smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c([N-]C(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000001003026 194001483 /nfs/dbraw/zinc/00/14/83/194001483.db2.gz ZESJQVLEJLOCPZ-NSHDSACASA-N -1 3 477.537 4.622 50 0 JJAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(OC)cc3)cc2)cc1 ZINC000001116352 194030269 /nfs/dbraw/zinc/03/02/69/194030269.db2.gz UOFYTMPCEUTRDC-UBKPWBPPSA-N -1 3 452.532 4.547 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(NC(=O)C(C)C)c3)cc2)cc1 ZINC000001114240 194029003 /nfs/dbraw/zinc/02/90/03/194029003.db2.gz RIOFJBPYXIUXDQ-UHFFFAOYSA-N -1 3 451.548 4.643 50 0 JJAAHM Cc1ccc(C([O-])=C2[C@@H](c3cccc(Oc4ccccc4)c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000001153367 194051961 /nfs/dbraw/zinc/05/19/61/194051961.db2.gz BQDRPRMARQFALJ-YZUZCNPQSA-N -1 3 470.447 4.891 50 0 JJAAHM O=C(Nc1cccc2ccccc21)c1cc(S(=O)(=O)[N-]C[C@@H]2CCCO2)c(Cl)cc1Cl ZINC000001422349 194118363 /nfs/dbraw/zinc/11/83/63/194118363.db2.gz XVFOJNPALPJLMQ-HNNXBMFYSA-N -1 3 479.385 4.856 50 0 JJAAHM COc1ccc(-c2n[n-]c3c2[C@H](c2cccnc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001444565 194122235 /nfs/dbraw/zinc/12/22/35/194122235.db2.gz OJAVDLAJYILZHX-QFIPXVFZSA-N -1 3 461.319 4.993 50 0 JJAAHM COc1ccc(-c2[n-]nc3c2[C@H](c2cccnc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001444565 194122238 /nfs/dbraw/zinc/12/22/38/194122238.db2.gz OJAVDLAJYILZHX-QFIPXVFZSA-N -1 3 461.319 4.993 50 0 JJAAHM CCOC(=O)[C@@]([O-])(c1ccc(N(C)C(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1)C(F)(F)F ZINC000001873267 194151729 /nfs/dbraw/zinc/15/17/29/194151729.db2.gz DPOQQNBXOKIWPY-IBGZPJMESA-N -1 3 480.266 4.592 50 0 JJAAHM O=S(=O)([N-]c1ccccc1F)c1cccc2c1cccc2S(=O)(=O)Nc1ccccc1F ZINC000002980799 194193716 /nfs/dbraw/zinc/19/37/16/194193716.db2.gz ILQXLFSZLTTWQI-UHFFFAOYSA-N -1 3 474.510 4.720 50 0 JJAAHM Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-]Cc3ccccc3Cl)c2)cc1F ZINC000003022979 194209813 /nfs/dbraw/zinc/20/98/13/194209813.db2.gz QMPAXOBRVDPQQJ-UHFFFAOYSA-N -1 3 450.894 4.657 50 0 JJAAHM CCOC(=O)[C@@]([N-]c1ccc(F)c(Cl)c1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F ZINC000003138680 194230841 /nfs/dbraw/zinc/23/08/41/194230841.db2.gz YRANRUAXCAXUPY-QGZVFWFLSA-N -1 3 453.219 4.796 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCC(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000003328020 194284045 /nfs/dbraw/zinc/28/40/45/194284045.db2.gz GGIFDHGTQAQCSE-UHFFFAOYSA-N -1 3 472.950 4.751 50 0 JJAAHM Cc1ccc(NC(=O)[C@H](C)OC(=O)CSCc2nc(=O)c3c(-c4ccccc4)csc3[n-]2)cc1 ZINC000003413634 194316606 /nfs/dbraw/zinc/31/66/06/194316606.db2.gz DOIWIJKMUYEAEV-INIZCTEOSA-N -1 3 493.610 4.764 50 0 JJAAHM CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1C ZINC000003612857 194340972 /nfs/dbraw/zinc/34/09/72/194340972.db2.gz BWWRVIWNGDVCII-UHFFFAOYSA-N -1 3 456.589 4.844 50 0 JJAAHM CCOC(=O)[C@]([N-]c1ccc(OC(F)(F)Cl)cc1)(NC(=O)c1ccc(F)cc1)C(F)(F)F ZINC000003672624 194358945 /nfs/dbraw/zinc/35/89/45/194358945.db2.gz YYMDOJNSWPAZGO-KRWDZBQOSA-N -1 3 484.780 4.657 50 0 JJAAHM CCOC(=O)[C@@]([N-]c1ccc(OC(F)(F)Cl)cc1)(NC(=O)c1ccccc1)C(F)(F)F ZINC000003672621 194359024 /nfs/dbraw/zinc/35/90/24/194359024.db2.gz NDIJRTCYKBGYEX-QGZVFWFLSA-N -1 3 466.790 4.518 50 0 JJAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(C(=O)N3CCCC[C@H]3C)c2)c1 ZINC000012630257 195062192 /nfs/dbraw/zinc/06/21/92/195062192.db2.gz DZNRRUJBGUQMLP-OAHLLOKOSA-N -1 3 451.386 4.573 50 0 JJAAHM Cc1ccc(-c2csc3[n-]c(CNc4ccccc4C(=O)NC[C@@H]4CCCO4)nc(=O)c23)s1 ZINC000012739632 195100602 /nfs/dbraw/zinc/10/06/02/195100602.db2.gz GBEIXYAZBKXNSY-HNNXBMFYSA-N -1 3 480.615 4.542 50 0 JJAAHM C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000012814627 195146380 /nfs/dbraw/zinc/14/63/80/195146380.db2.gz NILIEGYNLGTICM-LBPRGKRZSA-N -1 3 475.452 4.539 50 0 JJAAHM C[C@H](NC(=O)CSc1nc2cc(S(=O)(=O)[N-]c3ccccc3Cl)ccc2o1)c1ccco1 ZINC000012862864 195160148 /nfs/dbraw/zinc/16/01/48/195160148.db2.gz SWXPNMQBJFBCKX-ZDUSSCGKSA-N -1 3 491.978 4.845 50 0 JJAAHM O=C([O-])[C@@H](c1c[nH]c2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000020677789 195202665 /nfs/dbraw/zinc/20/26/65/195202665.db2.gz ASRHRLGXDJLHTM-AREMUKBSSA-N -1 3 461.512 4.979 50 0 JJAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(N4CCCCC4)nc(C)n3)cc2)cc1 ZINC000021794851 195322194 /nfs/dbraw/zinc/32/21/94/195322194.db2.gz PXATUNOVKGZAMS-UHFFFAOYSA-N -1 3 467.595 4.718 50 0 JJAAHM COc1cc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)cc1OC ZINC000102832573 130318607 /nfs/dbraw/zinc/31/86/07/130318607.db2.gz OLFDAKLXMKTUHM-MCMMXHMISA-N -1 3 466.469 4.864 50 0 JJAAHM COc1cc(OC)c([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)cc1OC ZINC000102832575 130318642 /nfs/dbraw/zinc/31/86/42/130318642.db2.gz OLFDAKLXMKTUHM-DMZKTXOQSA-N -1 3 466.469 4.864 50 0 JJAAHM CCOC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(C)cc1 ZINC000102862194 130334145 /nfs/dbraw/zinc/33/41/45/130334145.db2.gz NYMXESZBJXQADW-XPWALMASSA-N -1 3 490.581 4.901 50 0 JJAAHM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCC([NH+]4CCCCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253602 519838745 /nfs/dbraw/zinc/83/87/45/519838745.db2.gz VLXDWOQFITVJRN-UHFFFAOYSA-N -1 3 485.650 4.764 50 0 JJAAHM CCCc1c(C)nc2ncnn2c1Sc1ccc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000033122341 521337544 /nfs/dbraw/zinc/33/75/44/521337544.db2.gz DJBBDTSZGFIOIJ-UHFFFAOYSA-N -1 3 467.620 4.954 50 0 JJAAHM CCCc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccc(F)c(F)c3)s2)cc1 ZINC000064941248 521406251 /nfs/dbraw/zinc/40/62/51/521406251.db2.gz YECOZJQUJWRDPJ-IBGZPJMESA-N -1 3 492.573 4.547 50 0 JJAAHM CCOC(=O)c1ccc([N-]c2nnc(-c3cc4cc(Br)ccc4oc3=O)s2)cc1 ZINC000006089588 521522335 /nfs/dbraw/zinc/52/23/35/521522335.db2.gz YKGMRPQXRWECKG-UHFFFAOYSA-N -1 3 472.320 4.994 50 0 JJAAHM CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1csc2[N-]C(=O)c1nc2ccccc2s1 ZINC000048984951 521601526 /nfs/dbraw/zinc/60/15/26/521601526.db2.gz IFGMQJSGEGUYQU-UHFFFAOYSA-N -1 3 490.566 4.794 50 0 JJAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1C)[C@H]2c1ccccc1 ZINC000018178279 521752697 /nfs/dbraw/zinc/75/26/97/521752697.db2.gz QKMPHTDEXTYPHQ-BHIFYINESA-N -1 3 476.554 4.511 50 0 JJAAHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2cc(F)cc(F)c2)c2c[nH]c3ccccc32)cc1 ZINC000012509530 522244713 /nfs/dbraw/zinc/24/47/13/522244713.db2.gz DZDJNRWOZCNQCF-JOCHJYFZSA-N -1 3 455.530 4.623 50 0 JJAAHM COc1ccc(-c2cnn3c2nc(C)cc3C)cc1S(=O)(=O)[N-]c1c(C)cccc1Cl ZINC000033171427 523155245 /nfs/dbraw/zinc/15/52/45/523155245.db2.gz VOKVYSPXHXBKQW-UHFFFAOYSA-N -1 3 456.955 4.784 50 0 JJAAHM CCc1ccc([N-]S(=O)(=O)c2ccc(/C=C\c3onc(C)c3NC(=O)C3CC3)cc2)cc1 ZINC000033171086 523995599 /nfs/dbraw/zinc/99/55/99/523995599.db2.gz XIXLXRFNKGAVLF-NVNXTCNLSA-N -1 3 451.548 4.865 50 0 JJAAHM CC[C@H](C)NC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000065074619 524001083 /nfs/dbraw/zinc/00/10/83/524001083.db2.gz NTJYYQDLBOFRDK-SFHVURJKSA-N -1 3 453.564 4.820 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)cc1C ZINC000064941610 524317944 /nfs/dbraw/zinc/31/79/44/524317944.db2.gz FHFMRBYKKVAATD-SFHVURJKSA-N -1 3 492.573 4.520 50 0 JJAAHM Cc1cc(C)cc(C(=O)Oc2coc(CSc3nnc([N-]C(=O)c4cccs4)s3)cc2=O)c1 ZINC000016047910 524372491 /nfs/dbraw/zinc/37/24/91/524372491.db2.gz MKMSLYKKTBDTPN-UHFFFAOYSA-N -1 3 499.595 4.933 50 0 JJAAHM COc1ccccc1N1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(OCc4ccccc4)ccc32)CC1 ZINC000012324375 524559580 /nfs/dbraw/zinc/55/95/80/524559580.db2.gz JGTWZKUAVUCLNV-MHZLTWQESA-N -1 3 471.557 4.703 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1N1CCCN(Cc2cccc(C)c2)C1=O ZINC000034739868 524691861 /nfs/dbraw/zinc/69/18/61/524691861.db2.gz VKVBRAVIHJEAJG-UHFFFAOYSA-N -1 3 479.602 4.945 50 0 JJAAHM COc1ccc([C@@H](c2sc3ncnn3c2[O-])N2CCC(Cc3ccccc3)CC2)cc1OC ZINC000022609369 525214461 /nfs/dbraw/zinc/21/44/61/525214461.db2.gz KKSSCEOMAUBNTE-QFIPXVFZSA-N -1 3 464.591 4.558 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(C)cc3)c2C)cc1 ZINC000008754196 525298153 /nfs/dbraw/zinc/29/81/53/525298153.db2.gz YCNUZLBAKZGPBX-UHFFFAOYSA-N -1 3 458.605 4.546 50 0 JJAAHM Cc1c(C(=O)Nc2ccc(C)c(S(=O)(=O)[N-]c3ccccc3F)c2)[nH]c2c1C(=O)CC(C)(C)C2 ZINC000022743994 525655095 /nfs/dbraw/zinc/65/50/95/525655095.db2.gz YQXOAHGCWPGPFT-UHFFFAOYSA-N -1 3 483.565 4.979 50 0 JJAAHM CSc1cccc(NC(=O)CSc2nc3c(c(=O)[n-]2)CN(Cc2ccc(C)cc2)CC3)c1 ZINC000020467780 526113806 /nfs/dbraw/zinc/11/38/06/526113806.db2.gz BAVQSEDINJVNGW-UHFFFAOYSA-N -1 3 466.632 4.502 50 0 JJAAHM Cc1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)c1nc(C(=O)[N-]c3cc(F)ccc3F)nn12 ZINC000033274343 526218529 /nfs/dbraw/zinc/21/85/29/526218529.db2.gz AXSZFLSEHBRVRS-UHFFFAOYSA-N -1 3 479.874 4.585 50 0 JJAAHM Cc1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)c1nc(C(=O)[N-]c3ccc(F)cc3F)nn12 ZINC000033274328 526218789 /nfs/dbraw/zinc/21/87/89/526218789.db2.gz LVQZFTWTGNKMBA-UHFFFAOYSA-N -1 3 479.874 4.585 50 0 JJAAHM Cc1csc(-c2cc(S(=O)(=O)[N-]c3cc(Cl)ccc3F)cn2CC(=O)N2CCCCC2)n1 ZINC000033307795 526300341 /nfs/dbraw/zinc/30/03/41/526300341.db2.gz OCWDTDJAIIXCSU-UHFFFAOYSA-N -1 3 497.017 4.526 50 0 JJAAHM O=C([O-])[C@H](c1c2ccccc2[nH]c1-c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020739991 526315091 /nfs/dbraw/zinc/31/50/91/526315091.db2.gz DNOUEUFJWIVKSY-MHZLTWQESA-N -1 3 469.541 4.507 50 0 JJAAHM O=C([O-])c1cc(N2CCN(C3CCCCC3)CC2)nc2ccc(NC(=O)Cc3cccs3)cc21 ZINC000033260795 526348483 /nfs/dbraw/zinc/34/84/83/526348483.db2.gz MFSTWUHLTQYBMF-UHFFFAOYSA-N -1 3 478.618 4.630 50 0 JJAAHM Cc1noc(/C=C\c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)c1NC(=O)C1CC1 ZINC000033171112 526460947 /nfs/dbraw/zinc/46/09/47/526460947.db2.gz NAMNHTBXBIJTAZ-QPEQYQDCSA-N -1 3 451.548 4.920 50 0 JJAAHM Cc1sc2[n-]c(CN[C@@H](CN3CCOCC3)c3ccc(C)cc3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000022788890 526894267 /nfs/dbraw/zinc/89/42/67/526894267.db2.gz VNLXSAFVGNFSQB-QHCPKHFHSA-N -1 3 488.657 4.740 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2C=Cc1ccccc1 ZINC000006142470 527118621 /nfs/dbraw/zinc/11/86/21/527118621.db2.gz IOHXZAQEYNFZBB-YBTOQHSRSA-N -1 3 475.342 4.841 50 0 JJAAHM O=C([N-]c1ccc(F)c(F)c1)c1nnc([C@H]2CCCN2C(=O)Nc2ccc(F)cc2F)s1 ZINC000064930821 527196701 /nfs/dbraw/zinc/19/67/01/527196701.db2.gz ZYQKGHPJTWZPFA-MRXNPFEDSA-N -1 3 465.432 4.716 50 0 JJAAHM O=S(=O)([N-]c1cc2c(cc1Br)OCCO2)c1ccc(Cl)cc1C(F)(F)F ZINC000003357109 527247122 /nfs/dbraw/zinc/24/71/22/527247122.db2.gz JPUNTHIWLXIQNY-UHFFFAOYSA-N -1 3 472.666 4.693 50 0 JJAAHM O=C([N-]c1ccccc1F)c1nnc(C2CCN(C(=O)Nc3ccccc3Cl)CC2)s1 ZINC000033273154 527423163 /nfs/dbraw/zinc/42/31/63/527423163.db2.gz LRLZYSFGACNRLL-UHFFFAOYSA-N -1 3 459.934 4.994 50 0 JJAAHM O=C(NCC(F)(F)F)c1ccc(CN(Cn2nc(-c3cccs3)[n-]c2=S)C2CC2)cc1 ZINC000040061187 527553987 /nfs/dbraw/zinc/55/39/87/527553987.db2.gz ONOYAUNDRDOSKZ-UHFFFAOYSA-N -1 3 467.542 4.583 50 0 JJAAHM CCN(CC)c1ccc2cc(-c3nnc([N-]c4cc(OC)ccc4OC)s3)c(=O)oc2c1 ZINC000000633688 553719606 /nfs/dbraw/zinc/71/96/06/553719606.db2.gz FRMCFVGQCYKTHZ-UHFFFAOYSA-N -1 3 452.536 4.919 50 0 JJAAHM CCOc1cc(C(=O)NC(=S)Nc2c([O-])ccc3ccccc32)cc(OCC)c1OCC ZINC000000678862 553752070 /nfs/dbraw/zinc/75/20/70/553752070.db2.gz ZPBMNPCDUBKACW-UHFFFAOYSA-N -1 3 454.548 4.868 50 0 JJAAHM CCCC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)c1 ZINC000000692077 553759144 /nfs/dbraw/zinc/75/91/44/553759144.db2.gz QUJOHJNRYHGMAZ-UHFFFAOYSA-N -1 3 451.548 4.787 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN3c4cccc5cccc(c45)C3=O)cc2)cc1 ZINC000000983147 553891987 /nfs/dbraw/zinc/89/19/87/553891987.db2.gz SPLLBMSTDPYSEL-UHFFFAOYSA-N -1 3 471.538 4.548 50 0 JJAAHM COC(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3[O-])n2-c2ccccc2)ccc1Cl ZINC000001057909 553902132 /nfs/dbraw/zinc/90/21/32/553902132.db2.gz ITNCENQIRZRBNL-UHFFFAOYSA-N -1 3 494.960 4.811 50 0 JJAAHM COc1ccc(C=CC(=O)[N-]C(=O)c2ccccc2OCC(=O)c2ccc(Br)cc2)cc1 ZINC000001176416 553926651 /nfs/dbraw/zinc/92/66/51/553926651.db2.gz NWVBXZDYAPVTGI-OVCLIPMQSA-N -1 3 494.341 4.689 50 0 biogenic JJAAHM CCOC(=O)[C@]([N-]c1cccc(C(F)(F)F)c1)(NC(=O)OCc1ccccc1)C(F)(F)F ZINC000002050602 554010794 /nfs/dbraw/zinc/01/07/94/554010794.db2.gz VCLYJGCAZDQZSK-SFHVURJKSA-N -1 3 464.362 4.865 50 0 JJAAHM CCCSc1nnc2c(n1)OC(=C([O-])c1ccc(Br)cc1)Nc1ccccc1-2 ZINC000002104352 554044791 /nfs/dbraw/zinc/04/47/91/554044791.db2.gz LQYDHUBNCGNZRQ-IBGZPJMESA-N -1 3 457.353 4.817 50 0 JJAAHM CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H]([N-]S(=O)(=O)c3ccc(C)cc3)c3ccccc3)c12 ZINC000002149606 554068666 /nfs/dbraw/zinc/06/86/66/554068666.db2.gz FDMGPPSOPDWTGY-AREMUKBSSA-N -1 3 491.565 4.597 50 0 biogenic JJAAHM COC(=O)[C@]([N-]c1ccc(OC(F)(F)F)cc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F ZINC000002192086 554087409 /nfs/dbraw/zinc/08/74/09/554087409.db2.gz UWTDTCOMKAZQAT-INIZCTEOSA-N -1 3 470.753 4.512 50 0 JJAAHM C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000002623657 554247740 /nfs/dbraw/zinc/24/77/40/554247740.db2.gz LAOKKGLJLVZLKS-GFCCVEGCSA-N -1 3 459.453 4.659 50 0 JJAAHM CCOC(=O)c1c(C2CC2)csc1NC(=O)CSc1n[n-]c(COc2ccc(C)cc2)n1 ZINC000002651741 554267726 /nfs/dbraw/zinc/26/77/26/554267726.db2.gz LHMDYHFUNUIUAC-UHFFFAOYSA-N -1 3 472.592 4.539 50 0 JJAAHM Cc1ccc(OCc2nc(SCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)n[n-]2)cc1 ZINC000002652991 554268838 /nfs/dbraw/zinc/26/88/38/554268838.db2.gz AWHOWYLNKDGATC-UHFFFAOYSA-N -1 3 476.606 4.906 50 0 JJAAHM CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3cccs3)o2)cc1 ZINC000002723556 554309506 /nfs/dbraw/zinc/30/95/06/554309506.db2.gz WEUGOOQNASHUAI-UHFFFAOYSA-N -1 3 462.597 4.641 50 0 JJAAHM CCOC(=O)c1sc([N-]C(=O)c2cc(Br)cs2)c(C(=O)OC(C)C)c1C ZINC000002731637 554315864 /nfs/dbraw/zinc/31/58/64/554315864.db2.gz MISLYFIUHUPKHQ-UHFFFAOYSA-N -1 3 460.371 4.875 50 0 JJAAHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1)c1ccc(Br)o1 ZINC000002850387 554378353 /nfs/dbraw/zinc/37/83/53/554378353.db2.gz BGJCBBLIAGPFGZ-UHFFFAOYSA-N -1 3 455.717 4.749 50 0 JJAAHM COc1ccc(C(=O)NC(=S)Nc2cc(C)c([O-])c(-c3nc4ccccc4o3)c2)cc1OC ZINC000002880204 554401987 /nfs/dbraw/zinc/40/19/87/554401987.db2.gz ZOOKVXHCAFRNEM-UHFFFAOYSA-N -1 3 463.515 4.653 50 0 JJAAHM COc1c(F)c(F)c(C(=O)[N-]c2cc3nn(-c4ccccc4)nc3cc2Cl)c(F)c1F ZINC000002880949 554402580 /nfs/dbraw/zinc/40/25/80/554402580.db2.gz XIWTYHHADIDLPI-UHFFFAOYSA-N -1 3 450.779 4.891 50 0 JJAAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1)C(F)(F)F ZINC000003103299 554426164 /nfs/dbraw/zinc/42/61/64/554426164.db2.gz PIAUZFJFGWTLAI-GOSISDBHSA-N -1 3 481.254 4.959 50 0 JJAAHM CCCCCCSc1nnc2c(n1)O[C@]1([N-]c3ccccc3-2)C(=O)Nc2ccc(F)cc21 ZINC000008452721 554598327 /nfs/dbraw/zinc/59/83/27/554598327.db2.gz XKVJYGNNSCWVAJ-QHCPKHFHSA-N -1 3 451.527 4.960 50 0 biogenic JJAAHM C[C@H](Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1ccc(F)cc1Cl ZINC000008825729 554714331 /nfs/dbraw/zinc/71/43/31/554714331.db2.gz ORBNKMGRWHMJQI-ZDUSSCGKSA-N -1 3 465.909 4.858 50 0 JJAAHM CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1n[n-]c([C@H]2CCCO2)n1 ZINC000008849676 554746966 /nfs/dbraw/zinc/74/69/66/554746966.db2.gz JQCBYEXFFCUIGD-OAHLLOKOSA-N -1 3 493.010 4.946 50 0 JJAAHM COc1cc(CNCc2c(C)n(Cc3c(F)cccc3Cl)c(C)c2C(=O)[O-])cc(OC)c1OC ZINC000008932787 554826516 /nfs/dbraw/zinc/82/65/16/554826516.db2.gz DCVIDCGJVHLRGD-UHFFFAOYSA-N -1 3 490.959 4.960 50 0 JJAAHM COc1cc(CNCc2c(C)n(Cc3ccc(F)cc3Cl)c(C)c2C(=O)[O-])cc(OC)c1OC ZINC000008932776 554826529 /nfs/dbraw/zinc/82/65/29/554826529.db2.gz NHGCCYISIZFXIM-UHFFFAOYSA-N -1 3 490.959 4.960 50 0 JJAAHM COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)[N-]c1ccc(CN2CCCCC2)cc1 ZINC000009228215 555001944 /nfs/dbraw/zinc/00/19/44/555001944.db2.gz LJMZXASFCUIIRJ-UHFFFAOYSA-N -1 3 455.580 4.754 50 0 JJAAHM Cc1cc(Br)c([O-])c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c1 ZINC000009233918 555007188 /nfs/dbraw/zinc/00/71/88/555007188.db2.gz DLEWAMSKVXQWLH-RQZCQDPDSA-N -1 3 475.364 4.755 50 0 JJAAHM COc1cc([C@@H]2c3c(-c4cc(Cl)c(C)cc4[O-])n[nH]c3C(=O)N2CCO)ccc1OCCC(C)C ZINC000009242679 555017378 /nfs/dbraw/zinc/01/73/78/555017378.db2.gz ASICUJJSFONUQM-RUZDIDTESA-N -1 3 499.995 4.715 50 0 JJAAHM CC[C@H](C(=O)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)CC1)c1ccccc1 ZINC000009250508 555023874 /nfs/dbraw/zinc/02/38/74/555023874.db2.gz CFJJXIDWZDYAIS-NRFANRHFSA-N -1 3 490.995 4.528 50 0 JJAAHM COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccc5[O-])nc4c32)cc1OC ZINC000009281372 555050829 /nfs/dbraw/zinc/05/08/29/555050829.db2.gz VQXACPJVUONKCS-JOCHJYFZSA-N -1 3 468.469 4.506 50 0 JJAAHM CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1csc2[N-]C(=O)c1c(F)cccc1Cl ZINC000009381419 555144123 /nfs/dbraw/zinc/14/41/23/555144123.db2.gz WXMMJRILZCGPDP-UHFFFAOYSA-N -1 3 485.924 4.977 50 0 JJAAHM Cc1ccc(C)c(C(=O)COC(=O)CSCc2nc(=O)c3c(-c4cccs4)csc3[n-]2)c1 ZINC000009442305 555214263 /nfs/dbraw/zinc/21/42/63/555214263.db2.gz LHOHGZZXXKBSJX-UHFFFAOYSA-N -1 3 484.624 4.989 50 0 JJAAHM O=C1[C@H]2C(=C([O-])N1c1cccc(C(F)(F)F)c1)ON(c1ccccc1)[C@@H]2c1ccc(F)cc1 ZINC000009453608 555225044 /nfs/dbraw/zinc/22/50/44/555225044.db2.gz OJZQFGFBAHCNDF-NJDAHSKKSA-N -1 3 456.395 4.896 50 0 JJAAHM CCNc1nnc(SCc2nc(=O)c3c(C)c(C(=O)Nc4ccc(C)cc4C)sc3[n-]2)s1 ZINC000009499948 555284447 /nfs/dbraw/zinc/28/44/47/555284447.db2.gz HFDMJGCVIRHFRS-UHFFFAOYSA-N -1 3 486.648 4.738 50 0 JJAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)CCC(=O)c3cccs3)c2)cc1 ZINC000009511953 555301332 /nfs/dbraw/zinc/30/13/32/555301332.db2.gz AMQYQLYBNHVSQL-UHFFFAOYSA-N -1 3 488.587 4.558 50 0 JJAAHM COc1cc(C)c(S(=O)(=O)[N-]c2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1C ZINC000009529542 555323703 /nfs/dbraw/zinc/32/37/03/555323703.db2.gz QXQGKENWTLGUFX-UHFFFAOYSA-N -1 3 466.607 4.950 50 0 JJAAHM COc1ccc(-c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]C4CC4)c3)ccc2OC)cc1 ZINC000009532629 555327740 /nfs/dbraw/zinc/32/77/40/555327740.db2.gz FSJMIOLOQXVOBA-UHFFFAOYSA-N -1 3 486.977 4.717 50 0 JJAAHM COc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000009545411 555338224 /nfs/dbraw/zinc/33/82/24/555338224.db2.gz XELOAOUDVQQKDM-UHFFFAOYSA-N -1 3 484.917 4.508 50 0 JJAAHM CC(C)C[N-]S(=O)(=O)c1cc(C(=O)OCc2nc3ccccc3s2)c(Cl)cc1Cl ZINC000013141746 555339377 /nfs/dbraw/zinc/33/93/77/555339377.db2.gz GJBQTTQKUXEWCE-UHFFFAOYSA-N -1 3 473.403 4.894 50 0 JJAAHM C[C@H](NC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1)c1ccc(-n2ccnc2)cc1 ZINC000009671344 555390554 /nfs/dbraw/zinc/39/05/54/555390554.db2.gz BVTSTKMAITXREB-INIZCTEOSA-N -1 3 498.967 4.957 50 0 JJAAHM CC(C)S(=O)(=O)c1csc([N-]C(=O)N=[S@@](C)(=O)c2ccc(Cl)cc2)c1Cl ZINC000013466128 555401880 /nfs/dbraw/zinc/40/18/80/555401880.db2.gz LFNOXKPTOISHQS-VWLOTQADSA-N -1 3 455.410 4.926 50 0 JJAAHM C[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1)c1nc(-c2ccc(C(C)(C)C)cc2)no1 ZINC000013494981 555406835 /nfs/dbraw/zinc/40/68/35/555406835.db2.gz MWROAICJVWBDCV-ZDUSSCGKSA-N -1 3 464.385 4.836 50 0 JJAAHM Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)[N-]c2ccc(C)cc2Br)c(C)n1C ZINC000009685338 555414192 /nfs/dbraw/zinc/41/41/92/555414192.db2.gz ASZKDZMSNCEGPZ-UHFFFAOYSA-N -1 3 482.444 4.530 50 0 JJAAHM CCOC(=O)c1sc([N-]C(=O)c2cc(-c3cccc(Cl)c3)on2)c(C(=O)OCC)c1C ZINC000009597873 555415094 /nfs/dbraw/zinc/41/50/94/555415094.db2.gz JALOUBHOQSMNOB-UHFFFAOYSA-N -1 3 462.911 4.971 50 0 JJAAHM CCCCN(Cc1ccccc1)C(=O)C(=C([O-])c1ccc(F)cc1)n1cc(Cl)ccc1=O ZINC000009601240 555425801 /nfs/dbraw/zinc/42/58/01/555425801.db2.gz RVZQQKOYZLYXND-HSZRJFAPSA-N -1 3 454.929 4.894 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)NC(=O)CS4)ccc2C)c(C)c1 ZINC000009612811 555446931 /nfs/dbraw/zinc/44/69/31/555446931.db2.gz DZYNUOWTXHENGY-UHFFFAOYSA-N -1 3 481.599 4.709 50 0 JJAAHM CS(=O)(=O)[N-]c1ccc(C(=O)CSc2ncnc3sc(-c4ccccc4)cc32)cc1 ZINC000009715697 555448178 /nfs/dbraw/zinc/44/81/78/555448178.db2.gz KCHWLESRRUZENE-UHFFFAOYSA-N -1 3 455.586 4.705 50 0 JJAAHM C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000009613879 555449814 /nfs/dbraw/zinc/44/98/14/555449814.db2.gz LGNJIFMSKZTRRN-NSHDSACASA-N -1 3 493.898 4.900 50 0 JJAAHM Cc1ccc(-c2csc3[n-]c(CN4CCN(c5cc(C)nc(C(C)C)n5)CC4)nc(=O)c23)s1 ZINC000009728543 555462861 /nfs/dbraw/zinc/46/28/61/555462861.db2.gz ZGWSKGWELAQDNM-UHFFFAOYSA-N -1 3 480.663 4.566 50 0 JJAAHM CCOc1ccc(N2C(=O)[C@@]3(C)C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000013598563 555529734 /nfs/dbraw/zinc/52/97/34/555529734.db2.gz TWPIELDCTJUEGR-NLJOTIRTSA-N -1 3 458.514 4.535 50 0 JJAAHM CCOCCCNC(=O)[C@@H](c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccccc1[O-] ZINC000009834968 555539531 /nfs/dbraw/zinc/53/95/31/555539531.db2.gz OJAZGZWRCCAYJZ-XMMPIXPASA-N -1 3 466.603 4.689 50 0 JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cccc(Br)c1 ZINC000013713397 555590822 /nfs/dbraw/zinc/59/08/22/555590822.db2.gz DSKQGJXZLGUQBV-QHAWAJNXSA-N -1 3 467.294 4.639 50 0 JJAAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1OC ZINC000013750237 555608805 /nfs/dbraw/zinc/60/88/05/555608805.db2.gz FQBIEQVUWIYORW-ZDXQCDESSA-N -1 3 478.932 4.717 50 0 JJAAHM O=C(COc1ccccc1)Nc1ccc(Cc2ccc(NC(=O)COc3ccccc3)c(O)c2)cc1[O-] ZINC000013898232 555644896 /nfs/dbraw/zinc/64/48/96/555644896.db2.gz AIVWGOXHWGZETM-UHFFFAOYSA-N -1 3 498.535 4.724 50 0 JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2C=Cc1ccccc1 ZINC000011024271 555754301 /nfs/dbraw/zinc/75/43/01/555754301.db2.gz IOHXZAQEYNFZBB-DDOABVGGSA-N -1 3 475.342 4.841 50 0 JJAAHM Cc1cc(C)n(-c2ccc(Nc3ccc([N-]S(=O)(=O)c4c(C)cc(C)cc4C)cc3)nn2)n1 ZINC000011027673 555755261 /nfs/dbraw/zinc/75/52/61/555755261.db2.gz PIZNRBBYEBNVSI-UHFFFAOYSA-N -1 3 462.579 4.749 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCC(=O)OCCc3ccccc3)cc2)cc1C ZINC000012137541 555915083 /nfs/dbraw/zinc/91/50/83/555915083.db2.gz YMWPHSFNBJYIPB-UHFFFAOYSA-N -1 3 480.586 4.609 50 0 JJAAHM C[C@H](c1nc(=O)c2c(-c3cccs3)csc2[n-]1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000022915715 555970149 /nfs/dbraw/zinc/97/01/49/555970149.db2.gz SALOTEFUNXVLAG-MRXNPFEDSA-N -1 3 478.643 4.527 50 0 JJAAHM O=C(NCCC12CC3CC(CC(C3)C1)C2)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl ZINC000012428251 555979600 /nfs/dbraw/zinc/97/96/00/555979600.db2.gz ODAQBSCWLKEUKM-UHFFFAOYSA-N -1 3 471.450 4.770 50 0 JJAAHM Cc1c(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)cnn1-c1cccc(C)c1 ZINC000012526345 555994767 /nfs/dbraw/zinc/99/47/67/555994767.db2.gz VNHLUPWXUDNDOS-UHFFFAOYSA-N -1 3 464.522 4.681 50 0 JJAAHM COc1cccc([C@H](c2oc3ccccc3c2[N-]C(=O)c2ccco2)N2CCOCC2)c1OC ZINC000015859357 556029407 /nfs/dbraw/zinc/02/94/07/556029407.db2.gz FFCNNVWOPBOEDA-HSZRJFAPSA-N -1 3 462.502 4.717 50 0 JJAAHM Cc1cc(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)c(C)n1Cc1ccccc1 ZINC000012586590 556083655 /nfs/dbraw/zinc/08/36/55/556083655.db2.gz AANRTIYYOQPWOC-UHFFFAOYSA-N -1 3 469.570 4.550 50 0 JJAAHM CCOC(=O)c1c(C)oc2nc(CN[C@H](c3ccccc3)c3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000023936071 556102374 /nfs/dbraw/zinc/10/23/74/556102374.db2.gz NTYTWFGFVJIFSZ-OAQYLSRUSA-N -1 3 451.910 4.534 50 0 JJAAHM O=C(Nc1ccc(Cl)cc1)N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1 ZINC000023967629 556106814 /nfs/dbraw/zinc/10/68/14/556106814.db2.gz BLMXVDIOPNVARM-UHFFFAOYSA-N -1 3 486.022 4.716 50 0 JJAAHM O=C(Nc1cccc(Cl)c1)N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1 ZINC000024574412 556136843 /nfs/dbraw/zinc/13/68/43/556136843.db2.gz XNVIYEATJGWJJB-UHFFFAOYSA-N -1 3 486.022 4.716 50 0 JJAAHM C[C@H](Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1nnc(-c2ccc(F)cc2)o1 ZINC000024746770 556148051 /nfs/dbraw/zinc/14/80/51/556148051.db2.gz DYAWANRNMAGANT-HNNXBMFYSA-N -1 3 496.520 4.621 50 0 JJAAHM COc1ccc(-c2csc(N3N=C4c5ccc(OC)cc5CC[C@H]4[C@@]3([O-])C(F)(F)F)n2)cc1 ZINC000016957603 556188516 /nfs/dbraw/zinc/18/85/16/556188516.db2.gz VAOSKJPQOBLOMY-XMSQKQJNSA-N -1 3 475.492 4.865 50 0 JJAAHM COc1cc(S(=O)(=O)[N-]c2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)c(C)cc1C ZINC000013010099 556201840 /nfs/dbraw/zinc/20/18/40/556201840.db2.gz UGBXJBIYMCXINS-UHFFFAOYSA-N -1 3 492.605 4.757 50 0 JJAAHM Cc1cc(Cl)ccc1OCc1nc(SCC(=O)Nc2ccc(Br)cc2F)n[n-]1 ZINC000013016557 556208671 /nfs/dbraw/zinc/20/86/71/556208671.db2.gz HVFVIOLKFAAHOK-UHFFFAOYSA-N -1 3 485.766 4.978 50 0 JJAAHM CCOc1c(C)cc(S(=O)(=O)[N-]c2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1C ZINC000017306989 556254377 /nfs/dbraw/zinc/25/43/77/556254377.db2.gz XBUSVWBODVOCOG-UHFFFAOYSA-N -1 3 481.622 4.945 50 0 JJAAHM Cc1nn(-c2ccc(Cl)cc2)c2[n-]c(CN3CCN(c4cccc(Cl)c4)CC3)cc(=O)c12 ZINC000013062941 556258592 /nfs/dbraw/zinc/25/85/92/556258592.db2.gz BBFXQWNVVSSJHX-UHFFFAOYSA-N -1 3 468.388 4.651 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000018058728 556281263 /nfs/dbraw/zinc/28/12/63/556281263.db2.gz QIFYGGOSVKHCEK-VSKRKVRLSA-N -1 3 497.320 4.648 50 0 JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1ccc(F)c(Br)c1 ZINC000018101085 556287751 /nfs/dbraw/zinc/28/77/51/556287751.db2.gz BKCRHPMTXGBVNX-QHAWAJNXSA-N -1 3 485.284 4.778 50 0 JJAAHM Cn1c2ccccc2c2c(c1=O)[C@@H](c1ccc(OCc3ccccc3)cc1)c1c(=O)[nH][n-]c1N2 ZINC000018200366 556307955 /nfs/dbraw/zinc/30/79/55/556307955.db2.gz VVRIXYDFPHVHER-OAQYLSRUSA-N -1 3 450.498 4.783 50 0 JJAAHM Cn1c2ccccc2c2c(c1=O)[C@@H](c1ccc(OCc3ccccc3)cc1)c1c(=O)[n-][nH]c1N2 ZINC000018200366 556307959 /nfs/dbraw/zinc/30/79/59/556307959.db2.gz VVRIXYDFPHVHER-OAQYLSRUSA-N -1 3 450.498 4.783 50 0 JJAAHM COc1cc(F)c(S(=O)(=O)[N-]C[C@H](c2c[nH]c3ccccc32)c2ccc(N(C)C)cc2)cc1OC ZINC000027944671 556310546 /nfs/dbraw/zinc/31/05/46/556310546.db2.gz AOIGTECQZOSXDG-FQEVSTJZSA-N -1 3 497.592 4.501 50 0 JJAAHM O=C(Nc1cc(Cl)ccc1[O-])c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 ZINC000018210039 556310909 /nfs/dbraw/zinc/31/09/09/556310909.db2.gz PEELRISEZIZPNW-SGTLLEGYSA-N -1 3 480.830 4.883 50 0 aggregator JJAAHM C[C@@H](Sc1nnc(C2CCCCC2)n1N)c1nc(=O)c2c(-c3cccs3)csc2[n-]1 ZINC000013134833 556364683 /nfs/dbraw/zinc/36/46/83/556364683.db2.gz HXSIOWNPEGOGLN-LLVKDONJSA-N -1 3 458.638 4.919 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCCc3nc(-c4ccccc4)no3)cc2)cc1 ZINC000019816249 556382784 /nfs/dbraw/zinc/38/27/84/556382784.db2.gz YUFBXKMBKGAKFG-UHFFFAOYSA-N -1 3 476.558 4.807 50 0 JJAAHM O=C(NC[C@H](c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1 ZINC000033024201 563110440 /nfs/dbraw/zinc/11/04/40/563110440.db2.gz DMDCVLRTPMANDI-JOCHJYFZSA-N -1 3 488.009 4.691 50 0 JJAAHM CCc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)NCCC3=CCCCC3)c([O-])c2c1 ZINC000006296632 569588752 /nfs/dbraw/zinc/58/87/52/569588752.db2.gz MOCFSAXDEMNITK-UHFFFAOYSA-N -1 3 493.629 4.536 50 0 JJAAHM COc1cccc(CC(=O)Nc2cccc(S(=O)(=O)[N-]c3cc(C)ccc3Br)c2)c1 ZINC000008709647 569595480 /nfs/dbraw/zinc/59/54/80/569595480.db2.gz QGXRBGMTUDUBBH-UHFFFAOYSA-N -1 3 489.391 4.748 50 0 JJAAHM CCCCOc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(N(C)C)nc(C)n3)cc2)cc1 ZINC000033318446 569623164 /nfs/dbraw/zinc/62/31/64/569623164.db2.gz JFVAFWFCWNYEKZ-UHFFFAOYSA-N -1 3 455.584 4.574 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(C)nc(N4CCCCC4)n3)cc2)cc1C ZINC000064801895 569631555 /nfs/dbraw/zinc/63/15/55/569631555.db2.gz NHXSCUHOISNBQD-UHFFFAOYSA-N -1 3 467.595 4.637 50 0 JJAAHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(Nc3cc(C)nc(N4CCCC4)n3)cc2)cc1C ZINC000064802115 569631761 /nfs/dbraw/zinc/63/17/61/569631761.db2.gz MIHBLKSQWTYDMP-UHFFFAOYSA-N -1 3 467.595 4.555 50 0 JJAAHM Cc1nc(-c2ccc(-c3noc([C@@H]([N-]S(=O)(=O)c4ccccc4)C(C)C)n3)cc2)cs1 ZINC000065032266 569652205 /nfs/dbraw/zinc/65/22/05/569652205.db2.gz UJWISBWBBBCIBB-FQEVSTJZSA-N -1 3 454.577 4.844 50 0 JJAAHM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C)cc3Cl)c(C)n2C)sc1C(=O)N1CCCC1 ZINC000065036446 569653524 /nfs/dbraw/zinc/65/35/24/569653524.db2.gz KNBOHVAVUCWPOG-UHFFFAOYSA-N -1 3 493.054 4.764 50 0 JJAAHM CCN(CC)C(=O)c1sc(-c2cc(S(=O)(=O)[N-]c3ccccc3Cl)c(C)n2C)nc1C ZINC000065036582 569653680 /nfs/dbraw/zinc/65/36/80/569653680.db2.gz GSZUOTLYUKJGGR-UHFFFAOYSA-N -1 3 481.043 4.702 50 0 JJAAHM CC[C@@H](C)NC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)nc1 ZINC000065063434 569656697 /nfs/dbraw/zinc/65/66/97/569656697.db2.gz LRRZVDHPSVUSDP-GOSISDBHSA-N -1 3 453.564 4.820 50 0 JJAAHM Cc1ccccc1S(=O)(=O)[N-]c1ccc(Oc2ccc(C(=O)NC3CCCC3)cn2)cc1 ZINC000065063553 569656884 /nfs/dbraw/zinc/65/68/84/569656884.db2.gz HAPYJCILZJVVHV-UHFFFAOYSA-N -1 3 451.548 4.656 50 0 JJAAHM COCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)nc1 ZINC000065063580 569656960 /nfs/dbraw/zinc/65/69/60/569656960.db2.gz CHTUUFZEBWUETF-UHFFFAOYSA-N -1 3 497.617 4.739 50 0 JJAAHM Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccc(Oc3nc4ccccc4n4cnnc34)cc2)c1 ZINC000065096414 569660871 /nfs/dbraw/zinc/66/08/71/569660871.db2.gz XRCSJEZPNJZMNA-UHFFFAOYSA-N -1 3 459.531 4.796 50 0 JJAAHM CCc1nnc2c(Oc3ccc([N-]S(=O)(=O)c4ccccc4C)cc3)nc3ccccc3n12 ZINC000065096458 569661059 /nfs/dbraw/zinc/66/10/59/569661059.db2.gz FQKBWFQNVHIZDN-UHFFFAOYSA-N -1 3 459.531 4.741 50 0 JJAAHM Cc1nc(-c2csc(S(=O)(=O)[N-]CCC3=CCCCC3)c2)sc1C(=O)N1CCCC1 ZINC000065116845 569666724 /nfs/dbraw/zinc/66/67/24/569666724.db2.gz WWIKWDFAOZSKQS-UHFFFAOYSA-N -1 3 465.666 4.585 50 0 JJAAHM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C)cc3Cl)cn2C)sc1C(=O)N1CCCCC1 ZINC000065137501 569668408 /nfs/dbraw/zinc/66/84/08/569668408.db2.gz VMWCNLATZLCJNL-UHFFFAOYSA-N -1 3 493.054 4.846 50 0 JJAAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1[O-])C[C@@H](c1ccc(OC)c(OC)c1)N2 ZINC000065298585 569670851 /nfs/dbraw/zinc/67/08/51/569670851.db2.gz KMMSFWINBYCETP-IBGZPJMESA-N -1 3 487.984 4.535 50 0 biogenic JJAAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1[O-])C[C@H](c1ccc(OC)cc1)N2 ZINC000065298553 569670899 /nfs/dbraw/zinc/67/08/99/569670899.db2.gz IZAHJTJUFUOAGA-HXUWFJFHSA-N -1 3 457.958 4.527 50 0 biogenic JJAAHM Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1F ZINC000035539406 569702287 /nfs/dbraw/zinc/70/22/87/569702287.db2.gz TYSPDNBMOAHZNR-UHFFFAOYSA-N -1 3 458.334 4.686 50 0 JJAAHM CC[C@@H]1Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2CN(Cc2ccc(F)cc2)C1=O ZINC000035886980 569720683 /nfs/dbraw/zinc/72/06/83/569720683.db2.gz QZKHQKZGAMRTGW-QFIPXVFZSA-N -1 3 488.968 4.980 50 0 JJAAHM CCCN(Cc1cc([N-]S(=O)(=O)c2ccc(OC)cc2)ccc1N(C)C)C(=O)c1cccs1 ZINC000035944400 569731822 /nfs/dbraw/zinc/73/18/22/569731822.db2.gz RZPNGWWRJBQZQX-UHFFFAOYSA-N -1 3 487.647 4.676 50 0 JJAAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)c2cccs2)[C@H](c2cccc(Cl)c2)C1 ZINC000097105744 569744251 /nfs/dbraw/zinc/74/42/51/569744251.db2.gz BXJAKSFLDGDPBV-IBGZPJMESA-N -1 3 459.980 4.765 50 0 JJAAHM CCOC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2c([O-])cc(OC)cc2OC)C1=O ZINC000036258325 569758955 /nfs/dbraw/zinc/75/89/55/569758955.db2.gz CEQUDXGGJOKXSZ-WOJGMQOQSA-N -1 3 461.923 4.606 50 0 JJAAHM COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1C)[C@H]2c1cccc(Br)c1 ZINC000100713557 569767537 /nfs/dbraw/zinc/76/75/37/569767537.db2.gz UZERHSVQCGYKMO-RJGXRXQPSA-N -1 3 493.357 4.817 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2C=Cc1ccccc1 ZINC000100722319 569767910 /nfs/dbraw/zinc/76/79/10/569767910.db2.gz IOHXZAQEYNFZBB-BCHMAIJNSA-N -1 3 475.342 4.841 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100722368 569767936 /nfs/dbraw/zinc/76/79/36/569767936.db2.gz IPPSRKGTQIMDNV-YPAWHYETSA-N -1 3 479.330 4.509 50 0 JJAAHM COc1ccc(OC)c([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1 ZINC000101165214 569785448 /nfs/dbraw/zinc/78/54/48/569785448.db2.gz GAZHQWQMDQVGHO-SMIHKQSGSA-N -1 3 478.932 4.717 50 0 JJAAHM CC(=O)Nc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)cc1 ZINC000101226121 569787533 /nfs/dbraw/zinc/78/75/33/569787533.db2.gz YQRGJUQFSZDSIT-PFBJBMPXSA-N -1 3 477.520 4.849 50 0 JJAAHM CN(C)[C@H](CNC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1)c1ccccc1 ZINC000039154831 569809296 /nfs/dbraw/zinc/80/92/96/569809296.db2.gz YOEAANAIFRYKAT-QGZVFWFLSA-N -1 3 498.457 4.888 50 0 JJAAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(Br)cc2)cc1 ZINC000102695398 569816026 /nfs/dbraw/zinc/81/60/26/569816026.db2.gz KVVBYYXTADNERO-BHDDXSALSA-N -1 3 479.330 4.509 50 0 JJAAHM Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102705435 569816383 /nfs/dbraw/zinc/81/63/83/569816383.db2.gz FPNWRGDFUMDEGI-YPAWHYETSA-N -1 3 463.331 4.809 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1Cl)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1 ZINC000102706868 569816640 /nfs/dbraw/zinc/81/66/40/569816640.db2.gz GFQWHWVNLBRFGB-PWRODBHTSA-N -1 3 455.297 4.750 50 0 JJAAHM Cc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(Br)c2)c1 ZINC000102717837 569817126 /nfs/dbraw/zinc/81/71/26/569817126.db2.gz IDGHCYMBHQVNLW-YPAWHYETSA-N -1 3 463.331 4.809 50 0 JJAAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(Br)c2)cc1 ZINC000102717292 569817179 /nfs/dbraw/zinc/81/71/79/569817179.db2.gz PWHWIYMQADEYQQ-XPWALMASSA-N -1 3 493.357 4.899 50 0 JJAAHM Cc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(Br)c2)c1 ZINC000102717836 569817194 /nfs/dbraw/zinc/81/71/94/569817194.db2.gz IDGHCYMBHQVNLW-BHIFYINESA-N -1 3 463.331 4.809 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1cccc(C(F)(F)F)c1)ON(c1ccccc1)[C@H]2c1ccc(F)cc1 ZINC000102726848 569817832 /nfs/dbraw/zinc/81/78/32/569817832.db2.gz OJZQFGFBAHCNDF-PCCBWWKXSA-N -1 3 456.395 4.896 50 0 JJAAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000102729545 569817960 /nfs/dbraw/zinc/81/79/60/569817960.db2.gz ICACOPHHXSRWJD-JIMJEQGWSA-N -1 3 450.494 4.900 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(OC)ccc2OC)cc1 ZINC000102732371 569818299 /nfs/dbraw/zinc/81/82/99/569818299.db2.gz JSTRPIUJDBQWBQ-KKUQBAQOSA-N -1 3 488.540 4.544 50 0 JJAAHM COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)cc(OC)c1OC ZINC000102746659 569820098 /nfs/dbraw/zinc/82/00/98/569820098.db2.gz QQUSUYAVECFBBM-ASSNKEHSSA-N -1 3 466.469 4.864 50 0 JJAAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc(OC)c(OC)c3OC)C2)cc1 ZINC000102752777 569821024 /nfs/dbraw/zinc/82/10/24/569821024.db2.gz WIZFNCSTNOEAJG-SZNDQCEHSA-N -1 3 478.505 4.733 50 0 JJAAHM CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000102761067 569822084 /nfs/dbraw/zinc/82/20/84/569822084.db2.gz PRCFAYVJKTVJGO-UBFVSLLYSA-N -1 3 476.504 4.674 50 0 JJAAHM O=C(CSCc1nc(=O)c2c(-c3ccc(Br)cc3)csc2[n-]1)NCc1ccco1 ZINC000040161378 569822790 /nfs/dbraw/zinc/82/27/90/569822790.db2.gz AGYSLVXHEVJOQB-UHFFFAOYSA-N -1 3 490.404 4.557 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000102766666 569823149 /nfs/dbraw/zinc/82/31/49/569823149.db2.gz KCPNSCLXHOLDPK-YPAWHYETSA-N -1 3 479.330 4.509 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1cccc(C(F)(F)F)c1)ON(c1ccccc1)[C@@H]2c1ccccc1F ZINC000102767907 569823179 /nfs/dbraw/zinc/82/31/79/569823179.db2.gz YZYFGUQOTPCHLL-PWRODBHTSA-N -1 3 456.395 4.896 50 0 JJAAHM 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CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000229976689 570042963 /nfs/dbraw/zinc/04/29/63/570042963.db2.gz UCAUEEWOGIPRCQ-JIMJEQGWSA-N -1 3 488.540 4.544 50 0 JJAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(C)cc1 ZINC000238899349 570047290 /nfs/dbraw/zinc/04/72/90/570047290.db2.gz FWQFECJWKWTCSZ-YPAWHYETSA-N -1 3 476.554 4.511 50 0 JJAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccc(Cl)cc1)[C@@H]2c1ccccc1 ZINC000238924067 570048029 /nfs/dbraw/zinc/04/80/29/570048029.db2.gz QRLPNUQHXAAXTP-NJDAHSKKSA-N -1 3 496.972 4.856 50 0 JJAAHM COC(=O)c1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1cccs1)CCCC2 ZINC000238950705 570048389 /nfs/dbraw/zinc/04/83/89/570048389.db2.gz ZLKSTWHCZXRWLO-NJDAHSKKSA-N -1 3 494.594 4.526 50 0 JJAAHM CC(=O)[C@@H]1C(C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000245310038 570063000 /nfs/dbraw/zinc/06/30/00/570063000.db2.gz GTXSJEFBMPBIQJ-NXNJFABFSA-N -1 3 468.940 4.902 50 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CC(C)C(=O)N1CC(C)(C)c2cc(S(=O)(=O)[N-]c3ccc(Br)cc3F)ccc21 ZINC000065021014 569648318 /nfs/dbraw/zinc/64/83/18/569648318.db2.gz RREGFVBURREAQR-UHFFFAOYSA-N -1 3 469.376 4.669 50 0 JJAAHM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccccc3F)c(C)n2C)sc1C(=O)N1CCC(C)CC1 ZINC000065036178 569653240 /nfs/dbraw/zinc/65/32/40/569653240.db2.gz PSMQLEJLVIBRPK-UHFFFAOYSA-N -1 3 490.626 4.577 50 0 JJAAHM CCCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)nc1 ZINC000065063359 569656438 /nfs/dbraw/zinc/65/64/38/569656438.db2.gz PSSSZMIAMQHBFX-UHFFFAOYSA-N -1 3 469.563 4.603 50 0 JJAAHM CC[C@@H](C)NC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2)nc1 ZINC000065063506 569656759 /nfs/dbraw/zinc/65/67/59/569656759.db2.gz XDPLIJRDIIHBRM-GOSISDBHSA-N -1 3 453.564 4.820 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C(=O)NC4CCCC4)cn3)cc2)c(C)c1 ZINC000065063495 569656825 /nfs/dbraw/zinc/65/68/25/569656825.db2.gz NDIWRXQDDOYVGU-UHFFFAOYSA-N -1 3 465.575 4.964 50 0 JJAAHM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C(=O)NC4CC4)cn3)cc2)cc1 ZINC000065063581 569657015 /nfs/dbraw/zinc/65/70/15/569657015.db2.gz AIHFKWMIJTZNLK-UHFFFAOYSA-N -1 3 465.575 4.864 50 0 JJAAHM CC[C@H](C)NC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000065074551 569657163 /nfs/dbraw/zinc/65/71/63/569657163.db2.gz LNNTWCVFEOEOBR-SFHVURJKSA-N -1 3 453.564 4.820 50 0 JJAAHM CCCOc1ccc(S(=O)(=O)[N-]c2ccc(Oc3nc4ccccc4n4c(C)nnc34)cc2)cc1 ZINC000065096443 569660839 /nfs/dbraw/zinc/66/08/39/569660839.db2.gz YJLTURNMPFQLAI-UHFFFAOYSA-N -1 3 489.557 4.968 50 0 JJAAHM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(Oc3nc4ccccc4n4cnnc34)cc2)cc1 ZINC000065096410 569660856 /nfs/dbraw/zinc/66/08/56/569660856.db2.gz MOGCSQWRSAACBF-UHFFFAOYSA-N -1 3 459.531 4.994 50 0 JJAAHM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccccc3Cl)cn2C)sc1C(=O)N1CCCCC1 ZINC000065137529 569668366 /nfs/dbraw/zinc/66/83/66/569668366.db2.gz HSOTUQUDWYDFDS-UHFFFAOYSA-N -1 3 479.027 4.537 50 0 JJAAHM O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000095351596 569722623 /nfs/dbraw/zinc/72/26/23/569722623.db2.gz PRRYDAVEPAWUOR-UHFFFAOYSA-N -1 3 484.021 4.535 50 0 JJAAHM CCOc1ccc2oc(=O)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4c(C)cccc4C)cc3)cc2c1 ZINC000095470715 569723302 /nfs/dbraw/zinc/72/33/02/569723302.db2.gz HWDUNTZFFHGRNJ-UHFFFAOYSA-N -1 3 492.553 4.862 50 0 JJAAHM CC[C@@H](c1ccccc1)N1Cc2cc([N-]S(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H](C)C1=O ZINC000035910049 569725257 /nfs/dbraw/zinc/72/52/57/569725257.db2.gz UHPRVOVXQLAOAX-SBUREZEXSA-N -1 3 468.550 4.887 50 0 JJAAHM O=C1C[C@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(ccc3c(=O)c(-c4ccc([O-])cc4)coc32)O1 ZINC000096222321 569739406 /nfs/dbraw/zinc/73/94/06/569739406.db2.gz WUNNFRGIDVKKBB-OAQYLSRUSA-N -1 3 491.499 4.868 50 0 biogenic JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2C=Cc1ccccc1 ZINC000100628143 569765770 /nfs/dbraw/zinc/76/57/70/569765770.db2.gz IOHXZAQEYNFZBB-CHRNNGLESA-N -1 3 475.342 4.841 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000100626319 569765850 /nfs/dbraw/zinc/76/58/50/569765850.db2.gz OVBRODNAMZDVAL-VXNXHJTFSA-N -1 3 478.932 4.717 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3c(C)nn(-c4ccccc4)c3C)ccc2C)cc1 ZINC000040017189 569813958 /nfs/dbraw/zinc/81/39/58/569813958.db2.gz XCGIWFVUUMWZBA-UHFFFAOYSA-N -1 3 490.585 4.859 50 0 JJAAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000102707640 569816535 /nfs/dbraw/zinc/81/65/35/569816535.db2.gz PCGMEDOSPGFPJK-BHDDXSALSA-N -1 3 452.869 4.539 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(OC)ccc2OC)cc1 ZINC000102732376 569818290 /nfs/dbraw/zinc/81/82/90/569818290.db2.gz JSTRPIUJDBQWBQ-UODIDJSMSA-N -1 3 488.540 4.544 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000102764414 569822767 /nfs/dbraw/zinc/82/27/67/569822767.db2.gz YRLAJCYNFMQPET-DNVJHFABSA-N -1 3 493.357 4.817 50 0 JJAAHM Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Br)C([O-])=C3ON2c2ccccc2)cc1 ZINC000136070713 569864547 /nfs/dbraw/zinc/86/45/47/569864547.db2.gz SLSDYWCIKPKNLR-BHDDXSALSA-N -1 3 463.331 4.809 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C([O-])=C3ON2c2ccc(OC)cc2)cc1 ZINC000137665946 569865202 /nfs/dbraw/zinc/86/52/02/569865202.db2.gz WBODFGCOJUDTNL-RBZQAINGSA-N -1 3 478.932 4.717 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1C(F)(F)F)ON(c1ccccc1)[C@H]2c1ccccc1F ZINC000137947892 569865506 /nfs/dbraw/zinc/86/55/06/569865506.db2.gz TZHBVQBOBJMIHW-PCCBWWKXSA-N -1 3 456.395 4.896 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)c(Cl)c1)ON(c1ccccc1)[C@H]2c1cccc(O)c1 ZINC000138612164 569866065 /nfs/dbraw/zinc/86/60/65/569866065.db2.gz LTZLHLVQLXADCU-PCCBWWKXSA-N -1 3 455.297 4.750 50 0 JJAAHM CCOc1cccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2ccsc2)c1 ZINC000170612635 569872839 /nfs/dbraw/zinc/87/28/39/569872839.db2.gz YMQKLZFHVVIFBO-JOCHJYFZSA-N -1 3 469.588 4.510 50 0 JJAAHM CCOc1cccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2ccsc2)c1 ZINC000170612632 569872861 /nfs/dbraw/zinc/87/28/61/569872861.db2.gz YMQKLZFHVVIFBO-QFIPXVFZSA-N -1 3 469.588 4.510 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1cccc(Br)c1 ZINC000229972344 570043075 /nfs/dbraw/zinc/04/30/75/570043075.db2.gz DSKQGJXZLGUQBV-PWRODBHTSA-N -1 3 467.294 4.639 50 0 JJAAHM COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc(Br)c2)[C@@H]3c2ccc(C)cc2)c1 ZINC000230063485 570044263 /nfs/dbraw/zinc/04/42/63/570044263.db2.gz VSXXGGUJNSHFKH-YTFSRNRJSA-N -1 3 493.357 4.817 50 0 JJAAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(Br)cc2)cc1 ZINC000239338633 570050867 /nfs/dbraw/zinc/05/08/67/570050867.db2.gz KVVBYYXTADNERO-BHIFYINESA-N -1 3 479.330 4.509 50 0 JJAAHM CC(=O)[C@@H]1C(=C([O-])c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N21 ZINC000245310373 570063169 /nfs/dbraw/zinc/06/31/69/570063169.db2.gz IMVYVTQUFREZRA-UDFVPUEDSA-N -1 3 454.551 4.619 50 0 JJAAHM C[C@@H]1CCC[C@@H]([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2F)[C@H]1C ZINC000248119205 570074475 /nfs/dbraw/zinc/07/44/75/570074475.db2.gz ULJZFUDZHGJYCJ-BIENJYKASA-N -1 3 483.403 4.944 50 0 JJAAHM CCOc1ccc(N2C(=O)[C@@]3(C)C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000248257079 570076924 /nfs/dbraw/zinc/07/69/24/570076924.db2.gz TWPIELDCTJUEGR-ONBPZOJHSA-N -1 3 458.514 4.535 50 0 JJAAHM Cc1ccc(Cn2nc(CN[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])c(-c3ccccc3)n2)cc1 ZINC000261492635 570170093 /nfs/dbraw/zinc/17/00/93/570170093.db2.gz WEQDGJBGPYIQDN-RUZDIDTESA-N -1 3 465.557 4.569 50 0 JJAAHM COc1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)cc(I)c1[O-] ZINC000001133570 194040708 /nfs/dbraw/zinc/04/07/08/194040708.db2.gz VNEUGVUFWQJBER-ATVHPVEESA-N -1 3 495.338 4.675 50 0 JJAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)cc1 ZINC000001153893 194051930 /nfs/dbraw/zinc/05/19/30/194051930.db2.gz YOLRGAGCODOJIO-UHFFFAOYSA-N -1 3 474.966 4.865 50 0 JJAAHM COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1[O-] ZINC000001177091 194062377 /nfs/dbraw/zinc/06/23/77/194062377.db2.gz WMLFDQMHIVRVHR-ZSOIEALJSA-N -1 3 487.702 4.900 50 0 JJAAHM COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)[N-]c4ncn(Cc5ccccc5C)n4)c3n2)cc1 ZINC000002795312 194165721 /nfs/dbraw/zinc/16/57/21/194165721.db2.gz HSCNDHFHQPJVPX-UHFFFAOYSA-N -1 3 489.486 4.543 50 0 JJAAHM O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000003030998 194212714 /nfs/dbraw/zinc/21/27/14/194212714.db2.gz LTURGENGKQTSIM-UHFFFAOYSA-N -1 3 453.322 4.863 50 0 JJAAHM O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(F)c(S(=O)(=O)[N-]CCc2ccccc2)c1 ZINC000003021956 194208963 /nfs/dbraw/zinc/20/89/63/194208963.db2.gz UCESSVJUILWJMY-UHFFFAOYSA-N -1 3 467.349 4.906 50 0 JJAAHM CCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)[N-]Cc2ccccc2Cl)c1 ZINC000003022419 194209131 /nfs/dbraw/zinc/20/91/31/194209131.db2.gz ITKOEMYCRWAHGM-UHFFFAOYSA-N -1 3 462.930 4.609 50 0 JJAAHM O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)[N-]Cc2ccccc2Cl)c1 ZINC000003022350 194209283 /nfs/dbraw/zinc/20/92/83/194209283.db2.gz MCXWMNDUXGJEIO-UHFFFAOYSA-N -1 3 453.322 4.863 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN3c4cccc5cccc(c45)C3=O)cc2)cc1C ZINC000003644908 194348387 /nfs/dbraw/zinc/34/83/87/194348387.db2.gz MIFMKJCDVKURPD-UHFFFAOYSA-N -1 3 485.565 4.856 50 0 JJAAHM Cc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2ccccc2[O-])c(C)c1 ZINC000009235212 194621417 /nfs/dbraw/zinc/62/14/17/194621417.db2.gz HHCMALVJIZJMOY-UHFFFAOYSA-N -1 3 456.571 4.938 50 0 JJAAHM O=C(CSc1nnc([N-]c2ccccc2C(F)(F)F)s1)c1c[nH]c(C(=O)N2CCCC2)c1 ZINC000009595090 194794062 /nfs/dbraw/zinc/79/40/62/194794062.db2.gz UBWINACHFPHDPN-UHFFFAOYSA-N -1 3 481.525 4.840 50 0 JJAAHM O=C(CN1CCC(C(=O)Nc2ccccc2[O-])CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000009883617 195011832 /nfs/dbraw/zinc/01/18/32/195011832.db2.gz CRLCJCOPJCLTRE-FQEVSTJZSA-N -1 3 494.642 4.544 50 0 JJAAHM CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3n[n-]c(-c4cccs4)n3)cc2)cc1 ZINC000009953356 195035152 /nfs/dbraw/zinc/03/51/52/195035152.db2.gz MRDMUNVCIMIVCK-UHFFFAOYSA-N -1 3 479.587 4.915 50 0 JJAAHM CCOc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)[N-]c3ccc(C)cc3)ccc2C)cc1 ZINC000012600022 195045321 /nfs/dbraw/zinc/04/53/21/195045321.db2.gz FRIHQLJGADTIGW-UHFFFAOYSA-N -1 3 452.576 4.775 50 0 JJAAHM CCC(=O)N(c1nnc(SCc2nc(=O)c3c(-c4ccccc4)csc3[n-]2)s1)C1CC1 ZINC000012680342 195083924 /nfs/dbraw/zinc/08/39/24/195083924.db2.gz IAZNGIUQMYQVKN-UHFFFAOYSA-N -1 3 469.617 4.701 50 0 JJAAHM CN(C(=O)CSc1n[n-]c(-c2cccs2)n1)[C@]1(c2ccccc2Cl)CCCCC1=O ZINC000012750270 195105221 /nfs/dbraw/zinc/10/52/21/195105221.db2.gz GDWMDJKDNCRQRY-NRFANRHFSA-N -1 3 461.012 4.776 50 0 JJAAHM Cc1ccc(Cl)c(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)c1Cl ZINC000012769049 195116174 /nfs/dbraw/zinc/11/61/74/195116174.db2.gz IDDAKBQMKLPNJT-UHFFFAOYSA-N -1 3 460.346 4.867 50 0 JJAAHM CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000012785538 195127419 /nfs/dbraw/zinc/12/74/19/195127419.db2.gz GQRDUIGVUSDTQB-UHFFFAOYSA-N -1 3 481.471 4.964 50 0 JJAAHM COc1ccc(Cl)cc1NC(=O)CN(C)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[n-]1 ZINC000012816088 195146860 /nfs/dbraw/zinc/14/68/60/195146860.db2.gz PXELBWLUNJWFHX-UHFFFAOYSA-N -1 3 486.956 4.523 50 0 JJAAHM O=C(NC[C@H](c1ccco1)N1CCCCC1)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000012855228 195156963 /nfs/dbraw/zinc/15/69/63/195156963.db2.gz IYSIERDYBXSYIS-JOCHJYFZSA-N -1 3 488.009 4.691 50 0 JJAAHM Cn1nc(C(F)(F)F)c2cc(C(=O)[N-]c3ncn(Cc4ccc(Cl)cc4Cl)n3)sc21 ZINC000020616188 195187768 /nfs/dbraw/zinc/18/77/68/195187768.db2.gz WGNSBULOPFBXOG-UHFFFAOYSA-N -1 3 475.283 4.853 50 0 JJAAHM O=C([O-])[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN(Cc2ccccc2)CC1 ZINC000020677041 195201965 /nfs/dbraw/zinc/20/19/65/195201965.db2.gz WFMHFJNZGGZUDP-HHHXNRCGSA-N -1 3 455.558 4.690 50 0 JJAAHM CC(=O)N(c1nc(COC(=O)c2ccc([O-])cc2O)cs1)c1cccc(C(F)(F)F)c1 ZINC000021331215 195294703 /nfs/dbraw/zinc/29/47/03/195294703.db2.gz LSFHYMQBSUYOBW-UHFFFAOYSA-N -1 3 452.410 4.615 50 0 JJAAHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(Nc3cc(N4CCCCC4)nc(C)n3)cc2)c1 ZINC000021794855 195322009 /nfs/dbraw/zinc/32/20/09/195322009.db2.gz IJXFDGZGWPZWAI-UHFFFAOYSA-N -1 3 451.596 4.937 50 0 JJAAHM COC(=O)C[C@H](c1ccc(OC)cc1)c1oc(CSc2ccc(F)cc2F)cc(=O)c1[O-] ZINC000096335875 130072240 /nfs/dbraw/zinc/07/22/40/130072240.db2.gz BXYGGKZPMNYLRN-QGZVFWFLSA-N -1 3 462.470 4.620 50 0 JJAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(C)cc1 ZINC000102862196 130333914 /nfs/dbraw/zinc/33/39/14/130333914.db2.gz FWQFECJWKWTCSZ-FDFHNCONSA-N -1 3 476.554 4.511 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccccc2)cc1 ZINC000102862221 130334031 /nfs/dbraw/zinc/33/40/31/130334031.db2.gz XCAQZBSZLIKKDG-XPWALMASSA-N -1 3 476.916 4.568 50 0 JJAAHM CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000016065724 519483562 /nfs/dbraw/zinc/48/35/62/519483562.db2.gz WYPPGJOHPRDMPI-DEOSSOPVSA-N -1 3 479.533 4.529 50 0 JJAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)S1 ZINC000002601850 519643265 /nfs/dbraw/zinc/64/32/65/519643265.db2.gz WSBDRWBOXOLCOX-RUZDIDTESA-N -1 3 475.570 4.846 50 0 JJAAHM CC(C)CN(Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[n-]1)C[C@H](O)COC(C)C ZINC000036205409 519718679 /nfs/dbraw/zinc/71/86/79/519718679.db2.gz NZWIIVPORCMWML-INIZCTEOSA-N -1 3 464.031 4.549 50 0 JJAAHM CC(=O)Nc1ccc2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260776 519734861 /nfs/dbraw/zinc/73/48/61/519734861.db2.gz MNZXHLKAQYDHKB-UHFFFAOYSA-N -1 3 480.568 4.803 50 0 JJAAHM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCC[C@@H](C[NH+]4CCCC4)C3)c(C(=O)[O-])c2)cc1 ZINC000033253741 519838830 /nfs/dbraw/zinc/83/88/30/519838830.db2.gz ZBHDLCRIUYVEHU-FQEVSTJZSA-N -1 3 485.650 4.621 50 0 JJAAHM CCNC(=O)c1ccc(Sc2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2)nc1 ZINC000033138489 519898189 /nfs/dbraw/zinc/89/81/89/519898189.db2.gz FVVNDGOMACMYFW-UHFFFAOYSA-N -1 3 455.605 4.709 50 0 JJAAHM CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1[O-] ZINC000016115608 520632573 /nfs/dbraw/zinc/63/25/73/520632573.db2.gz WXUIAYMCEUXEDV-YVLHZVERSA-N -1 3 491.363 4.537 50 0 JJAAHM CCOc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)cc1 ZINC000008609885 521210292 /nfs/dbraw/zinc/21/02/92/521210292.db2.gz XUCSEDGKMOMFAV-UHFFFAOYSA-N -1 3 452.580 4.579 50 0 JJAAHM CCCc1cc(Sc2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2)n2ncnc2n1 ZINC000033122319 521386195 /nfs/dbraw/zinc/38/61/95/521386195.db2.gz PZSGHEYXHOKXLH-UHFFFAOYSA-N -1 3 453.593 4.646 50 0 JJAAHM CCOc1ccccc1NC(=O)N1CCC(c2nnc(C(=O)[N-]c3ccccc3F)s2)CC1 ZINC000033273152 521536499 /nfs/dbraw/zinc/53/64/99/521536499.db2.gz NNZQMGBMOFNQDC-UHFFFAOYSA-N -1 3 469.542 4.740 50 0 JJAAHM CCOC(=O)c1sc([N-]C(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)c(C(=O)OCC)c1C ZINC000027792901 521613892 /nfs/dbraw/zinc/61/38/92/521613892.db2.gz JERVPQFIJIVFET-GFCCVEGCSA-N -1 3 484.530 4.641 50 0 JJAAHM CCNC(=O)c1ccc(-c2nc3cc([N-]S(=O)(=O)c4c(C)cc(C)cc4C)ccc3n2C)cc1 ZINC000033276958 521747356 /nfs/dbraw/zinc/74/73/56/521747356.db2.gz COBLQIIILPLCHK-UHFFFAOYSA-N -1 3 476.602 4.716 50 0 JJAAHM COC(=O)C1=C(C)N=C2SCCCN2[C@H]1c1cccc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000016614054 522870355 /nfs/dbraw/zinc/87/03/55/522870355.db2.gz VUOFQORAAQXCNV-QFIPXVFZSA-N -1 3 499.658 4.709 50 0 JJAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(CC[NH+]4CCCCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253714 524016799 /nfs/dbraw/zinc/01/67/99/524016799.db2.gz ALHZQHLEPBWLSK-UHFFFAOYSA-N -1 3 499.677 4.840 50 0 JJAAHM COc1ccc(CN2C(=O)[C@]([N-]c3cc(C)ccn3)(C(F)(F)F)N=C2c2ccccc2)cc1 ZINC000012463190 524021453 /nfs/dbraw/zinc/02/14/53/524021453.db2.gz DLXNLDBLELRUNQ-HSZRJFAPSA-N -1 3 454.452 4.558 50 0 JJAAHM Cc1cccc(-c2nc3cc(=O)[n-]n3c(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)c1 ZINC000008603039 524120224 /nfs/dbraw/zinc/12/02/24/524120224.db2.gz JAJPMRIGJOSFMH-UHFFFAOYSA-N -1 3 459.453 4.555 50 0 JJAAHM 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/nfs/dbraw/zinc/85/55/90/554855590.db2.gz SJYAHBZSMSHSIC-SWLSCSKDSA-N -1 3 471.233 4.857 50 0 JJAAHM CC(=O)[C@@H]1C(=C([O-])c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N21 ZINC000009009856 554863521 /nfs/dbraw/zinc/86/35/21/554863521.db2.gz IMVYVTQUFREZRA-ANNHOSHMSA-N -1 3 454.551 4.619 50 0 JJAAHM C[C@@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)c1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000009056638 554875265 /nfs/dbraw/zinc/87/52/65/554875265.db2.gz LYLMNNKDXLHFFE-OAHLLOKOSA-N -1 3 498.655 4.684 50 0 JJAAHM O=C(c1ccccc1)[C@@H]1C(=C([O-])c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009111565 554899025 /nfs/dbraw/zinc/89/90/25/554899025.db2.gz NHAQAWKNVZFSDC-QODLHPCFSA-N -1 3 497.554 4.938 50 0 JJAAHM COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(F)ccc4[O-])c3[C@H]2c2ccc(F)cc2)cc1OC ZINC000009123823 554914418 /nfs/dbraw/zinc/91/44/18/554914418.db2.gz ZGCHKFLIEBVSLJ-AREMUKBSSA-N -1 3 491.494 4.866 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)c(C)c1 ZINC000009169570 554953136 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ZINC000017308119 556255875 /nfs/dbraw/zinc/25/58/75/556255875.db2.gz ZVDXPYXMVWLSIW-UHFFFAOYSA-N -1 3 467.595 4.718 50 0 JJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)c1OC ZINC000017919464 556271660 /nfs/dbraw/zinc/27/16/60/556271660.db2.gz IJMYYCGLMIZEQX-SLQPCKNISA-N -1 3 480.520 4.908 50 0 JJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c1 ZINC000017967282 556273200 /nfs/dbraw/zinc/27/32/00/556273200.db2.gz MUXSDIFQXNKICF-VSKRKVRLSA-N -1 3 479.330 4.509 50 0 JJAAHM CCOC(=O)c1sc([N-]C(=O)c2cc(-c3ccc(C)c(C)c3)on2)c(C(=O)OCC)c1C ZINC000027795621 556308248 /nfs/dbraw/zinc/30/82/48/556308248.db2.gz KKGIJNVIFDDBDJ-UHFFFAOYSA-N -1 3 456.520 4.934 50 0 JJAAHM CC[C@H](C)C(=O)Nc1ccc(OC)c(S(=O)(=O)[N-]c2cc(C)ccc2Br)c1 ZINC000028404054 556332966 /nfs/dbraw/zinc/33/29/66/556332966.db2.gz JXDWDKQBWUPHRF-ZDUSSCGKSA-N -1 3 455.374 4.552 50 0 JJAAHM CCc1cc2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(=O)oc2cc1[O-] ZINC000019371428 556347132 /nfs/dbraw/zinc/34/71/32/556347132.db2.gz QNLCXTSPMLRNRM-UHFFFAOYSA-N -1 3 454.570 4.968 50 0 JJAAHM COc1ccc(-c2nc3c(s2)CN([C@H](C(=O)[O-])c2c[nH]c4cc(F)ccc42)CC3)cc1OC ZINC000031814160 556406842 /nfs/dbraw/zinc/40/68/42/556406842.db2.gz GBOKJPVBFOUHBW-QFIPXVFZSA-N -1 3 467.522 4.632 50 0 JJAAHM O=C([O-])[C@@H](c1c[nH]c2ccc(Br)cc21)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000032074657 556413974 /nfs/dbraw/zinc/41/39/74/556413974.db2.gz ZVYOKGOTHDEVAS-LJQANCHMSA-N -1 3 497.315 4.682 50 0 JJAAHM C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4nnc(-c5cccs5)[n-]4)c23)C1 ZINC000032855724 556512128 /nfs/dbraw/zinc/51/21/28/556512128.db2.gz BCZWEQDDOQGLLF-CYBMUJFWSA-N -1 3 484.676 4.646 50 0 JJAAHM C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4nc(-c5cccs5)n[n-]4)c23)C1 ZINC000032855724 556512131 /nfs/dbraw/zinc/51/21/31/556512131.db2.gz BCZWEQDDOQGLLF-CYBMUJFWSA-N -1 3 484.676 4.646 50 0 JJAAHM C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4n[n-]c(-c5cccs5)n4)c23)C1 ZINC000032855724 556512133 /nfs/dbraw/zinc/51/21/33/556512133.db2.gz BCZWEQDDOQGLLF-CYBMUJFWSA-N -1 3 484.676 4.646 50 0 JJAAHM CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2ncc(C(=O)NCCC3=CCCCC3)c([O-])c2c1 ZINC000006296506 569588762 /nfs/dbraw/zinc/58/87/62/569588762.db2.gz UQOOGYSUAHFJNE-UHFFFAOYSA-N -1 3 493.629 4.672 50 0 JJAAHM CN(Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[n-]1)C[C@H]1COc2ccccc2O1 ZINC000057273596 569595262 /nfs/dbraw/zinc/59/52/62/569595262.db2.gz KZHGWSPEOJXSQK-AWEZNQCLSA-N -1 3 453.951 4.577 50 0 JJAAHM Cc1cccc(C)c1NC(=O)CN(C)Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1 ZINC000057293376 569595901 /nfs/dbraw/zinc/59/59/01/569595901.db2.gz BSZMWWCCFRXRSX-UHFFFAOYSA-N -1 3 466.994 4.992 50 0 JJAAHM CCCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC([NH+]4CCCCC4)CC3)cc2C(=O)[O-])cc1 ZINC000033007434 569615377 /nfs/dbraw/zinc/61/53/77/569615377.db2.gz IVWZQHYSMUNOAV-UHFFFAOYSA-N -1 3 485.650 4.593 50 0 JJAAHM Cc1cc(Nc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)nc(N2CCCCC2)n1 ZINC000064801883 569631675 /nfs/dbraw/zinc/63/16/75/569631675.db2.gz ZHELDHQWBDUVII-UHFFFAOYSA-N -1 3 457.987 4.973 50 0 JJAAHM CC(C)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCCC2)cc1 ZINC000064846618 569638684 /nfs/dbraw/zinc/63/86/84/569638684.db2.gz PZLZTEYCFZIAGL-UHFFFAOYSA-N -1 3 497.661 4.683 50 0 JJAAHM CCCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c1)NC(=O)CCC2=O ZINC000065011108 569648105 /nfs/dbraw/zinc/64/81/05/569648105.db2.gz FOLJYLKCHYTBAL-UHFFFAOYSA-N -1 3 480.590 4.601 50 0 JJAAHM COc1ccc(-c2csc(C)n2)cc1S(=O)(=O)[N-]c1ccc(C)cc1Br ZINC000065060200 569655124 /nfs/dbraw/zinc/65/51/24/569655124.db2.gz XWGCEVFUYMHYHA-UHFFFAOYSA-N -1 3 453.383 4.999 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C(=O)NC4CCCC4)cn3)cc2)cc1 ZINC000065063423 569656561 /nfs/dbraw/zinc/65/65/61/569656561.db2.gz BCZDRTFTCOLVNU-UHFFFAOYSA-N -1 3 451.548 4.656 50 0 JJAAHM CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C(=O)NC4CC4)cn3)cc2)cc1 ZINC000065063540 569656801 /nfs/dbraw/zinc/65/68/01/569656801.db2.gz CPNSMFXQTDUBQI-UHFFFAOYSA-N -1 3 465.575 4.765 50 0 JJAAHM CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)nc1 ZINC000065063577 569657025 /nfs/dbraw/zinc/65/70/25/569657025.db2.gz FOKOXXHJMFHBPV-UHFFFAOYSA-N -1 3 453.564 4.722 50 0 JJAAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1[O-])C[C@@H](c1ccccc1OC)N2 ZINC000065298606 569670896 /nfs/dbraw/zinc/67/08/96/569670896.db2.gz VZQPHMYFOYVPIZ-IBGZPJMESA-N -1 3 457.958 4.527 50 0 biogenic JJAAHM O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000072280449 569701714 /nfs/dbraw/zinc/70/17/14/569701714.db2.gz KAYSHVRBJJADMY-VWLOTQADSA-N -1 3 492.019 4.584 50 0 JJAAHM O=S(=O)([N-]Cc1cccc(Br)c1)c1cc(-c2noc(C3CCCC3)n2)cs1 ZINC000035557645 569703259 /nfs/dbraw/zinc/70/32/59/569703259.db2.gz FTDFMXSPMYMDFX-UHFFFAOYSA-N -1 3 468.398 4.697 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2cccc([C@H]3SCC(=O)N3c3ccc(C)c(C)c3)c2)cc1 ZINC000035910962 569726161 /nfs/dbraw/zinc/72/61/61/569726161.db2.gz QOMVHWSQERNQBD-XMMPIXPASA-N -1 3 468.600 4.891 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2cccc([C@@H]3SCC(=O)N3c3ccc(C)c(C)c3)c2)cc1 ZINC000035910961 569726189 /nfs/dbraw/zinc/72/61/89/569726189.db2.gz QOMVHWSQERNQBD-DEOSSOPVSA-N -1 3 468.600 4.891 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2cccc([C@@H]3SCC(=O)N3c3ccc(C)cc3)c2)cc1 ZINC000035910975 569726221 /nfs/dbraw/zinc/72/62/21/569726221.db2.gz DMFQHJMTZSFNRO-QHCPKHFHSA-N -1 3 454.573 4.583 50 0 JJAAHM Cc1ccc(CN2CCN(c3nc(=O)c4scc(-c5ccccc5Cl)c4[n-]3)CC2)cc1 ZINC000098212134 569750872 /nfs/dbraw/zinc/75/08/72/569750872.db2.gz UOQXUTWXEVRGCV-UHFFFAOYSA-N -1 3 450.995 4.936 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100628246 569765792 /nfs/dbraw/zinc/76/57/92/569765792.db2.gz IPPSRKGTQIMDNV-BDTNDASRSA-N -1 3 479.330 4.509 50 0 JJAAHM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100628253 569765816 /nfs/dbraw/zinc/76/58/16/569765816.db2.gz IPPSRKGTQIMDNV-FKBYEOEOSA-N -1 3 479.330 4.509 50 0 JJAAHM CCOC(=O)[C@H]1CCCN([C@@H](c2sc3nc(CC)nn3c2[O-])c2ccc(C(C)C)cc2)C1 ZINC000036370446 569773358 /nfs/dbraw/zinc/77/33/58/569773358.db2.gz VKLMDXWHFCHUOJ-AZUAARDMSA-N -1 3 456.612 4.547 50 0 JJAAHM COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000101034839 569780148 /nfs/dbraw/zinc/78/01/48/569780148.db2.gz FXRVZIUSXVMWPB-VSKRKVRLSA-N -1 3 485.323 4.759 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000101226251 569787551 /nfs/dbraw/zinc/78/75/51/569787551.db2.gz YRLAJCYNFMQPET-ZRBLBEILSA-N -1 3 493.357 4.817 50 0 JJAAHM COc1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1CN1CCCc2ccccc21 ZINC000101250697 569788081 /nfs/dbraw/zinc/78/80/81/569788081.db2.gz FEGKPGYYJWVPHL-IGKIAQTJSA-N -1 3 467.569 4.818 50 0 JJAAHM Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Br)c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102663051 569815325 /nfs/dbraw/zinc/81/53/25/569815325.db2.gz ZBBNWERRMZMRTL-YPAWHYETSA-N -1 3 463.331 4.809 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2c1ccc(F)cc1 ZINC000102663111 569815343 /nfs/dbraw/zinc/81/53/43/569815343.db2.gz JOJPVLTWMUJQIU-PWRODBHTSA-N -1 3 467.294 4.639 50 0 JJAAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c1 ZINC000102724198 569817513 /nfs/dbraw/zinc/81/75/13/569817513.db2.gz MUXSDIFQXNKICF-BHDDXSALSA-N -1 3 479.330 4.509 50 0 JJAAHM COc1cc([C@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)cc(OC)c1OC ZINC000102736318 569818692 /nfs/dbraw/zinc/81/86/92/569818692.db2.gz SIKHWTGAFGGYCY-JEOXALJRSA-N -1 3 454.508 4.786 50 0 JJAAHM COc1cc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc(OC)c1OC ZINC000102736312 569818768 /nfs/dbraw/zinc/81/87/68/569818768.db2.gz SIKHWTGAFGGYCY-NSPYISDASA-N -1 3 454.508 4.786 50 0 JJAAHM COc1cc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc1OC ZINC000102749278 569820669 /nfs/dbraw/zinc/82/06/69/569820669.db2.gz VVDVSRAGESRTPN-BIBXISHDSA-N -1 3 454.508 4.786 50 0 JJAAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)c(OC)c(OC)c3)C2)cc1 ZINC000102749858 569820798 /nfs/dbraw/zinc/82/07/98/569820798.db2.gz QPCVEGYIULORRM-RCDICMHDSA-N -1 3 478.505 4.733 50 0 JJAAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccc(OC)c(OC)c3OC)C2)cc1 ZINC000102752783 569821136 /nfs/dbraw/zinc/82/11/36/569821136.db2.gz WIZFNCSTNOEAJG-SPLOXXLWSA-N -1 3 478.505 4.733 50 0 JJAAHM COc1ccc(Br)cc1[C@@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C([O-])=C2ON1c1ccccc1 ZINC000102761199 569822108 /nfs/dbraw/zinc/82/21/08/569822108.db2.gz VNERRIBWWMXGQO-YPAWHYETSA-N -1 3 497.320 4.648 50 0 JJAAHM CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4C(=O)[O-])[C@@H]3C2=O)cc1 ZINC000102768371 569823477 /nfs/dbraw/zinc/82/34/77/569823477.db2.gz OPXAHFXFFJHGIH-CCDWMCETSA-N -1 3 486.524 4.615 50 0 JJAAHM COc1ccc2nc([N-]C(=O)c3ccc(S(=O)(=O)c4ccc(Br)cc4)o3)sc2c1 ZINC000040322952 569823943 /nfs/dbraw/zinc/82/39/43/569823943.db2.gz ZFPAOTDLBDQRRD-UHFFFAOYSA-N -1 3 493.360 4.746 50 0 JJAAHM Cc1ccc(-n2c(O)c3n(-c4ccccc4)[n-]c(-c4ccc(Br)cc4)c-3c2=O)cc1 ZINC000103510386 569835420 /nfs/dbraw/zinc/83/54/20/569835420.db2.gz PGJBXFFDRAHYEC-RBBKRZOGSA-N -1 3 460.331 4.540 50 0 JJAAHM Cc1ccc(-n2c(O)c3n(-c4ccccc4)[n-]c(-c4ccc(Br)cc4)c-3c2=O)cc1 ZINC000103510388 569835485 /nfs/dbraw/zinc/83/54/85/569835485.db2.gz PGJBXFFDRAHYEC-IFMALSPDSA-N -1 3 460.331 4.540 50 0 JJAAHM Cc1ccc(C(=O)N2N[C@H](c3ccc(C)cc3)[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C([O-])=C32)cc1 ZINC000103588075 569836478 /nfs/dbraw/zinc/83/64/78/569836478.db2.gz PVFTYTQASHNRCW-DNVJHFABSA-N -1 3 494.378 4.870 50 0 JJAAHM S=c1[n-]c(-c2cccs2)nn1CNC1(c2ccc(Br)cc2)CCOCC1 ZINC000048300563 569845495 /nfs/dbraw/zinc/84/54/95/569845495.db2.gz FBABOPGMQWVTMU-UHFFFAOYSA-N -1 3 451.415 4.685 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1cccc(C(F)(F)F)c1)ON(c1ccccc1)[C@H]2c1ccccc1F ZINC000137960240 569865555 /nfs/dbraw/zinc/86/55/55/569865555.db2.gz YZYFGUQOTPCHLL-PCCBWWKXSA-N -1 3 456.395 4.896 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c(OC)c1 ZINC000143599516 569867646 /nfs/dbraw/zinc/86/76/46/569867646.db2.gz RMYQZKPQVRPYLQ-RBZQAINGSA-N -1 3 478.932 4.717 50 0 JJAAHM O=C1N[C@H](c2cccc(Oc3ccccc3)c2)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000195528884 569873473 /nfs/dbraw/zinc/87/34/73/569873473.db2.gz RSEUZQMRXZIGES-MZKRTTBSSA-N -1 3 456.420 4.583 50 0 JJAAHM CC(=O)[C@@H]1C(=C([O-])c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N21 ZINC000226838165 570038766 /nfs/dbraw/zinc/03/87/66/570038766.db2.gz TWRMAQGRZFHYQW-JTKRFKOTSA-N -1 3 474.969 4.964 50 0 JJAAHM O=C([O-])c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 ZINC000230043870 570043940 /nfs/dbraw/zinc/04/39/40/570043940.db2.gz KJZMNYXRTYALDE-PWRODBHTSA-N -1 3 483.307 4.743 50 0 JJAAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2ccc(F)cc2)cc1 ZINC000239302859 570050342 /nfs/dbraw/zinc/05/03/42/570050342.db2.gz FRWUBWTWOBDLHQ-YPAWHYETSA-N -1 3 452.869 4.539 50 0 JJAAHM O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)Nc1ccccc1[O-] ZINC000253413524 570098228 /nfs/dbraw/zinc/09/82/28/570098228.db2.gz UZZUVXRVBYNFDV-RUZDIDTESA-N -1 3 455.514 4.706 50 0 JJAAHM O=C1Nc2ccc(F)cc2[C@@]12[N-]c1ccccc1-c1nnc(SCc3ccccc3F)nc1O2 ZINC000000683756 193895269 /nfs/dbraw/zinc/89/52/69/193895269.db2.gz TYNYARLGOYQFEW-DEOSSOPVSA-N -1 3 475.480 4.719 50 0 JJAAHM COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1[O-] ZINC000001011746 194002812 /nfs/dbraw/zinc/00/28/12/194002812.db2.gz XTZOATUBLZMKKE-AUWJEWJLSA-N -1 3 487.702 4.900 50 0 JJAAHM CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1[O-] ZINC000001056936 194011169 /nfs/dbraw/zinc/01/11/69/194011169.db2.gz YWKIWTYKHGPEMK-UHFFFAOYSA-N -1 3 467.776 4.817 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(I)cc3)cc2)cc1 ZINC000001063441 194012886 /nfs/dbraw/zinc/01/28/86/194012886.db2.gz VQJAUSDBYNVENB-UHFFFAOYSA-N -1 3 492.338 4.653 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)cc2)cc1I ZINC000001073281 194016780 /nfs/dbraw/zinc/01/67/80/194016780.db2.gz VRQYYASCHCQBRW-UHFFFAOYSA-N -1 3 481.311 4.893 50 0 JJAAHM O=C(Nc1cc(C(=O)Nc2ccccc2[O-])cc(C(=O)Nc2ccccc2O)c1)c1ccccc1 ZINC000001085667 194021086 /nfs/dbraw/zinc/02/10/86/194021086.db2.gz DMSPKRGZUJVHRT-UHFFFAOYSA-N -1 3 467.481 4.855 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 ZINC000001123630 194035032 /nfs/dbraw/zinc/03/50/32/194035032.db2.gz YUZFSHFBYVPQCY-UHFFFAOYSA-N -1 3 480.464 4.532 50 0 JJAAHM CCSc1nnc2c(n1)O[C@H](c1cc(Br)c([O-])c(OC)c1)Nc1ccccc1-2 ZINC000001195331 194067219 /nfs/dbraw/zinc/06/72/19/194067219.db2.gz YSMQXAGCRCYKCD-QGZVFWFLSA-N -1 3 461.341 4.630 50 0 JJAAHM COc1cccc2cc(-c3nnc([N-]c4ccccc4I)s3)c(=O)oc21 ZINC000001184497 194063893 /nfs/dbraw/zinc/06/38/93/194063893.db2.gz IRPKFVXBZXYOGY-UHFFFAOYSA-N -1 3 477.283 4.668 50 0 JJAAHM CC1(C)[C@H](N([O-])C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)N1Cc1ccc2c(c1)OCO2 ZINC000001252928 194080191 /nfs/dbraw/zinc/08/01/91/194080191.db2.gz 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O=C([O-])[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)N1CCN(c2ccc(F)cc2)CC1 ZINC000012321366 555951818 /nfs/dbraw/zinc/95/18/18/555951818.db2.gz RICLELWZYNXPQW-AREMUKBSSA-N -1 3 459.521 4.834 50 0 JJAAHM CCOC(=O)C1CCN([C@H](c2sc3nc(CC)nn3c2[O-])c2ccc(C(C)C)cc2)CC1 ZINC000022853512 555960261 /nfs/dbraw/zinc/96/02/61/555960261.db2.gz AJPZHRLNZHAZKE-FQEVSTJZSA-N -1 3 456.612 4.547 50 0 JJAAHM Cc1ccc(-c2c3c(c4n2-c2ccccc2O[C@H]4c2cc(Cl)ccc2[O-])n(C)c(=O)n(C)c3=O)cc1 ZINC000015858936 556027583 /nfs/dbraw/zinc/02/75/83/556027583.db2.gz JPWGMNFAQQNJPB-SANMLTNESA-N -1 3 499.954 4.844 50 0 JJAAHM Cc1ccc(-n2c(=O)c3ccccc3nc2SCc2cc(=O)oc3c(C)c([O-])ccc23)nc1 ZINC000023608422 556080413 /nfs/dbraw/zinc/08/04/13/556080413.db2.gz LXTHNCWRJISUHC-UHFFFAOYSA-N -1 3 457.511 4.502 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)N1CC=C(c2ccccc2)CC1 ZINC000015949662 556086495 /nfs/dbraw/zinc/08/64/95/556086495.db2.gz CDIPPAXGHIHBQR-UHFFFAOYSA-N -1 3 450.535 4.864 50 0 JJAAHM Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)cc2)c1C ZINC000012738180 556106809 /nfs/dbraw/zinc/10/68/09/556106809.db2.gz JAKPQFWRCBLDHF-SANMLTNESA-N -1 3 477.630 4.671 50 0 JJAAHM COc1cc2c(cc1OC)CN(Cc1nc(=O)c3c(-c4ccc(C)s4)csc3[n-]1)CC2 ZINC000023968227 556108344 /nfs/dbraw/zinc/10/83/44/556108344.db2.gz UVCSRHDWZUAYES-UHFFFAOYSA-N -1 3 453.589 4.597 50 0 JJAAHM O=S1(=O)CC[C@H](N(Cc2ccccc2)Cn2nc(-c3cc(Cl)ccc3Cl)[n-]c2=S)C1 ZINC000024229724 556127637 /nfs/dbraw/zinc/12/76/37/556127637.db2.gz PIQCGSFBHLNOTO-INIZCTEOSA-N -1 3 483.446 4.561 50 0 JJAAHM COc1ccc(Br)cc1S(=O)(=O)[N-][C@H](c1cccs1)c1ccc(F)cc1 ZINC000012910641 556129404 /nfs/dbraw/zinc/12/94/04/556129404.db2.gz ZGNTWHQIHPMLKA-SFHVURJKSA-N -1 3 456.358 4.726 50 0 JJAAHM CC(C)[C@@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)c1ccc2c(c1)OCCO2 ZINC000012993959 556186440 /nfs/dbraw/zinc/18/64/40/556186440.db2.gz HJXLQPHGLVUTJB-XMMPIXPASA-N -1 3 484.549 4.525 50 0 JJAAHM [O-][C@@]1(C(F)(F)F)C2=C(NN1c1nc(-c3ccc(Cl)cc3)cs1)c1ccccc1OC2 ZINC000016957640 556188856 /nfs/dbraw/zinc/18/88/56/556188856.db2.gz NCKKYGLSEXQYJW-AUUYWEPGSA-N -1 3 451.857 4.947 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c(C)c1 ZINC000016994341 556198626 /nfs/dbraw/zinc/19/86/26/556198626.db2.gz JDXUTKRRCAMFKJ-UHFFFAOYSA-N -1 3 470.616 4.554 50 0 JJAAHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(-c3ccc(N4CCC(C)CC4)nn3)cc2)cc1C ZINC000017010370 556200062 /nfs/dbraw/zinc/20/00/62/556200062.db2.gz MQFMCFUAABNZLE-UHFFFAOYSA-N -1 3 466.607 4.806 50 0 JJAAHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1C ZINC000017010375 556200176 /nfs/dbraw/zinc/20/01/76/556200176.db2.gz AEEDNDDEKLHXNF-UHFFFAOYSA-N -1 3 466.607 4.950 50 0 JJAAHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1C ZINC000013010105 556202329 /nfs/dbraw/zinc/20/23/29/556202329.db2.gz WXXZBPZGUDFLEY-UHFFFAOYSA-N -1 3 492.605 4.757 50 0 JJAAHM CCOc1ccc(NC(=O)C([O-])=Cc2nc3cc(Cl)ccc3nc2C(=O)Nc2ccccc2)cc1 ZINC000025573589 556222270 /nfs/dbraw/zinc/22/22/70/556222270.db2.gz RBJYBBVQCQNJAD-UHFFFAOYSA-N -1 3 488.931 4.685 50 0 JJAAHM O=S(=O)([N-]c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 ZINC000017191249 556236986 /nfs/dbraw/zinc/23/69/86/556236986.db2.gz KBUDTTFJHLOAHU-UHFFFAOYSA-N -1 3 482.627 4.508 50 0 JJAAHM CCCCOc1ccc(S(=O)(=O)[N-]c2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)cc1 ZINC000017271007 556249922 /nfs/dbraw/zinc/24/99/22/556249922.db2.gz HKLINOGRGNXDFD-UHFFFAOYSA-N -1 3 455.584 4.574 50 0 JJAAHM COc1ccc(Br)cc1[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C([O-])=C2ON1c1ccccc1 ZINC000017887494 556270047 /nfs/dbraw/zinc/27/00/47/556270047.db2.gz VNERRIBWWMXGQO-BDTNDASRSA-N -1 3 497.320 4.648 50 0 JJAAHM COc1ccc(Cl)cc1C(=O)[N-]n1c(=O)c2ccccc2nc1-c1ccc(Br)cc1 ZINC000027527429 556287741 /nfs/dbraw/zinc/28/77/41/556287741.db2.gz RRUGIDINXBHQOQ-UHFFFAOYSA-N -1 3 484.737 4.872 50 0 JJAAHM O=C([O-])[C@H](c1c[nH]c2ccc(Br)cc21)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000032074656 556413919 /nfs/dbraw/zinc/41/39/19/556413919.db2.gz ZVYOKGOTHDEVAS-IBGZPJMESA-N -1 3 497.315 4.682 50 0 JJAAHM O=C(CSc1nc2cc(S(=O)(=O)[N-]c3ccccc3Cl)ccc2o1)NCc1ccccc1 ZINC000032741654 556481519 /nfs/dbraw/zinc/48/15/19/556481519.db2.gz RBJQPBPPYMVNEC-UHFFFAOYSA-N -1 3 487.990 4.691 50 0 JJAAHM O=C(CCC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)CCC(=O)c1cccs1 ZINC000032809667 556499427 /nfs/dbraw/zinc/49/94/27/556499427.db2.gz LWSFDOLTVNJFNZ-UHFFFAOYSA-N -1 3 488.562 4.639 50 0 JJAAHM C[C@H]1CN(C(=O)C2CC2)c2cc(S(=O)(=O)[N-]c3ccc(Br)cc3F)ccc2S1 ZINC000032944038 556556398 /nfs/dbraw/zinc/55/63/98/556556398.db2.gz DXCNGUGJTWZWOP-NSHDSACASA-N -1 3 485.400 4.626 50 0 JJAAHM CCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(C(C)C)cc3)cc2c1[O-] ZINC000006181245 562936942 /nfs/dbraw/zinc/93/69/42/562936942.db2.gz DZVFZPXDYBPEBZ-UHFFFAOYSA-N -1 3 483.634 4.787 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)c3[n-]nc(-c4ccc(OC)cc4)c3[C@@H]2c2cccc(O)c2)cc1 ZINC000008595669 562944109 /nfs/dbraw/zinc/94/41/09/562944109.db2.gz PMQLVWLSAHBGMC-VWLOTQADSA-N -1 3 469.497 4.717 50 0 aggregator JJAAHM CCOC(=O)c1ccc(N2C(=O)c3n[n-]c(-c4ccc(OC)cc4)c3[C@@H]2c2cccc(O)c2)cc1 ZINC000008595669 562944111 /nfs/dbraw/zinc/94/41/11/562944111.db2.gz PMQLVWLSAHBGMC-VWLOTQADSA-N -1 3 469.497 4.717 50 0 aggregator JJAAHM Cc1cccc(C)c1N(C)S(=O)(=O)c1ccc2ncc(C(=O)NCCC3=CCCCC3)c([O-])c2c1 ZINC000006181329 569588572 /nfs/dbraw/zinc/58/85/72/569588572.db2.gz NOXWTBLUEURIEN-UHFFFAOYSA-N -1 3 493.629 4.590 50 0 JJAAHM Cc1cc([O-])c(-c2n[nH]c3c2[C@H](c2ccc(OCc4ccccc4)cc2)N(CCO)C3=O)cc1Cl ZINC000008574721 569591967 /nfs/dbraw/zinc/59/19/67/569591967.db2.gz ATUAZDZUWYLHOW-SANMLTNESA-N -1 3 489.959 4.861 50 0 JJAAHM COc1ccc(C(=O)CSc2nnc(-c3cc4ccccc4o3)n2C(C)C)c(OC)c1[O-] ZINC000057291890 569595792 /nfs/dbraw/zinc/59/57/92/569595792.db2.gz ADTXSQNGNUEREW-UHFFFAOYSA-N -1 3 453.520 4.970 50 0 JJAAHM O=c1nc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)[n-]c2scc(-c3ccc(F)cc3)c21 ZINC000057369572 569599508 /nfs/dbraw/zinc/59/95/08/569599508.db2.gz AYQQUTDAUSMDBI-IBGZPJMESA-N -1 3 463.534 4.899 50 0 JJAAHM COC(=O)c1sc2nc(CN3CCSCC3)ccc2c1[N-]C(=O)c1c(F)cccc1Cl ZINC000064084400 569616229 /nfs/dbraw/zinc/61/62/29/569616229.db2.gz LSQAPNOXHFIEEF-UHFFFAOYSA-N -1 3 479.986 4.677 50 0 JJAAHM O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)ccc1N1CC[NH+](C2CCCCC2)CC1 ZINC000064491168 569618067 /nfs/dbraw/zinc/61/80/67/569618067.db2.gz XBYNNEZMESAJJJ-UHFFFAOYSA-N -1 3 497.661 4.519 50 0 JJAAHM Cc1nc(Nc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)cc(N2CCCCC2)n1 ZINC000033318491 569623342 /nfs/dbraw/zinc/62/33/42/569623342.db2.gz RYUKMZOACPQIJI-UHFFFAOYSA-N -1 3 457.987 4.973 50 0 JJAAHM O=S(=O)([N-]CCn1c2ccccc2nc1CCc1ccccc1)c1ccc(Br)s1 ZINC000064888172 569641990 /nfs/dbraw/zinc/64/19/90/569641990.db2.gz QGAKEWWCSMIZSB-UHFFFAOYSA-N -1 3 490.448 4.624 50 0 JJAAHM CCCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)nc1 ZINC000065063345 569656477 /nfs/dbraw/zinc/65/64/77/569656477.db2.gz VEXOUSQUJHQNPX-UHFFFAOYSA-N -1 3 457.527 4.734 50 0 JJAAHM CC[C@H](C)NC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)nc1 ZINC000065063435 569656587 /nfs/dbraw/zinc/65/65/87/569656587.db2.gz LRRZVDHPSVUSDP-SFHVURJKSA-N -1 3 453.564 4.820 50 0 JJAAHM CCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2)nc1 ZINC000065063486 569656626 /nfs/dbraw/zinc/65/66/26/569656626.db2.gz WJXYIFQYYWGAJU-UHFFFAOYSA-N -1 3 465.575 4.693 50 0 JJAAHM CCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C(C)C)cc3)cc2)nc1 ZINC000065063525 569656733 /nfs/dbraw/zinc/65/67/33/569656733.db2.gz RRYYATISNMSFMB-UHFFFAOYSA-N -1 3 453.564 4.938 50 0 JJAAHM CC[C@H](C)NC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2)nc1 ZINC000065063507 569656786 /nfs/dbraw/zinc/65/67/86/569656786.db2.gz XDPLIJRDIIHBRM-SFHVURJKSA-N -1 3 453.564 4.820 50 0 JJAAHM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C(=O)NC4CC4)cn3)cc2)cc1 ZINC000065063528 569656848 /nfs/dbraw/zinc/65/68/48/569656848.db2.gz UQJJDBOGHDBPDM-UHFFFAOYSA-N -1 3 451.548 4.690 50 0 JJAAHM CCCOc1ccc(S(=O)(=O)[N-]c2ccc(Oc3nc4ccccc4n4cnnc34)cc2)cc1 ZINC000065096421 569660894 /nfs/dbraw/zinc/66/08/94/569660894.db2.gz NCPYBKJRKDMEGE-UHFFFAOYSA-N -1 3 475.530 4.659 50 0 JJAAHM CCc1nnc2c(Oc3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)nc3ccccc3n12 ZINC000065096447 569661005 /nfs/dbraw/zinc/66/10/05/569661005.db2.gz SMYQRQQIEIMPEY-UHFFFAOYSA-N -1 3 459.531 4.741 50 0 JJAAHM CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)[N-]c2ccc(Br)cc2F)c1 ZINC000065115793 569665888 /nfs/dbraw/zinc/66/58/88/569665888.db2.gz QVCVGBCCKLFYCP-UHFFFAOYSA-N -1 3 482.331 4.619 50 0 JJAAHM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3F)cn2C)sc1C(=O)N1CCCCC1 ZINC000065137524 569668344 /nfs/dbraw/zinc/66/83/44/569668344.db2.gz FEODIZHCOUMTEO-UHFFFAOYSA-N -1 3 497.017 4.676 50 0 JJAAHM COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)[n-]c(=O)c2C1 ZINC000067291312 569685576 /nfs/dbraw/zinc/68/55/76/569685576.db2.gz CTQACTUTELIYIE-UHFFFAOYSA-N -1 3 478.618 4.603 50 0 JJAAHM COc1ccc(Oc2ccc(-c3noc([C@H](C)[N-]S(=O)(=O)c4ccc(C)cc4)n3)cc2)cc1 ZINC000035557003 569703250 /nfs/dbraw/zinc/70/32/50/569703250.db2.gz MHBJHEDAVVSZCJ-KRWDZBQOSA-N -1 3 465.531 4.885 50 0 JJAAHM CC[C@H](c1ccccc1)N1Cc2cc([N-]S(=O)(=O)c3ccc(F)cc3)ccc2O[C@H](C)C1=O ZINC000035910048 569725255 /nfs/dbraw/zinc/72/52/55/569725255.db2.gz UHPRVOVXQLAOAX-UZUQRXQVSA-N -1 3 468.550 4.887 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc([C@H]3SCC(=O)N3c3ccc(C)c(C)c3)cc2)cc1 ZINC000035912502 569727575 /nfs/dbraw/zinc/72/75/75/569727575.db2.gz XMBBFHAXRJWGSD-XMMPIXPASA-N -1 3 468.600 4.891 50 0 JJAAHM O=C1C[C@@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(ccc3c(=O)c(-c4ccc([O-])cc4)coc32)O1 ZINC000096222319 569739419 /nfs/dbraw/zinc/73/94/19/569739419.db2.gz WUNNFRGIDVKKBB-NRFANRHFSA-N -1 3 491.499 4.868 50 0 biogenic JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2C=Cc1ccccc1 ZINC000100722320 569767943 /nfs/dbraw/zinc/76/79/43/569767943.db2.gz 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CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)[N-]c2ccc(C)cc2Cl)c1 ZINC000065116175 569666188 /nfs/dbraw/zinc/66/61/88/569666188.db2.gz GLDIKQJAEOVYIC-UHFFFAOYSA-N -1 3 463.943 4.634 50 0 JJAAHM CCOC(=O)c1sc2nc(-c3cc(OC)c([O-])c(OC)c3)c(NCc3ccccc3)n2c1C ZINC000065315901 569673107 /nfs/dbraw/zinc/67/31/07/569673107.db2.gz HKTSLYRWVRIEJQ-UHFFFAOYSA-N -1 3 467.547 4.883 50 0 JJAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C)cc2)C1 ZINC000072314518 569702003 /nfs/dbraw/zinc/70/20/03/569702003.db2.gz SIMABRMZTHEYKF-RUZDIDTESA-N -1 3 497.642 4.605 50 0 JJAAHM CC[C@@H](c1ccccc1)N1Cc2cc([N-]S(=O)(=O)c3ccc(F)cc3)ccc2O[C@H](C)C1=O ZINC000035910047 569725206 /nfs/dbraw/zinc/72/52/06/569725206.db2.gz UHPRVOVXQLAOAX-HXOBKFHXSA-N -1 3 468.550 4.887 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(N(C)C)c(CN(C(=O)c3ccc(F)cc3)C3CC3)c2)cc1 ZINC000035943899 569731662 /nfs/dbraw/zinc/73/16/62/569731662.db2.gz XEMRGMBBYVLCDJ-UHFFFAOYSA-N -1 3 497.592 4.506 50 0 JJAAHM COc1cc(OC)c([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)cc1OC ZINC000096221130 569738494 /nfs/dbraw/zinc/73/84/94/569738494.db2.gz PGAZBPUGEGVBNU-SFHVURJKSA-N -1 3 474.465 4.632 50 0 biogenic JJAAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)c2cccs2)[C@@H](c2cccc(Cl)c2)C1 ZINC000097105747 569744246 /nfs/dbraw/zinc/74/42/46/569744246.db2.gz BXJAKSFLDGDPBV-LJQANCHMSA-N -1 3 459.980 4.765 50 0 JJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(F)c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000100948531 569777583 /nfs/dbraw/zinc/77/75/83/569777583.db2.gz PCGMEDOSPGFPJK-VSKRKVRLSA-N -1 3 452.869 4.539 50 0 JJAAHM COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)[N-]c4ncn(Cc5ccccc5)n4)c32)cc1 ZINC000036619264 569778579 /nfs/dbraw/zinc/77/85/79/569778579.db2.gz WWZVELNYEBORQW-UHFFFAOYSA-N -1 3 466.501 4.668 50 0 JJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)c1 ZINC000101024516 569779832 /nfs/dbraw/zinc/77/98/32/569779832.db2.gz ODNYNGYVSPLJMG-CYXNTTPDSA-N -1 3 450.494 4.900 50 0 JJAAHM COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccc(Cl)cc2)ccc1O ZINC000101155963 569784914 /nfs/dbraw/zinc/78/49/14/569784914.db2.gz DATOMUUNBYGINO-BDTNDASRSA-N -1 3 485.323 4.759 50 0 JJAAHM COc1ccc(Br)cc1[C@@H]1[C@H]2C(=O)N(c3ccc(C)cc3)C([O-])=C2ON1c1ccccc1 ZINC000101207379 569787056 /nfs/dbraw/zinc/78/70/56/569787056.db2.gz ZYUISDLOMKBHPH-ZLNRFVROSA-N -1 3 493.357 4.817 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000101223992 569787464 /nfs/dbraw/zinc/78/74/64/569787464.db2.gz QIFYGGOSVKHCEK-BDTNDASRSA-N -1 3 497.320 4.648 50 0 JJAAHM Cc1ccc(C(=O)N2N[C@H](c3ccc(C)cc3)[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C([O-])=C32)cc1 ZINC000101263128 569788483 /nfs/dbraw/zinc/78/84/83/569788483.db2.gz PVFTYTQASHNRCW-ZLNRFVROSA-N -1 3 494.378 4.870 50 0 JJAAHM COC(=O)c1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1cccs1)CCCC2 ZINC000102191422 569810906 /nfs/dbraw/zinc/81/09/06/569810906.db2.gz ZLKSTWHCZXRWLO-QHAWAJNXSA-N -1 3 494.594 4.526 50 0 JJAAHM Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc(C(C)C)cc1 ZINC000102289237 569811907 /nfs/dbraw/zinc/81/19/07/569811907.db2.gz GRHAFFXQTVHEJF-SZPZYZBQSA-N -1 3 454.592 4.594 50 0 JJAAHM O=C([C@H]1CCCC[C@H]1c1nc2ccccc2s1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000040024465 569814183 /nfs/dbraw/zinc/81/41/83/569814183.db2.gz VKMSTNPUPAEMLU-MSOLQXFVSA-N -1 3 489.688 4.601 50 0 JJAAHM Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Br)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102663055 569815312 /nfs/dbraw/zinc/81/53/12/569815312.db2.gz SLSDYWCIKPKNLR-YPAWHYETSA-N -1 3 463.331 4.809 50 0 JJAAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(Br)cc2)cc1 ZINC000102695400 569816077 /nfs/dbraw/zinc/81/60/77/569816077.db2.gz KVVBYYXTADNERO-YPAWHYETSA-N -1 3 479.330 4.509 50 0 JJAAHM COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)cc(OC)c1OC ZINC000102736322 569818746 /nfs/dbraw/zinc/81/87/46/569818746.db2.gz SIKHWTGAFGGYCY-WLRWDXFRSA-N -1 3 454.508 4.786 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1ccc(OC(F)(F)F)cc1 ZINC000102761252 569822104 /nfs/dbraw/zinc/82/21/04/569822104.db2.gz HRROAIDPKJDDAX-PWRODBHTSA-N -1 3 472.394 4.775 50 0 JJAAHM COc1ccc(Br)cc1[C@@H]1[C@H]2C(=O)N(c3ccccc3F)C([O-])=C2ON1c1ccccc1 ZINC000102761499 569822343 /nfs/dbraw/zinc/82/23/43/569822343.db2.gz MOLRWMHDRADDEH-YPAWHYETSA-N -1 3 497.320 4.648 50 0 JJAAHM O=C([N-]c1nc2ccc(F)cc2s1)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1 ZINC000040322948 569823839 /nfs/dbraw/zinc/82/38/39/569823839.db2.gz UQYSWIYNLFTEAN-UHFFFAOYSA-N -1 3 481.324 4.876 50 0 JJAAHM CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-][C@@H](C)C34CC5CC(CC(C5)C3)C4)cc21 ZINC000040450351 569828308 /nfs/dbraw/zinc/82/83/08/569828308.db2.gz OTZDOFCKPTWGBG-NSDYXAQKSA-N -1 3 495.483 4.631 50 0 JJAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1c(=O)oc2ccccc2c1NCc1ccccc1 ZINC000045961933 569841077 /nfs/dbraw/zinc/84/10/77/569841077.db2.gz AXYXGJRXSFVTJR-UHFFFAOYSA-N -1 3 470.934 4.868 50 0 JJAAHM CCOc1ccc(C(C)=O)cc1COC(=O)c1cccc([N-]S(=O)(=O)Cc2ccccc2)c1 ZINC000048262450 569845579 /nfs/dbraw/zinc/84/55/79/569845579.db2.gz XTXDNEBIOHYKIL-UHFFFAOYSA-N -1 3 467.543 4.587 50 0 JJAAHM COc1ccc(Cc2nnc([N-]C(=O)c3sc(-c4ccc(OC)cc4)nc3C)s2)cc1 ZINC000049550480 569848592 /nfs/dbraw/zinc/84/85/92/569848592.db2.gz QTWSWIBENFZKQH-UHFFFAOYSA-N -1 3 452.561 4.830 50 0 JJAAHM COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C([O-])=C2ON1c1ccccc1 ZINC000138609107 569865996 /nfs/dbraw/zinc/86/59/96/569865996.db2.gz YWWIZTJUVAVILE-BHDDXSALSA-N -1 3 479.330 4.509 50 0 JJAAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(Br)c2)cc1 ZINC000229973065 570043038 /nfs/dbraw/zinc/04/30/38/570043038.db2.gz PWHWIYMQADEYQQ-YTFSRNRJSA-N -1 3 493.357 4.899 50 0 JJAAHM COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(Br)c2)c1 ZINC000230030249 570043749 /nfs/dbraw/zinc/04/37/49/570043749.db2.gz QKZMJQOZAPPNGO-BHDDXSALSA-N -1 3 479.330 4.509 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000230036883 570043899 /nfs/dbraw/zinc/04/38/99/570043899.db2.gz RSUPTSRMDPGAAO-JIMJEQGWSA-N -1 3 472.541 4.925 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1cccc(C(F)(F)F)c1 ZINC000230041413 570043902 /nfs/dbraw/zinc/04/39/02/570043902.db2.gz JBIMHYZVXXZPDS-PWRODBHTSA-N -1 3 456.395 4.896 50 0 JJAAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(Br)cc2)cc1 ZINC000230045449 570043909 /nfs/dbraw/zinc/04/39/09/570043909.db2.gz OXTBQFFIMWQXLJ-YTFSRNRJSA-N -1 3 493.357 4.899 50 0 JJAAHM COc1ccc(N2OC3=C([O-])N(c4cccc5ccccc54)C(=O)[C@H]3[C@@H]2c2ccccc2)cc1 ZINC000239331289 570050879 /nfs/dbraw/zinc/05/08/79/570050879.db2.gz KKTSAQMJSJALQX-GSDHBNRESA-N -1 3 450.494 4.900 50 0 JJAAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)c2cccs2)[C@H](c2ccc(F)c(Cl)c2)C1 ZINC000253429947 570098888 /nfs/dbraw/zinc/09/88/88/570098888.db2.gz VFTWZZDXAQMWAI-IBGZPJMESA-N -1 3 477.970 4.904 50 0 JJAAHM Cc1ccccc1Cn1nc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c(-c2ccccc2)n1 ZINC000261491748 570169854 /nfs/dbraw/zinc/16/98/54/570169854.db2.gz HAABSIWVQYSCGD-VWLOTQADSA-N -1 3 465.557 4.569 50 0 JJAAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)c2cccs2)[C@H](c2ccc(F)cc2Cl)C1 ZINC000408525707 570185859 /nfs/dbraw/zinc/18/58/59/570185859.db2.gz VRPAABSQMHNDNX-IBGZPJMESA-N -1 3 477.970 4.904 50 0 JJAAHM O=C(Nc1cccc2ccccc21)c1cc(S(=O)(=O)[N-]C[C@H]2CCCO2)c(Cl)cc1Cl ZINC000001422348 194118222 /nfs/dbraw/zinc/11/82/22/194118222.db2.gz XVFOJNPALPJLMQ-OAHLLOKOSA-N -1 3 479.385 4.856 50 0 JJAAHM COc1cc(S(=O)(=O)[N-]CCc2c(C)[nH]c3ccc(OC(F)(F)F)cc32)c(OC)cc1Cl ZINC000001424306 194118514 /nfs/dbraw/zinc/11/85/14/194118514.db2.gz RMLWVAXSCXLFQO-UHFFFAOYSA-N -1 3 492.903 4.567 50 0 JJAAHM O=C([N-]c1ncn(Cc2ccccc2)n1)c1ccc(COc2ccccc2Br)o1 ZINC000002795508 194165772 /nfs/dbraw/zinc/16/57/72/194165772.db2.gz WESVQZXGZUELBD-UHFFFAOYSA-N -1 3 453.296 4.513 50 0 JJAAHM COc1cc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc(Cl)c1[O-] ZINC000002977732 194191806 /nfs/dbraw/zinc/19/18/06/194191806.db2.gz CNHWYEACSVRIHH-MRXNPFEDSA-N -1 3 481.759 4.894 50 0 JJAAHM CCOC(=O)C(Sc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccccc1)=C(C)[O-] ZINC000003018618 194208202 /nfs/dbraw/zinc/20/82/02/194208202.db2.gz SQOBFFCVZXSYLP-QGZVFWFLSA-N -1 3 497.623 4.580 50 0 JJAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)Nc3ccc(F)c(F)c3F)c2)cc1 ZINC000003229794 194245459 /nfs/dbraw/zinc/24/54/59/194245459.db2.gz MGNXZYZSGULUGT-UHFFFAOYSA-N -1 3 464.465 4.864 50 0 JJAAHM CCOC(=O)c1[n-]c(COC(=O)CSc2ccc(Br)cc2C)c(C(=O)OCC)c1C ZINC000003252385 194252179 /nfs/dbraw/zinc/25/21/79/194252179.db2.gz IONJIGJCOKWWAI-UHFFFAOYSA-N -1 3 498.395 4.583 50 0 JJAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)Nc3ccc(OC)cc3)cc2)cc1 ZINC000003256407 194253471 /nfs/dbraw/zinc/25/34/71/194253471.db2.gz ZQDUGEXLOCBQOL-UHFFFAOYSA-N -1 3 457.577 4.704 50 0 JJAAHM CCc1ccc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]C(C)(C)C)c3)sc2c1 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/nfs/dbraw/zinc/80/53/58/194805358.db2.gz YCUUUUWXLUULKR-UHFFFAOYSA-N -1 3 496.564 4.509 50 0 JJAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(C(=O)N3CCc4sccc4C3)c2)c1 ZINC000009896674 195017084 /nfs/dbraw/zinc/01/70/84/195017084.db2.gz ZFASMGQCDQMGFB-UHFFFAOYSA-N -1 3 491.432 4.818 50 0 JJAAHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1ccc(-c2nc3ccccc3s2)o1 ZINC000009909312 195020347 /nfs/dbraw/zinc/02/03/47/195020347.db2.gz PZKQCJFTAKWDCW-UHFFFAOYSA-N -1 3 479.377 4.806 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(Oc3ncnc4sc5c(c43)CCC5)cc2)cc1 ZINC000009882929 195011262 /nfs/dbraw/zinc/01/12/62/195011262.db2.gz RSIXWHLYDYRDCO-UHFFFAOYSA-N -1 3 453.545 4.782 50 0 JJAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c2)c1 ZINC000012605702 195051239 /nfs/dbraw/zinc/05/12/39/195051239.db2.gz POFCQQHQPAPSTK-HOTGVXAUSA-N -1 3 465.413 4.676 50 0 JJAAHM COc1ccc(NS(=O)(=O)c2cc([N-]S(=O)(=O)c3c(C)c(C)cc(C)c3C)ccc2C)cc1 ZINC000012648685 195075010 /nfs/dbraw/zinc/07/50/10/195075010.db2.gz 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492.557 4.790 50 0 JJAAHM CC(=O)N1CCOc2cc(S(=O)(=O)[N-]c3cc(C(F)(F)F)ccc3Cl)c(Cl)cc21 ZINC000020509737 519603635 /nfs/dbraw/zinc/60/36/35/519603635.db2.gz NKZLWDGETMHPPM-UHFFFAOYSA-N -1 3 469.268 4.558 50 0 JJAAHM CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)[N-]Cc2ccccc2Cl)s1 ZINC000033306494 521194247 /nfs/dbraw/zinc/19/42/47/521194247.db2.gz XYROHHUPGBRFJJ-CSKARUKUSA-N -1 3 465.984 4.695 50 0 JJAAHM CCOC(=O)c1c(-c2ccccc2)nc2[nH]c(=O)[n-]c(=O)c2c1-c1c(OC)ccc2ccccc21 ZINC000006016454 521372787 /nfs/dbraw/zinc/37/27/87/521372787.db2.gz VUDRXYPNVPDGFX-UHFFFAOYSA-N -1 3 467.481 4.696 50 0 JJAAHM CCCc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)cc1 ZINC000064941442 521406418 /nfs/dbraw/zinc/40/64/18/521406418.db2.gz WVOFSZZKKQTPAZ-IBGZPJMESA-N -1 3 492.573 4.547 50 0 JJAAHM CCOC(=O)c1ccc([N-]c2nnc(CCCN3C(=O)c4cccc5cccc(c54)C3=O)s2)cc1 ZINC000027586442 521522765 /nfs/dbraw/zinc/52/27/65/521522765.db2.gz JOIWKSKPIWNGER-UHFFFAOYSA-N -1 3 486.553 4.840 50 0 JJAAHM CCCN(Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1)C[C@H](O)COCC(C)C ZINC000036206212 521693835 /nfs/dbraw/zinc/69/38/35/521693835.db2.gz CZTAXEVUPVSWSS-SFHVURJKSA-N -1 3 464.031 4.551 50 0 JJAAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2cc(F)cc(F)c2)c2c[nH]c3ccccc32)cc1 ZINC000012509537 522248560 /nfs/dbraw/zinc/24/85/60/522248560.db2.gz DZDJNRWOZCNQCF-QFIPXVFZSA-N -1 3 455.530 4.623 50 0 JJAAHM COc1cc(S(=O)(=O)[N-]c2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c(C)cc1C ZINC000017010317 522898541 /nfs/dbraw/zinc/89/85/41/522898541.db2.gz BYZPRXFPLNONHQ-UHFFFAOYSA-N -1 3 467.595 4.555 50 0 JJAAHM COc1ccc(-c2cnn3c2nc(C)cc3C)cc1S(=O)(=O)[N-]c1ccc(F)cc1Cl ZINC000033298112 523155499 /nfs/dbraw/zinc/15/54/99/523155499.db2.gz WFQVZIKPBXHDKD-UHFFFAOYSA-N -1 3 460.918 4.615 50 0 JJAAHM COc1ccc(-c2nc(CSc3nc4c(nc[n-]c4=O)n3-c3ccc(C)cc3)c(C)o2)c(OC)c1 ZINC000020394362 523212878 /nfs/dbraw/zinc/21/28/78/523212878.db2.gz JIVUBPFAMUIZOF-UHFFFAOYSA-N -1 3 489.557 4.690 50 0 JJAAHM CCc1c(C)nc2ncnn2c1Sc1ccc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000033122288 523711858 /nfs/dbraw/zinc/71/18/58/523711858.db2.gz LJVZWCBFRWPMHM-UHFFFAOYSA-N -1 3 453.593 4.564 50 0 JJAAHM COc1ccc(C)cc1NC(=O)N1CCC[C@@H]1c1nnc(C(=O)[N-]c2ccc(F)c(F)c2)s1 ZINC000064930872 523831550 /nfs/dbraw/zinc/83/15/50/523831550.db2.gz RZZXWMUILHZBDX-QGZVFWFLSA-N -1 3 473.505 4.755 50 0 JJAAHM COc1ccc(Cc2nnc([N-]C(=O)c3sc(-c4cccc(OC)c4)nc3C)s2)cc1 ZINC000044901069 524168296 /nfs/dbraw/zinc/16/82/96/524168296.db2.gz CPOPSURQRPRBJB-UHFFFAOYSA-N -1 3 452.561 4.830 50 0 JJAAHM COc1ccccc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(OCc4ccccc4)ccc32)CC1 ZINC000012324374 524560131 /nfs/dbraw/zinc/56/01/31/524560131.db2.gz JGTWZKUAVUCLNV-HHHXNRCGSA-N -1 3 471.557 4.703 50 0 JJAAHM Cc1ccc(CS(=O)(=O)[N-]c2ccc3c(c2)nc(-c2ccc(C(=O)NC(C)C)cc2)n3C)cc1 ZINC000033277064 524638904 /nfs/dbraw/zinc/63/89/04/524638904.db2.gz MMZZFIYMLIGMKP-UHFFFAOYSA-N -1 3 476.602 4.629 50 0 JJAAHM COc1ccc([C@@H]2[C@H](C(=O)[O-])c3ccccc3C(=O)N2C2CCN(Cc3ccccc3)CC2)cc1 ZINC000008648721 525275234 /nfs/dbraw/zinc/27/52/34/525275234.db2.gz IJRSMEXSLUSHAK-KAYWLYCHSA-N -1 3 470.569 4.725 50 0 JJAAHM Cc1cc(Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nc(NC2CCCCC2)n1 ZINC000035477276 525308497 /nfs/dbraw/zinc/30/84/97/525308497.db2.gz UKWTZYRPCKKGGG-UHFFFAOYSA-N -1 3 495.605 4.845 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N[C@H](C)C(=O)Nc3ccc(Br)cc3)cc2)cc1 ZINC000009245679 525608099 /nfs/dbraw/zinc/60/80/99/525608099.db2.gz YNDGLTIGWXBTJJ-MRXNPFEDSA-N -1 3 488.407 4.997 50 0 JJAAHM COc1cccc(-c2csc3[n-]c(CN(C[C@H](O)COC(C)(C)C)C4CCCCC4)nc(=O)c23)c1 ZINC000036206380 525718674 /nfs/dbraw/zinc/71/86/74/525718674.db2.gz URMUKZBIMVZATM-FQEVSTJZSA-N -1 3 499.677 4.971 50 0 JJAAHM Cc1ccc(C)c(-c2csc3[n-]c(CN(C[C@@H](O)COCC(C)C)C(C)C)nc(=O)c23)c1 ZINC000036206518 526256439 /nfs/dbraw/zinc/25/64/39/526256439.db2.gz SLUSDJXHJFBXBT-LJQANCHMSA-N -1 3 457.640 4.512 50 0 JJAAHM 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JCGJWAVDKWXFPD-UHFFFAOYSA-N -1 3 467.201 4.729 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1 ZINC000002890484 554409164 /nfs/dbraw/zinc/40/91/64/554409164.db2.gz GAUIQEJBKAKXLZ-UHFFFAOYSA-N -1 3 464.465 4.832 50 0 JJAAHM Cc1c(C(=O)[N-]c2c(F)cccc2F)sc2ncnc(N3CCN(c4ccccc4F)CC3)c12 ZINC000002931208 554411759 /nfs/dbraw/zinc/41/17/59/554411759.db2.gz QKNZRVNTZATCHG-UHFFFAOYSA-N -1 3 483.519 4.996 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)cc1 ZINC000008814334 554696703 /nfs/dbraw/zinc/69/67/03/554696703.db2.gz LOETZVQTQKDITF-UHFFFAOYSA-N -1 3 453.545 4.668 50 0 JJAAHM CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)Nc2ccccc2O3)c(C)c1 ZINC000008961231 554837667 /nfs/dbraw/zinc/83/76/67/554837667.db2.gz JKGLCVFYSYYGSX-UHFFFAOYSA-N -1 3 451.504 4.502 50 0 JJAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F)Nc1ccc(OCc2ccccc2)cc1 ZINC000009128865 554926196 /nfs/dbraw/zinc/92/61/96/554926196.db2.gz KYBWZGZFRRHXTF-UHFFFAOYSA-N -1 3 478.492 4.592 50 0 JJAAHM 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CCOC(=O)C1CCN([C@@H](c2sc3nc(CC)nn3c2[O-])c2ccc(C(C)C)cc2)CC1 ZINC000022853515 555960313 /nfs/dbraw/zinc/96/03/13/555960313.db2.gz AJPZHRLNZHAZKE-HXUWFJFHSA-N -1 3 456.612 4.547 50 0 JJAAHM O=c1nc(CN2CCN(Cc3c(F)cccc3Cl)CC2)[n-]c2scc(-c3ccccc3)c21 ZINC000022913059 555968531 /nfs/dbraw/zinc/96/85/31/555968531.db2.gz TUHPVIHLMMIVAI-UHFFFAOYSA-N -1 3 468.985 4.762 50 0 JJAAHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)cc2)c1 ZINC000012521119 555992234 /nfs/dbraw/zinc/99/22/34/555992234.db2.gz PAXZIKXXXUIJET-HSZRJFAPSA-N -1 3 481.618 4.654 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)Nc3nc4ccccc4s3)c2)cc1 ZINC000012548454 556026481 /nfs/dbraw/zinc/02/64/81/556026481.db2.gz BJNTYAKSDOWKEW-UHFFFAOYSA-N -1 3 453.545 4.666 50 0 JJAAHM Cc1ccc(-c2c3c(c4n2-c2ccccc2O[C@@H]4c2cc(Cl)ccc2[O-])n(C)c(=O)n(C)c3=O)cc1 ZINC000015858937 556027559 /nfs/dbraw/zinc/02/75/59/556027559.db2.gz JPWGMNFAQQNJPB-AREMUKBSSA-N -1 3 499.954 4.844 50 0 JJAAHM 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O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000013000926 556193825 /nfs/dbraw/zinc/19/38/25/556193825.db2.gz JBCBUZREVRNMFE-UHFFFAOYSA-N -1 3 471.941 4.734 50 0 JJAAHM C[C@@]1(CSc2ccccc2C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)NC(=O)[N-]C1=O ZINC000013006097 556197810 /nfs/dbraw/zinc/19/78/10/556197810.db2.gz DNNOFRCLJNWWEV-VWLOTQADSA-N -1 3 488.594 4.906 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)c(C)c1 ZINC000016994344 556198680 /nfs/dbraw/zinc/19/86/80/556198680.db2.gz YXYIWTVHTUPRIW-UHFFFAOYSA-N -1 3 476.645 4.616 50 0 JJAAHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(Nc3nc(C)cc(N4CCCCC4)n3)cc2)cc1C ZINC000017010358 556200161 /nfs/dbraw/zinc/20/01/61/556200161.db2.gz KWLHXUYOPIHKGT-UHFFFAOYSA-N -1 3 481.622 4.945 50 0 JJAAHM O=S(=O)([N-]c1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1ccc(Oc2ccccc2)cc1 ZINC000013009976 556201673 /nfs/dbraw/zinc/20/16/73/556201673.db2.gz NGASWMYXAYZIHW-UHFFFAOYSA-N -1 3 484.541 4.999 50 0 JJAAHM Cc1nn(-c2ccc(Nc3ccc([N-]S(=O)(=O)c4ccc(C)cc4C)cc3)nn2)c(C)c1C ZINC000013010078 556201887 /nfs/dbraw/zinc/20/18/87/556201887.db2.gz VXOBYEQOWQQJRK-UHFFFAOYSA-N -1 3 462.579 4.749 50 0 JJAAHM Cc1nn(-c2ccc(Nc3ccc([N-]S(=O)(=O)c4cc(C)ccc4C)cc3)nn2)c(C)c1C ZINC000013010087 556201904 /nfs/dbraw/zinc/20/19/04/556201904.db2.gz ZWYWQZCXWVCWLV-UHFFFAOYSA-N -1 3 462.579 4.749 50 0 JJAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1 ZINC000013010082 556201951 /nfs/dbraw/zinc/20/19/51/556201951.db2.gz KXVKQDDFWMPLKU-UHFFFAOYSA-N -1 3 478.578 4.531 50 0 JJAAHM CCSc1nnc([N-]C(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)s1 ZINC000013011059 556203285 /nfs/dbraw/zinc/20/32/85/556203285.db2.gz SIRVXSPCCNXKKD-UHFFFAOYSA-N -1 3 451.577 4.726 50 0 JJAAHM CCOC(=O)c1[n-]c(COC(=O)c2ccc(OCc3ccccc3)c(OC)c2)c(C(=O)OCC)c1C ZINC000025387958 556211190 /nfs/dbraw/zinc/21/11/90/556211190.db2.gz JTAMQFWVNPYZCJ-UHFFFAOYSA-N -1 3 495.528 4.621 50 0 JJAAHM Cc1cc(N2CCCCC2)nc(Nc2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2)n1 ZINC000017053137 556213744 /nfs/dbraw/zinc/21/37/44/556213744.db2.gz WIDXURWQKDZVHV-UHFFFAOYSA-N -1 3 451.596 4.937 50 0 JJAAHM COc1cc(OC)cc(C(=O)[N-]n2c(=O)c3ccccc3nc2-c2ccc(C(C)(C)C)cc2)c1 ZINC000027527593 556288897 /nfs/dbraw/zinc/28/88/97/556288897.db2.gz PKMQNKRZRWBGGO-UHFFFAOYSA-N -1 3 457.530 4.762 50 0 JJAAHM CCOc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000018126228 556291570 /nfs/dbraw/zinc/29/15/70/556291570.db2.gz CLFLKKAXZPKSEK-SMIHKQSGSA-N -1 3 478.932 4.804 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000018152090 556294684 /nfs/dbraw/zinc/29/46/84/556294684.db2.gz YRLAJCYNFMQPET-ZLNRFVROSA-N -1 3 493.357 4.817 50 0 JJAAHM Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018168383 556297600 /nfs/dbraw/zinc/29/76/00/556297600.db2.gz FPNWRGDFUMDEGI-BDTNDASRSA-N -1 3 463.331 4.809 50 0 JJAAHM COc1cccc([C@H]2c3c(-c4cc(Cl)c(C)cc4[O-])n[nH]c3C(=O)N2Cc2cccnc2)c1 ZINC000013110775 556311656 /nfs/dbraw/zinc/31/16/56/556311656.db2.gz HCLBEDXJIRRWMK-DEOSSOPVSA-N -1 3 460.921 4.893 50 0 JJAAHM O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000029279582 556349749 /nfs/dbraw/zinc/34/97/49/556349749.db2.gz SYYURFLLPJEXLD-UHFFFAOYSA-N -1 3 470.913 4.922 50 0 JJAAHM CCOC(=O)c1c(C)n(-c2ccccc2)c2c1c([O-])c(OC)c(Br)c2CN(C)C ZINC000019790690 556370367 /nfs/dbraw/zinc/37/03/67/556370367.db2.gz KIAVXTHWTNXRLU-UHFFFAOYSA-N -1 3 461.356 4.654 50 0 JJAAHM COc1cc(-c2nc3c(s2)CN([C@H](C(=O)[O-])c2c[nH]c4cc(F)ccc42)CC3)cc(OC)c1OC ZINC000031814672 556407079 /nfs/dbraw/zinc/40/70/79/556407079.db2.gz GKHIYOOYNAZHOA-QFIPXVFZSA-N -1 3 497.548 4.640 50 0 JJAAHM Cc1nc([N-]C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)sc1-c1nc(-c2cccs2)no1 ZINC000031814717 556407108 /nfs/dbraw/zinc/40/71/08/556407108.db2.gz YQOYVGBEWXBITQ-UHFFFAOYSA-N -1 3 493.526 4.909 50 0 JJAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CCC(c4coc5cc(F)ccc54)CC3)cc2O1 ZINC000032501650 556437432 /nfs/dbraw/zinc/43/74/32/556437432.db2.gz IFPIGLZBWYHEFX-UHFFFAOYSA-N -1 3 467.493 4.806 50 0 JJAAHM O=C(NCCc1c[nH]c2ccccc12)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000008692992 562954457 /nfs/dbraw/zinc/95/44/57/562954457.db2.gz LMBWEKSRXBXXNL-UHFFFAOYSA-N -1 3 453.951 4.595 50 0 JJAAHM Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1C ZINC000034783166 563114997 /nfs/dbraw/zinc/11/49/97/563114997.db2.gz XBDLIAMFDAPGOF-DHLKQENFSA-N -1 3 493.604 4.691 50 0 JJAAHM O=C(Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000008710301 569595606 /nfs/dbraw/zinc/59/56/06/569595606.db2.gz WRDNTIXLDDPITD-GOSISDBHSA-N -1 3 496.564 4.509 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CC[NH+](C4CCCCC4)CC3)c(C(=O)[O-])c2)c(C)c1 ZINC000064580603 569620490 /nfs/dbraw/zinc/62/04/90/569620490.db2.gz TVTPTZBLVYXSAE-UHFFFAOYSA-N -1 3 485.650 4.566 50 0 JJAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCC4CCCCC4)CC3)cc2)cc1 ZINC000033274774 569622039 /nfs/dbraw/zinc/62/20/39/569622039.db2.gz DMTCYJSWFRNLQI-UHFFFAOYSA-N -1 3 456.608 4.614 50 0 JJAAHM Cc1cc(Nc2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2)nc(N2CCCC2)n1 ZINC000064802095 569631902 /nfs/dbraw/zinc/63/19/02/569631902.db2.gz BJVAXMIYZKUZAI-UHFFFAOYSA-N -1 3 451.596 4.855 50 0 JJAAHM COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)[N-]c1ccc(C)cc1Br ZINC000064837398 569637015 /nfs/dbraw/zinc/63/70/15/569637015.db2.gz NEVIXYSDFCJESE-UHFFFAOYSA-N -1 3 451.342 4.839 50 0 JJAAHM CCCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)[N-]c3ccccc3Cl)c1)NC(=O)CCC2=O ZINC000065011147 569648351 /nfs/dbraw/zinc/64/83/51/569648351.db2.gz KKAQNJZJUBVIAO-UHFFFAOYSA-N -1 3 486.981 4.638 50 0 JJAAHM CC(C)C(=O)N1CC(C)(C)c2cc(S(=O)(=O)[N-]c3ccc(OC(F)(F)F)cc3)ccc21 ZINC000065021112 569648374 /nfs/dbraw/zinc/64/83/74/569648374.db2.gz JUHTVTXLQONBRT-UHFFFAOYSA-N -1 3 456.486 4.666 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(Oc3ccc(C(=O)NC[C@H]4CCCO4)cn3)cc2)cc1C ZINC000065063583 569656932 /nfs/dbraw/zinc/65/69/32/569656932.db2.gz MNVJYGWMFLMFFD-HSZRJFAPSA-N -1 3 495.601 4.509 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ncccc3C(=O)NC3CCCC3)cc2)cc1 ZINC000065074540 569656979 /nfs/dbraw/zinc/65/69/79/569656979.db2.gz ZIYLKHMIQMVWCI-UHFFFAOYSA-N -1 3 451.548 4.656 50 0 JJAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(Oc3nc4ccccc4n4c(C)nnc34)cc2)cc1 ZINC000065096437 569660869 /nfs/dbraw/zinc/66/08/69/569660869.db2.gz WHTZIJBSMOMPQB-UHFFFAOYSA-N -1 3 459.531 4.741 50 0 JJAAHM CCCN(Cc1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1N(C)C)C(=O)C(CC)CC ZINC000034921862 569672673 /nfs/dbraw/zinc/67/26/73/569672673.db2.gz QZTHPIKGPRSQIV-UHFFFAOYSA-N -1 3 463.619 4.867 50 0 JJAAHM CCOC(=O)c1sc2nc(-c3cc(OC)c([O-])c(OC)c3)c(NCc3ccc(OC)cc3)n2c1C ZINC000065315803 569672970 /nfs/dbraw/zinc/67/29/70/569672970.db2.gz UDSAGUCBCZJNAA-UHFFFAOYSA-N -1 3 497.573 4.891 50 0 JJAAHM COc1ccc(Oc2ccc(-c3noc([C@@H](C)[N-]S(=O)(=O)c4ccc(C)cc4)n3)cc2)cc1 ZINC000035557006 569703291 /nfs/dbraw/zinc/70/32/91/569703291.db2.gz MHBJHEDAVVSZCJ-QGZVFWFLSA-N -1 3 465.531 4.885 50 0 JJAAHM COc1cc(-c2nc3ccc(Cl)cn3c2Nc2ccc3c(c2)OCCO3)cc(OC)c1[O-] ZINC000035606371 569705407 /nfs/dbraw/zinc/70/54/07/569705407.db2.gz URCBTFOSEPKCDZ-UHFFFAOYSA-N -1 3 453.882 4.892 50 0 JJAAHM O=S(=O)([N-]c1ccc(I)cc1Cl)c1ccc(Br)cc1 ZINC000080053684 569707723 /nfs/dbraw/zinc/70/77/23/569707723.db2.gz FPVQJULZKXSFHW-UHFFFAOYSA-N -1 3 472.529 4.508 50 0 JJAAHM CCOc1cccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2cccs2)c1 ZINC000089269927 569718005 /nfs/dbraw/zinc/71/80/05/569718005.db2.gz MFVKRPFDRVYESB-OAQYLSRUSA-N -1 3 469.588 4.510 50 0 JJAAHM O=S(=O)([N-]c1ccc(Br)cc1Br)c1ccc(Br)c(F)c1 ZINC000095067892 569721676 /nfs/dbraw/zinc/72/16/76/569721676.db2.gz OFOWBDONXFMFKR-UHFFFAOYSA-N -1 3 487.970 4.914 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(N(C)C)c(CN(CC3CC3)C(=O)c3cccs3)c2)cc1 ZINC000035946140 569733361 /nfs/dbraw/zinc/73/33/61/569733361.db2.gz LDCOMXSEBLVIOU-UHFFFAOYSA-N -1 3 499.658 4.676 50 0 JJAAHM COc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@H]2CCOC(C)(C)C2)c2ccccc12 ZINC000096118239 569736038 /nfs/dbraw/zinc/73/60/38/569736038.db2.gz QITXRXKDFVUPQM-QKKBWIMNSA-N -1 3 453.564 4.655 50 0 JJAAHM COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)cc(OC)c1OC ZINC000096222513 569739660 /nfs/dbraw/zinc/73/96/60/569739660.db2.gz MYSNRFQAMGFSJE-SFHVURJKSA-N -1 3 474.465 4.632 50 0 biogenic JJAAHM CCc1nc(CN(CC(C)C)C(=O)c2ccccc2Cl)[n-]c(=O)c1Cc1cccc(OC)c1 ZINC000096317785 569740148 /nfs/dbraw/zinc/74/01/48/569740148.db2.gz OXHCKPSCFWPROD-UHFFFAOYSA-N -1 3 467.997 4.884 50 0 JJAAHM CCOc1ccc(N2C(=O)[C@]3(C)C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000036006910 569747587 /nfs/dbraw/zinc/74/75/87/569747587.db2.gz TWPIELDCTJUEGR-DPZBCOQUSA-N -1 3 458.514 4.535 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100123860 569753261 /nfs/dbraw/zinc/75/32/61/569753261.db2.gz QZXIZLNPZVLRRS-NXCFDTQHSA-N -1 3 450.494 4.900 50 0 JJAAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccc(F)cc2)cc1 ZINC000101190039 569786591 /nfs/dbraw/zinc/78/65/91/569786591.db2.gz FRWUBWTWOBDLHQ-FDFHNCONSA-N -1 3 452.869 4.539 50 0 JJAAHM COc1ccc([C@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1CN1CCCc2ccccc21 ZINC000101250701 569788096 /nfs/dbraw/zinc/78/80/96/569788096.db2.gz FEGKPGYYJWVPHL-RPLLCQBOSA-N -1 3 467.569 4.818 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000102721515 569817339 /nfs/dbraw/zinc/81/73/39/569817339.db2.gz UCAUEEWOGIPRCQ-KKUQBAQOSA-N -1 3 488.540 4.544 50 0 JJAAHM COc1cc(OC)c([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc1OC ZINC000102749281 569820707 /nfs/dbraw/zinc/82/07/07/569820707.db2.gz VVDVSRAGESRTPN-GIPWTMENSA-N -1 3 454.508 4.786 50 0 JJAAHM CC(=O)N(c1nc(COC(=O)c2ccc([O-])cc2O)cs1)c1ccc(Cl)c(Cl)c1 ZINC000040159281 569822425 /nfs/dbraw/zinc/82/24/25/569822425.db2.gz FZBIYDBJJBGHNG-UHFFFAOYSA-N -1 3 453.303 4.903 50 0 JJAAHM CC(=O)Nc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102764393 569822667 /nfs/dbraw/zinc/82/26/67/569822667.db2.gz YQRGJUQFSZDSIT-ZONZVBGPSA-N -1 3 477.520 4.849 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)c(Cl)c1 ZINC000040450454 569828524 /nfs/dbraw/zinc/82/85/24/569828524.db2.gz MNSDJJBGIXSPNK-UHFFFAOYSA-N -1 3 469.788 4.511 50 0 JJAAHM COc1ccc(-c2[n-]n(-c3ccccc3)c3c(O)n(-c4cc(Cl)cc(Cl)c4)c(=O)c2-3)cc1 ZINC000103528997 569835876 /nfs/dbraw/zinc/83/58/76/569835876.db2.gz VZDNATKYVOFSSX-RBBKRZOGSA-N -1 3 466.324 4.785 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccc(OC)cc2)cc1 ZINC000137674755 569865198 /nfs/dbraw/zinc/86/51/98/569865198.db2.gz XTRQVPHRWLJOLA-OYUWMTPXSA-N -1 3 480.520 4.908 50 0 JJAAHM Cc1ccc(C(=O)N2N[C@H](c3ccc(C)cc3)[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C([O-])=C32)cc1 ZINC000169694208 569871467 /nfs/dbraw/zinc/87/14/67/569871467.db2.gz PVFTYTQASHNRCW-YTFSRNRJSA-N -1 3 494.378 4.870 50 0 JJAAHM CC(=O)[C@@H]1C(=C([O-])c2ccccc2F)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(C)ccc3N12 ZINC000226838831 570038940 /nfs/dbraw/zinc/03/89/40/570038940.db2.gz ZKNBHWFVWAVUHP-OSSDZZHWSA-N -1 3 466.512 4.696 50 0 JJAAHM Cc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(Br)c2)c1 ZINC000229972820 570042947 /nfs/dbraw/zinc/04/29/47/570042947.db2.gz IDGHCYMBHQVNLW-BHDDXSALSA-N -1 3 463.331 4.809 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(OC)ccc2OC)cc1 ZINC000229992554 570043130 /nfs/dbraw/zinc/04/31/30/570043130.db2.gz JSTRPIUJDBQWBQ-JIMJEQGWSA-N -1 3 488.540 4.544 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1ccc(F)c(Br)c1 ZINC000230036890 570043924 /nfs/dbraw/zinc/04/39/24/570043924.db2.gz BKCRHPMTXGBVNX-PWRODBHTSA-N -1 3 485.284 4.778 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2C)c(OC)c1 ZINC000238923555 570047841 /nfs/dbraw/zinc/04/78/41/570047841.db2.gz OUCXTBPREUSLHD-SMIHKQSGSA-N -1 3 478.932 4.717 50 0 JJAAHM COc1ccc(N2OC3=C([O-])N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1 ZINC000239287499 570050122 /nfs/dbraw/zinc/05/01/22/570050122.db2.gz CWWKVNPKUFVXGT-VSKRKVRLSA-N -1 3 479.330 4.509 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000239415267 570051756 /nfs/dbraw/zinc/05/17/56/570051756.db2.gz UCAUEEWOGIPRCQ-TWJOJJKGSA-N -1 3 488.540 4.544 50 0 JJAAHM CN1OC[C@H](S(=O)(=O)[N-]CCc2ccccc2)[C@H]1c1cccc(Oc2ccc(Cl)cc2)c1 ZINC000245327497 570065319 /nfs/dbraw/zinc/06/53/19/570065319.db2.gz JRIYJOWDMWSWFB-BJKOFHAPSA-N -1 3 472.994 4.581 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2OC)cc1 ZINC000245327756 570065470 /nfs/dbraw/zinc/06/54/70/570065470.db2.gz QJBDARGNEBVBEL-UBFVSLLYSA-N -1 3 458.514 4.535 50 0 JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2C=Cc1ccccc1 ZINC000252611911 570086094 /nfs/dbraw/zinc/08/60/94/570086094.db2.gz IOHXZAQEYNFZBB-KYLLLBMDSA-N -1 3 475.342 4.841 50 0 JJAAHM Cc1ccc(Cn2nc(CN[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])c(-c3ccccc3)n2)cc1 ZINC000261492636 570170077 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ZYFRWPZYGSANBT-GFCCVEGCSA-N -1 3 459.793 4.740 50 0 JJAAHM COc1cc(/C=C/C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc(Br)c1[O-] ZINC000012752188 195106302 /nfs/dbraw/zinc/10/63/02/195106302.db2.gz STHHOHPSUYAPEJ-AATRIKPKSA-N -1 3 499.327 4.540 50 0 JJAAHM Cc1ccc(NC(=O)CCc2nc3ccccc3o2)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000012780493 195124204 /nfs/dbraw/zinc/12/42/04/195124204.db2.gz RZNWYZBEFKCSQR-UHFFFAOYSA-N -1 3 453.495 4.647 50 0 JJAAHM CS(=O)(=O)[N-]c1cc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)ccc1F ZINC000012801828 195139601 /nfs/dbraw/zinc/13/96/01/195139601.db2.gz PQWRPPLUKHMJLI-NTCAYCPXSA-N -1 3 476.533 4.702 50 0 JJAAHM O=S(=O)([N-]c1cc(-c2nnc3n2CCCCC3)c(F)cc1F)c1cccc(C(F)(F)F)c1 ZINC000012802959 195140368 /nfs/dbraw/zinc/14/03/68/195140368.db2.gz GYEULAJHQKPIMD-UHFFFAOYSA-N -1 3 472.439 4.769 50 0 JJAAHM Cc1sc2[n-]c(CN(C)CC(=O)Nc3ccc(Cl)cc3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000012854013 195156418 /nfs/dbraw/zinc/15/64/18/195156418.db2.gz WDHHZPVVIOUHOI-UHFFFAOYSA-N -1 3 466.994 4.992 50 0 JJAAHM O=C([O-])[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN(Cc2ccccc2)CC1 ZINC000020677037 195201974 /nfs/dbraw/zinc/20/19/74/195201974.db2.gz WFMHFJNZGGZUDP-MHZLTWQESA-N -1 3 455.558 4.690 50 0 JJAAHM O=C([O-])[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)N1CCN(Cc2ccccc2)CC1 ZINC000020714255 195205846 /nfs/dbraw/zinc/20/58/46/195205846.db2.gz XEQORBHSTBWRIW-HHHXNRCGSA-N -1 3 455.558 4.690 50 0 JJAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2ccc(OCCCOc3cc(C)c(Cl)c(C)c3)cc2)S1 ZINC000020895703 195239488 /nfs/dbraw/zinc/23/94/88/195239488.db2.gz ZOTKKLWQNXAUGX-JOCHJYFZSA-N -1 3 475.998 4.806 50 0 JJAAHM CCOC(=O)c1sc2[n-]c([C@@H](C)Sc3nnc4sc5ccccc5n34)nc(=O)c2c1C ZINC000021175785 195289808 /nfs/dbraw/zinc/28/98/08/195289808.db2.gz UNKWRDMAWNSUDB-SNVBAGLBSA-N -1 3 471.589 4.580 50 0 JJAAHM C[C@H](NC(=O)CN1CCC(C(=O)Nc2cc(Cl)ccc2[O-])CC1)c1cccc2ccccc21 ZINC000059404470 195399107 /nfs/dbraw/zinc/39/91/07/195399107.db2.gz IPYFGXUZPWHEAR-KRWDZBQOSA-N -1 3 465.981 4.727 50 0 JJAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(C)cc1 ZINC000102862200 130334008 /nfs/dbraw/zinc/33/40/08/130334008.db2.gz FWQFECJWKWTCSZ-BHIFYINESA-N -1 3 476.554 4.511 50 0 JJAAHM CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC[C@@H](C[NH+]4CCCC4)C3)c(C(=O)[O-])c2)cc1 ZINC000033253743 519443002 /nfs/dbraw/zinc/44/30/02/519443002.db2.gz WETLILFAFPZXNC-QFIPXVFZSA-N -1 3 499.677 4.696 50 0 JJAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2cc(Cl)ccc2OCCCOc2ccc(C)c(C)c2)S1 ZINC000020896267 519643277 /nfs/dbraw/zinc/64/32/77/519643277.db2.gz KUDABVKFPAMHRO-QFIPXVFZSA-N -1 3 475.998 4.806 50 0 JJAAHM CCCSc1ncc(Cl)c(C(=O)[N-]c2sc(C(=O)OCC)c(C)c2C(=O)OCC)n1 ZINC000009431821 520570935 /nfs/dbraw/zinc/57/09/35/520570935.db2.gz DDCVHYRIOLSVSC-UHFFFAOYSA-N -1 3 471.988 4.608 50 0 JJAAHM CCCSc1nnc2c(n1)O[C@@]1([N-]c3ccc(Br)cc3-2)C(=O)Nc2ccc(F)cc21 ZINC000002823768 520572993 /nfs/dbraw/zinc/57/29/93/520572993.db2.gz UJTNVUPCIUXELI-HXUWFJFHSA-N -1 3 488.342 4.552 50 0 biogenic JJAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(/C=C\c3onc(C)c3NC(=O)C3CC3)cc2)cc1 ZINC000033171099 521129772 /nfs/dbraw/zinc/12/97/72/521129772.db2.gz RZIOUEFYPBJZFW-UUASQNMZSA-N -1 3 467.547 4.701 50 0 JJAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(/C=C\c3onc(C)c3NC(=O)CC)cc2)cc1 ZINC000033297894 521130214 /nfs/dbraw/zinc/13/02/14/521130214.db2.gz LCBNFKBPEKQOBM-NVNXTCNLSA-N -1 3 455.536 4.701 50 0 JJAAHM CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)[N-][C@@H]2CCCc3ccccc32)s1 ZINC000033306550 521193441 /nfs/dbraw/zinc/19/34/41/521193441.db2.gz GFEDVYZJAYDMFH-XSSIKURBSA-N -1 3 471.604 4.919 50 0 JJAAHM CCCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)cc1 ZINC000064941441 521407820 /nfs/dbraw/zinc/40/78/20/521407820.db2.gz WVOFSZZKKQTPAZ-LJQANCHMSA-N -1 3 492.573 4.547 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)c3[n-]nc(-c4ccc(OC)cc4)c3[C@H]2c2cccc(O)c2)cc1 ZINC000008595667 521485490 /nfs/dbraw/zinc/48/54/90/521485490.db2.gz PMQLVWLSAHBGMC-RUZDIDTESA-N -1 3 469.497 4.717 50 0 aggregator JJAAHM CCOC(=O)c1ccc(N2C(=O)c3n[n-]c(-c4ccc(OC)cc4)c3[C@H]2c2cccc(O)c2)cc1 ZINC000008595667 521485499 /nfs/dbraw/zinc/48/54/99/521485499.db2.gz PMQLVWLSAHBGMC-RUZDIDTESA-N -1 3 469.497 4.717 50 0 aggregator JJAAHM CCOC(=O)c1ccc(NC(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)cc1 ZINC000033273149 521505412 /nfs/dbraw/zinc/50/54/12/521505412.db2.gz MIFZWDNCKYHAKM-UHFFFAOYSA-N -1 3 497.552 4.518 50 0 JJAAHM CCCN(Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1)C[C@@H](O)c1ccccc1 ZINC000036206009 521694276 /nfs/dbraw/zinc/69/42/76/521694276.db2.gz LHWHDMFZRGVDFB-HXUWFJFHSA-N -1 3 479.602 4.614 50 0 JJAAHM CC[C@@H](C)C(=O)Nc1ccc(OC)c(S(=O)(=O)[N-]c2cc(C)ccc2Br)c1 ZINC000028404049 521925297 /nfs/dbraw/zinc/92/52/97/521925297.db2.gz JXDWDKQBWUPHRF-CYBMUJFWSA-N -1 3 455.374 4.552 50 0 JJAAHM COc1cc(S(=O)(=O)[N-]c2ccccc2F)cc(C(=O)Nc2cccc(SC)c2)c1OC ZINC000022590688 522898150 /nfs/dbraw/zinc/89/81/50/522898150.db2.gz YXJGVPUDIDPJJY-UHFFFAOYSA-N -1 3 476.551 4.618 50 0 JJAAHM COc1cc([C@@H](c2sc3ncnn3c2[O-])N2CCC(Cc3ccccc3)CC2)cc(OC)c1OC ZINC000022609982 522916378 /nfs/dbraw/zinc/91/63/78/522916378.db2.gz CECHZVMRHOYZEE-QFIPXVFZSA-N -1 3 494.617 4.566 50 0 JJAAHM COc1cc([C@H](c2sc3ncnn3c2[O-])N2CCC(Cc3ccccc3)CC2)cc(OC)c1OC ZINC000022609979 522951881 /nfs/dbraw/zinc/95/18/81/522951881.db2.gz CECHZVMRHOYZEE-JOCHJYFZSA-N -1 3 494.617 4.566 50 0 JJAAHM COc1ccc(-c2csc3[n-]c(CN(C[C@H](O)COCC(C)C)C4CCCCC4)nc(=O)c23)cc1 ZINC000036206305 523173847 /nfs/dbraw/zinc/17/38/47/523173847.db2.gz UZXHUALKYXWKRU-NRFANRHFSA-N -1 3 499.677 4.828 50 0 JJAAHM COc1cccc([C@@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)c2c[nH]c3ccccc32)c1OC ZINC000022457404 524098120 /nfs/dbraw/zinc/09/81/20/524098120.db2.gz HNCUBWUJLZEGNF-LJQANCHMSA-N -1 3 472.513 4.574 50 0 JJAAHM C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4cc(Cl)ccc4Cl)o3)cc2)C1 ZINC000016047602 524102508 /nfs/dbraw/zinc/10/25/08/524102508.db2.gz OHGQGNFZRXZGDN-ZDUSSCGKSA-N -1 3 495.388 4.716 50 0 JJAAHM 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ZINC000016394032 525302812 /nfs/dbraw/zinc/30/28/12/525302812.db2.gz DSUVUJUXMOGQCL-UHFFFAOYSA-N -1 3 489.391 4.884 50 0 JJAAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1 ZINC000009490018 527056577 /nfs/dbraw/zinc/05/65/77/527056577.db2.gz BVSXZUGORKRIOG-UHFFFAOYSA-N -1 3 480.764 4.800 50 0 JJAAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1 ZINC000009490018 527056580 /nfs/dbraw/zinc/05/65/80/527056580.db2.gz BVSXZUGORKRIOG-UHFFFAOYSA-N -1 3 480.764 4.800 50 0 JJAAHM O=C(CSc1nnc(-c2ccccc2[O-])n1Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2 ZINC000016286201 527079372 /nfs/dbraw/zinc/07/93/72/527079372.db2.gz WGDQTLPUNHQPPG-UHFFFAOYSA-N -1 3 474.630 4.876 50 0 JJAAHM O=C1S/C(=C/c2ccc([O-])c(I)c2)C(=O)N1c1ccc(Cl)cc1 ZINC000033293800 527102219 /nfs/dbraw/zinc/10/22/19/527102219.db2.gz WEFXOFKUNAYFHI-RIYZIHGNSA-N -1 3 457.676 4.891 50 0 JJAAHM O=C([N-]c1ccc(F)cc1F)c1nnc(C2CCN(C(=O)c3ccccc3Cl)CC2)s1 ZINC000033273001 527212132 /nfs/dbraw/zinc/21/21/32/527212132.db2.gz 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CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)c2cccs2)[C@@H](c2ccccc2Cl)C1 ZINC000010233927 555658894 /nfs/dbraw/zinc/65/88/94/555658894.db2.gz OMIQEOVQCQLPQH-LJQANCHMSA-N -1 3 459.980 4.765 50 0 JJAAHM CCOc1cc(/C=C2\Sc3nnc(C(F)(F)Cl)n3N=C2C)cc(Br)c1[O-] ZINC000013958245 555661740 /nfs/dbraw/zinc/66/17/40/555661740.db2.gz ZKFFFLRRIIDAJX-WDZFZDKYSA-N -1 3 465.707 4.804 50 0 JJAAHM CCc1ccccc1NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000020154366 555673874 /nfs/dbraw/zinc/67/38/74/555673874.db2.gz SXOFQLZKWYCPQN-GOSISDBHSA-N -1 3 493.448 4.601 50 0 JJAAHM CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)[N-]c2nnc(-c3ccco3)s2)c1 ZINC000014166136 555719074 /nfs/dbraw/zinc/71/90/74/555719074.db2.gz VNQRROLALFAPDJ-UHFFFAOYSA-N -1 3 488.978 4.919 50 0 JJAAHM Cc1sc2[n-]c(COC(=O)c3cn(-c4ccccc4)nc3-c3cccs3)nc(=O)c2c1C ZINC000014167743 555720139 /nfs/dbraw/zinc/72/01/39/555720139.db2.gz GSDYXNQAPOLQBW-UHFFFAOYSA-N -1 3 462.556 4.873 50 0 JJAAHM COc1cccc(CNC(=O)[C@@H](C)SCc2nc(=O)c3c(-c4ccccc4)csc3[n-]2)c1 ZINC000014241675 555742919 /nfs/dbraw/zinc/74/29/19/555742919.db2.gz UOHIDFUTRRKUBM-OAHLLOKOSA-N -1 3 465.600 4.598 50 0 JJAAHM C[C@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000014247122 555750548 /nfs/dbraw/zinc/75/05/48/555750548.db2.gz ZRVOHUZGVMRNJL-ZDUSSCGKSA-N -1 3 465.556 4.641 50 0 JJAAHM O=c1nc(CSc2nncn2CCc2cccs2)[n-]c2scc(-c3ccccc3)c21 ZINC000011106006 555759786 /nfs/dbraw/zinc/75/97/86/555759786.db2.gz CNBQAWAZYREHNJ-UHFFFAOYSA-N -1 3 451.602 4.840 50 0 JJAAHM Cc1cccc(NC(=O)c2cc3ccccc3o/c2=N\[N-]S(=O)(=O)c2ccc(F)c(Cl)c2)c1 ZINC000020323517 555771550 /nfs/dbraw/zinc/77/15/50/555771550.db2.gz FJJSWRWSDSBYLN-VYIQYICTSA-N -1 3 485.924 4.580 50 0 JJAAHM Cc1c([O-])ccc2c(C)c(CC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)oc12 ZINC000020572733 555824219 /nfs/dbraw/zinc/82/42/19/555824219.db2.gz XYZWNASACULNCI-UHFFFAOYSA-N -1 3 482.580 4.592 50 0 JJAAHM Cc1oc(-c2ccccc2[N-]S(C)(=O)=O)nc1CN(C)Cc1ccc(CN2CCCCC2)s1 ZINC000011790100 555825602 /nfs/dbraw/zinc/82/56/02/555825602.db2.gz XHRZGVWIOFTPIC-UHFFFAOYSA-N -1 3 488.679 4.701 50 0 JJAAHM C[C@@H]1CN(CCOc2ccc(-c3n[nH]cc3-c3ccc(Br)cc3)c([O-])c2)C[C@@H](C)O1 ZINC000020589360 555837510 /nfs/dbraw/zinc/83/75/10/555837510.db2.gz RYOAGJPHIMOKPB-HZPDHXFCSA-N -1 3 472.383 4.700 50 0 JJAAHM COc1ccccc1CNC(=O)[C@H](C)SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000015491257 555911149 /nfs/dbraw/zinc/91/11/49/555911149.db2.gz CNGLJMBETDEEPV-HNNXBMFYSA-N -1 3 465.600 4.598 50 0 JJAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](CC)Oc3ccc(C)cc3)cc2)cc1 ZINC000012137436 555914802 /nfs/dbraw/zinc/91/48/02/555914802.db2.gz HSBLJNPQPQRJBV-DEOSSOPVSA-N -1 3 468.575 4.991 50 0 JJAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)OC[C@H]3CCCO3)c2)c1 ZINC000012521459 555993098 /nfs/dbraw/zinc/99/30/98/555993098.db2.gz FDVBHRJHVNYTJH-CYBMUJFWSA-N -1 3 488.787 4.548 50 0 JJAAHM C[C@@H](Sc1nnc([N-]c2ccccc2F)s1)C(=O)N1c2ccccc2NC(=O)C1(C)C ZINC000015812592 556009390 /nfs/dbraw/zinc/00/93/90/556009390.db2.gz BTPWXAFSZCAUNQ-GFCCVEGCSA-N -1 3 457.556 4.665 50 0 JJAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cc(Cl)ccc2OCCCOc2cc(C)ccc2C)S1 ZINC000015832990 556018422 /nfs/dbraw/zinc/01/84/22/556018422.db2.gz UWOWEJOQJNDRMC-JOCHJYFZSA-N -1 3 475.998 4.806 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(OCc4cscn4)cc3)cc2)cc1 ZINC000012548505 556026956 /nfs/dbraw/zinc/02/69/56/556026956.db2.gz ZOZUDKHUILJPHL-UHFFFAOYSA-N -1 3 495.582 4.784 50 0 JJAAHM COc1ccc(CN2CCN(Cc3nc(=O)c4c(-c5ccc(Cl)cc5)csc4[n-]3)CC2)cc1 ZINC000023303660 556039464 /nfs/dbraw/zinc/03/94/64/556039464.db2.gz JQJLRFNFGBFVTR-UHFFFAOYSA-N -1 3 481.021 4.631 50 0 JJAAHM O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000012558160 556047160 /nfs/dbraw/zinc/04/71/60/556047160.db2.gz IIUWNCOULFRGCG-UHFFFAOYSA-N -1 3 451.935 4.619 50 0 JJAAHM CN(C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)c1)C1CCN(C)CC1 ZINC000023408301 556051811 /nfs/dbraw/zinc/05/18/11/556051811.db2.gz BAWFKDVBHIDYLL-UHFFFAOYSA-N -1 3 490.840 4.614 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCc4sccc4[C@@H]3C)ccc2C)cc1 ZINC000012560888 556053267 /nfs/dbraw/zinc/05/32/67/556053267.db2.gz CDTZXQTYNBQUNF-INIZCTEOSA-N -1 3 456.589 4.625 50 0 JJAAHM CC(=O)c1ccc(N2CCN([C@H](C)c3nc(=O)c4c(-c5cccs5)csc4[n-]3)CC2)c(F)c1 ZINC000012561228 556054509 /nfs/dbraw/zinc/05/45/09/556054509.db2.gz RTHWMBOBNDMLRJ-CQSZACIVSA-N -1 3 482.606 4.938 50 0 JJAAHM COc1ccc(NC(=O)CC(C)C)cc1S(=O)(=O)[N-]c1cc(C)ccc1Br ZINC000015901338 556062419 /nfs/dbraw/zinc/06/24/19/556062419.db2.gz CCWHGSDVHPWUHX-UHFFFAOYSA-N -1 3 455.374 4.552 50 0 JJAAHM CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc(C)c3[O-])nc2c1 ZINC000016162175 556127686 /nfs/dbraw/zinc/12/76/86/556127686.db2.gz PHWNHRXJHUXYJN-UHFFFAOYSA-N -1 3 489.553 4.969 50 0 JJAAHM COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]Cc1cccc(C(F)(F)F)c1 ZINC000024264716 556128280 /nfs/dbraw/zinc/12/82/80/556128280.db2.gz SUNHZLKQZWXPIB-UHFFFAOYSA-N -1 3 458.683 4.608 50 0 JJAAHM CN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[n-]1 ZINC000012926214 556144553 /nfs/dbraw/zinc/14/45/53/556144553.db2.gz VLKXQHDWSNLONE-UHFFFAOYSA-N -1 3 490.482 4.880 50 0 JJAAHM COc1ccc(-c2c[nH]nc2-c2ccc(OCCN3CCN(c4ccccc4)CC3)cc2[O-])cc1 ZINC000024986261 556169662 /nfs/dbraw/zinc/16/96/62/556169662.db2.gz STHOJKCHRFWCQF-UHFFFAOYSA-N -1 3 470.573 4.659 50 0 JJAAHM COc1ccc(CN2CCN(Cc3nc(=O)c4c(-c5ccccc5Cl)csc4[n-]3)CC2)cc1F ZINC000025060972 556177408 /nfs/dbraw/zinc/17/74/08/556177408.db2.gz WFQSNIRTCZBXIX-UHFFFAOYSA-N -1 3 499.011 4.771 50 0 JJAAHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(-c3ccc(N4CCCCC4)nn3)cc2)cc1C ZINC000017010373 556200145 /nfs/dbraw/zinc/20/01/45/556200145.db2.gz WXZVINUDUKHFRB-UHFFFAOYSA-N -1 3 452.580 4.560 50 0 JJAAHM Cc1cc(C)n(-c2ccc(Nc3ccc([N-]S(=O)(=O)c4ccc(Br)cc4)cc3)nn2)n1 ZINC000013010161 556202365 /nfs/dbraw/zinc/20/23/65/556202365.db2.gz MMYASTUAWBCWNS-UHFFFAOYSA-N -1 3 499.394 4.586 50 0 JJAAHM Cc1ccc(S(=O)(=O)N2CCCc3cc([N-]S(=O)(=O)c4cc(C)c(C)cc4C)ccc32)cc1 ZINC000017050751 556211734 /nfs/dbraw/zinc/21/17/34/556211734.db2.gz DIQQGNOOLRKFIR-UHFFFAOYSA-N -1 3 484.643 4.863 50 0 JJAAHM CS(=O)(=O)[N-]c1cc(NC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)ccc1F ZINC000026295263 556251830 /nfs/dbraw/zinc/25/18/30/556251830.db2.gz ZJJCRCKVTVTYCG-UHFFFAOYSA-N -1 3 468.432 4.607 50 0 JJAAHM COc1ccc(OC)c([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)c1 ZINC000017780426 556266623 /nfs/dbraw/zinc/26/66/23/556266623.db2.gz PIXHGMNZUYLXTO-PFBJBMPXSA-N -1 3 480.520 4.908 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCC[C@H](C(=O)Nc4ccccc4)C3)c2)cc1 ZINC000017824099 556267739 /nfs/dbraw/zinc/26/77/39/556267739.db2.gz QTOIJLQMZKTQGZ-NRFANRHFSA-N -1 3 491.613 4.595 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000017994954 556275121 /nfs/dbraw/zinc/27/51/21/556275121.db2.gz BVVWUAPNOGNLQI-ZLNRFVROSA-N -1 3 493.357 4.817 50 0 JJAAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1cccc2ccccc21)Nc1ccc(Cl)cc1 ZINC000018086970 556285935 /nfs/dbraw/zinc/28/59/35/556285935.db2.gz PWIJHKKXJVTRIG-UHFFFAOYSA-N -1 3 461.934 4.646 50 0 JJAAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1cccc2ccccc21)Nc1ccc(Cl)cc1 ZINC000018086970 556285937 /nfs/dbraw/zinc/28/59/37/556285937.db2.gz PWIJHKKXJVTRIG-UHFFFAOYSA-N -1 3 461.934 4.646 50 0 JJAAHM Cn1c2ccccc2c2c(c1=O)[C@H](c1ccc(OCc3ccccc3)cc1)c1c(=O)[nH][n-]c1N2 ZINC000018200368 556307909 /nfs/dbraw/zinc/30/79/09/556307909.db2.gz VVRIXYDFPHVHER-NRFANRHFSA-N -1 3 450.498 4.783 50 0 JJAAHM Cn1c2ccccc2c2c(c1=O)[C@H](c1ccc(OCc3ccccc3)cc1)c1c(=O)[n-][nH]c1N2 ZINC000018200368 556307914 /nfs/dbraw/zinc/30/79/14/556307914.db2.gz VVRIXYDFPHVHER-NRFANRHFSA-N -1 3 450.498 4.783 50 0 JJAAHM COc1cccc([C@@H]2c3c(-c4cc(Cl)c(C)cc4[O-])n[nH]c3C(=O)N2Cc2cccnc2)c1 ZINC000013110776 556311671 /nfs/dbraw/zinc/31/16/71/556311671.db2.gz HCLBEDXJIRRWMK-XMMPIXPASA-N -1 3 460.921 4.893 50 0 JJAAHM O=C(CSc1n[n-]c([C@H]2CCCO2)n1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000032883936 556522382 /nfs/dbraw/zinc/52/23/82/556522382.db2.gz QKDIVEOBXGQLKW-QGZVFWFLSA-N -1 3 491.495 4.658 50 0 JJAAHM CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000008606576 562946854 /nfs/dbraw/zinc/94/68/54/562946854.db2.gz BWUJNJGCMMPLQF-FQEVSTJZSA-N -1 3 472.339 4.604 50 0 aggregator JJAAHM O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1 ZINC000033024203 563110436 /nfs/dbraw/zinc/11/04/36/563110436.db2.gz DMDCVLRTPMANDI-QFIPXVFZSA-N -1 3 488.009 4.691 50 0 JJAAHM COc1ccc(Br)cc1CN(C)Cc1nc(=O)c2c(-c3ccco3)csc2[n-]1 ZINC000008718615 569597038 /nfs/dbraw/zinc/59/70/38/569597038.db2.gz RAYBCMWTMDOIOS-UHFFFAOYSA-N -1 3 460.353 4.648 50 0 JJAAHM O=c1nc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)[n-]c2scc(-c3ccc(F)cc3)c21 ZINC000057369570 569599496 /nfs/dbraw/zinc/59/94/96/569599496.db2.gz AYQQUTDAUSMDBI-LJQANCHMSA-N -1 3 463.534 4.899 50 0 JJAAHM O=C(Nc1nnc(Cc2ccccc2)s1)c1cc(=O)c(OCc2ccc(Cl)cc2)c[n-]1 ZINC000061719236 569609057 /nfs/dbraw/zinc/60/90/57/569609057.db2.gz HUZBQSSLSFJIJJ-UHFFFAOYSA-N -1 3 452.923 4.714 50 0 JJAAHM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH+](C4CCCCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000064580610 569620582 /nfs/dbraw/zinc/62/05/82/569620582.db2.gz IOAQCLSHNVUPIT-UHFFFAOYSA-N -1 3 485.650 4.764 50 0 JJAAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000033561636 569627974 /nfs/dbraw/zinc/62/79/74/569627974.db2.gz OIFKGDHJQLVRJA-OXIOMPILSA-N -1 3 471.509 4.982 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(C)nc(N4CCCCC4)n3)cc2)c(C)c1C ZINC000064802146 569631804 /nfs/dbraw/zinc/63/18/04/569631804.db2.gz HRMFQHLUSSETML-UHFFFAOYSA-N -1 3 481.622 4.945 50 0 JJAAHM CC(=O)[C@@H]1C(=C([O-])c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N21 ZINC000033768100 569634089 /nfs/dbraw/zinc/63/40/89/569634089.db2.gz ZKNBHWFVWAVUHP-GSTLAZBSSA-N -1 3 466.512 4.696 50 0 JJAAHM O=S(=O)([N-]CCn1c2ccccc2nc1-c1ccc(F)cc1)c1ccc(Br)s1 ZINC000064888066 569641792 /nfs/dbraw/zinc/64/17/92/569641792.db2.gz LAVCPMWTBNTEDL-UHFFFAOYSA-N -1 3 480.384 4.645 50 0 JJAAHM O=S(=O)([N-]CCn1c2ccccc2nc1-c1ccccc1)c1ccc(Br)s1 ZINC000064888204 569641965 /nfs/dbraw/zinc/64/19/65/569641965.db2.gz XEVKTOSBAJGFIR-UHFFFAOYSA-N -1 3 462.394 4.506 50 0 JJAAHM CCCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)nc1 ZINC000065063384 569656425 /nfs/dbraw/zinc/65/64/25/569656425.db2.gz BQCCAEMVLKYGES-UHFFFAOYSA-N -1 3 496.589 4.553 50 0 JJAAHM CC[C@@H](C)NC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000065074618 569657285 /nfs/dbraw/zinc/65/72/85/569657285.db2.gz NTJYYQDLBOFRDK-GOSISDBHSA-N -1 3 453.564 4.820 50 0 JJAAHM CN1OC[C@@H](S(=O)(=O)[N-]CCc2ccccc2)[C@H]1c1cccc(Oc2ccc(Cl)cc2)c1 ZINC000034760695 569657662 /nfs/dbraw/zinc/65/76/62/569657662.db2.gz JRIYJOWDMWSWFB-DNQXCXABSA-N -1 3 472.994 4.581 50 0 JJAAHM COC(=O)c1ccccc1Nc1c(-c2cc(OC)c([O-])c(OC)c2)nc2ccc(Cl)cn21 ZINC000035606368 569705436 /nfs/dbraw/zinc/70/54/36/569705436.db2.gz OAIFNANWCFHABO-UHFFFAOYSA-N -1 3 453.882 4.908 50 0 JJAAHM Cc1noc(C)c1-n1nc(-c2ccc(C)c(S(=O)(=O)[N-]c3c(C)cc(C)cc3C)c2)ccc1=O ZINC000085652034 569713907 /nfs/dbraw/zinc/71/39/07/569713907.db2.gz BZZAQIWJFWZSIU-UHFFFAOYSA-N -1 3 478.574 4.539 50 0 JJAAHM O=C(Nc1ccc(N2CCCCC2)cc1)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000089814399 569720003 /nfs/dbraw/zinc/72/00/03/569720003.db2.gz UNASJERUQUZSGO-UHFFFAOYSA-N -1 3 453.539 4.869 50 0 JJAAHM Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000095346125 569722220 /nfs/dbraw/zinc/72/22/20/569722220.db2.gz ZBBNWERRMZMRTL-BDTNDASRSA-N -1 3 463.331 4.809 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(N(C)C)c(CN(C(C)=O)[C@H](C)c3ccccc3)c2)cc1 ZINC000035944128 569731752 /nfs/dbraw/zinc/73/17/52/569731752.db2.gz OEVGOURZYBHESU-LJQANCHMSA-N -1 3 481.618 4.672 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(N(C)C)c(CN(CC3CC3)C(=O)CC(C)(C)C)c2)cc1 ZINC000035946421 569733573 /nfs/dbraw/zinc/73/35/73/569733573.db2.gz DFZGVIOBYIBBHC-UHFFFAOYSA-N -1 3 487.666 4.737 50 0 JJAAHM O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(ccc3c(=O)c(-c4ccc([O-])cc4)coc32)O1 ZINC000096222067 569739267 /nfs/dbraw/zinc/73/92/67/569739267.db2.gz XWFKIYVRUNXZDK-SFHVURJKSA-N -1 3 452.418 4.713 50 0 biogenic JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2C=Cc1ccccc1 ZINC000100628139 569765831 /nfs/dbraw/zinc/76/58/31/569765831.db2.gz IOHXZAQEYNFZBB-YWLPRGCOSA-N -1 3 475.342 4.841 50 0 JJAAHM COC(=O)[C@@]([O-])(c1ccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)C(F)(F)F ZINC000036358436 569772119 /nfs/dbraw/zinc/77/21/19/569772119.db2.gz ZOBHVQRLWBVMQM-INIZCTEOSA-N -1 3 470.753 4.926 50 0 JJAAHM Cc1ccc(-n2c(O)c3n(-c4ccccc4)[n-]c(-c4ccc(Br)cc4)c-3c2=O)cc1 ZINC000100852850 569772374 /nfs/dbraw/zinc/77/23/74/569772374.db2.gz PGJBXFFDRAHYEC-IRLDBZIGSA-N -1 3 460.331 4.540 50 0 JJAAHM COc1ccc(-c2c[nH]nc2-c2ccc(OCCN3CCN(c4ccccc4F)CC3)cc2[O-])cc1 ZINC000039354032 569809339 /nfs/dbraw/zinc/80/93/39/569809339.db2.gz RTOFOIVWSURNSS-UHFFFAOYSA-N -1 3 488.563 4.798 50 0 JJAAHM CCc1cc2c(CSc3nnc(CN4CCCC4)n3Cc3ccccc3)cc(=O)oc2cc1[O-] ZINC000039573227 569810970 /nfs/dbraw/zinc/81/09/70/569810970.db2.gz GTFIZGLTQHCFKF-UHFFFAOYSA-N -1 3 476.602 4.589 50 0 JJAAHM COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102723639 569817610 /nfs/dbraw/zinc/81/76/10/569817610.db2.gz LAPBPRQUNKXYNB-YPAWHYETSA-N -1 3 497.334 4.831 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1cccc(C(F)(F)F)c1)ON(c1ccccc1)[C@@H]2c1ccc(F)cc1 ZINC000102726845 569817817 /nfs/dbraw/zinc/81/78/17/569817817.db2.gz OJZQFGFBAHCNDF-PWRODBHTSA-N -1 3 456.395 4.896 50 0 JJAAHM COc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C([O-])=C2ON1c1ccccc1 ZINC000102730501 569818141 /nfs/dbraw/zinc/81/81/41/569818141.db2.gz YWWIZTJUVAVILE-YPAWHYETSA-N -1 3 479.330 4.509 50 0 JJAAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)c(OC)cc3OC)C2)cc1 ZINC000102740135 569819110 /nfs/dbraw/zinc/81/91/10/569819110.db2.gz KTHCPRNDGWQVHW-PSLXWICFSA-N -1 3 478.505 4.733 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(O)c(OCC)c2)cc1 ZINC000102740740 569819123 /nfs/dbraw/zinc/81/91/23/569819123.db2.gz FRXKTFLXEFCHHX-UODIDJSMSA-N -1 3 488.540 4.631 50 0 JJAAHM COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000102745461 569819803 /nfs/dbraw/zinc/81/98/03/569819803.db2.gz BHDBMIZMDLRZTN-FDFHNCONSA-N -1 3 497.334 4.831 50 0 JJAAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc(OC)c(OC)c3OC)C2)cc1 ZINC000102752774 569820975 /nfs/dbraw/zinc/82/09/75/569820975.db2.gz WIZFNCSTNOEAJG-QKKBWIMNSA-N -1 3 478.505 4.733 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000102764038 569822705 /nfs/dbraw/zinc/82/27/05/569822705.db2.gz QIFYGGOSVKHCEK-YPAWHYETSA-N -1 3 497.320 4.648 50 0 JJAAHM COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2c(F)cccc2Cl)c1 ZINC000102767735 569823239 /nfs/dbraw/zinc/82/32/39/569823239.db2.gz GTHLNEAZSXTCLN-BHIFYINESA-N -1 3 452.869 4.539 50 0 JJAAHM COc1ccc(-c2[n-]n(-c3ccccc3)c3c(O)n(-c4cc(Cl)cc(Cl)c4)c(=O)c2-3)cc1 ZINC000103528993 569835881 /nfs/dbraw/zinc/83/58/81/569835881.db2.gz VZDNATKYVOFSSX-IFMALSPDSA-N -1 3 466.324 4.785 50 0 JJAAHM COc1ccc(-c2[n-]n(-c3ccccc3)c3c(O)n(-c4cc(Cl)cc(Cl)c4)c(=O)c2-3)cc1 ZINC000103529001 569835887 /nfs/dbraw/zinc/83/58/87/569835887.db2.gz VZDNATKYVOFSSX-UNMCSNQZSA-N -1 3 466.324 4.785 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1F)ON(c1ccccc1)[C@H]2c1ccc(F)c(Br)c1 ZINC000136455080 569864628 /nfs/dbraw/zinc/86/46/28/569864628.db2.gz IQVSGJGTBVUQAH-PCCBWWKXSA-N -1 3 485.284 4.778 50 0 JJAAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(Br)cc2)cc1 ZINC000138961462 569866787 /nfs/dbraw/zinc/86/67/87/569866787.db2.gz KVVBYYXTADNERO-FDFHNCONSA-N -1 3 479.330 4.509 50 0 JJAAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000143603806 569867651 /nfs/dbraw/zinc/86/76/51/569867651.db2.gz BLTQNZDLBFLECQ-BHDDXSALSA-N -1 3 468.431 4.765 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2cccs2)cc1 ZINC000229841010 570041445 /nfs/dbraw/zinc/04/14/45/570041445.db2.gz PKKVEPJHYSGKOU-PWRODBHTSA-N -1 3 482.945 4.629 50 0 JJAAHM COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000230012229 570043582 /nfs/dbraw/zinc/04/35/82/570043582.db2.gz BHDBMIZMDLRZTN-BHDDXSALSA-N -1 3 497.334 4.831 50 0 JJAAHM COc1ccc(N2OC3=C([O-])N(c4ccc(Br)cc4)C(=O)[C@H]3[C@@H]2c2ccccc2)cc1 ZINC000239287498 570050139 /nfs/dbraw/zinc/05/01/39/570050139.db2.gz CWWKVNPKUFVXGT-FKBYEOEOSA-N -1 3 479.330 4.509 50 0 JJAAHM COc1ccc(N2OC3=C([O-])N(c4cccc5ccccc54)C(=O)[C@H]3[C@H]2c2ccccc2)cc1 ZINC000239331290 570050872 /nfs/dbraw/zinc/05/08/72/570050872.db2.gz KKTSAQMJSJALQX-NXCFDTQHSA-N -1 3 450.494 4.900 50 0 JJAAHM COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc(Br)c2)[C@@H]3c2ccc(C)cc2)c1 ZINC000248117363 570074320 /nfs/dbraw/zinc/07/43/20/570074320.db2.gz VSXXGGUJNSHFKH-DNVJHFABSA-N -1 3 493.357 4.817 50 0 JJAAHM O=c1c(=Cc2cc(Cl)ccc2[O-])sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000252675894 570093445 /nfs/dbraw/zinc/09/34/45/570093445.db2.gz VJNUBIOTQHLVMY-RUZDIDTESA-N -1 3 470.981 4.678 50 0 JJAAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)c2cccs2)[C@@H](c2ccc(F)c(Cl)c2)C1 ZINC000253429964 570098913 /nfs/dbraw/zinc/09/89/13/570098913.db2.gz VFTWZZDXAQMWAI-LJQANCHMSA-N -1 3 477.970 4.904 50 0 JJAAHM O=C([O-])[C@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCN(Cc2ccccc2)C1 ZINC000306166154 570178819 /nfs/dbraw/zinc/17/88/19/570178819.db2.gz MDPNGLOJMWFMPE-NDEPHWFRSA-N -1 3 456.542 4.645 50 0 JJAAHM CCOC(=O)c1c(C)c(C(=O)N(CC)CC)sc1[N-]C(=O)c1cc(F)c(F)cc1Cl ZINC000000672133 193888523 /nfs/dbraw/zinc/88/85/23/193888523.db2.gz QJPXRZLDCAENPR-UHFFFAOYSA-N -1 3 458.914 4.899 50 0 JJAAHM Cc1nc(NC(=S)[N-]C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1Br ZINC000001116030 194029874 /nfs/dbraw/zinc/02/98/74/194029874.db2.gz MLGHHGJQSKZODC-VIFPVBQESA-N -1 3 463.184 4.740 50 0 JJAAHM O=C(Nc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl ZINC000001430088 194119808 /nfs/dbraw/zinc/11/98/08/194119808.db2.gz ILHZJOMEJODGNP-UHFFFAOYSA-N -1 3 453.269 4.705 50 0 JJAAHM O=C(NC(=O)N(C(=O)[N-]C1=N[C@@H]2CCCC[C@H]2N1)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 ZINC000002196919 194158058 /nfs/dbraw/zinc/15/80/58/194158058.db2.gz ZMONPZVFOZEZDR-QZTJIDSGSA-N -1 3 489.363 4.722 50 0 JJAAHM COc1ccc(CCNC(=O)Cc2ccc(Nc3[n-]c(=S)nc4ccccc43)cc2)cc1OC ZINC000002949171 194177214 /nfs/dbraw/zinc/17/72/14/194177214.db2.gz AMETVAUHLQUOTO-UHFFFAOYSA-N -1 3 474.586 4.955 50 0 JJAAHM COc1cc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc(Cl)c1[O-] ZINC000002977731 194191957 /nfs/dbraw/zinc/19/19/57/194191957.db2.gz CNHWYEACSVRIHH-INIZCTEOSA-N -1 3 481.759 4.894 50 0 JJAAHM C[C@@H]1CCCC[C@@H]1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1F ZINC000003022555 194209558 /nfs/dbraw/zinc/20/95/58/194209558.db2.gz RDWZCTRROQQNKZ-ACJLOTCBSA-N -1 3 469.376 4.698 50 0 JJAAHM CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-]Cc3ccccc3Cl)c2)cc1 ZINC000003022547 194209589 /nfs/dbraw/zinc/20/95/89/194209589.db2.gz NFNAMHKJOOKGDB-UHFFFAOYSA-N -1 3 462.930 4.609 50 0 JJAAHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1)c1c(Cl)nc2sccn21 ZINC000003241428 194248503 /nfs/dbraw/zinc/24/85/03/194248503.db2.gz QYBVIRMRFJWWNA-UHFFFAOYSA-N -1 3 467.359 4.756 50 0 JJAAHM Cc1ccc(NC(=O)Cc2nc(CSc3n[n-]c(COc4ccc(C)cc4)n3)cs2)cc1 ZINC000003451351 194329245 /nfs/dbraw/zinc/32/92/45/194329245.db2.gz JWAVGJFNRSNGQU-UHFFFAOYSA-N -1 3 465.604 4.931 50 0 JJAAHM COc1cccc(CN(C)Cc2nc(=O)c3c(-c4ccc(Cl)cc4)csc3[n-]2)c1OC ZINC000003571639 194338169 /nfs/dbraw/zinc/33/81/69/194338169.db2.gz NMTCSAICJMFIAL-UHFFFAOYSA-N -1 3 455.967 4.954 50 0 JJAAHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)CN2c3cccc4cccc(c34)C2=O)cc1 ZINC000003644906 194348230 /nfs/dbraw/zinc/34/82/30/194348230.db2.gz NWEFPSOSRFSJHF-UHFFFAOYSA-N -1 3 485.565 4.856 50 0 JJAAHM O=C(CSc1nnc(-c2cc(Br)ccc2[O-])n1-c1ccccc1)NCc1ccccc1 ZINC000009235647 194621912 /nfs/dbraw/zinc/62/19/12/194621912.db2.gz JBOSXDLYVSUPPY-UHFFFAOYSA-N -1 3 495.402 4.811 50 0 JJAAHM Cc1ccc(-c2csc3[n-]c(Cn4cc(C(F)(F)F)cc(Cl)c4=O)nc(=O)c23)s1 ZINC000009885136 195014393 /nfs/dbraw/zinc/01/43/93/195014393.db2.gz CQBLGQOCKFYZID-UHFFFAOYSA-N -1 3 457.886 4.904 50 0 JJAAHM CCCCc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)Nc3ccc(C(=O)NC)cc3)c2)cc1 ZINC000012604543 195049599 /nfs/dbraw/zinc/04/95/99/195049599.db2.gz IWOQNTZREKLHNI-UHFFFAOYSA-N -1 3 479.602 4.750 50 0 JJAAHM COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)c1 ZINC000012617744 195055746 /nfs/dbraw/zinc/05/57/46/195055746.db2.gz YETIRTZDOKRMIC-QHCPKHFHSA-N -1 3 484.549 4.621 50 0 JJAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(C(=O)N3CCCC[C@@H]3C)c2)c1 ZINC000012630260 195062243 /nfs/dbraw/zinc/06/22/43/195062243.db2.gz DZNRRUJBGUQMLP-HNNXBMFYSA-N -1 3 451.386 4.573 50 0 JJAAHM Cc1cc(N2CCN([C@@H](C)c3nc(=O)c4c(-c5cccs5)csc4[n-]3)CC2)nc(C(C)C)n1 ZINC000012777437 195122028 /nfs/dbraw/zinc/12/20/28/195122028.db2.gz UDXMBHLATLPBPT-INIZCTEOSA-N -1 3 480.663 4.818 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)Nc3ccc4oc(C)nc4c3)c2)cc1 ZINC000012781755 195124772 /nfs/dbraw/zinc/12/47/72/195124772.db2.gz RLMSXUAECJHHJA-UHFFFAOYSA-N -1 3 451.504 4.506 50 0 JJAAHM CCOC(=O)c1sc(SCc2nc3ccccc3c(-c3ccccc3)c2C(=O)OCC)nc1[O-] ZINC000012785801 195127764 /nfs/dbraw/zinc/12/77/64/195127764.db2.gz WPKGRBNWHNLDFO-NRFANRHFSA-N -1 3 494.594 4.873 50 0 JJAAHM CS(=O)(=O)[N-]c1cc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)ccc1F ZINC000012797907 195137466 /nfs/dbraw/zinc/13/74/66/195137466.db2.gz AMGPRQVBGDFCHK-NTCAYCPXSA-N -1 3 490.560 4.761 50 0 JJAAHM Cc1ccc(-c2nnc([C@H](C)Nc3ccc([N-]S(=O)(=O)c4ccc5c(c4)OCCO5)cc3)o2)cc1 ZINC000012812712 195145089 /nfs/dbraw/zinc/14/50/89/195145089.db2.gz IPABAHMGIXLGIV-KRWDZBQOSA-N -1 3 492.557 4.790 50 0 JJAAHM CCOc1cc([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000020895638 195239533 /nfs/dbraw/zinc/23/95/33/195239533.db2.gz OLWUNRRJYWUGJV-NRFANRHFSA-N -1 3 461.971 4.627 50 0 JJAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2cccc(OCCOc3cc(C)ccc3C(C)C)c2)S1 ZINC000020896468 195240175 /nfs/dbraw/zinc/24/01/75/195240175.db2.gz BBPAIPHBYXLCJE-QHCPKHFHSA-N -1 3 455.580 4.577 50 0 JJAAHM O=C([N-]c1c2ccccc2oc1C(=O)N1CCN(Cc2ccccc2)CC1)c1c(F)cccc1F ZINC000020942366 195255963 /nfs/dbraw/zinc/25/59/63/195255963.db2.gz WICGONYHBGLNOU-UHFFFAOYSA-N -1 3 475.495 4.921 50 0 JJAAHM Cc1ccc(-c2nc3cc(=O)[n-]n3c(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 ZINC000020986967 195260880 /nfs/dbraw/zinc/26/08/80/195260880.db2.gz RYEDCCOOTYHGJO-UHFFFAOYSA-N -1 3 459.453 4.555 50 0 JJAAHM COc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccc(Nc2cc(N(C)C)nc(C)n2)cc1 ZINC000021794792 195322216 /nfs/dbraw/zinc/32/22/16/195322216.db2.gz NDRVXHKQHBIGOW-UHFFFAOYSA-N -1 3 469.611 4.702 50 0 JJAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccc(Cl)cc1)[C@H]2c1ccccc1 ZINC000102862180 130333986 /nfs/dbraw/zinc/33/39/86/130333986.db2.gz QRLPNUQHXAAXTP-PCCBWWKXSA-N -1 3 496.972 4.856 50 0 JJAAHM CCOC(=O)[C@@H]1CCCN([C@@H](c2sc3nc(CC)nn3c2[O-])c2ccc(C(C)C)cc2)C1 ZINC000102896661 130378805 /nfs/dbraw/zinc/37/88/05/130378805.db2.gz VKLMDXWHFCHUOJ-UYAOXDASSA-N -1 3 456.612 4.547 50 0 JJAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cc(C)ccc2OCCSc2ccc(Cl)cc2)S1 ZINC000020896379 519643057 /nfs/dbraw/zinc/64/30/57/519643057.db2.gz YIKHJAADWYNVNU-HXUWFJFHSA-N -1 3 464.012 4.821 50 0 JJAAHM CC(C)COC[C@@H](O)CN(Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1)C(C)C ZINC000036206189 519755924 /nfs/dbraw/zinc/75/59/24/519755924.db2.gz BHHZCLGCVWRDIT-SFHVURJKSA-N -1 3 464.031 4.549 50 0 JJAAHM CC(C)[C@@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3F)csc2[n-]1 ZINC000036206253 519800575 /nfs/dbraw/zinc/80/05/75/519800575.db2.gz LFYBMUBDMSPAEQ-NRFANRHFSA-N -1 3 451.567 4.810 50 0 JJAAHM CC(C)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)cc1 ZINC000064941820 519838491 /nfs/dbraw/zinc/83/84/91/519838491.db2.gz XUWYQHMGKOMQEW-LJQANCHMSA-N -1 3 474.583 4.579 50 0 JJAAHM 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CCCS(=O)(=O)N1CCCc2ccc([N-]S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)cc21 ZINC000015781372 556000437 /nfs/dbraw/zinc/00/04/37/556000437.db2.gz DYNZWLLHYPPTRR-UHFFFAOYSA-N -1 3 464.653 4.522 50 0 JJAAHM C[C@H](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000023221413 556031745 /nfs/dbraw/zinc/03/17/45/556031745.db2.gz AOHSVMXCRRKSEB-JTQLQIEISA-N -1 3 483.386 4.524 50 0 JJAAHM Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1C ZINC000012563574 556058576 /nfs/dbraw/zinc/05/85/76/556058576.db2.gz XBDLIAMFDAPGOF-WIOPSUGQSA-N -1 3 493.604 4.691 50 0 JJAAHM O=C(Nc1ccc(-n2cccn2)cc1)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000024711206 556146444 /nfs/dbraw/zinc/14/64/44/556146444.db2.gz NKNBMKBIMHAMLO-UHFFFAOYSA-N -1 3 452.923 4.579 50 0 JJAAHM Cc1nn(Cc2ccccc2)c(C)c1C[N-]S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F ZINC000012994320 556186765 /nfs/dbraw/zinc/18/67/65/556186765.db2.gz NZBAIXQQMMUGGV-UHFFFAOYSA-N -1 3 457.905 4.699 50 0 JJAAHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(Nc3nc(C)cc(N4CCCCC4)n3)cc2)c1 ZINC000017026549 556206605 /nfs/dbraw/zinc/20/66/05/556206605.db2.gz CLWVXMDAKVAQQO-UHFFFAOYSA-N -1 3 451.596 4.937 50 0 JJAAHM Cc1ccc(S(=O)(=O)N2CCCc3cc([N-]S(=O)(=O)c4ccc(Cl)cc4)ccc32)cc1 ZINC000017050757 556211721 /nfs/dbraw/zinc/21/17/21/556211721.db2.gz MSJDMORTYUTLPB-UHFFFAOYSA-N -1 3 477.007 4.591 50 0 JJAAHM CCc1cc2c(CSc3nc4ccccc4c(=O)n3CCCOC(C)C)cc(=O)oc2cc1[O-] ZINC000013031948 556229944 /nfs/dbraw/zinc/22/99/44/556229944.db2.gz WXLNJPFHSSBNOW-UHFFFAOYSA-N -1 3 480.586 4.878 50 0 JJAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)CCC4)c2)c1 ZINC000025768682 556233124 /nfs/dbraw/zinc/23/31/24/556233124.db2.gz AOKUNEJGOLJOTP-UHFFFAOYSA-N -1 3 492.420 4.756 50 0 JJAAHM CCCCOc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccc(N4CCCC4)nn3)c2)cc1 ZINC000017271032 556249915 /nfs/dbraw/zinc/24/99/15/556249915.db2.gz WGKAVWZCLVVCIO-UHFFFAOYSA-N -1 3 452.580 4.724 50 0 JJAAHM C[C@@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)NCCCN(C)c1ccccc1 ZINC000017827026 556267710 /nfs/dbraw/zinc/26/77/10/556267710.db2.gz RJPHLPDWIWSLFF-GOSISDBHSA-N -1 3 492.670 4.916 50 0 JJAAHM C[C@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)NCCCN(C)c1ccccc1 ZINC000017827028 556267770 /nfs/dbraw/zinc/26/77/70/556267770.db2.gz RJPHLPDWIWSLFF-SFHVURJKSA-N -1 3 492.670 4.916 50 0 JJAAHM Cc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(Br)c2)c1 ZINC000018024865 556277676 /nfs/dbraw/zinc/27/76/76/556277676.db2.gz IDGHCYMBHQVNLW-BDTNDASRSA-N -1 3 463.331 4.809 50 0 JJAAHM COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000018068245 556283047 /nfs/dbraw/zinc/28/30/47/556283047.db2.gz BWJOUYSEFHXRDJ-NXCFDTQHSA-N -1 3 466.493 4.605 50 0 JJAAHM CCOC(=O)c1c2cc([O-])c(Br)cc2n(C2CCCCC2)c1CN1CCN(C)CC1 ZINC000019371102 556346945 /nfs/dbraw/zinc/34/69/45/556346945.db2.gz AGLFMUJXQHNTRR-UHFFFAOYSA-N -1 3 478.431 4.539 50 0 biogenic JJAAHM CCOC(=O)c1[n-]c(COC(=O)c2cc(-c3ccco3)nc3ccccc32)c(C(=O)OCC)c1C ZINC000013135157 556366147 /nfs/dbraw/zinc/36/61/47/556366147.db2.gz REPLYXDDILIRCI-UHFFFAOYSA-N -1 3 476.485 4.842 50 0 JJAAHM CCC(=O)Nc1ccc([C@H](C)NC(=O)c2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc2[O-])cc1 ZINC000031826594 556408363 /nfs/dbraw/zinc/40/83/63/556408363.db2.gz JUSPWWAFMFVXOW-INIZCTEOSA-N -1 3 491.544 4.501 50 0 JJAAHM O=C(CSc1nnc([N-]c2ccccc2F)s1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000032745112 556482494 /nfs/dbraw/zinc/48/24/94/556482494.db2.gz CBLMBKVIHPLJDZ-UHFFFAOYSA-N -1 3 463.991 4.515 50 0 JJAAHM O=c1[n-]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCC1CCCCC1)N2 ZINC000008672659 562949950 /nfs/dbraw/zinc/94/99/50/562949950.db2.gz ZIQHTZNWRHWHIR-UHFFFAOYSA-N -1 3 492.420 4.682 50 0 JJAAHM COc1ccc(NC(=O)c2ccc3ccccc3n2)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000008696102 562954674 /nfs/dbraw/zinc/95/46/74/562954674.db2.gz XXJKHCPTIATRIH-UHFFFAOYSA-N -1 3 467.934 4.950 50 0 JJAAHM CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000057289898 569595733 /nfs/dbraw/zinc/59/57/33/569595733.db2.gz BVMDJPYFXGRGRF-AREMUKBSSA-N -1 3 473.573 4.821 50 0 JJAAHM CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH+](C4CCCCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000063600916 569615693 /nfs/dbraw/zinc/61/56/93/569615693.db2.gz QAIUMMNQRMBFFL-UHFFFAOYSA-N -1 3 499.677 4.839 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2C(=O)[O-])c(C)c1 ZINC000063620126 569615710 /nfs/dbraw/zinc/61/57/10/569615710.db2.gz AWNKAEWOIUXHMS-UHFFFAOYSA-N -1 3 485.650 4.566 50 0 JJAAHM Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc(N2CC[NH+](C3CCCCC3)CC2)c(C(=O)[O-])c1 ZINC000064580621 569620606 /nfs/dbraw/zinc/62/06/06/569620606.db2.gz FUBPHINBWOANSD-UHFFFAOYSA-N -1 3 492.041 4.602 50 0 JJAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(C)nc(N4CCCCC4)n3)cc2)cc1 ZINC000064801874 569631589 /nfs/dbraw/zinc/63/15/89/569631589.db2.gz NKGJROGRQQJOCF-UHFFFAOYSA-N -1 3 467.595 4.718 50 0 JJAAHM COc1cc(S(=O)(=O)[N-]c2ccc(Nc3cc(C)nc(N4CCCCC4)n3)cc2)c(C)cc1C ZINC000064802132 569631925 /nfs/dbraw/zinc/63/19/25/569631925.db2.gz PXNJOQPBBNPXHP-UHFFFAOYSA-N -1 3 481.622 4.945 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)CCC(=O)c3ccc(F)cc3)c2)cc1 ZINC000033783355 569634772 /nfs/dbraw/zinc/63/47/72/569634772.db2.gz SVLMRZKOKBDNKQ-UHFFFAOYSA-N -1 3 470.522 4.545 50 0 JJAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCn1c2ccccc2nc1-c1ccc(C)cc1 ZINC000064888035 569641821 /nfs/dbraw/zinc/64/18/21/569641821.db2.gz CBJLUAOEXYEBMI-UHFFFAOYSA-N -1 3 455.967 4.652 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C(=O)NCCC(C)C)cn3)cc2)cc1 ZINC000065063424 569656580 /nfs/dbraw/zinc/65/65/80/569656580.db2.gz AZEFWNVDRZBODU-UHFFFAOYSA-N -1 3 453.564 4.759 50 0 JJAAHM CCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(NC(=O)CC)cc3)cc2)nc1 ZINC000065063547 569656766 /nfs/dbraw/zinc/65/67/66/569656766.db2.gz SMNJWODROWJYGL-UHFFFAOYSA-N -1 3 496.589 4.553 50 0 JJAAHM CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(CC(C)C)cc3)cc2)nc1 ZINC000065063536 569656882 /nfs/dbraw/zinc/65/68/82/569656882.db2.gz JAGXCCQWRHNTTO-UHFFFAOYSA-N -1 3 453.564 4.623 50 0 JJAAHM CCCCCNC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000065063627 569656947 /nfs/dbraw/zinc/65/69/47/569656947.db2.gz UFKKBAYLFKAEJI-UHFFFAOYSA-N -1 3 469.563 4.603 50 0 JJAAHM CCc1nc(-c2cccc(-c3noc(C[N-]S(=O)(=O)c4ccc(Cl)cc4)n3)c2)cs1 ZINC000065098186 569661779 /nfs/dbraw/zinc/66/17/79/569661779.db2.gz KVHPHMWDCYIDRI-UHFFFAOYSA-N -1 3 460.968 4.554 50 0 JJAAHM O=C([O-])c1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1NC(=O)C1CC1 ZINC000035422779 569692874 /nfs/dbraw/zinc/69/28/74/569692874.db2.gz PQAFKRHQMLVQQF-UHFFFAOYSA-N -1 3 455.558 4.645 50 0 JJAAHM CCOC(=O)c1c([N-]C(=O)c2c(C)oc3ncn(Cc4ccccc4)c(=O)c32)sc2c1CCCC2 ZINC000035672162 569706337 /nfs/dbraw/zinc/70/63/37/569706337.db2.gz KKSYMDURVGGWNL-UHFFFAOYSA-N -1 3 491.569 4.716 50 0 JJAAHM CC[C@H](c1ccccc1)N1Cc2cc([N-]S(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H](C)C1=O ZINC000035910050 569725237 /nfs/dbraw/zinc/72/52/37/569725237.db2.gz UHPRVOVXQLAOAX-GAJHUEQPSA-N -1 3 468.550 4.887 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2cccc([C@@H]3SCC(=O)N3c3cccc(C)c3)c2)cc1 ZINC000035910513 569725852 /nfs/dbraw/zinc/72/58/52/569725852.db2.gz ZQOIFTXGMPQFFA-QHCPKHFHSA-N -1 3 454.573 4.583 50 0 JJAAHM COc1ccc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@@H]2CCOC(C)(C)C2)c2ccccc12 ZINC000096118240 569735921 /nfs/dbraw/zinc/73/59/21/569735921.db2.gz QITXRXKDFVUPQM-SPLOXXLWSA-N -1 3 453.564 4.655 50 0 JJAAHM O=C1C[C@H](c2coc3ccccc3c2=O)c2c(ccc3c(=O)c(-c4ccc([O-])cc4)coc32)O1 ZINC000096222069 569739263 /nfs/dbraw/zinc/73/92/63/569739263.db2.gz XWFKIYVRUNXZDK-GOSISDBHSA-N -1 3 452.418 4.713 50 0 biogenic JJAAHM COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc([O-])cc6)coc5c43)c(=O)c2c1 ZINC000096222668 569739658 /nfs/dbraw/zinc/73/96/58/569739658.db2.gz GCQOJFGQWQGDNW-GOSISDBHSA-N -1 3 482.444 4.722 50 0 biogenic JJAAHM CCc1nc(CN(Cc2ccco2)C(=O)NC(C)(C)C)[n-]c(=O)c1Cc1ccc(Cl)cc1 ZINC000096318057 569740204 /nfs/dbraw/zinc/74/02/04/569740204.db2.gz BQVYFQCERCLVEL-UHFFFAOYSA-N -1 3 456.974 4.680 50 0 JJAAHM CC(C)S(=O)(=O)c1csc([N-]C(=O)N=[S@](C)(=O)c2ccc(Cl)cc2)c1Cl ZINC000100218430 569755687 /nfs/dbraw/zinc/75/56/87/569755687.db2.gz LFNOXKPTOISHQS-RUZDIDTESA-N -1 3 455.410 4.926 50 0 JJAAHM COc1ccc(-c2c(C)[nH]nc2-c2ccc(OCCN3CCN(c4ccccc4)CC3)cc2[O-])cc1 ZINC000039354033 569809382 /nfs/dbraw/zinc/80/93/82/569809382.db2.gz JOFJLOZPEYGSDT-UHFFFAOYSA-N -1 3 484.600 4.967 50 0 JJAAHM CCN(CC)c1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2C)c(C)c1 ZINC000102289498 569812007 /nfs/dbraw/zinc/81/20/07/569812007.db2.gz FDEYGBWGRVLKPA-ZRZAMGCNSA-N -1 3 497.661 4.626 50 0 JJAAHM COc1ccc(N2OC3=C([O-])N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]3[C@@H]2c2ccccc2)cc1 ZINC000102691433 569815876 /nfs/dbraw/zinc/81/58/76/569815876.db2.gz ASXVFWBECPQAOH-FSSWDIPSSA-N -1 3 452.869 4.539 50 0 JJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)c1OC ZINC000102723697 569817652 /nfs/dbraw/zinc/81/76/52/569817652.db2.gz IJMYYCGLMIZEQX-RGSZASNESA-N -1 3 480.520 4.908 50 0 JJAAHM COc1ccc(OC)c([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)c1 ZINC000102728015 569817899 /nfs/dbraw/zinc/81/78/99/569817899.db2.gz PIXHGMNZUYLXTO-ZONZVBGPSA-N -1 3 480.520 4.908 50 0 JJAAHM COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000102739054 569818959 /nfs/dbraw/zinc/81/89/59/569818959.db2.gz BWJOUYSEFHXRDJ-JIMJEQGWSA-N -1 3 466.493 4.605 50 0 JJAAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)c(OC)cc3OC)C2)cc1 ZINC000102740141 569819153 /nfs/dbraw/zinc/81/91/53/569819153.db2.gz KTHCPRNDGWQVHW-LFVRLGFBSA-N -1 3 478.505 4.733 50 0 JJAAHM CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4C(=O)[O-])[C@H]3C2=O)cc1 ZINC000102768373 569823427 /nfs/dbraw/zinc/82/34/27/569823427.db2.gz OPXAHFXFFJHGIH-DSNGMDLFSA-N -1 3 486.524 4.615 50 0 JJAAHM CCOC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1 ZINC000102861342 569824944 /nfs/dbraw/zinc/82/49/44/569824944.db2.gz LWPNXNWVCGBEOG-BHIFYINESA-N -1 3 476.554 4.593 50 0 JJAAHM CCOC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1 ZINC000102861337 569825042 /nfs/dbraw/zinc/82/50/42/569825042.db2.gz LWPNXNWVCGBEOG-FDFHNCONSA-N -1 3 476.554 4.593 50 0 JJAAHM CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-][C@H](C)C34CC5CC(CC(C5)C3)C4)cc21 ZINC000040450352 569828360 /nfs/dbraw/zinc/82/83/60/569828360.db2.gz OTZDOFCKPTWGBG-KWJFTMPMSA-N -1 3 495.483 4.631 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000137842632 569865259 /nfs/dbraw/zinc/86/52/59/569865259.db2.gz OVBRODNAMZDVAL-RBZQAINGSA-N -1 3 478.932 4.717 50 0 JJAAHM [O-]C(c1ccccc1)=C1[C@H](c2cccc(Oc3ccccc3)c2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000170591599 569872755 /nfs/dbraw/zinc/87/27/55/569872755.db2.gz QUSHGXPSJCXDML-JTAQYXEDSA-N -1 3 472.488 4.748 50 0 JJAAHM O=C(c1ccccc1)[C@@H]1C(=C([O-])c2ccccn2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21 ZINC000229616170 570040714 /nfs/dbraw/zinc/04/07/14/570040714.db2.gz NHAQAWKNVZFSDC-WPQKMFINSA-N -1 3 497.554 4.938 50 0 JJAAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(F)c(Br)c2)cc1 ZINC000245324839 570064060 /nfs/dbraw/zinc/06/40/60/570064060.db2.gz AGYOFJYQOBMALH-YPAWHYETSA-N -1 3 481.321 4.948 50 0 JJAAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC(F)(F)F)cc2)cc1 ZINC000245324870 570064100 /nfs/dbraw/zinc/06/41/00/570064100.db2.gz BGTOLEVKKWBDTR-BHIFYINESA-N -1 3 468.431 4.945 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2C=Cc1ccccc1 ZINC000252611910 570086194 /nfs/dbraw/zinc/08/61/94/570086194.db2.gz IOHXZAQEYNFZBB-KGTMZJJCSA-N -1 3 475.342 4.841 50 0 JJAAHM Cc1ccccc1Cn1nc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c(-c2ccccc2)n1 ZINC000261491747 570169816 /nfs/dbraw/zinc/16/98/16/570169816.db2.gz HAABSIWVQYSCGD-RUZDIDTESA-N -1 3 465.557 4.569 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(Br)c3)cc2)cc1 ZINC000000674317 193890085 /nfs/dbraw/zinc/89/00/85/193890085.db2.gz FQJVEBULFLAFSJ-UHFFFAOYSA-N -1 3 491.363 4.519 50 0 JJAAHM CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(I)c1[O-] ZINC000001172849 194061291 /nfs/dbraw/zinc/06/12/91/194061291.db2.gz GRHOICVRTLOQRB-GDNBJRDFSA-N -1 3 467.284 4.636 50 0 JJAAHM O=C(NC(=O)N(C(=O)[N-]C1=N[C@H]2CCCC[C@@H]2N1)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 ZINC000002196917 194158167 /nfs/dbraw/zinc/15/81/67/194158167.db2.gz ZMONPZVFOZEZDR-ROUUACIJSA-N -1 3 489.363 4.722 50 0 JJAAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1 ZINC000003014272 194206915 /nfs/dbraw/zinc/20/69/15/194206915.db2.gz YZCQFMHJJXEQNC-UHFFFAOYSA-N -1 3 479.871 4.512 50 0 JJAAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1 ZINC000003014272 194206917 /nfs/dbraw/zinc/20/69/17/194206917.db2.gz YZCQFMHJJXEQNC-UHFFFAOYSA-N -1 3 479.871 4.512 50 0 JJAAHM C[C@H]1CCCC[C@@H]1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1F ZINC000003022554 194209427 /nfs/dbraw/zinc/20/94/27/194209427.db2.gz RDWZCTRROQQNKZ-UGSOOPFHSA-N -1 3 469.376 4.698 50 0 JJAAHM C[C@H]1CCCC[C@H]1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1F ZINC000003022552 194209484 /nfs/dbraw/zinc/20/94/84/194209484.db2.gz RDWZCTRROQQNKZ-SCLBCKFNSA-N -1 3 469.376 4.698 50 0 JJAAHM CCOC(=O)[C@@]([N-]c1ccc(OC(F)(F)F)cc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F ZINC000003138082 194230784 /nfs/dbraw/zinc/23/07/84/194230784.db2.gz DWGZHSBNIDBSOB-QGZVFWFLSA-N -1 3 484.780 4.902 50 0 JJAAHM CC(C)C[N-]S(=O)(=O)c1cc(C(=O)OCc2ccccc2Cl)c(Cl)cc1Cl ZINC000003257829 194253917 /nfs/dbraw/zinc/25/39/17/194253917.db2.gz HCTPTEALLODFRE-UHFFFAOYSA-N -1 3 450.771 4.938 50 0 JJAAHM CN(Cc1ccccc1F)C(=O)/C=C/c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1 ZINC000003439914 194325208 /nfs/dbraw/zinc/32/52/08/194325208.db2.gz FWTLKPUREMQYOM-NTCAYCPXSA-N -1 3 458.942 4.952 50 0 JJAAHM CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1C ZINC000003613218 194340900 /nfs/dbraw/zinc/34/09/00/194340900.db2.gz QMRIUHFMATVMOJ-UHFFFAOYSA-N -1 3 454.548 4.520 50 0 JJAAHM CCCN1c2cc([N-]S(=O)(=O)c3ccc(OCC(C)C)cc3)ccc2OCC(C)(C)C1=O ZINC000009172210 194579420 /nfs/dbraw/zinc/57/94/20/194579420.db2.gz 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50 0 JJAAHM COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccc(Cl)cc2)ccc1O ZINC000018061925 556281922 /nfs/dbraw/zinc/28/19/22/556281922.db2.gz DATOMUUNBYGINO-VSKRKVRLSA-N -1 3 485.323 4.759 50 0 JJAAHM CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000018126249 556291452 /nfs/dbraw/zinc/29/14/52/556291452.db2.gz ROGZTUDBUVLFII-GVAUOCQISA-N -1 3 476.504 4.674 50 0 JJAAHM CCOCCCn1c(=O)c2ccccc2nc1SCC(=O)[N-]c1oncc1-c1ccc(Cl)cc1 ZINC000032951162 556566714 /nfs/dbraw/zinc/56/67/14/556566714.db2.gz GDLISTROZBBMQD-UHFFFAOYSA-N -1 3 498.992 4.862 50 0 JJAAHM O=S(=O)([N-]c1nc2ccccc2nc1NC1CCN(Cc2ccccc2)CC1)c1cccs1 ZINC000008706609 569594526 /nfs/dbraw/zinc/59/45/26/569594526.db2.gz HWBAQSVLIHXLGF-UHFFFAOYSA-N -1 3 479.631 4.569 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cn3cnc(-c4nc(-c5cccc(F)c5)no4)c3)cc2)cc1 ZINC000032974788 569605894 /nfs/dbraw/zinc/60/58/94/569605894.db2.gz DTRCYTFRPCXGOW-UHFFFAOYSA-N -1 3 489.532 4.897 50 0 JJAAHM COc1ccc(-c2nc(-n3cccc3)sc2C(=O)[N-]c2nnc([C@H]3CCCO3)s2)cc1 ZINC000061721223 569609258 /nfs/dbraw/zinc/60/92/58/569609258.db2.gz DZLONAFVKPWKDI-OAHLLOKOSA-N -1 3 453.549 4.565 50 0 JJAAHM CCN(CC)C(=O)c1sc(-c2cc(S(=O)(=O)[N-]c3ccc(F)cc3Cl)c(C)n2C)nc1C ZINC000065036577 569653597 /nfs/dbraw/zinc/65/35/97/569653597.db2.gz MDHDQTQCECAYGS-UHFFFAOYSA-N -1 3 499.033 4.841 50 0 JJAAHM CCCNC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000065074611 569657157 /nfs/dbraw/zinc/65/71/57/569657157.db2.gz SSNIONYVUGVOKD-UHFFFAOYSA-N -1 3 465.575 4.693 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(Oc3nc4ccccc4n4cnnc34)cc2)cc1C ZINC000065096426 569660847 /nfs/dbraw/zinc/66/08/47/569660847.db2.gz AHMKLGQACJFFHU-UHFFFAOYSA-N -1 3 459.531 4.796 50 0 JJAAHM Cc1nc(-c2csc(S(=O)(=O)[N-]Cc3ccccc3Cl)c2)sc1C(=O)N1CCCC1 ZINC000065116856 569666741 /nfs/dbraw/zinc/66/67/41/569666741.db2.gz OOGFCOHSHCAWNX-UHFFFAOYSA-N -1 3 482.052 4.548 50 0 JJAAHM Cc1nc(-c2csc(S(=O)(=O)[N-]Cc3ccccc3Cl)c2)sc1C(=O)N1CCCCC1 ZINC000065117071 569667104 /nfs/dbraw/zinc/66/71/04/569667104.db2.gz HPWLHXAMCSYRFA-UHFFFAOYSA-N -1 3 496.079 4.938 50 0 JJAAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1[O-])C[C@@H](c1ccc(OC)cc1)N2 ZINC000065298551 569670818 /nfs/dbraw/zinc/67/08/18/569670818.db2.gz IZAHJTJUFUOAGA-FQEVSTJZSA-N -1 3 457.958 4.527 50 0 biogenic JJAAHM CCCN(Cc1cc([N-]S(=O)(=O)c2ccc(OC)cc2)ccc1N(C)C)C(=O)c1cccc(F)c1 ZINC000035944401 569731845 /nfs/dbraw/zinc/73/18/45/569731845.db2.gz RAKRZMZTWWONFC-UHFFFAOYSA-N -1 3 499.608 4.754 50 0 JJAAHM CCC(=O)N(Cc1cc([N-]S(=O)(=O)c2ccc(OC)cc2)ccc1N(C)C)C1CCCCC1 ZINC000035944795 569732303 /nfs/dbraw/zinc/73/23/03/569732303.db2.gz QSBWYTFXDOSKSG-UHFFFAOYSA-N -1 3 473.639 4.633 50 0 JJAAHM COc1ccc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@H]2CCOC(C)(C)C2)c2ccccc12 ZINC000096118241 569735954 /nfs/dbraw/zinc/73/59/54/569735954.db2.gz QITXRXKDFVUPQM-LHSJRXKWSA-N -1 3 453.564 4.655 50 0 JJAAHM O=C([O-])[C@@H](c1c[nH]c2cc(CO)ccc21)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000036354683 569771645 /nfs/dbraw/zinc/77/16/45/569771645.db2.gz KDNUTHRKLSWMMA-RRPNLBNLSA-N -1 3 490.003 4.847 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000101186350 569786474 /nfs/dbraw/zinc/78/64/74/569786474.db2.gz WUMVUHCFLQCRAE-VSKRKVRLSA-N -1 3 497.320 4.648 50 0 JJAAHM CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000101197546 569786844 /nfs/dbraw/zinc/78/68/44/569786844.db2.gz PRCFAYVJKTVJGO-SDHSZQHLSA-N -1 3 476.504 4.674 50 0 JJAAHM O=C([C@@H]1CCCC[C@H]1c1nc2ccccc2s1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000040024467 569814149 /nfs/dbraw/zinc/81/41/49/569814149.db2.gz VKMSTNPUPAEMLU-QZTJIDSGSA-N -1 3 489.688 4.601 50 0 JJAAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(Br)c2)cc1 ZINC000102717703 569817209 /nfs/dbraw/zinc/81/72/09/569817209.db2.gz WYVWBPPALSLZKV-FDFHNCONSA-N -1 3 479.330 4.509 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(OC)c2)cc1 ZINC000102736906 569818999 /nfs/dbraw/zinc/81/89/99/569818999.db2.gz FTVXESHJNBLTRS-DSNGMDLFSA-N -1 3 458.514 4.535 50 0 JJAAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)c(OC)cc3OC)C2)cc1 ZINC000102740144 569819119 /nfs/dbraw/zinc/81/91/19/569819119.db2.gz KTHCPRNDGWQVHW-QKFKETGDSA-N -1 3 478.505 4.733 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(O)c(OCC)c2)cc1 ZINC000102740737 569819175 /nfs/dbraw/zinc/81/91/75/569819175.db2.gz FRXKTFLXEFCHHX-KKUQBAQOSA-N -1 3 488.540 4.631 50 0 JJAAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)c(OC)cc3OC)C2)cc1 ZINC000102740138 569819226 /nfs/dbraw/zinc/81/92/26/569819226.db2.gz KTHCPRNDGWQVHW-FATZIPQQSA-N -1 3 478.505 4.733 50 0 JJAAHM COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)cc(OC)c1OC ZINC000102746663 569820193 /nfs/dbraw/zinc/82/01/93/569820193.db2.gz QQUSUYAVECFBBM-ZSEKCTLFSA-N -1 3 466.469 4.864 50 0 JJAAHM CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000102759151 569821471 /nfs/dbraw/zinc/82/14/71/569821471.db2.gz ROGZTUDBUVLFII-UBFVSLLYSA-N -1 3 476.504 4.674 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000102760860 569822046 /nfs/dbraw/zinc/82/20/46/569822046.db2.gz RSUPTSRMDPGAAO-KKUQBAQOSA-N -1 3 472.541 4.925 50 0 JJAAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1 ZINC000102761371 569822124 /nfs/dbraw/zinc/82/21/24/569822124.db2.gz BGTOLEVKKWBDTR-YPAWHYETSA-N -1 3 468.431 4.945 50 0 JJAAHM CCOc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(SC)cc1 ZINC000102762403 569822494 /nfs/dbraw/zinc/82/24/94/569822494.db2.gz MCDHGROHRRBXPD-WXFUMESZSA-N -1 3 460.555 4.858 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000102764166 569822673 /nfs/dbraw/zinc/82/26/73/569822673.db2.gz BVVWUAPNOGNLQI-DNVJHFABSA-N -1 3 493.357 4.817 50 0 JJAAHM CC(=O)N1c2cc(S(=O)(=O)[N-]c3ccc(C)cc3Cl)c(Br)cc2C[C@@H]1C ZINC000040450659 569828809 /nfs/dbraw/zinc/82/88/09/569828809.db2.gz GTGICMSJYKYSDS-NSHDSACASA-N -1 3 457.777 4.509 50 0 JJAAHM O=C1N[C@H](c2ccc(-c3ccc(Cl)cc3)o2)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000169689174 569871395 /nfs/dbraw/zinc/87/13/95/569871395.db2.gz PPVREXQSNPWRNV-UEXGIBASSA-N -1 3 464.827 4.704 50 0 JJAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(C)cc1 ZINC000229967569 570042873 /nfs/dbraw/zinc/04/28/73/570042873.db2.gz FWQFECJWKWTCSZ-BHDDXSALSA-N -1 3 476.554 4.511 50 0 JJAAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(Br)c2)cc1 ZINC000229972657 570043034 /nfs/dbraw/zinc/04/30/34/570043034.db2.gz WYVWBPPALSLZKV-BHDDXSALSA-N -1 3 479.330 4.509 50 0 JJAAHM COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2c(F)cccc2Cl)c1 ZINC000230055400 570044125 /nfs/dbraw/zinc/04/41/25/570044125.db2.gz GTHLNEAZSXTCLN-BHDDXSALSA-N -1 3 452.869 4.539 50 0 JJAAHM CCOC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1C)[C@@H]2c1ccccc1 ZINC000238923922 570047960 /nfs/dbraw/zinc/04/79/60/570047960.db2.gz QKGHOTIOQYKHCM-DNVJHFABSA-N -1 3 490.581 4.901 50 0 JJAAHM COc1ccc(N2OC3=C([O-])N(c4ccc(Cl)c(F)c4)C(=O)[C@H]3[C@H]2c2ccccc2)cc1 ZINC000239274843 570049919 /nfs/dbraw/zinc/04/99/19/570049919.db2.gz ASXVFWBECPQAOH-BDTNDASRSA-N -1 3 452.869 4.539 50 0 JJAAHM COc1ccc(N2OC3=C([O-])N(c4cccc5ccccc54)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1 ZINC000239331288 570050875 /nfs/dbraw/zinc/05/08/75/570050875.db2.gz KKTSAQMJSJALQX-CYXNTTPDSA-N -1 3 450.494 4.900 50 0 JJAAHM COc1ccccc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1 ZINC000252627876 570088850 /nfs/dbraw/zinc/08/88/50/570088850.db2.gz SDDMMBOFXVEHGA-UHFFFAOYSA-N -1 3 456.466 4.722 50 0 JJAAHM CCOC(=O)c1sc2[n-]c([C@H](C)N3CCC[C@H]3c3ccc4c(c3)OCCO4)nc(=O)c2c1C ZINC000253529421 570102777 /nfs/dbraw/zinc/10/27/77/570102777.db2.gz YOVLJMZLQGOPIE-HOCLYGCPSA-N -1 3 469.563 4.551 50 0 JJAAHM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NCc1nn(Cc2ccc(Cl)cc2)nc1-c1ccccc1 ZINC000261491792 570169768 /nfs/dbraw/zinc/16/97/68/570169768.db2.gz JUVLUMHPIBOMRW-DEOSSOPVSA-N -1 3 485.975 4.914 50 0 JJAAHM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1 ZINC000261491815 570169878 /nfs/dbraw/zinc/16/98/78/570169878.db2.gz LAQSYPGXISHGDJ-XMMPIXPASA-N -1 3 485.975 4.914 50 0 JJAAHM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NCc1nn(Cc2ccccc2Cl)nc1-c1ccccc1 ZINC000261492596 570170059 /nfs/dbraw/zinc/17/00/59/570170059.db2.gz NKCMMZUOOVQSNB-DEOSSOPVSA-N -1 3 485.975 4.914 50 0 JJAAHM Cc1cccc(Cn2nc(CN[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])c(-c3ccccc3)n2)c1 ZINC000261492637 570170075 /nfs/dbraw/zinc/17/00/75/570170075.db2.gz WKMCBOTXNFVXAT-RUZDIDTESA-N -1 3 465.557 4.569 50 0 JJAAHM CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1[O-] ZINC000001007748 194002026 /nfs/dbraw/zinc/00/20/26/194002026.db2.gz HWXLXUKVYQVCRI-SXGWCWSVSA-N -1 3 499.301 4.771 50 0 JJAAHM O=C1S/C(=C\c2ccc([O-])c(I)c2)C(=O)N1c1ccc(Cl)cc1 ZINC000001011832 194003223 /nfs/dbraw/zinc/00/32/23/194003223.db2.gz WEFXOFKUNAYFHI-ZSOIEALJSA-N -1 3 457.676 4.891 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)cc1 ZINC000001134739 194041357 /nfs/dbraw/zinc/04/13/57/194041357.db2.gz QDJMXWTWDAPQHV-UHFFFAOYSA-N -1 3 461.337 4.511 50 0 JJAAHM O=C(Nc1ccccc1Cl)c1ccc(F)c(S(=O)(=O)[N-]Cc2ccccc2Cl)c1 ZINC000003022067 194209316 /nfs/dbraw/zinc/20/93/16/194209316.db2.gz LKMAXQRCSWDGDS-UHFFFAOYSA-N -1 3 453.322 4.863 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc3oc(=S)n(CN4CCc5ccccc5C4)c3c2)cc1 ZINC000003224507 194243637 /nfs/dbraw/zinc/24/36/37/194243637.db2.gz RBSDRUPBYXWDOT-UHFFFAOYSA-N -1 3 481.599 4.789 50 0 JJAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F)Nc1ccc(Oc2ccccc2)cc1 ZINC000003306314 194275183 /nfs/dbraw/zinc/27/51/83/194275183.db2.gz NNLKLXRECRRDSR-UHFFFAOYSA-N -1 3 464.465 4.805 50 0 JJAAHM Cc1ccc2c(COC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]Cc4ccccc4)c3)cc(=O)oc2c1 ZINC000003365436 194302908 /nfs/dbraw/zinc/30/29/08/194302908.db2.gz LMVNMBHAGCRAGH-UHFFFAOYSA-N -1 3 497.956 4.590 50 0 JJAAHM CCOC(=O)c1[n-]c(COC(=O)c2c3ccccc3nc3c2C[C@@H](C)CC3)c(C(=O)OCC)c1C ZINC000003370342 194305140 /nfs/dbraw/zinc/30/51/40/194305140.db2.gz AJBNZLFDFISSNU-HNNXBMFYSA-N -1 3 478.545 4.707 50 0 JJAAHM O=C(CSc1nnc(-c2ccco2)[n-]1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000004210508 194384577 /nfs/dbraw/zinc/38/45/77/194384577.db2.gz ZFWPAWJNAALZPS-UHFFFAOYSA-N -1 3 479.587 4.988 50 0 JJAAHM O=C(CSc1nc(-c2ccco2)n[n-]1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000004210508 194384580 /nfs/dbraw/zinc/38/45/80/194384580.db2.gz ZFWPAWJNAALZPS-UHFFFAOYSA-N -1 3 479.587 4.988 50 0 JJAAHM O=C(CSc1n[n-]c(-c2ccco2)n1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000004210508 194384581 /nfs/dbraw/zinc/38/45/81/194384581.db2.gz ZFWPAWJNAALZPS-UHFFFAOYSA-N -1 3 479.587 4.988 50 0 JJAAHM Cc1nc(CSc2ccccc2C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)no1 ZINC000012604851 195049819 /nfs/dbraw/zinc/04/98/19/195049819.db2.gz LLYGMWKISVJVHN-UHFFFAOYSA-N -1 3 498.561 4.863 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)c2)cc1F ZINC000012760951 195110713 /nfs/dbraw/zinc/11/07/13/195110713.db2.gz APRHQCQAAPRTIJ-RUZDIDTESA-N -1 3 481.593 4.502 50 0 JJAAHM C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 ZINC000012780487 195124283 /nfs/dbraw/zinc/12/42/83/195124283.db2.gz GGDHFYWODVESIH-LLVKDONJSA-N -1 3 491.907 4.895 50 0 JJAAHM CCOC(=O)c1sc(SCc2nc3ccccc3c(-c3ccccc3)c2C(=O)OCC)nc1[O-] ZINC000012785797 195127679 /nfs/dbraw/zinc/12/76/79/195127679.db2.gz WPKGRBNWHNLDFO-OAQYLSRUSA-N -1 3 494.594 4.873 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3cccs3)N3CCCC3)c2)cc1 ZINC000012803192 195140469 /nfs/dbraw/zinc/14/04/69/195140469.db2.gz RTDDWSOWWIVRAO-QHCPKHFHSA-N -1 3 483.659 4.733 50 0 JJAAHM CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)c1nc(=O)c2c(-c3cccs3)csc2[n-]1 ZINC000012818616 195148176 /nfs/dbraw/zinc/14/81/76/195148176.db2.gz WIYBKSZNKGZMPM-AWEZNQCLSA-N -1 3 495.630 4.693 50 0 JJAAHM CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)N(C)Cc3ccc(OC)c(OC)c3)[n-]c(=O)c12 ZINC000012851145 195154768 /nfs/dbraw/zinc/15/47/68/195154768.db2.gz OMHMMVJISOABJW-AWEZNQCLSA-N -1 3 489.663 4.650 50 0 JJAAHM Cc1c(-c2nsc([N-]C(=O)c3ccco3)n2)nnn1-c1ccc(C(F)(F)F)c(Cl)c1 ZINC000020848804 195230613 /nfs/dbraw/zinc/23/06/13/195230613.db2.gz WJFXYXOKOJMKKS-UHFFFAOYSA-N -1 3 454.821 4.612 50 0 JJAAHM COc1cc([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OCCSc1ccc(Cl)cc1 ZINC000020895435 195239651 /nfs/dbraw/zinc/23/96/51/195239651.db2.gz HVAMPVHUHUGTCT-FQEVSTJZSA-N -1 3 480.011 4.521 50 0 JJAAHM CCC1(CC)Cc2ccccc2-c2nc(CSc3nc4ccccc4c(=O)n3C)[n-]c(=O)c21 ZINC000020899586 195240877 /nfs/dbraw/zinc/24/08/77/195240877.db2.gz BKDUPQNGEHEIEA-UHFFFAOYSA-N -1 3 458.587 4.590 50 0 JJAAHM Cc1ccc(-c2cc([N-]C(=O)COC(=O)c3ccccc3C(=O)N(C)c3ccccc3)on2)cc1 ZINC000021340238 195295038 /nfs/dbraw/zinc/29/50/38/195295038.db2.gz HPUBXUDXOZKZTA-UHFFFAOYSA-N -1 3 469.497 4.722 50 0 JJAAHM 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478.932 4.717 50 0 JJAAHM CC(=O)Nc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018009761 556276051 /nfs/dbraw/zinc/27/60/51/556276051.db2.gz YQRGJUQFSZDSIT-VJGNERBWSA-N -1 3 477.520 4.849 50 0 JJAAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)c1 ZINC000018030049 556277978 /nfs/dbraw/zinc/27/79/78/556277978.db2.gz ODNYNGYVSPLJMG-NXCFDTQHSA-N -1 3 450.494 4.900 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c(OC)c1 ZINC000018114884 556289531 /nfs/dbraw/zinc/28/95/31/556289531.db2.gz RMYQZKPQVRPYLQ-VXNXHJTFSA-N -1 3 478.932 4.717 50 0 JJAAHM O=C(Nc1cc(Cl)ccc1[O-])c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 ZINC000018210048 556310922 /nfs/dbraw/zinc/31/09/22/556310922.db2.gz PEELRISEZIZPNW-KPZWWZAWSA-N -1 3 480.830 4.883 50 0 aggregator JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)COc3cccc(Br)c3)cc2)cc1C ZINC000013133932 556360600 /nfs/dbraw/zinc/36/06/00/556360600.db2.gz JHMQLWZZHBQQIU-UHFFFAOYSA-N -1 3 489.391 4.884 50 0 JJAAHM O=C(CCCc1nc(-c2ccccc2)no1)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000019816252 556382975 /nfs/dbraw/zinc/38/29/75/556382975.db2.gz TVQQMWFREIBBAM-UHFFFAOYSA-N -1 3 480.521 4.638 50 0 JJAAHM CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000031446257 556397112 /nfs/dbraw/zinc/39/71/12/556397112.db2.gz RDAMIEMZVXMATK-UHFFFAOYSA-N -1 3 492.384 4.505 50 0 JJAAHM Cc1cc(C)c2c(=O)[n-]c(SCC(=O)Nc3ccc(Br)cc3Br)nc2n1 ZINC000032957962 556571971 /nfs/dbraw/zinc/57/19/71/556571971.db2.gz FNHWQJPQSBQLQP-UHFFFAOYSA-N -1 3 498.200 4.603 50 0 JJAAHM Cc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCCC4=CCCCC4)c([O-])c3c2)cc1C ZINC000006181258 569588562 /nfs/dbraw/zinc/58/85/62/569588562.db2.gz IBZIGXMMPREWCO-UHFFFAOYSA-N -1 3 493.629 4.590 50 0 JJAAHM Cc1cc([O-])c(-c2n[nH]c3c2[C@@H](c2ccc(OCc4ccccc4)cc2)N(CCO)C3=O)cc1Cl ZINC000008574718 569591952 /nfs/dbraw/zinc/59/19/52/569591952.db2.gz ATUAZDZUWYLHOW-AREMUKBSSA-N -1 3 489.959 4.861 50 0 JJAAHM 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ZINC000065319112 569673738 /nfs/dbraw/zinc/67/37/38/569673738.db2.gz LTNAQKFVVZMKKL-UHFFFAOYSA-N -1 3 492.960 4.655 50 0 JJAAHM CCOC(=O)c1ccc(Nc2c(-c3cc(Br)ccc3[O-])nc3cnccn32)cc1 ZINC000065322739 569674768 /nfs/dbraw/zinc/67/47/68/569674768.db2.gz HBEGSYYYHHJKCB-UHFFFAOYSA-N -1 3 453.296 4.785 50 0 JJAAHM CCOC(=O)c1cccc(Nc2c(-c3cc(Br)ccc3[O-])nc3cnccn32)c1 ZINC000065323341 569674807 /nfs/dbraw/zinc/67/48/07/569674807.db2.gz ZPYPIOBKALEBAT-UHFFFAOYSA-N -1 3 453.296 4.785 50 0 JJAAHM CC(C)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C(=O)[O-] ZINC000035422739 569692841 /nfs/dbraw/zinc/69/28/41/569692841.db2.gz HHNCIEYWGUCFJV-UHFFFAOYSA-N -1 3 457.574 4.891 50 0 JJAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C)cc2)C1 ZINC000072314517 569702032 /nfs/dbraw/zinc/70/20/32/569702032.db2.gz SIMABRMZTHEYKF-VWLOTQADSA-N -1 3 497.642 4.605 50 0 JJAAHM CCOc1ccc(-c2noc(CSc3nc4c(-c5ccccc5)c[nH]c4c(=O)[n-]3)n2)cc1OC ZINC000072332560 569702996 /nfs/dbraw/zinc/70/29/96/569702996.db2.gz PIWFJDFGKFMFJX-UHFFFAOYSA-N -1 3 475.530 4.668 50 0 JJAAHM COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C([O-])=C2ON1c1ccccc1 ZINC000085994243 569716856 /nfs/dbraw/zinc/71/68/56/569716856.db2.gz YWWIZTJUVAVILE-BDTNDASRSA-N -1 3 479.330 4.509 50 0 JJAAHM CCCN(Cc1cc([N-]S(=O)(=O)c2ccc(OC)cc2)ccc1N(C)C)C(=O)C(CC)CC ZINC000035944797 569732325 /nfs/dbraw/zinc/73/23/25/569732325.db2.gz WVKAZPCDJQXKPO-UHFFFAOYSA-N -1 3 475.655 4.737 50 0 JJAAHM COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc([O-])cc6)coc5c43)c(=O)c2c1 ZINC000096222666 569739682 /nfs/dbraw/zinc/73/96/82/569739682.db2.gz GCQOJFGQWQGDNW-SFHVURJKSA-N -1 3 482.444 4.722 50 0 biogenic JJAAHM CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1 ZINC000036647486 569779714 /nfs/dbraw/zinc/77/97/14/569779714.db2.gz CZXICBXIPPAQER-UHFFFAOYSA-N -1 3 481.599 4.952 50 0 JJAAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)c1OC ZINC000101028385 569779987 /nfs/dbraw/zinc/77/99/87/569779987.db2.gz IJMYYCGLMIZEQX-WEWMWRJBSA-N -1 3 480.520 4.908 50 0 JJAAHM COc1ccc(Br)cc1[C@@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C([O-])=C2ON1c1ccccc1 ZINC000101199637 569786910 /nfs/dbraw/zinc/78/69/10/569786910.db2.gz VNERRIBWWMXGQO-VSKRKVRLSA-N -1 3 497.320 4.648 50 0 JJAAHM COc1ccc(N2OC3=C([O-])N(c4cccc5ccccc54)C(=O)[C@@H]3[C@@H]2c2ccccc2)cc1 ZINC000102691845 569815886 /nfs/dbraw/zinc/81/58/86/569815886.db2.gz KKTSAQMJSJALQX-ZNZIZOMTSA-N -1 3 450.494 4.900 50 0 JJAAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(Br)cc2)cc1 ZINC000102698910 569816174 /nfs/dbraw/zinc/81/61/74/569816174.db2.gz DZYCNEOIDRKCLN-BHIFYINESA-N -1 3 463.331 4.809 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)c(Cl)c1)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1 ZINC000102706285 569816445 /nfs/dbraw/zinc/81/64/45/569816445.db2.gz RIXOAKFJWKYCBV-PWRODBHTSA-N -1 3 455.297 4.750 50 0 JJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000102706908 569816679 /nfs/dbraw/zinc/81/66/79/569816679.db2.gz BLTQNZDLBFLECQ-YPAWHYETSA-N -1 3 468.431 4.765 50 0 JJAAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(Br)c2)cc1 ZINC000102717288 569816992 /nfs/dbraw/zinc/81/69/92/569816992.db2.gz PWHWIYMQADEYQQ-RJGXRXQPSA-N -1 3 493.357 4.899 50 0 JJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)c1 ZINC000102721592 569817350 /nfs/dbraw/zinc/81/73/50/569817350.db2.gz ODNYNGYVSPLJMG-TWJOJJKGSA-N -1 3 450.494 4.900 50 0 JJAAHM COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000102726160 569817756 /nfs/dbraw/zinc/81/77/56/569817756.db2.gz FXRVZIUSXVMWPB-BHDDXSALSA-N -1 3 485.323 4.759 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2OC)cc1 ZINC000102729131 569817965 /nfs/dbraw/zinc/81/79/65/569817965.db2.gz QJBDARGNEBVBEL-DSNGMDLFSA-N -1 3 458.514 4.535 50 0 JJAAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)c(OC)c1OC ZINC000102736725 569818702 /nfs/dbraw/zinc/81/87/02/569818702.db2.gz QWZJRKSXYASMSF-BBATYDOGSA-N -1 3 454.508 4.786 50 0 JJAAHM CCOc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000102751879 569820932 /nfs/dbraw/zinc/82/09/32/569820932.db2.gz CLFLKKAXZPKSEK-WXFUMESZSA-N -1 3 478.932 4.804 50 0 JJAAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccc(OC)c(OC)c3OC)C2)cc1 ZINC000102752780 569821121 /nfs/dbraw/zinc/82/11/21/569821121.db2.gz WIZFNCSTNOEAJG-LHSJRXKWSA-N -1 3 478.505 4.733 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000102759890 569821767 /nfs/dbraw/zinc/82/17/67/569821767.db2.gz WUMVUHCFLQCRAE-YPAWHYETSA-N -1 3 497.320 4.648 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1F)ON(c1ccccc1)[C@@H]2c1ccc(OC(F)(F)F)cc1 ZINC000102759774 569821782 /nfs/dbraw/zinc/82/17/82/569821782.db2.gz GKUKRAQJHRKUNW-PWRODBHTSA-N -1 3 472.394 4.775 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1F)ON(c1ccccc1)[C@@H]2c1ccc(F)c(Br)c1 ZINC000102760214 569821840 /nfs/dbraw/zinc/82/18/40/569821840.db2.gz IQVSGJGTBVUQAH-PWRODBHTSA-N -1 3 485.284 4.778 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000102760862 569821958 /nfs/dbraw/zinc/82/19/58/569821958.db2.gz RSUPTSRMDPGAAO-UODIDJSMSA-N -1 3 472.541 4.925 50 0 JJAAHM CCOc1ccccc1NC(=O)CNc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000040158275 569821980 /nfs/dbraw/zinc/82/19/80/569821980.db2.gz GNWAEPZYRIBSID-UHFFFAOYSA-N -1 3 493.507 4.956 50 0 JJAAHM COc1ccc(Br)cc1[C@@H]1[C@H]2C(=O)N(c3ccc(C)cc3)C([O-])=C2ON1c1ccccc1 ZINC000102761810 569822360 /nfs/dbraw/zinc/82/23/60/569822360.db2.gz ZYUISDLOMKBHPH-DNVJHFABSA-N -1 3 493.357 4.817 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cccc(C(F)(F)F)c1 ZINC000102762515 569822528 /nfs/dbraw/zinc/82/25/28/569822528.db2.gz JBIMHYZVXXZPDS-PCCBWWKXSA-N -1 3 456.395 4.896 50 0 JJAAHM COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2c(F)cccc2Cl)c1 ZINC000102767733 569823199 /nfs/dbraw/zinc/82/31/99/569823199.db2.gz GTHLNEAZSXTCLN-FDFHNCONSA-N -1 3 452.869 4.539 50 0 JJAAHM CC[C@@H](C)c1ccc(OCC(=O)[N-]C(=S)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 ZINC000041091630 569837625 /nfs/dbraw/zinc/83/76/25/569837625.db2.gz UTQBYEWCYGCDNI-OAHLLOKOSA-N -1 3 485.631 5.233 50 0 JJAAHM COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1 ZINC000137515730 569864962 /nfs/dbraw/zinc/86/49/62/569864962.db2.gz GAZHQWQMDQVGHO-RBZQAINGSA-N -1 3 478.932 4.717 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(C(F)(F)F)cc1)ON(c1ccccc1)[C@H]2c1ccc(F)cc1 ZINC000138931083 569866700 /nfs/dbraw/zinc/86/67/00/569866700.db2.gz MYICIAJQICEUGR-PCCBWWKXSA-N -1 3 456.395 4.896 50 0 JJAAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(C)c(C)c2)N3)N1 ZINC000169620064 569868391 /nfs/dbraw/zinc/86/83/91/569868391.db2.gz DZPFFNRILRVXFC-QOKNQOGYSA-N -1 3 489.420 4.633 50 0 JJAAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(C)c(C)c2)N3)N1 ZINC000169620065 569868370 /nfs/dbraw/zinc/86/83/70/569868370.db2.gz DZPFFNRILRVXFC-ALKREAHSSA-N -1 3 489.420 4.633 50 0 JJAAHM COC(=O)c1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1cccs1)CCCC2 ZINC000229968285 570042805 /nfs/dbraw/zinc/04/28/05/570042805.db2.gz ZLKSTWHCZXRWLO-PWRODBHTSA-N -1 3 494.594 4.526 50 0 JJAAHM CCOC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000229967466 570042843 /nfs/dbraw/zinc/04/28/43/570042843.db2.gz LWPNXNWVCGBEOG-BHDDXSALSA-N -1 3 476.554 4.593 50 0 JJAAHM CCOC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000238901389 570047705 /nfs/dbraw/zinc/04/77/05/570047705.db2.gz LWPNXNWVCGBEOG-YPAWHYETSA-N -1 3 476.554 4.593 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2cccs2)cc1 ZINC000238923837 570047861 /nfs/dbraw/zinc/04/78/61/570047861.db2.gz PKKVEPJHYSGKOU-NJDAHSKKSA-N -1 3 482.945 4.629 50 0 JJAAHM COc1ccc(N2OC3=C([O-])N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1 ZINC000239274845 570049915 /nfs/dbraw/zinc/04/99/15/570049915.db2.gz ASXVFWBECPQAOH-VSKRKVRLSA-N -1 3 452.869 4.539 50 0 JJAAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(Br)c2)cc1 ZINC000239432949 570052086 /nfs/dbraw/zinc/05/20/86/570052086.db2.gz WYVWBPPALSLZKV-YPAWHYETSA-N -1 3 479.330 4.509 50 0 JJAAHM C[C@@H]1CCC[C@H]([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2F)[C@H]1C ZINC000248119209 570074534 /nfs/dbraw/zinc/07/45/34/570074534.db2.gz ULJZFUDZHGJYCJ-TYILLQQXSA-N -1 3 483.403 4.944 50 0 JJAAHM Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)C(=C([O-])c2ccccn2)[C@@]12C(=O)Nc1ccccc12 ZINC000248299160 570077420 /nfs/dbraw/zinc/07/74/20/570077420.db2.gz ZFCHLXCDLKDYCG-VIYORZMQSA-N -1 3 491.591 4.978 50 0 JJAAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(Br)cc3)nc(N3CCCCC3)n2)cc1 ZINC000252601227 570085028 /nfs/dbraw/zinc/08/50/28/570085028.db2.gz DYDSVCBLDNVJGT-UHFFFAOYSA-N -1 3 497.357 4.722 50 0 JJAAHM O=c1c(=Cc2cc(Cl)ccc2[O-])sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000252675895 570093451 /nfs/dbraw/zinc/09/34/51/570093451.db2.gz VJNUBIOTQHLVMY-VWLOTQADSA-N -1 3 470.981 4.678 50 0 JJAAHM CCN(CC)S(=O)(=O)c1cc(C(=O)[N-]c2nnc(-c3ccccc3)s2)c(Cl)cc1Cl ZINC000001136390 194042249 /nfs/dbraw/zinc/04/22/49/194042249.db2.gz VHYBDSWRGLVYII-UHFFFAOYSA-N -1 3 485.418 4.795 50 0 JJAAHM Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)c(Br)c1 ZINC000001166334 194057652 /nfs/dbraw/zinc/05/76/52/194057652.db2.gz SLJYAFIYQXEEAI-UHFFFAOYSA-N -1 3 493.354 4.715 50 0 JJAAHM COc1ccccc1C[N-]S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1F ZINC000003031009 194212667 /nfs/dbraw/zinc/21/26/67/194212667.db2.gz KFYNSCZCHXHQDL-UHFFFAOYSA-N -1 3 483.348 4.872 50 0 JJAAHM O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)[N-]Cc2ccccc2Cl)c1 ZINC000003022536 194209414 /nfs/dbraw/zinc/20/94/14/194209414.db2.gz VLGDFXGQEDWVTB-UHFFFAOYSA-N -1 3 497.773 4.972 50 0 JJAAHM C[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)c(C(=O)[N-]c2c(F)cc(F)cc2Br)c1 ZINC000003024096 194210529 /nfs/dbraw/zinc/21/05/29/194210529.db2.gz OVFWLKPHSDGWTH-LLVKDONJSA-N -1 3 491.329 4.682 50 0 JJAAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccc(F)c(F)c2)c2c[nH]c3ccccc32)cc1 ZINC000003294033 194269008 /nfs/dbraw/zinc/26/90/08/194269008.db2.gz OMRUCSXLPQAINA-FQEVSTJZSA-N -1 3 455.530 4.623 50 0 aggregator JJAAHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccc(F)c(F)c2)c2c[nH]c3ccccc32)cc1 ZINC000003294031 194269070 /nfs/dbraw/zinc/26/90/70/194269070.db2.gz OMRUCSXLPQAINA-HXUWFJFHSA-N -1 3 455.530 4.623 50 0 aggregator JJAAHM C[C@@]1(c2ccc(Cl)cc2)[N-]C(=O)N(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O ZINC000003374078 194307032 /nfs/dbraw/zinc/30/70/32/194307032.db2.gz WTPYYKWTOIROHW-SFHVURJKSA-N -1 3 493.791 4.783 50 0 JJAAHM CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)c(C)c1 ZINC000009172842 194579937 /nfs/dbraw/zinc/57/99/37/194579937.db2.gz MKGIYONIMPBUNK-UHFFFAOYSA-N -1 3 487.622 4.552 50 0 JJAAHM C[C@@H](c1nc(=O)c2c(-c3ccccc3)csc2[n-]1)N1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000009882356 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O=C([O-])[C@H](c1c[nH]c2ccc(Cl)cc21)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000032103093 556417217 /nfs/dbraw/zinc/41/72/17/556417217.db2.gz VDTJCDVYIGGJRX-IBGZPJMESA-N -1 3 452.864 4.573 50 0 JJAAHM O=C(CSc1n[n-]c([C@@H]2CCCO2)n1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000032883935 556522345 /nfs/dbraw/zinc/52/23/45/556522345.db2.gz QKDIVEOBXGQLKW-KRWDZBQOSA-N -1 3 491.495 4.658 50 0 JJAAHM Cc1cc(C(=O)CN2CCC(C(=O)Nc3ccccc3[O-])CC2)c(C)n1CCc1cccs1 ZINC000057290290 569595813 /nfs/dbraw/zinc/59/58/13/569595813.db2.gz JLUJMIYRFDYJRU-UHFFFAOYSA-N -1 3 465.619 4.648 50 0 JJAAHM C[C@@H](Sc1nnc(N2CCCC2)n1Cc1ccco1)c1nc(=O)c2c(-c3ccco3)csc2[n-]1 ZINC000008723877 569599425 /nfs/dbraw/zinc/59/94/25/569599425.db2.gz VILAUFINPBRECI-CQSZACIVSA-N -1 3 494.602 4.931 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cn3cnc(-c4nc(-c5ccc(F)cc5)no4)c3)cc2)cc1 ZINC000032974747 569605679 /nfs/dbraw/zinc/60/56/79/569605679.db2.gz MQVYIBZRHSKCSI-UHFFFAOYSA-N -1 3 489.532 4.897 50 0 JJAAHM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH+](C4CCCCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000064580618 569620570 /nfs/dbraw/zinc/62/05/70/569620570.db2.gz IGRPRDCSLLXDPD-UHFFFAOYSA-N -1 3 499.677 4.938 50 0 JJAAHM Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-]Cc3ccc(Cl)cc3)s2)c1NC(=O)C1CC1 ZINC000033306596 569622586 /nfs/dbraw/zinc/62/25/86/569622586.db2.gz SSBMIGWMQKYTFU-CSKARUKUSA-N -1 3 477.995 4.695 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)cc1Cl ZINC000033326862 569623915 /nfs/dbraw/zinc/62/39/15/569623915.db2.gz AJJCXTBBMPWITJ-UHFFFAOYSA-N -1 3 473.986 4.592 50 0 JJAAHM CCNc1nc(C)cc(Nc2ccc([N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)n1 ZINC000064801776 569631612 /nfs/dbraw/zinc/63/16/12/569631612.db2.gz WQPQQUDDYYWEGG-UHFFFAOYSA-N -1 3 451.474 4.780 50 0 JJAAHM CCOC(=O)c1cccc([N-]C(=O)c2sccc2S(=O)(=O)N(C)c2ccc(C)c(C)c2)c1 ZINC000064871979 569640516 /nfs/dbraw/zinc/64/05/16/569640516.db2.gz TUOCMUWKBSQPOT-UHFFFAOYSA-N -1 3 472.588 4.619 50 0 JJAAHM CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)[N-]c2cc(F)cc(F)c2)cc1 ZINC000064872186 569640645 /nfs/dbraw/zinc/64/06/45/569640645.db2.gz RCIUOXHPKADGQY-UHFFFAOYSA-N -1 3 452.504 4.502 50 0 JJAAHM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3F)c(C)n2C)sc1C(=O)N1CCCC1 ZINC000065036495 569653444 /nfs/dbraw/zinc/65/34/44/569653444.db2.gz DCGXFVHLBIMTDB-UHFFFAOYSA-N -1 3 497.017 4.595 50 0 JJAAHM CCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2)nc1 ZINC000065063515 569656833 /nfs/dbraw/zinc/65/68/33/569656833.db2.gz OZCUIUZVPPGYMV-UHFFFAOYSA-N -1 3 453.564 4.821 50 0 JJAAHM Cc1nc(-c2csc(S(=O)(=O)[N-]C3CCCCCCC3)c2)sc1C(=O)N1CCCC1 ZINC000065116865 569666753 /nfs/dbraw/zinc/66/67/53/569666753.db2.gz RNQBHOKJWMEFKL-UHFFFAOYSA-N -1 3 467.682 4.807 50 0 JJAAHM CCCN(Cc1cc([N-]S(=O)(=O)c2ccccc2)ccc1N(C)C)C(=O)c1ccc(F)cc1 ZINC000034921858 569672589 /nfs/dbraw/zinc/67/25/89/569672589.db2.gz PWDWIXMBPBMFFZ-UHFFFAOYSA-N -1 3 469.582 4.745 50 0 JJAAHM O=S(=O)([N-]Cc1ccc(Br)cc1)c1cc(-c2noc(C3CCCC3)n2)cs1 ZINC000035557648 569703302 /nfs/dbraw/zinc/70/33/02/569703302.db2.gz XDJXPEHMDUWILG-UHFFFAOYSA-N -1 3 468.398 4.697 50 0 JJAAHM CCC(CC)C(=O)N(Cc1cc([N-]S(=O)(=O)c2ccc(OC)cc2)ccc1N(C)C)CC(C)C ZINC000035944657 569732060 /nfs/dbraw/zinc/73/20/60/569732060.db2.gz VOMQRKUOVCCENQ-UHFFFAOYSA-N -1 3 489.682 4.983 50 0 JJAAHM COc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)c(OC)c1OC ZINC000096221869 569739332 /nfs/dbraw/zinc/73/93/32/569739332.db2.gz NHAQJHXCFZHUGY-GOSISDBHSA-N -1 3 474.465 4.632 50 0 biogenic JJAAHM O=C1C[C@H](c2cc3c(c(Cl)c2)OCO3)c2c(ccc3c(=O)c(-c4ccc([O-])cc4)coc32)O1 ZINC000096222189 569739459 /nfs/dbraw/zinc/73/94/59/569739459.db2.gz PWOYQRFLROABMC-MRXNPFEDSA-N -1 3 462.841 4.989 50 0 biogenic JJAAHM COC(=O)[C@]([O-])(c1ccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)C(F)(F)F ZINC000036358437 569772130 /nfs/dbraw/zinc/77/21/30/569772130.db2.gz ZOBHVQRLWBVMQM-MRXNPFEDSA-N -1 3 470.753 4.926 50 0 JJAAHM O=C(Nc1ccc(Cn2ccccc2=O)cc1)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000036398114 569775271 /nfs/dbraw/zinc/77/52/71/569775271.db2.gz JEYVWNRKAMYTGS-UHFFFAOYSA-N -1 3 493.972 4.603 50 0 JJAAHM COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)[N-]c4ncn(Cc5ccc(C)cc5)n4)c32)cc1 ZINC000036619444 569778697 /nfs/dbraw/zinc/77/86/97/569778697.db2.gz GXNOYPYRORHGOF-UHFFFAOYSA-N -1 3 480.528 4.976 50 0 JJAAHM COC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000101028253 569779956 /nfs/dbraw/zinc/77/99/56/569779956.db2.gz LAPBPRQUNKXYNB-BDTNDASRSA-N -1 3 497.334 4.831 50 0 JJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000101046666 569780452 /nfs/dbraw/zinc/78/04/52/569780452.db2.gz ICACOPHHXSRWJD-CYXNTTPDSA-N -1 3 450.494 4.900 50 0 JJAAHM CCc1cc2c(CSc3nnc(COc4ccccc4Cl)n3C)cc(=O)oc2cc1[O-] ZINC000036855172 569780953 /nfs/dbraw/zinc/78/09/53/569780953.db2.gz CFCRHNXSARETFL-UHFFFAOYSA-N -1 3 457.939 4.714 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c(OC)c1 ZINC000101151109 569784705 /nfs/dbraw/zinc/78/47/05/569784705.db2.gz RMYQZKPQVRPYLQ-SMIHKQSGSA-N -1 3 478.932 4.717 50 0 JJAAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(SC)cc2)cc1 ZINC000101190020 569786530 /nfs/dbraw/zinc/78/65/30/569786530.db2.gz NCVJUURNGMHNGL-WXFUMESZSA-N -1 3 460.555 4.858 50 0 JJAAHM CC(=O)N1c2cc(S(=O)(=O)[N-]c3ccc(C)cc3Cl)c(Br)cc2C[C@H]1C ZINC000040450660 569828719 /nfs/dbraw/zinc/82/87/19/569828719.db2.gz GTGICMSJYKYSDS-LLVKDONJSA-N -1 3 457.777 4.509 50 0 JJAAHM CN(C)[C@@H](CNC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1)c1ccccc1 ZINC000039154830 569809273 /nfs/dbraw/zinc/80/92/73/569809273.db2.gz YOEAANAIFRYKAT-KRWDZBQOSA-N -1 3 498.457 4.888 50 0 JJAAHM O=C(c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)N1CCC(OCc2ccccc2)CC1 ZINC000040017868 569813893 /nfs/dbraw/zinc/81/38/93/569813893.db2.gz DBQCLFYVLJGCFQ-UHFFFAOYSA-N -1 3 499.032 4.640 50 0 JJAAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(Br)cc2)cc1 ZINC000102698905 569816160 /nfs/dbraw/zinc/81/61/60/569816160.db2.gz DZYCNEOIDRKCLN-FDFHNCONSA-N -1 3 463.331 4.809 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(OC)c2)cc1 ZINC000102736904 569818991 /nfs/dbraw/zinc/81/89/91/569818991.db2.gz FTVXESHJNBLTRS-CCDWMCETSA-N -1 3 458.514 4.535 50 0 JJAAHM COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccc(Cl)cc2)ccc1O ZINC000102754788 569821329 /nfs/dbraw/zinc/82/13/29/569821329.db2.gz DATOMUUNBYGINO-YPAWHYETSA-N -1 3 485.323 4.759 50 0 JJAAHM CCOc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(SC)cc1 ZINC000102762401 569822195 /nfs/dbraw/zinc/82/21/95/569822195.db2.gz MCDHGROHRRBXPD-RBZQAINGSA-N -1 3 460.555 4.858 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)cc1 ZINC000103002674 569831347 /nfs/dbraw/zinc/83/13/47/569831347.db2.gz QZXIZLNPZVLRRS-TWJOJJKGSA-N -1 3 450.494 4.900 50 0 JJAAHM O=C([O-])c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 ZINC000226934430 570039425 /nfs/dbraw/zinc/03/94/25/570039425.db2.gz KJZMNYXRTYALDE-PCCBWWKXSA-N -1 3 483.307 4.743 50 0 JJAAHM O=C(c1ccccc1)[C@@H]1C(=C([O-])c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21 ZINC000229991756 570043203 /nfs/dbraw/zinc/04/32/03/570043203.db2.gz NHAQAWKNVZFSDC-CKXMCULTSA-N -1 3 497.554 4.938 50 0 JJAAHM CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4C(=O)[O-])[C@@H]3C2=O)cc1 ZINC000230057513 570044110 /nfs/dbraw/zinc/04/41/10/570044110.db2.gz OPXAHFXFFJHGIH-ISJGIBHGSA-N -1 3 486.524 4.615 50 0 JJAAHM COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(Br)c2)c1 ZINC000245240594 570058135 /nfs/dbraw/zinc/05/81/35/570058135.db2.gz QKZMJQOZAPPNGO-YPAWHYETSA-N -1 3 479.330 4.509 50 0 JJAAHM CCCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2C(=O)[O-])cc1 ZINC000245311386 570063608 /nfs/dbraw/zinc/06/36/08/570063608.db2.gz OPXAHFXFFJHGIH-UBFVSLLYSA-N -1 3 486.524 4.615 50 0 JJAAHM CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4C(=O)[O-])[C@H]3C2=O)cc1 ZINC000245311386 570063609 /nfs/dbraw/zinc/06/36/09/570063609.db2.gz OPXAHFXFFJHGIH-UBFVSLLYSA-N -1 3 486.524 4.615 50 0 JJAAHM CCCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(O)cc2)cc1 ZINC000245325227 570063994 /nfs/dbraw/zinc/06/39/94/570063994.db2.gz DDAVAODKVWGTQY-UBFVSLLYSA-N -1 3 458.514 4.622 50 0 JJAAHM CCOc1ccc(N2C(=O)[C@]3(C)C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000248257078 570076968 /nfs/dbraw/zinc/07/69/68/570076968.db2.gz TWPIELDCTJUEGR-DXBVXKBHSA-N -1 3 458.514 4.535 50 0 JJAAHM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NCc1nn(Cc2ccc(Cl)cc2)nc1-c1ccccc1 ZINC000261491793 570169821 /nfs/dbraw/zinc/16/98/21/570169821.db2.gz JUVLUMHPIBOMRW-XMMPIXPASA-N -1 3 485.975 4.914 50 0 JJAAHM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1[O-] ZINC000001008224 194002283 /nfs/dbraw/zinc/00/22/83/194002283.db2.gz PGQWNKIINMQMSO-LICLKQGHSA-N -1 3 491.363 4.537 50 0 JJAAHM COC(=O)c1cc([N-]C(=O)c2c(C)onc2-c2c(Cl)cccc2Cl)cc(C(=O)OC)c1 ZINC000001022049 194004373 /nfs/dbraw/zinc/00/43/73/194004373.db2.gz YDMJFXMOZPBODO-UHFFFAOYSA-N -1 3 463.273 4.782 50 0 JJAAHM COc1cc(NC(=S)Nc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1 ZINC000001117528 194030859 /nfs/dbraw/zinc/03/08/59/194030859.db2.gz LBXSMJZGZBMEKX-UHFFFAOYSA-N -1 3 457.577 4.622 50 0 JJAAHM CCSc1nnc2c(n1)O[C@@H](c1cc(Br)c([O-])c(OC)c1)Nc1ccccc1-2 ZINC000001195333 194067046 /nfs/dbraw/zinc/06/70/46/194067046.db2.gz YSMQXAGCRCYKCD-KRWDZBQOSA-N -1 3 461.341 4.630 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C)cc1 ZINC000001516641 194127357 /nfs/dbraw/zinc/12/73/57/194127357.db2.gz FFFKKUQTGPUAKX-UHFFFAOYSA-N -1 3 475.364 4.819 50 0 JJAAHM COc1ccc(-c2n[n-]c3c2[C@H](c2ccccn2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001444563 194122334 /nfs/dbraw/zinc/12/23/34/194122334.db2.gz UXYAZPWGQPMJER-QFIPXVFZSA-N -1 3 461.319 4.993 50 0 JJAAHM COc1ccc(-c2[n-]nc3c2[C@H](c2ccccn2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001444563 194122337 /nfs/dbraw/zinc/12/23/37/194122337.db2.gz UXYAZPWGQPMJER-QFIPXVFZSA-N -1 3 461.319 4.993 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1 ZINC000002821692 194165990 /nfs/dbraw/zinc/16/59/90/194165990.db2.gz SUJMTUICLIKJNI-UHFFFAOYSA-N -1 3 456.392 4.744 50 0 JJAAHM O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)[N-]CCc2ccc(Cl)cc2)c1 ZINC000003031836 194212972 /nfs/dbraw/zinc/21/29/72/194212972.db2.gz KOJJEDFIWYSPQT-UHFFFAOYSA-N -1 3 468.884 4.531 50 0 JJAAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F ZINC000003014382 194207043 /nfs/dbraw/zinc/20/70/43/194207043.db2.gz LDPJGAHULKGNNG-UHFFFAOYSA-N -1 3 479.871 4.512 50 0 JJAAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F ZINC000003014382 194207046 /nfs/dbraw/zinc/20/70/46/194207046.db2.gz LDPJGAHULKGNNG-UHFFFAOYSA-N -1 3 479.871 4.512 50 0 JJAAHM C[C@H]1CCCCN1S(=O)(=O)c1ccc(F)c(C(=O)[N-]c2c(F)cc(F)cc2Br)c1 ZINC000003024095 194210380 /nfs/dbraw/zinc/21/03/80/194210380.db2.gz OVFWLKPHSDGWTH-NSHDSACASA-N -1 3 491.329 4.682 50 0 JJAAHM O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1cccc2c1C(=O)[N-]C2=O ZINC000003315841 194278532 /nfs/dbraw/zinc/27/85/32/194278532.db2.gz IBLSBOMQLYKDAG-SDNWHVSQSA-N -1 3 468.900 4.728 50 0 JJAAHM Cn1c(SCc2nc(=O)c3c(-c4ccccc4Cl)csc3[n-]2)nnc1-c1ccco1 ZINC000003409467 194314977 /nfs/dbraw/zinc/31/49/77/194314977.db2.gz LLZYSCNPWMHRTC-UHFFFAOYSA-N -1 3 455.952 4.986 50 0 JJAAHM O=C([N-]N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21)c1ccc(Cl)c(Cl)c1 ZINC000003612710 194340906 /nfs/dbraw/zinc/34/09/06/194340906.db2.gz SOTJWZZGBLRYKU-LIKPIUCQSA-N -1 3 463.320 4.530 50 0 JJAAHM COC(=O)[C@]([N-]c1ccc(OC(F)(F)Cl)cc1)(NC(=O)c1ccccc1Cl)C(F)(F)F ZINC000003616931 194341427 /nfs/dbraw/zinc/34/14/27/194341427.db2.gz QZKYXCJLTWLRNB-INIZCTEOSA-N -1 3 487.208 4.781 50 0 JJAAHM O=C1N[C@H](c2ccc(-c3ccc(Cl)cc3)o2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000004163808 194381930 /nfs/dbraw/zinc/38/19/30/194381930.db2.gz PPVREXQSNPWRNV-WAOWUJCRSA-N -1 3 464.827 4.704 50 0 JJAAHM COc1cc(OC)nc(Oc2ccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(C)c2)n1 ZINC000004106773 194378432 /nfs/dbraw/zinc/37/84/32/194378432.db2.gz QUOWEEBNPXTLGK-UHFFFAOYSA-N -1 3 457.552 4.693 50 0 JJAAHM C[C@H]1Oc2ccc(NCc3nc(=O)c4c(-c5ccccc5Cl)csc4[n-]3)cc2NC1=O ZINC000009909393 195020383 /nfs/dbraw/zinc/02/03/83/195020383.db2.gz ARDNWQSLUMHYSY-LLVKDONJSA-N -1 3 452.923 4.637 50 0 JJAAHM O=c1nc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)[n-]c2scc(-c3ccccc3)c21 ZINC000009912520 195022074 /nfs/dbraw/zinc/02/20/74/195022074.db2.gz PXJAWZAQNRZSTA-UHFFFAOYSA-N -1 3 498.655 4.514 50 0 JJAAHM CCOC(=O)C(=Cc1cc(Cl)c(OC)c(OCC)c1)c1nc(=O)c2c(C)c(C)sc2[n-]1 ZINC000009882753 195010911 /nfs/dbraw/zinc/01/09/11/195010911.db2.gz YCLOPVADGTVAFD-ZSOIEALJSA-N -1 3 462.955 4.766 50 0 JJAAHM Cc1ccc([C@H](NC(=O)CC[N-]S(=O)(=O)c2ccccc2C(F)(F)F)c2ccccc2)cc1 ZINC000009884438 195013230 /nfs/dbraw/zinc/01/32/30/195013230.db2.gz MTUXIGWUWWVKHE-HSZRJFAPSA-N -1 3 476.520 4.588 50 0 JJAAHM COc1ccc(C)cc1-n1nnnc1S[C@H](C)c1nc(=O)c2c(-c3cccs3)csc2[n-]1 ZINC000009957011 195036853 /nfs/dbraw/zinc/03/68/53/195036853.db2.gz YZTYWIYWXPENSO-GFCCVEGCSA-N -1 3 482.616 4.859 50 0 JJAAHM O=C1c2ccccc2N[C@H](c2ccc([O-])c(Br)c2)N1c1ccc2c(c1)OCCO2 ZINC000012609028 195053306 /nfs/dbraw/zinc/05/33/06/195053306.db2.gz HZFQIRHKKVIWJJ-NRFANRHFSA-N -1 3 453.292 4.697 50 0 JJAAHM CC(C)CCNC(=O)CSc1nc2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2o1 ZINC000012742243 195101429 /nfs/dbraw/zinc/10/14/29/195101429.db2.gz VQBANUIVBKKUJY-UHFFFAOYSA-N -1 3 468.000 4.536 50 0 JJAAHM Cc1cccc(NC(=O)CN(C)Cc2nc(=O)c3c(-c4ccc(Cl)cc4)csc3[n-]2)c1C ZINC000012757644 195109079 /nfs/dbraw/zinc/10/90/79/195109079.db2.gz IVTUCIQAXVRNIT-UHFFFAOYSA-N -1 3 466.994 4.992 50 0 JJAAHM Cc1sc2[n-]c(CN(C)CC(=O)Nc3cccc(C)c3C)nc(=O)c2c1-c1ccc(C)cc1 ZINC000012771851 195118242 /nfs/dbraw/zinc/11/82/42/195118242.db2.gz CYJHUZGYKNQXGA-UHFFFAOYSA-N -1 3 460.603 4.956 50 0 JJAAHM Cc1noc(C)c1CCC(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000012807680 195142544 /nfs/dbraw/zinc/14/25/44/195142544.db2.gz LJCUKGXIABSAGL-UHFFFAOYSA-N -1 3 468.362 4.970 50 0 JJAAHM Cn1nc(C(F)(F)F)c2cc(C(=O)[N-]c3ncn(Cc4ccc(Cl)c(Cl)c4)n3)sc21 ZINC000020616180 195187848 /nfs/dbraw/zinc/18/78/48/195187848.db2.gz XESAOBCSYNVARB-UHFFFAOYSA-N -1 3 475.283 4.853 50 0 JJAAHM O=C([O-])[C@H](c1c[nH]c2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000020677785 195202824 /nfs/dbraw/zinc/20/28/24/195202824.db2.gz ASRHRLGXDJLHTM-SANMLTNESA-N -1 3 461.512 4.979 50 0 JJAAHM COc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1 ZINC000020713646 195205460 /nfs/dbraw/zinc/20/54/60/195205460.db2.gz WTIQJLANOHFSTR-MHZLTWQESA-N -1 3 455.558 4.709 50 0 JJAAHM COc1ccccc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1 ZINC000020733306 195211523 /nfs/dbraw/zinc/21/15/23/195211523.db2.gz OMKANQQIKQFVGY-HHHXNRCGSA-N -1 3 471.557 4.703 50 0 JJAAHM COc1ccc(N2C(=O)c3[n-]nc(-c4cccc(OC)c4)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000020745379 195215123 /nfs/dbraw/zinc/21/51/23/195215123.db2.gz QUJBRRBDZICBMM-VWLOTQADSA-N -1 3 457.486 4.558 50 0 JJAAHM COc1ccc(N2C(=O)c3n[n-]c(-c4cccc(OC)c4)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000020745379 195215125 /nfs/dbraw/zinc/21/51/25/195215125.db2.gz QUJBRRBDZICBMM-VWLOTQADSA-N -1 3 457.486 4.558 50 0 JJAAHM CCOC([O-])=NC(=O)COC(=O)c1c2ccccc2nc2c1CCCC2=Cc1ccc(OC)cc1 ZINC000020869005 195235509 /nfs/dbraw/zinc/23/55/09/195235509.db2.gz HIGUUJNHGPKEMK-OBGWFSINSA-N -1 3 474.513 4.550 50 0 JJAAHM CCOC(=O)[N-]C(=O)COC(=O)c1c2ccccc2nc2c1CCCC2=Cc1ccc(OC)cc1 ZINC000020869005 195235513 /nfs/dbraw/zinc/23/55/13/195235513.db2.gz HIGUUJNHGPKEMK-OBGWFSINSA-N -1 3 474.513 4.550 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(N4CCCCC4)nc(C)n3)cc2)cc1C ZINC000021794864 195321980 /nfs/dbraw/zinc/32/19/80/195321980.db2.gz HEYFIJXJPPGVBI-UHFFFAOYSA-N -1 3 467.595 4.637 50 0 JJAAHM COC(=O)c1ccc(Cl)c([N-]C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)c1 ZINC000058565388 195380151 /nfs/dbraw/zinc/38/01/51/195380151.db2.gz DQPIOEKORIREBC-UHFFFAOYSA-N -1 3 456.886 4.827 50 0 JJAAHM CC(=O)c1ccc(N2CCN([C@@H](C(=O)[O-])c3c4ccccc4[nH]c3-c3ccccc3)CC2)cc1 ZINC000012324209 518351380 /nfs/dbraw/zinc/35/13/80/518351380.db2.gz RDNZEFNIOHBIBT-HHHXNRCGSA-N -1 3 453.542 4.985 50 0 JJAAHM CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)cc1 ZINC000064941715 519043194 /nfs/dbraw/zinc/04/31/94/519043194.db2.gz GXQJNZWJNTZJKP-LJQANCHMSA-N -1 3 488.610 4.753 50 0 JJAAHM CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(Cl)cc2)cc1 ZINC000016711595 519049272 /nfs/dbraw/zinc/04/92/72/519049272.db2.gz RCVLCXATELFIOA-XGHQBKJUSA-N -1 3 454.876 4.741 50 0 JJAAHM CC(C)C[C@H](C)N1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2C(=O)[O-])CC1 ZINC000033078687 519313274 /nfs/dbraw/zinc/31/32/74/519313274.db2.gz YFBDKZXDJZQXPB-KRWDZBQOSA-N -1 3 488.426 4.956 50 0 JJAAHM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCC([NH+]4CCCCC4)CC3)cc2C(=O)[O-])cc1 ZINC000021885994 519838793 /nfs/dbraw/zinc/83/87/93/519838793.db2.gz ILTCUTKHKKMUQP-UHFFFAOYSA-N -1 3 485.650 4.764 50 0 JJAAHM CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1[O-] ZINC000016115569 520633020 /nfs/dbraw/zinc/63/30/20/520633020.db2.gz PGQWNKIINMQMSO-YVLHZVERSA-N -1 3 491.363 4.537 50 0 JJAAHM CCCCSc1nnc2c(n1)O[C@@]1([N-]c3ccccc3-2)C(=O)Nc2ccc(Br)cc21 ZINC000002914641 520981469 /nfs/dbraw/zinc/98/14/69/520981469.db2.gz WYDKKIHOXPNVNL-OAQYLSRUSA-N -1 3 484.379 4.803 50 0 biogenic JJAAHM CCOC(=O)c1sc2[n-]c(C(=Cc3cnn(-c4ccccc4)c3)c3ccccn3)nc(=O)c2c1C ZINC000016694772 521617768 /nfs/dbraw/zinc/61/77/68/521617768.db2.gz PGLJVHBIKVJYQD-UYRXBGFRSA-N -1 3 483.553 4.639 50 0 JJAAHM COc1cc(C=C2SC(=O)[N-]C2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000033441564 521970956 /nfs/dbraw/zinc/97/09/56/521970956.db2.gz JDQFEWGLCACXRQ-IDUWFGFVSA-N -1 3 492.391 4.903 50 0 JJAAHM COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=S)N[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000012512227 522869437 /nfs/dbraw/zinc/86/94/37/522869437.db2.gz OCWLHAADMHZYDD-QGZVFWFLSA-N -1 3 453.347 4.590 50 0 JJAAHM COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc(Br)c1[O-] ZINC000001271797 522938630 /nfs/dbraw/zinc/93/86/30/522938630.db2.gz VXZHSUPYQOJGBW-HXUWFJFHSA-N -1 3 493.313 4.723 50 0 JJAAHM COc1ccc(-c2csc3[n-]c(CN(CC(C)C)C[C@H](O)Cc4ccccc4)nc(=O)c23)cc1 ZINC000036206270 523172739 /nfs/dbraw/zinc/17/27/39/523172739.db2.gz PQAVMHNMGWIILN-OAQYLSRUSA-N -1 3 477.630 4.722 50 0 JJAAHM COCCCN(Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[n-]1)C[C@@H](O)c1ccccc1 ZINC000036206420 523270535 /nfs/dbraw/zinc/27/05/35/523270535.db2.gz PUEPFHGQGQUIOY-OAQYLSRUSA-N -1 3 484.021 4.877 50 0 JJAAHM CN(Cc1ccccc1F)C(=O)/C=C\c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1 ZINC000033530530 523365529 /nfs/dbraw/zinc/36/55/29/523365529.db2.gz FWTLKPUREMQYOM-QINSGFPZSA-N -1 3 458.942 4.952 50 0 JJAAHM Cc1ccc(C)c(NC(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)c1 ZINC000033114130 524144112 /nfs/dbraw/zinc/14/41/12/524144112.db2.gz QJDDIMAZSUVSMM-UHFFFAOYSA-N -1 3 453.543 4.958 50 0 JJAAHM Cc1ccccc1[C@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1C(=S)NCc1ccccc1 ZINC000046085306 525433116 /nfs/dbraw/zinc/43/31/16/525433116.db2.gz OMIAJWPOZQJIFQ-XMMPIXPASA-N -1 3 478.643 4.592 50 0 JJAAHM Cc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C ZINC000089646970 525527169 /nfs/dbraw/zinc/52/71/69/525527169.db2.gz JOMPHHFAOPTPKG-UHFFFAOYSA-N -1 3 464.653 4.513 50 0 JJAAHM COc1cccc(-c2csc3[n-]c(CN(C[C@@H](O)COc4ccccc4C)C(C)C)nc(=O)c23)c1 ZINC000036207895 525717355 /nfs/dbraw/zinc/71/73/55/525717355.db2.gz HWOKBWCHPBMJGO-HXUWFJFHSA-N -1 3 493.629 4.619 50 0 JJAAHM COc1cccc(-c2nc(CSc3nc4c(nc[n-]c4=O)n3-c3ccc(C)cc3)c(C)o2)c1OC ZINC000012462145 525724703 /nfs/dbraw/zinc/72/47/03/525724703.db2.gz XJHBPGOJTJZVHD-UHFFFAOYSA-N -1 3 489.557 4.690 50 0 biogenic,in-vitro JJAAHM COc1cccc(-c2nc3ccccc3c(=O)n2[N-]C(=O)COc2ccc(Cl)cc2Cl)c1 ZINC000027528020 525728413 /nfs/dbraw/zinc/72/84/13/525728413.db2.gz KRTZBQMASDNYIQ-UHFFFAOYSA-N -1 3 470.312 4.528 50 0 JJAAHM Cc1ccc([C@H](CN2CCOCC2)NCc2nc(=O)c3c(-c4ccccc4Cl)csc3[n-]2)cc1 ZINC000022800409 525953336 /nfs/dbraw/zinc/95/33/36/525953336.db2.gz YEOPJIBQCUODDI-QFIPXVFZSA-N -1 3 495.048 4.777 50 0 JJAAHM Cc1csc(-c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3F)cn2CC(=O)N2CCCCC2)n1 ZINC000033307739 526300233 /nfs/dbraw/zinc/30/02/33/526300233.db2.gz VKBDQCHFRCSCPN-UHFFFAOYSA-N -1 3 497.017 4.526 50 0 JJAAHM Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-][C@H]3CCCc4ccccc43)s2)c1NC(=O)C1CC1 ZINC000033306647 526459124 /nfs/dbraw/zinc/45/91/24/526459124.db2.gz KEGSXWRMNCBGBT-RPAADVPWSA-N -1 3 483.615 4.919 50 0 JJAAHM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccccc3Cl)c(C)n2C)sc1C(=O)N1CCCCC1 ZINC000065036014 526562310 /nfs/dbraw/zinc/56/23/10/526562310.db2.gz GSQDKNYHMOWCAI-UHFFFAOYSA-N -1 3 493.054 4.846 50 0 JJAAHM Cn1c2cc(Cl)c(S(=O)(=O)[N-]C[C@H](c3ccc(Cl)cc3)C3CCCC3)cc2oc1=O ZINC000012428008 527094421 /nfs/dbraw/zinc/09/44/21/527094421.db2.gz IURBGAHCZVKFSY-INIZCTEOSA-N -1 3 469.390 4.691 50 0 JJAAHM O=C1S/C(=C/c2ccc([O-])c(I)c2)C(=O)N1c1cccc(Cl)c1 ZINC000033293778 527102610 /nfs/dbraw/zinc/10/26/10/527102610.db2.gz LJKXZFWQUUDWDL-VGOFMYFVSA-N -1 3 457.676 4.891 50 0 JJAAHM O=C(Nc1cc(Cl)ccc1[O-])c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 ZINC000018210044 527113566 /nfs/dbraw/zinc/11/35/66/527113566.db2.gz PEELRISEZIZPNW-KZULUSFZSA-N -1 3 480.830 4.883 50 0 aggregator JJAAHM O=C([N-]c1ccccc1F)c1nnc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)s1 ZINC000033272955 527423664 /nfs/dbraw/zinc/42/36/64/527423664.db2.gz SOZKPRMDVHXOMD-UHFFFAOYSA-N -1 3 489.370 4.712 50 0 JJAAHM COC(=O)c1c([N-]C(=O)c2c(C)onc2-c2ccccc2Cl)sc2c1[C@H](C(=O)OC)CC2 ZINC000000643695 553724913 /nfs/dbraw/zinc/72/49/13/553724913.db2.gz DNNHQNXRPUNTJK-GFCCVEGCSA-N -1 3 474.922 4.607 50 0 JJAAHM Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cncc(Br)c4)ccc3[O-])nc2c1 ZINC000000679643 553752748 /nfs/dbraw/zinc/75/27/48/553752748.db2.gz GPDPSMOIAFJLAR-UHFFFAOYSA-N -1 3 483.347 4.793 50 0 JJAAHM COC(=O)[C@@]([N-]c1ccc(OC(F)(F)F)cc1)(NC(=O)c1ccccc1Cl)C(F)(F)F ZINC000002192087 554087477 /nfs/dbraw/zinc/08/74/77/554087477.db2.gz WLORRNDRJMHILK-MRXNPFEDSA-N -1 3 470.753 4.512 50 0 JJAAHM CCOC(=O)[C@]([N-]c1ccc(Cl)c(Cl)c1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F ZINC000002272531 554127609 /nfs/dbraw/zinc/12/76/09/554127609.db2.gz SSGUVUROUFOFGJ-SFHVURJKSA-N -1 3 465.255 4.666 50 0 JJAAHM CCOC(=O)[C@@]([N-]c1ccc(F)c(Cl)c1)(NC(=O)c1ccccc1Cl)C(F)(F)F ZINC000002322658 554147881 /nfs/dbraw/zinc/14/78/81/554147881.db2.gz CKMYNBBYXQAFTG-QGZVFWFLSA-N -1 3 453.219 4.796 50 0 JJAAHM O=c1cc(CSCc2nc(=O)c3c(-c4ccc(Cl)cc4)csc3[n-]2)nc2sccn21 ZINC000002651835 554267718 /nfs/dbraw/zinc/26/77/18/554267718.db2.gz RSXSPOHHHUURDT-UHFFFAOYSA-N -1 3 473.004 4.808 50 0 JJAAHM CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1n[n-]c(COc2ccc(Cl)cc2)n1 ZINC000002652961 554268828 /nfs/dbraw/zinc/26/88/28/554268828.db2.gz RBDHVRZWQUBGNQ-UHFFFAOYSA-N -1 3 480.999 4.623 50 0 JJAAHM 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CCCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCC(=O)N3Cc2ccccc2)cc1 ZINC000008840691 554740006 /nfs/dbraw/zinc/74/00/06/554740006.db2.gz UNJGOUAYYUVHIG-UHFFFAOYSA-N -1 3 450.560 4.756 50 0 JJAAHM CCOC(=O)c1c([N-][C@@](NC(=O)CC)(C(=O)OC)C(F)(F)F)sc(CC)c1-c1ccccc1 ZINC000008854913 554750591 /nfs/dbraw/zinc/75/05/91/554750591.db2.gz SIPAUEIPTMBYGF-NRFANRHFSA-N -1 3 486.512 4.524 50 0 JJAAHM CC(=O)[C@@H]1C(=C([O-])c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009013762 554865212 /nfs/dbraw/zinc/86/52/12/554865212.db2.gz GTXSJEFBMPBIQJ-PAHOUZJPSA-N -1 3 468.940 4.902 50 0 JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1ccc(Br)cc1 ZINC000009019358 554866770 /nfs/dbraw/zinc/86/67/70/554866770.db2.gz JZDBCNWYNNNJMC-NJYVYQBISA-N -1 3 467.294 4.639 50 0 JJAAHM COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(F)ccc4[O-])c3[C@H]2c2cccc(OC)c2)cc1 ZINC000009124049 554915020 /nfs/dbraw/zinc/91/50/20/554915020.db2.gz ZGAKFULHDTVLJB-AREMUKBSSA-N -1 3 473.504 4.727 50 0 JJAAHM 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ZINC000012922216 556140787 /nfs/dbraw/zinc/14/07/87/556140787.db2.gz YPNZFQNLENOFEU-UHFFFAOYSA-N -1 3 488.226 4.814 50 0 JJAAHM O=C([N-]c1ccc(F)cc1Cl)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 ZINC000012937920 556151991 /nfs/dbraw/zinc/15/19/91/556151991.db2.gz LSGKSWHOBRRKKI-UHFFFAOYSA-N -1 3 450.944 4.540 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(OC[C@H]4CCCO4)cc3)c2)cc1 ZINC000024777259 556155195 /nfs/dbraw/zinc/15/51/95/556155195.db2.gz PZBGCPQAQXMEDD-HSZRJFAPSA-N -1 3 496.585 4.615 50 0 JJAAHM COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2ccccc2[N-]S(C)(=O)=O)cc1 ZINC000024890507 556162542 /nfs/dbraw/zinc/16/25/42/556162542.db2.gz CJXYTFDAUVTNLW-UHFFFAOYSA-N -1 3 463.559 4.786 50 0 JJAAHM Cc1cc(C)c(NC(=O)CN(C)Cc2nc(=O)c3c(-c4ccc(F)cc4)csc3[n-]2)c(C)c1 ZINC000012971344 556163118 /nfs/dbraw/zinc/16/31/18/556163118.db2.gz VLCQDEZZNXIXKZ-UHFFFAOYSA-N -1 3 464.566 4.786 50 0 JJAAHM COc1ccc(-c2csc(N3N=C4c5ccc(OC)cc5CC[C@@H]4[C@@]3([O-])C(F)(F)F)n2)cc1 ZINC000016957605 556188538 /nfs/dbraw/zinc/18/85/38/556188538.db2.gz VAOSKJPQOBLOMY-PGRDOPGGSA-N -1 3 475.492 4.865 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1C ZINC000017010251 556199711 /nfs/dbraw/zinc/19/97/11/556199711.db2.gz KTINBHKFIGAYFZ-UHFFFAOYSA-N -1 3 470.616 4.554 50 0 JJAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1 ZINC000013010094 556201845 /nfs/dbraw/zinc/20/18/45/556201845.db2.gz MRFDSEHACBZSRG-UHFFFAOYSA-N -1 3 462.579 4.694 50 0 JJAAHM Cc1cc(N2CCCCC2)nc(Nc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)n1 ZINC000017013724 556203905 /nfs/dbraw/zinc/20/39/05/556203905.db2.gz JMCMXMPKCBKYTE-UHFFFAOYSA-N -1 3 457.987 4.973 50 0 JJAAHM Cc1cc(N(C)C)nc(Nc2ccc([N-]S(=O)(=O)c3ccc4cccc5c4c3CC5)cc2)n1 ZINC000017013846 556203936 /nfs/dbraw/zinc/20/39/36/556203936.db2.gz PBEHEYWZVKKZFW-UHFFFAOYSA-N -1 3 459.575 4.647 50 0 JJAAHM O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc([O-])c(-c2nc3ccccc3s2)c1 ZINC000017201243 556240463 /nfs/dbraw/zinc/24/04/63/556240463.db2.gz LLTISGDEKVFZER-UHFFFAOYSA-N -1 3 458.948 4.735 50 0 JJAAHM CCOC(=O)c1sc2[n-]c([C@@H](C)N(C)Cc3ccc(Cl)cc3Cl)nc(=O)c2c1C ZINC000013039881 556241651 /nfs/dbraw/zinc/24/16/51/556241651.db2.gz YEPHURCSXSSSKM-LLVKDONJSA-N -1 3 454.379 4.970 50 0 JJAAHM CCOC(=O)c1sc2[n-]c([C@H](C)N(C)Cc3ccc(Cl)cc3Cl)nc(=O)c2c1C ZINC000013039882 556241698 /nfs/dbraw/zinc/24/16/98/556241698.db2.gz YEPHURCSXSSSKM-NSHDSACASA-N -1 3 454.379 4.970 50 0 JJAAHM COc1cccc([C@H](C[N-]S(=O)(=O)c2ccc(F)c(F)c2)c2c[nH]c3ccccc32)c1OC ZINC000013042376 556249303 /nfs/dbraw/zinc/24/93/03/556249303.db2.gz HSJRAMHXGRTMBF-IBGZPJMESA-N -1 3 472.513 4.574 50 0 JJAAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000017859518 556269090 /nfs/dbraw/zinc/26/90/90/556269090.db2.gz PCGMEDOSPGFPJK-BDTNDASRSA-N -1 3 452.869 4.539 50 0 JJAAHM C[C@@H](NC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1)c1ccc(F)cc1 ZINC000017916750 556271396 /nfs/dbraw/zinc/27/13/96/556271396.db2.gz STQPLKQPOWVWCC-CYBMUJFWSA-N -1 3 450.894 4.910 50 0 JJAAHM CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000018085254 556285498 /nfs/dbraw/zinc/28/54/98/556285498.db2.gz PRCFAYVJKTVJGO-GVAUOCQISA-N -1 3 476.504 4.674 50 0 JJAAHM O=C(COc1ccc(Cl)cc1Cl)[N-]n1c(=O)c2ccccc2nc1-c1ccc(F)cc1 ZINC000027528045 556290001 /nfs/dbraw/zinc/29/00/01/556290001.db2.gz SINJWMDJQRXIIF-UHFFFAOYSA-N -1 3 458.276 4.659 50 0 JJAAHM CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)[N-]c2nnc(Cc3ccccc3)s2)ccc1Cl ZINC000013120808 556334492 /nfs/dbraw/zinc/33/44/92/556334492.db2.gz ZUNVPEFHLAIMIO-UHFFFAOYSA-N -1 3 499.017 4.860 50 0 JJAAHM Cc1nc([N-]C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)sc1-c1nc(-c2ccccc2)no1 ZINC000031813892 556406807 /nfs/dbraw/zinc/40/68/07/556406807.db2.gz GONJSYAPWCBXJX-UHFFFAOYSA-N -1 3 487.497 4.847 50 0 JJAAHM CCC(=O)Nc1ccc([C@@H](C)NC(=O)c2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc2[O-])cc1 ZINC000031826593 556408384 /nfs/dbraw/zinc/40/83/84/556408384.db2.gz JUSPWWAFMFVXOW-MRXNPFEDSA-N -1 3 491.544 4.501 50 0 JJAAHM C[C@@H](c1nc(-c2ccc(Cl)cc2)no1)N1CCN(Cn2nc(-c3cccs3)[n-]c2=S)CC1 ZINC000032911750 556536013 /nfs/dbraw/zinc/53/60/13/556536013.db2.gz QWMJAXKPEXWOHY-AWEZNQCLSA-N -1 3 488.042 4.709 50 0 JJAAHM Cc1ccc(-n2c(=O)[n-]c(=O)c3c2NC(C2CCCCC2)=NC3(C(F)(F)F)C(F)(F)F)cc1 ZINC000008681135 562951144 /nfs/dbraw/zinc/95/11/44/562951144.db2.gz ZQBLWFXLAVMIDB-UHFFFAOYSA-N -1 3 474.405 4.558 50 0 JJAAHM COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000008685550 562952512 /nfs/dbraw/zinc/95/25/12/562952512.db2.gz QCGPRAFFLKMLQO-UHFFFAOYSA-N -1 3 478.979 4.813 50 0 aggregator JJAAHM CC(C)c1cc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c([O-])c(C(C)C)c1 ZINC000008705722 569594159 /nfs/dbraw/zinc/59/41/59/569594159.db2.gz NNSPHHYBKMHXKO-UHFFFAOYSA-N -1 3 495.023 4.801 50 0 JJAAHM CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000057289900 569595640 /nfs/dbraw/zinc/59/56/40/569595640.db2.gz BVMDJPYFXGRGRF-SANMLTNESA-N -1 3 473.573 4.821 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCC([NH+]4CCCCC4)CC3)cc2C(=O)[O-])cc1C ZINC000033007412 569615457 /nfs/dbraw/zinc/61/54/57/569615457.db2.gz WMFCHCYGZQVGNG-UHFFFAOYSA-N -1 3 485.650 4.566 50 0 JJAAHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(Nc3cc(C)nc(N4CCCCC4)n3)cc2)cc1C ZINC000064802142 569631790 /nfs/dbraw/zinc/63/17/90/569631790.db2.gz TZFWZMFNQGHOFH-UHFFFAOYSA-N -1 3 481.622 4.945 50 0 JJAAHM CC(C)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCC(C)CC2)cc1 ZINC000064846527 569638756 /nfs/dbraw/zinc/63/87/56/569638756.db2.gz CAUICNKVMXPJKD-UHFFFAOYSA-N -1 3 497.661 4.539 50 0 JJAAHM CCN(CC)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(C)(C)CN3C(=O)C2CC2)c(C)c1 ZINC000065021338 569648406 /nfs/dbraw/zinc/64/84/06/569648406.db2.gz JUVGOXYWQVFMGC-UHFFFAOYSA-N -1 3 455.624 4.676 50 0 JJAAHM CCc1nc(-c2ccc(-c3noc(C[N-]S(=O)(=O)c4ccc(Cl)cc4)n3)cc2)cs1 ZINC000065032310 569652178 /nfs/dbraw/zinc/65/21/78/569652178.db2.gz JJYRZUPDMZAZRL-UHFFFAOYSA-N -1 3 460.968 4.554 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCN(Cc4cc(F)ccc4F)C3=O)cc2)cc1 ZINC000034737554 569654596 /nfs/dbraw/zinc/65/45/96/569654596.db2.gz ZQXLEVUDBQWREZ-UHFFFAOYSA-N -1 3 471.529 4.906 50 0 JJAAHM CCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2)nc1 ZINC000065063503 569656850 /nfs/dbraw/zinc/65/68/50/569656850.db2.gz POZXHIDLNZRYDC-UHFFFAOYSA-N -1 3 453.564 4.821 50 0 JJAAHM CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)[N-]c2ccc(Br)cc2F)c1 ZINC000065116303 569666289 /nfs/dbraw/zinc/66/62/89/569666289.db2.gz PZHJPMAKBOTUGR-UHFFFAOYSA-N -1 3 496.358 4.873 50 0 JJAAHM CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)[N-]c2c(Cl)cc(OC)cc2OC)c1 ZINC000065116408 569666444 /nfs/dbraw/zinc/66/64/44/569666444.db2.gz BBLQXRKGEIMJGD-UHFFFAOYSA-N -1 3 493.969 4.642 50 0 JJAAHM COc1ccc(Cl)cc1NC(=O)CSc1nnc([N-]C(=O)c2cc(C)cs2)s1 ZINC000070635013 569695372 /nfs/dbraw/zinc/69/53/72/569695372.db2.gz DRAVFJUNSQXDQQ-UHFFFAOYSA-N -1 3 454.986 4.553 50 0 JJAAHM CCOC(=O)c1ccccc1Nc1c(-c2cc(Br)ccc2[O-])nc2cnccn21 ZINC000035616440 569705517 /nfs/dbraw/zinc/70/55/17/569705517.db2.gz NKVQVKWUUJMTJI-UHFFFAOYSA-N -1 3 453.296 4.785 50 0 JJAAHM CCOCCOc1nc(-c2ccccc2F)n(-c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)n1 ZINC000035807549 569711628 /nfs/dbraw/zinc/71/16/28/569711628.db2.gz HCZNQTYRSLNKIO-UHFFFAOYSA-N -1 3 496.564 4.598 50 0 JJAAHM CC[C@H]1Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2CN(Cc2ccc(F)cc2)C1=O ZINC000035886979 569720731 /nfs/dbraw/zinc/72/07/31/569720731.db2.gz QZKHQKZGAMRTGW-JOCHJYFZSA-N -1 3 488.968 4.980 50 0 JJAAHM COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1oc(CSc2ccccc2)cc(=O)c1[O-] ZINC000095474767 569724153 /nfs/dbraw/zinc/72/41/53/569724153.db2.gz RLJOWZIKGRNVRV-OAHLLOKOSA-N -1 3 450.434 4.750 50 0 JJAAHM CCc1ccc(N2C(=O)CS[C@H]2c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 ZINC000035912525 569727655 /nfs/dbraw/zinc/72/76/55/569727655.db2.gz DCMWHXMSJNDZAV-DEOSSOPVSA-N -1 3 468.600 4.837 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(N(C)C)c(CN(CC(C)C)C(=O)CC(C)(C)C)c2)cc1 ZINC000035944607 569732046 /nfs/dbraw/zinc/73/20/46/569732046.db2.gz YGBPFNUYZXYCIX-UHFFFAOYSA-N -1 3 489.682 4.983 50 0 JJAAHM O=C1C[C@@H](c2cc3c(c(Cl)c2)OCO3)c2c(ccc3c(=O)c(-c4ccc([O-])cc4)coc32)O1 ZINC000096222187 569739463 /nfs/dbraw/zinc/73/94/63/569739463.db2.gz PWOYQRFLROABMC-INIZCTEOSA-N -1 3 462.841 4.989 50 0 biogenic JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1ccc(Br)cc1 ZINC000100837924 569772025 /nfs/dbraw/zinc/77/20/25/569772025.db2.gz JZDBCNWYNNNJMC-NJDAHSKKSA-N -1 3 467.294 4.639 50 0 JJAAHM Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100923774 569776005 /nfs/dbraw/zinc/77/60/05/569776005.db2.gz FPNWRGDFUMDEGI-VSKRKVRLSA-N -1 3 463.331 4.809 50 0 JJAAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c1 ZINC000101029618 569779978 /nfs/dbraw/zinc/77/99/78/569779978.db2.gz MUXSDIFQXNKICF-BDTNDASRSA-N -1 3 479.330 4.509 50 0 JJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1OC ZINC000101025659 569780045 /nfs/dbraw/zinc/78/00/45/569780045.db2.gz FQBIEQVUWIYORW-AKFKNWHVSA-N -1 3 478.932 4.717 50 0 JJAAHM Cc1oncc1C(=O)Nc1ccc(Cl)c([N-]S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)c1 ZINC000039563673 569810791 /nfs/dbraw/zinc/81/07/91/569810791.db2.gz JIRPQCWXBZDLHO-UHFFFAOYSA-N -1 3 492.287 4.944 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1ccc(F)cc1 ZINC000102663115 569815279 /nfs/dbraw/zinc/81/52/79/569815279.db2.gz JOJPVLTWMUJQIU-PCCBWWKXSA-N -1 3 467.294 4.639 50 0 JJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1OC ZINC000102722253 569817307 /nfs/dbraw/zinc/81/73/07/569817307.db2.gz FQBIEQVUWIYORW-CQOQZXRMSA-N -1 3 478.932 4.717 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000102721521 569817379 /nfs/dbraw/zinc/81/73/79/569817379.db2.gz UCAUEEWOGIPRCQ-UODIDJSMSA-N -1 3 488.540 4.544 50 0 JJAAHM CCCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(O)cc2)cc1 ZINC000102724166 569817565 /nfs/dbraw/zinc/81/75/65/569817565.db2.gz DDAVAODKVWGTQY-DSNGMDLFSA-N -1 3 458.514 4.622 50 0 JJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000102729549 569817998 /nfs/dbraw/zinc/81/79/98/569817998.db2.gz ICACOPHHXSRWJD-TWJOJJKGSA-N -1 3 450.494 4.900 50 0 JJAAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)c(OC)c(OC)c3)C2)cc1 ZINC000102749862 569820848 /nfs/dbraw/zinc/82/08/48/569820848.db2.gz QPCVEGYIULORRM-JLCFBVMHSA-N -1 3 478.505 4.733 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1ccc(F)c(Br)c1 ZINC000102760865 569821953 /nfs/dbraw/zinc/82/19/53/569821953.db2.gz BKCRHPMTXGBVNX-PCCBWWKXSA-N -1 3 485.284 4.778 50 0 JJAAHM CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000226821087 570038831 /nfs/dbraw/zinc/03/88/31/570038831.db2.gz PRCFAYVJKTVJGO-ISJGIBHGSA-N -1 3 476.504 4.674 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2ccccc2)cc1 ZINC000229968385 570042791 /nfs/dbraw/zinc/04/27/91/570042791.db2.gz XCAQZBSZLIKKDG-YTFSRNRJSA-N -1 3 476.916 4.568 50 0 JJAAHM CCCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(O)cc2)cc1 ZINC000229979596 570042995 /nfs/dbraw/zinc/04/29/95/570042995.db2.gz DDAVAODKVWGTQY-ISJGIBHGSA-N -1 3 458.514 4.622 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000238901106 570047603 /nfs/dbraw/zinc/04/76/03/570047603.db2.gz KXBLFULCECQWAW-ZLNRFVROSA-N -1 3 493.357 4.817 50 0 JJAAHM COc1ccc(N2OC3=C([O-])N(c4ccc(Cl)c(F)c4)C(=O)[C@H]3[C@@H]2c2ccccc2)cc1 ZINC000239274844 570049908 /nfs/dbraw/zinc/04/99/08/570049908.db2.gz ASXVFWBECPQAOH-FKBYEOEOSA-N -1 3 452.869 4.539 50 0 JJAAHM O=C([O-])c1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)C2ON1c1ccccc1 ZINC000245239793 570057836 /nfs/dbraw/zinc/05/78/36/570057836.db2.gz CYGRNZCJXKWIRB-SDHSZQHLSA-N -1 3 464.477 4.589 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(OC)c2)cc1 ZINC000245325562 570064309 /nfs/dbraw/zinc/06/43/09/570064309.db2.gz FTVXESHJNBLTRS-UBFVSLLYSA-N -1 3 458.514 4.535 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(OC)ccc2OC)cc1 ZINC000245326382 570064649 /nfs/dbraw/zinc/06/46/49/570064649.db2.gz JSTRPIUJDBQWBQ-TWJOJJKGSA-N -1 3 488.540 4.544 50 0 JJAAHM COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccccc3)n2)cc1OC ZINC000252600190 570084919 /nfs/dbraw/zinc/08/49/19/570084919.db2.gz DODYLQRGDDZYEQ-UHFFFAOYSA-N -1 3 486.492 4.730 50 0 JJAAHM O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1ccccc1[O-] ZINC000253413525 570098260 /nfs/dbraw/zinc/09/82/60/570098260.db2.gz UZZUVXRVBYNFDV-VWLOTQADSA-N -1 3 455.514 4.706 50 0 JJAAHM O=C(N=c1[nH]c2ccccc2[nH]1)c1cccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2Cl)c1 ZINC000001050080 194009939 /nfs/dbraw/zinc/00/99/39/194009939.db2.gz HNFKQDZLTJQSAF-UHFFFAOYSA-N -1 3 494.882 4.710 50 0 JJAAHM O=C(CSc1nnc(-c2ccccc2[O-])n1-c1ccccc1)Nc1nc2ccccc2s1 ZINC000001058533 194011907 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CCOC(=O)c1cccc([N-]C(=O)c2sccc2S(=O)(=O)N(C)c2ccc(CC)cc2)c1 ZINC000044166369 521545663 /nfs/dbraw/zinc/54/56/63/521545663.db2.gz LIQDFSOQDQHYQG-UHFFFAOYSA-N -1 3 472.588 4.565 50 0 JJAAHM CCOC(=O)c1ccccc1NC(=O)N1CCC(c2nnc(C(=O)[N-]c3ccccc3F)s2)CC1 ZINC000033273161 521552976 /nfs/dbraw/zinc/55/29/76/521552976.db2.gz HRLKKIHCARGSCN-UHFFFAOYSA-N -1 3 497.552 4.518 50 0 JJAAHM CCOc1nc(-c2ccccc2F)n(-c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)n1 ZINC000016497193 521600945 /nfs/dbraw/zinc/60/09/45/521600945.db2.gz FJPSSILDILALEY-UHFFFAOYSA-N -1 3 472.929 4.926 50 0 JJAAHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(N(C)C(=O)c3ccc(Cl)cc3)cc2)cc1OC ZINC000048302814 522222044 /nfs/dbraw/zinc/22/20/44/522222044.db2.gz ZDJMWJVBZUBFAP-UHFFFAOYSA-N -1 3 474.966 4.743 50 0 JJAAHM COc1ccc(-c2cnn3c2nc(C)cc3C)cc1S(=O)(=O)[N-]Cc1ccccc1C(F)(F)F ZINC000033171430 523154539 /nfs/dbraw/zinc/15/45/39/523154539.db2.gz PZVYAINYRYSRJM-UHFFFAOYSA-N -1 3 490.507 4.519 50 0 JJAAHM COc1ccc(-c2csc3[n-]c(CN(CC(C)C)C[C@@H](O)COc4ccccc4)nc(=O)c23)cc1 ZINC000036207824 523173147 /nfs/dbraw/zinc/17/31/47/523173147.db2.gz OXRVNOQDLCMMEU-HXUWFJFHSA-N -1 3 493.629 4.558 50 0 JJAAHM COC(=O)COc1cc(-c2ccc(C)cc2)nc2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc21 ZINC000033292710 523215675 /nfs/dbraw/zinc/21/56/75/523215675.db2.gz XNWORAACPFMBFH-UHFFFAOYSA-N -1 3 492.553 4.571 50 0 JJAAHM COc1ccc(C(=O)Nc2ccc3nc(N4CCN(C5CCCCC5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000033260856 523755712 /nfs/dbraw/zinc/75/57/12/523755712.db2.gz JFDPCORFVZYJMY-UHFFFAOYSA-N -1 3 488.588 4.649 50 0 JJAAHM CCc1ccc(NC(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)cc1 ZINC000033273143 523979565 /nfs/dbraw/zinc/97/95/65/523979565.db2.gz MILKKXDDTUMXIH-UHFFFAOYSA-N -1 3 453.543 4.903 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCc4ccccc4)CC3)cc2)cc1C ZINC000033274606 524325714 /nfs/dbraw/zinc/32/57/14/524325714.db2.gz ZAZIRARHJDMJIC-UHFFFAOYSA-N -1 3 462.615 4.803 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(Oc3ccc(C(=O)NC[C@@H]4CCCO4)cn3)cc2)cc1C ZINC000065063582 524325735 /nfs/dbraw/zinc/32/57/35/524325735.db2.gz MNVJYGWMFLMFFD-QHCPKHFHSA-N -1 3 495.601 4.509 50 0 JJAAHM Cc1cccc(Cn2cnc([N-]C(=O)c3cc4nc(-c5ccc(F)cc5)cc(C(F)(F)F)n4n3)n2)c1 ZINC000002786827 524494566 /nfs/dbraw/zinc/49/45/66/524494566.db2.gz FVMFPKUHPBTMJO-UHFFFAOYSA-N -1 3 495.440 4.755 50 0 JJAAHM Cc1cccc(NC(=O)CN(C)Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[n-]2)c1C ZINC000016636761 524590815 /nfs/dbraw/zinc/59/08/15/524590815.db2.gz ZFXVCWYQCVENNZ-UHFFFAOYSA-N -1 3 466.994 4.992 50 0 JJAAHM COc1ccccc1NC(=O)c1ccc(OCc2nnc(C(=O)[N-]c3ccccc3F)s2)cc1 ZINC000033114330 524628463 /nfs/dbraw/zinc/62/84/63/524628463.db2.gz CZPCAYUAPBQKGJ-UHFFFAOYSA-N -1 3 478.505 4.769 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3)c(NC(=O)/C=C/c3ccccc3)c2)cc1 ZINC000015913248 524691294 /nfs/dbraw/zinc/69/12/94/524691294.db2.gz GHUURQWJWMDCIB-CXUHLZMHSA-N -1 3 477.586 4.748 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3)c(NC(=O)Cc3ccccc3C)c2)cc1 ZINC000012508107 524692739 /nfs/dbraw/zinc/69/27/39/524692739.db2.gz DKQVPMKNSHJGDZ-UHFFFAOYSA-N -1 3 479.602 4.586 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Sc3ccc(C(=O)NCCC(C)C)cn3)cc2)cc1 ZINC000033138399 525084201 /nfs/dbraw/zinc/08/42/01/525084201.db2.gz PNACXKPGKKWCFF-UHFFFAOYSA-N -1 3 485.631 4.818 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)cc1Cl ZINC000008961511 525087222 /nfs/dbraw/zinc/08/72/22/525087222.db2.gz LDZCRIDIBKGBRF-UHFFFAOYSA-N -1 3 458.923 4.840 50 0 JJAAHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 ZINC000016393836 525273021 /nfs/dbraw/zinc/27/30/21/525273021.db2.gz JYDBWGSXIVNHEL-UHFFFAOYSA-N -1 3 478.614 4.656 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCC(Cc4ccccc4)CC3)c(C)c2)cc1 ZINC000016399764 525302087 /nfs/dbraw/zinc/30/20/87/525302087.db2.gz GRCJUHDGKRCRMK-UHFFFAOYSA-N -1 3 492.641 4.964 50 0 JJAAHM Cc1ccc(S(=O)(=O)N2CCCc3cc([N-]S(=O)(=O)c4ccc(C)c(C)c4)ccc32)cc1 ZINC000008608715 525537760 /nfs/dbraw/zinc/53/77/60/525537760.db2.gz FAUGFTJVBGODPJ-UHFFFAOYSA-N -1 3 470.616 4.554 50 0 aggregator JJAAHM Cc1ccc(-c2csc3[n-]c(CN(Cc4ccco4)C[C@@H](O)COC(C)C)nc(=O)c23)c(C)c1 ZINC000036206449 525785992 /nfs/dbraw/zinc/78/59/92/525785992.db2.gz LPOZIMWHZACKPR-LJQANCHMSA-N -1 3 481.618 4.650 50 0 JJAAHM Cc1csc(-c2cc(S(=O)(=O)[N-]c3cc(F)ccc3Cl)cn2CC(=O)N2CCCCC2)n1 ZINC000033307788 526300180 /nfs/dbraw/zinc/30/01/80/526300180.db2.gz ZXWYKNGEDDWHFR-UHFFFAOYSA-N -1 3 497.017 4.526 50 0 JJAAHM O=C(NCc1ccccc1C(F)(F)F)[C@@H]1CC12CCN(Cc1ccc([O-])c(Cl)c1)CC2 ZINC000012454762 526743678 /nfs/dbraw/zinc/74/36/78/526743678.db2.gz CTIKTVNABLSNLJ-SFHVURJKSA-N -1 3 452.904 4.983 50 0 JJAAHM O=C(NCc1ccccc1C(F)(F)F)[C@H]1CC12CCN(Cc1ccc([O-])c(Cl)c1)CC2 ZINC000012454758 526744645 /nfs/dbraw/zinc/74/46/45/526744645.db2.gz CTIKTVNABLSNLJ-GOSISDBHSA-N -1 3 452.904 4.983 50 0 JJAAHM O=S(=O)([N-]C1CCN(Cc2ccccc2)CC1)c1ccc(-c2cnc(C3CCC3)o2)s1 ZINC000065004453 527210251 /nfs/dbraw/zinc/21/02/51/527210251.db2.gz KGNXDZBXFJQBCU-UHFFFAOYSA-N -1 3 457.621 4.614 50 0 JJAAHM O=S(=O)([N-]Cc1cccc(Br)c1)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000008619222 527232154 /nfs/dbraw/zinc/23/21/54/527232154.db2.gz HKRRCFCIXWQFFX-UHFFFAOYSA-N -1 3 467.288 4.663 50 0 aggregator JJAAHM O=S(=O)([N-]c1ccc(N2CCC(N[C@@H](c3ccccn3)C(F)(F)F)CC2)cc1)c1ccccc1 ZINC000014982112 527249762 /nfs/dbraw/zinc/24/97/62/527249762.db2.gz BMOHEGUVXSASNN-QHCPKHFHSA-N -1 3 490.551 4.744 50 0 JJAAHM O=C([N-]c1ccccc1F)c1nnc(C2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)s1 ZINC000033273138 527423209 /nfs/dbraw/zinc/42/32/09/527423209.db2.gz HYIBMKHTZCCTII-UHFFFAOYSA-N -1 3 459.934 4.994 50 0 JJAAHM COc1ccc(C(=O)NC(=S)Nc2ccc([O-])c(-c3nc4cc(C)c(C)cc4o3)c2)cc1OC ZINC000000881569 553818162 /nfs/dbraw/zinc/81/81/62/553818162.db2.gz RFZLSNCVAZISKP-UHFFFAOYSA-N -1 3 477.542 4.961 50 0 JJAAHM O=C1c2ccccc2C([N-]S(=O)(=O)c2ccc(Br)cc2)=CC1=Nc1ccccc1 ZINC000000944477 553878623 /nfs/dbraw/zinc/87/86/23/553878623.db2.gz XMLSJRPAMCZRMD-LKUDQCMESA-N -1 3 467.344 4.819 50 0 JJAAHM CC(=O)Oc1cc(C(=O)Nc2cc(Cl)ccc2[O-])cc(C(=O)Nc2cc(Cl)ccc2O)c1 ZINC000001175375 553926052 /nfs/dbraw/zinc/92/60/52/553926052.db2.gz ZBOWBKNHDUXZNN-UHFFFAOYSA-N -1 3 475.284 4.835 50 0 JJAAHM COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc(Br)c1[O-] ZINC000001271796 553939495 /nfs/dbraw/zinc/93/94/95/553939495.db2.gz VXZHSUPYQOJGBW-FQEVSTJZSA-N -1 3 493.313 4.723 50 0 JJAAHM CCc1cc(=O)oc2c(C)c(OC(=O)[C@@H]([N-]S(=O)(=O)c3ccc(C)cc3)c3ccccc3)ccc12 ZINC000002095734 554040244 /nfs/dbraw/zinc/04/02/44/554040244.db2.gz RMSAITZEKICTGS-VWLOTQADSA-N -1 3 491.565 4.597 50 0 biogenic JJAAHM CCOC(=O)[C@@]([N-]c1ccc(F)c(Cl)c1)(NC(=O)c1ccccc1OCC)C(F)(F)F ZINC000002187976 554084282 /nfs/dbraw/zinc/08/42/82/554084282.db2.gz HTLJYJOQPGBENZ-LJQANCHMSA-N -1 3 462.827 4.541 50 0 JJAAHM COc1ccc(N2C(=O)/C(=C/c3cc(Br)c([O-])c(OC)c3)SC2=S)cc1 ZINC000002189007 554084598 /nfs/dbraw/zinc/08/45/98/554084598.db2.gz QKRBHIYBTYSANR-DHDCSXOGSA-N -1 3 452.351 4.578 50 0 JJAAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)Nc2ccc3ccccc3c2)c(OC)c1)C(F)(F)F ZINC000002300659 554139285 /nfs/dbraw/zinc/13/92/85/554139285.db2.gz MEKNJNYVMBSRQJ-JOCHJYFZSA-N -1 3 462.424 4.805 50 0 JJAAHM Cc1nn2c(COc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3)nnc2c2ccccc12 ZINC000002431574 554205265 /nfs/dbraw/zinc/20/52/65/554205265.db2.gz LBUPHARJUVKHTE-UHFFFAOYSA-N -1 3 479.949 4.619 50 0 JJAAHM O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[n-]1)Nc1ccc(OC(F)(F)F)cc1 ZINC000002717807 554302841 /nfs/dbraw/zinc/30/28/41/554302841.db2.gz NTQOALGINMDHLF-UHFFFAOYSA-N -1 3 495.870 4.804 50 0 JJAAHM CC[C@@H](C)OC(=O)c1c([N-]C(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CCCC2 ZINC000002768953 554335062 /nfs/dbraw/zinc/33/50/62/554335062.db2.gz APUCLIPDKHJTEG-LLVKDONJSA-N -1 3 463.510 4.518 50 0 JJAAHM Cc1ccccc1Cn1cnc([N-]C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)n1 ZINC000002786787 554344834 /nfs/dbraw/zinc/34/48/34/554344834.db2.gz XOIMAGMAERUQKO-UHFFFAOYSA-N -1 3 495.440 4.755 50 0 JJAAHM O=C(CSc1nnc(-c2ccccc2[O-])n1-c1ccccc1)Nc1nnc(-c2ccccc2)s1 ZINC000002875958 554398650 /nfs/dbraw/zinc/39/86/50/554398650.db2.gz PCAWJOGKLOWHTL-UHFFFAOYSA-N -1 3 486.582 4.889 50 0 JJAAHM CCCCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(C(C)C)cc3)cc2c1[O-] ZINC000006296722 554528084 /nfs/dbraw/zinc/52/80/84/554528084.db2.gz YXIIXRYCQSHEGZ-UHFFFAOYSA-N -1 3 483.634 4.739 50 0 JJAAHM O=c1/c(=C\c2cc(Cl)ccc2[O-])sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000008442895 554592480 /nfs/dbraw/zinc/59/24/80/554592480.db2.gz VJNUBIOTQHLVMY-XXMKCSCWSA-N -1 3 470.981 4.678 50 0 JJAAHM CC(C)COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1 ZINC000008961074 554837479 /nfs/dbraw/zinc/83/74/79/554837479.db2.gz KHMBTKFEZKDPKH-UHFFFAOYSA-N -1 3 452.532 4.905 50 0 JJAAHM CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)c(C)c1 ZINC000008961505 554837894 /nfs/dbraw/zinc/83/78/94/554837894.db2.gz KCVUDZXIUBANMY-UHFFFAOYSA-N -1 3 479.558 4.835 50 0 JJAAHM O=C(Nc1cc(Br)ccc1[O-])c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F ZINC000008995175 554855568 /nfs/dbraw/zinc/85/55/68/554855568.db2.gz SJYAHBZSMSHSIC-IUODEOHRSA-N -1 3 471.233 4.857 50 0 JJAAHM CCCCNC(=O)N([O-])[C@H]1N(NC(=O)Nc2cccc3ccccc32)C(=S)SC1(C)C ZINC000009144786 554936595 /nfs/dbraw/zinc/93/65/95/554936595.db2.gz GXWMDZWTISWPBR-QGZVFWFLSA-N -1 3 461.613 4.516 50 0 JJAAHM CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cc(Br)ccc1[O-] ZINC000009234617 555008146 /nfs/dbraw/zinc/00/81/46/555008146.db2.gz HJGIVHWEMMHNTL-UHFFFAOYSA-N -1 3 487.301 4.581 50 0 JJAAHM Cc1cc([O-])c(-c2n[nH]c3c2[C@@H](c2ccc(Cl)c(Cl)c2)N(CCCO)C3=O)cc1Cl ZINC000009243017 555017873 /nfs/dbraw/zinc/01/78/73/555017873.db2.gz FLEAHTUWABXCPI-HXUWFJFHSA-N -1 3 466.752 4.979 50 0 JJAAHM CS(=O)(=O)[N-]c1ccc(C(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)cc1 ZINC000009245859 555022346 /nfs/dbraw/zinc/02/23/46/555022346.db2.gz FNACEUCZJJANBY-UHFFFAOYSA-N -1 3 479.992 4.951 50 0 JJAAHM COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(F)ccc4[O-])c3[C@@H]2c2ccc(F)cc2)cc1 ZINC000009293081 555068075 /nfs/dbraw/zinc/06/80/75/555068075.db2.gz YLXASBXVIKXBAZ-VWLOTQADSA-N -1 3 461.468 4.857 50 0 JJAAHM COc1ccc([C@@H]2c3c(-c4cc(Cl)c(C)cc4[O-])n[nH]c3C(=O)N2Cc2cccnc2)cc1 ZINC000009446403 555219348 /nfs/dbraw/zinc/21/93/48/555219348.db2.gz HRPWPFCPVYJYJA-XMMPIXPASA-N -1 3 460.921 4.893 50 0 JJAAHM CC(C)(C)C(=O)[C@@H]1C(=C([O-])c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009463153 555232913 /nfs/dbraw/zinc/23/29/13/555232913.db2.gz MTUGUASJOORVTR-UBRKHCEVSA-N -1 3 477.564 4.670 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)Cc3ccc(N4CCCC4=O)cc3)c2)c(C)c1 ZINC000009467480 555244843 /nfs/dbraw/zinc/24/48/43/555244843.db2.gz IUSGQNCLERCEPT-UHFFFAOYSA-N -1 3 491.613 4.721 50 0 JJAAHM Cc1cccc(C)c1OCc1nnc(SCC(=O)[N-]C(=O)c2cccs2)n1-c1ccccc1 ZINC000009470655 555253768 /nfs/dbraw/zinc/25/37/68/555253768.db2.gz DLBDMZCWNUGRRC-UHFFFAOYSA-N -1 3 478.599 4.573 50 0 JJAAHM CC(C)c1ccc(NC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccc(Cl)cc2)cc1 ZINC000009490154 555265216 /nfs/dbraw/zinc/26/52/16/555265216.db2.gz RBNPQBNFMQBXFQ-UHFFFAOYSA-N -1 3 453.955 4.616 50 0 JJAAHM CC(C)c1ccc(NC(=O)CSc2nc3n[n-]cc3c(=O)n2-c2ccc(Cl)cc2)cc1 ZINC000009490154 555265218 /nfs/dbraw/zinc/26/52/18/555265218.db2.gz RBNPQBNFMQBXFQ-UHFFFAOYSA-N -1 3 453.955 4.616 50 0 JJAAHM Cc1ccc(NC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2cccc(Cl)c2C)cc1Cl ZINC000009495647 555280229 /nfs/dbraw/zinc/28/02/29/555280229.db2.gz ZOEPDHWYJSKBOO-UHFFFAOYSA-N -1 3 474.373 4.763 50 0 JJAAHM Cc1ccc(NC(=O)CSc2nc3n[n-]cc3c(=O)n2-c2cccc(Cl)c2C)cc1Cl ZINC000009495647 555280230 /nfs/dbraw/zinc/28/02/30/555280230.db2.gz ZOEPDHWYJSKBOO-UHFFFAOYSA-N -1 3 474.373 4.763 50 0 JJAAHM COc1c(C)cc(S(=O)(=O)[N-]c2cccc(-c3ccc(N4CCCCC4)nn3)c2)c(C)c1C ZINC000009529528 555323740 /nfs/dbraw/zinc/32/37/40/555323740.db2.gz GVLQBBYYEDJWFC-UHFFFAOYSA-N -1 3 466.607 4.869 50 0 JJAAHM COc1ccc2c(CNCc3cccc(OC)c3OC)c(C(=O)[O-])n(Cc3ccc(F)cc3)c2c1 ZINC000009532555 555327464 /nfs/dbraw/zinc/32/74/64/555327464.db2.gz FSUJFTQRVZEQQJ-UHFFFAOYSA-N -1 3 478.520 4.843 50 0 JJAAHM COC(=O)c1c2c(sc1NC(=O)CSc1nnc([N-]c3ccccc3F)s1)CCCC2 ZINC000013147723 555347060 /nfs/dbraw/zinc/34/70/60/555347060.db2.gz PMALOEZEOUMKPV-UHFFFAOYSA-N -1 3 478.596 4.879 50 0 JJAAHM O=C(Nc1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)c1ccc(OCc2cscn2)cc1 ZINC000009643266 555356256 /nfs/dbraw/zinc/35/62/56/555356256.db2.gz SYOYEWYYKSJBMW-UHFFFAOYSA-N -1 3 483.546 4.914 50 0 JJAAHM O=C(COc1ccccc1Cl)Nc1cc(S(=O)(=O)[N-]c2ccccc2F)ccc1Cl ZINC000009579492 555383118 /nfs/dbraw/zinc/38/31/18/555383118.db2.gz BPNZAEMVDCQNQR-UHFFFAOYSA-N -1 3 469.321 4.951 50 0 JJAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(NC(=O)c3cccc(N(C)C)c3)c2)c1 ZINC000009669532 555383957 /nfs/dbraw/zinc/38/39/57/555383957.db2.gz KFLDWFIHDPCQPH-UHFFFAOYSA-N -1 3 488.407 4.877 50 0 JJAAHM CCc1noc(C)c1C(=O)[N-]c1cc(S(=O)(=O)N(CC)CC)ccc1Oc1ccc(F)cc1 ZINC000009671429 555390861 /nfs/dbraw/zinc/39/08/61/555390861.db2.gz OWEAIYCSXJZMPA-UHFFFAOYSA-N -1 3 475.542 4.760 50 0 JJAAHM CN(Cc1ccco1)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-][C@@H]2CCCc3ccccc32)c1 ZINC000009591633 555405529 /nfs/dbraw/zinc/40/55/29/555405529.db2.gz CYXMRSABGXXVCE-OAQYLSRUSA-N -1 3 458.967 4.561 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)c3[n-]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2cccnc2)cc1 ZINC000009679467 555406273 /nfs/dbraw/zinc/40/62/73/555406273.db2.gz FNEPPUCSXVYGGI-VWLOTQADSA-N -1 3 468.513 4.797 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)c3n[n-]c(-c4ccc(OCC)cc4)c3[C@@H]2c2cccnc2)cc1 ZINC000009679467 555406276 /nfs/dbraw/zinc/40/62/76/555406276.db2.gz FNEPPUCSXVYGGI-VWLOTQADSA-N -1 3 468.513 4.797 50 0 JJAAHM CSc1nnc2c(n1)O[C@H](c1cc([O-])ccc1Br)Nc1ccc(Br)cc1-2 ZINC000009601801 555427146 /nfs/dbraw/zinc/42/71/46/555427146.db2.gz JDRMPGVKQYNAPY-OAHLLOKOSA-N -1 3 496.184 4.994 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c(C)c1 ZINC000009708670 555433592 /nfs/dbraw/zinc/43/35/92/555433592.db2.gz DVWVKIVDCGZAJI-UHFFFAOYSA-N -1 3 476.645 4.616 50 0 JJAAHM O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000009723878 555455928 /nfs/dbraw/zinc/45/59/28/555455928.db2.gz ANUCFWHZWJHZMK-UHFFFAOYSA-N -1 3 468.506 4.920 50 0 JJAAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000013513267 555484302 /nfs/dbraw/zinc/48/43/02/555484302.db2.gz ICACOPHHXSRWJD-NXCFDTQHSA-N -1 3 450.494 4.900 50 0 JJAAHM COc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C([O-])=C2ON1c1ccccc1 ZINC000013513800 555484803 /nfs/dbraw/zinc/48/48/03/555484803.db2.gz YWWIZTJUVAVILE-VSKRKVRLSA-N -1 3 479.330 4.509 50 0 JJAAHM CCOC(=O)c1sc2[n-]c([C@@H](C)Sc3ncnc4sc5c(c43)CCC5)nc(=O)c2c1C ZINC000009832072 555534959 /nfs/dbraw/zinc/53/49/59/555534959.db2.gz AXJOUGUOCWQRJY-SNVBAGLBSA-N -1 3 472.617 4.816 50 0 JJAAHM COc1ccc(C2=NN(c3nc(-c4ccco4)cc(C(F)(F)F)n3)[C@]([O-])(C(F)(F)F)C2)cc1 ZINC000013642998 555548470 /nfs/dbraw/zinc/54/84/70/555548470.db2.gz CMYRTGXFZGBWED-GOSISDBHSA-N -1 3 472.345 4.629 50 0 JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)c(Cl)c1)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1 ZINC000013647969 555552334 /nfs/dbraw/zinc/55/23/34/555552334.db2.gz RIXOAKFJWKYCBV-NJDAHSKKSA-N -1 3 455.297 4.750 50 0 JJAAHM Cc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)c1 ZINC000010078024 555616152 /nfs/dbraw/zinc/61/61/52/555616152.db2.gz GBEVCKOVWBLKQC-UHFFFAOYSA-N -1 3 493.354 4.715 50 0 JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1F)ON(c1ccccc1)[C@H]2c1ccc(F)c(Br)c1 ZINC000013788387 555620110 /nfs/dbraw/zinc/62/01/10/555620110.db2.gz IQVSGJGTBVUQAH-QHAWAJNXSA-N -1 3 485.284 4.778 50 0 JJAAHM CCOC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1 ZINC000013936254 555648888 /nfs/dbraw/zinc/64/88/88/555648888.db2.gz IVXZXTWXRHBYFA-UHFFFAOYSA-N -1 3 469.588 4.781 50 0 JJAAHM CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1 ZINC000010253000 555661436 /nfs/dbraw/zinc/66/14/36/555661436.db2.gz DLUKQSORYDYMJB-UHFFFAOYSA-N -1 3 452.557 4.644 50 0 JJAAHM CCc1ccccc1NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000020154368 555673815 /nfs/dbraw/zinc/67/38/15/555673815.db2.gz SXOFQLZKWYCPQN-SFHVURJKSA-N -1 3 493.448 4.601 50 0 JJAAHM O=C(Nc1ccc(Cl)cc1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000020154353 555673881 /nfs/dbraw/zinc/67/38/81/555673881.db2.gz QMNKKDWOAXWPJW-INIZCTEOSA-N -1 3 499.839 4.692 50 0 JJAAHM Cc1c(C(=O)Nc2ccc(C)cc2C)sc2[n-]c(CSc3nnc(NC4CC4)s3)nc(=O)c12 ZINC000014199196 555730754 /nfs/dbraw/zinc/73/07/54/555730754.db2.gz ZWTFPFZHSJRUIH-UHFFFAOYSA-N -1 3 498.659 4.880 50 0 JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(C(F)(F)F)cc1)ON(c1ccccc1)[C@@H]2c1ccc(F)cc1 ZINC000011666521 555797234 /nfs/dbraw/zinc/79/72/34/555797234.db2.gz MYICIAJQICEUGR-NJDAHSKKSA-N -1 3 456.395 4.896 50 0 JJAAHM O=C(COc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000014361007 555799310 /nfs/dbraw/zinc/79/93/10/555799310.db2.gz OXPQRMVWPWTBIV-UHFFFAOYSA-N -1 3 468.428 4.663 50 0 JJAAHM Cc1nc(Nc2ccc([N-]S(=O)(=O)c3ccccc3Cl)cc2)cc(N2CCCCC2)n1 ZINC000021794869 555856455 /nfs/dbraw/zinc/85/64/55/555856455.db2.gz KHHMBGRSUFNTGW-UHFFFAOYSA-N -1 3 457.987 4.973 50 0 JJAAHM CCOC(=O)c1sc([N-]C(=O)c2cc(-c3ccc(C)c(F)c3)on2)c(C(=O)OCC)c1C ZINC000011916926 555868052 /nfs/dbraw/zinc/86/80/52/555868052.db2.gz XYKOEWPVCHQDLY-UHFFFAOYSA-N -1 3 460.483 4.765 50 0 JJAAHM C[C@@H](Sc1nc2sccc2c(=O)n1C)c1nc(=O)c2c(-c3cccs3)csc2[n-]1 ZINC000022150879 555881942 /nfs/dbraw/zinc/88/19/42/555881942.db2.gz UIJYHKPLFMXCRE-SECBINFHSA-N -1 3 458.615 4.875 50 0 JJAAHM COc1ccccc1CNC(=O)[C@@H](C)SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000015491256 555911157 /nfs/dbraw/zinc/91/11/57/555911157.db2.gz CNGLJMBETDEEPV-OAHLLOKOSA-N -1 3 465.600 4.598 50 0 JJAAHM O=S(=O)([N-]Cc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1)c1ccc(F)c(F)c1 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/nfs/dbraw/zinc/01/83/69/556018369.db2.gz JLWIMKGGBTZRFN-JOCHJYFZSA-N -1 3 475.998 4.806 50 0 JJAAHM C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000012557214 556044671 /nfs/dbraw/zinc/04/46/71/556044671.db2.gz NFBJRCQNKJYFED-QGZVFWFLSA-N -1 3 490.610 4.941 50 0 JJAAHM COc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000015898082 556062342 /nfs/dbraw/zinc/06/23/42/556062342.db2.gz DEWDHTHQKPCXEG-UHFFFAOYSA-N -1 3 486.977 4.656 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3)c(NC(=O)/C=C/c3cccc(F)c3)c2)cc1 ZINC000012573303 556074160 /nfs/dbraw/zinc/07/41/60/556074160.db2.gz PPUPUHKGKDWVBY-VGOFMYFVSA-N -1 3 495.576 4.887 50 0 JJAAHM COc1ccc(C2=NN(C(=O)CSc3n[n-]c(-c4cccs4)n3)[C@H](c3ccco3)C2)cc1 ZINC000012577457 556076446 /nfs/dbraw/zinc/07/64/46/556076446.db2.gz FXXAEGMCLAGCQL-KRWDZBQOSA-N -1 3 465.560 4.605 50 0 JJAAHM CN(CCOc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000024390892 556130537 /nfs/dbraw/zinc/13/05/37/556130537.db2.gz 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50 0 JJAAHM Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[n-]2)c1 ZINC000013024020 556213953 /nfs/dbraw/zinc/21/39/53/556213953.db2.gz DXJXFRIUYNKZLG-CQSZACIVSA-N -1 3 453.955 4.911 50 0 JJAAHM C[C@@H]1CN(CCOc2ccc(-c3n[nH]cc3-c3ccc(Br)cc3)c([O-])c2)C[C@H](C)O1 ZINC000017112550 556217625 /nfs/dbraw/zinc/21/76/25/556217625.db2.gz RYOAGJPHIMOKPB-IYBDPMFKSA-N -1 3 472.383 4.700 50 0 JJAAHM Cc1ccccc1NC(=O)c1nc2ccccc2nc1C=C([O-])C(=O)Nc1cccc(Cl)c1C ZINC000025574198 556222216 /nfs/dbraw/zinc/22/22/16/556222216.db2.gz NACNZGQYFNRZHQ-UHFFFAOYSA-N -1 3 472.932 4.903 50 0 JJAAHM O=S(=O)([N-]c1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1ccc2c(c1)CCCC2 ZINC000017170165 556231399 /nfs/dbraw/zinc/23/13/99/556231399.db2.gz BCQFNCRIQBSKCQ-UHFFFAOYSA-N -1 3 488.656 4.569 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccc(OC)cc2)cc1 ZINC000018007487 556275620 /nfs/dbraw/zinc/27/56/20/556275620.db2.gz XTRQVPHRWLJOLA-PFBJBMPXSA-N -1 3 480.520 4.908 50 0 JJAAHM COC(=O)c1cc(C)sc1NC(=S)Nc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000018024780 556277622 /nfs/dbraw/zinc/27/76/22/556277622.db2.gz GQWHUCRDUFHUCX-UHFFFAOYSA-N -1 3 475.617 4.761 50 0 JJAAHM COc1ccc(Br)cc1[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C([O-])=C2ON1c1ccccc1 ZINC000018043869 556279370 /nfs/dbraw/zinc/27/93/70/556279370.db2.gz MOLRWMHDRADDEH-BDTNDASRSA-N -1 3 497.320 4.648 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000018144684 556294012 /nfs/dbraw/zinc/29/40/12/556294012.db2.gz WUMVUHCFLQCRAE-BDTNDASRSA-N -1 3 497.320 4.648 50 0 JJAAHM Cc1c(C(=O)NCCSCc2ccc(C)cc2)sc2[n-]c(Cc3ccccc3)nc(=O)c12 ZINC000018202325 556309196 /nfs/dbraw/zinc/30/91/96/556309196.db2.gz CJYGFEJMEOUALU-UHFFFAOYSA-N -1 3 463.628 4.855 50 0 JJAAHM C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1n[n-]c(-c2cccs2)n1)c1ccccc1 ZINC000013120658 556333502 /nfs/dbraw/zinc/33/35/02/556333502.db2.gz SWICAPJSJSXYTB-OAHLLOKOSA-N -1 3 463.588 4.755 50 0 JJAAHM COc1c(C)cnc(CN2CCN([C@H](C(=O)[O-])c3c4ccccc4[nH]c3-c3ccccc3)CC2)c1C ZINC000031808749 556405601 /nfs/dbraw/zinc/40/56/01/556405601.db2.gz GLYWENJUFAKNJD-MHZLTWQESA-N -1 3 484.600 4.799 50 0 JJAAHM COc1cc(-c2nc3c(s2)CN([C@H](C(=O)[O-])c2c[nH]c4ccccc42)CC3)cc(OC)c1OC ZINC000031816106 556407490 /nfs/dbraw/zinc/40/74/90/556407490.db2.gz XJVCLVTYPRSAIG-QFIPXVFZSA-N -1 3 479.558 4.501 50 0 JJAAHM CCOC(=O)c1c([N-]C(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)sc2c1CCCC2 ZINC000008592899 562943281 /nfs/dbraw/zinc/94/32/81/562943281.db2.gz JCCITQKQEWTOBU-UHFFFAOYSA-N -1 3 456.520 4.728 50 0 JJAAHM COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000057312242 569596258 /nfs/dbraw/zinc/59/62/58/569596258.db2.gz JTNXFYXJRQTFPV-SANMLTNESA-N -1 3 473.573 4.740 50 0 JJAAHM C[C@H](Sc1nnc(N2CCCC2)n1Cc1ccco1)c1nc(=O)c2c(-c3ccco3)csc2[n-]1 ZINC000008723876 569599419 /nfs/dbraw/zinc/59/94/19/569599419.db2.gz VILAUFINPBRECI-AWEZNQCLSA-N -1 3 494.602 4.931 50 0 JJAAHM COc1ccc(-c2nc([N-]C(=O)c3cnn(-c4cccc(Cl)c4)c3C(F)(F)F)n[nH]2)c(OC)c1 ZINC000062590070 569612320 /nfs/dbraw/zinc/61/23/20/569612320.db2.gz UCAIWURMFLBZEA-UHFFFAOYSA-N -1 3 492.845 4.599 50 0 JJAAHM Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-]Cc3ccccc3Cl)s2)c1NC(=O)C1CC1 ZINC000033306595 569622613 /nfs/dbraw/zinc/62/26/13/569622613.db2.gz LLWILWJRGPGYMV-CSKARUKUSA-N -1 3 477.995 4.695 50 0 JJAAHM CCN(CC)c1cc(Nc2ccc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3)cc2)nc(C)n1 ZINC000033326881 569624143 /nfs/dbraw/zinc/62/41/43/569624143.db2.gz MSXSJYANAVZGGC-UHFFFAOYSA-N -1 3 476.002 4.838 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(C)nc(N4CCCC4)n3)cc2)c(C)c1C ZINC000064802121 569631941 /nfs/dbraw/zinc/63/19/41/569631941.db2.gz XXJCQQLYGCZXCU-UHFFFAOYSA-N -1 3 467.595 4.555 50 0 JJAAHM O=C(NC1CCCCC1)N1CCc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3F)ccc21 ZINC000064862288 569639575 /nfs/dbraw/zinc/63/95/75/569639575.db2.gz XEMNPTDCFLQWJW-UHFFFAOYSA-N -1 3 451.951 4.685 50 0 JJAAHM Cc1ccc(-c2nc3ccccc3n2CC[N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000064888031 569641831 /nfs/dbraw/zinc/64/18/31/569641831.db2.gz SSOUMCIXGJZIEP-UHFFFAOYSA-N -1 3 476.421 4.814 50 0 JJAAHM CCCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c1)NC(=O)CCC2=O ZINC000065011111 569648141 /nfs/dbraw/zinc/64/81/41/569648141.db2.gz XEIQATOAQQWQFV-UHFFFAOYSA-N -1 3 480.590 4.601 50 0 JJAAHM CCN(CC)C(=O)c1sc(-c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3F)c(C)n2C)nc1C ZINC000065036571 569653674 /nfs/dbraw/zinc/65/36/74/569653674.db2.gz GPMYDJQZYJTGJL-UHFFFAOYSA-N -1 3 499.033 4.841 50 0 JJAAHM CCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)nc1 ZINC000065063442 569656667 /nfs/dbraw/zinc/65/66/67/569656667.db2.gz SAIMJIGIJGCXPB-UHFFFAOYSA-N -1 3 453.564 4.821 50 0 JJAAHM COCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C(C)C)cc3)cc2)nc1 ZINC000065063527 569656809 /nfs/dbraw/zinc/65/68/09/569656809.db2.gz XARHNIWRSCJFJV-UHFFFAOYSA-N -1 3 483.590 4.564 50 0 JJAAHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(Oc3ncccc3C(=O)NC3CCC3)cc2)c1 ZINC000065074556 569657141 /nfs/dbraw/zinc/65/71/41/569657141.db2.gz PUFZRJKWATZYCK-UHFFFAOYSA-N -1 3 451.548 4.574 50 0 JJAAHM O=S(=O)([N-]CCc1ccc(Cl)cc1)c1cc(-c2nc(-c3cccc(F)c3)no2)cs1 ZINC000065098037 569661658 /nfs/dbraw/zinc/66/16/58/569661658.db2.gz IXVRLMMDCYMPJC-UHFFFAOYSA-N -1 3 463.943 4.779 50 0 JJAAHM CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)[N-]c2ccc(Cl)cc2F)c1 ZINC000065116372 569666398 /nfs/dbraw/zinc/66/63/98/569666398.db2.gz MZJFDTSYCOMVSR-UHFFFAOYSA-N -1 3 451.907 4.764 50 0 JJAAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1[O-])C[C@H](c1ccccc1OC)N2 ZINC000065298608 569670834 /nfs/dbraw/zinc/67/08/34/569670834.db2.gz VZQPHMYFOYVPIZ-LJQANCHMSA-N -1 3 457.958 4.527 50 0 biogenic JJAAHM O=C([O-])c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 ZINC000035351704 569681773 /nfs/dbraw/zinc/68/17/73/569681773.db2.gz KJZMNYXRTYALDE-NJDAHSKKSA-N -1 3 483.307 4.743 50 0 JJAAHM COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cccc(C(C)C)c3)[n-]c(=O)c2C1 ZINC000067291408 569685456 /nfs/dbraw/zinc/68/54/56/569685456.db2.gz MPCDHNFXJGWCSP-UHFFFAOYSA-N -1 3 478.618 4.603 50 0 JJAAHM O=c1nc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[n-]c2scc(-c3ccccc3)c21 ZINC000084564659 569709466 /nfs/dbraw/zinc/70/94/66/569709466.db2.gz FXQZTLPWXGYEDM-UHFFFAOYSA-N -1 3 470.520 4.993 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc([C@@H]3SCC(=O)N3c3ccc(C)c(C)c3)cc2)cc1 ZINC000035912501 569727551 /nfs/dbraw/zinc/72/75/51/569727551.db2.gz XMBBFHAXRJWGSD-DEOSSOPVSA-N -1 3 468.600 4.891 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(N(C)C)c(CN(C(C)=O)[C@@H](C)c3ccccc3)c2)cc1 ZINC000035944127 569731746 /nfs/dbraw/zinc/73/17/46/569731746.db2.gz OEVGOURZYBHESU-IBGZPJMESA-N -1 3 481.618 4.672 50 0 JJAAHM COC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 ZINC000096562220 569740996 /nfs/dbraw/zinc/74/09/96/569740996.db2.gz URIATMOGSRWHIQ-UHFFFAOYSA-N -1 3 483.329 4.673 50 0 JJAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)N1 ZINC000036008081 569747756 /nfs/dbraw/zinc/74/77/56/569747756.db2.gz REFPUEIFRXQLPG-HACGYAERSA-N -1 3 495.811 4.670 50 0 JJAAHM O=C([O-])[C@H](c1c[nH]c2cc(CO)ccc21)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000036354680 569771578 /nfs/dbraw/zinc/77/15/78/569771578.db2.gz KDNUTHRKLSWMMA-SXOMAYOGSA-N -1 3 490.003 4.847 50 0 JJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc(Br)c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000100933770 569776466 /nfs/dbraw/zinc/77/64/66/569776466.db2.gz DTCMDRMUZCKVQO-VSKRKVRLSA-N -1 3 479.330 4.509 50 0 JJAAHM CCOCCOc1nc(-c2ccc(F)cc2)n(-c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)n1 ZINC000037385094 569786058 /nfs/dbraw/zinc/78/60/58/569786058.db2.gz MVMJZZFIPUKIIL-UHFFFAOYSA-N -1 3 496.564 4.598 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(-n3nc(OC(C)C)nc3-c3ccccc3F)cc2)cc1 ZINC000037385356 569786181 /nfs/dbraw/zinc/78/61/81/569786181.db2.gz XGZUVCODKIHKRY-UHFFFAOYSA-N -1 3 466.538 4.970 50 0 JJAAHM CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000101180026 569786327 /nfs/dbraw/zinc/78/63/27/569786327.db2.gz ROGZTUDBUVLFII-SDHSZQHLSA-N -1 3 476.504 4.674 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1 ZINC000101190027 569786606 /nfs/dbraw/zinc/78/66/06/569786606.db2.gz HTJTWHGBPTWKES-PCCBWWKXSA-N -1 3 456.395 4.896 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000101268020 569788562 /nfs/dbraw/zinc/78/85/62/569788562.db2.gz OVBRODNAMZDVAL-WXFUMESZSA-N -1 3 478.932 4.717 50 0 JJAAHM CSc1nnc(CCC[N-]S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)n1C1CCCC1 ZINC000040005767 569813586 /nfs/dbraw/zinc/81/35/86/569813586.db2.gz MYHKNDISXSLANZ-UHFFFAOYSA-N -1 3 482.981 4.698 50 0 JJAAHM O=C([C@H]1CCCC[C@@H]1c1nc2ccccc2s1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000040024466 569814141 /nfs/dbraw/zinc/81/41/41/569814141.db2.gz VKMSTNPUPAEMLU-ROUUACIJSA-N -1 3 489.688 4.601 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cccc(Br)c1 ZINC000102717436 569817206 /nfs/dbraw/zinc/81/72/06/569817206.db2.gz DSKQGJXZLGUQBV-PCCBWWKXSA-N -1 3 467.294 4.639 50 0 JJAAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)c1 ZINC000102721598 569817382 /nfs/dbraw/zinc/81/73/82/569817382.db2.gz ODNYNGYVSPLJMG-JIMJEQGWSA-N -1 3 450.494 4.900 50 0 JJAAHM COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000102739049 569818944 /nfs/dbraw/zinc/81/89/44/569818944.db2.gz BWJOUYSEFHXRDJ-TWJOJJKGSA-N -1 3 466.493 4.605 50 0 JJAAHM O=C(NCCc1ccc2ccccc2n1)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000040150183 569819448 /nfs/dbraw/zinc/81/94/48/569819448.db2.gz ASZAOCYIWUIKOD-UHFFFAOYSA-N -1 3 465.962 4.662 50 0 JJAAHM Cc1cc(Cl)c(C)c(S(=O)(=O)[N-]Cc2cccc(NC(=O)N3CCCC3)c2)c1Cl ZINC000040155815 569821064 /nfs/dbraw/zinc/82/10/64/569821064.db2.gz QQGNYSSNJYNZBS-UHFFFAOYSA-N -1 3 456.395 4.716 50 0 JJAAHM COc1ccc(Br)cc1[C@@H]1[C@H]2C(=O)N(c3ccccc3C)C([O-])=C2ON1c1ccccc1 ZINC000102759032 569821600 /nfs/dbraw/zinc/82/16/00/569821600.db2.gz AIBHKCYLLCQTEJ-DNVJHFABSA-N -1 3 493.357 4.817 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)c(Cl)c1)ON(c1ccccc1)[C@@H]2c1cccc(O)c1 ZINC000136596607 569864691 /nfs/dbraw/zinc/86/46/91/569864691.db2.gz LTZLHLVQLXADCU-PWRODBHTSA-N -1 3 455.297 4.750 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1cc(Cl)cc(Cl)c1)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1 ZINC000136597768 569864711 /nfs/dbraw/zinc/86/47/11/569864711.db2.gz RYLMNLLUZMAHIX-PWRODBHTSA-N -1 3 455.297 4.750 50 0 JJAAHM N=C1S/C(=C\c2ccc(-c3ccc4c(c3)C(=O)[N-]C4=O)o2)C(=O)N1c1ccc(Br)cc1 ZINC000169303490 569868227 /nfs/dbraw/zinc/86/82/27/569868227.db2.gz ULBOWKXOFOTCMU-NLDKGBHCSA-N -1 3 494.326 4.648 50 0 in-vitro JJAAHM [O-]C(c1ccccc1)=C1[C@@H](c2cccc(Oc3ccccc3)c2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000170591598 569872764 /nfs/dbraw/zinc/87/27/64/569872764.db2.gz QUSHGXPSJCXDML-MZKRTTBSSA-N -1 3 472.488 4.748 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1ccc(OC(F)(F)F)cc1 ZINC000226832034 570038672 /nfs/dbraw/zinc/03/86/72/570038672.db2.gz HRROAIDPKJDDAX-PCCBWWKXSA-N -1 3 472.394 4.775 50 0 JJAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)N1 ZINC000229873387 570041568 /nfs/dbraw/zinc/04/15/68/570041568.db2.gz REFPUEIFRXQLPG-RVSPLBMKSA-N -1 3 495.811 4.670 50 0 JJAAHM CCOc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1cccc(Br)c1 ZINC000230027667 570043725 /nfs/dbraw/zinc/04/37/25/570043725.db2.gz ILRRTUNBFQAYMI-YTFSRNRJSA-N -1 3 493.357 4.899 50 0 JJAAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(SC)cc2)cc1 ZINC000239358365 570051225 /nfs/dbraw/zinc/05/12/25/570051225.db2.gz NCVJUURNGMHNGL-TZRRMPRUSA-N -1 3 460.555 4.858 50 0 JJAAHM O=C([O-])c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)C2ON1c1ccccc1 ZINC000245239792 570057876 /nfs/dbraw/zinc/05/78/76/570057876.db2.gz CYGRNZCJXKWIRB-GVAUOCQISA-N -1 3 464.477 4.589 50 0 JJAAHM [O-]c1ccc2ccccc2c1CN=Nc1nc(Nc2ccc3ccccc3c2)nc(N2CCOCC2)n1 ZINC000252615620 570086561 /nfs/dbraw/zinc/08/65/61/570086561.db2.gz JTQGAKFTICAKNA-UHFFFAOYSA-N -1 3 491.555 4.910 50 0 JJAAHM CCOC(=O)c1cnn(-c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)c1C(F)(F)F ZINC000001027117 194005063 /nfs/dbraw/zinc/00/50/63/194005063.db2.gz HKMXAIVWUULJOI-UHFFFAOYSA-N -1 3 473.860 4.522 50 0 in-vitro JJAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(C)c(C)c2)N3)N1 ZINC000001018971 194004136 /nfs/dbraw/zinc/00/41/36/194004136.db2.gz DZPFFNRILRVXFC-URLQWDBASA-N -1 3 489.420 4.633 50 0 JJAAHM CCOc1cc(-c2cc(I)c([O-])c(OC)c2)cc(=O)c2c(C)oc(C)c21 ZINC000001106318 194025584 /nfs/dbraw/zinc/02/55/84/194025584.db2.gz ZAPOQLOXMCWMPI-UHFFFAOYSA-N -1 3 466.271 4.794 50 0 biogenic JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)cc1 ZINC000001113628 194028718 /nfs/dbraw/zinc/02/87/18/194028718.db2.gz HPEXBDCGMLDULU-UHFFFAOYSA-N -1 3 459.365 4.740 50 0 JJAAHM CCOC(=O)c1c(C)c(C(=O)N(CC)CC)sc1[N-]C(=O)c1c(C)onc1-c1ccccc1 ZINC000001200215 194068418 /nfs/dbraw/zinc/06/84/18/194068418.db2.gz CTQYOSVMYMBINZ-UHFFFAOYSA-N -1 3 469.563 4.931 50 0 JJAAHM Cc1ccc(C(C)C)c(OCC(=O)[N-]n2c(=O)c3ccccc3nc2C(Cl)(Cl)Cl)c1 ZINC000001301692 194082887 /nfs/dbraw/zinc/08/28/87/194082887.db2.gz AJVCHDJRQLHJQI-UHFFFAOYSA-N -1 3 468.768 4.804 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2c(Br)cc(Br)c3cccnc32)cc1 ZINC000001508356 194126528 /nfs/dbraw/zinc/12/65/28/194126528.db2.gz QOBCKJQCOVTSGL-UHFFFAOYSA-N -1 3 456.159 4.869 50 0 JJAAHM CCOC(=O)[C@]([O-])(c1ccc(N(C)C(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1)C(F)(F)F ZINC000001873268 194151749 /nfs/dbraw/zinc/15/17/49/194151749.db2.gz DPOQQNBXOKIWPY-LJQANCHMSA-N -1 3 480.266 4.592 50 0 JJAAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1cccc(Cl)c1)Nc1ccccc1C(F)(F)F ZINC000003033173 194213328 /nfs/dbraw/zinc/21/33/28/194213328.db2.gz GITBQTQJBOUOCQ-UHFFFAOYSA-N -1 3 479.871 4.512 50 0 JJAAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1cccc(Cl)c1)Nc1ccccc1C(F)(F)F ZINC000003033173 194213329 /nfs/dbraw/zinc/21/33/29/194213329.db2.gz GITBQTQJBOUOCQ-UHFFFAOYSA-N -1 3 479.871 4.512 50 0 JJAAHM O=C(CSc1nc(-c2cc(Br)ccc2[O-])n[nH]1)Nc1ccc(OC(F)(F)F)cc1 ZINC000009235457 194621698 /nfs/dbraw/zinc/62/16/98/194621698.db2.gz UILFIKPNDPTZDA-UHFFFAOYSA-N -1 3 489.273 4.569 50 0 JJAAHM O=C(CSc1n[nH]c(-c2cc(Br)ccc2[O-])n1)Nc1ccc(OC(F)(F)F)cc1 ZINC000009235457 194621699 /nfs/dbraw/zinc/62/16/99/194621699.db2.gz UILFIKPNDPTZDA-UHFFFAOYSA-N -1 3 489.273 4.569 50 0 JJAAHM Cc1ccc(-c2csc3[n-]c(CSc4nnc(NC[C@H]5CCCO5)s4)nc(=O)c23)s1 ZINC000012763325 195112310 /nfs/dbraw/zinc/11/23/10/195112310.db2.gz BJOMNOPMEMTBTD-LLVKDONJSA-N -1 3 477.662 4.756 50 0 JJAAHM O=C(CN1CCC(C(=O)Nc2ccccc2[O-])CC1)N1c2ccccc2SC[C@H]1c1ccccc1 ZINC000012815271 195146603 /nfs/dbraw/zinc/14/66/03/195146603.db2.gz KUMVCZJGQYHKEK-DEOSSOPVSA-N -1 3 487.625 4.923 50 0 JJAAHM CCN(CC(=O)Nc1c(F)cccc1F)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[n-]1 ZINC000012873342 195164697 /nfs/dbraw/zinc/16/46/97/195164697.db2.gz OAZJURKHTQHRRC-UHFFFAOYSA-N -1 3 472.492 4.530 50 0 JJAAHM O=S(=O)([N-]c1cc(-c2nnc3n2CCCCC3)ccc1F)c1cccc(C(F)(F)F)c1 ZINC000012895058 195174861 /nfs/dbraw/zinc/17/48/61/195174861.db2.gz IXVUFHXMXONQKE-UHFFFAOYSA-N -1 3 454.449 4.630 50 0 JJAAHM CSc1nnc(NC(=O)c2cc(C)nn2-c2nc(-c3ccc(Cl)cc3Cl)cs2)[n-]1 ZINC000020607275 195181312 /nfs/dbraw/zinc/18/13/12/195181312.db2.gz FFUUHXGYWVLAEQ-UHFFFAOYSA-N -1 3 466.379 4.703 50 0 JJAAHM CSc1n[n-]c(NC(=O)c2cc(C)nn2-c2nc(-c3ccc(Cl)cc3Cl)cs2)n1 ZINC000020607275 195181315 /nfs/dbraw/zinc/18/13/15/195181315.db2.gz FFUUHXGYWVLAEQ-UHFFFAOYSA-N -1 3 466.379 4.703 50 0 JJAAHM CSc1nc(NC(=O)c2cc(C)nn2-c2nc(-c3ccc(Cl)cc3Cl)cs2)n[n-]1 ZINC000020607275 195181317 /nfs/dbraw/zinc/18/13/17/195181317.db2.gz FFUUHXGYWVLAEQ-UHFFFAOYSA-N -1 3 466.379 4.703 50 0 JJAAHM Cn1nc(C(F)(F)F)c2cc(C(=O)[N-]c3ncn(Cc4c(Cl)cccc4Cl)n3)sc21 ZINC000020616186 195187813 /nfs/dbraw/zinc/18/78/13/195187813.db2.gz MAVPPWOUHKEPHG-UHFFFAOYSA-N -1 3 475.283 4.853 50 0 JJAAHM COc1cc([C@@H]2c3c(-c4ccc(F)cc4)n[n-]c3C(=O)N2c2ccc(N(C)C)cc2)ccc1O ZINC000020724478 195206889 /nfs/dbraw/zinc/20/68/89/195206889.db2.gz VCNBICRISRIBJO-RUZDIDTESA-N -1 3 458.493 4.746 50 0 JJAAHM COc1cc([C@@H]2c3c(n[n-]c3-c3ccc(F)cc3)C(=O)N2c2ccc(N(C)C)cc2)ccc1O ZINC000020724478 195206892 /nfs/dbraw/zinc/20/68/92/195206892.db2.gz VCNBICRISRIBJO-RUZDIDTESA-N -1 3 458.493 4.746 50 0 JJAAHM COc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@@H]2CCOC(C)(C)C2)c2ccccc12 ZINC000096118238 129975326 /nfs/dbraw/zinc/97/53/26/129975326.db2.gz QITXRXKDFVUPQM-SZNDQCEHSA-N -1 3 453.564 4.655 50 0 JJAAHM COc1cc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)cc1OC ZINC000102832577 130318521 /nfs/dbraw/zinc/31/85/21/130318521.db2.gz OLFDAKLXMKTUHM-WHEQGISXSA-N -1 3 466.469 4.864 50 0 JJAAHM CC(C)CN(Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1)C[C@H](O)COC(C)(C)C ZINC000036206124 519718652 /nfs/dbraw/zinc/71/86/52/519718652.db2.gz JFGLUXMOVLYNAN-SFHVURJKSA-N -1 3 478.058 4.939 50 0 JJAAHM CCNC(=O)c1ccc(Sc2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2)nc1 ZINC000033138485 519898196 /nfs/dbraw/zinc/89/81/96/519898196.db2.gz KIIZHEUISUAULZ-UHFFFAOYSA-N -1 3 455.605 4.709 50 0 JJAAHM CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nnc([N-]c3c(C)cc(C)cc3Cl)s2)CC1 ZINC000016328464 520567859 /nfs/dbraw/zinc/56/78/59/520567859.db2.gz MNWRGMCGOLOLNI-AWEZNQCLSA-N -1 3 483.059 4.834 50 0 JJAAHM CCOc1ccc(-c2cc([N-]C(=O)c3nc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)on2)cc1 ZINC000033088552 520807793 /nfs/dbraw/zinc/80/77/93/520807793.db2.gz NJSQKRPZMIAFFQ-UHFFFAOYSA-N -1 3 484.394 4.709 50 0 JJAAHM CC1CCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1 ZINC000016047600 521029734 /nfs/dbraw/zinc/02/97/34/521029734.db2.gz WZKNAEAQOCDYFH-UHFFFAOYSA-N -1 3 495.388 4.716 50 0 JJAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc(OC)cc3)cc2)cc1 ZINC000033307179 521131570 /nfs/dbraw/zinc/13/15/70/521131570.db2.gz UOFYTMPCEUTRDC-FMQZQXMHSA-N -1 3 452.532 4.547 50 0 JJAAHM CCCC[C@H](CC)CNC(=O)C1CCN(Cc2cc(Br)c([O-])c(OC)c2)CC1 ZINC000012467273 521174862 /nfs/dbraw/zinc/17/48/62/521174862.db2.gz QRPGLNLOEKKKDW-INIZCTEOSA-N -1 3 455.437 4.708 50 0 JJAAHM 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Cc1ccc(-c2csc3[n-]c(CN(CC(C)C)C[C@H](O)COCc4ccco4)nc(=O)c23)cc1 ZINC000036207631 525785864 /nfs/dbraw/zinc/78/58/64/525785864.db2.gz CCIKDTXEDAMPNJ-FQEVSTJZSA-N -1 3 481.618 4.589 50 0 JJAAHM O=C(NCc1ccccc1)C1(c2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2)CC1 ZINC000033274526 526731570 /nfs/dbraw/zinc/73/15/70/526731570.db2.gz BGDWRGGZLPTYRS-UHFFFAOYSA-N -1 3 460.599 4.714 50 0 JJAAHM [O-]C(c1ccccc1)=C1[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000006148078 526796820 /nfs/dbraw/zinc/79/68/20/526796820.db2.gz PQOYHSQLTFQGID-HFMPRLQTSA-N -1 3 486.515 4.534 50 0 JJAAHM O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1nc2ccccc2[n-]1 ZINC000004113202 527147391 /nfs/dbraw/zinc/14/73/91/527147391.db2.gz CRSLTRCOWLCNRQ-DEOSSOPVSA-N -1 3 466.324 4.877 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(Br)c3)cc2)cc1 ZINC000000674461 553748152 /nfs/dbraw/zinc/74/81/52/553748152.db2.gz MOUFFNZYKFGUEY-UHFFFAOYSA-N -1 3 475.364 4.819 50 0 JJAAHM 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CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccccc3Cl)o2)cc1 ZINC000002723437 554309165 /nfs/dbraw/zinc/30/91/65/554309165.db2.gz ZXGDSMCCVNGWBK-UHFFFAOYSA-N -1 3 491.013 4.945 50 0 JJAAHM CCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc([C@@]([O-])(C(=O)OC)C(F)(F)F)cc1 ZINC000002819920 554364297 /nfs/dbraw/zinc/36/42/97/554364297.db2.gz GSRWDPZHEOGKDH-GOSISDBHSA-N -1 3 450.240 4.583 50 0 JJAAHM Cc1csc(NC(=O)CSc2nnc(-c3ccccc3[O-])n2-c2ccc(C)cc2C)n1 ZINC000002887732 554407029 /nfs/dbraw/zinc/40/70/29/554407029.db2.gz SXRIBNGCQZKDAY-UHFFFAOYSA-N -1 3 451.577 4.752 50 0 JJAAHM O=C(CCCOC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)c1ccc(F)cc1 ZINC000003350348 554456673 /nfs/dbraw/zinc/45/66/73/554456673.db2.gz GEQXXPJLXCLKAJ-UHFFFAOYSA-N -1 3 489.952 4.778 50 0 JJAAHM Cc1cccc(C)c1NC(=O)N1CCc2nc(Cc3cccc(C(F)(F)F)c3)[n-]c(=O)c2C1 ZINC000004172688 554475995 /nfs/dbraw/zinc/47/59/95/554475995.db2.gz RBYPDOSJKQXEPC-UHFFFAOYSA-N -1 3 456.468 4.587 50 0 JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1ccc(C(F)(F)F)cc1 ZINC000006142244 554508516 /nfs/dbraw/zinc/50/85/16/554508516.db2.gz HTJTWHGBPTWKES-NJDAHSKKSA-N -1 3 456.395 4.896 50 0 JJAAHM O=c1/c(=C\c2cc(Cl)ccc2[O-])sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000008442894 554592497 /nfs/dbraw/zinc/59/24/97/554592497.db2.gz VJNUBIOTQHLVMY-XSZPGNIMSA-N -1 3 470.981 4.678 50 0 JJAAHM CCCCCCSc1nnc2c(n1)O[C@@]1([N-]c3ccccc3-2)C(=O)Nc2ccc(F)cc21 ZINC000008452720 554598335 /nfs/dbraw/zinc/59/83/35/554598335.db2.gz XKVJYGNNSCWVAJ-HSZRJFAPSA-N -1 3 451.527 4.960 50 0 biogenic JJAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(C)c(C)c2)N3)N1 ZINC000008455643 554599906 /nfs/dbraw/zinc/59/99/06/554599906.db2.gz DZPFFNRILRVXFC-SIXWZSSISA-N -1 3 489.420 4.633 50 0 JJAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(C)c(C)c2)N3)N1 ZINC000008455642 554599923 /nfs/dbraw/zinc/59/99/23/554599923.db2.gz DZPFFNRILRVXFC-ZSZQSSIHSA-N -1 3 489.420 4.633 50 0 JJAAHM COc1ccc(C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@@]([O-])(C(F)(F)F)C2)c(OC)c1 ZINC000008753908 554655737 /nfs/dbraw/zinc/65/57/37/554655737.db2.gz SKXALNFYOIYBLK-FQEVSTJZSA-N -1 3 467.444 4.832 50 0 JJAAHM O=C(Nc1ccc([O-])c(-c2nc3ccccc3s2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000008895313 554784918 /nfs/dbraw/zinc/78/49/18/554784918.db2.gz HTECFSQEKHSSJC-FQEVSTJZSA-N -1 3 497.573 4.600 50 0 JJAAHM Cc1ccc2nc([N-]C(=O)c3nc(S(=O)(=O)Cc4cccc(C)c4)ncc3Cl)sc2c1 ZINC000008917615 554813077 /nfs/dbraw/zinc/81/30/77/554813077.db2.gz NZSCZUINHHNTDL-UHFFFAOYSA-N -1 3 472.979 4.583 50 0 JJAAHM CCN1c2ccccc2Oc2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3C)cc2C1=O ZINC000008961153 554837716 /nfs/dbraw/zinc/83/77/16/554837716.db2.gz HBULXAWLUMGQGY-UHFFFAOYSA-N -1 3 465.531 4.527 50 0 JJAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CCC(c4nc5ccccc5s4)CC3)cc2O1 ZINC000008990716 554852175 /nfs/dbraw/zinc/85/21/75/554852175.db2.gz BQUWRALGAUHFIA-UHFFFAOYSA-N -1 3 466.559 4.531 50 0 JJAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1C ZINC000009168347 554952412 /nfs/dbraw/zinc/95/24/12/554952412.db2.gz IQUPQUQPVOOTBU-UHFFFAOYSA-N -1 3 460.596 4.602 50 0 JJAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c(C)c1 ZINC000009174339 554954899 /nfs/dbraw/zinc/95/48/99/554954899.db2.gz UOMJZIQVXYYSJJ-UHFFFAOYSA-N -1 3 487.622 4.552 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)cc1C ZINC000009174124 554955039 /nfs/dbraw/zinc/95/50/39/554955039.db2.gz RUMKVKUHNTUPBS-UHFFFAOYSA-N -1 3 460.596 4.602 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c(C)c1 ZINC000009174354 554955050 /nfs/dbraw/zinc/95/50/50/554955050.db2.gz HDVVQTRYAHPCOW-UHFFFAOYSA-N -1 3 460.596 4.602 50 0 JJAAHM COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(F)ccc4[O-])c3[C@@H]2c2ccccc2F)cc1 ZINC000009243349 555018247 /nfs/dbraw/zinc/01/82/47/555018247.db2.gz FKTGGHRPABYVAZ-VWLOTQADSA-N -1 3 461.468 4.857 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)Nc3ccccc3Cl)c2)cc1 ZINC000009285156 555059054 /nfs/dbraw/zinc/05/90/54/555059054.db2.gz TZIMQKJPIRGWDY-UHFFFAOYSA-N -1 3 461.927 4.802 50 0 JJAAHM CC(=O)[C@@H]1C(=C([O-])c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000009307045 555079763 /nfs/dbraw/zinc/07/97/63/555079763.db2.gz TWRMAQGRZFHYQW-ZGXDEKTJSA-N -1 3 474.969 4.964 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2Cl)cc1C(=O)N1CCCCCC1 ZINC000009356172 555120999 /nfs/dbraw/zinc/12/09/99/555120999.db2.gz ZMKHOTJKCXEMBA-UHFFFAOYSA-N -1 3 457.379 4.819 50 0 JJAAHM CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3cccs3)o2)cc1 ZINC000009413002 555179869 /nfs/dbraw/zinc/17/98/69/555179869.db2.gz XRBBBXMCVLJVMP-UHFFFAOYSA-N -1 3 482.587 4.650 50 0 JJAAHM C[C@@H](c1nc(=O)c2c(-c3ccccc3)csc2[n-]1)N1CCC(C(=O)N2CCCCCC2)CC1 ZINC000009415918 555183570 /nfs/dbraw/zinc/18/35/70/555183570.db2.gz AXWALXQAOJBYOR-SFHVURJKSA-N -1 3 464.635 4.827 50 0 JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1cccc(C(F)(F)F)c1 ZINC000009500385 555285091 /nfs/dbraw/zinc/28/50/91/555285091.db2.gz JBIMHYZVXXZPDS-NJDAHSKKSA-N -1 3 456.395 4.896 50 0 JJAAHM O=C(CN1CCC(C(=O)Nc2ccccc2[O-])CC1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000009514893 555305732 /nfs/dbraw/zinc/30/57/32/555305732.db2.gz AUQGWFHNLGTKHL-UHFFFAOYSA-N -1 3 495.583 4.534 50 0 JJAAHM CC(=O)c1ccc(N2CCN(Cc3nc(=O)c4c([n-]3)sc(C)c4-c3ccc(C)cc3)CC2)cc1 ZINC000009634534 555339613 /nfs/dbraw/zinc/33/96/13/555339613.db2.gz QFWUOMPWKHUHNB-UHFFFAOYSA-N -1 3 472.614 4.793 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(OC(C)C)cc3)ccc2C)cc1 ZINC000009546306 555341361 /nfs/dbraw/zinc/34/13/61/555341361.db2.gz RNBVAKSNFCXICK-UHFFFAOYSA-N -1 3 454.548 4.844 50 0 JJAAHM COc1cccc(-c2nc3cc(=O)[n-]n3c(SCCOc3ccc(C(C)(C)C)cc3)n2)c1 ZINC000009641209 555351596 /nfs/dbraw/zinc/35/15/96/555351596.db2.gz KROIDQLJDWVCAP-UHFFFAOYSA-N -1 3 450.564 4.562 50 0 JJAAHM Cc1cc(C(=O)CSc2n[n-]c(-c3cccs3)n2)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000013150115 555354990 /nfs/dbraw/zinc/35/49/90/555354990.db2.gz WDSJJGIXEHWBEJ-INIZCTEOSA-N -1 3 466.588 4.767 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c(C)c1 ZINC000009569502 555367601 /nfs/dbraw/zinc/36/76/01/555367601.db2.gz ULPQQMYTNIRIRX-UHFFFAOYSA-N -1 3 488.606 4.693 50 0 JJAAHM COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccc5[O-])nc4c32)cc1OC ZINC000009584248 555392828 /nfs/dbraw/zinc/39/28/28/555392828.db2.gz VQXACPJVUONKCS-QFIPXVFZSA-N -1 3 468.469 4.506 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc2)cc1 ZINC000009588821 555401673 /nfs/dbraw/zinc/40/16/73/555401673.db2.gz ARFIUIOPNRIGQH-UHFFFAOYSA-N -1 3 452.866 4.680 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)c3[n-]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccccn2)cc1 ZINC000009679452 555406256 /nfs/dbraw/zinc/40/62/56/555406256.db2.gz OVFNMQOCPBRLDR-RUZDIDTESA-N -1 3 468.513 4.797 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)c3n[n-]c(-c4ccc(OCC)cc4)c3[C@H]2c2ccccn2)cc1 ZINC000009679452 555406260 /nfs/dbraw/zinc/40/62/60/555406260.db2.gz OVFNMQOCPBRLDR-RUZDIDTESA-N -1 3 468.513 4.797 50 0 JJAAHM Cc1noc(C)c1C(=O)[N-]c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1 ZINC000009592972 555408094 /nfs/dbraw/zinc/40/80/94/555408094.db2.gz PUICYPJYLRAMHF-UHFFFAOYSA-N -1 3 455.536 4.511 50 0 JJAAHM O=C1[C@H]2C(=C([O-])N1c1cccc(C(F)(F)F)c1)ON(c1ccccc1)[C@@H]2c1ccccc1F ZINC000013811372 555627789 /nfs/dbraw/zinc/62/77/89/555627789.db2.gz YZYFGUQOTPCHLL-NJDAHSKKSA-N -1 3 456.395 4.896 50 0 JJAAHM O=C(Nc1ccc([O-])c(-c2nc3ccccc3s2)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000010186791 555640406 /nfs/dbraw/zinc/64/04/06/555640406.db2.gz JSMHUFPZWBJVID-UHFFFAOYSA-N -1 3 499.639 4.770 50 0 JJAAHM CCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)cc1 ZINC000013936408 555649203 /nfs/dbraw/zinc/64/92/03/555649203.db2.gz REMYPOVENIKIHI-UHFFFAOYSA-N -1 3 457.577 4.704 50 0 JJAAHM Cc1ccc(C(=O)N2N[C@H](c3ccc(C)cc3)[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C([O-])=C32)cc1 ZINC000020116547 555653962 /nfs/dbraw/zinc/65/39/62/555653962.db2.gz PVFTYTQASHNRCW-ZRBLBEILSA-N -1 3 494.378 4.870 50 0 JJAAHM CCc1ccc(NC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000020154370 555673783 /nfs/dbraw/zinc/67/37/83/555673783.db2.gz SEUIKBMKPXQTOP-GOSISDBHSA-N -1 3 493.448 4.601 50 0 JJAAHM O=C(CSc1n[n-]c([C@@H]2CCCO2)n1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 ZINC000014076930 555680408 /nfs/dbraw/zinc/68/04/08/555680408.db2.gz INTNLZBMCMPDJM-INIZCTEOSA-N -1 3 468.604 4.558 50 0 JJAAHM COc1cc([C@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)cc(Cl)c1[O-] ZINC000010353115 555694817 /nfs/dbraw/zinc/69/48/17/555694817.db2.gz YOVXBVPXCYFNFU-HXUWFJFHSA-N -1 3 484.965 4.699 50 0 JJAAHM COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2n[n-]c(-c3cccs3)n2)cc1 ZINC000014200547 555732061 /nfs/dbraw/zinc/73/20/61/555732061.db2.gz OUMRDXGKUDQYNX-UHFFFAOYSA-N -1 3 465.560 4.525 50 0 JJAAHM O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)Nc1ccccc1Sc1ccccc1 ZINC000014244590 555746425 /nfs/dbraw/zinc/74/64/25/555746425.db2.gz FMXAMWJRAHUNDE-UHFFFAOYSA-N -1 3 485.594 4.991 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000011582558 555788536 /nfs/dbraw/zinc/78/85/36/555788536.db2.gz IPPSRKGTQIMDNV-VSKRKVRLSA-N -1 3 479.330 4.509 50 0 JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(C(F)(F)F)cc1)ON(c1ccccc1)[C@H]2c1ccc(F)cc1 ZINC000011666522 555797266 /nfs/dbraw/zinc/79/72/66/555797266.db2.gz MYICIAJQICEUGR-QHAWAJNXSA-N -1 3 456.395 4.896 50 0 JJAAHM C[C@H]1CN(CCOc2ccc(-c3n[nH]cc3-c3ccc(Br)cc3)c([O-])c2)C[C@H](C)O1 ZINC000020589367 555837518 /nfs/dbraw/zinc/83/75/18/555837518.db2.gz RYOAGJPHIMOKPB-HOTGVXAUSA-N -1 3 472.383 4.700 50 0 JJAAHM Cn1c(SCC2CCCCC2)nnc1[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc(F)c1 ZINC000014999515 555843965 /nfs/dbraw/zinc/84/39/65/555843965.db2.gz AULKVPHGJHKNRT-JOCHJYFZSA-N -1 3 488.654 4.889 50 0 JJAAHM C[C@H](Sc1nc2sccc2c(=O)n1C)c1nc(=O)c2c(-c3cccs3)csc2[n-]1 ZINC000022150883 555881810 /nfs/dbraw/zinc/88/18/10/555881810.db2.gz UIJYHKPLFMXCRE-VIFPVBQESA-N -1 3 458.615 4.875 50 0 JJAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](CC)Oc3ccc(C)cc3)cc2)cc1 ZINC000012137435 555914861 /nfs/dbraw/zinc/91/48/61/555914861.db2.gz HSBLJNPQPQRJBV-XMMPIXPASA-N -1 3 468.575 4.991 50 0 JJAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc1C ZINC000012180351 555934647 /nfs/dbraw/zinc/93/46/47/555934647.db2.gz PSHKNLMTOVVXRL-UHFFFAOYSA-N -1 3 450.560 4.788 50 0 JJAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C)cc3)cc2)cc1 ZINC000012292627 555949330 /nfs/dbraw/zinc/94/93/30/555949330.db2.gz UXJSMYCWQGWFOH-SFHVURJKSA-N -1 3 454.548 4.601 50 0 JJAAHM O=C([O-])[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)N1CCN(c2ccc(F)cc2)CC1 ZINC000012321365 555951834 /nfs/dbraw/zinc/95/18/34/555951834.db2.gz RICLELWZYNXPQW-SANMLTNESA-N -1 3 459.521 4.834 50 0 JJAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(NC(=O)c3cccs3)c2)c1 ZINC000012526265 555994376 /nfs/dbraw/zinc/99/43/76/555994376.db2.gz XDGXHLBGKKPCHL-UHFFFAOYSA-N -1 3 451.367 4.872 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1C ZINC000015781330 556000522 /nfs/dbraw/zinc/00/05/22/556000522.db2.gz XEILSYQPFJETPF-UHFFFAOYSA-N -1 3 488.606 4.693 50 0 JJAAHM Cc1sc2[n-]c(CN3CCN(Cc4ccccc4F)CC3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000023084869 556007421 /nfs/dbraw/zinc/00/74/21/556007421.db2.gz QSVKWNNPWOHNFH-UHFFFAOYSA-N -1 3 462.594 4.725 50 0 JJAAHM Cc1c(CC[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)sc2nc(-c3ccc(F)cc3)nn12 ZINC000015823587 556012046 /nfs/dbraw/zinc/01/20/46/556012046.db2.gz HPMQFCORCISSFM-UHFFFAOYSA-N -1 3 485.393 4.733 50 0 JJAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2ccccc2OCCOc2cc(C)ccc2C(C)C)S1 ZINC000015832950 556018412 /nfs/dbraw/zinc/01/84/12/556018412.db2.gz RYBOPYPYMGJBOH-QHCPKHFHSA-N -1 3 455.580 4.577 50 0 JJAAHM C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000012557215 556044665 /nfs/dbraw/zinc/04/46/65/556044665.db2.gz NFBJRCQNKJYFED-KRWDZBQOSA-N -1 3 490.610 4.941 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1N(C)S(=O)(=O)c1ccc(F)cc1 ZINC000016400713 556137758 /nfs/dbraw/zinc/13/77/58/556137758.db2.gz RSRCDYPWTAUZPN-UHFFFAOYSA-N -1 3 482.986 4.722 50 0 JJAAHM COc1ccccc1N1CCN(CCOc2ccc(-c3n[nH]cc3-c3ccccc3)c([O-])c2)CC1 ZINC000024986385 556170028 /nfs/dbraw/zinc/17/00/28/556170028.db2.gz OALYBHMZMONTQM-UHFFFAOYSA-N -1 3 470.573 4.659 50 0 JJAAHM CN(Cc1nc2ccccc2s1)C(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000012984914 556178501 /nfs/dbraw/zinc/17/85/01/556178501.db2.gz WOPWWRBCYAXGNP-UHFFFAOYSA-N -1 3 455.536 4.508 50 0 JJAAHM Cc1cc(C)c(NC(=O)CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[n-]2)c(C)c1 ZINC000016994017 556198368 /nfs/dbraw/zinc/19/83/68/556198368.db2.gz KNXPWQRYMSWRNG-UHFFFAOYSA-N -1 3 453.955 4.831 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1C ZINC000017010248 556199930 /nfs/dbraw/zinc/19/99/30/556199930.db2.gz HOONYRVZPMMPJQ-UHFFFAOYSA-N -1 3 488.606 4.693 50 0 JJAAHM Cc1cc(C)n(-c2ccc(Nc3ccc([N-]S(=O)(=O)c4cc(C)c(C)cc4C)cc3)nn2)n1 ZINC000013010147 556202293 /nfs/dbraw/zinc/20/22/93/556202293.db2.gz SQJOMSVVLSMVMI-UHFFFAOYSA-N -1 3 462.579 4.749 50 0 JJAAHM Cc1nc2ccc(S(=O)(=O)[N-]c3ccc(Nc4nc(C)cc(N5CCCC5)n4)cc3)cc2s1 ZINC000017013831 556203797 /nfs/dbraw/zinc/20/37/97/556203797.db2.gz BMLUCKZZHCAFMR-UHFFFAOYSA-N -1 3 480.619 4.848 50 0 JJAAHM COc1ccccc1NC(=O)c1nc2ccc(Cl)cc2nc1C=C([O-])C(=O)Nc1ccc(C)cc1 ZINC000025574203 556222247 /nfs/dbraw/zinc/22/22/47/556222247.db2.gz IACAZGJZJPQZAI-UHFFFAOYSA-N -1 3 488.931 4.603 50 0 JJAAHM O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[n-]1)Nc1ccc(C(F)(F)F)cc1 ZINC000017155687 556228661 /nfs/dbraw/zinc/22/86/61/556228661.db2.gz RNBFCCAGZFVXNE-UHFFFAOYSA-N -1 3 479.871 4.924 50 0 JJAAHM CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1[O-] ZINC000013075126 556276457 /nfs/dbraw/zinc/27/64/57/556276457.db2.gz ZFVSATTWMQUERK-UHFFFAOYSA-N -1 3 473.831 4.608 50 0 JJAAHM COc1cc([C@@H]2c3c(-c4cc(Cl)c(C)cc4[O-])n[nH]c3C(=O)N2Cc2cccnc2)ccc1O ZINC000018067445 556282658 /nfs/dbraw/zinc/28/26/58/556282658.db2.gz FUHUCYVVVBYMKK-XMMPIXPASA-N -1 3 476.920 4.599 50 0 JJAAHM O=C([N-]n1c(=O)c2ccccc2nc1-c1cccc(Cl)c1)c1ccccc1Br ZINC000027527547 556288409 /nfs/dbraw/zinc/28/84/09/556288409.db2.gz ZIXLYNNEFLNKMW-UHFFFAOYSA-N -1 3 454.711 4.863 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000018116251 556289681 /nfs/dbraw/zinc/28/96/81/556289681.db2.gz OVBRODNAMZDVAL-SMIHKQSGSA-N -1 3 478.932 4.717 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)NCCSCc1ccccc1 ZINC000018150206 556294442 /nfs/dbraw/zinc/29/44/42/556294442.db2.gz MMRSFWOWTMIQHF-UHFFFAOYSA-N -1 3 458.580 4.598 50 0 JJAAHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018159373 556296223 /nfs/dbraw/zinc/29/62/23/556296223.db2.gz IPPSRKGTQIMDNV-FSSWDIPSSA-N -1 3 479.330 4.509 50 0 JJAAHM Cc1ccc(C(=O)[C@@H](OC(=O)[C@@H]([N-]S(=O)(=O)c2ccccc2F)C(C)C)c2ccc(C)cc2)cc1 ZINC000013100834 556300720 /nfs/dbraw/zinc/30/07/20/556300720.db2.gz ISVAXIDFDQOLPO-AHWVRZQESA-N -1 3 497.588 4.913 50 0 JJAAHM CCOC(=O)c1sc([N-]C(=O)c2cc(-c3ccc4c(c3)C[C@H](C)O4)on2)c(C(=O)OCC)c1C ZINC000027792896 556307202 /nfs/dbraw/zinc/30/72/02/556307202.db2.gz JERVPQFIJIVFET-LBPRGKRZSA-N -1 3 484.530 4.641 50 0 JJAAHM O=C(Nc1cc(Cl)ccc1[O-])c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 ZINC000018210035 556310799 /nfs/dbraw/zinc/31/07/99/556310799.db2.gz PEELRISEZIZPNW-XIKOKIGWSA-N -1 3 480.830 4.883 50 0 aggregator JJAAHM Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)Nc3cccc4c3C(=O)[N-]C4=O)c12 ZINC000013127702 556344211 /nfs/dbraw/zinc/34/42/11/556344211.db2.gz VDWHPFVPGMSDGC-UHFFFAOYSA-N -1 3 479.521 4.593 50 0 JJAAHM Cc1nn(-c2ccc(Cl)cc2)c2[n-]c(Cn3cc(C(F)(F)F)cc(Cl)c3=O)cc(=O)c12 ZINC000013131762 556358202 /nfs/dbraw/zinc/35/82/02/556358202.db2.gz DEORYKQURANMOG-UHFFFAOYSA-N -1 3 469.250 4.558 50 0 JJAAHM CCOc1ccc(Oc2ccc(NC(=O)[C@H]([N-]S(=O)(=O)c3ccccc3F)C(C)C)cc2)cc1 ZINC000013137975 556369448 /nfs/dbraw/zinc/36/94/48/556369448.db2.gz DKPNXPVQTAUWBI-XMMPIXPASA-N -1 3 486.565 4.958 50 0 JJAAHM COc1cc(-c2nc3c(s2)CN([C@@H](C(=O)[O-])c2c[nH]c4ccccc42)CC3)cc(OC)c1OC ZINC000031816100 556407481 /nfs/dbraw/zinc/40/74/81/556407481.db2.gz XJVCLVTYPRSAIG-JOCHJYFZSA-N -1 3 479.558 4.501 50 0 JJAAHM O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1cc(S(=O)(=O)[N-]c2ccccc2F)c[nH]1 ZINC000032933188 556548536 /nfs/dbraw/zinc/54/85/36/556548536.db2.gz PWUFKCTVKSPBFT-UHFFFAOYSA-N -1 3 490.969 4.908 50 0 JJAAHM Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc(C(C)C)cc1 ZINC000032975662 569606279 /nfs/dbraw/zinc/60/62/79/569606279.db2.gz GRHAFFXQTVHEJF-FGZHOGPDSA-N -1 3 454.592 4.594 50 0 JJAAHM Cc1cc(CN2CCSCC2)ccc1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000062587396 569611975 /nfs/dbraw/zinc/61/19/75/569611975.db2.gz NGZZRTPCQBKUAP-UHFFFAOYSA-N -1 3 499.633 4.736 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(NC(C)=O)cc2)cc1-c1noc(C2CCCCC2)n1 ZINC000033013483 569617628 /nfs/dbraw/zinc/61/76/28/569617628.db2.gz QFYMMBHAIYMVOW-UHFFFAOYSA-N -1 3 470.551 4.552 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CC[NH+](C4CCCCC4)CC3)c(C(=O)[O-])c2)cc1C ZINC000064580619 569620550 /nfs/dbraw/zinc/62/05/50/569620550.db2.gz VXKHSMUDLVOWTG-UHFFFAOYSA-N -1 3 485.650 4.566 50 0 JJAAHM CCN(CC)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(C)(C)CN3C(=O)C(C)C)c(C)c1 ZINC000065021128 569648424 /nfs/dbraw/zinc/64/84/24/569648424.db2.gz XPWQAFJDHCZYQV-UHFFFAOYSA-N -1 3 457.640 4.922 50 0 JJAAHM CCCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)nc1 ZINC000065063425 569656611 /nfs/dbraw/zinc/65/66/11/569656611.db2.gz UOKHLSDEZLYGDN-UHFFFAOYSA-N -1 3 453.564 4.903 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(Oc3ccc(C(=O)NC(C)C)cn3)cc2)cc1C ZINC000065063584 569657033 /nfs/dbraw/zinc/65/70/33/569657033.db2.gz YGLLALDQJVOCCX-UHFFFAOYSA-N -1 3 453.564 4.738 50 0 JJAAHM CC(C)NC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000065074604 569657171 /nfs/dbraw/zinc/65/71/71/569657171.db2.gz VWHFMYXNOZFQCY-UHFFFAOYSA-N -1 3 465.575 4.692 50 0 JJAAHM CCc1nnc2c(Oc3ccc([N-]S(=O)(=O)c4ccc(F)cc4)cc3)nc3ccccc3n12 ZINC000065096446 569660841 /nfs/dbraw/zinc/66/08/41/569660841.db2.gz HUFZRLXQVCALPW-UHFFFAOYSA-N -1 3 463.494 4.572 50 0 JJAAHM Cc1nc(-c2csc(S(=O)(=O)[N-]CCc3ccc(Cl)cc3)c2)sc1C(=O)N1CCCC1 ZINC000065116862 569666789 /nfs/dbraw/zinc/66/67/89/569666789.db2.gz GLOABVQPFMUMEC-UHFFFAOYSA-N -1 3 496.079 4.590 50 0 JJAAHM Cc1nc(-c2csc(S(=O)(=O)[N-]CCC3=CCCCC3)c2)sc1C(=O)N1CCCCC1 ZINC000065117061 569667077 /nfs/dbraw/zinc/66/70/77/569667077.db2.gz DJSCOTOSOFGFKQ-UHFFFAOYSA-N -1 3 479.693 4.975 50 0 JJAAHM Cc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000065319121 569673752 /nfs/dbraw/zinc/67/37/52/569673752.db2.gz OIUZFIXQMDSJPB-UHFFFAOYSA-N -1 3 474.970 4.515 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCCCC4)n3)ccc2C)c(Cl)c1 ZINC000065319095 569673788 /nfs/dbraw/zinc/67/37/88/569673788.db2.gz DCXAXNCKMWGNCK-UHFFFAOYSA-N -1 3 488.997 4.824 50 0 JJAAHM CC(=O)[C@@H]1C(=C([O-])c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000035074254 569674192 /nfs/dbraw/zinc/67/41/92/569674192.db2.gz TWRMAQGRZFHYQW-ICLZECGLSA-N -1 3 474.969 4.964 50 0 JJAAHM O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000072280448 569701722 /nfs/dbraw/zinc/70/17/22/569701722.db2.gz KAYSHVRBJJADMY-RUZDIDTESA-N -1 3 492.019 4.584 50 0 JJAAHM Cc1ccc(NC(=O)N2CCc3nc(Cc4cccc(C(F)(F)F)c4)[n-]c(=O)c3C2)cc1Cl ZINC000035829314 569712865 /nfs/dbraw/zinc/71/28/65/569712865.db2.gz RIYDQNMAXDHTIA-UHFFFAOYSA-N -1 3 476.886 4.932 50 0 JJAAHM CCOc1ccc2oc(=O)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4)cc3)cc2c1 ZINC000095470717 569723266 /nfs/dbraw/zinc/72/32/66/569723266.db2.gz BOODIWDBTZQNDQ-UHFFFAOYSA-N -1 3 478.526 4.553 50 0 JJAAHM CCc1ccc(N2C(=O)CS[C@@H]2c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 ZINC000035912526 569727684 /nfs/dbraw/zinc/72/76/84/569727684.db2.gz DCMWHXMSJNDZAV-XMMPIXPASA-N -1 3 468.600 4.837 50 0 JJAAHM COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)cc(OC)c1OC ZINC000096222514 569739645 /nfs/dbraw/zinc/73/96/45/569739645.db2.gz MYSNRFQAMGFSJE-GOSISDBHSA-N -1 3 474.465 4.632 50 0 biogenic JJAAHM CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(Cl)cc2)cc1 ZINC000100736369 569768139 /nfs/dbraw/zinc/76/81/39/569768139.db2.gz RCVLCXATELFIOA-LLGFUMIMSA-N -1 3 454.876 4.741 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C([O-])=C3ON2c2ccc(OC)cc2)cc1 ZINC000100885301 569774207 /nfs/dbraw/zinc/77/42/07/569774207.db2.gz XGWGFGYXGUMXJS-ZRBLBEILSA-N -1 3 482.895 4.547 50 0 JJAAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(SC)cc2)cc1 ZINC000101190014 569786581 /nfs/dbraw/zinc/78/65/81/569786581.db2.gz NCVJUURNGMHNGL-RBZQAINGSA-N -1 3 460.555 4.858 50 0 JJAAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccc(F)cc2)cc1 ZINC000101190043 569786609 /nfs/dbraw/zinc/78/66/09/569786609.db2.gz FRWUBWTWOBDLHQ-BHIFYINESA-N -1 3 452.869 4.539 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000101224899 569787557 /nfs/dbraw/zinc/78/75/57/569787557.db2.gz BVVWUAPNOGNLQI-ZRBLBEILSA-N -1 3 493.357 4.817 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000101241072 569787906 /nfs/dbraw/zinc/78/79/06/569787906.db2.gz KCPNSCLXHOLDPK-BDTNDASRSA-N -1 3 479.330 4.509 50 0 JJAAHM CC(C)(CNC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1)N1CCCCC1 ZINC000039585997 569810931 /nfs/dbraw/zinc/81/09/31/569810931.db2.gz FNALAGKEOJBOTH-UHFFFAOYSA-N -1 3 490.478 4.850 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1ccc(Br)cc1 ZINC000102692264 569815910 /nfs/dbraw/zinc/81/59/10/569815910.db2.gz JZDBCNWYNNNJMC-PCCBWWKXSA-N -1 3 467.294 4.639 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1Cl)ON(c1ccccc1)[C@H]2c1ccc(O)cc1 ZINC000102706869 569816525 /nfs/dbraw/zinc/81/65/25/569816525.db2.gz GFQWHWVNLBRFGB-PCCBWWKXSA-N -1 3 455.297 4.750 50 0 JJAAHM COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000102726165 569817709 /nfs/dbraw/zinc/81/77/09/569817709.db2.gz FXRVZIUSXVMWPB-YPAWHYETSA-N -1 3 485.323 4.759 50 0 JJAAHM COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)c1 ZINC000102728022 569817882 /nfs/dbraw/zinc/81/78/82/569817882.db2.gz PIXHGMNZUYLXTO-OYUWMTPXSA-N -1 3 480.520 4.908 50 0 JJAAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)c(OC)c1OC ZINC000102736721 569818763 /nfs/dbraw/zinc/81/87/63/569818763.db2.gz QWZJRKSXYASMSF-ADLMAVQZSA-N -1 3 454.508 4.786 50 0 JJAAHM O=S(=O)([N-]C1(c2ccc(Br)cc2)CCOCC1)c1cccc(Cl)c1Cl ZINC000040155817 569820978 /nfs/dbraw/zinc/82/09/78/569820978.db2.gz ZMVDHGWLSSRPKE-UHFFFAOYSA-N -1 3 465.196 4.740 50 0 JJAAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1 ZINC000102761370 569822067 /nfs/dbraw/zinc/82/20/67/569822067.db2.gz BGTOLEVKKWBDTR-BHDDXSALSA-N -1 3 468.431 4.945 50 0 JJAAHM Cc1ccc(-n2c(O)c3n(-c4ccccc4)[n-]c(-c4ccc(Br)cc4)c-3c2=O)cc1 ZINC000103510384 569835498 /nfs/dbraw/zinc/83/54/98/569835498.db2.gz PGJBXFFDRAHYEC-UNMCSNQZSA-N -1 3 460.331 4.540 50 0 JJAAHM CC[C@H](C)c1ccc(OCC(=O)[N-]C(=S)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 ZINC000041091631 569837602 /nfs/dbraw/zinc/83/76/02/569837602.db2.gz UTQBYEWCYGCDNI-HNNXBMFYSA-N -1 3 485.631 5.233 50 0 JJAAHM Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000137833032 569865371 /nfs/dbraw/zinc/86/53/71/569865371.db2.gz ZBBNWERRMZMRTL-BHDDXSALSA-N -1 3 463.331 4.809 50 0 JJAAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC(F)(F)F)cc2)cc1 ZINC000137912726 569865488 /nfs/dbraw/zinc/86/54/88/569865488.db2.gz BGTOLEVKKWBDTR-FDFHNCONSA-N -1 3 468.431 4.945 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000143604589 569867667 /nfs/dbraw/zinc/86/76/67/569867667.db2.gz YRLAJCYNFMQPET-YTFSRNRJSA-N -1 3 493.357 4.817 50 0 JJAAHM COc1ccc(Br)cc1[C@@H]1[C@@H]2C(=O)N(c3ccc(C)cc3)C([O-])=C2ON1c1ccccc1 ZINC000226828240 570038824 /nfs/dbraw/zinc/03/88/24/570038824.db2.gz ZYUISDLOMKBHPH-YTFSRNRJSA-N -1 3 493.357 4.817 50 0 JJAAHM CC(=O)[C@@H]1C(=C([O-])c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000226838770 570038923 /nfs/dbraw/zinc/03/89/23/570038923.db2.gz GTXSJEFBMPBIQJ-FQJHJXCSSA-N -1 3 468.940 4.902 50 0 JJAAHM CCOC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(C)cc1 ZINC000229967555 570042785 /nfs/dbraw/zinc/04/27/85/570042785.db2.gz NYMXESZBJXQADW-YTFSRNRJSA-N -1 3 490.581 4.901 50 0 JJAAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(F)c(Br)c2)cc1 ZINC000230032695 570043712 /nfs/dbraw/zinc/04/37/12/570043712.db2.gz AGYOFJYQOBMALH-BHDDXSALSA-N -1 3 481.321 4.948 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2C)c(OC)c1 ZINC000238923556 570047791 /nfs/dbraw/zinc/04/77/91/570047791.db2.gz OUCXTBPREUSLHD-VXNXHJTFSA-N -1 3 478.932 4.717 50 0 JJAAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000245312010 570063740 /nfs/dbraw/zinc/06/37/40/570063740.db2.gz RSUPTSRMDPGAAO-TWJOJJKGSA-N -1 3 472.541 4.925 50 0 JJAAHM CC(=O)[C@@H]1C(=C([O-])c2ccccc2F)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N21 ZINC000245313063 570063914 /nfs/dbraw/zinc/06/39/14/570063914.db2.gz ZKNBHWFVWAVUHP-AQWTWLKTSA-N -1 3 466.512 4.696 50 0 JJAAHM Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)C(=C([O-])c2ccccn2)[C@@]12C(=O)Nc1ccccc12 ZINC000248299163 570077428 /nfs/dbraw/zinc/07/74/28/570077428.db2.gz ZFCHLXCDLKDYCG-XZSHTLEFSA-N -1 3 491.591 4.978 50 0 JJAAHM CCOC(=O)c1sc2[n-]c([C@@H](C)N3CCC[C@H]3c3ccc4c(c3)OCCO4)nc(=O)c2c1C ZINC000253529422 570102768 /nfs/dbraw/zinc/10/27/68/570102768.db2.gz YOVLJMZLQGOPIE-ZBFHGGJFSA-N -1 3 469.563 4.551 50 0 JJAAHM Cc1cccc(Cn2nc(CN[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])c(-c3ccccc3)n2)c1 ZINC000261492638 570170212 /nfs/dbraw/zinc/17/02/12/570170212.db2.gz WKMCBOTXNFVXAT-VWLOTQADSA-N -1 3 465.557 4.569 50 0 JJAAHM Cc1ccc(S(=O)(=O)c2c(NC(=O)C=Cc3ccccc3)nc3nc4ccccc4[n-]c2-3)cc1 ZINC000334158198 570184174 /nfs/dbraw/zinc/18/41/74/570184174.db2.gz XQYJHWFLTRZTTN-DTQAZKPQSA-N -1 3 468.538 4.856 50 0 JJAAHM Cc1ccc(S(=O)(=O)c2c(NC(=O)C=Cc3ccccc3)nc3[n-]c4ccccc4nc2-3)cc1 ZINC000334158198 570184175 /nfs/dbraw/zinc/18/41/75/570184175.db2.gz XQYJHWFLTRZTTN-DTQAZKPQSA-N -1 3 468.538 4.856 50 0 JJAAHM COC(=O)c1c([N-]C(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000001003027 194001584 /nfs/dbraw/zinc/00/15/84/194001584.db2.gz ZESJQVLEJLOCPZ-LLVKDONJSA-N -1 3 477.537 4.622 50 0 JJAAHM COc1ccc(-c2nc(N3C(=O)c4c(c(Cl)c(Cl)c(Cl)c4Cl)C3=O)n[n-]2)cc1 ZINC000001108363 194026399 /nfs/dbraw/zinc/02/63/99/194026399.db2.gz ZNSNVRPKUYRQIW-UHFFFAOYSA-N -1 3 458.088 4.895 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3ccc(C)cc3)cc2)cc1 ZINC000001147070 194048612 /nfs/dbraw/zinc/04/86/12/194048612.db2.gz HDLZPBHJDNNZEA-UHFFFAOYSA-N -1 3 456.589 4.676 50 0 JJAAHM O=C(CN1C(=O)SC(=Cc2ccc([O-])c(I)c2)C1=O)c1ccc(Cl)cc1 ZINC000001143551 194046134 /nfs/dbraw/zinc/04/61/34/194046134.db2.gz USYVHTZEGJUMTM-PXNMLYILSA-N -1 3 499.713 4.569 50 0 JJAAHM O=C(Cc1csc(Nc2[n-]c(=S)nc3ccccc32)n1)N1CCN(c2ccc(F)cc2)CC1 ZINC000002949204 194177123 /nfs/dbraw/zinc/17/71/23/194177123.db2.gz ODSMNFKJVGDECX-UHFFFAOYSA-N -1 3 480.594 4.523 50 0 JJAAHM COc1ccc(C[N-]S(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2F)cc1 ZINC000003031005 194212632 /nfs/dbraw/zinc/21/26/32/194212632.db2.gz ZRDVOAGMESGQJA-UHFFFAOYSA-N -1 3 483.348 4.872 50 0 JJAAHM CC(C)c1ccc(NC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1 ZINC000003014297 194206801 /nfs/dbraw/zinc/20/68/01/194206801.db2.gz WPPSOWZVCVJYOX-UHFFFAOYSA-N -1 3 487.507 4.982 50 0 JJAAHM CC(C)c1ccc(NC(=O)CSc2nc3n[n-]cc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1 ZINC000003014297 194206803 /nfs/dbraw/zinc/20/68/03/194206803.db2.gz 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Cc1ccc(-c2csc3[n-]c(CN(C[C@H](O)COc4ccccc4C)C(C)C)nc(=O)c23)cc1 ZINC000036207647 525786194 /nfs/dbraw/zinc/78/61/94/525786194.db2.gz ACLVYMHPTPCZCF-NRFANRHFSA-N -1 3 477.630 4.919 50 0 JJAAHM Cc1ccc(-c2csc3[n-]c(CN(CC(C)C)C[C@@H](O)COCc4ccco4)nc(=O)c23)cc1 ZINC000036207632 525786484 /nfs/dbraw/zinc/78/64/84/525786484.db2.gz CCIKDTXEDAMPNJ-HXUWFJFHSA-N -1 3 481.618 4.589 50 0 JJAAHM Cc1ccc(-c2noc(-c3cn(Cc4ccc([N-]S(=O)(=O)c5ccc(F)cc5)cc4)cn3)n2)cc1 ZINC000033254923 525870978 /nfs/dbraw/zinc/87/09/78/525870978.db2.gz MTIAJQDWDUOICS-UHFFFAOYSA-N -1 3 489.532 4.897 50 0 JJAAHM C[C@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)NCc1ccccc1F ZINC000016051221 525983708 /nfs/dbraw/zinc/98/37/08/525983708.db2.gz LSAANSCYHNXNAL-AWEZNQCLSA-N -1 3 453.564 4.729 50 0 JJAAHM C[C@@H](Sc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000023560399 526000879 /nfs/dbraw/zinc/00/08/79/526000879.db2.gz JBRYDGMXLGHABI-SECBINFHSA-N -1 3 492.388 4.531 50 0 JJAAHM Cc1cc(-c2csc(S(=O)(=O)[N-]CC3CCN(Cc4ccc(Cl)cc4)CC3)c2)on1 ZINC000033290266 526049971 /nfs/dbraw/zinc/04/99/71/526049971.db2.gz IJHJLCVRKOFPCG-UHFFFAOYSA-N -1 3 466.028 4.555 50 0 JJAAHM COc1cccc(NC(=O)c2cccc([N-]C(=O)c3nnc(COc4ccc(C)cc4)s3)c2)c1 ZINC000033027746 526203296 /nfs/dbraw/zinc/20/32/96/526203296.db2.gz GXGNCJHUKVIRBP-UHFFFAOYSA-N -1 3 474.542 4.939 50 0 JJAAHM Cc1noc(/C=C\c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3F)cc2)c1NC(=O)C1CC1 ZINC000033171078 526461557 /nfs/dbraw/zinc/46/15/57/526461557.db2.gz HQTUUHPFMRGKKJ-WCIBSUBMSA-N -1 3 459.474 4.581 50 0 JJAAHM Cc1nc(-c2cccs2)sc1C(=O)[N-]c1c2ccccc2oc1C(=O)N1CCOCC1 ZINC000018948570 526615838 /nfs/dbraw/zinc/61/58/38/526615838.db2.gz DLBIJHDZLSGUBI-UHFFFAOYSA-N -1 3 453.545 4.651 50 0 JJAAHM O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)[N-]c1cc(-c2ccccc2Cl)no1 ZINC000020508320 526939566 /nfs/dbraw/zinc/93/95/66/526939566.db2.gz ZUDVJDIAHYEMGF-UHFFFAOYSA-N -1 3 453.838 4.534 50 0 JJAAHM O=C1[N-]C(=Cc2cccn2-c2ccc(I)cc2)C(=O)N1c1cccc(Cl)c1 ZINC000033333160 527041121 /nfs/dbraw/zinc/04/11/21/527041121.db2.gz CKTBAXPTDOJGLW-PDGQHHTCSA-N -1 3 489.700 4.833 50 0 JJAAHM O=C([N-]c1ccc(Br)cc1F)c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000033088471 527159329 /nfs/dbraw/zinc/15/93/29/527159329.db2.gz FNOPHVRVLJVEBQ-UHFFFAOYSA-N -1 3 470.180 4.557 50 0 JJAAHM O=C(Nc1ccc(N2CCCCC2)c(S(=O)(=O)[N-]c2ccccc2Cl)c1)c1ccoc1 ZINC000016226503 527224516 /nfs/dbraw/zinc/22/45/16/527224516.db2.gz GAUBBTLROWSWEM-UHFFFAOYSA-N -1 3 459.955 4.976 50 0 JJAAHM O=S(=O)([N-]c1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1)c1ccc(F)cc1 ZINC000033254933 527248712 /nfs/dbraw/zinc/24/87/12/527248712.db2.gz ITWNWORRYWQRSZ-UHFFFAOYSA-N -1 3 493.495 4.727 50 0 JJAAHM O=S(=O)([N-]c1cccc(CN2CCCC2)c1)c1cc(-c2cc(C(F)(F)F)on2)cs1 ZINC000033299225 527252171 /nfs/dbraw/zinc/25/21/71/527252171.db2.gz ZVVHHRDDSBIWIN-UHFFFAOYSA-N -1 3 457.499 4.819 50 0 JJAAHM O=C(Nc1cccc2nsnc21)c1cccc([N-]S(=O)(=O)Cc2ccc(Cl)cc2)c1 ZINC000033170538 527388958 /nfs/dbraw/zinc/38/89/58/527388958.db2.gz BMIMYPSHFOAQLD-UHFFFAOYSA-N -1 3 458.952 4.539 50 0 JJAAHM CCOc1cc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Br)c1[O-] ZINC000000649769 553731207 /nfs/dbraw/zinc/73/12/07/553731207.db2.gz LGCBJOUXQIDDFT-KRWDZBQOSA-N -1 3 461.341 4.630 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)cc1 ZINC000000674290 553747806 /nfs/dbraw/zinc/74/78/06/553747806.db2.gz JQRSTLQCBDGGFH-UHFFFAOYSA-N -1 3 461.337 4.511 50 0 JJAAHM CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1 ZINC000000674751 553748457 /nfs/dbraw/zinc/74/84/57/553748457.db2.gz PNJWUAFGGWYHJH-UHFFFAOYSA-N -1 3 456.539 4.942 50 0 JJAAHM O=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)Nc1ccccc1[O-] ZINC000000917153 553848425 /nfs/dbraw/zinc/84/84/25/553848425.db2.gz AOEKUICFGKHQDX-UHFFFAOYSA-N -1 3 450.951 4.948 50 0 JJAAHM O=C(Nc1cc(Cl)ccc1[O-])c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 ZINC000001954024 554007433 /nfs/dbraw/zinc/00/74/33/554007433.db2.gz GUUANYFQHOUCRP-UHFFFAOYSA-N -1 3 474.344 4.862 50 0 JJAAHM CCOC(=O)c1c(C)c(C(=O)Nc2ccc(C(=O)OCC)cc2)sc1[N-]C(=O)c1ccco1 ZINC000002059629 554015973 /nfs/dbraw/zinc/01/59/73/554015973.db2.gz QGYFOVAYHLHLSU-UHFFFAOYSA-N -1 3 470.503 4.508 50 0 JJAAHM CCc1cc(=O)oc2c(C)c(OC(=O)[C@H]([N-]S(=O)(=O)c3ccc(C)cc3)c3ccccc3)ccc12 ZINC000002095731 554040312 /nfs/dbraw/zinc/04/03/12/554040312.db2.gz RMSAITZEKICTGS-RUZDIDTESA-N -1 3 491.565 4.597 50 0 biogenic JJAAHM CCOc1cc([C@@H]2c3c(-c4cc(Cl)c(C)cc4[O-])n[nH]c3C(=O)N2Cc2cccnc2)ccc1O ZINC000002226290 554103491 /nfs/dbraw/zinc/10/34/91/554103491.db2.gz GKAFEOYFRPXNRV-RUZDIDTESA-N -1 3 490.947 4.989 50 0 JJAAHM CCOC(=O)[C@]([O-])(c1ccc(N(C)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F ZINC000002316938 554146024 /nfs/dbraw/zinc/14/60/24/554146024.db2.gz WSVKRCGOCCQTDF-GOSISDBHSA-N -1 3 465.255 4.975 50 0 JJAAHM C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000002623656 554247752 /nfs/dbraw/zinc/24/77/52/554247752.db2.gz LAOKKGLJLVZLKS-LBPRGKRZSA-N -1 3 459.453 4.659 50 0 JJAAHM CCC(CC)c1nnc([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)s1 ZINC000002725976 554312090 /nfs/dbraw/zinc/31/20/90/554312090.db2.gz PAYCCDYTVBPUOX-UHFFFAOYSA-N -1 3 457.021 4.522 50 0 JJAAHM FC(F)(F)c1nn(Cc2n[n-]c(=S)n2-c2cnn(Cc3ccccc3)c2)c(C2CC2)c1Cl ZINC000002809442 554359511 /nfs/dbraw/zinc/35/95/11/554359511.db2.gz XDUGGBURXSENPQ-UHFFFAOYSA-N -1 3 479.919 4.595 50 0 JJAAHM CCN(CC(=O)Nc1cc(Cl)ccc1C)Cc1nc(=O)c2c(-c3ccco3)csc2[n-]1 ZINC000008755661 554657824 /nfs/dbraw/zinc/65/78/24/554657824.db2.gz GEJUXINTUKUTBU-UHFFFAOYSA-N -1 3 456.955 4.667 50 0 JJAAHM O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)Nc1c(Cl)cccc1C(F)(F)F ZINC000008988538 554850922 /nfs/dbraw/zinc/85/09/22/554850922.db2.gz GEBBRTISDROWKC-UHFFFAOYSA-N -1 3 479.871 4.924 50 0 JJAAHM CC(=O)[C@@H]1C(=C([O-])c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(C)ccc3N12 ZINC000009009855 554863482 /nfs/dbraw/zinc/86/34/82/554863482.db2.gz IMVYVTQUFREZRA-ZOJNDGCKSA-N -1 3 454.551 4.619 50 0 JJAAHM O=C(Nc1ccccc1)Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N1CCOCC1 ZINC000009154334 554944728 /nfs/dbraw/zinc/94/47/28/554944728.db2.gz YLEKGTDRPFDUFF-UHFFFAOYSA-N -1 3 486.981 4.621 50 0 JJAAHM COc1c(C)cc(S(=O)(=O)[N-]c2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)cc1C ZINC000009169543 554953075 /nfs/dbraw/zinc/95/30/75/554953075.db2.gz JOIDUPXEFDYXFE-UHFFFAOYSA-N -1 3 474.623 4.911 50 0 JJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=S)NC(=O)c3cccs3)c2)c(C)c1 ZINC000009183524 554955835 /nfs/dbraw/zinc/95/58/35/554955835.db2.gz ZFXFZOCDWOHVIL-UHFFFAOYSA-N -1 3 459.618 4.601 50 0 JJAAHM Cn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cc(Br)ccc1[O-] ZINC000009226025 554998592 /nfs/dbraw/zinc/99/85/92/554998592.db2.gz NRGPXRCWHBJSDR-UHFFFAOYSA-N -1 3 488.194 4.988 50 0 JJAAHM CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccccc1[O-] ZINC000009235794 555009784 /nfs/dbraw/zinc/00/97/84/555009784.db2.gz QNNXBCVZFCLIRC-UHFFFAOYSA-N -1 3 451.577 4.833 50 0 JJAAHM Cc1cc([O-])c(-c2n[nH]c3c2[C@@H](c2cccc(OCCC(C)C)c2)N(CCO)C3=O)cc1Cl ZINC000009242898 555017723 /nfs/dbraw/zinc/01/77/23/555017723.db2.gz HKTRWRIWQXJMLV-XMMPIXPASA-N -1 3 469.969 4.707 50 0 JJAAHM Cc1cc([O-])c(-c2n[nH]c3c2[C@H](c2cccc(OCCC(C)C)c2)N(CCO)C3=O)cc1Cl ZINC000009242899 555017767 /nfs/dbraw/zinc/01/77/67/555017767.db2.gz HKTRWRIWQXJMLV-DEOSSOPVSA-N -1 3 469.969 4.707 50 0 JJAAHM Cc1cc([O-])c(-c2n[nH]c3c2[C@H](c2ccc(C(C)(C)C)cc2)N(CCCO)C3=O)cc1Cl ZINC000009243253 555018232 /nfs/dbraw/zinc/01/82/32/555018232.db2.gz AHTSQHDJVGKHLN-QHCPKHFHSA-N -1 3 453.970 4.969 50 0 JJAAHM CC[C@H](C(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)CC1)c1cccc(Cl)c1 ZINC000009250988 555024483 /nfs/dbraw/zinc/02/44/83/555024483.db2.gz YJXLYZSHTISGTP-NRFANRHFSA-N -1 3 490.995 4.528 50 0 JJAAHM CC[C@H](C(=O)[N-]c1cc(-c2cccc(Cl)c2)no1)n1c2ccccc2c2nc(=O)cc(C)n21 ZINC000009251495 555025438 /nfs/dbraw/zinc/02/54/38/555025438.db2.gz QRCHQPBLQAYJQJ-LJQANCHMSA-N -1 3 461.909 4.856 50 0 JJAAHM CS(=O)(=O)[N-]c1ccc(C(=O)CSc2nc(-c3cccs3)nc3ccccc32)cc1 ZINC000009254788 555030489 /nfs/dbraw/zinc/03/04/89/555030489.db2.gz XUCMKENZCKOZMN-UHFFFAOYSA-N -1 3 455.586 4.705 50 0 JJAAHM C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000009377678 555139150 /nfs/dbraw/zinc/13/91/50/555139150.db2.gz KFJVWWJNVWOSDU-HXUWFJFHSA-N -1 3 495.608 4.818 50 0 JJAAHM O=C(CCc1nc2ccccc2s1)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000009377821 555139524 /nfs/dbraw/zinc/13/95/24/555139524.db2.gz JCPKJIAWHARWFJ-UHFFFAOYSA-N -1 3 455.536 4.808 50 0 JJAAHM C[C@H](NC(=O)CN1CCC(C(=O)Nc2ccccc2[O-])CC1)c1ccc(-c2ccccc2)cc1 ZINC000009515115 555306164 /nfs/dbraw/zinc/30/61/64/555306164.db2.gz NHYBCEPMYJONRA-FQEVSTJZSA-N -1 3 457.574 4.587 50 0 JJAAHM COc1cc(C)c(S(=O)(=O)[N-]c2cccc(-c3ccc(N4CCCCC4)nn3)c2)cc1C ZINC000009529526 555323698 /nfs/dbraw/zinc/32/36/98/555323698.db2.gz OCWGBAPNOSROPE-UHFFFAOYSA-N -1 3 452.580 4.560 50 0 JJAAHM COc1ccc2c(c1)n(Cc1ccccc1F)c(C(=O)[O-])c2CNCc1ccc2c(c1)OCO2 ZINC000009531936 555326812 /nfs/dbraw/zinc/32/68/12/555326812.db2.gz PDAFOJSWLLYRFJ-UHFFFAOYSA-N -1 3 462.477 4.554 50 0 JJAAHM CCc1cc2c(CSc3nnc(-c4ccc(Cl)cc4)n3CCOC)cc(=O)oc2cc1[O-] ZINC000013149609 555352909 /nfs/dbraw/zinc/35/29/09/555352909.db2.gz SIRMJTGKUOBWIL-UHFFFAOYSA-N -1 3 471.966 4.912 50 0 JJAAHM Cc1ccc(S(=O)(=O)N2CCCc3cc([N-]S(=O)(=O)c4ccc(C)cc4C)ccc32)cc1 ZINC000009569297 555366443 /nfs/dbraw/zinc/36/64/43/555366443.db2.gz CBVJJRHGFAKBJE-UHFFFAOYSA-N -1 3 470.616 4.554 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c(C)c1 ZINC000009572485 555369237 /nfs/dbraw/zinc/36/92/37/555369237.db2.gz ZASTVVPUIVEGAR-UHFFFAOYSA-N -1 3 451.596 4.855 50 0 JJAAHM CCN(CC)c1cc(C)nc(Nc2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)n1 ZINC000009572539 555369636 /nfs/dbraw/zinc/36/96/36/555369636.db2.gz WWXASCOQZCLHSX-UHFFFAOYSA-N -1 3 490.427 4.938 50 0 JJAAHM COc1ccc(NC(=O)c2ccc(C)o2)cc1S(=O)(=O)[N-]c1cc(C)ccc1Br ZINC000009585179 555394615 /nfs/dbraw/zinc/39/46/15/555394615.db2.gz LSDGDDQZLHQIFI-UHFFFAOYSA-N -1 3 479.352 4.721 50 0 JJAAHM CCN(C(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C)c1ccc([C@@]([O-])(C(=O)OC)C(F)(F)F)cc1 ZINC000013601060 555530025 /nfs/dbraw/zinc/53/00/25/555530025.db2.gz TZRYRQSCPXRUSR-FRIZHTMISA-N -1 3 468.299 4.554 50 0 JJAAHM COc1ccccc1C1=NN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)[C@]([O-])(C(F)(F)F)C1 ZINC000013643036 555548492 /nfs/dbraw/zinc/54/84/92/555548492.db2.gz ZEJCSZRCAHEDHF-GOSISDBHSA-N -1 3 472.345 4.629 50 0 JJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2c1ccc(F)cc1 ZINC000013659782 555555773 /nfs/dbraw/zinc/55/57/73/555555773.db2.gz JOJPVLTWMUJQIU-NJDAHSKKSA-N -1 3 467.294 4.639 50 0 JJAAHM Cc1ccccc1Cc1c(C)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[n-]c1=O ZINC000019991314 555576615 /nfs/dbraw/zinc/57/66/15/555576615.db2.gz CDQDAKFZYITOOL-UHFFFAOYSA-N -1 3 464.613 4.889 50 0 JJAAHM CCc1ccc(NC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000020154372 555673765 /nfs/dbraw/zinc/67/37/65/555673765.db2.gz SEUIKBMKPXQTOP-SFHVURJKSA-N -1 3 493.448 4.601 50 0 JJAAHM O=C(NCCC1=CCCCC1)C1CCC(C[N-]S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000020154316 555673899 /nfs/dbraw/zinc/67/38/99/555673899.db2.gz ISGYGKDJMKCAJX-UHFFFAOYSA-N -1 3 489.501 4.602 50 0 JJAAHM Cc1ccc(NC(=O)CCc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000014129540 555699288 /nfs/dbraw/zinc/69/92/88/555699288.db2.gz PHRUAWSUHKIVDY-UHFFFAOYSA-N -1 3 478.549 4.692 50 0 JJAAHM COc1ccc(-c2cc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)ccc2OC(F)F)cc1 ZINC000010515676 555722230 /nfs/dbraw/zinc/72/22/30/555722230.db2.gz HLVPOCPQKOTTHT-UHFFFAOYSA-N -1 3 462.474 4.723 50 0 JJAAHM Cc1cnc(NC(=O)c2cccc(S(=O)(=O)[N-]c3cc(C)ccc3Br)c2)s1 ZINC000010556645 555727092 /nfs/dbraw/zinc/72/70/92/555727092.db2.gz GAKOQGYYUNALQH-UHFFFAOYSA-N -1 3 466.382 4.576 50 0 JJAAHM CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)cc1OCC ZINC000010935290 555747967 /nfs/dbraw/zinc/74/79/67/555747967.db2.gz CQWLDTWGBUEWSN-UHFFFAOYSA-N -1 3 458.511 4.676 50 0 JJAAHM C[C@@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000014247121 555750565 /nfs/dbraw/zinc/75/05/65/555750565.db2.gz ZRVOHUZGVMRNJL-CYBMUJFWSA-N -1 3 465.556 4.641 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)cc1C ZINC000011025646 555754558 /nfs/dbraw/zinc/75/45/58/555754558.db2.gz BKEICTPUGKKPNR-UHFFFAOYSA-N -1 3 476.645 4.616 50 0 JJAAHM Cc1c2ccc3ccccc3c2oc1C(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011449691 555781062 /nfs/dbraw/zinc/78/10/62/555781062.db2.gz FMDIEIFKEFKDGS-UHFFFAOYSA-N -1 3 454.573 4.539 50 0 JJAAHM CCN(CC)S(=O)(=O)c1ccc(C(=O)[N-]c2c3ccccc3oc2C(=O)Nc2ccccc2)cc1 ZINC000011758386 555810670 /nfs/dbraw/zinc/81/06/70/555810670.db2.gz ODLDKQCXSWECME-UHFFFAOYSA-N -1 3 491.569 4.968 50 0 JJAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccccc3F)c2)c1 ZINC000015422156 555908081 /nfs/dbraw/zinc/90/80/81/555908081.db2.gz PDGDBFXZOBQDOD-UHFFFAOYSA-N -1 3 463.328 4.950 50 0 JJAAHM COc1ccc([C@H]2[C@H](C(=O)[O-])c3ccccc3C(=O)N2C2CCN(Cc3ccccc3)CC2)cc1 ZINC000012367897 555960398 /nfs/dbraw/zinc/96/03/98/555960398.db2.gz IJRSMEXSLUSHAK-SXOMAYOGSA-N -1 3 470.569 4.725 50 0 JJAAHM Cc1ccccc1-c1nc2scc(CC[N-]S(=O)(=O)c3cc(Cl)ccc3Cl)n2n1 ZINC000015783901 556002778 /nfs/dbraw/zinc/00/27/78/556002778.db2.gz IDAZIWHZLCGQLW-UHFFFAOYSA-N -1 3 467.403 4.594 50 0 JJAAHM Cc1c(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)cnn1-c1ccc(C)cc1 ZINC000012536109 556008959 /nfs/dbraw/zinc/00/89/59/556008959.db2.gz JTXRJWXOYXDWQL-UHFFFAOYSA-N -1 3 464.522 4.681 50 0 JJAAHM C[C@@H](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000023221412 556031824 /nfs/dbraw/zinc/03/18/24/556031824.db2.gz AOHSVMXCRRKSEB-SNVBAGLBSA-N -1 3 483.386 4.524 50 0 JJAAHM Cc1ccc(-c2nc3scc(CC[N-]S(=O)(=O)c4cc(Cl)ccc4Cl)n3n2)cc1 ZINC000015881828 556054165 /nfs/dbraw/zinc/05/41/65/556054165.db2.gz TVPRUORUWAEDSU-UHFFFAOYSA-N -1 3 467.403 4.594 50 0 JJAAHM O=C([N-]c1nnc(Cc2ccccc2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000012569113 556070915 /nfs/dbraw/zinc/07/09/15/556070915.db2.gz OTSZFGJTVLOGJF-UHFFFAOYSA-N -1 3 491.038 4.599 50 0 JJAAHM Cc1cc2oc(=O)cc(CSc3nc4c(cnn4-c4ccccc4)c(=O)[n-]3)c2cc1C(C)C ZINC000012586404 556083539 /nfs/dbraw/zinc/08/35/39/556083539.db2.gz MGHNWSQXURDQEZ-UHFFFAOYSA-N -1 3 458.543 4.939 50 0 JJAAHM CCCn1nc(C(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3Cl)c2)c2ccccc2c1=O ZINC000016044236 556124018 /nfs/dbraw/zinc/12/40/18/556124018.db2.gz NYCDBSLKDVEPSJ-UHFFFAOYSA-N -1 3 496.976 4.513 50 0 JJAAHM C[C@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)N(C)Cc1ccsc1 ZINC000012918983 556138284 /nfs/dbraw/zinc/13/82/84/556138284.db2.gz JZNRLLHNFIAMOF-AWEZNQCLSA-N -1 3 455.630 4.993 50 0 JJAAHM [O-]c1cc(OCCN2CCN(c3ccccc3F)CC2)ccc1-c1n[nH]cc1-c1ccccc1 ZINC000024986918 556170059 /nfs/dbraw/zinc/17/00/59/556170059.db2.gz VZSYSTMRJQPRQB-UHFFFAOYSA-N -1 3 458.537 4.789 50 0 JJAAHM [O-][C@]1(C(F)(F)F)C2=C(NN1c1nc(-c3ccc(Cl)cc3)cs1)c1ccccc1OC2 ZINC000016957644 556188886 /nfs/dbraw/zinc/18/88/86/556188886.db2.gz NCKKYGLSEXQYJW-LIRRHRJNSA-N -1 3 451.857 4.947 50 0 JJAAHM CN(CC(=O)Nc1cccc(F)c1)Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1 ZINC000013000910 556193776 /nfs/dbraw/zinc/19/37/76/556193776.db2.gz DDRUONNJBZTLBJ-UHFFFAOYSA-N -1 3 456.930 4.515 50 0 JJAAHM COc1cc(S(=O)(=O)[N-]c2ccc(Nc3nc(C)cc(N4CCCCC4)n3)cc2)c(C)cc1C ZINC000017010320 556200046 /nfs/dbraw/zinc/20/00/46/556200046.db2.gz RNJOZYXZCDMIIK-UHFFFAOYSA-N -1 3 481.622 4.945 50 0 JJAAHM COc1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000013010192 556202622 /nfs/dbraw/zinc/20/26/22/556202622.db2.gz HCZVYRKDDVCVTN-UHFFFAOYSA-N -1 3 499.401 4.567 50 0 JJAAHM Cc1cccc(-c2nc3scc(CC[N-]S(=O)(=O)c4cc(Cl)ccc4Cl)n3n2)c1 ZINC000017135549 556221903 /nfs/dbraw/zinc/22/19/03/556221903.db2.gz QOAMEFPEJIZNGL-UHFFFAOYSA-N -1 3 467.403 4.594 50 0 JJAAHM COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1 ZINC000017752378 556266187 /nfs/dbraw/zinc/26/61/87/556266187.db2.gz GAZHQWQMDQVGHO-VXNXHJTFSA-N -1 3 478.932 4.717 50 0 JJAAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000017916858 556271373 /nfs/dbraw/zinc/27/13/73/556271373.db2.gz DTCMDRMUZCKVQO-BDTNDASRSA-N -1 3 479.330 4.509 50 0 JJAAHM COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000017968300 556273576 /nfs/dbraw/zinc/27/35/76/556273576.db2.gz LAPBPRQUNKXYNB-VSKRKVRLSA-N -1 3 497.334 4.831 50 0 JJAAHM CCN(CC)[C@H](CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1)c1ccccc1 ZINC000018019206 556276795 /nfs/dbraw/zinc/27/67/95/556276795.db2.gz XBBDQLDCDUFHHA-RUZDIDTESA-N -1 3 465.619 4.609 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018066762 556282664 /nfs/dbraw/zinc/28/26/64/556282664.db2.gz QZXIZLNPZVLRRS-CYXNTTPDSA-N -1 3 450.494 4.900 50 0 JJAAHM CCOC(=O)c1c(C)c(C(C)=O)sc1[N-]C(=O)c1cc(-c2ccc3c(c2)C[C@@H](C)O3)on1 ZINC000028286983 556327547 /nfs/dbraw/zinc/32/75/47/556327547.db2.gz BVDLFFSWQJVQPO-LLVKDONJSA-N -1 3 454.504 4.667 50 0 JJAAHM O=C(O[C@@H](C[N-]S(=O)(=O)c1ccc(Cl)s1)c1ccccc1)c1ccc(OC(F)F)cc1 ZINC000013131804 556358152 /nfs/dbraw/zinc/35/81/52/556358152.db2.gz IFQLTMWXOXMFHJ-INIZCTEOSA-N -1 3 487.933 4.880 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)OCC(=O)N(C)c3ccccc3)ccc2C)c(C)c1 ZINC000013134280 556362441 /nfs/dbraw/zinc/36/24/41/556362441.db2.gz KTOYKLHINXUULV-UHFFFAOYSA-N -1 3 480.586 4.541 50 0 JJAAHM COc1c(C)cnc(CN2CCN([C@@H](C(=O)[O-])c3c4ccccc4[nH]c3-c3ccccc3)CC2)c1C ZINC000031808745 556405580 /nfs/dbraw/zinc/40/55/80/556405580.db2.gz GLYWENJUFAKNJD-HHHXNRCGSA-N -1 3 484.600 4.799 50 0 JJAAHM COc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)[O-])c2c[nH]c4cc(F)ccc42)CC3)cc1OC ZINC000031814157 556406817 /nfs/dbraw/zinc/40/68/17/556406817.db2.gz GBOKJPVBFOUHBW-JOCHJYFZSA-N -1 3 467.522 4.632 50 0 JJAAHM O=C([O-])[C@@H](c1c[nH]c2ccc(Cl)cc21)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000032103095 556417305 /nfs/dbraw/zinc/41/73/05/556417305.db2.gz VDTJCDVYIGGJRX-LJQANCHMSA-N -1 3 452.864 4.573 50 0 JJAAHM C[C@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032835736 556506804 /nfs/dbraw/zinc/50/68/04/556506804.db2.gz SHIUEWILCYARIV-INIZCTEOSA-N -1 3 498.655 4.790 50 0 JJAAHM Cc1ccc(-c2cc(C(=O)[N-]c3cc(S(=O)(=O)N4CCCCC4)ccc3OC(C)C)on2)cc1 ZINC000032833327 556506820 /nfs/dbraw/zinc/50/68/20/556506820.db2.gz VWSWFSDSXDMCLG-UHFFFAOYSA-N -1 3 483.590 4.864 50 0 JJAAHM Cc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000008687990 562953720 /nfs/dbraw/zinc/95/37/20/562953720.db2.gz HQPUGRYKEOIIOE-UHFFFAOYSA-N -1 3 477.970 4.715 50 0 aggregator JJAAHM O=C(Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000008710300 569595703 /nfs/dbraw/zinc/59/57/03/569595703.db2.gz WRDNTIXLDDPITD-SFHVURJKSA-N -1 3 496.564 4.509 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2C(=O)[O-])cc1C ZINC000063620120 569615756 /nfs/dbraw/zinc/61/57/56/569615756.db2.gz WURLYAIYLXIJIZ-UHFFFAOYSA-N -1 3 485.650 4.566 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(Nc3cc(C)nc(N4CCCC4)n3)cc2)c(C)c1 ZINC000064802090 569631848 /nfs/dbraw/zinc/63/18/48/569631848.db2.gz UJJUWFYEHHDOHS-UHFFFAOYSA-N -1 3 451.596 4.855 50 0 JJAAHM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccccc3F)c(C)n2C)sc1C(=O)N1CCCCCC1 ZINC000065036273 569653237 /nfs/dbraw/zinc/65/32/37/569653237.db2.gz VRYMZYPVBUHKKR-UHFFFAOYSA-N -1 3 490.626 4.722 50 0 JJAAHM CCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2)nc1 ZINC000065063591 569657023 /nfs/dbraw/zinc/65/70/23/569657023.db2.gz UVVHWAXTEVPQMG-UHFFFAOYSA-N -1 3 453.564 4.740 50 0 JJAAHM Cc1nc(-c2csc(S(=O)(=O)[N-]C[C@@H](C)c3ccccc3)c2)sc1C(=O)N1CCCCC1 ZINC000065117139 569667039 /nfs/dbraw/zinc/66/70/39/569667039.db2.gz VLVDWTLNZZWFAT-MRXNPFEDSA-N -1 3 489.688 4.888 50 0 JJAAHM Cc1nc(-c2csc(S(=O)(=O)[N-]C[C@H](C)c3ccccc3)c2)sc1C(=O)N1CCCCC1 ZINC000065117141 569667063 /nfs/dbraw/zinc/66/70/63/569667063.db2.gz VLVDWTLNZZWFAT-INIZCTEOSA-N -1 3 489.688 4.888 50 0 JJAAHM Cc1nc(-c2csc(S(=O)(=O)[N-]C3CCCCCC3)c2)sc1C(=O)N1CCCCC1 ZINC000065117079 569667073 /nfs/dbraw/zinc/66/70/73/569667073.db2.gz AFXNTVNJEHUXIJ-UHFFFAOYSA-N -1 3 467.682 4.807 50 0 JJAAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1[O-])C[C@H](c1ccc(OC)c(OC)c1)N2 ZINC000065298590 569670874 /nfs/dbraw/zinc/67/08/74/569670874.db2.gz KMMSFWINBYCETP-LJQANCHMSA-N -1 3 487.984 4.535 50 0 biogenic JJAAHM CCCN(Cc1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1N(C)C)C(=O)c1ccc(F)cc1 ZINC000034921857 569672653 /nfs/dbraw/zinc/67/26/53/569672653.db2.gz DIGOVQIXTUPCEK-UHFFFAOYSA-N -1 3 487.572 4.884 50 0 JJAAHM Cc1cc2nc(SCC(=O)N(Cc3ccccc3)c3ccc(Br)cc3)[n-]c(=O)c2[nH]1 ZINC000067235819 569681365 /nfs/dbraw/zinc/68/13/65/569681365.db2.gz MTVFAJMWUMJHDD-UHFFFAOYSA-N -1 3 483.391 4.648 50 0 JJAAHM COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccccc3C(C)C)[n-]c(=O)c2C1 ZINC000067291429 569685569 /nfs/dbraw/zinc/68/55/69/569685569.db2.gz PIPJUBJHKCHFNF-UHFFFAOYSA-N -1 3 478.618 4.603 50 0 JJAAHM CCOC(=O)c1c([N-]C(=O)c2c(C)oc3ncn(C4CCCC4)c(=O)c32)sc2c1CCCC2 ZINC000035672144 569706329 /nfs/dbraw/zinc/70/63/29/569706329.db2.gz XUDSNBXHYXTWDR-UHFFFAOYSA-N -1 3 469.563 4.782 50 0 JJAAHM CCOc1nc(-c2cccc(F)c2)n(-c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)n1 ZINC000035794524 569711156 /nfs/dbraw/zinc/71/11/56/569711156.db2.gz ONFGEIYPEWRXIM-UHFFFAOYSA-N -1 3 452.511 4.581 50 0 JJAAHM COc1ccccc1N1CCN(Cc2nc(=O)c3c(-c4ccc(Cl)cc4)csc3[n-]2)CC1 ZINC000096035918 569732150 /nfs/dbraw/zinc/73/21/50/569732150.db2.gz ORJCRSAWGIOQBI-UHFFFAOYSA-N -1 3 466.994 4.636 50 0 JJAAHM COc1cc(OC)c([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)cc1OC ZINC000096221131 569738577 /nfs/dbraw/zinc/73/85/77/569738577.db2.gz PGAZBPUGEGVBNU-GOSISDBHSA-N -1 3 474.465 4.632 50 0 biogenic JJAAHM COc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)c(OC)c1OC ZINC000096221867 569739304 /nfs/dbraw/zinc/73/93/04/569739304.db2.gz NHAQJHXCFZHUGY-SFHVURJKSA-N -1 3 474.465 4.632 50 0 biogenic JJAAHM 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Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Br)C([O-])=C3ON2c2ccccc2)cc1 ZINC000101099608 569782574 /nfs/dbraw/zinc/78/25/74/569782574.db2.gz SLSDYWCIKPKNLR-VSKRKVRLSA-N -1 3 463.331 4.809 50 0 JJAAHM Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc(C(C)C)cc1 ZINC000102289240 569811899 /nfs/dbraw/zinc/81/18/99/569811899.db2.gz GRHAFFXQTVHEJF-VXKWHMMOSA-N -1 3 454.592 4.594 50 0 JJAAHM O=C([O-])C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCN(Cc2ccccc2)CC1 ZINC000039928021 569812178 /nfs/dbraw/zinc/81/21/78/569812178.db2.gz WKLRECFIZDPMRO-UHFFFAOYSA-N -1 3 456.542 4.645 50 0 JJAAHM Cc1cc(-c2cc(C(=O)OCC(=O)[N-]c3cc(C(C)(C)C)no3)c3c(C)noc3n2)c(C)s1 ZINC000040024893 569814157 /nfs/dbraw/zinc/81/41/57/569814157.db2.gz TZABFACZMMUEHX-UHFFFAOYSA-N -1 3 468.535 4.958 50 0 JJAAHM COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(Br)c2)c1 ZINC000102663005 569815265 /nfs/dbraw/zinc/81/52/65/569815265.db2.gz QKZMJQOZAPPNGO-BHIFYINESA-N -1 3 479.330 4.509 50 0 JJAAHM 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CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000016065726 519483708 /nfs/dbraw/zinc/48/37/08/519483708.db2.gz WYPPGJOHPRDMPI-XMMPIXPASA-N -1 3 479.533 4.529 50 0 JJAAHM CC(C)CN(Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1)C[C@@H](O)COC(C)(C)C ZINC000036206127 519718756 /nfs/dbraw/zinc/71/87/56/519718756.db2.gz JFGLUXMOVLYNAN-GOSISDBHSA-N -1 3 478.058 4.939 50 0 JJAAHM CC(=O)Nc1cccc(Nc2nnc(SCc3cc(=O)oc4c(C)c([O-])ccc34)s2)c1 ZINC000023079378 519745331 /nfs/dbraw/zinc/74/53/31/519745331.db2.gz XBNPLHXZJGFORU-UHFFFAOYSA-N -1 3 454.533 4.653 50 0 JJAAHM CC(C)COC[C@H](O)CN(Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1)C(C)C ZINC000036206186 519757349 /nfs/dbraw/zinc/75/73/49/519757349.db2.gz BHHZCLGCVWRDIT-GOSISDBHSA-N -1 3 464.031 4.549 50 0 JJAAHM CCOC[C@@H](O)CN(Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[n-]1)C1CCCCC1 ZINC000036206528 520095796 /nfs/dbraw/zinc/09/57/96/520095796.db2.gz ZWOWJMJGLNUWEZ-FQEVSTJZSA-N -1 3 469.651 4.801 50 0 JJAAHM CCCCCCc1cc2cc(C(N)=O)/c(=N/c3sc4c(c3C(N)=O)CCCC4)oc2cc1[O-] ZINC000004177575 520136801 /nfs/dbraw/zinc/13/68/01/520136801.db2.gz QBJDKAGHKWJMFP-COOPMVRXSA-N -1 3 467.591 4.632 50 0 JJAAHM CCCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)cc1OC ZINC000012860405 520337918 /nfs/dbraw/zinc/33/79/18/520337918.db2.gz ULKLGZZBGUAYPN-UHFFFAOYSA-N -1 3 458.511 4.676 50 0 JJAAHM CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1[O-] ZINC000033293547 520627120 /nfs/dbraw/zinc/62/71/20/520627120.db2.gz HWXLXUKVYQVCRI-CXUHLZMHSA-N -1 3 499.301 4.771 50 0 JJAAHM CCOC([O-])=NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1 ZINC000009633840 520971706 /nfs/dbraw/zinc/97/17/06/520971706.db2.gz CVOSPOJWBPEXOS-UHFFFAOYSA-N -1 3 452.580 4.656 50 0 JJAAHM CCOC(=O)[N-]C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1 ZINC000009633840 520971715 /nfs/dbraw/zinc/97/17/15/520971715.db2.gz CVOSPOJWBPEXOS-UHFFFAOYSA-N -1 3 452.580 4.656 50 0 JJAAHM CCCCSc1nnc2c(n1)O[C@]1([N-]c3ccccc3-2)C(=O)Nc2ccc(Br)cc21 ZINC000002914642 520980090 /nfs/dbraw/zinc/98/00/90/520980090.db2.gz WYDKKIHOXPNVNL-NRFANRHFSA-N -1 3 484.379 4.803 50 0 biogenic JJAAHM CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCC(=O)N3Cc2ccccc2)c(C)c1 ZINC000008840682 521216839 /nfs/dbraw/zinc/21/68/39/521216839.db2.gz YAIZNFJWLVQYIL-UHFFFAOYSA-N -1 3 477.586 4.624 50 0 JJAAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1)C(F)(F)F ZINC000012412341 521350055 /nfs/dbraw/zinc/35/00/55/521350055.db2.gz YMZSUBWUSBECBL-GOSISDBHSA-N -1 3 466.239 4.567 50 0 JJAAHM CCOC(=O)c1ccc2c(c1)nc(-c1ccc(S(=O)(=O)[N-]c3ccccc3F)cc1)n2CC ZINC000048311236 521531248 /nfs/dbraw/zinc/53/12/48/521531248.db2.gz AQVULBJAAZRHTC-UHFFFAOYSA-N -1 3 467.522 4.840 50 0 JJAAHM COc1ccc(-c2csc3[n-]c(CN(C[C@H](O)c4ccccc4)C(C)C)nc(=O)c23)cc1OC ZINC000036205937 523173906 /nfs/dbraw/zinc/17/39/06/523173906.db2.gz LXNNJEXLYVHMLR-FQEVSTJZSA-N -1 3 479.602 4.613 50 0 JJAAHM COCCCN(Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[n-]1)C[C@H](O)c1ccccc1 ZINC000036206529 523270603 /nfs/dbraw/zinc/27/06/03/523270603.db2.gz FBRILTWMENABIQ-QHCPKHFHSA-N -1 3 477.630 4.841 50 0 JJAAHM COc1ccc(/C=C\c2onc(C)c2NC(C)=O)cc1S(=O)(=O)[N-]c1ccc(C)cc1Cl ZINC000033170658 523437538 /nfs/dbraw/zinc/43/75/38/523437538.db2.gz BZFZDEVGXPBOJX-YFHOEESVSA-N -1 3 475.954 4.883 50 0 JJAAHM COc1ccccc1-c1csc2[n-]c(CN(CC(C)C)C[C@@H](O)COc3ccccc3)nc(=O)c12 ZINC000036207117 524278383 /nfs/dbraw/zinc/27/83/83/524278383.db2.gz XQCLRCDODPBIAY-LJQANCHMSA-N -1 3 493.629 4.558 50 0 JJAAHM COc1ccccc1-c1nc(CSc2nc3c(nc[n-]c3=O)n2-c2ccc(C)cc2)c(C)o1 ZINC000012462149 524280710 /nfs/dbraw/zinc/28/07/10/524280710.db2.gz ZHNUYZFQNDRIHO-UHFFFAOYSA-N -1 3 459.531 4.682 50 0 biogenic,in-vitro JJAAHM C[C@@H]1CCC[C@H]([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2F)[C@@H]1C ZINC000005493652 524409006 /nfs/dbraw/zinc/40/90/06/524409006.db2.gz ULJZFUDZHGJYCJ-LPMFXHHGSA-N -1 3 483.403 4.944 50 0 JJAAHM Cc1cc(C)cc(NC(=O)c2cc3ccccc3o/c2=N\[N-]S(=O)(=O)c2ccc(F)c(Cl)c2)c1 ZINC000012437666 524433320 /nfs/dbraw/zinc/43/33/20/524433320.db2.gz RZSYRGPLSCDNBW-COOPMVRXSA-N -1 3 499.951 4.889 50 0 JJAAHM Cc1ccccc1C(=O)Oc1coc(CSc2nnc([N-]C(=O)c3cccs3)s2)cc1=O ZINC000016047908 525067746 /nfs/dbraw/zinc/06/77/46/525067746.db2.gz SOKFBKBHBLCBPO-UHFFFAOYSA-N -1 3 485.568 4.625 50 0 JJAAHM Cc1ccccc1[C@@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1C(=S)NCc1ccccc1 ZINC000046085305 525379445 /nfs/dbraw/zinc/37/94/45/525379445.db2.gz OMIAJWPOZQJIFQ-DEOSSOPVSA-N -1 3 478.643 4.592 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Sc3ccc(C(=O)NC4CC4)cn3)cc2)c(C)c1 ZINC000033138630 525608506 /nfs/dbraw/zinc/60/85/06/525608506.db2.gz IFXOHMXCWCEXSS-UHFFFAOYSA-N -1 3 453.589 4.543 50 0 JJAAHM COc1cccc(-c2csc3[n-]c(CN(C[C@H](O)COc4ccccc4C)C(C)C)nc(=O)c23)c1 ZINC000036207896 525718816 /nfs/dbraw/zinc/71/88/16/525718816.db2.gz HWOKBWCHPBMJGO-FQEVSTJZSA-N -1 3 493.629 4.619 50 0 JJAAHM Cc1ccc(-c2ccc3nncn3n2)cc1S(=O)(=O)[N-]c1ccc(Oc2ccccc2)cc1 ZINC000033269711 525756433 /nfs/dbraw/zinc/75/64/33/525756433.db2.gz VEGVVHXBULSNQO-UHFFFAOYSA-N -1 3 457.515 4.693 50 0 JJAAHM Cc1ccc([C@@H](CN2CCOCC2)NCc2nc(=O)c3c(-c4ccccc4Cl)csc3[n-]2)cc1 ZINC000022800400 525760718 /nfs/dbraw/zinc/76/07/18/525760718.db2.gz YEOPJIBQCUODDI-JOCHJYFZSA-N -1 3 495.048 4.777 50 0 JJAAHM Cc1csc(-c2cc(S(=O)(=O)[N-]c3ccc(F)cc3Cl)cn2CC(=O)N2CCCCC2)n1 ZINC000033307748 526301338 /nfs/dbraw/zinc/30/13/38/526301338.db2.gz KUHYBAFXXPGJJS-UHFFFAOYSA-N -1 3 497.017 4.526 50 0 JJAAHM O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)ccc1N1CCC([NH+]2CCCCC2)CC1 ZINC000033253599 526353076 /nfs/dbraw/zinc/35/30/76/526353076.db2.gz SOKVJWDIMNSPNB-UHFFFAOYSA-N -1 3 497.661 4.519 50 0 JJAAHM Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-]C[C@@H](C)c3ccccc3)s2)c1NC(=O)C1CC1 ZINC000033306650 526458886 /nfs/dbraw/zinc/45/88/86/526458886.db2.gz VHEQUKGJOIXYSW-HBIYDYFMSA-N -1 3 471.604 4.645 50 0 JJAAHM [O-]C(c1ccccc1)=C1[C@@H](c2cccc(Oc3ccccc3)c2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000006148114 526796572 /nfs/dbraw/zinc/79/65/72/526796572.db2.gz QUSHGXPSJCXDML-MIZPHKNDSA-N -1 3 472.488 4.748 50 0 JJAAHM Cn1c(SCc2nc(=O)c3c(-c4ccc(Cl)cc4)csc3[n-]2)nnc1-c1ccco1 ZINC000009633902 527088089 /nfs/dbraw/zinc/08/80/89/527088089.db2.gz CWTYINOVZZEYMQ-UHFFFAOYSA-N -1 3 455.952 4.986 50 0 JJAAHM Cn1c2cc(Cl)c(S(=O)(=O)[N-]C[C@@H](c3ccc(Cl)cc3)C3CCCC3)cc2oc1=O ZINC000012428007 527093946 /nfs/dbraw/zinc/09/39/46/527093946.db2.gz IURBGAHCZVKFSY-MRXNPFEDSA-N -1 3 469.390 4.691 50 0 JJAAHM O=C([N-]c1ccc(F)c(F)c1)c1nnc([C@@H]2CCCN2C(=O)Nc2ccc(F)cc2F)s1 ZINC000064930820 527197129 /nfs/dbraw/zinc/19/71/29/527197129.db2.gz ZYQKGHPJTWZPFA-INIZCTEOSA-N -1 3 465.432 4.716 50 0 JJAAHM O=S(=O)([N-]Cc1cccc(Br)c1)c1ccc(-c2cnc(C3CCC3)o2)s1 ZINC000065004571 527231414 /nfs/dbraw/zinc/23/14/14/527231414.db2.gz AWSYEJJGRXXMLK-UHFFFAOYSA-N -1 3 453.383 4.912 50 0 JJAAHM O=S(=O)([N-]Cc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc(Cl)cc1F ZINC000014730764 527233487 /nfs/dbraw/zinc/23/34/87/527233487.db2.gz CVQISNKXWGFJOS-UHFFFAOYSA-N -1 3 455.942 4.869 50 0 JJAAHM Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)c1ccc(Cl)cc1 ZINC000016261784 527452439 /nfs/dbraw/zinc/45/24/39/527452439.db2.gz GOJQFOKADIFRDJ-QFIPXVFZSA-N -1 3 498.967 4.533 50 0 JJAAHM O=C([O-])[C@@H](c1c2ccccc2[nH]c1-c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020739995 527656320 /nfs/dbraw/zinc/65/63/20/527656320.db2.gz DNOUEUFJWIVKSY-HHHXNRCGSA-N -1 3 469.541 4.507 50 0 JJAAHM COC(=O)C[C@@H](c1ccc(OC)cc1)c1oc(CSc2ccc(F)cc2F)cc(=O)c1[O-] ZINC000096335876 536313345 /nfs/dbraw/zinc/31/33/45/536313345.db2.gz BXYGGKZPMNYLRN-KRWDZBQOSA-N -1 3 462.470 4.620 50 0 JJAAHM CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c21 ZINC000000603603 553711512 /nfs/dbraw/zinc/71/15/12/553711512.db2.gz BCPWNYREAURMOP-UHFFFAOYSA-N -1 3 468.517 4.507 50 0 in-vitro JJAAHM CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c21 ZINC000000603603 553711517 /nfs/dbraw/zinc/71/15/17/553711517.db2.gz BCPWNYREAURMOP-UHFFFAOYSA-N -1 3 468.517 4.507 50 0 in-vitro JJAAHM O=C1Nc2ccc(F)cc2[C@@]12[N-]c1ccccc1-c1nnc(SCc3ccccc3)nc1O2 ZINC000000683390 553755005 /nfs/dbraw/zinc/75/50/05/553755005.db2.gz ZXUITKOCSDQREV-DEOSSOPVSA-N -1 3 457.490 4.579 50 0 biogenic JJAAHM CCOC(=O)c1sc([N-]C(=O)c2cc3nc(-c4ccccc4)cc(C)n3n2)c(C(=O)OCC)c1C ZINC000000829540 553790078 /nfs/dbraw/zinc/79/00/78/553790078.db2.gz COUGQZYMLVVQRV-UHFFFAOYSA-N -1 3 492.557 4.680 50 0 JJAAHM CCOC(=O)[C@]([N-]c1ccc(F)c(F)c1)(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F ZINC000002050615 554010728 /nfs/dbraw/zinc/01/07/28/554010728.db2.gz HWJSRJTZICOULN-KRWDZBQOSA-N -1 3 471.209 4.935 50 0 JJAAHM CCOc1cc([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000002177802 554077860 /nfs/dbraw/zinc/07/78/60/554077860.db2.gz QTFHPQBQTQCLPM-FQEVSTJZSA-N -1 3 482.389 4.972 50 0 JJAAHM CCOC(=O)[C@@]([N-]c1ccc(OC(F)(F)Cl)cc1)(NC(=O)c1ccccc1F)C(F)(F)F ZINC000002192075 554087138 /nfs/dbraw/zinc/08/71/38/554087138.db2.gz SQCUOOUQHVIUDV-QGZVFWFLSA-N -1 3 484.780 4.657 50 0 JJAAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)c(C)c1)C(F)(F)F ZINC000002271410 554127212 /nfs/dbraw/zinc/12/72/12/554127212.db2.gz KCCVLOCKSHTDNF-SFHVURJKSA-N -1 3 450.240 4.867 50 0 JJAAHM O=C(C[C@H]1NCCc2ccccc21)c1c([O-])n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O ZINC000002424152 554200125 /nfs/dbraw/zinc/20/01/25/554200125.db2.gz BFGUDLOCNISPQP-JOCHJYFZSA-N -1 3 469.566 4.523 50 0 JJAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)S1 ZINC000002601851 554240459 /nfs/dbraw/zinc/24/04/59/554240459.db2.gz WSBDRWBOXOLCOX-VWLOTQADSA-N -1 3 475.570 4.846 50 0 JJAAHM O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[n-]1)Nc1nc2ccccc2s1 ZINC000002717865 554303112 /nfs/dbraw/zinc/30/31/12/554303112.db2.gz YYESVONNLGPSTR-UHFFFAOYSA-N -1 3 468.951 4.515 50 0 JJAAHM Cc1ccc(-n2ncc3c2nc(SCC(=O)Nc2ccccc2C(F)(F)F)[n-]c3=O)cc1 ZINC000002717919 554303164 /nfs/dbraw/zinc/30/31/64/554303164.db2.gz WIEZDSJOUMPPPT-UHFFFAOYSA-N -1 3 459.453 4.579 50 0 JJAAHM CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccc(Cl)s3)o2)cc1 ZINC000002723571 554309562 /nfs/dbraw/zinc/30/95/62/554309562.db2.gz QUXGOABCINBYGN-UHFFFAOYSA-N -1 3 480.999 4.657 50 0 JJAAHM CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccc(Cl)s3)o2)cc1 ZINC000002723606 554309886 /nfs/dbraw/zinc/30/98/86/554309886.db2.gz XYGAKVMNXWLMLF-UHFFFAOYSA-N -1 3 488.978 4.525 50 0 JJAAHM C[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000002877114 554399329 /nfs/dbraw/zinc/39/93/29/554399329.db2.gz LEQSVMKWPUIKAY-HNNXBMFYSA-N -1 3 479.385 4.878 50 0 JJAAHM O=C([N-]c1c(F)cc(F)cc1Br)c1cc2nc(C(F)F)cc(C(F)F)n2n1 ZINC000002888907 554407644 /nfs/dbraw/zinc/40/76/44/554407644.db2.gz YRALMORXYIINPU-UHFFFAOYSA-N -1 3 453.140 4.898 50 0 JJAAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1)C(F)(F)F ZINC000003103298 554426134 /nfs/dbraw/zinc/42/61/34/554426134.db2.gz PIAUZFJFGWTLAI-SFHVURJKSA-N -1 3 481.254 4.959 50 0 JJAAHM COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c([O-])c1 ZINC000004123005 554475368 /nfs/dbraw/zinc/47/53/68/554475368.db2.gz WABKDMPPWFLEDT-UHFFFAOYSA-N -1 3 465.556 4.813 50 0 JJAAHM COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1C)[C@@H]2c1cccc(Br)c1 ZINC000006147826 554511054 /nfs/dbraw/zinc/51/10/54/554511054.db2.gz UZERHSVQCGYKMO-DNVJHFABSA-N -1 3 493.357 4.817 50 0 JJAAHM CCCN(CCC)C(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(C(C)C)cc3)cc2c1[O-] ZINC000006296719 554528101 /nfs/dbraw/zinc/52/81/01/554528101.db2.gz MTAUPGHOEYKCFF-UHFFFAOYSA-N -1 3 483.634 4.739 50 0 JJAAHM O=C(Nc1ccc([O-])c(-c2nc3ccccc3s2)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000008895325 554784975 /nfs/dbraw/zinc/78/49/75/554784975.db2.gz HTECFSQEKHSSJC-HXUWFJFHSA-N -1 3 497.573 4.600 50 0 JJAAHM Cc1ccc(NC(=O)CCc2nc(-c3ccsc3)no2)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000008966037 554841634 /nfs/dbraw/zinc/84/16/34/554841634.db2.gz CLAMFIDPZWTCGG-UHFFFAOYSA-N -1 3 486.550 4.618 50 0 JJAAHM O=C(c1ccccc1)[C@@H]1C(=C([O-])c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009111563 554899084 /nfs/dbraw/zinc/89/90/84/554899084.db2.gz NHAQAWKNVZFSDC-YSGXDJDMSA-N -1 3 497.554 4.938 50 0 JJAAHM COc1cc(C)ccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000009144735 554936578 /nfs/dbraw/zinc/93/65/78/554936578.db2.gz PECDJKIGSJYKJC-UHFFFAOYSA-N -1 3 474.966 4.784 50 0 JJAAHM CCCCNC(=O)N([O-])[C@@H]1N(NC(=O)Nc2cccc3ccccc32)C(=S)SC1(C)C ZINC000009144787 554936636 /nfs/dbraw/zinc/93/66/36/554936636.db2.gz GXWMDZWTISWPBR-KRWDZBQOSA-N -1 3 461.613 4.516 50 0 JJAAHM CCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1 ZINC000009172822 554954401 /nfs/dbraw/zinc/95/44/01/554954401.db2.gz FJOJLTZDOJIOES-UHFFFAOYSA-N -1 3 487.622 4.634 50 0 JJAAHM Cc1cc([O-])c(-c2n[nH]c3c2[C@@H](c2ccc(C(C)(C)C)cc2)N(CCCO)C3=O)cc1Cl ZINC000009243252 555018300 /nfs/dbraw/zinc/01/83/00/555018300.db2.gz AHTSQHDJVGKHLN-HSZRJFAPSA-N -1 3 453.970 4.969 50 0 JJAAHM CC(=O)c1sc2[n-]c(CSc3nnc(-c4ccccc4F)n3C3CC3)nc(=O)c2c1C ZINC000009256912 555033095 /nfs/dbraw/zinc/03/30/95/555033095.db2.gz UNOAKEWAVJUWRI-UHFFFAOYSA-N -1 3 455.540 4.520 50 0 JJAAHM Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000009283791 555055739 /nfs/dbraw/zinc/05/57/39/555055739.db2.gz LDOLDGJXOBSFAM-UHFFFAOYSA-N -1 3 487.990 4.746 50 0 JJAAHM COc1ccc(NC(=O)CCCOc2ccccc2)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000009284327 555057170 /nfs/dbraw/zinc/05/71/70/555057170.db2.gz RSOIGFKLKBJTMV-UHFFFAOYSA-N -1 3 474.966 4.947 50 0 JJAAHM CCN(Cc1ccncc1)Cn1c2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)ccc2oc1=S ZINC000009403004 555161060 /nfs/dbraw/zinc/16/10/60/555161060.db2.gz SSSAGHWGKTWZRT-UHFFFAOYSA-N -1 3 484.603 4.648 50 0 JJAAHM Cc1c(C(=O)Nc2ccc(C)cc2C)sc2[n-]c(CSc3nncn3C(C)C)nc(=O)c12 ZINC000009414989 555182205 /nfs/dbraw/zinc/18/22/05/555182205.db2.gz UFMTYGNEZWUSNK-UHFFFAOYSA-N -1 3 468.608 4.627 50 0 JJAAHM O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl ZINC000009461685 555229742 /nfs/dbraw/zinc/22/97/42/555229742.db2.gz RSFJCVZCNSHOPD-UHFFFAOYSA-N -1 3 468.406 4.677 50 0 JJAAHM Cc1sc2[n-]c(CN3CCC(C(=O)N4CCCCCC4)CC3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000009481332 555261117 /nfs/dbraw/zinc/26/11/17/555261117.db2.gz HMPUFLGYPIDQSF-UHFFFAOYSA-N -1 3 478.662 4.883 50 0 JJAAHM O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000009502340 555287016 /nfs/dbraw/zinc/28/70/16/555287016.db2.gz HROZPKKVLDGTCJ-UHFFFAOYSA-N -1 3 468.506 4.920 50 0 JJAAHM O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc(N2CCCC2)c(NC(=S)NCc2ccco2)c1 ZINC000009510046 555298712 /nfs/dbraw/zinc/29/87/12/555298712.db2.gz INCFUOFPEXHJIR-UHFFFAOYSA-N -1 3 491.038 4.821 50 0 JJAAHM COc1ccc2c(CNCc3cc(OC)ccc3OC)c(C(=O)[O-])n(Cc3ccccc3F)c2c1 ZINC000009532049 555327028 /nfs/dbraw/zinc/32/70/28/555327028.db2.gz XZDFHOQDBJIQTH-UHFFFAOYSA-N -1 3 478.520 4.843 50 0 JJAAHM COc1ccc(CNCc2c3ccc(OC)cc3n(Cc3ccc(OC)cc3)c2C(=O)[O-])cc1 ZINC000009532266 555327188 /nfs/dbraw/zinc/32/71/88/555327188.db2.gz HBVMQZGUCHFTRX-UHFFFAOYSA-N -1 3 460.530 4.703 50 0 JJAAHM CCc1ccc(NC(=O)C2CCC(C[N-]S(=O)(=O)c3ccc(Br)s3)CC2)cc1 ZINC000009559540 555354743 /nfs/dbraw/zinc/35/47/43/555354743.db2.gz MXISNVUQGHXWET-UHFFFAOYSA-N -1 3 485.469 4.796 50 0 JJAAHM Cc1ccc(NC(=O)C2CCC(C[N-]S(=O)(=O)c3ccc(Br)s3)CC2)cc1 ZINC000009559569 555355035 /nfs/dbraw/zinc/35/50/35/555355035.db2.gz NULLYGMTUWPITP-UHFFFAOYSA-N -1 3 471.442 4.542 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000009679235 555404755 /nfs/dbraw/zinc/40/47/55/555404755.db2.gz NOHHNFGZBIJFTN-RUZDIDTESA-N -1 3 481.508 4.790 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000009679235 555404758 /nfs/dbraw/zinc/40/47/58/555404758.db2.gz NOHHNFGZBIJFTN-RUZDIDTESA-N -1 3 481.508 4.790 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)c3[n-]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009679354 555405775 /nfs/dbraw/zinc/40/57/75/555405775.db2.gz FRIYOVCPSLZLPI-AREMUKBSSA-N -1 3 499.523 4.726 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)c3n[n-]c(-c4ccc(OC)cc4)c3[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009679354 555405776 /nfs/dbraw/zinc/40/57/76/555405776.db2.gz FRIYOVCPSLZLPI-AREMUKBSSA-N -1 3 499.523 4.726 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)c3[n-]nc(-c4ccc(OCC)cc4)c3[C@H]2c2cccnc2)cc1 ZINC000009679465 555406200 /nfs/dbraw/zinc/40/62/00/555406200.db2.gz FNEPPUCSXVYGGI-RUZDIDTESA-N -1 3 468.513 4.797 50 0 JJAAHM CCOC(=O)c1ccc(N2C(=O)c3n[n-]c(-c4ccc(OCC)cc4)c3[C@H]2c2cccnc2)cc1 ZINC000009679465 555406204 /nfs/dbraw/zinc/40/62/04/555406204.db2.gz FNEPPUCSXVYGGI-RUZDIDTESA-N -1 3 468.513 4.797 50 0 JJAAHM COc1ccc(NC(=O)Cc2cccs2)cc1S(=O)(=O)[N-]c1cc(C)ccc1Br ZINC000009630653 555458267 /nfs/dbraw/zinc/45/82/67/555458267.db2.gz IYVOOHGSJRJKGM-UHFFFAOYSA-N -1 3 495.420 4.810 50 0 JJAAHM CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)[O-])cc2)=N[C@@H]1c1ccc(OCC)cc1 ZINC000009731919 555469267 /nfs/dbraw/zinc/46/92/67/555469267.db2.gz GDXSVTNYGYCNSO-OAQYLSRUSA-N -1 3 454.548 4.554 50 0 JJAAHM COc1cccc(C2=NN(c3nc(-c4ccco4)cc(C(F)(F)F)n3)[C@]([O-])(C(F)(F)F)C2)c1 ZINC000013642962 555548476 /nfs/dbraw/zinc/54/84/76/555548476.db2.gz DFQAOTBVFMGPOO-GOSISDBHSA-N -1 3 472.345 4.629 50 0 JJAAHM COc1ccc(C2=NN(c3nc(-c4ccco4)cc(C(F)(F)F)n3)[C@@]([O-])(C(F)(F)F)C2)cc1 ZINC000013642995 555548541 /nfs/dbraw/zinc/54/85/41/555548541.db2.gz CMYRTGXFZGBWED-SFHVURJKSA-N -1 3 472.345 4.629 50 0 JJAAHM Cc1cc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc(-c2nc3ccccc3s2)c1[O-] ZINC000009962570 555565482 /nfs/dbraw/zinc/56/54/82/555565482.db2.gz KZRMLRJLCJRSBG-UHFFFAOYSA-N -1 3 463.540 4.833 50 0 JJAAHM COc1ccc(-c2cc(C(=O)OCc3nc4ccsc4c(=O)[n-]3)c3ccccc3n2)cc1OC ZINC000010021627 555596735 /nfs/dbraw/zinc/59/67/35/555596735.db2.gz ZDMPOYMLFXXYKQ-UHFFFAOYSA-N -1 3 473.510 4.574 50 0 JJAAHM O=C(Nc1cccc(Cl)c1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000020154347 555673728 /nfs/dbraw/zinc/67/37/28/555673728.db2.gz XWHRPSLUXPCWSG-MRXNPFEDSA-N -1 3 499.839 4.692 50 0 JJAAHM CCOc1ccc(-c2cc([N-]C(=O)COCc3cc(-c4ccco4)on3)on2)cc1OCC ZINC000020177419 555683081 /nfs/dbraw/zinc/68/30/81/555683081.db2.gz WNDWENPAETYULS-UHFFFAOYSA-N -1 3 453.451 4.542 50 0 JJAAHM O=S(=O)([N-][C@@H](c1cccs1)C1CC1)c1cc(Br)ccc1Br ZINC000010683119 555732344 /nfs/dbraw/zinc/73/23/44/555732344.db2.gz DPNAERFIOWCUEZ-CQSZACIVSA-N -1 3 451.205 4.703 50 0 JJAAHM COc1ccc(-c2cc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)ccc2OC(F)F)cc1 ZINC000010515725 555722211 /nfs/dbraw/zinc/72/22/11/555722211.db2.gz CDYBPJKJHRIYMM-UHFFFAOYSA-N -1 3 463.458 4.536 50 0 JJAAHM Cc1cccc(C(C)C)c1NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000020235472 555727935 /nfs/dbraw/zinc/72/79/35/555727935.db2.gz OJXDKKAYHAPRIH-NRFANRHFSA-N -1 3 494.642 4.651 50 0 JJAAHM O=C(c1cc(S(=O)(=O)[N-]c2ccccc2F)ccc1Cl)N1CCc2sccc2C1 ZINC000010922518 555747771 /nfs/dbraw/zinc/74/77/71/555747771.db2.gz FFDAFQZLNVZGDW-UHFFFAOYSA-N -1 3 450.944 4.540 50 0 JJAAHM C/C=C/c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)c(OC)c1 ZINC000014251401 555753819 /nfs/dbraw/zinc/75/38/19/555753819.db2.gz WAVZOWHIASPJHF-XVNBXDOJSA-N -1 3 470.522 4.686 50 0 JJAAHM Cc1ccc(NC(=O)c2cc3ccccc3o/c2=N\[N-]S(=O)(=O)c2ccc(F)c(Cl)c2)cc1 ZINC000020323523 555771569 /nfs/dbraw/zinc/77/15/69/555771569.db2.gz CATGWNLCJLUEQO-VYIQYICTSA-N -1 3 485.924 4.580 50 0 JJAAHM Cn1c(SCC2CCCCC2)nnc1[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc(F)c1 ZINC000014999518 555844037 /nfs/dbraw/zinc/84/40/37/555844037.db2.gz AULKVPHGJHKNRT-QFIPXVFZSA-N -1 3 488.654 4.889 50 0 JJAAHM [O-]c1c([C@@H](c2ccccc2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncnn12 ZINC000022031148 555864490 /nfs/dbraw/zinc/86/44/90/555864490.db2.gz YYEBTVSOFYWBIE-RUZDIDTESA-N -1 3 481.625 4.993 50 0 JJAAHM [O-]c1c([C@H](c2ccccc2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncnn12 ZINC000022031144 555864534 /nfs/dbraw/zinc/86/45/34/555864534.db2.gz YYEBTVSOFYWBIE-VWLOTQADSA-N -1 3 481.625 4.993 50 0 JJAAHM O=C(CN1CCC(C(=O)Nc2ccccc2[O-])CC1)Nc1ccccc1SCc1ccccc1 ZINC000015044529 555865931 /nfs/dbraw/zinc/86/59/31/555865931.db2.gz RTEGRZINZOFOAI-UHFFFAOYSA-N -1 3 475.614 4.974 50 0 JJAAHM CCc1cc2c(CSc3nnc(CN4CCCCC4)n3Cc3ccccc3)cc(=O)oc2cc1[O-] ZINC000015127782 555879209 /nfs/dbraw/zinc/87/92/09/555879209.db2.gz GAPZOCWIVUOHCL-UHFFFAOYSA-N -1 3 490.629 4.979 50 0 JJAAHM COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc([O-])c(-c2nc3ccccc3s2)c1 ZINC000015231143 555889558 /nfs/dbraw/zinc/88/95/58/555889558.db2.gz XPAPXVZUZUOYFC-UHFFFAOYSA-N -1 3 465.556 4.813 50 0 JJAAHM Cc1nc2cc(NC(=O)c3cc(S(=O)(=O)[N-]c4ccccc4F)ccc3Cl)ccc2o1 ZINC000015568349 555916028 /nfs/dbraw/zinc/91/60/28/555916028.db2.gz KIBOJKUDHJVRHE-UHFFFAOYSA-N -1 3 459.886 4.982 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)cc1C ZINC000015671338 555928358 /nfs/dbraw/zinc/92/83/58/555928358.db2.gz VDXNBYWIOQTDMP-UHFFFAOYSA-N -1 3 451.596 4.855 50 0 JJAAHM COc1c(C)cc(S(=O)(=O)[N-]c2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1C ZINC000012180549 555935043 /nfs/dbraw/zinc/93/50/43/555935043.db2.gz LDYVGISEJIWDBO-UHFFFAOYSA-N -1 3 450.560 4.706 50 0 JJAAHM COc1ccc(-c2nc3sc(CC[N-]S(=O)(=O)c4cc(Cl)ccc4Cl)c(C)n3n2)cc1 ZINC000015823542 556012031 /nfs/dbraw/zinc/01/20/31/556012031.db2.gz HZCWHZKITVGMEP-UHFFFAOYSA-N -1 3 497.429 4.603 50 0 JJAAHM Cc1c(CC[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)sc2nc(-c3ccc(C)cc3)nn12 ZINC000015823506 556012062 /nfs/dbraw/zinc/01/20/62/556012062.db2.gz BRBRLQXQGCSMKC-UHFFFAOYSA-N -1 3 481.430 4.902 50 0 JJAAHM Cc1ccccc1-c1c2c(c3n1-c1ccccc1O[C@@H]3c1cc(Cl)ccc1[O-])n(C)c(=O)n(C)c2=O ZINC000015858833 556026680 /nfs/dbraw/zinc/02/66/80/556026680.db2.gz LPPJCSGJOABPFJ-AREMUKBSSA-N -1 3 499.954 4.844 50 0 JJAAHM COc1cccc([C@@H](c2oc3ccccc3c2[N-]C(=O)c2ccco2)N2CCOCC2)c1OC ZINC000015859358 556029379 /nfs/dbraw/zinc/02/93/79/556029379.db2.gz FFCNNVWOPBOEDA-QHCPKHFHSA-N -1 3 462.502 4.717 50 0 JJAAHM CC(=O)c1ccc(N2CCN([C@@H](C)c3nc(=O)c4c(-c5cccs5)csc4[n-]3)CC2)c(F)c1 ZINC000012561229 556054493 /nfs/dbraw/zinc/05/44/93/556054493.db2.gz RTHWMBOBNDMLRJ-AWEZNQCLSA-N -1 3 482.606 4.938 50 0 JJAAHM Cc1cc(N2CCCC2)nc(Nc2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)n1 ZINC000024023396 556117055 /nfs/dbraw/zinc/11/70/55/556117055.db2.gz HXUYPUUUSCUHIN-UHFFFAOYSA-N -1 3 488.411 4.692 50 0 JJAAHM CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)Cc1nc2c3ccccc3oc2c(=O)[n-]1 ZINC000024800347 556156185 /nfs/dbraw/zinc/15/61/85/556156185.db2.gz CBKPNLVULPUXMP-UHFFFAOYSA-N -1 3 459.333 4.827 50 0 JJAAHM Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Nc3ccccc3[N-]S(C)(=O)=O)cc12 ZINC000024882070 556162143 /nfs/dbraw/zinc/16/21/43/556162143.db2.gz PTBBRHSAGFEMIZ-UHFFFAOYSA-N -1 3 460.968 4.673 50 0 JJAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(C(=O)Nc3cccc4c[nH]nc43)c2)c1 ZINC000024976930 556167177 /nfs/dbraw/zinc/16/71/77/556167177.db2.gz UZMZURUFUQCKFM-UHFFFAOYSA-N -1 3 485.363 4.687 50 0 JJAAHM Cc1nn(-c2ccc(Nc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3)nn2)c(C)c1C ZINC000013010091 556201909 /nfs/dbraw/zinc/20/19/09/556201909.db2.gz XPZVGBVXCILBMV-UHFFFAOYSA-N -1 3 468.970 4.785 50 0 JJAAHM Cc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[n-]c(=O)c1Cc1ccccc1 ZINC000017027275 556206866 /nfs/dbraw/zinc/20/68/66/556206866.db2.gz UPLNUUSZLKHJQR-UHFFFAOYSA-N -1 3 450.586 4.581 50 0 JJAAHM O=C([N-]n1c(=O)c2ccccc2nc1-c1ccc(Br)cc1)c1ccccc1Br ZINC000027527430 556287815 /nfs/dbraw/zinc/28/78/15/556287815.db2.gz VQSDRTXVNRULFA-UHFFFAOYSA-N -1 3 499.162 4.972 50 0 JJAAHM Cc1cccc(-c2nc3ccccc3c(=O)n2[N-]C(=O)COc2ccc(Cl)cc2Cl)c1 ZINC000027527540 556288552 /nfs/dbraw/zinc/28/85/52/556288552.db2.gz VAOHUWOZGCUUGR-UHFFFAOYSA-N -1 3 454.313 4.828 50 0 JJAAHM COc1cc(C(=O)[N-]n2c(=O)c3ccccc3nc2-c2ccc(C(C)(C)C)cc2)cc(OC)c1OC ZINC000027527556 556288597 /nfs/dbraw/zinc/28/85/97/556288597.db2.gz IHGKBXUOOVCUMS-UHFFFAOYSA-N -1 3 487.556 4.771 50 0 JJAAHM COc1ccc([C@H]2c3c(-c4cc(Cl)c(C)cc4[O-])n[nH]c3C(=O)N2Cc2cccnc2)cc1OC ZINC000018113695 556289232 /nfs/dbraw/zinc/28/92/32/556289232.db2.gz JIJMMVASESSFCN-VWLOTQADSA-N -1 3 490.947 4.902 50 0 JJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000018145891 556293974 /nfs/dbraw/zinc/29/39/74/556293974.db2.gz BLTQNZDLBFLECQ-VSKRKVRLSA-N -1 3 468.431 4.765 50 0 JJAAHM Cc1ccc(C(=O)[C@H](OC(=O)[C@@H]([N-]S(=O)(=O)c2ccccc2F)C(C)C)c2ccc(C)cc2)cc1 ZINC000013100832 556300763 /nfs/dbraw/zinc/30/07/63/556300763.db2.gz ISVAXIDFDQOLPO-AZGAKELHSA-N -1 3 497.588 4.913 50 0 JJAAHM CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1[O-] ZINC000013124484 556340052 /nfs/dbraw/zinc/34/00/52/556340052.db2.gz NDTCSQAAJUOCJC-UHFFFAOYSA-N -1 3 451.577 4.833 50 0 aggregator JJAAHM COc1ccc(OC)c2c(=O)c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)[n-]c12 ZINC000019793608 556373100 /nfs/dbraw/zinc/37/31/00/556373100.db2.gz LDPJGAUJANPMFF-UHFFFAOYSA-N -1 3 483.612 4.761 50 0 JJAAHM O=C(Nc1cccc(Cn2cccn2)c1)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000032447813 556435689 /nfs/dbraw/zinc/43/56/89/556435689.db2.gz WOUOHNAISKGBCT-UHFFFAOYSA-N -1 3 484.940 4.777 50 0 JJAAHM C[C@H](c1nc(-c2ccc(Cl)cc2)no1)N1CCN(Cn2nc(-c3cccs3)[n-]c2=S)CC1 ZINC000032911749 556536067 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PGSSWFCRDKYGOG-UHFFFAOYSA-N -1 3 485.650 4.566 50 0 JJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CC[NH+](C3CCCCC3)CC2)cc1C ZINC000063600965 569615814 /nfs/dbraw/zinc/61/58/14/569615814.db2.gz JRTGYRZDGJLAMP-UHFFFAOYSA-N -1 3 485.650 4.566 50 0 JJAAHM Cc1ccc(NC(=O)CSc2nc3c(c(=O)[n-]2)CN(Cc2ccccc2)CC3)c(Br)c1 ZINC000033331761 569624379 /nfs/dbraw/zinc/62/43/79/569624379.db2.gz XTJHBYSFGOLJNJ-UHFFFAOYSA-N -1 3 499.434 4.542 50 0 JJAAHM Cc1cc(Nc2ccc([N-]S(=O)(=O)c3cc(C(C)C)ccc3C)cc2)nc(N2CCOCC2)n1 ZINC000064802161 569631969 /nfs/dbraw/zinc/63/19/69/569631969.db2.gz OOWMWGXJRJAHEO-UHFFFAOYSA-N -1 3 481.622 4.598 50 0 JJAAHM COc1ccc(CN2CCCN(c3cc([N-]S(=O)(=O)c4ccc(C)cc4)ccc3OC)C2=O)cc1 ZINC000034739874 569655135 /nfs/dbraw/zinc/65/51/35/569655135.db2.gz CPUAIJDKGINQGB-UHFFFAOYSA-N -1 3 495.601 4.645 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C(=O)NC4CCCC4)cn3)cc2)cc1C ZINC000065063508 569656846 /nfs/dbraw/zinc/65/68/46/569656846.db2.gz URRGPKGTVRIJCL-UHFFFAOYSA-N -1 3 465.575 4.964 50 0 JJAAHM CCCCCNC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000065074541 569656991 /nfs/dbraw/zinc/65/69/91/569656991.db2.gz DUTLCBNKCXOCLX-UHFFFAOYSA-N -1 3 453.564 4.903 50 0 JJAAHM CCCCCNC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000065063614 569657039 /nfs/dbraw/zinc/65/70/39/569657039.db2.gz PRBRWVOMBAPOTD-UHFFFAOYSA-N -1 3 457.527 4.734 50 0 JJAAHM CC[C@@H](C)NC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000065074550 569657189 /nfs/dbraw/zinc/65/71/89/569657189.db2.gz LNNTWCVFEOEOBR-GOSISDBHSA-N -1 3 453.564 4.820 50 0 JJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3nc4ccccc4n4cnnc34)cc2)cc1Cl ZINC000065096422 569660920 /nfs/dbraw/zinc/66/09/20/569660920.db2.gz LSBZLVBZMVSXGR-UHFFFAOYSA-N -1 3 465.922 4.832 50 0 JJAAHM Cc1sc2nc([N-]C(=O)CCCN3C(=O)c4cccc5cccc(c54)C3=O)sc(=O)c2c1C ZINC000067207080 569678241 /nfs/dbraw/zinc/67/82/41/569678241.db2.gz MCECTRRSISPKKX-UHFFFAOYSA-N -1 3 477.567 4.503 50 0 JJAAHM Cc1noc(C)c1-n1nc(-c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3Cl)c2)ccc1=O ZINC000085652029 569713689 /nfs/dbraw/zinc/71/36/89/569713689.db2.gz MPLVTFWMTXVIIR-UHFFFAOYSA-N -1 3 484.965 4.575 50 0 JJAAHM CCOc1cccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2cccs2)c1 ZINC000089269924 569717950 /nfs/dbraw/zinc/71/79/50/569717950.db2.gz MFVKRPFDRVYESB-NRFANRHFSA-N -1 3 469.588 4.510 50 0 JJAAHM COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1oc(CSc2ccccc2)cc(=O)c1[O-] ZINC000095474766 569724210 /nfs/dbraw/zinc/72/42/10/569724210.db2.gz RLJOWZIKGRNVRV-HNNXBMFYSA-N -1 3 450.434 4.750 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2cccc([C@H]3SCC(=O)N3c3cccc(C)c3)c2)cc1 ZINC000035910514 569725794 /nfs/dbraw/zinc/72/57/94/569725794.db2.gz ZQOIFTXGMPQFFA-HSZRJFAPSA-N -1 3 454.573 4.583 50 0 JJAAHM COc1ccc(S(=O)(=O)[N-]c2cccc([C@H]3SCC(=O)N3c3ccc(C)cc3)c2)cc1 ZINC000035910976 569726252 /nfs/dbraw/zinc/72/62/52/569726252.db2.gz DMFQHJMTZSFNRO-HSZRJFAPSA-N -1 3 454.573 4.583 50 0 JJAAHM COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)[N-]c4ncn(Cc5ccccc5F)n4)c32)cc1 ZINC000036619532 569778720 /nfs/dbraw/zinc/77/87/20/569778720.db2.gz KMNOFUPKUTWTLB-UHFFFAOYSA-N -1 3 484.491 4.807 50 0 JJAAHM COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)c1 ZINC000101040531 569780438 /nfs/dbraw/zinc/78/04/38/569780438.db2.gz PIXHGMNZUYLXTO-VJGNERBWSA-N -1 3 480.520 4.908 50 0 JJAAHM COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000101096877 569782445 /nfs/dbraw/zinc/78/24/45/569782445.db2.gz BWJOUYSEFHXRDJ-CYXNTTPDSA-N -1 3 466.493 4.605 50 0 JJAAHM [O-]c1cc(OCCN2CCN(c3ccc(F)cc3)CC2)ccc1-c1n[nH]cc1-c1ccccc1 ZINC000039354648 569809397 /nfs/dbraw/zinc/80/93/97/569809397.db2.gz UAGUHHRHJCDZRH-UHFFFAOYSA-N -1 3 458.537 4.789 50 0 JJAAHM O=C([C@@H]1CCCC[C@@H]1c1nc2ccccc2s1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000040024468 569814147 /nfs/dbraw/zinc/81/41/47/569814147.db2.gz VKMSTNPUPAEMLU-ZWKOTPCHSA-N -1 3 489.688 4.601 50 0 JJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc(Br)c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000102706554 569816507 /nfs/dbraw/zinc/81/65/07/569816507.db2.gz DTCMDRMUZCKVQO-YPAWHYETSA-N -1 3 479.330 4.509 50 0 JJAAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(Br)c2)cc1 ZINC000102717706 569817202 /nfs/dbraw/zinc/81/72/02/569817202.db2.gz WYVWBPPALSLZKV-BHIFYINESA-N -1 3 479.330 4.509 50 0 JJAAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)c1OC ZINC000102723702 569817500 /nfs/dbraw/zinc/81/75/00/569817500.db2.gz IJMYYCGLMIZEQX-ZWEKWIFMSA-N -1 3 480.520 4.908 50 0 JJAAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)c(OC)c1OC ZINC000102736728 569818626 /nfs/dbraw/zinc/81/86/26/569818626.db2.gz QWZJRKSXYASMSF-VOJFVSQTSA-N -1 3 454.508 4.786 50 0 JJAAHM CC(=O)c1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(Br)c2)c1 ZINC000102741554 569819082 /nfs/dbraw/zinc/81/90/82/569819082.db2.gz HNZPIYWRPAOGKF-DNVJHFABSA-N -1 3 491.341 4.703 50 0 JJAAHM CC(=O)c1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(Br)c2)c1 ZINC000102741552 569819182 /nfs/dbraw/zinc/81/91/82/569819182.db2.gz HNZPIYWRPAOGKF-XPWALMASSA-N -1 3 491.341 4.703 50 0 JJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c(OC)c1 ZINC000102753726 569821047 /nfs/dbraw/zinc/82/10/47/569821047.db2.gz RMYQZKPQVRPYLQ-WXFUMESZSA-N -1 3 478.932 4.717 50 0 JJAAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(F)c(Br)c2)cc1 ZINC000102759223 569821532 /nfs/dbraw/zinc/82/15/32/569821532.db2.gz AGYOFJYQOBMALH-BHIFYINESA-N -1 3 481.321 4.948 50 0 JJAAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(Br)cc2)cc1 ZINC000102764089 569822630 /nfs/dbraw/zinc/82/26/30/569822630.db2.gz OXTBQFFIMWQXLJ-RJGXRXQPSA-N -1 3 493.357 4.899 50 0 JJAAHM CC(=O)c1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(Br)c2)c1 ZINC000136105693 569864528 /nfs/dbraw/zinc/86/45/28/569864528.db2.gz HNZPIYWRPAOGKF-RJGXRXQPSA-N -1 3 491.341 4.703 50 0 JJAAHM COc1ccc(Br)cc1[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C([O-])=C2ON1c1ccccc1 ZINC000137589754 569865085 /nfs/dbraw/zinc/86/50/85/569865085.db2.gz VNERRIBWWMXGQO-BHDDXSALSA-N -1 3 497.320 4.648 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000137668794 569865212 /nfs/dbraw/zinc/86/52/12/569865212.db2.gz BVVWUAPNOGNLQI-YTFSRNRJSA-N -1 3 493.357 4.817 50 0 JJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(C(F)(F)F)cc1)ON(c1ccccc1)[C@@H]2c1ccc(F)cc1 ZINC000138930944 569866713 /nfs/dbraw/zinc/86/67/13/569866713.db2.gz MYICIAJQICEUGR-PWRODBHTSA-N -1 3 456.395 4.896 50 0 JJAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C([O-])=C3ON2c2ccc(OC)cc2)cc1 ZINC000143590748 569867629 /nfs/dbraw/zinc/86/76/29/569867629.db2.gz XGWGFGYXGUMXJS-YTFSRNRJSA-N -1 3 482.895 4.547 50 0 JJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(NC(C)=O)cc3)cc2)cc1 ZINC000170626724 569873435 /nfs/dbraw/zinc/87/34/35/569873435.db2.gz SUQIBATWTVJXDC-INIZCTEOSA-N -1 3 499.614 4.574 50 0 JJAAHM 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CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2OC)cc1 ZINC000229987181 570043211 /nfs/dbraw/zinc/04/32/11/570043211.db2.gz QJBDARGNEBVBEL-ISJGIBHGSA-N -1 3 458.514 4.535 50 0 JJAAHM COc1ccc(N2OC3=C([O-])N(c4ccc(Br)cc4)C(=O)[C@H]3[C@H]2c2ccccc2)cc1 ZINC000239287497 570050178 /nfs/dbraw/zinc/05/01/78/570050178.db2.gz CWWKVNPKUFVXGT-BDTNDASRSA-N -1 3 479.330 4.509 50 0 JJAAHM CCN(C(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C)c1ccc([C@]([O-])(C(=O)OC)C(F)(F)F)cc1 ZINC000239415212 570051791 /nfs/dbraw/zinc/05/17/91/570051791.db2.gz TZRYRQSCPXRUSR-WTANOLMUSA-N -1 3 468.299 4.554 50 0 JJAAHM