smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000001086669 194021100 /nfs/dbraw/zinc/02/11/00/194021100.db2.gz HGYCJQWGARZSTJ-UHFFFAOYSA-N 0 1 476.239 3.535 50 10 JHCAMN O=C1NC(=S)N(c2ccc(I)cc2)C(=O)C1=CC=CNc1ccccc1 ZINC000012437271 527056106 /nfs/dbraw/zinc/05/61/06/527056106.db2.gz FITMVKUFQVJOBE-SZMZPSPYSA-N 0 1 475.311 3.591 50 10 JHCAMN COc1cccc(N2C(=O)C(=Cc3cn(CC(=O)N4CCCC4)c4ccccc34)C(=O)NC2=S)c1 ZINC000000634770 553720656 /nfs/dbraw/zinc/72/06/56/553720656.db2.gz FTQTWTIFUZPEDJ-FYJGNVAPSA-N 0 1 488.569 3.944 50 10 JHCAMN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000001150174 553916754 /nfs/dbraw/zinc/91/67/54/553916754.db2.gz BNVPZDYRCVHHOZ-PDGQHHTCSA-N 0 1 453.252 3.609 50 10 JHCAMN COc1ccc(Cl)cc1/C=C1\C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000001184093 553930006 /nfs/dbraw/zinc/93/00/06/553930006.db2.gz HJWVQHGISXYESW-NTEUORMPSA-N 0 1 451.729 3.942 50 10 JHCAMN CC[NH+]1CCN(c2ccc(NC=C3C(=O)[N-]C(=S)N(CCC4=CCCCC4)C3=O)cc2)CC1 ZINC000001270746 553939489 /nfs/dbraw/zinc/93/94/89/553939489.db2.gz JFDPKDCHYIGWFH-RELWKKBWSA-N 0 1 467.639 3.669 50 10 JHCAMN CCC(=O)NCCc1c(/C=C2/C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)[nH]c2ccccc21 ZINC000002104409 554045236 /nfs/dbraw/zinc/04/52/36/554045236.db2.gz YQSNOISSIMPZFK-RGEXLXHISA-N 0 1 474.586 3.685 50 10 biogenic JHCAMN CCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(CC)CC2)SC1=S ZINC000002321410 554147579 /nfs/dbraw/zinc/14/75/79/554147579.db2.gz CIVRJVSSLSPFKV-CYVLTUHYSA-N 0 1 485.679 3.536 50 10 JHCAMN O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000002792962 554348597 /nfs/dbraw/zinc/34/85/97/554348597.db2.gz VGPDYRJTNNVDGZ-SDNWHVSQSA-N 0 1 459.358 3.939 50 10 JHCAMN CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1 ZINC000008819105 554703831 /nfs/dbraw/zinc/70/38/31/554703831.db2.gz CIADXBGIKGJGFF-MFOYZWKCSA-N 0 1 459.505 3.539 50 10 JHCAMN COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NN(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000008872514 554768988 /nfs/dbraw/zinc/76/89/88/554768988.db2.gz DRNACUXJUVDDEK-LDADJPATSA-N 0 1 467.275 3.957 50 10 JHCAMN CCN1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)ccc2O)N3)C1 ZINC000008927635 554824951 /nfs/dbraw/zinc/82/49/51/554824951.db2.gz LQGFNZSXTQKHSN-HNNXBMFYSA-N 0 1 455.321 3.865 50 10 JHCAMN CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)N3CCCCC3)ccc21 ZINC000009138320 554933632 /nfs/dbraw/zinc/93/36/32/554933632.db2.gz CTXNHPGGWPRBGN-HSZRJFAPSA-N 0 1 456.537 3.629 50 10 JHCAMN COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)o2)cc1 ZINC000009311641 555088113 /nfs/dbraw/zinc/08/81/13/555088113.db2.gz OKQUEXKXUKMQMU-LDADJPATSA-N 0 1 450.447 3.704 50 10 JHCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1I ZINC000009322216 555095976 /nfs/dbraw/zinc/09/59/76/555095976.db2.gz HNENOPHBWBKGFO-OQLLNIDSSA-N 0 1 492.338 3.748 50 10 JHCAMN COc1ccc(CCN2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)C2=O)cc1OC ZINC000009424089 555188686 /nfs/dbraw/zinc/18/86/86/555188686.db2.gz PNVQLAJOFPYJLS-JCMHNJIXSA-N 0 1 491.519 3.955 50 10 JHCAMN Cc1cccc(OCCOCCOc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1 ZINC000009762225 555487447 /nfs/dbraw/zinc/48/74/47/555487447.db2.gz POPFBKVCVMDOCJ-NCELDCMTSA-N 0 1 458.514 3.931 50 10 JHCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCOc1ccccc1[C@H](C)CC ZINC000009762581 555487736 /nfs/dbraw/zinc/48/77/36/555487736.db2.gz IMGFXCKLQZCZOV-MRXNPFEDSA-N 0 1 452.507 3.806 50 10 JHCAMN CCCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(CC)CC2)SC1=S ZINC000013617696 555537208 /nfs/dbraw/zinc/53/72/08/555537208.db2.gz BEOQYAJJVZDJGB-JZJYNLBNSA-N 0 1 499.706 3.926 50 10 JHCAMN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c32)cc1O ZINC000096115811 569734853 /nfs/dbraw/zinc/73/48/53/569734853.db2.gz UNZNEYCPXFEEGD-CYBMUJFWSA-N 0 1 462.410 3.732 50 10 biogenic JHCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 ZINC000002978140 194192052 /nfs/dbraw/zinc/19/20/52/194192052.db2.gz QPMGISFXALTTRS-UHFFFAOYSA-N 0 1 458.898 3.563 50 10 JHCAMN CC(C)Oc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCN(C)CC2)cc1 ZINC000022734733 519778777 /nfs/dbraw/zinc/77/87/77/519778777.db2.gz VRYQZAQQGKCPDL-AREMUKBSSA-N 0 1 450.627 3.575 50 10 JHCAMN CCOC(=O)Cn1cc(C=C2C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21 ZINC000001163053 520918384 /nfs/dbraw/zinc/91/83/84/520918384.db2.gz IHGFMUMGPINTLT-XDHOZWIPSA-N 0 1 463.515 3.885 50 10 JHCAMN CN1CCN([C@@H](CNC(=O)c2ccc(Br)cc2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022734800 523918848 /nfs/dbraw/zinc/91/88/48/523918848.db2.gz HGYJUVLLLKWDFI-QHCPKHFHSA-N 0 1 471.443 3.550 50 10 JHCAMN COc1ccc([C@@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3O)CCC5)=NN2)c(OC)c1OC ZINC000012388869 525239396 /nfs/dbraw/zinc/23/93/96/525239396.db2.gz XRLVQOUDQJDJBE-INIZCTEOSA-N 0 1 450.491 3.760 50 10 JHCAMN COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4)o3)C2=O)cc1 ZINC000000666850 553742868 /nfs/dbraw/zinc/74/28/68/553742868.db2.gz GQFPATPIYXTFJO-STZFKDTASA-N 0 1 474.469 3.760 50 10 JHCAMN COc1ccc(S(=O)(=O)Nc2c(C)cc(O)c(S(=O)(=O)c3ccc(OC)cc3)c2C)cc1 ZINC000002503817 554230361 /nfs/dbraw/zinc/23/03/61/554230361.db2.gz UIHNGICSNZTTDF-UHFFFAOYSA-N 0 1 477.560 3.660 50 10 JHCAMN CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1OC ZINC000002810659 554360180 /nfs/dbraw/zinc/36/01/80/554360180.db2.gz YCOAVJAVZGIORW-VGOFMYFVSA-N 0 1 479.327 3.827 50 10 JHCAMN COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c(OC)c1 ZINC000008800235 554686936 /nfs/dbraw/zinc/68/69/36/554686936.db2.gz YXJFZAKYADFOJZ-HSZRJFAPSA-N 0 1 473.639 3.592 50 10 JHCAMN COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)c1 ZINC000008819182 554703810 /nfs/dbraw/zinc/70/38/10/554703810.db2.gz UCEWAUISAFQYHL-WQRHYEAKSA-N 0 1 473.532 3.929 50 10 JHCAMN Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCC1 ZINC000009135711 554932453 /nfs/dbraw/zinc/93/24/53/554932453.db2.gz WLBMXVBPLFYLKD-HSZRJFAPSA-N 0 1 455.002 3.923 50 10 JHCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCOc1ccccc1[C@@H](C)CC ZINC000009762583 555487715 /nfs/dbraw/zinc/48/77/15/555487715.db2.gz IMGFXCKLQZCZOV-INIZCTEOSA-N 0 1 452.507 3.806 50 10 JHCAMN Cc1cccc(OCCOCCOc2cccc(/C=C3/C(=O)NN(c4ccccc4)C3=O)c2)c1 ZINC000013896120 555643340 /nfs/dbraw/zinc/64/33/40/555643340.db2.gz POPFBKVCVMDOCJ-PLRJNAJWSA-N 0 1 458.514 3.931 50 10 JHCAMN COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(OC)cc4)C3=O)o2)c(C)c1 ZINC000012364146 555959195 /nfs/dbraw/zinc/95/91/95/555959195.db2.gz XLZLOGDKCQSKLN-DEDYPNTBSA-N 0 1 476.510 3.882 50 10 JHCAMN COc1cc([C@@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3O)CCC5)=NN2)cc(OC)c1OC ZINC000012391814 555975107 /nfs/dbraw/zinc/97/51/07/555975107.db2.gz GYRCGZLJXKBDSV-INIZCTEOSA-N 0 1 450.491 3.760 50 10 JHCAMN CSc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCCCC1 ZINC000013007973 556199508 /nfs/dbraw/zinc/19/95/08/556199508.db2.gz FHBXIRBQYNHDDQ-QFIPXVFZSA-N 0 1 452.624 3.683 50 10 JHCAMN Cc1cccc(OCCOCCOc2ccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)cc2)c1 ZINC000027531688 556292048 /nfs/dbraw/zinc/29/20/48/556292048.db2.gz SAPNHCNADAKQAO-NCELDCMTSA-N 0 1 458.514 3.931 50 10 JHCAMN O=S(=O)(Nc1ccc(Oc2nc3ccccc3n3cnnc23)cc1)c1cccc2nsnc21 ZINC000035527531 569699331 /nfs/dbraw/zinc/69/93/31/569699331.db2.gz UCIUDCPIXROPPK-UHFFFAOYSA-N 0 1 475.515 3.875 50 10 JHCAMN COc1cc(N2CCOCC2)ccc1C=C1C(=O)NC(=S)N(c2ccc(C)c(C)c2)C1=O ZINC000001153021 522636648 /nfs/dbraw/zinc/63/66/48/522636648.db2.gz VEHCUHJNDQTZCK-DEDYPNTBSA-N 0 1 451.548 3.820 50 10 JHCAMN CN1CCN(c2ccc(CNC(=O)CSc3nccnc3Sc3ccccc3)cc2)CC1 ZINC000033288909 523925565 /nfs/dbraw/zinc/92/55/65/523925565.db2.gz RFCLEAKWZFCXPT-UHFFFAOYSA-N 0 1 465.648 3.788 50 10 JHCAMN COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cc(OC)ccc5O)CC4)c3C2=O)cc1 ZINC000014885911 524021852 /nfs/dbraw/zinc/02/18/52/524021852.db2.gz KFDYAFNKKDOYDX-UHFFFAOYSA-N 0 1 487.556 3.528 50 10 JHCAMN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)o1 ZINC000001186632 525453550 /nfs/dbraw/zinc/45/35/50/525453550.db2.gz DMGQOACPDZCETA-PTNGSMBKSA-N 0 1 467.434 3.834 50 10 JHCAMN COCCn1c(C)cc(/C=C2/C(=O)NC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c1C ZINC000002174769 554077282 /nfs/dbraw/zinc/07/72/82/554077282.db2.gz WEMREPMWYHASFW-IDUWFGFVSA-N 0 1 452.363 3.889 50 10 JHCAMN COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000008800164 554687000 /nfs/dbraw/zinc/68/70/00/554687000.db2.gz JLKUOZDYPAZFHW-QHCPKHFHSA-N 0 1 473.639 3.592 50 10 JHCAMN O=C(Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br)c1cccc2ccccc21 ZINC000008861531 554758760 /nfs/dbraw/zinc/75/87/60/554758760.db2.gz FXGWGELIKFGQPY-UHFFFAOYSA-N 0 1 465.259 3.571 50 10 JHCAMN CCCCCCOc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000008983682 554847936 /nfs/dbraw/zinc/84/79/36/554847936.db2.gz LFTBUACFUAPTRZ-UHFFFAOYSA-N 0 1 452.507 3.853 50 10 JHCAMN O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1ccc([N+](=O)[O-])cc1O ZINC000011866662 555842241 /nfs/dbraw/zinc/84/22/41/555842241.db2.gz ODPVNIAPCCUMIR-VIZOYTHASA-N 0 1 494.348 3.903 50 10 JHCAMN COc1cc(OC)c([C@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3O)CCC5)=NN2)cc1OC ZINC000012321357 555951725 /nfs/dbraw/zinc/95/17/25/555951725.db2.gz LHXIGMMTFURWAD-MRXNPFEDSA-N 0 1 450.491 3.760 50 10 JHCAMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(Br)cc1O ZINC000015799782 556007999 /nfs/dbraw/zinc/00/79/99/556007999.db2.gz WIKJLNKUVWTZFD-YRNVUSSQSA-N 0 1 465.300 3.524 50 10 JHCAMN COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCCCC1 ZINC000023858096 556093087 /nfs/dbraw/zinc/09/30/87/556093087.db2.gz QFFRRHGBBUXXEA-QFIPXVFZSA-N 0 1 471.001 3.623 50 10 JHCAMN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c32)ccc1O ZINC000096115038 569734039 /nfs/dbraw/zinc/73/40/39/569734039.db2.gz YRMLNHXDZAJKMI-CYBMUJFWSA-N 0 1 462.410 3.732 50 10 biogenic JHCAMN CN1C[C@@H](c2ccccc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12c1ccccc1N(C)C2=O ZINC000102776981 569823634 /nfs/dbraw/zinc/82/36/34/569823634.db2.gz MPVNNLAKGHBISK-YMSRPXOMSA-N 0 1 489.622 3.980 50 10 JHCAMN CCOC(=O)[C@@H]1CCC[N@@H+](C2CCN(c3cccc([N-]S(=O)(=O)c4ccc(F)cc4)c3)CC2)C1 ZINC000014984394 521114702 /nfs/dbraw/zinc/11/47/02/521114702.db2.gz KMUSZBRHQINVQP-LJQANCHMSA-N 0 1 489.613 3.870 50 10 JHCAMN CCOC(=O)[C@@H]1CCC[N@H+](C2CCN(c3cccc([N-]S(=O)(=O)c4ccc(F)cc4)c3)CC2)C1 ZINC000014984394 521114707 /nfs/dbraw/zinc/11/47/07/521114707.db2.gz KMUSZBRHQINVQP-LJQANCHMSA-N 0 1 489.613 3.870 50 10 JHCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O ZINC000016675911 521962003 /nfs/dbraw/zinc/96/20/03/521962003.db2.gz MMMDOHGFEITLLY-LFYBBSHMSA-N 0 1 467.728 3.648 50 10 JHCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O ZINC000001198487 521964218 /nfs/dbraw/zinc/96/42/18/521964218.db2.gz NAYZNAGXXKAJFP-WUXMJOGZSA-N 0 1 467.728 3.648 50 10 JHCAMN CN1CCN([C@@H](CNC(=O)c2ccc(C(F)(F)F)cc2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022734745 523917984 /nfs/dbraw/zinc/91/79/84/523917984.db2.gz CPWPOJNHXGBVCC-QHCPKHFHSA-N 0 1 460.544 3.806 50 10 JHCAMN CCC(=O)NCCc1c(C=C2C(=O)NC(=S)N(c3cccc(C)c3)C2=O)[nH]c2ccccc21 ZINC000001264653 553938134 /nfs/dbraw/zinc/93/81/34/553938134.db2.gz GHKSEZBULLTPCW-RGEXLXHISA-N 0 1 460.559 3.788 50 10 JHCAMN COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(NC(C)=O)cc4)c3C)C(=O)NC2=S)cc1 ZINC000002099449 554041977 /nfs/dbraw/zinc/04/19/77/554041977.db2.gz XKYLZPVQSDODCX-UCQKPKSFSA-N 0 1 488.569 3.892 50 10 JHCAMN COc1ccc(CCN2C(=O)NC(=O)C(=Cc3c[nH]c4ccc(Br)cc34)C2=O)cc1OC ZINC000008764713 554665350 /nfs/dbraw/zinc/66/53/50/554665350.db2.gz RWGWOWBKTSABHP-LICLKQGHSA-N 0 1 498.333 3.857 50 10 biogenic JHCAMN COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1C ZINC000008800204 554686951 /nfs/dbraw/zinc/68/69/51/554686951.db2.gz IGYDYVMZLGXTEF-XMMPIXPASA-N 0 1 457.640 3.892 50 10 JHCAMN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1C ZINC000008800203 554686959 /nfs/dbraw/zinc/68/69/59/554686959.db2.gz IGYDYVMZLGXTEF-DEOSSOPVSA-N 0 1 457.640 3.892 50 10 JHCAMN CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C3CCCCC3)C2=O)CC1 ZINC000008834789 554732857 /nfs/dbraw/zinc/73/28/57/554732857.db2.gz ZBBZIZNJQCXFOM-SILNSSARSA-N 0 1 497.690 3.679 50 10 JHCAMN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)o1 ZINC000022310584 555920082 /nfs/dbraw/zinc/92/00/82/555920082.db2.gz GERGISXKAJVPEX-GZTJUZNOSA-N 0 1 467.434 3.834 50 10 JHCAMN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1Cl ZINC000013008129 556199937 /nfs/dbraw/zinc/19/99/37/556199937.db2.gz NDDMUVHWECNQTP-QHCPKHFHSA-N 0 1 455.002 3.923 50 10 JHCAMN COc1ccc(C=C2C(=O)NC(=O)N(C(C)(C)C)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000017027914 556207312 /nfs/dbraw/zinc/20/73/12/556207312.db2.gz LKVHREGGTWHGSE-PDGQHHTCSA-N 0 1 461.474 3.592 50 10 JHCAMN CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(C)cc2)c1O ZINC000103790662 569838039 /nfs/dbraw/zinc/83/80/39/569838039.db2.gz JUAQKMVQBFGDJJ-XNTDXEJSSA-N 0 1 471.300 3.653 50 10 JHCAMN O=C1NC(=O)C(=Cc2ccc(OCc3cccc4ccccc43)c(Br)c2)C(=O)N1 ZINC000001198539 194068157 /nfs/dbraw/zinc/06/81/57/194068157.db2.gz UIQKKKVLQQDTHI-UHFFFAOYSA-N 0 1 451.276 3.931 50 10 JHCAMN CCCCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCN(CC)CC2)SC1=S ZINC000033452750 520074150 /nfs/dbraw/zinc/07/41/50/520074150.db2.gz BEOQYAJJVZDJGB-LVZFUZTISA-N 0 1 499.706 3.926 50 10 JHCAMN CCCCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCN(CC)CC2)SC1=S ZINC000033581166 520074858 /nfs/dbraw/zinc/07/48/58/520074858.db2.gz KZUYXYVOFNBLCY-CAPFRKAQSA-N 0 1 499.706 3.926 50 10 JHCAMN COc1cc(Br)c(/C=C2/C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000016269112 522019710 /nfs/dbraw/zinc/01/97/10/522019710.db2.gz XNVVVXOSEUELLY-NVNXTCNLSA-N 0 1 475.364 3.914 50 10 JHCAMN COc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000001160686 522019855 /nfs/dbraw/zinc/01/98/55/522019855.db2.gz XNVVVXOSEUELLY-OVCLIPMQSA-N 0 1 475.364 3.914 50 10 JHCAMN COc1cccc(N2C(=O)/C(=C\c3c[nH]c4ccc(Br)cc34)C(=O)NC2=S)c1 ZINC000016193656 526138684 /nfs/dbraw/zinc/13/86/84/526138684.db2.gz GARWNXMNKUHORQ-APSNUPSMSA-N 0 1 456.321 3.770 50 10 JHCAMN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=S)N(c3ccccc3F)C1=O)CCCC2 ZINC000000638280 553722342 /nfs/dbraw/zinc/72/23/42/553722342.db2.gz GMKKXIZPFSTXNE-ACCUITESSA-N 0 1 473.551 3.686 50 10 JHCAMN COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000008800163 554686984 /nfs/dbraw/zinc/68/69/84/554686984.db2.gz JLKUOZDYPAZFHW-HSZRJFAPSA-N 0 1 473.639 3.592 50 10 JHCAMN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2ccco2)[C@]12C(=O)Nc1ccccc12 ZINC000008964804 554838699 /nfs/dbraw/zinc/83/86/99/554838699.db2.gz ZILJQYFVSJHHBV-ZOJNDGCKSA-N 0 1 454.482 3.850 50 10 biogenic JHCAMN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(C(=O)c2ccco2)[C@]12C(=O)Nc1ccccc12 ZINC000008964804 554838702 /nfs/dbraw/zinc/83/87/02/554838702.db2.gz ZILJQYFVSJHHBV-ZOJNDGCKSA-N 0 1 454.482 3.850 50 10 biogenic JHCAMN CSc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c1 ZINC000009135539 554932083 /nfs/dbraw/zinc/93/20/83/554932083.db2.gz GOZTWJTXFZKUJD-HSZRJFAPSA-N 0 1 452.624 3.683 50 10 JHCAMN COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCC1 ZINC000009135745 554932464 /nfs/dbraw/zinc/93/24/64/554932464.db2.gz FEXCKWFFMNOUHA-QFIPXVFZSA-N 0 1 471.001 3.623 50 10 JHCAMN CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccccc3Cl)N3CCCCC3)ccc21 ZINC000009165140 554950841 /nfs/dbraw/zinc/95/08/41/554950841.db2.gz CMMOGLXVFOCDPQ-XMMPIXPASA-N 0 1 469.029 3.682 50 10 JHCAMN COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1cc(Cl)ccc1[O-])CC2 ZINC000014530946 555817974 /nfs/dbraw/zinc/81/79/74/555817974.db2.gz WJXXKRVFBADIKG-UHFFFAOYSA-N 0 1 471.985 3.881 50 10 JHCAMN CCOc1cccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCOCC2)c1O ZINC000012134485 555912634 /nfs/dbraw/zinc/91/26/34/555912634.db2.gz PGMKHWHGLJXEHZ-RTWAWAEBSA-N 0 1 460.571 3.524 50 10 JHCAMN COc1ccc(N2CCN(CCCNC(=O)c3cnc(SC)nc3-c3ccccc3)CC2)cc1 ZINC000015681116 555950341 /nfs/dbraw/zinc/95/03/41/555950341.db2.gz QYZDASURNFWUQX-UHFFFAOYSA-N 0 1 477.634 3.816 50 10 JHCAMN COc1ccc(N2CCN(CCCNC(=O)[C@@H]3Cc4ccccc4N3C(=O)c3ccccc3)CC2)cc1 ZINC000015773970 555992423 /nfs/dbraw/zinc/99/24/23/555992423.db2.gz KUTUREGBOLGWQW-NDEPHWFRSA-N 0 1 498.627 3.595 50 10 JHCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCOCCOc1cccc(C)c1 ZINC000027531792 556292374 /nfs/dbraw/zinc/29/23/74/556292374.db2.gz CMMIKWBOJCUOBN-HKOYGPOVSA-N 0 1 488.540 3.939 50 10 JHCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCCOCCOc1ccccc1C ZINC000083311776 569708503 /nfs/dbraw/zinc/70/85/03/569708503.db2.gz MTQOFWRBHFYKHT-NKFKGCMQSA-N 0 1 488.540 3.939 50 10 JHCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@H](c1ccc3c(c1)OCO3)CC(=O)O2 ZINC000096113933 569733059 /nfs/dbraw/zinc/73/30/59/569733059.db2.gz UTLJGMMEUUYQAS-ZDUSSCGKSA-N 0 1 460.394 3.747 50 10 biogenic JHCAMN CCOC(=O)COc1ccc(C=C2C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000096556993 569740851 /nfs/dbraw/zinc/74/08/51/569740851.db2.gz FTDGAKSKBAZMAE-WQRHYEAKSA-N 0 1 468.531 3.926 50 10 JHCAMN Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCC1 ZINC000009135709 194562686 /nfs/dbraw/zinc/56/26/86/194562686.db2.gz WLBMXVBPLFYLKD-QHCPKHFHSA-N 0 1 455.002 3.923 50 10 JHCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1Br ZINC000016676161 523417202 /nfs/dbraw/zinc/41/72/02/523417202.db2.gz KRAOZZSVCBGNRN-NTUHNPAUSA-N 0 1 451.729 3.942 50 10 JHCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(Cl)c1O ZINC000000852855 553798789 /nfs/dbraw/zinc/79/87/89/553798789.db2.gz IKHYZFOKDJELFN-LFYBBSHMSA-N 0 1 467.728 3.648 50 10 JHCAMN COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)C(=O)NC2=S)cc1 ZINC000002177214 554077561 /nfs/dbraw/zinc/07/75/61/554077561.db2.gz VJNQTNVBIUSCKH-JAIQZWGSSA-N 0 1 475.526 3.663 50 10 JHCAMN O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1ccc(N2CCOCC2)o1 ZINC000009046095 554870287 /nfs/dbraw/zinc/87/02/87/554870287.db2.gz HKYQEALLZOKJMH-BENRWUELSA-N 0 1 452.319 3.666 50 10 JHCAMN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1F ZINC000009138328 554933679 /nfs/dbraw/zinc/93/36/79/554933679.db2.gz ZSSIDVQBEXWMOW-XMMPIXPASA-N 0 1 452.574 3.798 50 10 JHCAMN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1O ZINC000009444386 555217640 /nfs/dbraw/zinc/21/76/40/555217640.db2.gz YNVKDZQWTKUZSE-NVMNQCDNSA-N 0 1 487.515 3.649 50 10 JHCAMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000015012832 555854722 /nfs/dbraw/zinc/85/47/22/555854722.db2.gz FBZMPEPPUMNUGQ-GRSHGNNSSA-N 0 1 463.490 3.793 50 10 JHCAMN COc1ccc(N2CCN(CCCNC(=O)[C@H]3Cc4ccccc4N3C(=O)c3ccccc3)CC2)cc1 ZINC000015773972 555992400 /nfs/dbraw/zinc/99/24/00/555992400.db2.gz KUTUREGBOLGWQW-MUUNZHRXSA-N 0 1 498.627 3.595 50 10 JHCAMN COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n[nH]4)s3)CC2)cc1 ZINC000085664770 569714843 /nfs/dbraw/zinc/71/48/43/569714843.db2.gz USGLKRCQWQKJGM-UHFFFAOYSA-N 0 1 472.514 3.677 50 10 JHCAMN CN1C[C@@H](c2ccco2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12c1ccccc1N(C)C2=O ZINC000035851573 569716381 /nfs/dbraw/zinc/71/63/81/569716381.db2.gz KMMWZRLEGSDVLQ-CNVLFFCLSA-N 0 1 489.622 3.980 50 10 JHCAMN Cc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000035855628 569716931 /nfs/dbraw/zinc/71/69/31/569716931.db2.gz DZPGGQKWPDGVDA-PISWEHOVSA-N 0 1 493.610 3.881 50 10 JHCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@@H](c1cc3ccccc3[nH]c1=O)CC(=O)O2 ZINC000096115167 569734343 /nfs/dbraw/zinc/73/43/43/569734343.db2.gz YYTPPRPZIOXMJZ-CQSZACIVSA-N 0 1 483.432 3.859 50 10 biogenic JHCAMN COc1cc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(I)c1O ZINC000038176434 569799959 /nfs/dbraw/zinc/79/99/59/569799959.db2.gz FEXGRDNCEPDWCE-SDQBBNPISA-N 0 1 498.273 3.816 50 10 JHCAMN CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000009259414 520591559 /nfs/dbraw/zinc/59/15/59/520591559.db2.gz MVVALGSPKWKKGE-OQLLNIDSSA-N 0 1 475.364 3.996 50 10 JHCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000009425638 520692138 /nfs/dbraw/zinc/69/21/38/520692138.db2.gz NGNYQRIUNFNEHY-MRXNPFEDSA-N 0 1 452.507 3.806 50 10 JHCAMN COCCn1c(C)cc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c1C ZINC000015836566 522061090 /nfs/dbraw/zinc/06/10/90/522061090.db2.gz ISBIWNOZODGWKT-UVTDQMKNSA-N 0 1 452.363 3.889 50 10 JHCAMN COc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O ZINC000016677489 522311889 /nfs/dbraw/zinc/31/18/89/522311889.db2.gz SJHPMPPOMLPACF-UHFFFAOYSA-N 0 1 459.414 3.892 50 10 JHCAMN CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(C)cc2)c1O ZINC000000688914 553758383 /nfs/dbraw/zinc/75/83/83/553758383.db2.gz JUAQKMVQBFGDJJ-GDNBJRDFSA-N 0 1 471.300 3.653 50 10 JHCAMN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1Cl ZINC000009135770 554932480 /nfs/dbraw/zinc/93/24/80/554932480.db2.gz HBUZIPZTZQJSIB-HSZRJFAPSA-N 0 1 455.002 3.923 50 10 JHCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1Cl ZINC000009311085 555087266 /nfs/dbraw/zinc/08/72/66/555087266.db2.gz SDMWTRQROZAGOP-NTUHNPAUSA-N 0 1 451.729 3.942 50 10 JHCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000009465350 555239256 /nfs/dbraw/zinc/23/92/56/555239256.db2.gz AWZQBMVVDXAQRL-WJDWOHSUSA-N 0 1 464.434 3.753 50 10 JHCAMN COc1ccc(N2CCN(CCCNC(=O)c3cc4c(s3)c3ccccc3oc4=O)CC2)cc1 ZINC000009776753 555495029 /nfs/dbraw/zinc/49/50/29/555495029.db2.gz JGQNHZPAHZCLOO-UHFFFAOYSA-N 0 1 477.586 3.958 50 10 JHCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCCCOc1ccccc1 ZINC000013893845 555641493 /nfs/dbraw/zinc/64/14/93/555641493.db2.gz YNVDQJFWTMMVJX-XLNRJJMWSA-N 0 1 459.458 3.904 50 10 JHCAMN COc1ccc(N2CCN(Cc3coc(=O)c(C[N@@H+]4CC[C@H](c5ccccc5)C4)c3[O-])CC2)cc1 ZINC000101412870 569797260 /nfs/dbraw/zinc/79/72/60/569797260.db2.gz PJGXFBRLOOWTGJ-QFIPXVFZSA-N 0 1 475.589 3.666 50 10 JHCAMN COc1ccc(N2CCN(Cc3coc(=O)c(C[N@H+]4CC[C@H](c5ccccc5)C4)c3[O-])CC2)cc1 ZINC000101412870 569797261 /nfs/dbraw/zinc/79/72/61/569797261.db2.gz PJGXFBRLOOWTGJ-QFIPXVFZSA-N 0 1 475.589 3.666 50 10 JHCAMN CCN(CC)c1ccc(C=C2C(=O)NC(=S)N(c3cc(OC)ccc3OC)C2=O)c(O)c1 ZINC000001444034 194122201 /nfs/dbraw/zinc/12/22/01/194122201.db2.gz RJQICGLRFVSXSK-GZTJUZNOSA-N 0 1 455.536 3.927 50 10 JHCAMN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)n[nH]4)sc3C)CC2)cc1 ZINC000033299316 524429188 /nfs/dbraw/zinc/42/91/88/524429188.db2.gz XTQUCUQPAPAZMH-UHFFFAOYSA-N 0 1 486.541 3.985 50 10 JHCAMN O=C(CCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1O ZINC000027530510 526431548 /nfs/dbraw/zinc/43/15/48/526431548.db2.gz YNVKDZQWTKUZSE-GIJQJNRQSA-N 0 1 487.515 3.649 50 10 JHCAMN CN(C)c1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1Br ZINC000000822703 553786893 /nfs/dbraw/zinc/78/68/93/553786893.db2.gz KVXFDGYJOVOZJE-ZROIWOOFSA-N 0 1 465.145 3.739 50 10 JHCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000002261366 554122087 /nfs/dbraw/zinc/12/20/87/554122087.db2.gz AWZQBMVVDXAQRL-LFIBNONCSA-N 0 1 464.434 3.753 50 10 JHCAMN COc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(OC)cc3)c2C)cc1 ZINC000002503808 554230318 /nfs/dbraw/zinc/23/03/18/554230318.db2.gz UQHQOVYGBMXQMJ-UHFFFAOYSA-N 0 1 477.560 3.660 50 10 JHCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(C[S@](=O)c4ccc(C)cc4)o3)CC2)cc1 ZINC000009115702 554902557 /nfs/dbraw/zinc/90/25/57/554902557.db2.gz YHLUALYMVRWJLL-PGUFJCEWSA-N 0 1 495.645 3.847 50 10 JHCAMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cccn1-c1ccc(O)cc1 ZINC000013879948 555638530 /nfs/dbraw/zinc/63/85/30/555638530.db2.gz GMLIEKHODFZISX-LDADJPATSA-N 0 1 468.332 3.777 50 10 JHCAMN COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(Cc1ccc(N(C)C)cc1)CC2 ZINC000020599447 555840980 /nfs/dbraw/zinc/84/09/80/555840980.db2.gz RJAXJIIUFRNXSZ-UHFFFAOYSA-N 0 1 489.616 3.771 50 10 JHCAMN COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c(O)c1 ZINC000012160880 555930885 /nfs/dbraw/zinc/93/08/85/555930885.db2.gz XRVQEXJDHSFPTM-UHFFFAOYSA-N 0 1 463.559 3.581 50 10 JHCAMN 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/nfs/dbraw/zinc/92/28/34/555922834.db2.gz BXARPNAAIJCUBS-UHFFFAOYSA-N 0 1 471.602 3.698 50 10 JHCAMN COc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C(=O)NC2=S)cc1 ZINC000012363164 555958584 /nfs/dbraw/zinc/95/85/84/555958584.db2.gz YAEOMBOGHBOIKS-XDHOZWIPSA-N 0 1 476.470 3.622 50 10 JHCAMN COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)c(OC)c1 ZINC000012363067 555958726 /nfs/dbraw/zinc/95/87/26/555958726.db2.gz LTNABNFCRZXOEM-DHDCSXOGSA-N 0 1 461.337 3.606 50 10 JHCAMN CCOc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc(OCC)c1OCC ZINC000023080556 556006733 /nfs/dbraw/zinc/00/67/33/556006733.db2.gz ZXPKHHUJCCOTKN-DEOSSOPVSA-N 0 1 498.668 3.667 50 10 JHCAMN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1 ZINC000012563912 556059176 /nfs/dbraw/zinc/05/91/76/556059176.db2.gz HRDWJBWZSCQGGL-OAQYLSRUSA-N 0 1 451.596 3.838 50 10 JHCAMN COc1cc(S(=O)(=O)N2CCCCC2)ccc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000016671877 556150103 /nfs/dbraw/zinc/15/01/03/556150103.db2.gz CNHURGLJEPASDF-SILNSSARSA-N 0 1 454.552 3.588 50 10 JHCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@H](c1cccc3nccnc31)CC(=O)O2 ZINC000096114298 569733462 /nfs/dbraw/zinc/73/34/62/569733462.db2.gz HWRADNJSYYEIHC-AWEZNQCLSA-N 0 1 468.421 3.961 50 10 biogenic JHCAMN COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2c(O)c(=O)c3c(O)cc(-c4ccccc4)oc-3c21 ZINC000096115856 569734881 /nfs/dbraw/zinc/73/48/81/569734881.db2.gz CLAFEYSEICVBNZ-MRXNPFEDSA-N 0 1 488.448 3.864 50 10 biogenic JHCAMN COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096115856 569734882 /nfs/dbraw/zinc/73/48/82/569734882.db2.gz CLAFEYSEICVBNZ-MRXNPFEDSA-N 0 1 488.448 3.864 50 10 biogenic JHCAMN O=C(Oc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O)c1cccc2ccccc21 ZINC000001193924 194066453 /nfs/dbraw/zinc/06/64/53/194066453.db2.gz NSISZSAYCOCLQF-UHFFFAOYSA-N 0 1 465.259 3.571 50 10 JHCAMN COc1ccc(N2CCN(C(=O)c3ccc(OC)c(S(=O)(=O)Nc4ccc(C)cc4)c3)CC2)cc1 ZINC000003378339 194308512 /nfs/dbraw/zinc/30/85/12/194308512.db2.gz OTDZENIYOKFLSX-UHFFFAOYSA-N 0 1 495.601 3.775 50 10 JHCAMN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1OC ZINC000003865684 194365620 /nfs/dbraw/zinc/36/56/20/194365620.db2.gz QAUDRXWWNARMBA-ZDLGFXPLSA-N 0 1 489.531 3.548 50 10 JHCAMN COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OCCc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000016196240 522084138 /nfs/dbraw/zinc/08/41/38/522084138.db2.gz SDBXTJGSNZSANA-JWGURIENSA-N 0 1 472.497 3.565 50 10 JHCAMN CN(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3nc4ccc(Br)cc4[nH]3)C2)cc1 ZINC000033071345 522199583 /nfs/dbraw/zinc/19/95/83/522199583.db2.gz LJSXFQQYJBWHAX-MRXNPFEDSA-N 0 1 456.388 3.924 50 10 JHCAMN CN1CCc2cc([C@@H](CNC(=O)Cc3ccc(-c4ccccc4)cc3)N3CCN(C)CC3)ccc21 ZINC000022733705 523997900 /nfs/dbraw/zinc/99/79/00/523997900.db2.gz DSYBGUXZZYEYLE-GDLZYMKVSA-N 0 1 468.645 3.993 50 10 JHCAMN COc1cccc(N2C(=O)C(=Cc3cn(CC(=O)N4CCCC4)c4ccccc34)C(=O)NC2=S)c1 ZINC000033332149 526138966 /nfs/dbraw/zinc/13/89/66/526138966.db2.gz FTQTWTIFUZPEDJ-BKUYFWCQSA-N 0 1 488.569 3.944 50 10 JHCAMN CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)N3CCCCC3)ccc21 ZINC000009138051 554933043 /nfs/dbraw/zinc/93/30/43/554933043.db2.gz CLOUPTMQQKXQJQ-XMMPIXPASA-N 0 1 469.029 3.682 50 10 JHCAMN COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C(=O)NC2=S)cc1 ZINC000009438743 555208508 /nfs/dbraw/zinc/20/85/08/555208508.db2.gz AFBFUYMAWMRKIW-PDGQHHTCSA-N 0 1 479.470 3.703 50 10 JHCAMN CCOc1cccc(N2C(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)C(=O)NC2=S)c1 ZINC000009465419 555239615 /nfs/dbraw/zinc/23/96/15/555239615.db2.gz JRSDOGDTIYRVIW-YBEGLDIGSA-N 0 1 474.380 3.745 50 10 JHCAMN Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(O)c(Br)c2)C(=O)NC1=S ZINC000009851164 555554085 /nfs/dbraw/zinc/55/40/85/555554085.db2.gz NRHYJGRRQMGMJR-YRNVUSSQSA-N 0 1 451.729 3.948 50 10 JHCAMN CSc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)c1 ZINC000013007930 556199466 /nfs/dbraw/zinc/19/94/66/556199466.db2.gz XCAGSADEKNZLTL-HSZRJFAPSA-N 0 1 452.624 3.683 50 10 JHCAMN Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCCC1 ZINC000013008134 556199774 /nfs/dbraw/zinc/19/97/74/556199774.db2.gz WJJBONMWNSSADQ-HSZRJFAPSA-N 0 1 455.002 3.923 50 10 JHCAMN CCCOC(=O)c1cccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(C(=O)OC)cc4)C3=O)o2)c1 ZINC000032099588 556416228 /nfs/dbraw/zinc/41/62/28/556416228.db2.gz NYQSSFWAWBJLBI-QNGOZBTKSA-N 0 1 474.469 3.761 50 10 JHCAMN O=c1cc(-c2cc3cc(Br)ccc3oc2=O)c2ccc([O-])c(C[NH+]3CCOCC3)c2o1 ZINC000020611317 195185141 /nfs/dbraw/zinc/18/51/41/195185141.db2.gz FIACVWPVEKBOGU-UHFFFAOYSA-N 0 1 484.302 3.867 50 10 biogenic JHCAMN Cc1ccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCCC4)o3)C(=O)NC2=S)cc1 ZINC000001172521 524917281 /nfs/dbraw/zinc/91/72/81/524917281.db2.gz OUTBSTQZNVSGNW-XNTDXEJSSA-N 0 1 460.353 3.782 50 10 JHCAMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000001173764 526088512 /nfs/dbraw/zinc/08/85/12/526088512.db2.gz IRNCTCVXMBDKAC-WQRHYEAKSA-N 0 1 464.478 3.973 50 10 JHCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000002829885 554367687 /nfs/dbraw/zinc/36/76/87/554367687.db2.gz QTRMLGMMAFALPM-UHFFFAOYSA-N 0 1 458.898 3.563 50 10 JHCAMN COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C(O)c2ccncc2)[C@]12C(=O)Nc1ccccc12 ZINC000008918601 554815364 /nfs/dbraw/zinc/81/53/64/554815364.db2.gz KGSVEJBVASUCGS-KALPRAJFSA-N 0 1 465.509 3.652 50 10 biogenic JHCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)N3CCCC3)ccc21 ZINC000008964117 554838228 /nfs/dbraw/zinc/83/82/28/554838228.db2.gz QBUPXMACTMKUGW-OAQYLSRUSA-N 0 1 460.500 3.590 50 10 JHCAMN CSc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c1 ZINC000009135540 554932073 /nfs/dbraw/zinc/93/20/73/554932073.db2.gz GOZTWJTXFZKUJD-QHCPKHFHSA-N 0 1 452.624 3.683 50 10 JHCAMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc2c3c(c1)CCCN3CCC2 ZINC000009380075 555141958 /nfs/dbraw/zinc/14/19/58/555141958.db2.gz OTUPGPFBNCLHOZ-UYRXBGFRSA-N 0 1 482.403 3.979 50 10 JHCAMN Cc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013541752 555489330 /nfs/dbraw/zinc/48/93/30/555489330.db2.gz DZPGGQKWPDGVDA-XYHYBEPMSA-N 0 1 493.610 3.881 50 10 JHCAMN COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCCC1 ZINC000023858094 556093234 /nfs/dbraw/zinc/09/32/34/556093234.db2.gz QFFRRHGBBUXXEA-JOCHJYFZSA-N 0 1 471.001 3.623 50 10 JHCAMN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c(O)c3oc1c2-c1ccc2c(c1)n(C)c(=O)n2C ZINC000095477925 569724473 /nfs/dbraw/zinc/72/44/73/569724473.db2.gz YFJSXGOSDQQEPB-UHFFFAOYSA-N 0 1 459.462 3.886 50 10 JHCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@@H](c1ccc3c(c1)OCO3)CC(=O)O2 ZINC000096113934 569733105 /nfs/dbraw/zinc/73/31/05/569733105.db2.gz UTLJGMMEUUYQAS-CYBMUJFWSA-N 0 1 460.394 3.747 50 10 biogenic JHCAMN COc1ccc(N2CCN(Cc3coc(=O)c(C[N@@H+]4CC[C@@H](c5ccccc5)C4)c3[O-])CC2)cc1 ZINC000101412871 569797274 /nfs/dbraw/zinc/79/72/74/569797274.db2.gz PJGXFBRLOOWTGJ-JOCHJYFZSA-N 0 1 475.589 3.666 50 10 JHCAMN COc1ccc(N2CCN(Cc3coc(=O)c(C[N@H+]4CC[C@@H](c5ccccc5)C4)c3[O-])CC2)cc1 ZINC000101412871 569797275 /nfs/dbraw/zinc/79/72/75/569797275.db2.gz PJGXFBRLOOWTGJ-JOCHJYFZSA-N 0 1 475.589 3.666 50 10 JHCAMN CN1C[C@@H](c2ccco2)[C@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12c1ccccc1N(C)C2=O ZINC000102768965 569823412 /nfs/dbraw/zinc/82/34/12/569823412.db2.gz KMMWZRLEGSDVLQ-RRWZXMNXSA-N 0 1 489.622 3.980 50 10 JHCAMN COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccnc4)c3C)C(=O)NC2=S)c(OC)c1 ZINC000001260949 194080825 /nfs/dbraw/zinc/08/08/25/194080825.db2.gz BWRQEDOLPPUKBO-YBFXNURJSA-N 0 1 462.531 3.749 50 10 JHCAMN COc1cc(OC)c(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000002918912 194169194 /nfs/dbraw/zinc/16/91/94/194169194.db2.gz NOFKWEGWDKHWOR-NTUHNPAUSA-N 0 1 481.755 3.951 50 10 JHCAMN O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccc([N+](=O)[O-])cc1O ZINC000003865618 194365216 /nfs/dbraw/zinc/36/52/16/194365216.db2.gz ODPVNIAPCCUMIR-CHHVJCJISA-N 0 1 494.348 3.903 50 10 JHCAMN CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1 ZINC000003865687 194365574 /nfs/dbraw/zinc/36/55/74/194365574.db2.gz PKFANFYBVVSIKW-WQRHYEAKSA-N 0 1 473.532 3.929 50 10 JHCAMN COC(=O)Cn1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21 ZINC000016266737 523390108 /nfs/dbraw/zinc/39/01/08/523390108.db2.gz VMMCMBNGJZPCAK-LICLKQGHSA-N 0 1 451.866 3.970 50 10 JHCAMN CCOC(=O)COc1ccc(C=C2C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000000660213 553738834 /nfs/dbraw/zinc/73/88/34/553738834.db2.gz FTDGAKSKBAZMAE-WOJGMQOQSA-N 0 1 468.531 3.926 50 10 JHCAMN CCOc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009165161 554950741 /nfs/dbraw/zinc/95/07/41/554950741.db2.gz YLKHGYULEGUXBD-DEOSSOPVSA-N 0 1 464.610 3.750 50 10 JHCAMN O=C1NC(=O)C(=Cc2cc(Br)c(OCc3ccccc3F)c(Br)c2)C(=O)N1 ZINC000009310317 555086085 /nfs/dbraw/zinc/08/60/85/555086085.db2.gz JYVOWESAIPYASN-UHFFFAOYSA-N 0 1 498.102 3.679 50 10 JHCAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1OCCCOc1ccccc1 ZINC000009679203 555404807 /nfs/dbraw/zinc/40/48/07/555404807.db2.gz YNVDQJFWTMMVJX-OQKWZONESA-N 0 1 459.458 3.904 50 10 JHCAMN COc1cccc(OCCOc2ccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)cc2OC)c1 ZINC000013896672 555643935 /nfs/dbraw/zinc/64/39/35/555643935.db2.gz VSAIVVBTUFNRHL-PXLXIMEGSA-N 0 1 460.486 3.623 50 10 JHCAMN CCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CC[NH+](CC)CC3)c2=O)cc1 ZINC000020567540 555821137 /nfs/dbraw/zinc/82/11/37/555821137.db2.gz SJUNCJBNVRNCEB-UHFFFAOYSA-N 0 1 466.534 3.914 50 10 JHCAMN COc1ccccc1C(=O)Nc1cccc(N2CCC(N3CCN(c4cnccn4)CC3)CC2)c1 ZINC000012190334 555937387 /nfs/dbraw/zinc/93/73/87/555937387.db2.gz WWOBSHISPJFYTJ-UHFFFAOYSA-N 0 1 472.593 3.529 50 10 JHCAMN CSc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCCC2)c1 ZINC000013007934 556199444 /nfs/dbraw/zinc/19/94/44/556199444.db2.gz XCAGSADEKNZLTL-QHCPKHFHSA-N 0 1 452.624 3.683 50 10 JHCAMN CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)N3CCCCC3)ccc21 ZINC000013008022 556199453 /nfs/dbraw/zinc/19/94/53/556199453.db2.gz AYQLYWPRXOZWSV-QFIPXVFZSA-N 0 1 474.527 3.980 50 10 JHCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)N3CCCCC3)ccc21 ZINC000013008019 556199473 /nfs/dbraw/zinc/19/94/73/556199473.db2.gz AYQLYWPRXOZWSV-JOCHJYFZSA-N 0 1 474.527 3.980 50 10 JHCAMN Cc1cc(CNCc2ccco2)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000013113292 556317523 /nfs/dbraw/zinc/31/75/23/556317523.db2.gz BRNPPWYDJDLLRT-UHFFFAOYSA-N 0 1 498.649 3.598 50 10 JHCAMN CCCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CC[NH+](CC)CC3)c2=O)cc1 ZINC000019367839 556346107 /nfs/dbraw/zinc/34/61/07/556346107.db2.gz KVYDWUWDDQMZGA-UHFFFAOYSA-N 0 1 466.534 3.995 50 10 JHCAMN CCOC(=O)c1nc2cc(C)c(C)cc2nc1NCCN1CCN(c2ccc(OC)cc2)CC1 ZINC000032501639 556437073 /nfs/dbraw/zinc/43/70/73/556437073.db2.gz TWLRIHQIFRTZJK-UHFFFAOYSA-N 0 1 463.582 3.666 50 10 JHCAMN CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(C3CCCCC3)C2=O)CC1 ZINC000033887706 569636995 /nfs/dbraw/zinc/63/69/95/569636995.db2.gz 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O=C1NC(=S)N(c2cc(Cl)cc(Cl)c2)C(=O)C1=CNc1ccc(N2CCOCC2)cc1 ZINC000016193563 527056064 /nfs/dbraw/zinc/05/60/64/527056064.db2.gz IQVRBCNSCGWSPD-PDGQHHTCSA-N 0 1 477.373 3.574 50 10 JHCAMN Cn1ccnc1SCC[NH2+]C1CCN(c2cccc([N-]S(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000012246107 527448457 /nfs/dbraw/zinc/44/84/57/527448457.db2.gz SMDFGHWRDRGVTR-UHFFFAOYSA-N 0 1 489.642 3.711 50 10 JHCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1CCOc1cccc(C(F)(F)F)c1 ZINC000002221956 554101342 /nfs/dbraw/zinc/10/13/42/554101342.db2.gz FFWVLMOWZVYVDR-UYRXBGFRSA-N 0 1 473.407 3.841 50 10 JHCAMN CCOc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009138148 554933430 /nfs/dbraw/zinc/93/34/30/554933430.db2.gz JWGWUNRCIGCSQR-RUZDIDTESA-N 0 1 464.610 3.750 50 10 JHCAMN COc1ccc(N2C(=O)C[C@H](N3C(=O)C(=CC=Cc4ccccc4)SC3=S)C2=O)cc1 ZINC000009494170 555277994 /nfs/dbraw/zinc/27/79/94/555277994.db2.gz GPBROFOQGYPWRH-FGHGPBMPSA-N 0 1 450.541 3.785 50 10 JHCAMN COc1ccc(N2C(=O)CC(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)C2=O)cc1 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/nfs/dbraw/zinc/60/53/53/569605353.db2.gz WTHKCEDBKQNHAP-UHFFFAOYSA-N 0 1 492.664 3.574 50 10 JHCAMN COc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(c4ccccc4F)C3=O)c2C)c([N+](=O)[O-])c1 ZINC000001137552 194042812 /nfs/dbraw/zinc/04/28/12/194042812.db2.gz AWYVXAUXMDPDFU-BOPFTXTBSA-N 0 1 494.504 3.981 50 10 JHCAMN COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1cccs1 ZINC000016193668 521962500 /nfs/dbraw/zinc/96/25/00/521962500.db2.gz WBKAHUJAORHSMD-SFQUDFHCSA-N 0 1 462.483 3.638 50 10 JHCAMN CN1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(c4nccnc4Oc4ccccc4)C3)cc2)CC1 ZINC000033289165 523925533 /nfs/dbraw/zinc/92/55/33/523925533.db2.gz ITDIWRSCFOBFEC-HSZRJFAPSA-N 0 1 486.620 3.554 50 10 JHCAMN COc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000002220245 554100326 /nfs/dbraw/zinc/10/03/26/554100326.db2.gz QWOLTQTVADBTRU-STZFKDTASA-N 0 1 476.485 3.716 50 10 JHCAMN COC(=O)c1c2c(sc1NC=C1C(=O)NC(=S)N(c3cc(C)cc(C)c3)C1=O)CCCC2 ZINC000008496922 554600894 /nfs/dbraw/zinc/60/08/94/554600894.db2.gz 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CCOC(=O)COc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000027550313 556296543 /nfs/dbraw/zinc/29/65/43/556296543.db2.gz JGQRJTSOVVHPFX-YBEGLDIGSA-N 0 1 474.922 3.962 50 10 JHCAMN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(Br)cc2)N2CCCC2)cc1 ZINC000008608822 562947138 /nfs/dbraw/zinc/94/71/38/562947138.db2.gz GJEVCPFQTOPWQS-HXUWFJFHSA-N 0 1 452.418 3.631 50 10 JHCAMN COc1ccc(-c2cc3ccc([O-])c(C[N@@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c3oc2=O)cc1 ZINC000085387539 569709789 /nfs/dbraw/zinc/70/97/89/569709789.db2.gz NWROFGNHEYATEJ-FXAWDEMLSA-N 0 1 470.525 3.955 50 10 JHCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@H](c1cc3ccccc3[nH]c1=O)CC(=O)O2 ZINC000096115166 569734290 /nfs/dbraw/zinc/73/42/90/569734290.db2.gz YYTPPRPZIOXMJZ-AWEZNQCLSA-N 0 1 483.432 3.859 50 10 biogenic JHCAMN Cc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000102776477 569823587 /nfs/dbraw/zinc/82/35/87/569823587.db2.gz DZPGGQKWPDGVDA-ZYKLXPEUSA-N 0 1 493.610 3.881 50 10 JHCAMN Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000096246897 130002082 /nfs/dbraw/zinc/00/20/82/130002082.db2.gz TUZHFBKVXLMVFF-KOEQRZSOSA-N 0 1 484.556 3.593 50 10 JHCAMN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OCCc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000016266937 521488721 /nfs/dbraw/zinc/48/87/21/521488721.db2.gz PSPFVBOHJZYOCA-QJOMJCCJSA-N 0 1 486.524 3.955 50 10 JHCAMN COc1ccc(N2CCN(CCCNC(=O)c3cnn(-c4ccc(C)cc4)c3-n3cccc3)CC2)cc1 ZINC000008592116 524425028 /nfs/dbraw/zinc/42/50/28/524425028.db2.gz AZJWBBVFOIEKEN-UHFFFAOYSA-N 0 1 498.631 3.922 50 10 JHCAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000020368328 524880072 /nfs/dbraw/zinc/88/00/72/524880072.db2.gz PGZRGLWDEQSMPZ-UHFFFAOYSA-N 0 1 462.549 3.614 50 10 JHCAMN CCOc1ccc(N2C(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)C(=O)NC2=S)cc1 ZINC000006387849 554532839 /nfs/dbraw/zinc/53/28/39/554532839.db2.gz IVDUBLMHCXIYCS-WJDWOHSUSA-N 0 1 474.380 3.745 50 10 JHCAMN CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)N3CCCC3)ccc21 ZINC000009135613 554932441 /nfs/dbraw/zinc/93/24/41/554932441.db2.gz FLTVJWIXGLIDHF-QFIPXVFZSA-N 0 1 474.527 3.980 50 10 JHCAMN CC(=O)Oc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4)C3=O)c2C)cc1 ZINC000013616227 555536298 /nfs/dbraw/zinc/53/62/98/555536298.db2.gz KTCHYVIBOHSNBC-HYARGMPZSA-N 0 1 459.527 3.851 50 10 JHCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000013942729 555654160 /nfs/dbraw/zinc/65/41/60/555654160.db2.gz NGNYQRIUNFNEHY-INIZCTEOSA-N 0 1 452.507 3.806 50 10 JHCAMN COc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c(Br)cc1O ZINC000020227996 555718413 /nfs/dbraw/zinc/71/84/13/555718413.db2.gz TUWYEIXANPOUDR-POHAHGRESA-N 0 1 451.273 3.974 50 10 JHCAMN CSc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCCC1 ZINC000013007971 556199394 /nfs/dbraw/zinc/19/93/94/556199394.db2.gz FHBXIRBQYNHDDQ-JOCHJYFZSA-N 0 1 452.624 3.683 50 10 JHCAMN Cc1cccc(OCCOCCOc2ccccc2/C=C2\C(=O)NN(c3ccccc3)C2=O)c1 ZINC000027531685 556292020 /nfs/dbraw/zinc/29/20/20/556292020.db2.gz AYWCRDNMOVFGHV-LYBHJNIJSA-N 0 1 458.514 3.931 50 10 JHCAMN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=S)N(c3ccccc3F)C1=O)CCCC2 ZINC000105058362 569852615 /nfs/dbraw/zinc/85/26/15/569852615.db2.gz GMKKXIZPFSTXNE-QBFSEMIESA-N 0 1 473.551 3.686 50 10 JHCAMN COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000096234508 130001411 /nfs/dbraw/zinc/00/14/11/130001411.db2.gz OCXXTBYRBDTDBK-QGMBQPNBSA-N 0 1 492.384 3.670 50 10 JHCAMN CN1CCN([C@H](CNC(=O)c2ccccc2C(F)(F)F)c2ccc3c(c2)CCCN3C)CC1 ZINC000022734767 523921091 /nfs/dbraw/zinc/92/10/91/523921091.db2.gz ILXLDVRIEQBTEW-HSZRJFAPSA-N 0 1 460.544 3.806 50 10 JHCAMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc2c(cc1Br)OCO2 ZINC000000653730 553734229 /nfs/dbraw/zinc/73/42/29/553734229.db2.gz FHPLSFWKHMHLJX-LFYBBSHMSA-N 0 1 465.712 3.663 50 10 JHCAMN COc1ccc(N2CCN(CCCNC(=O)c3c(C)nn(-c4ccccc4)c3-n3cccc3)CC2)cc1 ZINC000008933610 554827733 /nfs/dbraw/zinc/82/77/33/554827733.db2.gz 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/nfs/dbraw/zinc/93/95/89/554939589.db2.gz AVWGWMMBMHZINN-UHFFFAOYSA-N 0 1 486.981 3.507 50 10 JHCAMN CCCCN1CCc2cc(/C=C3\C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)ccc21 ZINC000009425324 555189873 /nfs/dbraw/zinc/18/98/73/555189873.db2.gz VKOCVYOUDSHGAX-LTGZKZEYSA-N 0 1 477.561 3.571 50 10 JHCAMN CCCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCN(CC)CC2)SC1=S ZINC000013551328 555492095 /nfs/dbraw/zinc/49/20/95/555492095.db2.gz FGDBJDXETGOURP-KNTRCKAVSA-N 0 1 485.679 3.536 50 10 JHCAMN CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(OC(F)(F)F)cc3)N3CCCCC3)ccc21 ZINC000013008029 556199493 /nfs/dbraw/zinc/19/94/93/556199493.db2.gz UKNRAVHSHIAVRJ-QFIPXVFZSA-N 0 1 490.526 3.859 50 10 JHCAMN COc1ccc(N2C(=O)C(=Cc3cn(CC(=O)N4CCCC4)c4ccccc34)C(=O)NC2=S)cc1 ZINC000018193408 556301557 /nfs/dbraw/zinc/30/15/57/556301557.db2.gz OLEVGXPEWWDRJY-KGENOOAVSA-N 0 1 488.569 3.944 50 10 JHCAMN CN1C[C@H](c2ccccc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000102773353 569823563 /nfs/dbraw/zinc/82/35/63/569823563.db2.gz 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/nfs/dbraw/zinc/14/60/15/554146015.db2.gz FGDBJDXETGOURP-MNDPQUGUSA-N 0 1 485.679 3.536 50 10 JHCAMN CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c(C)c1 ZINC000008800271 554686948 /nfs/dbraw/zinc/68/69/48/554686948.db2.gz OZAGUENMHJPOHR-VWLOTQADSA-N 0 1 484.666 3.841 50 10 JHCAMN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1OC ZINC000008800172 554686988 /nfs/dbraw/zinc/68/69/88/554686988.db2.gz NITAASMHSLICBP-QHCPKHFHSA-N 0 1 473.639 3.592 50 10 JHCAMN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c(OC)c1 ZINC000008800236 554686991 /nfs/dbraw/zinc/68/69/91/554686991.db2.gz YXJFZAKYADFOJZ-QHCPKHFHSA-N 0 1 473.639 3.592 50 10 JHCAMN CN1CCCc2cc([C@H](CNC(=O)C(=O)NCCC3=CCCCC3)N3CCCCC3)ccc21 ZINC000009138273 554933544 /nfs/dbraw/zinc/93/35/44/554933544.db2.gz OTJTZYQMWYZCKA-VWLOTQADSA-N 0 1 452.643 3.719 50 10 JHCAMN CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)cc3F)N3CCCCC3)ccc21 ZINC000009138300 554933571 /nfs/dbraw/zinc/93/35/71/554933571.db2.gz IUZBUOKKEALKKV-QHCPKHFHSA-N 0 1 456.537 3.629 50 10 JHCAMN CCOc1cc(Br)c(/C=C2/C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1OC ZINC000019877652 555524645 /nfs/dbraw/zinc/52/46/45/555524645.db2.gz YCOAVJAVZGIORW-AUWJEWJLSA-N 0 1 479.327 3.827 50 10 JHCAMN Cc1cc(OCCn2cccc2C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1Cl ZINC000017045628 556210790 /nfs/dbraw/zinc/21/07/90/556210790.db2.gz OASJTEHBCRGNHB-CPNJWEJPSA-N 0 1 453.882 3.988 50 10 JHCAMN CCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1 ZINC000027530524 556290626 /nfs/dbraw/zinc/29/06/26/556290626.db2.gz CIADXBGIKGJGFF-RQZCQDPDSA-N 0 1 459.505 3.539 50 10 JHCAMN CN1C[C@H](c2ccccc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000013135633 556366505 /nfs/dbraw/zinc/36/65/05/556366505.db2.gz WNNPRGGVTYMKOL-WVQWTBLQSA-N 0 1 475.595 3.956 50 10 JHCAMN CCOC(=O)c1c(CN2CCCC2)n(C)c2cc(-c3cccnc3)c(O)c(Cn3ccnc3)c21 ZINC000085393603 569710083 /nfs/dbraw/zinc/71/00/83/569710083.db2.gz KXWVARGTNBLROA-UHFFFAOYSA-N 0 1 459.550 3.963 50 10 JHCAMN CN1C[C@H](c2ccco2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12c1ccccc1N(C)C2=O ZINC000035851572 569716353 /nfs/dbraw/zinc/71/63/53/569716353.db2.gz KMMWZRLEGSDVLQ-PBXQCXKZSA-N 0 1 489.622 3.980 50 10 JHCAMN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c32)cc1O ZINC000096115810 569734890 /nfs/dbraw/zinc/73/48/90/569734890.db2.gz UNZNEYCPXFEEGD-ZDUSSCGKSA-N 0 1 462.410 3.732 50 10 biogenic JHCAMN CN1C[C@H](c2ccccc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12c1ccccc1N(C)C2=O ZINC000102776984 569823520 /nfs/dbraw/zinc/82/35/20/569823520.db2.gz MPVNNLAKGHBISK-RFLWCCGPSA-N 0 1 489.622 3.980 50 10 JHCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c(Br)cc1O ZINC000012629335 195061566 /nfs/dbraw/zinc/06/15/66/195061566.db2.gz TYYSELYEKIZEQM-NTUHNPAUSA-N 0 1 461.337 3.611 50 10 JHCAMN Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009259929 524606188 /nfs/dbraw/zinc/60/61/88/524606188.db2.gz ASRCJJVMOOCOOQ-UHFFFAOYSA-N 0 1 462.487 3.903 50 10 JHCAMN COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(OC)cc3)c(O)c(C)c2C)cc1 ZINC000002503815 554230350 /nfs/dbraw/zinc/23/03/50/554230350.db2.gz KXMYRZWJFKYOMF-UHFFFAOYSA-N 0 1 477.560 3.660 50 10 JHCAMN Cc1ccc(S(=O)(=O)Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1[N+](=O)[O-] ZINC000006142788 554508812 /nfs/dbraw/zinc/50/88/12/554508812.db2.gz OJWYCZPXQUGHDW-UHFFFAOYSA-N 0 1 475.482 3.767 50 10 JHCAMN Cc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C(=O)NC2=S)cc1 ZINC000006431591 554535932 /nfs/dbraw/zinc/53/59/32/554535932.db2.gz LAOPXSSQMMIBIX-XDHOZWIPSA-N 0 1 460.471 3.922 50 10 JHCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(C[S@@](=O)c4ccc(C)cc4)o3)CC2)cc1 ZINC000009115704 554902611 /nfs/dbraw/zinc/90/26/11/554902611.db2.gz YHLUALYMVRWJLL-DHUJRADRSA-N 0 1 495.645 3.847 50 10 JHCAMN COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1Cl ZINC000009135638 554932445 /nfs/dbraw/zinc/93/24/45/554932445.db2.gz YXIJTXWLYPXVBC-QFIPXVFZSA-N 0 1 471.001 3.623 50 10 JHCAMN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1F ZINC000009138325 554933566 /nfs/dbraw/zinc/93/35/66/554933566.db2.gz ZSSIDVQBEXWMOW-DEOSSOPVSA-N 0 1 452.574 3.798 50 10 JHCAMN CN(C)CCCNc1cc(N2CCN(c3ccccc3)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000009410816 555177868 /nfs/dbraw/zinc/17/78/68/555177868.db2.gz AHEANGQHEAWRQC-UHFFFAOYSA-N 0 1 483.616 3.734 50 10 JHCAMN O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=CNc1ccc(N2CCOCC2)cc1 ZINC000009554202 555350632 /nfs/dbraw/zinc/35/06/32/555350632.db2.gz YXFKDQMHGKFBLV-NTCAYCPXSA-N 0 1 477.373 3.574 50 10 JHCAMN COc1cc(/C=C/C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc(OC)c1OC ZINC000020114375 555652110 /nfs/dbraw/zinc/65/21/10/555652110.db2.gz GQXBMBZXFWQAOI-RMKNXTFCSA-N 0 1 476.577 3.973 50 10 JHCAMN COc1cc([C@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3O)CCC5)=NN2)cc(OC)c1OC ZINC000012391815 555975071 /nfs/dbraw/zinc/97/50/71/555975071.db2.gz GYRCGZLJXKBDSV-MRXNPFEDSA-N 0 1 450.491 3.760 50 10 JHCAMN CCOc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc(OCC)c1OCC ZINC000023080555 556006746 /nfs/dbraw/zinc/00/67/46/556006746.db2.gz ZXPKHHUJCCOTKN-XMMPIXPASA-N 0 1 498.668 3.667 50 10 JHCAMN COc1ccccc1OCCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000027522846 556287020 /nfs/dbraw/zinc/28/70/20/556287020.db2.gz AJZNILOQYXJKED-UHFFFAOYSA-N 0 1 491.294 3.514 50 10 JHCAMN CN1C[C@H](c2ccccc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12c1ccccc1N(C)C2=O ZINC000034690312 563114723 /nfs/dbraw/zinc/11/47/23/563114723.db2.gz MPVNNLAKGHBISK-BQQUOAEZSA-N 0 1 489.622 3.980 50 10 JHCAMN COc1ccc(N2CCN(C(=O)CSc3nc(C=Cc4ccc(F)cc4)n[nH]3)CC2)cc1 ZINC000098002994 569749465 /nfs/dbraw/zinc/74/94/65/569749465.db2.gz PPMZPSQGNKELIK-WCIBSUBMSA-N 0 1 453.543 3.564 50 10 JHCAMN O=C1NC(=S)N(c2cc(Cl)cc(Cl)c2)C(=O)C1=CNc1ccc(N2CCOCC2)cc1 ZINC000104797061 569846417 /nfs/dbraw/zinc/84/64/17/569846417.db2.gz IQVRBCNSCGWSPD-LDADJPATSA-N 0 1 477.373 3.574 50 10 JHCAMN CC(C)Oc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCN(C)CC2)cc1 ZINC000022734736 519778820 /nfs/dbraw/zinc/77/88/20/519778820.db2.gz VRYQZAQQGKCPDL-SANMLTNESA-N 0 1 450.627 3.575 50 10 JHCAMN CCOC(=O)[C@H]1CCC[N@@H+](C2CCN(c3cccc([N-]S(=O)(=O)c4ccc(F)cc4)c3)CC2)C1 ZINC000014984396 521297629 /nfs/dbraw/zinc/29/76/29/521297629.db2.gz KMUSZBRHQINVQP-IBGZPJMESA-N 0 1 489.613 3.870 50 10 JHCAMN CCOC(=O)[C@H]1CCC[N@H+](C2CCN(c3cccc([N-]S(=O)(=O)c4ccc(F)cc4)c3)CC2)C1 ZINC000014984396 521297641 /nfs/dbraw/zinc/29/76/41/521297641.db2.gz KMUSZBRHQINVQP-IBGZPJMESA-N 0 1 489.613 3.870 50 10 JHCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCOCCOc1ccccc1 ZINC000009236235 521962484 /nfs/dbraw/zinc/96/24/84/521962484.db2.gz IHPFCJFZGQJUBT-PTGBLXJZSA-N 0 1 474.513 3.631 50 10 JHCAMN COc1ccccc1N1C(=O)C(=Cc2[nH]c3ccccc3c2CCNC(C)=O)C(=O)NC1=S ZINC000002102847 554043554 /nfs/dbraw/zinc/04/35/54/554043554.db2.gz LEQRXCGNCFCYJS-LGMDPLHJSA-N 0 1 462.531 3.527 50 10 biogenic JHCAMN COc1ccc(N2C(=O)C(=Cc3[nH]c4ccccc4c3CCNC(C)=O)C(=O)NC2=S)cc1 ZINC000002157352 554073219 /nfs/dbraw/zinc/07/32/19/554073219.db2.gz NEVSRPHCKIOTQF-UYRXBGFRSA-N 0 1 462.531 3.527 50 10 biogenic JHCAMN COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCC1 ZINC000009135743 554932485 /nfs/dbraw/zinc/93/24/85/554932485.db2.gz FEXCKWFFMNOUHA-JOCHJYFZSA-N 0 1 471.001 3.623 50 10 JHCAMN COC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC ZINC000013913927 555646044 /nfs/dbraw/zinc/64/60/44/555646044.db2.gz XVKKGWVUFLYEGD-RIYZIHGNSA-N 0 1 460.895 3.572 50 10 JHCAMN COc1ccc(N2CCN(C(=S)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2)cc1 ZINC000020153767 555673079 /nfs/dbraw/zinc/67/30/79/555673079.db2.gz KPYOFOILAGENIG-UHFFFAOYSA-N 0 1 490.677 3.823 50 10 JHCAMN COC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000012363191 555958689 /nfs/dbraw/zinc/95/86/89/555958689.db2.gz BSPMONKYOWYFAP-NTEUORMPSA-N 0 1 488.352 3.952 50 10 JHCAMN COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1Cl ZINC000013008030 556199537 /nfs/dbraw/zinc/19/95/37/556199537.db2.gz PKMDNVCAXDBHJP-JOCHJYFZSA-N 0 1 471.001 3.623 50 10 JHCAMN COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000017058888 556214752 /nfs/dbraw/zinc/21/47/52/556214752.db2.gz QWOLTQTVADBTRU-KGENOOAVSA-N 0 1 476.485 3.716 50 10 JHCAMN COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NN(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000027548702 556295444 /nfs/dbraw/zinc/29/54/44/556295444.db2.gz WMFHBXBFXNKUPC-LDADJPATSA-N 0 1 467.275 3.957 50 10 JHCAMN CN1C[C@@H](c2ccccc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12c1ccccc1N(C)C2=O ZINC000034690313 563114695 /nfs/dbraw/zinc/11/46/95/563114695.db2.gz MPVNNLAKGHBISK-XZZVZQAVSA-N 0 1 489.622 3.980 50 10 JHCAMN COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2c(O)c(=O)c3c(O)cc(-c4ccccc4)oc-3c21 ZINC000096115855 569734858 /nfs/dbraw/zinc/73/48/58/569734858.db2.gz CLAFEYSEICVBNZ-INIZCTEOSA-N 0 1 488.448 3.864 50 10 biogenic JHCAMN COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096115855 569734859 /nfs/dbraw/zinc/73/48/59/569734859.db2.gz CLAFEYSEICVBNZ-INIZCTEOSA-N 0 1 488.448 3.864 50 10 biogenic JHCAMN CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1O ZINC000109046214 569860400 /nfs/dbraw/zinc/86/04/00/569860400.db2.gz JMEKHDMPTNZWNG-NTEUORMPSA-N 0 1 491.718 3.998 50 10 JHCAMN COc1cccc(-c2cc3ccc([O-])c(C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c3oc2=O)c1 ZINC000020760873 195217793 /nfs/dbraw/zinc/21/77/93/195217793.db2.gz YHKCDUGPWBMDFQ-XLIONFOSSA-N 0 1 470.525 3.955 50 10 biogenic JHCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc1OC ZINC000001203419 523416031 /nfs/dbraw/zinc/41/60/31/523416031.db2.gz OFVDNHIFQOPSDX-NTEUORMPSA-N 0 1 461.337 3.606 50 10 JHCAMN CN1CCN([C@H](CNC(=O)c2ccc(Br)cc2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022734803 523920581 /nfs/dbraw/zinc/92/05/81/523920581.db2.gz HGYJUVLLLKWDFI-HSZRJFAPSA-N 0 1 471.443 3.550 50 10 JHCAMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000001170684 526088877 /nfs/dbraw/zinc/08/88/77/526088877.db2.gz JLWSSUKYVCSRAD-ULJHMMPZSA-N 0 1 486.597 3.762 50 10 JHCAMN COc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000002503801 554229946 /nfs/dbraw/zinc/22/99/46/554229946.db2.gz XBVCBUOBVQFOHP-UHFFFAOYSA-N 0 1 467.952 3.996 50 10 JHCAMN CCOc1cc2c(cc1C=C1C(=O)NC(=S)N(c3ccc(OC)cc3OC)C1=O)OCO2 ZINC000002833391 554368898 /nfs/dbraw/zinc/36/88/98/554368898.db2.gz WAXQWODFONRZAP-VGOFMYFVSA-N 0 1 456.476 3.503 50 10 JHCAMN COc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)cc2OC)cc1 ZINC000008769081 554669762 /nfs/dbraw/zinc/66/97/62/554669762.db2.gz AXLIZOVJWVXRME-KGENOOAVSA-N 0 1 492.484 3.621 50 10 JHCAMN COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C(O)c2cccnc2)[C@]12C(=O)Nc1ccccc12 ZINC000008918575 554815323 /nfs/dbraw/zinc/81/53/23/554815323.db2.gz OSDYQSLUUNTVAC-KALPRAJFSA-N 0 1 465.509 3.652 50 10 biogenic JHCAMN CCCCN1C(=O)NC(=O)C(=Cc2cc(CN3C(=O)c4ccccc4C3=O)c(OC)cc2OC)C1=O ZINC000009027336 554867234 /nfs/dbraw/zinc/86/72/34/554867234.db2.gz WVMJBRGGNGCZMF-XDHOZWIPSA-N 0 1 491.500 3.602 50 10 JHCAMN CCCCN1C(=O)NC(=O)C(=Cc2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C1=O ZINC000009043248 554869508 /nfs/dbraw/zinc/86/95/08/554869508.db2.gz CRTJTDGKZHOATP-UYRXBGFRSA-N 0 1 461.474 3.594 50 10 JHCAMN Cc1cc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1Cl ZINC000009076169 554887608 /nfs/dbraw/zinc/88/76/08/554887608.db2.gz OASJTEHBCRGNHB-UYRXBGFRSA-N 0 1 453.882 3.784 50 10 JHCAMN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1 ZINC000012563911 556059192 /nfs/dbraw/zinc/05/91/92/556059192.db2.gz HRDWJBWZSCQGGL-NRFANRHFSA-N 0 1 451.596 3.838 50 10 JHCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(OC(F)(F)F)cc3)N3CCCCC3)ccc21 ZINC000013008026 556199541 /nfs/dbraw/zinc/19/95/41/556199541.db2.gz UKNRAVHSHIAVRJ-JOCHJYFZSA-N 0 1 490.526 3.859 50 10 JHCAMN COc1ccc(N2CCN(C(=O)CN(Cc3ccc4c(c3)OCO4)C3CCCC3)CC2)cc1 ZINC000027574400 556299583 /nfs/dbraw/zinc/29/95/83/556299583.db2.gz RYVLTNQVFYTDJZ-UHFFFAOYSA-N 0 1 451.567 3.517 50 10 JHCAMN COc1ccc(O)c(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c1 ZINC000064083952 569616220 /nfs/dbraw/zinc/61/62/20/569616220.db2.gz UULCMPCVFRCJHM-UHFFFAOYSA-N 0 1 463.559 3.581 50 10 JHCAMN CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c(Br)cc1OC ZINC000012868250 195162402 /nfs/dbraw/zinc/16/24/02/195162402.db2.gz JJTGXNHALGIFGJ-NTEUORMPSA-N 0 1 451.317 3.651 50 10 JHCAMN CN1CCN([C@@H](CNC(=O)c2ccccc2Br)c2ccc3c(c2)CCCN3C)CC1 ZINC000022734825 523918532 /nfs/dbraw/zinc/91/85/32/523918532.db2.gz OJENZIPGHYTLCS-QHCPKHFHSA-N 0 1 471.443 3.550 50 10 JHCAMN COc1ccc(CCN2C(=O)NC(=O)C(=CNNc3cccc4ccccc43)C2=O)cc1OC ZINC000002375675 554173389 /nfs/dbraw/zinc/17/33/89/554173389.db2.gz OWXUMRYVZHMCRW-XDJHFCHBSA-N 0 1 460.490 3.819 50 10 JHCAMN CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCCC3=CCCCC3)N3CCCCC3)ccc21 ZINC000009138270 554933451 /nfs/dbraw/zinc/93/34/51/554933451.db2.gz OTJTZYQMWYZCKA-RUZDIDTESA-N 0 1 452.643 3.719 50 10 JHCAMN COCCn1c(C)cc(/C=C2\C(=O)NC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c1C ZINC000013535376 555488263 /nfs/dbraw/zinc/48/82/63/555488263.db2.gz WEMREPMWYHASFW-REZTVBANSA-N 0 1 452.363 3.889 50 10 JHCAMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000017194713 556237750 /nfs/dbraw/zinc/23/77/50/556237750.db2.gz KYRSSCQNLSNYGF-JWGURIENSA-N 0 1 489.484 3.913 50 10 JHCAMN CCCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(CC)CC2)SC1=S ZINC000033894364 569637016 /nfs/dbraw/zinc/63/70/16/569637016.db2.gz MTEJXWKJUCFYOK-HTXNQAPBSA-N 0 1 485.679 3.618 50 10 JHCAMN CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3C(=O)C(=CC=Cc4ccccc4)SC3=S)C2=O)cc1 ZINC000100872116 569773058 /nfs/dbraw/zinc/77/30/58/569773058.db2.gz OFTPMALALOFSGC-ONKYZEBYSA-N 0 1 492.578 3.953 50 10 JHCAMN CCOC(=O)c1ccc(N2C(=O)CC(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)C2=O)cc1 ZINC000100872116 569773059 /nfs/dbraw/zinc/77/30/59/569773059.db2.gz OFTPMALALOFSGC-ONKYZEBYSA-N 0 1 492.578 3.953 50 10 JHCAMN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(=O)c4cccs4)cc3)C2=O)cc1 ZINC000012285058 521489482 /nfs/dbraw/zinc/48/94/82/521489482.db2.gz QWDVWMXPMDTBOG-RGEXLXHISA-N 0 1 462.483 3.605 50 10 JHCAMN COc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000002915960 522017861 /nfs/dbraw/zinc/01/78/61/522017861.db2.gz ZZFNVWWZIQMECZ-AWNIVKPZSA-N 0 1 481.755 3.951 50 10 JHCAMN COc1ccc(N2CCN(C(=O)CSc3nc(C=Cc4ccc(F)cc4)n[nH]3)CC2)cc1 ZINC000014807826 524412231 /nfs/dbraw/zinc/41/22/31/524412231.db2.gz PPMZPSQGNKELIK-NYYWCZLTSA-N 0 1 453.543 3.564 50 10 JHCAMN C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000012247697 524938940 /nfs/dbraw/zinc/93/89/40/524938940.db2.gz BXIUNBDRKXJLGV-FNNXTJRKSA-N 0 1 472.637 3.726 50 10 JHCAMN CCOc1cccc(N2C(=O)/C(=C/c3cc(Br)c(O)c(OCC)c3)C(=O)NC2=S)c1 ZINC000000852817 553798836 /nfs/dbraw/zinc/79/88/36/553798836.db2.gz DYDHGUXFLJNKKR-OVCLIPMQSA-N 0 1 491.363 3.783 50 10 JHCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1CCOc1ccc(Br)cc1 ZINC000002232576 554106131 /nfs/dbraw/zinc/10/61/31/554106131.db2.gz YIRYGXFVXCRCRU-UYRXBGFRSA-N 0 1 484.306 3.585 50 10 JHCAMN CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C3CCCCC3)C2=O)CC1 ZINC000008858075 554754824 /nfs/dbraw/zinc/75/48/24/554754824.db2.gz GSYHEAUQNYXBOE-HKWRFOASSA-N 0 1 497.690 3.679 50 10 JHCAMN CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(OC(F)(F)F)cc3)N3CCCC3)ccc21 ZINC000009135615 554932488 /nfs/dbraw/zinc/93/24/88/554932488.db2.gz JRXPHVFQTXVXFA-JOCHJYFZSA-N 0 1 490.526 3.859 50 10 JHCAMN COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(C)ccn4)c3C)C(=O)NC2=S)c(OC)c1 ZINC000009260417 555034701 /nfs/dbraw/zinc/03/47/01/555034701.db2.gz SAUXZVNRDFGTAY-XDHOZWIPSA-N 0 1 476.558 3.646 50 10 JHCAMN COc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C(=O)NC1=S ZINC000009264453 555039596 /nfs/dbraw/zinc/03/95/96/555039596.db2.gz QZYSGQYGLSYMTF-WOJGMQOQSA-N 0 1 475.526 3.663 50 10 JHCAMN CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)ccc1O ZINC000009311381 555087772 /nfs/dbraw/zinc/08/77/72/555087772.db2.gz SDJYCWXAAHGIOH-ZROIWOOFSA-N 0 1 461.337 3.693 50 10 JHCAMN CN(C)c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000009311690 555088318 /nfs/dbraw/zinc/08/83/18/555088318.db2.gz BATZUIWWIOCEKR-ZROIWOOFSA-N 0 1 464.772 4.000 50 10 JHCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(Br)cc1O ZINC000009323239 555096223 /nfs/dbraw/zinc/09/62/23/555096223.db2.gz PZCAPBFFWZGWJU-NTUHNPAUSA-N 0 1 461.337 3.611 50 10 JHCAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NCc3cc(Br)ccc3O)cc2)n1 ZINC000009546573 555342332 /nfs/dbraw/zinc/34/23/32/555342332.db2.gz NNZNDWIDFSYHNG-UHFFFAOYSA-N 0 1 463.357 3.974 50 10 JHCAMN COc1ccc(N2CCN(C(=O)CN3CCC(c4nc5ccccc5s4)CC3)CC2)cc1 ZINC000009672580 555395127 /nfs/dbraw/zinc/39/51/27/555395127.db2.gz FYAWHRCIWOZJBI-UHFFFAOYSA-N 0 1 450.608 3.833 50 10 JHCAMN COc1ccc(OCCOc2ccc(OC)cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000009731154 555467894 /nfs/dbraw/zinc/46/78/94/555467894.db2.gz XSYFQPYAAIPMHX-HAVVHWLPSA-N 0 1 460.486 3.623 50 10 JHCAMN COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013775052 555615755 /nfs/dbraw/zinc/61/57/55/555615755.db2.gz FXVBUVDOBANNOY-IWIPYMOSSA-N 0 1 499.523 3.895 50 10 JHCAMN COc1ccccc1-c1coc2c(ccc([O-])c2C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1=O ZINC000011865358 555839871 /nfs/dbraw/zinc/83/98/71/555839871.db2.gz PXOCXEJSQLPICL-MSOLQXFVSA-N 0 1 470.525 3.955 50 10 biogenic JHCAMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)ccc1O ZINC000022135436 555880754 /nfs/dbraw/zinc/88/07/54/555880754.db2.gz SDJYCWXAAHGIOH-NTEUORMPSA-N 0 1 461.337 3.693 50 10 JHCAMN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1Cl ZINC000013008127 556199878 /nfs/dbraw/zinc/19/98/78/556199878.db2.gz NDDMUVHWECNQTP-HSZRJFAPSA-N 0 1 455.002 3.923 50 10 JHCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)N3CCCCC3)ccc21 ZINC000013008139 556199927 /nfs/dbraw/zinc/19/99/27/556199927.db2.gz YRAXFAHZXPDPGN-JOCHJYFZSA-N 0 1 474.527 3.980 50 10 JHCAMN COc1cc(/C=C2/C(=O)N(c3ccc(I)cc3)N=C2C)cc([N+](=O)[O-])c1O ZINC000100884750 569774147 /nfs/dbraw/zinc/77/41/47/569774147.db2.gz FXJPQLPPDLOSQC-VGOFMYFVSA-N 0 1 479.230 3.720 50 10 JHCAMN COc1ccc(N2CCN(CCCNC(=O)c3nccnc3-c3nc4ccccc4s3)CC2)cc1 ZINC000036413028 569775599 /nfs/dbraw/zinc/77/55/99/569775599.db2.gz KZBAANDABFKNLK-UHFFFAOYSA-N 0 1 488.617 3.704 50 10 JHCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000001079070 194019700 /nfs/dbraw/zinc/01/97/00/194019700.db2.gz KNVKHNQTGHYXEL-UHFFFAOYSA-N 0 1 490.266 3.925 50 10 JHCAMN CCOc1ccc(N2C(=O)C(=Cc3ccc(N4CCOCC4)cc3C)C(=O)NC2=S)cc1 ZINC000001133161 194040577 /nfs/dbraw/zinc/04/05/77/194040577.db2.gz ZHPKQLRGSHEFQT-RCCKNPSSSA-N 0 1 451.548 3.902 50 10 JHCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)ccc1C ZINC000002977462 194191614 /nfs/dbraw/zinc/19/16/14/194191614.db2.gz YJOLZOABXYPTKF-UHFFFAOYSA-N 0 1 458.898 3.563 50 10 JHCAMN CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/C(=O)NC(=O)N(CC)C3=O)c1C)CCCC2 ZINC000012729758 195098384 /nfs/dbraw/zinc/09/83/84/195098384.db2.gz OJJIAZHICCLGSO-ATVHPVEESA-N 0 1 469.563 3.693 50 10 JHCAMN CCOc1ccc(N2C(=O)C(=Cc3ccc(N4CCOCC4)cc3OC)C(=O)NC2=S)cc1 ZINC000001155154 521035386 /nfs/dbraw/zinc/03/53/86/521035386.db2.gz GCUVXBUQPQTZIX-XSFVSMFZSA-N 0 1 467.547 3.602 50 10 JHCAMN Cc1ccccc1C[NH+]1CCN(Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000022804798 525143384 /nfs/dbraw/zinc/14/33/84/525143384.db2.gz VMDHVPQYSZDUBR-UHFFFAOYSA-N 0 1 459.590 3.644 50 10 JHCAMN CCOc1cccc(N2C(=O)C(=Cc3cc(OC)c(OC)cc3[N+](=O)[O-])C(=O)NC2=S)c1 ZINC000002260229 554121556 /nfs/dbraw/zinc/12/15/56/554121556.db2.gz LODUDLILDXDUND-OVCLIPMQSA-N 0 1 457.464 3.682 50 10 JHCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)c(Br)cc1O ZINC000008915932 554809946 /nfs/dbraw/zinc/80/99/46/554809946.db2.gz TYACGPSKEOMQKM-IZZDOVSWSA-N 0 1 481.755 3.956 50 10 JHCAMN CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(OC(F)(F)F)cc3)N3CCCC3)ccc21 ZINC000009135617 554932468 /nfs/dbraw/zinc/93/24/68/554932468.db2.gz JRXPHVFQTXVXFA-QFIPXVFZSA-N 0 1 490.526 3.859 50 10 JHCAMN COc1ccc(OC)c(N2C(=O)/C(=C/c3ccc(N4CCCCCC4)cc3)C(=O)NC2=S)c1 ZINC000009411362 555178457 /nfs/dbraw/zinc/17/84/57/555178457.db2.gz OGGPICJAVSZDOZ-HMMYKYKNSA-N 0 1 465.575 3.916 50 10 JHCAMN O=C1NC(=O)C(=Cc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)C(=O)N1 ZINC000013551202 555491845 /nfs/dbraw/zinc/49/18/45/555491845.db2.gz QCFMHOZVXQURPE-UHFFFAOYSA-N 0 1 455.732 3.809 50 10 JHCAMN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000022023154 555863041 /nfs/dbraw/zinc/86/30/41/555863041.db2.gz XHBONHHVVQKVQR-JCMHNJIXSA-N 0 1 472.497 3.912 50 10 JHCAMN COc1cc(OC)c([C@@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3O)CCC5)=NN2)cc1OC ZINC000012321356 555951801 /nfs/dbraw/zinc/95/18/01/555951801.db2.gz LHXIGMMTFURWAD-INIZCTEOSA-N 0 1 450.491 3.760 50 10 JHCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@@H](c1cccc3nccnc31)CC(=O)O2 ZINC000096114299 569733403 /nfs/dbraw/zinc/73/34/03/569733403.db2.gz HWRADNJSYYEIHC-CQSZACIVSA-N 0 1 468.421 3.961 50 10 biogenic JHCAMN COc1cc(S(=O)(=O)N2CCCCC2)ccc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100296120 569756914 /nfs/dbraw/zinc/75/69/14/569756914.db2.gz CNHURGLJEPASDF-CAPFRKAQSA-N 0 1 454.552 3.588 50 10 JHCAMN CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(Cl)c2)c1O ZINC000103807451 569838056 /nfs/dbraw/zinc/83/80/56/569838056.db2.gz TVQQODJUJOYLTB-NTEUORMPSA-N 0 1 491.718 3.998 50 10 JHCAMN CN1C[C@H](c2ccccc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000169690435 569871353 /nfs/dbraw/zinc/87/13/53/569871353.db2.gz WNNPRGGVTYMKOL-BTZRARBUSA-N 0 1 475.595 3.956 50 10 JHCAMN CCN(CC)c1ccc(CN2CCc3c(C(=O)OC)c(OC4CCCC4)cc(=O)n3CC2)cc1 ZINC000014986509 520894632 /nfs/dbraw/zinc/89/46/32/520894632.db2.gz RQTCSUZQBVVQTD-UHFFFAOYSA-N 0 1 467.610 3.861 50 10 JHCAMN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC ZINC000001196520 521946484 /nfs/dbraw/zinc/94/64/84/521946484.db2.gz SVEATWNHZWRQMG-QPEQYQDCSA-N 0 1 481.755 3.951 50 10 JHCAMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(N2CCCCC2)o1 ZINC000006997584 554563217 /nfs/dbraw/zinc/56/32/17/554563217.db2.gz DXWDBHPDAXXHDW-VBKFSLOCSA-N 0 1 460.353 3.864 50 10 JHCAMN COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1OC ZINC000008800171 554686930 /nfs/dbraw/zinc/68/69/30/554686930.db2.gz NITAASMHSLICBP-HSZRJFAPSA-N 0 1 473.639 3.592 50 10 JHCAMN CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)N3CCCC3)ccc21 ZINC000008964118 554838247 /nfs/dbraw/zinc/83/82/47/554838247.db2.gz QBUPXMACTMKUGW-NRFANRHFSA-N 0 1 460.500 3.590 50 10 JHCAMN COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1Cl ZINC000009135636 554932512 /nfs/dbraw/zinc/93/25/12/554932512.db2.gz YXIJTXWLYPXVBC-JOCHJYFZSA-N 0 1 471.001 3.623 50 10 JHCAMN CCOc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009138146 554933402 /nfs/dbraw/zinc/93/34/02/554933402.db2.gz JWGWUNRCIGCSQR-VWLOTQADSA-N 0 1 464.610 3.750 50 10 JHCAMN CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)N3CCCCC3)ccc21 ZINC000009138323 554933549 /nfs/dbraw/zinc/93/35/49/554933549.db2.gz CTXNHPGGWPRBGN-QHCPKHFHSA-N 0 1 456.537 3.629 50 10 JHCAMN CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009165164 554950738 /nfs/dbraw/zinc/95/07/38/554950738.db2.gz YLKHGYULEGUXBD-XMMPIXPASA-N 0 1 464.610 3.750 50 10 JHCAMN CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3ccccc3Cl)N3CCCCC3)ccc21 ZINC000009165148 554950818 /nfs/dbraw/zinc/95/08/18/554950818.db2.gz CMMOGLXVFOCDPQ-DEOSSOPVSA-N 0 1 469.029 3.682 50 10 JHCAMN COc1ccc(-c2coc3c(ccc([O-])c3C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2=O)cc1 ZINC000011865361 555839925 /nfs/dbraw/zinc/83/99/25/555839925.db2.gz WKQHKMRCOFAVLC-MJGOQNOKSA-N 0 1 470.525 3.955 50 10 biogenic JHCAMN COC(=O)c1ccccc1-n1c(C)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c1C ZINC000015013004 555854692 /nfs/dbraw/zinc/85/46/92/555854692.db2.gz WTQFUFXXTOJPGO-MOSHPQCFSA-N 0 1 477.517 3.851 50 10 JHCAMN Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCCC1 ZINC000013008083 556199869 /nfs/dbraw/zinc/19/98/69/556199869.db2.gz BMSUKBINUBSVJM-HSZRJFAPSA-N 0 1 455.002 3.923 50 10 JHCAMN O=C(Nc1ccccc1)[C@H]1CCC[N@H+](Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)C1 ZINC000028812290 556342076 /nfs/dbraw/zinc/34/20/76/556342076.db2.gz HOMQMCGLNVZNNU-NRFANRHFSA-N 0 1 473.573 3.869 50 10 JHCAMN Cc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000035855633 569716960 /nfs/dbraw/zinc/71/69/60/569716960.db2.gz DZPGGQKWPDGVDA-MUEKUWCCSA-N 0 1 493.610 3.881 50 10 JHCAMN O=C1C[C@H](N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)C(=O)N1c1ccc(F)cc1 ZINC000100972136 569778116 /nfs/dbraw/zinc/77/81/16/569778116.db2.gz SSNBKXTVRXTIGT-NBPJVQFTSA-N 0 1 451.504 3.840 50 10 JHCAMN O=C1CC(N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)C(=O)N1c1ccc(F)cc1 ZINC000100972136 569778118 /nfs/dbraw/zinc/77/81/18/569778118.db2.gz SSNBKXTVRXTIGT-NBPJVQFTSA-N 0 1 451.504 3.840 50 10 JHCAMN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=S)N(c3ccc(F)cc3)C1=O)CCCC2 ZINC000002126369 194157168 /nfs/dbraw/zinc/15/71/68/194157168.db2.gz RQSWPHQVVDXLRY-RVDMUPIBSA-N 0 1 473.551 3.686 50 10 JHCAMN O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)/C1=C/c1ccc(Cl)cc1 ZINC000003104256 194226183 /nfs/dbraw/zinc/22/61/83/194226183.db2.gz WSIKCTXNWSPIST-NTUHNPAUSA-N 0 1 473.238 3.981 50 10 JHCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC ZINC000016675969 521961927 /nfs/dbraw/zinc/96/19/27/521961927.db2.gz SVEATWNHZWRQMG-NTUHNPAUSA-N 0 1 481.755 3.951 50 10 JHCAMN CCN(CC)c1ccc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)c(OC)c1 ZINC000000725993 553774032 /nfs/dbraw/zinc/77/40/32/553774032.db2.gz IAKUGJMOPAAMKV-PDGQHHTCSA-N 0 1 491.329 3.607 50 10 JHCAMN Cc1cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c2ccccc2n1 ZINC000009135673 554932402 /nfs/dbraw/zinc/93/24/02/554932402.db2.gz YXKRPVAPRZATSY-AREMUKBSSA-N 0 1 471.605 3.817 50 10 JHCAMN COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009138130 554933426 /nfs/dbraw/zinc/93/34/26/554933426.db2.gz SYIVJZVRVWCGNM-XMMPIXPASA-N 0 1 464.610 3.668 50 10 JHCAMN Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCCCC1 ZINC000013008086 556199896 /nfs/dbraw/zinc/19/98/96/556199896.db2.gz BMSUKBINUBSVJM-QHCPKHFHSA-N 0 1 455.002 3.923 50 10 JHCAMN CCOC(=O)c1cccc(N2C(=O)/C(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)SC2=S)c1 ZINC000036352109 569771168 /nfs/dbraw/zinc/77/11/68/569771168.db2.gz APNLFVACADZTAX-SXGWCWSVSA-N 0 1 460.489 3.892 50 10 JHCAMN