smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000001009486 194002655 /nfs/dbraw/zinc/00/26/55/194002655.db2.gz QTKRDRHLJOQNED-CVGPFBNFSA-N 0 0 493.585 2.579 50 10 JFCARN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)cc1 ZINC000001079836 194019855 /nfs/dbraw/zinc/01/98/55/194019855.db2.gz WLRBGLWZFMGERU-GOSISDBHSA-N 0 0 461.559 2.584 50 10 JFCARN COc1ccc(N2CCN(C(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)CC2)cc1 ZINC000001140509 194044500 /nfs/dbraw/zinc/04/45/00/194044500.db2.gz CDLNNHFGJJAHSX-UHFFFAOYSA-N 0 0 482.400 2.573 50 10 JFCARN O=C(CN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21)Nc1cccc(Cl)c1 ZINC000001151984 194051080 /nfs/dbraw/zinc/05/10/80/194051080.db2.gz AFCYTWITGLHJPI-VXPUYCOJSA-N 0 0 482.949 2.998 50 10 JFCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCOCC2)SC(=S)N1Cc1ccccc1 ZINC000001254582 194080421 /nfs/dbraw/zinc/08/04/21/194080421.db2.gz NODOEXYPHIJORH-JXAWBTAJSA-N 0 0 464.572 2.933 50 10 JFCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N1CCN(c2ncccn2)CC1 ZINC000009155630 194572978 /nfs/dbraw/zinc/57/29/78/194572978.db2.gz ZPUZYUXAQDECNH-UHFFFAOYSA-N 0 0 466.567 2.572 50 10 JFCARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(OC(F)F)c(OC)c3)CC2)cc1 ZINC000012640601 195070208 /nfs/dbraw/zinc/07/02/08/195070208.db2.gz FRWHDKRBOMSRDK-UHFFFAOYSA-N 0 0 450.438 2.811 50 10 JFCARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCN1CCN(C(=S)Nc2ccccc2)CC1 ZINC000020841777 195230002 /nfs/dbraw/zinc/23/00/02/195230002.db2.gz LZDJXORTPHQMRH-XLNRJJMWSA-N 0 0 493.593 2.805 50 10 JFCARN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1C ZINC000021887143 195324953 /nfs/dbraw/zinc/32/49/53/195324953.db2.gz URPMXOHMIWSYFY-DEOSSOPVSA-N 0 0 450.583 2.814 50 10 JFCARN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)c(C)c1 ZINC000021887150 195324989 /nfs/dbraw/zinc/32/49/89/195324989.db2.gz CFGFWYMBVFDWMJ-DEOSSOPVSA-N 0 0 450.583 2.814 50 10 JFCARN CCc1cc(=O)n(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)c(-c2ccc(F)cc2)n1 ZINC000057508780 195349537 /nfs/dbraw/zinc/34/95/37/195349537.db2.gz IYDNSMSDZJOAKH-UHFFFAOYSA-N 0 0 450.514 2.969 50 10 JFCARN CCCCCN1C(=O)/C(=C\c2c(NCCOCCO)nc3ccc(C)cn3c2=O)SC1=S ZINC000039729117 520177684 /nfs/dbraw/zinc/17/76/84/520177684.db2.gz UEFPMYFSMGKIDC-GHRIWEEISA-N 0 0 476.624 2.815 50 10 JFCARN CCOC(=O)N1CCN(C(=O)CN2C(=O)/C(=C\c3ccc(OCC)cc3)SC2=S)CC1 ZINC000027530566 520945408 /nfs/dbraw/zinc/94/54/08/520945408.db2.gz WWRCXTFJRRMOIQ-GHRIWEEISA-N 0 0 463.581 2.587 50 10 JFCARN CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C(C)C)C2=O)CC1 ZINC000033763796 520963825 /nfs/dbraw/zinc/96/38/25/520963825.db2.gz WJLQLFDMGDBDJN-DTQAZKPQSA-N 0 0 487.607 2.583 50 10 JFCARN CCN1C(=O)C(=CNc2ccc(N3CCOCC3)c(Br)c2)C(=O)N(CC)C1=S ZINC000001163245 521516680 /nfs/dbraw/zinc/51/66/80/521516680.db2.gz ANJNNMRGRFANMV-UHFFFAOYSA-N 0 0 467.389 2.577 50 10 JFCARN COC(=O)C1=C(C)SC(c2c(-c3cccc(OC)c3)[nH]c3c2c(=O)n(C)c(=O)n3C)C1=O ZINC000046009369 521758629 /nfs/dbraw/zinc/75/86/29/521758629.db2.gz QDPYDGIDKZRWCV-UHFFFAOYSA-N 0 0 455.492 2.770 50 10 JFCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000016735672 522106510 /nfs/dbraw/zinc/10/65/10/522106510.db2.gz POWCQYYTESIFGI-BJYOTHFNSA-N 0 0 487.651 2.828 50 10 JFCARN CCc1nnc(SCC(=O)c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)[nH]1 ZINC000014803117 522133476 /nfs/dbraw/zinc/13/34/76/522133476.db2.gz MCYSPQMVHUGZGB-UHFFFAOYSA-N 0 0 489.623 2.771 50 10 JFCARN CN(C)c1ccc(CNS(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)cs2)cc1 ZINC000065098890 522212634 /nfs/dbraw/zinc/21/26/34/522212634.db2.gz DCKQGICNMUOCIA-UHFFFAOYSA-N 0 0 461.569 2.579 50 10 JFCARN CCc1nn(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc3sccc3n21 ZINC000008605035 522701041 /nfs/dbraw/zinc/70/10/41/522701041.db2.gz CULWXUCPJOUERK-UHFFFAOYSA-N 0 0 451.552 2.631 50 10 JFCARN COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NCCCn2ccnc2)SC1=S ZINC000008858087 523272794 /nfs/dbraw/zinc/27/27/94/523272794.db2.gz RSAIYKPOCAIRGG-VKAVYKQESA-N 0 0 484.607 2.631 50 10 JFCARN COCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000002341271 523380426 /nfs/dbraw/zinc/38/04/26/523380426.db2.gz VBVWCKQACUNTCK-UHVIJJLKSA-N 0 0 474.608 2.832 50 10 JFCARN COCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)NCc3ccccc3)C2=O)SC1=S ZINC000016732706 523787757 /nfs/dbraw/zinc/78/77/57/523787757.db2.gz CDRPLSYRSBBPGA-VXPUYCOJSA-N 0 0 467.572 2.567 50 10 JFCARN CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)N3CCOCC3)ccc21 ZINC000016838398 523864797 /nfs/dbraw/zinc/86/47/97/523864797.db2.gz UDCCKUGLFNSJGL-HSZRJFAPSA-N 0 0 471.001 2.528 50 10 JFCARN COc1ccc(CCN2C(=O)/C(=C\c3c(NCCO)nc4ccccn4c3=O)SC2=S)cc1 ZINC000033772082 523943337 /nfs/dbraw/zinc/94/33/37/523943337.db2.gz WXPSCMMNLCAKKC-NBVRZTHBSA-N 0 0 482.587 2.551 50 10 JFCARN CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)c(Cl)c3)N3CCOCC3)ccc21 ZINC000022734025 523999507 /nfs/dbraw/zinc/99/95/07/523999507.db2.gz UUWVVDQISXTERF-NRFANRHFSA-N 0 0 460.937 2.600 50 10 JFCARN CN1CCc2cc([C@H](CNS(=O)(=O)c3ccc4c(c3)CCCC4)N3CCOCC3)ccc21 ZINC000022735696 523999674 /nfs/dbraw/zinc/99/96/74/523999674.db2.gz ZRMHNNNNCMTHJC-VWLOTQADSA-N 0 0 455.624 2.910 50 10 JFCARN CCc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccc(OC)cc4)CC3)nc2N)cc1 ZINC000033302011 524017877 /nfs/dbraw/zinc/01/78/77/524017877.db2.gz MTAUBCYGCQCVMN-UHFFFAOYSA-N 0 0 453.568 2.789 50 10 JFCARN COc1ccc(N(CC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)Cc2ccccc2)cc1 ZINC000012528481 524358659 /nfs/dbraw/zinc/35/86/59/524358659.db2.gz JTTYPCXFJVCAOZ-UHFFFAOYSA-N 0 0 452.599 2.761 50 10 JFCARN COc1ccc(N2CCN(C(=O)/C=C/C(=O)NCc3cccnc3OCC(F)(F)F)CC2)cc1 ZINC000048341669 524406782 /nfs/dbraw/zinc/40/67/82/524406782.db2.gz CWJGXLXXMRRDQM-CMDGGOBGSA-N 0 0 478.471 2.553 50 10 JFCARN COc1ccc(N2CCN(C(=O)CCn3cnc4onc(-c5ccc(F)cc5)c4c3=O)CC2)cc1 ZINC000008595950 524410422 /nfs/dbraw/zinc/41/04/22/524410422.db2.gz MLQCFWJUSHAWTL-UHFFFAOYSA-N 0 0 477.496 2.938 50 10 JFCARN COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 ZINC000006287683 524410900 /nfs/dbraw/zinc/41/09/00/524410900.db2.gz UZCVLJAWJVFDEH-UHFFFAOYSA-N 0 0 472.394 2.971 50 10 JFCARN COc1ccc(N2CCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3cccs3)CC2)cc1 ZINC000004762915 524414260 /nfs/dbraw/zinc/41/42/60/524414260.db2.gz TWOBNBVSSHMFQJ-JOCHJYFZSA-N 0 0 485.631 2.995 50 10 JFCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(NCCOCCO)nc12 ZINC000033362488 525453719 /nfs/dbraw/zinc/45/37/19/525453719.db2.gz VXEXCYQFGMNNMG-GHRIWEEISA-N 0 0 474.608 2.568 50 10 JFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CCSCC3)nc12 ZINC000008834836 525454904 /nfs/dbraw/zinc/45/49/04/525454904.db2.gz VKHYLJFGKYKHDZ-ZKMNFCBKSA-N 0 0 488.660 2.936 50 10 JFCARN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000016266309 526086775 /nfs/dbraw/zinc/08/67/75/526086775.db2.gz ABIUSKFCSDNRBO-GZTJUZNOSA-N 0 0 469.523 2.936 50 10 JFCARN Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000013511018 526098259 /nfs/dbraw/zinc/09/82/59/526098259.db2.gz YIAFXALCTWNVIV-NDENLUEZSA-N 0 0 450.545 2.512 50 10 JFCARN O=C(NN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S)c1ccncc1 ZINC000016712631 526841503 /nfs/dbraw/zinc/84/15/03/526841503.db2.gz UKVKNAFHWIFOFT-SEYXRHQNSA-N 0 0 461.322 2.713 50 10 JFCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCOCCO)SC(=S)N1CCc1ccccc1 ZINC000008858051 526938411 /nfs/dbraw/zinc/93/84/11/526938411.db2.gz NHIHECOYHPPHHY-MNDPQUGUSA-N 0 0 496.614 2.559 50 10 JFCARN O=C1/C(=C/c2ccc(I)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000013424019 526940209 /nfs/dbraw/zinc/94/02/09/526940209.db2.gz ZSJSANVUFQOECW-HBZGRHIISA-N 0 0 465.359 2.680 50 10 JFCARN O=C(Cn1cc(C=C2C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21)N1CCOCC1 ZINC000033458040 527364305 /nfs/dbraw/zinc/36/43/05/527364305.db2.gz PAFIWCFDXDXKQB-XDHOZWIPSA-N 0 0 478.530 2.760 50 10 JFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000000759009 553778027 /nfs/dbraw/zinc/77/80/27/553778027.db2.gz OJERANKFFHHMFL-LVSKKATPSA-N 0 0 453.589 2.926 50 10 JFCARN COc1ccc(N2CCN(C(=O)CN(c3ccc(Cl)cc3C)S(C)(=O)=O)CC2)cc1 ZINC000000916495 553847704 /nfs/dbraw/zinc/84/77/04/553847704.db2.gz WADHWPNBOFAPOX-UHFFFAOYSA-N 0 0 451.976 2.772 50 10 JFCARN COCCN1C(=O)/C(=C\c2c(NC[C@H](O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000002261094 554122065 /nfs/dbraw/zinc/12/20/65/554122065.db2.gz HZCDORRTIXESGP-DYGKOUCMSA-N 0 0 496.614 2.996 50 10 JFCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCO)SC(=S)N1CCCc1ccccc1 ZINC000002363206 554166560 /nfs/dbraw/zinc/16/65/60/554166560.db2.gz VDNNBDIFCKDGBX-SDXDJHTJSA-N 0 0 466.588 2.933 50 10 JFCARN Cc1cccn2c1nc(N1CCC(C(N)=O)CC1)c(/C=C1\SC(=S)N(CC(C)C)C1=O)c2=O ZINC000002370210 554170043 /nfs/dbraw/zinc/17/00/43/554170043.db2.gz IGZUENQZLPIJNW-BOPFTXTBSA-N 0 0 485.635 2.562 50 10 JFCARN CC(C)CCN1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S ZINC000002370165 554170069 /nfs/dbraw/zinc/17/00/69/554170069.db2.gz KOQZIZABEUDRSY-LGMDPLHJSA-N 0 0 485.635 2.644 50 10 JFCARN CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1 ZINC000002643136 554261606 /nfs/dbraw/zinc/26/16/06/554261606.db2.gz YEVILGUZVGDSSZ-UHFFFAOYSA-N 0 0 470.503 2.771 50 10 aggregator JFCARN COc1ccccc1N1CCN(S(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)CC1 ZINC000008425602 554580419 /nfs/dbraw/zinc/58/04/19/554580419.db2.gz LAOKEDMOAANXSF-UHFFFAOYSA-N 0 0 462.527 2.982 50 10 JFCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000008442738 554592347 /nfs/dbraw/zinc/59/23/47/554592347.db2.gz GYJMRPOWLSJWTA-GOOXQAOHSA-N 0 0 490.629 2.930 50 10 JFCARN COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)SC1=S ZINC000008739549 554641227 /nfs/dbraw/zinc/64/12/27/554641227.db2.gz JLCOUPBBRGMYNS-ZAKVZCPOSA-N 0 0 474.608 2.546 50 10 JFCARN CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(CCc3ccccc3)C2=O)cc1 ZINC000008856512 554752460 /nfs/dbraw/zinc/75/24/60/554752460.db2.gz FNSMHQKIZBSHDH-PYCFMQQDSA-N 0 0 478.549 2.802 50 10 JFCARN CCOC(=O)N1CCN(C(=O)CCCN2C(=O)/C(=C/c3cccc(OC)c3)SC2=S)CC1 ZINC000008857603 554754283 /nfs/dbraw/zinc/75/42/83/554754283.db2.gz ZYNFDNZRVKWEKX-SDXDJHTJSA-N 0 0 477.608 2.977 50 10 JFCARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cccc(OC)c2O)[NH2+][C@@]3(CC(C)C)C(=O)[O-])cc1 ZINC000008868211 554762006 /nfs/dbraw/zinc/76/20/06/554762006.db2.gz LYYPIGARKJVYOQ-AJGMTHFWSA-N 0 0 468.506 2.729 50 10 JFCARN C[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000008876957 554772280 /nfs/dbraw/zinc/77/22/80/554772280.db2.gz FMTIIYBSUJHCHN-MRXNPFEDSA-N 0 0 486.480 2.527 50 10 JFCARN COc1ccc(N2CCN(C(=O)C[C@@H](C)S(=O)(=O)c3ccc4c(c3)NC(=O)CS4)CC2)cc1 ZINC000009152721 554941178 /nfs/dbraw/zinc/94/11/78/554941178.db2.gz UEEHOJOWGQUXLF-MRXNPFEDSA-N 0 0 489.619 2.641 50 10 JFCARN COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cc(C)ccc4OC)CC3)CC2)cc1 ZINC000009192187 554964801 /nfs/dbraw/zinc/96/48/01/554964801.db2.gz 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Cc1cc(C)cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)c1 ZINC000021887013 195324816 /nfs/dbraw/zinc/32/48/16/195324816.db2.gz HFVKHNRVSWJCIT-DEOSSOPVSA-N 0 0 450.583 2.814 50 10 JFCARN CN1CCCc2cc([C@H](CNC(=O)C(=O)NCCC3=CCCCC3)N3CCOCC3)ccc21 ZINC000021887039 195324961 /nfs/dbraw/zinc/32/49/61/195324961.db2.gz YAUZUEZTQWKGPJ-DEOSSOPVSA-N 0 0 454.615 2.565 50 10 JFCARN Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)c1C ZINC000021887100 195325004 /nfs/dbraw/zinc/32/50/04/195325004.db2.gz VXIOJHQBJDPGRO-DEOSSOPVSA-N 0 0 450.583 2.814 50 10 JFCARN CC(C)CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(C)CC2)SC1=S ZINC000033342556 519652355 /nfs/dbraw/zinc/65/23/55/519652355.db2.gz PPXXZXGFPZVQFM-SAPNQHFASA-N 0 0 457.625 2.694 50 10 JFCARN CCOc1ccc(-n2c(C)cc(C(=O)Cn3cc(S(=O)(=O)N(C)C)ccc3=O)c2C)cc1 ZINC000022717416 520833346 /nfs/dbraw/zinc/83/33/46/520833346.db2.gz DDNSDLVFIFYFQB-UHFFFAOYSA-N 0 0 457.552 2.788 50 10 JFCARN CN(C)c1ccc(CNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)cc1 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/nfs/dbraw/zinc/41/65/94/524416594.db2.gz DMKBQELXUDFRAP-FQEVSTJZSA-N 0 0 474.565 2.681 50 10 JFCARN COc1ccc(N2CCN(C(=O)[C@H](C)NC(=O)c3cc4cc(OC)ccc4n3C)CC2)cc1 ZINC000013685422 524417727 /nfs/dbraw/zinc/41/77/27/524417727.db2.gz AFXZJPVSUSFVEE-KRWDZBQOSA-N 0 0 450.539 2.663 50 10 JFCARN COc1ccc(N2CCN(c3cc(=O)n(-c4ccc(Br)cc4)c(=O)[nH]3)CC2)cc1 ZINC000016953953 524434000 /nfs/dbraw/zinc/43/40/00/524434000.db2.gz FSBPXIMWUCLLRS-UHFFFAOYSA-N 0 0 457.328 2.624 50 10 JFCARN COc1cccc(C(=O)Oc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)c1 ZINC000020207928 525840124 /nfs/dbraw/zinc/84/01/24/525840124.db2.gz YMUOVQRFCFHBDW-HSJXSQSUSA-N 0 0 484.515 2.536 50 10 JFCARN CSc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000022734006 526164872 /nfs/dbraw/zinc/16/48/72/526164872.db2.gz QJWSVQWOMHFWHI-NRFANRHFSA-N 0 0 454.596 2.529 50 10 JFCARN COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4cc(-c5cccnc5)n[nH]4)CC3)CC2)cc1 ZINC000096324704 536677296 /nfs/dbraw/zinc/67/72/96/536677296.db2.gz 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2.756 50 10 JFCARN CCN1C(=O)C(=Cc2c(C)n(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C(=O)N(CC)C1=S ZINC000005947758 554497875 /nfs/dbraw/zinc/49/78/75/554497875.db2.gz UVGRSQAMBOXTPG-KRWDZBQOSA-N 0 0 482.606 2.624 50 10 JFCARN COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000006245392 554521713 /nfs/dbraw/zinc/52/17/13/554521713.db2.gz MYWAZGRKAALHOE-CJPOYQPDSA-N 0 0 487.475 2.620 50 10 JFCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000008397259 554572154 /nfs/dbraw/zinc/57/21/54/554572154.db2.gz WWFMKJGFBZKTFQ-FGGAIWKESA-N 0 0 463.559 2.570 50 10 JFCARN Cc1cccn2c1nc(N1CCC(C(N)=O)CC1)c(/C=C1\SC(=S)N(CCC(C)C)C1=O)c2=O ZINC000008827821 554717855 /nfs/dbraw/zinc/71/78/55/554717855.db2.gz AMLPOJDCOPNQJW-AQTBWJFISA-N 0 0 499.662 2.952 50 10 JFCARN COc1ccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c(O)c1 ZINC000008867665 554761329 /nfs/dbraw/zinc/76/13/29/554761329.db2.gz DSXDMYNUDKFAFR-UKDJSQQHSA-N 0 0 452.507 2.716 50 10 JFCARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cccc(OC)c2O)[NH2+][C@]3(CC(C)C)C(=O)[O-])cc1 ZINC000008868212 554762021 /nfs/dbraw/zinc/76/20/21/554762021.db2.gz LYYPIGARKJVYOQ-GBWYYYKWSA-N 0 0 468.506 2.729 50 10 JFCARN COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3c(CCN(C)C(C)=O)cc4c(c3OC)OCO4)C2=O)c1 ZINC000009046141 554870188 /nfs/dbraw/zinc/87/01/88/554870188.db2.gz MIODINXBXQQPIH-UNOMPAQXSA-N 0 0 495.488 2.960 50 10 biogenic JFCARN CCN(C(=O)CSc1ncc(-c2ccccc2)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009126818 554921019 /nfs/dbraw/zinc/92/10/19/554921019.db2.gz BCDPWHLIJJWSNF-UHFFFAOYSA-N 0 0 490.589 2.713 50 10 JFCARN Cc1cc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)c(C)n1-c1ccccc1 ZINC000009129789 554928362 /nfs/dbraw/zinc/92/83/62/554928362.db2.gz MXDNGWQCRYCPSA-UHFFFAOYSA-N 0 0 489.561 2.603 50 10 JFCARN COc1ccc(CCNC(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)cc1OC ZINC000009355083 555119703 /nfs/dbraw/zinc/11/97/03/555119703.db2.gz RRYIHDSRZQQUAW-UHFFFAOYSA-N 0 0 474.513 2.856 50 10 JFCARN CCc1nnc(NC(=O)CN2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)SC2=S)s1 ZINC000009404769 555163286 /nfs/dbraw/zinc/16/32/86/555163286.db2.gz IEHHDBRSIMPCEF-MDWZMJQESA-N 0 0 480.593 2.966 50 10 JFCARN O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CCN(CCc2ccccn2)CC1 ZINC000009409794 555175104 /nfs/dbraw/zinc/17/51/04/555175104.db2.gz WLBSGYDYSHNKOZ-SILNSSARSA-N 0 0 452.605 2.670 50 10 JFCARN Cc1cc(C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013146385 555345588 /nfs/dbraw/zinc/34/55/88/555345588.db2.gz ZEKYOWCHMFNGBQ-OALUTQOASA-N 0 0 478.501 2.890 50 10 JFCARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=CC(=O)OCC(=O)NCCN1C(=O)CSC1=S ZINC000013148932 555350987 /nfs/dbraw/zinc/35/09/87/555350987.db2.gz FUDRFTFTUWNPTI-VOTSOKGWSA-N 0 0 496.973 2.506 50 10 JFCARN COc1ccc(-n2c(C)cc(C(=O)COC(=O)CN3C(=O)NC4(CCCC4)C3=O)c2C)cc1 ZINC000009745103 555476608 /nfs/dbraw/zinc/47/66/08/555476608.db2.gz UAOVGTHGLHCFIQ-UHFFFAOYSA-N 0 0 453.495 2.693 50 10 JFCARN Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@@]1(C3)C(=O)NN(c2ccccc2)C1=O ZINC000013539783 555488700 /nfs/dbraw/zinc/48/87/00/555488700.db2.gz WNVLUQVKDFGAJW-DFHRPNOPSA-N 0 0 477.524 2.727 50 10 JFCARN COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000013590078 555524537 /nfs/dbraw/zinc/52/45/37/555524537.db2.gz GENOXLNJRSMFSK-SFQUDFHCSA-N 0 0 477.589 2.573 50 10 JFCARN COc1cccc(N2C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C(=O)[N-]C2=S)c1 ZINC000019996380 555577009 /nfs/dbraw/zinc/57/70/09/555577009.db2.gz WVJOCHQGXKIBIS-RCCKNPSSSA-N 0 0 450.564 2.581 50 10 JFCARN COc1ccc(N2CCN(c3ncnc4sc(C(=O)N5CCOCC5)c(C)c43)CC2)cc1 ZINC000010013177 555593915 /nfs/dbraw/zinc/59/39/15/555593915.db2.gz POTRIKZJCHMCOC-UHFFFAOYSA-N 0 0 453.568 2.807 50 10 JFCARN COc1ccc(N2CCN(C(=O)C(=O)c3cn(CC(=O)N4CCCC4)c4ccccc34)CC2)cc1 ZINC000010257003 555664199 /nfs/dbraw/zinc/66/41/99/555664199.db2.gz NHERUOCDPMRJDF-UHFFFAOYSA-N 0 0 474.561 2.804 50 10 JFCARN CCOC(=O)c1cccc(-c2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)o2)c1 ZINC000020206335 555697306 /nfs/dbraw/zinc/69/73/06/555697306.db2.gz ZWJRQSZYFOACFE-OIQQPNLJSA-N 0 0 472.504 2.745 50 10 JFCARN CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(O)c(Br)c3)C(=N)N21 ZINC000020207092 555698426 /nfs/dbraw/zinc/69/84/26/555698426.db2.gz NXSQLTXDJPPHCC-CJWGJNLSSA-N 0 0 471.358 2.802 50 10 JFCARN COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OC(=O)c1ccccc1 ZINC000020207949 555699870 /nfs/dbraw/zinc/69/98/70/555699870.db2.gz FYOYOBRVWVLYNK-NONNEFQTSA-N 0 0 484.515 2.536 50 10 JFCARN CN(CCCC(=O)Nc1nccs1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000010383411 555702541 /nfs/dbraw/zinc/70/25/41/555702541.db2.gz HIEUDWLNEZDZAW-UHFFFAOYSA-N 0 0 469.544 2.958 50 10 JFCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000010906462 555746402 /nfs/dbraw/zinc/74/64/02/555746402.db2.gz HBQBBLUXYUOFAN-UHFFFAOYSA-N 0 0 472.394 2.767 50 10 JFCARN CSc1nc2nc(C)c(CCC(=O)N(C)Cc3ccc(N4CCOCC4)cc3)c(C)n2n1 ZINC000010907470 555746652 /nfs/dbraw/zinc/74/66/52/555746652.db2.gz PMPJPKYOXSFKOA-UHFFFAOYSA-N 0 0 454.600 2.891 50 10 JFCARN CCN(CC)C(=O)C(=O)N[C@@H](C)[C@@H](c1cccs1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000020289280 555760293 /nfs/dbraw/zinc/76/02/93/555760293.db2.gz OXVJYAJGAKUZMJ-AVRDEDQJSA-N 0 0 458.628 2.993 50 10 JFCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCc3ccccn3)CC2)cc1 ZINC000020289365 555760302 /nfs/dbraw/zinc/76/03/02/555760302.db2.gz DROMAFYGSKVGSV-DVECYGJZSA-N 0 0 493.633 2.836 50 10 JFCARN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COC(=O)CN3CCCCCC3=O)c2C)c1 ZINC000011385069 555776395 /nfs/dbraw/zinc/77/63/95/555776395.db2.gz LIJDIGRUCIBSSN-UHFFFAOYSA-N 0 0 498.532 2.796 50 10 JFCARN CCc1nn2c(nc(COc3ccc(/C=C4\C(=N)N5OC(C)=CC5=NC4=O)cc3)cc2=O)s1 ZINC000020332128 555777289 /nfs/dbraw/zinc/77/72/89/555777289.db2.gz OPNDCRKGSDUKMV-KZATZCNQSA-N 0 0 462.491 2.743 50 10 JFCARN CCOC(=O)C1C(CN2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560292 555810937 /nfs/dbraw/zinc/81/09/37/555810937.db2.gz FPTBXPLERBWZLX-XMMPIXPASA-N 0 0 464.566 2.997 50 10 JFCARN CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 ZINC000015305333 555894773 /nfs/dbraw/zinc/89/47/73/555894773.db2.gz XVLZDGWUSHUVAJ-WCLQXYBISA-N 0 0 459.296 2.838 50 10 JFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(NCCOCCO)nc12 ZINC000012112402 555908386 /nfs/dbraw/zinc/90/83/86/555908386.db2.gz BBZJDALSRIMYDD-RGEXLXHISA-N 0 0 496.614 2.825 50 10 JFCARN CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(OC)c(OC)c3)SC2=S)CC1 ZINC000015799676 556008038 /nfs/dbraw/zinc/00/80/38/556008038.db2.gz ZHNOAFZCOYUPEX-NBVRZTHBSA-N 0 0 493.607 2.596 50 10 JFCARN COC(=O)[C@@H]1CN(C(=O)COC(=O)c2sc3nc(C)cc(C)c3c2N)c2ccccc2O1 ZINC000024990686 556170620 /nfs/dbraw/zinc/17/06/20/556170620.db2.gz GCBQAWSMAWKREN-HNNXBMFYSA-N 0 0 455.492 2.619 50 10 JFCARN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1Cl ZINC000013007344 556198796 /nfs/dbraw/zinc/19/87/96/556198796.db2.gz YNKQXQADVCDITL-QFIPXVFZSA-N 0 0 456.974 2.769 50 10 JFCARN CCCN1C(=O)/C(=C\c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000026688634 556259582 /nfs/dbraw/zinc/25/95/82/556259582.db2.gz JNNNAKJSALXHHV-OBGWFSINSA-N 0 0 487.651 2.748 50 10 JFCARN COc1ccc(N2CCN(C(=O)COC(=O)[C@H](NC(=O)c3ccccc3Cl)C(C)C)CC2)cc1 ZINC000032910094 556533092 /nfs/dbraw/zinc/53/30/92/556533092.db2.gz ITAAZRBIASMQTI-HSZRJFAPSA-N 0 0 487.984 2.995 50 10 JFCARN COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2)cc1 ZINC000008587402 562941254 /nfs/dbraw/zinc/94/12/54/562941254.db2.gz PBOKUBCEKJJAHI-UHFFFAOYSA-N 0 0 457.596 2.586 50 10 JFCARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCc3cccs3)c3ccco3)CC2)cc1 ZINC000056946086 563206357 /nfs/dbraw/zinc/20/63/57/563206357.db2.gz RFYPBEAPBQCXEL-OAQYLSRUSA-N 0 0 468.579 2.646 50 10 JFCARN COc1ccc(N2CCN([C@@H](CNS(=O)(=O)c3ccc(OC)cc3)c3cccnc3)CC2)cc1 ZINC000056896382 569592319 /nfs/dbraw/zinc/59/23/19/569592319.db2.gz LESNYKPLDLMHGV-VWLOTQADSA-N 0 0 482.606 2.941 50 10 JFCARN COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCc3ccc(F)cc3)c3ccco3)CC2)cc1 ZINC000056946032 569593047 /nfs/dbraw/zinc/59/30/47/569593047.db2.gz NGTLKJSTJRYZPT-QHCPKHFHSA-N 0 0 480.540 2.723 50 10 JFCARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCc3ccccc3)c3ccco3)CC2)cc1 ZINC000056946189 569593088 /nfs/dbraw/zinc/59/30/88/569593088.db2.gz VVCDUXMOXVWLPW-XMMPIXPASA-N 0 0 476.577 2.627 50 10 JFCARN COc1ccc(NC(=O)c2nnc(COCC(=O)NCc3ccc(N(C)C)cc3)s2)cc1 ZINC000032987416 569609530 /nfs/dbraw/zinc/60/95/30/569609530.db2.gz MMBFMQYELHWSAE-UHFFFAOYSA-N 0 0 455.540 2.698 50 10 JFCARN COc1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)c(C)n3C)CC2)cc1 ZINC000064922885 569646100 /nfs/dbraw/zinc/64/61/00/569646100.db2.gz OXQBGCKTRSKILS-UHFFFAOYSA-N 0 0 474.627 2.725 50 10 JFCARN Cn1c2c(c(-c3cccc(Br)c3)n3c2[C@@H](c2cccc(O)c2O)OCC3)c(=O)n(C)c1=O ZINC000035373221 569683618 /nfs/dbraw/zinc/68/36/18/569683618.db2.gz BEZWAKWOECPVLJ-OAQYLSRUSA-N 0 0 498.333 2.999 50 10 JFCARN C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(N2CCCC2)cc1 ZINC000067604531 569688682 /nfs/dbraw/zinc/68/86/82/569688682.db2.gz SZCXYVSZMBUMKH-LJQANCHMSA-N 0 0 456.612 2.714 50 10 JFCARN Cc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CC2)cc1 ZINC000035960449 569736414 /nfs/dbraw/zinc/73/64/14/569736414.db2.gz RBKBHWKYMZBJKZ-VWLOTQADSA-N 0 0 477.609 2.582 50 10 JFCARN CCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1 ZINC000035962871 569737797 /nfs/dbraw/zinc/73/77/97/569737797.db2.gz DPLZXVWQMUSKGP-QHCPKHFHSA-N 0 0 486.016 2.927 50 10 JFCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)C2CCC2)[C@@H](c2ccc(F)cc2)C1 ZINC000035962920 569737835 /nfs/dbraw/zinc/73/78/35/569737835.db2.gz KQMDDBJNULYUCF-RUZDIDTESA-N 0 0 495.599 2.803 50 10 JFCARN Cc1cc(C(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000102264346 569811644 /nfs/dbraw/zinc/81/16/44/569811644.db2.gz JBMJUORSMHLRLU-KDURUIRLSA-N 0 0 480.517 2.766 50 10 JFCARN COc1ccc(N2CCN(C(=O)c3ccc(Cn4nnc5ccccc5c4=O)cc3)CC2)cc1 ZINC000138141516 569865750 /nfs/dbraw/zinc/86/57/50/569865750.db2.gz MVPPEBOBESGSNU-UHFFFAOYSA-N 0 0 455.518 2.811 50 10 JFCARN COc1ccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c(O)c1 ZINC000169693142 569871431 /nfs/dbraw/zinc/87/14/31/569871431.db2.gz DSXDMYNUDKFAFR-VWEIPLKFSA-N 0 0 452.507 2.716 50 10 JFCARN O=C(C[C@H](c1ccsc1)c1c(=O)nc2ccccn2c1[O-])NCCc1ccc(O)c(O)c1 ZINC000230483956 570046448 /nfs/dbraw/zinc/04/64/48/570046448.db2.gz TYNFESCYZIQCRF-MRXNPFEDSA-N 0 0 451.504 2.754 50 10 JFCARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000252666280 570090888 /nfs/dbraw/zinc/09/08/88/570090888.db2.gz AZEWREFMJXWLIF-JOCHJYFZSA-N 0 0 463.559 2.570 50 10 JFCARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000252669240 570091634 /nfs/dbraw/zinc/09/16/34/570091634.db2.gz GYJMRPOWLSJWTA-XMMPIXPASA-N 0 0 490.629 2.930 50 10 JFCARN CCN1c2ccc(C)cc2C=CC1=c1sc(=C2SC(=S)N(N)C2=O)n(-c2ccccc2)c1=O ZINC000252674796 570093217 /nfs/dbraw/zinc/09/32/17/570093217.db2.gz SOJUMMQWTDHPJW-UHFFFAOYSA-N 0 0 492.651 2.711 50 10 JFCARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000252676362 570093716 /nfs/dbraw/zinc/09/37/16/570093716.db2.gz WWFMKJGFBZKTFQ-QFIPXVFZSA-N 0 0 463.559 2.570 50 10 JFCARN COC(=O)C[C@@H](c1cc2c(c(OC)c1)OCO2)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253404277 570096843 /nfs/dbraw/zinc/09/68/43/570096843.db2.gz HTDURUAQHHSCMY-KRWDZBQOSA-N 0 0 497.500 2.949 50 10 biogenic JFCARN COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253408101 570097377 /nfs/dbraw/zinc/09/73/77/570097377.db2.gz KKNRLJGWUDKEMO-LJQANCHMSA-N 0 0 481.501 2.998 50 10 biogenic JFCARN COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253409682 570097543 /nfs/dbraw/zinc/09/75/43/570097543.db2.gz MFPBCBDGLOXFQI-KRWDZBQOSA-N 0 0 499.516 2.934 50 10 biogenic JFCARN COc1ccc(N2CCN(C(=O)CCN3C=Cc4cc(OC)c(OC)cc4CC3=O)CC2)cc1 ZINC000253414607 570098540 /nfs/dbraw/zinc/09/85/40/570098540.db2.gz XYNYRPVYBQHBDS-UHFFFAOYSA-N 0 0 465.550 2.807 50 10 biogenic JFCARN COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000001093098 194022514 /nfs/dbraw/zinc/02/25/14/194022514.db2.gz LMAQITOYTCOMHZ-UHFFFAOYSA-N 0 0 453.520 2.620 50 10 JFCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(NCCO)nc12 ZINC000002988544 194196078 /nfs/dbraw/zinc/19/60/78/194196078.db2.gz FHOWYYQXSMPRBQ-NBVRZTHBSA-N 0 0 466.588 2.851 50 10 JFCARN COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1 ZINC000003446363 194327007 /nfs/dbraw/zinc/32/70/07/194327007.db2.gz REOVXKIPORGLRI-UHFFFAOYSA-N 0 0 455.536 2.729 50 10 JFCARN CC(=O)N1c2ccc(S(=O)(=O)N[C@H](C(=O)NCc3ccc(N(C)C)cc3)C(C)C)cc2C[C@@H]1C ZINC000009118222 194540706 /nfs/dbraw/zinc/54/07/06/194540706.db2.gz OIHMXOIIDNFQEI-XDHUDOTRSA-N 0 0 486.638 2.669 50 10 JFCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)NN1C(=O)NC2(CCCCC2)C1=O ZINC000009126706 194552515 /nfs/dbraw/zinc/55/25/15/194552515.db2.gz BUIDCIBWXFRGAW-UHFFFAOYSA-N 0 0 485.566 2.719 50 10 JFCARN COC(=O)COc1c(I)cc(/C=C2/SC(=S)N(C)C2=O)cc1OC ZINC000009310448 194683378 /nfs/dbraw/zinc/68/33/78/194683378.db2.gz KSJCHKKGKMQISP-IZZDOVSWSA-N 0 0 479.317 2.683 50 10 JFCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1 ZINC000009934601 195027217 /nfs/dbraw/zinc/02/72/17/195027217.db2.gz NOUNNLJEZHINGQ-UHFFFAOYSA-N 0 0 456.318 2.877 50 10 JFCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CSc2nnnn2-c2ccc(O)cc2)cc1 ZINC000012634272 195065939 /nfs/dbraw/zinc/06/59/39/195065939.db2.gz SMXUSGKMQKMGBA-OAQYLSRUSA-N 0 0 468.583 2.734 50 10 JFCARN CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2C[C@@H]1C ZINC000020854988 195232052 /nfs/dbraw/zinc/23/20/52/195232052.db2.gz XDYVFPPYKHVYCZ-IBGZPJMESA-N 0 0 499.633 2.895 50 10 JFCARN Cc1nn(CCC(=O)NCc2ccc(N(C)C)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1 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/nfs/dbraw/zinc/93/40/50/554934050.db2.gz RMCVZERABLIWLK-UHFFFAOYSA-N 0 0 455.382 2.605 50 10 JFCARN COc1ccc(C2=N/C(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)C(=O)O2)cc1[N+](=O)[O-] ZINC000009367935 555130727 /nfs/dbraw/zinc/13/07/27/555130727.db2.gz QADPAGOXWQZLFS-XNTDXEJSSA-N 0 0 454.395 2.693 50 10 JFCARN COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)c1 ZINC000009441549 555212575 /nfs/dbraw/zinc/21/25/75/555212575.db2.gz IEXXOWHMJKBLSP-UHFFFAOYSA-N 0 0 460.442 2.857 50 10 JFCARN CC[C@H](C)N1C(=O)/C(=C\c2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C(=O)NC1=S ZINC000009461067 555228443 /nfs/dbraw/zinc/22/84/43/555228443.db2.gz CTNOOZWFQZTMBJ-YQNUULROSA-N 0 0 477.542 2.917 50 10 JFCARN COc1ccccc1-n1nnnc1SCC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C ZINC000009670874 555388638 /nfs/dbraw/zinc/38/86/38/555388638.db2.gz YORVSMBVCOLAKE-UHFFFAOYSA-N 0 0 498.590 2.701 50 10 JFCARN O=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)N1CCN(CCc2ccccn2)CC1 ZINC000019901987 555535687 /nfs/dbraw/zinc/53/56/87/555535687.db2.gz 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/nfs/dbraw/zinc/67/47/40/569674740.db2.gz XFJVXBVUMCPFLD-UHFFFAOYSA-N 0 0 467.570 2.515 50 10 JFCARN Cc1ccc2nc(N3CCN(C)CC3)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(=O)n2c1 ZINC000035384581 569686770 /nfs/dbraw/zinc/68/67/70/569686770.db2.gz YKAFQXKUBMGHMP-QGOAFFKASA-N 0 0 469.636 2.899 50 10 JFCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)C2CCC2)[C@H](c2ccc(F)cc2)C1 ZINC000035962917 569737791 /nfs/dbraw/zinc/73/77/91/569737791.db2.gz KQMDDBJNULYUCF-VWLOTQADSA-N 0 0 495.599 2.803 50 10 JFCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(OC)cc1)C(=O)C1CCC1 ZINC000035963618 569738044 /nfs/dbraw/zinc/73/80/44/569738044.db2.gz INNLCPMGORSEFK-HSZRJFAPSA-N 0 0 452.555 2.987 50 10 JFCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1cc(OC)ccc1OC)C(=O)C1CCC1 ZINC000035963740 569738047 /nfs/dbraw/zinc/73/80/47/569738047.db2.gz RHMARWDJTJXYKU-QHCPKHFHSA-N 0 0 482.581 2.995 50 10 JFCARN O=C1c2ccccc2C(=O)[C@@H]2C=CC(NC3=NS(=O)(=O)c4cc([N+](=O)[O-])ccc43)C(Cl)=C12 ZINC000101349133 569794017 /nfs/dbraw/zinc/79/40/17/569794017.db2.gz XCYXJSNBCYENDD-PBHICJAKSA-N 0 0 469.862 2.965 50 10 JFCARN Cc1ccc2nc(N3CCN(C)CC3)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000102683871 569815648 /nfs/dbraw/zinc/81/56/48/569815648.db2.gz ANCHOWIBKSYOKZ-LDADJPATSA-N 0 0 481.603 2.749 50 10 JFCARN CC(C)N(Cc1ccc(N(C)C)cc1)Cn1nc(C[C@@H]2CCS(=O)(=O)C2)n(C)c1=S ZINC000040155471 569820719 /nfs/dbraw/zinc/82/07/19/569820719.db2.gz ODBJYTFOUPCGRT-SFHVURJKSA-N 0 0 451.662 2.862 50 10 JFCARN CCOCCCN1C(=O)/C(=C\c2c(NCCCOC)nc3ccccn3c2=O)SC1=S ZINC000102824288 569824094 /nfs/dbraw/zinc/82/40/94/569824094.db2.gz FXZBNAREHVHHKW-JQIJEIRASA-N 0 0 462.597 2.771 50 10 JFCARN COc1ccc(O)c([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1 ZINC000169298822 569868172 /nfs/dbraw/zinc/86/81/72/569868172.db2.gz WVCURKQSINRASS-VWEIPLKFSA-N 0 0 452.507 2.716 50 10 JFCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@@H](C(C)=O)N21 ZINC000227131529 570039907 /nfs/dbraw/zinc/03/99/07/570039907.db2.gz MEEGLZQSUOWDJS-KDXIVRHGSA-N 0 0 463.446 2.591 50 10 JFCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@@H](C(C)=O)N21 ZINC000245255877 570060127 /nfs/dbraw/zinc/06/01/27/570060127.db2.gz MEEGLZQSUOWDJS-XYEHWOGUSA-N 0 0 463.446 2.591 50 10 JFCARN Cc1cccc(N2C(=O)[C@@H]3[C@H](c4cc(Br)ccc4O)[NH2+][C@@](C)(C(=O)[O-])[C@H]3C2=O)c1 ZINC000248109463 570074114 /nfs/dbraw/zinc/07/41/14/570074114.db2.gz MSTLQCTUYIPCSA-GRXQJBFDSA-N 0 0 459.296 2.757 50 10 JFCARN COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253409836 570097516 /nfs/dbraw/zinc/09/75/16/570097516.db2.gz MNANTNRZPDVVBR-QGZVFWFLSA-N 0 0 469.490 2.925 50 10 biogenic JFCARN COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253413036 570098118 /nfs/dbraw/zinc/09/81/18/570098118.db2.gz SUVXLQBZBDCRPQ-QGZVFWFLSA-N 0 0 467.474 2.940 50 10 biogenic JFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccs1 ZINC000000631429 193863492 /nfs/dbraw/zinc/86/34/92/193863492.db2.gz WMDWUDGQMXFQOS-MTGKDYNDSA-N 0 0 453.589 2.926 50 10 JFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000001057312 194011408 /nfs/dbraw/zinc/01/14/08/194011408.db2.gz VGIIEOXCXGKTHS-RNHBDSLOSA-N 0 0 477.586 2.873 50 10 JFCARN CN(C)c1ccc(C=C2SC(=O)N(CCNC3=NS(=O)(=O)c4ccccc43)C2=O)cc1 ZINC000001067473 194014884 /nfs/dbraw/zinc/01/48/84/194014884.db2.gz NKRZBFUIJCHANP-GHRIWEEISA-N 0 0 456.549 2.528 50 10 aggregator JFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CCCC3)nc12 ZINC000001084356 194020872 /nfs/dbraw/zinc/02/08/72/194020872.db2.gz HMIOXQIWFLOCPU-UHVIJJLKSA-N 0 0 456.593 2.983 50 10 JFCARN CN1C(=O)C(=Cc2cccn2-c2ccc(I)cc2)C(=O)N(C)C1=S ZINC000001151513 194050987 /nfs/dbraw/zinc/05/09/87/194050987.db2.gz IAQIZTYSSQSJTR-UHFFFAOYSA-N 0 0 451.289 2.681 50 10 JFCARN CCN(CC)c1ccc(/C=C2/N=C(c3ccc(S(=O)(=O)N4CCOCC4)cc3)OC2=O)cc1 ZINC000003207933 194239181 /nfs/dbraw/zinc/23/91/81/194239181.db2.gz GMWIUFFIIAIDGZ-OQKWZONESA-N 0 0 469.563 2.898 50 10 JFCARN Cc1cc(C(=O)CSc2nncs2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003386292 194310684 /nfs/dbraw/zinc/31/06/84/194310684.db2.gz VKISHCRLUCFGGF-UHFFFAOYSA-N 0 0 478.621 2.942 50 10 JFCARN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1 ZINC000003449986 194328547 /nfs/dbraw/zinc/32/85/47/194328547.db2.gz HJZIGHVRLIQTOY-UHFFFAOYSA-N 0 0 454.508 2.915 50 10 JFCARN Cc1cc(C(=O)CSc2nnc(C)n2C)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009111778 194531768 /nfs/dbraw/zinc/53/17/68/194531768.db2.gz NDSQHULISAHIJY-UHFFFAOYSA-N 0 0 489.623 2.527 50 10 JFCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 ZINC000009337325 194698450 /nfs/dbraw/zinc/69/84/50/194698450.db2.gz FWWXVLNXKYFZQL-UHFFFAOYSA-N 0 0 469.563 2.867 50 10 JFCARN CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(N(C)C)cc1 ZINC000012630861 195062796 /nfs/dbraw/zinc/06/27/96/195062796.db2.gz UQZKFUMQMRZEKP-FQEVSTJZSA-N 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CCN(CC)c1nc2ccsc2c(=O)n1CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000033308746 520928102 /nfs/dbraw/zinc/92/81/02/520928102.db2.gz UHTWBXYTPGCXMH-UHFFFAOYSA-N 0 0 455.584 2.662 50 10 JFCARN CCOc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1 ZINC000022735520 521203637 /nfs/dbraw/zinc/20/36/37/521203637.db2.gz LBRFWZDHWUCQIQ-XMMPIXPASA-N 0 0 459.612 2.820 50 10 JFCARN CCOC(=O)C1=C(C)SC(c2c(-c3ccc4c(c3)OCO4)[nH]c3c2c(=O)n(C)c(=O)n3C)C1=O ZINC000046009330 521404826 /nfs/dbraw/zinc/40/48/26/521404826.db2.gz DPULDYRBJSUANT-UHFFFAOYSA-N 0 0 483.502 2.880 50 10 JFCARN CCN1C(=O)/C(=C/c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)o2)SC1=S ZINC000002247000 521513563 /nfs/dbraw/zinc/51/35/63/521513563.db2.gz JHJWKVGTOSEZCB-QINSGFPZSA-N 0 0 479.605 2.874 50 10 JFCARN CCN1CCN(c2nnc(-n3cccc3CN3CCN(c4ccc(OC)cc4)CC3)s2)CC1 ZINC000021880897 521701448 /nfs/dbraw/zinc/70/14/48/521701448.db2.gz YJVUFDVWHYRFRO-UHFFFAOYSA-N 0 0 467.643 2.802 50 10 JFCARN COC(=O)c1cc(-c2ccc(OC)c(OC)c2)sc1NC=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000002270542 521793735 /nfs/dbraw/zinc/79/37/35/521793735.db2.gz VDFZORJNVIKWNL-UHFFFAOYSA-N 0 0 459.480 2.565 50 10 JFCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCNS(=O)(=O)c1ccc(Br)cc1 ZINC000016134638 523264659 /nfs/dbraw/zinc/26/46/59/523264659.db2.gz LJOMEDXZSMRQIH-UHFFFAOYSA-N 0 0 496.427 2.613 50 10 JFCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 ZINC000016134905 523266186 /nfs/dbraw/zinc/26/61/86/523266186.db2.gz FHNFSGHFVPPWCQ-UHFFFAOYSA-N 0 0 463.987 2.890 50 10 JFCARN CCn1c2ccccc2nc(N2CCC[C@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)C2)c1=O ZINC000022592849 523285087 /nfs/dbraw/zinc/28/50/87/523285087.db2.gz SUAGWWUOKNWTAX-FQEVSTJZSA-N 0 0 475.593 2.990 50 10 JFCARN COCCN1C(=O)/C(=C/c2cn(CC(=O)OC)c3ccccc23)C(=O)N(c2ccccc2)C1=O ZINC000033155149 523787155 /nfs/dbraw/zinc/78/71/55/523787155.db2.gz UEJPINBUBPRCNH-ZHZULCJRSA-N 0 0 461.474 2.840 50 10 JFCARN COCCN1C(=O)/C(=C\c2c(NCc3ccc4c(c3)OCO4)nc3ccccn3c2=O)SC1=S ZINC000033384221 523787912 /nfs/dbraw/zinc/78/79/12/523787912.db2.gz FQMUANJHKBTOAX-WOJGMQOQSA-N 0 0 496.570 2.883 50 10 JFCARN CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)N3CCOCC3)ccc21 ZINC000016838400 523865403 /nfs/dbraw/zinc/86/54/03/523865403.db2.gz UDCCKUGLFNSJGL-QHCPKHFHSA-N 0 0 471.001 2.528 50 10 JFCARN CC[C@H](C)N1C(=O)/C(=C\c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)SC1=S ZINC000039716373 523945991 /nfs/dbraw/zinc/94/59/91/523945991.db2.gz QWYFJJCLHNGGPZ-IQGJIOQQSA-N 0 0 485.635 2.704 50 10 JFCARN COc1ccc(N2CCN(C(=O)CCC(=O)N3CCCn4nc(-c5cccn5C)cc43)CC2)cc1 ZINC000021532918 524408931 /nfs/dbraw/zinc/40/89/31/524408931.db2.gz VJGNYLSOGJKRMU-UHFFFAOYSA-N 0 0 476.581 2.763 50 10 JFCARN COc1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCCCC4)cn3C)CC2)cc1 ZINC000008610097 524420021 /nfs/dbraw/zinc/42/00/21/524420021.db2.gz MKEOIMDCBPTIGB-UHFFFAOYSA-N 0 0 460.600 2.561 50 10 JFCARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000008611424 524429479 /nfs/dbraw/zinc/42/94/79/524429479.db2.gz 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Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(N3CCOCC3)nc12 ZINC000033928935 525455706 /nfs/dbraw/zinc/45/57/06/525455706.db2.gz VXFGSFAQCCSZSJ-SFQUDFHCSA-N 0 0 468.560 2.834 50 10 JFCARN O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000020461984 526683869 /nfs/dbraw/zinc/68/38/69/526683869.db2.gz NPIXUMIRJLOTFD-UHFFFAOYSA-N 0 0 475.586 2.521 50 10 JFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000002187692 554083943 /nfs/dbraw/zinc/08/39/43/554083943.db2.gz GYJMRPOWLSJWTA-FOOJEKODSA-N 0 0 490.629 2.930 50 10 JFCARN CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)SC1=S ZINC000002194421 554088324 /nfs/dbraw/zinc/08/83/24/554088324.db2.gz QWYFJJCLHNGGPZ-VMOJBDSFSA-N 0 0 485.635 2.704 50 10 JFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(NCCCO)nc12 ZINC000002244583 554110578 /nfs/dbraw/zinc/11/05/78/554110578.db2.gz LRHUQNWKGZFTKR-WJDWOHSUSA-N 0 0 456.549 2.792 50 10 JFCARN CCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(C)CC2)SC1=S ZINC000002348602 554160201 /nfs/dbraw/zinc/16/02/01/554160201.db2.gz SHWVMMTXZZENGT-ICFOKQHNSA-N 0 0 457.625 2.838 50 10 JFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(NC[C@@H]3CCCO3)nc12 ZINC000002585346 554238234 /nfs/dbraw/zinc/23/82/34/554238234.db2.gz QJRRZEPCNWGRGT-ONWJRXSLSA-N 0 0 486.619 2.974 50 10 JFCARN CCc1nnc(NC(=O)CN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)s1 ZINC000002810943 554360226 /nfs/dbraw/zinc/36/02/26/554360226.db2.gz BGTAAGMXQXGELF-JYRVWZFOSA-N 0 0 450.567 2.958 50 10 JFCARN COc1ccc(/C=C2\SC(=S)N(CC(=O)N(CCO)c3ccccc3)C2=O)cc1OC ZINC000008819432 554704772 /nfs/dbraw/zinc/70/47/72/554704772.db2.gz BBDXHWPENNQFRI-UYRXBGFRSA-N 0 0 458.561 2.931 50 10 JFCARN CC(=O)O[C@@H]1CO[C@@H](Oc2ccc3c(c2)oc(=O)cc3-c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008952770 554836636 /nfs/dbraw/zinc/83/66/36/554836636.db2.gz VSDDSBSJVSEXOW-BPHNFWMXSA-N 0 0 496.468 2.990 50 10 biogenic JFCARN COc1ccc(N2CCN(C3=N[C@H](c4ccccc4OC)n4c(=O)cc(C)nc4N3)CC2)cc1 ZINC000008990125 554851811 /nfs/dbraw/zinc/85/18/11/554851811.db2.gz XAGGHNKYQRBHIF-QHCPKHFHSA-N 0 0 460.538 2.720 50 10 JFCARN O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009086607 554888987 /nfs/dbraw/zinc/88/89/87/554888987.db2.gz XMKNWHXHNPQMSR-UHFFFAOYSA-N 0 0 476.510 2.735 50 10 JFCARN COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3C)CC2)cc1 ZINC000009192195 554964813 /nfs/dbraw/zinc/96/48/13/554964813.db2.gz DJOBJSVVIIGVDJ-UHFFFAOYSA-N 0 0 473.595 2.516 50 10 JFCARN COCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCOC)C1=O ZINC000009216740 554985078 /nfs/dbraw/zinc/98/50/78/554985078.db2.gz BDVSQARLBDRXLB-SSZFMOIBSA-N 0 0 462.597 2.689 50 10 JFCARN COc1ccccc1C(=O)NCC(=O)OCC(=O)c1cc(C)n(-c2ccc3c(c2)OCO3)c1C ZINC000009284279 555056930 /nfs/dbraw/zinc/05/69/30/555056930.db2.gz GBISABPBGGASGI-UHFFFAOYSA-N 0 0 464.474 2.987 50 10 JFCARN O=C(COC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCc2ccccc21 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/nfs/dbraw/zinc/34/73/19/555347319.db2.gz VUHZGWOOZPQQIK-UHFFFAOYSA-N 0 0 469.544 2.937 50 10 JFCARN Nc1nc(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc(-c2ccco2)n1 ZINC000013150240 555355288 /nfs/dbraw/zinc/35/52/88/555355288.db2.gz JXMMKDUFNIFWHG-UHFFFAOYSA-N 0 0 459.553 2.863 50 10 JFCARN COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1O ZINC000019848482 555510190 /nfs/dbraw/zinc/51/01/90/555510190.db2.gz JRTOHKDXBKZGGE-ZDQHKECQSA-N 0 0 452.507 2.716 50 10 JFCARN O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccc2c(c1)OCO2 ZINC000009805908 555518402 /nfs/dbraw/zinc/51/84/02/555518402.db2.gz HCVAGMQHGBWYHD-RGVLZGJSSA-N 0 0 467.503 2.927 50 10 JFCARN CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000009982291 555581904 /nfs/dbraw/zinc/58/19/04/555581904.db2.gz HWJBLRYCLKNRCS-JOCHJYFZSA-N 0 0 455.466 2.935 50 10 JFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(NC[C@@H](O)c3ccccc3)nc12 ZINC000013749458 555608608 /nfs/dbraw/zinc/60/86/08/555608608.db2.gz ZJRCDBOFRPRBOF-FEEIMYBTSA-N 0 0 452.561 2.979 50 10 JFCARN COc1cc2ncn(CCCC(=O)N(C)Cc3ccc(N4CCOCC4)cc3)c(=O)c2cc1OC ZINC000010165802 555638526 /nfs/dbraw/zinc/63/85/26/555638526.db2.gz ZBKAVUMGRSWBFS-UHFFFAOYSA-N 0 0 480.565 2.689 50 10 JFCARN COc1cccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)c1 ZINC000020206176 555697095 /nfs/dbraw/zinc/69/70/95/555697095.db2.gz HGRMEJHVRMVWIX-ATKCCKKESA-N 0 0 484.515 2.536 50 10 JFCARN Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1cc([N+](=O)[O-])ccc1C ZINC000020206430 555697662 /nfs/dbraw/zinc/69/76/62/555697662.db2.gz HEALPKXRQGYQIY-OKIZQULLSA-N 0 0 486.535 2.932 50 10 JFCARN COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)c2C)cc1 ZINC000020207857 555699523 /nfs/dbraw/zinc/69/95/23/555699523.db2.gz OISGWFWCOXMWGZ-YGHDLIBZSA-N 0 0 457.537 2.724 50 10 JFCARN COc1ccc(N(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)Cc2ccccc2)cc1 ZINC000010395185 555705100 /nfs/dbraw/zinc/70/51/00/555705100.db2.gz KHHDDTQEEQJXOU-UHFFFAOYSA-N 0 0 499.571 2.845 50 10 JFCARN C[C@@H](OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000010959413 555748924 /nfs/dbraw/zinc/74/89/24/555748924.db2.gz WBLWRRAOFPEAMA-CYBMUJFWSA-N 0 0 472.453 2.999 50 10 JFCARN CCOC(=O)C1C(CN2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000020283468 555752748 /nfs/dbraw/zinc/75/27/48/555752748.db2.gz BHAHFZGQOUAVSD-QHCPKHFHSA-N 0 0 450.539 2.689 50 10 JFCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCc3ccccn3)CC2)cc1 ZINC000020289371 555760250 /nfs/dbraw/zinc/76/02/50/555760250.db2.gz DROMAFYGSKVGSV-CYFREDJKSA-N 0 0 493.633 2.836 50 10 JFCARN N=C1/C(=C\c2ccc(OC(=O)c3ccccc3F)cc2)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000020356666 555786877 /nfs/dbraw/zinc/78/68/77/555786877.db2.gz VUODHYPELXHEDT-DIZYVDBLSA-N 0 0 479.493 2.954 50 10 JFCARN COc1ccc([C@@H]2CC(=O)NC(NC(=O)c3ccc(Br)cc3)=N2)c(OC)c1OC ZINC000020530872 555798211 /nfs/dbraw/zinc/79/82/11/555798211.db2.gz 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