smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](Cc1ccc(Br)cc1)NC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000044574273 524688709 /nfs/dbraw/zinc/68/87/09/524688709.db2.gz BASRCDVMECIGMH-GFCCVEGCSA-N -1 3 416.275 2.612 50 0 HFAAHM O=C(c1csc(S(=O)(=O)[N-]Cc2ccc3c(c2)OCO3)c1)N1CCCCC1 ZINC000045961615 526906634 /nfs/dbraw/zinc/90/66/34/526906634.db2.gz MBVLNGFOEKHTIS-UHFFFAOYSA-N -1 3 408.501 2.581 50 0 HFAAHM O=C([N-]n1ccc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O)c1ccncc1 ZINC000040395847 527541232 /nfs/dbraw/zinc/54/12/32/527541232.db2.gz JILRDAQLPXYOQY-UHFFFAOYSA-N -1 3 417.816 2.539 50 0 HFAAHM O=C1N[C@H](c2ccc3c(c2)OCO3)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000000715240 557067590 /nfs/dbraw/zinc/06/75/90/557067590.db2.gz QVGNNPYQHRKFLA-HDMKZQKVSA-N -1 3 408.332 2.519 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@](C)(CCS(=O)(=O)c2ccc3ccccc3c2)S1 ZINC000000859531 557103658 /nfs/dbraw/zinc/10/36/58/557103658.db2.gz VXYYQYLMYACMOO-LJQANCHMSA-N -1 3 419.528 2.722 50 0 HFAAHM COc1ccc(I)cc1S(=O)(=O)[N-]Cc1ccccc1 ZINC000001156522 557214377 /nfs/dbraw/zinc/21/43/77/557214377.db2.gz FKLVDGOHHALLIW-UHFFFAOYSA-N -1 3 403.241 2.778 50 0 HFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)cc1 ZINC000002137100 557317500 /nfs/dbraw/zinc/31/75/00/557317500.db2.gz UQCKAVVYNFPENZ-UHFFFAOYSA-N -1 3 407.517 2.965 50 0 HFAAHM O=CN1CCN(C(=O)C[C@@H](c2ccccc2)c2cc(Br)ccc2[O-])CC1 ZINC000002841048 557400888 /nfs/dbraw/zinc/40/08/88/557400888.db2.gz VOTYFDBXRIDQFU-KRWDZBQOSA-N -1 3 417.303 2.977 50 0 HFAAHM CCOC(=O)C(=O)[N-]c1sc(C(=O)N[C@H](C)c2ccccc2)c(C)c1C(=O)OC ZINC000002880070 557419093 /nfs/dbraw/zinc/41/90/93/557419093.db2.gz IYTXVBIYGWPMCB-GFCCVEGCSA-N -1 3 418.471 2.836 50 0 HFAAHM COc1cc(OC)cc([C@@H]2[C@@H](S(=O)(=O)[N-][C@H](C)c3ccccc3)CON2C)c1 ZINC000034738724 557448966 /nfs/dbraw/zinc/44/89/66/557448966.db2.gz PJZARMGCMNKKRU-VOBQZIQPSA-N -1 3 406.504 2.671 50 0 HFAAHM CCSCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000004380878 557549175 /nfs/dbraw/zinc/54/91/75/557549175.db2.gz QJUVTDYOTKIKDA-AWEZNQCLSA-N -1 3 400.884 2.978 50 0 HFAAHM CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c([O-])c(OC)c2)C1=O ZINC000009259435 557832941 /nfs/dbraw/zinc/83/29/41/557832941.db2.gz AAXJXRFIWZMKRI-IZZDOVSWSA-N -1 3 416.249 2.763 50 0 HFAAHM CCN1CCN(C(=O)COc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c2)CC1 ZINC000020622154 558394051 /nfs/dbraw/zinc/39/40/51/558394051.db2.gz ZCSUENHGHCJOMZ-UHFFFAOYSA-N -1 3 408.454 2.709 50 0 biogenic HFAAHM CCN1CCN(C(=O)COc2cc(=O)c3c([O-])cc(-c4ccccc4)oc-3c2)CC1 ZINC000020622154 558394053 /nfs/dbraw/zinc/39/40/53/558394053.db2.gz ZCSUENHGHCJOMZ-UHFFFAOYSA-N -1 3 408.454 2.709 50 0 biogenic HFAAHM CCCCc1cc(=O)oc2cc(OCC(=O)[N-]c3snnc3C(=O)OC)ccc12 ZINC000020717179 558401810 /nfs/dbraw/zinc/40/18/10/558401810.db2.gz XAGRSFGYYHGZTF-UHFFFAOYSA-N -1 3 417.443 2.791 50 0 HFAAHM CC(C)c1nnc(NC(=O)c2cccc(S(=O)(=O)[N-]CC(F)(F)F)c2)s1 ZINC000012791327 558465770 /nfs/dbraw/zinc/46/57/70/558465770.db2.gz VEIXVJXTLDYJOU-UHFFFAOYSA-N -1 3 408.427 2.754 50 0 HFAAHM O=C(Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)Nc1ncccc1O ZINC000022265146 558475177 /nfs/dbraw/zinc/47/51/77/558475177.db2.gz QEEGQKOACWNWNL-UHFFFAOYSA-N -1 3 401.419 2.908 50 0 HFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)NCCCSc1ccc(F)cc1 ZINC000022975055 558528791 /nfs/dbraw/zinc/52/87/91/558528791.db2.gz KYCSHRPQHCKFDH-UHFFFAOYSA-N -1 3 401.463 2.930 50 0 HFAAHM O=C(NCc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)c1cccc(Br)c1 ZINC000013689467 558571815 /nfs/dbraw/zinc/57/18/15/558571815.db2.gz KZPCFBPPFAAEAH-UHFFFAOYSA-N -1 3 424.258 2.801 50 0 HFAAHM O=C(c1ccco1)N1CCN(Cc2nc(=O)c3c(-c4ccco4)csc3[n-]2)CC1 ZINC000023881715 558579861 /nfs/dbraw/zinc/57/98/61/558579861.db2.gz CPMCIWGTBMTHLW-UHFFFAOYSA-N -1 3 410.455 2.796 50 0 HFAAHM CCc1ccc2c(c1)[C@]1(SC([N-]C(C)=O)=NN1C(C)=O)C(=O)N2Cc1ccccc1 ZINC000013880396 558599436 /nfs/dbraw/zinc/59/94/36/558599436.db2.gz ZAEGRHHAAHOXSJ-QFIPXVFZSA-N -1 3 422.510 2.951 50 0 HFAAHM CCOC(=O)c1csc(N2N=C(c3cccc(O)c3)C[C@@]2([O-])C(F)(F)F)n1 ZINC000004478290 558601428 /nfs/dbraw/zinc/60/14/28/558601428.db2.gz CWVINXVAMQWEFR-OAHLLOKOSA-N -1 3 401.366 2.891 50 0 HFAAHM C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc([C@@H]3CCCO3)o2)cc1 ZINC000010970874 558622126 /nfs/dbraw/zinc/62/21/26/558622126.db2.gz FIKSUQNZHHUHDN-BBRMVZONSA-N -1 3 420.491 2.737 50 0 HFAAHM O=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)[N-]C(=O)c1cccs1 ZINC000014125233 558623129 /nfs/dbraw/zinc/62/31/29/558623129.db2.gz OWHOKGBWBFZXCJ-LBPRGKRZSA-N -1 3 403.441 2.692 50 0 HFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)N(C)Cc1nc2ccccc2[nH]1 ZINC000028980918 558708255 /nfs/dbraw/zinc/70/82/55/558708255.db2.gz UYHVUUUYTHWVSP-QGZVFWFLSA-N -1 3 406.533 2.586 50 0 HFAAHM O=C(COc1ccc(Cl)cc1Cl)[N-]N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]2C1=O)C31CC1 ZINC000004565254 558730417 /nfs/dbraw/zinc/73/04/17/558730417.db2.gz CSMNFMIBTISMIE-OJXGSEEGSA-N -1 3 407.253 2.601 50 0 HFAAHM CCN1CCN(c2ncc(-c3cc(=O)[n-]c(Nc4cccc(C)c4)n3)c(C)n2)CC1 ZINC000036235719 558798408 /nfs/dbraw/zinc/79/84/08/558798408.db2.gz YJBNFASSNFDGBK-UHFFFAOYSA-N -1 3 405.506 2.729 50 0 HFAAHM Cc1nn(CCC[N-]S(=O)(=O)c2ccc(F)c(F)c2)c(C)c1Br ZINC000017087829 558816604 /nfs/dbraw/zinc/81/66/04/558816604.db2.gz CHMKDKMCHUJDIH-UHFFFAOYSA-N -1 3 408.268 2.909 50 0 HFAAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2nn(C)c(C(F)(F)F)c2Br)N1 ZINC000017093428 558821990 /nfs/dbraw/zinc/82/19/90/558821990.db2.gz MRFSVMLIPKLWPB-VIFPVBQESA-N -1 3 423.111 2.674 50 0 HFAAHM CCS(=O)(=O)N1CCC(c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)CC1 ZINC000033273318 559033913 /nfs/dbraw/zinc/03/39/13/559033913.db2.gz HSJGAIYADQDWCK-UHFFFAOYSA-N -1 3 416.475 2.598 50 0 HFAAHM CC(C)Cc1csc(-c2csc(S(=O)(=O)[N-]CCN3CCOCC3)c2)n1 ZINC000033297748 559047598 /nfs/dbraw/zinc/04/75/98/559047598.db2.gz XVRPULMJSXQZQQ-UHFFFAOYSA-N -1 3 415.606 2.681 50 0 HFAAHM CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000004811931 559069296 /nfs/dbraw/zinc/06/92/96/559069296.db2.gz PESSLEIJSSSMRT-AEFFLSMTSA-N -1 3 411.845 2.946 50 0 HFAAHM CC[C@@H](Oc1ccccc1)C(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011449652 559076346 /nfs/dbraw/zinc/07/63/46/559076346.db2.gz VMMZUZDBBAZMBA-QGZVFWFLSA-N -1 3 408.545 2.875 50 0 HFAAHM C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011450361 559076634 /nfs/dbraw/zinc/07/66/34/559076634.db2.gz JMNWLXPFVPRARB-CYBMUJFWSA-N -1 3 412.508 2.624 50 0 HFAAHM Cc1ccc(C)c(NC(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)c1 ZINC000095382093 559080547 /nfs/dbraw/zinc/08/05/47/559080547.db2.gz DGNBBTBQJVUQMB-QUCCMNQESA-N -1 3 402.539 2.638 50 0 HFAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc1 ZINC000005075839 559241013 /nfs/dbraw/zinc/24/10/13/559241013.db2.gz XWUCJRJZOYXLLV-UHFFFAOYSA-N -1 3 416.908 2.689 50 0 HFAAHM C[C@H](C(=O)Nc1ccc(F)cc1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011718601 559254952 /nfs/dbraw/zinc/25/49/52/559254952.db2.gz PFQKXJIJXCTALF-CYBMUJFWSA-N -1 3 411.524 2.657 50 0 HFAAHM CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011858261 559262942 /nfs/dbraw/zinc/26/29/42/559262942.db2.gz ZVVRVRFWBQCTSU-UHFFFAOYSA-N -1 3 408.501 2.677 50 0 HFAAHM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011904494 559266072 /nfs/dbraw/zinc/26/60/72/559266072.db2.gz UTPNZWCGPARCRN-UHFFFAOYSA-N -1 3 414.892 2.516 50 0 HFAAHM CCOC([O-])=NC(=O)CSc1nnc2c(n1)[nH]c1ccc(Br)cc12 ZINC000585655856 559276501 /nfs/dbraw/zinc/27/65/01/559276501.db2.gz JFDHHRIARHFTBZ-UHFFFAOYSA-N -1 3 410.253 2.633 50 0 HFAAHM CCOC(=O)[N-]C(=O)CSc1nnc2c3cc(Br)ccc3[nH]c2n1 ZINC000585655856 559276503 /nfs/dbraw/zinc/27/65/03/559276503.db2.gz JFDHHRIARHFTBZ-UHFFFAOYSA-N -1 3 410.253 2.633 50 0 HFAAHM COc1ccc(C)cc1CCNC(=O)[C@@H]([N-]S(=O)(=O)c1cccs1)C(C)C ZINC000024288824 559282190 /nfs/dbraw/zinc/28/21/90/559282190.db2.gz BMWQOAHSIZAHBT-SFHVURJKSA-N -1 3 410.561 2.727 50 0 HFAAHM COc1ccc([N-]S(=O)(=O)c2c(C)cc(C)c(N(C)S(C)(=O)=O)c2C)cc1 ZINC000005516257 560604316 /nfs/dbraw/zinc/60/43/16/560604316.db2.gz KNIXUMMHIQDGHP-UHFFFAOYSA-N -1 3 412.533 2.817 50 0 HFAAHM O=C(c1ccccc1[O-])N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 ZINC000018005552 560738745 /nfs/dbraw/zinc/73/87/45/560738745.db2.gz MLEUXYFAOGXXPI-UHFFFAOYSA-N -1 3 424.526 2.527 50 0 HFAAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]23)c(OC)c1 ZINC000101359077 560792434 /nfs/dbraw/zinc/79/24/34/560792434.db2.gz YETXCUBKAZIXHB-DOTOQJQBSA-N -1 3 404.781 2.789 50 0 HFAAHM CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000046073893 568426656 /nfs/dbraw/zinc/42/66/56/568426656.db2.gz REDQYKLLTIRQSP-SNVBAGLBSA-N -1 3 423.292 2.709 50 0 HFAAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)N4CCCC4)C3)c2)n1 ZINC000048252369 568434347 /nfs/dbraw/zinc/43/43/47/568434347.db2.gz RZLDRMHMIFIJOI-QGZVFWFLSA-N -1 3 423.517 2.866 50 0 HFAAHM O=C(N[C@@]1(C(F)(F)F)[N-]C(=O)N(Cc2ccccc2Cl)C1=O)c1cccnc1 ZINC000012322667 568471097 /nfs/dbraw/zinc/47/10/97/568471097.db2.gz MHUGTEJGMDYNTB-MRXNPFEDSA-N -1 3 412.755 2.680 50 0 HFAAHM O=C(Nc1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1)N1CC[C@@H](Nc2ccccc2)C1 ZINC000095460704 568620222 /nfs/dbraw/zinc/62/02/22/568620222.db2.gz MNSHVCBHKRTEOC-QGZVFWFLSA-N -1 3 418.494 2.985 50 0 HFAAHM COc1ccccc1-c1n[n-]c(NC(=O)[C@@H](C(C)C)N2Cc3ccccc3C2=O)n1 ZINC000095473134 568628657 /nfs/dbraw/zinc/62/86/57/568628657.db2.gz NCLFUXWILHUWPV-GOSISDBHSA-N -1 3 405.458 2.521 50 0 HFAAHM COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(C(C)C)c1[O-])N(C)CC3)OCO2 ZINC000020757129 568641547 /nfs/dbraw/zinc/64/15/47/568641547.db2.gz JVCBUPSCEATPDX-CQSZACIVSA-N -1 3 405.476 2.507 50 0 biogenic HFAAHM COCC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@@H]1c1ccc(C)cc1 ZINC000225515206 568645810 /nfs/dbraw/zinc/64/58/10/568645810.db2.gz VPMSTZHOENSLII-LJQANCHMSA-N -1 3 401.488 2.691 50 0 HFAAHM CCOc1cc(C(=O)N2CCC[C@H](c3n[nH]cc3[N-]S(C)(=O)=O)C2)ccc1C ZINC000095998651 568679974 /nfs/dbraw/zinc/67/99/74/568679974.db2.gz FVNOYSSLOUUTOM-HNNXBMFYSA-N -1 3 406.508 2.508 50 0 HFAAHM CCOc1cc(C(=O)N2CCC[C@H](c3[nH]ncc3[N-]S(C)(=O)=O)C2)ccc1C ZINC000095998651 568679977 /nfs/dbraw/zinc/67/99/77/568679977.db2.gz FVNOYSSLOUUTOM-HNNXBMFYSA-N -1 3 406.508 2.508 50 0 HFAAHM Cc1nc2[n-]cnn2c(=O)c1CCN1CCN(Cc2cccc3ccccc32)CC1 ZINC000096012922 568685167 /nfs/dbraw/zinc/68/51/67/568685167.db2.gz LQCKXIHKIIZUMO-UHFFFAOYSA-N -1 3 402.502 2.652 50 0 HFAAHM CC(=O)c1ccc(NC(=O)N2C[C@H]3C[C@@H]2[C@@H]([N-]S(=O)(=O)c2cccs2)C3)cc1 ZINC000096095774 568688535 /nfs/dbraw/zinc/68/85/35/568688535.db2.gz RTQLSGJQUYTBIJ-XOKHGSTOSA-N -1 3 419.528 2.924 50 0 HFAAHM O=C(NCC[N-]S(=O)(=O)c1cccs1)c1ccc(NC(=O)C2CCCC2)cc1 ZINC000021683152 568738124 /nfs/dbraw/zinc/73/81/24/568738124.db2.gz UOYGBZIMYUCIFO-UHFFFAOYSA-N -1 3 421.544 2.585 50 0 HFAAHM COCCC[N-]S(=O)(=O)[C@@H]1CON(C)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000034739113 568824658 /nfs/dbraw/zinc/82/46/58/568824658.db2.gz PUMHCLSMSXWLLH-RTWAWAEBSA-N -1 3 420.531 2.508 50 0 HFAAHM CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(F)c2)c2c(=O)[n-]c(=O)[nH]c2N1 ZINC000005867050 568826808 /nfs/dbraw/zinc/82/68/08/568826808.db2.gz RITXCWTVWNMNFE-KRWDZBQOSA-N -1 3 407.401 2.777 50 0 HFAAHM Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ncccc3[O-])CC2)c(C)c1 ZINC000012526975 568843485 /nfs/dbraw/zinc/84/34/85/568843485.db2.gz ADVWDBPATRHOAB-UHFFFAOYSA-N -1 3 403.504 2.752 50 0 HFAAHM O=C(Nc1ncccc1[O-])c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 ZINC000012537593 568846194 /nfs/dbraw/zinc/84/61/94/568846194.db2.gz ZIWPAQJMMMPAPF-UHFFFAOYSA-N -1 3 415.496 2.848 50 0 HFAAHM COc1ccc(CN(C)C(=O)CCc2c(C)nc(-c3ccncc3)[n-]c2=O)c(OC)c1 ZINC000084005127 568932768 /nfs/dbraw/zinc/93/27/68/568932768.db2.gz DPBATNDTGAYXIQ-UHFFFAOYSA-N -1 3 422.485 2.749 50 0 HFAAHM COc1ccc(-n2c3ccccc3nc(CCC(=O)[N-]C3=NCCS3)c2=O)cc1 ZINC000008264589 568985940 /nfs/dbraw/zinc/98/59/40/568985940.db2.gz IJHMZLHAOKYFNP-UHFFFAOYSA-N -1 3 408.483 2.546 50 0 HFAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(S(=O)(=O)CC)CCC3)cc1 ZINC000015781500 569002758 /nfs/dbraw/zinc/00/27/58/569002758.db2.gz HFKGMYZUTHURCK-UHFFFAOYSA-N -1 3 424.544 2.988 50 0 HFAAHM Cc1ccccc1N1C(=O)C[C@H](N2CCC(C(=O)Nc3ccccc3[O-])CC2)C1=O ZINC000012944986 569028986 /nfs/dbraw/zinc/02/89/86/569028986.db2.gz IADVJRDSYQSAAH-IBGZPJMESA-N -1 3 407.470 2.683 50 0 HFAAHM O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[n-]1)N1CCCCC1 ZINC000006309613 569038601 /nfs/dbraw/zinc/03/86/01/569038601.db2.gz JCUKXDSUPRFFTE-UHFFFAOYSA-N -1 3 403.895 2.867 50 0 HFAAHM COC(=O)c1sccc1S(=O)(=O)[N-]C[C@H](c1cc2ccccc2o1)N(C)C ZINC000575620376 569038871 /nfs/dbraw/zinc/03/88/71/569038871.db2.gz KEGMVISSCOPLMJ-CYBMUJFWSA-N -1 3 408.501 2.862 50 0 HFAAHM CN1CCN(c2nc3ccc([N-]S(=O)(=O)c4ccc(F)cc4)cc3s2)CC1 ZINC000035596717 569045501 /nfs/dbraw/zinc/04/55/01/569045501.db2.gz BBNHCFCMFYNPDQ-UHFFFAOYSA-N -1 3 406.508 2.988 50 0 HFAAHM COCCN1CCCc2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)cc21 ZINC000035588193 569046164 /nfs/dbraw/zinc/04/61/64/569046164.db2.gz SISIZDRYIXQABL-UHFFFAOYSA-N -1 3 403.504 2.845 50 0 HFAAHM 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COc1ccc(-c2ccc(OCC[N-]S(=O)(=O)c3ccccc3F)nn2)cc1 ZINC000010324444 571300245 /nfs/dbraw/zinc/30/02/45/571300245.db2.gz MHQMDHDIMVYZAK-UHFFFAOYSA-N -1 3 403.435 2.649 50 0 HFAAHM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@H](C)O3)cc1OC ZINC000006867559 132319300 /nfs/dbraw/zinc/31/93/00/132319300.db2.gz WXXDSXUEMKZAOD-LBPRGKRZSA-N -1 3 406.460 2.638 50 0 HFAAHM CCc1c(C(N)=O)cnn1-c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000032915869 523707722 /nfs/dbraw/zinc/70/77/22/523707722.db2.gz LPNCKKRRBBQDSJ-UHFFFAOYSA-N -1 3 406.414 2.613 50 0 HFAAHM CCc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853726 557840540 /nfs/dbraw/zinc/84/05/40/557840540.db2.gz MPIWAOXRBLDZSG-OAHLLOKOSA-N -1 3 419.938 2.999 50 0 HFAAHM COc1ccc(-c2nc(CSc3nc4c(nc[n-]c4=O)n3C)c(C)o2)cc1OC ZINC000012372638 558390254 /nfs/dbraw/zinc/39/02/54/558390254.db2.gz YORPMRGBVBGCRG-UHFFFAOYSA-N -1 3 413.459 2.930 50 0 biogenic,in-vitro HFAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)N1CCc2ccccc2C1 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O=C(Cc1ccc(Cl)cc1)N1C[C@@H]2C[C@H]1C[C@@H]2[N-]S(=O)(=O)c1cccs1 ZINC000097123862 558995830 /nfs/dbraw/zinc/99/58/30/558995830.db2.gz BLUBSBVYRLHJJE-BPUTZDHNSA-N -1 3 410.948 2.912 50 0 HFAAHM O=C(NCc1cc(=O)[n-]cn1)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1 ZINC000077486740 559006991 /nfs/dbraw/zinc/00/69/91/559006991.db2.gz ZAHLCOLQYJQMRK-UHFFFAOYSA-N -1 3 421.501 2.732 50 0 HFAAHM COc1ccc([C@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)N2CCOCC2)cc1 ZINC000023108173 559010992 /nfs/dbraw/zinc/01/09/92/559010992.db2.gz PDFGLRIEEFAZSW-HNNXBMFYSA-N -1 3 416.952 2.762 50 0 HFAAHM COC(=O)C1CCN([C@H](c2sc3nc(C)nn3c2[O-])c2cccc(OC)c2)CC1 ZINC000023157845 559022534 /nfs/dbraw/zinc/02/25/34/559022534.db2.gz DKIAHXWKWFXPAE-INIZCTEOSA-N -1 3 416.503 2.788 50 0 HFAAHM C[C@H](CNC(=O)c1cnc(Cc2c(Cl)cccc2Cl)[n-]c1=O)n1ccnc1 ZINC000091626382 559072608 /nfs/dbraw/zinc/07/26/08/559072608.db2.gz MNXHIWRNKNFUTR-LLVKDONJSA-N -1 3 406.273 2.855 50 0 HFAAHM C[C@H](Oc1ccc(F)cc1)C(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011450359 559076606 /nfs/dbraw/zinc/07/66/06/559076606.db2.gz JMNWLXPFVPRARB-ZDUSSCGKSA-N -1 3 412.508 2.624 50 0 HFAAHM CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)[N-]c2cc(C(C)(C)C)no2)c1 ZINC000023328599 559166785 /nfs/dbraw/zinc/16/67/85/559166785.db2.gz WUJJXFHRAATKLC-UHFFFAOYSA-N -1 3 416.434 2.684 50 0 HFAAHM COc1ccc(-c2noc([C@@H](C)[N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1 ZINC000004998196 559225766 /nfs/dbraw/zinc/22/57/66/559225766.db2.gz GTUUKAOKHQWSQW-GFCCVEGCSA-N -1 3 416.459 2.743 50 0 HFAAHM Cc1ccc(CNC(=O)[C@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)cc1 ZINC000005067955 559240286 /nfs/dbraw/zinc/24/02/86/559240286.db2.gz LXVDTMFFYMTIRM-QGZVFWFLSA-N -1 3 418.544 2.619 50 0 HFAAHM Cc1ccc(CNC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)cc1 ZINC000005067957 559240294 /nfs/dbraw/zinc/24/02/94/559240294.db2.gz LXVDTMFFYMTIRM-KRWDZBQOSA-N -1 3 418.544 2.619 50 0 HFAAHM COc1ccc(S(=O)(=O)[N-]c2cc(N3CCCS3(=O)=O)ccc2C)cc1C ZINC000005075783 559240844 /nfs/dbraw/zinc/24/08/44/559240844.db2.gz IUGZJWXRFVVKPJ-UHFFFAOYSA-N -1 3 410.517 2.653 50 0 HFAAHM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011997482 559270265 /nfs/dbraw/zinc/27/02/65/559270265.db2.gz LXOGBKGJWKOSOU-UHFFFAOYSA-N -1 3 414.892 2.516 50 0 HFAAHM COc1cccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)c1 ZINC000005452170 560589369 /nfs/dbraw/zinc/58/93/69/560589369.db2.gz VVPRMWMJVLAMRK-MPGHIAIKSA-N -1 3 412.339 2.938 50 0 HFAAHM COc1cccc(CNC(=O)CSc2nc3c(nc[n-]c3=O)n2-c2ccccc2)c1 ZINC000046031451 568424560 /nfs/dbraw/zinc/42/45/60/568424560.db2.gz HXJVZTRTADKKEY-UHFFFAOYSA-N -1 3 421.482 2.526 50 0 HFAAHM C[C@H]1CCCC[C@@H]1OCC[N-]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000046036781 568425284 /nfs/dbraw/zinc/42/52/84/568425284.db2.gz RFUBXHBJSKKADT-FZMZJTMJSA-N -1 3 402.900 2.545 50 0 HFAAHM C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccno3)o2)cc1 ZINC000012234478 568454975 /nfs/dbraw/zinc/45/49/75/568454975.db2.gz ZDBKQGXGAYXYTB-LBPRGKRZSA-N -1 3 417.447 2.540 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1cc(C)ccc1N(Cc1ccccc1)C2=O ZINC000000806615 568487652 /nfs/dbraw/zinc/48/76/52/568487652.db2.gz WYCLNOWBPSOGQN-OAQYLSRUSA-N -1 3 408.483 2.697 50 0 HFAAHM O=C(Nc1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1)N1CC[C@H](Nc2ccccc2)C1 ZINC000095460705 568620211 /nfs/dbraw/zinc/62/02/11/568620211.db2.gz MNSHVCBHKRTEOC-KRWDZBQOSA-N -1 3 418.494 2.985 50 0 HFAAHM COc1ccccc1-c1n[n-]c(NC(=O)[C@H](CC(C)C)N2Cc3ccccc3C2=O)n1 ZINC000095478333 568631799 /nfs/dbraw/zinc/63/17/99/568631799.db2.gz LDDPFAANHZNFIV-SFHVURJKSA-N -1 3 419.485 2.911 50 0 HFAAHM COC(=O)CN1c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2C(C)(C)C1=O ZINC000021112885 568668580 /nfs/dbraw/zinc/66/85/80/568668580.db2.gz JUEDAOMLPTWQNT-UHFFFAOYSA-N -1 3 402.472 2.593 50 0 HFAAHM CS(=O)(=O)[N-]c1ccc(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1 ZINC000012507911 568839845 /nfs/dbraw/zinc/83/98/45/568839845.db2.gz RKJAQTKKTJZLBH-UHFFFAOYSA-N -1 3 408.785 2.775 50 0 HFAAHM Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc2n[n-]nc2c1 ZINC000012550870 568852890 /nfs/dbraw/zinc/85/28/90/568852890.db2.gz QARFLBGWOYKOKL-UHFFFAOYSA-N -1 3 402.252 2.740 50 0 HFAAHM Cc1nc(C)c(CCC(=O)NC[C@H](C)c2nc3ccccc3n2C(F)F)c(=O)[n-]1 ZINC000012601864 568870234 /nfs/dbraw/zinc/87/02/34/568870234.db2.gz MCSOQCBKCVBZGR-NSHDSACASA-N -1 3 403.433 2.984 50 0 HFAAHM CCC[NH+]1CCC(CC[N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)CC1 ZINC000670455885 568933991 /nfs/dbraw/zinc/93/39/91/568933991.db2.gz DEAHHTREMGKDLZ-UHFFFAOYSA-N -1 3 406.907 2.968 50 0 HFAAHM CCOc1ccc(CCNC(=O)CCc2c(C)[nH]c(=S)[n-]c2=O)cc1OCC ZINC000012772290 568952134 /nfs/dbraw/zinc/95/21/34/568952134.db2.gz SSYBJNWKRJJCMA-UHFFFAOYSA-N -1 3 405.520 2.830 50 0 HFAAHM CCOC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)Nc1nc2ccccc2s1 ZINC000004317616 568962615 /nfs/dbraw/zinc/96/26/15/568962615.db2.gz NDYMCCWKHUFIHF-UHFFFAOYSA-N -1 3 404.473 2.596 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)Nc1ccc(Br)c(C)c1 ZINC000008076785 568972820 /nfs/dbraw/zinc/97/28/20/568972820.db2.gz UMOVIQSYUTZIOM-UHFFFAOYSA-N -1 3 416.297 2.669 50 0 HFAAHM COc1cccc(NC(=O)[C@H](C)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1 ZINC000012975668 569042106 /nfs/dbraw/zinc/04/21/06/569042106.db2.gz SFCIJPZNDSFGMT-AWEZNQCLSA-N -1 3 423.560 2.527 50 0 HFAAHM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cc(C)ccc2F)cc1 ZINC000006328461 569043423 /nfs/dbraw/zinc/04/34/23/569043423.db2.gz JZFXFWJELGTRDX-UHFFFAOYSA-N -1 3 400.497 2.965 50 0 HFAAHM COc1ccc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(Br)c1[O-] ZINC000006646294 569079243 /nfs/dbraw/zinc/07/92/43/569079243.db2.gz TUVXIMBJINJKCP-OCCSQVGLSA-N -1 3 405.292 2.944 50 0 HFAAHM NC(=O)[C@H]1CCCN(Cc2ccccc2[N-]S(=O)(=O)c2cccc(Cl)c2)C1 ZINC000170617460 569248130 /nfs/dbraw/zinc/24/81/30/569248130.db2.gz JFFJQZHYEAHFMS-HNNXBMFYSA-N -1 3 407.923 2.838 50 0 HFAAHM O=C(Cc1cccc2cccnc21)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000054815326 569323717 /nfs/dbraw/zinc/32/37/17/569323717.db2.gz QHKLMMDBPLOCPR-UHFFFAOYSA-N -1 3 415.540 2.808 50 0 HFAAHM CCN1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)[C@H](C)C1 ZINC000253417714 569367342 /nfs/dbraw/zinc/36/73/42/569367342.db2.gz AJIWWRUQQILUDT-QGZVFWFLSA-N -1 3 401.532 2.962 50 0 HFAAHM O=C(COc1ccc2ccccc2c1)[N-]C1=NN2C(=NC(=O)C[C@H]2c2ccccc2)N1 ZINC000002410320 569396766 /nfs/dbraw/zinc/39/67/66/569396766.db2.gz WDJSJTBBNGRWGZ-IBGZPJMESA-N -1 3 413.437 2.539 50 0 HFAAHM COc1ccc(CNC(=O)COc2cc([O-])c3c(c2)OC(C)(C)CC3=O)cc1OC ZINC000012894216 569404687 /nfs/dbraw/zinc/40/46/87/569404687.db2.gz QVRDKKPGSPQUKT-UHFFFAOYSA-N -1 3 415.442 2.848 50 0 biogenic HFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)NCc1ccc(Cl)cc1Cl ZINC000007955240 569414015 /nfs/dbraw/zinc/41/40/15/569414015.db2.gz SBZYVUYROGHKKL-VIFPVBQESA-N -1 3 406.291 2.581 50 0 HFAAHM Cc1ccc(OCc2nc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n[n-]2)cc1 ZINC000008507301 571062758 /nfs/dbraw/zinc/06/27/58/571062758.db2.gz KVHUSPKXPBPWNK-UHFFFAOYSA-N -1 3 410.455 2.998 50 0 HFAAHM COc1ccc2cc([C@H](C)C(=O)OCC(=O)Nc3nnc(SC)[n-]3)ccc2c1 ZINC000008561657 571081950 /nfs/dbraw/zinc/08/19/50/571081950.db2.gz KTAFRTYVMXWKSY-NSHDSACASA-N -1 3 400.460 2.974 50 0 HFAAHM COc1ccc2cc([C@H](C)C(=O)OCC(=O)Nc3nc(SC)n[n-]3)ccc2c1 ZINC000008561657 571081951 /nfs/dbraw/zinc/08/19/51/571081951.db2.gz KTAFRTYVMXWKSY-NSHDSACASA-N -1 3 400.460 2.974 50 0 HFAAHM COc1ccc2cc([C@H](C)C(=O)OCC(=O)Nc3n[n-]c(SC)n3)ccc2c1 ZINC000008561657 571081952 /nfs/dbraw/zinc/08/19/52/571081952.db2.gz KTAFRTYVMXWKSY-NSHDSACASA-N -1 3 400.460 2.974 50 0 HFAAHM COc1ccc(NC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)cc1 ZINC000008598177 571088417 /nfs/dbraw/zinc/08/84/17/571088417.db2.gz INLDHBUDYDUNOQ-INIZCTEOSA-N -1 3 420.516 2.642 50 0 HFAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc1 ZINC000009169748 571233446 /nfs/dbraw/zinc/23/34/46/571233446.db2.gz BSDFFVFGMPSWOY-UHFFFAOYSA-N -1 3 417.487 2.827 50 0 HFAAHM COc1ccccc1-n1ncc2c1nc(SCC(=O)NC1CCCCC1)[n-]c2=O ZINC000009621916 571274186 /nfs/dbraw/zinc/27/41/86/571274186.db2.gz QKPULOGCRQWWKV-UHFFFAOYSA-N -1 3 413.503 2.658 50 0 HFAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCn1nc(-c2ccccc2)ccc1=O ZINC000009660999 571277528 /nfs/dbraw/zinc/27/75/28/571277528.db2.gz XZWHBHRUAIXCBA-UHFFFAOYSA-N -1 3 419.890 2.551 50 0 HFAAHM O=S(=O)([N-]C[C@@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1)c1cccs1 ZINC000009740914 571283398 /nfs/dbraw/zinc/28/33/98/571283398.db2.gz BGVCNBLXOPITRZ-HNNXBMFYSA-N -1 3 415.489 2.974 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(C)cc(C)c1N(CCC(C)C)C2=O ZINC000010335598 571300852 /nfs/dbraw/zinc/30/08/52/571300852.db2.gz YMKZBUGLSZVZTR-FQEVSTJZSA-N -1 3 402.520 2.851 50 0 HFAAHM O=c1cc(-c2ccc(F)cc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[n-]1 ZINC000004818159 132289368 /nfs/dbraw/zinc/28/93/68/132289368.db2.gz VDKJOHIOZZABDT-UHFFFAOYSA-N -1 3 408.433 2.627 50 0 HFAAHM C[C@H]1CCCCN1C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]2CCCO2)c1 ZINC000041781343 526244229 /nfs/dbraw/zinc/24/42/29/526244229.db2.gz ZPVDYPMDEFMOOZ-ZFWWWQNUSA-N -1 3 400.928 2.812 50 0 HFAAHM Cc1nn2c(ncc3c2ccn([N-]C(=O)c2cccnc2)c3=O)c1-c1ccc(F)cc1 ZINC000040397034 526313877 /nfs/dbraw/zinc/31/38/77/526313877.db2.gz WPNUDWKRFYTQMM-UHFFFAOYSA-N -1 3 414.400 2.938 50 0 HFAAHM CCOC(=O)c1sc([N-]C(=O)c2ccc(Br)o2)c(C(N)=O)c1C ZINC000000995824 557137668 /nfs/dbraw/zinc/13/76/68/557137668.db2.gz ADNWGJIMKLZGDM-UHFFFAOYSA-N -1 3 401.238 2.940 50 0 HFAAHM COC(=O)c1c([N-]C(=O)NN2CCOCC2)onc1-c1c(Cl)cccc1Cl ZINC000001042794 557154300 /nfs/dbraw/zinc/15/43/00/557154300.db2.gz DOPNIJPLUZFSGU-UHFFFAOYSA-N -1 3 415.233 2.804 50 0 HFAAHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)c1 ZINC000001072677 557170721 /nfs/dbraw/zinc/17/07/21/557170721.db2.gz WIZLOTVFVRXCHK-GOSISDBHSA-N -1 3 418.515 2.778 50 0 HFAAHM Cn1ncc(I)c1C(=O)[N-]c1c(F)c(F)c(F)c(F)c1F ZINC000002768010 557382956 /nfs/dbraw/zinc/38/29/56/557382956.db2.gz SEMWQTUSBULCHQ-UHFFFAOYSA-N -1 3 417.075 2.973 50 0 HFAAHM COc1cc(OC)cc([C@@H]2[C@H](S(=O)(=O)[N-][C@H](C)c3ccccc3)CON2C)c1 ZINC000034738722 557448812 /nfs/dbraw/zinc/44/88/12/557448812.db2.gz PJZARMGCMNKKRU-JSNMRZPZSA-N -1 3 406.504 2.671 50 0 HFAAHM Cc1ccc(C([O-])=C2[C@@H](c3ccc4c(c3)OCO4)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000004163671 557522468 /nfs/dbraw/zinc/52/24/68/557522468.db2.gz HRMXAWGZWPUXLM-GPMSIDNRSA-N -1 3 422.359 2.828 50 0 HFAAHM O=C([N-]c1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 ZINC000002720185 557746736 /nfs/dbraw/zinc/74/67/36/557746736.db2.gz VETRVRYNQYSMNM-UHFFFAOYSA-N -1 3 424.482 2.946 50 0 HFAAHM COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c([O-])c(OC)c2)C1=O ZINC000008396488 557785858 /nfs/dbraw/zinc/78/58/58/557785858.db2.gz FFLZDNOGDVQLDM-KEXZDQNZSA-N -1 3 416.249 2.761 50 0 HFAAHM CCOc1ccc(C(=O)N2CCC([N-]S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 ZINC000010751581 558439058 /nfs/dbraw/zinc/43/90/58/558439058.db2.gz IPQSOVSLNMPHMU-UHFFFAOYSA-N -1 3 424.469 2.947 50 0 HFAAHM CCN1CCN(c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000021890230 558454278 /nfs/dbraw/zinc/45/42/78/558454278.db2.gz GAHDOGJAVRICSA-UHFFFAOYSA-N -1 3 417.531 2.791 50 0 HFAAHM Cc1cc(CN2CCN(Cc3nc(=O)c4c(-c5ccco5)csc4[n-]3)CC2)no1 ZINC000022775906 558509400 /nfs/dbraw/zinc/50/94/00/558509400.db2.gz VKDKBAQAHGPYHS-UHFFFAOYSA-N -1 3 411.487 2.859 50 0 HFAAHM COc1ccc(C([O-])=C2[C@H](c3ccc(O)cc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013427036 558532598 /nfs/dbraw/zinc/53/25/98/558532598.db2.gz GXUUTOPJQGIEKX-MPGHIAIKSA-N -1 3 410.348 2.505 50 0 HFAAHM CC(=O)c1[nH]c(C)c(C(=O)N2CCC[C@@H](C[N-]S(=O)(=O)c3cccs3)C2)c1C ZINC000015073243 558714304 /nfs/dbraw/zinc/71/43/04/558714304.db2.gz FLQXHUZFGVWARX-HNNXBMFYSA-N -1 3 423.560 2.726 50 0 HFAAHM CCS(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3cc(OC)cc(OC)c3)o2)cc1 ZINC000004585910 558781388 /nfs/dbraw/zinc/78/13/88/558781388.db2.gz GFCVSPBFYKDBEF-UHFFFAOYSA-N -1 3 417.443 2.800 50 0 HFAAHM COc1c(N2CCC/C(=C(\F)CN)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000034661474 558782868 /nfs/dbraw/zinc/78/28/68/558782868.db2.gz VMKVDAAFMQKZJS-LFIBNONCSA-N -1 3 419.428 2.965 50 0 in-man HFAAHM Cc1nc(C)c(CCC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c(=O)[n-]1 ZINC000016469061 558792950 /nfs/dbraw/zinc/79/29/50/558792950.db2.gz WMPAWFFPERTQGI-UHFFFAOYSA-N -1 3 412.471 2.853 50 0 HFAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)[C@@H](c2cccs2)C1 ZINC000072314747 558849039 /nfs/dbraw/zinc/84/90/39/558849039.db2.gz CXFPHNWHUOQRCR-OAHLLOKOSA-N -1 3 413.546 2.620 50 0 HFAAHM Cc1ccccc1-n1c(=O)c2cn[n-]c2nc1SCC(=O)NCc1ccccc1 ZINC000004659823 558873290 /nfs/dbraw/zinc/87/32/90/558873290.db2.gz CDDAGORGAHRANK-UHFFFAOYSA-N -1 3 405.483 2.826 50 0 HFAAHM Cc1ccccc1-n1c(=O)c2c[n-]nc2nc1SCC(=O)NCc1ccccc1 ZINC000004659823 558873293 /nfs/dbraw/zinc/87/32/93/558873293.db2.gz CDDAGORGAHRANK-UHFFFAOYSA-N -1 3 405.483 2.826 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(F)ccc1N(Cc1ccccc1)C2=O ZINC000004686455 558895615 /nfs/dbraw/zinc/89/56/15/558895615.db2.gz WJBZMGSKVZYUCP-FQEVSTJZSA-N -1 3 412.446 2.528 50 0 HFAAHM COc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1 ZINC000058018315 558895688 /nfs/dbraw/zinc/89/56/88/558895688.db2.gz VIJGNJCNJASXQW-GOSISDBHSA-N -1 3 410.517 2.593 50 0 HFAAHM C[C@H](NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(=O)Nc1ccccc1[O-] ZINC000072402800 558955472 /nfs/dbraw/zinc/95/54/72/558955472.db2.gz PEJAZKRLNFWFLD-AWEZNQCLSA-N -1 3 402.882 2.904 50 0 HFAAHM COc1cccc([C@H](c2sc3nc(C)nn3c2[O-])N2CCC3(CC2)OCCO3)c1 ZINC000023157874 559022527 /nfs/dbraw/zinc/02/25/27/559022527.db2.gz MIAQJYKHUGWNED-MRXNPFEDSA-N -1 3 416.503 2.742 50 0 HFAAHM CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)[N-]C1=NCCS1 ZINC000004736045 559035019 /nfs/dbraw/zinc/03/50/19/559035019.db2.gz CLRDYSJWESAZQD-UHFFFAOYSA-N -1 3 411.940 2.842 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCc1ccc(OC(F)F)cc1 ZINC000011509496 559079109 /nfs/dbraw/zinc/07/91/09/559079109.db2.gz ANQGRSVYNFCVGJ-HNNXBMFYSA-N -1 3 418.487 2.969 50 0 HFAAHM O=C(CCc1n[nH]c(=S)[n-]c1=O)N1CCN(Cc2cccc3ccccc32)CC1 ZINC000014070711 559148690 /nfs/dbraw/zinc/14/86/90/559148690.db2.gz DKRZKINZIOLUPL-UHFFFAOYSA-N -1 3 409.515 2.670 50 0 HFAAHM O=C(CCc1n[n-]c(=S)[nH]c1=O)N1CCN(Cc2cccc3ccccc32)CC1 ZINC000014070711 559148692 /nfs/dbraw/zinc/14/86/92/559148692.db2.gz DKRZKINZIOLUPL-UHFFFAOYSA-N -1 3 409.515 2.670 50 0 HFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NC1CCC(C)CC1 ZINC000005067981 559240278 /nfs/dbraw/zinc/24/02/78/559240278.db2.gz NXJNVVHSKNCDEE-SEEARECTSA-N -1 3 410.565 2.689 50 0 HFAAHM C[C@@H](C(=O)Nc1cccc(F)c1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011719601 559255038 /nfs/dbraw/zinc/25/50/38/559255038.db2.gz RVMBQFCTMVYJPT-ZDUSSCGKSA-N -1 3 411.524 2.657 50 0 HFAAHM COc1ccccc1N1CCN(C[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)[O-])CC1 ZINC000061722090 560538030 /nfs/dbraw/zinc/53/80/30/560538030.db2.gz GCYUDTLLNCZDHA-MRXNPFEDSA-N -1 3 415.465 2.686 50 0 HFAAHM COc1ccc(OC)c(C2=NOC3=C([O-])N(c4cccc(Cl)c4C)C(=O)[C@H]23)c1 ZINC000101257492 560789806 /nfs/dbraw/zinc/78/98/06/560789806.db2.gz MBBCMXNDNJWPBG-AEFFLSMTSA-N -1 3 400.818 2.958 50 0 HFAAHM CSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(Br)cc1C)CC(=O)N2 ZINC000046073833 568426641 /nfs/dbraw/zinc/42/66/41/568426641.db2.gz KOWVZCNKLFKTFV-VIFPVBQESA-N -1 3 423.292 2.627 50 0 HFAAHM COc1ccc(CCNC(=O)C(=C([O-])c2ccccc2)n2ccccc2=O)cc1OC ZINC000000819444 568497145 /nfs/dbraw/zinc/49/71/45/568497145.db2.gz LUTSRNKZEXNVBB-QFIPXVFZSA-N -1 3 420.465 2.648 50 0 HFAAHM COCCN1C(=O)CCc2cc([N-]S(=O)(=O)c3ccc4c(c3)CCC4)ccc21 ZINC000096399801 568749047 /nfs/dbraw/zinc/74/90/47/568749047.db2.gz COGHFJFXEPHAGB-UHFFFAOYSA-N -1 3 400.500 2.902 50 0 HFAAHM COCC(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc(OC)c(C)c3)cc21 ZINC000021756786 568752069 /nfs/dbraw/zinc/75/20/69/568752069.db2.gz NIFXOANCPVESJG-UHFFFAOYSA-N -1 3 404.488 2.730 50 0 HFAAHM O=C(N[C@@H](Cn1c([O-])coc1=O)c1ccccc1)c1ccc(Br)cc1 ZINC000225636826 568777827 /nfs/dbraw/zinc/77/78/27/568777827.db2.gz IMQBIJARWCLCIN-HNNXBMFYSA-N -1 3 403.232 2.899 50 0 HFAAHM O=S(=O)(NCc1cccnc1-c1cccs1)c1ccc(F)c(-c2nnn[n-]2)c1 ZINC000225763376 568781345 /nfs/dbraw/zinc/78/13/45/568781345.db2.gz XQNXZYNWPRQZJP-UHFFFAOYSA-N -1 3 416.463 2.608 50 0 HFAAHM O=S(=O)(NCc1cccnc1-c1cccs1)c1ccc(F)c(-c2nn[n-]n2)c1 ZINC000225763376 568781346 /nfs/dbraw/zinc/78/13/46/568781346.db2.gz XQNXZYNWPRQZJP-UHFFFAOYSA-N -1 3 416.463 2.608 50 0 HFAAHM CSCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)o1 ZINC000003660418 568867190 /nfs/dbraw/zinc/86/71/90/568867190.db2.gz DQKXVDMTLTWBSJ-LBPRGKRZSA-N -1 3 410.521 2.748 50 0 HFAAHM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2C)cc1 ZINC000003256578 568868542 /nfs/dbraw/zinc/86/85/42/568868542.db2.gz AVXNNXNWGKFNJD-UHFFFAOYSA-N -1 3 417.531 2.582 50 0 HFAAHM C[C@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccco3)c2)C[C@H](C)O1 ZINC000003405654 568897108 /nfs/dbraw/zinc/89/71/08/568897108.db2.gz LUSAUMVCYJUILK-STQMWFEESA-N -1 3 412.895 2.661 50 0 HFAAHM COc1ccc(CC[N-]S(=O)(=O)c2cc(C(N)=O)c(Cl)cc2Cl)cc1 ZINC000003422079 568900051 /nfs/dbraw/zinc/90/00/51/568900051.db2.gz NUXXKPSVZOQINA-UHFFFAOYSA-N -1 3 403.287 2.622 50 0 HFAAHM Cc1ccc(NC(=O)c2[n-]cnc2C(=O)N2CCOCC2)c(C(=O)c2ccccc2)c1 ZINC000001273311 568910036 /nfs/dbraw/zinc/91/00/36/568910036.db2.gz QUWOKANKCNQSBB-UHFFFAOYSA-N -1 3 418.453 2.674 50 0 HFAAHM Cc1ccc(NC(=O)c2nc[n-]c2C(=O)N2CCOCC2)c(C(=O)c2ccccc2)c1 ZINC000001273311 568910038 /nfs/dbraw/zinc/91/00/38/568910038.db2.gz QUWOKANKCNQSBB-UHFFFAOYSA-N -1 3 418.453 2.674 50 0 HFAAHM O=c1cc(Cc2nnc(SCc3ccccc3)n2-c2ccc(F)cc2)[nH]c(=O)[n-]1 ZINC000004061429 568937249 /nfs/dbraw/zinc/93/72/49/568937249.db2.gz OOOHPYMTFVZIGN-UHFFFAOYSA-N -1 3 409.446 2.666 50 0 HFAAHM CCCc1nn2c(nc(CSc3ccccc3[N-]S(C)(=O)=O)cc2=O)s1 ZINC000015732013 568982203 /nfs/dbraw/zinc/98/22/03/568982203.db2.gz BORPCKSJMFWOAE-UHFFFAOYSA-N -1 3 410.546 2.767 50 0 HFAAHM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000012921071 569023170 /nfs/dbraw/zinc/02/31/70/569023170.db2.gz RMOAYRZLJXULML-UHFFFAOYSA-N -1 3 411.289 2.793 50 0 HFAAHM COc1cccc(NC(=O)[C@@H](C)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1 ZINC000012975666 569042024 /nfs/dbraw/zinc/04/20/24/569042024.db2.gz SFCIJPZNDSFGMT-CQSZACIVSA-N -1 3 423.560 2.527 50 0 HFAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)[O-])c2)CC1 ZINC000064461923 569063170 /nfs/dbraw/zinc/06/31/70/569063170.db2.gz HCSAZWXXIHQBLK-UHFFFAOYSA-N -1 3 403.504 2.636 50 0 HFAAHM CCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC)CC3)c(C(=O)[O-])c2)cc1 ZINC000064580589 569068589 /nfs/dbraw/zinc/06/85/89/569068589.db2.gz IBZLWGSTXFGMQQ-UHFFFAOYSA-N -1 3 417.531 2.890 50 0 HFAAHM CCS(=O)(=O)N1CCC[C@@H]1c1nnc(C(=O)[N-]c2ccc(F)cc2F)s1 ZINC000064941494 569127399 /nfs/dbraw/zinc/12/73/99/569127399.db2.gz GLJBTWFZGIZOQD-GFCCVEGCSA-N -1 3 402.448 2.555 50 0 HFAAHM O=C([C@@H]1COc2cc(S(=O)(=O)[N-]c3ccc(F)cc3)ccc2O1)N1CCCCC1 ZINC000006917021 569181180 /nfs/dbraw/zinc/18/11/80/569181180.db2.gz ALVQFLWNOBCNOD-IBGZPJMESA-N -1 3 420.462 2.779 50 0 HFAAHM C[C@@H](Sc1nnc2[nH]c3ccccc3n21)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000006981152 569195659 /nfs/dbraw/zinc/19/56/59/569195659.db2.gz UUWXHVCXXFIVDE-LLVKDONJSA-N -1 3 415.500 2.946 50 0 HFAAHM COc1cc([C@H](CC(=O)NCc2ccncc2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524730902 569212102 /nfs/dbraw/zinc/21/21/02/569212102.db2.gz BJWJHCSTKRWHBO-INIZCTEOSA-N -1 3 410.426 2.601 50 0 biogenic HFAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCN1CCO[C@@H](c2ccccc2)C1 ZINC000036700192 569222659 /nfs/dbraw/zinc/22/26/59/569222659.db2.gz WQTIYLUOHGPXDI-GOSISDBHSA-N -1 3 410.923 2.700 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000239296791 569232433 /nfs/dbraw/zinc/23/24/33/569232433.db2.gz DIOCMYDOPNWSTE-WBOJAVRRSA-N -1 3 424.592 2.935 50 0 HFAAHM COc1cc2c(cc1OC(F)F)nc(-c1cnc(OCC(F)(F)F)cn1)[n-]c2=O ZINC000170610886 569245433 /nfs/dbraw/zinc/24/54/33/569245433.db2.gz AZAIREVFICVLMG-UHFFFAOYSA-N -1 3 418.278 2.931 50 0 HFAAHM O=C([O-])[C@H](CC(=O)Nc1ccc(Cl)cc1)CN1CCN(Cc2cccnc2)CC1 ZINC000071283390 569251822 /nfs/dbraw/zinc/25/18/22/569251822.db2.gz DYWCWMFXUVCEOI-QGZVFWFLSA-N -1 3 416.909 2.582 50 0 HFAAHM CCOC(=O)C[C@H](c1c[nH]nc1-c1ccc(Cl)cc1)c1oc(CO)cc(=O)c1[O-] ZINC000071287670 569252358 /nfs/dbraw/zinc/25/23/58/569252358.db2.gz ZGUSBALTGSEPKN-CQSZACIVSA-N -1 3 418.833 2.966 50 0 HFAAHM CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1n[n-]c(-c2cccs2)n1 ZINC000009954673 569252577 /nfs/dbraw/zinc/25/25/77/569252577.db2.gz QZAXTCIZNGCXIK-LBPRGKRZSA-N -1 3 402.501 2.924 50 0 HFAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)NC1(c2cccc(C(F)(F)F)c2)CCC1 ZINC000170640718 569283277 /nfs/dbraw/zinc/28/32/77/569283277.db2.gz KCXZLIBUKSOGGU-UHFFFAOYSA-N -1 3 417.387 2.904 50 0 HFAAHM Cc1nc2ccc([O-])cc2c(=O)n1CC(=O)NCCSc1ccc(Cl)cc1 ZINC000079474320 569431341 /nfs/dbraw/zinc/43/13/41/569431341.db2.gz SJCYMKJEGKTTRO-UHFFFAOYSA-N -1 3 403.891 2.972 50 0 HFAAHM CCc1ccc(Nc2nc(-c3cnc(N4CCN(CC)CC4)nc3C)cc(=O)[n-]2)cc1 ZINC000039383775 571131757 /nfs/dbraw/zinc/13/17/57/571131757.db2.gz PKDJVKMAXDPYFU-UHFFFAOYSA-N -1 3 419.533 2.983 50 0 HFAAHM COc1ccc(NC(=O)CN(C)Cc2nc(=O)c3c(C)c(C(C)=O)sc3[n-]2)cc1 ZINC000039617451 571133679 /nfs/dbraw/zinc/13/36/79/571133679.db2.gz LDJQORDIRHNDDY-UHFFFAOYSA-N -1 3 414.487 2.575 50 0 HFAAHM CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(F)c([N-]S(C)(=O)=O)c1 ZINC000040050925 571144745 /nfs/dbraw/zinc/14/47/45/571144745.db2.gz XVRXZSAYFCXTMS-LJQANCHMSA-N -1 3 421.494 2.519 50 0 HFAAHM C[C@@]1(c2cccc(NC(=O)COc3ccc(Br)cc3)c2)NC(=O)[N-]C1=O ZINC000040110902 571168993 /nfs/dbraw/zinc/16/89/93/571168993.db2.gz SXVXHKLZEKWJMN-SFHVURJKSA-N -1 3 418.247 2.521 50 0 HFAAHM Cc1nc(-c2ccccn2)sc1C(=O)Nc1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1 ZINC000040111151 571169187 /nfs/dbraw/zinc/16/91/87/571169187.db2.gz DTAQGMPIFMUJMQ-HXUWFJFHSA-N -1 3 407.455 2.820 50 0 HFAAHM C[C@@]1(c2cccc(NC(=O)c3ccc(OC[C@H]4CCCO4)cc3)c2)NC(=O)[N-]C1=O ZINC000040111249 571169521 /nfs/dbraw/zinc/16/95/21/571169521.db2.gz RLUNOOYRUMDGAU-GCJKJVERSA-N -1 3 409.442 2.551 50 0 HFAAHM CC(C)COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N(C)CCO3)cc1 ZINC000008961577 571190172 /nfs/dbraw/zinc/19/01/72/571190172.db2.gz TXKBELWHYZJIHQ-UHFFFAOYSA-N -1 3 404.488 2.987 50 0 HFAAHM COc1ccccc1NC(=N)Nc1nc(CSc2nnc(C)s2)cc(=O)[n-]1 ZINC000008993692 571207898 /nfs/dbraw/zinc/20/78/98/571207898.db2.gz INXUNRKTNFYMHK-UHFFFAOYSA-N -1 3 403.493 2.689 50 0 HFAAHM CCOc1ccc(N2C[C@@H](C[N-]S(=O)(=O)c3ccc(F)cc3F)CC2=O)cc1 ZINC000009036151 571213550 /nfs/dbraw/zinc/21/35/50/571213550.db2.gz CICPCAGDZZKWHE-CYBMUJFWSA-N -1 3 410.442 2.695 50 0 HFAAHM COc1ccc(C(=O)[N-]n2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)c(OC)c1 ZINC000009563075 571268656 /nfs/dbraw/zinc/26/86/56/571268656.db2.gz VWHKHMHDTIFWQP-UHFFFAOYSA-N -1 3 419.441 2.600 50 0 HFAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000010393792 571301994 /nfs/dbraw/zinc/30/19/94/571301994.db2.gz WXJASAAZNGDVOD-QGZVFWFLSA-N -1 3 402.472 2.807 50 0 HFAAHM COC(=O)c1sccc1S(=O)(=O)[N-]C[C@@H](c1cn(C)c2ccccc12)N(C)C ZINC000077171692 571311787 /nfs/dbraw/zinc/31/17/87/571311787.db2.gz NFYHHODWWBOBID-INIZCTEOSA-N -1 3 421.544 2.608 50 0 HFAAHM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@@H](C)O3)cc1OC ZINC000006867558 132319316 /nfs/dbraw/zinc/31/93/16/132319316.db2.gz WXXDSXUEMKZAOD-GFCCVEGCSA-N -1 3 406.460 2.638 50 0 HFAAHM CCS(=O)(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc(OC)cc3C)cc21 ZINC000011612445 132348480 /nfs/dbraw/zinc/34/84/80/132348480.db2.gz GAGKGGJGFGQPIY-UHFFFAOYSA-N -1 3 424.544 2.907 50 0 HFAAHM CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)N[C@@H](C)c3ccccn3)cc(C(C)C)nc21 ZINC000045008027 519482907 /nfs/dbraw/zinc/48/29/07/519482907.db2.gz JBRPHKRVQWXQMI-AWEZNQCLSA-N -1 3 409.490 2.750 50 0 HFAAHM COc1cc2ncn(CCC(=O)Nc3cc(Cl)ccc3[O-])c(=O)c2cc1OC ZINC000032090363 523071350 /nfs/dbraw/zinc/07/13/50/523071350.db2.gz UOQQWDHGWDKWBG-UHFFFAOYSA-N -1 3 403.822 2.802 50 0 HFAAHM C[C@@]1(CSc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)NC(=O)[N-]C1=O ZINC000032958328 525856583 /nfs/dbraw/zinc/85/65/83/525856583.db2.gz NXCPZRNZWMJFQG-QFIPXVFZSA-N -1 3 422.510 2.831 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 ZINC000032768163 526555536 /nfs/dbraw/zinc/55/55/36/526555536.db2.gz NYJITVPKNOFHPP-MRVPVSSYSA-N -1 3 423.825 2.852 50 0 HFAAHM CCOc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)ccc1O ZINC000000909084 557116101 /nfs/dbraw/zinc/11/61/01/557116101.db2.gz ZSDOFPOOXFKXDY-GJYPPUQNSA-N -1 3 424.375 2.895 50 0 HFAAHM COc1ccc(C([O-])=C2[C@H](c3ccc(O)cc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000004899127 557611226 /nfs/dbraw/zinc/61/12/26/557611226.db2.gz GXUUTOPJQGIEKX-RLFYNMQTSA-N -1 3 410.348 2.505 50 0 HFAAHM COCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)o1 ZINC000002720210 557747101 /nfs/dbraw/zinc/74/71/01/557747101.db2.gz ISWGXTCMRGCRMM-UHFFFAOYSA-N -1 3 424.523 2.771 50 0 HFAAHM O=C(Nc1cccc2ccccc21)C1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21 ZINC000020745729 558410572 /nfs/dbraw/zinc/41/05/72/558410572.db2.gz UNFQYXXLAOHUSL-MRXNPFEDSA-N -1 3 417.469 2.978 50 0 HFAAHM CCc1ccc2c(c1)[C@@]1(SC([N-]C(C)=O)=NN1C(C)=O)C(=O)N2Cc1ccccc1 ZINC000013880398 558599501 /nfs/dbraw/zinc/59/95/01/558599501.db2.gz ZAEGRHHAAHOXSJ-JOCHJYFZSA-N -1 3 422.510 2.951 50 0 HFAAHM CCc1ccc(OCC(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000024991734 558626054 /nfs/dbraw/zinc/62/60/54/558626054.db2.gz IKKGLHYWQDEPTF-UHFFFAOYSA-N -1 3 408.545 2.659 50 0 HFAAHM Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3[O-])CC2)c1C ZINC000014197074 558633826 /nfs/dbraw/zinc/63/38/26/558633826.db2.gz MPVRMVSPIFEPGI-UHFFFAOYSA-N -1 3 402.516 2.773 50 0 HFAAHM CCOC(=O)C[C@@H](c1ccc(OC)c(OCC(C)C)c1)c1oc(CO)cc(=O)c1[O-] ZINC000071281988 558764916 /nfs/dbraw/zinc/76/49/16/558764916.db2.gz PYFRYHDOPBKERN-INIZCTEOSA-N -1 3 420.458 2.966 50 0 HFAAHM O=C(N[C@]1(C(F)(F)F)[N-]C(=O)N(Cc2ccco2)C1=O)c1ccccc1Cl ZINC000004581097 558767174 /nfs/dbraw/zinc/76/71/74/558767174.db2.gz OBXOORBZEYLYSC-HNNXBMFYSA-N -1 3 401.728 2.878 50 0 HFAAHM CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N([N-]C(=O)c3cccnc3)C(=O)[C@H]12 ZINC000004676494 558889246 /nfs/dbraw/zinc/88/92/46/558889246.db2.gz WVKYNTDGLAAWCC-HRZAVBMWSA-N -1 3 409.445 2.793 50 0 HFAAHM CC(C)CCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1[O-] ZINC000004687629 558898189 /nfs/dbraw/zinc/89/81/89/558898189.db2.gz MJNAIGPBEKELQH-UHFFFAOYSA-N -1 3 419.547 2.725 50 0 HFAAHM O=C(c1ccc([O-])cn1)N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000072161197 558930011 /nfs/dbraw/zinc/93/00/11/558930011.db2.gz KSBNTZZIPWRAEQ-GOSISDBHSA-N -1 3 400.910 2.867 50 0 HFAAHM O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(Cc2cc(=O)[n-]c(=O)[nH]2)C1 ZINC000067774233 558992825 /nfs/dbraw/zinc/99/28/25/558992825.db2.gz PVXSLXFNVOMLIX-QGZVFWFLSA-N -1 3 407.445 2.964 50 0 HFAAHM COc1cc(OC)cc(C(=O)N2CCc3nc(-c4cccc(F)c4)[n-]c(=O)c3C2)c1 ZINC000004754005 559050616 /nfs/dbraw/zinc/05/06/16/559050616.db2.gz NGLIVUQJCUKSOZ-UHFFFAOYSA-N -1 3 409.417 2.792 50 0 HFAAHM CC(C)c1ccc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)cc1 ZINC000091595480 559072296 /nfs/dbraw/zinc/07/22/96/559072296.db2.gz LTKHQMRCUQFHSP-RTWAWAEBSA-N -1 3 401.551 2.753 50 0 HFAAHM Cc1ccc(NC(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)cc1C ZINC000095372025 559080209 /nfs/dbraw/zinc/08/02/09/559080209.db2.gz TYHCMYWCAGBYLY-QUCCMNQESA-N -1 3 402.539 2.638 50 0 HFAAHM Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000011904648 559266229 /nfs/dbraw/zinc/26/62/29/559266229.db2.gz GWXKWTQQZWZCDK-UHFFFAOYSA-N -1 3 414.892 2.516 50 0 HFAAHM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1N1CCCCC1=O ZINC000005330188 560565709 /nfs/dbraw/zinc/56/57/09/560565709.db2.gz SOBYEFYACFEJBU-UHFFFAOYSA-N -1 3 418.471 2.784 50 0 HFAAHM CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2Cl)NC(=O)[N-][C@]1(O)C(F)(F)F ZINC000005523949 560604681 /nfs/dbraw/zinc/60/46/81/560604681.db2.gz QJTVACGNILWSHC-OUJBWJOFSA-N -1 3 401.168 2.778 50 0 HFAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(=O)(=O)CC)cc1 ZINC000017308132 560707834 /nfs/dbraw/zinc/70/78/34/560707834.db2.gz DGHLBGWETJTQGF-UHFFFAOYSA-N -1 3 424.544 2.988 50 0 HFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1ccc(NC(=O)c2ccco2)cc1 ZINC000011212723 560771719 /nfs/dbraw/zinc/77/17/19/560771719.db2.gz HYDMRBVVNMWATI-UHFFFAOYSA-N -1 3 418.409 2.564 50 0 HFAAHM O=C(Nc1ccccc1[O-])C1CCN([C@@H]2CC(=O)N(c3ccccc3F)C2=O)CC1 ZINC000101490825 560795936 /nfs/dbraw/zinc/79/59/36/560795936.db2.gz OQWNMCJOEOWSOU-GOSISDBHSA-N -1 3 411.433 2.514 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000102021116 560807438 /nfs/dbraw/zinc/80/74/38/560807438.db2.gz DIOCMYDOPNWSTE-ZJOBFFGXSA-N -1 3 424.592 2.935 50 0 HFAAHM Cc1noc(C)c1COc1ccc(CC(=O)Nc2nc(-c3ccccn3)n[n-]2)cc1 ZINC000047343249 560886300 /nfs/dbraw/zinc/88/63/00/560886300.db2.gz VMLGTXKTFDHEQI-UHFFFAOYSA-N -1 3 404.430 2.654 50 0 HFAAHM O=S(=O)([N-]C1CCN(Cc2nc(Cc3ccccc3)no2)CC1)c1cccs1 ZINC000048313729 568439207 /nfs/dbraw/zinc/43/92/07/568439207.db2.gz CHUDGUAFWDTCQE-UHFFFAOYSA-N -1 3 418.544 2.665 50 0 HFAAHM COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(Cl)cc3)n2)cc1OC ZINC000006677990 568457360 /nfs/dbraw/zinc/45/73/60/568457360.db2.gz FRSMVQTXPGNUCF-UHFFFAOYSA-N -1 3 409.851 2.886 50 0 HFAAHM Nc1nc([O-])c([C@@]2(O)C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)s1 ZINC000095481323 568633694 /nfs/dbraw/zinc/63/36/94/568633694.db2.gz UINSKUUFZXNLBL-RDTXWAMCSA-N -1 3 422.293 2.685 50 0 HFAAHM Cc1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1Cl ZINC000020611621 568637166 /nfs/dbraw/zinc/63/71/66/568637166.db2.gz JCOUYEIUQBVXMR-IBGZPJMESA-N -1 3 422.872 2.910 50 0 biogenic HFAAHM Cc1ccc(-n2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc1Cl ZINC000020611621 568637167 /nfs/dbraw/zinc/63/71/67/568637167.db2.gz JCOUYEIUQBVXMR-IBGZPJMESA-N -1 3 422.872 2.910 50 0 biogenic HFAAHM Cc1ccc(-n2c(=O)[nH]c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1Cl ZINC000020611623 568637216 /nfs/dbraw/zinc/63/72/16/568637216.db2.gz JCOUYEIUQBVXMR-LJQANCHMSA-N -1 3 422.872 2.910 50 0 biogenic HFAAHM Cc1ccc(-n2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc1Cl ZINC000020611623 568637217 /nfs/dbraw/zinc/63/72/17/568637217.db2.gz JCOUYEIUQBVXMR-LJQANCHMSA-N -1 3 422.872 2.910 50 0 biogenic HFAAHM O=S(=O)([N-][C@@H]1CCCN(c2cc(-c3ccncc3)[nH]n2)C1)c1cc(F)cc(F)c1 ZINC000096309494 568723846 /nfs/dbraw/zinc/72/38/46/568723846.db2.gz HVQUJXPBTIVWRX-MRXNPFEDSA-N -1 3 419.457 2.697 50 0 HFAAHM Cn1ccnc1[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccc(F)cc1 ZINC000019079096 568751841 /nfs/dbraw/zinc/75/18/41/568751841.db2.gz IPIOFJNFBCSIKF-OAHLLOKOSA-N -1 3 403.464 2.632 50 0 HFAAHM Cn1ccnc1[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1F ZINC000019080162 568752732 /nfs/dbraw/zinc/75/27/32/568752732.db2.gz AXDQXGJOYNPWFR-HNNXBMFYSA-N -1 3 403.464 2.632 50 0 HFAAHM O=C([N-]c1ncn(Cc2ccccc2F)n1)c1cc2ncc(Br)cn2n1 ZINC000002793753 568810237 /nfs/dbraw/zinc/81/02/37/568810237.db2.gz XDLVXVQWIHIBBF-UHFFFAOYSA-N -1 3 416.214 2.523 50 0 HFAAHM Cc1cc2nc(SCC(=O)NCc3ccccc3Br)[n-]c(=O)c2[nH]1 ZINC000057521086 568849973 /nfs/dbraw/zinc/84/99/73/568849973.db2.gz BZKPUSHTYDEPHF-UHFFFAOYSA-N -1 3 407.293 2.731 50 0 HFAAHM COc1ccccc1C1C=C(C(=O)N=c2cc(C)[n-]n2[C@@H]2CCS(=O)(=O)C2)N=N1 ZINC000334159211 568863064 /nfs/dbraw/zinc/86/30/64/568863064.db2.gz DTTVGTSYXYTZSS-JQFQCSHJSA-N -1 3 415.475 2.628 50 0 HFAAHM CCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)C(=O)Nc2ccc(Br)cc2)N1 ZINC000004173665 568922083 /nfs/dbraw/zinc/92/20/83/568922083.db2.gz BDNOHHVTDJYBSW-ZDUSSCGKSA-N -1 3 408.174 2.637 50 0 HFAAHM Cc1ccc(CNC(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1F ZINC000012910132 569021516 /nfs/dbraw/zinc/02/15/16/569021516.db2.gz SKEUDXFKJQNKPF-UHFFFAOYSA-N -1 3 411.524 2.848 50 0 HFAAHM Cc1ccnc2nc(C(=O)[N-]c3nc4c(s3)CN(Cc3ccccc3)CC4)nn21 ZINC000016003260 569025451 /nfs/dbraw/zinc/02/54/51/569025451.db2.gz CMGHYCFKQJEDPG-UHFFFAOYSA-N -1 3 405.487 2.700 50 0 HFAAHM CCOC(=O)c1c([N-]C(=O)COC(=O)c2c(C)nsc2NC)oc(C)c1C(C)=O ZINC000016554153 569058712 /nfs/dbraw/zinc/05/87/12/569058712.db2.gz HWBCIBDLKQTHOF-UHFFFAOYSA-N -1 3 423.447 2.569 50 0 HFAAHM CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCc1cccs1 ZINC000006560524 569065818 /nfs/dbraw/zinc/06/58/18/569065818.db2.gz CXKFLRKKPCBNTQ-CQSZACIVSA-N -1 3 402.538 2.604 50 0 HFAAHM COc1ccc(CNC(=O)COc2cc([O-])c3c(c2)OC(C)(C)CC3=O)c(OC)c1 ZINC000006624158 569075472 /nfs/dbraw/zinc/07/54/72/569075472.db2.gz OZKNFEFLIVJPPF-UHFFFAOYSA-N -1 3 415.442 2.848 50 0 biogenic HFAAHM Cc1cn(C)c(CC(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)c1C(=O)[O-] ZINC000064980607 569140868 /nfs/dbraw/zinc/14/08/68/569140868.db2.gz FXAKMVJHDVHIKH-UHFFFAOYSA-N -1 3 401.482 2.742 50 0 HFAAHM CC(C)C[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1nnc2ccccn21 ZINC000036354479 569148069 /nfs/dbraw/zinc/14/80/69/569148069.db2.gz IRKWGZGILPUHGN-ZDUSSCGKSA-N -1 3 402.505 2.800 50 0 HFAAHM COc1ccc2c(c1)[n-]cc(C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)c2=O ZINC000524734674 569213662 /nfs/dbraw/zinc/21/36/62/569213662.db2.gz BEJMQMZANVJZEJ-UHFFFAOYSA-N -1 3 401.463 2.666 50 0 HFAAHM CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1n[n-]c(-c2cccs2)n1 ZINC000007061771 569216973 /nfs/dbraw/zinc/21/69/73/569216973.db2.gz VMDZIJGKGXKORB-UHFFFAOYSA-N -1 3 405.480 2.862 50 0 HFAAHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)NC[C@H]1CCCO1 ZINC000002876526 569278289 /nfs/dbraw/zinc/27/82/89/569278289.db2.gz CKTOWGWYFSZESY-QGZVFWFLSA-N -1 3 424.906 2.815 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2C)c(C)c1 ZINC000002877332 569278398 /nfs/dbraw/zinc/27/83/98/569278398.db2.gz KWJZEUOTVPCFKZ-UHFFFAOYSA-N -1 3 401.532 2.800 50 0 HFAAHM Cc1c([O-])ccc2c(COC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cc(=O)oc12 ZINC000007806679 569311886 /nfs/dbraw/zinc/31/18/86/569311886.db2.gz MMMQYLCHIJBKBV-LBPRGKRZSA-N -1 3 407.378 2.535 50 0 HFAAHM COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1oc2ccccc2c(=O)c1[O-] ZINC000253409444 569366367 /nfs/dbraw/zinc/36/63/67/569366367.db2.gz LVTCBDJKHPDSSL-AWEZNQCLSA-N -1 3 412.394 2.973 50 0 biogenic HFAAHM O=C(NN1CC(=O)[N-]C1=O)c1ccc(Oc2ccc(Br)cc2)c(F)c1 ZINC000055133298 569390255 /nfs/dbraw/zinc/39/02/55/569390255.db2.gz PEBSKTOUBPNGNJ-UHFFFAOYSA-N -1 3 408.183 2.577 50 0 HFAAHM O=C(CCNC(=O)c1ccc2n[n-]nc2c1)Nc1ncc(Cc2cccc(F)c2)s1 ZINC000079098712 569427405 /nfs/dbraw/zinc/42/74/05/569427405.db2.gz WWGZRCTWYBHENJ-UHFFFAOYSA-N -1 3 424.461 2.903 50 0 HFAAHM C[C@]1(c2cccc(NC(=O)COc3ccc(Br)cc3)c2)NC(=O)[N-]C1=O ZINC000040110904 571168996 /nfs/dbraw/zinc/16/89/96/571168996.db2.gz SXVXHKLZEKWJMN-GOSISDBHSA-N -1 3 418.247 2.521 50 0 HFAAHM Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1cccc([C@]2(C)NC(=O)[N-]C2=O)c1 ZINC000040117831 571174816 /nfs/dbraw/zinc/17/48/16/571174816.db2.gz BUJXDLXKDGEKOX-QHCPKHFHSA-N -1 3 417.469 2.725 50 0 HFAAHM CN1OC[C@H](S(=O)(=O)[N-]C[C@H]2CCCO2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000245330002 571225535 /nfs/dbraw/zinc/22/55/35/571225535.db2.gz WMVPPUYIGHGOGE-HKBOAZHASA-N -1 3 418.515 2.864 50 0 HFAAHM Cc1nc(-c2ccncc2)[n-]c(=O)c1CCC(=O)NC[C@@H]1CCN(c2ccccc2)C1 ZINC000069949072 571250808 /nfs/dbraw/zinc/25/08/08/571250808.db2.gz BKZWHWGTFAYVHW-SFHVURJKSA-N -1 3 417.513 2.716 50 0 HFAAHM CCOC(=O)[C@H]1CCCN(C(=O)CCc2c(C)c3ccc([O-])c(C)c3oc2=O)C1 ZINC000009486490 571262372 /nfs/dbraw/zinc/26/23/72/571262372.db2.gz LUERCRURCHWIEZ-HNNXBMFYSA-N -1 3 401.459 2.850 50 0 HFAAHM O=c1ccc(-c2ccc(Cl)cc2)nn1CC[N-]S(=O)(=O)c1ccccc1F ZINC000009844667 571288057 /nfs/dbraw/zinc/28/80/57/571288057.db2.gz JYFNJSSOYRTSRG-UHFFFAOYSA-N -1 3 407.854 2.681 50 0 HFAAHM CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)Nc3ccc4c(c3)OCO4)cc(C3CC3)nc21 ZINC000032031698 519483857 /nfs/dbraw/zinc/48/38/57/519483857.db2.gz FHDUDPOQBWSFAI-UHFFFAOYSA-N -1 3 422.441 2.599 50 0 HFAAHM COc1cc(F)c(S(=O)(=O)[N-]C[C@H](c2cccc(F)c2)N(C)C)cc1OC ZINC000045797599 522581503 /nfs/dbraw/zinc/58/15/03/522581503.db2.gz WCHLLWIFQISXCG-OAHLLOKOSA-N -1 3 400.447 2.563 50 0 HFAAHM COc1cc(F)c(S(=O)(=O)[N-]C[C@H](c2ccccc2)N2CCCC2)cc1OC ZINC000045797625 522582226 /nfs/dbraw/zinc/58/22/26/522582226.db2.gz KBRNCLUTVZMFFE-QGZVFWFLSA-N -1 3 408.495 2.958 50 0 HFAAHM COc1ccccc1CNC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000032720145 524472334 /nfs/dbraw/zinc/47/23/34/524472334.db2.gz GRBWTMNRIKXNAX-GFCCVEGCSA-N -1 3 416.421 2.697 50 0 HFAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(-n3nc(C)cc3NC(C)=O)cc2)cc1 ZINC000032833607 525081899 /nfs/dbraw/zinc/08/18/99/525081899.db2.gz SIZFTICKHJJIOM-UHFFFAOYSA-N -1 3 400.460 2.949 50 0 HFAAHM COc1ccc(NC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccccc2)cc1 ZINC000000630525 557026267 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Cc1ccnc2nc(C(=O)[N-]c3nc(-c4ccc5c(c4)CCC(=O)N5)cs3)nn21 ZINC000012900144 569020588 /nfs/dbraw/zinc/02/05/88/569020588.db2.gz UVKYXPGTYBWIQZ-UHFFFAOYSA-N -1 3 405.443 2.693 50 0 HFAAHM O=C(Nc1ccccc1[O-])C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000012906620 569021337 /nfs/dbraw/zinc/02/13/37/569021337.db2.gz DJOOFHQSAFHTBD-UHFFFAOYSA-N -1 3 400.500 2.920 50 0 HFAAHM COc1ccc(CNC(=O)[C@H](C)N2CCC(C(=O)Nc3ccccc3[O-])CC2)cc1 ZINC000012910515 569021473 /nfs/dbraw/zinc/02/14/73/569021473.db2.gz QSXSRYIHRJDMBC-INIZCTEOSA-N -1 3 411.502 2.756 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2cc(NC(=O)C3=NNC(=O)CC3)ccc2C)c(C)c1 ZINC000006213893 569033204 /nfs/dbraw/zinc/03/32/04/569033204.db2.gz GPTRGINIDOOFMF-UHFFFAOYSA-N -1 3 414.487 2.617 50 0 HFAAHM Cc1ccc(C=CS(=O)(=O)[N-]CC(=O)OCC(=O)c2cccc(Cl)c2)cc1 ZINC000035681679 569048936 /nfs/dbraw/zinc/04/89/36/569048936.db2.gz CYTZONHMAZBPKQ-KTKRTIGZSA-N -1 3 407.875 2.965 50 0 HFAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCOc1cccc2c1OC(C)(C)C2 ZINC000026882428 569059779 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HFAAHM O=C1CC(N(O)c2ccccc2)=C([O-])N1c1ccccc1I ZINC000002261439 569325345 /nfs/dbraw/zinc/32/53/45/569325345.db2.gz ROFCNRMMPQQLCV-AWEZNQCLSA-N -1 3 408.195 2.819 50 0 HFAAHM COCCN1CCC[C@@H]1C[N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000078714369 569419781 /nfs/dbraw/zinc/41/97/81/569419781.db2.gz RKVYNHXLXXGJEN-GFCCVEGCSA-N -1 3 400.850 2.748 50 0 HFAAHM Cc1csc(C2([N-]S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CCCC2)n1 ZINC000079035668 569425041 /nfs/dbraw/zinc/42/50/41/569425041.db2.gz DVSADSQKMZCFOF-UHFFFAOYSA-N -1 3 400.547 2.603 50 0 HFAAHM O=C(N[C@]1(C(F)(F)F)[N-]C(=O)N(Cc2cccnc2)C1=O)c1ccccc1Cl ZINC000008673014 571100681 /nfs/dbraw/zinc/10/06/81/571100681.db2.gz XFUCJICKAALERA-INIZCTEOSA-N -1 3 412.755 2.680 50 0 HFAAHM CSc1nc(C)c(CCC(=O)NC[C@@H](c2ccccc2)N2CCCC2)c(=O)[n-]1 ZINC000040040219 571142623 /nfs/dbraw/zinc/14/26/23/571142623.db2.gz WZLNHCSMJAPRJT-SFHVURJKSA-N -1 3 400.548 2.686 50 0 HFAAHM CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1 ZINC000008961568 571190049 /nfs/dbraw/zinc/19/00/49/571190049.db2.gz GWYOXAJMLHYXKY-UHFFFAOYSA-N -1 3 417.487 2.609 50 0 HFAAHM CCN(CC)C(=O)N1CCC[C@H](C(=O)Nc2n[n-]c(-c3ccccc3OC)n2)C1 ZINC000040154206 571201481 /nfs/dbraw/zinc/20/14/81/571201481.db2.gz RCCQPSPEXKYLBE-AWEZNQCLSA-N -1 3 400.483 2.593 50 0 HFAAHM CCCC(=O)NCC(=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000040155375 571202640 /nfs/dbraw/zinc/20/26/40/571202640.db2.gz RCOADUQGLNTGKO-UHFFFAOYSA-N -1 3 409.895 2.996 50 0 HFAAHM O=C(c1ccco1)N1CCC(c2nc3c(nnn3Cc3ccccc3F)c(=O)[n-]2)CC1 ZINC000009202208 571236312 /nfs/dbraw/zinc/23/63/12/571236312.db2.gz MAWFKQVANFEHKB-UHFFFAOYSA-N -1 3 422.420 2.727 50 0 HFAAHM COc1ccc(-n2c3nc(NC(=O)Nc4ccccc4)sc3c(=O)[n-]c2=O)cc1 ZINC000009304145 571246386 /nfs/dbraw/zinc/24/63/86/571246386.db2.gz OGKYXZWCKZSEGB-UHFFFAOYSA-N -1 3 409.427 2.788 50 0 HFAAHM Cc1ccccc1CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(F)cc1 ZINC000009382054 571253976 /nfs/dbraw/zinc/25/39/76/571253976.db2.gz KUEJAHNKHVFQDY-UHFFFAOYSA-N -1 3 423.473 2.975 50 0 HFAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N1CCC[C@@H]1c1nc2ccccc2s1 ZINC000009741476 571283516 /nfs/dbraw/zinc/28/35/16/571283516.db2.gz BVBQOZDANNMLFH-MRXNPFEDSA-N -1 3 406.467 2.663 50 0 HFAAHM Cc1nc(-c2ccc(CCNC(=O)CCc3n[n-]c(=S)[nH]c3=O)cc2)cs1 ZINC000010208612 571296599 /nfs/dbraw/zinc/29/65/99/571296599.db2.gz PLIPRCMGDAQAFF-UHFFFAOYSA-N -1 3 401.517 2.551 50 0 HFAAHM COc1cc(OC)n2nc(S(=O)(=O)[N-]c3c(Cl)ccc(C)c3Cl)nc2n1 ZINC000002382739 291223518 /nfs/dbraw/zinc/22/35/18/291223518.db2.gz VGHPMIFEKOFHHQ-UHFFFAOYSA-N -1 3 418.262 2.558 50 0 endogenous,in-man HFAAHM O=S(=O)([N-]c1cc(F)ccc1F)c1ccc(N2CCCCS2(=O)=O)cc1 ZINC000005135994 132302116 /nfs/dbraw/zinc/30/21/16/132302116.db2.gz WDIWWTDIKJGRPI-UHFFFAOYSA-N -1 3 402.444 2.696 50 0 HFAAHM COc1cc(C(=O)N2NC3=C(CCCC3)[C@@]2([O-])C(F)(F)F)cc(OC)c1OC ZINC000032117702 522097075 /nfs/dbraw/zinc/09/70/75/522097075.db2.gz ZAGYMEMGJYEJHW-APPDUMDISA-N -1 3 402.369 2.965 50 0 biogenic,in-vitro HFAAHM COC(=O)c1sc(Cl)cc1S(=O)(=O)[N-]CCOc1ccccc1OC ZINC000044920636 522419233 /nfs/dbraw/zinc/41/92/33/522419233.db2.gz WXOCEOXMNJWGOY-UHFFFAOYSA-N -1 3 405.881 2.554 50 0 HFAAHM COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1OC ZINC000238881577 525267295 /nfs/dbraw/zinc/26/72/95/525267295.db2.gz AVZHFFQLDMDZCV-JTDSTZFVSA-N -1 3 424.375 2.808 50 0 HFAAHM C[C@H]1CCCCN1C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1 ZINC000041781345 526244527 /nfs/dbraw/zinc/24/45/27/526244527.db2.gz ZPVDYPMDEFMOOZ-DZGCQCFKSA-N -1 3 400.928 2.812 50 0 HFAAHM O=C(Nc1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1)c1ccc2c(c1)CCO2 ZINC000032420370 527256540 /nfs/dbraw/zinc/25/65/40/527256540.db2.gz ZPEJLUFIJIJWCJ-UHFFFAOYSA-N -1 3 400.378 2.714 50 0 HFAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(S(C)(=O)=O)CCC3)cc1 ZINC000005136859 535401537 /nfs/dbraw/zinc/40/15/37/535401537.db2.gz DKAUACQFOSORGL-UHFFFAOYSA-N -1 3 410.517 2.598 50 0 HFAAHM COc1ccc(OC[C@H](O)C[N-]S(=O)(=O)c2ccc(-c3ccccn3)s2)cc1 ZINC000001032928 557148133 /nfs/dbraw/zinc/14/81/33/557148133.db2.gz WZNJEKBSJALXQK-CQSZACIVSA-N -1 3 420.512 2.537 50 0 HFAAHM CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OCC)cc2)cc1 ZINC000004548582 557565915 /nfs/dbraw/zinc/56/59/15/557565915.db2.gz RSBIIMGVXWBXON-BUHFOSPRSA-N -1 3 418.471 2.944 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2C)cc1C ZINC000004809463 557600038 /nfs/dbraw/zinc/60/00/38/557600038.db2.gz OERGSYKBKPDPPB-UHFFFAOYSA-N -1 3 401.532 2.800 50 0 HFAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C)cc1C(=O)N1CCOCC1 ZINC000007360467 557739698 /nfs/dbraw/zinc/73/96/98/557739698.db2.gz NNEXPBSGEHMYGJ-UHFFFAOYSA-N -1 3 404.488 2.585 50 0 HFAAHM CCOc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)ccc1O ZINC000011859110 558289627 /nfs/dbraw/zinc/28/96/27/558289627.db2.gz ZSDOFPOOXFKXDY-TXPKVOOTSA-N -1 3 424.375 2.895 50 0 HFAAHM CN(C)C(=O)CN1CCN([C@H](C(=O)[O-])c2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000020735979 558407939 /nfs/dbraw/zinc/40/79/39/558407939.db2.gz PKPPCZGREOUHRG-QHCPKHFHSA-N -1 3 420.513 2.666 50 0 HFAAHM O=C(Nc1cccc2ccccc21)C1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21 ZINC000020745730 558410549 /nfs/dbraw/zinc/41/05/49/558410549.db2.gz UNFQYXXLAOHUSL-INIZCTEOSA-N -1 3 417.469 2.978 50 0 HFAAHM COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(Br)cc3)n2)cc1 ZINC000012653849 558444291 /nfs/dbraw/zinc/44/42/91/558444291.db2.gz ZEDHIEZHUFSLGL-UHFFFAOYSA-N -1 3 424.276 2.986 50 0 HFAAHM Cc1ccc(C([O-])=C2[C@H](c3ccc4c(c3)OCO4)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013427347 558532557 /nfs/dbraw/zinc/53/25/57/558532557.db2.gz HRMXAWGZWPUXLM-BXWFABGCSA-N -1 3 422.359 2.828 50 0 HFAAHM CCOc1ccc(S(=O)(=O)[N-]c2cc(S(C)(=O)=O)ccc2F)cc1OCC ZINC000023075500 558533218 /nfs/dbraw/zinc/53/32/18/558533218.db2.gz UBVQVDCDUVFCTA-UHFFFAOYSA-N -1 3 417.480 2.827 50 0 HFAAHM COC(=O)C1=C(C(=O)OC)[C@@H](c2cc(Cl)ccc2[O-])c2sc(=O)[nH]c2S1 ZINC000009185121 558653359 /nfs/dbraw/zinc/65/33/59/558653359.db2.gz MTISMAGUQKTMPF-SECBINFHSA-N -1 3 413.860 2.633 50 0 HFAAHM COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(C)cc2)ccc1O ZINC000027015667 558668074 /nfs/dbraw/zinc/66/80/74/558668074.db2.gz HAOXMWGSLQOXDJ-BXWFABGCSA-N -1 3 424.375 2.813 50 0 HFAAHM CCOC(=O)C[C@H](c1ccc(Br)s1)c1oc(CO)cc(=O)c1[O-] ZINC000071287398 558766811 /nfs/dbraw/zinc/76/68/11/558766811.db2.gz BGGZFJHSMAZWBA-SECBINFHSA-N -1 3 403.250 2.747 50 0 HFAAHM COc1ccc(-n2nnc(C(=O)[N-]c3nc(CC(C)=O)ns3)c2C(C)C)cc1 ZINC000016624559 558796968 /nfs/dbraw/zinc/79/69/68/558796968.db2.gz RQADWOLOOQGPDR-UHFFFAOYSA-N -1 3 400.464 2.635 50 0 HFAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)CC)[C@@H](c2ccccc2)C1 ZINC000072314470 558846435 /nfs/dbraw/zinc/84/64/35/558846435.db2.gz UJGYZNMGUMFVAF-LJQANCHMSA-N -1 3 421.544 2.949 50 0 HFAAHM Cc1ccc(-c2ccc(=O)n(CCC[N-]S(=O)(=O)c3ccc(F)cc3F)n2)cc1 ZINC000013798887 558881612 /nfs/dbraw/zinc/88/16/12/558881612.db2.gz VFDNTJXFZGICGH-UHFFFAOYSA-N -1 3 419.453 2.866 50 0 HFAAHM COc1cc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC[C@H](O)C3)c2)c(C)c1 ZINC000058224920 558913387 /nfs/dbraw/zinc/91/33/87/558913387.db2.gz FJFUHVPLTQIKJF-SFHVURJKSA-N -1 3 418.515 2.710 50 0 HFAAHM O=C([N-]O[C@@H]1CCCCO1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000058414282 558925260 /nfs/dbraw/zinc/92/52/60/558925260.db2.gz PVGRNTXILGIUCO-MRXNPFEDSA-N -1 3 411.296 2.876 50 0 HFAAHM Cc1c2cc(CNC(=O)Cc3c[nH]c(=O)[n-]c3=O)ccc2[nH]c1-c1ccccc1F ZINC000077353841 559002185 /nfs/dbraw/zinc/00/21/85/559002185.db2.gz CGGNSEJCJBYZIV-UHFFFAOYSA-N -1 3 406.417 2.518 50 0 HFAAHM Cc1ccc2[nH]c(CN3CC[C@H](N4CCOCC4)[C@H](CCC(=O)[O-])C3)nc2c1C ZINC000095388638 559080919 /nfs/dbraw/zinc/08/09/19/559080919.db2.gz GORKUPUSZZNLME-MJGOQNOKSA-N -1 3 400.523 2.567 50 0 HFAAHM Cc1ccc2nc(CN3CC[C@H](N4CCOCC4)[C@H](CCC(=O)[O-])C3)[nH]c2c1C ZINC000095388638 559080920 /nfs/dbraw/zinc/08/09/20/559080920.db2.gz GORKUPUSZZNLME-MJGOQNOKSA-N -1 3 400.523 2.567 50 0 HFAAHM COC(=O)c1[n-]n(-c2ccccc2Cl)c2c(O)n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000103129987 559154666 /nfs/dbraw/zinc/15/46/66/559154666.db2.gz BNFAIQBZXQFKSK-GDBMZVCRSA-N -1 3 418.236 2.901 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(Cl)ccc1N(CCC(C)C)C2=O ZINC000011692643 559186708 /nfs/dbraw/zinc/18/67/08/559186708.db2.gz CLENGVQRYXBZNB-SFHVURJKSA-N -1 3 408.911 2.888 50 0 HFAAHM CCOC(=O)C(=C([O-])CN1C(=O)NC2(CCC(C)CC2)C1=O)c1nc(C)cs1 ZINC000100718884 559259791 /nfs/dbraw/zinc/25/97/91/559259791.db2.gz HKPDIGHYDLRPQV-BUHFOSPRSA-N -1 3 407.492 2.784 50 0 HFAAHM Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)[N-]c1ccccc1C(C)C ZINC000011858110 559262725 /nfs/dbraw/zinc/26/27/25/559262725.db2.gz CIKARKFLRMGXLJ-UHFFFAOYSA-N -1 3 422.528 2.986 50 0 HFAAHM O=C(COC(=O)c1ccc([O-])cc1O)Nc1c(F)cc(F)cc1Br ZINC000011872100 559264657 /nfs/dbraw/zinc/26/46/57/559264657.db2.gz PTXHGDZYDDKLRE-UHFFFAOYSA-N -1 3 402.147 2.934 50 0 HFAAHM CCC1=NC(C(F)(F)F)(C(F)(F)F)c2c(=O)[n-]c(=O)n(Cc3ccco3)c2N1 ZINC000005175764 559288656 /nfs/dbraw/zinc/28/86/56/559288656.db2.gz NJBRSZMOFRYILY-UHFFFAOYSA-N -1 3 410.274 2.732 50 0 HFAAHM CC[C@@H](CO)[N-]S(=O)(=O)c1cc(C)c(Br)cc1Br ZINC000054363420 560555684 /nfs/dbraw/zinc/55/56/84/560555684.db2.gz XBHDZHLKUTZHMK-QMMMGPOBSA-N -1 3 401.120 2.569 50 0 HFAAHM COc1cccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)c1 ZINC000005452168 560589372 /nfs/dbraw/zinc/58/93/72/560589372.db2.gz VVPRMWMJVLAMRK-VKJFTORMSA-N -1 3 412.339 2.938 50 0 HFAAHM CCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2Cl)NC(=O)[N-][C@]1(O)C(F)(F)F ZINC000005523952 560604679 /nfs/dbraw/zinc/60/46/79/560604679.db2.gz QJTVACGNILWSHC-OPQQBVKSSA-N -1 3 401.168 2.778 50 0 HFAAHM COc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C)cc1C(=O)N1CCOCC1 ZINC000016527287 560636210 /nfs/dbraw/zinc/63/62/10/560636210.db2.gz GMFRNQBKTXMDPS-UHFFFAOYSA-N -1 3 404.488 2.585 50 0 HFAAHM Cc1ccc(O[C@@H](C)C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000011449927 560772091 /nfs/dbraw/zinc/77/20/91/560772091.db2.gz OTTLEODRICRVBO-HNNXBMFYSA-N -1 3 408.545 2.793 50 0 HFAAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc(Cl)c(F)c4)C(=O)[C@H]23)c(OC)c1 ZINC000101214931 560790073 /nfs/dbraw/zinc/79/00/73/560790073.db2.gz YETXCUBKAZIXHB-WBVHZDCISA-N -1 3 404.781 2.789 50 0 HFAAHM COc1ccccc1N1C(=O)[C@H]2C(c3ccc(Br)cc3)=NOC2=C1[O-] ZINC000101344143 560793125 /nfs/dbraw/zinc/79/31/25/560793125.db2.gz KYZPXRYVJLYDBS-HOCLYGCPSA-N -1 3 401.216 2.750 50 0 HFAAHM Cc1ccc(N2C(=O)C[C@@H](N3CCC(C(=O)Nc4ccccc4[O-])CC3)C2=O)c(C)c1 ZINC000101490855 560795902 /nfs/dbraw/zinc/79/59/02/560795902.db2.gz XZNLTPNQKJLAKU-HXUWFJFHSA-N -1 3 421.497 2.992 50 0 HFAAHM COCCC[N-]S(=O)(=O)[C@H]1CON(C)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000105049296 560860676 /nfs/dbraw/zinc/86/06/76/560860676.db2.gz SNPHLNZKUDOSEH-LEWJYISDSA-N -1 3 420.531 2.508 50 0 HFAAHM COC(=O)c1cc(C[N-]S(=O)(=O)c2cc(Br)ccc2C)oc1C ZINC000046811404 560878279 /nfs/dbraw/zinc/87/82/79/560878279.db2.gz KYVMDTLLANQYAK-UHFFFAOYSA-N -1 3 402.266 2.924 50 0 HFAAHM CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000046073891 568426664 /nfs/dbraw/zinc/42/66/64/568426664.db2.gz REDQYKLLTIRQSP-JTQLQIEISA-N -1 3 423.292 2.709 50 0 HFAAHM O=C(Nc1ncccc1[O-])c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 ZINC000022263311 568477309 /nfs/dbraw/zinc/47/73/09/568477309.db2.gz UTGGIYWADWFAPW-UHFFFAOYSA-N -1 3 409.467 2.787 50 0 HFAAHM Cc1cc(S(=O)(=O)[N-]Cc2cc(-c3cnccn3)nn2C)c(Cl)cc1Cl ZINC000390827510 568591432 /nfs/dbraw/zinc/59/14/32/568591432.db2.gz YXZGGBYCAQUEPR-UHFFFAOYSA-N -1 3 412.302 2.971 50 0 HFAAHM CS(=O)(=O)[N-]c1c[nH]nc1[C@@H]1CCCN(Cc2c[nH]nc2-c2ccccc2)C1 ZINC000096000082 568680876 /nfs/dbraw/zinc/68/08/76/568680876.db2.gz XREJUWSEYXXXLM-OAHLLOKOSA-N -1 3 400.508 2.551 50 0 HFAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)cc2O1 ZINC000096125630 568701295 /nfs/dbraw/zinc/70/12/95/568701295.db2.gz DQZZSBADVBDGNP-RCDICMHDSA-N -1 3 403.475 2.668 50 0 biogenic HFAAHM Cn1c(CCNC(=O)COc2cc([O-])c3c(c2)OC(C)(C)CC3=O)nc2ccccc21 ZINC000096222298 568705438 /nfs/dbraw/zinc/70/54/38/568705438.db2.gz LQTSYRUWNBZHLN-UHFFFAOYSA-N -1 3 423.469 2.760 50 0 biogenic HFAAHM CCOc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)ccc1O ZINC000238950817 568727579 /nfs/dbraw/zinc/72/75/79/568727579.db2.gz ZSDOFPOOXFKXDY-JTDSTZFVSA-N -1 3 424.375 2.895 50 0 HFAAHM O=C1[C@@H]([N-]S(=O)(=O)c2ccc(Br)s2)CCN1c1ccc(F)cc1 ZINC000096396254 568744694 /nfs/dbraw/zinc/74/46/94/568744694.db2.gz WBWYTVXKJJJWHL-NSHDSACASA-N -1 3 419.297 2.734 50 0 HFAAHM CCOC(=O)c1[n-]c(COC(=O)[C@@H]2COc3ccccc3O2)c(C(=O)OCC)c1C ZINC000002663223 568799659 /nfs/dbraw/zinc/79/96/59/568799659.db2.gz NKEVZRDFMXBRDX-INIZCTEOSA-N -1 3 417.414 2.560 50 0 HFAAHM CCOC(=O)c1[n-]c(COC(=O)[C@H]2COc3ccccc3O2)c(C(=O)OCC)c1C ZINC000002663222 568799683 /nfs/dbraw/zinc/79/96/83/568799683.db2.gz NKEVZRDFMXBRDX-MRXNPFEDSA-N -1 3 417.414 2.560 50 0 HFAAHM CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-]C[C@@H]3CCCO3)c2)cc1 ZINC000003023419 568840704 /nfs/dbraw/zinc/84/07/04/568840704.db2.gz DTTQOJSGKZCACS-KRWDZBQOSA-N -1 3 422.478 2.934 50 0 HFAAHM Cn1ccnc1[C@@H]([N-]S(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccccc1F ZINC000012547941 568851104 /nfs/dbraw/zinc/85/11/04/568851104.db2.gz RYWQPNAQLGJBRZ-IBGZPJMESA-N -1 3 417.462 2.788 50 0 HFAAHM CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1ccc(Cl)cc1[O-] ZINC000003354309 568886312 /nfs/dbraw/zinc/88/63/12/568886312.db2.gz ZQHMMTYDXJCVSY-UHFFFAOYSA-N -1 3 404.850 2.862 50 0 HFAAHM COc1ccc(-n2c(=O)c([C@H]3NCCc4c5ccccc5[nH]c43)c([O-])[nH]c2=S)cc1 ZINC000001318095 568914082 /nfs/dbraw/zinc/91/40/82/568914082.db2.gz JOSHOVLDVKDOCJ-LJQANCHMSA-N -1 3 420.494 2.952 50 0 biogenic HFAAHM O=C(NC1CCCC1)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000003957700 568930161 /nfs/dbraw/zinc/93/01/61/568930161.db2.gz VBSHFCSMXKLJAB-QGZVFWFLSA-N -1 3 416.528 2.770 50 0 HFAAHM CC[C@@H](C)NC(=O)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000004118770 568944558 /nfs/dbraw/zinc/94/45/58/568944558.db2.gz OMGFROOVPALWER-WBMJQRKESA-N -1 3 404.517 2.626 50 0 HFAAHM Cc1cccc(C)c1N1C(=O)C[C@@H](N2CCC(C(=O)Nc3ccccc3[O-])CC2)C1=O ZINC000012763873 568947109 /nfs/dbraw/zinc/94/71/09/568947109.db2.gz IZPRYUVHNFQSTD-LJQANCHMSA-N -1 3 421.497 2.992 50 0 HFAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000012764522 568947585 /nfs/dbraw/zinc/94/75/85/568947585.db2.gz UNLVMGZPFOHCGG-NSHDSACASA-N -1 3 404.385 2.828 50 0 HFAAHM O=C([N-]c1c2ccccc2oc1C(=O)N1CCOCC1)c1cnn(-c2ccccc2)n1 ZINC000012775783 568954415 /nfs/dbraw/zinc/95/44/15/568954415.db2.gz BHCOWIQXAIQMOC-UHFFFAOYSA-N -1 3 417.425 2.738 50 0 HFAAHM CCOC(=O)c1sc([N-]C(=O)c2nc3nccc(C)n3n2)nc1-c1ccccc1 ZINC000012778591 568956195 /nfs/dbraw/zinc/95/61/95/568956195.db2.gz BQRURVQURPZABL-UHFFFAOYSA-N -1 3 408.443 2.985 50 0 HFAAHM Cc1cccc(NC(=O)[C@@H](C)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1 ZINC000012979723 569042720 /nfs/dbraw/zinc/04/27/20/569042720.db2.gz JFSJYTPDCFITLX-OAHLLOKOSA-N -1 3 407.561 2.826 50 0 HFAAHM CCn1nnc2cc(-c3noc([C@@H](C)[N-]S(=O)(=O)c4ccc(C)cc4)n3)ccc21 ZINC000035511132 569043027 /nfs/dbraw/zinc/04/30/27/569043027.db2.gz LAQIQSJKYVKNGJ-CYBMUJFWSA-N -1 3 412.475 2.849 50 0 HFAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000064461900 569063090 /nfs/dbraw/zinc/06/30/90/569063090.db2.gz LXGWCTZMWPNEEZ-UHFFFAOYSA-N -1 3 423.922 2.981 50 0 HFAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])CC1 ZINC000064580594 569068594 /nfs/dbraw/zinc/06/85/94/569068594.db2.gz NYOATDHWMXEIJS-UHFFFAOYSA-N -1 3 421.494 2.775 50 0 HFAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc2C(=O)[O-])CC1 ZINC000064580583 569068599 /nfs/dbraw/zinc/06/85/99/569068599.db2.gz UFWAUMXRUVTZDH-UHFFFAOYSA-N -1 3 417.531 2.944 50 0 HFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N[C@@H](C)c1ccccc1 ZINC000006772525 569117738 /nfs/dbraw/zinc/11/77/38/569117738.db2.gz JZOKEGSNZSULIX-SUMWQHHRSA-N -1 3 418.544 2.872 50 0 HFAAHM CCS(=O)(=O)N1CCC[C@H]1c1nnc(C(=O)[N-]c2ccc(F)cc2F)s1 ZINC000064941497 569127377 /nfs/dbraw/zinc/12/73/77/569127377.db2.gz GLJBTWFZGIZOQD-LBPRGKRZSA-N -1 3 402.448 2.555 50 0 HFAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCc1nnc(Cc2ccc(F)cc2)[nH]1 ZINC000064969711 569138624 /nfs/dbraw/zinc/13/86/24/569138624.db2.gz ZZLFJRWWBYXSRP-UHFFFAOYSA-N -1 3 424.885 2.718 50 0 HFAAHM O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)[N-]C2CCCCCC2)s1 ZINC000006942111 569186820 /nfs/dbraw/zinc/18/68/20/569186820.db2.gz ARLJIWPNRIGFLX-UHFFFAOYSA-N -1 3 419.528 2.940 50 0 HFAAHM COc1ccc(-c2nc3c(c(=O)[n-]2)CCN(C(=O)COc2ccccc2C)C3)cc1 ZINC000065260312 569209638 /nfs/dbraw/zinc/20/96/38/569209638.db2.gz WEKMAKCJILPARM-UHFFFAOYSA-N -1 3 405.454 2.718 50 0 HFAAHM COc1cc([C@@H](CC(=O)NCc2cccnc2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524731275 569212330 /nfs/dbraw/zinc/21/23/30/569212330.db2.gz QYXCWTZCUKHUFY-MRXNPFEDSA-N -1 3 410.426 2.601 50 0 biogenic HFAAHM Cc1oc(C[N-]S(=O)(=O)c2ccc(CC(C)C)cc2)nc1C(=O)N1CCCC1 ZINC000065293702 569218365 /nfs/dbraw/zinc/21/83/65/569218365.db2.gz UYURIBLSHMNTLT-UHFFFAOYSA-N -1 3 405.520 2.896 50 0 HFAAHM C[C@@H]1CCCCN1CCNC(=O)Nc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000170609612 569245039 /nfs/dbraw/zinc/24/50/39/569245039.db2.gz RMPHLIVZZCECSY-GFCCVEGCSA-N -1 3 408.446 2.944 50 0 HFAAHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1 ZINC000006210208 569279588 /nfs/dbraw/zinc/27/95/88/569279588.db2.gz YCSMPDAXQSKDJJ-UHFFFAOYSA-N -1 3 411.483 2.886 50 0 HFAAHM CCN1CCN(c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)N(C)CC3)CC1 ZINC000079054953 569425818 /nfs/dbraw/zinc/42/58/18/569425818.db2.gz DOGMQYCJZUGQHC-UHFFFAOYSA-N -1 3 400.548 2.622 50 0 HFAAHM CCCN1CCc2nc(SCC(=O)N3CCOc4ccc(C)cc43)[n-]c(=O)c2C1 ZINC000067291830 571068413 /nfs/dbraw/zinc/06/84/13/571068413.db2.gz XXYZBLUNIVLPLE-UHFFFAOYSA-N -1 3 414.531 2.776 50 0 HFAAHM COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1OC ZINC000008687052 571101693 /nfs/dbraw/zinc/10/16/93/571101693.db2.gz AVZHFFQLDMDZCV-GJYPPUQNSA-N -1 3 424.375 2.808 50 0 HFAAHM C[C@@H](Cn1ccnc1)NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000040088265 571158669 /nfs/dbraw/zinc/15/86/69/571158669.db2.gz ZFENRLGTFJGBMA-AWEZNQCLSA-N -1 3 402.451 2.642 50 0 HFAAHM Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nc3cccc([C@]4(C)NC(=O)[N-]C4=O)c3)c12 ZINC000040110997 571169191 /nfs/dbraw/zinc/16/91/91/571169191.db2.gz HYFXYSCRGKOLDU-QFIPXVFZSA-N -1 3 420.473 2.707 50 0 HFAAHM Cc1noc2nc(C3CC3)cc(C(=O)Nc3cccc([C@@]4(C)NC(=O)[N-]C4=O)c3)c12 ZINC000040110946 571169300 /nfs/dbraw/zinc/16/93/00/571169300.db2.gz ZDURQVRYQMXCNL-OAQYLSRUSA-N -1 3 405.414 2.716 50 0 HFAAHM C[C@]1(c2cccc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)c2)NC(=O)[N-]C1=O ZINC000040111247 571169436 /nfs/dbraw/zinc/16/94/36/571169436.db2.gz RLUNOOYRUMDGAU-PGRDOPGGSA-N -1 3 409.442 2.551 50 0 HFAAHM CCN1CCOc2ccc([N-]S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2C1=O ZINC000008961629 571190098 /nfs/dbraw/zinc/19/00/98/571190098.db2.gz VPBCIRWOMWCVAJ-UHFFFAOYSA-N -1 3 404.488 2.967 50 0 HFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC3CC3)c(Cl)c2)cc1 ZINC000009096294 571220985 /nfs/dbraw/zinc/22/09/85/571220985.db2.gz UVARHTBSUAJZGV-UHFFFAOYSA-N -1 3 410.879 2.807 50 0 HFAAHM O=C(c1ccc(OC(F)F)cc1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000009853518 571288507 /nfs/dbraw/zinc/28/85/07/571288507.db2.gz LWCYJERTPYPDJN-UHFFFAOYSA-N -1 3 416.471 2.933 50 0 HFAAHM O=C([O-])[C@@H](CC(=O)Nc1cccc(O)c1)CN1CCN(c2cccc(Cl)c2)CC1 ZINC000071281271 571290722 /nfs/dbraw/zinc/29/07/22/571290722.db2.gz AQERSDQYHPXXPD-HNNXBMFYSA-N -1 3 417.893 2.897 50 0 HFAAHM Cn1ccnc1[C@@H](NC(=O)c1ccc([N-]S(C)(=O)=O)cc1)c1ccc(Cl)cc1 ZINC000010393172 571301972 /nfs/dbraw/zinc/30/19/72/571301972.db2.gz ZISQEKIMUXILEF-KRWDZBQOSA-N -1 3 418.906 2.964 50 0 HFAAHM O=C([N-]c1nnc(S(=O)(=O)N2CCCc3ccccc32)s1)c1cccs1 ZINC000006817948 132317874 /nfs/dbraw/zinc/31/78/74/132317874.db2.gz QHUWMLCYUPFUFD-UHFFFAOYSA-N -1 3 406.514 2.993 50 0 HFAAHM CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)N[C@H](C)c3ccccn3)cc(C3CC3)nc21 ZINC000045008023 519482630 /nfs/dbraw/zinc/48/26/30/519482630.db2.gz KPPUSSJFKCNIFZ-CYBMUJFWSA-N -1 3 407.474 2.504 50 0 HFAAHM CCn1c(=O)[n-]c(=O)c2c(C(=O)N(C)Cc3cc(C)ccc3OC)cc(C3CC3)nc21 ZINC000032420901 523090111 /nfs/dbraw/zinc/09/01/11/523090111.db2.gz AOJZVZLWWSGNTP-UHFFFAOYSA-N -1 3 422.485 2.571 50 0 HFAAHM O=C(CN1CCN(Cc2ccccc2)CC1)N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC000032801926 526776190 /nfs/dbraw/zinc/77/61/90/526776190.db2.gz XBKFSKHHHJQPFO-UHFFFAOYSA-N -1 3 421.541 2.631 50 0 HFAAHM O=C([N-]c1cc(Cl)ccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)o1 ZINC000032815668 527111278 /nfs/dbraw/zinc/11/12/78/527111278.db2.gz SXRKJJIIQWBEPB-UHFFFAOYSA-N -1 3 405.259 2.860 50 0 HFAAHM COC(=O)c1cc([N-]S(=O)(=O)c2cccc(Cl)c2)ccc1N1CCOCC1 ZINC000004297054 536570292 /nfs/dbraw/zinc/57/02/92/536570292.db2.gz SYUNXYNXUBWURB-UHFFFAOYSA-N -1 3 410.879 2.764 50 0 HFAAHM Cc1cccc(CCN2CCC(C(=O)c3ccc([N-]S(C)(=O)=O)cc3)CC2)n1 ZINC000002022686 557299508 /nfs/dbraw/zinc/29/95/08/557299508.db2.gz SRUISGSHWFJION-UHFFFAOYSA-N -1 3 401.532 2.899 50 0 investigational HFAAHM CCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2Cl)NC(=O)[N-][C@]1(O)C(F)(F)F ZINC000004183826 557526100 /nfs/dbraw/zinc/52/61/00/557526100.db2.gz QHWQRSRLVPZOAH-GMOODISLSA-N -1 3 401.168 2.778 50 0 HFAAHM CSCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1 ZINC000002720226 557747088 /nfs/dbraw/zinc/74/70/88/557747088.db2.gz CZTOBNYPMVJKNW-UHFFFAOYSA-N -1 3 410.521 2.606 50 0 HFAAHM CCOC(=O)c1cnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[n-]c1=O ZINC000019944196 558314546 /nfs/dbraw/zinc/31/45/46/558314546.db2.gz JSNMPEFYADZSDC-UHFFFAOYSA-N -1 3 418.497 2.858 50 0 HFAAHM CC(=O)c1ccc(OC[C@H](O)CN2CCC(C(=O)Nc3ccccc3[O-])CC2)cc1 ZINC000012797667 558470058 /nfs/dbraw/zinc/47/00/58/558470058.db2.gz WBSLFQRVRZUJQN-LJQANCHMSA-N -1 3 412.486 2.685 50 0 HFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCc1ccccc1OC(F)F ZINC000022604296 558500405 /nfs/dbraw/zinc/50/04/05/558500405.db2.gz DDWQIXMPPKBVOS-OAHLLOKOSA-N -1 3 418.487 2.969 50 0 HFAAHM COC(=O)C1=C(C(=O)OC)[C@H](c2cc(Cl)ccc2[O-])c2sc(=O)[nH]c2S1 ZINC000009185122 558653466 /nfs/dbraw/zinc/65/34/66/558653466.db2.gz MTISMAGUQKTMPF-VIFPVBQESA-N -1 3 413.860 2.633 50 0 HFAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(C(N)=O)CC3)cc2)cc1C ZINC000072278434 558704702 /nfs/dbraw/zinc/70/47/02/558704702.db2.gz KSKDESXOHXDJBO-UHFFFAOYSA-N -1 3 403.504 2.506 50 0 HFAAHM O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cnc2c(c1)c(=O)[n-]c(=O)n2C1CC1 ZINC000029636247 558718060 /nfs/dbraw/zinc/71/80/60/558718060.db2.gz DMWBBXKXYSRNGL-UHFFFAOYSA-N -1 3 422.775 2.927 50 0 HFAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCOC)CC3)cc2)cc1 ZINC000033274626 558764296 /nfs/dbraw/zinc/76/42/96/558764296.db2.gz UEIXRLQHGFJTAE-UHFFFAOYSA-N -1 3 402.516 2.844 50 0 HFAAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2c(Br)c(C(F)(F)F)nn2C)N1 ZINC000017093430 558822020 /nfs/dbraw/zinc/82/20/20/558822020.db2.gz YKLZWMKNEJVDJW-VIFPVBQESA-N -1 3 423.111 2.674 50 0 HFAAHM Cc1ccccc1-c1nc2cc(=O)[n-]n2c(SCC(=O)NCCc2ccccc2)n1 ZINC000033039917 558869106 /nfs/dbraw/zinc/86/91/06/558869106.db2.gz XOTZTZYZENTVCL-UHFFFAOYSA-N -1 3 419.510 2.844 50 0 HFAAHM COc1ccc(NC(=O)N2CCC([N-]S(=O)(=O)c3ccccc3F)CC2)cc1 ZINC000033122654 558879363 /nfs/dbraw/zinc/87/93/63/558879363.db2.gz YQHJEWVSVDTWCU-UHFFFAOYSA-N -1 3 407.467 2.809 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1cc(F)ccc1N(Cc1ccccc1)C2=O ZINC000004686454 558895633 /nfs/dbraw/zinc/89/56/33/558895633.db2.gz WJBZMGSKVZYUCP-HXUWFJFHSA-N -1 3 412.446 2.528 50 0 HFAAHM Cc1c2c(=O)[n-]n(C)c2[nH]c(=O)c1CCC(=O)N[C@@H](c1cccs1)C1CCCC1 ZINC000058162491 558906038 /nfs/dbraw/zinc/90/60/38/558906038.db2.gz GEJPKMRVAUKZBQ-GOSISDBHSA-N -1 3 414.531 2.905 50 0 HFAAHM COc1ccc([C@@H](c2sc3nc(C)nn3c2[O-])N2CCC3(CC2)OCCO3)cc1 ZINC000023157286 559022305 /nfs/dbraw/zinc/02/23/05/559022305.db2.gz JIYCKLDLJJHVFE-INIZCTEOSA-N -1 3 416.503 2.742 50 0 HFAAHM CCC[N-]S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1Cl ZINC000033276567 559036370 /nfs/dbraw/zinc/03/63/70/559036370.db2.gz DKYWHOHIXREWPL-UHFFFAOYSA-N -1 3 410.883 2.573 50 0 HFAAHM CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000004811930 559069191 /nfs/dbraw/zinc/06/91/91/559069191.db2.gz PESSLEIJSSSMRT-FUHWJXTLSA-N -1 3 411.845 2.946 50 0 HFAAHM Cc1nnc(SCc2cc(=O)[n-]c(N3CCN(c4ccc(C)cc4)CC3)n2)s1 ZINC000004818171 559115391 /nfs/dbraw/zinc/11/53/91/559115391.db2.gz SSUZYNXJEKFRRH-UHFFFAOYSA-N -1 3 414.560 2.857 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1C ZINC000011858124 559262678 /nfs/dbraw/zinc/26/26/78/559262678.db2.gz OEEKCGWNPYYLAT-UHFFFAOYSA-N -1 3 422.528 2.788 50 0 HFAAHM Cc1cccc(C(C)C)c1[N-]S(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011906356 559266608 /nfs/dbraw/zinc/26/66/08/559266608.db2.gz DWFQSNUJFBLLJC-UHFFFAOYSA-N -1 3 422.528 2.986 50 0 HFAAHM COc1ccc(C)cc1CCNC(=O)[C@H]([N-]S(=O)(=O)c1cccs1)C(C)C ZINC000024288833 559282273 /nfs/dbraw/zinc/28/22/73/559282273.db2.gz BMWQOAHSIZAHBT-GOSISDBHSA-N -1 3 410.561 2.727 50 0 HFAAHM COC(=O)c1csc(N2N=C(c3ccc(OC)cc3)C[C@@]2([O-])C(F)(F)F)n1 ZINC000005274538 560561451 /nfs/dbraw/zinc/56/14/51/560561451.db2.gz CQCRUMVIILSCBI-OAHLLOKOSA-N -1 3 401.366 2.804 50 0 HFAAHM O=C1CC(N(O)c2ccccc2)=C([O-])N1c1ccccc1I ZINC000101028133 560766742 /nfs/dbraw/zinc/76/67/42/560766742.db2.gz ROFCNRMMPQQLCV-CQSZACIVSA-N -1 3 408.195 2.819 50 0 HFAAHM CCOC(=O)c1sc(SCC(=O)N(Cc2ccccc2F)C2CC2)nc1[O-] ZINC000102860713 560831727 /nfs/dbraw/zinc/83/17/27/560831727.db2.gz MQSVXMXIPSTQLM-OAHLLOKOSA-N -1 3 410.492 2.611 50 0 HFAAHM Cc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nc3c2nc[n-]c3=O)cc1 ZINC000085704066 560854881 /nfs/dbraw/zinc/85/48/81/560854881.db2.gz LPPJVSRCWOWQRD-UHFFFAOYSA-N -1 3 419.510 2.868 50 0 HFAAHM C[C@@H]1CCCC[C@@H]1OCC[N-]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000046036780 568425271 /nfs/dbraw/zinc/42/52/71/568425271.db2.gz RFUBXHBJSKKADT-RISCZKNCSA-N -1 3 402.900 2.545 50 0 HFAAHM CN(CC[N-]S(=O)(=O)c1cc(Br)ccc1Br)C1CC1 ZINC000048288019 568434714 /nfs/dbraw/zinc/43/47/14/568434714.db2.gz ZKWVKCNTRQTNDU-UHFFFAOYSA-N -1 3 412.147 2.584 50 0 HFAAHM COc1ccc(CCNC(=O)C(=C([O-])c2ccccc2)n2ccccc2=O)cc1OC ZINC000000819443 568497194 /nfs/dbraw/zinc/49/71/94/568497194.db2.gz LUTSRNKZEXNVBB-JOCHJYFZSA-N -1 3 420.465 2.648 50 0 HFAAHM COC(=O)c1ccc(Cl)cc1S(=O)(=O)[N-][C@@]1(C)CCCC[C@H]1C(=O)OC ZINC000095443825 568611294 /nfs/dbraw/zinc/61/12/94/568611294.db2.gz AMUOGDQITOEZDH-GUYCJALGSA-N -1 3 403.884 2.527 50 0 HFAAHM CCOc1ccccc1OCC(=O)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC000095464055 568622375 /nfs/dbraw/zinc/62/23/75/568622375.db2.gz RXKWGVFIOOWYAK-QHCPKHFHSA-N -1 3 412.486 2.700 50 0 HFAAHM O=C(Nc1cc(F)cc(F)c1)N1C[C@H]2C[C@@H]1[C@@H]([N-]S(=O)(=O)c1cccs1)C2 ZINC000096095773 568636359 /nfs/dbraw/zinc/63/63/59/568636359.db2.gz IVRHQCOIDBJQGN-WKPIXPDZSA-N -1 3 413.471 3.000 50 0 HFAAHM O=C(CC1CCCC1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1 ZINC000021178098 568677474 /nfs/dbraw/zinc/67/74/74/568677474.db2.gz GGFQRTVAGGSIAT-GOSISDBHSA-N -1 3 420.517 2.849 50 0 HFAAHM CC(C)(C(=O)N1CCC[C@@H](c2n[nH]cc2[N-]S(C)(=O)=O)C1)c1ccc(F)cc1 ZINC000095998650 568679841 /nfs/dbraw/zinc/67/98/41/568679841.db2.gz VQZXDKNORFNKDU-CYBMUJFWSA-N -1 3 408.499 2.604 50 0 HFAAHM CC(C)(C(=O)N1CCC[C@@H](c2[nH]ncc2[N-]S(C)(=O)=O)C1)c1ccc(F)cc1 ZINC000095998650 568679842 /nfs/dbraw/zinc/67/98/42/568679842.db2.gz VQZXDKNORFNKDU-CYBMUJFWSA-N -1 3 408.499 2.604 50 0 HFAAHM COc1ccccc1N1CCN(CC[N-]S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000056997607 568822595 /nfs/dbraw/zinc/82/25/95/568822595.db2.gz KOHVYMWRTGWDAU-UHFFFAOYSA-N -1 3 415.968 2.511 50 0 HFAAHM O=C(Nc1ncccc1[O-])C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000012527776 568843724 /nfs/dbraw/zinc/84/37/24/568843724.db2.gz PLZYPDGSNIOLCA-UHFFFAOYSA-N -1 3 411.483 2.980 50 0 HFAAHM Cc1ccc(-n2c(SCCCOC([O-])=NC(N)=O)nnc2-c2ccncc2)cc1 ZINC000084174878 568941597 /nfs/dbraw/zinc/94/15/97/568941597.db2.gz WSKCUCUCGGYLBD-UHFFFAOYSA-N -1 3 412.475 2.925 50 0 HFAAHM Cc1ccc(-n2c(SCCCOC(=O)N=C(N)[O-])nnc2-c2ccncc2)cc1 ZINC000084174878 568941599 /nfs/dbraw/zinc/94/15/99/568941599.db2.gz WSKCUCUCGGYLBD-UHFFFAOYSA-N -1 3 412.475 2.925 50 0 HFAAHM Cc1ccc(-n2c(SCCCOC(=O)[N-]C(N)=O)nnc2-c2ccncc2)cc1 ZINC000084174878 568941600 /nfs/dbraw/zinc/94/16/00/568941600.db2.gz WSKCUCUCGGYLBD-UHFFFAOYSA-N -1 3 412.475 2.925 50 0 HFAAHM C[C@]([N-]S(=O)(=O)c1ccc(OC(F)F)c(Cl)c1)(C(N)=O)c1ccccc1 ZINC000084656422 568954741 /nfs/dbraw/zinc/95/47/41/568954741.db2.gz WSOFGGCPOWXQFF-MRXNPFEDSA-N -1 3 404.822 2.620 50 0 HFAAHM COc1ccc(-c2nc(NC(=O)Cn3[n-]c(=O)c4ccccc4c3=O)sc2C)cc1 ZINC000012776788 568955183 /nfs/dbraw/zinc/95/51/83/568955183.db2.gz GPQQZYJEGZHUHF-UHFFFAOYSA-N -1 3 422.466 2.769 50 0 HFAAHM Cc1cc(N(C)C)nc(NCC[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)n1 ZINC000038488330 568997558 /nfs/dbraw/zinc/99/75/58/568997558.db2.gz OEVWAMVTCMDYMO-UHFFFAOYSA-N -1 3 404.323 2.548 50 0 HFAAHM C[C@]1(CSc2ccccc2C(=O)NCc2ccc(Cl)cc2)NC(=O)[N-]C1=O ZINC000008406039 569001433 /nfs/dbraw/zinc/00/14/33/569001433.db2.gz GZOBDSUDSYJUMC-LJQANCHMSA-N -1 3 403.891 2.960 50 0 HFAAHM NC(=O)[C@@H]1Cc2ccccc2CN1Cc1nc(=O)c2c(-c3ccco3)csc2[n-]1 ZINC000035489014 569039839 /nfs/dbraw/zinc/03/98/39/569039839.db2.gz QQPLXBQYXLKDJB-HNNXBMFYSA-N -1 3 406.467 2.657 50 0 HFAAHM O=S(=O)([N-]C[C@]1(O)CCc2ccccc2C1)c1ccc(Br)s1 ZINC000090611564 569042770 /nfs/dbraw/zinc/04/27/70/569042770.db2.gz KUBYYEUTWLYXDF-HNNXBMFYSA-N -1 3 402.335 2.709 50 0 HFAAHM CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3C)c(C(=O)[O-])c2)CC1 ZINC000064461964 569063104 /nfs/dbraw/zinc/06/31/04/569063104.db2.gz HTCNZKFXDJXFDV-UHFFFAOYSA-N -1 3 403.504 2.636 50 0 HFAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)c(C(=O)[O-])c2)CC1 ZINC000064461964 569063105 /nfs/dbraw/zinc/06/31/05/569063105.db2.gz HTCNZKFXDJXFDV-UHFFFAOYSA-N -1 3 403.504 2.636 50 0 HFAAHM O=C(c1c[nH]c(=O)cc1[O-])N1CC[C@]2(C1)CCCN(CCC1CCCCC1)C2=O ZINC000426500041 569073167 /nfs/dbraw/zinc/07/31/67/569073167.db2.gz CZZSVIHHNRBKQJ-QFIPXVFZSA-N -1 3 401.507 2.918 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCCCN(C)c1ccccc1 ZINC000036063590 569085565 /nfs/dbraw/zinc/08/55/65/569085565.db2.gz LEBJJXBRMSJDPC-FQEVSTJZSA-N -1 3 421.538 2.771 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N[C@H](C)c1ccccc1 ZINC000006772526 569117815 /nfs/dbraw/zinc/11/78/15/569117815.db2.gz JZOKEGSNZSULIX-DYVFJYSZSA-N -1 3 418.544 2.872 50 0 HFAAHM O=S(=O)([N-]CCc1nnc(Cc2ccc(F)cc2)[nH]1)c1ccc(Cl)s1 ZINC000064969702 569138589 /nfs/dbraw/zinc/13/85/89/569138589.db2.gz KXDUEWLEWUIAGQ-UHFFFAOYSA-N -1 3 400.888 2.771 50 0 HFAAHM Cc1ccccc1S(=O)(=O)NCc1nnc(C(=O)[N-]c2ccc(F)cc2F)s1 ZINC000064991810 569148120 /nfs/dbraw/zinc/14/81/20/569148120.db2.gz NVMWBIHXEBAPKX-UHFFFAOYSA-N -1 3 424.454 2.856 50 0 HFAAHM O=C(Nc1ccccc1F)c1nnc(C[N-]S(=O)(=O)Cc2ccccc2)s1 ZINC000064991761 569149183 /nfs/dbraw/zinc/14/91/83/569149183.db2.gz IZUCXHCAQGUMJX-UHFFFAOYSA-N -1 3 406.464 2.549 50 0 HFAAHM Cc1cc(C(F)(F)F)nn1C[C@@H](C)C[N-]S(=O)(=O)c1cn(C(F)F)nc1C ZINC000036615007 569206878 /nfs/dbraw/zinc/20/68/78/569206878.db2.gz GLZGKESCYFELCG-QMMMGPOBSA-N -1 3 415.388 2.725 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1ccc(N2CCCCCC2)cc1 ZINC000007239956 569230350 /nfs/dbraw/zinc/23/03/50/569230350.db2.gz VFCQMXUMVNSZTN-HNNXBMFYSA-N -1 3 420.535 2.977 50 0 HFAAHM C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc([C@H]3CCCO3)o2)cc1 ZINC000239612047 569235682 /nfs/dbraw/zinc/23/56/82/569235682.db2.gz FIKSUQNZHHUHDN-XJKSGUPXSA-N -1 3 420.491 2.737 50 0 HFAAHM C[C@H](c1ccccc1)n1c(=O)[nH]c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c1=O ZINC000017029294 569272116 /nfs/dbraw/zinc/27/21/16/569272116.db2.gz NUSXXRAVVHGQJG-ZUOKHONESA-N -1 3 402.454 2.568 50 0 biogenic HFAAHM C[C@H](c1ccccc1)n1c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000017029294 569272117 /nfs/dbraw/zinc/27/21/17/569272117.db2.gz NUSXXRAVVHGQJG-ZUOKHONESA-N -1 3 402.454 2.568 50 0 biogenic HFAAHM Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3[O-])CC1)CCCC2 ZINC000077292695 569283670 /nfs/dbraw/zinc/28/36/70/569283670.db2.gz JPJZOAXKSNJOGJ-UHFFFAOYSA-N -1 3 413.493 2.870 50 0 in-vitro HFAAHM CCC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@H]1c1cccc(O)c1OC ZINC000252499459 569291105 /nfs/dbraw/zinc/29/11/05/569291105.db2.gz SAYXMNFPGONHKZ-KRWDZBQOSA-N -1 3 417.487 2.860 50 0 HFAAHM C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(C4CC4)o3)cc2)C1 ZINC000002456972 569412311 /nfs/dbraw/zinc/41/23/11/569412311.db2.gz GYQYSQMRCMENRB-CHWSQXEVSA-N -1 3 404.492 2.866 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)Nc1cccc(C(=O)NC2CC2)c1 ZINC000008855717 571127675 /nfs/dbraw/zinc/12/76/75/571127675.db2.gz SCCOKPMSTRAMLM-KRWDZBQOSA-N -1 3 421.544 2.582 50 0 HFAAHM CCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2nc3ccc(OC)cc3s2)n1 ZINC000008868644 571129661 /nfs/dbraw/zinc/12/96/61/571129661.db2.gz GJAXLUAJIILDEQ-UHFFFAOYSA-N -1 3 412.880 2.794 50 0 HFAAHM CCOc1ccc(N2C[C@H](C[N-]S(=O)(=O)c3ccc(F)cc3F)CC2=O)cc1 ZINC000009036147 571213469 /nfs/dbraw/zinc/21/34/69/571213469.db2.gz CICPCAGDZZKWHE-ZDUSSCGKSA-N -1 3 410.442 2.695 50 0 HFAAHM COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)c(OC)c1 ZINC000009090378 571220389 /nfs/dbraw/zinc/22/03/89/571220389.db2.gz VUYOVEOINDEXSW-GJYPPUQNSA-N -1 3 424.375 2.808 50 0 HFAAHM Cc1ccc(CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccc(F)cc2)cc1 ZINC000009382061 571253961 /nfs/dbraw/zinc/25/39/61/571253961.db2.gz MQMKXBSSZBPIQV-UHFFFAOYSA-N -1 3 423.473 2.975 50 0 HFAAHM O=C(CSc1nnc([N-]C(=O)c2ccco2)s1)Nc1ccc2c(c1)OCCO2 ZINC000009600133 571272880 /nfs/dbraw/zinc/27/28/80/571272880.db2.gz UFYTUZXRABEHLR-UHFFFAOYSA-N -1 3 418.456 2.885 50 0 HFAAHM CC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@@H]1c1cccc2nccnc21 ZINC000009764074 571284937 /nfs/dbraw/zinc/28/49/37/571284937.db2.gz WZWPZEVBTVWBPU-LJQANCHMSA-N -1 3 409.471 2.699 50 0 HFAAHM CC(C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N(C)CCO3)cc1 ZINC000009828185 571286846 /nfs/dbraw/zinc/28/68/46/571286846.db2.gz RIECJWSLSBULHO-UHFFFAOYSA-N -1 3 417.487 2.546 50 0 HFAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCCN1CCN(c2ccccc2)CC1 ZINC000012068957 132353360 /nfs/dbraw/zinc/35/33/60/132353360.db2.gz ZPPRRIJJDPAPSD-UHFFFAOYSA-N -1 3 423.966 2.839 50 0 HFAAHM O=S(=O)([N-]Cc1ccc(N2CCOCC2)nc1)c1cc(Cl)cc(Cl)c1 ZINC000012783903 132367168 /nfs/dbraw/zinc/36/71/68/132367168.db2.gz GUSVQMPROVKJHZ-UHFFFAOYSA-N -1 3 402.303 2.704 50 0 HFAAHM C[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCCC3)nc2)ccc1Cl ZINC000032901079 522271024 /nfs/dbraw/zinc/27/10/24/522271024.db2.gz PGCZEIPJTBBXHQ-UHFFFAOYSA-N -1 3 408.911 2.886 50 0 HFAAHM CCn1c(=O)[n-]c(=O)c2c(C(=O)NCc3cccc(Cl)c3)cc(C(C)C)nc21 ZINC000045169761 523090882 /nfs/dbraw/zinc/09/08/82/523090882.db2.gz FCDBUNYSHOVFEO-UHFFFAOYSA-N -1 3 400.866 2.812 50 0 HFAAHM CCn1c(=O)[n-]c(=O)c2c(C(=O)NCc3ccc(Cl)cc3)cc(C(C)C)nc21 ZINC000032031982 523091734 /nfs/dbraw/zinc/09/17/34/523091734.db2.gz FYLHLLSQISYXDG-UHFFFAOYSA-N -1 3 400.866 2.812 50 0 HFAAHM CCOC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)c1ccc(Br)o1 ZINC000000997763 557138828 /nfs/dbraw/zinc/13/88/28/557138828.db2.gz JDGYSVFJVJQJJC-UHFFFAOYSA-N -1 3 401.238 2.940 50 0 HFAAHM CCOC(=O)[C@@]([N-]c1cc(C)on1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F ZINC000002271717 557333325 /nfs/dbraw/zinc/33/33/25/557333325.db2.gz AGBNLCISOAHQQT-MRXNPFEDSA-N -1 3 401.341 2.655 50 0 HFAAHM COC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(OC)c2)cc1Cl ZINC000002852324 557405158 /nfs/dbraw/zinc/40/51/58/557405158.db2.gz XKVCOPKRGIZYPC-UHFFFAOYSA-N -1 3 415.851 2.710 50 0 HFAAHM Cc1nc(-c2ccc(S(=O)(=O)[N-]CCNC(=O)OC(C)(C)C)s2)cs1 ZINC000003078795 557444948 /nfs/dbraw/zinc/44/49/48/557444948.db2.gz SGZWAJFKPPINJH-UHFFFAOYSA-N -1 3 403.551 2.983 50 0 HFAAHM Cc1cc2c(nc(C)n([N-]C(=O)Cn3nc(C(F)(F)F)cc3C3CC3)c2=O)s1 ZINC000002778135 557761103 /nfs/dbraw/zinc/76/11/03/557761103.db2.gz JLEWHWLDENLUPO-UHFFFAOYSA-N -1 3 411.409 2.938 50 0 HFAAHM O=S(=O)([N-]C1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1cccs1 ZINC000010680272 558349051 /nfs/dbraw/zinc/34/90/51/558349051.db2.gz FRNJNUSKVZSJFB-UHFFFAOYSA-N -1 3 420.965 2.533 50 0 HFAAHM COc1cc(CN2CCN(Cc3cccc(C)n3)[C@@H](CCO)C2)cc(Cl)c1[O-] ZINC000020294461 558354525 /nfs/dbraw/zinc/35/45/25/558354525.db2.gz NLGOLFGJZMOAJG-SFHVURJKSA-N -1 3 405.926 2.826 50 0 HFAAHM CC[C@](C)(NC1=NC(=O)[N-]C(C(F)(F)F)(C(F)(F)F)N1)P(=O)(OC)OC ZINC000012418601 558402821 /nfs/dbraw/zinc/40/28/21/558402821.db2.gz VFDIIVCPKAHAKQ-MRVPVSSYSA-N -1 3 414.243 2.678 50 0 HFAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1F)N1CCC[C@@H]1c1nc2ccccc2[nH]1 ZINC000012628673 558440856 /nfs/dbraw/zinc/44/08/56/558440856.db2.gz YOUVBVVSQKIWDY-QGZVFWFLSA-N -1 3 416.478 2.734 50 0 HFAAHM CCCCNC(=O)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000004434841 558558181 /nfs/dbraw/zinc/55/81/81/558558181.db2.gz ZDPKFMDPGLEQED-MRXNPFEDSA-N -1 3 404.517 2.627 50 0 HFAAHM CCN1CCN(C(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccc(C)cc3)c2)CC1 ZINC000013681115 558566583 /nfs/dbraw/zinc/56/65/83/558566583.db2.gz DIRWYJSPPNKVDM-UHFFFAOYSA-N -1 3 401.532 2.882 50 0 HFAAHM COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(C)cc2)ccc1O ZINC000027015679 558668303 /nfs/dbraw/zinc/66/83/03/558668303.db2.gz HAOXMWGSLQOXDJ-TXPKVOOTSA-N -1 3 424.375 2.813 50 0 HFAAHM O=C(Nc1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1)c1cnn(-c2ccccc2)c1 ZINC000015100572 558722636 /nfs/dbraw/zinc/72/26/36/558722636.db2.gz BNPCBJUDZWHPNI-UHFFFAOYSA-N -1 3 424.404 2.965 50 0 HFAAHM COCCCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)CC1 ZINC000033274713 558764379 /nfs/dbraw/zinc/76/43/79/558764379.db2.gz NFPMXLGIWUHWEE-UHFFFAOYSA-N -1 3 402.516 2.980 50 0 HFAAHM COc1ccc(NC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1Cc1ccccc1 ZINC000016274113 558782906 /nfs/dbraw/zinc/78/29/06/558782906.db2.gz OLBAPLPCKJTLPN-UHFFFAOYSA-N -1 3 415.449 2.928 50 0 HFAAHM CSc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)N1CCOCC1 ZINC000016626837 558797181 /nfs/dbraw/zinc/79/71/81/558797181.db2.gz OJQQYSYHMJVIEK-UHFFFAOYSA-N -1 3 410.492 2.821 50 0 HFAAHM CC(=O)N(C)[C@H]1CCN(Cc2ccc(-c3nc(-c4cccnc4)cc(=O)[n-]3)cc2)C1 ZINC000048276257 558843721 /nfs/dbraw/zinc/84/37/21/558843721.db2.gz VQGJKZJBDDDBGT-FQEVSTJZSA-N -1 3 403.486 2.552 50 0 HFAAHM Cc1cc(NC(=O)CCc2nc(CSc3nnc(-c4ccco4)[n-]3)no2)no1 ZINC000033087466 558871297 /nfs/dbraw/zinc/87/12/97/558871297.db2.gz GPKYPFLDYQGQJG-UHFFFAOYSA-N -1 3 401.408 2.608 50 0 HFAAHM Cc1cc(NC(=O)CCc2nc(CSc3nc(-c4ccco4)n[n-]3)no2)no1 ZINC000033087466 558871299 /nfs/dbraw/zinc/87/12/99/558871299.db2.gz GPKYPFLDYQGQJG-UHFFFAOYSA-N -1 3 401.408 2.608 50 0 HFAAHM Cc1cc(NC(=O)CCc2nc(CSc3n[n-]c(-c4ccco4)n3)no2)no1 ZINC000033087466 558871301 /nfs/dbraw/zinc/87/13/01/558871301.db2.gz GPKYPFLDYQGQJG-UHFFFAOYSA-N -1 3 401.408 2.608 50 0 HFAAHM COc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1 ZINC000058018313 558895594 /nfs/dbraw/zinc/89/55/94/558895594.db2.gz VIJGNJCNJASXQW-SFHVURJKSA-N -1 3 410.517 2.593 50 0 HFAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(N3CCCS3(=O)=O)ccc2Cl)cc1 ZINC000058329692 558919980 /nfs/dbraw/zinc/91/99/80/558919980.db2.gz WWXWLZBYZOVGRM-UHFFFAOYSA-N -1 3 400.909 2.989 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)c(C)c2)cc1 ZINC000004742108 559044583 /nfs/dbraw/zinc/04/45/83/559044583.db2.gz NXYSCACBFPWNHS-GOSISDBHSA-N -1 3 418.515 2.778 50 0 HFAAHM CSCc1nc(=O)c2c(C)c(C(=O)NCCc3cn4ccccc4n3)sc2[n-]1 ZINC000011534746 559088336 /nfs/dbraw/zinc/08/83/36/559088336.db2.gz NDJVEZUHKNWRQE-UHFFFAOYSA-N -1 3 413.528 2.776 50 0 HFAAHM CN(C1CC1)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(Cc3cccs3)o2)cc1 ZINC000011694678 559188367 /nfs/dbraw/zinc/18/83/67/559188367.db2.gz AXTSURBNIXDKMA-UHFFFAOYSA-N -1 3 418.500 2.757 50 0 HFAAHM CC(C)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc1 ZINC000011858262 559262931 /nfs/dbraw/zinc/26/29/31/559262931.db2.gz IQHQLKVMMSQILG-UHFFFAOYSA-N -1 3 408.501 2.677 50 0 HFAAHM Cc1cc(C)c([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c(C)c1 ZINC000011858276 559263032 /nfs/dbraw/zinc/26/30/32/559263032.db2.gz GOSSNQGWRSEMRG-UHFFFAOYSA-N -1 3 422.528 2.788 50 0 HFAAHM Cc1nc(-c2ccc(NC(=O)N(C[C@H]3CCCO3)C[C@H]3CCCO3)cc2)cc(=O)[n-]1 ZINC000062579943 560631215 /nfs/dbraw/zinc/63/12/15/560631215.db2.gz RSJGYCUESAZZII-RTBURBONSA-N -1 3 412.490 2.937 50 0 HFAAHM Nc1nc([O-])c([C@]2(O)C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)s1 ZINC000017878906 560729786 /nfs/dbraw/zinc/72/97/86/560729786.db2.gz UINSKUUFZXNLBL-KSSFIOAISA-N -1 3 422.293 2.685 50 0 HFAAHM COc1ccc(C2=NOC3=C([O-])N(c4cc(Cl)ccc4C)C(=O)[C@H]23)cc1OC ZINC000101288587 560790710 /nfs/dbraw/zinc/79/07/10/560790710.db2.gz ULZMQKKRDNUAOJ-AEFFLSMTSA-N -1 3 400.818 2.958 50 0 HFAAHM COc1ccc(NCc2cc(=O)n3nc(NCc4cccs4)[n-]c3n2)c(OC)c1 ZINC000101797133 560801886 /nfs/dbraw/zinc/80/18/86/560801886.db2.gz WMQWXSYRJMQAAD-UHFFFAOYSA-N -1 3 412.475 2.721 50 0 HFAAHM CC(C)S(=O)(=O)c1cc2c(cc1[N-]C(=O)c1c(F)cccc1F)n(C)c(=O)n2C ZINC000046145845 568430624 /nfs/dbraw/zinc/43/06/24/568430624.db2.gz ZBKNRCFTDXPUFX-UHFFFAOYSA-N -1 3 423.441 2.590 50 0 HFAAHM COc1ccccc1CC[N-]S(=O)(=O)[C@H]1CON(C)[C@H]1c1cccc(Cl)c1 ZINC000245280398 568461558 /nfs/dbraw/zinc/46/15/58/568461558.db2.gz PDNYKFSONLOBFM-OALUTQOASA-N -1 3 410.923 2.797 50 0 HFAAHM O=c1c2cccnc2[n-]c(=S)n1CCN1CCN(c2cccc(Cl)c2)CC1 ZINC000020618252 568638403 /nfs/dbraw/zinc/63/84/03/568638403.db2.gz IBBCDXXQCSKUMB-UHFFFAOYSA-N -1 3 401.923 2.556 50 0 HFAAHM COc1cccc([C@]2(C)NC(=O)N([N-]C(=O)c3cccc(Br)c3)C2=O)c1 ZINC000225489054 568642287 /nfs/dbraw/zinc/64/22/87/568642287.db2.gz RUJLLQYHRDVDCU-SFHVURJKSA-N -1 3 418.247 2.570 50 0 HFAAHM COc1cccc([C@@]2(C)NC(=O)N([N-]C(=O)c3cccc(Br)c3)C2=O)c1 ZINC000225489017 568642294 /nfs/dbraw/zinc/64/22/94/568642294.db2.gz RUJLLQYHRDVDCU-GOSISDBHSA-N -1 3 418.247 2.570 50 0 HFAAHM Cc1nn2c(nc(CSc3nnc([N-]C(=O)c4cccs4)s3)cc2=O)s1 ZINC000020983393 568654872 /nfs/dbraw/zinc/65/48/72/568654872.db2.gz FOPFMOGRSTZYPQ-UHFFFAOYSA-N -1 3 422.542 2.917 50 0 HFAAHM COc1nn(C)cc1C(=O)[N-]c1nnc(SCc2cc(OC)cc(OC)c2)s1 ZINC000021011248 568657576 /nfs/dbraw/zinc/65/75/76/568657576.db2.gz LHKUEVKZYKPAAZ-UHFFFAOYSA-N -1 3 421.504 2.842 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1Cl ZINC000021113259 568668472 /nfs/dbraw/zinc/66/84/72/568668472.db2.gz VNRBOJYCWPMRBZ-UHFFFAOYSA-N -1 3 400.909 2.771 50 0 HFAAHM CCN1CCN(c2nc3c(c(=O)[n-]2)[C@H](c2ccc(Cl)cc2F)CC(=O)N3)CC1 ZINC000670416088 568767296 /nfs/dbraw/zinc/76/72/96/568767296.db2.gz JCGQYDBWANSUDW-ZDUSSCGKSA-N -1 3 405.861 2.591 50 0 HFAAHM Cn1ccnc1[C@H]([N-]S(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccccc1F ZINC000012547942 568851058 /nfs/dbraw/zinc/85/10/58/568851058.db2.gz RYWQPNAQLGJBRZ-LJQANCHMSA-N -1 3 417.462 2.788 50 0 HFAAHM COc1ccc(C2C=C(C(=O)N=c3cc(C)[n-]n3[C@H]3CCS(=O)(=O)C3)N=N2)cc1 ZINC000334159303 568863366 /nfs/dbraw/zinc/86/33/66/568863366.db2.gz XIWRGKJGIKIDHI-HHXUGGDDSA-N -1 3 415.475 2.628 50 0 HFAAHM O=c1cc(Cc2nnc(SCc3ccccc3F)n2-c2ccccc2)[nH]c(=O)[n-]1 ZINC000004061344 568937049 /nfs/dbraw/zinc/93/70/49/568937049.db2.gz DHLZGIWVKMUGGT-UHFFFAOYSA-N -1 3 409.446 2.666 50 0 HFAAHM O=c1cc(Cc2nnc(SCc3ccc(F)cc3)n2-c2ccccc2)[nH]c(=O)[n-]1 ZINC000004061335 568937238 /nfs/dbraw/zinc/93/72/38/568937238.db2.gz UVKNBICSVSLTEZ-UHFFFAOYSA-N -1 3 409.446 2.666 50 0 HFAAHM CC[C@@H](C)NC(=O)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000004118768 568944273 /nfs/dbraw/zinc/94/42/73/568944273.db2.gz OMGFROOVPALWER-MLGOLLRUSA-N -1 3 404.517 2.626 50 0 HFAAHM O=C(NCCNC(=O)[C@H]1C[C@@H]1c1ccccc1OC(F)(F)F)c1ccc([O-])cc1 ZINC000084502006 568949705 /nfs/dbraw/zinc/94/97/05/568949705.db2.gz ZKZGUAJXZOHZSD-CVEARBPZSA-N -1 3 408.376 2.941 50 0 HFAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc2O1 ZINC000085874710 569009480 /nfs/dbraw/zinc/00/94/80/569009480.db2.gz DQZZSBADVBDGNP-FPTDNZKUSA-N -1 3 403.475 2.668 50 0 biogenic HFAAHM COC(=O)c1sccc1S(=O)(=O)[N-]Cc1cc(Cl)c2c(c1)OCCCO2 ZINC000012934266 569025781 /nfs/dbraw/zinc/02/57/81/569025781.db2.gz CAAKTGKTSHRHKR-UHFFFAOYSA-N -1 3 417.892 2.828 50 0 HFAAHM COC(=O)c1sccc1S(=O)(=O)[N-]Cc1ccc(C(=O)N2CCCCC2)cc1 ZINC000012939062 569028123 /nfs/dbraw/zinc/02/81/23/569028123.db2.gz HXCZVFFJDAQAPZ-UHFFFAOYSA-N -1 3 422.528 2.639 50 0 HFAAHM CCc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCN(CC)CC2)cc1C(=O)[O-] ZINC000064461988 569063097 /nfs/dbraw/zinc/06/30/97/569063097.db2.gz YAVZNZFCEKVHFX-UHFFFAOYSA-N -1 3 417.531 2.890 50 0 HFAAHM CCc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(CC)CC2)cc1C(=O)[O-] ZINC000064461988 569063098 /nfs/dbraw/zinc/06/30/98/569063098.db2.gz YAVZNZFCEKVHFX-UHFFFAOYSA-N -1 3 417.531 2.890 50 0 HFAAHM Cc1nn(C[C@@H](C)C(=O)N2NC(C)=C[C@@]2([O-])C(F)(F)F)c(C)c1Br ZINC000006526394 569063178 /nfs/dbraw/zinc/06/31/78/569063178.db2.gz ODAUZDJEVGVPGZ-FUXBKTLASA-N -1 3 411.222 2.758 50 0 HFAAHM Cc1nn(C[C@H](C)C(=O)N2NC(C)=C[C@@]2([O-])C(F)(F)F)c(C)c1Br ZINC000006526420 569063187 /nfs/dbraw/zinc/06/31/87/569063187.db2.gz ODAUZDJEVGVPGZ-WPPNPWJKSA-N -1 3 411.222 2.758 50 0 HFAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1 ZINC000064580578 569068537 /nfs/dbraw/zinc/06/85/37/569068537.db2.gz ZJQGKNHNDNSDSK-UHFFFAOYSA-N -1 3 403.504 2.636 50 0 HFAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1 ZINC000064580599 569068566 /nfs/dbraw/zinc/06/85/66/569068566.db2.gz JNNSXVJVAVOTTD-UHFFFAOYSA-N -1 3 403.504 2.636 50 0 HFAAHM CCc1ccc(CN2CCc3c(C(=O)NCc4cc(=O)[n-]cn4)csc3C2)nc1 ZINC000426383123 569072617 /nfs/dbraw/zinc/07/26/17/569072617.db2.gz KHTYRNPESVYHQQ-UHFFFAOYSA-N -1 3 409.515 2.689 50 0 HFAAHM Cc1oc(C[N-]S(=O)(=O)c2ccc3c(c2)CCC3)nc1C(=O)N1CCC(C)CC1 ZINC000065293845 569218509 /nfs/dbraw/zinc/21/85/09/569218509.db2.gz AGTWMKQQLGOWRA-UHFFFAOYSA-N -1 3 417.531 2.822 50 0 HFAAHM CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1ccccc1[O-])C(C)C ZINC000170593722 569241096 /nfs/dbraw/zinc/24/10/96/569241096.db2.gz YWYRNJDHARWZRP-FQEVSTJZSA-N -1 3 414.458 2.727 50 0 HFAAHM COC(=O)NCCc1ccc(S(=O)(=O)[N-][C@H](C)c2sc(C)nc2C)s1 ZINC000170606270 569244352 /nfs/dbraw/zinc/24/43/52/569244352.db2.gz VNIKVHUAOBXYHP-SNVBAGLBSA-N -1 3 403.551 2.759 50 0 HFAAHM Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)[N-]O[C@@H]3CCCCO3)CC2)c1C ZINC000170607520 569244659 /nfs/dbraw/zinc/24/46/59/569244659.db2.gz YRKZUTUGMRPTMT-LJQANCHMSA-N -1 3 424.563 2.895 50 0 HFAAHM O=C([O-])[C@H](CC(=O)Nc1ccc(Cl)cc1)CN1CCN(Cc2ccccn2)CC1 ZINC000071283665 569252005 /nfs/dbraw/zinc/25/20/05/569252005.db2.gz NOMYWYJENUGTQQ-MRXNPFEDSA-N -1 3 416.909 2.582 50 0 HFAAHM COc1ccc(-c2nc3ccccc3c(=O)n2[N-]C(=O)c2ccncc2)cc1OC ZINC000027532177 569367443 /nfs/dbraw/zinc/36/74/43/569367443.db2.gz CCBOTPICMVLFQI-UHFFFAOYSA-N -1 3 402.410 2.860 50 0 HFAAHM CCC(=O)N(C)c1ccccc1-c1nc(C[N-]S(=O)(=O)c2ccc(F)cc2)no1 ZINC000253430473 569368768 /nfs/dbraw/zinc/36/87/68/569368768.db2.gz LRXUQRMBJKFEGR-UHFFFAOYSA-N -1 3 418.450 2.727 50 0 HFAAHM COCCOCCOCCS(=O)(=O)[N-]c1ccc(Cl)c(C(F)(F)F)c1 ZINC000328589999 569414855 /nfs/dbraw/zinc/41/48/55/569414855.db2.gz UEDSDTZJHXGRBL-UHFFFAOYSA-N -1 3 405.822 2.780 50 0 HFAAHM COc1ccccc1CN1CCc2nc(SCC(=O)NC(C)(C)C)[n-]c(=O)c2C1 ZINC000067291396 571067199 /nfs/dbraw/zinc/06/71/99/571067199.db2.gz MRNIDGIMNIOWFI-UHFFFAOYSA-N -1 3 416.547 2.756 50 0 HFAAHM Cc1cccc2sc([N-]C(=O)c3sccc3S(=O)(=O)N3CCOCC3)nc21 ZINC000008736056 571110058 /nfs/dbraw/zinc/11/00/58/571110058.db2.gz CJTVNAVVQOANGV-UHFFFAOYSA-N -1 3 423.541 2.939 50 0 HFAAHM O=c1ccc(-c2cccs2)nn1CC[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000008954928 571181047 /nfs/dbraw/zinc/18/10/47/571181047.db2.gz WCSHFWNUXJBBCW-UHFFFAOYSA-N -1 3 401.922 2.665 50 0 HFAAHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc1OC ZINC000009169800 571233354 /nfs/dbraw/zinc/23/33/54/571233354.db2.gz SZQBUTHLTOEJDT-UHFFFAOYSA-N -1 3 420.487 2.886 50 0 HFAAHM O=S(=O)([N-]CCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc(F)cc1F ZINC000009852929 571288370 /nfs/dbraw/zinc/28/83/70/571288370.db2.gz KFQUTNONDOSAOM-UHFFFAOYSA-N -1 3 409.389 2.918 50 0 HFAAHM CCOC(=O)C[C@@H](c1ccc(OCC(C)C)c(OC)c1)c1oc(CO)cc(=O)c1[O-] ZINC000071281764 571290771 /nfs/dbraw/zinc/29/07/71/571290771.db2.gz VFYIVZLOQIRODG-INIZCTEOSA-N -1 3 420.458 2.966 50 0 HFAAHM COC(=O)c1ccc(-n2nnc(-c3nsc([N-]C(=O)c4ccco4)n3)c2C)cc1 ZINC000009941253 571291037 /nfs/dbraw/zinc/29/10/37/571291037.db2.gz BVEFAYYZBFSVGZ-UHFFFAOYSA-N -1 3 410.415 2.726 50 0 HFAAHM COc1ccc(Cl)cc1C(=O)[N-]n1cnc2c(cnn2-c2ccc(F)cc2)c1=O ZINC000010251800 571298200 /nfs/dbraw/zinc/29/82/00/571298200.db2.gz GOUJZSYBZMMLLN-UHFFFAOYSA-N -1 3 413.796 2.767 50 0 HFAAHM Cc1cc(C)cc(C(=O)NCC(=O)N2CCC(C(=O)Nc3ccccc3[O-])CC2)c1 ZINC000010293961 571299525 /nfs/dbraw/zinc/29/95/25/571299525.db2.gz JAGZXWBUGOJVQC-UHFFFAOYSA-N -1 3 409.486 2.616 50 0 HFAAHM Cc1ccc(OCc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)n[n-]2)cc1 ZINC000002726217 132257246 /nfs/dbraw/zinc/25/72/46/132257246.db2.gz JFSGDXQSTSSUOT-UHFFFAOYSA-N -1 3 409.471 2.770 50 0 HFAAHM O=S(=O)([N-]c1ccc(F)cc1F)c1ccc(N2CCCCS2(=O)=O)cc1 ZINC000004375157 132276141 /nfs/dbraw/zinc/27/61/41/132276141.db2.gz WVMKTXPQZGFJFY-UHFFFAOYSA-N -1 3 402.444 2.696 50 0 HFAAHM Cc1nnc(SCc2cc(=O)[n-]c(N3CCN(Cc4ccccc4)CC3)n2)s1 ZINC000008656665 132331868 /nfs/dbraw/zinc/33/18/68/132331868.db2.gz NXYFMJNYIYAPGN-UHFFFAOYSA-N -1 3 414.560 2.544 50 0 HFAAHM CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)[N-]C)c1 ZINC000390832718 522382786 /nfs/dbraw/zinc/38/27/86/522382786.db2.gz NCDBSLCKDDCLLT-ACJLOTCBSA-N -1 3 421.494 2.517 50 0 HFAAHM COCCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)OC)c(F)cc2F)cc1C ZINC000032831077 524051845 /nfs/dbraw/zinc/05/18/45/524051845.db2.gz YYNHZYMMRQKKKG-UHFFFAOYSA-N -1 3 415.414 2.886 50 0 HFAAHM O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)[N-]C3CCCC3)cc21 ZINC000040450413 526287861 /nfs/dbraw/zinc/28/78/61/526287861.db2.gz WLHLDRONXUYVDK-UHFFFAOYSA-N -1 3 413.337 2.969 50 0 HFAAHM Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccccc3Cl)C2)cc1 ZINC000004555501 557567488 /nfs/dbraw/zinc/56/74/88/557567488.db2.gz GCHJHDGNNMYQKL-OAHLLOKOSA-N -1 3 414.845 2.568 50 0 HFAAHM COc1ccc(C([O-])=C2[C@H](c3ccccc3OC)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000006924861 557730478 /nfs/dbraw/zinc/73/04/78/557730478.db2.gz LGAGAQGJDZRIPH-TXPKVOOTSA-N -1 3 424.375 2.808 50 0 HFAAHM Cc1c(NC(=O)Sc2n[n-]c(=O)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000008782941 557808648 /nfs/dbraw/zinc/80/86/48/557808648.db2.gz LZWIXYHLRXZLRT-UHFFFAOYSA-N -1 3 422.470 2.683 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cccc(C)c1N(Cc1ccccc1)C2=O ZINC000008843746 557811720 /nfs/dbraw/zinc/81/17/20/557811720.db2.gz YIIKHEWJTCNSCQ-NRFANRHFSA-N -1 3 408.483 2.697 50 0 HFAAHM CCc1nc2sc([C@H](c3ccccc3Cl)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853711 557840432 /nfs/dbraw/zinc/84/04/32/557840432.db2.gz QKPCTMHRDNGDEK-HNNXBMFYSA-N -1 3 419.938 2.999 50 0 HFAAHM COc1ccc(CC[N-]S(=O)(=O)c2cc(OC)c(Cl)cc2OC)cc1OC ZINC000011613836 558264598 /nfs/dbraw/zinc/26/45/98/558264598.db2.gz FZHKVAWTBLEFRW-UHFFFAOYSA-N -1 3 415.895 2.895 50 0 HFAAHM COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)cc1 ZINC000013115942 558516302 /nfs/dbraw/zinc/51/63/02/558516302.db2.gz JLYNOMVNFPMSSJ-RLFYNMQTSA-N -1 3 412.339 2.938 50 0 HFAAHM Cc1ccc(CNC(=O)[C@@H](C)[N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1 ZINC000014251504 558650110 /nfs/dbraw/zinc/65/01/10/558650110.db2.gz PVUHENXSWPYHJV-CYBMUJFWSA-N -1 3 400.422 2.997 50 0 HFAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCOC)CC3)cc2)cc1 ZINC000033274630 558764395 /nfs/dbraw/zinc/76/43/95/558764395.db2.gz DUARIVHBHMOUQM-UHFFFAOYSA-N -1 3 418.515 2.680 50 0 HFAAHM CCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3cccc(C)c3)cc2c1[O-] ZINC000004688044 558898859 /nfs/dbraw/zinc/89/88/59/558898859.db2.gz NRUWLRGVISEMAX-UHFFFAOYSA-N -1 3 413.499 2.801 50 0 HFAAHM COc1cc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC[C@@H](O)C3)c2)c(C)c1 ZINC000058224921 558913467 /nfs/dbraw/zinc/91/34/67/558913467.db2.gz FJFUHVPLTQIKJF-GOSISDBHSA-N -1 3 418.515 2.710 50 0 HFAAHM CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)[N-]OCc2ccccc2)cc1 ZINC000023040079 558993026 /nfs/dbraw/zinc/99/30/26/558993026.db2.gz QENZIFNEMXKBSS-UHFFFAOYSA-N -1 3 404.488 2.538 50 0 HFAAHM Cc1nc2sc([C@H](c3cccc(F)c3)N3CCC4(CC3)OCCO4)c([O-])n2n1 ZINC000023157380 559022242 /nfs/dbraw/zinc/02/22/42/559022242.db2.gz USXMSWMDTSAOLO-HNNXBMFYSA-N -1 3 404.467 2.872 50 0 HFAAHM Cc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000023157730 559022513 /nfs/dbraw/zinc/02/25/13/559022513.db2.gz TVWAQLCFFGXYGA-CQSZACIVSA-N -1 3 405.911 2.745 50 0 HFAAHM Cc1cccc(C)c1NC(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)[O-])C1 ZINC000095352059 559079686 /nfs/dbraw/zinc/07/96/86/559079686.db2.gz IPUUXWAWOANOCS-MOPGFXCFSA-N -1 3 402.539 2.638 50 0 HFAAHM CCCc1ccc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)cc1 ZINC000095380442 559080540 /nfs/dbraw/zinc/08/05/40/559080540.db2.gz QQOSWTDUDHREDU-RTWAWAEBSA-N -1 3 401.551 2.582 50 0 HFAAHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c(C)c1 ZINC000011858082 559262656 /nfs/dbraw/zinc/26/26/56/559262656.db2.gz DCUWZTOPMONNNN-UHFFFAOYSA-N -1 3 422.528 2.788 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc1Cl ZINC000011904496 559266125 /nfs/dbraw/zinc/26/61/25/559266125.db2.gz XTZWBYODQVADOT-UHFFFAOYSA-N -1 3 414.892 2.516 50 0 HFAAHM C[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1ccccc1[O-] ZINC000080329438 560541889 /nfs/dbraw/zinc/54/18/89/560541889.db2.gz KKDFJOBTIHDFNP-CQSZACIVSA-N -1 3 402.882 2.904 50 0 HFAAHM O=C([N-]c1cnccn1)c1nnsc1NC(=O)N1CCCC[C@@H]1c1cccnc1 ZINC000101377070 560793677 /nfs/dbraw/zinc/79/36/77/560793677.db2.gz BFRWPYPWKJJOEN-CYBMUJFWSA-N -1 3 410.463 2.735 50 0 HFAAHM COc1ccc(NCc2cc(=O)n3nc(NCc4ccccc4)[n-]c3n2)c(OC)c1 ZINC000101795750 560801405 /nfs/dbraw/zinc/80/14/05/560801405.db2.gz FEMRPAVNQRURTI-UHFFFAOYSA-N -1 3 406.446 2.659 50 0 HFAAHM COC[C@H](C)CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OC)cc2)ccc1C ZINC000048340302 568440258 /nfs/dbraw/zinc/44/02/58/568440258.db2.gz BVYACIPGDGNKJX-CQSZACIVSA-N -1 3 406.504 2.817 50 0 HFAAHM COc1ccc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCOCC2)cc1OC ZINC000095476010 568630284 /nfs/dbraw/zinc/63/02/84/568630284.db2.gz MNAFNCSCNNPNMY-QGZVFWFLSA-N -1 3 405.476 2.969 50 0 HFAAHM COc1ccccc1OCCN1C[C@H](C(=O)Nc2cc(Cl)ccc2[O-])CC1=O ZINC000096231368 568707194 /nfs/dbraw/zinc/70/71/94/568707194.db2.gz ASSPPMQSXYBXJZ-CYBMUJFWSA-N -1 3 404.850 2.920 50 0 HFAAHM CCS(=O)(=O)[N-]c1ccc(-c2noc([C@@H](C)NC(=O)c3ccccc3)n2)cc1 ZINC000021702519 568741804 /nfs/dbraw/zinc/74/18/04/568741804.db2.gz JIAJSZMCAHGKKV-CYBMUJFWSA-N -1 3 400.460 2.989 50 0 HFAAHM CCS(=O)(=O)[N-]c1ccc(-c2noc([C@H](C)NC(=O)c3ccccc3)n2)cc1 ZINC000021702524 568741824 /nfs/dbraw/zinc/74/18/24/568741824.db2.gz JIAJSZMCAHGKKV-ZDUSSCGKSA-N -1 3 400.460 2.989 50 0 HFAAHM COC(=O)[C@]([O-])(c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)C(F)(F)F ZINC000003028259 568841796 /nfs/dbraw/zinc/84/17/96/568841796.db2.gz NPKTUSVTQPRRHT-QGZVFWFLSA-N -1 3 417.405 2.743 50 0 HFAAHM Cc1cc(=NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)n([C@@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159230 568863139 /nfs/dbraw/zinc/86/31/39/568863139.db2.gz NRZFJAUNXGCXHZ-VQIMIIECSA-N -1 3 403.548 2.914 50 0 HFAAHM COc1ccc(-c2cc(C[N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)on2)cc1 ZINC000001398118 568925841 /nfs/dbraw/zinc/92/58/41/568925841.db2.gz OIJZNZSWYQOBAI-UHFFFAOYSA-N -1 3 401.444 2.787 50 0 HFAAHM Cc1ccc(-n2c(=O)[nH]c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1C ZINC000004060875 568936961 /nfs/dbraw/zinc/93/69/61/568936961.db2.gz XOHWHJVNFRPPHI-HXUWFJFHSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM Cc1ccc(-n2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc1C ZINC000004060875 568936964 /nfs/dbraw/zinc/93/69/64/568936964.db2.gz XOHWHJVNFRPPHI-HXUWFJFHSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)NCCSc1ccc(Cl)cc1 ZINC000012760567 568945057 /nfs/dbraw/zinc/94/50/57/568945057.db2.gz XYACBIYHBGZWAX-UHFFFAOYSA-N -1 3 403.891 2.642 50 0 HFAAHM O=C(NCCNC(=O)[C@@H]1C[C@@H]1c1ccccc1OC(F)(F)F)c1ccc([O-])cc1 ZINC000084502012 568949804 /nfs/dbraw/zinc/94/98/04/568949804.db2.gz ZKZGUAJXZOHZSD-HZPDHXFCSA-N -1 3 408.376 2.941 50 0 HFAAHM O=S(=O)([N-]Cc1ccc(N2CCOCC2)nc1)c1cc(Cl)ccc1Cl ZINC000012944395 569028964 /nfs/dbraw/zinc/02/89/64/569028964.db2.gz LNIUSAKUFTVWMS-UHFFFAOYSA-N -1 3 402.303 2.704 50 0 HFAAHM O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1NC=C[C@]1([O-])C(F)(F)F ZINC000006317284 569040261 /nfs/dbraw/zinc/04/02/61/569040261.db2.gz KUQNOGGMRWLPSE-NSHDSACASA-N -1 3 404.698 2.902 50 0 HFAAHM CCCCC(=O)N1CCCN(c2nc(CN(C)Cc3ccccc3)cc(=O)[n-]2)CC1 ZINC000035926500 569066403 /nfs/dbraw/zinc/06/64/03/569066403.db2.gz XSEGHDVUQARGSW-UHFFFAOYSA-N -1 3 411.550 2.631 50 0 HFAAHM CN(Cc1ccccc1)Cc1cc(=O)[n-]c(N2CCN(Cc3ccccc3)CC2)n1 ZINC000035926941 569066433 /nfs/dbraw/zinc/06/64/33/569066433.db2.gz QRJFXEXSJKUBPH-UHFFFAOYSA-N -1 3 403.530 2.724 50 0 HFAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1N(C)S(C)(=O)=O ZINC000006590782 569068714 /nfs/dbraw/zinc/06/87/14/569068714.db2.gz ZTZMWWMPSQSNCW-UHFFFAOYSA-N -1 3 404.897 2.545 50 0 HFAAHM CCCS(=O)(=O)N1CCC[C@@H]1c1nnc(C(=O)[N-]c2ccc(F)c(F)c2)s1 ZINC000064941257 569124905 /nfs/dbraw/zinc/12/49/05/569124905.db2.gz USDHWRHWCOYZOH-CYBMUJFWSA-N -1 3 416.475 2.945 50 0 HFAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCc1nnc(Cc2cccc(F)c2)[nH]1 ZINC000064969782 569138606 /nfs/dbraw/zinc/13/86/06/569138606.db2.gz XSMGAVZQMJOFJC-UHFFFAOYSA-N -1 3 424.885 2.718 50 0 HFAAHM COc1ccc(NC(=O)c2nnc(C[N-]S(=O)(=O)c3ccccc3C)s2)cc1 ZINC000064991625 569149052 /nfs/dbraw/zinc/14/90/52/569149052.db2.gz QPSCJJJYUROFGE-UHFFFAOYSA-N -1 3 418.500 2.586 50 0 HFAAHM COc1ccc(CC[N-]S(=O)(=O)c2cc(-c3nnc(C)o3)cs2)cc1OC ZINC000065098526 569176782 /nfs/dbraw/zinc/17/67/82/569176782.db2.gz DHSSLZLCXGMRNN-UHFFFAOYSA-N -1 3 409.489 2.645 50 0 HFAAHM COc1ccc([N-]C(=O)c2nc(-c3cn(-c4ccc(C)cc4)nn3)no2)c(OC)c1 ZINC000065236652 569202538 /nfs/dbraw/zinc/20/25/38/569202538.db2.gz LPYGKISAGDUGBR-UHFFFAOYSA-N -1 3 406.402 2.895 50 0 HFAAHM Cc1ccc(Cn2cc(-c3noc(C(=O)[N-]c4ccc5c(c4)OCO5)n3)nn2)cc1 ZINC000065236804 569202696 /nfs/dbraw/zinc/20/26/96/569202696.db2.gz ZQNCCMUWKYITOT-UHFFFAOYSA-N -1 3 404.386 2.666 50 0 HFAAHM Cc1nn(C(F)F)cc1S(=O)(=O)[N-]CCn1nc(C(F)F)cc1C(F)F ZINC000036615126 569206963 /nfs/dbraw/zinc/20/69/63/569206963.db2.gz CXHHOEQGVMACAM-UHFFFAOYSA-N -1 3 405.324 2.637 50 0 HFAAHM CN(Cc1ccsc1)C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000007154241 569226738 /nfs/dbraw/zinc/22/67/38/569226738.db2.gz JXOJDRISVMSUBY-UHFFFAOYSA-N -1 3 411.512 2.921 50 0 HFAAHM C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc([C@H]3CCCO3)o2)cc1 ZINC000239612046 569235746 /nfs/dbraw/zinc/23/57/46/569235746.db2.gz FIKSUQNZHHUHDN-CZUORRHYSA-N -1 3 420.491 2.737 50 0 HFAAHM COCCn1cc(C(=O)Nc2n[n-]c(-c3ccccc3OC)n2)c2ccccc2c1=O ZINC000170625099 569249968 /nfs/dbraw/zinc/24/99/68/569249968.db2.gz BUYZOZBJGPAJFB-UHFFFAOYSA-N -1 3 419.441 2.694 50 0 HFAAHM O=C(c1nnc2ccccc2c1[O-])N1CCO[C@@H](c2ccc(Br)cc2)C1 ZINC000170625166 569249993 /nfs/dbraw/zinc/24/99/93/569249993.db2.gz CYEWFJBSYURIAM-MRXNPFEDSA-N -1 3 414.259 2.899 50 0 HFAAHM CCC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@@H]1c1cccc(O)c1OC ZINC000252499460 569291047 /nfs/dbraw/zinc/29/10/47/569291047.db2.gz SAYXMNFPGONHKZ-QGZVFWFLSA-N -1 3 417.487 2.860 50 0 HFAAHM Cc1cc(NC(=O)CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[n-]2)no1 ZINC000002717994 569322367 /nfs/dbraw/zinc/32/23/67/569322367.db2.gz ITJYCCGRHUUYNB-UHFFFAOYSA-N -1 3 400.395 2.687 50 0 HFAAHM Cc1cc(NC(=O)CSc2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[n-]2)no1 ZINC000002718447 569322451 /nfs/dbraw/zinc/32/24/51/569322451.db2.gz GWZFWMAICIGETH-UHFFFAOYSA-N -1 3 410.459 2.753 50 0 HFAAHM COc1ccc(CCS(=O)(=O)[N-]C[C@@](O)(c2ccsc2)c2ccco2)cc1 ZINC000253473610 569381559 /nfs/dbraw/zinc/38/15/59/569381559.db2.gz WRVRUSNTNJMHSX-LJQANCHMSA-N -1 3 407.513 2.748 50 0 HFAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCC(C(=O)NCC3CCCCC3)CC2)cc1 ZINC000013352924 569411267 /nfs/dbraw/zinc/41/12/67/569411267.db2.gz MMGVZWGAPSXCGO-UHFFFAOYSA-N -1 3 421.563 2.607 50 0 HFAAHM COc1ccccc1-c1nc(NC(=O)[C@H]2CCCN(c3nc(C)cc(C)n3)C2)n[n-]1 ZINC000079479199 569431636 /nfs/dbraw/zinc/43/16/36/569431636.db2.gz DWOBGBBAFLNTJF-HNNXBMFYSA-N -1 3 407.478 2.742 50 0 HFAAHM COc1ccc2cc([C@@H](C)C(=O)OCC(=O)Nc3nnc(SC)[n-]3)ccc2c1 ZINC000008561659 571081913 /nfs/dbraw/zinc/08/19/13/571081913.db2.gz KTAFRTYVMXWKSY-LLVKDONJSA-N -1 3 400.460 2.974 50 0 HFAAHM COc1ccc2cc([C@@H](C)C(=O)OCC(=O)Nc3nc(SC)n[n-]3)ccc2c1 ZINC000008561659 571081914 /nfs/dbraw/zinc/08/19/14/571081914.db2.gz KTAFRTYVMXWKSY-LLVKDONJSA-N -1 3 400.460 2.974 50 0 HFAAHM COc1ccc2cc([C@@H](C)C(=O)OCC(=O)Nc3n[n-]c(SC)n3)ccc2c1 ZINC000008561659 571081915 /nfs/dbraw/zinc/08/19/15/571081915.db2.gz KTAFRTYVMXWKSY-LLVKDONJSA-N -1 3 400.460 2.974 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCc1csc2nc(-c3ccc(F)cc3)nn12 ZINC000008601520 571090331 /nfs/dbraw/zinc/09/03/31/571090331.db2.gz XPLDMFOJXXMELW-UHFFFAOYSA-N -1 3 421.479 2.723 50 0 HFAAHM O=C(N[C@@]1(C(F)(F)F)[N-]C(=O)N(Cc2cccnc2)C1=O)c1ccccc1Cl ZINC000008673013 571100716 /nfs/dbraw/zinc/10/07/16/571100716.db2.gz XFUCJICKAALERA-MRXNPFEDSA-N -1 3 412.755 2.680 50 0 HFAAHM O=C(COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1)NCCCn1ccnc1 ZINC000008791952 571120127 /nfs/dbraw/zinc/12/01/27/571120127.db2.gz UPROLYVYFNZSOR-UHFFFAOYSA-N -1 3 419.437 2.947 50 0 biogenic HFAAHM O=C(COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1)NCCCn1ccnc1 ZINC000008791952 571120130 /nfs/dbraw/zinc/12/01/30/571120130.db2.gz UPROLYVYFNZSOR-UHFFFAOYSA-N -1 3 419.437 2.947 50 0 biogenic HFAAHM C[C@@]1(c2cccc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)c2)NC(=O)[N-]C1=O ZINC000040111245 571169512 /nfs/dbraw/zinc/16/95/12/571169512.db2.gz RLUNOOYRUMDGAU-AVRDEDQJSA-N -1 3 409.442 2.551 50 0 HFAAHM COc1cccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)c1OC ZINC000009086776 571219774 /nfs/dbraw/zinc/21/97/74/571219774.db2.gz NXPTVHLJCHFOBK-DOXZYTNZSA-N -1 3 424.375 2.808 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N[C@@H]1CCCC[C@H]1C ZINC000245380805 571227391 /nfs/dbraw/zinc/22/73/91/571227391.db2.gz MYWXEAVGQMULNC-IOASZLSFSA-N -1 3 410.565 2.689 50 0 HFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(C2CCCCCC2)c1=O ZINC000009319818 571247901 /nfs/dbraw/zinc/24/79/01/571247901.db2.gz HQECRVLCHNZMNR-FQEVSTJZSA-N -1 3 424.501 2.863 50 0 biogenic HFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(C2CCCCCC2)c1[O-] ZINC000009319818 571247903 /nfs/dbraw/zinc/24/79/03/571247903.db2.gz HQECRVLCHNZMNR-FQEVSTJZSA-N -1 3 424.501 2.863 50 0 biogenic HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1ccccc1N(Cc1ccc(F)cc1)C2=O ZINC000009575719 571269611 /nfs/dbraw/zinc/26/96/11/571269611.db2.gz JTWNBWIRISWHRT-HXUWFJFHSA-N -1 3 412.446 2.528 50 0 HFAAHM O=C([N-]n1cnc2c(cnn2-c2ccccc2)c1=O)c1ccccc1Br ZINC000010251165 571298068 /nfs/dbraw/zinc/29/80/68/571298068.db2.gz IOYPADFVDRGCPT-UHFFFAOYSA-N -1 3 410.231 2.729 50 0 HFAAHM COc1ccc(-c2ccc(OCC[N-]S(=O)(=O)c3ccc(F)cc3F)nn2)cc1 ZINC000010324519 571300385 /nfs/dbraw/zinc/30/03/85/571300385.db2.gz LIHIWXVHBAEQSA-UHFFFAOYSA-N -1 3 421.425 2.788 50 0 HFAAHM CCOc1ccc(CC(=O)O[C@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1 ZINC000032668364 520941254 /nfs/dbraw/zinc/94/12/54/520941254.db2.gz XYMJUSDUKZJPDT-CQSZACIVSA-N -1 3 405.472 2.814 50 0 HFAAHM COc1cc(C(=O)N2NC3=C(CCCC3)[C@]2([O-])C(F)(F)F)cc(OC)c1OC ZINC000032117707 522097844 /nfs/dbraw/zinc/09/78/44/522097844.db2.gz ZAGYMEMGJYEJHW-DIFFPNOSSA-N -1 3 402.369 2.965 50 0 biogenic,in-vitro HFAAHM COc1cccc(CNC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)c1 ZINC000032910441 525974146 /nfs/dbraw/zinc/97/41/46/525974146.db2.gz NXMJVVAJBMQQRZ-UHFFFAOYSA-N -1 3 421.482 2.526 50 0 HFAAHM COc1cccc(CNC(=O)c2cc(C(C)C)nc3c2c(=O)[n-]c(=O)n3CC(C)C)c1 ZINC000032060822 526002014 /nfs/dbraw/zinc/00/20/14/526002014.db2.gz XCGRWGHZPRXRSN-UHFFFAOYSA-N -1 3 424.501 2.803 50 0 HFAAHM O=C(Nc1cccc(C(=O)Nc2cc(Cl)ccc2[O-])c1)N[C@@H]1CCS(=O)(=O)C1 ZINC000031816738 527329601 /nfs/dbraw/zinc/32/96/01/527329601.db2.gz QIOJUDNYAQAPHO-CQSZACIVSA-N -1 3 423.878 2.607 50 0 HFAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCCC3)cc2)cc1 ZINC000002879420 557418630 /nfs/dbraw/zinc/41/86/30/557418630.db2.gz PQJICYQNIFRAJJ-UHFFFAOYSA-N -1 3 404.488 2.887 50 0 HFAAHM CSCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)o1 ZINC000002720225 557747059 /nfs/dbraw/zinc/74/70/59/557747059.db2.gz XDUGGMSPYOCLAH-GFCCVEGCSA-N -1 3 410.521 2.606 50 0 HFAAHM COc1ccc(NC2=N[C@H](C(=O)Nc3cc(Cl)ccc3OC)C=C([O-])N2)cc1 ZINC000009190770 557827105 /nfs/dbraw/zinc/82/71/05/557827105.db2.gz OADURVUUNVEPMS-HNNXBMFYSA-N -1 3 402.838 2.652 50 0 HFAAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000008649088 558263384 /nfs/dbraw/zinc/26/33/84/558263384.db2.gz QNSTXYBSFMVVNI-UHFFFAOYSA-N -1 3 420.450 2.855 50 0 HFAAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000008649088 558263387 /nfs/dbraw/zinc/26/33/87/558263387.db2.gz QNSTXYBSFMVVNI-UHFFFAOYSA-N -1 3 420.450 2.855 50 0 HFAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2O1 ZINC000020623924 558394607 /nfs/dbraw/zinc/39/46/07/558394607.db2.gz VVDKMGFLXKRGFV-UHFFFAOYSA-N -1 3 424.497 2.859 50 0 HFAAHM Cc1[nH]c2ccccc2c1[C@@H](C(=O)[O-])N1CCN(CC(=O)Nc2cccc(F)c2)CC1 ZINC000020718255 558402002 /nfs/dbraw/zinc/40/20/02/558402002.db2.gz ARVLTTSXFQKTLK-QFIPXVFZSA-N -1 3 424.476 2.997 50 0 HFAAHM CN1C(=O)Cc2cc(S(=O)(=O)NN=c3[n-]cc(C(F)(F)F)cc3Cl)ccc21 ZINC000012968708 558488596 /nfs/dbraw/zinc/48/85/96/558488596.db2.gz MUSBSAMRWXHEBN-UHFFFAOYSA-N -1 3 420.800 2.578 50 0 HFAAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1)NCCc1ccccc1 ZINC000013523784 558536816 /nfs/dbraw/zinc/53/68/16/558536816.db2.gz VPWYETIRVMJYLO-UHFFFAOYSA-N -1 3 405.483 2.560 50 0 HFAAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1)NCCc1ccccc1 ZINC000013523784 558536819 /nfs/dbraw/zinc/53/68/19/558536819.db2.gz VPWYETIRVMJYLO-UHFFFAOYSA-N -1 3 405.483 2.560 50 0 HFAAHM COc1ccc(-c2cc(=O)[n-]c(N3CCN(c4ccccc4OC)CC3)n2)cc1OC ZINC000013611413 558548446 /nfs/dbraw/zinc/54/84/46/558548446.db2.gz LJDOBXJJFIMDQK-UHFFFAOYSA-N -1 3 422.485 2.789 50 0 HFAAHM CN1C(=O)c2ccc(NC(=O)N3CCC(C(=O)Nc4ccccc4[O-])CC3)cc2C1=O ZINC000024831313 558614888 /nfs/dbraw/zinc/61/48/88/558614888.db2.gz KINPAEQYVYOODK-UHFFFAOYSA-N -1 3 422.441 2.501 50 0 HFAAHM O=C([N-]c1nnc([C@H]2CCCO2)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000010970607 558622179 /nfs/dbraw/zinc/62/21/79/558622179.db2.gz MLEZYEQFBNZJGS-MRXNPFEDSA-N -1 3 420.491 2.738 50 0 HFAAHM O=C([N-]c1nnc([C@@H]2CCCO2)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000010970603 558622192 /nfs/dbraw/zinc/62/21/92/558622192.db2.gz MLEZYEQFBNZJGS-INIZCTEOSA-N -1 3 420.491 2.738 50 0 HFAAHM C[C@H](OC(=O)c1cnn(-c2ccccc2)c1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000025123424 558632229 /nfs/dbraw/zinc/63/22/29/558632229.db2.gz BMHOQGUBHAVMSM-AWEZNQCLSA-N -1 3 413.455 2.672 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)N(C)Cc1nc2ccccc2[nH]1 ZINC000028980919 558708173 /nfs/dbraw/zinc/70/81/73/558708173.db2.gz UYHVUUUYTHWVSP-KRWDZBQOSA-N -1 3 406.533 2.586 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1 ZINC000030020258 558726097 /nfs/dbraw/zinc/72/60/97/558726097.db2.gz XZJVTXUHHGVVHF-ONGXEEELSA-N -1 3 419.425 2.854 50 0 HFAAHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)Nc1ccc(SC2CCCC2)cc1 ZINC000030510459 558731283 /nfs/dbraw/zinc/73/12/83/558731283.db2.gz XBHSTRKLBMANHU-UHFFFAOYSA-N -1 3 424.320 2.973 50 0 HFAAHM COc1ccccc1-n1ncc2c1nc(SCC(=O)OCc1ccccc1)[n-]c2=O ZINC000010613635 558796483 /nfs/dbraw/zinc/79/64/83/558796483.db2.gz SAHJVGLCJJYSPQ-UHFFFAOYSA-N -1 3 422.466 2.953 50 0 HFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)N3CCOCC3)cc2)cc1 ZINC000017087750 558816627 /nfs/dbraw/zinc/81/66/27/558816627.db2.gz LKOOSUCXLCRDPA-UHFFFAOYSA-N -1 3 407.517 2.525 50 0 HFAAHM C[C@@H]([N-]S(=O)(=O)c1cc(F)ccc1F)c1cc(F)ccc1N1CCN(C)CC1 ZINC000060358027 558869492 /nfs/dbraw/zinc/86/94/92/558869492.db2.gz FAOJKAWVJNIKBA-CYBMUJFWSA-N -1 3 413.465 2.895 50 0 HFAAHM COC(=O)c1ccc(C(F)(F)F)cc1[N-]C(=O)c1ccc(S(=O)(=O)N(C)C)o1 ZINC000058440078 558927387 /nfs/dbraw/zinc/92/73/87/558927387.db2.gz REDOSFRIIFLIMJ-UHFFFAOYSA-N -1 3 420.365 2.588 50 0 HFAAHM Cc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000023156940 559021947 /nfs/dbraw/zinc/02/19/47/559021947.db2.gz NUCMDPKOGVLIRF-CQSZACIVSA-N -1 3 405.911 2.745 50 0 HFAAHM CN1CCN([C@H]2CCN(c3ncc(Cl)cc3Cl)C[C@H]2CCC(=O)[O-])CC1 ZINC000095378206 559080618 /nfs/dbraw/zinc/08/06/18/559080618.db2.gz KFKCLDYEJPODDK-CJNGLKHVSA-N -1 3 401.338 2.696 50 0 HFAAHM COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1[O-] ZINC000100325173 559134093 /nfs/dbraw/zinc/13/40/93/559134093.db2.gz PUFISAVEJSMAPV-NVNXTCNLSA-N -1 3 415.833 2.894 50 0 HFAAHM O=C([N-]c1cnccn1)c1nnsc1NC(=O)N1CCCC[C@H]1c1cccnc1 ZINC000033436067 559192499 /nfs/dbraw/zinc/19/24/99/559192499.db2.gz BFRWPYPWKJJOEN-ZDUSSCGKSA-N -1 3 410.463 2.735 50 0 HFAAHM CC1CCC2(CC1)NC(=O)N([N-]C(=O)COc1cc(Cl)ccc1Cl)C2=O ZINC000004956125 559216606 /nfs/dbraw/zinc/21/66/06/559216606.db2.gz SNBFWNICNRBCJL-UHFFFAOYSA-N -1 3 400.262 2.904 50 0 HFAAHM O=S(=O)([N-]c1ccc(N2CCCS2(=O)=O)cc1)c1ccc2c(c1)CCCC2 ZINC000005075428 559240913 /nfs/dbraw/zinc/24/09/13/559240913.db2.gz UAYXCIXIQREINI-UHFFFAOYSA-N -1 3 406.529 2.906 50 0 HFAAHM COc1ccc(NC(=O)[C@@H](C)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000011719593 559255044 /nfs/dbraw/zinc/25/50/44/559255044.db2.gz FIJGKAGLHSRFOJ-CQSZACIVSA-N -1 3 423.560 2.527 50 0 HFAAHM Cc1cc(C)cc([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1 ZINC000011858125 559262737 /nfs/dbraw/zinc/26/27/37/559262737.db2.gz IEKKANOBKIECOM-UHFFFAOYSA-N -1 3 422.528 2.788 50 0 HFAAHM O=c1[nH]c(=O)n(-c2ccccc2Cl)c([O-])c1[C@@H]1NCCc2c3ccccc3[nH]c21 ZINC000100758512 559264445 /nfs/dbraw/zinc/26/44/45/559264445.db2.gz IWVPSWPFEBJCCP-SFHVURJKSA-N -1 3 408.845 2.601 50 0 biogenic HFAAHM O=C(COC(=O)c1ccc([O-])cc1O)Nc1ccnn1Cc1cccc(Cl)c1 ZINC000011872245 559264814 /nfs/dbraw/zinc/26/48/14/559264814.db2.gz KMLRANVRZPUKGG-UHFFFAOYSA-N -1 3 401.806 2.792 50 0 HFAAHM O=c1[nH]c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c(=O)n1-c1ccc(Cl)cc1 ZINC000100769970 559265178 /nfs/dbraw/zinc/26/51/78/559265178.db2.gz XUXXIFTTYWPWFA-SFHVURJKSA-N -1 3 408.845 2.601 50 0 biogenic HFAAHM O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c([O-])c1[C@@H]1NCCc2c3ccccc3[nH]c21 ZINC000100769970 559265179 /nfs/dbraw/zinc/26/51/79/559265179.db2.gz XUXXIFTTYWPWFA-SFHVURJKSA-N -1 3 408.845 2.601 50 0 biogenic HFAAHM COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(Br)c1[O-] ZINC000013563266 559286638 /nfs/dbraw/zinc/28/66/38/559286638.db2.gz PAEKELPDGJTZKW-RIYZIHGNSA-N -1 3 403.257 2.934 50 0 HFAAHM CC[C@H](CO)[N-]S(=O)(=O)c1cc(C)c(Br)cc1Br ZINC000054363423 560555679 /nfs/dbraw/zinc/55/56/79/560555679.db2.gz XBHDZHLKUTZHMK-MRVPVSSYSA-N -1 3 401.120 2.569 50 0 HFAAHM O=S(=O)([N-]CCCn1ccnc1)c1cc(Br)ccc1Br ZINC000008714567 560756064 /nfs/dbraw/zinc/75/60/64/560756064.db2.gz LJFNBGWDGSAJAY-UHFFFAOYSA-N -1 3 423.130 2.777 50 0 HFAAHM O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[n-]1)N1CCCCCC1 ZINC000018202589 560783889 /nfs/dbraw/zinc/78/38/89/560783889.db2.gz IKRZUHAGIVWGDY-UHFFFAOYSA-N -1 3 401.467 2.743 50 0 HFAAHM COC(=O)c1c(C)c(C)sc1-n1c([O-])c2onc(-c3ccc(F)cc3)c2c1O ZINC000101195736 560789209 /nfs/dbraw/zinc/78/92/09/560789209.db2.gz KIYVUJUGSROBIH-HIFRSBDPSA-N -1 3 402.403 2.583 50 0 HFAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(c3ccc(F)cc3)=NOC2=C1[O-] ZINC000101195736 560789210 /nfs/dbraw/zinc/78/92/10/560789210.db2.gz KIYVUJUGSROBIH-HIFRSBDPSA-N -1 3 402.403 2.583 50 0 HFAAHM O=c1[n-]c(-c2cnccn2)nc2c1CCN(Cc1ccc(OC(F)(F)F)cc1)CC2 ZINC000057774543 560808589 /nfs/dbraw/zinc/80/85/89/560808589.db2.gz WDCPOPBMAYLGDW-UHFFFAOYSA-N -1 3 417.391 2.726 50 0 HFAAHM COC(=O)c1c(C)c(C)sc1-n1c([O-])c2onc(-c3ccc(F)cc3)c2c1O ZINC000103526915 560842937 /nfs/dbraw/zinc/84/29/37/560842937.db2.gz KIYVUJUGSROBIH-ZFWWWQNUSA-N -1 3 402.403 2.583 50 0 HFAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(c3ccc(F)cc3)=NOC2=C1[O-] ZINC000103526915 560842939 /nfs/dbraw/zinc/84/29/39/560842939.db2.gz KIYVUJUGSROBIH-ZFWWWQNUSA-N -1 3 402.403 2.583 50 0 HFAAHM O=C(COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1)NCCc1c[nH]cn1 ZINC000012296962 568462591 /nfs/dbraw/zinc/46/25/91/568462591.db2.gz RWVIFNZOZRSFNK-UHFFFAOYSA-N -1 3 405.410 2.626 50 0 biogenic HFAAHM O=C(COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1)NCCc1c[nH]cn1 ZINC000012296962 568462593 /nfs/dbraw/zinc/46/25/93/568462593.db2.gz RWVIFNZOZRSFNK-UHFFFAOYSA-N -1 3 405.410 2.626 50 0 biogenic HFAAHM O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)NCc1ccccc1F ZINC000007154271 568472676 /nfs/dbraw/zinc/47/26/76/568472676.db2.gz ZNBXANXBSCZLMH-UHFFFAOYSA-N -1 3 409.446 2.656 50 0 HFAAHM O=C(NCc1ccc2c(c1)OCO2)C(=C([O-])c1ccccc1)n1cc(Cl)ccc1=O ZINC000000819382 568496897 /nfs/dbraw/zinc/49/68/97/568496897.db2.gz WVIIQPNQNGZPPP-FQEVSTJZSA-N -1 3 424.840 2.971 50 0 HFAAHM COC(=O)c1ccc(Cl)cc1S(=O)(=O)[N-][C@@]1(C)CCCC[C@@H]1C(=O)OC ZINC000095443823 568611229 /nfs/dbraw/zinc/61/12/29/568611229.db2.gz AMUOGDQITOEZDH-DYVFJYSZSA-N -1 3 403.884 2.527 50 0 HFAAHM CCOC(=O)c1c(-c2ccc(F)cc2)csc1[N-]C(=O)C(=O)N[C@H](CC)CO ZINC000095461265 568620633 /nfs/dbraw/zinc/62/06/33/568620633.db2.gz HHJSUFNVRGZHRB-CYBMUJFWSA-N -1 3 408.451 2.557 50 0 HFAAHM COc1cc([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OC(=O)c1ccco1 ZINC000020895754 568648849 /nfs/dbraw/zinc/64/88/49/568648849.db2.gz MVVJCBGNKKHKLZ-INIZCTEOSA-N -1 3 403.416 2.508 50 0 HFAAHM CC[C@H](C)n1c([O-])c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=S ZINC000001322742 568680539 /nfs/dbraw/zinc/68/05/39/568680539.db2.gz MWTJQNDRKHIUGV-BONVTDFDSA-N -1 3 419.503 2.523 50 0 biogenic HFAAHM COCCOC(=O)c1sc2[n-]c(CN3CCc4sccc4C3)nc(=O)c2c1C ZINC000021418879 568701989 /nfs/dbraw/zinc/70/19/89/568701989.db2.gz BIMUNAPBIHWXBV-UHFFFAOYSA-N -1 3 419.528 2.716 50 0 HFAAHM C[C@@H](C(=O)Nc1ccccc1F)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000024988917 568711323 /nfs/dbraw/zinc/71/13/23/568711323.db2.gz YXSPZSURVSMUBT-ZDUSSCGKSA-N -1 3 411.524 2.657 50 0 HFAAHM Cc1cc2c(nc(C)n([N-]C(=O)Cn3nc(C(F)F)c(Cl)c3C)c2=O)s1 ZINC000002779032 568808219 /nfs/dbraw/zinc/80/82/19/568808219.db2.gz BUPCJELHWIYNEI-UHFFFAOYSA-N -1 3 401.826 2.941 50 0 HFAAHM CC1CCN(C(=O)CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[n-]2)CC1 ZINC000005865854 568827033 /nfs/dbraw/zinc/82/70/33/568827033.db2.gz HIKDZTNLFVUNOT-UHFFFAOYSA-N -1 3 401.467 2.599 50 0 HFAAHM CCn1c(=O)[n-]c(=O)c2cc(C(=O)Nc3ccc4nc(SC)sc4c3)cnc21 ZINC000012739470 568926634 /nfs/dbraw/zinc/92/66/34/568926634.db2.gz NOYQEIRUNIVGNT-UHFFFAOYSA-N -1 3 413.484 2.689 50 0 HFAAHM COc1ccccc1CNC(=O)[C@@H](C)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000012754029 568942160 /nfs/dbraw/zinc/94/21/60/568942160.db2.gz PDTPOJGFEWVHBX-MRXNPFEDSA-N -1 3 411.502 2.756 50 0 HFAAHM CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc2sccc2c(=O)[n-]1 ZINC000008456949 569004071 /nfs/dbraw/zinc/00/40/71/569004071.db2.gz NQOJWWQRIBCCGQ-UHFFFAOYSA-N -1 3 403.485 2.854 50 0 HFAAHM COc1ccccc1NC(=O)[C@@H](C)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000012822022 569005856 /nfs/dbraw/zinc/00/58/56/569005856.db2.gz UDTYVQFVRKZTHE-CQSZACIVSA-N -1 3 423.560 2.527 50 0 HFAAHM COc1ccc(OC)c([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)c1 ZINC000000921351 569033126 /nfs/dbraw/zinc/03/31/26/569033126.db2.gz ZVFKOTDNFKCGQE-JTDSTZFVSA-N -1 3 424.375 2.808 50 0 HFAAHM O=S(=O)([N-]C[C@@H](OCCO)c1cccs1)c1ccc(Br)s1 ZINC000575620965 569038859 /nfs/dbraw/zinc/03/88/59/569038859.db2.gz NENUFMVDXHYTRA-SECBINFHSA-N -1 3 412.352 2.601 50 0 HFAAHM O=C([N-]c1ccc(F)cc1F)c1nnc(CNS(=O)(=O)c2ccccc2)s1 ZINC000064991805 569148176 /nfs/dbraw/zinc/14/81/76/569148176.db2.gz SWZAZRAOLDAOAF-UHFFFAOYSA-N -1 3 410.427 2.547 50 0 HFAAHM Cc1ccc(NC(=O)c2nnc(C[N-]S(=O)(=O)c3ccc(C)cc3)s2)cc1 ZINC000064991588 569149046 /nfs/dbraw/zinc/14/90/46/569149046.db2.gz RWZPZVZQJVBNQM-UHFFFAOYSA-N -1 3 402.501 2.886 50 0 HFAAHM O=C(c1nnc(-c2csc(S(=O)(=O)[N-]C3CCCC3)c2)o1)N1CCCCC1 ZINC000065098917 569176905 /nfs/dbraw/zinc/17/69/05/569176905.db2.gz YUOABKLOGGNTPS-UHFFFAOYSA-N -1 3 410.521 2.645 50 0 HFAAHM Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)c(C)c1 ZINC000007428086 569238539 /nfs/dbraw/zinc/23/85/39/569238539.db2.gz NTTVJRPTNCBCMK-UHFFFAOYSA-N -1 3 417.512 2.965 50 0 HFAAHM CCOC(=O)C[C@@H](c1c[nH]nc1-c1ccc(Cl)cc1)c1oc(CO)cc(=O)c1[O-] ZINC000071287668 569252346 /nfs/dbraw/zinc/25/23/46/569252346.db2.gz ZGUSBALTGSEPKN-AWEZNQCLSA-N -1 3 418.833 2.966 50 0 HFAAHM Cc1ccc(C)c(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)c1 ZINC000017029354 569272140 /nfs/dbraw/zinc/27/21/40/569272140.db2.gz NPDZBMGCVXUPHH-FQEVSTJZSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM Cc1ccc(C)c(-n2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)c1 ZINC000017029354 569272142 /nfs/dbraw/zinc/27/21/42/569272142.db2.gz NPDZBMGCVXUPHH-FQEVSTJZSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM CCS(=O)(=O)N1CCc2ccc([N-]S(=O)(=O)c3ccc(F)cc3C)cc2C1 ZINC000008840387 571123326 /nfs/dbraw/zinc/12/33/26/571123326.db2.gz RDDZNMJSWSGYRK-UHFFFAOYSA-N -1 3 412.508 2.643 50 0 HFAAHM O=C1[N-]C(=O)c2cc(-c3ccc(/C=c4\sc5nc6ccccc6n5c4=O)o3)ccc21 ZINC000008863506 571128868 /nfs/dbraw/zinc/12/88/68/571128868.db2.gz CQPPBEGREBYIDO-ZDLGFXPLSA-N -1 3 413.414 2.601 50 0 HFAAHM CCOC([O-])=NC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1 ZINC000008881477 571140229 /nfs/dbraw/zinc/14/02/29/571140229.db2.gz AUKMZMLTFTUKFM-UHFFFAOYSA-N -1 3 417.535 2.677 50 0 HFAAHM CCOC(=O)[N-]C(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1 ZINC000008881477 571140231 /nfs/dbraw/zinc/14/02/31/571140231.db2.gz AUKMZMLTFTUKFM-UHFFFAOYSA-N -1 3 417.535 2.677 50 0 HFAAHM C[C@]1(c2cccc(NC(=O)COc3cccc(Br)c3)c2)NC(=O)[N-]C1=O ZINC000040110871 571168975 /nfs/dbraw/zinc/16/89/75/571168975.db2.gz ZGMKKFMEGFUOEH-GOSISDBHSA-N -1 3 418.247 2.521 50 0 HFAAHM Cc1ccc2cc(COC(=O)Cn3[n-]c(=O)c4ccccc4c3=O)c(Cl)nc2c1 ZINC000009032315 571212712 /nfs/dbraw/zinc/21/27/12/571212712.db2.gz SUKOLQLTRVCVQN-UHFFFAOYSA-N -1 3 409.829 2.943 50 0 HFAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)Nc3ccc(Cn4cncn4)cc3)cc2O1 ZINC000009410585 571255844 /nfs/dbraw/zinc/25/58/44/571255844.db2.gz KYAFFPKQCJXRDT-UHFFFAOYSA-N -1 3 422.441 2.793 50 0 HFAAHM O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)NCCc1ccccc1 ZINC000009621881 571274192 /nfs/dbraw/zinc/27/41/92/571274192.db2.gz SUIQDMRWXFMDLP-UHFFFAOYSA-N -1 3 405.483 2.560 50 0 HFAAHM COC(=O)c1sc2ccccc2c1S(=O)(=O)[N-]Cc1ccc2c(c1)OCO2 ZINC000009646547 571276556 /nfs/dbraw/zinc/27/65/56/571276556.db2.gz JITUOXGZHNXFHM-UHFFFAOYSA-N -1 3 405.453 2.895 50 0 HFAAHM O=c1ccc(-c2ccccc2)nn1CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000009660996 571277536 /nfs/dbraw/zinc/27/75/36/571277536.db2.gz CEMSUVWMADBUFQ-UHFFFAOYSA-N -1 3 423.416 2.908 50 0 HFAAHM O=c1ccc(-c2ccc(F)cc2)nn1CC[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000009844627 571288063 /nfs/dbraw/zinc/28/80/63/571288063.db2.gz OQKSHCMFAUXSAU-UHFFFAOYSA-N -1 3 413.883 2.743 50 0 HFAAHM CCN(CC)C(=O)c1sc2[n-]c(=O)n(-c3ccc(OC)cc3OC)c(=O)c2c1C ZINC000071328552 571292665 /nfs/dbraw/zinc/29/26/65/571292665.db2.gz HBDTZVYKOMPWKU-UHFFFAOYSA-N -1 3 417.487 2.548 50 0 HFAAHM Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000010393748 571301949 /nfs/dbraw/zinc/30/19/49/571301949.db2.gz XBCHJPLHMQXSSN-UHFFFAOYSA-N -1 3 412.515 2.850 50 0 HFAAHM COC(=O)c1sccc1S(=O)(=O)[N-]C[C@H](c1cn(C)c2ccccc12)N(C)C ZINC000077171691 571311849 /nfs/dbraw/zinc/31/18/49/571311849.db2.gz NFYHHODWWBOBID-MRXNPFEDSA-N -1 3 421.544 2.608 50 0 HFAAHM COc1ccccc1CC[N-]S(=O)(=O)[C@@H]1CON(C)[C@@H]1c1cccc(Cl)c1 ZINC000034738784 571316558 /nfs/dbraw/zinc/31/65/58/571316558.db2.gz PDNYKFSONLOBFM-RTBURBONSA-N -1 3 410.923 2.797 50 0 HFAAHM Cc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)c2nc([O-])cs2)cc1 ZINC000003324437 132264615 /nfs/dbraw/zinc/26/46/15/132264615.db2.gz MDDMZXQIKYBTES-UHFFFAOYSA-N -1 3 408.527 2.780 50 0 HFAAHM O=S(=O)([N-]Cc1ccc(N2CCOCC2)nc1)c1ccc(Cl)c(Cl)c1 ZINC000012783896 132367180 /nfs/dbraw/zinc/36/71/80/132367180.db2.gz YJZYHBKAIVITLI-UHFFFAOYSA-N -1 3 402.303 2.704 50 0 HFAAHM CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)NCCc3ccc(F)cc3)cc(C3CC3)nc21 ZINC000032060219 519483343 /nfs/dbraw/zinc/48/33/43/519483343.db2.gz LKHIQLYTMVPMIY-UHFFFAOYSA-N -1 3 424.476 2.730 50 0 HFAAHM CCN(C(=O)CN1CCC([N-]S(=O)(=O)c2cccs2)CC1)c1ccccc1C ZINC000032865335 519911452 /nfs/dbraw/zinc/91/14/52/519911452.db2.gz DPYUHOAXHPHVEP-UHFFFAOYSA-N -1 3 421.588 2.852 50 0 HFAAHM Cn1c(=O)[n-]c(=O)c2cc(C(=O)Nc3ccc(SCc4cccnc4)cc3)cnc21 ZINC000032908425 527021133 /nfs/dbraw/zinc/02/11/33/527021133.db2.gz YKVIMSLDCRWDAY-UHFFFAOYSA-N -1 3 419.466 2.561 50 0 HFAAHM CN1CCN2c3ccccc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)[C@@H]2C1 ZINC000008974465 536428198 /nfs/dbraw/zinc/42/81/98/536428198.db2.gz ZCGAAJZZWYCMKO-PGRDOPGGSA-N -1 3 408.433 2.612 50 0 HFAAHM Cc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1 ZINC000001165274 557220220 /nfs/dbraw/zinc/22/02/20/557220220.db2.gz DRKKCBWWDUYYQG-UHFFFAOYSA-N -1 3 400.913 2.927 50 0 HFAAHM COc1cc(OC)cc([C@@H]2[C@H](S(=O)(=O)[N-][C@@H](C)c3ccccc3)CON2C)c1 ZINC000034738721 557448698 /nfs/dbraw/zinc/44/86/98/557448698.db2.gz PJZARMGCMNKKRU-VHKYSDTDSA-N -1 3 406.504 2.671 50 0 HFAAHM Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3ccc(Br)cc3F)ccc21 ZINC000004810367 557600172 /nfs/dbraw/zinc/60/01/72/557600172.db2.gz REZALOGIYYCXLH-UHFFFAOYSA-N -1 3 401.213 2.834 50 0 HFAAHM CCOC(=O)C1CCN(Cc2cc(I)c([O-])c(OC)c2)CC1 ZINC000004987583 557621609 /nfs/dbraw/zinc/62/16/09/557621609.db2.gz WALFCHXJMVQWKP-UHFFFAOYSA-N -1 3 419.259 2.781 50 0 HFAAHM O=C([N-]c1ncn(Cc2ccc(F)cc2)n1)c1cc2ncc(Br)cn2n1 ZINC000002793499 557764875 /nfs/dbraw/zinc/76/48/75/557764875.db2.gz JQOSXKOWBDVIKE-UHFFFAOYSA-N -1 3 416.214 2.523 50 0 HFAAHM CCc1cc(-c2n[nH]cc2-c2nc(C)cs2)c([O-])cc1O[C@@H](C)C(=O)NCCO ZINC000009242653 557832320 /nfs/dbraw/zinc/83/23/20/557832320.db2.gz VUQGYUOBAQQVKK-LBPRGKRZSA-N -1 3 416.503 2.652 50 0 HFAAHM CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(Br)c1[O-] ZINC000009262485 557833637 /nfs/dbraw/zinc/83/36/37/557833637.db2.gz BQZNGDMQPHAKCK-IZZDOVSWSA-N -1 3 416.249 2.763 50 0 HFAAHM CCc1nc2sc([C@H](c3cccc(Cl)c3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853717 557840459 /nfs/dbraw/zinc/84/04/59/557840459.db2.gz GTZRFXAMIBYTLU-HNNXBMFYSA-N -1 3 419.938 2.999 50 0 HFAAHM Cc1cc2c(nc(C)n([N-]C(=O)[C@@H](C)n3ncc(Br)c3C)c2=O)s1 ZINC000020616391 558392943 /nfs/dbraw/zinc/39/29/43/558392943.db2.gz ZGUAMVFQTUAWJB-SECBINFHSA-N -1 3 410.297 2.674 50 0 HFAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F)NCCc1ccccc1 ZINC000021004886 558428616 /nfs/dbraw/zinc/42/86/16/558428616.db2.gz WBBJWRDPUZTWHR-UHFFFAOYSA-N -1 3 400.422 2.733 50 0 HFAAHM CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccccc1[O-] ZINC000004384530 558482355 /nfs/dbraw/zinc/48/23/55/558482355.db2.gz QJLCJAATFMOOFQ-UHFFFAOYSA-N -1 3 410.459 2.571 50 0 HFAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N1CCC(c2c[nH]c3ccccc32)CC1 ZINC000010882089 558537603 /nfs/dbraw/zinc/53/76/03/558537603.db2.gz RBTJSTXKNPNOAL-UHFFFAOYSA-N -1 3 402.454 2.990 50 0 HFAAHM O=S(=O)([N-]C[C@H](c1ccco1)S(=O)(=O)c1cccs1)c1cccs1 ZINC000004519415 558633219 /nfs/dbraw/zinc/63/32/19/558633219.db2.gz YHPHQPAMQUEPIE-GFCCVEGCSA-N -1 3 403.528 2.896 50 0 HFAAHM Cc1cc([N-]C(=O)[C@H](C)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)on1 ZINC000026609171 558663491 /nfs/dbraw/zinc/66/34/91/558663491.db2.gz JRDGNFWHEVHMJV-ZDUSSCGKSA-N -1 3 410.396 2.787 50 0 HFAAHM COc1ccccc1[C@@H](C)NC(=O)CN1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000015045334 558704330 /nfs/dbraw/zinc/70/43/30/558704330.db2.gz DTEFJXSHHYIVHF-MRXNPFEDSA-N -1 3 411.502 2.929 50 0 HFAAHM O=C(N[C@@]1(C(F)(F)F)[N-]C(=O)N(Cc2ccco2)C1=O)c1ccccc1Cl ZINC000004581096 558767195 /nfs/dbraw/zinc/76/71/95/558767195.db2.gz OBXOORBZEYLYSC-OAHLLOKOSA-N -1 3 401.728 2.878 50 0 HFAAHM Cc1ccc(Nc2nc(-c3cnc(N4CCN(C)CC4)nc3C)cc(=O)[n-]2)cc1C ZINC000036235659 558798510 /nfs/dbraw/zinc/79/85/10/558798510.db2.gz VJFFTXBBHOIITE-UHFFFAOYSA-N -1 3 405.506 2.648 50 0 HFAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)[C@H](c2cccs2)C1 ZINC000072314746 558849067 /nfs/dbraw/zinc/84/90/67/558849067.db2.gz CXFPHNWHUOQRCR-HNNXBMFYSA-N -1 3 413.546 2.620 50 0 HFAAHM Cc1nnnn1-c1ccc(F)c([N-]S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1 ZINC000060376669 558942368 /nfs/dbraw/zinc/94/23/68/558942368.db2.gz PWVQAPLYYZHTAN-UHFFFAOYSA-N -1 3 417.344 2.809 50 0 HFAAHM COc1ccc([C@H](c2sc3nc(C)nn3c2[O-])N2CCC3(CC2)OCCO3)cc1 ZINC000023157284 559022232 /nfs/dbraw/zinc/02/22/32/559022232.db2.gz JIYCKLDLJJHVFE-MRXNPFEDSA-N -1 3 416.503 2.742 50 0 HFAAHM [O-]c1ccc(Cl)c(CN2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c1Cl ZINC000091269911 559070733 /nfs/dbraw/zinc/07/07/33/559070733.db2.gz VGIVPDRZNUBMNO-PBHICJAKSA-N -1 3 403.350 2.994 50 0 HFAAHM COc1ccc(-c2noc([C@H](C)[N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1 ZINC000004998194 559225747 /nfs/dbraw/zinc/22/57/47/559225747.db2.gz GTUUKAOKHQWSQW-LBPRGKRZSA-N -1 3 416.459 2.743 50 0 HFAAHM O=c1ccc(-c2ccc(F)cc2)nn1CCC[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000011738581 559256316 /nfs/dbraw/zinc/25/63/16/559256316.db2.gz UKENUYZTAWXKRI-UHFFFAOYSA-N -1 3 423.416 2.696 50 0 HFAAHM O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCc1nc2ccsc2c(=O)[n-]1 ZINC000005174123 559288378 /nfs/dbraw/zinc/28/83/78/559288378.db2.gz SUTBNEJEROBDIF-UHFFFAOYSA-N -1 3 415.515 2.751 50 0 HFAAHM CC/N=c1\nc(NCC)nc2n1[C@](O)([N-]c1cc(Cl)ccc1Cl)CS2 ZINC000102916217 560835352 /nfs/dbraw/zinc/83/53/52/560835352.db2.gz MJKKSEKDPULKOW-OAHLLOKOSA-N -1 3 401.323 2.758 50 0 HFAAHM COCCC[N-]S(=O)(=O)[C@H]1CON(C)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000105050329 560860807 /nfs/dbraw/zinc/86/08/07/560860807.db2.gz PUMHCLSMSXWLLH-LEWJYISDSA-N -1 3 420.531 2.508 50 0 HFAAHM CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(C(F)(F)F)cc1)CC(=O)N2 ZINC000046073921 568426610 /nfs/dbraw/zinc/42/66/10/568426610.db2.gz RHPKIGFYCVMBJW-SNVBAGLBSA-N -1 3 412.393 2.965 50 0 HFAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CC1(c2cccs2)CCOCC1 ZINC000049521416 568452329 /nfs/dbraw/zinc/45/23/29/568452329.db2.gz OGYVATWMUVMJAH-UHFFFAOYSA-N -1 3 401.531 2.623 50 0 HFAAHM Cc1ccc(NC(=O)C[N-]S(=O)(=O)c2ccc(Br)s2)cc1F ZINC000006818516 568459592 /nfs/dbraw/zinc/45/95/92/568459592.db2.gz WFGZCCMCTUAMSW-UHFFFAOYSA-N -1 3 407.286 2.875 50 0 HFAAHM CCOC(=O)c1nnc(C2CCN(C(=O)CCc3ccccc3OCC)CC2)[n-]1 ZINC000225530764 568647694 /nfs/dbraw/zinc/64/76/94/568647694.db2.gz JBXYBXXAINFJRF-UHFFFAOYSA-N -1 3 400.479 2.719 50 0 HFAAHM CCOC(=O)c1nc(C2CCN(C(=O)CCc3ccccc3OCC)CC2)n[n-]1 ZINC000225530764 568647696 /nfs/dbraw/zinc/64/76/96/568647696.db2.gz JBXYBXXAINFJRF-UHFFFAOYSA-N -1 3 400.479 2.719 50 0 HFAAHM O=C1CCCN1CCC[N-]S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000020977689 568653855 /nfs/dbraw/zinc/65/38/55/568653855.db2.gz YQMYHOXXXBHAQH-UHFFFAOYSA-N -1 3 423.438 2.713 50 0 HFAAHM CN(C)[C@H](C[N-]S(=O)(=O)c1ccc(Br)nc1)c1cccc(F)c1 ZINC000225832793 568679220 /nfs/dbraw/zinc/67/92/20/568679220.db2.gz QHXCJVMKMBIUGZ-CQSZACIVSA-N -1 3 402.289 2.564 50 0 HFAAHM C[C@H]1CCCCN1C(=O)CSc1nc(-c2ccc(F)cc2)nc2cc(=O)[n-]n21 ZINC000021537259 568712308 /nfs/dbraw/zinc/71/23/08/568712308.db2.gz KMRUTIZHJZMEAP-LBPRGKRZSA-N -1 3 401.467 2.717 50 0 HFAAHM O=C(N[C@H](Cn1c([O-])coc1=O)c1ccccc1)c1ccc(Br)cc1 ZINC000225636794 568777778 /nfs/dbraw/zinc/77/77/78/568777778.db2.gz IMQBIJARWCLCIN-OAHLLOKOSA-N -1 3 403.232 2.899 50 0 HFAAHM Cc1ccc(-n2ncc3c2nc(SCC(=O)NCc2ccco2)[n-]c3=O)cc1C ZINC000002718072 568802721 /nfs/dbraw/zinc/80/27/21/568802721.db2.gz GIQAAWCDSUDTOT-UHFFFAOYSA-N -1 3 409.471 2.727 50 0 HFAAHM CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ncccc3[O-])CC2)cc1 ZINC000012527146 568843430 /nfs/dbraw/zinc/84/34/30/568843430.db2.gz WXCTWALSHWGXQX-UHFFFAOYSA-N -1 3 403.504 2.950 50 0 HFAAHM O=C(C[C@@H]([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccco1)NC1CC1 ZINC000003032747 568845176 /nfs/dbraw/zinc/84/51/76/568845176.db2.gz IEIKFQGXDRRTEE-CQSZACIVSA-N -1 3 413.293 2.730 50 0 HFAAHM O=C(NCC[N-]S(=O)(=O)c1ccc(F)c(F)c1)c1ccc(Cl)c(Cl)c1 ZINC000030372787 568862763 /nfs/dbraw/zinc/86/27/63/568862763.db2.gz GSPSOFJMYVQVSY-UHFFFAOYSA-N -1 3 409.241 2.980 50 0 HFAAHM Cc1cc(=NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159228 568863196 /nfs/dbraw/zinc/86/31/96/568863196.db2.gz NRZFJAUNXGCXHZ-LPHOPBHVSA-N -1 3 403.548 2.914 50 0 HFAAHM O=S(=O)([N-]c1ccc(F)c(F)c1F)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000003581383 568863584 /nfs/dbraw/zinc/86/35/84/568863584.db2.gz UGODGKOVRGYTAV-UHFFFAOYSA-N -1 3 420.434 2.689 50 0 HFAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccc(F)cc1 ZINC000012848341 569010289 /nfs/dbraw/zinc/01/02/89/569010289.db2.gz CYBLMIWKOVTWDO-NSHDSACASA-N -1 3 404.385 2.828 50 0 HFAAHM Cc1ccc([O-])c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1 ZINC000012865387 569012105 /nfs/dbraw/zinc/01/21/05/569012105.db2.gz DHIZSSIWRXIPJG-UHFFFAOYSA-N -1 3 414.527 2.726 50 0 HFAAHM COC(=O)c1sccc1S(=O)(=O)[N-]C[C@@H](c1cc2ccccc2o1)N(C)C ZINC000575620385 569038866 /nfs/dbraw/zinc/03/88/66/569038866.db2.gz KEGMVISSCOPLMJ-ZDUSSCGKSA-N -1 3 408.501 2.862 50 0 HFAAHM CN(C)S(=O)(=O)c1ccc(-c2nnc([N-]C(=O)c3cc4ccccc4o3)o2)cc1 ZINC000035590078 569045359 /nfs/dbraw/zinc/04/53/59/569045359.db2.gz WPECWELVLWVHHC-UHFFFAOYSA-N -1 3 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50 0 HFAAHM COCCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2)CC1 ZINC000033274623 558764309 /nfs/dbraw/zinc/76/43/09/558764309.db2.gz UMMSQHUWGFDICO-UHFFFAOYSA-N -1 3 402.516 2.898 50 0 HFAAHM COC(=O)c1ccc([N-]S(=O)(=O)c2c[nH]c3ncccc23)c(Br)c1 ZINC000072306281 558765467 /nfs/dbraw/zinc/76/54/67/558765467.db2.gz QRLCBMQQJMBZNK-UHFFFAOYSA-N -1 3 410.249 2.913 50 0 HFAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2nn(C)c(C(F)(F)F)c2Br)N1 ZINC000017093429 558821999 /nfs/dbraw/zinc/82/19/99/558821999.db2.gz MRFSVMLIPKLWPB-SECBINFHSA-N -1 3 423.111 2.674 50 0 HFAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2c(Br)c(C(F)(F)F)nn2C)N1 ZINC000017093431 558822013 /nfs/dbraw/zinc/82/20/13/558822013.db2.gz YKLZWMKNEJVDJW-SECBINFHSA-N -1 3 423.111 2.674 50 0 HFAAHM O=C(c1ccc2cc[nH]c2c1)N1C[C@@H]2C[C@H]1C[C@@H]2[N-]S(=O)(=O)c1cccs1 ZINC000097097085 558992184 /nfs/dbraw/zinc/99/21/84/558992184.db2.gz USIVLABNDPYOGF-ZOBUZTSGSA-N -1 3 401.513 2.811 50 0 HFAAHM 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/nfs/dbraw/zinc/24/08/61/559240861.db2.gz UVFKVOLFJCFGTK-UHFFFAOYSA-N -1 3 410.517 2.734 50 0 HFAAHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c(C)c1 ZINC000011858185 559262818 /nfs/dbraw/zinc/26/28/18/559262818.db2.gz DABSSTOUWKCPNC-HNNXBMFYSA-N -1 3 422.528 2.725 50 0 HFAAHM Cc1ccc(C=CS(=O)(=O)[N-]CC(=O)OCC(=O)c2cc(C)ccc2C)cc1 ZINC000004876465 560614515 /nfs/dbraw/zinc/61/45/15/560614515.db2.gz VGJGFUMVWIUGFZ-ZHACJKMWSA-N -1 3 401.484 2.928 50 0 HFAAHM Cc1c([O-])ccc2c(COC(=O)c3ccc(CS(C)(=O)=O)cc3)cc(=O)oc12 ZINC000005621715 560632692 /nfs/dbraw/zinc/63/26/92/560632692.db2.gz SWTJBOJFHCRJDL-UHFFFAOYSA-N -1 3 402.424 2.709 50 0 HFAAHM COc1ccccc1N1C(=O)[C@H]2C(c3ccc(Br)cc3)=NOC2=C1[O-] ZINC000101344145 560793147 /nfs/dbraw/zinc/79/31/47/560793147.db2.gz KYZPXRYVJLYDBS-GOEBONIOSA-N -1 3 401.216 2.750 50 0 HFAAHM COc1cccc2cc(-c3nnc(SCC(=O)[N-]C4=NCCS4)n3C)oc21 ZINC000013956472 560830912 /nfs/dbraw/zinc/83/09/12/560830912.db2.gz BOXACBMJKAWONS-UHFFFAOYSA-N -1 3 403.489 2.548 50 0 HFAAHM C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccno3)o2)cc1 ZINC000012234477 568455025 /nfs/dbraw/zinc/45/50/25/568455025.db2.gz ZDBKQGXGAYXYTB-GFCCVEGCSA-N -1 3 417.447 2.540 50 0 HFAAHM O=C(NCc1ccc2c(c1)OCO2)C(=C([O-])c1ccccc1)n1cc(Cl)ccc1=O ZINC000000819383 568496715 /nfs/dbraw/zinc/49/67/15/568496715.db2.gz WVIIQPNQNGZPPP-HXUWFJFHSA-N -1 3 424.840 2.971 50 0 HFAAHM COC(=O)[C@@H]([N-]S(=O)(=O)c1cc(Cl)cc(Br)c1OC)C(C)C ZINC000024357388 568511206 /nfs/dbraw/zinc/51/12/06/568511206.db2.gz KWWNFWSAGWYIDQ-NSHDSACASA-N -1 3 414.705 2.587 50 0 HFAAHM O=C(Nc1nnc(C(F)(F)F)[n-]1)c1ccc(N2CCCCS2(=O)=O)cc1Cl ZINC000095474228 568629200 /nfs/dbraw/zinc/62/92/00/568629200.db2.gz CPZXLEVUNZKRCU-UHFFFAOYSA-N -1 3 423.804 2.659 50 0 HFAAHM O=C(Nc1nc(C(F)(F)F)n[n-]1)c1ccc(N2CCCCS2(=O)=O)cc1Cl ZINC000095474228 568629202 /nfs/dbraw/zinc/62/92/02/568629202.db2.gz CPZXLEVUNZKRCU-UHFFFAOYSA-N -1 3 423.804 2.659 50 0 HFAAHM CCc1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1 ZINC000020611685 568637645 /nfs/dbraw/zinc/63/76/45/568637645.db2.gz LXPBXOHBFPIJAQ-FQEVSTJZSA-N -1 3 402.454 2.510 50 0 biogenic HFAAHM CCc1ccc(-n2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc1 ZINC000020611685 568637647 /nfs/dbraw/zinc/63/76/47/568637647.db2.gz LXPBXOHBFPIJAQ-FQEVSTJZSA-N -1 3 402.454 2.510 50 0 biogenic HFAAHM COc1ccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(C)=O)c(OC)c1 ZINC000225517108 568645896 /nfs/dbraw/zinc/64/58/96/568645896.db2.gz VJUJSARBHCXGSN-LJQANCHMSA-N -1 3 417.487 2.773 50 0 HFAAHM CCOc1cc(C(=O)N2CCC[C@@H](c3n[nH]cc3[N-]S(C)(=O)=O)C2)ccc1C ZINC000095998652 568680038 /nfs/dbraw/zinc/68/00/38/568680038.db2.gz FVNOYSSLOUUTOM-OAHLLOKOSA-N -1 3 406.508 2.508 50 0 HFAAHM CCOc1cc(C(=O)N2CCC[C@@H](c3[nH]ncc3[N-]S(C)(=O)=O)C2)ccc1C ZINC000095998652 568680040 /nfs/dbraw/zinc/68/00/40/568680040.db2.gz FVNOYSSLOUUTOM-OAHLLOKOSA-N -1 3 406.508 2.508 50 0 HFAAHM COCc1cc(=O)c([O-])c([C@@H](CC(=O)OC)c2ccc(OC(C)C)c(OC)c2)o1 ZINC000096114406 568693845 /nfs/dbraw/zinc/69/38/45/568693845.db2.gz BGTPULUEZUEZCD-HNNXBMFYSA-N -1 3 406.431 2.983 50 0 biogenic HFAAHM COC(=O)c1sccc1S(=O)(=O)[N-]Cc1ccc(C(=O)c2ccco2)s1 ZINC000096119820 568699123 /nfs/dbraw/zinc/69/91/23/568699123.db2.gz VVBREQIVSSPDMR-UHFFFAOYSA-N -1 3 411.482 2.899 50 0 HFAAHM C[C@H](C(=O)Nc1ccccc1F)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000024988914 568711433 /nfs/dbraw/zinc/71/14/33/568711433.db2.gz YXSPZSURVSMUBT-CYBMUJFWSA-N -1 3 411.524 2.657 50 0 HFAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCC[C@@H](C(=O)NC3CCCCCC3)C2)cc1 ZINC000021706604 568744522 /nfs/dbraw/zinc/74/45/22/568744522.db2.gz MLOYPOBIZBXDLG-QGZVFWFLSA-N -1 3 421.563 2.749 50 0 HFAAHM COc1ccc(CCS(=O)(=O)[N-]C[C@](O)(c2ccco2)c2cccs2)cc1 ZINC000225589904 568774955 /nfs/dbraw/zinc/77/49/55/568774955.db2.gz WVFINTZOYJWWQB-IBGZPJMESA-N -1 3 407.513 2.748 50 0 HFAAHM O=S(=O)([N-]CCN1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)s1 ZINC000056997569 568822683 /nfs/dbraw/zinc/82/26/83/568822683.db2.gz QTXMKORRBSDJBN-UHFFFAOYSA-N -1 3 403.932 2.641 50 0 HFAAHM CN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)CCSCc1cn2ccccc2n1 ZINC000012520535 568841333 /nfs/dbraw/zinc/84/13/33/568841333.db2.gz INDKHOCSENAESU-UHFFFAOYSA-N -1 3 413.528 2.914 50 0 HFAAHM COc1ccc(C2C=C(C(=O)N=c3cc(C)[n-]n3[C@@H]3CCS(=O)(=O)C3)N=N2)cc1 ZINC000334159305 568863258 /nfs/dbraw/zinc/86/32/58/568863258.db2.gz XIWRGKJGIKIDHI-PBSDLIBESA-N -1 3 415.475 2.628 50 0 HFAAHM C[N-]S(=O)(=O)c1cc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)ccc1Cl ZINC000003364874 568888934 /nfs/dbraw/zinc/88/89/34/568888934.db2.gz STANBVDDBVJQHS-UHFFFAOYSA-N -1 3 407.831 2.882 50 0 HFAAHM CCCn1cnnc1C[N-]S(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)cs1 ZINC000670451130 568927127 /nfs/dbraw/zinc/92/71/27/568927127.db2.gz ZIWDJOBFAFFXMC-UHFFFAOYSA-N -1 3 421.426 2.902 50 0 HFAAHM CC(C)N(C(=O)CSc1nnc2[n-]c(=O)c(C(C)(C)C)nn21)c1ccccc1 ZINC000004251451 568955311 /nfs/dbraw/zinc/95/53/11/568955311.db2.gz XPJCTJGAYHMNGQ-UHFFFAOYSA-N -1 3 400.508 2.644 50 0 HFAAHM C[C@@]1(c2cccc(C(=O)OCC(=O)c3ccc4c(c3)CCCC4)c2)NC(=O)[N-]C1=O ZINC000084668192 568955382 /nfs/dbraw/zinc/95/53/82/568955382.db2.gz LJVMIWKWKWBGCX-QHCPKHFHSA-N -1 3 406.438 2.660 50 0 HFAAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]23)c(OC)c1 ZINC000008207450 568982676 /nfs/dbraw/zinc/98/26/76/568982676.db2.gz YETXCUBKAZIXHB-RDJZCZTQSA-N -1 3 404.781 2.789 50 0 HFAAHM CCOC(=O)c1c(NC(=O)COC(=O)c2ccc([O-])cc2O)sc2c1CCC2 ZINC000006080809 568995836 /nfs/dbraw/zinc/99/58/36/568995836.db2.gz BHUWNTNXNOHCNN-UHFFFAOYSA-N -1 3 405.428 2.620 50 0 HFAAHM CCCn1c(=O)[n-]c(=O)c2cc(C(=O)Nc3ccccc3OCC(F)(F)F)cnc21 ZINC000026138145 569024942 /nfs/dbraw/zinc/02/49/42/569024942.db2.gz AZCGRMZETWWKTM-UHFFFAOYSA-N -1 3 422.363 2.688 50 0 HFAAHM COc1ccccc1N1C(=O)[C@@H]2C(c3ccc(Br)cc3)=NOC2=C1[O-] ZINC000006762548 569114251 /nfs/dbraw/zinc/11/42/51/569114251.db2.gz KYZPXRYVJLYDBS-GDBMZVCRSA-N -1 3 401.216 2.750 50 0 HFAAHM COc1ccc(NC(=O)c2nnc(C[N-]S(=O)(=O)c3cccc(C)c3)s2)cc1 ZINC000064991655 569149104 /nfs/dbraw/zinc/14/91/04/569149104.db2.gz CCQWSHWJNRIVBM-UHFFFAOYSA-N -1 3 418.500 2.586 50 0 HFAAHM COc1cc([N-]C(=O)c2nc(-c3cn(-c4ccc(C)cc4)nn3)no2)cc(OC)c1 ZINC000065236657 569202535 /nfs/dbraw/zinc/20/25/35/569202535.db2.gz DVYBNXPBVXUCQV-UHFFFAOYSA-N -1 3 406.402 2.895 50 0 HFAAHM COc1ccc(-c2nc3c(c(=O)[n-]2)CCN(C(=O)c2ccc(OC)c(OC)c2)C3)cc1 ZINC000065260288 569209655 /nfs/dbraw/zinc/20/96/55/569209655.db2.gz GLJROSHKMOCFFM-UHFFFAOYSA-N -1 3 421.453 2.661 50 0 HFAAHM C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)NCCc1ccccc1 ZINC000007095041 569219607 /nfs/dbraw/zinc/21/96/07/569219607.db2.gz KEGWISKAOHOLPY-OAHLLOKOSA-N -1 3 419.510 2.948 50 0 HFAAHM CCc1ccc(-n2c(=O)[nH]c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1 ZINC000016971257 569269490 /nfs/dbraw/zinc/26/94/90/569269490.db2.gz LXPBXOHBFPIJAQ-HXUWFJFHSA-N -1 3 402.454 2.510 50 0 biogenic HFAAHM CCc1ccc(-n2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc1 ZINC000016971257 569269491 /nfs/dbraw/zinc/26/94/91/569269491.db2.gz LXPBXOHBFPIJAQ-HXUWFJFHSA-N -1 3 402.454 2.510 50 0 biogenic HFAAHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)NC[C@@H]1CCCO1 ZINC000002876527 569278372 /nfs/dbraw/zinc/27/83/72/569278372.db2.gz CKTOWGWYFSZESY-KRWDZBQOSA-N -1 3 424.906 2.815 50 0 HFAAHM C[C@H](OC(=O)c1cn(C)c2ccccc12)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000007703345 569301451 /nfs/dbraw/zinc/30/14/51/569301451.db2.gz BXWISDTZAVNYFD-ZDUSSCGKSA-N -1 3 400.456 2.978 50 0 HFAAHM CCN1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)[C@@H](C)C1 ZINC000253417687 569367237 /nfs/dbraw/zinc/36/72/37/569367237.db2.gz AJIWWRUQQILUDT-KRWDZBQOSA-N -1 3 401.532 2.962 50 0 HFAAHM CCCN1CCc2nc(SCC(=O)Nc3ccc(OC)cc3OC)[n-]c(=O)c2C1 ZINC000067291707 571067357 /nfs/dbraw/zinc/06/73/57/571067357.db2.gz UIUNNQWKUZBUGY-UHFFFAOYSA-N -1 3 418.519 2.698 50 0 HFAAHM CCCN1CCc2nc(SCC(=O)NCc3ccc(F)cc3F)[n-]c(=O)c2C1 ZINC000067291930 571068029 /nfs/dbraw/zinc/06/80/29/571068029.db2.gz XDEFRJSODZKKCA-UHFFFAOYSA-N -1 3 408.474 2.637 50 0 HFAAHM CCCN(Cc1nc2ccsc2c(=O)[n-]1)C[C@@H](O)COc1ccc(C(C)=O)cc1 ZINC000009154243 571231558 /nfs/dbraw/zinc/23/15/58/571231558.db2.gz QIKWMBVZHLNAFG-MRXNPFEDSA-N -1 3 415.515 2.839 50 0 HFAAHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)NC(=O)C(C)(C)CO3)cc1OC ZINC000009173202 571234079 /nfs/dbraw/zinc/23/40/79/571234079.db2.gz ZWBFJBAMNQYMRI-UHFFFAOYSA-N -1 3 406.460 2.862 50 0 HFAAHM CCOC(=O)[C@@H]1CCCN(C(=O)CCc2c(C)c3ccc([O-])c(C)c3oc2=O)C1 ZINC000009486488 571262401 /nfs/dbraw/zinc/26/24/01/571262401.db2.gz LUERCRURCHWIEZ-OAHLLOKOSA-N -1 3 401.459 2.850 50 0 HFAAHM COc1cccc(C(=O)[N-]n2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)c1OC ZINC000010252005 571298174 /nfs/dbraw/zinc/29/81/74/571298174.db2.gz LCZVQMDECXVUJF-UHFFFAOYSA-N -1 3 419.441 2.600 50 0 HFAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)N1CCN(c2ccc(O)cc2)CC1 ZINC000007245860 132323006 /nfs/dbraw/zinc/32/30/06/132323006.db2.gz NWMBYHYKNHOYKB-UHFFFAOYSA-N -1 3 401.517 2.680 50 0 HFAAHM O=c1nc(CN2CCN(c3ncccn3)CC2)[n-]c2scc(-c3ccc(F)cc3)c21 ZINC000009255386 132337679 /nfs/dbraw/zinc/33/76/79/132337679.db2.gz MCEJIJROUZLRRG-UHFFFAOYSA-N -1 3 422.489 2.903 50 0 HFAAHM CC(C)N(C(=O)CN1CCC([N-]S(=O)(=O)c2cccs2)CC1)c1ccccc1 ZINC000032865322 519553048 /nfs/dbraw/zinc/55/30/48/519553048.db2.gz ILHQGBVWBOJFDW-UHFFFAOYSA-N -1 3 421.588 2.932 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N[C@H]1CCCC[C@H]1C ZINC000245380806 519821312 /nfs/dbraw/zinc/82/13/12/519821312.db2.gz MYWXEAVGQMULNC-WWGRRREGSA-N -1 3 410.565 2.689 50 0 HFAAHM COC(=O)c1c([N-]C(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CCC2 ZINC000000815239 557089678 /nfs/dbraw/zinc/08/96/78/557089678.db2.gz VYARVHXWEUOOJL-UHFFFAOYSA-N -1 3 407.402 2.959 50 0 HFAAHM CCn1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)n1 ZINC000002760793 557381326 /nfs/dbraw/zinc/38/13/26/557381326.db2.gz ICGSHNYCCPLOHQ-UHFFFAOYSA-N -1 3 400.460 2.965 50 0 HFAAHM COCCN1C(=O)S/C(=C/c2ccc([O-])c(I)c2)C1=O ZINC000004698597 557582776 /nfs/dbraw/zinc/58/27/76/557582776.db2.gz SMOUJBUAZUIJCB-YRNVUSSQSA-N -1 3 405.213 2.680 50 0 HFAAHM CCOc1cc([C@H]2NC(=S)N=C(C)C2C(=O)OC)cc(Br)c1[O-] ZINC000005102293 557636171 /nfs/dbraw/zinc/63/61/71/557636171.db2.gz JYIVTKMQVHTHCT-GFCCVEGCSA-N -1 3 401.282 2.519 50 0 HFAAHM CCOc1cc([C@@H]2NC(=S)N=C(C)C2C(=O)OC)cc(Br)c1[O-] ZINC000005102294 557636177 /nfs/dbraw/zinc/63/61/77/557636177.db2.gz JYIVTKMQVHTHCT-LBPRGKRZSA-N -1 3 401.282 2.519 50 0 HFAAHM CSCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)o1 ZINC000002720230 557747026 /nfs/dbraw/zinc/74/70/26/557747026.db2.gz MJDKSBOFVZQPCH-STQMWFEESA-N -1 3 424.548 2.852 50 0 HFAAHM COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1OC ZINC000011859118 558289557 /nfs/dbraw/zinc/28/95/57/558289557.db2.gz AVZHFFQLDMDZCV-TXPKVOOTSA-N -1 3 424.375 2.808 50 0 HFAAHM COc1cccc(-c2nc(CSc3nc4c(nc[n-]c4=O)n3C)c(C)o2)c1OC ZINC000012372654 558390287 /nfs/dbraw/zinc/39/02/87/558390287.db2.gz RJVYGERHTAVYQI-UHFFFAOYSA-N -1 3 413.459 2.930 50 0 biogenic,in-vitro HFAAHM O=c1[n-]nc(SC[C@@H]2CN(Cc3ccccc3)CCO2)n1CCc1ccccc1 ZINC000012796923 558469588 /nfs/dbraw/zinc/46/95/88/558469588.db2.gz SYGBLZBVJVSMOB-FQEVSTJZSA-N -1 3 410.543 2.807 50 0 HFAAHM O=c1[n-]c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c3ccccc3oc21 ZINC000023700086 558568578 /nfs/dbraw/zinc/56/85/78/558568578.db2.gz LVHLZMOJLXRDOS-UHFFFAOYSA-N -1 3 418.453 2.716 50 0 HFAAHM C[C@H](Sc1nnnn1Cc1cccs1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000024747752 558609793 /nfs/dbraw/zinc/60/97/93/558609793.db2.gz WLFNTERQDHSESP-NSHDSACASA-N -1 3 423.545 2.518 50 0 HFAAHM CC(C)[C@@H](C[N-]S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)N1CCOCC1 ZINC000024842900 558617166 /nfs/dbraw/zinc/61/71/66/558617166.db2.gz WCAITIGXCQKVEN-CQSZACIVSA-N -1 3 414.877 2.994 50 0 HFAAHM COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(C)cc2)ccc1O ZINC000036056506 558797197 /nfs/dbraw/zinc/79/71/97/558797197.db2.gz HAOXMWGSLQOXDJ-JTDSTZFVSA-N -1 3 424.375 2.813 50 0 HFAAHM Cc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)[n-]c(Nc2ccccc2Cl)n1 ZINC000039470855 558821738 /nfs/dbraw/zinc/82/17/38/558821738.db2.gz FAORJFBWSJRMRO-UHFFFAOYSA-N -1 3 411.897 2.684 50 0 HFAAHM C[C@@H](Sc1nc2ccc(F)cc2c(=O)[n-]1)C(=O)NC(=O)NCc1ccccc1 ZINC000058008688 558894877 /nfs/dbraw/zinc/89/48/77/558894877.db2.gz ZDMPRPSADOZKGR-LLVKDONJSA-N -1 3 400.435 2.981 50 0 HFAAHM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NCCCn3ccnc3)c2)cc1 ZINC000023074721 558999005 /nfs/dbraw/zinc/99/90/05/558999005.db2.gz DEVGTACVUQGGQF-UHFFFAOYSA-N -1 3 414.487 2.513 50 0 HFAAHM Cc1nc2sc([C@@H](c3ccc(F)cc3)N3CCC4(CC3)OCCO4)c([O-])n2n1 ZINC000023157503 559022379 /nfs/dbraw/zinc/02/23/79/559022379.db2.gz XUKLNBPRIOOTLQ-OAHLLOKOSA-N -1 3 404.467 2.872 50 0 HFAAHM COCCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1C ZINC000004741121 559044167 /nfs/dbraw/zinc/04/41/67/559044167.db2.gz GIQYKIRTGOEIRI-UHFFFAOYSA-N -1 3 406.504 2.636 50 0 HFAAHM CN(CCc1cn[nH]c1)C(=O)c1cnc(Cc2c(Cl)cccc2Cl)[n-]c1=O ZINC000091665282 559072939 /nfs/dbraw/zinc/07/29/39/559072939.db2.gz JKOGNLWKTFCDBD-UHFFFAOYSA-N -1 3 406.273 2.705 50 0 HFAAHM 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ZINC000010541017 557271358 /nfs/dbraw/zinc/27/13/58/557271358.db2.gz DZWLJHKUFOFHEQ-UHFFFAOYSA-N -1 3 403.442 2.521 50 0 HFAAHM Cc1ccc(C([O-])=C2[C@H](c3ccc4c(c3)OCO4)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000004163665 557522462 /nfs/dbraw/zinc/52/24/62/557522462.db2.gz HRMXAWGZWPUXLM-TXPKVOOTSA-N -1 3 422.359 2.828 50 0 HFAAHM CCc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853720 557840465 /nfs/dbraw/zinc/84/04/65/557840465.db2.gz GTZRFXAMIBYTLU-OAHLLOKOSA-N -1 3 419.938 2.999 50 0 HFAAHM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3F)cc2n(C)c1=O ZINC000012428066 558403613 /nfs/dbraw/zinc/40/36/13/558403613.db2.gz MBBXVWKZLUGGLX-UHFFFAOYSA-N -1 3 414.256 2.579 50 0 HFAAHM CSCC[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1nnc2ccccn21 ZINC000020745090 558409752 /nfs/dbraw/zinc/40/97/52/558409752.db2.gz KRXPFBPYKVLUAN-LBPRGKRZSA-N -1 3 420.545 2.507 50 0 HFAAHM CC(=O)c1ccc(OC[C@@H](O)CN2CCC(C(=O)Nc3ccccc3[O-])CC2)cc1 ZINC000012797664 558469990 /nfs/dbraw/zinc/46/99/90/558469990.db2.gz 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O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N(Cc1c(F)cccc1Cl)C1CC1 ZINC000014857455 558674970 /nfs/dbraw/zinc/67/49/70/558674970.db2.gz FEBOTMQAVIYORX-UHFFFAOYSA-N -1 3 401.825 2.674 50 0 HFAAHM COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)c(OC)c1 ZINC000015906349 558761712 /nfs/dbraw/zinc/76/17/12/558761712.db2.gz VUYOVEOINDEXSW-TXPKVOOTSA-N -1 3 424.375 2.808 50 0 HFAAHM COc1cccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)c1OC ZINC000034651298 558782436 /nfs/dbraw/zinc/78/24/36/558782436.db2.gz NXPTVHLJCHFOBK-VCBZYWHSSA-N -1 3 424.375 2.808 50 0 HFAAHM Cc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)N2CCCC2)cc1Cl ZINC000004687693 558898611 /nfs/dbraw/zinc/89/86/11/558898611.db2.gz YMDXRIWPGKAOBU-UHFFFAOYSA-N -1 3 403.895 2.785 50 0 HFAAHM Cc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)N2CCCC2)cc1Cl ZINC000004687693 558898613 /nfs/dbraw/zinc/89/86/13/558898613.db2.gz YMDXRIWPGKAOBU-UHFFFAOYSA-N -1 3 403.895 2.785 50 0 HFAAHM Cc1nnnn1-c1ccc(F)c([N-]S(=O)(=O)c2cccc(Br)c2)c1 ZINC000060376678 558942381 /nfs/dbraw/zinc/94/23/81/558942381.db2.gz BFAXFSLOMOKPMX-UHFFFAOYSA-N -1 3 412.244 2.673 50 0 HFAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NC3CCN(C)CC3)ccc2C)cc1 ZINC000065363339 558974358 /nfs/dbraw/zinc/97/43/58/558974358.db2.gz WVRIBXQPRKFNIC-UHFFFAOYSA-N -1 3 401.532 2.928 50 0 HFAAHM Cc1cccc(OCC(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1C ZINC000011449861 559076465 /nfs/dbraw/zinc/07/64/65/559076465.db2.gz CIQICJWQRKVBGW-UHFFFAOYSA-N -1 3 408.545 2.713 50 0 HFAAHM O=C1CCc2cc(S(=O)(=O)[N-]c3ccc(N4CCOCC4)c(Cl)c3)ccc2N1 ZINC000096136940 559095574 /nfs/dbraw/zinc/09/55/74/559095574.db2.gz CVPDXJKBOBLYCU-UHFFFAOYSA-N -1 3 421.906 2.862 50 0 HFAAHM O=c1ccc(-c2ccccc2)nn1CCC[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000011738512 559256351 /nfs/dbraw/zinc/25/63/51/559256351.db2.gz CPQPIZCKGXUMNV-UHFFFAOYSA-N -1 3 409.920 2.994 50 0 HFAAHM CC(C)(C)c1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011858080 559262691 /nfs/dbraw/zinc/26/26/91/559262691.db2.gz RHISERITEQHFSC-UHFFFAOYSA-N -1 3 422.528 2.851 50 0 HFAAHM CS(=O)(=O)N1CCCc2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)ccc21 ZINC000005329099 560565616 /nfs/dbraw/zinc/56/56/16/560565616.db2.gz WMLPOGWPGDBYOV-UHFFFAOYSA-N -1 3 400.909 2.853 50 0 HFAAHM Cc1nc(-c2ccc(NC(=O)N(C[C@@H]3CCCO3)C[C@@H]3CCCO3)cc2)cc(=O)[n-]1 ZINC000062579939 560631242 /nfs/dbraw/zinc/63/12/42/560631242.db2.gz RSJGYCUESAZZII-OALUTQOASA-N -1 3 412.490 2.937 50 0 HFAAHM Cc1ccc(C(C)C)cc1CN1c2ccccc2[C@](O)(c2sc(N)nc2[O-])C1=O ZINC000017878622 560729842 /nfs/dbraw/zinc/72/98/42/560729842.db2.gz PWLSMOUEIRLDLQ-GCJKJVERSA-N -1 3 409.511 2.810 50 0 HFAAHM Nc1nc([O-])c([C@]2(O)C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)s1 ZINC000101501058 560796617 /nfs/dbraw/zinc/79/66/17/560796617.db2.gz UINSKUUFZXNLBL-KDOFPFPSSA-N -1 3 422.293 2.685 50 0 HFAAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1)N1CCc2ccccc2C1 ZINC000051316695 560856470 /nfs/dbraw/zinc/85/64/70/560856470.db2.gz JMWIWIDTIVXBES-UHFFFAOYSA-N -1 3 417.494 2.786 50 0 HFAAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1)N1CCc2ccccc2C1 ZINC000051316695 560856472 /nfs/dbraw/zinc/85/64/72/560856472.db2.gz JMWIWIDTIVXBES-UHFFFAOYSA-N -1 3 417.494 2.786 50 0 HFAAHM O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)N1CCc2sccc2C1 ZINC000048324562 568438436 /nfs/dbraw/zinc/43/84/36/568438436.db2.gz UHDKGQDOBYWDGI-UHFFFAOYSA-N -1 3 423.523 2.847 50 0 HFAAHM Cc1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1C ZINC000020411267 568605235 /nfs/dbraw/zinc/60/52/35/568605235.db2.gz ZQSGZPRHFISODW-FQEVSTJZSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM Cc1ccc(-n2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc1C ZINC000020411267 568605236 /nfs/dbraw/zinc/60/52/36/568605236.db2.gz ZQSGZPRHFISODW-FQEVSTJZSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1 ZINC000040111155 568623704 /nfs/dbraw/zinc/62/37/04/568623704.db2.gz VRFGUQKYKOCNIL-WMZHIEFXSA-N -1 3 418.453 2.644 50 0 HFAAHM COC(=O)CN1c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2C(C)(C)C1=O ZINC000021112915 568668600 /nfs/dbraw/zinc/66/86/00/568668600.db2.gz BYUMEAJCBWVILM-UHFFFAOYSA-N -1 3 416.499 2.901 50 0 HFAAHM O=S(=O)([N-]C1CCN(c2nccs2)CC1)c1ccc(Br)s1 ZINC000096099850 568690730 /nfs/dbraw/zinc/69/07/30/568690730.db2.gz AFVBMDRHJHVWAD-UHFFFAOYSA-N -1 3 408.368 2.914 50 0 HFAAHM COc1cc([N-]S(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)ccc1N1CCCC1=O ZINC000096103521 568691722 /nfs/dbraw/zinc/69/17/22/568691722.db2.gz GKYSCALTBBPUDF-QKKBWIMNSA-N -1 3 420.531 2.959 50 0 HFAAHM Cc1cc(=O)c([O-])c([C@@H](CC(=O)N2CCOCC2)c2cccc(OC(F)F)c2)o1 ZINC000096232269 568708085 /nfs/dbraw/zinc/70/80/85/568708085.db2.gz ATNBKYCRFVJQON-HNNXBMFYSA-N -1 3 409.385 2.636 50 0 HFAAHM COCc1nc(CN(Cc2ccco2)C(C)=O)[n-]c(=O)c1Cc1cccc(OC)c1 ZINC000096317814 568727146 /nfs/dbraw/zinc/72/71/46/568727146.db2.gz MNDGMFIAHSFQMN-UHFFFAOYSA-N -1 3 411.458 2.657 50 0 HFAAHM Cc1ccc([C@@H](C[N-]S(=O)(=O)c2ccc(Br)s2)OCCO)cc1 ZINC000096338120 568736766 /nfs/dbraw/zinc/73/67/66/568736766.db2.gz UBLFYBUOKCQAID-CYBMUJFWSA-N -1 3 420.350 2.848 50 0 HFAAHM CCOc1cc(C(=O)CCC(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1[O-] ZINC000003414252 568858741 /nfs/dbraw/zinc/85/87/41/568858741.db2.gz PYRVBMOSIKCHPZ-UHFFFAOYSA-N -1 3 411.410 2.593 50 0 HFAAHM Cc1cc(=NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)n([C@@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159229 568863087 /nfs/dbraw/zinc/86/30/87/568863087.db2.gz NRZFJAUNXGCXHZ-QFBILLFUSA-N -1 3 403.548 2.914 50 0 HFAAHM CCOc1cc(C(=O)CCC(=O)OCc2cc(=O)n3ccsc3n2)ccc1[O-] ZINC000003412751 568898524 /nfs/dbraw/zinc/89/85/24/568898524.db2.gz NOENFZHOHQVSSY-UHFFFAOYSA-N -1 3 402.428 2.567 50 0 HFAAHM O=C(Nc1ccccc1[O-])C1CCN([C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1 ZINC000012757814 568943212 /nfs/dbraw/zinc/94/32/12/568943212.db2.gz ZLZXKOPBWKHOPR-GOSISDBHSA-N -1 3 411.433 2.514 50 0 HFAAHM Cc1ccccc1-n1c(SCCCOC([O-])=NC(N)=O)nnc1-c1cccnc1 ZINC000084247911 568945074 /nfs/dbraw/zinc/94/50/74/568945074.db2.gz ZNPNNDPMKJFDRV-UHFFFAOYSA-N -1 3 412.475 2.925 50 0 HFAAHM Cc1ccccc1-n1c(SCCCOC(=O)N=C(N)[O-])nnc1-c1cccnc1 ZINC000084247911 568945076 /nfs/dbraw/zinc/94/50/76/568945076.db2.gz ZNPNNDPMKJFDRV-UHFFFAOYSA-N -1 3 412.475 2.925 50 0 HFAAHM Cc1ccccc1-n1c(SCCCOC(=O)[N-]C(N)=O)nnc1-c1cccnc1 ZINC000084247911 568945078 /nfs/dbraw/zinc/94/50/78/568945078.db2.gz ZNPNNDPMKJFDRV-UHFFFAOYSA-N -1 3 412.475 2.925 50 0 HFAAHM Cc1ccc(NC(=O)CCc2c(C)nc(C)[n-]c2=O)cc1I ZINC000012768584 568950055 /nfs/dbraw/zinc/95/00/55/568950055.db2.gz LMJRBLISLUUHDI-UHFFFAOYSA-N -1 3 411.243 2.871 50 0 HFAAHM CCOc1ccccc1NC(=O)CSc1nnc2[n-]c(=O)c(C(C)(C)C)nn21 ZINC000004251436 568955381 /nfs/dbraw/zinc/95/53/81/568955381.db2.gz QYOOBRZMPVNSMW-UHFFFAOYSA-N -1 3 402.480 2.652 50 0 HFAAHM CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1nc2ccsc2c(=O)[n-]1 ZINC000008345403 568994468 /nfs/dbraw/zinc/99/44/68/568994468.db2.gz JZALNMDAJHZCFQ-INIZCTEOSA-N -1 3 415.471 2.979 50 0 HFAAHM O=S(=O)([N-]Cc1ccc(N2CCOCC2)nc1)c1cccc(Cl)c1Cl ZINC000012821678 569005746 /nfs/dbraw/zinc/00/57/46/569005746.db2.gz YXVGOVFTNZSYLG-UHFFFAOYSA-N -1 3 402.303 2.704 50 0 HFAAHM CN(Cc1ccccc1)Cc1cc(=O)[n-]c(N2CCN(Cc3ccc(F)cc3)CC2)n1 ZINC000035926942 569066516 /nfs/dbraw/zinc/06/65/16/569066516.db2.gz HQVLIKQYLLLBMN-UHFFFAOYSA-N -1 3 421.520 2.863 50 0 HFAAHM O=C(c1nc(-c2csc(S(=O)(=O)[N-]Cc3cccs3)c2)no1)N1CCCC1 ZINC000065097441 569176554 /nfs/dbraw/zinc/17/65/54/569176554.db2.gz LIMSMIJSURZCMT-UHFFFAOYSA-N -1 3 424.529 2.574 50 0 HFAAHM COc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3cc(=O)[n-]n32)cc1 ZINC000006915618 569182146 /nfs/dbraw/zinc/18/21/46/569182146.db2.gz LMGMPLVUNSZDQI-UHFFFAOYSA-N -1 3 407.455 2.824 50 0 HFAAHM CCc1cc2c(CSc3nnc(SCC(N)=O)s3)cc(=O)oc2cc1[O-] ZINC000036855316 569230474 /nfs/dbraw/zinc/23/04/74/569230474.db2.gz PZJWXVOHPUYALD-UHFFFAOYSA-N -1 3 409.514 2.782 50 0 HFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCCC3)c(C)c2)cc1 ZINC000007361922 569235345 /nfs/dbraw/zinc/23/53/45/569235345.db2.gz CWJCUQRFISPDRJ-UHFFFAOYSA-N -1 3 404.488 2.806 50 0 HFAAHM CCc1nnc(NC(=S)[N-]C(=O)COc2ccc(Br)cc2)s1 ZINC000002240354 569323518 /nfs/dbraw/zinc/32/35/18/569323518.db2.gz PBLAAFCUTBOMRC-UHFFFAOYSA-N -1 3 401.311 2.755 50 0 HFAAHM O=C(c1cc(Br)ccc1Cl)N1CCC(n2c([O-])coc2=O)CC1 ZINC000253398968 569365553 /nfs/dbraw/zinc/36/55/53/569365553.db2.gz HXAOPBHKJBNBQQ-UHFFFAOYSA-N -1 3 401.644 2.686 50 0 HFAAHM C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(C4CC4)o3)cc2)C1 ZINC000002456975 569412384 /nfs/dbraw/zinc/41/23/84/569412384.db2.gz GYQYSQMRCMENRB-STQMWFEESA-N -1 3 404.492 2.866 50 0 HFAAHM CCCN1CCc2nc(SCC(=O)Nc3ccc(OC)c(F)c3)[n-]c(=O)c2C1 ZINC000067291902 571068428 /nfs/dbraw/zinc/06/84/28/571068428.db2.gz BDVYMNDNVUTVPC-UHFFFAOYSA-N -1 3 406.483 2.829 50 0 HFAAHM Cc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)[n-]c(Nc2ccc(Cl)cc2)n1 ZINC000039383759 571131780 /nfs/dbraw/zinc/13/17/80/571131780.db2.gz TWBHVPZILCXZBI-UHFFFAOYSA-N -1 3 411.897 2.684 50 0 HFAAHM C[C@H](Cn1ccnc1)NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000040088280 571158740 /nfs/dbraw/zinc/15/87/40/571158740.db2.gz GIWDCMNYNLSGFL-CQSZACIVSA-N -1 3 402.451 2.642 50 0 HFAAHM CCN(CC)C(=O)N1CCC[C@@H](C(=O)Nc2n[n-]c(-c3ccccc3OC)n2)C1 ZINC000040154207 571201495 /nfs/dbraw/zinc/20/14/95/571201495.db2.gz RCCQPSPEXKYLBE-CQSZACIVSA-N -1 3 400.483 2.593 50 0 HFAAHM CN(C)CCNC(=O)c1ccc2nc([N-]S(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000013683365 571304517 /nfs/dbraw/zinc/30/45/17/571304517.db2.gz FYKLBRPXPIBGDI-UHFFFAOYSA-N -1 3 422.507 2.528 50 0 HFAAHM O=C([N-]c1cccc2nsnc21)c1nnn(-c2ccc(OC(F)(F)F)cc2)n1 ZINC000077100420 571311274 /nfs/dbraw/zinc/31/12/74/571311274.db2.gz GALNTIUCHLPTPY-UHFFFAOYSA-N -1 3 407.337 2.818 50 0 HFAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC[N@H+](C)CC3)cc2C(=O)[O-])cc1 ZINC000033007330 571315684 /nfs/dbraw/zinc/31/56/84/571315684.db2.gz FXIUXWPYMQOADZ-UHFFFAOYSA-N -1 3 417.531 2.890 50 0 HFAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC[N@@H+](C)CC3)cc2C(=O)[O-])cc1 ZINC000033007330 571315685 /nfs/dbraw/zinc/31/56/85/571315685.db2.gz FXIUXWPYMQOADZ-UHFFFAOYSA-N -1 3 417.531 2.890 50 0 HFAAHM Cc1nnc(SCc2cc(=O)[n-]c(N3CCN(c4ccccc4)CC3)n2)s1 ZINC000009012798 132334978 /nfs/dbraw/zinc/33/49/78/132334978.db2.gz BXLQRNOPLOCYEO-UHFFFAOYSA-N -1 3 400.533 2.549 50 0 HFAAHM CCOc1cc2c(cc1NC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccccc1F)O[C@@H](C)C2 ZINC000032843073 520795050 /nfs/dbraw/zinc/79/50/50/520795050.db2.gz ARKNSSXDSDPXMT-QWHCGFSZSA-N -1 3 422.478 2.853 50 0 HFAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)N3CCc4sccc4C3)cc(C(C)C)nc21 ZINC000032460113 521613011 /nfs/dbraw/zinc/61/30/11/521613011.db2.gz NMEQAHKRDGMPLO-UHFFFAOYSA-N -1 3 412.515 2.878 50 0 HFAAHM C[C@@H]1CCCCN1C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]2CCCO2)c1 ZINC000041781342 524093567 /nfs/dbraw/zinc/09/35/67/524093567.db2.gz ZPVDYPMDEFMOOZ-HIFRSBDPSA-N -1 3 400.928 2.812 50 0 HFAAHM COc1ccc(NC(=O)c2cc(C(C)C)nc3c2c(=O)[n-]c(=O)n3CC(C)C)cn1 ZINC000032059960 524624392 /nfs/dbraw/zinc/62/43/92/524624392.db2.gz HSLUUBJIUCFCEX-UHFFFAOYSA-N -1 3 411.462 2.520 50 0 HFAAHM C[C@@H]1CN(C(=O)C2CCN(Cn3nc(-c4ccccc4)[n-]c3=S)CC2)C[C@@H](C)O1 ZINC000032926844 524761760 /nfs/dbraw/zinc/76/17/60/524761760.db2.gz ZGHFKNPPGHANJO-HZPDHXFCSA-N -1 3 415.563 2.913 50 0 HFAAHM Cc1cc2nc(COc3ccc([N-]S(=O)(=O)c4ccccc4)cc3)cc(=O)n2o1 ZINC000041085706 525674751 /nfs/dbraw/zinc/67/47/51/525674751.db2.gz PUIYSTVEQSDWCX-UHFFFAOYSA-N -1 3 411.439 2.976 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-]CC1CCN(C(=O)c2cc3ccccc3o2)CC1 ZINC000043959120 526552832 /nfs/dbraw/zinc/55/28/32/526552832.db2.gz AXZJGVQZHLCAOO-UHFFFAOYSA-N -1 3 417.487 2.868 50 0 HFAAHM O=C(CCc1nnc(-c2ccc(F)c(Cl)c2)[n-]c1=O)NCCN1CCCCC1 ZINC000040426232 526661484 /nfs/dbraw/zinc/66/14/84/526661484.db2.gz WGVVROWJRHVILW-UHFFFAOYSA-N -1 3 407.877 2.571 50 0 HFAAHM CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000000997900 557138806 /nfs/dbraw/zinc/13/88/06/557138806.db2.gz YTXGWZYBZNQHQJ-ZDUSSCGKSA-N -1 3 415.309 2.909 50 0 HFAAHM COC(=O)[C@@]([O-])(c1ccc(NC(=S)NC(=O)c2ccccc2)cc1)C(F)(F)F ZINC000002869012 557414135 /nfs/dbraw/zinc/41/41/35/557414135.db2.gz WXEHSRBDWDFISD-KRWDZBQOSA-N -1 3 412.389 2.736 50 0 HFAAHM CCOC(=O)C(=O)[N-]c1sc(C(=O)NC2CCCCC2)c(C)c1C(=O)OCC ZINC000004618949 557573097 /nfs/dbraw/zinc/57/30/97/557573097.db2.gz KJDPRGXZWRAWKS-UHFFFAOYSA-N -1 3 410.492 2.797 50 0 HFAAHM NC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc([O-])c(Br)c1 ZINC000005063482 557633037 /nfs/dbraw/zinc/63/30/37/557633037.db2.gz KXIXMOFFRYRLFW-OAHLLOKOSA-N -1 3 404.289 2.570 50 0 HFAAHM COc1ccc(OC)c([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)c1 ZINC000011859242 558289511 /nfs/dbraw/zinc/28/95/11/558289511.db2.gz ZVFKOTDNFKCGQE-TXPKVOOTSA-N -1 3 424.375 2.808 50 0 HFAAHM CC(C)Oc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(S(C)(=O)=O)CC3)cc1 ZINC000019819470 558289944 /nfs/dbraw/zinc/28/99/44/558289944.db2.gz KGCWMWKDCHBBCH-UHFFFAOYSA-N -1 3 410.517 2.597 50 0 HFAAHM Cc1nnc(SCC(=O)c2ccc([N-]S(C)(=O)=O)cc2)n1Cc1ccccc1 ZINC000021096742 558431150 /nfs/dbraw/zinc/43/11/50/558431150.db2.gz KPDQMNTVBDYUIX-UHFFFAOYSA-N -1 3 416.528 2.981 50 0 HFAAHM CCCNC(=O)NC(=O)CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[n-]1 ZINC000012809097 558474365 /nfs/dbraw/zinc/47/43/65/558474365.db2.gz WAZWNOZMBNKGRE-UHFFFAOYSA-N -1 3 420.882 2.502 50 0 HFAAHM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2F)ccc1OC ZINC000013680918 558566618 /nfs/dbraw/zinc/56/66/18/558566618.db2.gz WAJFJNQKMPCHKZ-UHFFFAOYSA-N -1 3 417.256 2.757 50 0 HFAAHM CCN(CC)[C@H](CNC(=O)c1ccccc1[N-]S(C)(=O)=O)c1cccc(OC)c1 ZINC000024830701 558614698 /nfs/dbraw/zinc/61/46/98/558614698.db2.gz SFZBCKBCWDIGGQ-HXUWFJFHSA-N -1 3 419.547 2.880 50 0 HFAAHM COc1ccc(Br)cc1CN(C)C(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000014183877 558629369 /nfs/dbraw/zinc/62/93/69/558629369.db2.gz UULYIUXBASQUDX-UHFFFAOYSA-N -1 3 402.252 2.910 50 0 HFAAHM COc1ccc(Br)cc1CN(C)C(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000014183877 558629371 /nfs/dbraw/zinc/62/93/71/558629371.db2.gz UULYIUXBASQUDX-UHFFFAOYSA-N -1 3 402.252 2.910 50 0 HFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1nc2c(cc(F)cc2F)s1 ZINC000014250302 558649738 /nfs/dbraw/zinc/64/97/38/558649738.db2.gz FMQAGPSIIFVRNH-UHFFFAOYSA-N -1 3 402.382 2.607 50 0 HFAAHM CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)N3CCCC[C@H]3C)c([O-])c2c1 ZINC000004669944 558880747 /nfs/dbraw/zinc/88/07/47/558880747.db2.gz PLOUCPOLZBNCAJ-CQSZACIVSA-N -1 3 405.520 2.573 50 0 HFAAHM CCOc1ccc(CC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3[N-]S(=O)(=O)c2cccs2)cc1 ZINC000097151674 558997325 /nfs/dbraw/zinc/99/73/25/558997325.db2.gz FCPIKRWDBPAIQG-BQFCYCMXSA-N -1 3 420.556 2.657 50 0 HFAAHM CCOC(CNC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(C)cc1)c1ccco1)OCC ZINC000004730621 559022749 /nfs/dbraw/zinc/02/27/49/559022749.db2.gz WCIKVLYVCKKCMU-QGZVFWFLSA-N -1 3 424.519 2.513 50 0 HFAAHM CCOc1ccc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1OC ZINC000011450187 559076625 /nfs/dbraw/zinc/07/66/25/559076625.db2.gz HDSDULKNJCDGDV-UHFFFAOYSA-N -1 3 424.544 2.739 50 0 HFAAHM COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1ccc([O-])cn1 ZINC000095512992 559084384 /nfs/dbraw/zinc/08/43/84/559084384.db2.gz AXZGGNOJGKLWMT-UHFFFAOYSA-N -1 3 401.482 2.927 50 0 HFAAHM COC(=O)c1[n-]n(-c2ccccc2Cl)c2c(O)n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000103129991 559154645 /nfs/dbraw/zinc/15/46/45/559154645.db2.gz BNFAIQBZXQFKSK-HOCLYGCPSA-N -1 3 418.236 2.901 50 0 HFAAHM COCCC[N-]S(=O)(=O)[C@H]1CON(C)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000247888680 559188042 /nfs/dbraw/zinc/18/80/42/559188042.db2.gz SNPHLNZKUDOSEH-SFTDATJTSA-N -1 3 420.531 2.508 50 0 HFAAHM CC(C)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858255 559263014 /nfs/dbraw/zinc/26/30/14/559263014.db2.gz KFFZKIRCHDGAAS-CQSZACIVSA-N -1 3 422.528 2.923 50 0 HFAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(N3CCCC3=O)c2)cc1OC ZINC000005329647 560565568 /nfs/dbraw/zinc/56/55/68/560565568.db2.gz CJJKLWLZNQVEME-UHFFFAOYSA-N -1 3 406.460 2.640 50 0 HFAAHM CCS(=O)(=O)N1CCCc2cc([N-]S(=O)(=O)c3ccc(OC)cc3)ccc21 ZINC000017316555 560708557 /nfs/dbraw/zinc/70/85/57/560708557.db2.gz XJBZLAQUAKFVJZ-UHFFFAOYSA-N -1 3 410.517 2.598 50 0 HFAAHM Nc1nc([O-])c([C@@]2(O)C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)s1 ZINC000017878903 560729854 /nfs/dbraw/zinc/72/98/54/560729854.db2.gz UINSKUUFZXNLBL-KBXCAEBGSA-N -1 3 422.293 2.685 50 0 HFAAHM CCOc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)NC(C)(C)C)cc1 ZINC000051316523 560856371 /nfs/dbraw/zinc/85/63/71/560856371.db2.gz CJAGZHMDUADSBH-UHFFFAOYSA-N -1 3 401.492 2.514 50 0 HFAAHM CCOc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)NC(C)(C)C)cc1 ZINC000051316523 560856372 /nfs/dbraw/zinc/85/63/72/560856372.db2.gz CJAGZHMDUADSBH-UHFFFAOYSA-N -1 3 401.492 2.514 50 0 HFAAHM COc1cc(CNC(=O)c2cc3c(cc2[O-])OCO3)ccc1OC[C@@H]1CCCO1 ZINC000048252821 568434365 /nfs/dbraw/zinc/43/43/65/568434365.db2.gz PEGQTEYHGLJKLC-AWEZNQCLSA-N -1 3 401.415 2.617 50 0 HFAAHM Cc1nc(C)c(CC(=O)N2CCC[C@@H](C[N-]S(=O)(=O)c3cccs3)C2)s1 ZINC000014962167 568487185 /nfs/dbraw/zinc/48/71/85/568487185.db2.gz DOVNUVBDYQKQNI-AWEZNQCLSA-N -1 3 413.590 2.581 50 0 HFAAHM Cc1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)c(C)c1 ZINC000020412340 568605405 /nfs/dbraw/zinc/60/54/05/568605405.db2.gz KZMAMVBEMLIXLI-FQEVSTJZSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM Cc1ccc(-n2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)c(C)c1 ZINC000020412340 568605407 /nfs/dbraw/zinc/60/54/07/568605407.db2.gz KZMAMVBEMLIXLI-FQEVSTJZSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM CCOC(=O)c1c(-c2ccc(F)cc2)csc1[N-]C(=O)C(=O)N[C@@H](CC)CO ZINC000095461264 568620701 /nfs/dbraw/zinc/62/07/01/568620701.db2.gz HHJSUFNVRGZHRB-ZDUSSCGKSA-N -1 3 408.451 2.557 50 0 HFAAHM COc1cc(OC)c([C@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCOCC2)cc1OC ZINC000095480273 568633140 /nfs/dbraw/zinc/63/31/40/568633140.db2.gz RZSHBYMTRCTGMI-CYBMUJFWSA-N -1 3 403.435 2.677 50 0 HFAAHM O=C([C@H]1COc2cc(S(=O)(=O)[N-]c3ccccc3F)ccc2O1)N1CCCCC1 ZINC000020989677 568655622 /nfs/dbraw/zinc/65/56/22/568655622.db2.gz BRINFXJMYCIQBZ-LJQANCHMSA-N -1 3 420.462 2.779 50 0 HFAAHM CS(=O)(=O)[N-]c1cccc2c1ccn2CC(=O)NCCc1c[nH]c2ccccc12 ZINC000096223236 568705966 /nfs/dbraw/zinc/70/59/66/568705966.db2.gz AEAWQZQNQYJOFX-UHFFFAOYSA-N -1 3 410.499 2.853 50 0 HFAAHM CCN1CCN(c2nc3c(c(=O)[n-]2)[C@H](c2c(F)cccc2Cl)CC(=O)N3)CC1 ZINC000670416201 568768204 /nfs/dbraw/zinc/76/82/04/568768204.db2.gz YKPVWQTWYQEXAR-NSHDSACASA-N -1 3 405.861 2.591 50 0 HFAAHM Cc1ccc([C@@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)N2CCN(C)CC2)cc1 ZINC000022582614 568770821 /nfs/dbraw/zinc/77/08/21/568770821.db2.gz UHUULVBBNACXSF-LJQANCHMSA-N -1 3 409.502 2.540 50 0 HFAAHM CCOC(=O)C1CCN([C@@H](c2sc3ncnn3c2[O-])c2cccc(OC)c2)CC1 ZINC000022609803 568771995 /nfs/dbraw/zinc/77/19/95/568771995.db2.gz PJOMQCVDSCLBEI-MRXNPFEDSA-N -1 3 416.503 2.870 50 0 HFAAHM COC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)N[C@@H](C)c1cc2ccccc2o1 ZINC000031617923 568837000 /nfs/dbraw/zinc/83/70/00/568837000.db2.gz DFZHHLVEFSCAJM-JTQLQIEISA-N -1 3 401.444 2.581 50 0 HFAAHM COc1cc([C@@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)cc(Cl)c1[O-] ZINC000012507031 568839419 /nfs/dbraw/zinc/83/94/19/568839419.db2.gz YYBJZIHQFPEDJH-QGZVFWFLSA-N -1 3 415.837 2.662 50 0 HFAAHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3nncs3)ccc2C)cc1 ZINC000003277018 568871176 /nfs/dbraw/zinc/87/11/76/568871176.db2.gz SDMKPIYTJKKKJY-UHFFFAOYSA-N -1 3 404.473 2.908 50 0 HFAAHM O=C(NCc1cccnc1)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl ZINC000001430089 568939699 /nfs/dbraw/zinc/93/96/99/568939699.db2.gz KAGIYCGUQJLMPS-UHFFFAOYSA-N -1 3 400.287 2.759 50 0 HFAAHM CCCCN1C(=O)c2ccc(C(=O)[N-]n3c(C)nc4sccc4c3=O)cc2C1=O ZINC000012774783 568953699 /nfs/dbraw/zinc/95/36/99/568953699.db2.gz XEVUBTOILVXHRN-UHFFFAOYSA-N -1 3 410.455 2.546 50 0 HFAAHM Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000004278316 568958186 /nfs/dbraw/zinc/95/81/86/568958186.db2.gz JSFUKSWYJAWMFZ-ZDUSSCGKSA-N -1 3 405.410 2.706 50 0 HFAAHM O=C([N-]N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc2c(c1)OCO2 ZINC000008132043 568975656 /nfs/dbraw/zinc/97/56/56/568975656.db2.gz YHGYORKKBLRMGY-UHFFFAOYSA-N -1 3 415.405 2.556 50 0 HFAAHM CCOc1ccc(OCC)c(NC(=O)C=C2[N-]S(=O)(=O)c3ccccc3N2)c1 ZINC000015826677 569011566 /nfs/dbraw/zinc/01/15/66/569011566.db2.gz JCEUSCCEAFTUHP-UHFFFAOYSA-N -1 3 403.460 2.835 50 0 HFAAHM COc1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000012868412 569012306 /nfs/dbraw/zinc/01/23/06/569012306.db2.gz IHVSEBVZRYREBU-UHFFFAOYSA-N -1 3 424.906 2.598 50 0 HFAAHM CC[C@@H](C)n1c([O-])c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=S ZINC000009350076 569042735 /nfs/dbraw/zinc/04/27/35/569042735.db2.gz MWTJQNDRKHIUGV-MEBBXXQBSA-N -1 3 419.503 2.523 50 0 biogenic HFAAHM Cc1nn(C[C@@H](C)C(=O)N2NC(C)=C[C@]2([O-])C(F)(F)F)c(C)c1Br ZINC000006526400 569063222 /nfs/dbraw/zinc/06/32/22/569063222.db2.gz ODAUZDJEVGVPGZ-UHLUBPPHSA-N -1 3 411.222 2.758 50 0 HFAAHM CC[C@@]1(C)NC(=O)N([N-]C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)C1=O ZINC000006589007 569068174 /nfs/dbraw/zinc/06/81/74/569068174.db2.gz QXZBCXJRPRLEDX-HXUWFJFHSA-N -1 3 409.471 2.966 50 0 HFAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCc1nnc(Cc2cccc(C)c2)[nH]1 ZINC000064969860 569138597 /nfs/dbraw/zinc/13/85/97/569138597.db2.gz CXZLUORLKNKKIN-UHFFFAOYSA-N -1 3 420.922 2.887 50 0 HFAAHM Cn1cc(CC[N-]S(=O)(=O)c2ccc(Br)s2)c2cccnc21 ZINC000065163031 569188333 /nfs/dbraw/zinc/18/83/33/569188333.db2.gz CCWJYTLHOWDTMQ-UHFFFAOYSA-N -1 3 400.323 2.918 50 0 HFAAHM COc1ccc(CNC(=O)N2CCc3c(nc(-c4ccc(OC)cc4)[n-]c3=O)C2)cc1 ZINC000065260324 569209666 /nfs/dbraw/zinc/20/96/66/569209666.db2.gz AIBPWGWZRMVAFZ-UHFFFAOYSA-N -1 3 420.469 2.722 50 0 HFAAHM COc1cc([C@H](CC(=O)NCc2ccccn2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524730394 569211960 /nfs/dbraw/zinc/21/19/60/569211960.db2.gz HXRHIGXHLPUTDC-INIZCTEOSA-N -1 3 410.426 2.601 50 0 biogenic HFAAHM Cc1ccc(C)n1C1CCN(C(=O)CNC(=O)c2c[n-]c3ccccc3c2=O)CC1 ZINC000065549138 569234856 /nfs/dbraw/zinc/23/48/56/569234856.db2.gz AOOGQACMCQFCMB-UHFFFAOYSA-N -1 3 406.486 2.540 50 0 HFAAHM Cc1ccc(C)c(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCc2cccnc2)c1 ZINC000017026698 569271826 /nfs/dbraw/zinc/27/18/26/569271826.db2.gz OEUXJSHGUYVAFT-UHFFFAOYSA-N -1 3 420.498 2.539 50 0 HFAAHM COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1oc2ccccc2c(=O)c1[O-] ZINC000253396956 569365270 /nfs/dbraw/zinc/36/52/70/569365270.db2.gz BIHDBHLTHCBYIS-ZDUSSCGKSA-N -1 3 400.383 2.916 50 0 biogenic HFAAHM CC(=O)N1CCCc2ccc(S(=O)(=O)[N-]c3cc(-c4nc[nH]n4)ccc3F)cc21 ZINC000253424973 569368056 /nfs/dbraw/zinc/36/80/56/569368056.db2.gz NCHDDJYMLMOHOO-UHFFFAOYSA-N -1 3 415.450 2.711 50 0 HFAAHM COc1ccc(CCS(=O)(=O)[N-]C[C@](O)(c2ccsc2)c2ccco2)cc1 ZINC000253473609 569381526 /nfs/dbraw/zinc/38/15/26/569381526.db2.gz WRVRUSNTNJMHSX-IBGZPJMESA-N -1 3 407.513 2.748 50 0 HFAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000008883459 571140823 /nfs/dbraw/zinc/14/08/23/571140823.db2.gz ZTHBQQVBHDCBOW-UHFFFAOYSA-N -1 3 417.472 2.745 50 0 HFAAHM C[C@]1(c2cccc(NC(=O)c3nn(-c4ccccc4)c4c3CCC4)c2)NC(=O)[N-]C1=O ZINC000040110961 571169337 /nfs/dbraw/zinc/16/93/37/571169337.db2.gz PRCISGLNKXLCSX-HSZRJFAPSA-N -1 3 415.453 2.668 50 0 HFAAHM COc1ccc(CCS(=O)(=O)[N-]C[C@](O)(c2ccoc2)c2cccs2)cc1 ZINC000245026606 571212127 /nfs/dbraw/zinc/21/21/27/571212127.db2.gz NCUPKCSNFIFLBZ-IBGZPJMESA-N -1 3 407.513 2.748 50 0 HFAAHM O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2cccnc2)c1 ZINC000009379065 571253591 /nfs/dbraw/zinc/25/35/91/571253591.db2.gz HZLWPFDXIVMSMV-UHFFFAOYSA-N -1 3 416.890 2.539 50 0 HFAAHM CCOC(=O)c1c(C)c(C)sc1[N-]C(=O)c1nc(S(C)(=O)=O)ncc1Cl ZINC000009431677 571258507 /nfs/dbraw/zinc/25/85/07/571258507.db2.gz ZKUVLNCNLRJBJP-UHFFFAOYSA-N -1 3 417.896 2.641 50 0 HFAAHM COc1ccc(CNC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccccc2)cc1 ZINC000009434207 571258715 /nfs/dbraw/zinc/25/87/15/571258715.db2.gz ORLLRLCIYJQBFB-UHFFFAOYSA-N -1 3 421.482 2.526 50 0 HFAAHM COc1ccc(CNC(=O)CSc2nc3n[n-]cc3c(=O)n2-c2ccccc2)cc1 ZINC000009434207 571258716 /nfs/dbraw/zinc/25/87/16/571258716.db2.gz ORLLRLCIYJQBFB-UHFFFAOYSA-N -1 3 421.482 2.526 50 0 HFAAHM CC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@H]1c1cccc2nccnc21 ZINC000009764073 571284896 /nfs/dbraw/zinc/28/48/96/571284896.db2.gz WZWPZEVBTVWBPU-IBGZPJMESA-N -1 3 409.471 2.699 50 0 HFAAHM CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N(CC)CCO3)cc1 ZINC000009828221 571286759 /nfs/dbraw/zinc/28/67/59/571286759.db2.gz OIPXLGUYTBMJET-UHFFFAOYSA-N -1 3 417.487 2.690 50 0 HFAAHM C[C@@H](Sc1nc2ccccc2c(=O)[n-]1)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000006476821 132311157 /nfs/dbraw/zinc/31/11/57/132311157.db2.gz TXWINAKJTCCQLN-CQSZACIVSA-N -1 3 410.499 2.879 50 0 HFAAHM C[C@H](Sc1nc2ccccc2c(=O)[n-]1)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000006476664 132311190 /nfs/dbraw/zinc/31/11/90/132311190.db2.gz TXWINAKJTCCQLN-AWEZNQCLSA-N -1 3 410.499 2.879 50 0 HFAAHM CC(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1 ZINC000012408364 132359581 /nfs/dbraw/zinc/35/95/81/132359581.db2.gz UFTMMAOENBFBRI-MRXNPFEDSA-N -1 3 409.490 2.948 50 0 HFAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)NCCc3ccc(F)cc3)cc(C(C)C)nc21 ZINC000032060216 521613869 /nfs/dbraw/zinc/61/38/69/521613869.db2.gz KVNFMBIHSNDGJQ-UHFFFAOYSA-N -1 3 412.465 2.730 50 0 HFAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)Nc3ccc4c(c3)OCCO4)cc(C(C)C)nc21 ZINC000032031747 521614695 /nfs/dbraw/zinc/61/46/95/521614695.db2.gz DMWSBDNZSQZROV-UHFFFAOYSA-N -1 3 424.457 2.642 50 0 HFAAHM COc1cc(F)c(S(=O)(=O)[N-]C[C@@H](c2ccccc2)N2CCCC2)cc1OC ZINC000045797624 522582976 /nfs/dbraw/zinc/58/29/76/522582976.db2.gz KBRNCLUTVZMFFE-KRWDZBQOSA-N -1 3 408.495 2.958 50 0 HFAAHM COc1ccc(CNC(=O)c2cc(C(C)C)nc3c2c(=O)[n-]c(=O)n3CC(C)C)cc1 ZINC000032059741 524065459 /nfs/dbraw/zinc/06/54/59/524065459.db2.gz IMVPSGLKDUBBOZ-UHFFFAOYSA-N -1 3 424.501 2.803 50 0 HFAAHM O=c1[n-]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1C1Cc2ccccc2C1 ZINC000001033978 557148978 /nfs/dbraw/zinc/14/89/78/557148978.db2.gz GCDNHSMMNWRNHG-UHFFFAOYSA-N -1 3 419.503 2.616 50 0 HFAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1N ZINC000003885509 557502546 /nfs/dbraw/zinc/50/25/46/557502546.db2.gz YRAPMRASARDBGW-UHFFFAOYSA-N -1 3 404.229 2.683 50 0 HFAAHM Cc1nc(C)c(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)[n-]1 ZINC000019937478 558312516 /nfs/dbraw/zinc/31/25/16/558312516.db2.gz VNWQSHSZYKXZLV-UHFFFAOYSA-N -1 3 416.525 2.863 50 0 HFAAHM Cc1ccc(=O)n(C(C(=O)NCc2ccc3c(c2)OCO3)=C([O-])c2ccc(F)cc2)c1 ZINC000012629750 558441297 /nfs/dbraw/zinc/44/12/97/558441297.db2.gz VNUDCYXXSZPCQZ-OAQYLSRUSA-N -1 3 422.412 2.765 50 0 HFAAHM Cc1ccc(=O)n(C(C(=O)NCc2ccc3c(c2)OCO3)=C([O-])c2ccc(F)cc2)c1 ZINC000012629753 558441361 /nfs/dbraw/zinc/44/13/61/558441361.db2.gz VNUDCYXXSZPCQZ-NRFANRHFSA-N -1 3 422.412 2.765 50 0 HFAAHM Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C3CC3)c2)c(C)[nH]1 ZINC000022416563 558488371 /nfs/dbraw/zinc/48/83/71/558488371.db2.gz YRTZOXUPGCJTGF-UHFFFAOYSA-N -1 3 410.879 2.765 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCc1ccccc1OC(F)F ZINC000022604298 558500440 /nfs/dbraw/zinc/50/04/40/558500440.db2.gz DDWQIXMPPKBVOS-HNNXBMFYSA-N -1 3 418.487 2.969 50 0 HFAAHM COC(=O)c1sc2[n-]c(CN(C)Cc3ccc(OC)c(OC)c3)nc(=O)c2c1C ZINC000023330237 558549445 /nfs/dbraw/zinc/54/94/45/558549445.db2.gz DVURNMFJCURMDJ-UHFFFAOYSA-N -1 3 417.487 2.729 50 0 HFAAHM O=C(NCc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)c1ccccc1Br ZINC000013722073 558582490 /nfs/dbraw/zinc/58/24/90/558582490.db2.gz XLFHYSFXQUXXPY-UHFFFAOYSA-N -1 3 424.258 2.801 50 0 HFAAHM CCOC(=O)c1csc(N2N=C(c3cccc(O)c3)C[C@]2([O-])C(F)(F)F)n1 ZINC000004478291 558601394 /nfs/dbraw/zinc/60/13/94/558601394.db2.gz CWVINXVAMQWEFR-HNNXBMFYSA-N -1 3 401.366 2.891 50 0 HFAAHM Cc1ccc(CNC(=O)[C@H](C)[N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1 ZINC000014251506 558650052 /nfs/dbraw/zinc/65/00/52/558650052.db2.gz PVUHENXSWPYHJV-ZDUSSCGKSA-N -1 3 400.422 2.997 50 0 HFAAHM CCCn1c(=O)[n-]c(=O)c2cc(C(=O)Nc3cc(C)c(Cl)cc3OC)cnc21 ZINC000029602344 558717594 /nfs/dbraw/zinc/71/75/94/558717594.db2.gz JWWKIWGEJCAEQD-UHFFFAOYSA-N -1 3 402.838 2.718 50 0 HFAAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccccc1OC(F)F ZINC000001003573 558836115 /nfs/dbraw/zinc/83/61/15/558836115.db2.gz IIBMAKKBCPWZHE-ZDUSSCGKSA-N -1 3 403.385 2.865 50 0 HFAAHM C[C@H](Sc1nc2ccc(F)cc2c(=O)[n-]1)C(=O)NC(=O)NCc1ccccc1 ZINC000058008683 558894913 /nfs/dbraw/zinc/89/49/13/558894913.db2.gz ZDMPRPSADOZKGR-NSHDSACASA-N -1 3 400.435 2.981 50 0 HFAAHM COc1ccc(N2C[C@@H](C(=O)Nc3nc(-c4ccc(Cl)cc4)n[n-]3)CC2=O)cc1 ZINC000058228435 558913881 /nfs/dbraw/zinc/91/38/81/558913881.db2.gz PTYVHGPJHXMJGE-ZDUSSCGKSA-N -1 3 411.849 2.547 50 0 HFAAHM COCCCN1CCc2nc(SCC(=O)Nc3cc(C)cc(C)c3)[n-]c(=O)c2C1 ZINC000033331759 559062535 /nfs/dbraw/zinc/06/25/35/559062535.db2.gz JUEQOQJDVVNNQN-UHFFFAOYSA-N -1 3 416.547 2.924 50 0 HFAAHM O=C(c1cnc(Cc2c(Cl)cccc2Cl)[n-]c1=O)N1CCc2n[nH]cc2C1 ZINC000091680321 559072960 /nfs/dbraw/zinc/07/29/60/559072960.db2.gz PTNITSIZAKJIRL-UHFFFAOYSA-N -1 3 404.257 2.589 50 0 HFAAHM COC(=O)c1[n-]n(-c2ccccc2Cl)c2c(O)n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000103129989 559154682 /nfs/dbraw/zinc/15/46/82/559154682.db2.gz BNFAIQBZXQFKSK-ZBFHGGJFSA-N -1 3 418.236 2.901 50 0 HFAAHM CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000100563759 559227760 /nfs/dbraw/zinc/22/77/60/559227760.db2.gz PESSLEIJSSSMRT-SJLPKXTDSA-N -1 3 411.845 2.946 50 0 HFAAHM Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)[N-]c1ccc(C(C)C)cc1 ZINC000011858081 559262695 /nfs/dbraw/zinc/26/26/95/559262695.db2.gz WPAAFIZFCINGII-UHFFFAOYSA-N -1 3 422.528 2.986 50 0 HFAAHM CCc1ccc([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1 ZINC000011858130 559262698 /nfs/dbraw/zinc/26/26/98/559262698.db2.gz UEBNHILMJZLGBD-UHFFFAOYSA-N -1 3 422.528 2.733 50 0 HFAAHM COc1ccccc1N1CCN(C[C@H](CC(=O)Nc2ccc(F)cc2)C(=O)[O-])CC1 ZINC000061722091 560538008 /nfs/dbraw/zinc/53/80/08/560538008.db2.gz GCYUDTLLNCZDHA-INIZCTEOSA-N -1 3 415.465 2.686 50 0 HFAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCS3(=O)=O)cc2)cc1 ZINC000005250697 560551329 /nfs/dbraw/zinc/55/13/29/560551329.db2.gz UKKWNOXCZACDJN-UHFFFAOYSA-N -1 3 410.517 2.816 50 0 HFAAHM CCOC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)Nc1cc(Cl)ccc1OC ZINC000005251686 560551480 /nfs/dbraw/zinc/55/14/80/560551480.db2.gz YMKJOCYOWFFSLX-UHFFFAOYSA-N -1 3 411.867 2.648 50 0 HFAAHM CCn1nccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1 ZINC000002760218 560587606 /nfs/dbraw/zinc/58/76/06/560587606.db2.gz BTSCHYLGAKJBEB-UHFFFAOYSA-N -1 3 400.460 2.965 50 0 HFAAHM CCOC(=O)c1c([N-]C(=O)COC(=O)c2sc(C)nc2C)oc(C)c1C(C)=O ZINC000005506428 560599027 /nfs/dbraw/zinc/59/90/27/560599027.db2.gz CVYOWLUEQGOULL-UHFFFAOYSA-N -1 3 408.432 2.836 50 0 HFAAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc(Cl)c(F)c4)C(=O)[C@H]23)c(OC)c1 ZINC000101359075 560792489 /nfs/dbraw/zinc/79/24/89/560792489.db2.gz YETXCUBKAZIXHB-NVXWUHKLSA-N -1 3 404.781 2.789 50 0 HFAAHM Cc1ccc(C(C)C)cc1CN1c2ccccc2[C@](O)(c2sc(N)nc2[O-])C1=O ZINC000101495496 560796323 /nfs/dbraw/zinc/79/63/23/560796323.db2.gz PWLSMOUEIRLDLQ-AVRDEDQJSA-N -1 3 409.511 2.810 50 0 HFAAHM CCOc1ccccc1N1CCN(C(=O)c2c[n-]c3cc(OC)ccc3c2=O)CC1 ZINC000046762926 560869578 /nfs/dbraw/zinc/86/95/78/560869578.db2.gz SFDFSZFIAWYPHP-UHFFFAOYSA-N -1 3 407.470 2.898 50 0 HFAAHM O=C(NCCNC(=O)c1ccc([O-])cc1)c1cc(-c2ccco2)nn1-c1ccccc1 ZINC000048273665 568434035 /nfs/dbraw/zinc/43/40/35/568434035.db2.gz GFLJHWASAJQTAB-UHFFFAOYSA-N -1 3 416.437 2.998 50 0 HFAAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)N4CCCC4)C3)c2)n1 ZINC000048252371 568434297 /nfs/dbraw/zinc/43/42/97/568434297.db2.gz RZLDRMHMIFIJOI-KRWDZBQOSA-N -1 3 423.517 2.866 50 0 HFAAHM Cc1ccc(-n2c(=O)[nH]c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c2=O)c(C)c1 ZINC000020412344 568605376 /nfs/dbraw/zinc/60/53/76/568605376.db2.gz KZMAMVBEMLIXLI-HXUWFJFHSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM Cc1ccc(-n2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)c(C)c1 ZINC000020412344 568605378 /nfs/dbraw/zinc/60/53/78/568605378.db2.gz KZMAMVBEMLIXLI-HXUWFJFHSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM COc1ccc([N-]S(=O)(=O)c2cnn(-c3cc(C)ccn3)c2)c(Br)n1 ZINC000095430747 568608944 /nfs/dbraw/zinc/60/89/44/568608944.db2.gz KVUMOSPMISELDI-UHFFFAOYSA-N -1 3 424.280 2.543 50 0 HFAAHM COC(=O)c1ccc(Cl)cc1S(=O)(=O)[N-][C@]1(C)CCCC[C@H]1C(=O)OC ZINC000095443826 568611203 /nfs/dbraw/zinc/61/12/03/568611203.db2.gz AMUOGDQITOEZDH-SUMWQHHRSA-N -1 3 403.884 2.527 50 0 HFAAHM COC(=O)c1ccc(Cl)cc1S(=O)(=O)[N-][C@]1(C)CCCC[C@@H]1C(=O)OC ZINC000095443824 568611326 /nfs/dbraw/zinc/61/13/26/568611326.db2.gz AMUOGDQITOEZDH-CXAGYDPISA-N -1 3 403.884 2.527 50 0 HFAAHM Cc1ccc(-c2nnc(CCC(=O)Nc3cccc([C@]4(C)NC(=O)[N-]C4=O)c3)o2)cc1 ZINC000040111177 568623809 /nfs/dbraw/zinc/62/38/09/568623809.db2.gz URPSJAJFTVCLKY-QFIPXVFZSA-N -1 3 419.441 2.671 50 0 HFAAHM COc1cc([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OC(=O)c1cccs1 ZINC000020895557 568648759 /nfs/dbraw/zinc/64/87/59/568648759.db2.gz LBBGCTRGOYRBAJ-INIZCTEOSA-N -1 3 419.484 2.977 50 0 HFAAHM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2CN2CCC[C@@H]2C(N)=O)cc1C ZINC000225695117 568664978 /nfs/dbraw/zinc/66/49/78/568664978.db2.gz HDMCTFZEGWECOH-GOSISDBHSA-N -1 3 417.531 2.563 50 0 HFAAHM O=c1[n-]n(C2CCOCC2)c2c1[C@@H](c1cc3ccccc3[nH]c1=O)SCC(=O)N2 ZINC000096116748 568696121 /nfs/dbraw/zinc/69/61/21/568696121.db2.gz FMMSJQISCWRHNH-QGZVFWFLSA-N -1 3 412.471 2.556 50 0 HFAAHM O=C(CSc1nc(-c2ccccc2)nc2cc(=O)[n-]n21)N1CCc2ccccc2C1 ZINC000021537390 568712492 /nfs/dbraw/zinc/71/24/92/568712492.db2.gz LNVWFFFRRAXLGA-UHFFFAOYSA-N -1 3 417.494 2.762 50 0 HFAAHM COc1ccc(-c2nc3cc(=O)[n-]n3c(SCC(=O)N3CCCC[C@H]3C)n2)cc1 ZINC000021537290 568712508 /nfs/dbraw/zinc/71/25/08/568712508.db2.gz YEPUITXVKBNYJL-CYBMUJFWSA-N -1 3 413.503 2.586 50 0 HFAAHM CN1CCc2cc([C@@H](O)C[N-]S(=O)(=O)c3ccc(Br)s3)ccc21 ZINC000096362783 568739343 /nfs/dbraw/zinc/73/93/43/568739343.db2.gz KBIRXSFRWBZQQR-ZDUSSCGKSA-N -1 3 417.350 2.515 50 0 HFAAHM Cc1c([O-])ccc2c(CN3CCN(Cc4cn5ccccc5n4)CC3)cc(=O)oc12 ZINC000021866475 568755658 /nfs/dbraw/zinc/75/56/58/568755658.db2.gz XLKZVNFRLYMUFA-UHFFFAOYSA-N -1 3 404.470 2.773 50 0 HFAAHM CN1CCN(c2nc3c(c(=O)[n-]2)[C@H](c2ccc(Cl)cc2Cl)CC(=O)N3)CC1 ZINC000670416114 568767792 /nfs/dbraw/zinc/76/77/92/568767792.db2.gz MLEOJSMFFUTLPI-LBPRGKRZSA-N -1 3 408.289 2.715 50 0 HFAAHM CCOC(=O)c1[n-]c(COC(=O)c2ccc3c(c2)OCCO3)c(C(=O)OCC)c1C ZINC000002616878 568785707 /nfs/dbraw/zinc/78/57/07/568785707.db2.gz HCHKBXDHLIWFLO-UHFFFAOYSA-N -1 3 417.414 2.805 50 0 HFAAHM COc1cc(OC)c(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)[n-]2)cc1Cl ZINC000057520992 568849970 /nfs/dbraw/zinc/84/99/70/568849970.db2.gz CNJNSLHNTDFWOL-UHFFFAOYSA-N -1 3 408.867 2.961 50 0 HFAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1F)Nc1nc(-c2cccnc2)cs1 ZINC000012638674 568883911 /nfs/dbraw/zinc/88/39/11/568883911.db2.gz LZHPGUWUUWUFPS-UHFFFAOYSA-N -1 3 406.464 2.651 50 0 HFAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F)N1CCc2ccccc2C1 ZINC000003429196 568901124 /nfs/dbraw/zinc/90/11/24/568901124.db2.gz UDZQMFJMJCRSRI-UHFFFAOYSA-N -1 3 412.433 2.959 50 0 HFAAHM COc1ccc(-n2c(=O)c([C@@H]3NCCc4c5ccccc5[nH]c43)c([O-])[nH]c2=S)cc1 ZINC000001318094 568913936 /nfs/dbraw/zinc/91/39/36/568913936.db2.gz JOSHOVLDVKDOCJ-IBGZPJMESA-N -1 3 420.494 2.952 50 0 biogenic HFAAHM O=C(COc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1cccnc1)NC1CCCC1 ZINC000016623223 568928293 /nfs/dbraw/zinc/92/82/93/568928293.db2.gz HBXKMBAQBAMMHW-UHFFFAOYSA-N -1 3 423.922 2.651 50 0 HFAAHM CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCc1c(C)nc[n-]c1=O ZINC000031659731 568929113 /nfs/dbraw/zinc/92/91/13/568929113.db2.gz DYOXVUZPGSOYSY-UHFFFAOYSA-N -1 3 411.289 2.805 50 0 HFAAHM Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCc2ccccc2)c1 ZINC000004061365 568937177 /nfs/dbraw/zinc/93/71/77/568937177.db2.gz GILMGZXOYNNYAR-UHFFFAOYSA-N -1 3 405.483 2.835 50 0 HFAAHM COc1ccccc1CNC(=O)[C@H](C)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000012754036 568942113 /nfs/dbraw/zinc/94/21/13/568942113.db2.gz PDTPOJGFEWVHBX-INIZCTEOSA-N -1 3 411.502 2.756 50 0 HFAAHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3ccccc3)[n-]c2=O)cc1 ZINC000004251408 568955226 /nfs/dbraw/zinc/95/52/26/568955226.db2.gz IEBHXBDZWJAESY-UHFFFAOYSA-N -1 3 408.443 2.631 50 0 HFAAHM C[C@]1(c2cccc(C(=O)OCC(=O)c3ccc4c(c3)CCCC4)c2)NC(=O)[N-]C1=O ZINC000084668193 568955431 /nfs/dbraw/zinc/95/54/31/568955431.db2.gz LJVMIWKWKWBGCX-HSZRJFAPSA-N -1 3 406.438 2.660 50 0 HFAAHM [O-]c1ccc(C=C(c2nnnn2-c2ccccc2)c2nnnn2-c2ccccc2)cc1 ZINC000004291714 568959709 /nfs/dbraw/zinc/95/97/09/568959709.db2.gz WZLBCFDWCNYJBF-UHFFFAOYSA-N -1 3 408.425 2.933 50 0 HFAAHM COC(=O)CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2F)ccc1Cl ZINC000008128536 568974964 /nfs/dbraw/zinc/97/49/64/568974964.db2.gz MUHHMVRWDBQOKA-UHFFFAOYSA-N -1 3 414.842 2.573 50 0 HFAAHM CC(C)[C@@H](NC(=O)CC[N-]S(=O)(=O)c1cccs1)c1nc2ccccc2[nH]1 ZINC000008215836 568982944 /nfs/dbraw/zinc/98/29/44/568982944.db2.gz XEJRXIHWIJDANE-QGZVFWFLSA-N -1 3 406.533 2.806 50 0 HFAAHM COc1ccc([C@H]2CCCCCN2C(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1 ZINC000008394512 568998824 /nfs/dbraw/zinc/99/88/24/568998824.db2.gz UAPXYAXJASXNIU-HXUWFJFHSA-N -1 3 407.470 2.842 50 0 HFAAHM O=C(COc1ccc(Cl)cc1Br)[N-]n1cnc2ccccc2c1=O ZINC000012822041 569005860 /nfs/dbraw/zinc/00/58/60/569005860.db2.gz OLJLZIOIWRJKIB-UHFFFAOYSA-N -1 3 408.639 2.962 50 0 HFAAHM O=C(C=C1[N-]S(=O)(=O)c2ccccc2N1)Nc1ccc(Br)cc1F ZINC000015826673 569011613 /nfs/dbraw/zinc/01/16/13/569011613.db2.gz XJNXTENSVVRGBU-UHFFFAOYSA-N -1 3 412.240 2.939 50 0 HFAAHM CCCc1cc(OC)ccc1OCCCCN1CCN(CCOCC(=O)[O-])CC1 ZINC000045068923 569012996 /nfs/dbraw/zinc/01/29/96/569012996.db2.gz KVLBIHOJZWGJQQ-UHFFFAOYSA-N -1 3 408.539 2.526 50 0 HFAAHM CC1CCN(C(=O)c2csc(S(=O)(=O)[N-]Cc3ccc4c(c3)OCO4)c2)CC1 ZINC000035405268 569035799 /nfs/dbraw/zinc/03/57/99/569035799.db2.gz DIRWEYKREKGFGI-UHFFFAOYSA-N -1 3 422.528 2.827 50 0 HFAAHM CN(C)c1ccc([C@H](O)C[N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000090611880 569043064 /nfs/dbraw/zinc/04/30/64/569043064.db2.gz XJAQMSQZNCABPM-GFCCVEGCSA-N -1 3 405.339 2.589 50 0 HFAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(-n3cncn3)cc2)cc1Br ZINC000024829016 569067412 /nfs/dbraw/zinc/06/74/12/569067412.db2.gz WOZMOIYQTVGRBK-UHFFFAOYSA-N -1 3 409.265 2.839 50 0 HFAAHM O=C(c1c[nH]c(=O)cc1[O-])N1CC[C@@]2(C1)CCCN(CCC1CCCCC1)C2=O ZINC000426500040 569073221 /nfs/dbraw/zinc/07/32/21/569073221.db2.gz CZZSVIHHNRBKQJ-JOCHJYFZSA-N -1 3 401.507 2.918 50 0 HFAAHM CCN1CCN(c2ncc(-c3cc(=O)[n-]c(Nc4ccc(C)cc4)n3)c(C)n2)CC1 ZINC000036235707 569115224 /nfs/dbraw/zinc/11/52/24/569115224.db2.gz ZCOGXMMTLFKPKY-UHFFFAOYSA-N -1 3 405.506 2.729 50 0 HFAAHM COc1ccccc1NC(=O)CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1 ZINC000006919240 569181644 /nfs/dbraw/zinc/18/16/44/569181644.db2.gz RDDPQQVKANMOFK-UHFFFAOYSA-N -1 3 407.455 2.848 50 0 HFAAHM COc1ccccc1NC(=O)CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1 ZINC000006919240 569181645 /nfs/dbraw/zinc/18/16/45/569181645.db2.gz RDDPQQVKANMOFK-UHFFFAOYSA-N -1 3 407.455 2.848 50 0 HFAAHM COc1ccc(-c2nc3c(c(=O)[n-]2)CCN(C(=O)c2cccc(OC)c2OC)C3)cc1 ZINC000065260277 569211076 /nfs/dbraw/zinc/21/10/76/569211076.db2.gz VWKVANXKEPZANF-UHFFFAOYSA-N -1 3 421.453 2.661 50 0 HFAAHM C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)NCCc1ccccc1 ZINC000007095029 569219586 /nfs/dbraw/zinc/21/95/86/569219586.db2.gz KEGWISKAOHOLPY-HNNXBMFYSA-N -1 3 419.510 2.948 50 0 HFAAHM COc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCc2ccccc2)c1 ZINC000016960682 569269093 /nfs/dbraw/zinc/26/90/93/569269093.db2.gz DPBVMWKJMFFKQT-UHFFFAOYSA-N -1 3 421.482 2.536 50 0 HFAAHM Cc1ccc(C)c(-n2c(=O)[nH]c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c2=O)c1 ZINC000017029356 569272184 /nfs/dbraw/zinc/27/21/84/569272184.db2.gz NPDZBMGCVXUPHH-HXUWFJFHSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM Cc1ccc(C)c(-n2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)c1 ZINC000017029356 569272185 /nfs/dbraw/zinc/27/21/85/569272185.db2.gz NPDZBMGCVXUPHH-HXUWFJFHSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCN(Cc1ccco1)C(C)C)c2=O ZINC000017113367 569274876 /nfs/dbraw/zinc/27/48/76/569274876.db2.gz NJVRUKYINIUSLQ-UHFFFAOYSA-N -1 3 401.488 2.975 50 0 HFAAHM CSCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1 ZINC000002457022 569412277 /nfs/dbraw/zinc/41/22/77/569412277.db2.gz NLAYFBUNYJAJQI-UHFFFAOYSA-N -1 3 410.521 2.750 50 0 HFAAHM C[C@@]1(c2cccc(NC(=O)COc3cccc(Br)c3)c2)NC(=O)[N-]C1=O ZINC000040110869 571169032 /nfs/dbraw/zinc/16/90/32/571169032.db2.gz ZGMKKFMEGFUOEH-SFHVURJKSA-N -1 3 418.247 2.521 50 0 HFAAHM Cc1nc(C)c(CC(=O)NC[C@H](c2ccccc2)N2CCc3sccc3C2)c(=O)[n-]1 ZINC000040112637 571170832 /nfs/dbraw/zinc/17/08/32/571170832.db2.gz PZGVALAMUQMBKH-HXUWFJFHSA-N -1 3 422.554 2.907 50 0 HFAAHM C[C@@]1(c2cccc(NC(=O)c3ccc(NC(=O)c4ccco4)s3)c2)NC(=O)[N-]C1=O ZINC000040117768 571174744 /nfs/dbraw/zinc/17/47/44/571174744.db2.gz OBSQLFVBQLPKRP-FQEVSTJZSA-N -1 3 424.438 2.900 50 0 HFAAHM O=c1ccc(-c2ccco2)nn1CC[N-]S(=O)(=O)c1cccc(Cl)c1Cl ZINC000008954743 571181055 /nfs/dbraw/zinc/18/10/55/571181055.db2.gz SXWIHVYLVPISBO-UHFFFAOYSA-N -1 3 414.270 2.789 50 0 HFAAHM Cc1nc(-c2ccc(NC(=O)NCc3ccc(-n4cccn4)nc3)cc2)cc(=O)[n-]1 ZINC000069741207 571242140 /nfs/dbraw/zinc/24/21/40/571242140.db2.gz LNESXLSWFAGEMV-UHFFFAOYSA-N -1 3 401.430 2.648 50 0 HFAAHM Cc1cccc(NC(=O)CNC(=O)CSc2n[n-]c(-c3cccs3)n2)c1C ZINC000009255380 571243497 /nfs/dbraw/zinc/24/34/97/571243497.db2.gz OQNNYQUSHDUEDD-UHFFFAOYSA-N -1 3 401.517 2.997 50 0 HFAAHM Cc1nc(-c2ccncc2)[n-]c(=O)c1CCC(=O)NC[C@H]1CCN(c2ccccc2)C1 ZINC000069949075 571250857 /nfs/dbraw/zinc/25/08/57/571250857.db2.gz BKZWHWGTFAYVHW-GOSISDBHSA-N -1 3 417.513 2.716 50 0 HFAAHM O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)Nc1cccnc1Cl ZINC000009377792 571253115 /nfs/dbraw/zinc/25/31/15/571253115.db2.gz STCZUPCJPOFZOX-UHFFFAOYSA-N -1 3 412.862 2.888 50 0 HFAAHM Cc1cccc(CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccc(F)cc2)c1 ZINC000009382058 571253967 /nfs/dbraw/zinc/25/39/67/571253967.db2.gz MWMOVXLAHCCHGY-UHFFFAOYSA-N -1 3 423.473 2.975 50 0 HFAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCc2ccccc2C1 ZINC000009426992 571257783 /nfs/dbraw/zinc/25/77/83/571257783.db2.gz GECWPSLBNXCKRR-ZDUSSCGKSA-N -1 3 408.907 2.600 50 0 HFAAHM O=C(CSc1nnc([N-]C(=O)c2ccco2)s1)Nc1ccc2c(c1)OCO2 ZINC000009600132 571272887 /nfs/dbraw/zinc/27/28/87/571272887.db2.gz QQCDZBFENHOCGU-UHFFFAOYSA-N -1 3 404.429 2.843 50 0 HFAAHM CCOC(=O)C[C@@H](c1ccc(OC(C)C)c(OC)c1)c1oc(CO)cc(=O)c1[O-] ZINC000071279863 571290399 /nfs/dbraw/zinc/29/03/99/571290399.db2.gz KFJJNFYIJWIUDV-HNNXBMFYSA-N -1 3 406.431 2.719 50 0 HFAAHM COc1ccccc1CC[N-]S(=O)(=O)[C@@H]1CON(C)[C@H]1c1cccc(Cl)c1 ZINC000034738785 571316593 /nfs/dbraw/zinc/31/65/93/571316593.db2.gz PDNYKFSONLOBFM-MOPGFXCFSA-N -1 3 410.923 2.797 50 0 HFAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)NCCSc3ccccc3)cc(C3CC3)nc21 ZINC000032413263 521613763 /nfs/dbraw/zinc/61/37/63/521613763.db2.gz QBOTUQOUCNMASM-UHFFFAOYSA-N -1 3 424.526 2.894 50 0 HFAAHM O=C1CCc2cc(S(=O)(=O)[N-]Cc3ccccc3OC(F)F)c(F)cc2N1 ZINC000032934646 526999581 /nfs/dbraw/zinc/99/95/81/526999581.db2.gz SSHSONSAESAMMX-UHFFFAOYSA-N -1 3 400.378 2.790 50 0 HFAAHM O=C(Nc1ccc(Cl)c2ncccc12)c1cnc2c(c1)c(=O)[n-]c(=O)n2C1CC1 ZINC000032909755 527177648 /nfs/dbraw/zinc/17/76/48/527177648.db2.gz NZQCTPAYFHPJST-UHFFFAOYSA-N -1 3 407.817 2.874 50 0 HFAAHM CS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3oc(=O)ccc3c2)c(Cl)c1 ZINC000001501391 557270519 /nfs/dbraw/zinc/27/05/19/557270519.db2.gz LIHYHVHEBRREPQ-UHFFFAOYSA-N -1 3 413.860 2.651 50 0 HFAAHM COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c([O-])c(OC)c2)C1=O ZINC000008396490 557785882 /nfs/dbraw/zinc/78/58/82/557785882.db2.gz FFLZDNOGDVQLDM-PKTIUJEHSA-N -1 3 416.249 2.761 50 0 HFAAHM CCc1nc2sc([C@@H](c3ccccc3Cl)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853714 557840564 /nfs/dbraw/zinc/84/05/64/557840564.db2.gz QKPCTMHRDNGDEK-OAHLLOKOSA-N -1 3 419.938 2.999 50 0 HFAAHM Cc1[nH]c2ccccc2c1[C@H](C(=O)[O-])N1CCN(CC(=O)Nc2cccc(F)c2)CC1 ZINC000020718251 558401990 /nfs/dbraw/zinc/40/19/90/558401990.db2.gz ARVLTTSXFQKTLK-JOCHJYFZSA-N -1 3 424.476 2.997 50 0 HFAAHM COc1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1 ZINC000013109390 558514924 /nfs/dbraw/zinc/51/49/24/558514924.db2.gz HJJKDLIBRIGVBH-RLFYNMQTSA-N -1 3 410.417 2.964 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCc1csc2nc(-c3cccc(C)c3)nn12 ZINC000004479890 558602621 /nfs/dbraw/zinc/60/26/21/558602621.db2.gz PQDOJBHRFUWUCM-UHFFFAOYSA-N -1 3 417.516 2.892 50 0 HFAAHM COc1ccc([O-])c(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)c1 ZINC000014184620 558630046 /nfs/dbraw/zinc/63/00/46/558630046.db2.gz WTVXACUFLXPWOX-UHFFFAOYSA-N -1 3 410.517 2.567 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N[C@H](C)c1cccc(C(F)(F)F)c1 ZINC000030020257 558726063 /nfs/dbraw/zinc/72/60/63/558726063.db2.gz XZJVTXUHHGVVHF-KOLCDFICSA-N -1 3 419.425 2.854 50 0 HFAAHM COCCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2)CC1 ZINC000015869561 558760079 /nfs/dbraw/zinc/76/00/79/558760079.db2.gz ZDACLOZRLPZAMM-UHFFFAOYSA-N -1 3 402.516 2.898 50 0 HFAAHM CCOc1cc2c(cc1NC(=O)CCn1[n-]c(=O)c3ccccc3c1=O)O[C@@H](C)C2 ZINC000016303068 558784819 /nfs/dbraw/zinc/78/48/19/558784819.db2.gz UEAWZTHNEFNPIH-ZDUSSCGKSA-N -1 3 409.442 2.853 50 0 HFAAHM CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N([N-]C(=O)c3cccnc3)C(=O)[C@H]12 ZINC000004676492 558889191 /nfs/dbraw/zinc/88/91/91/558889191.db2.gz WVKYNTDGLAAWCC-CCQQUTMYSA-N -1 3 409.445 2.793 50 0 HFAAHM CN1CCC(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)CC1 ZINC000065362178 558972779 /nfs/dbraw/zinc/97/27/79/558972779.db2.gz RTSBMQZHGXZACC-UHFFFAOYSA-N -1 3 407.923 2.965 50 0 HFAAHM O=C(c1cccc(OC(F)F)c1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011450619 559076645 /nfs/dbraw/zinc/07/66/45/559076645.db2.gz ZCPMLEISSXRUDI-UHFFFAOYSA-N -1 3 416.471 2.933 50 0 HFAAHM O=C(COc1cccc(Cl)c1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011450305 559076666 /nfs/dbraw/zinc/07/66/66/559076666.db2.gz SSVNYRAEAZOBAE-UHFFFAOYSA-N -1 3 414.936 2.750 50 0 HFAAHM CN(Cc1ccccc1)C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000014094004 559150634 /nfs/dbraw/zinc/15/06/34/559150634.db2.gz HLBDGBYCSZKFEO-UHFFFAOYSA-N -1 3 405.483 2.860 50 0 HFAAHM CC(=O)NCc1ccc(S(=O)(=O)[N-]Cc2ccc(OCC(F)(F)F)cc2)s1 ZINC000023440917 559174902 /nfs/dbraw/zinc/17/49/02/559174902.db2.gz LAUSFOGFNZDFCU-UHFFFAOYSA-N -1 3 422.450 2.804 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NC1CCC(C)CC1 ZINC000005067984 559240280 /nfs/dbraw/zinc/24/02/80/559240280.db2.gz NXJNVVHSKNCDEE-ZUEPYMLJSA-N -1 3 410.565 2.689 50 0 HFAAHM COC(=O)c1sc([N-]C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)nc1C ZINC000011916820 559268242 /nfs/dbraw/zinc/26/82/42/559268242.db2.gz UXSQVOIWANMRCE-UHFFFAOYSA-N -1 3 401.400 2.917 50 0 HFAAHM CC[C@H](Sc1nc2c(nc[n-]c2=O)n1C)C(=O)Nc1ccc(OC)c(Cl)c1 ZINC000019625814 560094187 /nfs/dbraw/zinc/09/41/87/560094187.db2.gz FEHHMSNGWJVOJR-LBPRGKRZSA-N -1 3 407.883 2.828 50 0 biogenic,in-vitro HFAAHM O=C(CCNC(=O)c1ccc2n[n-]nc2c1)Nc1cnn(Cc2ccc(Cl)cc2)c1 ZINC000079097239 560541237 /nfs/dbraw/zinc/54/12/37/560541237.db2.gz WWDKFVYBEWPWAY-UHFFFAOYSA-N -1 3 423.864 2.615 50 0 HFAAHM CCOC(=O)c1sc(SCC(=O)N(Cc2ccccc2F)C2CC2)nc1[O-] ZINC000102860707 560831708 /nfs/dbraw/zinc/83/17/08/560831708.db2.gz MQSVXMXIPSTQLM-HNNXBMFYSA-N -1 3 410.492 2.611 50 0 HFAAHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1ncc(C)c(OC)c1C ZINC000051162815 560835722 /nfs/dbraw/zinc/83/57/22/560835722.db2.gz CZIKYRLNOCWMOA-UHFFFAOYSA-N -1 3 415.309 2.957 50 0 HFAAHM COc1ccc(N2C(=O)[C@H]3C(c4ccc(Br)cc4)=NOC3=C2[O-])cc1 ZINC000103533573 560842906 /nfs/dbraw/zinc/84/29/06/560842906.db2.gz COWXPFUXKDRYHE-GOEBONIOSA-N -1 3 401.216 2.750 50 0 HFAAHM O=C(Nc1cc(Cl)ccc1[O-])C1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000048310280 568436650 /nfs/dbraw/zinc/43/66/50/568436650.db2.gz DVJMMVRMCDDMJJ-UHFFFAOYSA-N -1 3 418.906 2.966 50 0 HFAAHM COC[C@@H](C)CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OC)cc2)ccc1C ZINC000048340305 568440286 /nfs/dbraw/zinc/44/02/86/568440286.db2.gz BVYACIPGDGNKJX-AWEZNQCLSA-N -1 3 406.504 2.817 50 0 HFAAHM CC(C)CC(=O)N1CCC([N-]S(=O)(=O)c2ccc(F)cc2Br)CC1 ZINC000048364582 568441986 /nfs/dbraw/zinc/44/19/86/568441986.db2.gz BVCFHGVCAHYHCS-UHFFFAOYSA-N -1 3 421.332 2.904 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(C)ccc1N(Cc1ccccc1)C2=O ZINC000000806616 568487644 /nfs/dbraw/zinc/48/76/44/568487644.db2.gz WYCLNOWBPSOGQN-NRFANRHFSA-N -1 3 408.483 2.697 50 0 HFAAHM COc1ccc(C2(C(=O)Nc3nc(-c4ccccc4OC)n[n-]3)CCOCC2)cc1 ZINC000095474422 568629254 /nfs/dbraw/zinc/62/92/54/568629254.db2.gz WYITVNSOLJNNGR-UHFFFAOYSA-N -1 3 408.458 2.598 50 0 HFAAHM Cc1nc2ccccc2c(=O)n1CC[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000095478909 568632006 /nfs/dbraw/zinc/63/20/06/568632006.db2.gz LVFPGEASQUUJJQ-UHFFFAOYSA-N -1 3 412.298 2.990 50 0 HFAAHM C[C@@H](NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(=O)Nc1ccccc1[O-] ZINC000095482692 568634798 /nfs/dbraw/zinc/63/47/98/568634798.db2.gz PEJAZKRLNFWFLD-CQSZACIVSA-N -1 3 402.882 2.904 50 0 HFAAHM COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(C(C)C)c1[O-])N(C)CC3)OCO2 ZINC000020757134 568641510 /nfs/dbraw/zinc/64/15/10/568641510.db2.gz JVCBUPSCEATPDX-AWEZNQCLSA-N -1 3 405.476 2.507 50 0 biogenic HFAAHM O=C(c1cccc(OC(F)F)c1)N1CCN(Cc2nc3ccsc3c(=O)[n-]2)CC1 ZINC000096129645 568701601 /nfs/dbraw/zinc/70/16/01/568701601.db2.gz KXBFFNZRMUNLFU-UHFFFAOYSA-N -1 3 420.441 2.544 50 0 HFAAHM COCc1cc(=O)c([O-])c([C@H](CC(=O)N2CCOCC2)c2cccc(Cl)c2)o1 ZINC000096232461 568708110 /nfs/dbraw/zinc/70/81/10/568708110.db2.gz UCUFBVSVYSDHQA-MRXNPFEDSA-N -1 3 407.850 2.526 50 0 HFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1ccc2c(c1)nc1n2CCCCC1 ZINC000018699408 568738537 /nfs/dbraw/zinc/73/85/37/568738537.db2.gz BAUOGVKXLWJUJM-UHFFFAOYSA-N -1 3 417.469 2.795 50 0 HFAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H]1CCN(c2ccc(F)c(C)c2)C1=O ZINC000096396369 568744907 /nfs/dbraw/zinc/74/49/07/568744907.db2.gz QTRYPKYVCKCWQI-OAHLLOKOSA-N -1 3 412.870 2.880 50 0 HFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NC1CCCCCC1 ZINC000019080145 568752702 /nfs/dbraw/zinc/75/27/02/568752702.db2.gz FFRITKXOAMXVFY-MRXNPFEDSA-N -1 3 410.565 2.833 50 0 HFAAHM Cn1ccnc1[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1F ZINC000019080166 568752715 /nfs/dbraw/zinc/75/27/15/568752715.db2.gz AXDQXGJOYNPWFR-OAHLLOKOSA-N -1 3 403.464 2.632 50 0 HFAAHM O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[n-]1)Nc1nccs1 ZINC000002717864 568802528 /nfs/dbraw/zinc/80/25/28/568802528.db2.gz KDYWNWPFATZMKO-UHFFFAOYSA-N -1 3 418.891 2.950 50 0 HFAAHM O=C(c1cncn1-c1ccccc1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000012507176 568839411 /nfs/dbraw/zinc/83/94/11/568839411.db2.gz IEOJLEADLYHFOB-UHFFFAOYSA-N -1 3 416.528 2.517 50 0 HFAAHM C[C@H](Sc1nnnn1C1CCCCC1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000012557176 568856169 /nfs/dbraw/zinc/85/61/69/568856169.db2.gz QNWOTEPGXFBICM-LBPRGKRZSA-N -1 3 409.537 2.913 50 0 HFAAHM CCN1CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)CC1 ZINC000003211831 568862136 /nfs/dbraw/zinc/86/21/36/568862136.db2.gz WZEKTYWKHUVQKW-UHFFFAOYSA-N -1 3 401.532 2.882 50 0 HFAAHM Cc1cc(=NC(=O)c2sc(C)nc2-c2ccccc2)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159133 568863069 /nfs/dbraw/zinc/86/30/69/568863069.db2.gz BUTAIJQWYAOEMG-HNNXBMFYSA-N -1 3 416.528 2.657 50 0 HFAAHM C[C@@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccco3)c2)C[C@@H](C)O1 ZINC000003405651 568897147 /nfs/dbraw/zinc/89/71/47/568897147.db2.gz LUSAUMVCYJUILK-CHWSQXEVSA-N -1 3 412.895 2.661 50 0 HFAAHM C[N-]S(=O)(=O)c1ccc(CNC(=O)c2c(C)oc(C)c2Br)s1 ZINC000084008215 568932933 /nfs/dbraw/zinc/93/29/33/568932933.db2.gz MFNQFLIMCIPFJE-UHFFFAOYSA-N -1 3 407.311 2.559 50 0 HFAAHM O=C(NCc1cccnc1)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2cccnc2)c1 ZINC000008428259 569002293 /nfs/dbraw/zinc/00/22/93/569002293.db2.gz ZAEWSLHEBKPSGE-UHFFFAOYSA-N -1 3 416.890 2.539 50 0 HFAAHM CCS(=O)(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc(OC)c(C)c3)cc21 ZINC000015781488 569002579 /nfs/dbraw/zinc/00/25/79/569002579.db2.gz NYUFZHBGSGRJRP-UHFFFAOYSA-N -1 3 424.544 2.907 50 0 HFAAHM CCN1CCC(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)CC1 ZINC000012908341 569021641 /nfs/dbraw/zinc/02/16/41/569021641.db2.gz NZMDGQKRARQZAS-UHFFFAOYSA-N -1 3 405.495 2.841 50 0 HFAAHM Cc1ccc(NC(=O)[C@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)cc1 ZINC000006772528 569117742 /nfs/dbraw/zinc/11/77/42/569117742.db2.gz QBQWPVJTVIYFKY-MRXNPFEDSA-N -1 3 404.517 2.941 50 0 HFAAHM COc1ccc(CC[N-]S(=O)(=O)c2ccc(-c3nnc(C)o3)s2)cc1OC ZINC000064919945 569120923 /nfs/dbraw/zinc/12/09/23/569120923.db2.gz DAPRLPSZRRKKBS-UHFFFAOYSA-N -1 3 409.489 2.645 50 0 HFAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCc1nnc(Cc2ccc(C)cc2)[nH]1 ZINC000064969651 569138443 /nfs/dbraw/zinc/13/84/43/569138443.db2.gz BSPPEXUGLJAPJG-UHFFFAOYSA-N -1 3 420.922 2.887 50 0 HFAAHM Cc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)NC(C)C)c([O-])c2c1 ZINC000006920250 569181729 /nfs/dbraw/zinc/18/17/29/569181729.db2.gz MUCRWIIVWTUSGU-UHFFFAOYSA-N -1 3 413.499 2.800 50 0 HFAAHM COc1ccc(CC(=O)O[C@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1F ZINC000007029561 569201681 /nfs/dbraw/zinc/20/16/81/569201681.db2.gz AKKDBAXFHIAZHQ-GFCCVEGCSA-N -1 3 409.435 2.563 50 0 HFAAHM COc1cc([C@@H](CC(=O)NCc2ccccn2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524730395 569212006 /nfs/dbraw/zinc/21/20/06/569212006.db2.gz HXRHIGXHLPUTDC-MRXNPFEDSA-N -1 3 410.426 2.601 50 0 biogenic HFAAHM COc1cc([C@@H](CC(=O)NCc2ccncc2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524730903 569212124 /nfs/dbraw/zinc/21/21/24/569212124.db2.gz BJWJHCSTKRWHBO-MRXNPFEDSA-N -1 3 410.426 2.601 50 0 biogenic HFAAHM O=S(=O)([N-]c1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000007402034 569236664 /nfs/dbraw/zinc/23/66/64/569236664.db2.gz XPADSXQKKBWQOG-UHFFFAOYSA-N -1 3 400.909 2.925 50 0 HFAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@]21c2cc(Br)ccc2N(C)C1=O ZINC000071282643 569252468 /nfs/dbraw/zinc/25/24/68/569252468.db2.gz YKBXPEKEXJCIQA-KRWDZBQOSA-N -1 3 405.252 2.774 50 0 HFAAHM CCS(=O)(=O)N1CCCc2cc([N-]S(=O)(=O)c3ccc(OC)c(C)c3)ccc21 ZINC000016837534 569263811 /nfs/dbraw/zinc/26/38/11/569263811.db2.gz KNAHTVGHXXKUDO-UHFFFAOYSA-N -1 3 424.544 2.907 50 0 HFAAHM Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCc2ccccc2F)c1 ZINC000017135602 569275309 /nfs/dbraw/zinc/27/53/09/569275309.db2.gz WMCIWLAGWJCWSQ-UHFFFAOYSA-N -1 3 423.473 2.975 50 0 HFAAHM O=c1[nH]c2cc(Br)c(S(=O)(=O)[N-]c3ccc(F)cc3F)cc2[nH]1 ZINC000078954454 569422014 /nfs/dbraw/zinc/42/20/14/569422014.db2.gz MTTBQTAGPWUNJB-UHFFFAOYSA-N -1 3 404.192 2.698 50 0 HFAAHM COCCOc1ccc(S(=O)(=O)[N-]c2ccc(OC)nc2Br)cc1 ZINC000079112122 569428222 /nfs/dbraw/zinc/42/82/22/569428222.db2.gz OBQHHCBBOZFLJF-UHFFFAOYSA-N -1 3 417.281 2.679 50 0 HFAAHM Cc1cc(N2N=C(c3ccc(Br)cc3)C[C@]2([O-])C(F)(F)F)nc(N)n1 ZINC000008752600 571112465 /nfs/dbraw/zinc/11/24/65/571112465.db2.gz QVSRHBYXCVKMAQ-AWEZNQCLSA-N -1 3 416.201 2.995 50 0 HFAAHM Cc1noc2nc(C3CC3)cc(C(=O)Nc3cccc([C@]4(C)NC(=O)[N-]C4=O)c3)c12 ZINC000040110948 571169217 /nfs/dbraw/zinc/16/92/17/571169217.db2.gz ZDURQVRYQMXCNL-NRFANRHFSA-N -1 3 405.414 2.716 50 0 HFAAHM CN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)c1ccc(NC(=O)c2ccccn2)cc1 ZINC000040115514 571173442 /nfs/dbraw/zinc/17/34/42/571173442.db2.gz XOLKPMLCWLDFNF-UHFFFAOYSA-N -1 3 419.466 2.904 50 0 HFAAHM Cn1c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C3CC3)c2)nc2ccccc21 ZINC000009219963 571238075 /nfs/dbraw/zinc/23/80/75/571238075.db2.gz GMYFCVPDZKGRDA-UHFFFAOYSA-N -1 3 418.906 2.597 50 0 HFAAHM Cc1ccc(Nc2nc(COC(=O)Cn3[n-]c(=O)c4ccccc4c3=O)cs2)cc1 ZINC000009467122 571261153 /nfs/dbraw/zinc/26/11/53/571261153.db2.gz MZMJTFTXKXWPSB-UHFFFAOYSA-N -1 3 422.466 2.942 50 0 HFAAHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)c1 ZINC000009668645 571278372 /nfs/dbraw/zinc/27/83/72/571278372.db2.gz HDVUBNUBLFSVCL-LJQANCHMSA-N -1 3 418.515 2.778 50 0 HFAAHM CCOc1cc2c(cc1NC(=O)[C@H](C)[N-]S(=O)(=O)c1ccccc1F)O[C@@H](C)C2 ZINC000032756082 520796189 /nfs/dbraw/zinc/79/61/89/520796189.db2.gz ARKNSSXDSDPXMT-STQMWFEESA-N -1 3 422.478 2.853 50 0 HFAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)N(Cc3ccccn3)C3CC3)cc(C3CC3)nc21 ZINC000045204151 521613790 /nfs/dbraw/zinc/61/37/90/521613790.db2.gz VKGQCOGTHKFMLB-UHFFFAOYSA-N -1 3 419.485 2.572 50 0 HFAAHM COc1ccccc1CNC(=O)c1cc(C(C)C)nc2c1c(=O)[n-]c(=O)n2CC(C)C ZINC000032060159 524480742 /nfs/dbraw/zinc/48/07/42/524480742.db2.gz FXOQQFKHEOPVDO-UHFFFAOYSA-N -1 3 424.501 2.803 50 0 HFAAHM C[C@@H](Cc1ccc(Br)cc1)NC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000044574272 524886009 /nfs/dbraw/zinc/88/60/09/524886009.db2.gz BASRCDVMECIGMH-LBPRGKRZSA-N -1 3 416.275 2.612 50 0 HFAAHM O=C([O-])[C@H](CC(=O)Nc1cccc(O)c1)CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000072325731 526299703 /nfs/dbraw/zinc/29/97/03/526299703.db2.gz MDHPWEZBWJASOK-MUPIXQSSSA-N -1 3 423.513 2.753 50 0 biogenic HFAAHM Cc1noc(C)c1S(=O)(=O)[N-]CC1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000043962212 526552816 /nfs/dbraw/zinc/55/28/16/526552816.db2.gz FXLKPLKDRXCMPW-UHFFFAOYSA-N -1 3 410.471 2.653 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)NCc1ccc(Cl)cc1Cl ZINC000032768126 526555732 /nfs/dbraw/zinc/55/57/32/526555732.db2.gz SBZYVUYROGHKKL-SECBINFHSA-N -1 3 406.291 2.581 50 0 HFAAHM O=C(Nc1cccc(C(=O)Nc2cc(Cl)ccc2[O-])c1)N[C@H]1CCS(=O)(=O)C1 ZINC000031816743 527330001 /nfs/dbraw/zinc/33/00/01/527330001.db2.gz QIOJUDNYAQAPHO-AWEZNQCLSA-N -1 3 423.878 2.607 50 0 HFAAHM O=c1[n-]nc(SCCCCN2C(=O)c3ccccc3C2=O)n1Cc1ccccc1 ZINC000032954717 527447460 /nfs/dbraw/zinc/44/74/60/527447460.db2.gz OPPIITFEQHKUEW-UHFFFAOYSA-N -1 3 408.483 2.788 50 0 HFAAHM Cc1nc2sc([C@@H](c3ccccc3F)N3CCC4(CC3)OCCO4)c([O-])n2n1 ZINC000022626575 557104868 /nfs/dbraw/zinc/10/48/68/557104868.db2.gz WZSANFNVWPQGHQ-OAHLLOKOSA-N -1 3 404.467 2.872 50 0 HFAAHM COC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(Br)c2)cc1 ZINC000000982780 557130948 /nfs/dbraw/zinc/13/09/48/557130948.db2.gz MRKKBCIPQWHFML-UHFFFAOYSA-N -1 3 400.250 2.802 50 0 HFAAHM CCOC(=O)[C@@H]1[C@@H](c2cccc(Cl)c2Cl)NC(=O)[N-][C@@]1(O)C(F)(F)F ZINC000001009628 557141329 /nfs/dbraw/zinc/14/13/29/557141329.db2.gz QHWQRSRLVPZOAH-PLMOITTCSA-N -1 3 401.168 2.778 50 0 HFAAHM CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)Nc1nc(C)cs1 ZINC000010554217 557520863 /nfs/dbraw/zinc/52/08/63/557520863.db2.gz MRZLVMBQPORJRA-GFCCVEGCSA-N -1 3 403.526 2.629 50 0 HFAAHM CCOC(=O)[C@H]1CCCN(Cc2cc(I)c([O-])c(OC)c2)C1 ZINC000004988095 557621718 /nfs/dbraw/zinc/62/17/18/557621718.db2.gz OTNQYEDDFJUWEP-LBPRGKRZSA-N -1 3 419.259 2.781 50 0 HFAAHM S=c1[n-]nc(Cn2cc(Br)cn2)n1-c1cnn(Cc2ccccc2)c1 ZINC000002808515 557767270 /nfs/dbraw/zinc/76/72/70/557767270.db2.gz WNBHTSOHSRYMAK-UHFFFAOYSA-N -1 3 416.308 2.808 50 0 HFAAHM Cc1[nH]c2ccccc2c1[C@H](C(=O)[O-])N1CCN(CC(=O)N2CCCCCC2)CC1 ZINC000020728807 558405611 /nfs/dbraw/zinc/40/56/11/558405611.db2.gz HRSZWQOACYDYHG-JOCHJYFZSA-N -1 3 412.534 2.622 50 0 HFAAHM O=C(Nc1ncccc1[O-])C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000022263832 558474878 /nfs/dbraw/zinc/47/48/78/558474878.db2.gz NSCKBNZRTNRMNS-UHFFFAOYSA-N -1 3 415.515 2.705 50 0 HFAAHM O=S(=O)([N-]CC1(N2CCOCC2)CCCCC1)c1ccc(Br)s1 ZINC000023702478 558568745 /nfs/dbraw/zinc/56/87/45/558568745.db2.gz YFBYHFJTELAONO-UHFFFAOYSA-N -1 3 423.398 2.824 50 0 HFAAHM NC(=O)[C@H]1CCCN(Cc2ccc([N-]S(=O)(=O)c3ccccc3Cl)cc2)C1 ZINC000072280404 558705429 /nfs/dbraw/zinc/70/54/29/558705429.db2.gz FYZYMTQZPMDWLY-HNNXBMFYSA-N -1 3 407.923 2.838 50 0 HFAAHM CCN1CCN(c2ncc(-c3cc(=O)[n-]c(Nc4ccc(F)cc4)n3)c(C)n2)CC1 ZINC000036235709 558798453 /nfs/dbraw/zinc/79/84/53/558798453.db2.gz QXYKPCPCFFOSRA-UHFFFAOYSA-N -1 3 409.469 2.560 50 0 HFAAHM Cc1c2c(=O)[n-]n(C)c2[nH]c(=O)c1CCC(=O)N[C@H](c1cccs1)C1CCCC1 ZINC000058162492 558906094 /nfs/dbraw/zinc/90/60/94/558906094.db2.gz GEJPKMRVAUKZBQ-SFHVURJKSA-N -1 3 414.531 2.905 50 0 HFAAHM Cc1cc(Cl)c(C)c(S(=O)(=O)[N-][C@@H](Cc2ccccc2)C(N)=O)c1Cl ZINC000058365311 558922288 /nfs/dbraw/zinc/92/22/88/558922288.db2.gz ODTDVESPXBFKQS-AWEZNQCLSA-N -1 3 401.315 2.985 50 0 HFAAHM Cc1c2cc(C)cc(CNC(=O)Cc3c[nH]c(=O)[n-]c3=O)c2[nH]c1-c1ccccc1 ZINC000077437844 559005153 /nfs/dbraw/zinc/00/51/53/559005153.db2.gz UKPLUDFOFHFBOV-UHFFFAOYSA-N -1 3 402.454 2.687 50 0 HFAAHM O=C(CC[N-]S(=O)(=O)c1cccs1)Nc1ccc(NC(=O)c2ccco2)cc1 ZINC000011361712 559061671 /nfs/dbraw/zinc/06/16/71/559061671.db2.gz BPHUXBMXEHAODU-UHFFFAOYSA-N -1 3 419.484 2.901 50 0 HFAAHM Cc1ccc(NC(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)c(C)c1 ZINC000091626166 559072617 /nfs/dbraw/zinc/07/26/17/559072617.db2.gz VXFPJFVMNVWXGS-QUCCMNQESA-N -1 3 402.539 2.638 50 0 HFAAHM CC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000100573254 559136767 /nfs/dbraw/zinc/13/67/67/559136767.db2.gz CPPNKJORYDIDHX-WBVHZDCISA-N -1 3 412.243 2.772 50 0 HFAAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S ZINC000001737985 559224799 /nfs/dbraw/zinc/22/47/99/559224799.db2.gz KMNKEKLVAMCZOS-CCEZHUSRSA-N -1 3 411.464 2.564 50 0 HFAAHM O=C(COC(=O)c1ccc([O-])cc1O)Nc1ccnn1Cc1ccccc1Cl ZINC000011872238 559264651 /nfs/dbraw/zinc/26/46/51/559264651.db2.gz KHNJCZFOQVZOPO-UHFFFAOYSA-N -1 3 401.806 2.792 50 0 HFAAHM Cc1ccc(C(C)C)cc1CN1c2ccccc2[C@@](O)(c2sc(N)nc2[O-])C1=O ZINC000101495498 560796304 /nfs/dbraw/zinc/79/63/04/560796304.db2.gz PWLSMOUEIRLDLQ-PGRDOPGGSA-N -1 3 409.511 2.810 50 0 HFAAHM COc1ccc(N2C(=O)[C@H]3C(c4ccc(Br)cc4)=NOC3=C2[O-])cc1 ZINC000103533569 560842780 /nfs/dbraw/zinc/84/27/80/560842780.db2.gz COWXPFUXKDRYHE-HOCLYGCPSA-N -1 3 401.216 2.750 50 0 HFAAHM COc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)NC(C)(C)C)cc1Cl ZINC000051316622 560856345 /nfs/dbraw/zinc/85/63/45/560856345.db2.gz YCJDYDKEPOSBES-UHFFFAOYSA-N -1 3 421.910 2.778 50 0 HFAAHM COc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)NC(C)(C)C)cc1Cl ZINC000051316622 560856346 /nfs/dbraw/zinc/85/63/46/560856346.db2.gz YCJDYDKEPOSBES-UHFFFAOYSA-N -1 3 421.910 2.778 50 0 HFAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCc2nnc(-c3ccccc3)o2)cc1 ZINC000004876461 560878231 /nfs/dbraw/zinc/87/82/31/560878231.db2.gz MQAAOGWWDSSWRB-VAWYXSNFSA-N -1 3 413.455 2.679 50 0 HFAAHM O=c1[nH]c2ccccc2nc1CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1 ZINC000012139045 560890046 /nfs/dbraw/zinc/89/00/46/560890046.db2.gz CDHSHDKGJYZXAV-UHFFFAOYSA-N -1 3 402.439 2.638 50 0 HFAAHM O=c1[nH]c2ccccc2nc1CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1 ZINC000012139045 560890048 /nfs/dbraw/zinc/89/00/48/560890048.db2.gz CDHSHDKGJYZXAV-UHFFFAOYSA-N -1 3 402.439 2.638 50 0 HFAAHM COc1cc(CNC(=O)c2cc3c(cc2[O-])OCO3)ccc1OC[C@H]1CCCO1 ZINC000048252823 568434380 /nfs/dbraw/zinc/43/43/80/568434380.db2.gz PEGQTEYHGLJKLC-CQSZACIVSA-N -1 3 401.415 2.617 50 0 HFAAHM Cc1nc(C)c(CC(=O)N2CCC[C@H](C[N-]S(=O)(=O)c3cccs3)C2)s1 ZINC000014962171 568487199 /nfs/dbraw/zinc/48/71/99/568487199.db2.gz DOVNUVBDYQKQNI-CQSZACIVSA-N -1 3 413.590 2.581 50 0 HFAAHM COCCN1CCc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)[n-]c(=O)c2C1 ZINC000020467816 568610632 /nfs/dbraw/zinc/61/06/32/568610632.db2.gz JGUIGHDBIKNEOI-UHFFFAOYSA-N -1 3 422.938 2.879 50 0 HFAAHM Cn1ncc2c1ncc(C(=O)NCc1ccc(Cn3cnc4ccccc43)cc1)c2[O-] ZINC000095456856 568618100 /nfs/dbraw/zinc/61/81/00/568618100.db2.gz NMUBJNJZTBNKGC-UHFFFAOYSA-N -1 3 412.453 2.590 50 0 HFAAHM CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc([C@]2(C)NC(=O)[N-]C2=O)c1 ZINC000040111159 568623714 /nfs/dbraw/zinc/62/37/14/568623714.db2.gz VRFGUQKYKOCNIL-CVDCTZTESA-N -1 3 418.453 2.644 50 0 HFAAHM O=C(Cc1ccc(Cl)cc1)N1C[C@H]2C[C@@H]1[C@@H]([N-]S(=O)(=O)c1cccs1)C2 ZINC000096095749 568636351 /nfs/dbraw/zinc/63/63/51/568636351.db2.gz CZKGSZXKHSMGBW-VNQPRFMTSA-N -1 3 410.948 2.912 50 0 HFAAHM CS(=O)(=O)[N-]c1c[nH]nc1[C@@H]1CCCN(C(=O)c2ccc3c(c2)CCCC3)C1 ZINC000095998647 568679933 /nfs/dbraw/zinc/67/99/33/568679933.db2.gz QUCDZEZBWBCTCY-QGZVFWFLSA-N -1 3 402.520 2.680 50 0 HFAAHM CS(=O)(=O)[N-]c1cn[nH]c1[C@@H]1CCCN(C(=O)c2ccc3c(c2)CCCC3)C1 ZINC000095998647 568679936 /nfs/dbraw/zinc/67/99/36/568679936.db2.gz QUCDZEZBWBCTCY-QGZVFWFLSA-N -1 3 402.520 2.680 50 0 HFAAHM O=C(NCC[N-]S(=O)(=O)c1cccc2nonc21)c1ccc(-c2ccccc2)cc1 ZINC000012388883 568683437 /nfs/dbraw/zinc/68/34/37/568683437.db2.gz MZBAWJXFJPRPIA-UHFFFAOYSA-N -1 3 422.466 2.598 50 0 HFAAHM O=c1[n-]n(C2CCOCC2)c2c1[C@H](c1cc3ccccc3[nH]c1=O)SCC(=O)N2 ZINC000096116749 568696049 /nfs/dbraw/zinc/69/60/49/568696049.db2.gz FMMSJQISCWRHNH-KRWDZBQOSA-N -1 3 412.471 2.556 50 0 HFAAHM COc1cccc(CNC(=O)CSc2nc(-c3ccccc3)nc3cc(=O)[n-]n32)c1 ZINC000021537396 568712470 /nfs/dbraw/zinc/71/24/70/568712470.db2.gz CGYGPCVKRWPUAR-UHFFFAOYSA-N -1 3 421.482 2.502 50 0 HFAAHM COC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000951796 568757211 /nfs/dbraw/zinc/75/72/11/568757211.db2.gz DFBZFZDDRMYXLZ-SFHVURJKSA-N -1 3 419.437 2.647 50 0 HFAAHM CCOC(=O)c1[n-]c(COC(=O)c2ccc3c(c2)OCO3)c(C(=O)OCC)c1C ZINC000002658973 568798520 /nfs/dbraw/zinc/79/85/20/568798520.db2.gz PLEMOAAZXJAKCB-UHFFFAOYSA-N -1 3 403.387 2.762 50 0 HFAAHM O=C(C[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccco1)NC1CC1 ZINC000003032749 568845134 /nfs/dbraw/zinc/84/51/34/568845134.db2.gz IEIKFQGXDRRTEE-AWEZNQCLSA-N -1 3 413.293 2.730 50 0 HFAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2Br)cc1C ZINC000012535979 568845524 /nfs/dbraw/zinc/84/55/24/568845524.db2.gz AMGWSUVSMGKFNF-UHFFFAOYSA-N -1 3 419.322 2.514 50 0 HFAAHM CCCN1C[C@H]([N-]S(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)CC1=O ZINC000670447669 568917087 /nfs/dbraw/zinc/91/70/87/568917087.db2.gz YYRXQURKFFSGDU-SNVBAGLBSA-N -1 3 423.438 2.711 50 0 HFAAHM Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1cc(C)nc2c1c(=O)[n-]c(=O)n2C ZINC000670450944 568926949 /nfs/dbraw/zinc/92/69/49/568926949.db2.gz XSVBYAIIGMVXQT-OAHLLOKOSA-N -1 3 408.458 2.683 50 0 HFAAHM O=C(NCCNC(=O)[C@@H]1C[C@H]1c1ccccc1OC(F)(F)F)c1ccc([O-])cc1 ZINC000084502009 568949757 /nfs/dbraw/zinc/94/97/57/568949757.db2.gz ZKZGUAJXZOHZSD-JKSUJKDBSA-N -1 3 408.376 2.941 50 0 HFAAHM O=S(=O)([N-]C[C@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1cccs1 ZINC000008023174 568968846 /nfs/dbraw/zinc/96/88/46/568968846.db2.gz XSKCJGJAMVSFRR-MRXNPFEDSA-N -1 3 408.526 2.637 50 0 HFAAHM COCCNC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc(F)cc3C)ccc21 ZINC000015823185 569011034 /nfs/dbraw/zinc/01/10/34/569011034.db2.gz RUIJWHBNZOCSNV-UHFFFAOYSA-N -1 3 407.467 2.653 50 0 HFAAHM O=C(CSc1n[n-]c([C@@H]2CCCO2)n1)N1CCN(Cc2cccc(Cl)c2)CC1 ZINC000012873982 569013461 /nfs/dbraw/zinc/01/34/61/569013461.db2.gz OYYYQHYVARHWDO-INIZCTEOSA-N -1 3 421.954 2.746 50 0 HFAAHM COc1ccc(C[C@H](C)[N-]S(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)cc1 ZINC000006668075 569086131 /nfs/dbraw/zinc/08/61/31/569086131.db2.gz MGMICDMPIWMZOJ-NSHDSACASA-N -1 3 410.879 2.703 50 0 HFAAHM CCCS(=O)(=O)N1CCC[C@H]1c1nnc(C(=O)[N-]c2ccc(F)c(F)c2)s1 ZINC000064941259 569124983 /nfs/dbraw/zinc/12/49/83/569124983.db2.gz USDHWRHWCOYZOH-ZDUSSCGKSA-N -1 3 416.475 2.945 50 0 HFAAHM COc1cc([C@H](CC(=O)NCc2cccnc2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524731274 569212307 /nfs/dbraw/zinc/21/23/07/569212307.db2.gz QYXCWTZCUKHUFY-INIZCTEOSA-N -1 3 410.426 2.601 50 0 biogenic HFAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(NC(C)=O)cc2)cc1C(=O)N1CCCC1 ZINC000007361377 569235126 /nfs/dbraw/zinc/23/51/26/569235126.db2.gz CEEUZPHBTABIPZ-UHFFFAOYSA-N -1 3 417.487 2.690 50 0 HFAAHM O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000065593483 569236878 /nfs/dbraw/zinc/23/68/78/569236878.db2.gz PAGLMYPHMXIOGK-UHFFFAOYSA-N -1 3 416.861 2.805 50 0 HFAAHM O=c1[nH]c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c(=O)n1-c1ccc(Cl)cc1 ZINC000017014720 569271780 /nfs/dbraw/zinc/27/17/80/569271780.db2.gz VJPVJRLHEBEUEV-SFHVURJKSA-N -1 3 408.845 2.601 50 0 biogenic HFAAHM O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c([O-])c1[C@@H]1NCCc2c3ccccc3[nH]c21 ZINC000017014720 569271781 /nfs/dbraw/zinc/27/17/81/569271781.db2.gz VJPVJRLHEBEUEV-SFHVURJKSA-N -1 3 408.845 2.601 50 0 biogenic HFAAHM C[C@H](c1ccccc1)n1c(=O)[nH]c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c1=O ZINC000017029292 569272153 /nfs/dbraw/zinc/27/21/53/569272153.db2.gz NUSXXRAVVHGQJG-XCLFUZPHSA-N -1 3 402.454 2.568 50 0 biogenic HFAAHM C[C@H](c1ccccc1)n1c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000017029292 569272154 /nfs/dbraw/zinc/27/21/54/569272154.db2.gz NUSXXRAVVHGQJG-XCLFUZPHSA-N -1 3 402.454 2.568 50 0 biogenic HFAAHM COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(Br)c([O-])c(OC)c2)C1=O ZINC000002126705 569286238 /nfs/dbraw/zinc/28/62/38/569286238.db2.gz FFLZDNOGDVQLDM-KLDHPSGWSA-N -1 3 416.249 2.761 50 0 HFAAHM C[C@H](Cn1ccnc1)NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000040088266 571158576 /nfs/dbraw/zinc/15/85/76/571158576.db2.gz ZFENRLGTFJGBMA-CQSZACIVSA-N -1 3 402.451 2.642 50 0 HFAAHM C[C@H](SC(=S)N1CCN(C)CC1)C(=O)c1cc(Br)ccc1[O-] ZINC000020546567 525972154 /nfs/dbraw/zinc/97/21/54/525972154.db2.gz REPCWILSSBYKHO-JTQLQIEISA-N -1 3 403.367 2.991 50 0 HFAAHM COC(=O)c1ccccc1NC(=O)C[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000001130676 557197808 /nfs/dbraw/zinc/19/78/08/557197808.db2.gz LKISWYXIEMAPNK-UHFFFAOYSA-N -1 3 417.270 2.697 50 0 HFAAHM COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)cc1 ZINC000004144346 557519728 /nfs/dbraw/zinc/51/97/28/557519728.db2.gz JLYNOMVNFPMSSJ-VKJFTORMSA-N -1 3 412.339 2.938 50 0 HFAAHM CSCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)o1 ZINC000002720229 557747033 /nfs/dbraw/zinc/74/70/33/557747033.db2.gz MJDKSBOFVZQPCH-CHWSQXEVSA-N -1 3 424.548 2.852 50 0 HFAAHM CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(CSC)o2)cc1 ZINC000002720217 557747113 /nfs/dbraw/zinc/74/71/13/557747113.db2.gz HVLKDJSIDWXBSW-UHFFFAOYSA-N -1 3 412.537 2.996 50 0 HFAAHM O=C(CSc1n[n-]c([C@H]2CCCO2)n1)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000022545770 558499203 /nfs/dbraw/zinc/49/92/03/558499203.db2.gz QSSFXYSVBVGQBP-MRXNPFEDSA-N -1 3 415.519 2.626 50 0 HFAAHM CS(=O)(=O)[N-]c1cc(NC(=O)CCc2nc(-c3ccsc3)no2)ccc1F ZINC000013006810 558502400 /nfs/dbraw/zinc/50/24/00/558502400.db2.gz JZFTWACXTFCJJQ-UHFFFAOYSA-N -1 3 410.452 2.880 50 0 HFAAHM COc1ccc(Cc2nn3c(nnc3SCC(=O)Nc3ccccc3)[n-]c2=O)cc1 ZINC000022721084 558506601 /nfs/dbraw/zinc/50/66/01/558506601.db2.gz YJBAGTUWZYVPMD-UHFFFAOYSA-N -1 3 422.470 2.555 50 0 HFAAHM O=C(Nc1n[n-]c(-c2ccccc2F)n1)N1CCN(C(=O)c2cccs2)CC1 ZINC000023310905 558548548 /nfs/dbraw/zinc/54/85/48/558548548.db2.gz KVXYAFOOQOPYTF-UHFFFAOYSA-N -1 3 400.439 2.662 50 0 HFAAHM COC(=O)c1sccc1S(=O)(=O)[N-]Cc1ccc(OC(F)F)c(OC)c1 ZINC000023402773 558556910 /nfs/dbraw/zinc/55/69/10/558556910.db2.gz AFQWBXWEOYRXKQ-UHFFFAOYSA-N -1 3 407.416 2.623 50 0 HFAAHM CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1c[n-]c2ccc(F)cc2c1=O ZINC000013691082 558572998 /nfs/dbraw/zinc/57/29/98/558572998.db2.gz NOQWNIALYWRIRO-UHFFFAOYSA-N -1 3 415.446 2.533 50 0 HFAAHM CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cnc2ccc(F)cc2c1[O-] ZINC000013691082 558573000 /nfs/dbraw/zinc/57/30/00/558573000.db2.gz NOQWNIALYWRIRO-UHFFFAOYSA-N -1 3 415.446 2.533 50 0 HFAAHM Cc1ccc2c(CN3CCN(S(=O)(=O)c4cccs4)CC3)ccc([O-])c2n1 ZINC000025776923 558649625 /nfs/dbraw/zinc/64/96/25/558649625.db2.gz FZDPQLIVYLLGBN-UHFFFAOYSA-N -1 3 403.529 2.817 50 0 HFAAHM Cc1cc([N-]C(=O)[C@@H](C)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)on1 ZINC000026609166 558663600 /nfs/dbraw/zinc/66/36/00/558663600.db2.gz JRDGNFWHEVHMJV-CYBMUJFWSA-N -1 3 410.396 2.787 50 0 HFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1cc2c(cc1Cl)OCCCO2 ZINC000026985196 558668048 /nfs/dbraw/zinc/66/80/48/558668048.db2.gz LEKSZMWRNQASSB-UHFFFAOYSA-N -1 3 415.833 2.946 50 0 HFAAHM C[C@@H](OC(=O)CCc1ccc2c(c1)OCO2)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000027024152 558668905 /nfs/dbraw/zinc/66/89/05/558668905.db2.gz SHAQHEUIAPXPNN-CYBMUJFWSA-N -1 3 419.455 2.534 50 0 HFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1ccnn1Cc1ccc(Cl)cc1 ZINC000015641624 558747302 /nfs/dbraw/zinc/74/73/02/558747302.db2.gz SPDXKNDHLFJTFX-UHFFFAOYSA-N -1 3 423.860 2.617 50 0 HFAAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1)NC(=O)Nc1ccccc1 ZINC000036646142 558800716 /nfs/dbraw/zinc/80/07/16/558800716.db2.gz WOGJYDVFACTGAO-UHFFFAOYSA-N -1 3 420.454 2.549 50 0 HFAAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1)NC(=O)Nc1ccccc1 ZINC000036646142 558800720 /nfs/dbraw/zinc/80/07/20/558800720.db2.gz WOGJYDVFACTGAO-UHFFFAOYSA-N -1 3 420.454 2.549 50 0 HFAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)OCc3cc(C)on3)cc(-c3ccccc3)nc21 ZINC000019468378 558894375 /nfs/dbraw/zinc/89/43/75/558894375.db2.gz CMPJCRTUUBJZED-UHFFFAOYSA-N -1 3 420.425 2.815 50 0 HFAAHM COc1ccc(-c2nc([N-]C(=O)c3nc(C)n(-c4ccc(F)cc4)n3)n[nH]2)c(OC)c1 ZINC000058163096 558906289 /nfs/dbraw/zinc/90/62/89/558906289.db2.gz QICSILNNBYUJEK-UHFFFAOYSA-N -1 3 423.408 2.769 50 0 HFAAHM O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H]1CCCN(Cc2cc(=O)[n-]c(=O)[nH]2)C1 ZINC000067774234 558992804 /nfs/dbraw/zinc/99/28/04/558992804.db2.gz PVXSLXFNVOMLIX-KRWDZBQOSA-N -1 3 407.445 2.964 50 0 HFAAHM O=C([O-])c1c2c(sc1S(=O)(=O)NCc1cccc3ccccc31)CNCC2 ZINC000067790716 558993027 /nfs/dbraw/zinc/99/30/27/558993027.db2.gz UQFCWEDRWXVRMF-UHFFFAOYSA-N -1 3 402.497 2.724 50 0 HFAAHM Cc1nc2sc([C@@H](c3cccc(F)c3)N3CCC4(CC3)OCCO4)c([O-])n2n1 ZINC000023157383 559022249 /nfs/dbraw/zinc/02/22/49/559022249.db2.gz USXMSWMDTSAOLO-OAHLLOKOSA-N -1 3 404.467 2.872 50 0 HFAAHM CCN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)CC1 ZINC000004748663 559048693 /nfs/dbraw/zinc/04/86/93/559048693.db2.gz JKARZBSRTALURC-UHFFFAOYSA-N -1 3 401.532 2.882 50 0 HFAAHM O=C1CCCN1c1cncc(C[N-]S(=O)(=O)c2c(Cl)cccc2Cl)c1 ZINC000585150188 559060280 /nfs/dbraw/zinc/06/02/80/559060280.db2.gz CSXVTPMEUCXUPE-UHFFFAOYSA-N -1 3 400.287 2.994 50 0 HFAAHM Cn1cnc(S(=O)(=O)[N-][C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)c1 ZINC000092028469 559075096 /nfs/dbraw/zinc/07/50/96/559075096.db2.gz GHKDNAAYGGKDDX-INIZCTEOSA-N -1 3 403.483 2.737 50 0 HFAAHM CC[C@H](Oc1ccccc1)C(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011449649 559076391 /nfs/dbraw/zinc/07/63/91/559076391.db2.gz VMMZUZDBBAZMBA-KRWDZBQOSA-N -1 3 408.545 2.875 50 0 HFAAHM CCc1ccccc1NC(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)[O-])C1 ZINC000095388371 559080882 /nfs/dbraw/zinc/08/08/82/559080882.db2.gz LLGYNYULHYJVGZ-QUCCMNQESA-N -1 3 402.539 2.584 50 0 HFAAHM CC(=O)c1[n-]n(-c2ccccc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100631640 559137185 /nfs/dbraw/zinc/13/71/85/559137185.db2.gz FCJXOOLOHHNZMO-WBVHZDCISA-N -1 3 412.243 2.772 50 0 HFAAHM C[C@@H](C(=O)Nc1ccc(F)cc1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011718596 559254909 /nfs/dbraw/zinc/25/49/09/559254909.db2.gz PFQKXJIJXCTALF-ZDUSSCGKSA-N -1 3 411.524 2.657 50 0 HFAAHM COC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(Br)c([O-])c(OC)c2)C1=O ZINC000002126701 560584905 /nfs/dbraw/zinc/58/49/05/560584905.db2.gz FFLZDNOGDVQLDM-KSRYWAHESA-N -1 3 416.249 2.761 50 0 HFAAHM Cc1ccc(C(C)C)cc1CN1c2ccccc2[C@@](O)(c2sc(N)nc2[O-])C1=O ZINC000017878625 560729809 /nfs/dbraw/zinc/72/98/09/560729809.db2.gz PWLSMOUEIRLDLQ-XMSQKQJNSA-N -1 3 409.511 2.810 50 0 HFAAHM CN(C)c1ccc(NC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccccc2)cc1 ZINC000018057455 560774160 /nfs/dbraw/zinc/77/41/60/560774160.db2.gz KLRSLSXVWBSDPB-UHFFFAOYSA-N -1 3 420.498 2.906 50 0 HFAAHM CN(C)c1ccc(NC(=O)CSc2nc3n[n-]cc3c(=O)n2-c2ccccc2)cc1 ZINC000018057455 560774161 /nfs/dbraw/zinc/77/41/61/560774161.db2.gz KLRSLSXVWBSDPB-UHFFFAOYSA-N -1 3 420.498 2.906 50 0 HFAAHM COc1ccc(Cl)cc1-n1c([O-])c2onc(-c3cccc(OC)c3OC)c2c1O ZINC000102888595 560832846 /nfs/dbraw/zinc/83/28/46/560832846.db2.gz NKTABOJNWQMFFW-YJBOKZPZSA-N -1 3 416.817 2.658 50 0 HFAAHM O=C(c1ccc([O-])cc1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 ZINC000095461808 568621030 /nfs/dbraw/zinc/62/10/30/568621030.db2.gz VGVGZKNEQXXWRD-UHFFFAOYSA-N -1 3 415.298 2.846 50 0 HFAAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)C[C@H](NC(N)=O)c3ccccc3F)c2)n1 ZINC000040151985 568625185 /nfs/dbraw/zinc/62/51/85/568625185.db2.gz OFWNIUFEAPZYJZ-SFHVURJKSA-N -1 3 423.448 2.877 50 0 HFAAHM COCc1cc(=O)c([O-])c([C@H](CC(=O)OC)c2ccc(OC(F)F)c(OC)c2)o1 ZINC000095473767 568628977 /nfs/dbraw/zinc/62/89/77/568628977.db2.gz QCLRDWUQKOWNLF-GFCCVEGCSA-N -1 3 414.357 2.797 50 0 HFAAHM COc1ccc([C@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCOCC2)c(OC)c1OC ZINC000095475329 568629799 /nfs/dbraw/zinc/62/97/99/568629799.db2.gz DRQQNOOCZLEQRP-CYBMUJFWSA-N -1 3 403.435 2.677 50 0 HFAAHM COc1cccc(-c2noc(C[N-]S(=O)(=O)c3ccc(Br)cc3)n2)c1 ZINC000095481627 568633675 /nfs/dbraw/zinc/63/36/75/568633675.db2.gz WJPMOGWABNFOMB-UHFFFAOYSA-N -1 3 424.276 2.986 50 0 HFAAHM Cc1cc(C)cc(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)c1 ZINC000020611164 568636995 /nfs/dbraw/zinc/63/69/95/568636995.db2.gz GVTGEOCIIAPYIW-FQEVSTJZSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM Cc1cc(C)cc(-n2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)c1 ZINC000020611164 568636998 /nfs/dbraw/zinc/63/69/98/568636998.db2.gz GVTGEOCIIAPYIW-FQEVSTJZSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM COCC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@H]1c1ccc(C)cc1 ZINC000225515239 568645840 /nfs/dbraw/zinc/64/58/40/568645840.db2.gz VPMSTZHOENSLII-IBGZPJMESA-N -1 3 401.488 2.691 50 0 HFAAHM O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000020933156 568651914 /nfs/dbraw/zinc/65/19/14/568651914.db2.gz FWCYBLYUJUNAGX-UHFFFAOYSA-N -1 3 411.414 2.818 50 0 HFAAHM COC(=O)C1(NCc2cc(=O)oc3cc([O-])ccc23)CCN(Cc2ccccc2)CC1 ZINC000095995479 568678600 /nfs/dbraw/zinc/67/86/00/568678600.db2.gz CQERGBFIKBCMLG-UHFFFAOYSA-N -1 3 422.481 2.796 50 0 HFAAHM CC(C)(C(=O)N1CCC[C@H](c2n[nH]cc2[N-]S(C)(=O)=O)C1)c1ccc(F)cc1 ZINC000095998649 568679949 /nfs/dbraw/zinc/67/99/49/568679949.db2.gz VQZXDKNORFNKDU-ZDUSSCGKSA-N -1 3 408.499 2.604 50 0 HFAAHM CC(C)(C(=O)N1CCC[C@H](c2[nH]ncc2[N-]S(C)(=O)=O)C1)c1ccc(F)cc1 ZINC000095998649 568679952 /nfs/dbraw/zinc/67/99/52/568679952.db2.gz VQZXDKNORFNKDU-ZDUSSCGKSA-N -1 3 408.499 2.604 50 0 HFAAHM COC(=O)c1nc(NC(=O)COc2cc([O-])c3c(c2)OC(C)(C)CC3=O)sc1C ZINC000096115181 568694988 /nfs/dbraw/zinc/69/49/88/568694988.db2.gz BXEVQTQILHNRNA-UHFFFAOYSA-N -1 3 420.443 2.705 50 0 biogenic HFAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)cc2O1 ZINC000096125628 568701379 /nfs/dbraw/zinc/70/13/79/568701379.db2.gz DQZZSBADVBDGNP-JLCFBVMHSA-N -1 3 403.475 2.668 50 0 biogenic HFAAHM C[C@@H]1CCCCN1C(=O)CSc1nc(-c2ccccc2F)nc2cc(=O)[n-]n21 ZINC000021537215 568712482 /nfs/dbraw/zinc/71/24/82/568712482.db2.gz ZDOOPPGJMSWKLP-GFCCVEGCSA-N -1 3 401.467 2.717 50 0 HFAAHM CCS(=O)(=O)[N-]c1ccc(-c2noc(CNC(=O)c3ccc(C)cc3)n2)cc1 ZINC000021702514 568741845 /nfs/dbraw/zinc/74/18/45/568741845.db2.gz RKRHECXGDJKVIY-UHFFFAOYSA-N -1 3 400.460 2.737 50 0 HFAAHM Cc1ccc(N2CC[C@H]([N-]S(=O)(=O)c3ccc(Br)s3)C2=O)cc1 ZINC000096396160 568744728 /nfs/dbraw/zinc/74/47/28/568744728.db2.gz BGVDHCCTVCIMAK-LBPRGKRZSA-N -1 3 415.334 2.903 50 0 HFAAHM COC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000951795 568757289 /nfs/dbraw/zinc/75/72/89/568757289.db2.gz DFBZFZDDRMYXLZ-GOSISDBHSA-N -1 3 419.437 2.647 50 0 HFAAHM COc1ccccc1C1C=C(C(=O)N=c2cc(C)[n-]n2[C@H]2CCS(=O)(=O)C2)N=N1 ZINC000334159212 568863117 /nfs/dbraw/zinc/86/31/17/568863117.db2.gz DTTVGTSYXYTZSS-JQICLJNNSA-N -1 3 415.475 2.628 50 0 HFAAHM C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)CCN1 ZINC000002004103 568931339 /nfs/dbraw/zinc/93/13/39/568931339.db2.gz QKDHBVNJCZBTMR-NSHDSACASA-N -1 3 417.387 2.904 50 0 in-man HFAAHM Cc1cccc(NC(=O)CSc2nnc3[n-]c(=O)c(Cc4ccccc4)nn32)c1 ZINC000004251410 568955174 /nfs/dbraw/zinc/95/51/74/568955174.db2.gz LVMLGUHTIWUXOA-UHFFFAOYSA-N -1 3 406.471 2.855 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1ccccc1N(Cc1ccc(C)cc1)C2=O ZINC000015671375 568961911 /nfs/dbraw/zinc/96/19/11/568961911.db2.gz VAAPMLKANJXVKF-NRFANRHFSA-N -1 3 408.483 2.697 50 0 HFAAHM COC(=O)c1[n-]c(CN2c3cccc4cccc(c34)S2(=O)=O)c(C(=O)OC)c1C ZINC000006084924 568997358 /nfs/dbraw/zinc/99/73/58/568997358.db2.gz AWJDQMOBSWVTRL-UHFFFAOYSA-N -1 3 414.439 2.758 50 0 HFAAHM COC(=O)c1sc2[n-]c(CSc3nnc4n3CCCCC4)nc(=O)c2c1C ZINC000006097508 569001320 /nfs/dbraw/zinc/00/13/20/569001320.db2.gz MTNFNZPWGIOYSN-UHFFFAOYSA-N -1 3 405.505 2.690 50 0 HFAAHM CCS(=O)(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc21 ZINC000015781486 569002568 /nfs/dbraw/zinc/00/25/68/569002568.db2.gz FUHFMYJPCUWBHS-UHFFFAOYSA-N -1 3 410.517 2.598 50 0 HFAAHM CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nc2sccc2c(=O)[n-]1 ZINC000008456932 569004067 /nfs/dbraw/zinc/00/40/67/569004067.db2.gz NQLYFYJQGOBYMC-UHFFFAOYSA-N -1 3 403.485 2.507 50 0 HFAAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccc(F)cc1 ZINC000012848335 569010312 /nfs/dbraw/zinc/01/03/12/569010312.db2.gz CYBLMIWKOVTWDO-LLVKDONJSA-N -1 3 404.385 2.828 50 0 HFAAHM CC(=O)N[C@@H](CC(=O)N1CCC(C(=O)Nc2ccccc2[O-])CC1)c1ccccc1 ZINC000012863568 569011941 /nfs/dbraw/zinc/01/19/41/569011941.db2.gz PDYLGQRPBKVQSD-FQEVSTJZSA-N -1 3 409.486 2.837 50 0 HFAAHM O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2nc3ccsc3c(=O)[n-]2)CC1 ZINC000035269265 569015717 /nfs/dbraw/zinc/01/57/17/569015717.db2.gz BVWFAGFBMJNNRJ-UHFFFAOYSA-N -1 3 412.471 2.976 50 0 HFAAHM NC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCCCC2)cc(=O)c1[O-] ZINC000253409743 569051422 /nfs/dbraw/zinc/05/14/22/569051422.db2.gz MIIVGOIVTHTSMS-CYBMUJFWSA-N -1 3 410.392 2.756 50 0 HFAAHM CN1CCN2c3ccccc3C[C@]3(C(=O)[N-]C(=O)N(Cc4ccc(F)cc4)C3=O)[C@@H]2C1 ZINC000035828117 569061541 /nfs/dbraw/zinc/06/15/41/569061541.db2.gz IMAIZNBJZMIBAU-WMZHIEFXSA-N -1 3 422.460 2.608 50 0 HFAAHM Cc1c([O-])ccc2c(C)c(CCC(=O)N(C)C[C@@H](O)c3ccc(O)cc3)c(=O)oc12 ZINC000006624598 569075568 /nfs/dbraw/zinc/07/55/68/569075568.db2.gz FVRHKQAPJNPORR-HXUWFJFHSA-N -1 3 411.454 2.946 50 0 biogenic HFAAHM COC(=O)c1c([N-]C(=O)C(=O)NCc2ccccc2)sc2c1CC(C)(C)OC2 ZINC000006662614 569085723 /nfs/dbraw/zinc/08/57/23/569085723.db2.gz COEKLPGZZTTYOP-UHFFFAOYSA-N -1 3 402.472 2.641 50 0 HFAAHM Cc1ccc(OCc2nc(SCC(=O)Nc3sccc3C(N)=O)n[n-]2)cc1 ZINC000006711134 569096678 /nfs/dbraw/zinc/09/66/78/569096678.db2.gz VWQHCRRUQNCGMQ-UHFFFAOYSA-N -1 3 403.489 2.583 50 0 HFAAHM CCCS(=O)(=O)N1CCC[C@H]1c1nnc(C(=O)[N-]c2ccc(F)cc2F)s1 ZINC000064941454 569124924 /nfs/dbraw/zinc/12/49/24/569124924.db2.gz XUPBNGCXEGSVNG-ZDUSSCGKSA-N -1 3 416.475 2.945 50 0 HFAAHM C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc([N-]C(=O)c2cccs2)s1 ZINC000006817965 569138824 /nfs/dbraw/zinc/13/88/24/569138824.db2.gz QOZDEERSPGAAML-SNVBAGLBSA-N -1 3 406.514 2.992 50 0 HFAAHM Cc1cn(C)c(CC(=O)NCC2CCN(Cc3cccc(F)c3)CC2)c1C(=O)[O-] ZINC000064980612 569140878 /nfs/dbraw/zinc/14/08/78/569140878.db2.gz KLKIBAPFHWQCLH-UHFFFAOYSA-N -1 3 401.482 2.742 50 0 HFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1ccccc1)c1nc(-c2ccc3c(c2)nnn3C)no1 ZINC000064979851 569141084 /nfs/dbraw/zinc/14/10/84/569141084.db2.gz OSHXRUURBKIAGD-QGZVFWFLSA-N -1 3 412.475 2.694 50 0 HFAAHM Cc1csc([N-]C(=O)c2nn(-c3ccc(Cl)cc3)c3c2ncn(C)c3=O)n1 ZINC000064991896 569148241 /nfs/dbraw/zinc/14/82/41/569148241.db2.gz ROTSQSKBPPAJTN-UHFFFAOYSA-N -1 3 400.851 2.790 50 0 HFAAHM CCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2c1[O-] ZINC000006920272 569181784 /nfs/dbraw/zinc/18/17/84/569181784.db2.gz OJDSOASLISCJAK-HUUCEWRRSA-N -1 3 419.547 2.725 50 0 HFAAHM Cc1ccccc1-n1nnnc1S[C@@H](C)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000006981169 569195689 /nfs/dbraw/zinc/19/56/89/569195689.db2.gz PAVYXMPTNOJJMW-ZDUSSCGKSA-N -1 3 417.516 2.706 50 0 HFAAHM COc1ccc(-c2nc3c(c(=O)[n-]2)CCN(C(=O)c2ccc(OC)cc2OC)C3)cc1 ZINC000065260278 569211043 /nfs/dbraw/zinc/21/10/43/569211043.db2.gz UAQOPHMGYACRAC-UHFFFAOYSA-N -1 3 421.453 2.661 50 0 HFAAHM CCN1CCN(c2ccccc2[N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 ZINC000007109263 569221443 /nfs/dbraw/zinc/22/14/43/569221443.db2.gz XVPRBGJPBOQUHZ-UHFFFAOYSA-N -1 3 402.520 2.588 50 0 HFAAHM CCS(=O)(=O)c1ccc(N2CCC(NC(=O)c3cccc(C)c3[O-])CC2)cc1 ZINC000170599825 569242892 /nfs/dbraw/zinc/24/28/92/569242892.db2.gz JTBAEUZLNVAYSP-UHFFFAOYSA-N -1 3 402.516 2.893 50 0 HFAAHM O=C(NCCCNC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1ccc([O-])cc1 ZINC000089781066 569264348 /nfs/dbraw/zinc/26/43/48/569264348.db2.gz BFPQMXSVXAFVOH-UHFFFAOYSA-N -1 3 404.850 2.757 50 0 HFAAHM COc1cc(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc(Br)c1[O-] ZINC000002126271 569286205 /nfs/dbraw/zinc/28/62/05/569286205.db2.gz CFDBOLQTHZTVLZ-UONOGXRCSA-N -1 3 405.292 2.944 50 0 biogenic HFAAHM CC(=O)c1sc2[n-]c(CSc3nnc(-c4ccncc4)n3C)nc(=O)c2c1C ZINC000009465554 571260923 /nfs/dbraw/zinc/26/09/23/571260923.db2.gz ZNIYDLFEANRGQI-UHFFFAOYSA-N -1 3 412.500 2.978 50 0 HFAAHM Cc1ccc(NC(=O)CN2CCC([N-]S(=O)(=O)c3cccs3)CC2)c(F)c1 ZINC000010043290 571294408 /nfs/dbraw/zinc/29/44/08/571294408.db2.gz SGNGMWCNXXMHLC-UHFFFAOYSA-N -1 3 411.524 2.577 50 0 HFAAHM CCS(=O)(=O)N1CCCc2cc([N-]S(=O)(=O)c3ccc(OC)cc3C)ccc21 ZINC000012180516 132355782 /nfs/dbraw/zinc/35/57/82/132355782.db2.gz KQNZPSGWBQOINP-UHFFFAOYSA-N -1 3 424.544 2.907 50 0 HFAAHM C[C@@H]1CCCCN1C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1 ZINC000041781344 524093714 /nfs/dbraw/zinc/09/37/14/524093714.db2.gz ZPVDYPMDEFMOOZ-UKRRQHHQSA-N -1 3 400.928 2.812 50 0 HFAAHM C[C@H]1CN(C(=O)C2CCN(Cn3nc(-c4ccccc4)[n-]c3=S)CC2)C[C@H](C)O1 ZINC000032926848 524460529 /nfs/dbraw/zinc/46/05/29/524460529.db2.gz ZGHFKNPPGHANJO-HOTGVXAUSA-N -1 3 415.563 2.913 50 0 HFAAHM S=c1[n-]nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1-c1ccccc1 ZINC000022883100 526390639 /nfs/dbraw/zinc/39/06/39/526390639.db2.gz PSTBPHZVEZZXKS-UHFFFAOYSA-N -1 3 409.515 2.603 50 0 HFAAHM O=C(N[C@@H]1C=C[C@H](CO)C1)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000072311513 526875991 /nfs/dbraw/zinc/87/59/91/526875991.db2.gz RVMGPRCMFICSSC-SWLSCSKDSA-N -1 3 424.881 2.947 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccncc3)cc2)cc1 ZINC000001079059 557174926 /nfs/dbraw/zinc/17/49/26/557174926.db2.gz ZNJAAESYXBFUAE-UHFFFAOYSA-N -1 3 411.483 2.886 50 0 HFAAHM CS(=O)(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc(F)c(Cl)c3)ccc21 ZINC000001102430 557179593 /nfs/dbraw/zinc/17/95/93/557179593.db2.gz ZRKQXPKJOAKIAA-UHFFFAOYSA-N -1 3 404.872 2.602 50 0 HFAAHM Cc1cc(C)nc(SCc2nnc([N-]c3ccc(S(N)(=O)=O)cc3)s2)n1 ZINC000001805605 557289517 /nfs/dbraw/zinc/28/95/17/557289517.db2.gz WAWWLYQRQXDFKM-UHFFFAOYSA-N -1 3 408.534 2.628 50 0 HFAAHM O=C(OCc1cc(F)cc2c1OCOC2)c1sccc1S(=O)(=O)[N-]C1CC1 ZINC000010568339 557681980 /nfs/dbraw/zinc/68/19/80/557681980.db2.gz UPAJEBJAHIWTAD-UHFFFAOYSA-N -1 3 413.448 2.551 50 0 HFAAHM CSCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)o1 ZINC000002720224 557746955 /nfs/dbraw/zinc/74/69/55/557746955.db2.gz XDUGGMSPYOCLAH-LBPRGKRZSA-N -1 3 410.521 2.606 50 0 HFAAHM O=S(=O)([N-]Cc1nnnn1-c1ccc(Cl)cc1)c1ccccc1C(F)(F)F ZINC000010594616 557771657 /nfs/dbraw/zinc/77/16/57/557771657.db2.gz ISJZEVJBQCDPFY-UHFFFAOYSA-N -1 3 417.800 2.813 50 0 HFAAHM Cc1ccc(NC(=O)CSc2nc3c(nc[n-]c3=O)n2C[C@@H]2CCCO2)c(C)c1 ZINC000020357023 558357309 /nfs/dbraw/zinc/35/73/09/558357309.db2.gz RQSCEDKFGKHBRE-AWEZNQCLSA-N -1 3 413.503 2.646 50 0 HFAAHM Cc1[nH]c2ccccc2c1[C@@H](C(=O)[O-])N1CCN(CC(=O)N2CCCCCC2)CC1 ZINC000020728810 558405715 /nfs/dbraw/zinc/40/57/15/558405715.db2.gz HRSZWQOACYDYHG-QFIPXVFZSA-N -1 3 412.534 2.622 50 0 HFAAHM Cc1ccc(OCC(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c(C)c1 ZINC000012797981 558470249 /nfs/dbraw/zinc/47/02/49/558470249.db2.gz RMUGEHBFNIJJSY-UHFFFAOYSA-N -1 3 408.545 2.713 50 0 HFAAHM O=C(Nc1ncccc1[O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 ZINC000022263490 558474916 /nfs/dbraw/zinc/47/49/16/558474916.db2.gz FIYTZXBWOYKZEW-UHFFFAOYSA-N -1 3 409.467 2.787 50 0 HFAAHM O=C(CSc1n[n-]c([C@@H]2CCCO2)n1)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000022545768 558499177 /nfs/dbraw/zinc/49/91/77/558499177.db2.gz QSSFXYSVBVGQBP-INIZCTEOSA-N -1 3 415.519 2.626 50 0 HFAAHM C[C@@H](OC(=O)c1ccc2c(c1)OCCCO2)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000023264244 558547110 /nfs/dbraw/zinc/54/71/10/558547110.db2.gz UBCPXPNNVUYJNB-CYBMUJFWSA-N -1 3 419.455 2.648 50 0 HFAAHM CCN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(C)c2)CC1 ZINC000013682376 558567479 /nfs/dbraw/zinc/56/74/79/558567479.db2.gz YHZXMHGNRJZYDI-UHFFFAOYSA-N -1 3 401.532 2.882 50 0 HFAAHM O=C(NCc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)c1ccc(Br)cc1 ZINC000013693215 558574602 /nfs/dbraw/zinc/57/46/02/558574602.db2.gz ISEMNJPISXAUKH-UHFFFAOYSA-N -1 3 424.258 2.801 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCc1csc2nc(-c3ccc(C)cc3)nn12 ZINC000004479889 558602551 /nfs/dbraw/zinc/60/25/51/558602551.db2.gz HTOAYVAEBVIAFA-UHFFFAOYSA-N -1 3 417.516 2.892 50 0 HFAAHM COC(=O)[C@@H](CC(C)C)NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000024723605 558608900 /nfs/dbraw/zinc/60/89/00/558608900.db2.gz NCPLFUARVZVHCZ-GOSISDBHSA-N -1 3 422.478 2.944 50 0 HFAAHM Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3[N-]S(C)(=O)=O)CC2=O)c1C ZINC000024893707 558619334 /nfs/dbraw/zinc/61/93/34/558619334.db2.gz DWHVFZHOQKMLQR-HNNXBMFYSA-N -1 3 401.488 2.667 50 0 HFAAHM O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(-c2nnn[n-]2)cc1 ZINC000014168412 558626936 /nfs/dbraw/zinc/62/69/36/558626936.db2.gz CCEDEYWVWQPQCF-UHFFFAOYSA-N -1 3 407.459 2.565 50 0 HFAAHM O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(-c2nn[n-]n2)cc1 ZINC000014168412 558626938 /nfs/dbraw/zinc/62/69/38/558626938.db2.gz CCEDEYWVWQPQCF-UHFFFAOYSA-N -1 3 407.459 2.565 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 ZINC000029635916 558718159 /nfs/dbraw/zinc/71/81/59/558718159.db2.gz NYJITVPKNOFHPP-QMMMGPOBSA-N -1 3 423.825 2.852 50 0 HFAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N[C@@H](C)c1nc(C2CCCCC2)no1 ZINC000072303756 558756546 /nfs/dbraw/zinc/75/65/46/558756546.db2.gz LRCSYRUVWWDQBN-STQMWFEESA-N -1 3 424.498 2.801 50 0 HFAAHM COc1ccc(-c2cc(=O)[n-]c(N3CCN(Cc4ccccc4)CC3)n2)cc1OC ZINC000054274501 558867211 /nfs/dbraw/zinc/86/72/11/558867211.db2.gz ZKGXUYKWCNSGLR-UHFFFAOYSA-N -1 3 406.486 2.776 50 0 HFAAHM CN(CC[N-]S(=O)(=O)c1csc(-c2ccc(Br)cc2)n1)C1CC1 ZINC000060357476 558869100 /nfs/dbraw/zinc/86/91/00/558869100.db2.gz OCWFZVCMIGZXNO-UHFFFAOYSA-N -1 3 416.366 2.945 50 0 HFAAHM C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(C4CC4)o3)cc2)C1 ZINC000013829312 558885547 /nfs/dbraw/zinc/88/55/47/558885547.db2.gz GYQYSQMRCMENRB-BETUJISGSA-N -1 3 404.492 2.866 50 0 HFAAHM O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H]1CCCN(Cc2c[nH]c(=O)[n-]c2=O)C1 ZINC000071499071 558903450 /nfs/dbraw/zinc/90/34/50/558903450.db2.gz XZLZFSKYPUFKLU-KRWDZBQOSA-N -1 3 407.445 2.964 50 0 HFAAHM O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[n-]1)N1CCc2ccccc21 ZINC000002457628 559062174 /nfs/dbraw/zinc/06/21/74/559062174.db2.gz YVWDFZMBUFTMHY-UHFFFAOYSA-N -1 3 421.457 2.929 50 0 HFAAHM Cn1cnc(S(=O)(=O)[N-][C@@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)c1 ZINC000091896134 559074566 /nfs/dbraw/zinc/07/45/66/559074566.db2.gz BUXXUZLMNAUTJX-MRXNPFEDSA-N -1 3 403.483 2.737 50 0 HFAAHM CCn1cc(CNC(=O)c2cnc(Cc3c(Cl)cccc3Cl)[n-]c2=O)cn1 ZINC000092096680 559075556 /nfs/dbraw/zinc/07/55/56/559075556.db2.gz LWFCPDJVPZGDHF-UHFFFAOYSA-N -1 3 406.273 2.814 50 0 HFAAHM CC(C)NC(=O)N([O-])[C@@H]1N(C(C)C)C(=O)N(Cc2ccc3c(c2)OCO3)C1(C)C ZINC000004817078 559115250 /nfs/dbraw/zinc/11/52/50/559115250.db2.gz QJODEDMBBJWMFQ-KRWDZBQOSA-N -1 3 406.483 2.975 50 0 HFAAHM CC(=O)c1[n-]n(-c2ccccc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100631639 559137218 /nfs/dbraw/zinc/13/72/18/559137218.db2.gz FCJXOOLOHHNZMO-NVXWUHKLSA-N -1 3 412.243 2.772 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1cc(Cl)ccc1N(CCC(C)C)C2=O ZINC000011692644 559186693 /nfs/dbraw/zinc/18/66/93/559186693.db2.gz CLENGVQRYXBZNB-GOSISDBHSA-N -1 3 408.911 2.888 50 0 HFAAHM CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000100563771 559227877 /nfs/dbraw/zinc/22/78/77/559227877.db2.gz ZOHMXAABPOPDBN-FUHWJXTLSA-N -1 3 411.845 2.946 50 0 HFAAHM COc1cc(CCNC(=O)c2ccc([N-]S(C)(=O)=O)cc2)ccc1OC(F)F ZINC000011708819 559241262 /nfs/dbraw/zinc/24/12/62/559241262.db2.gz WPSWXRHSKQFPOT-UHFFFAOYSA-N -1 3 414.430 2.641 50 0 HFAAHM CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1 ZINC000011858209 559262958 /nfs/dbraw/zinc/26/29/58/559262958.db2.gz JKKIESQLZSZPSI-AWEZNQCLSA-N -1 3 422.528 2.923 50 0 HFAAHM O=c1[nH]c(=O)n(-c2ccccc2Cl)c([O-])c1[C@H]1NCCc2c3ccccc3[nH]c21 ZINC000100758513 559264460 /nfs/dbraw/zinc/26/44/60/559264460.db2.gz IWVPSWPFEBJCCP-GOSISDBHSA-N -1 3 408.845 2.601 50 0 biogenic HFAAHM O=c1ccc2ccc(OS(=O)(=O)c3cc4cccc5c4c(c3)C(=O)[N-]C5=O)cc2o1 ZINC000001890078 559274197 /nfs/dbraw/zinc/27/41/97/559274197.db2.gz AXCIVXYZPZVZMR-UHFFFAOYSA-N -1 3 421.386 2.598 50 0 HFAAHM COc1ccc(S(=O)(=O)CCc2nnc([N-]C(=O)c3cccs3)s2)cc1 ZINC000005200505 559292989 /nfs/dbraw/zinc/29/29/89/559292989.db2.gz XHEMMLCQDZYTEL-UHFFFAOYSA-N -1 3 409.514 2.877 50 0 aggregator HFAAHM O=C(c1ccccc1[O-])N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000017847781 560729377 /nfs/dbraw/zinc/72/93/77/560729377.db2.gz MSNKZVJFVBXUOL-UHFFFAOYSA-N -1 3 414.405 2.558 50 0 HFAAHM Cc1cccc(C)c1N1C(=O)C[C@H](N2CCC(C(=O)Nc3ccccc3[O-])CC2)C1=O ZINC000101490828 560795987 /nfs/dbraw/zinc/79/59/87/560795987.db2.gz IZPRYUVHNFQSTD-IBGZPJMESA-N -1 3 421.497 2.992 50 0 HFAAHM CCOC(=O)C(=C([O-])CN1C(=O)NC2(CCC(C)CC2)C1=O)c1nc(C)cs1 ZINC000111660557 568432070 /nfs/dbraw/zinc/43/20/70/568432070.db2.gz HKPDIGHYDLRPQV-YPKPFQOOSA-N -1 3 407.492 2.784 50 0 HFAAHM COCCCN1CCc2nc(SCC(=O)Nc3ccc(C)c(C)c3)[n-]c(=O)c2C1 ZINC000020467819 568610577 /nfs/dbraw/zinc/61/05/77/568610577.db2.gz BPUNNQYUOIMZFY-UHFFFAOYSA-N -1 3 416.547 2.924 50 0 HFAAHM CCOc1ccccc1OCC(=O)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC000095464054 568622312 /nfs/dbraw/zinc/62/23/12/568622312.db2.gz RXKWGVFIOOWYAK-HSZRJFAPSA-N -1 3 412.486 2.700 50 0 HFAAHM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2CN2CCC[C@H]2C(N)=O)cc1C ZINC000225695146 568665094 /nfs/dbraw/zinc/66/50/94/568665094.db2.gz HDMCTFZEGWECOH-SFHVURJKSA-N -1 3 417.531 2.563 50 0 HFAAHM Cc1cc(=O)c([O-])c([C@H](CC(=O)N2CCOCC2)c2ccc(Br)cc2)o1 ZINC000096232023 568707820 /nfs/dbraw/zinc/70/78/20/568707820.db2.gz USJAAPAFUPOVLE-OAHLLOKOSA-N -1 3 422.275 2.797 50 0 HFAAHM O=C(CSc1nc(-c2ccccc2)nc2cc(=O)[n-]n21)NCCc1ccccc1 ZINC000021537374 568712512 /nfs/dbraw/zinc/71/25/12/568712512.db2.gz OBQSWTGAWFJAJR-UHFFFAOYSA-N -1 3 405.483 2.536 50 0 HFAAHM Cc1ccc([C@H](C[N-]S(=O)(=O)c2ccc(Br)s2)OCCO)cc1 ZINC000096338121 568736730 /nfs/dbraw/zinc/73/67/30/568736730.db2.gz UBLFYBUOKCQAID-ZDUSSCGKSA-N -1 3 420.350 2.848 50 0 HFAAHM COc1ccc(CCS(=O)(=O)[N-]C[C@@](O)(c2ccco2)c2cccs2)cc1 ZINC000225589935 568774827 /nfs/dbraw/zinc/77/48/27/568774827.db2.gz WVFINTZOYJWWQB-LJQANCHMSA-N -1 3 407.513 2.748 50 0 HFAAHM CCOC(=O)C1CCN(CC(=O)Nc2nc(-c3ccc(OC)cc3[O-])cs2)CC1 ZINC000012618712 568872355 /nfs/dbraw/zinc/87/23/55/568872355.db2.gz WQJGYWJZCQXGLX-UHFFFAOYSA-N -1 3 419.503 2.738 50 0 HFAAHM CC[C@H](C)NC(=O)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000004118773 568944567 /nfs/dbraw/zinc/94/45/67/568944567.db2.gz OMGFROOVPALWER-LRDDRELGSA-N -1 3 404.517 2.626 50 0 HFAAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000012764516 568947637 /nfs/dbraw/zinc/94/76/37/568947637.db2.gz UNLVMGZPFOHCGG-LLVKDONJSA-N -1 3 404.385 2.828 50 0 HFAAHM CCOc1cc(C(=O)Nc2ccc(C)cc2[O-])ccc1OCC(=O)N1CCOCC1 ZINC000008378415 568995977 /nfs/dbraw/zinc/99/59/77/568995977.db2.gz FLMUXZGLRADSPQ-UHFFFAOYSA-N -1 3 414.458 2.589 50 0 HFAAHM COc1cc(CN2CCN(Cc3cccc(C)n3)[C@H](CCO)C2)cc(Cl)c1[O-] ZINC000104498967 569008842 /nfs/dbraw/zinc/00/88/42/569008842.db2.gz NLGOLFGJZMOAJG-GOSISDBHSA-N -1 3 405.926 2.826 50 0 HFAAHM CCCN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)CCc1nc(-c2ccco2)no1 ZINC000012824920 569008982 /nfs/dbraw/zinc/00/89/82/569008982.db2.gz KLYKBHZMTCRUNT-UHFFFAOYSA-N -1 3 413.459 2.999 50 0 HFAAHM O=S(=O)([N-]C[C@H](OCCO)c1cccs1)c1ccc(Br)s1 ZINC000575620982 569038838 /nfs/dbraw/zinc/03/88/38/569038838.db2.gz NENUFMVDXHYTRA-VIFPVBQESA-N -1 3 412.352 2.601 50 0 HFAAHM Cc1c([O-])ccc2c(C)c(CCC(=O)N(C)C[C@H](O)c3ccc(O)cc3)c(=O)oc12 ZINC000006624597 569075579 /nfs/dbraw/zinc/07/55/79/569075579.db2.gz FVRHKQAPJNPORR-FQEVSTJZSA-N -1 3 411.454 2.946 50 0 biogenic HFAAHM COc1ccc(N2C(=O)[C@@H]3C(c4ccc(Br)cc4)=NOC3=C2[O-])cc1 ZINC000006646590 569079274 /nfs/dbraw/zinc/07/92/74/569079274.db2.gz COWXPFUXKDRYHE-GDBMZVCRSA-N -1 3 401.216 2.750 50 0 HFAAHM COc1ccc(NC(=O)c2nnc(C[N-]S(=O)(=O)c3ccc(C)cc3)s2)cc1 ZINC000064991614 569149028 /nfs/dbraw/zinc/14/90/28/569149028.db2.gz MHYLGKSRBUQAKP-UHFFFAOYSA-N -1 3 418.500 2.586 50 0 HFAAHM Nc1c(C(=O)c2ccccc2F)sc2c1c(=O)[n-]c(=O)n2CCc1ccccc1 ZINC000006938713 569185403 /nfs/dbraw/zinc/18/54/03/569185403.db2.gz OIVLHHSXUWFHCC-UHFFFAOYSA-N -1 3 409.442 2.946 50 0 HFAAHM CCOC(=O)CCC(=O)Nc1c(C)cc([C@@]([O-])(C(=O)OCC)C(F)(F)F)cc1C ZINC000006995673 569197170 /nfs/dbraw/zinc/19/71/70/569197170.db2.gz XWAGTNCVHAPQOF-GOSISDBHSA-N -1 3 419.396 2.898 50 0 HFAAHM CCN(CC)C(=O)c1nc(C[N-]S(=O)(=O)c2ccc3c(c2)CCCC3)oc1C ZINC000065293900 569218579 /nfs/dbraw/zinc/21/85/79/569218579.db2.gz JVBRMWILVMMLLY-UHFFFAOYSA-N -1 3 405.520 2.822 50 0 HFAAHM COC(=O)[C@H](CS(=O)(=O)[N-]c1ccc(N2CCCC2=O)cc1)c1ccccc1 ZINC000170610543 569245269 /nfs/dbraw/zinc/24/52/69/569245269.db2.gz RQMLKUZOXRTGHU-GOSISDBHSA-N -1 3 402.472 2.512 50 0 HFAAHM COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1oc2ccccc2c(=O)c1[O-] ZINC000253409447 569366365 /nfs/dbraw/zinc/36/63/65/569366365.db2.gz LVTCBDJKHPDSSL-CQSZACIVSA-N -1 3 412.394 2.973 50 0 biogenic HFAAHM O=C(CC[N-]S(=O)(=O)c1ccc(Br)s1)NCc1ccc(F)cc1 ZINC000002465375 569367083 /nfs/dbraw/zinc/36/70/83/569367083.db2.gz LNHDNTAOYXXBJD-UHFFFAOYSA-N -1 3 421.313 2.635 50 0 HFAAHM O=C(COc1ccc2ccccc2c1)[N-]C1=NN2C(=NC(=O)C[C@@H]2c2ccccc2)N1 ZINC000002410319 569396692 /nfs/dbraw/zinc/39/66/92/569396692.db2.gz WDJSJTBBNGRWGZ-LJQANCHMSA-N -1 3 413.437 2.539 50 0 HFAAHM Cc1cc(=O)n2nc([N-]C(=O)C3(c4cccc(Br)c4)CC3)sc2n1 ZINC000078994986 569423069 /nfs/dbraw/zinc/42/30/69/569423069.db2.gz AKDXVLAUUKNHMI-UHFFFAOYSA-N -1 3 405.277 2.892 50 0 HFAAHM COc1cccc(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)c1 ZINC000008488146 571055431 /nfs/dbraw/zinc/05/54/31/571055431.db2.gz AQSRSPFGMSNEAB-UHFFFAOYSA-N -1 3 407.455 2.848 50 0 HFAAHM CCOC(=O)c1c([N-]C(=O)COC(=O)c2cc(Cl)ccc2N)oc(C)c1C(C)=O ZINC000008855600 571127647 /nfs/dbraw/zinc/12/76/47/571127647.db2.gz XEWFQVMUJZBZEN-UHFFFAOYSA-N -1 3 422.821 2.998 50 0 HFAAHM Cc1oc(-c2ccccc2)nc1CC(=O)Nc1cccc([C@]2(C)NC(=O)[N-]C2=O)c1 ZINC000040111001 571169251 /nfs/dbraw/zinc/16/92/51/571169251.db2.gz XZKYFEIQYDOFNO-QFIPXVFZSA-N -1 3 404.426 2.886 50 0 HFAAHM Cc1nc(C)c(CC(=O)NC[C@@H](c2ccccc2)N2CCc3sccc3C2)c(=O)[n-]1 ZINC000040112635 571170726 /nfs/dbraw/zinc/17/07/26/571170726.db2.gz PZGVALAMUQMBKH-FQEVSTJZSA-N -1 3 422.554 2.907 50 0 HFAAHM CN1OC[C@H](S(=O)(=O)[N-]C[C@H]2CCCO2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000245330006 571225508 /nfs/dbraw/zinc/22/55/08/571225508.db2.gz WMVPPUYIGHGOGE-QHAWAJNXSA-N -1 3 418.515 2.864 50 0 HFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)cc1 ZINC000009153173 571231413 /nfs/dbraw/zinc/23/14/13/571231413.db2.gz GMNXWIIZZKPTAG-UHFFFAOYSA-N -1 3 423.450 2.687 50 0 HFAAHM CCCN(Cc1nc2ccsc2c(=O)[n-]1)C[C@H](O)COc1ccc(C(C)=O)cc1 ZINC000009154242 571231589 /nfs/dbraw/zinc/23/15/89/571231589.db2.gz QIKWMBVZHLNAFG-INIZCTEOSA-N -1 3 415.515 2.839 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1ccccc1N(Cc1ccc(F)cc1)C2=O ZINC000009575720 571269601 /nfs/dbraw/zinc/26/96/01/571269601.db2.gz JTWNBWIRISWHRT-FQEVSTJZSA-N -1 3 412.446 2.528 50 0 HFAAHM COc1ccccc1CNC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000009670568 571278554 /nfs/dbraw/zinc/27/85/54/571278554.db2.gz QTQUTFGFIXEHSP-UHFFFAOYSA-N -1 3 421.482 2.938 50 0 HFAAHM COC(=O)c1sc2[n-]c(CN3CCN(c4ccc(F)cc4)CC3)nc(=O)c2c1C ZINC000006618891 132312193 /nfs/dbraw/zinc/31/21/93/132312193.db2.gz FNMDJNSMKWBGAX-UHFFFAOYSA-N -1 3 416.478 2.541 50 0 HFAAHM O=c1nc(CN2CCN(c3ncccn3)CC2)[n-]c2scc(-c3cccs3)c21 ZINC000006657405 132312615 /nfs/dbraw/zinc/31/26/15/132312615.db2.gz ZKJDJSQEEHJPFS-UHFFFAOYSA-N -1 3 410.528 2.825 50 0 HFAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)NCc3cccc(OC)c3)cc(C(C)C)nc21 ZINC000032060817 521613452 /nfs/dbraw/zinc/61/34/52/521613452.db2.gz FNAJOZHPPUNZCR-UHFFFAOYSA-N -1 3 410.474 2.557 50 0 HFAAHM COc1cc(C(=O)N2NC3=C(CCCC3)[C@@]2([O-])C(F)(F)F)cc(OC)c1OC ZINC000032117704 522097023 /nfs/dbraw/zinc/09/70/23/522097023.db2.gz ZAGYMEMGJYEJHW-PIGZYNQJSA-N -1 3 402.369 2.965 50 0 biogenic,in-vitro HFAAHM CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)[N-]C)c1 ZINC000390832719 522312826 /nfs/dbraw/zinc/31/28/26/522312826.db2.gz NCDBSLCKDDCLLT-FZKQIMNGSA-N -1 3 421.494 2.517 50 0 HFAAHM CCn1c(=O)[n-]c(=O)c2c(C(=O)N[C@H]3CCCc4ccccc43)cc(C3CC3)nc21 ZINC000032059949 523090648 /nfs/dbraw/zinc/09/06/48/523090648.db2.gz OFUWICFXKOSGIO-KRWDZBQOSA-N -1 3 404.470 2.790 50 0 HFAAHM Cc1ccccc1-c1nc2cc(=O)[n-]n2c(SCC(=O)NCc2ccccc2)n1 ZINC000021911130 525012957 /nfs/dbraw/zinc/01/29/57/525012957.db2.gz YGAXGHOQIMQSBR-UHFFFAOYSA-N -1 3 405.483 2.802 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N[C@H](C)c1cccc2ccccc21 ZINC000032768655 526554833 /nfs/dbraw/zinc/55/48/33/526554833.db2.gz MZVLPFGFILDPJJ-TZMCWYRMSA-N -1 3 401.488 2.989 50 0 HFAAHM C/C=C/COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002478412 557351375 /nfs/dbraw/zinc/35/13/75/557351375.db2.gz YLJVLDDAGCWCEB-ISZGNANSSA-N -1 3 411.252 2.911 50 0 HFAAHM COCCC[N-]S(=O)(=O)[C@@H]1CON(C)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000034738958 557449742 /nfs/dbraw/zinc/44/97/42/557449742.db2.gz SNPHLNZKUDOSEH-NHCUHLMSSA-N -1 3 420.531 2.508 50 0 HFAAHM O=C1N[C@H](c2ccc3c(c2)OCO3)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000004163794 557522664 /nfs/dbraw/zinc/52/26/64/557522664.db2.gz QVGNNPYQHRKFLA-IIDMSEBBSA-N -1 3 408.332 2.519 50 0 HFAAHM CCOC(=O)[C@@H]1CCCN(Cc2cc(I)c([O-])c(OC)c2)C1 ZINC000004988092 557621704 /nfs/dbraw/zinc/62/17/04/557621704.db2.gz OTNQYEDDFJUWEP-GFCCVEGCSA-N -1 3 419.259 2.781 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)cc2)cc1 ZINC000006138920 557689833 /nfs/dbraw/zinc/68/98/33/557689833.db2.gz KEQFUBVVUZRJPJ-UHFFFAOYSA-N -1 3 411.483 2.886 50 0 HFAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1F)N1CCC[C@H]1c1nc2ccccc2[nH]1 ZINC000012628675 558440796 /nfs/dbraw/zinc/44/07/96/558440796.db2.gz YOUVBVVSQKIWDY-KRWDZBQOSA-N -1 3 416.478 2.734 50 0 HFAAHM Cc1cc(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[n-]c(=O)n3C2CC2)c(C)[nH]1 ZINC000022419327 558488529 /nfs/dbraw/zinc/48/85/29/558488529.db2.gz RLXAFZBRMHEWFN-UHFFFAOYSA-N -1 3 411.487 2.612 50 0 HFAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)N1CCN(C(=O)c2cccs2)CC1 ZINC000013039323 558506132 /nfs/dbraw/zinc/50/61/32/558506132.db2.gz LWVZJOWHFRKVLC-UHFFFAOYSA-N -1 3 419.557 2.671 50 0 HFAAHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3ccccc3C)[n-]c2=O)cc1 ZINC000022720540 558506364 /nfs/dbraw/zinc/50/63/64/558506364.db2.gz WWYUXDMDHSIQTF-UHFFFAOYSA-N -1 3 422.470 2.940 50 0 HFAAHM CN(C)C(=O)COc1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000026549292 558662926 /nfs/dbraw/zinc/66/29/26/558662926.db2.gz BLIQUDVPYTUVDW-UHFFFAOYSA-N -1 3 402.394 2.973 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)Nc1ccc(OC(F)F)c(Cl)c1 ZINC000029795888 558721288 /nfs/dbraw/zinc/72/12/88/558721288.db2.gz LDPCQXOWOGSORE-UHFFFAOYSA-N -1 3 423.825 2.853 50 0 HFAAHM CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)NOCc3ccccc3)cc(C(C)C)nc21 ZINC000030113966 558727171 /nfs/dbraw/zinc/72/71/71/558727171.db2.gz FXNBYZOABHASKH-UHFFFAOYSA-N -1 3 410.474 2.726 50 0 HFAAHM CN1CCN2c3ccccc3C[C@@]3(C(=O)[N-]C(=O)N(Cc4ccc(F)cc4)C3=O)[C@@H]2C1 ZINC000017042856 558812706 /nfs/dbraw/zinc/81/27/06/558812706.db2.gz IMAIZNBJZMIBAU-CVDCTZTESA-N -1 3 422.460 2.608 50 0 HFAAHM Cc1c(Cl)cccc1-n1c(=O)c2cn[n-]c2nc1SCC(=O)N1CCCC1 ZINC000004687706 558898646 /nfs/dbraw/zinc/89/86/46/558898646.db2.gz OUXAJZKYCSBQON-UHFFFAOYSA-N -1 3 403.895 2.785 50 0 HFAAHM Cc1c(Cl)cccc1-n1c(=O)c2c[n-]nc2nc1SCC(=O)N1CCCC1 ZINC000004687706 558898648 /nfs/dbraw/zinc/89/86/48/558898648.db2.gz OUXAJZKYCSBQON-UHFFFAOYSA-N -1 3 403.895 2.785 50 0 HFAAHM CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)Nc3ccc4c[nH]nc4c3)cc(C(C)C)nc21 ZINC000058179791 558910084 /nfs/dbraw/zinc/91/00/84/558910084.db2.gz MCRYNOVPYLUXDS-UHFFFAOYSA-N -1 3 420.473 2.993 50 0 HFAAHM CCOC(=O)c1c(CC)[nH]nc1S(=O)(=O)[N-]Cc1ccc(C(F)(F)F)cc1 ZINC000033256053 558923697 /nfs/dbraw/zinc/92/36/97/558923697.db2.gz CTXIIAYEKZPLLA-UHFFFAOYSA-N -1 3 405.398 2.646 50 0 HFAAHM O=C(c1ncccc1[O-])N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000072170475 558930544 /nfs/dbraw/zinc/93/05/44/558930544.db2.gz YRMRDAOFERASDO-GOSISDBHSA-N -1 3 400.910 2.867 50 0 HFAAHM O=C(CS(=O)(=O)C=C([O-])c1ccc2c(c1)NC(=O)CO2)Nc1ccc(Cl)cc1 ZINC000019620764 558947001 /nfs/dbraw/zinc/94/70/01/558947001.db2.gz FUMWOKMNULFAJI-UHFFFAOYSA-N -1 3 422.846 2.557 50 0 HFAAHM CCOC(CNC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(C)cc1)c1ccco1)OCC ZINC000004730619 559022493 /nfs/dbraw/zinc/02/24/93/559022493.db2.gz WCIKVLYVCKKCMU-KRWDZBQOSA-N -1 3 424.519 2.513 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)c(C)c2)cc1 ZINC000004742105 559044599 /nfs/dbraw/zinc/04/45/99/559044599.db2.gz NXYSCACBFPWNHS-SFHVURJKSA-N -1 3 418.515 2.778 50 0 HFAAHM CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000100563767 559227742 /nfs/dbraw/zinc/22/77/42/559227742.db2.gz ZOHMXAABPOPDBN-SJLPKXTDSA-N -1 3 411.845 2.946 50 0 HFAAHM CCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)[N-][C@]1(O)C(F)(F)F ZINC000005523930 560604684 /nfs/dbraw/zinc/60/46/84/560604684.db2.gz MAIPGVXCXAWRIX-OPQQBVKSSA-N -1 3 401.168 2.778 50 0 HFAAHM COc1ccc2nc(N3C(=O)C(=C4C(=O)Nc5ccccc54)[N-]C3=S)sc2c1 ZINC000100888283 560761950 /nfs/dbraw/zinc/76/19/50/560761950.db2.gz YEQZEIUEVSYJHE-CCEZHUSRSA-N -1 3 408.464 2.889 50 0 HFAAHM COc1ccc(C2=NOC3=C([O-])N(c4cc(Cl)ccc4OC)C(=O)[C@H]23)cc1OC ZINC000101287730 560790739 /nfs/dbraw/zinc/79/07/39/560790739.db2.gz PHOKPGVHJWAYTN-AEFFLSMTSA-N -1 3 416.817 2.658 50 0 HFAAHM Cc1ccccc1N1C(=O)C[C@@H](N2CCC(C(=O)Nc3ccccc3[O-])CC2)C1=O ZINC000101490851 560795909 /nfs/dbraw/zinc/79/59/09/560795909.db2.gz IADVJRDSYQSAAH-LJQANCHMSA-N -1 3 407.470 2.683 50 0 HFAAHM CN1OC[C@H](S(=O)(=O)[N-]C[C@@H]2CCCO2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000105025002 560860255 /nfs/dbraw/zinc/86/02/55/560860255.db2.gz WMVPPUYIGHGOGE-ACRUOGEOSA-N -1 3 418.515 2.864 50 0 HFAAHM COC(=O)c1ccccc1S(=O)(=O)[N-]c1ccccc1I ZINC000003330467 560887777 /nfs/dbraw/zinc/88/77/77/560887777.db2.gz MKFHSAWWZFXZTO-UHFFFAOYSA-N -1 3 417.224 2.879 50 0 HFAAHM O=C(COC(=O)c1cc(Cl)c2ccccc2c1[O-])N1CCC2(CC1)OCCO2 ZINC000051692861 568471802 /nfs/dbraw/zinc/47/18/02/568471802.db2.gz WOOCKUPFZLZEBH-UHFFFAOYSA-N -1 3 405.834 2.721 50 0 HFAAHM CCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)[N-][C@@]1(O)C(F)(F)F ZINC000003175252 568477028 /nfs/dbraw/zinc/47/70/28/568477028.db2.gz MAIPGVXCXAWRIX-CWSCBRNRSA-N -1 3 401.168 2.778 50 0 HFAAHM CCOC(=O)[C@@]([O-])(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F ZINC000003183772 568478762 /nfs/dbraw/zinc/47/87/62/568478762.db2.gz HEKWIIVKLVYXGB-KRWDZBQOSA-N -1 3 417.405 2.825 50 0 HFAAHM Cc1cc(C)c(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)c(C)c1 ZINC000020610876 568636974 /nfs/dbraw/zinc/63/69/74/568636974.db2.gz CPZLZYNFXAWUIN-FQEVSTJZSA-N -1 3 416.481 2.873 50 0 biogenic HFAAHM Cc1cc(C)c(-n2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)c(C)c1 ZINC000020610876 568636977 /nfs/dbraw/zinc/63/69/77/568636977.db2.gz CPZLZYNFXAWUIN-FQEVSTJZSA-N -1 3 416.481 2.873 50 0 biogenic HFAAHM COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)cc1 ZINC000245238311 568736060 /nfs/dbraw/zinc/73/60/60/568736060.db2.gz JLYNOMVNFPMSSJ-RVKKMQEKSA-N -1 3 412.339 2.938 50 0 HFAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H]1CCN(c2ccc(F)c(C)c2)C1=O ZINC000096396368 568744920 /nfs/dbraw/zinc/74/49/20/568744920.db2.gz QTRYPKYVCKCWQI-HNNXBMFYSA-N -1 3 412.870 2.880 50 0 HFAAHM CC(=O)N1CCN(Cc2nc(=O)c3c(-c4ccc(Cl)cc4)csc3[n-]2)CC1 ZINC000021822543 568754585 /nfs/dbraw/zinc/75/45/85/568754585.db2.gz CTRLPWIWJHNVCK-UHFFFAOYSA-N -1 3 402.907 2.969 50 0 HFAAHM CCC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@H]1c1ccc(OC)c(O)c1 ZINC000097165194 568769642 /nfs/dbraw/zinc/76/96/42/568769642.db2.gz PMODMWLGXBUGMJ-KRWDZBQOSA-N -1 3 417.487 2.860 50 0 HFAAHM COCCC[N-]S(=O)(=O)[C@@H]1CON(C)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000034739112 568824662 /nfs/dbraw/zinc/82/46/62/568824662.db2.gz PUMHCLSMSXWLLH-NHCUHLMSSA-N -1 3 420.531 2.508 50 0 HFAAHM Cc1ccc(-n2c(SCc3cc(=O)n4ccccc4n3)nc3c2nc[n-]c3=O)cc1 ZINC000012462152 568829953 /nfs/dbraw/zinc/82/99/53/568829953.db2.gz UDNHYPBKTWRRCJ-UHFFFAOYSA-N -1 3 416.466 2.717 50 0 HFAAHM COc1cc(S(=O)(=O)[N-]c2ccc(I)cc2)ccc1N ZINC000003223825 568847373 /nfs/dbraw/zinc/84/73/73/568847373.db2.gz XEWMGQRCBDFTMN-UHFFFAOYSA-N -1 3 404.229 2.683 50 0 HFAAHM O=c1cc(Cc2nnc(SCc3cccc(F)c3)n2-c2ccccc2)[nH]c(=O)[n-]1 ZINC000004061333 568937095 /nfs/dbraw/zinc/93/70/95/568937095.db2.gz MENBKPNNCQCQIK-UHFFFAOYSA-N -1 3 409.446 2.666 50 0 HFAAHM CC(C)c1ccc(NC(=O)CSc2nnc3[n-]c(=O)c(C(C)(C)C)nn32)cc1 ZINC000004251441 568955339 /nfs/dbraw/zinc/95/53/39/568955339.db2.gz UQNOYQSSNWUDOX-UHFFFAOYSA-N -1 3 400.508 2.964 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)Cn3ccccc3=O)cc2)cc1C ZINC000008036099 568969712 /nfs/dbraw/zinc/96/97/12/568969712.db2.gz IOLFEVBNAXDVLX-UHFFFAOYSA-N -1 3 411.483 2.905 50 0 HFAAHM Cc1ccc(NC(=O)[C@@H](C)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000012807621 568980190 /nfs/dbraw/zinc/98/01/90/568980190.db2.gz PEGWAIKBAOGEER-OAHLLOKOSA-N -1 3 407.561 2.826 50 0 HFAAHM COc1ccccc1-c1nc2cc(=O)[n-]n2c(SCC(=O)Nc2ccccc2)n1 ZINC000015732570 568982316 /nfs/dbraw/zinc/98/23/16/568982316.db2.gz PLQOSNGOEYWCLF-UHFFFAOYSA-N -1 3 407.455 2.824 50 0 HFAAHM O=C(CSc1nc(-c2ccccc2)nc2cc(=O)[n-]n21)N1CCc2ccccc21 ZINC000015732537 568982468 /nfs/dbraw/zinc/98/24/68/568982468.db2.gz KKXQKFUUYCWOBK-UHFFFAOYSA-N -1 3 403.467 2.766 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N[C@H]1CCCC[C@@H]1C ZINC000015944037 569024448 /nfs/dbraw/zinc/02/44/48/569024448.db2.gz MYWXEAVGQMULNC-XEZPLFJOSA-N -1 3 410.565 2.689 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 ZINC000012932912 569025204 /nfs/dbraw/zinc/02/52/04/569025204.db2.gz MBODARGEPILUEQ-GFCCVEGCSA-N -1 3 421.475 2.638 50 0 HFAAHM COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)ccc1O ZINC000000909081 569033091 /nfs/dbraw/zinc/03/30/91/569033091.db2.gz QPBZUNMZVMIAIG-RVKKMQEKSA-N -1 3 410.348 2.505 50 0 HFAAHM CC[C@@H](C)n1c([O-])c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=S ZINC000009350074 569042755 /nfs/dbraw/zinc/04/27/55/569042755.db2.gz MWTJQNDRKHIUGV-BMIGLBTASA-N -1 3 419.503 2.523 50 0 biogenic HFAAHM CCn1nnc2cc(-c3noc([C@H](C)[N-]S(=O)(=O)c4ccc(C)cc4)n3)ccc21 ZINC000035511133 569043034 /nfs/dbraw/zinc/04/30/34/569043034.db2.gz LAQIQSJKYVKNGJ-ZDUSSCGKSA-N -1 3 412.475 2.849 50 0 HFAAHM COc1cccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)c1 ZINC000245257040 569055608 /nfs/dbraw/zinc/05/56/08/569055608.db2.gz VVPRMWMJVLAMRK-RVKKMQEKSA-N -1 3 412.339 2.938 50 0 HFAAHM COc1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1 ZINC000245265723 569055630 /nfs/dbraw/zinc/05/56/30/569055630.db2.gz HJJKDLIBRIGVBH-RVKKMQEKSA-N -1 3 410.417 2.964 50 0 HFAAHM Cc1c(NC(=O)COC(=O)c2ccc(Cl)cc2[O-])c(=O)n(-c2ccccc2)n1C ZINC000006581402 569067572 /nfs/dbraw/zinc/06/75/72/569067572.db2.gz GSHXZKPFUJLLHG-UHFFFAOYSA-N -1 3 415.833 2.639 50 0 HFAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2C(=O)[O-])CC1 ZINC000064580579 569068574 /nfs/dbraw/zinc/06/85/74/569068574.db2.gz YEKITGQLGGPSAH-UHFFFAOYSA-N -1 3 417.531 2.944 50 0 HFAAHM O=C(c1c[nH]c(=O)cc1[O-])N1CC[C@@]2(C1)CCCN(CCCc1ccccc1)C2=O ZINC000426548967 569073345 /nfs/dbraw/zinc/07/33/45/569073345.db2.gz ZVNMEMIVCNXMSG-HSZRJFAPSA-N -1 3 409.486 2.580 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N[C@@H](C)c1ccccc1 ZINC000006772524 569117767 /nfs/dbraw/zinc/11/77/67/569117767.db2.gz JZOKEGSNZSULIX-GUYCJALGSA-N -1 3 418.544 2.872 50 0 HFAAHM CCCS(=O)(=O)N1CCC[C@@H]1c1nnc(C(=O)[N-]c2ccc(F)cc2F)s1 ZINC000064941451 569124980 /nfs/dbraw/zinc/12/49/80/569124980.db2.gz XUPBNGCXEGSVNG-CYBMUJFWSA-N -1 3 416.475 2.945 50 0 HFAAHM COc1ccc(-c2csc(NC(=O)Cn3cnc4ccccc4c3=O)n2)c([O-])c1 ZINC000036394901 569168667 /nfs/dbraw/zinc/16/86/67/569168667.db2.gz ZYZFOGFMFKILMU-UHFFFAOYSA-N -1 3 408.439 2.873 50 0 HFAAHM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1cccc(Cl)c1Cl ZINC000014263476 569259362 /nfs/dbraw/zinc/25/93/62/569259362.db2.gz BULLBROOJMJPII-UHFFFAOYSA-N -1 3 411.289 2.793 50 0 HFAAHM C[C@@H](c1ccccc1)n1c(=O)[nH]c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c1=O ZINC000017029293 569272099 /nfs/dbraw/zinc/27/20/99/569272099.db2.gz NUSXXRAVVHGQJG-RNODOKPDSA-N -1 3 402.454 2.568 50 0 biogenic HFAAHM C[C@@H](c1ccccc1)n1c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000017029293 569272101 /nfs/dbraw/zinc/27/21/01/569272101.db2.gz NUSXXRAVVHGQJG-RNODOKPDSA-N -1 3 402.454 2.568 50 0 biogenic HFAAHM C[C@@H](OC(=O)c1cn(C)c2ccccc12)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000007703350 569301493 /nfs/dbraw/zinc/30/14/93/569301493.db2.gz BXWISDTZAVNYFD-CYBMUJFWSA-N -1 3 400.456 2.978 50 0 HFAAHM CCOc1ccc(NC(=O)C[N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000008592805 571086705 /nfs/dbraw/zinc/08/67/05/571086705.db2.gz SIKJQXLXVMJMSF-UHFFFAOYSA-N -1 3 419.322 2.826 50 0 HFAAHM C[C@]1(c2cccc(NC(=O)c3ccc(OC[C@H]4CCCO4)cc3)c2)NC(=O)[N-]C1=O ZINC000040111251 571169424 /nfs/dbraw/zinc/16/94/24/571169424.db2.gz RLUNOOYRUMDGAU-XMSQKQJNSA-N -1 3 409.442 2.551 50 0 HFAAHM NS(=O)(=O)c1cccc(NCc2nc(=O)c3c(-c4ccccc4)csc3[n-]2)c1 ZINC000009368148 571252432 /nfs/dbraw/zinc/25/24/32/571252432.db2.gz RWYIRVCLUDNZPD-UHFFFAOYSA-N -1 3 412.496 2.911 50 0 HFAAHM CCOCCCNC(=O)NC(=O)CSc1nnc([N-]c2ccccc2F)s1 ZINC000009509089 571263911 /nfs/dbraw/zinc/26/39/11/571263911.db2.gz OKPOUDPOWYISMU-UHFFFAOYSA-N -1 3 413.500 2.765 50 0 HFAAHM O=C(CSc1nnc([N-]C(=O)c2ccco2)s1)NCc1ccc2c(c1)OCO2 ZINC000009600134 571272798 /nfs/dbraw/zinc/27/27/98/571272798.db2.gz ZKEJQCWQDZJAKQ-UHFFFAOYSA-N -1 3 418.456 2.521 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1cccc(C)c1N(CCc1ccccc1)C2=O ZINC000009872100 571289119 /nfs/dbraw/zinc/28/91/19/571289119.db2.gz ZYIROXFFZLQORN-JOCHJYFZSA-N -1 3 422.510 2.740 50 0 HFAAHM CCOc1ccc2nc([N-]C(=O)c3coc(NC(=O)c4cnccn4)n3)sc2c1 ZINC000077196590 571312448 /nfs/dbraw/zinc/31/24/48/571312448.db2.gz LDZWWEBGDBWAPH-UHFFFAOYSA-N -1 3 410.415 2.978 50 0 HFAAHM Cc1nc(N2CCN(C(=O)c3ccco3)CC2)[n-]c(=O)c1Cc1ccc(Cl)cc1 ZINC000004387120 132276261 /nfs/dbraw/zinc/27/62/61/132276261.db2.gz UXAVYVCEPIGPMJ-UHFFFAOYSA-N -1 3 412.877 2.878 50 0 HFAAHM CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)N[C@H](C)c3ccccn3)cc(C(C)C)nc21 ZINC000045008031 519483837 /nfs/dbraw/zinc/48/38/37/519483837.db2.gz JBRPHKRVQWXQMI-CQSZACIVSA-N -1 3 409.490 2.750 50 0 HFAAHM CCn1c(=O)[n-]c(=O)c2c(C(=O)N[C@@H]3CCCc4ccccc43)cc(C3CC3)nc21 ZINC000032059948 523091572 /nfs/dbraw/zinc/09/15/72/523091572.db2.gz OFUWICFXKOSGIO-QGZVFWFLSA-N -1 3 404.470 2.790 50 0 HFAAHM O=C(CC[N-]S(=O)(=O)c1cccs1)N1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000030713270 526513367 /nfs/dbraw/zinc/51/33/67/526513367.db2.gz SRENHTFFBLZIFI-CQSZACIVSA-N -1 3 419.528 2.964 50 0 HFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N1CCn2cccc2[C@@H]1c1ccccc1 ZINC000044576062 526689790 /nfs/dbraw/zinc/68/97/90/526689790.db2.gz VEMBJSFRMHIFMX-QFIPXVFZSA-N -1 3 414.465 2.926 50 0 HFAAHM O=C(Nc1ccc(C(=O)Nc2cc(Cl)ccc2[O-])cc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000031815168 527163607 /nfs/dbraw/zinc/16/36/07/527163607.db2.gz IKWFILVQPWWQDY-CQSZACIVSA-N -1 3 423.878 2.607 50 0 HFAAHM O=C(Nc1ccc(C(=O)Nc2cc(Cl)ccc2[O-])cc1)N[C@H]1CCS(=O)(=O)C1 ZINC000031815173 527163720 /nfs/dbraw/zinc/16/37/20/527163720.db2.gz IKWFILVQPWWQDY-AWEZNQCLSA-N -1 3 423.878 2.607 50 0 HFAAHM Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccccc1F ZINC000032845320 527545080 /nfs/dbraw/zinc/54/50/80/527545080.db2.gz OLGFMEHYKUGEAJ-CQSZACIVSA-N -1 3 416.478 2.934 50 0 HFAAHM COC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2F)cc1 ZINC000001148560 557209463 /nfs/dbraw/zinc/20/94/63/557209463.db2.gz VTBPUIMSJYDNNS-UHFFFAOYSA-N -1 3 418.240 2.941 50 0 HFAAHM CCCc1ccc(NC(=O)COC(=O)c2sccc2S(=O)(=O)[N-]C2CC2)cc1 ZINC000010568870 557681530 /nfs/dbraw/zinc/68/15/30/557681530.db2.gz NMOMZJJMUGXOON-UHFFFAOYSA-N -1 3 422.528 2.937 50 0 HFAAHM O=S(=O)([N-]C1CCN(Cc2c(F)cccc2Cl)CC1)c1cccc2nonc21 ZINC000006156829 557692093 /nfs/dbraw/zinc/69/20/93/557692093.db2.gz VUDSNAPJGFUKHK-UHFFFAOYSA-N -1 3 424.885 2.958 50 0 HFAAHM COc1ccc(C([O-])=C2[C@@H](c3ccccc3OC)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000006924862 557730482 /nfs/dbraw/zinc/73/04/82/557730482.db2.gz LGAGAQGJDZRIPH-FRQCXROJSA-N -1 3 424.375 2.808 50 0 HFAAHM CCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2Cl)NC(=O)[N-][C@@]1(O)C(F)(F)F ZINC000002701537 557742461 /nfs/dbraw/zinc/74/24/61/557742461.db2.gz QJTVACGNILWSHC-CWSCBRNRSA-N -1 3 401.168 2.778 50 0 HFAAHM O=C1COc2ccc(S(=O)(=O)[N-]c3ccc(-n4ccnc4)c(Cl)c3)cc2N1 ZINC000008783452 557808570 /nfs/dbraw/zinc/80/85/70/557808570.db2.gz KISWOUUWSUTHFG-UHFFFAOYSA-N -1 3 404.835 2.657 50 0 HFAAHM C[C@@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccco3)c2)C[C@H](C)O1 ZINC000012633985 558442569 /nfs/dbraw/zinc/44/25/69/558442569.db2.gz LUSAUMVCYJUILK-BETUJISGSA-N -1 3 412.895 2.661 50 0 HFAAHM O=C(NCCSCc1ccccc1F)c1sccc1S(=O)(=O)[N-]C1CC1 ZINC000012774919 558462678 /nfs/dbraw/zinc/46/26/78/558462678.db2.gz QIAXKWCVDVNINL-UHFFFAOYSA-N -1 3 414.549 2.991 50 0 HFAAHM CC1CCC2(CC1)NC(=O)N([N-]C(=O)COc1c(Cl)cccc1Cl)C2=O ZINC000012778548 558462935 /nfs/dbraw/zinc/46/29/35/558462935.db2.gz JMUKRNIBISKQFG-UHFFFAOYSA-N -1 3 400.262 2.904 50 0 HFAAHM Cc1ccc(S(C)(=O)=O)cc1C(=O)OCc1nc(=O)c2c3c(sc2[n-]1)CCC3 ZINC000022357330 558482724 /nfs/dbraw/zinc/48/27/24/558482724.db2.gz FTWNAPNTYULXKP-UHFFFAOYSA-N -1 3 418.496 2.542 50 0 HFAAHM COc1ccc(C([O-])=C2[C@@H](c3ccc(O)cc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013427032 558532568 /nfs/dbraw/zinc/53/25/68/558532568.db2.gz GXUUTOPJQGIEKX-DAYGRLMNSA-N -1 3 410.348 2.505 50 0 HFAAHM C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc([C@@H]3CCCO3)o2)cc1 ZINC000010970870 558622106 /nfs/dbraw/zinc/62/21/06/558622106.db2.gz FIKSUQNZHHUHDN-CJNGLKHVSA-N -1 3 420.491 2.737 50 0 HFAAHM O=S(=O)([N-]C[C@@H](c1ccco1)S(=O)(=O)c1cccs1)c1cccs1 ZINC000004519416 558633289 /nfs/dbraw/zinc/63/32/89/558633289.db2.gz YHPHQPAMQUEPIE-LBPRGKRZSA-N -1 3 403.528 2.896 50 0 HFAAHM O=C(CN1CCC([N-]S(=O)(=O)c2ccc(Cl)s2)CC1)Nc1ccccc1 ZINC000025168414 558633562 /nfs/dbraw/zinc/63/35/62/558633562.db2.gz LQXRFGZOIBSDDT-UHFFFAOYSA-N -1 3 413.952 2.783 50 0 HFAAHM COc1ccccc1[C@H](C)NC(=O)CN1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000015045337 558704229 /nfs/dbraw/zinc/70/42/29/558704229.db2.gz DTEFJXSHHYIVHF-INIZCTEOSA-N -1 3 411.502 2.929 50 0 HFAAHM Cc1ccc(Cc2nn3c(nnc3SCC(=O)N(C)c3ccccc3)[n-]c2=O)cc1 ZINC000015882076 558760555 /nfs/dbraw/zinc/76/05/55/558760555.db2.gz LQBPQCITBCPIFM-UHFFFAOYSA-N -1 3 420.498 2.879 50 0 HFAAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccccc1OC(F)F ZINC000001003572 558836101 /nfs/dbraw/zinc/83/61/01/558836101.db2.gz IIBMAKKBCPWZHE-CYBMUJFWSA-N -1 3 403.385 2.865 50 0 HFAAHM O=C(c1ccc([O-])cn1)N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000072161198 558930208 /nfs/dbraw/zinc/93/02/08/558930208.db2.gz KSBNTZZIPWRAEQ-SFHVURJKSA-N -1 3 400.910 2.867 50 0 HFAAHM COc1ccc(-c2nc3c(c(=O)[n-]2)CCN(C(=O)NCc2cccc(F)c2)C3)cc1 ZINC000097941945 558947675 /nfs/dbraw/zinc/94/76/75/558947675.db2.gz MPYJCNYZVQUZTH-UHFFFAOYSA-N -1 3 408.433 2.853 50 0 HFAAHM CCCn1nc(C(=O)[O-])c2c1CC[C@H](N1CCN(C3Cc4ccccc4C3)CC1)C2 ZINC000067655065 558990810 /nfs/dbraw/zinc/99/08/10/558990810.db2.gz GGLDBWXKAJHGCM-IBGZPJMESA-N -1 3 408.546 2.634 50 0 HFAAHM Cc1nc2sc([C@H](c3cccc(Cl)c3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000023157727 559022530 /nfs/dbraw/zinc/02/25/30/559022530.db2.gz TVWAQLCFFGXYGA-AWEZNQCLSA-N -1 3 405.911 2.745 50 0 HFAAHM Cc1ccc(O[C@H](C)C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000011449930 559076620 /nfs/dbraw/zinc/07/66/20/559076620.db2.gz OTTLEODRICRVBO-OAHLLOKOSA-N -1 3 408.545 2.793 50 0 HFAAHM Cc1nc(-c2ccc(NC(=O)N(C[C@H]3CCCO3)C[C@@H]3CCCO3)cc2)cc(=O)[n-]1 ZINC000062579941 560631234 /nfs/dbraw/zinc/63/12/34/560631234.db2.gz RSJGYCUESAZZII-KDURUIRLSA-N -1 3 412.490 2.937 50 0 HFAAHM CCCS(=O)(=O)N1CCCc2cc([N-]S(=O)(=O)c3ccc(OC)cc3)ccc21 ZINC000017287004 560705849 /nfs/dbraw/zinc/70/58/49/560705849.db2.gz RZYDXIFJKDVRSM-UHFFFAOYSA-N -1 3 424.544 2.988 50 0 HFAAHM CSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(Br)cc1C)CC(=O)N2 ZINC000046073830 568426631 /nfs/dbraw/zinc/42/66/31/568426631.db2.gz KOWVZCNKLFKTFV-SECBINFHSA-N -1 3 423.292 2.627 50 0 HFAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)CSc3cn[nH]n3)cc2)cc1 ZINC000095471372 568626683 /nfs/dbraw/zinc/62/66/83/568626683.db2.gz LFHPINMMQNKVPM-UHFFFAOYSA-N -1 3 403.489 2.645 50 0 HFAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)CSc3c[nH]nn3)cc2)cc1 ZINC000095471372 568626685 /nfs/dbraw/zinc/62/66/85/568626685.db2.gz LFHPINMMQNKVPM-UHFFFAOYSA-N -1 3 403.489 2.645 50 0 HFAAHM COc1cc([C@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OC(=O)c1ccccc1 ZINC000020895747 568648829 /nfs/dbraw/zinc/64/88/29/568648829.db2.gz RWWRKUCCPOIUQE-GOSISDBHSA-N -1 3 413.455 2.915 50 0 HFAAHM CCc1nn2c(nc(CSc3nnc([N-]C(=O)c4ccco4)s3)cc2=O)s1 ZINC000020983635 568654732 /nfs/dbraw/zinc/65/47/32/568654732.db2.gz LVJONQABKKGCBO-UHFFFAOYSA-N -1 3 420.501 2.703 50 0 HFAAHM COCc1cc(=O)c([O-])c([C@H](CC(=O)OC)c2ccc(OC(C)C)c(OC)c2)o1 ZINC000096114405 568694010 /nfs/dbraw/zinc/69/40/10/568694010.db2.gz BGTPULUEZUEZCD-OAHLLOKOSA-N -1 3 406.431 2.983 50 0 biogenic HFAAHM Cc1cc(N2CCCC2)nc(C[N-]S(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1 ZINC000096120797 568699593 /nfs/dbraw/zinc/69/95/93/568699593.db2.gz PJJYJKFDBYPBPA-UHFFFAOYSA-N -1 3 416.425 2.762 50 0 HFAAHM COc1ccc(CC[N-]S(=O)(=O)c2ccc(C(=O)N3CCCC3)s2)cc1OC ZINC000021636919 568725389 /nfs/dbraw/zinc/72/53/89/568725389.db2.gz SEHSTYIBFGBAAG-UHFFFAOYSA-N -1 3 424.544 2.522 50 0 HFAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCC[C@H](C(=O)NC3CCCCCC3)C2)cc1 ZINC000021706607 568744533 /nfs/dbraw/zinc/74/45/33/568744533.db2.gz MLOYPOBIZBXDLG-KRWDZBQOSA-N -1 3 421.563 2.749 50 0 HFAAHM O=C1[C@H]([N-]S(=O)(=O)c2ccc(Br)s2)CCN1c1ccc(F)cc1 ZINC000096396255 568744885 /nfs/dbraw/zinc/74/48/85/568744885.db2.gz WBWYTVXKJJJWHL-LLVKDONJSA-N -1 3 419.297 2.734 50 0 HFAAHM COc1ccc(C(NC(=O)Cc2c(C)nc(C)[n-]c2=O)c2ccc(OC)cc2)cc1 ZINC000031418415 568925956 /nfs/dbraw/zinc/92/59/56/568925956.db2.gz QDYMKTJQIAICJZ-UHFFFAOYSA-N -1 3 407.470 2.852 50 0 HFAAHM Cc1cnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]3CCCO3)c2)s1 ZINC000012740466 568928885 /nfs/dbraw/zinc/92/88/85/568928885.db2.gz BHWDKMAGMXPJEB-LBPRGKRZSA-N -1 3 415.924 2.815 50 0 HFAAHM COCc1nnc([N-]C(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)s1 ZINC000031810081 568932392 /nfs/dbraw/zinc/93/23/92/568932392.db2.gz WRFDSDXTVPVTIJ-UHFFFAOYSA-N -1 3 422.466 2.776 50 0 HFAAHM CC(=O)N[C@H](CC(=O)N1CCC(C(=O)Nc2ccccc2[O-])CC1)c1ccccc1 ZINC000012863574 569011932 /nfs/dbraw/zinc/01/19/32/569011932.db2.gz PDYLGQRPBKVQSD-HXUWFJFHSA-N -1 3 409.486 2.837 50 0 HFAAHM O=C(CSc1n[n-]c([C@H]2CCCO2)n1)N1CCN(Cc2cccc(Cl)c2)CC1 ZINC000012873992 569013429 /nfs/dbraw/zinc/01/34/29/569013429.db2.gz OYYYQHYVARHWDO-MRXNPFEDSA-N -1 3 421.954 2.746 50 0 HFAAHM CC[C@H](C)n1c([O-])c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=S ZINC000009350078 569042791 /nfs/dbraw/zinc/04/27/91/569042791.db2.gz MWTJQNDRKHIUGV-ZUZCIYMTSA-N -1 3 419.503 2.523 50 0 biogenic HFAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3cc(C)ccc3C)c(C(=O)[O-])c2)CC1 ZINC000064461933 569063086 /nfs/dbraw/zinc/06/30/86/569063086.db2.gz AXADCEVMBXKXDD-UHFFFAOYSA-N -1 3 417.531 2.944 50 0 HFAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000064580591 569068549 /nfs/dbraw/zinc/06/85/49/569068549.db2.gz KAZZTSQKFPVABU-UHFFFAOYSA-N -1 3 403.504 2.636 50 0 HFAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)[O-])CC1 ZINC000064580601 569068597 /nfs/dbraw/zinc/06/85/97/569068597.db2.gz ZSYKGMLYMCMQIC-UHFFFAOYSA-N -1 3 417.531 2.944 50 0 HFAAHM O=S(=O)([N-]Cc1ccc2c(c1)OCO2)c1ccc(-c2nnc(C3CC3)o2)s1 ZINC000064920215 569121066 /nfs/dbraw/zinc/12/10/66/569121066.db2.gz RPCPBTFSOMJUHZ-UHFFFAOYSA-N -1 3 405.457 2.883 50 0 HFAAHM CCc1nc(Cn2c3ccc(S(=O)(=O)[N-]c4ccccc4F)cc3oc2=O)no1 ZINC000064946880 569128492 /nfs/dbraw/zinc/12/84/92/569128492.db2.gz NOWJZZVOBJMIHR-UHFFFAOYSA-N -1 3 418.406 2.528 50 0 HFAAHM Cc1cn(C)c(CC(=O)NCC2CCN(Cc3ccccc3F)CC2)c1C(=O)[O-] ZINC000064980611 569140893 /nfs/dbraw/zinc/14/08/93/569140893.db2.gz WXLQHQKPGDVXNW-UHFFFAOYSA-N -1 3 401.482 2.742 50 0 HFAAHM Cc1cccc(S(=O)(=O)NCc2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)c1 ZINC000064991839 569148153 /nfs/dbraw/zinc/14/81/53/569148153.db2.gz XLBCXFDJWLORFZ-UHFFFAOYSA-N -1 3 424.454 2.856 50 0 HFAAHM Cc1ccc(S(=O)(=O)NCc2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)cc1 ZINC000064991804 569148186 /nfs/dbraw/zinc/14/81/86/569148186.db2.gz XKIRFKHFLCKJIL-UHFFFAOYSA-N -1 3 424.454 2.856 50 0 HFAAHM O=C(c1nnc(-c2csc(S(=O)(=O)[N-]Cc3cccs3)c2)o1)N1CCCC1 ZINC000065098849 569176915 /nfs/dbraw/zinc/17/69/15/569176915.db2.gz GEKQMFZCWQPZTH-UHFFFAOYSA-N -1 3 424.529 2.574 50 0 HFAAHM Cc1ccc(-n2cc(-c3noc(C(=O)[N-]c4ccc5c(c4)OCCO5)n3)nn2)cc1 ZINC000065236662 569202603 /nfs/dbraw/zinc/20/26/03/569202603.db2.gz RJKRIQSNMUPHKN-UHFFFAOYSA-N -1 3 404.386 2.649 50 0 HFAAHM O=c1nc(CN2CCN(c3ncccn3)CC2)[n-]c2sc(-c3ccccc3)cc21 ZINC000007285517 569231979 /nfs/dbraw/zinc/23/19/79/569231979.db2.gz ALZRTGNPOOENRR-UHFFFAOYSA-N -1 3 404.499 2.764 50 0 HFAAHM Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)[N-]O[C@H]3CCCCO3)CC2)c1C ZINC000170607521 569244615 /nfs/dbraw/zinc/24/46/15/569244615.db2.gz YRKZUTUGMRPTMT-IBGZPJMESA-N -1 3 424.563 2.895 50 0 HFAAHM O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1n[n-]nc1-c1ccccc1 ZINC000170607887 569244631 /nfs/dbraw/zinc/24/46/31/569244631.db2.gz PRPOUOQRJKSZGG-UHFFFAOYSA-N -1 3 411.487 2.899 50 0 HFAAHM Cc1nnc(NC(=O)CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[n-]2)s1 ZINC000002717993 569322438 /nfs/dbraw/zinc/32/24/38/569322438.db2.gz PFJJEMQFYJCGOY-UHFFFAOYSA-N -1 3 417.451 2.551 50 0 HFAAHM COc1ccc(C(=O)[N-]n2c(=O)c3ccccc3nc2-c2ccncc2)c(OC)c1 ZINC000027532149 569367217 /nfs/dbraw/zinc/36/72/17/569367217.db2.gz GDTNHFIJDQKKHW-UHFFFAOYSA-N -1 3 402.410 2.860 50 0 HFAAHM Cc1nc2ccc([O-])cc2c(=O)n1CC(=O)NCCc1nc(-c2ccccc2)cs1 ZINC000079479716 569431752 /nfs/dbraw/zinc/43/17/52/569431752.db2.gz HOHOFJAIHJBWQH-UHFFFAOYSA-N -1 3 420.494 2.893 50 0 HFAAHM COc1cccc(CN(C)C(=O)CN2CCC(C(=O)Nc3ccccc3[O-])CC2)c1 ZINC000012756609 571044727 /nfs/dbraw/zinc/04/47/27/571044727.db2.gz PMFMSKAXWPVVJI-UHFFFAOYSA-N -1 3 411.502 2.710 50 0 HFAAHM Cc1cc(N2N=C(c3ccc(Br)cc3)C[C@@]2([O-])C(F)(F)F)nc(N)n1 ZINC000008752594 571112427 /nfs/dbraw/zinc/11/24/27/571112427.db2.gz QVSRHBYXCVKMAQ-CQSZACIVSA-N -1 3 416.201 2.995 50 0 HFAAHM Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nc3cccc([C@@]4(C)NC(=O)[N-]C4=O)c3)c12 ZINC000040110995 571169149 /nfs/dbraw/zinc/16/91/49/571169149.db2.gz HYFXYSCRGKOLDU-JOCHJYFZSA-N -1 3 420.473 2.707 50 0 HFAAHM COCCC[N-]S(=O)(=O)[C@H]1CON(C)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000245280421 571222791 /nfs/dbraw/zinc/22/27/91/571222791.db2.gz PUMHCLSMSXWLLH-SFTDATJTSA-N -1 3 420.531 2.508 50 0 HFAAHM CN1c2cc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)ccc2OCC(C)(C)C1=O ZINC000009169947 571233605 /nfs/dbraw/zinc/23/36/05/571233605.db2.gz DYQZJRFDYWSOEL-UHFFFAOYSA-N -1 3 418.471 2.640 50 0 HFAAHM CC1(C)COc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2NC1=O ZINC000009173379 571234361 /nfs/dbraw/zinc/23/43/61/571234361.db2.gz JIPNRUPYACIKIS-UHFFFAOYSA-N -1 3 404.444 2.616 50 0 HFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)n(C2CCCCCC2)c1=O ZINC000009319819 571247887 /nfs/dbraw/zinc/24/78/87/571247887.db2.gz HQECRVLCHNZMNR-HXUWFJFHSA-N -1 3 424.501 2.863 50 0 biogenic HFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(C2CCCCCC2)c1[O-] ZINC000009319819 571247888 /nfs/dbraw/zinc/24/78/88/571247888.db2.gz HQECRVLCHNZMNR-HXUWFJFHSA-N -1 3 424.501 2.863 50 0 biogenic HFAAHM O=c1nc(CSc2nnnn2C[C@H]2CCCO2)[n-]c2scc(-c3ccco3)c21 ZINC000009365823 571251939 /nfs/dbraw/zinc/25/19/39/571251939.db2.gz KRFGVRJDZUBHBI-SNVBAGLBSA-N -1 3 416.488 2.702 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1cc(C)cc(C)c1N(CCC(C)C)C2=O ZINC000010335592 571300787 /nfs/dbraw/zinc/30/07/87/571300787.db2.gz YMKZBUGLSZVZTR-HXUWFJFHSA-N -1 3 402.520 2.851 50 0 HFAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(N3CCCCS3(=O)=O)cc2)cc1 ZINC000005135971 132302142 /nfs/dbraw/zinc/30/21/42/132302142.db2.gz ABHULIPNODHFSV-UHFFFAOYSA-N -1 3 410.517 2.816 50 0 HFAAHM CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)N3CCc4ccccc43)cc(C3CC3)nc21 ZINC000032059621 519483910 /nfs/dbraw/zinc/48/39/10/519483910.db2.gz FTKSHNTXOMBFLJ-UHFFFAOYSA-N -1 3 404.470 2.821 50 0 HFAAHM CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-]Cc3ccco3)cc21 ZINC000040450283 521155701 /nfs/dbraw/zinc/15/57/01/521155701.db2.gz FXRAGFFROJBQNT-UHFFFAOYSA-N -1 3 413.293 2.820 50 0 HFAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)N(Cc3ccco3)C3CC3)cc(C3CC3)nc21 ZINC000030248611 521613842 /nfs/dbraw/zinc/61/38/42/521613842.db2.gz DQCSAYILEUOFSP-UHFFFAOYSA-N -1 3 408.458 2.770 50 0 HFAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(CC(=O)N3CCC(O)CC3)cc2)c(C)c1 ZINC000044038526 524324624 /nfs/dbraw/zinc/32/46/24/524324624.db2.gz RGUDBQNWSBTFGE-UHFFFAOYSA-N -1 3 416.543 2.938 50 0 HFAAHM Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(-c4ccccc4[O-])nc3c12 ZINC000020591451 525683661 /nfs/dbraw/zinc/68/36/61/525683661.db2.gz UXUQRNOFUFBKDC-UHFFFAOYSA-N -1 3 406.490 2.791 50 0 HFAAHM O=C(Nc1ccc(C(=O)NCCNC(=O)c2ccc([O-])cc2)cc1)c1cccs1 ZINC000032937035 527161775 /nfs/dbraw/zinc/16/17/75/527161775.db2.gz YJXSAEVOHDFWAP-UHFFFAOYSA-N -1 3 409.467 2.866 50 0 HFAAHM Cc1nn(C)c(C)c1NC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000032906400 527648886 /nfs/dbraw/zinc/64/88/86/527648886.db2.gz UGITUALXBHNZGS-SECBINFHSA-N -1 3 405.307 2.649 50 0 HFAAHM CCOCCC[N-]S(=O)(=O)c1cc(Br)ccc1Br ZINC000011566213 559110335 /nfs/dbraw/zinc/11/03/35/559110335.db2.gz WGXYTCXFOBJCGY-UHFFFAOYSA-N -1 3 401.120 2.917 50 0 HFAAHM CCOC(=O)[C@@H]1[C@@H](c2cccc(Cl)c2Cl)NC(=O)[N-][C@]1(O)C(F)(F)F ZINC000000715264 557067542 /nfs/dbraw/zinc/06/75/42/557067542.db2.gz QHWQRSRLVPZOAH-IYYTYJHQSA-N -1 3 401.168 2.778 50 0 HFAAHM Cc1nc2sc([C@H](c3ccccc3Cl)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022627556 557113430 /nfs/dbraw/zinc/11/34/30/557113430.db2.gz IMNCECDOGKGFRD-AWEZNQCLSA-N -1 3 405.911 2.745 50 0 HFAAHM COc1cc(OC)cc([C@@H]2[C@@H](S(=O)(=O)[N-][C@@H](C)c3ccccc3)CON2C)c1 ZINC000034738723 557448973 /nfs/dbraw/zinc/44/89/73/557448973.db2.gz PJZARMGCMNKKRU-PNHOKKKMSA-N -1 3 406.504 2.671 50 0 HFAAHM COCCC[N-]S(=O)(=O)[C@@H]1CON(C)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000034738959 557449694 /nfs/dbraw/zinc/44/96/94/557449694.db2.gz SNPHLNZKUDOSEH-RTWAWAEBSA-N -1 3 420.531 2.508 50 0 HFAAHM CCSCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000004380877 557549247 /nfs/dbraw/zinc/54/92/47/557549247.db2.gz QJUVTDYOTKIKDA-CQSZACIVSA-N -1 3 400.884 2.978 50 0 HFAAHM CCOC(=O)N1CCN([C@@H]2CCCN(Cc3cc(Cl)c([O-])c(OC)c3)C2)CC1 ZINC000022919541 558263068 /nfs/dbraw/zinc/26/30/68/558263068.db2.gz MFGHAQDLWNTXHX-MRXNPFEDSA-N -1 3 411.930 2.793 50 0 HFAAHM CCOC(=O)c1cc(CSc2nc3c(nc[n-]c3=O)n2-c2ccc(C)cc2)on1 ZINC000012410854 558400555 /nfs/dbraw/zinc/40/05/55/558400555.db2.gz LFJKWZDYKUQLOR-UHFFFAOYSA-N -1 3 411.443 2.874 50 0 biogenic,in-vitro HFAAHM Cc1cccc(C)c1OCC(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000012797979 558470236 /nfs/dbraw/zinc/47/02/36/558470236.db2.gz TZRWEMJSWVJBTM-UHFFFAOYSA-N -1 3 408.545 2.713 50 0 HFAAHM CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000013165135 558525289 /nfs/dbraw/zinc/52/52/89/558525289.db2.gz SBNMYUXFZWWDCF-UHFFFAOYSA-N -1 3 422.890 2.782 50 0 HFAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 ZINC000010893378 558542783 /nfs/dbraw/zinc/54/27/83/558542783.db2.gz MNUXBBWAUOPAPP-INIZCTEOSA-N -1 3 401.488 2.549 50 0 HFAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1 ZINC000010893379 558542878 /nfs/dbraw/zinc/54/28/78/558542878.db2.gz MNUXBBWAUOPAPP-MRXNPFEDSA-N -1 3 401.488 2.549 50 0 HFAAHM C[C@H](OC(=O)CCc1ccc2c(c1)OCO2)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000027024158 558669004 /nfs/dbraw/zinc/66/90/04/558669004.db2.gz SHAQHEUIAPXPNN-ZDUSSCGKSA-N -1 3 419.455 2.534 50 0 HFAAHM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)CN3CCOCC3)cc2)cc1 ZINC000014849650 558674769 /nfs/dbraw/zinc/67/47/69/558674769.db2.gz GWJGYXGJGGLVCJ-UHFFFAOYSA-N -1 3 417.531 2.882 50 0 HFAAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)NCCCn1cccn1 ZINC000030169289 558727532 /nfs/dbraw/zinc/72/75/32/558727532.db2.gz HEMRMHZDVWASFP-UHFFFAOYSA-N -1 3 416.478 2.952 50 0 HFAAHM C[C@@H](NC(=O)[C@H](C)[N-]S(=O)(=O)c1ccccc1F)c1nc(C2CCCCC2)no1 ZINC000072303757 558756500 /nfs/dbraw/zinc/75/65/00/558756500.db2.gz LRCSYRUVWWDQBN-QWHCGFSZSA-N -1 3 424.498 2.801 50 0 HFAAHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)NCc2ccncc2)cc1 ZINC000016489439 558794329 /nfs/dbraw/zinc/79/43/29/558794329.db2.gz ZQQLALWGRJSMCU-UHFFFAOYSA-N -1 3 411.483 2.886 50 0 HFAAHM CN1CCN2c3ccccc3C[C@@]3(C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)[C@@H]2C1 ZINC000017029101 558812376 /nfs/dbraw/zinc/81/23/76/558812376.db2.gz RZBBJXPUMQNBCQ-RDPSFJRHSA-N -1 3 418.497 2.511 50 0 HFAAHM C[N@@H+]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000033007181 558827984 /nfs/dbraw/zinc/82/79/84/558827984.db2.gz WQXSLGLCPBBHKJ-UHFFFAOYSA-N -1 3 423.922 2.981 50 0 HFAAHM C[N@H+]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000033007181 558827987 /nfs/dbraw/zinc/82/79/87/558827987.db2.gz WQXSLGLCPBBHKJ-UHFFFAOYSA-N -1 3 423.922 2.981 50 0 HFAAHM O=C([O-])[C@@H](CC(=O)Nc1cccc(O)c1)CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000072325733 558862464 /nfs/dbraw/zinc/86/24/64/558862464.db2.gz MDHPWEZBWJASOK-FKIZTMCRSA-N -1 3 423.513 2.753 50 0 biogenic HFAAHM O=C(c1ncccc1[O-])N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000072170476 558930449 /nfs/dbraw/zinc/93/04/49/558930449.db2.gz YRMRDAOFERASDO-SFHVURJKSA-N -1 3 400.910 2.867 50 0 HFAAHM CCCn1nc(C(=O)[O-])c2c1CC[C@@H](N1CCN(C3Cc4ccccc4C3)CC1)C2 ZINC000067655064 558990805 /nfs/dbraw/zinc/99/08/05/558990805.db2.gz GGLDBWXKAJHGCM-LJQANCHMSA-N -1 3 408.546 2.634 50 0 HFAAHM COc1ccc([C@@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)N2CCOCC2)cc1 ZINC000023108170 559010971 /nfs/dbraw/zinc/01/09/71/559010971.db2.gz PDFGLRIEEFAZSW-OAHLLOKOSA-N -1 3 416.952 2.762 50 0 HFAAHM CN(CC1(CO)CCC1)C(=O)c1cnc(Cc2c(Cl)cccc2Cl)[n-]c1=O ZINC000091504885 559071859 /nfs/dbraw/zinc/07/18/59/559071859.db2.gz AQQVZMYSOCGNDN-UHFFFAOYSA-N -1 3 410.301 2.902 50 0 HFAAHM Cn1cnc(S(=O)(=O)[N-][C@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)c1 ZINC000091896135 559074562 /nfs/dbraw/zinc/07/45/62/559074562.db2.gz BUXXUZLMNAUTJX-INIZCTEOSA-N -1 3 403.483 2.737 50 0 HFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCc1ccc(OC(F)F)cc1 ZINC000011509502 559079084 /nfs/dbraw/zinc/07/90/84/559079084.db2.gz ANQGRSVYNFCVGJ-OAHLLOKOSA-N -1 3 418.487 2.969 50 0 HFAAHM CCOc1ccc(NC(=O)c2ccc3n[n-]nc3c2)cc1S(=O)(=O)N(CC)CC ZINC000011547325 559089145 /nfs/dbraw/zinc/08/91/45/559089145.db2.gz PFNVKHLAADZBFM-UHFFFAOYSA-N -1 3 417.491 2.639 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c(C)c1 ZINC000011858122 559262631 /nfs/dbraw/zinc/26/26/31/559262631.db2.gz TYUZAPTXRLZZRR-UHFFFAOYSA-N -1 3 422.528 2.788 50 0 HFAAHM CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1 ZINC000011858210 559262970 /nfs/dbraw/zinc/26/29/70/559262970.db2.gz JKKIESQLZSZPSI-CQSZACIVSA-N -1 3 422.528 2.923 50 0 HFAAHM CCOc1cc(C(=O)[N-]c2nnc(C3=COCCO3)o2)cc(OCC)c1OCC ZINC000004264479 560603608 /nfs/dbraw/zinc/60/36/08/560603608.db2.gz PNXNIGYLRUGTTJ-UHFFFAOYSA-N -1 3 405.407 2.863 50 0 HFAAHM COc1ccc(OC)c(C2=NOC3=C([O-])N(c4cc(Cl)ccc4C)C(=O)[C@H]23)c1 ZINC000101270997 560790955 /nfs/dbraw/zinc/79/09/55/560790955.db2.gz UPANDBWXONDTDQ-AEFFLSMTSA-N -1 3 400.818 2.958 50 0 HFAAHM CN1OC[C@H](S(=O)(=O)[N-]CC2CC2)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000105050135 560860800 /nfs/dbraw/zinc/86/08/00/560860800.db2.gz ASDDITKLOKZRED-SFTDATJTSA-N -1 3 402.516 2.882 50 0 HFAAHM C[C@@H]1CCCC[C@H]1OCC[N-]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000046036782 568425289 /nfs/dbraw/zinc/42/52/89/568425289.db2.gz RFUBXHBJSKKADT-BXUZGUMPSA-N -1 3 402.900 2.545 50 0 HFAAHM O=C(N[C@]1(C(F)(F)F)[N-]C(=O)N(Cc2ccccc2Cl)C1=O)c1cccnc1 ZINC000012322666 568471035 /nfs/dbraw/zinc/47/10/35/568471035.db2.gz MHUGTEJGMDYNTB-INIZCTEOSA-N -1 3 412.755 2.680 50 0 HFAAHM COCCCOCCN(C)C(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000095459648 568619827 /nfs/dbraw/zinc/61/98/27/568619827.db2.gz RVQAIVMTAGKARY-UHFFFAOYSA-N -1 3 424.494 2.752 50 0 HFAAHM COc1ccccc1-c1n[n-]c(NC(=O)[C@@H](CC(C)C)N2Cc3ccccc3C2=O)n1 ZINC000095478334 568631772 /nfs/dbraw/zinc/63/17/72/568631772.db2.gz LDDPFAANHZNFIV-GOSISDBHSA-N -1 3 419.485 2.911 50 0 HFAAHM COc1cc([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OC(=O)c1ccccc1 ZINC000020895745 568648752 /nfs/dbraw/zinc/64/87/52/568648752.db2.gz RWWRKUCCPOIUQE-SFHVURJKSA-N -1 3 413.455 2.915 50 0 HFAAHM COc1ccccc1OCCN1C[C@@H](C(=O)Nc2cc(Cl)ccc2[O-])CC1=O ZINC000096231369 568707382 /nfs/dbraw/zinc/70/73/82/568707382.db2.gz ASSPPMQSXYBXJZ-ZDUSSCGKSA-N -1 3 404.850 2.920 50 0 HFAAHM Cc1cc2nc(CSc3nc(-c4ccccc4C)nc4cc(=O)[n-]n43)cc(=O)n2o1 ZINC000021537170 568712504 /nfs/dbraw/zinc/71/25/04/568712504.db2.gz BOQUXHOSPXGJAT-UHFFFAOYSA-N -1 3 420.454 2.595 50 0 HFAAHM O=S(=O)([N-][C@H]1CCCN(c2cc(-c3ccncc3)[nH]n2)C1)c1cc(F)cc(F)c1 ZINC000096309493 568723834 /nfs/dbraw/zinc/72/38/34/568723834.db2.gz HVQUJXPBTIVWRX-INIZCTEOSA-N -1 3 419.457 2.697 50 0 HFAAHM Cn1ccnc1[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccc(F)cc1 ZINC000019079093 568751984 /nfs/dbraw/zinc/75/19/84/568751984.db2.gz IPIOFJNFBCSIKF-HNNXBMFYSA-N -1 3 403.464 2.632 50 0 HFAAHM CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)c2c(=O)[n-]c(=O)[nH]c2N1 ZINC000005867053 568826988 /nfs/dbraw/zinc/82/69/88/568826988.db2.gz RITXCWTVWNMNFE-QGZVFWFLSA-N -1 3 407.401 2.777 50 0 HFAAHM COC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)N[C@H](C)c1ccc2ccccc2c1 ZINC000031618009 568836976 /nfs/dbraw/zinc/83/69/76/568836976.db2.gz NKBLLOOWRVLDPI-GFCCVEGCSA-N -1 3 411.483 2.988 50 0 HFAAHM COC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)N[C@H](C)c1cc2ccccc2o1 ZINC000031617926 568837002 /nfs/dbraw/zinc/83/70/02/568837002.db2.gz DFZHHLVEFSCAJM-SNVBAGLBSA-N -1 3 401.444 2.581 50 0 HFAAHM O=C1COc2cc(S(=O)(=O)[N-]c3ccc(F)cc3F)c(Br)cc2N1 ZINC000031665828 568837376 /nfs/dbraw/zinc/83/73/76/568837376.db2.gz BJMKYPFIPSLMIW-UHFFFAOYSA-N -1 3 419.203 2.859 50 0 HFAAHM CS(=O)(=O)[N-]c1cccc(C(=O)OCC(=O)N(Cc2ccccc2F)C2CC2)c1 ZINC000012520883 568841524 /nfs/dbraw/zinc/84/15/24/568841524.db2.gz JNOGGTHSWBOVBN-UHFFFAOYSA-N -1 3 420.462 2.545 50 0 HFAAHM COc1cc(OC)c(C(=O)OCc2nc(=O)c3c(C)c(C)sc3[n-]2)cc1OC ZINC000003352116 568886032 /nfs/dbraw/zinc/88/60/32/568886032.db2.gz ZRXIISHMSHPJHD-UHFFFAOYSA-N -1 3 404.444 2.984 50 0 HFAAHM C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)CCN1 ZINC000009133461 568939455 /nfs/dbraw/zinc/93/94/55/568939455.db2.gz QKDHBVNJCZBTMR-LLVKDONJSA-N -1 3 417.387 2.904 50 0 in-man HFAAHM COc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1 ZINC000007986596 568964807 /nfs/dbraw/zinc/96/48/07/568964807.db2.gz HJJKDLIBRIGVBH-MPGHIAIKSA-N -1 3 410.417 2.964 50 0 HFAAHM COc1cc(OC)c(NC(=O)C=C2[N-]S(=O)(=O)c3ccccc3N2)cc1Cl ZINC000015826691 569011621 /nfs/dbraw/zinc/01/16/21/569011621.db2.gz VAJVIRCPHUIMSO-UHFFFAOYSA-N -1 3 409.851 2.708 50 0 HFAAHM COC(=O)c1ccc(S(=O)(=O)NN=c2[n-]cc(C(F)(F)F)cc2Cl)cc1 ZINC000012946736 569029162 /nfs/dbraw/zinc/02/91/62/569029162.db2.gz QCNHXYVZCMIVHR-UHFFFAOYSA-N -1 3 409.773 2.846 50 0 HFAAHM O=S(=O)([N-]Cc1ccc2c(c1)OCO2)c1cc(-c2noc(C3CC3)n2)cs1 ZINC000035557044 569044687 /nfs/dbraw/zinc/04/46/87/569044687.db2.gz WOMRRFNSQNYYBW-UHFFFAOYSA-N -1 3 405.457 2.883 50 0 HFAAHM CCc1ccccc1NC(=O)CN1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000013016795 569050926 /nfs/dbraw/zinc/05/09/26/569050926.db2.gz GYOUQKHYUIIWIM-UHFFFAOYSA-N -1 3 407.561 2.692 50 0 HFAAHM COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)c(OC)c1 ZINC000245247557 569055391 /nfs/dbraw/zinc/05/53/91/569055391.db2.gz VUYOVEOINDEXSW-JTDSTZFVSA-N -1 3 424.375 2.808 50 0 HFAAHM COc1ccc([N-]S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1S(N)(=O)=O ZINC000006623274 569075053 /nfs/dbraw/zinc/07/50/53/569075053.db2.gz MXJBWNRFMSAWQA-UHFFFAOYSA-N -1 3 412.533 2.686 50 0 HFAAHM C[C@H](Sc1nnc2[nH]c3ccccc3n21)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000006981151 569195665 /nfs/dbraw/zinc/19/56/65/569195665.db2.gz UUWXHVCXXFIVDE-NSHDSACASA-N -1 3 415.500 2.946 50 0 HFAAHM Cc1cc(C(F)(F)F)nn1C[C@H](C)C[N-]S(=O)(=O)c1cn(C(F)F)nc1C ZINC000036615008 569206859 /nfs/dbraw/zinc/20/68/59/569206859.db2.gz GLZGKESCYFELCG-MRVPVSSYSA-N -1 3 415.388 2.725 50 0 HFAAHM COc1ccc(C(=O)Nc2ccc([C@@]3(C)NC(=O)[N-]C3=O)cc2)cc1Br ZINC000036829569 569229590 /nfs/dbraw/zinc/22/95/90/569229590.db2.gz ANYVOYBOYHCRPO-GOSISDBHSA-N -1 3 418.247 2.765 50 0 HFAAHM COc1ccccc1-n1ncc2c1nc(SCC(=O)NCc1ccccc1)[n-]c2=O ZINC000016974242 569269743 /nfs/dbraw/zinc/26/97/43/569269743.db2.gz BTJSDSCDPGXRAR-UHFFFAOYSA-N -1 3 421.482 2.938 50 0 HFAAHM Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCc2ccc(F)cc2)c1 ZINC000017135598 569275315 /nfs/dbraw/zinc/27/53/15/569275315.db2.gz ZWRZNYRWPYMUGF-UHFFFAOYSA-N -1 3 423.473 2.975 50 0 HFAAHM COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1oc2ccccc2c(=O)c1[O-] ZINC000253396951 569365302 /nfs/dbraw/zinc/36/53/02/569365302.db2.gz BIHDBHLTHCBYIS-CYBMUJFWSA-N -1 3 400.383 2.916 50 0 biogenic HFAAHM Cc1c([O-])ccc2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc12 ZINC000019296346 569414602 /nfs/dbraw/zinc/41/46/02/569414602.db2.gz HKCKVTDFGSVSOU-UHFFFAOYSA-N -1 3 408.454 2.854 50 0 biogenic HFAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N1CCc2sccc2[C@@H]1c1cccs1 ZINC000008733812 571109437 /nfs/dbraw/zinc/10/94/37/571109437.db2.gz IVXZNWPKSPDOQN-LJQANCHMSA-N -1 3 423.519 2.987 50 0 HFAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)NCc3ccc(OC)cc3)cc(C(C)C)nc21 ZINC000040063237 571147908 /nfs/dbraw/zinc/14/79/08/571147908.db2.gz OOIBSSUWMIKFIG-UHFFFAOYSA-N -1 3 410.474 2.557 50 0 HFAAHM CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1 ZINC000040111157 571169468 /nfs/dbraw/zinc/16/94/68/571169468.db2.gz VRFGUQKYKOCNIL-AUSIDOKSSA-N -1 3 418.453 2.644 50 0 HFAAHM COc1ccc(CCS(=O)(=O)[N-]C[C@@](O)(c2ccoc2)c2cccs2)cc1 ZINC000245026607 571212156 /nfs/dbraw/zinc/21/21/56/571212156.db2.gz NCUPKCSNFIFLBZ-LJQANCHMSA-N -1 3 407.513 2.748 50 0 HFAAHM O=c1[nH]c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c(=O)n1-c1cccc(Cl)c1 ZINC000009348055 571250314 /nfs/dbraw/zinc/25/03/14/571250314.db2.gz RMAQUNDUMIIBMU-GOSISDBHSA-N -1 3 408.845 2.601 50 0 biogenic HFAAHM O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c([O-])c1[C@H]1NCCc2c3ccccc3[nH]c21 ZINC000009348055 571250316 /nfs/dbraw/zinc/25/03/16/571250316.db2.gz RMAQUNDUMIIBMU-GOSISDBHSA-N -1 3 408.845 2.601 50 0 biogenic HFAAHM Cc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)cc2)c1 ZINC000009667880 571278302 /nfs/dbraw/zinc/27/83/02/571278302.db2.gz OYMQDBWRZCPDJM-UHFFFAOYSA-N -1 3 411.483 2.886 50 0 HFAAHM O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1nc[n-]n1 ZINC000004834456 132289991 /nfs/dbraw/zinc/28/99/91/132289991.db2.gz USJZXWCWBGERFM-UHFFFAOYSA-N -1 3 416.894 2.734 50 0 HFAAHM Cc1nnc(SCc2cc(=O)[n-]c(N3CCN(c4ccccc4F)CC3)n2)s1 ZINC000009087853 132335554 /nfs/dbraw/zinc/33/55/54/132335554.db2.gz HMIQJZHYMZTKFK-UHFFFAOYSA-N -1 3 418.523 2.688 50 0 HFAAHM CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)Nc3ccc4c(c3)OCO4)cc(C(C)C)nc21 ZINC000032031699 519483604 /nfs/dbraw/zinc/48/36/04/519483604.db2.gz JCONOYZCHADUDZ-UHFFFAOYSA-N -1 3 424.457 2.845 50 0 HFAAHM C[C@@H]1CN(C(=O)C2CCN(Cn3nc(-c4ccccc4)[n-]c3=S)CC2)C[C@H](C)O1 ZINC000032926845 524760892 /nfs/dbraw/zinc/76/08/92/524760892.db2.gz ZGHFKNPPGHANJO-IYBDPMFKSA-N -1 3 415.563 2.913 50 0 HFAAHM C[C@@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032668327 525885928 /nfs/dbraw/zinc/88/59/28/525885928.db2.gz OROQSXXZOPMQHG-SLHHOWHOSA-N -1 3 407.488 2.568 50 0 HFAAHM O=C(CC[N-]S(=O)(=O)c1cccs1)N1CCC[C@H](c2nc3ccccc3o2)C1 ZINC000030713274 526513690 /nfs/dbraw/zinc/51/36/90/526513690.db2.gz SRENHTFFBLZIFI-AWEZNQCLSA-N -1 3 419.528 2.964 50 0 HFAAHM O=C(CCc1nnc(-c2cccc(C(F)(F)F)c2)[n-]c1=O)NCCN1CCCCC1 ZINC000040426175 526661626 /nfs/dbraw/zinc/66/16/26/526661626.db2.gz FENMGEQSEYUQEH-UHFFFAOYSA-N -1 3 423.439 2.798 50 0 HFAAHM CN1OC[C@@H](S(=O)(=O)[N-]CC2CC2)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000034738971 557449654 /nfs/dbraw/zinc/44/96/54/557449654.db2.gz ASDDITKLOKZRED-RTWAWAEBSA-N -1 3 402.516 2.882 50 0 HFAAHM COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)cc1 ZINC000004144347 557519773 /nfs/dbraw/zinc/51/97/73/557519773.db2.gz JLYNOMVNFPMSSJ-MPGHIAIKSA-N -1 3 412.339 2.938 50 0 HFAAHM O=S(=O)([N-]CCCCCCNS(=O)(=O)c1cccs1)c1cccs1 ZINC000005041320 557628418 /nfs/dbraw/zinc/62/84/18/557628418.db2.gz RDUSFNFTWMXPBE-UHFFFAOYSA-N -1 3 408.592 2.627 50 0 HFAAHM COc1ccc(C(C)=O)cc1COC(=O)c1sccc1S(=O)(=O)[N-]C1CC1 ZINC000010563112 557681926 /nfs/dbraw/zinc/68/19/26/557681926.db2.gz YRJZFVZTVCVNME-UHFFFAOYSA-N -1 3 409.485 2.757 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1ccccc1N(Cc1ccccc1F)C2=O ZINC000009485867 557844307 /nfs/dbraw/zinc/84/43/07/557844307.db2.gz USSMTCYWLJRWAQ-HXUWFJFHSA-N -1 3 412.446 2.528 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1ccccc1N(Cc1ccccc1F)C2=O ZINC000009485868 557844350 /nfs/dbraw/zinc/84/43/50/557844350.db2.gz USSMTCYWLJRWAQ-FQEVSTJZSA-N -1 3 412.446 2.528 50 0 HFAAHM CCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2Cl)NC(=O)[N-][C@@]1(O)C(F)(F)F ZINC000011859193 558289615 /nfs/dbraw/zinc/28/96/15/558289615.db2.gz QHWQRSRLVPZOAH-FWDPORAESA-N -1 3 401.168 2.778 50 0 HFAAHM CN(C)C(=O)CN1CCN([C@@H](C(=O)[O-])c2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000020735975 558407964 /nfs/dbraw/zinc/40/79/64/558407964.db2.gz PKPPCZGREOUHRG-HSZRJFAPSA-N -1 3 420.513 2.666 50 0 HFAAHM COC(=O)[C@H](CC(C)C)NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000024723609 558608849 /nfs/dbraw/zinc/60/88/49/558608849.db2.gz NCPLFUARVZVHCZ-SFHVURJKSA-N -1 3 422.478 2.944 50 0 HFAAHM COc1ccccc1CNC(=O)[C@H](C)[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000025424898 558640640 /nfs/dbraw/zinc/64/06/40/558640640.db2.gz GRBWTMNRIKXNAX-LBPRGKRZSA-N -1 3 416.421 2.697 50 0 HFAAHM CCN(CC)S(=O)(=O)c1ccc(NCCOC)c(C(=O)Nc2ccccc2[O-])c1 ZINC000028689792 558703697 /nfs/dbraw/zinc/70/36/97/558703697.db2.gz HUFMMZUEGYBRQA-UHFFFAOYSA-N -1 3 421.519 2.733 50 0 HFAAHM CCc1nnc(COC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C(C)(C)C)c2)o1 ZINC000029875189 558723091 /nfs/dbraw/zinc/72/30/91/558723091.db2.gz PMYMMTXUKHRRPJ-UHFFFAOYSA-N -1 3 401.872 2.719 50 0 HFAAHM CCS(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccc(OC)cc3OC)o2)cc1 ZINC000004585908 558781350 /nfs/dbraw/zinc/78/13/50/558781350.db2.gz QFYOEGODIMWHKV-UHFFFAOYSA-N -1 3 417.443 2.800 50 0 HFAAHM CCCCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)N(CC)CC)cc2c1[O-] ZINC000004669942 558880649 /nfs/dbraw/zinc/88/06/49/558880649.db2.gz BJXXBISJDGHEEF-UHFFFAOYSA-N -1 3 407.536 2.821 50 0 HFAAHM CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NC(C)C)c([O-])c2c1 ZINC000004687621 558898164 /nfs/dbraw/zinc/89/81/64/558898164.db2.gz IYOFMSPRGNDKLM-UHFFFAOYSA-N -1 3 413.499 2.882 50 0 HFAAHM Cc1cc(N2CCC([C@@]3(c4cccnc4)NC(=O)[N-]C3=O)CC2)nc2ccccc12 ZINC000067803336 558993158 /nfs/dbraw/zinc/99/31/58/558993158.db2.gz ACXSUOPXOHAFQF-QHCPKHFHSA-N -1 3 401.470 2.890 50 0 HFAAHM Cc1c2cc(Cl)cc(CNC(=O)CN3CC(=O)[N-]C3=O)c2[nH]c1-c1ccccc1 ZINC000077436923 559004961 /nfs/dbraw/zinc/00/49/61/559004961.db2.gz WTVYKDNRZACLEZ-UHFFFAOYSA-N -1 3 410.861 2.965 50 0 HFAAHM COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2n[nH]c(=O)[n-]2)CC1 ZINC000095520303 559085157 /nfs/dbraw/zinc/08/51/57/559085157.db2.gz UHDULYNKJBFRHM-UHFFFAOYSA-N -1 3 401.511 2.529 50 0 HFAAHM O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ncccc1[O-] ZINC000084358871 559146992 /nfs/dbraw/zinc/14/69/92/559146992.db2.gz OCOZNLBRUZHJOQ-UHFFFAOYSA-N -1 3 404.220 2.565 50 0 HFAAHM CC(C)(C)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc1 ZINC000011858270 559263002 /nfs/dbraw/zinc/26/30/02/559263002.db2.gz YXWQQOWQJGGWDY-UHFFFAOYSA-N -1 3 422.528 2.851 50 0 HFAAHM CCc1cccc(CC)c1[N-]S(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011906354 559266588 /nfs/dbraw/zinc/26/65/88/559266588.db2.gz JIKSYLHJYOCGRV-UHFFFAOYSA-N -1 3 422.528 2.679 50 0 HFAAHM Cc1cccc(C)c1[N-]S(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C ZINC000011906444 559266757 /nfs/dbraw/zinc/26/67/57/559266757.db2.gz HDUCVGHGKYDDPF-UHFFFAOYSA-N -1 3 422.528 2.788 50 0 HFAAHM CC[C@@H](Sc1nc2c(nc[n-]c2=O)n1C)C(=O)Nc1ccc(OC)c(Cl)c1 ZINC000019625809 560094228 /nfs/dbraw/zinc/09/42/28/560094228.db2.gz FEHHMSNGWJVOJR-GFCCVEGCSA-N -1 3 407.883 2.828 50 0 biogenic,in-vitro HFAAHM O=C1N[C@H](c2ccc3c(c2)OCO3)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000170593793 560767669 /nfs/dbraw/zinc/76/76/69/560767669.db2.gz QVGNNPYQHRKFLA-DAYGRLMNSA-N -1 3 408.332 2.519 50 0 HFAAHM CCCn1c(=O)c(C(=O)Nc2nc(CC(=O)OCC)cs2)c([O-])c2c1CCCC2 ZINC000018152537 560780076 /nfs/dbraw/zinc/78/00/76/560780076.db2.gz LLGALXWOOJUQKZ-UHFFFAOYSA-N -1 3 419.503 2.657 50 0 HFAAHM CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(C(F)(F)F)cc1)CC(=O)N2 ZINC000046073918 568426572 /nfs/dbraw/zinc/42/65/72/568426572.db2.gz RHPKIGFYCVMBJW-JTQLQIEISA-N -1 3 412.393 2.965 50 0 HFAAHM CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(Br)c1)CC(=O)N2 ZINC000046073888 568426647 /nfs/dbraw/zinc/42/66/47/568426647.db2.gz BGGAPBSCDHYOES-SNVBAGLBSA-N -1 3 423.292 2.709 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCCN(C)C3CC3)cc2)cc1C ZINC000048262720 568433729 /nfs/dbraw/zinc/43/37/29/568433729.db2.gz AFDBYHUCKBGMEE-UHFFFAOYSA-N -1 3 401.532 2.928 50 0 HFAAHM CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccccc1)c2=O ZINC000020102477 568587837 /nfs/dbraw/zinc/58/78/37/568587837.db2.gz FRDJGZHISRXNNQ-GOSISDBHSA-N -1 3 422.554 2.948 50 0 HFAAHM COc1cc([C@@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCOCC2)cc(OC)c1OC ZINC000095472990 568628359 /nfs/dbraw/zinc/62/83/59/568628359.db2.gz LBILTPFDIIZUPT-ZDUSSCGKSA-N -1 3 403.435 2.677 50 0 HFAAHM COc1ccccc1-c1n[n-]c(NC(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)n1 ZINC000095473133 568628651 /nfs/dbraw/zinc/62/86/51/568628651.db2.gz NCLFUXWILHUWPV-SFHVURJKSA-N -1 3 405.458 2.521 50 0 HFAAHM COCc1cc(=O)c([O-])c([C@@H](CC(=O)OC)c2ccc(OC(F)F)c(OC)c2)o1 ZINC000095473766 568628915 /nfs/dbraw/zinc/62/89/15/568628915.db2.gz QCLRDWUQKOWNLF-LBPRGKRZSA-N -1 3 414.357 2.797 50 0 HFAAHM COc1cc(OC)c([C@@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCOCC2)cc1OC ZINC000095480272 568633202 /nfs/dbraw/zinc/63/32/02/568633202.db2.gz RZSHBYMTRCTGMI-ZDUSSCGKSA-N -1 3 403.435 2.677 50 0 HFAAHM Cc1cccc(-n2c(=O)[nH]c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c2=O)c1C ZINC000020610744 568637129 /nfs/dbraw/zinc/63/71/29/568637129.db2.gz LRUHIBUMFNTJHA-HXUWFJFHSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM Cc1cccc(-n2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)c1C ZINC000020610744 568637131 /nfs/dbraw/zinc/63/71/31/568637131.db2.gz LRUHIBUMFNTJHA-HXUWFJFHSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM Cc1cc(C)c(-n2c(=O)[nH]c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c2=O)c(C)c1 ZINC000020610878 568637219 /nfs/dbraw/zinc/63/72/19/568637219.db2.gz CPZLZYNFXAWUIN-HXUWFJFHSA-N -1 3 416.481 2.873 50 0 biogenic HFAAHM Cc1cc(C)c(-n2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)c(C)c1 ZINC000020610878 568637220 /nfs/dbraw/zinc/63/72/20/568637220.db2.gz CPZLZYNFXAWUIN-HXUWFJFHSA-N -1 3 416.481 2.873 50 0 biogenic HFAAHM CCOc1cc([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OC(=O)c1ccco1 ZINC000020895807 568648882 /nfs/dbraw/zinc/64/88/82/568648882.db2.gz IMQPUDZXXCMYNE-KRWDZBQOSA-N -1 3 417.443 2.899 50 0 HFAAHM COc1ccc(C(=O)Oc2cccc([C@@H]3SC([N-]C(C)=O)=NN3C(C)=O)c2)cc1 ZINC000020896574 568649110 /nfs/dbraw/zinc/64/91/10/568649110.db2.gz IFCHPAWXZKILML-SFHVURJKSA-N -1 3 413.455 2.915 50 0 HFAAHM O=C([C@@H]1COc2cc(S(=O)(=O)[N-]c3ccccc3F)ccc2O1)N1CCCCC1 ZINC000020989681 568655446 /nfs/dbraw/zinc/65/54/46/568655446.db2.gz BRINFXJMYCIQBZ-IBGZPJMESA-N -1 3 420.462 2.779 50 0 HFAAHM CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccno3)o2)cc1 ZINC000021001074 568657467 /nfs/dbraw/zinc/65/74/67/568657467.db2.gz JITMUWQAQUMYQN-UHFFFAOYSA-N -1 3 419.463 2.788 50 0 HFAAHM COC(=O)c1ccc(CSc2nnc([N-]C(=O)c3cn(C)nc3OC)s2)cc1 ZINC000021011436 568657591 /nfs/dbraw/zinc/65/75/91/568657591.db2.gz DPNFQHSKXIZMMS-UHFFFAOYSA-N -1 3 419.488 2.611 50 0 HFAAHM CCN1CCN([C@@H](c2sc3nc(C)nn3c2[O-])c2ccc(OC)c(OC)c2)CC1 ZINC000022458869 568768209 /nfs/dbraw/zinc/76/82/09/568768209.db2.gz RMNINQSNYCMFKZ-QGZVFWFLSA-N -1 3 417.535 2.549 50 0 HFAAHM CCN1CCN(c2nc3c(c(=O)[n-]2)[C@@H](c2c(F)cccc2Cl)CC(=O)N3)CC1 ZINC000670416200 568768233 /nfs/dbraw/zinc/76/82/33/568768233.db2.gz YKPVWQTWYQEXAR-LLVKDONJSA-N -1 3 405.861 2.591 50 0 HFAAHM C[C@@H](Sc1nnnn1C1CCCCC1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000012557175 568856164 /nfs/dbraw/zinc/85/61/64/568856164.db2.gz QNWOTEPGXFBICM-GFCCVEGCSA-N -1 3 409.537 2.913 50 0 HFAAHM Cc1cc(=NC(=O)c2sc(C)nc2-c2ccccc2)n([C@@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159134 568863132 /nfs/dbraw/zinc/86/31/32/568863132.db2.gz BUTAIJQWYAOEMG-OAHLLOKOSA-N -1 3 416.528 2.657 50 0 HFAAHM Cc1cnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C[C@H]3CCCO3)c2)s1 ZINC000012740468 568928796 /nfs/dbraw/zinc/92/87/96/568928796.db2.gz BHWDKMAGMXPJEB-GFCCVEGCSA-N -1 3 415.924 2.815 50 0 HFAAHM Cc1ccccc1CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1 ZINC000004061337 568937192 /nfs/dbraw/zinc/93/71/92/568937192.db2.gz YVIBMCPHYZBQRI-UHFFFAOYSA-N -1 3 405.483 2.835 50 0 HFAAHM O=C(NCc1ccncc1)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2cccnc2)c1 ZINC000008132408 568975856 /nfs/dbraw/zinc/97/58/56/568975856.db2.gz SKTGKZUUVPRQFI-UHFFFAOYSA-N -1 3 416.890 2.539 50 0 HFAAHM CC(C)[C@H](NC(=O)CC[N-]S(=O)(=O)c1cccs1)c1nc2ccccc2[nH]1 ZINC000008215833 568982878 /nfs/dbraw/zinc/98/28/78/568982878.db2.gz XEJRXIHWIJDANE-KRWDZBQOSA-N -1 3 406.533 2.806 50 0 HFAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCOc1ccc(-c2ccc(C)cc2)nn1 ZINC000015884235 569019605 /nfs/dbraw/zinc/01/96/05/569019605.db2.gz SNQRMRVXJUHNKR-UHFFFAOYSA-N -1 3 417.462 2.957 50 0 HFAAHM O=C(CCC[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccccn1 ZINC000006191396 569031168 /nfs/dbraw/zinc/03/11/68/569031168.db2.gz JQYYKNVTKBUATR-UHFFFAOYSA-N -1 3 416.330 2.806 50 0 HFAAHM Cn1nc(C[N-]S(=O)(=O)c2ccc(Br)s2)cc1-c1ccncc1 ZINC000090607111 569041826 /nfs/dbraw/zinc/04/18/26/569041826.db2.gz HVSXURHPRFYZBL-UHFFFAOYSA-N -1 3 413.322 2.785 50 0 HFAAHM CCOC(=O)c1[n-]c(COC(=O)COc2ccccc2OC)c(C(=O)OCC)c1C ZINC000006439324 569050804 /nfs/dbraw/zinc/05/08/04/569050804.db2.gz UHSLWDXSWNROSY-UHFFFAOYSA-N -1 3 419.430 2.807 50 0 HFAAHM CN(C)CCn1cc(C(=O)c2ccccc2[O-])cc1-c1nc2ccccc2c(=O)[nH]1 ZINC000006590679 569068628 /nfs/dbraw/zinc/06/86/28/569068628.db2.gz PUXSPCGYUUTVBX-UHFFFAOYSA-N -1 3 402.454 2.890 50 0 HFAAHM COC(=O)c1c([N-]C(=O)C(=O)NCCc2ccccc2)sc2c1CC(C)(C)OC2 ZINC000006662267 569085461 /nfs/dbraw/zinc/08/54/61/569085461.db2.gz NVRKUKGPVCYSMB-UHFFFAOYSA-N -1 3 416.499 2.683 50 0 HFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N[C@H](C)c1ccccc1 ZINC000006772527 569117761 /nfs/dbraw/zinc/11/77/61/569117761.db2.gz JZOKEGSNZSULIX-CXAGYDPISA-N -1 3 418.544 2.872 50 0 HFAAHM CCc1ccc(S(=O)(=O)NCc2nnc(C(=O)[N-]c3ccccc3F)s2)cc1 ZINC000064991777 569149170 /nfs/dbraw/zinc/14/91/70/569149170.db2.gz AYQYORLPJRCRHV-UHFFFAOYSA-N -1 3 420.491 2.970 50 0 HFAAHM CCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2c1[O-] ZINC000006920271 569181767 /nfs/dbraw/zinc/18/17/67/569181767.db2.gz OJDSOASLISCJAK-GJZGRUSLSA-N -1 3 419.547 2.725 50 0 HFAAHM COCCOC(=O)c1sc2[n-]c(CN(C)Cc3ccccc3F)nc(=O)c2c1C ZINC000007004399 569198394 /nfs/dbraw/zinc/19/83/94/569198394.db2.gz FYYBYGRMUSMABU-UHFFFAOYSA-N -1 3 419.478 2.867 50 0 HFAAHM C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)NCc1cccs1 ZINC000007095184 569219541 /nfs/dbraw/zinc/21/95/41/569219541.db2.gz SLRIUEGHQFUJPS-GFCCVEGCSA-N -1 3 411.512 2.967 50 0 HFAAHM C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)NCc1cccs1 ZINC000007095178 569219628 /nfs/dbraw/zinc/21/96/28/569219628.db2.gz SLRIUEGHQFUJPS-LBPRGKRZSA-N -1 3 411.512 2.967 50 0 HFAAHM C[C@H]1CCCCN1CCNC(=O)Nc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000170609613 569245122 /nfs/dbraw/zinc/24/51/22/569245122.db2.gz RMPHLIVZZCECSY-LBPRGKRZSA-N -1 3 408.446 2.944 50 0 HFAAHM Cc1cc(C)n2nc(C(=O)[N-]c3nc(-c4ccc5c(c4)OCCO5)cs3)nc2n1 ZINC000014583358 569260558 /nfs/dbraw/zinc/26/05/58/569260558.db2.gz JUSCVAMUMVSFIW-UHFFFAOYSA-N -1 3 408.443 2.888 50 0 HFAAHM Cc1csc(C2([N-]S(=O)(=O)c3cccc(S(C)(=O)=O)c3)CCCC2)n1 ZINC000079035825 569425036 /nfs/dbraw/zinc/42/50/36/569425036.db2.gz XXTGBVCIVAXMRR-UHFFFAOYSA-N -1 3 400.547 2.603 50 0 HFAAHM CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc([C@]2(C)NC(=O)[N-]C2=O)c1 ZINC000040111161 571169428 /nfs/dbraw/zinc/16/94/28/571169428.db2.gz VRFGUQKYKOCNIL-XXBNENTESA-N -1 3 418.453 2.644 50 0 HFAAHM CCOc1ncccc1CNC(=O)Nc1ccc([N-]S(=O)(=O)CC)c(OC)c1 ZINC000040158655 571205121 /nfs/dbraw/zinc/20/51/21/571205121.db2.gz QUEAJACWKDYFLR-UHFFFAOYSA-N -1 3 408.480 2.572 50 0 HFAAHM CC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@@H]1c1ccc2nccnc2c1 ZINC000009378556 571253415 /nfs/dbraw/zinc/25/34/15/571253415.db2.gz SJSOGMWTZCCSSH-HXUWFJFHSA-N -1 3 409.471 2.699 50 0 HFAAHM CC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@H]1c1ccc2nccnc2c1 ZINC000009378555 571253466 /nfs/dbraw/zinc/25/34/66/571253466.db2.gz SJSOGMWTZCCSSH-FQEVSTJZSA-N -1 3 409.471 2.699 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cccc(C)c1N(CCc1ccccc1)C2=O ZINC000009872107 571289125 /nfs/dbraw/zinc/28/91/25/571289125.db2.gz ZYIROXFFZLQORN-QFIPXVFZSA-N -1 3 422.510 2.740 50 0 HFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1ccc2c(c1)OCO2 ZINC000032722707 519799517 /nfs/dbraw/zinc/79/95/17/519799517.db2.gz RVNTWBVBPRCQCE-LJQANCHMSA-N -1 3 422.478 2.516 50 0 HFAAHM CCN(C(=O)CN1CCC([N-]S(=O)(=O)c2cccs2)CC1)c1ccccc1 ZINC000032865329 519911375 /nfs/dbraw/zinc/91/13/75/519911375.db2.gz SRHNTZZODKVYFW-UHFFFAOYSA-N -1 3 407.561 2.544 50 0 HFAAHM Cc1ccccc1CCNC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000032745184 525111117 /nfs/dbraw/zinc/11/11/17/525111117.db2.gz GUFNXXLIQPPDTJ-UHFFFAOYSA-N -1 3 419.510 2.868 50 0 HFAAHM C[C@]1(CSc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)NC(=O)[N-]C1=O ZINC000032958329 525276630 /nfs/dbraw/zinc/27/66/30/525276630.db2.gz NXCPZRNZWMJFQG-JOCHJYFZSA-N -1 3 422.510 2.831 50 0 HFAAHM C[C@@H](SC(=S)N1CCN(C)CC1)C(=O)c1cc(Br)ccc1[O-] ZINC000020546565 525968336 /nfs/dbraw/zinc/96/83/36/525968336.db2.gz REPCWILSSBYKHO-SNVBAGLBSA-N -1 3 403.367 2.991 50 0 HFAAHM O=C([N-]n1ccc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O)c1cccnc1 ZINC000040395865 527541936 /nfs/dbraw/zinc/54/19/36/527541936.db2.gz ITJLWHWSOPZBBF-UHFFFAOYSA-N -1 3 417.816 2.539 50 0 HFAAHM CCOC(=O)C(=O)[N-]c1sc(C(=O)N[C@@H](C)c2ccccc2)c(C)c1C(=O)OC ZINC000002880069 557419208 /nfs/dbraw/zinc/41/92/08/557419208.db2.gz IYTXVBIYGWPMCB-LBPRGKRZSA-N -1 3 418.471 2.836 50 0 HFAAHM CN1OC[C@@H](S(=O)(=O)[N-]CC2CC2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000034738970 557449647 /nfs/dbraw/zinc/44/96/47/557449647.db2.gz ASDDITKLOKZRED-NHCUHLMSSA-N -1 3 402.516 2.882 50 0 HFAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1C(=O)N1CCOCC1 ZINC000007360465 557739694 /nfs/dbraw/zinc/73/96/94/557739694.db2.gz ZIOHNBWEMRAJEV-UHFFFAOYSA-N -1 3 404.488 2.585 50 0 HFAAHM CCc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853723 557840584 /nfs/dbraw/zinc/84/05/84/557840584.db2.gz MPIWAOXRBLDZSG-HNNXBMFYSA-N -1 3 419.938 2.999 50 0 HFAAHM O=C(NCCc1ccccc1)N1CCC[C@@H](C[N-]S(=O)(=O)c2cccs2)C1 ZINC000012470039 558421773 /nfs/dbraw/zinc/42/17/73/558421773.db2.gz AUIOBZGVQFUTJS-KRWDZBQOSA-N -1 3 407.561 2.691 50 0 HFAAHM O=C(Nc1ccccc1[O-])C1CCN([C@H]2CC(=O)N(c3ccccc3F)C2=O)CC1 ZINC000012806925 558474123 /nfs/dbraw/zinc/47/41/23/558474123.db2.gz OQWNMCJOEOWSOU-SFHVURJKSA-N -1 3 411.433 2.514 50 0 HFAAHM Cc1c(C(=O)Nc2ccc(C)cc2C)sc2[n-]c(CN3CCOCC3)nc(=O)c12 ZINC000013163299 558524804 /nfs/dbraw/zinc/52/48/04/558524804.db2.gz YHYWTQCGGDIMTP-UHFFFAOYSA-N -1 3 412.515 2.994 50 0 HFAAHM CC(C)(C[N-]S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)N1CCOCC1 ZINC000024032162 558585345 /nfs/dbraw/zinc/58/53/45/558585345.db2.gz OKRAWDHXGDTTMX-UHFFFAOYSA-N -1 3 400.850 2.748 50 0 HFAAHM Cc1ccc(S(=O)(=O)NCC[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000024463039 558598173 /nfs/dbraw/zinc/59/81/73/558598173.db2.gz MIKWWVZWSCQOHR-UHFFFAOYSA-N -1 3 423.343 2.559 50 0 HFAAHM C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000024747747 558609778 /nfs/dbraw/zinc/60/97/78/558609778.db2.gz WLFNTERQDHSESP-LLVKDONJSA-N -1 3 423.545 2.518 50 0 HFAAHM CCOc1cc2c(cc1C[N-]S(=O)(=O)c1ccsc1C(=O)OC)O[C@@H](C)C2 ZINC000024833238 558615501 /nfs/dbraw/zinc/61/55/01/558615501.db2.gz OPWNRXVHIYZRIJ-NSHDSACASA-N -1 3 411.501 2.735 50 0 HFAAHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1ccc(-n2cccn2)nc1 ZINC000014100863 558620240 /nfs/dbraw/zinc/62/02/40/558620240.db2.gz NQVWECUOOIAAQY-UHFFFAOYSA-N -1 3 423.292 2.517 50 0 HFAAHM C[C@@H](OC(=O)c1cnn(-c2ccccc2)c1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000025123418 558632265 /nfs/dbraw/zinc/63/22/65/558632265.db2.gz BMHOQGUBHAVMSM-CQSZACIVSA-N -1 3 413.455 2.672 50 0 HFAAHM COc1ccc(Cl)cc1C(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000015480021 558741015 /nfs/dbraw/zinc/74/10/15/558741015.db2.gz KAZSLFLVLIVDSS-UHFFFAOYSA-N -1 3 414.936 2.993 50 0 HFAAHM COCCCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)CC1 ZINC000033274709 558764280 /nfs/dbraw/zinc/76/42/80/558764280.db2.gz NZURRVFTGLEKSP-UHFFFAOYSA-N -1 3 418.515 2.680 50 0 HFAAHM CCN1CCN(c2ncc(-c3cc(=O)[n-]c(Nc4ccccc4C)n3)c(C)n2)CC1 ZINC000036235724 558798518 /nfs/dbraw/zinc/79/85/18/558798518.db2.gz VEGBIJUWDUJQNX-UHFFFAOYSA-N -1 3 405.506 2.729 50 0 HFAAHM CCOc1ccc2nc([N-]C(=O)c3nc(S(C)(=O)=O)ncc3Cl)sc2c1 ZINC000016806352 558807532 /nfs/dbraw/zinc/80/75/32/558807532.db2.gz VNGDLDIGCRKDSJ-UHFFFAOYSA-N -1 3 412.880 2.794 50 0 HFAAHM O=C(CCCOc1ccc(Cl)cc1Cl)[N-]n1c(=O)[nH]c2ccccc2c1=O ZINC000017087823 558816623 /nfs/dbraw/zinc/81/66/23/558816623.db2.gz YRAKZVFPNOCZPD-UHFFFAOYSA-N -1 3 408.241 2.926 50 0 HFAAHM Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCC[N@@H+](C)CC2)cc1C(=O)[O-] ZINC000033007350 558828079 /nfs/dbraw/zinc/82/80/79/558828079.db2.gz TXDRCENUVKBBGB-UHFFFAOYSA-N -1 3 403.504 2.636 50 0 HFAAHM Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCC[N@H+](C)CC2)cc1C(=O)[O-] ZINC000033007350 558828081 /nfs/dbraw/zinc/82/80/81/558828081.db2.gz TXDRCENUVKBBGB-UHFFFAOYSA-N -1 3 403.504 2.636 50 0 HFAAHM CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N([N-]C(=O)c3cccnc3)C(=O)[C@@H]12 ZINC000004676488 558889244 /nfs/dbraw/zinc/88/92/44/558889244.db2.gz WVKYNTDGLAAWCC-IYZJKTGWSA-N -1 3 409.445 2.793 50 0 HFAAHM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cc3ccncc3)cc2)ccc1OC ZINC000071375759 558897167 /nfs/dbraw/zinc/89/71/67/558897167.db2.gz LXVKUZODGCZCKT-UHFFFAOYSA-N -1 3 411.483 2.841 50 0 HFAAHM O=C([N-]O[C@H]1CCCCO1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000058414284 558925178 /nfs/dbraw/zinc/92/51/78/558925178.db2.gz PVGRNTXILGIUCO-INIZCTEOSA-N -1 3 411.296 2.876 50 0 HFAAHM Cc1nnnn1-c1ccc(F)c([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1 ZINC000060376673 558942281 /nfs/dbraw/zinc/94/22/81/558942281.db2.gz YMQSGPOFPPXPCG-UHFFFAOYSA-N -1 3 401.345 2.929 50 0 HFAAHM Cc1ccc(S(=O)(=O)[N-]c2cc3[nH]c(=O)[nH]c3cc2Br)cc1F ZINC000004727685 558984535 /nfs/dbraw/zinc/98/45/35/558984535.db2.gz CVDCCXWUUYNYCH-UHFFFAOYSA-N -1 3 400.229 2.867 50 0 HFAAHM COc1cccc([C@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)N2CCOCC2)c1 ZINC000023108048 559010857 /nfs/dbraw/zinc/01/08/57/559010857.db2.gz SCVLMBYQFIXXMK-HNNXBMFYSA-N -1 3 416.952 2.762 50 0 HFAAHM COc1cccc([C@@H](c2sc3nc(C)nn3c2[O-])N2CCC3(CC2)OCCO3)c1 ZINC000023157877 559022549 /nfs/dbraw/zinc/02/25/49/559022549.db2.gz MIAQJYKHUGWNED-INIZCTEOSA-N -1 3 416.503 2.742 50 0 HFAAHM COCCCNC(=O)N1CCC(c2nnc(C(=O)[N-]c3ccccc3F)s2)CC1 ZINC000033273166 559033833 /nfs/dbraw/zinc/03/38/33/559033833.db2.gz BNEVSBONZLJCLX-UHFFFAOYSA-N -1 3 421.498 2.855 50 0 HFAAHM CCn1ccnc1CNC(=O)c1cnc(Cc2c(Cl)cccc2Cl)[n-]c1=O ZINC000091848758 559074014 /nfs/dbraw/zinc/07/40/14/559074014.db2.gz HLWCMWXEQQXHFS-UHFFFAOYSA-N -1 3 406.273 2.814 50 0 HFAAHM CC(=O)c1[n-]n(-c2ccccc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100631645 559137215 /nfs/dbraw/zinc/13/72/15/559137215.db2.gz FCJXOOLOHHNZMO-DOTOQJQBSA-N -1 3 412.243 2.772 50 0 HFAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCS3(=O)=O)cc2)cc1F ZINC000005250694 560551342 /nfs/dbraw/zinc/55/13/42/560551342.db2.gz ZKEXDBPCMIRQMV-UHFFFAOYSA-N -1 3 414.480 2.565 50 0 HFAAHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1ccc2c(c1)OCO2 ZINC000000851086 560725935 /nfs/dbraw/zinc/72/59/35/560725935.db2.gz JICBMKRSRLFDHC-UHFFFAOYSA-N -1 3 400.250 2.665 50 0 HFAAHM COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3[O-])n2C)cc1OC ZINC000009328506 560758618 /nfs/dbraw/zinc/75/86/18/560758618.db2.gz UREROVBKFVHACF-UHFFFAOYSA-N -1 3 400.460 2.936 50 0 HFAAHM COc1ccc(C2=NOC3=C([O-])N(c4cccc(Cl)c4C)C(=O)[C@H]23)cc1OC ZINC000101266938 560790865 /nfs/dbraw/zinc/79/08/65/560790865.db2.gz MKQGWNMIWYQBOC-AEFFLSMTSA-N -1 3 400.818 2.958 50 0 HFAAHM CC/N=c1\nc(NCC)nc2n1[C@@](O)([N-]c1cc(Cl)ccc1Cl)CS2 ZINC000102916215 560835310 /nfs/dbraw/zinc/83/53/10/560835310.db2.gz MJKKSEKDPULKOW-HNNXBMFYSA-N -1 3 401.323 2.758 50 0 HFAAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 ZINC000051316689 560856524 /nfs/dbraw/zinc/85/65/24/560856524.db2.gz AJBMGLFUVYJWTN-UHFFFAOYSA-N -1 3 421.438 2.568 50 0 HFAAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 ZINC000051316689 560856526 /nfs/dbraw/zinc/85/65/26/560856526.db2.gz AJBMGLFUVYJWTN-UHFFFAOYSA-N -1 3 421.438 2.568 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(C)ccc1N(CCc1ccccc1)C2=O ZINC000000806618 568487674 /nfs/dbraw/zinc/48/76/74/568487674.db2.gz KKRCDTNLEMKQDM-QFIPXVFZSA-N -1 3 422.510 2.740 50 0 HFAAHM O=S(=O)(NNc1c(F)c(F)c(F)c(F)c1F)c1ccc([O-])c2ncccc12 ZINC000019943907 568586265 /nfs/dbraw/zinc/58/62/65/568586265.db2.gz SMLFSAJNEAKULR-UHFFFAOYSA-N -1 3 405.304 2.941 50 0 HFAAHM Cc1cc(C)cc(-n2c(=O)[nH]c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c2=O)c1 ZINC000020611166 568636911 /nfs/dbraw/zinc/63/69/11/568636911.db2.gz GVTGEOCIIAPYIW-HXUWFJFHSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM Cc1cc(C)cc(-n2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)c1 ZINC000020611166 568636913 /nfs/dbraw/zinc/63/69/13/568636913.db2.gz GVTGEOCIIAPYIW-HXUWFJFHSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)cc2O1 ZINC000096125629 568701359 /nfs/dbraw/zinc/70/13/59/568701359.db2.gz DQZZSBADVBDGNP-PEBXRYMYSA-N -1 3 403.475 2.668 50 0 biogenic HFAAHM Cc1ccc(N2CC[C@@H]([N-]S(=O)(=O)c3ccc(Br)s3)C2=O)cc1 ZINC000096396161 568744741 /nfs/dbraw/zinc/74/47/41/568744741.db2.gz BGVDHCCTVCIMAK-GFCCVEGCSA-N -1 3 415.334 2.903 50 0 HFAAHM O=C(N[C@]1(C(F)(F)F)[N-]C(=O)N(Cc2ccco2)C1=O)c1ccc(Cl)cc1 ZINC000002471658 568773559 /nfs/dbraw/zinc/77/35/59/568773559.db2.gz HOCRYWSHARCLDU-HNNXBMFYSA-N -1 3 401.728 2.673 50 0 HFAAHM Cc1cc(=NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159227 568863163 /nfs/dbraw/zinc/86/31/63/568863163.db2.gz NRZFJAUNXGCXHZ-APWZRJJASA-N -1 3 403.548 2.914 50 0 HFAAHM COc1ccccc1C1C=C(C(=O)N=c2cc(C)[n-]n2[C@@H]2CCS(=O)(=O)C2)N=N1 ZINC000334159210 568863183 /nfs/dbraw/zinc/86/31/83/568863183.db2.gz DTTVGTSYXYTZSS-FQULRUOLSA-N -1 3 415.475 2.628 50 0 HFAAHM O=C(CCC1=NS(=O)(=O)c2cc(Br)cnc2[N-]1)N1CCCCCC1 ZINC000015673791 568867696 /nfs/dbraw/zinc/86/76/96/568867696.db2.gz IDWOUSKRAGTQAN-UHFFFAOYSA-N -1 3 415.313 2.540 50 0 HFAAHM O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)[N-]CC(F)(F)F)c1 ZINC000012741948 568929775 /nfs/dbraw/zinc/92/97/75/568929775.db2.gz SKSZUODLECJAIG-UHFFFAOYSA-N -1 3 406.411 2.508 50 0 HFAAHM Cc1ccc(CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccccc2)cc1 ZINC000004061342 568937157 /nfs/dbraw/zinc/93/71/57/568937157.db2.gz WQXXPBFEHNSDSN-UHFFFAOYSA-N -1 3 405.483 2.835 50 0 HFAAHM O=C(CCCNC(=O)c1ccc(Cl)cc1)OCc1nc2ccsc2c(=O)[n-]1 ZINC000007990729 568966926 /nfs/dbraw/zinc/96/69/26/568966926.db2.gz PYJXRDXITTVTOJ-UHFFFAOYSA-N -1 3 405.863 2.891 50 0 HFAAHM CCOC(=O)c1c2c(sc1NC(=O)CSc1[n-]c(=O)nnc1C)CCCC2 ZINC000015859729 569015348 /nfs/dbraw/zinc/01/53/48/569015348.db2.gz XTGIUNSPNISATH-UHFFFAOYSA-N -1 3 408.505 2.733 50 0 HFAAHM CNC(=O)NC(=O)CCS[C@@H](C)c1nc(=O)c2c(-c3ccco3)csc2[n-]1 ZINC000012947157 569029185 /nfs/dbraw/zinc/02/91/85/569029185.db2.gz YDAJZLSOZZVTCI-VIFPVBQESA-N -1 3 406.489 2.885 50 0 HFAAHM CNC(=O)NC(=O)CCS[C@H](C)c1nc(=O)c2c(-c3ccco3)csc2[n-]1 ZINC000012947163 569029208 /nfs/dbraw/zinc/02/92/08/569029208.db2.gz YDAJZLSOZZVTCI-SECBINFHSA-N -1 3 406.489 2.885 50 0 HFAAHM CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(Cl)cc1[O-] ZINC000006552373 569065303 /nfs/dbraw/zinc/06/53/03/569065303.db2.gz UYCKXDIXZNQWNT-UHFFFAOYSA-N -1 3 411.241 2.953 50 0 HFAAHM CC[C@]1(C)NC(=O)N([N-]C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)C1=O ZINC000006589008 569068194 /nfs/dbraw/zinc/06/81/94/569068194.db2.gz QXZBCXJRPRLEDX-FQEVSTJZSA-N -1 3 409.471 2.966 50 0 HFAAHM CCOC(=O)c1sc2[n-]c(CN(Cc3ccccc3)C[C@H](C)O)nc(=O)c2c1C ZINC000036207209 569109584 /nfs/dbraw/zinc/10/95/84/569109584.db2.gz WVBQBFYQTUBVII-ZDUSSCGKSA-N -1 3 415.515 2.853 50 0 HFAAHM Nc1cc2ncnn2c(N2N=C(c3ccc4ccccc4c3)C[C@@]2([O-])C(F)(F)F)n1 ZINC000006757576 569113177 /nfs/dbraw/zinc/11/31/77/569113177.db2.gz DIMPLXZFYXKGLE-GOSISDBHSA-N -1 3 413.363 2.725 50 0 HFAAHM O=C(c1nnc(-c2csc(S(=O)(=O)[N-]C3CCCCC3)c2)o1)N1CCCC1 ZINC000065098763 569176929 /nfs/dbraw/zinc/17/69/29/569176929.db2.gz RBIOIYKDKVTZIW-UHFFFAOYSA-N -1 3 410.521 2.645 50 0 HFAAHM CC1CCC([N-]S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)cs2)CC1 ZINC000065098840 569176936 /nfs/dbraw/zinc/17/69/36/569176936.db2.gz ZZVFSTLGXBYPRS-UHFFFAOYSA-N -1 3 424.548 2.891 50 0 HFAAHM COc1ccc(CC(=O)O[C@@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1F ZINC000007029559 569201697 /nfs/dbraw/zinc/20/16/97/569201697.db2.gz AKKDBAXFHIAZHQ-LBPRGKRZSA-N -1 3 409.435 2.563 50 0 HFAAHM CC(C)(O)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000170599428 569242742 /nfs/dbraw/zinc/24/27/42/569242742.db2.gz KFIGPQWHGROWOT-UHFFFAOYSA-N -1 3 410.923 2.709 50 0 HFAAHM C[C@@H](c1ccccc1)n1c(=O)[nH]c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c1=O ZINC000017029290 569272072 /nfs/dbraw/zinc/27/20/72/569272072.db2.gz NUSXXRAVVHGQJG-RBZFPXEDSA-N -1 3 402.454 2.568 50 0 biogenic HFAAHM C[C@@H](c1ccccc1)n1c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000017029290 569272074 /nfs/dbraw/zinc/27/20/74/569272074.db2.gz NUSXXRAVVHGQJG-RBZFPXEDSA-N -1 3 402.454 2.568 50 0 biogenic HFAAHM O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[n-]1)NC[C@H]1CCCO1 ZINC000017169471 569276070 /nfs/dbraw/zinc/27/60/70/569276070.db2.gz ZZXURZAXBVKIGX-CYBMUJFWSA-N -1 3 419.894 2.562 50 0 HFAAHM O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[n-]1)NC[C@@H]1CCCO1 ZINC000017169468 569276108 /nfs/dbraw/zinc/27/61/08/569276108.db2.gz ZZXURZAXBVKIGX-ZDUSSCGKSA-N -1 3 419.894 2.562 50 0 HFAAHM CCCN1CCc2nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)[n-]c(=O)c2C1 ZINC000067291899 571068324 /nfs/dbraw/zinc/06/83/24/571068324.db2.gz YKMZZSAANMPJMZ-UHFFFAOYSA-N -1 3 415.519 2.640 50 0 HFAAHM COc1ccc2[nH]c(C[N-]S(=O)(=O)c3ccc(-c4nnc(C5CC5)o4)o3)nc2c1 ZINC000670473379 571105445 /nfs/dbraw/zinc/10/54/45/571105445.db2.gz UINOVVDPQUAWGO-UHFFFAOYSA-N -1 3 415.431 2.570 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N[C@H](C)c1ccc2c(c1)CCCC2 ZINC000039995569 571137010 /nfs/dbraw/zinc/13/70/10/571137010.db2.gz JIGHSISBPITICL-OCCSQVGLSA-N -1 3 405.520 2.714 50 0 HFAAHM CCOC(=O)Cc1ccc(-c2csc([N-]C(=O)c3nc4nccc(C)n4n3)n2)cc1 ZINC000040074462 571154642 /nfs/dbraw/zinc/15/46/42/571154642.db2.gz IHZHSPROOFBKMF-UHFFFAOYSA-N -1 3 422.470 2.914 50 0 HFAAHM CN1OC[C@H](S(=O)(=O)[N-]CC2CC2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000245325551 571224794 /nfs/dbraw/zinc/22/47/94/571224794.db2.gz ASDDITKLOKZRED-LEWJYISDSA-N -1 3 402.516 2.882 50 0 HFAAHM COc1ccc(C)cc1NC(=O)C[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000009597762 571272583 /nfs/dbraw/zinc/27/25/83/571272583.db2.gz POGSLEGIEKRZCH-UHFFFAOYSA-N -1 3 419.322 2.745 50 0 HFAAHM CCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N(C)CCO3)cc1 ZINC000009828186 571286871 /nfs/dbraw/zinc/28/68/71/571286871.db2.gz XGUGSJUQIKNOPP-UHFFFAOYSA-N -1 3 417.487 2.690 50 0 HFAAHM O=C(COc1ccc(Cl)cc1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000009853642 571288467 /nfs/dbraw/zinc/28/84/67/571288467.db2.gz HERGQWHCHZQPLR-UHFFFAOYSA-N -1 3 414.936 2.750 50 0 HFAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000010393793 571301913 /nfs/dbraw/zinc/30/19/13/571301913.db2.gz WXJASAAZNGDVOD-KRWDZBQOSA-N -1 3 402.472 2.807 50 0 HFAAHM Cc1nc(N2CCN(C(=O)c3ccco3)CC2)[n-]c(=O)c1Cc1cccc(Cl)c1 ZINC000004387122 132276255 /nfs/dbraw/zinc/27/62/55/132276255.db2.gz BEXWBEXFFBXVDV-UHFFFAOYSA-N -1 3 412.877 2.878 50 0 HFAAHM NC(=O)[C@@H]1CN(Cc2nc(=O)c3cc(-c4ccccc4)sc3[n-]2)c2ccccc2O1 ZINC000008721396 132332518 /nfs/dbraw/zinc/33/25/18/132332518.db2.gz VDSKSVCCCOOXOI-KRWDZBQOSA-N -1 3 418.478 2.905 50 0 HFAAHM COc1cc(F)c(S(=O)(=O)[N-]C[C@@H](c2cccc(F)c2)N(C)C)cc1OC ZINC000045797598 522582288 /nfs/dbraw/zinc/58/22/88/522582288.db2.gz WCHLLWIFQISXCG-HNNXBMFYSA-N -1 3 400.447 2.563 50 0 HFAAHM COc1ccc(CCC2CCN(C(=O)Cn3[n-]c(=O)c4ccccc4c3=O)CC2)cc1 ZINC000032857559 523927806 /nfs/dbraw/zinc/92/78/06/523927806.db2.gz SBFOJODGIVQNGB-UHFFFAOYSA-N -1 3 421.497 2.982 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N[C@@H](C)c1cccc2ccccc21 ZINC000032768652 526555694 /nfs/dbraw/zinc/55/56/94/526555694.db2.gz MZVLPFGFILDPJJ-GXTWGEPZSA-N -1 3 401.488 2.989 50 0 HFAAHM Cc1nc(C)c(CCC(=O)NCCSc2ccc(Br)cc2)c(=O)[n-]1 ZINC000032841526 526709517 /nfs/dbraw/zinc/70/95/17/526709517.db2.gz NFPFXBOBSSCZMU-UHFFFAOYSA-N -1 3 410.337 2.990 50 0 HFAAHM Cc1nn(C)c(C)c1NC(=O)[C@H](C)[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000032906401 527649631 /nfs/dbraw/zinc/64/96/31/527649631.db2.gz UGITUALXBHNZGS-VIFPVBQESA-N -1 3 405.307 2.649 50 0 HFAAHM Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1OCC(=O)NCc1ccncc1 ZINC000007361716 557739739 /nfs/dbraw/zinc/73/97/39/557739739.db2.gz GOMGBSVLKBVCAQ-UHFFFAOYSA-N -1 3 411.483 2.886 50 0 HFAAHM CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(COC)o2)cc1 ZINC000002720215 557747074 /nfs/dbraw/zinc/74/70/74/557747074.db2.gz ATCQUPCNWOZYRD-UHFFFAOYSA-N -1 3 416.459 2.684 50 0 HFAAHM CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N(C)Cc1nc2ccsc2c(=O)[n-]1 ZINC000022322008 558478181 /nfs/dbraw/zinc/47/81/81/558478181.db2.gz UTWDUKKFUDUPNQ-INIZCTEOSA-N -1 3 404.536 2.664 50 0 HFAAHM CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N(C)Cc1nc2ccsc2c(=O)[n-]1 ZINC000022322004 558478193 /nfs/dbraw/zinc/47/81/93/558478193.db2.gz UTWDUKKFUDUPNQ-MRXNPFEDSA-N -1 3 404.536 2.664 50 0 HFAAHM CCOC(=O)[C@H]1CCCCN1Cc1cc(I)c([O-])c(OC)c1 ZINC000023281560 558547604 /nfs/dbraw/zinc/54/76/04/558547604.db2.gz CLGCLSBAHPQTQA-CYBMUJFWSA-N -1 3 419.259 2.923 50 0 HFAAHM Cc1cccc(N2C[C@H](C(=O)Nc3ccccc3[N-]S(C)(=O)=O)CC2=O)c1C ZINC000024893714 558619354 /nfs/dbraw/zinc/61/93/54/558619354.db2.gz DWHVFZHOQKMLQR-OAHLLOKOSA-N -1 3 401.488 2.667 50 0 HFAAHM COC(=O)c1c(C)c(C)sc1-n1c([O-])c2onc(-c3ccc(F)cc3)c2c1O ZINC000016033699 558769372 /nfs/dbraw/zinc/76/93/72/558769372.db2.gz KIYVUJUGSROBIH-UKRRQHHQSA-N -1 3 402.403 2.583 50 0 HFAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(c3ccc(F)cc3)=NOC2=C1[O-] ZINC000016033699 558769375 /nfs/dbraw/zinc/76/93/75/558769375.db2.gz KIYVUJUGSROBIH-UKRRQHHQSA-N -1 3 402.403 2.583 50 0 HFAAHM CCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2nc3ccc(F)cc3s2)n1 ZINC000016752761 558805261 /nfs/dbraw/zinc/80/52/61/558805261.db2.gz ZPSIVKUFHJIYBI-UHFFFAOYSA-N -1 3 400.844 2.925 50 0 HFAAHM CC(=O)N(C)[C@@H]1CCN(Cc2ccc(-c3nc(-c4cccnc4)cc(=O)[n-]3)cc2)C1 ZINC000048276254 558843818 /nfs/dbraw/zinc/84/38/18/558843818.db2.gz VQGJKZJBDDDBGT-HXUWFJFHSA-N -1 3 403.486 2.552 50 0 HFAAHM O=C(c1ccc(C=C2SC(=O)[N-]C2=O)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000013692015 558855956 /nfs/dbraw/zinc/85/59/56/558855956.db2.gz CWRZWIRDSFEQLU-RGEXLXHISA-N -1 3 407.495 2.969 50 0 HFAAHM Cc1cc(C)cc(OCC(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1 ZINC000011228048 558892225 /nfs/dbraw/zinc/89/22/25/558892225.db2.gz PACZOBWLFHFPPB-UHFFFAOYSA-N -1 3 408.545 2.713 50 0 HFAAHM Cc1ccn(CCNC(=O)c2cnc(Cc3c(Cl)cccc3Cl)[n-]c2=O)n1 ZINC000091746791 559073593 /nfs/dbraw/zinc/07/35/93/559073593.db2.gz LAHZNMVRRZAVIX-UHFFFAOYSA-N -1 3 406.273 2.602 50 0 HFAAHM CC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000100573256 559136780 /nfs/dbraw/zinc/13/67/80/559136780.db2.gz CPPNKJORYDIDHX-DOTOQJQBSA-N -1 3 412.243 2.772 50 0 HFAAHM COc1ccc(NC(=O)[C@H](C)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000011719586 559255049 /nfs/dbraw/zinc/25/50/49/559255049.db2.gz FIJGKAGLHSRFOJ-AWEZNQCLSA-N -1 3 423.560 2.527 50 0 HFAAHM CC(C)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858254 559262995 /nfs/dbraw/zinc/26/29/95/559262995.db2.gz KFFZKIRCHDGAAS-AWEZNQCLSA-N -1 3 422.528 2.923 50 0 HFAAHM Cc1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1C ZINC000100754492 559263548 /nfs/dbraw/zinc/26/35/48/559263548.db2.gz XOHWHJVNFRPPHI-FQEVSTJZSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM Cc1ccc(-n2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc1C ZINC000100754492 559263549 /nfs/dbraw/zinc/26/35/49/559263549.db2.gz XOHWHJVNFRPPHI-FQEVSTJZSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM COc1cc2c(cc1OC)CN(Cc1c([O-])c(CN3CCCCC3)coc1=O)CC2 ZINC000100796558 559268161 /nfs/dbraw/zinc/26/81/61/559268161.db2.gz CEJFJOLERMJPRD-UHFFFAOYSA-N -1 3 414.502 2.907 50 0 biogenic HFAAHM COC(=O)c1csc(N2N=C(c3ccc(OC)cc3)C[C@]2([O-])C(F)(F)F)n1 ZINC000005274539 560561435 /nfs/dbraw/zinc/56/14/35/560561435.db2.gz CQCRUMVIILSCBI-HNNXBMFYSA-N -1 3 401.366 2.804 50 0 HFAAHM O=C(Nc1ccccc1[O-])C1CCN([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1 ZINC000101490820 560795930 /nfs/dbraw/zinc/79/59/30/560795930.db2.gz ZLZXKOPBWKHOPR-SFHVURJKSA-N -1 3 411.433 2.514 50 0 HFAAHM COc1ccc(NCc2cc(=O)n3nc(NCc4ccc(F)cc4)[n-]c3n2)c(OC)c1 ZINC000101796548 560801655 /nfs/dbraw/zinc/80/16/55/560801655.db2.gz SHIUQLVDZSFOPV-UHFFFAOYSA-N -1 3 424.436 2.798 50 0 HFAAHM O=C(Nc1ncccc1[O-])c1ccc(S(=O)(=O)NCCc2cccs2)cc1 ZINC000024573098 560853511 /nfs/dbraw/zinc/85/35/11/560853511.db2.gz GITQYCCDZRSCFQ-UHFFFAOYSA-N -1 3 403.485 2.622 50 0 HFAAHM CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)N2 ZINC000046073916 568426638 /nfs/dbraw/zinc/42/66/38/568426638.db2.gz XPYWJOZJAGSOAU-SNVBAGLBSA-N -1 3 412.393 2.965 50 0 HFAAHM O=C(CCc1ccccc1)N1CCC(C(=O)Nc2nnc(-c3ccccn3)[n-]2)CC1 ZINC000048288760 568434764 /nfs/dbraw/zinc/43/47/64/568434764.db2.gz WVJUKXDFHGBXQG-UHFFFAOYSA-N -1 3 404.474 2.677 50 0 HFAAHM O=C(CCc1ccccc1)N1CCC(C(=O)Nc2nc(-c3ccccn3)n[n-]2)CC1 ZINC000048288760 568434765 /nfs/dbraw/zinc/43/47/65/568434765.db2.gz WVJUKXDFHGBXQG-UHFFFAOYSA-N -1 3 404.474 2.677 50 0 HFAAHM O=C(CCc1ccccc1)N1CCC(C(=O)Nc2n[n-]c(-c3ccccn3)n2)CC1 ZINC000048288760 568434767 /nfs/dbraw/zinc/43/47/67/568434767.db2.gz WVJUKXDFHGBXQG-UHFFFAOYSA-N -1 3 404.474 2.677 50 0 HFAAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)NCc3cccnc3-n3cccn3)c2)n1 ZINC000048525056 568443180 /nfs/dbraw/zinc/44/31/80/568443180.db2.gz QPHDMLYPDMUMQY-UHFFFAOYSA-N -1 3 415.457 2.902 50 0 HFAAHM Cn1nc2c(c1NC(=O)COc1cc([O-])c3c(c1)OC(C)(C)CC3=O)CSC2 ZINC000604404835 568492395 /nfs/dbraw/zinc/49/23/95/568492395.db2.gz STGFASWGCASYEP-UHFFFAOYSA-N -1 3 403.460 2.634 50 0 biogenic HFAAHM COc1ccc(C(=O)Oc2cccc([C@H]3SC([N-]C(C)=O)=NN3C(C)=O)c2)cc1 ZINC000020896576 568649057 /nfs/dbraw/zinc/64/90/57/568649057.db2.gz IFCHPAWXZKILML-GOSISDBHSA-N -1 3 413.455 2.915 50 0 HFAAHM COc1cc([C@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)cc(Cl)c1[O-] ZINC000012507032 568839448 /nfs/dbraw/zinc/83/94/48/568839448.db2.gz YYBJZIHQFPEDJH-KRWDZBQOSA-N -1 3 415.837 2.662 50 0 HFAAHM O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000003217930 568847082 /nfs/dbraw/zinc/84/70/82/568847082.db2.gz SFUURVPDTSZPPJ-UHFFFAOYSA-N -1 3 402.451 2.643 50 0 HFAAHM COC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000004070238 568881947 /nfs/dbraw/zinc/88/19/47/568881947.db2.gz ZRZGFSOSNVJJOS-KRWDZBQOSA-N -1 3 405.410 2.860 50 0 HFAAHM CCCN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)CCNC(=O)c1ccsc1 ZINC000012758584 568943397 /nfs/dbraw/zinc/94/33/97/568943397.db2.gz BLTKICZQRMXVFD-UHFFFAOYSA-N -1 3 404.517 2.605 50 0 HFAAHM O=C(NCCNC(=O)[C@H]1C[C@H]1c1ccccc1OC(F)(F)F)c1ccc([O-])cc1 ZINC000084502003 568949795 /nfs/dbraw/zinc/94/97/95/568949795.db2.gz ZKZGUAJXZOHZSD-HOTGVXAUSA-N -1 3 408.376 2.941 50 0 HFAAHM COc1cc(OC)c(NC(=O)[C@@H](C)[N-]S(=O)(=O)c2ccccc2F)cc1Cl ZINC000012769557 568950320 /nfs/dbraw/zinc/95/03/20/568950320.db2.gz AAOCQFQLALBDIJ-SNVBAGLBSA-N -1 3 416.858 2.802 50 0 HFAAHM O=c1cc(CN2CCCCC2)nc(N2CCN(Cc3ccccc3Cl)CC2)[n-]1 ZINC000035925340 569066361 /nfs/dbraw/zinc/06/63/61/569066361.db2.gz KUYXNIFHEUYBBT-UHFFFAOYSA-N -1 3 401.942 2.731 50 0 HFAAHM Cc1ccc(NC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)cc1 ZINC000006772529 569117820 /nfs/dbraw/zinc/11/78/20/569117820.db2.gz QBQWPVJTVIYFKY-INIZCTEOSA-N -1 3 404.517 2.941 50 0 HFAAHM O=S(=O)([N-]CCc1nnc(Cc2cccc(F)c2)[nH]1)c1ccc(Cl)s1 ZINC000064969774 569138619 /nfs/dbraw/zinc/13/86/19/569138619.db2.gz ZOTRPVOYLYCGLG-UHFFFAOYSA-N -1 3 400.888 2.771 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccc2c(c1)CCN2C(=O)c1ccccc1 ZINC000064976959 569139883 /nfs/dbraw/zinc/13/98/83/569139883.db2.gz ANHSIXBNIDJKJQ-UHFFFAOYSA-N -1 3 411.483 2.973 50 0 HFAAHM O=C(c1nc(-c2csc(S(=O)(=O)[N-]Cc3ccccc3)c2)no1)N1CCCC1 ZINC000065097468 569176605 /nfs/dbraw/zinc/17/66/05/569176605.db2.gz SHTYLIVFRUQKBH-UHFFFAOYSA-N -1 3 418.500 2.513 50 0 HFAAHM O=S(=O)([N-]Cc1ccc2c(c1)OCO2)c1cc(-c2nnc(C3CC3)o2)cs1 ZINC000065098701 569176878 /nfs/dbraw/zinc/17/68/78/569176878.db2.gz UHVMFHIOUWXHOW-UHFFFAOYSA-N -1 3 405.457 2.883 50 0 HFAAHM CCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2c1[O-] ZINC000006920270 569181762 /nfs/dbraw/zinc/18/17/62/569181762.db2.gz OJDSOASLISCJAK-GASCZTMLSA-N -1 3 419.547 2.725 50 0 HFAAHM COc1ccc(-c2nc3c(c(=O)[n-]2)CCN(C(=O)c2cc(OC)cc(OC)c2)C3)cc1 ZINC000065260289 569209627 /nfs/dbraw/zinc/20/96/27/569209627.db2.gz HRFWIAIXSNTFEF-UHFFFAOYSA-N -1 3 421.453 2.661 50 0 HFAAHM COc1ccc(C(=O)Nc2ccc([C@]3(C)NC(=O)[N-]C3=O)cc2)cc1Br ZINC000036829567 569229607 /nfs/dbraw/zinc/22/96/07/569229607.db2.gz ANYVOYBOYHCRPO-SFHVURJKSA-N -1 3 418.247 2.765 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000239296790 569232427 /nfs/dbraw/zinc/23/24/27/569232427.db2.gz DIOCMYDOPNWSTE-CFAJVAMVSA-N -1 3 424.592 2.935 50 0 HFAAHM COC(=O)[C@@H](CS(=O)(=O)[N-]c1ccc(N2CCCC2=O)cc1)c1ccccc1 ZINC000170610542 569245284 /nfs/dbraw/zinc/24/52/84/569245284.db2.gz RQMLKUZOXRTGHU-SFHVURJKSA-N -1 3 402.472 2.512 50 0 HFAAHM Cc1c([O-])ccc2c(COC(=O)CCS(=O)(=O)c3ccccc3)cc(=O)oc12 ZINC000008638422 571097471 /nfs/dbraw/zinc/09/74/71/571097471.db2.gz AQIJOBBHDVODBS-UHFFFAOYSA-N -1 3 402.424 2.714 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 ZINC000039995567 571136995 /nfs/dbraw/zinc/13/69/95/571136995.db2.gz JIGHSISBPITICL-JSGCOSHPSA-N -1 3 405.520 2.714 50 0 HFAAHM O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)[N-]c2ccccc2F)c[nH]1 ZINC000040115337 571172972 /nfs/dbraw/zinc/17/29/72/571172972.db2.gz ISAVEDFQAHMEPW-UHFFFAOYSA-N -1 3 417.418 2.613 50 0 HFAAHM CCOc1c(C)cc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N(C)CCO3)cc1C ZINC000008961579 571190127 /nfs/dbraw/zinc/19/01/27/571190127.db2.gz FYXSWFISQCEFTO-UHFFFAOYSA-N -1 3 404.488 2.967 50 0 HFAAHM CN1OC[C@H](S(=O)(=O)[N-]C[C@@H]2CCCO2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000245330003 571225496 /nfs/dbraw/zinc/22/54/96/571225496.db2.gz WMVPPUYIGHGOGE-PCCBWWKXSA-N -1 3 418.515 2.864 50 0 HFAAHM Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H](C)[N-]S(=O)(=O)c1ccccc1F ZINC000009127836 571226918 /nfs/dbraw/zinc/22/69/18/571226918.db2.gz SJXJJEVBJICKQL-ZDUSSCGKSA-N -1 3 418.446 2.708 50 0 HFAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)NCc3nc(-c4ccccc4)no3)cc2O1 ZINC000009303136 571246227 /nfs/dbraw/zinc/24/62/27/571246227.db2.gz RIXZLNFJYZEADA-UHFFFAOYSA-N -1 3 423.425 2.881 50 0 HFAAHM Cc1cc(NC(=O)CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[n-]2)no1 ZINC000009521339 571265837 /nfs/dbraw/zinc/26/58/37/571265837.db2.gz BQRJABIYFIWTAH-UHFFFAOYSA-N -1 3 416.850 2.789 50 0 HFAAHM Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[n-]c(=O)c1Cc1ccccc1 ZINC000004741660 132286680 /nfs/dbraw/zinc/28/66/80/132286680.db2.gz PBWGBZZWBHEIEO-UHFFFAOYSA-N -1 3 418.497 2.720 50 0 HFAAHM COc1cc([N-]S(=O)(=O)c2cc3c(cc2C)N(C)CCO3)cc(OC)c1OC ZINC000006779670 132315793 /nfs/dbraw/zinc/31/57/93/132315793.db2.gz TYQBJGRYELOKIY-UHFFFAOYSA-N -1 3 408.476 2.650 50 0 HFAAHM Cc1nc2sccn2c(=O)c1S(=O)(=O)[N-]c1ccc(N2CCCCC2)cc1 ZINC000006859736 132319325 /nfs/dbraw/zinc/31/93/25/132319325.db2.gz JRBMPPAYYWTPJJ-UHFFFAOYSA-N -1 3 404.517 2.856 50 0 HFAAHM CCOc1cc2c(cc1NC(=O)[C@H](C)[N-]S(=O)(=O)c1ccccc1F)O[C@H](C)C2 ZINC000032756081 520795997 /nfs/dbraw/zinc/79/59/97/520795997.db2.gz ARKNSSXDSDPXMT-OLZOCXBDSA-N -1 3 422.478 2.853 50 0 HFAAHM CCn1c(=O)[n-]c(=O)c2c(C(=O)N[C@@H](C)CCc3ccccc3)cc(C3CC3)nc21 ZINC000032059645 523090765 /nfs/dbraw/zinc/09/07/65/523090765.db2.gz ARTLMAGSTBBSFL-AWEZNQCLSA-N -1 3 406.486 2.733 50 0 HFAAHM CCn1c(=O)[n-]c(=O)c2c(C(=O)N[C@H](C)CCc3ccccc3)cc(C3CC3)nc21 ZINC000032059646 523091694 /nfs/dbraw/zinc/09/16/94/523091694.db2.gz ARTLMAGSTBBSFL-CQSZACIVSA-N -1 3 406.486 2.733 50 0 HFAAHM COC(=O)[C@H]([N-]S(=O)(=O)c1cc(Cl)cc(Br)c1OC)C(C)C ZINC000032909089 523929462 /nfs/dbraw/zinc/92/94/62/523929462.db2.gz KWWNFWSAGWYIDQ-LLVKDONJSA-N -1 3 414.705 2.587 50 0 HFAAHM Cn1c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c(=O)n(-c2ccc(Cl)cc2)c1=O ZINC000020567641 527024763 /nfs/dbraw/zinc/02/47/63/527024763.db2.gz DHNROQIXDUKMJQ-IBGZPJMESA-N -1 3 422.872 2.612 50 0 biogenic HFAAHM Cn1c(=O)c([C@@H]2NCCc3c4ccccc4[nH]c32)c([O-])n(-c2ccc(Cl)cc2)c1=O ZINC000020567641 527024768 /nfs/dbraw/zinc/02/47/68/527024768.db2.gz DHNROQIXDUKMJQ-IBGZPJMESA-N -1 3 422.872 2.612 50 0 biogenic HFAAHM Cn1c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c(=O)n(-c2ccc(Cl)cc2)c1=O ZINC000020567642 527024850 /nfs/dbraw/zinc/02/48/50/527024850.db2.gz DHNROQIXDUKMJQ-LJQANCHMSA-N -1 3 422.872 2.612 50 0 biogenic HFAAHM Cn1c(=O)c([C@H]2NCCc3c4ccccc4[nH]c32)c([O-])n(-c2ccc(Cl)cc2)c1=O ZINC000020567642 527024856 /nfs/dbraw/zinc/02/48/56/527024856.db2.gz DHNROQIXDUKMJQ-LJQANCHMSA-N -1 3 422.872 2.612 50 0 biogenic HFAAHM O=C([N-]n1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O)c1cccnc1 ZINC000040396680 527541133 /nfs/dbraw/zinc/54/11/33/527541133.db2.gz FZGYDLPJFIQCLD-UHFFFAOYSA-N -1 3 400.373 2.629 50 0 HFAAHM Cc1nc2sc([C@@H](c3ccccc3Cl)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022627560 557113538 /nfs/dbraw/zinc/11/35/38/557113538.db2.gz IMNCECDOGKGFRD-CQSZACIVSA-N -1 3 405.911 2.745 50 0 HFAAHM CCN(CC)S(=O)(=O)c1cc(C(=O)[N-]c2nncs2)ccc1Br ZINC000001063160 557165085 /nfs/dbraw/zinc/16/50/85/557165085.db2.gz XGKHYQWUOUMURI-UHFFFAOYSA-N -1 3 419.326 2.583 50 0 HFAAHM O=CN1CCN(C(=O)C[C@H](c2ccccc2)c2cc(Br)ccc2[O-])CC1 ZINC000002841047 557400869 /nfs/dbraw/zinc/40/08/69/557400869.db2.gz VOTYFDBXRIDQFU-QGZVFWFLSA-N -1 3 417.303 2.977 50 0 HFAAHM CCCCn1c2ccccc2c2nnc(SCC(=O)[N-]C3=NC(=O)CS3)nc21 ZINC000002746287 557757040 /nfs/dbraw/zinc/75/70/40/557757040.db2.gz TUGUCCIKOYXKBU-UHFFFAOYSA-N -1 3 414.516 2.617 50 0 HFAAHM CCOC(=O)N1CCN([C@H]2CCCN(Cc3cc(Cl)c([O-])c(OC)c3)C2)CC1 ZINC000022919546 558263094 /nfs/dbraw/zinc/26/30/94/558263094.db2.gz MFGHAQDLWNTXHX-INIZCTEOSA-N -1 3 411.930 2.793 50 0 HFAAHM Cc1nn(-c2ccccc2)nc1C[N-]S(=O)(=O)c1ccc(-c2ccno2)s1 ZINC000012368819 558388743 /nfs/dbraw/zinc/38/87/43/558388743.db2.gz FPBAQFPIFIWEKI-UHFFFAOYSA-N -1 3 401.473 2.771 50 0 HFAAHM Cc1c([O-])ccc2c(COC(=O)CCNC(=O)c3ccc(F)cc3F)cc(=O)oc12 ZINC000022443750 558489946 /nfs/dbraw/zinc/48/99/46/558489946.db2.gz AXLJKTYDQITVOS-UHFFFAOYSA-N -1 3 417.364 2.949 50 0 HFAAHM COc1cccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)c1 ZINC000013591897 558546088 /nfs/dbraw/zinc/54/60/88/558546088.db2.gz VVPRMWMJVLAMRK-RLFYNMQTSA-N -1 3 412.339 2.938 50 0 HFAAHM Cn1c(CCNC(=O)c2ccc(F)c(Cl)c2)nc2cc([N-]S(C)(=O)=O)ccc21 ZINC000013728259 558585405 /nfs/dbraw/zinc/58/54/05/558585405.db2.gz RHPCAOHXLQJCLE-UHFFFAOYSA-N -1 3 424.885 2.710 50 0 HFAAHM O=C(CSc1nnc([C@H]2COc3ccccc3O2)o1)[N-]C(=O)c1cccs1 ZINC000014125236 558623073 /nfs/dbraw/zinc/62/30/73/558623073.db2.gz OWHOKGBWBFZXCJ-GFCCVEGCSA-N -1 3 403.441 2.692 50 0 HFAAHM COC(=O)c1ccc(CSc2nc3c(cnn3-c3ccccc3OC)c(=O)[n-]2)o1 ZINC000010613535 558797259 /nfs/dbraw/zinc/79/72/59/558797259.db2.gz QHEMWJNJLXRFJX-UHFFFAOYSA-N -1 3 412.427 2.789 50 0 HFAAHM Cc1[nH]nc2c1[C@H](c1cnn(C)c1)c1c3nc(-c4ccccc4[O-])nn3cnc1O2 ZINC000017081828 558813696 /nfs/dbraw/zinc/81/36/96/558813696.db2.gz CDGPXWPBHUTYQO-HNNXBMFYSA-N -1 3 400.402 2.548 50 0 HFAAHM COCC(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc(OC)cc3C)cc21 ZINC000021756884 558948491 /nfs/dbraw/zinc/94/84/91/558948491.db2.gz VZOPBYZEKPZZIY-UHFFFAOYSA-N -1 3 404.488 2.730 50 0 HFAAHM Cc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000023156938 559021879 /nfs/dbraw/zinc/02/18/79/559021879.db2.gz NUCMDPKOGVLIRF-AWEZNQCLSA-N -1 3 405.911 2.745 50 0 HFAAHM Cc1nc2sc([C@H](c3ccc(F)cc3)N3CCC4(CC3)OCCO4)c([O-])n2n1 ZINC000023157500 559022437 /nfs/dbraw/zinc/02/24/37/559022437.db2.gz XUKLNBPRIOOTLQ-HNNXBMFYSA-N -1 3 404.467 2.872 50 0 HFAAHM O=S(=O)([N-]CCn1cc(-c2cccnc2)cn1)c1ccc(Br)s1 ZINC000585148348 559059602 /nfs/dbraw/zinc/05/96/02/559059602.db2.gz BZIFBLBTDPGRHH-UHFFFAOYSA-N -1 3 413.322 2.748 50 0 HFAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)[C@@H](c2ccc(C)cc2)C1 ZINC000072314569 559165619 /nfs/dbraw/zinc/16/56/19/559165619.db2.gz HWTFMDKBFLWFGO-LJQANCHMSA-N -1 3 421.544 2.867 50 0 HFAAHM Cc1ccccc1CNC(=O)CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000023613242 559178131 /nfs/dbraw/zinc/17/81/31/559178131.db2.gz MNZGFTNJMUICPM-UHFFFAOYSA-N -1 3 400.422 2.999 50 0 HFAAHM COc1cc(CC(=O)OCC(=O)[N-]c2cc(C(C)(C)C)no2)cc(OC)c1OC ZINC000005281329 560562553 /nfs/dbraw/zinc/56/25/53/560562553.db2.gz QEBXBXGYGFFZLA-UHFFFAOYSA-N -1 3 406.435 2.722 50 0 HFAAHM COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1[O-] ZINC000101372202 560792997 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HFAAHM CC(C)Cc1cc(-c2nnc3sc(CCN4C(=O)c5ccccc5C4=O)nn32)[n-]n1 ZINC000012324066 568471492 /nfs/dbraw/zinc/47/14/92/568471492.db2.gz KDLXWSCJGWYZDL-UHFFFAOYSA-N -1 3 421.486 2.613 50 0 HFAAHM COc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1 ZINC000007986594 568487907 /nfs/dbraw/zinc/48/79/07/568487907.db2.gz HJJKDLIBRIGVBH-VKJFTORMSA-N -1 3 410.417 2.964 50 0 HFAAHM COc1cc([C@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OC(=O)c1cccs1 ZINC000020895560 568648887 /nfs/dbraw/zinc/64/88/87/568648887.db2.gz LBBGCTRGOYRBAJ-MRXNPFEDSA-N -1 3 419.484 2.977 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NC1CCCCCC1 ZINC000019080149 568752788 /nfs/dbraw/zinc/75/27/88/568752788.db2.gz FFRITKXOAMXVFY-INIZCTEOSA-N -1 3 410.565 2.833 50 0 HFAAHM COC1(C[N-]S(=O)(=O)c2ccc(Br)s2)Cc2ccccc2C1 ZINC000225721556 568779840 /nfs/dbraw/zinc/77/98/40/568779840.db2.gz OJXBNTUMUMKIQW-UHFFFAOYSA-N -1 3 402.335 2.973 50 0 HFAAHM Cc1ccc(C=CS(=O)(=O)[N-]CC(=O)OCC(=O)c2cccc(Cl)c2)cc1 ZINC000005966260 568832881 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COc1ccc(Cl)cc1S(=O)(=O)[N-]CCN1CCO[C@H](c2ccccc2)C1 ZINC000036700190 569222666 /nfs/dbraw/zinc/22/26/66/569222666.db2.gz WQTIYLUOHGPXDI-SFHVURJKSA-N -1 3 410.923 2.700 50 0 HFAAHM Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1OCC(=O)NCc1ccccn1 ZINC000007361707 569235271 /nfs/dbraw/zinc/23/52/71/569235271.db2.gz IDRJIRKTGGOSMX-UHFFFAOYSA-N -1 3 411.483 2.886 50 0 HFAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc(Cl)cc1)CN1CCN(Cc2cccnc2)CC1 ZINC000071283391 569251833 /nfs/dbraw/zinc/25/18/33/569251833.db2.gz DYWCWMFXUVCEOI-KRWDZBQOSA-N -1 3 416.909 2.582 50 0 HFAAHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 ZINC000013733442 569257456 /nfs/dbraw/zinc/25/74/56/569257456.db2.gz UFJDLBOVUVUBDB-UHFFFAOYSA-N -1 3 422.528 2.807 50 0 HFAAHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)NCc2ccccn2)cc1 ZINC000006208348 569279620 /nfs/dbraw/zinc/27/96/20/569279620.db2.gz WJAUSEYRWWVFCP-UHFFFAOYSA-N -1 3 411.483 2.886 50 0 HFAAHM Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c([O-])c1 ZINC000013108013 569409133 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/nfs/dbraw/zinc/85/46/69/526854669.db2.gz XQOHBYMCBJLVSG-UHFFFAOYSA-N -1 3 418.041 2.879 50 0 HFAAHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)c1 ZINC000001072683 557170604 /nfs/dbraw/zinc/17/06/04/557170604.db2.gz WIZLOTVFVRXCHK-SFHVURJKSA-N -1 3 418.515 2.778 50 0 HFAAHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(I)cc2)cc1 ZINC000001110748 557183470 /nfs/dbraw/zinc/18/34/70/557183470.db2.gz MDONZSNDXFDOEW-UHFFFAOYSA-N -1 3 416.240 2.915 50 0 HFAAHM COc1cc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(Br)c1[O-] ZINC000001193468 557236995 /nfs/dbraw/zinc/23/69/95/557236995.db2.gz CFDBOLQTHZTVLZ-KGLIPLIRSA-N -1 3 405.292 2.944 50 0 HFAAHM C/C=C/COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000004189416 557526726 /nfs/dbraw/zinc/52/67/26/557526726.db2.gz YLJVLDDAGCWCEB-NNTXTVRGSA-N -1 3 411.252 2.911 50 0 HFAAHM COc1ccc(C([O-])=C2[C@@H](c3ccc(O)cc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000004899128 557611242 /nfs/dbraw/zinc/61/12/42/557611242.db2.gz GXUUTOPJQGIEKX-HDMKZQKVSA-N -1 3 410.348 2.505 50 0 HFAAHM CCOc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)ccc1O ZINC000008741776 557803922 /nfs/dbraw/zinc/80/39/22/557803922.db2.gz ZSDOFPOOXFKXDY-BXWFABGCSA-N -1 3 424.375 2.895 50 0 HFAAHM COc1ccc(OC)c([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)c1 ZINC000009090479 557823090 /nfs/dbraw/zinc/82/30/90/557823090.db2.gz ZVFKOTDNFKCGQE-GJYPPUQNSA-N -1 3 424.375 2.808 50 0 HFAAHM CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)c2c([O-])[n-]c3ccccc3c2=O)cc1 ZINC000019773204 558280613 /nfs/dbraw/zinc/28/06/13/558280613.db2.gz JMSSRCMXYIQQRI-UHFFFAOYSA-N -1 3 423.469 2.985 50 0 HFAAHM CSCC[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1nnc2ccccn21 ZINC000020745089 558409696 /nfs/dbraw/zinc/40/96/96/558409696.db2.gz KRXPFBPYKVLUAN-GFCCVEGCSA-N -1 3 420.545 2.507 50 0 HFAAHM CCn1c(CCC(=O)Nc2ccccc2[O-])nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000012788967 558464189 /nfs/dbraw/zinc/46/41/89/558464189.db2.gz VISUWFUCUOFZHP-UHFFFAOYSA-N -1 3 416.503 2.583 50 0 HFAAHM O=c1[n-]nc(SC[C@H]2CN(Cc3ccccc3)CCO2)n1CCc1ccccc1 ZINC000012796927 558469611 /nfs/dbraw/zinc/46/96/11/558469611.db2.gz SYGBLZBVJVSMOB-HXUWFJFHSA-N -1 3 410.543 2.807 50 0 HFAAHM COc1cccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)c1OC ZINC000013303162 558529669 /nfs/dbraw/zinc/52/96/69/558529669.db2.gz NXPTVHLJCHFOBK-YZVOILCLSA-N -1 3 424.375 2.808 50 0 HFAAHM C[C@H](OC(=O)c1ccc2c(c1)OCCCO2)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000023264248 558547115 /nfs/dbraw/zinc/54/71/15/558547115.db2.gz UBCPXPNNVUYJNB-ZDUSSCGKSA-N -1 3 419.455 2.648 50 0 HFAAHM CC(=O)N1CCN(Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[n-]2)CC1 ZINC000023750355 558573838 /nfs/dbraw/zinc/57/38/38/558573838.db2.gz BYWXBJZXQATWNK-UHFFFAOYSA-N -1 3 402.907 2.969 50 0 HFAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)NCc3noc(-c4ccccc4)n3)cc2O1 ZINC000013725712 558584151 /nfs/dbraw/zinc/58/41/51/558584151.db2.gz BXFVYIGLNMBPPZ-UHFFFAOYSA-N -1 3 423.425 2.881 50 0 HFAAHM CN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)CCc1nnc(-c2ccsc2)o1 ZINC000030918994 558744640 /nfs/dbraw/zinc/74/46/40/558744640.db2.gz HULSLQLACVCHSH-UHFFFAOYSA-N -1 3 401.473 2.687 50 0 HFAAHM Cc1ccc(Cc2nn3c(nnc3SCC(=O)Nc3cccc(F)c3)[n-]c2=O)cc1 ZINC000015882062 558760581 /nfs/dbraw/zinc/76/05/81/558760581.db2.gz JMIFFYXJLUBNGZ-UHFFFAOYSA-N -1 3 424.461 2.994 50 0 HFAAHM CC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000018054522 558830235 /nfs/dbraw/zinc/83/02/35/558830235.db2.gz CPPNKJORYDIDHX-RDJZCZTQSA-N -1 3 412.243 2.772 50 0 HFAAHM O=c1ccc(-c2ccccc2)nn1CCC[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000013798287 558881548 /nfs/dbraw/zinc/88/15/48/558881548.db2.gz GPDPEZOLSBYQAX-UHFFFAOYSA-N -1 3 405.426 2.557 50 0 HFAAHM CCc1c(C(=O)N2CCN(C(=O)c3cccc([O-])c3)CC2)cnn1-c1ccc(F)cc1 ZINC000058281375 558916477 /nfs/dbraw/zinc/91/64/77/558916477.db2.gz IUIYVLZPFQWFMO-UHFFFAOYSA-N -1 3 422.460 2.878 50 0 HFAAHM CCOC(=O)C[C@@H](c1ccc(OC(F)F)c(OC)c1)c1oc(CO)cc(=O)c1[O-] ZINC000072400864 558935257 /nfs/dbraw/zinc/93/52/57/558935257.db2.gz PEJQLXZDZYZFNE-LBPRGKRZSA-N -1 3 414.357 2.533 50 0 HFAAHM O=S(=O)([N-]c1cc(-n2cnnn2)ccc1Cl)c1ccc(Br)cc1 ZINC000072405215 558982893 /nfs/dbraw/zinc/98/28/93/558982893.db2.gz NFVOFHISDSKHQH-UHFFFAOYSA-N -1 3 414.672 2.879 50 0 HFAAHM O=c1[n-]c(-c2ccccc2)nc2c1CCN(S(=O)(=O)c1ccc3c(c1)CCC3)C2 ZINC000097096760 558992148 /nfs/dbraw/zinc/99/21/48/558992148.db2.gz WMZAAXJZCNTMKX-UHFFFAOYSA-N -1 3 407.495 2.673 50 0 HFAAHM COc1cccc([C@@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)N2CCOCC2)c1 ZINC000023108045 559010865 /nfs/dbraw/zinc/01/08/65/559010865.db2.gz SCVLMBYQFIXXMK-OAHLLOKOSA-N -1 3 416.952 2.762 50 0 HFAAHM Cc1ccc(N2C[C@H](c3nc(-c4ccc([N-]S(C)(=O)=O)cc4)no3)CC2=O)cc1 ZINC000033276274 559036089 /nfs/dbraw/zinc/03/60/89/559036089.db2.gz FRUDJVWJUINYGN-OAHLLOKOSA-N -1 3 412.471 2.937 50 0 HFAAHM O=C(NCCCn1cccn1)c1cnc(Cc2c(Cl)cccc2Cl)[n-]c1=O ZINC000091254709 559070681 /nfs/dbraw/zinc/07/06/81/559070681.db2.gz AINLLVKXPGSYDQ-UHFFFAOYSA-N -1 3 406.273 2.684 50 0 HFAAHM Cc1cccc(NC(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)c1C ZINC000095367247 559080269 /nfs/dbraw/zinc/08/02/69/559080269.db2.gz MEJMIYCXFDFCJD-QUCCMNQESA-N -1 3 402.539 2.638 50 0 HFAAHM COC(=O)C[C@H](NC(=O)CCc1c(C)[nH]c(=S)[n-]c1=O)c1ccc(Cl)cc1 ZINC000011671160 559161505 /nfs/dbraw/zinc/16/15/05/559161505.db2.gz CSINEXJRVHVQMJ-AWEZNQCLSA-N -1 3 409.895 2.748 50 0 HFAAHM C[C@H](C(=O)Nc1cccc(F)c1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011719609 559255061 /nfs/dbraw/zinc/25/50/61/559255061.db2.gz RVMBQFCTMVYJPT-CYBMUJFWSA-N -1 3 411.524 2.657 50 0 HFAAHM O=C([N-]c1nnc(-c2ccco2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000004264583 560603632 /nfs/dbraw/zinc/60/36/32/560603632.db2.gz HTSBSGOTVOAHCR-UHFFFAOYSA-N -1 3 402.432 2.757 50 0 HFAAHM CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)[N-][C@]1(O)C(F)(F)F ZINC000005523926 560604717 /nfs/dbraw/zinc/60/47/17/560604717.db2.gz MAIPGVXCXAWRIX-OUJBWJOFSA-N -1 3 401.168 2.778 50 0 HFAAHM COc1ccc(N2C(=O)[C@@H]3C(c4ccc(Br)cc4)=NOC3=C2[O-])cc1 ZINC000100837209 560759668 /nfs/dbraw/zinc/75/96/68/560759668.db2.gz COWXPFUXKDRYHE-ZBFHGGJFSA-N -1 3 401.216 2.750 50 0 HFAAHM CC1CCC2(CC1)NC(=O)N([N-]C(=O)c1ccc(N(C)c3ccccc3)nc1)C2=O ZINC000044877934 560897636 /nfs/dbraw/zinc/89/76/36/560897636.db2.gz FNJIICWCSDQEHJ-UHFFFAOYSA-N -1 3 407.474 2.995 50 0 HFAAHM CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)N2 ZINC000046073913 568426644 /nfs/dbraw/zinc/42/66/44/568426644.db2.gz XPYWJOZJAGSOAU-JTQLQIEISA-N -1 3 412.393 2.965 50 0 HFAAHM Cc1ccc(N2C[C@@H](c3nc(-c4ccc([N-]S(C)(=O)=O)cc4)no3)CC2=O)cc1 ZINC000033276273 568512516 /nfs/dbraw/zinc/51/25/16/568512516.db2.gz FRUDJVWJUINYGN-HNNXBMFYSA-N -1 3 412.471 2.937 50 0 HFAAHM COc1ccc([C@@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCOCC2)c(OC)c1OC ZINC000095475328 568629875 /nfs/dbraw/zinc/62/98/75/568629875.db2.gz DRQQNOOCZLEQRP-ZDUSSCGKSA-N -1 3 403.435 2.677 50 0 HFAAHM COc1cc([C@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OC(=O)c1ccco1 ZINC000020895757 568648763 /nfs/dbraw/zinc/64/87/63/568648763.db2.gz MVVJCBGNKKHKLZ-MRXNPFEDSA-N -1 3 403.416 2.508 50 0 HFAAHM COCc1cc(=O)c([O-])c([C@@H](CC(=O)N2CCOCC2)c2cccc(Cl)c2)o1 ZINC000096232460 568708171 /nfs/dbraw/zinc/70/81/71/568708171.db2.gz UCUFBVSVYSDHQA-INIZCTEOSA-N -1 3 407.850 2.526 50 0 HFAAHM O=C(CSc1nc(-c2ccccc2)nc2cc(=O)[n-]n21)NCCCc1ccccc1 ZINC000021537394 568712265 /nfs/dbraw/zinc/71/22/65/568712265.db2.gz SQOXMIQEMQDGFV-UHFFFAOYSA-N -1 3 419.510 2.926 50 0 HFAAHM Cc1nc2sc3c(c2c(=O)n1[N-]C(=O)c1cc(C(F)(F)F)nn1C)CCCC3 ZINC000002780442 568808568 /nfs/dbraw/zinc/80/85/68/568808568.db2.gz DQDYAPAUMQQMDY-UHFFFAOYSA-N -1 3 411.409 2.781 50 0 HFAAHM O=S(=O)([N-]CCN1CCN(c2ccccc2F)CC1)c1ccc(Cl)s1 ZINC000056997685 568822759 /nfs/dbraw/zinc/82/27/59/568822759.db2.gz TZUMYASZGMWBPZ-UHFFFAOYSA-N -1 3 403.932 2.641 50 0 HFAAHM COC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)N[C@@H](C)c1ccc2ccccc2c1 ZINC000031618007 568836978 /nfs/dbraw/zinc/83/69/78/568836978.db2.gz NKBLLOOWRVLDPI-LBPRGKRZSA-N -1 3 411.483 2.988 50 0 HFAAHM COC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000004070239 568881850 /nfs/dbraw/zinc/88/18/50/568881850.db2.gz ZRZGFSOSNVJJOS-QGZVFWFLSA-N -1 3 405.410 2.860 50 0 HFAAHM CCCN1C[C@@H]([N-]S(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)CC1=O ZINC000670447668 568917142 /nfs/dbraw/zinc/91/71/42/568917142.db2.gz YYRXQURKFFSGDU-JTQLQIEISA-N -1 3 423.438 2.711 50 0 HFAAHM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c(F)cc1F ZINC000012740371 568928586 /nfs/dbraw/zinc/92/85/86/568928586.db2.gz MQVPOCJAVVTQNP-UHFFFAOYSA-N -1 3 414.386 2.519 50 0 HFAAHM O=S(=O)([N-]Cc1n[nH]c2c1CCCCC2)c1ccc(-c2nnc(C3CC3)o2)o1 ZINC000670459163 568947128 /nfs/dbraw/zinc/94/71/28/568947128.db2.gz XYAOEPCRCSFDNK-UHFFFAOYSA-N -1 3 403.464 2.678 50 0 HFAAHM C[C@@]([N-]S(=O)(=O)c1ccc(OC(F)F)c(Cl)c1)(C(N)=O)c1ccccc1 ZINC000084656424 568954763 /nfs/dbraw/zinc/95/47/63/568954763.db2.gz WSOFGGCPOWXQFF-INIZCTEOSA-N -1 3 404.822 2.620 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1ccccc1N(Cc1ccc(C)cc1)C2=O ZINC000015671376 568961802 /nfs/dbraw/zinc/96/18/02/568961802.db2.gz VAAPMLKANJXVKF-OAQYLSRUSA-N -1 3 408.483 2.697 50 0 HFAAHM O=C(CSc1nc2c(nc[n-]c2=O)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 ZINC000085703945 569007287 /nfs/dbraw/zinc/00/72/87/569007287.db2.gz JNNNPIMKWAXPRL-UHFFFAOYSA-N -1 3 421.438 2.568 50 0 HFAAHM CN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)COc1cccc(Br)c1 ZINC000012858002 569011310 /nfs/dbraw/zinc/01/13/10/569011310.db2.gz ICHRDERSGQLFFA-UHFFFAOYSA-N -1 3 408.277 2.785 50 0 HFAAHM C[C@@H](OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)C(=O)c1ccc(C(C)(C)C)cc1 ZINC000012895747 569020255 /nfs/dbraw/zinc/02/02/55/569020255.db2.gz JUNDECZWZKCJKK-CQSZACIVSA-N -1 3 408.454 2.802 50 0 HFAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)nc(CCN2CCOCC2)n3C)cc1 ZINC000035895179 569065168 /nfs/dbraw/zinc/06/51/68/569065168.db2.gz XZLFZNHBLXPCBC-UHFFFAOYSA-N -1 3 414.531 2.557 50 0 HFAAHM O=C(c1c[nH]c(=O)cc1[O-])N1CC[C@]2(C1)CCCN(CCCc1ccccc1)C2=O ZINC000426548969 569073418 /nfs/dbraw/zinc/07/34/18/569073418.db2.gz ZVNMEMIVCNXMSG-QHCPKHFHSA-N -1 3 409.486 2.580 50 0 HFAAHM CCCN(Cc1nc(=O)c2c(-c3ccc(OC)cc3)csc2[n-]1)C[C@H](O)COC ZINC000036207873 569109592 /nfs/dbraw/zinc/10/95/92/569109592.db2.gz IHPAXPXNFWUQKJ-HNNXBMFYSA-N -1 3 417.531 2.880 50 0 HFAAHM Cc1oc(C[N-]S(=O)(=O)c2ccc3c(c2)CCCC3)nc1C(=O)N1CCCC1 ZINC000065293700 569218425 /nfs/dbraw/zinc/21/84/25/569218425.db2.gz RVKFEPSNTGJCLW-UHFFFAOYSA-N -1 3 403.504 2.576 50 0 HFAAHM O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)NCCc1cccs1 ZINC000007286821 569231957 /nfs/dbraw/zinc/23/19/57/569231957.db2.gz SNUSXZIYKSOCKJ-UHFFFAOYSA-N -1 3 411.512 2.621 50 0 HFAAHM COc1ccc(CNS(=O)(=O)c2csc(C(=O)[N-]c3cc(C)on3)c2)cc1 ZINC000006681823 569280042 /nfs/dbraw/zinc/28/00/42/569280042.db2.gz ZQTOSNWACDKBJQ-UHFFFAOYSA-N -1 3 407.473 2.784 50 0 HFAAHM CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(F)c([N-]S(C)(=O)=O)c1 ZINC000040050924 571144726 /nfs/dbraw/zinc/14/47/26/571144726.db2.gz XVRXZSAYFCXTMS-IBGZPJMESA-N -1 3 421.494 2.519 50 0 HFAAHM Cc1ccc(-c2nnc(CCC(=O)Nc3cccc([C@@]4(C)NC(=O)[N-]C4=O)c3)o2)cc1 ZINC000040111175 571169569 /nfs/dbraw/zinc/16/95/69/571169569.db2.gz URPSJAJFTVCLKY-JOCHJYFZSA-N -1 3 419.441 2.671 50 0 HFAAHM O=c1[nH]c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c(=O)n1-c1cccc(Cl)c1 ZINC000009348052 571250367 /nfs/dbraw/zinc/25/03/67/571250367.db2.gz RMAQUNDUMIIBMU-SFHVURJKSA-N -1 3 408.845 2.601 50 0 biogenic HFAAHM O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c([O-])c1[C@@H]1NCCc2c3ccccc3[nH]c21 ZINC000009348052 571250369 /nfs/dbraw/zinc/25/03/69/571250369.db2.gz RMAQUNDUMIIBMU-SFHVURJKSA-N -1 3 408.845 2.601 50 0 biogenic HFAAHM Cc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1C ZINC000009571106 571268915 /nfs/dbraw/zinc/26/89/15/571268915.db2.gz HKDSLYASUFGHGE-UHFFFAOYSA-N -1 3 411.409 2.776 50 0 HFAAHM O=C([O-])[C@H](CC(=O)Nc1ccc(Cl)cc1)CN1CCN(c2ccccn2)CC1 ZINC000071281634 571290741 /nfs/dbraw/zinc/29/07/41/571290741.db2.gz IUJMSGCQFWNNEN-OAHLLOKOSA-N -1 3 402.882 2.587 50 0 HFAAHM COc1ccc(Cl)cc1C(=O)[N-]n1cnc2c(cnn2-c2ccc(C)cc2)c1=O ZINC000010251489 571298244 /nfs/dbraw/zinc/29/82/44/571298244.db2.gz XCPLRLZWYUPCJO-UHFFFAOYSA-N -1 3 409.833 2.937 50 0 HFAAHM Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc([N-]S(C)(=O)=O)cc2)CC1 ZINC000004742571 132287069 /nfs/dbraw/zinc/28/70/69/132287069.db2.gz ZBXQOTRXSWJKIX-UHFFFAOYSA-N -1 3 407.923 2.982 50 0 HFAAHM CN1CCN(c2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012533815 132362082 /nfs/dbraw/zinc/36/20/82/132362082.db2.gz MHVUCBWDGSSFGS-UHFFFAOYSA-N -1 3 423.922 2.664 50 0 HFAAHM CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)N[C@@H](C)c3ccccn3)cc(C3CC3)nc21 ZINC000045008019 519483961 /nfs/dbraw/zinc/48/39/61/519483961.db2.gz KPPUSSJFKCNIFZ-ZDUSSCGKSA-N -1 3 407.474 2.504 50 0 HFAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)Nc3ccc4c(c3)OCO4)cc(C(C)C)nc21 ZINC000032031691 521614527 /nfs/dbraw/zinc/61/45/27/521614527.db2.gz WGTQYRFVZAJQAS-UHFFFAOYSA-N -1 3 410.430 2.599 50 0 HFAAHM O=C([O-])[C@H](c1c[nH]c2ccccc21)N1CCN(c2ncc(Br)cn2)CC1 ZINC000032088291 526316784 /nfs/dbraw/zinc/31/67/84/526316784.db2.gz WJUCKBQHDQUOKT-INIZCTEOSA-N -1 3 416.279 2.668 50 0 HFAAHM O=C(CSC(=S)N1CCCC1)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000032326293 527008505 /nfs/dbraw/zinc/00/85/05/527008505.db2.gz CWIMREVLIGVEFP-UHFFFAOYSA-N -1 3 407.561 2.683 50 0 HFAAHM COc1ccc(Br)c(OC)c1C(=O)[N-]C(=O)Nc1nc(C)cc(C)n1 ZINC000001031276 557147168 /nfs/dbraw/zinc/14/71/68/557147168.db2.gz SGLDSZOBKQOHAC-UHFFFAOYSA-N -1 3 409.240 2.835 50 0 HFAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(F)cc2)c(C)c1N(C)S(C)(=O)=O ZINC000010386490 557286559 /nfs/dbraw/zinc/28/65/59/557286559.db2.gz NNXXBLDZHUOTGV-UHFFFAOYSA-N -1 3 400.497 2.948 50 0 HFAAHM CCOCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000002072985 557307525 /nfs/dbraw/zinc/30/75/25/557307525.db2.gz CHRXYZTUZJRLMP-MRXNPFEDSA-N -1 3 412.870 2.994 50 0 HFAAHM Cc1cc(=O)[n-]c(SCC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1 ZINC000019874582 558299956 /nfs/dbraw/zinc/29/99/56/558299956.db2.gz RMHSRQZDQRDHNA-UHFFFAOYSA-N -1 3 402.564 2.696 50 0 HFAAHM COc1ccccc1NC(=O)CSc1nc2c(nc[n-]c2=O)n1-c1ccccc1 ZINC000020274980 558353371 /nfs/dbraw/zinc/35/33/71/558353371.db2.gz JGXGFSQFDRVFEK-UHFFFAOYSA-N -1 3 407.455 2.848 50 0 HFAAHM CCCn1c(COC(=O)c2ccc([O-])cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000021938854 558456501 /nfs/dbraw/zinc/45/65/01/558456501.db2.gz MMVTUXQMMJCNBJ-UHFFFAOYSA-N -1 3 417.487 2.759 50 0 HFAAHM Cc1ccc(C([O-])=C2[C@@H](c3ccc4c(c3)OCO4)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013427343 558532578 /nfs/dbraw/zinc/53/25/78/558532578.db2.gz HRMXAWGZWPUXLM-FCEWJHQRSA-N -1 3 422.359 2.828 50 0 HFAAHM COc1ccc(C([O-])=C2[C@H](c3ccccc3OC)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013427383 558532732 /nfs/dbraw/zinc/53/27/32/558532732.db2.gz LGAGAQGJDZRIPH-BXWFABGCSA-N -1 3 424.375 2.808 50 0 HFAAHM CCOC(=O)[C@@H]1CCCCN1Cc1cc(I)c([O-])c(OC)c1 ZINC000023281558 558547562 /nfs/dbraw/zinc/54/75/62/558547562.db2.gz CLGCLSBAHPQTQA-ZDUSSCGKSA-N -1 3 419.259 2.923 50 0 HFAAHM CCN(CC)[C@@H](CNC(=O)c1ccccc1[N-]S(C)(=O)=O)c1cccc(OC)c1 ZINC000024830698 558614768 /nfs/dbraw/zinc/61/47/68/558614768.db2.gz SFZBCKBCWDIGGQ-FQEVSTJZSA-N -1 3 419.547 2.880 50 0 HFAAHM Cc1nc(-c2ccc(NC(=O)NC[C@@H](CC(C)C)N3CCOCC3)cc2)cc(=O)[n-]1 ZINC000072261188 558656184 /nfs/dbraw/zinc/65/61/84/558656184.db2.gz YVTWKCXXOBNWMJ-LJQANCHMSA-N -1 3 413.522 2.614 50 0 HFAAHM Cc1cc(C)cc(OCC[N-]S(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)c1 ZINC000030952886 558746942 /nfs/dbraw/zinc/74/69/42/558746942.db2.gz XFWRPQAMTXYERA-UHFFFAOYSA-N -1 3 410.879 2.759 50 0 HFAAHM CCOC(=O)C[C@H](c1ccc(OC)c(OCC(C)C)c1)c1oc(CO)cc(=O)c1[O-] ZINC000071281990 558764935 /nfs/dbraw/zinc/76/49/35/558764935.db2.gz PYFRYHDOPBKERN-MRXNPFEDSA-N -1 3 420.458 2.966 50 0 HFAAHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3cccc(C)c3)[n-]c2=O)cc1 ZINC000016838798 558808084 /nfs/dbraw/zinc/80/80/84/558808084.db2.gz ZPZIMGXSKXLKRK-UHFFFAOYSA-N -1 3 422.470 2.527 50 0 HFAAHM C[C@H]([N-]S(=O)(=O)c1cc(F)ccc1F)c1cc(F)ccc1N1CCN(C)CC1 ZINC000060358026 558869420 /nfs/dbraw/zinc/86/94/20/558869420.db2.gz FAOJKAWVJNIKBA-ZDUSSCGKSA-N -1 3 413.465 2.895 50 0 HFAAHM Cc1nc(-c2ccncc2)[n-]c(=O)c1CCC(=O)N1CCN(c2ccccc2F)CC1 ZINC000058014914 558895270 /nfs/dbraw/zinc/89/52/70/558895270.db2.gz BOLYXMWGNGUUAJ-UHFFFAOYSA-N -1 3 421.476 2.561 50 0 HFAAHM Cc1cc(Cl)c(C)c(S(=O)(=O)[N-][C@H](Cc2ccccc2)C(N)=O)c1Cl ZINC000058365314 558922144 /nfs/dbraw/zinc/92/21/44/558922144.db2.gz ODTDVESPXBFKQS-CQSZACIVSA-N -1 3 401.315 2.985 50 0 HFAAHM CCc1c(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)[nH]c(C)c1C(C)=O ZINC000059368156 558934581 /nfs/dbraw/zinc/93/45/81/558934581.db2.gz GVDSNTYLWUURML-UHFFFAOYSA-N -1 3 423.560 2.733 50 0 HFAAHM O=C([O-])c1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc(F)c1Cl ZINC000097019360 558987821 /nfs/dbraw/zinc/98/78/21/558987821.db2.gz FTGRNAYMQAYLLL-UHFFFAOYSA-N -1 3 404.891 2.816 50 0 HFAAHM O=c1[n-]c(-c2ccccc2)nc2c1CCN(S(=O)(=O)c1cccc3cccnc31)C2 ZINC000097096525 558992074 /nfs/dbraw/zinc/99/20/74/558992074.db2.gz KKKVYCMNKNPQCP-UHFFFAOYSA-N -1 3 418.478 2.732 50 0 HFAAHM CC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000100573251 559136776 /nfs/dbraw/zinc/13/67/76/559136776.db2.gz CPPNKJORYDIDHX-NVXWUHKLSA-N -1 3 412.243 2.772 50 0 HFAAHM Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000011906029 559266638 /nfs/dbraw/zinc/26/66/38/559266638.db2.gz PLXCIBQOGOJULQ-UHFFFAOYSA-N -1 3 414.892 2.516 50 0 HFAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000003317764 560592222 /nfs/dbraw/zinc/59/22/22/560592222.db2.gz ZACHAAPEXMYJPQ-UHFFFAOYSA-N -1 3 401.422 2.908 50 0 HFAAHM COc1ccccc1N1C(=O)[C@@H]2C(c3ccc(Br)cc3)=NOC2=C1[O-] ZINC000100862063 560760397 /nfs/dbraw/zinc/76/03/97/560760397.db2.gz KYZPXRYVJLYDBS-ZBFHGGJFSA-N -1 3 401.216 2.750 50 0 HFAAHM C[C@@H](NC(=O)CC[N-]S(=O)(=O)c1ccccc1F)c1ccc(-n2ccnc2)cc1 ZINC000018048130 560774053 /nfs/dbraw/zinc/77/40/53/560774053.db2.gz KAJTUQAMMGGYTF-OAHLLOKOSA-N -1 3 416.478 2.557 50 0 HFAAHM COc1ccc(NCc2cc(=O)n3nc(NCc4ccc(C)cc4)[n-]c3n2)c(OC)c1 ZINC000101796083 560801500 /nfs/dbraw/zinc/80/15/00/560801500.db2.gz MCGOWXAXIFZYEV-UHFFFAOYSA-N -1 3 420.473 2.967 50 0 HFAAHM CN1CCN(C(=O)c2nnsc2[N-]C(=O)Nc2ccc(Cl)cc2Cl)CC1 ZINC000025186006 560891360 /nfs/dbraw/zinc/89/13/60/560891360.db2.gz WASRLCLERUHINA-UHFFFAOYSA-N -1 3 415.306 2.877 50 0 HFAAHM CS(=O)(=O)[N-]c1ccccc1NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000024885827 568514341 /nfs/dbraw/zinc/51/43/41/568514341.db2.gz QHVJMUVXXRAXOB-UHFFFAOYSA-N -1 3 419.478 2.688 50 0 HFAAHM CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccccc1)c2=O ZINC000020102481 568587858 /nfs/dbraw/zinc/58/78/58/568587858.db2.gz FRDJGZHISRXNNQ-SFHVURJKSA-N -1 3 422.554 2.948 50 0 HFAAHM CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)NCc1ccc(-c2nnn[n-]2)cc1 ZINC000095389751 568603947 /nfs/dbraw/zinc/60/39/47/568603947.db2.gz SOYOFPAELVEWEQ-UHFFFAOYSA-N -1 3 402.462 3.000 50 0 HFAAHM CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)NCc1ccc(-c2nn[n-]n2)cc1 ZINC000095389751 568603949 /nfs/dbraw/zinc/60/39/49/568603949.db2.gz SOYOFPAELVEWEQ-UHFFFAOYSA-N -1 3 402.462 3.000 50 0 HFAAHM Cc1ccc(Cl)cc1-n1c(=O)[nH]c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c1=O ZINC000020610515 568636933 /nfs/dbraw/zinc/63/69/33/568636933.db2.gz OHAUJTAZALKERH-IBGZPJMESA-N -1 3 422.872 2.910 50 0 biogenic HFAAHM Cc1ccc(Cl)cc1-n1c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000020610515 568636935 /nfs/dbraw/zinc/63/69/35/568636935.db2.gz OHAUJTAZALKERH-IBGZPJMESA-N -1 3 422.872 2.910 50 0 biogenic HFAAHM COc1ccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(C)=O)c(OC)c1 ZINC000225517089 568645906 /nfs/dbraw/zinc/64/59/06/568645906.db2.gz VJUJSARBHCXGSN-IBGZPJMESA-N -1 3 417.487 2.773 50 0 HFAAHM COc1ccc(C(=O)CNC(=O)COc2cc([O-])c3c(c2)OC(C)(C)CC3=O)cc1 ZINC000096114288 568693893 /nfs/dbraw/zinc/69/38/93/568693893.db2.gz ZUYYVGYPCILRFD-UHFFFAOYSA-N -1 3 413.426 2.523 50 0 biogenic HFAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)NCCc3nc4ccccc4[nH]3)cc2O1 ZINC000096115308 568695023 /nfs/dbraw/zinc/69/50/23/568695023.db2.gz YUBQKEIBPPYTQF-UHFFFAOYSA-N -1 3 409.442 2.750 50 0 biogenic HFAAHM CCN1CCN(c2nc3c(c(=O)[n-]2)[C@@H](c2ccc(Cl)cc2F)CC(=O)N3)CC1 ZINC000670416087 568767354 /nfs/dbraw/zinc/76/73/54/568767354.db2.gz JCGQYDBWANSUDW-CYBMUJFWSA-N -1 3 405.861 2.591 50 0 HFAAHM Cc1ccc([C@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)N2CCN(C)CC2)cc1 ZINC000022582618 568770679 /nfs/dbraw/zinc/77/06/79/568770679.db2.gz UHUULVBBNACXSF-IBGZPJMESA-N -1 3 409.502 2.540 50 0 HFAAHM Cc1nnc(NC(=O)CSc2nc3c(cnn3-c3ccc(C)cc3)c(=O)[n-]2)s1 ZINC000002717938 568802569 /nfs/dbraw/zinc/80/25/69/568802569.db2.gz CQTFPDGPPSFODA-UHFFFAOYSA-N -1 3 413.488 2.720 50 0 HFAAHM COc1ccc(C2C=C(C(=O)N=c3cc(C)[n-]n3[C@H]3CCS(=O)(=O)C3)N=N2)cc1 ZINC000334159304 568863347 /nfs/dbraw/zinc/86/33/47/568863347.db2.gz XIWRGKJGIKIDHI-KWULPRMISA-N -1 3 415.475 2.628 50 0 HFAAHM COc1ccc(-c2cc(C[N-]S(=O)(=O)c3cc(OC)ccc3OC)on2)cc1 ZINC000001398139 568925817 /nfs/dbraw/zinc/92/58/17/568925817.db2.gz MLZVALQWUBJLOY-UHFFFAOYSA-N -1 3 404.444 2.846 50 0 HFAAHM Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)c1cc(C)nc2c1c(=O)[n-]c(=O)n2C ZINC000670450943 568926899 /nfs/dbraw/zinc/92/68/99/568926899.db2.gz XSVBYAIIGMVXQT-HNNXBMFYSA-N -1 3 408.458 2.683 50 0 HFAAHM CCOc1ccccc1N1C[C@H](C(=O)Nc2n[n-]c(-c3ccccc3OC)n2)CC1=O ZINC000059403643 568952864 /nfs/dbraw/zinc/95/28/64/568952864.db2.gz IFVGMHXSOYUHGB-CQSZACIVSA-N -1 3 421.457 2.871 50 0 HFAAHM O=S(=O)([N-]C[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1cccs1 ZINC000008023163 568968968 /nfs/dbraw/zinc/96/89/68/568968968.db2.gz XSKCJGJAMVSFRR-INIZCTEOSA-N -1 3 408.526 2.637 50 0 HFAAHM COc1ccc([C@@H]2CCCCCN2C(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1 ZINC000008394511 568998791 /nfs/dbraw/zinc/99/87/91/568998791.db2.gz UAPXYAXJASXNIU-FQEVSTJZSA-N -1 3 407.470 2.842 50 0 HFAAHM COc1ccc(OC)c(C[N-]S(=O)(=O)c2cc(C(=O)N3CCCCC3)cs2)c1 ZINC000035405235 569035813 /nfs/dbraw/zinc/03/58/13/569035813.db2.gz XUIZDMAKGIKKCR-UHFFFAOYSA-N -1 3 424.544 2.870 50 0 HFAAHM O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1NC=C[C@@]1([O-])C(F)(F)F ZINC000006317282 569040330 /nfs/dbraw/zinc/04/03/30/569040330.db2.gz KUQNOGGMRWLPSE-LLVKDONJSA-N -1 3 404.698 2.902 50 0 HFAAHM O=S(=O)([N-]C[C@@]1(O)CCc2ccccc2C1)c1ccc(Br)s1 ZINC000090611561 569042805 /nfs/dbraw/zinc/04/28/05/569042805.db2.gz KUBYYEUTWLYXDF-OAHLLOKOSA-N -1 3 402.335 2.709 50 0 HFAAHM O=C(c1ccccc1[O-])N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 ZINC000012985980 569047795 /nfs/dbraw/zinc/04/77/95/569047795.db2.gz MDWJPLJMTNQMRQ-UHFFFAOYSA-N -1 3 415.298 2.846 50 0 HFAAHM CN(Cc1nc2ccsc2c(=O)[n-]1)S(=O)(=O)c1ccc(Br)s1 ZINC000013009418 569050052 /nfs/dbraw/zinc/05/00/52/569050052.db2.gz LYYAROVZDYXKKC-UHFFFAOYSA-N -1 3 420.335 2.629 50 0 HFAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)c(C(=O)[O-])c2)CC1 ZINC000064461944 569063115 /nfs/dbraw/zinc/06/31/15/569063115.db2.gz YXGVUTNHQUQDEQ-UHFFFAOYSA-N -1 3 417.531 2.944 50 0 HFAAHM Cc1ncc(C(=O)N2CC[C@@]3(C2)CCCN(CCCc2ccccc2)C3=O)c(=O)[n-]1 ZINC000426518294 569073296 /nfs/dbraw/zinc/07/32/96/569073296.db2.gz ITHPIHFJXCYJIW-HSZRJFAPSA-N -1 3 408.502 2.578 50 0 HFAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2O1 ZINC000006624580 569075582 /nfs/dbraw/zinc/07/55/82/569075582.db2.gz WRBLKZLWSZZXDF-UHFFFAOYSA-N -1 3 410.470 2.864 50 0 biogenic HFAAHM CCOC(=O)C1CCN(Cc2nc(=O)c3c(C)c(C(=O)OC(C)C)sc3[n-]2)CC1 ZINC000036204316 569109401 /nfs/dbraw/zinc/10/94/01/569109401.db2.gz KPZLRBZTGUBHAA-UHFFFAOYSA-N -1 3 421.519 2.633 50 0 HFAAHM Cc1nc2sccn2c(=O)c1S(=O)(=O)[N-]c1ccc(CN2CCCCC2)cc1 ZINC000006784658 569121057 /nfs/dbraw/zinc/12/10/57/569121057.db2.gz XALVQJKASAVNAE-UHFFFAOYSA-N -1 3 418.544 2.851 50 0 HFAAHM CCS(=O)(=O)N1CCC[C@@H]1c1nnc(C(=O)[N-]c2ccc(F)c(F)c2)s1 ZINC000064941291 569124941 /nfs/dbraw/zinc/12/49/41/569124941.db2.gz QFLZCRUNYCJXPY-GFCCVEGCSA-N -1 3 402.448 2.555 50 0 HFAAHM O=C([N-]c1ccc(F)cc1F)c1nnc(CNS(=O)(=O)Cc2ccccc2)s1 ZINC000064991812 569148180 /nfs/dbraw/zinc/14/81/80/569148180.db2.gz NWPWLQZKNMUKMZ-UHFFFAOYSA-N -1 3 424.454 2.688 50 0 HFAAHM CC(C)CC[N-]S(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCCC3)o2)cs1 ZINC000065098960 569177238 /nfs/dbraw/zinc/17/72/38/569177238.db2.gz IPFGQQNODVEADI-UHFFFAOYSA-N -1 3 412.537 2.749 50 0 HFAAHM O=C([C@@H]1CCCO1)N1CCc2ccc([N-]S(=O)(=O)Cc3ccccc3F)cc21 ZINC000013696815 569257036 /nfs/dbraw/zinc/25/70/36/569257036.db2.gz SHNPTCPHQGWGEH-IBGZPJMESA-N -1 3 404.463 2.836 50 0 HFAAHM CN(CC(=O)[N-]c1cc(-c2nccn2C)no1)C(=O)c1ccc(Br)s1 ZINC000089761491 569263506 /nfs/dbraw/zinc/26/35/06/569263506.db2.gz QNXKUQLPMODPPE-UHFFFAOYSA-N -1 3 424.280 2.610 50 0 HFAAHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1nc2ccccc2n1C ZINC000007674626 569300166 /nfs/dbraw/zinc/30/01/66/569300166.db2.gz PNAWGOCAWBLIHL-UHFFFAOYSA-N -1 3 410.293 2.823 50 0 HFAAHM NC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1oc(CN2CCCCC2)cc(=O)c1[O-] ZINC000252501540 569387777 /nfs/dbraw/zinc/38/77/77/569387777.db2.gz UHDRWYCWSHGTIG-INIZCTEOSA-N -1 3 422.428 2.940 50 0 HFAAHM CC(=O)NCc1ccc(-c2csc([N-]C(=O)c3nc4nccc(C)n4n3)n2)s1 ZINC000012999395 569406440 /nfs/dbraw/zinc/40/64/40/569406440.db2.gz HVYMGMQOZYXKJR-UHFFFAOYSA-N -1 3 413.488 2.506 50 0 HFAAHM COc1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)[N-]CC(F)(F)F)c2)c1 ZINC000009283190 571244856 /nfs/dbraw/zinc/24/48/56/571244856.db2.gz BNQHZXGBVQPMPM-UHFFFAOYSA-N -1 3 418.393 2.797 50 0 HFAAHM CCCNC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1 ZINC000009742335 571283546 /nfs/dbraw/zinc/28/35/46/571283546.db2.gz PBOSDMKXVOHKMY-CYBMUJFWSA-N -1 3 423.922 2.785 50 0 HFAAHM CCCNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1 ZINC000009742344 571283569 /nfs/dbraw/zinc/28/35/69/571283569.db2.gz PBOSDMKXVOHKMY-ZDUSSCGKSA-N -1 3 423.922 2.785 50 0 HFAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCOc1ccc(-c2ccc(F)cc2)nn1 ZINC000009852867 571288373 /nfs/dbraw/zinc/28/83/73/571288373.db2.gz IWDYEFOWPQATFD-UHFFFAOYSA-N -1 3 421.425 2.788 50 0 HFAAHM Cn1ccnc1[C@H](NC(=O)c1ccc([N-]S(C)(=O)=O)cc1)c1ccc(Cl)cc1 ZINC000010393171 571301984 /nfs/dbraw/zinc/30/19/84/571301984.db2.gz ZISQEKIMUXILEF-QGZVFWFLSA-N -1 3 418.906 2.964 50 0 HFAAHM O=c1n(CC[N-]S(=O)(=O)c2ccc(Cl)s2)nc(C2CC2)n1-c1ccccc1 ZINC000077198170 571312672 /nfs/dbraw/zinc/31/26/72/571312672.db2.gz JUASNLCHTDGSOG-UHFFFAOYSA-N -1 3 424.935 2.605 50 0 HFAAHM O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1nc[n-]n1 ZINC000005448675 132305826 /nfs/dbraw/zinc/30/58/26/132305826.db2.gz CTFXORHFNIBJEZ-UHFFFAOYSA-N -1 3 410.865 2.673 50 0 HFAAHM COc1cc(S(=O)(=O)[N-]CCc2ccccc2)c(OC)cc1Br ZINC000000887319 557111459 /nfs/dbraw/zinc/11/14/59/557111459.db2.gz UTRGANQIGFOJSG-UHFFFAOYSA-N -1 3 400.294 2.987 50 0 HFAAHM COc1ccc(OC[C@@H](O)C[N-]S(=O)(=O)c2ccc(-c3ccccn3)s2)cc1 ZINC000001032929 557148177 /nfs/dbraw/zinc/14/81/77/557148177.db2.gz WZNJEKBSJALXQK-AWEZNQCLSA-N -1 3 420.512 2.537 50 0 HFAAHM CCN(c1ccc([C@]([O-])(C(=O)OC)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000002900752 557424593 /nfs/dbraw/zinc/42/45/93/557424593.db2.gz OEESGKMREZFWLR-KRWDZBQOSA-N -1 3 417.405 2.825 50 0 HFAAHM O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)Nc1ccc2c(c1)OCO2 ZINC000002717769 557750786 /nfs/dbraw/zinc/75/07/86/557750786.db2.gz GOQAILZPVQAUIB-UHFFFAOYSA-N -1 3 421.438 2.981 50 0 HFAAHM COC(=O)c1[n-]n(-c2ccccc2Cl)c2c(O)n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000008439545 557789397 /nfs/dbraw/zinc/78/93/97/557789397.db2.gz BNFAIQBZXQFKSK-GOEBONIOSA-N -1 3 418.236 2.901 50 0 HFAAHM COc1ccc(OC)c([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)c1 ZINC000009090481 557823001 /nfs/dbraw/zinc/82/30/01/557823001.db2.gz ZVFKOTDNFKCGQE-BXWFABGCSA-N -1 3 424.375 2.808 50 0 HFAAHM CCc1cc(-c2n[nH]cc2-c2nc(C)cs2)c([O-])cc1O[C@H](C)C(=O)NCCO ZINC000009242373 557832434 /nfs/dbraw/zinc/83/24/34/557832434.db2.gz VUQGYUOBAQQVKK-GFCCVEGCSA-N -1 3 416.503 2.652 50 0 HFAAHM Cc1ccc(NC(=O)CSc2nc3c(nc[n-]c3=O)n2C[C@H]2CCCO2)c(C)c1 ZINC000020357024 558357401 /nfs/dbraw/zinc/35/74/01/558357401.db2.gz RQSCEDKFGKHBRE-CQSZACIVSA-N -1 3 413.503 2.646 50 0 HFAAHM Cc1cc(C)n2c(CCC[N-]S(=O)(=O)c3cc(Cl)ccc3Cl)nnc2n1 ZINC000012409577 558400034 /nfs/dbraw/zinc/40/00/34/558400034.db2.gz LHAPULCHKAEDAO-UHFFFAOYSA-N -1 3 414.318 2.959 50 0 HFAAHM O=C(COc1ccc(Cl)cc1Cl)[N-]N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C1=O)C31CC1 ZINC000012428499 558403756 /nfs/dbraw/zinc/40/37/56/558403756.db2.gz CSMNFMIBTISMIE-CJXOWJITSA-N -1 3 407.253 2.601 50 0 HFAAHM CSc1nc(C)c(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)[n-]1 ZINC000022009999 558457552 /nfs/dbraw/zinc/45/75/52/558457552.db2.gz OQRCAFOGULEUCD-UHFFFAOYSA-N -1 3 400.548 2.514 50 0 HFAAHM O=C(CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)Nc1ccccc1N1CCCC1 ZINC000022741470 558507067 /nfs/dbraw/zinc/50/70/67/558507067.db2.gz UUUCXGCKTOXCEN-UHFFFAOYSA-N -1 3 409.458 2.872 50 0 HFAAHM Cc1cccc(-n2nnnc2S[C@@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)c1 ZINC000023223062 558543253 /nfs/dbraw/zinc/54/32/53/558543253.db2.gz ACDHZQCIPSWQPD-ZDUSSCGKSA-N -1 3 417.516 2.706 50 0 HFAAHM CCCCNC(=O)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000004434852 558558133 /nfs/dbraw/zinc/55/81/33/558558133.db2.gz ZDPKFMDPGLEQED-INIZCTEOSA-N -1 3 404.517 2.627 50 0 HFAAHM CC[C@@]1(C)NC(=O)N([N-]C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)C1=O ZINC000014111758 558620957 /nfs/dbraw/zinc/62/09/57/558620957.db2.gz VZHGEEUTLMMZQV-JOCHJYFZSA-N -1 3 403.442 2.905 50 0 HFAAHM O=C(c1ccccc1[O-])N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000014198683 558634739 /nfs/dbraw/zinc/63/47/39/558634739.db2.gz XFFUJANAQJOCLS-UHFFFAOYSA-N -1 3 415.298 2.846 50 0 HFAAHM CN(C(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)C1CCS(=O)CC1 ZINC000072297889 558750403 /nfs/dbraw/zinc/75/04/03/558750403.db2.gz ADWSSBHCZUQTPB-UHFFFAOYSA-N -1 3 424.519 2.610 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCCS3(=O)=O)cc2)cc1Cl ZINC000072313408 558840347 /nfs/dbraw/zinc/84/03/47/558840347.db2.gz OISIIXMSMDAXMS-UHFFFAOYSA-N -1 3 400.909 2.989 50 0 HFAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)CC)[C@H](c2ccccc2)C1 ZINC000072314469 558846566 /nfs/dbraw/zinc/84/65/66/558846566.db2.gz UJGYZNMGUMFVAF-IBGZPJMESA-N -1 3 421.544 2.949 50 0 HFAAHM C[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1ccccc1[O-] ZINC000072406491 558987270 /nfs/dbraw/zinc/98/72/70/558987270.db2.gz KKDFJOBTIHDFNP-AWEZNQCLSA-N -1 3 402.882 2.904 50 0 HFAAHM COC(=O)C1CCN([C@@H](c2sc3nc(C)nn3c2[O-])c2ccc(OC)cc2)CC1 ZINC000023157267 559022238 /nfs/dbraw/zinc/02/22/38/559022238.db2.gz VXLYNYFRSVQFLK-MRXNPFEDSA-N -1 3 416.503 2.788 50 0 HFAAHM COC(=O)C1CCN([C@H](c2sc3nc(C)nn3c2[O-])c2ccc(OC)cc2)CC1 ZINC000023157264 559022265 /nfs/dbraw/zinc/02/22/65/559022265.db2.gz VXLYNYFRSVQFLK-INIZCTEOSA-N -1 3 416.503 2.788 50 0 HFAAHM CCc1cccc(NC(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)c1 ZINC000092046075 559075331 /nfs/dbraw/zinc/07/53/31/559075331.db2.gz CEBNBXQAUUQVFB-QUCCMNQESA-N -1 3 402.539 2.584 50 0 HFAAHM C[N-]S(=O)(=O)c1cc(C(=O)NCc2nc(-c3ccccc3F)cs2)c(C)o1 ZINC000408514922 559213066 /nfs/dbraw/zinc/21/30/66/559213066.db2.gz BYTVQXJSAQIOIU-UHFFFAOYSA-N -1 3 409.464 2.689 50 0 HFAAHM CCOc1c(Cl)cc(C(=O)[N-]N2C(=O)NC3(CCC(C)CC3)C2=O)cc1OC ZINC000018022998 560771857 /nfs/dbraw/zinc/77/18/57/560771857.db2.gz BWKHPNNBVMJSNY-UHFFFAOYSA-N -1 3 409.870 2.893 50 0 HFAAHM C[C@H](NC(=O)CC[N-]S(=O)(=O)c1ccccc1F)c1ccc(-n2ccnc2)cc1 ZINC000018048131 560774075 /nfs/dbraw/zinc/77/40/75/560774075.db2.gz KAJTUQAMMGGYTF-HNNXBMFYSA-N -1 3 416.478 2.557 50 0 HFAAHM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCCN3CC=CC3)c2)cc1F ZINC000101282467 560790515 /nfs/dbraw/zinc/79/05/15/560790515.db2.gz HXXAZFHXBHUHRJ-UHFFFAOYSA-N -1 3 403.479 2.537 50 0 HFAAHM CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1Br)CC(=O)N2 ZINC000046073882 568426600 /nfs/dbraw/zinc/42/66/00/568426600.db2.gz XCNBZJACCOCSRO-MRVPVSSYSA-N -1 3 423.292 2.709 50 0 HFAAHM O=C([N-]c1nnc(-c2ccno2)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000012234431 568454979 /nfs/dbraw/zinc/45/49/79/568454979.db2.gz GUFONIQLSPHJQM-UHFFFAOYSA-N -1 3 417.447 2.542 50 0 HFAAHM CC(C)c1nc(S(=O)(=O)[N-]CC(O)(c2cccs2)c2cccs2)cn1C ZINC000390826771 568591200 /nfs/dbraw/zinc/59/12/00/568591200.db2.gz BVKABERAXFVCJF-UHFFFAOYSA-N -1 3 411.574 2.881 50 0 HFAAHM Cc1ccc(Cl)cc1-n1c(=O)[nH]c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c1=O ZINC000020610517 568637034 /nfs/dbraw/zinc/63/70/34/568637034.db2.gz OHAUJTAZALKERH-LJQANCHMSA-N -1 3 422.872 2.910 50 0 biogenic HFAAHM Cc1ccc(Cl)cc1-n1c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000020610517 568637038 /nfs/dbraw/zinc/63/70/38/568637038.db2.gz OHAUJTAZALKERH-LJQANCHMSA-N -1 3 422.872 2.910 50 0 biogenic HFAAHM CS(=O)(=O)[N-]c1c[nH]nc1[C@H]1CCCN(Cc2c[nH]nc2-c2ccccc2)C1 ZINC000096000083 568680816 /nfs/dbraw/zinc/68/08/16/568680816.db2.gz XREJUWSEYXXXLM-HNNXBMFYSA-N -1 3 400.508 2.551 50 0 HFAAHM Cc1cc(=O)c([O-])c([C@H](CC(=O)N2CCOCC2)c2cccc(OC(F)F)c2)o1 ZINC000096232270 568708158 /nfs/dbraw/zinc/70/81/58/568708158.db2.gz ATNBKYCRFVJQON-OAHLLOKOSA-N -1 3 409.385 2.636 50 0 HFAAHM CN(Cc1ccccc1)C(=O)CSc1nc(-c2ccccc2)nc2cc(=O)[n-]n21 ZINC000021537140 568712084 /nfs/dbraw/zinc/71/20/84/568712084.db2.gz AAZBVRUVEVAAQW-UHFFFAOYSA-N -1 3 405.483 2.835 50 0 HFAAHM COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(C)cc2)ccc1O ZINC000238899668 568727158 /nfs/dbraw/zinc/72/71/58/568727158.db2.gz HAOXMWGSLQOXDJ-GJYPPUQNSA-N -1 3 424.375 2.813 50 0 HFAAHM CN1CCc2cc([C@H](O)C[N-]S(=O)(=O)c3ccc(Br)s3)ccc21 ZINC000096362782 568739365 /nfs/dbraw/zinc/73/93/65/568739365.db2.gz KBIRXSFRWBZQQR-CYBMUJFWSA-N -1 3 417.350 2.515 50 0 HFAAHM CCOC(=O)C1CCN([C@H](c2sc3ncnn3c2[O-])c2cccc(OC)c2)CC1 ZINC000022609800 568771999 /nfs/dbraw/zinc/77/19/99/568771999.db2.gz PJOMQCVDSCLBEI-INIZCTEOSA-N -1 3 416.503 2.870 50 0 HFAAHM Cc1nc(C)c(CCC(=O)NC[C@@H](C)c2nc3ccccc3n2C(F)F)c(=O)[n-]1 ZINC000012601867 568870291 /nfs/dbraw/zinc/87/02/91/568870291.db2.gz MCSOQCBKCVBZGR-LLVKDONJSA-N -1 3 403.433 2.984 50 0 HFAAHM CCOC(=O)[C@]([O-])(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F ZINC000004016957 568933790 /nfs/dbraw/zinc/93/37/90/568933790.db2.gz HEKWIIVKLVYXGB-QGZVFWFLSA-N -1 3 417.405 2.825 50 0 HFAAHM Cc1ccc(-n2ncc3c2nc(SCC(=O)NCc2cccs2)[n-]c3=O)cc1 ZINC000007991082 568967250 /nfs/dbraw/zinc/96/72/50/568967250.db2.gz NHQFIEXCDZQJAR-UHFFFAOYSA-N -1 3 411.512 2.887 50 0 HFAAHM Cc1ccc(NC(=O)[C@H](C)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000012807630 568980296 /nfs/dbraw/zinc/98/02/96/568980296.db2.gz PEGWAIKBAOGEER-HNNXBMFYSA-N -1 3 407.561 2.826 50 0 HFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1ccc2c(c1)OC1(CCCC1)O2 ZINC000008401264 569000812 /nfs/dbraw/zinc/00/08/12/569000812.db2.gz OVKTVPPOOVIGFD-UHFFFAOYSA-N -1 3 407.426 2.760 50 0 HFAAHM C[C@@]1(CSc2ccccc2C(=O)NCc2ccc(Cl)cc2)NC(=O)[N-]C1=O ZINC000008406033 569001438 /nfs/dbraw/zinc/00/14/38/569001438.db2.gz GZOBDSUDSYJUMC-IBGZPJMESA-N -1 3 403.891 2.960 50 0 HFAAHM CCCS(=O)(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc21 ZINC000015781388 569002503 /nfs/dbraw/zinc/00/25/03/569002503.db2.gz MPKNRLJJUWTLIV-UHFFFAOYSA-N -1 3 424.544 2.988 50 0 HFAAHM CN1CCN2c3cccc(Cl)c3C[C@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@@H]2C1 ZINC000227058282 569040009 /nfs/dbraw/zinc/04/00/09/569040009.db2.gz GAPJEHCZNLQGOM-MGPUTAFESA-N -1 3 404.898 2.720 50 0 HFAAHM CN(C)c1ccc([C@@H](O)C[N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000090611881 569043068 /nfs/dbraw/zinc/04/30/68/569043068.db2.gz XJAQMSQZNCABPM-LBPRGKRZSA-N -1 3 405.339 2.589 50 0 HFAAHM CSCC[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCc1cccs1 ZINC000006560522 569065767 /nfs/dbraw/zinc/06/57/67/569065767.db2.gz CXKFLRKKPCBNTQ-AWEZNQCLSA-N -1 3 402.538 2.604 50 0 HFAAHM CCCN(Cc1nc(=O)c2c(-c3ccc(OC)cc3)csc2[n-]1)C[C@@H](O)COC ZINC000036207874 569109855 /nfs/dbraw/zinc/10/98/55/569109855.db2.gz IHPAXPXNFWUQKJ-OAHLLOKOSA-N -1 3 417.531 2.880 50 0 HFAAHM CC(C)C[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1nnc2ccccn21 ZINC000036354480 569148058 /nfs/dbraw/zinc/14/80/58/569148058.db2.gz IRKWGZGILPUHGN-CYBMUJFWSA-N -1 3 402.505 2.800 50 0 HFAAHM Cc1cccc(S(=O)(=O)NCc2nnc(C(=O)[N-]c3ccccc3F)s2)c1 ZINC000064991789 569149181 /nfs/dbraw/zinc/14/91/81/569149181.db2.gz HWIJWCJVTRREOZ-UHFFFAOYSA-N -1 3 406.464 2.716 50 0 HFAAHM CCOC(=O)C1([N-]S(=O)(=O)c2cc(C(=O)OC)ccc2Cl)CCCCC1 ZINC000036397018 569170214 /nfs/dbraw/zinc/17/02/14/569170214.db2.gz VAEWJCLNLJNQMG-UHFFFAOYSA-N -1 3 403.884 2.671 50 0 HFAAHM O=C(c1noc2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc21)N1CCOCC1 ZINC000065115479 569179378 /nfs/dbraw/zinc/17/93/78/569179378.db2.gz QHADNXOLNKIPAS-UHFFFAOYSA-N -1 3 421.862 2.754 50 0 HFAAHM COC(=O)NCCc1ccc(S(=O)(=O)[N-][C@@H](C)c2sc(C)nc2C)s1 ZINC000170606271 569244441 /nfs/dbraw/zinc/24/44/41/569244441.db2.gz VNIKVHUAOBXYHP-JTQLQIEISA-N -1 3 403.551 2.759 50 0 HFAAHM O=C(c1nnc2ccccc2c1[O-])N1CCO[C@H](c2ccc(Br)cc2)C1 ZINC000170625164 569249961 /nfs/dbraw/zinc/24/99/61/569249961.db2.gz CYEWFJBSYURIAM-INIZCTEOSA-N -1 3 414.259 2.899 50 0 HFAAHM CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1n[n-]c(-c2cccs2)n1 ZINC000009954672 569252627 /nfs/dbraw/zinc/25/26/27/569252627.db2.gz QZAXTCIZNGCXIK-GFCCVEGCSA-N -1 3 402.501 2.924 50 0 HFAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCOc1ccc(-c2ccccc2)nn1 ZINC000016960131 569268980 /nfs/dbraw/zinc/26/89/80/569268980.db2.gz XBSFKLLQXNXAIX-UHFFFAOYSA-N -1 3 403.435 2.649 50 0 HFAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1S(=O)(=O)N(C)C ZINC000007725782 569303265 /nfs/dbraw/zinc/30/32/65/569303265.db2.gz WVOZCIQIUNFGBG-UHFFFAOYSA-N -1 3 412.533 2.753 50 0 HFAAHM Cc1c([O-])ccc2c(COC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)cc(=O)oc12 ZINC000007806678 569311828 /nfs/dbraw/zinc/31/18/28/569311828.db2.gz MMMQYLCHIJBKBV-GFCCVEGCSA-N -1 3 407.378 2.535 50 0 HFAAHM CCCN1CCc2nc(SCC(=O)Nc3cc(C)ccc3OC)[n-]c(=O)c2C1 ZINC000067291875 571068375 /nfs/dbraw/zinc/06/83/75/571068375.db2.gz LBBYVQIKDHQJDV-UHFFFAOYSA-N -1 3 402.520 2.998 50 0 HFAAHM CSCc1nc(=O)c2c(C)c(C(=O)NCc3ccc4c(c3)OCO4)sc2[n-]1 ZINC000008548685 571077543 /nfs/dbraw/zinc/07/75/43/571077543.db2.gz DAZYYJCUMJQDML-UHFFFAOYSA-N -1 3 403.485 2.815 50 0 HFAAHM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2S(C)(=O)=O ZINC000008600928 571090325 /nfs/dbraw/zinc/09/03/25/571090325.db2.gz FLRZCWCIRVYWGI-UHFFFAOYSA-N -1 3 400.909 2.771 50 0 HFAAHM O=C1N[C@@]2(CCc3ccccc32)C(=O)N1Cc1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000008935798 571163620 /nfs/dbraw/zinc/16/36/20/571163620.db2.gz GMBGWZAFAJNZCH-JOCHJYFZSA-N -1 3 420.494 2.757 50 0 HFAAHM O=C1N[C@]2(CCc3ccccc32)C(=O)N1Cc1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000008935793 571163667 /nfs/dbraw/zinc/16/36/67/571163667.db2.gz GMBGWZAFAJNZCH-QFIPXVFZSA-N -1 3 420.494 2.757 50 0 HFAAHM Cc1nc(-c2ccccn2)sc1C(=O)Nc1cccc([C@]2(C)NC(=O)[N-]C2=O)c1 ZINC000040111153 571169544 /nfs/dbraw/zinc/16/95/44/571169544.db2.gz DTAQGMPIFMUJMQ-FQEVSTJZSA-N -1 3 407.455 2.820 50 0 HFAAHM Cc1c([O-])ccc2c(COC(=O)c3ccc4c(c3)nc3n(c4=O)CCC3)cc(=O)oc12 ZINC000040159284 571205425 /nfs/dbraw/zinc/20/54/25/571205425.db2.gz VZGQXKMKZJKEGV-UHFFFAOYSA-N -1 3 418.405 2.820 50 0 HFAAHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)c1 ZINC000009668644 571278366 /nfs/dbraw/zinc/27/83/66/571278366.db2.gz HDVUBNUBLFSVCL-IBGZPJMESA-N -1 3 418.515 2.778 50 0 HFAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc(Cl)cc1)CN1CCN(c2ccccn2)CC1 ZINC000071281636 571290758 /nfs/dbraw/zinc/29/07/58/571290758.db2.gz IUJMSGCQFWNNEN-HNNXBMFYSA-N -1 3 402.882 2.587 50 0 HFAAHM CCOc1ccccc1C(=O)[N-]n1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O ZINC000010251988 571298163 /nfs/dbraw/zinc/29/81/63/571298163.db2.gz MTJNXNXJZOKTRN-UHFFFAOYSA-N -1 3 403.442 2.982 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCc1nc2c(c(C(F)(F)F)n1)CCCC2 ZINC000077101234 571311631 /nfs/dbraw/zinc/31/16/31/571311631.db2.gz SUWYZYVFMHSQEQ-UHFFFAOYSA-N -1 3 404.414 2.500 50 0 HFAAHM NC(=O)[C@H]1CN(Cc2nc(=O)c3cc(-c4ccccc4)sc3[n-]2)c2ccccc2O1 ZINC000008721395 132332506 /nfs/dbraw/zinc/33/25/06/132332506.db2.gz VDSKSVCCCOOXOI-QGZVFWFLSA-N -1 3 418.478 2.905 50 0 HFAAHM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccc(Cl)cc1Cl ZINC000012765257 132366801 /nfs/dbraw/zinc/36/68/01/132366801.db2.gz RAXCERRVIDUYEY-UHFFFAOYSA-N -1 3 411.289 2.793 50 0 HFAAHM O=S(=O)([N-]Cc1ccc(N2CCOCC2)nc1)c1c(Cl)cccc1Cl ZINC000012783900 132367203 /nfs/dbraw/zinc/36/72/03/132367203.db2.gz GCANTURVKFQFHB-UHFFFAOYSA-N -1 3 402.303 2.704 50 0 HFAAHM CCOc1cc2c(cc1NC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccccc1F)O[C@H](C)C2 ZINC000032843072 520796644 /nfs/dbraw/zinc/79/66/44/520796644.db2.gz ARKNSSXDSDPXMT-CHWSQXEVSA-N -1 3 422.478 2.853 50 0 HFAAHM CCOC(=O)C[C@H](c1ccc(OC(F)F)c(OC)c1)c1oc(CO)cc(=O)c1[O-] ZINC000072400865 520897932 /nfs/dbraw/zinc/89/79/32/520897932.db2.gz PEJQLXZDZYZFNE-GFCCVEGCSA-N -1 3 414.357 2.533 50 0 HFAAHM COc1cc(C[N-]S(=O)(=O)c2cc(-c3ccno3)oc2C)cc(OC)c1OC ZINC000032971384 522472033 /nfs/dbraw/zinc/47/20/33/522472033.db2.gz DDZNRRLALPJVIW-UHFFFAOYSA-N -1 3 408.432 2.747 50 0 HFAAHM CCn1c(=O)[n-]c(=O)c2cc(C(=O)Nc3ccccc3N3CCCCCC3)cnc21 ZINC000032908521 523091195 /nfs/dbraw/zinc/09/11/95/523091195.db2.gz HZBIRDIPVUWYES-UHFFFAOYSA-N -1 3 407.474 2.737 50 0 HFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N1CCn2cccc2[C@H]1c1ccccc1 ZINC000044576061 526689971 /nfs/dbraw/zinc/68/99/71/526689971.db2.gz VEMBJSFRMHIFMX-JOCHJYFZSA-N -1 3 414.465 2.926 50 0 HFAAHM O=C([O-])[C@@H](c1c[nH]c2ccccc21)N1CCN(c2ncc(Br)cn2)CC1 ZINC000032088295 527656372 /nfs/dbraw/zinc/65/63/72/527656372.db2.gz WJUCKBQHDQUOKT-MRXNPFEDSA-N -1 3 416.279 2.668 50 0 HFAAHM CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000000997901 557138856 /nfs/dbraw/zinc/13/88/56/557138856.db2.gz YTXGWZYBZNQHQJ-CYBMUJFWSA-N -1 3 415.309 2.909 50 0 HFAAHM Cc1ccc(C([O-])=C2[C@H](c3ccc4c(c3)OCO4)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000001154052 557212870 /nfs/dbraw/zinc/21/28/70/557212870.db2.gz HRMXAWGZWPUXLM-JTDSTZFVSA-N -1 3 422.359 2.828 50 0 HFAAHM CCOCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000002072984 557307553 /nfs/dbraw/zinc/30/75/53/557307553.db2.gz CHRXYZTUZJRLMP-INIZCTEOSA-N -1 3 412.870 2.994 50 0 HFAAHM CCOC(=O)[C@]([N-]c1cc(C)on1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F ZINC000002271718 557333231 /nfs/dbraw/zinc/33/32/31/557333231.db2.gz AGBNLCISOAHQQT-INIZCTEOSA-N -1 3 401.341 2.655 50 0 HFAAHM CCN(c1ccc([C@@]([O-])(C(=O)OC)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000002900750 557424581 /nfs/dbraw/zinc/42/45/81/557424581.db2.gz OEESGKMREZFWLR-QGZVFWFLSA-N -1 3 417.405 2.825 50 0 HFAAHM CC(=O)c1[n-]n(-c2ccccc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000004833603 557604373 /nfs/dbraw/zinc/60/43/73/557604373.db2.gz FCJXOOLOHHNZMO-RDJZCZTQSA-N -1 3 412.243 2.772 50 0 HFAAHM O=C([N-]c1c(F)c(F)cc(F)c1F)c1ccn(Cn2nnc(-c3ccccc3)n2)n1 ZINC000002794199 557764921 /nfs/dbraw/zinc/76/49/21/557764921.db2.gz LTODSSKCNMUWDY-UHFFFAOYSA-N -1 3 417.326 2.851 50 0 HFAAHM COc1ccc(NC2=N[C@@H](C(=O)Nc3cc(Cl)ccc3OC)C=C([O-])N2)cc1 ZINC000009190769 557827070 /nfs/dbraw/zinc/82/70/70/557827070.db2.gz OADURVUUNVEPMS-OAHLLOKOSA-N -1 3 402.838 2.652 50 0 HFAAHM COc1cccc(NC(=O)CSc2nc3c(nc[n-]c3=O)n2-c2ccccc2)c1 ZINC000020274430 558353392 /nfs/dbraw/zinc/35/33/92/558353392.db2.gz RCKIGKKKLUOOKI-UHFFFAOYSA-N -1 3 407.455 2.848 50 0 HFAAHM CCc1ccc2nc(NC(=O)CC[N-]S(=O)(=O)c3c(C)noc3C)sc2c1 ZINC000012973392 558490008 /nfs/dbraw/zinc/49/00/08/558490008.db2.gz HDXBFXWOHHCPBY-UHFFFAOYSA-N -1 3 408.505 2.771 50 0 HFAAHM COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)ccc1O ZINC000013302713 558529700 /nfs/dbraw/zinc/52/97/00/558529700.db2.gz QPBZUNMZVMIAIG-RLFYNMQTSA-N -1 3 410.348 2.505 50 0 HFAAHM O=S(=O)(c1cccc(CSc2n[n-]c(-c3cccs3)n2)c1)N1CCOCC1 ZINC000014244614 558645894 /nfs/dbraw/zinc/64/58/94/558645894.db2.gz UEWFLUGFXBTZJL-UHFFFAOYSA-N -1 3 422.557 2.846 50 0 HFAAHM CC(=O)c1[nH]c(C)c(C(=O)N2CCC[C@H](C[N-]S(=O)(=O)c3cccs3)C2)c1C ZINC000015073244 558714130 /nfs/dbraw/zinc/71/41/30/558714130.db2.gz FLQXHUZFGVWARX-OAHLLOKOSA-N -1 3 423.560 2.726 50 0 HFAAHM CC(=O)NCc1ccc(S(=O)(=O)[N-]Cc2cccnc2OC2CCCC2)s1 ZINC000030433592 558730101 /nfs/dbraw/zinc/73/01/01/558730101.db2.gz UBFWEPZQYNIYEL-UHFFFAOYSA-N -1 3 409.533 2.579 50 0 HFAAHM CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)[N-][C@@]1(O)C(F)(F)F ZINC000015906090 558761436 /nfs/dbraw/zinc/76/14/36/558761436.db2.gz MAIPGVXCXAWRIX-KWBADKCTSA-N -1 3 401.168 2.778 50 0 HFAAHM CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2Cl)NC(=O)[N-][C@@]1(O)C(F)(F)F ZINC000015906093 558761554 /nfs/dbraw/zinc/76/15/54/558761554.db2.gz QJTVACGNILWSHC-KWBADKCTSA-N -1 3 401.168 2.778 50 0 HFAAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(=O)[nH]c3)ccc2C)cc1 ZINC000016050623 558770716 /nfs/dbraw/zinc/77/07/16/558770716.db2.gz OOIGLHZMCDDPLO-UHFFFAOYSA-N -1 3 413.455 2.745 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)N3CCN(C)CC3)cc2)cc1 ZINC000016383995 558788975 /nfs/dbraw/zinc/78/89/75/558788975.db2.gz RFUYHSDMMAIZPQ-UHFFFAOYSA-N -1 3 401.532 2.502 50 0 HFAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)[C@@H](c2ccccc2C)C1 ZINC000072314595 558847476 /nfs/dbraw/zinc/84/74/76/558847476.db2.gz BJSGDWWGAGCCTE-LJQANCHMSA-N -1 3 421.544 2.867 50 0 HFAAHM CCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1[O-] ZINC000004660956 558873671 /nfs/dbraw/zinc/87/36/71/558873671.db2.gz AUXZIOWDXVZZEA-UHFFFAOYSA-N -1 3 419.547 2.869 50 0 HFAAHM CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)N3CCCC[C@@H]3C)c([O-])c2c1 ZINC000004669943 558880685 /nfs/dbraw/zinc/88/06/85/558880685.db2.gz PLOUCPOLZBNCAJ-AWEZNQCLSA-N -1 3 405.520 2.573 50 0 HFAAHM Cc1nnnn1-c1ccc(F)c([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000060376665 558942378 /nfs/dbraw/zinc/94/23/78/558942378.db2.gz OQRIEPCPKNFTGT-UHFFFAOYSA-N -1 3 412.244 2.673 50 0 HFAAHM Cc1n[nH]c(C)c1CNC(=O)c1cnc(Cc2c(Cl)cccc2Cl)[n-]c1=O ZINC000091724916 559073356 /nfs/dbraw/zinc/07/33/56/559073356.db2.gz YEJCYVLXAPLWLR-UHFFFAOYSA-N -1 3 406.273 2.937 50 0 HFAAHM COC(=O)C[C@@H](NC(=O)CCc1c(C)[nH]c(=S)[n-]c1=O)c1ccc(Cl)cc1 ZINC000011671162 559161550 /nfs/dbraw/zinc/16/15/50/559161550.db2.gz CSINEXJRVHVQMJ-CQSZACIVSA-N -1 3 409.895 2.748 50 0 HFAAHM CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000004862913 559193264 /nfs/dbraw/zinc/19/32/64/559193264.db2.gz ZOHMXAABPOPDBN-AEFFLSMTSA-N -1 3 411.845 2.946 50 0 HFAAHM O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1 ZINC000004874219 559195031 /nfs/dbraw/zinc/19/50/31/559195031.db2.gz QJBDNGLGNFUWKI-GOSISDBHSA-N -1 3 400.525 2.954 50 0 HFAAHM Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC000011904647 559266213 /nfs/dbraw/zinc/26/62/13/559266213.db2.gz UFYZSFJZPKOCOJ-UHFFFAOYSA-N -1 3 414.892 2.516 50 0 HFAAHM O=C([N-]N1C(=O)/C(=C\c2cccc(O)c2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000002070321 559274775 /nfs/dbraw/zinc/27/47/75/559274775.db2.gz JTOBIXHGVZBYBU-RIYZIHGNSA-N -1 3 401.425 2.847 50 0 HFAAHM CCOC(=O)[N-]C(=O)C(=CNc1cccc(C(F)(F)F)c1)C(=O)NC(=O)OCC ZINC000005585702 560626471 /nfs/dbraw/zinc/62/64/71/560626471.db2.gz NUJKKNFFHFINAI-UHFFFAOYSA-N -1 3 417.340 2.547 50 0 HFAAHM COc1cccc(C2=NOC3=C([O-])N(c4cccc(Cl)c4C)C(=O)[C@H]23)c1OC ZINC000101309921 560791367 /nfs/dbraw/zinc/79/13/67/560791367.db2.gz XQFZLOSDRJGGPF-QAPCUYQASA-N -1 3 400.818 2.958 50 0 HFAAHM COc1cccc(NC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccccc2)c1 ZINC000051316681 560856575 /nfs/dbraw/zinc/85/65/75/560856575.db2.gz UUCLTUHQUHRYGV-UHFFFAOYSA-N -1 3 407.455 2.848 50 0 HFAAHM COc1cccc(NC(=O)CSc2nc3n[n-]cc3c(=O)n2-c2ccccc2)c1 ZINC000051316681 560856576 /nfs/dbraw/zinc/85/65/76/560856576.db2.gz UUCLTUHQUHRYGV-UHFFFAOYSA-N -1 3 407.455 2.848 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000020280968 568596675 /nfs/dbraw/zinc/59/66/75/568596675.db2.gz DIOCMYDOPNWSTE-OEUWWYETSA-N -1 3 424.592 2.935 50 0 HFAAHM O=C1COc2cc(S(=O)(=O)[N-]CCc3ccc(Cl)cc3)c(Cl)cc2N1 ZINC000020491801 568614607 /nfs/dbraw/zinc/61/46/07/568614607.db2.gz WRWWRKAPOFHYAN-UHFFFAOYSA-N -1 3 401.271 2.845 50 0 HFAAHM COc1cc([C@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCOCC2)cc(OC)c1OC ZINC000095472991 568628251 /nfs/dbraw/zinc/62/82/51/568628251.db2.gz LBILTPFDIIZUPT-CYBMUJFWSA-N -1 3 403.435 2.677 50 0 HFAAHM COc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCOCC2)cc1OC ZINC000095476011 568630171 /nfs/dbraw/zinc/63/01/71/568630171.db2.gz MNAFNCSCNNPNMY-KRWDZBQOSA-N -1 3 405.476 2.969 50 0 HFAAHM Cc1cccc(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)c1C ZINC000020610742 568637193 /nfs/dbraw/zinc/63/71/93/568637193.db2.gz LRUHIBUMFNTJHA-FQEVSTJZSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM Cc1cccc(-n2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)c1C ZINC000020610742 568637194 /nfs/dbraw/zinc/63/71/94/568637194.db2.gz LRUHIBUMFNTJHA-FQEVSTJZSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM CCOC(=O)c1nnc(C2CCN(C(=O)c3cccn3Cc3cccs3)CC2)[n-]1 ZINC000225530850 568647619 /nfs/dbraw/zinc/64/76/19/568647619.db2.gz JBPOXNPPNSLRRZ-UHFFFAOYSA-N -1 3 413.503 2.913 50 0 HFAAHM CCOC(=O)c1nc(C2CCN(C(=O)c3cccn3Cc3cccs3)CC2)n[n-]1 ZINC000225530850 568647622 /nfs/dbraw/zinc/64/76/22/568647622.db2.gz JBPOXNPPNSLRRZ-UHFFFAOYSA-N -1 3 413.503 2.913 50 0 HFAAHM COC(=O)CN1c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3C)cc2C(C)(C)C1=O ZINC000021112890 568668562 /nfs/dbraw/zinc/66/85/62/568668562.db2.gz RBQVTKZXRGZZDH-UHFFFAOYSA-N -1 3 420.462 2.732 50 0 HFAAHM CS(=O)(=O)[N-]c1c[nH]nc1[C@H]1CCCN(C(=O)c2ccc3c(c2)CCCC3)C1 ZINC000095998648 568679962 /nfs/dbraw/zinc/67/99/62/568679962.db2.gz QUCDZEZBWBCTCY-KRWDZBQOSA-N -1 3 402.520 2.680 50 0 HFAAHM CS(=O)(=O)[N-]c1cn[nH]c1[C@H]1CCCN(C(=O)c2ccc3c(c2)CCCC3)C1 ZINC000095998648 568679965 /nfs/dbraw/zinc/67/99/65/568679965.db2.gz QUCDZEZBWBCTCY-KRWDZBQOSA-N -1 3 402.520 2.680 50 0 HFAAHM Cc1cc(C)cc(CCC(=O)N2CCC[C@H](c3n[nH]cc3[N-]S(C)(=O)=O)C2)c1 ZINC000095998645 568680063 /nfs/dbraw/zinc/68/00/63/568680063.db2.gz BVQIMJNLRNRQJQ-KRWDZBQOSA-N -1 3 404.536 2.737 50 0 HFAAHM Cc1cc(C)cc(CCC(=O)N2CCC[C@H](c3[nH]ncc3[N-]S(C)(=O)=O)C2)c1 ZINC000095998645 568680067 /nfs/dbraw/zinc/68/00/67/568680067.db2.gz BVQIMJNLRNRQJQ-KRWDZBQOSA-N -1 3 404.536 2.737 50 0 HFAAHM CCCN(CCC)C(=O)CSc1nc(-c2ccc(OC)cc2)nc2cc(=O)[n-]n21 ZINC000021537284 568712538 /nfs/dbraw/zinc/71/25/38/568712538.db2.gz RCRIPHOUXRLQPI-UHFFFAOYSA-N -1 3 415.519 2.834 50 0 HFAAHM CCN1CCN([C@H](c2sc3nc(C)nn3c2[O-])c2ccc(OC)c(OC)c2)CC1 ZINC000022458863 568768225 /nfs/dbraw/zinc/76/82/25/568768225.db2.gz RMNINQSNYCMFKZ-KRWDZBQOSA-N -1 3 417.535 2.549 50 0 HFAAHM CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-]C[C@H]3CCCO3)c2)cc1 ZINC000003023417 568840782 /nfs/dbraw/zinc/84/07/82/568840782.db2.gz DTTQOJSGKZCACS-QGZVFWFLSA-N -1 3 422.478 2.934 50 0 HFAAHM Cc1noc(C)c1-c1ccc(S(=O)(=O)[N-]Cc2nc(-c3ccccn3)no2)s1 ZINC000670446904 568914824 /nfs/dbraw/zinc/91/48/24/568914824.db2.gz RUAGMPXWWOBGNL-UHFFFAOYSA-N -1 3 417.472 2.943 50 0 HFAAHM CCOc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2S[C@H](C)CC)cc1 ZINC000004061413 568937182 /nfs/dbraw/zinc/93/71/82/568937182.db2.gz NKDSSGIFAPRBHG-GFCCVEGCSA-N -1 3 401.492 2.524 50 0 HFAAHM CC[C@H](C)NC(=O)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000004118769 568944397 /nfs/dbraw/zinc/94/43/97/568944397.db2.gz OMGFROOVPALWER-BLLLJJGKSA-N -1 3 404.517 2.626 50 0 HFAAHM CCOC(=O)C(Sc1nnc(-c2c[nH]c3ccccc32)n1CCOC)=C(C)[O-] ZINC000004138700 568945800 /nfs/dbraw/zinc/94/58/00/568945800.db2.gz UPNQRIQUQKXRSD-INIZCTEOSA-N -1 3 402.476 2.686 50 0 HFAAHM COc1cc(OC)c(NC(=O)[C@H](C)[N-]S(=O)(=O)c2ccccc2F)cc1Cl ZINC000012769561 568950571 /nfs/dbraw/zinc/95/05/71/568950571.db2.gz AAOCQFQLALBDIJ-JTQLQIEISA-N -1 3 416.858 2.802 50 0 HFAAHM Cc1ccc(NC(=O)CSc2nnc3[n-]c(=O)c(Cc4ccccc4)nn32)cc1 ZINC000004251411 568955142 /nfs/dbraw/zinc/95/51/42/568955142.db2.gz AEHMRVGBGBIDRF-UHFFFAOYSA-N -1 3 406.471 2.855 50 0 HFAAHM O=C([N-]N1C(=O)NC2(CCCCC2)C1=O)c1cccc(NC(=O)c2cccs2)c1 ZINC000008315917 568989998 /nfs/dbraw/zinc/98/99/98/568989998.db2.gz MLTLHDPJQGYEGL-UHFFFAOYSA-N -1 3 412.471 2.900 50 0 HFAAHM COc1ccc(CNC(=O)[C@@H](C)N2CCC(C(=O)Nc3ccccc3[O-])CC2)cc1 ZINC000012910510 569021484 /nfs/dbraw/zinc/02/14/84/569021484.db2.gz QSXSRYIHRJDMBC-MRXNPFEDSA-N -1 3 411.502 2.756 50 0 HFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000015944035 569024415 /nfs/dbraw/zinc/02/44/15/569024415.db2.gz MYWXEAVGQMULNC-ZENOOKHLSA-N -1 3 410.565 2.689 50 0 HFAAHM O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1[O-] ZINC000012940010 569028211 /nfs/dbraw/zinc/02/82/11/569028211.db2.gz FTSGKAUISADECT-UHFFFAOYSA-N -1 3 420.487 2.641 50 0 HFAAHM CCOC(=O)Cc1csc([N-]C(=O)c2coc(NC(=O)c3ccsc3)n2)n1 ZINC000090582914 569041248 /nfs/dbraw/zinc/04/12/48/569041248.db2.gz NPDRTTCKXALJFU-UHFFFAOYSA-N -1 3 406.445 2.803 50 0 HFAAHM Cc1cccc(NC(=O)[C@H](C)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1 ZINC000012979725 569042665 /nfs/dbraw/zinc/04/26/65/569042665.db2.gz JFSJYTPDCFITLX-HNNXBMFYSA-N -1 3 407.561 2.826 50 0 HFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCn3ccnc3)cc2)cc1 ZINC000089453657 569060674 /nfs/dbraw/zinc/06/06/74/569060674.db2.gz BYBZLBJMWRNIEW-UHFFFAOYSA-N -1 3 400.460 2.721 50 0 HFAAHM Nc1cc2ncnn2c(N2N=C(c3ccc4ccccc4c3)C[C@]2([O-])C(F)(F)F)n1 ZINC000006757578 569113166 /nfs/dbraw/zinc/11/31/66/569113166.db2.gz DIMPLXZFYXKGLE-SFHVURJKSA-N -1 3 413.363 2.725 50 0 HFAAHM Cc1occc1-c1nnc(SCC(=O)c2ccc([N-]S(C)(=O)=O)cc2)n1C ZINC000006800793 569128833 /nfs/dbraw/zinc/12/88/33/569128833.db2.gz FRHKMRZBFNVNCB-UHFFFAOYSA-N -1 3 406.489 2.730 50 0 HFAAHM O=C([C@H]1COc2cc(S(=O)(=O)[N-]c3ccc(F)cc3)ccc2O1)N1CCCCC1 ZINC000006917019 569181194 /nfs/dbraw/zinc/18/11/94/569181194.db2.gz ALVQFLWNOBCNOD-LJQANCHMSA-N -1 3 420.462 2.779 50 0 HFAAHM CCOC(=O)CCC(=O)Nc1c(C)cc([C@]([O-])(C(=O)OCC)C(F)(F)F)cc1C ZINC000006995674 569197119 /nfs/dbraw/zinc/19/71/19/569197119.db2.gz XWAGTNCVHAPQOF-SFHVURJKSA-N -1 3 419.396 2.898 50 0 HFAAHM Cc1ccc(-n2c(=O)[nH]c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1C ZINC000016995105 569271081 /nfs/dbraw/zinc/27/10/81/569271081.db2.gz ZQSGZPRHFISODW-HXUWFJFHSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM Cc1ccc(-n2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc1C ZINC000016995105 569271083 /nfs/dbraw/zinc/27/10/83/569271083.db2.gz ZQSGZPRHFISODW-HXUWFJFHSA-N -1 3 402.454 2.565 50 0 biogenic HFAAHM O=C(Nc1nnc(C(F)(F)F)[n-]1)[C@H]1CC[C@H](Cn2cnc3ccccc3c2=O)CC1 ZINC000252679127 569319853 /nfs/dbraw/zinc/31/98/53/569319853.db2.gz IGERRMFEHWOOLW-HAQNSBGRSA-N -1 3 420.395 2.979 50 0 HFAAHM O=C(Nc1nc(C(F)(F)F)n[n-]1)[C@H]1CC[C@H](Cn2cnc3ccccc3c2=O)CC1 ZINC000252679127 569319855 /nfs/dbraw/zinc/31/98/55/569319855.db2.gz IGERRMFEHWOOLW-HAQNSBGRSA-N -1 3 420.395 2.979 50 0 HFAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1 ZINC000013352731 569411248 /nfs/dbraw/zinc/41/12/48/569411248.db2.gz CCOWZCXIULGRJC-UHFFFAOYSA-N -1 3 421.563 2.749 50 0 HFAAHM CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2c([O-])ccc3ccccc32)cc1 ZINC000008485150 571055501 /nfs/dbraw/zinc/05/55/01/571055501.db2.gz WNLCCWWRRMAGTP-UHFFFAOYSA-N -1 3 413.451 2.835 50 0 HFAAHM CCCN1CCc2nc(SCC(=O)Nc3cc(OC)cc(OC)c3)[n-]c(=O)c2C1 ZINC000067291790 571068182 /nfs/dbraw/zinc/06/81/82/571068182.db2.gz LDLXFPMKETZJHE-UHFFFAOYSA-N -1 3 418.519 2.698 50 0 HFAAHM Cc1ccccc1OCc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)n[n-]1 ZINC000008723729 571107530 /nfs/dbraw/zinc/10/75/30/571107530.db2.gz APPXHBWOOSOUIQ-UHFFFAOYSA-N -1 3 412.471 2.829 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N[C@H](C)c1ccc2c(c1)CCCC2 ZINC000039995570 571137076 /nfs/dbraw/zinc/13/70/76/571137076.db2.gz JIGHSISBPITICL-TZMCWYRMSA-N -1 3 405.520 2.714 50 0 HFAAHM C[C@@]1(c2cccc(NC(=O)c3nn(-c4ccccc4)c4c3CCC4)c2)NC(=O)[N-]C1=O ZINC000040110958 571169153 /nfs/dbraw/zinc/16/91/53/571169153.db2.gz PRCISGLNKXLCSX-QHCPKHFHSA-N -1 3 415.453 2.668 50 0 HFAAHM O=C([O-])[C@H](CC(=O)NCc1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1 ZINC000071279075 571290214 /nfs/dbraw/zinc/29/02/14/571290214.db2.gz YTZCSCDFGBHZLB-GOSISDBHSA-N -1 3 415.921 2.869 50 0 HFAAHM COc1ccccc1CC[N-]S(=O)(=O)[C@H]1CON(C)[C@@H]1c1cccc(Cl)c1 ZINC000105049489 571314444 /nfs/dbraw/zinc/31/44/44/571314444.db2.gz PDNYKFSONLOBFM-RBUKOAKNSA-N -1 3 410.923 2.797 50 0 HFAAHM CC(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1 ZINC000012408365 132359613 /nfs/dbraw/zinc/35/96/13/132359613.db2.gz UFTMMAOENBFBRI-INIZCTEOSA-N -1 3 409.490 2.948 50 0 HFAAHM O=C(Nc1ccccc1[O-])C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 ZINC000012868173 132368070 /nfs/dbraw/zinc/36/80/70/132368070.db2.gz QFENPOWIUPGENL-UHFFFAOYSA-N -1 3 406.368 2.704 50 0 HFAAHM CCOc1ccc(CC(=O)O[C@@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1 ZINC000032668362 520940136 /nfs/dbraw/zinc/94/01/36/520940136.db2.gz XYMJUSDUKZJPDT-AWEZNQCLSA-N -1 3 405.472 2.814 50 0 HFAAHM COc1cc(C(=O)N2NC3=C(CCCC3)[C@]2([O-])C(F)(F)F)cc(OC)c1OC ZINC000032117706 522097704 /nfs/dbraw/zinc/09/77/04/522097704.db2.gz ZAGYMEMGJYEJHW-GTNSWQLSSA-N -1 3 402.369 2.965 50 0 biogenic,in-vitro HFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N[C@@H](C)c1cccc2ccccc21 ZINC000032768654 526554607 /nfs/dbraw/zinc/55/46/07/526554607.db2.gz MZVLPFGFILDPJJ-JSGCOSHPSA-N -1 3 401.488 2.989 50 0 HFAAHM Cn1c(=O)[n-]c(=O)c2cc(C(=O)Nc3cc(Cl)ccc3N3CCCCC3)cnc21 ZINC000032894320 527020857 /nfs/dbraw/zinc/02/08/57/527020857.db2.gz XFPKWTIPDAOEGZ-UHFFFAOYSA-N -1 3 413.865 2.518 50 0 HFAAHM COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1[O-] ZINC000000828249 557094917 /nfs/dbraw/zinc/09/49/17/557094917.db2.gz PAEKELPDGJTZKW-ZSOIEALJSA-N -1 3 403.257 2.934 50 0 HFAAHM COc1ccc(C([O-])=C2[C@@H](c3ccccc3OC)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000000913056 557116930 /nfs/dbraw/zinc/11/69/30/557116930.db2.gz LGAGAQGJDZRIPH-FCEWJHQRSA-N -1 3 424.375 2.808 50 0 HFAAHM COC(=O)[C@]([O-])(c1ccc(NC(=S)NC(=O)c2ccccc2)cc1)C(F)(F)F ZINC000002869013 557414068 /nfs/dbraw/zinc/41/40/68/557414068.db2.gz WXEHSRBDWDFISD-QGZVFWFLSA-N -1 3 412.389 2.736 50 0 HFAAHM CSCC[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)Nc1nc(C)cs1 ZINC000010554218 557520874 /nfs/dbraw/zinc/52/08/74/557520874.db2.gz MRZLVMBQPORJRA-LBPRGKRZSA-N -1 3 403.526 2.629 50 0 HFAAHM COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1[O-] ZINC000004471206 557556550 /nfs/dbraw/zinc/55/65/50/557556550.db2.gz UZFHVJKGCMVFCT-OVCLIPMQSA-N -1 3 415.833 2.894 50 0 HFAAHM NC(=O)CSc1nnc(-c2cc(Br)ccc2[O-])n1-c1ccccc1 ZINC000004757705 557594904 /nfs/dbraw/zinc/59/49/04/557594904.db2.gz PGVZWKVMOBFPRL-UHFFFAOYSA-N -1 3 405.277 2.980 50 0 HFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)cc2)cc1 ZINC000006139268 557690061 /nfs/dbraw/zinc/69/00/61/557690061.db2.gz DDNSBKLMPOBLSU-UHFFFAOYSA-N -1 3 411.483 2.886 50 0 HFAAHM CCCCN(CC)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(CSC)o2)cc1 ZINC000002720219 557747093 /nfs/dbraw/zinc/74/70/93/557747093.db2.gz ZDFGBFFUUMQLKE-UHFFFAOYSA-N -1 3 412.537 2.996 50 0 HFAAHM Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)Nc1ccc(N2CCCCCC2)cc1 ZINC000008746041 557805238 /nfs/dbraw/zinc/80/52/38/557805238.db2.gz DPXZMWAJDJKCDP-UHFFFAOYSA-N -1 3 406.508 2.589 50 0 HFAAHM O=C1N[C@H](c2ccc3c(c2)OCO3)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000012139895 558334589 /nfs/dbraw/zinc/33/45/89/558334589.db2.gz QVGNNPYQHRKFLA-RKVPGOIHSA-N -1 3 408.332 2.519 50 0 HFAAHM Cc1cc2c(nc(C)n([N-]C(=O)[C@H](C)n3ncc(Br)c3C)c2=O)s1 ZINC000020616390 558392965 /nfs/dbraw/zinc/39/29/65/558392965.db2.gz ZGUAMVFQTUAWJB-VIFPVBQESA-N -1 3 410.297 2.674 50 0 HFAAHM NS(=O)(=O)c1ccc(CCNCc2ccc(-c3cccc(C(=O)[O-])c3)o2)cc1 ZINC000012389751 558396905 /nfs/dbraw/zinc/39/69/05/558396905.db2.gz RSPLJOWCUQTTEE-UHFFFAOYSA-N -1 3 400.456 2.625 50 0 HFAAHM CC[C@@](C)(NC1=NC(=O)[N-]C(C(F)(F)F)(C(F)(F)F)N1)P(=O)(OC)OC ZINC000012418598 558402802 /nfs/dbraw/zinc/40/28/02/558402802.db2.gz VFDIIVCPKAHAKQ-QMMMGPOBSA-N -1 3 414.243 2.678 50 0 HFAAHM O=C(NCCc1ccccc1)N1CCC[C@H](C[N-]S(=O)(=O)c2cccs2)C1 ZINC000012470042 558421722 /nfs/dbraw/zinc/42/17/22/558421722.db2.gz AUIOBZGVQFUTJS-QGZVFWFLSA-N -1 3 407.561 2.691 50 0 HFAAHM CC(C)(C)c1nn2c(nnc2SCC(=O)Nc2ccc(OC(F)F)cc2)[n-]c1=O ZINC000022852644 558517365 /nfs/dbraw/zinc/51/73/65/558517365.db2.gz YOQFSXCVVCSWRA-UHFFFAOYSA-N -1 3 424.433 2.855 50 0 HFAAHM COCCNc1nnc(SCc2nc(=O)c3c(C)c(C(C)=O)sc3[n-]2)s1 ZINC000013141213 558522143 /nfs/dbraw/zinc/52/21/43/558522143.db2.gz OZVJQCPWRCDTIY-UHFFFAOYSA-N -1 3 411.534 2.698 50 0 HFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N1CCC(c2c[nH]c3ccccc32)CC1 ZINC000010883446 558538141 /nfs/dbraw/zinc/53/81/41/558538141.db2.gz XTRXQVXKYQZOQR-UHFFFAOYSA-N -1 3 416.481 2.967 50 0 HFAAHM Cc1cccc(-n2nnnc2S[C@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)c1 ZINC000023223061 558543307 /nfs/dbraw/zinc/54/33/07/558543307.db2.gz ACDHZQCIPSWQPD-CYBMUJFWSA-N -1 3 417.516 2.706 50 0 HFAAHM O=C(c1ccc2n[n-]nc2c1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000030125983 558727197 /nfs/dbraw/zinc/72/71/97/558727197.db2.gz BYFXDUAHOPQORF-UHFFFAOYSA-N -1 3 405.380 2.815 50 0 HFAAHM CCCn1c(=O)[n-]c(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)cnc21 ZINC000030538788 558732198 /nfs/dbraw/zinc/73/21/98/558732198.db2.gz RLZVHQDGTXASQZ-UHFFFAOYSA-N -1 3 407.474 2.737 50 0 HFAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@@]21c2cc(Br)ccc2N(C)C1=O ZINC000071282642 558765042 /nfs/dbraw/zinc/76/50/42/558765042.db2.gz YKBXPEKEXJCIQA-QGZVFWFLSA-N -1 3 405.252 2.774 50 0 HFAAHM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OCC(=O)N1CCOCC1 ZINC000016576610 558796187 /nfs/dbraw/zinc/79/61/87/558796187.db2.gz URYPNAXBJFKXNC-UHFFFAOYSA-N -1 3 424.906 2.687 50 0 HFAAHM Cc1[nH]nc2c1[C@@H](c1cnn(C)c1)c1c3nc(-c4ccccc4[O-])nn3cnc1O2 ZINC000017081829 558813710 /nfs/dbraw/zinc/81/37/10/558813710.db2.gz CDGPXWPBHUTYQO-OAHLLOKOSA-N -1 3 400.402 2.548 50 0 HFAAHM CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N([N-]C(=O)c3cccnc3)C(=O)[C@@H]12 ZINC000004676490 558889233 /nfs/dbraw/zinc/88/92/33/558889233.db2.gz WVKYNTDGLAAWCC-YRSZXAOTSA-N -1 3 409.445 2.793 50 0 HFAAHM O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(Cc2c[nH]c(=O)[n-]c2=O)C1 ZINC000071499066 558903433 /nfs/dbraw/zinc/90/34/33/558903433.db2.gz XZLZFSKYPUFKLU-QGZVFWFLSA-N -1 3 407.445 2.964 50 0 HFAAHM COCCn1ccc2cc([N-]S(=O)(=O)c3ccc(OCC(=O)OC)cc3)ccc21 ZINC000058182987 558910445 /nfs/dbraw/zinc/91/04/45/558910445.db2.gz PRNSNAKAAGGCBE-UHFFFAOYSA-N -1 3 418.471 2.640 50 0 HFAAHM COc1ccc(N2C[C@H](C(=O)Nc3nc(-c4ccc(Cl)cc4)n[n-]3)CC2=O)cc1 ZINC000058228434 558913915 /nfs/dbraw/zinc/91/39/15/558913915.db2.gz PTYVHGPJHXMJGE-CYBMUJFWSA-N -1 3 411.849 2.547 50 0 HFAAHM Cc1cc(N2CCC([C@]3(c4cccnc4)NC(=O)[N-]C3=O)CC2)nc2ccccc12 ZINC000067803338 558993203 /nfs/dbraw/zinc/99/32/03/558993203.db2.gz ACXSUOPXOHAFQF-HSZRJFAPSA-N -1 3 401.470 2.890 50 0 HFAAHM COC(=O)C1CCN([C@@H](c2sc3nc(C)nn3c2[O-])c2cccc(OC)c2)CC1 ZINC000023157847 559022502 /nfs/dbraw/zinc/02/25/02/559022502.db2.gz DKIAHXWKWFXPAE-MRXNPFEDSA-N -1 3 416.503 2.788 50 0 HFAAHM COC(=O)c1sccc1S(=O)(=O)[N-]C[C@H](O)c1ccc(-c2ccco2)cc1 ZINC000585147912 559059451 /nfs/dbraw/zinc/05/94/51/559059451.db2.gz HMOQFRHDVOYZIQ-AWEZNQCLSA-N -1 3 407.469 2.807 50 0 HFAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)[C@H](c2ccccc2C)C1 ZINC000072314594 559165754 /nfs/dbraw/zinc/16/57/54/559165754.db2.gz BJSGDWWGAGCCTE-IBGZPJMESA-N -1 3 421.544 2.867 50 0 HFAAHM O=C(NCc1ccccc1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1 ZINC000004874215 559195027 /nfs/dbraw/zinc/19/50/27/559195027.db2.gz QJBDNGLGNFUWKI-SFHVURJKSA-N -1 3 400.525 2.954 50 0 HFAAHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c(C)c1 ZINC000011858184 559262863 /nfs/dbraw/zinc/26/28/63/559262863.db2.gz DABSSTOUWKCPNC-OAHLLOKOSA-N -1 3 422.528 2.725 50 0 HFAAHM Cc1cccc([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1C ZINC000011906445 559266730 /nfs/dbraw/zinc/26/67/30/559266730.db2.gz OLBWKOYJCUSHAI-UHFFFAOYSA-N -1 3 422.528 2.788 50 0 HFAAHM COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2[N-]C(=O)c2cccnc2)c1 ZINC000005199339 559292487 /nfs/dbraw/zinc/29/24/87/559292487.db2.gz FSFQPFTUQZDGEO-UHFFFAOYSA-N -1 3 402.410 2.860 50 0 HFAAHM COCCCn1c(C)cc(C(=O)COC(=O)c2cccc([N-]S(C)(=O)=O)c2)c1C ZINC000005602494 560629304 /nfs/dbraw/zinc/62/93/04/560629304.db2.gz LKXYXWWRQJBFME-UHFFFAOYSA-N -1 3 422.503 2.553 50 0 HFAAHM COc1cccc(C2=NOC3=C([O-])N(c4cc(Cl)ccc4C)C(=O)[C@H]23)c1OC ZINC000101292040 560791037 /nfs/dbraw/zinc/79/10/37/560791037.db2.gz RTAWDFDIKDDISE-QAPCUYQASA-N -1 3 400.818 2.958 50 0 HFAAHM COc1cccc(C2=NOC3=C([O-])N(c4ccc(F)c(Cl)c4)C(=O)[C@H]23)c1OC ZINC000101304594 560791280 /nfs/dbraw/zinc/79/12/80/560791280.db2.gz KJADWYHUASFAQV-PBHICJAKSA-N -1 3 404.781 2.789 50 0 HFAAHM O=c1c(CN2CCOCC2)coc([O-])c1CN1CC=C(c2ccc(F)cc2)CC1 ZINC000101373128 560793071 /nfs/dbraw/zinc/79/30/71/560793071.db2.gz DKNCQFSYXLNMBQ-UHFFFAOYSA-N -1 3 400.450 2.606 50 0 HFAAHM O=c1occ(CN2CCOCC2)c([O-])c1CN1CC=C(c2ccc(F)cc2)CC1 ZINC000101373128 560793072 /nfs/dbraw/zinc/79/30/72/560793072.db2.gz DKNCQFSYXLNMBQ-UHFFFAOYSA-N -1 3 400.450 2.606 50 0 HFAAHM CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(Br)c1)CC(=O)N2 ZINC000046073885 568426627 /nfs/dbraw/zinc/42/66/27/568426627.db2.gz BGGAPBSCDHYOES-JTQLQIEISA-N -1 3 423.292 2.709 50 0 HFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1cc(C)ccc1N(CCc1ccccc1)C2=O ZINC000000806617 568487670 /nfs/dbraw/zinc/48/76/70/568487670.db2.gz KKRCDTNLEMKQDM-JOCHJYFZSA-N -1 3 422.510 2.740 50 0 HFAAHM O=c1[nH]c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c(=O)n1-c1ccc(Cl)cc1 ZINC000020412496 568605544 /nfs/dbraw/zinc/60/55/44/568605544.db2.gz VJPVJRLHEBEUEV-GOSISDBHSA-N -1 3 408.845 2.601 50 0 biogenic HFAAHM O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c([O-])c1[C@H]1NCCc2c3ccccc3[nH]c21 ZINC000020412496 568605546 /nfs/dbraw/zinc/60/55/46/568605546.db2.gz VJPVJRLHEBEUEV-GOSISDBHSA-N -1 3 408.845 2.601 50 0 biogenic HFAAHM CN(C)CCNC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000020645360 568639062 /nfs/dbraw/zinc/63/90/62/568639062.db2.gz NIJFRYNRMDOHQG-UHFFFAOYSA-N -1 3 416.934 2.678 50 0 HFAAHM C[C@@H]1CCCCN1C(=O)CSc1nc(-c2ccc(F)cc2)nc2cc(=O)[n-]n21 ZINC000021537257 568712416 /nfs/dbraw/zinc/71/24/16/568712416.db2.gz KMRUTIZHJZMEAP-GFCCVEGCSA-N -1 3 401.467 2.717 50 0 HFAAHM CN1CCN(c2nc3c(c(=O)[n-]2)[C@@H](c2ccc(Cl)cc2Cl)CC(=O)N3)CC1 ZINC000670416113 568767782 /nfs/dbraw/zinc/76/77/82/568767782.db2.gz MLEOJSMFFUTLPI-GFCCVEGCSA-N -1 3 408.289 2.715 50 0 HFAAHM CCn1c(=O)[n-]c(=O)c2cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)cnc21 ZINC000029109931 568820685 /nfs/dbraw/zinc/82/06/85/568820685.db2.gz MUGIHEGOZHGYLP-UHFFFAOYSA-N -1 3 410.764 2.612 50 0 HFAAHM COC(=O)[C@@]([O-])(c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)C(F)(F)F ZINC000003028264 568841807 /nfs/dbraw/zinc/84/18/07/568841807.db2.gz NPKTUSVTQPRRHT-KRWDZBQOSA-N -1 3 417.405 2.743 50 0 HFAAHM CSCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)o1 ZINC000015357120 568879363 /nfs/dbraw/zinc/87/93/63/568879363.db2.gz MJDKSBOFVZQPCH-BETUJISGSA-N -1 3 424.548 2.852 50 0 HFAAHM CCCn1cnnc1C[N-]S(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)oc1C ZINC000670452807 568928460 /nfs/dbraw/zinc/92/84/60/568928460.db2.gz MVFBQTVIXHFYIZ-UHFFFAOYSA-N -1 3 419.385 2.742 50 0 HFAAHM O=C(NC1CCCC1)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000003957698 568930269 /nfs/dbraw/zinc/93/02/69/568930269.db2.gz VBSHFCSMXKLJAB-KRWDZBQOSA-N -1 3 416.528 2.770 50 0 HFAAHM CCOc1ccccc1N1C[C@@H](C(=O)Nc2n[n-]c(-c3ccccc3OC)n2)CC1=O ZINC000059403644 568952831 /nfs/dbraw/zinc/95/28/31/568952831.db2.gz IFVGMHXSOYUHGB-AWEZNQCLSA-N -1 3 421.457 2.871 50 0 HFAAHM O=C(NCC(F)(F)F)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2cccnc2)c1 ZINC000008193539 568981854 /nfs/dbraw/zinc/98/18/54/568981854.db2.gz OELKHYCCUXKDGA-UHFFFAOYSA-N -1 3 407.801 2.506 50 0 HFAAHM Cc1ccc(N2C(=O)C[C@H](N3CCC(C(=O)Nc4ccccc4[O-])CC3)C2=O)c(C)c1 ZINC000012937253 569027382 /nfs/dbraw/zinc/02/73/82/569027382.db2.gz XZNLTPNQKJLAKU-FQEVSTJZSA-N -1 3 421.497 2.992 50 0 HFAAHM O=C(Nc1ccc(F)cc1)c1nnc(C[N-]S(=O)(=O)Cc2ccccc2)s1 ZINC000064991547 569149021 /nfs/dbraw/zinc/14/90/21/569149021.db2.gz OHTJOCAFUYXQAS-UHFFFAOYSA-N -1 3 406.464 2.549 50 0 HFAAHM COc1ccc([N-]C(=O)c2nc(-c3cn(-c4ccc(C)cc4)nn3)no2)cc1OC ZINC000065236656 569202464 /nfs/dbraw/zinc/20/24/64/569202464.db2.gz RFACNHAVTYQEHL-UHFFFAOYSA-N -1 3 406.402 2.895 50 0 HFAAHM NC(=O)[C@@H]1CCCN(Cc2ccccc2[N-]S(=O)(=O)c2cccc(Cl)c2)C1 ZINC000170617461 569248032 /nfs/dbraw/zinc/24/80/32/569248032.db2.gz JFFJQZHYEAHFMS-OAHLLOKOSA-N -1 3 407.923 2.838 50 0 HFAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc(Cl)cc1)CN1CCN(Cc2ccccn2)CC1 ZINC000071283666 569252007 /nfs/dbraw/zinc/25/20/07/569252007.db2.gz NOMYWYJENUGTQQ-INIZCTEOSA-N -1 3 416.909 2.582 50 0 HFAAHM CCCN1CCc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)[n-]c(=O)c2C1 ZINC000067291812 571068082 /nfs/dbraw/zinc/06/80/82/571068082.db2.gz ZMODQKUEPHOBRS-UHFFFAOYSA-N -1 3 418.519 2.698 50 0 HFAAHM COc1ccc(NC(=O)[C@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)cc1 ZINC000008598179 571088425 /nfs/dbraw/zinc/08/84/25/571088425.db2.gz INLDHBUDYDUNOQ-MRXNPFEDSA-N -1 3 420.516 2.642 50 0 HFAAHM C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)Cc1nc2c3ccccc3oc2c(=O)[n-]1 ZINC000039990669 571137064 /nfs/dbraw/zinc/13/70/64/571137064.db2.gz FXYHLHYFRGDZDP-GFCCVEGCSA-N -1 3 412.471 2.510 50 0 HFAAHM C[C@]1(c2cccc(NC(=O)c3ccc(NC(=O)c4ccco4)s3)c2)NC(=O)[N-]C1=O ZINC000040117770 571174715 /nfs/dbraw/zinc/17/47/15/571174715.db2.gz OBSQLFVBQLPKRP-HXUWFJFHSA-N -1 3 424.438 2.900 50 0 HFAAHM O=c1ccc(-c2ccco2)nn1CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000008954731 571180993 /nfs/dbraw/zinc/18/09/93/571180993.db2.gz LWYOICICPIIBAZ-UHFFFAOYSA-N -1 3 413.377 2.501 50 0 HFAAHM COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)c(OC)c1 ZINC000009090379 571220355 /nfs/dbraw/zinc/22/03/55/571220355.db2.gz VUYOVEOINDEXSW-BXWFABGCSA-N -1 3 424.375 2.808 50 0 HFAAHM O=C([O-])[C@H](CC(=O)Nc1cccc(O)c1)CN1CCN(c2cccc(Cl)c2)CC1 ZINC000071281273 571290713 /nfs/dbraw/zinc/29/07/13/571290713.db2.gz AQERSDQYHPXXPD-OAHLLOKOSA-N -1 3 417.893 2.897 50 0 HFAAHM