs/dbraw/zinc/05/03/32/527050332.db2.gz OUOLUQRBMFRLSZ-NUGSKGIGSA-N -1 3 499.316 4.763 40 30 JJEBHM O=C(CSc1nnc([N-][NH+]=Cc2cccc(Br)c2)[n-]1)Nc1ccc(C(F)(F)F)cc1 ZINC000020436758 527050340 /nfs/dbraw/zinc/05/03/40/527050340.db2.gz OUOLUQRBMFRLSZ-NUGSKGIGSA-N -1 3 499.316 4.763 40 30 JJEBHM O=S(=O)(c1ccc(NN=Cc2ccccc2[O-])cc1)c1ccc(NN=Cc2ccccc2O)cc1 ZINC000004721637 527276069 /nfs/dbraw/zinc/27/60/69/527276069.db2.gz CVWGODKXKINHNQ-HJVIKEODSA-N -1 3 486.553 4.823 40 30 JJEBHM Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100766307 569769307 /nfs/dbraw/zinc/76/93/07/569769307.db2.gz RGHRGTBKBUTSJT-HJOGWXRNSA-N -1 3 469.566 4.858 40 30 JJEBHM Cc1ccc(NC(=O)C(=O)C(=C([O-])C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000102984567 569830479 /nfs/dbraw/zinc/83/04/79/569830479.db2.gz YHYNNFTUUWTGOF-XNDYEZDFSA-N -1 3 453.494 4.621 40 30 JJEBHM O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1cc(I)ccc1[O-] ZINC000408721233 570026859 /nfs/dbraw/zinc/02/68/59/570026859.db2.gz FQPOHPVAJRJEPA-RIYZIHGNSA-N -1 3 456.692 4.542 40 30 JJEBHM COc1cc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)cc(Br)c1[O-] ZINC000408749531 570033572 /nfs/dbraw/zinc/03/35/72/570033572.db2.gz QHZOSMYGGJANOK-RIYZIHGNSA-N -1 3 484.169 4.817 40 30 JJEBHM COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1[O-] ZINC000408751790 570034515 /nfs/dbraw/zinc/03/45/15/570034515.db2.gz BSEAEUWGNVSJPH-RIYZIHGNSA-N -1 3 486.718 4.550 40 30 JJEBHM Cc1ccc(N=C2S/C(=C\c3ccc([O-])c(I)c3)C(=O)N2C)cc1C ZINC000408962007 570086308 /nfs/dbraw/zinc/08/63/08/570086308.db2.gz FJVSMWUAWHHHIY-RSLFAZBZSA-N -1 3 464.328 4.847 40 30 JJEBHM C=CCOc1c(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cccc1OC ZINC000408529604 570187260 /nfs/dbraw/zinc/18/72/60/570187260.db2.gz IPTDAQXWLOSPRO-PDGQHHTCSA-N -1 3 474.991 4.768 40 30 JJEBHM Cc1ccc(NC(=O)COc2c(Br)cc(/C=N\[O-])cc2Br)c(C)c1 ZINC000409269469 570188994 /nfs/dbraw/zinc/18/89/94/570188994.db2.gz JROYKCXOAMGMKM-ZBKNUEDVSA-N -1 3 456.134 4.654 40 30 JJEBHM CN(C)c1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c([O-])c1 ZINC000409317290 570200484 /nfs/dbraw/zinc/20/04/84/570200484.db2.gz OSLHJXLEHLWYNA-UHFFFAOYSA-N -1 3 469.383 4.861 40 30 JJEBHM COC(=O)c1sc([N-]C(=S)NC(=O)C=Cc2ccc(-c3ccccc3)o2)c(C#N)c1C ZINC000408571791 570204799 /nfs/dbraw/zinc/20/47/99/570204799.db2.gz FZBFVZBATJGWJU-PKNBQFBNSA-N -1 3 451.529 4.501 40 30 JJEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3n[n-]c(-c4ccccn4)n3)sc2C1 ZINC000408580171 570206599 /nfs/dbraw/zinc/20/65/99/570206599.db2.gz AXBOBNPAXQKYMI-CYBMUJFWSA-N -1 3 452.609 4.682 40 30 JJEBHM N#Cc1c([N-]C(=O)C(F)(F)F)sc2c1c1ccccc1oc1c(=O)c3ccccc3c(=O)c2=1 ZINC000001650465 194130613 /nfs/dbraw/zinc/13/06/13/194130613.db2.gz YVHLTFVHTRFJQO-UHFFFAOYSA-N -1 3 466.396 4.618 40 30 in-vitro JJEBHM O=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C\c1cc(O)c([O-])c(Br)c1 ZINC000015016234 527043686 /nfs/dbraw/zinc/04/36/86/527043686.db2.gz WKSFYLJVVAYFFT-MLPAPPSSSA-N -1 3 459.243 4.771 40 30 JJEBHM Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1 ZINC000012017256 555884997 /nfs/dbraw/zinc/88/49/97/555884997.db2.gz RGHRGTBKBUTSJT-SGNDLWITSA-N -1 3 469.566 4.858 40 30 JJEBHM COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccc(Cl)cc2)cc1OC ZINC000015920282 556067653 /nfs/dbraw/zinc/06/76/53/556067653.db2.gz SLZZUMQTBQDXRN-JOCHJYFZSA-N -1 3 467.905 4.771 40 30 JJEBHM Cc1ccc(NC(=O)C(=O)C(=C([O-])C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000104293874 569844914 /nfs/dbraw/zinc/84/49/14/569844914.db2.gz YHYNNFTUUWTGOF-SRVFIASISA-N -1 3 453.494 4.621 40 30 JJEBHM CCN(CC)c1nc(N=NCc2c(O)ccc3ccccc32)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000408720974 570026660 /nfs/dbraw/zinc/02/66/60/570026660.db2.gz CBAMALBNBZOJFK-MYYYXRDXSA-N -1 3 472.509 4.674 40 30 JJEBHM O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1cc(Br)ccc1[O-] ZINC000408753392 570034899 /nfs/dbraw/zinc/03/48/99/570034899.db2.gz PBYRCBRHFMLBSW-MKMNVTDBSA-N -1 3 454.689 4.608 40 30 JJEBHM COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(Br)c([O-])c(OC)c2)S1 ZINC000408875396 570061022 /nfs/dbraw/zinc/06/10/22/570061022.db2.gz IEMAJCOGCFEJBH-CHHVJCJISA-N -1 3 469.744 4.717 40 30 JJEBHM Cc1cc(I)ccc1/N=C\c1ccc([O-])c(I)c1 ZINC000408904755 570070427 /nfs/dbraw/zinc/07/04/27/570070427.db2.gz OELLHVKDNLJMAV-IUXPMGMMSA-N -1 3 463.056 4.660 40 30 JJEBHM CCN1C(=O)/C(=C\c2cc(Br)ccc2[O-])S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408915323 570075080 /nfs/dbraw/zinc/07/50/80/570075080.db2.gz ZOVYSXKPMFMHPY-SLHJDRLVSA-N -1 3 461.337 4.565 40 30 JJEBHM CCOc1cc(C=NNc2ccc(C(F)(F)F)cc2)cc(I)c1[O-] ZINC000408930676 570079788 /nfs/dbraw/zinc/07/97/88/570079788.db2.gz AOFAHRLHIZPLFT-NKVSQWTQSA-N -1 3 450.198 4.860 40 30 JJEBHM CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Cl)ccc2[O-])C1=O ZINC000409055776 570111634 /nfs/dbraw/zinc/11/16/34/570111634.db2.gz PYUYVTZTTTYBTP-YBEGLDIGSA-N -1 3 464.326 4.561 40 30 JJEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OCC)c1OCc1ccccc1F ZINC000409087490 570123638 /nfs/dbraw/zinc/12/36/38/570123638.db2.gz YZIKLHPBWWVBOU-FYJGNVAPSA-N -1 3 454.523 4.638 40 30 JJEBHM C=CCn1c(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@@H]32)nnc1-c1ccccc1[O-] ZINC000408544172 570192418 /nfs/dbraw/zinc/19/24/18/570192418.db2.gz SMPBJQASGGMANL-GHTZIAJQSA-N -1 3 474.611 4.931 40 30 JJEBHM