smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NN1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3)C2=O)SC1=S)c1ccncc1 ZINC000001090172 194022018 /nfs/dbraw/zinc/02/20/18/194022018.db2.gz NLUQMCXWEPTESY-VXPUYCOJSA-N 0 0 472.551 3.545 50 10 JHCARN CC(C)Nc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O ZINC000001246573 194079227 /nfs/dbraw/zinc/07/92/27/194079227.db2.gz WFSZDCJAKFYRAN-JXAWBTAJSA-N 0 0 450.589 3.959 50 10 JHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NC[C@H]2CCCO2)SC(=S)N1Cc1ccccc1 ZINC000001302920 194082874 /nfs/dbraw/zinc/08/28/74/194082874.db2.gz DCZHYLAWJRAVER-MCRQTXEHSA-N 0 0 478.599 3.687 50 10 JHCARN CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000001829737 194147656 /nfs/dbraw/zinc/14/76/56/194147656.db2.gz KYNALSARYXNPCY-BOPFTXTBSA-N 0 0 459.505 3.548 50 10 JHCARN COC(=O)C1=C(C(=O)OC)SC(=C2c3cc(OC)ccc3N(C(C)=O)C(C)(C)C2=S)S1 ZINC000004182169 194383539 /nfs/dbraw/zinc/38/35/39/194383539.db2.gz LOSMOYMLUCAEGQ-UHFFFAOYSA-N 0 0 479.601 3.916 50 10 JHCARN CCc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cccc3nonc32)cc1 ZINC000009837873 194987754 /nfs/dbraw/zinc/98/77/54/194987754.db2.gz JTOKUBYTXFQLKE-UHFFFAOYSA-N 0 0 450.520 3.928 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)c4ccc(F)cc4)c([N+](=O)[O-])c3)CC2)cc1 ZINC000020663622 195197086 /nfs/dbraw/zinc/19/70/86/195197086.db2.gz XLCDNHVMRYBKFV-UHFFFAOYSA-N 0 0 499.520 3.538 50 10 JHCARN COc1ccc(N2CCN(c3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3[N+](=O)[O-])CC2)cc1 ZINC000020738988 195214223 /nfs/dbraw/zinc/21/42/23/195214223.db2.gz UOWJVFKDOJGQDT-NHCUHLMSSA-N 0 0 464.522 3.610 50 10 JHCARN COc1cccc([C@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1O ZINC000020898525 195240395 /nfs/dbraw/zinc/24/03/95/195240395.db2.gz AVIXYXXUPANJAW-JOCHJYFZSA-N 0 0 480.524 3.924 50 10 JHCARN COc1ccc(N2CCN(C(=O)CSc3nc4ccsc4c(=O)n3CC(C)C)CC2)cc1 ZINC000057426277 195340568 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HTSCBNHKYZPFAJ-JCMHNJIXSA-N 0 0 482.508 3.552 50 10 JHCARN CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@@H](C)C2)SC1=S ZINC000016700516 523944701 /nfs/dbraw/zinc/94/47/01/523944701.db2.gz JTSOONOKRIUKBG-AYWKUQIJSA-N 0 0 472.636 3.616 50 10 JHCARN COCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O ZINC000016805148 523967264 /nfs/dbraw/zinc/96/72/64/523967264.db2.gz SYJUUXSKQZWNAL-UYRXBGFRSA-N 0 0 480.615 3.771 50 10 JHCARN COc1ccc(N2CCN(C(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000016156426 524410398 /nfs/dbraw/zinc/41/03/98/524410398.db2.gz KOOCERIPIADQCS-UHFFFAOYSA-N 0 0 497.592 3.687 50 10 JHCARN COc1ccc(N2CCN(c3ccc(-c4ccc(C)c(S(=O)(=O)N5CCCC5)c4)nn3)CC2)cc1 ZINC000065009202 524436293 /nfs/dbraw/zinc/43/62/93/524436293.db2.gz DTSLSDYQCHRPGV-UHFFFAOYSA-N 0 0 493.633 3.572 50 10 JHCARN Cc1ccccc1-c1c2c(c3n1-c1ccccc1N[C@@H]3c1cccc(O)c1O)n(C)c(=O)n(C)c2=O ZINC000021659078 525002150 /nfs/dbraw/zinc/00/21/50/525002150.db2.gz SPSPQEZHLNPZPU-JOCHJYFZSA-N 0 0 480.524 3.929 50 10 JHCARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4)c(Cl)c3)C(=N)N21 ZINC000020206274 525099994 /nfs/dbraw/zinc/09/99/94/525099994.db2.gz YLOSLWFBUAWDLJ-UJADIJFVSA-N 0 0 474.951 3.540 50 10 JHCARN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=N)S1 ZINC000020207827 525100019 /nfs/dbraw/zinc/10/00/19/525100019.db2.gz IZVVIXOZDFBSCK-LMFUVNESSA-N 0 0 469.331 3.875 50 10 JHCARN Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccc(N4CCOCC4)cc3)cc2)cc1 ZINC000016134677 525498884 /nfs/dbraw/zinc/49/88/84/525498884.db2.gz ZUJDFPUCAUFWMT-UHFFFAOYSA-N 0 0 493.629 3.929 50 10 JHCARN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@@H](C(=O)c2ccccn2)[C@@]12c1ccccc1NC2=O ZINC000043729133 525510682 /nfs/dbraw/zinc/51/06/82/525510682.db2.gz LZBVGPLDMASHQE-WWQFTLRMSA-N 0 0 465.509 3.652 50 10 JHCARN Cc1ccc(-c2nc(Cn3cc(C=C4C(=O)N(C)C(=S)N(C)C4=O)c4ccccc43)no2)cc1 ZINC000027570744 525815906 /nfs/dbraw/zinc/81/59/06/525815906.db2.gz DRDZGOPSXVIXLE-UHFFFAOYSA-N 0 0 471.542 3.647 50 10 JHCARN Cc1c(NS(=O)(=O)c2ccc(/N=N/N3CCCCC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000006115943 525872868 /nfs/dbraw/zinc/87/28/68/525872868.db2.gz UUPMLYPNOYPCTE-WJTDDFOZSA-N 0 0 454.556 3.770 50 10 JHCARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)c(C)n1-c1ccccc1Cl ZINC000020356681 526089311 /nfs/dbraw/zinc/08/93/11/526089311.db2.gz GZXWSGMHWQABSW-FAXLCBLLSA-N 0 0 468.970 3.656 50 10 JHCARN Cc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000020208147 526091904 /nfs/dbraw/zinc/09/19/04/526091904.db2.gz OKRUBMIXHNAKJI-ODXNEQJUSA-N 0 0 469.592 3.839 50 10 JHCARN N=C1/C(=C\c2ccc(OC(=O)c3ccccc3)cc2)C(=O)N=C2SC(N3CCCCC3)=NN21 ZINC000020356507 526838169 /nfs/dbraw/zinc/83/81/69/526838169.db2.gz FCJUPJFERIGGRH-QOSYYJRFSA-N 0 0 459.531 3.968 50 10 JHCARN O=C1c2ccccc2C(=O)C12[C@@H]1C(=O)N(c3ccc(Oc4ccccc4)cc3)C(=O)[C@H]1[C@H]1CCCN12 ZINC000008498158 527129179 /nfs/dbraw/zinc/12/91/79/527129179.db2.gz JQFKTQNTCKOMTK-SGNDLWITSA-N 0 0 478.504 3.881 50 10 JHCARN O=C1N=C(N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)S/C1=C/c1ccccc1 ZINC000000941222 553876718 /nfs/dbraw/zinc/87/67/18/553876718.db2.gz CKLVTQYQUQHUQU-VBGLAJCLSA-N 0 0 460.584 3.945 50 10 JHCARN COc1cc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)ccc1OCc1ccccc1 ZINC000002375518 554173094 /nfs/dbraw/zinc/17/30/94/554173094.db2.gz RVXVTFZGWSCFLZ-RONKMWSCSA-N 0 0 475.613 3.663 50 10 JHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N21 ZINC000002404099 554187404 /nfs/dbraw/zinc/18/74/04/554187404.db2.gz WKTXWPNXJGTXFN-QPXUXIHVSA-N 0 0 488.540 3.626 50 10 JHCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000002932060 554411955 /nfs/dbraw/zinc/41/19/55/554411955.db2.gz XIINWLNJLCEDSW-UHFFFAOYSA-N 0 0 492.307 3.700 50 10 JHCARN COc1cccc(/C=C2\SC(=S)N(CCC(=O)Nc3nnc(CC(C)C)s3)C2=O)c1 ZINC000006190530 554516589 /nfs/dbraw/zinc/51/65/89/554516589.db2.gz RZZGHCGOGZTYOL-PTNGSMBKSA-N 0 0 462.622 3.975 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@@H]3c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000008424490 554579457 /nfs/dbraw/zinc/57/94/57/554579457.db2.gz ATTNVRVIUGFYAF-BHIFYINESA-N 0 0 482.448 3.598 50 10 JHCARN COc1cc2c(cc1OC)N(C(C)=O)[C@](C)(OC(C)=O)N1c3cc4c(cc3CC[C@H]21)OCO4 ZINC000008453511 554599293 /nfs/dbraw/zinc/59/92/93/554599293.db2.gz LWYBAEZAWAZUJM-OSPHWJPCSA-N 0 0 454.479 3.530 50 10 JHCARN COc1ccc(N2CCN(c3nc4ccc(C(=O)c5ccccc5)cc4n4cnnc34)CC2)cc1 ZINC000008594999 554602787 /nfs/dbraw/zinc/60/27/87/554602787.db2.gz BLNSFYAKGVSZIO-UHFFFAOYSA-N 0 0 464.529 3.844 50 10 JHCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000008772088 554671829 /nfs/dbraw/zinc/67/18/29/554671829.db2.gz OHTUEZHHJSLYBA-LHFDLFKZSA-N 0 0 480.615 3.840 50 10 JHCARN CC(C)CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NCCCn2ccnc2)SC1=S ZINC000008857997 554754602 /nfs/dbraw/zinc/75/46/02/554754602.db2.gz CHIQBNCJWKEMMD-JXAWBTAJSA-N 0 0 482.635 3.641 50 10 JHCARN CCNc1nc2nnc(S[C@H](C)C(=O)c3ccc(Br)cc3)n2c(NCC)n1 ZINC000008871573 554767395 /nfs/dbraw/zinc/76/73/95/554767395.db2.gz JACUBUXJIKJPRL-SNVBAGLBSA-N 0 0 450.366 3.509 50 10 JHCARN C[C@@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)C1 ZINC000009070411 554886215 /nfs/dbraw/zinc/88/62/15/554886215.db2.gz UICGYMWJRHNAJH-ZRLWLDIDSA-N 0 0 484.647 3.557 50 10 JHCARN COC(=O)c1ccc(NC(=O)CCN2C(=O)S/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000009127274 554922097 /nfs/dbraw/zinc/92/20/97/554922097.db2.gz ZPQWBQFZQSHVRP-XMHGGMMESA-N 0 0 453.520 3.604 50 10 JHCARN O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009215645 554983434 /nfs/dbraw/zinc/98/34/34/554983434.db2.gz ZMFHIAHZNDDXHL-ZHZULCJRSA-N 0 0 496.639 3.813 50 10 JHCARN Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(C)n1-c1cc(Cl)ccc1C ZINC000009264951 555040344 /nfs/dbraw/zinc/04/03/44/555040344.db2.gz SXAWRVPSMHQEDF-RGVLZGJSSA-N 0 0 473.982 3.951 50 10 JHCARN CCOCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000009332131 555101419 /nfs/dbraw/zinc/10/14/19/555101419.db2.gz PCCDMSHXXOPQAM-CYVLTUHYSA-N 0 0 480.615 3.934 50 10 JHCARN Cc1c(NC(=O)CCN2C(=O)/C(=C\c3cccs3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000009404767 555163350 /nfs/dbraw/zinc/16/33/50/555163350.db2.gz WOUUDULSOCHBGJ-GHRIWEEISA-N 0 0 484.628 3.776 50 10 JHCARN CCCN(CCC)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCOCC)C1=O ZINC000009457904 555226708 /nfs/dbraw/zinc/22/67/08/555226708.db2.gz VTUAKPJPXMLEIJ-VLGSPTGOSA-N 0 0 474.652 3.949 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@H](CCc3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009471117 555254635 /nfs/dbraw/zinc/25/46/35/555254635.db2.gz XLPKABMTOSMYDO-OAQYLSRUSA-N 0 0 459.502 3.559 50 10 JHCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N2CCc3ccccc32)cc1 ZINC000009526974 555320588 /nfs/dbraw/zinc/32/05/88/555320588.db2.gz GIXHQFJXHNAKOF-XMMPIXPASA-N 0 0 479.602 3.606 50 10 JHCARN CC1=NN(c2ccccc2)C(=O)/C1=c1/s/c(=C2/Sc3ccccc3N2C)c(=O)n1-c1ccccc1 ZINC000013306946 555375350 /nfs/dbraw/zinc/37/53/50/555375350.db2.gz LXHUIBMWEWKPCT-FLPXOHCLSA-N 0 0 496.617 3.780 50 10 JHCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1 ZINC000009672206 555393500 /nfs/dbraw/zinc/39/35/00/555393500.db2.gz PZZGWNPGIUEEQG-UHFFFAOYSA-N 0 0 478.574 3.964 50 10 JHCARN Cn1c2c(c(-c3ccc(Cl)cc3)n3c2[C@@H](c2ccc(O)c(O)c2)OCC3(C)C)c(=O)n(C)c1=O ZINC000013575437 555514035 /nfs/dbraw/zinc/51/40/35/555514035.db2.gz XGMCBYABXRUNEW-JOCHJYFZSA-N 0 0 481.936 3.625 50 10 JHCARN COc1ccc(N2CCN(c3nc(Cl)nc(NCCc4ccc(OC)c(OC)c4)n3)CC2)cc1 ZINC000009805192 555517006 /nfs/dbraw/zinc/51/70/06/555517006.db2.gz QKYMPWYGNSDLEW-UHFFFAOYSA-N 0 0 484.988 3.532 50 10 JHCARN CC(=O)Nc1cccc(NC=C2C(=O)N(c3ccc(I)cc3)N=C2C)c1 ZINC000013615049 555535946 /nfs/dbraw/zinc/53/59/46/555535946.db2.gz VLLRRDWGXPYGJE-WQRHYEAKSA-N 0 0 460.275 3.968 50 10 JHCARN C[C@@H](OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)N1CCc2ccccc21 ZINC000009834417 555538466 /nfs/dbraw/zinc/53/84/66/555538466.db2.gz NUZXRULKFVMUJH-CQSZACIVSA-N 0 0 470.437 3.505 50 10 JHCARN O=C(/C=C/[C@H]1CC=CCC1)Oc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000013800505 555621126 /nfs/dbraw/zinc/62/11/26/555621126.db2.gz IMPCYPFETZEDOE-DKFVQEJFSA-N 0 0 489.640 3.893 50 10 JHCARN COc1ccc(N2CCN(c3ncc4c(n3)C[C@H](c3ccc(OC)c(OC)c3)CC4=O)CC2)cc1 ZINC000010156589 555637918 /nfs/dbraw/zinc/63/79/18/555637918.db2.gz FBLGWQHBJTWALU-IBGZPJMESA-N 0 0 474.561 3.742 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3cc4cccnc4n(Cc4ccccc4F)c3=O)CC2)cc1 ZINC000010188137 555644748 /nfs/dbraw/zinc/64/47/48/555644748.db2.gz XSPYOASCJURZFR-UHFFFAOYSA-N 0 0 472.520 3.555 50 10 JHCARN Cc1ccc(COc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2Cl)cc1 ZINC000020206301 555697262 /nfs/dbraw/zinc/69/72/62/555697262.db2.gz BLFIPLRKHLDFDT-WUVMMTAUSA-N 0 0 488.978 3.849 50 10 JHCARN 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556042460 /nfs/dbraw/zinc/04/24/60/556042460.db2.gz CGCVJIALGRKASS-UHFFFAOYSA-N 0 0 469.636 3.715 50 10 JHCARN CCC(NCCCN1CCOCC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000015930720 556070121 /nfs/dbraw/zinc/07/01/21/556070121.db2.gz DMCVTPAOJQUFDF-SAPNQHFASA-N 0 0 467.517 3.537 50 10 JHCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CSc2nncn2-c2ccccc2F)cc1 ZINC000012589880 556086295 /nfs/dbraw/zinc/08/62/95/556086295.db2.gz GFTFFHJJIBZKEE-HXUWFJFHSA-N 0 0 469.586 3.772 50 10 JHCARN O=C1c2ccccc2C(=O)c2c(O)c(-c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)cc(O)c21 ZINC000012655867 556099067 /nfs/dbraw/zinc/09/90/67/556099067.db2.gz MGZDNCWJINYJFH-UHFFFAOYSA-N 0 0 478.412 3.727 50 10 biogenic JHCARN COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@@H]3c3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000018107122 556288485 /nfs/dbraw/zinc/28/84/85/556288485.db2.gz WCCKDZFDMXUZSR-XPWALMASSA-N 0 0 467.477 3.699 50 10 JHCARN Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)cc1 ZINC000018123003 556291111 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COc1ccc(N2CCN(C(=O)c3ccccc3N(C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000002853058 194166460 /nfs/dbraw/zinc/16/64/60/194166460.db2.gz CTHBTSPZNIYRPT-UHFFFAOYSA-N 0 0 479.602 3.791 50 10 JHCARN CN1C(=O)C(=Cc2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)C(=O)N(C)C1=O ZINC000003097195 194225391 /nfs/dbraw/zinc/22/53/91/194225391.db2.gz PAJMEQSDMBGLRI-UHFFFAOYSA-N 0 0 499.486 3.698 50 10 JHCARN COc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(OC(F)F)cc3)SC2=S)cc1OC ZINC000003264092 194256138 /nfs/dbraw/zinc/25/61/38/194256138.db2.gz WELDFYZDOMCWMQ-SXGWCWSVSA-N 0 0 466.487 3.851 50 10 JHCARN CCOC(=O)c1ccc(N2C(=N)S/C(=C\c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000004083393 194376199 /nfs/dbraw/zinc/37/61/99/194376199.db2.gz DPMURDQHXBKNCK-AQAUNXFGSA-N 0 0 495.561 3.579 50 10 JHCARN COc1ccc(-c2c3c(c4n2-c2ccccc2N[C@H]4c2ccc(O)cc2O)n(C)c(=O)n(C)c3=O)cc1 ZINC000008587542 194457179 /nfs/dbraw/zinc/45/71/79/194457179.db2.gz SOMBHLHHBAFCMC-QHCPKHFHSA-N 0 0 496.523 3.630 50 10 JHCARN Cc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C)n1-c1ccc(F)cc1 ZINC000009439195 194784812 /nfs/dbraw/zinc/78/48/12/194784812.db2.gz NFHMRCLJWHYECB-UHFFFAOYSA-N 0 0 487.553 3.587 50 10 JHCARN O=C(/C=C/c1cnn(Cc2ccccc2)c1)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 ZINC000009864780 195003243 /nfs/dbraw/zinc/00/32/43/195003243.db2.gz WRJGMOHDUOPRCH-AKNQKSQZSA-N 0 0 456.546 3.751 50 10 JHCARN COc1ccc(N2CCN(C(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)CC2)cc1 ZINC000009871482 195006357 /nfs/dbraw/zinc/00/63/57/195006357.db2.gz FWWYNDVIRSDQII-UHFFFAOYSA-N 0 0 466.588 3.544 50 10 JHCARN COC(=O)C1=C(C(=O)OC)SC(=C2c3cccc(OC)c3N(C(C)=O)C(C)(C)C2=S)S1 ZINC000009926595 195024726 /nfs/dbraw/zinc/02/47/26/195024726.db2.gz ZYVDPJYPOAMEFO-UHFFFAOYSA-N 0 0 479.601 3.916 50 10 JHCARN CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(C2CCCC2)C1=O ZINC000033364227 519898491 /nfs/dbraw/zinc/89/84/91/519898491.db2.gz QNSVPCFXNTYNPF-NBVRZTHBSA-N 0 0 472.636 3.985 50 10 JHCARN CCOc1ccc(Br)cc1S(=O)(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000012522517 520863936 /nfs/dbraw/zinc/86/39/36/520863936.db2.gz XJMHSNVLRHCIDN-UHFFFAOYSA-N 0 0 469.401 3.505 50 10 JHCARN CCN(CC)c1ccc(CN(C(=O)c2cc(=O)c3ccc(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000008846088 520889541 /nfs/dbraw/zinc/88/95/41/520889541.db2.gz OLDKHEVIBKSZIF-NRFANRHFSA-N 0 0 482.602 3.777 50 10 JHCARN CC1CCN(S(=O)(=O)c2ccc3c(ccn3CCC(=O)NCc3ccc(N(C)C)cc3)c2)CC1 ZINC000008593323 521034361 /nfs/dbraw/zinc/03/43/61/521034361.db2.gz SVVSDYZNLJHRCQ-UHFFFAOYSA-N 0 0 482.650 3.834 50 10 JHCARN CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)NC(C)C)cc3)C(C(=O)OC)=C2C)cc1 ZINC000033332646 521035185 /nfs/dbraw/zinc/03/51/85/521035185.db2.gz SIEDJIAESRCITI-HZHRSRAPSA-N 0 0 478.545 3.866 50 10 JHCARN CN(C)c1ccc(CNC(=O)CCCN2c3cc(-c4cn(C)c5ccccc45)nn3CCC2=O)cc1 ZINC000008609347 522187025 /nfs/dbraw/zinc/18/70/25/522187025.db2.gz SBNQCCUYULLXAI-UHFFFAOYSA-N 0 0 484.604 3.941 50 10 JHCARN CC[C@@H](Oc1ccc(=O)n(-c2cc(Cl)ccc2C)n1)C(=O)NCc1ccc(N(C)C)cc1 ZINC000033125553 523037995 /nfs/dbraw/zinc/03/79/95/523037995.db2.gz DNORHPYBVJUAHI-OAQYLSRUSA-N 0 0 454.958 3.734 50 10 JHCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000024875608 523081533 /nfs/dbraw/zinc/08/15/33/523081533.db2.gz WBZKUJJYUSDODS-UHFFFAOYSA-N 0 0 494.617 3.791 50 10 JHCARN COCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3C)C2=O)SC1=S ZINC000016730528 523273255 /nfs/dbraw/zinc/27/32/55/523273255.db2.gz GUODJAPOEWKNHQ-MRCUWXFGSA-N 0 0 481.599 3.588 50 10 JHCARN COc1ccc(C(O)=C2C3(C(=O)c4ccccc4C3=O)N3CCC[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000020410693 523775623 /nfs/dbraw/zinc/77/56/23/523775623.db2.gz JQYCMTTZYLBTFV-PEGYQXGSSA-N 0 0 492.531 3.680 50 10 biogenic JHCARN COCCN1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S ZINC000016805835 523785779 /nfs/dbraw/zinc/78/57/79/523785779.db2.gz GUVGJYYDSLKDGR-RGEXLXHISA-N 0 0 480.615 3.505 50 10 JHCARN COCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3c(C)cccc3C)C2=O)SC1=S ZINC000016730860 523787378 /nfs/dbraw/zinc/78/73/78/523787378.db2.gz 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JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]23)cc1 ZINC000018180942 525861250 /nfs/dbraw/zinc/86/12/50/525861250.db2.gz YGYAITKGVIYKEA-VJBWXMMDSA-N 0 0 496.475 3.907 50 10 JHCARN Cc1cc(C(=O)Cn2c(=O)c3ccc(C(F)(F)F)nc3n(C)c2=O)c(C)n1-c1ccc(C)cc1 ZINC000012522912 526215930 /nfs/dbraw/zinc/21/59/30/526215930.db2.gz YSYSWAYVTCDWCQ-UHFFFAOYSA-N 0 0 470.451 3.713 50 10 JHCARN Cc1cc(C(=O)Cn2c(=O)c3ccc(C(F)(F)F)nc3n(C)c2=O)c(C)n1-c1ccc(C)c(F)c1 ZINC000012522913 526216259 /nfs/dbraw/zinc/21/62/59/526216259.db2.gz FKLGOVCBCRGKNW-UHFFFAOYSA-N 0 0 488.441 3.852 50 10 JHCARN O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000008878794 526908832 /nfs/dbraw/zinc/90/88/32/526908832.db2.gz FYACGHMGOWFWSQ-UHFFFAOYSA-N 0 0 455.466 3.511 50 10 JHCARN O=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000000665330 553741649 /nfs/dbraw/zinc/74/16/49/553741649.db2.gz UHOXNXNFRYYRMP-UHFFFAOYSA-N 0 0 451.729 3.596 50 10 JHCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000002075562 554024164 /nfs/dbraw/zinc/02/41/64/554024164.db2.gz UNEUHONDHJCLEF-CAZPATRMSA-N 0 0 475.614 3.645 50 10 JHCARN CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCc2ccccc2)C1=O ZINC000002376228 554173744 /nfs/dbraw/zinc/17/37/44/554173744.db2.gz MKQCXWSHTZSGNN-SDXDJHTJSA-N 0 0 450.589 3.960 50 10 JHCARN CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1C ZINC000002637714 554258121 /nfs/dbraw/zinc/25/81/21/554258121.db2.gz NTXZJTHSRPLOCI-UHFFFAOYSA-N 0 0 466.490 3.984 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000002661948 554275295 /nfs/dbraw/zinc/27/52/95/554275295.db2.gz XYOURNCBVCHDQR-UHFFFAOYSA-N 0 0 460.458 3.723 50 10 JHCARN CC[C@H](C)N1C(=O)/C(=C2\c3ccccc3N(CC(=O)NCCc3ccccc3)C2=O)SC1=S ZINC000002695633 554292596 /nfs/dbraw/zinc/29/25/96/554292596.db2.gz UYFSWTBCISEURS-XGNMISCSSA-N 0 0 479.627 3.762 50 10 JHCARN CC[C@H](C)N1C(=O)/C(=C2\c3ccccc3N(CC(=O)NCc3ccccc3)C2=O)SC1=S ZINC000002695988 554292598 /nfs/dbraw/zinc/29/25/98/554292598.db2.gz PZIWTKJSEYKRMU-ANNUQZOISA-N 0 0 465.600 3.720 50 10 JHCARN COc1ccc(O)c([C@@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1 ZINC000008587497 554601620 /nfs/dbraw/zinc/60/16/20/554601620.db2.gz GCESJZLMYRIZML-QHCPKHFHSA-N 0 0 480.524 3.924 50 10 aggregator JHCARN COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(O)c3)C2=O)cc1 ZINC000008819526 554704948 /nfs/dbraw/zinc/70/49/48/554704948.db2.gz FGTPKVPOECTNNH-PDGQHHTCSA-N 0 0 456.545 3.799 50 10 JHCARN COc1ccc(-n2c(C)cc(C(=O)COC(=O)Cn3cc(C(F)(F)F)ccc3=O)c2C)cc1 ZINC000009284383 555057123 /nfs/dbraw/zinc/05/71/23/555057123.db2.gz UIJMLAWOILJHQB-UHFFFAOYSA-N 0 0 462.424 3.709 50 10 JHCARN CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(c1ccc2c(c1)OCO2)C3 ZINC000009344661 555110081 /nfs/dbraw/zinc/11/00/81/555110081.db2.gz WRQVDCNOXYUFFL-UHFFFAOYSA-N 0 0 451.475 3.991 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009417910 555185324 /nfs/dbraw/zinc/18/53/24/555185324.db2.gz CCEUBRDOWTWWDA-SANMLTNESA-N 0 0 459.502 3.781 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009417907 555185328 /nfs/dbraw/zinc/18/53/28/555185328.db2.gz CCEUBRDOWTWWDA-AREMUKBSSA-N 0 0 459.502 3.781 50 10 JHCARN O=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)NCCN1C(=O)CSC1=S ZINC000013146427 555345866 /nfs/dbraw/zinc/34/58/66/555345866.db2.gz VPDWZHZJPUKHSB-UHFFFAOYSA-N 0 0 482.505 3.506 50 10 JHCARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009562067 555361532 /nfs/dbraw/zinc/36/15/32/555361532.db2.gz GBAZSGNCSQUTKE-UHFFFAOYSA-N 0 0 464.817 3.819 50 10 JHCARN COc1ccc(N2CCN(C(=O)[C@H](Cc3ccccc3)N3Cc4ccccc4C3=O)CC2)cc1 ZINC000013366259 555389153 /nfs/dbraw/zinc/38/91/53/555389153.db2.gz LSBOWTDLNFQCQT-SANMLTNESA-N 0 0 455.558 3.611 50 10 JHCARN C[C@H](OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)N(C)c1ccccc1 ZINC000009834410 555538178 /nfs/dbraw/zinc/53/81/78/555538178.db2.gz BIOKDDUEKGHHFO-AWEZNQCLSA-N 0 0 458.426 3.579 50 10 JHCARN CCn1c(C(=O)N2CCC[C@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)C2)cc2sccc21 ZINC000009847730 555549451 /nfs/dbraw/zinc/54/94/51/555549451.db2.gz XJKVVQMZXQQYMH-IBGZPJMESA-N 0 0 480.634 3.932 50 10 JHCARN CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(-c3cc(C(=O)OC)cc(C(=O)OC)c3)c2C)n1 ZINC000013930242 555648246 /nfs/dbraw/zinc/64/82/46/555648246.db2.gz LXWVBPLGECVXEN-UHFFFAOYSA-N 0 0 497.573 3.678 50 10 JHCARN COc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2cccs2)c1O ZINC000010233937 555658926 /nfs/dbraw/zinc/65/89/26/555658926.db2.gz LFNUWAIDFHDDQM-GOSISDBHSA-N 0 0 471.560 3.825 50 10 JHCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccc(C)cc4)cc3)C(=N)N21 ZINC000020206702 555697599 /nfs/dbraw/zinc/69/75/99/555697599.db2.gz CUQPVRGXZQMIQO-BIWIXZEJSA-N 0 0 468.560 3.585 50 10 JHCARN Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)c(C)n1-c1ccc(C)cc1 ZINC000020207382 555698664 /nfs/dbraw/zinc/69/86/64/555698664.db2.gz LOXPNIJPMDYERO-OOEDSJJISA-N 0 0 469.592 3.802 50 10 JHCARN Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)c(C)n1-c1ccccc1F ZINC000020207448 555698985 /nfs/dbraw/zinc/69/89/85/555698985.db2.gz RQTJOFPABYBXCM-IQGAPNPZSA-N 0 0 473.555 3.633 50 10 JHCARN CCOc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCc1cccc(C)c1 ZINC000020207789 555699551 /nfs/dbraw/zinc/69/95/51/555699551.db2.gz CPLACAHRTILQTF-PUYZJMEQSA-N 0 0 498.586 3.594 50 10 JHCARN CCOc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(S(=O)(=O)CC)SC4=NC3=O)c2C)cc1 ZINC000020208571 555700746 /nfs/dbraw/zinc/70/07/46/555700746.db2.gz LSUFLJVFFAFBKO-VKGGKSIRSA-N 0 0 485.591 3.504 50 10 JHCARN CCOC(=O)c1cc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n(-c2ccccc2)c1C ZINC000015024016 555864711 /nfs/dbraw/zinc/86/47/11/555864711.db2.gz WSMUZLBETOISNX-UHFFFAOYSA-N 0 0 454.548 3.650 50 10 JHCARN Cc1ccc(-c2cc(C(=O)N(Cc3ccc(N(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 ZINC000011917521 555868664 /nfs/dbraw/zinc/86/86/64/555868664.db2.gz GHOMKMJMBBMHNA-OAQYLSRUSA-N 0 0 453.564 3.546 50 10 JHCARN COc1ccccc1OCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 ZINC000022665535 555941773 /nfs/dbraw/zinc/94/17/73/555941773.db2.gz NDSOJMBVNIXDOM-SANMLTNESA-N 0 0 488.632 3.820 50 10 JHCARN CN(C)c1ccc([C@@H](CNC(=O)COc2ccccc2F)N2CCN(c3ccccc3)CC2)cc1 ZINC000022665507 555941861 /nfs/dbraw/zinc/94/18/61/555941861.db2.gz OVCLZKXVTQHBPW-AREMUKBSSA-N 0 0 476.596 3.950 50 10 JHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 ZINC000012534161 556006358 /nfs/dbraw/zinc/00/63/58/556006358.db2.gz CMTGQUPCRTVOJC-UHFFFAOYSA-N 0 0 485.650 3.749 50 10 JHCARN CCN(CC)c1ccc(CN(C(=O)c2cc(=O)c3cc(C)ccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000015831158 556017349 /nfs/dbraw/zinc/01/73/49/556017349.db2.gz PHIKQQLAJVKJIP-OAQYLSRUSA-N 0 0 482.602 3.777 50 10 JHCARN Cn1c2c(c(-c3ccc(F)cc3)n3c2[C@H](c2ccc(O)c(O)c2)Oc2ccccc2-3)c(=O)n(C)c1=O ZINC000015859005 556028206 /nfs/dbraw/zinc/02/82/06/556028206.db2.gz COKSGVURJQHBBL-VWLOTQADSA-N 0 0 485.471 3.727 50 10 JHCARN Cc1ccc(-n2nnnc2SCC(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)c(C)c1 ZINC000012586683 556084013 /nfs/dbraw/zinc/08/40/13/556084013.db2.gz CFROAVASNIBLHC-QFIPXVFZSA-N 0 0 480.638 3.645 50 10 JHCARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)ccc2O)N3)C1 ZINC000016185257 556128066 /nfs/dbraw/zinc/12/80/66/556128066.db2.gz BHBAZUZASBSVAX-OAHLLOKOSA-N 0 0 452.330 3.585 50 10 JHCARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(F)c2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914903 556179414 /nfs/dbraw/zinc/17/94/14/556179414.db2.gz SLSJAPZULGQWRP-SANMLTNESA-N 0 0 482.625 3.734 50 10 JHCARN COc1ccc(N2CCN([C@H](CNC(=O)c3ccc(F)cc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953865 556184801 /nfs/dbraw/zinc/18/48/01/556184801.db2.gz DGCIUTMNHPAHTH-XMMPIXPASA-N 0 0 477.536 3.856 50 10 JHCARN COc1ccc(N2CCN([C@@H](CNS(=O)(=O)c3ccc(Cl)cc3)c3ccco3)CC2)cc1 ZINC000016953901 556185149 /nfs/dbraw/zinc/18/51/49/556185149.db2.gz IYNBHBCRLFZTRW-QFIPXVFZSA-N 0 0 475.998 3.783 50 10 JHCARN COC(=O)c1ccc([C@H](c2cc3c(cc2O)OCO3)N2CCN(c3ccccc3F)CC2)cc1 ZINC000025571492 556221502 /nfs/dbraw/zinc/22/15/02/556221502.db2.gz UXKARFCEEFYOOP-RUZDIDTESA-N 0 0 464.493 3.958 50 10 JHCARN CCOCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000026531860 556255753 /nfs/dbraw/zinc/25/57/53/556255753.db2.gz FFOALXMQEAQQJL-LRHUTULQSA-N 0 0 486.663 3.805 50 10 JHCARN NC(=O)C1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)S2)CC1 ZINC000027020498 556270774 /nfs/dbraw/zinc/27/07/74/556270774.db2.gz BWEXAIGVJXKQOA-QNGOZBTKSA-N 0 0 457.559 3.707 50 10 JHCARN O=C1c2ccccc2C(=O)C12O[C@@H](C=Cc1ccccc1)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000018181113 556299445 /nfs/dbraw/zinc/29/94/45/556299445.db2.gz YRZXQCGDZQBCQW-FGAOFWEESA-N 0 0 467.452 3.862 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]23)cc1 ZINC000018180779 556299465 /nfs/dbraw/zinc/29/94/65/556299465.db2.gz YZLMQFDOSNTTNR-SGNDLWITSA-N 0 0 465.505 3.728 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)cc1 ZINC000018181628 556299798 /nfs/dbraw/zinc/29/97/98/556299798.db2.gz FOSKOAPDTTZQEB-FKBYEOEOSA-N 0 0 455.441 3.829 50 10 JHCARN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018205615 556309752 /nfs/dbraw/zinc/30/97/52/556309752.db2.gz CDYCBOBSXDNMEZ-ZRBLBEILSA-N 0 0 458.474 3.712 50 10 JHCARN Cc1cc(C(=O)CN(C)S(=O)(=O)c2c(C)noc2C)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000019296504 556338136 /nfs/dbraw/zinc/33/81/36/556338136.db2.gz WRGJSANCRJNQCP-UHFFFAOYSA-N 0 0 467.494 3.804 50 10 JHCARN Cc1cc(C(=O)CN(Cc2ccc(F)cc2)C2CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000008707014 569594678 /nfs/dbraw/zinc/59/46/78/569594678.db2.gz ROMXZWVLVKKWCD-UHFFFAOYSA-N 0 0 455.555 3.728 50 10 JHCARN COc1ccc(N2CCN(c3ccnc(SCC(=O)NCc4ccc(C)cc4)n3)CC2)cc1 ZINC000033309954 569622809 /nfs/dbraw/zinc/62/28/09/569622809.db2.gz LEDPEVHOHWQXRH-UHFFFAOYSA-N 0 0 463.607 3.529 50 10 JHCARN COc1ccc(N2CCN(C(=O)CC3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)CC2)cc1 ZINC000065062011 569655618 /nfs/dbraw/zinc/65/56/18/569655618.db2.gz WBNYFTBXZAFOOI-UHFFFAOYSA-N 0 0 498.070 3.550 50 10 JHCARN CN(C)c1ccc(CNC(=O)CC2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 ZINC000065062050 569655623 /nfs/dbraw/zinc/65/56/23/569655623.db2.gz JBQFZEZLPAFGOW-UHFFFAOYSA-N 0 0 456.033 3.575 50 10 JHCARN O=C(NCc1ccc(N2CCCCC2)cc1)[C@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1 ZINC000065314185 569672274 /nfs/dbraw/zinc/67/22/74/569672274.db2.gz OWNPXWOVPHSXRA-VWLOTQADSA-N 0 0 485.632 3.815 50 10 JHCARN CCN(CC)c1ccc(CNC(=O)[C@@H]2CCCN(c3cnn(Cc4ccccc4)c(=O)c3)C2)cc1 ZINC000065314167 569672318 /nfs/dbraw/zinc/67/23/18/569672318.db2.gz DVOGUDZOTSZRBY-XMMPIXPASA-N 0 0 473.621 3.671 50 10 JHCARN 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COC(=O)C1=CN(C2CC2)c2cc(N3CCN(c4cccc(Cl)c4)CC3)c(F)cc2S1(=O)=O ZINC000033283225 522897100 /nfs/dbraw/zinc/89/71/00/522897100.db2.gz GZRICHYBSONWCK-UHFFFAOYSA-N 0 0 491.972 3.576 50 10 JHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O ZINC000016134553 523265851 /nfs/dbraw/zinc/26/58/51/523265851.db2.gz HUIYPKBGDUNTDG-UHFFFAOYSA-N 0 0 483.568 3.634 50 10 JHCARN COCCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCc2ccccc2)C1=O ZINC000033436338 523381994 /nfs/dbraw/zinc/38/19/94/523381994.db2.gz VDXHJYAKRLDYAR-KNTRCKAVSA-N 0 0 480.615 3.587 50 10 JHCARN COc1ccc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(OC)c1 ZINC000002376818 523426783 /nfs/dbraw/zinc/42/67/83/523426783.db2.gz MFGZKWPRLPLMPI-UNOMPAQXSA-N 0 0 467.572 3.907 50 10 JHCARN COc1ccc(CC2=NN3C(=NC(=O)/C(=C\c4cc(OC)c(OC)c(OC)c4)C3=N)S2)cc1OC ZINC000008769470 523914380 /nfs/dbraw/zinc/91/43/80/523914380.db2.gz DQUCMIPCBNNKCQ-TUJVJTEOSA-N 0 0 496.545 3.591 50 10 JHCARN Cc1cccc(-c2c3c(c4n2-c2ccccc2N[C@@H]4c2ccc(O)c(O)c2)n(C)c(=O)n(C)c3=O)c1 ZINC000021659043 524105578 /nfs/dbraw/zinc/10/55/78/524105578.db2.gz KBMIKGSUKOFFDC-HSZRJFAPSA-N 0 0 480.524 3.929 50 10 JHCARN Cc1cc(C(=O)NCc2ccccc2OCC(=O)NC[C@H]2CCCO2)c(C)n1-c1ccc(F)cc1 ZINC000036394905 524109391 /nfs/dbraw/zinc/10/93/91/524109391.db2.gz QKNCTDMYCCYRJJ-HSZRJFAPSA-N 0 0 479.552 3.837 50 10 JHCARN Cc1cccc(-c2nnc3ccc(N4CCC(C(=O)NCc5ccc(N(C)C)cc5)CC4)nn32)c1 ZINC000033260254 524127343 /nfs/dbraw/zinc/12/73/43/524127343.db2.gz USXSHNGVPNGAIU-UHFFFAOYSA-N 0 0 469.593 3.699 50 10 JHCARN COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1OC ZINC000008608569 525064338 /nfs/dbraw/zinc/06/43/38/525064338.db2.gz FSRBGPMOWGPPGS-XMMPIXPASA-N 0 0 481.618 3.852 50 10 JHCARN COc1ccc(S(=O)(=O)Oc2ccc(C=C3SC(=S)NC3=O)cc2Br)cc1 ZINC000016115630 525092116 /nfs/dbraw/zinc/09/21/16/525092116.db2.gz DGPZNUDZBZRVKR-DHDCSXOGSA-N 0 0 486.390 3.714 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c(N3CCSCC3)nc12 ZINC000033557326 525454346 /nfs/dbraw/zinc/45/43/46/525454346.db2.gz UXXUZDOIZPLTIZ-XMHGGMMESA-N 0 0 494.667 3.958 50 10 JHCARN Cc1cc2c(ccnc2N2CCC[C@@H](C(=O)NCc3ccc(N4CCOCC4)cc3)C2)s1 ZINC000033174060 525620016 /nfs/dbraw/zinc/62/00/16/525620016.db2.gz CVTIQUHCNPULSE-HXUWFJFHSA-N 0 0 450.608 3.974 50 10 JHCARN Cc1c(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000008820313 525833614 /nfs/dbraw/zinc/83/36/14/525833614.db2.gz JIVCRHDHAHHAMX-NBVRZTHBSA-N 0 0 482.587 3.698 50 10 JHCARN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)o1 ZINC000020356408 526067369 /nfs/dbraw/zinc/06/73/69/526067369.db2.gz QRAPCEPHPOZRTD-JUVBEIPNSA-N 0 0 450.480 3.836 50 10 JHCARN Cc1ccc2nc(NCCCOC(C)C)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000002250300 526254112 /nfs/dbraw/zinc/25/41/12/526254112.db2.gz XWIIUAPSIKOSFZ-BOPFTXTBSA-N 0 0 460.625 3.840 50 10 JHCARN 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COc1ccc(N2CCN(C(=O)CCCc3nnc(C(=O)Nc4ccc(C)cc4)s3)CC2)cc1 ZINC000032995132 569610113 /nfs/dbraw/zinc/61/01/13/569610113.db2.gz OUTSNHGBULSGOW-UHFFFAOYSA-N 0 0 479.606 3.779 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)nc(C)c(=O)n4Cc3ccccc3)CC2)cc1 ZINC000064859323 569638994 /nfs/dbraw/zinc/63/89/94/569638994.db2.gz AEPOJOHOISLLQZ-UHFFFAOYSA-N 0 0 468.557 3.724 50 10 JHCARN COc1ccc(N2CCN(c3nnc(C(=O)NCc4ccc5c(c4)OCO5)c4ccccc43)CC2)cc1 ZINC000034838555 569666775 /nfs/dbraw/zinc/66/67/75/569666775.db2.gz FLBCZPYFDCULSI-UHFFFAOYSA-N 0 0 497.555 3.624 50 10 JHCARN CN(C)c1ccc(CNC(=O)c2cc3cc(S(=O)(=O)N(C)C)ccc3n2Cc2ccccc2)cc1 ZINC000035561415 569704479 /nfs/dbraw/zinc/70/44/79/569704479.db2.gz PNYHALVTQDWIRX-UHFFFAOYSA-N 0 0 490.629 3.936 50 10 JHCARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@H](C(=O)NCc4cccc(F)c4)[C@@H]3C2)cc1 ZINC000035870899 569718422 /nfs/dbraw/zinc/71/84/22/569718422.db2.gz CJNMPBRFZNTKOV-AHWVRZQESA-N 0 0 490.535 3.926 50 10 JHCARN 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COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccc(C)cc2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000100370051 569758367 /nfs/dbraw/zinc/75/83/67/569758367.db2.gz WCCKDZFDMXUZSR-RJGXRXQPSA-N 0 0 467.477 3.699 50 10 JHCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)N2CCc3ccccc3C2)cc1 ZINC000036683799 569779842 /nfs/dbraw/zinc/77/98/42/569779842.db2.gz FCJLEHVDAYFRBQ-VWLOTQADSA-N 0 0 478.543 3.885 50 10 JHCARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNNc1nc2ccc(Br)cc2c(=O)[nH]1 ZINC000101113940 569783323 /nfs/dbraw/zinc/78/33/23/569783323.db2.gz VFIXQAUXAHQQTQ-OQLLNIDSSA-N 0 0 473.718 3.562 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc([N+](=O)[O-])cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000101130258 569783977 /nfs/dbraw/zinc/78/39/77/569783977.db2.gz ATTNVRVIUGFYAF-BHDDXSALSA-N 0 0 482.448 3.598 50 10 JHCARN CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)/C=C2\NCCc3cc(OC)c(OC)cc32)c1 ZINC000101383295 569795480 /nfs/dbraw/zinc/79/54/80/569795480.db2.gz AMFLCHMPGUIYBD-QNGOZBTKSA-N 0 0 489.663 3.969 50 10 JHCARN Cc1ccc(CN2C(=O)/C(=C\c3c(=O)n4ccccc4nc3N3CCSCC3)SC2=S)cc1 ZINC000102431111 569812986 /nfs/dbraw/zinc/81/29/86/569812986.db2.gz QIQTUVXRJZOJEC-XMHGGMMESA-N 0 0 494.667 3.958 50 10 JHCARN CNC(=O)c1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2C[C@@H]2CCCO2)cc1 ZINC000040030828 569814326 /nfs/dbraw/zinc/81/43/26/569814326.db2.gz JLRZOSKPONFQCV-FQEVSTJZSA-N 0 0 450.564 3.820 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000245325973 570064423 /nfs/dbraw/zinc/06/44/23/570064423.db2.gz IKEAXQUWETZWMG-APSVEGKFSA-N 0 0 495.535 3.698 50 10 JHCARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@H](C(=O)NCc4ccc(F)cc4)[C@H]3C2)cc1 ZINC000248146365 570075266 /nfs/dbraw/zinc/07/52/66/570075266.db2.gz STHXLDODADTJIA-AOYPEHQESA-N 0 0 490.535 3.926 50 10 JHCARN C[C@@H]1C[C@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)C1 ZINC000252186204 570079839 /nfs/dbraw/zinc/07/98/39/570079839.db2.gz UICGYMWJRHNAJH-ASCNKDGXSA-N 0 0 484.647 3.557 50 10 JHCARN 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/nfs/dbraw/zinc/00/79/65/195007965.db2.gz RLWIRNFNENZGMQ-HHHXNRCGSA-N 0 0 473.529 3.949 50 10 JHCARN CCCCn1c(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc2c1=O ZINC000012644754 195073496 /nfs/dbraw/zinc/07/34/96/195073496.db2.gz COZHYYWMMQIRED-UHFFFAOYSA-N 0 0 466.607 3.646 50 10 JHCARN COc1cc(N2CCCCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O ZINC000012867797 195162176 /nfs/dbraw/zinc/16/21/76/195162176.db2.gz GNFKNUJPHNTABX-MOSHPQCFSA-N 0 0 468.941 3.870 50 10 JHCARN C[C@@H](OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)Nc1ccc(Cl)cn1 ZINC000021123830 195279873 /nfs/dbraw/zinc/27/98/73/195279873.db2.gz LTKKKLNRNIMYBU-LLVKDONJSA-N 0 0 479.832 3.603 50 10 JHCARN CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1-c1nc(C(C)C)no1 ZINC000021150998 195282710 /nfs/dbraw/zinc/28/27/10/195282710.db2.gz OVFHCXUMSMYBKI-UHFFFAOYSA-N 0 0 486.594 3.778 50 10 JHCARN Cc1ccc(C)n1-c1ccc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1 ZINC000021341686 195294951 /nfs/dbraw/zinc/29/49/51/195294951.db2.gz FFCOMIGACBHPSO-UHFFFAOYSA-N 0 0 466.559 3.846 50 10 JHCARN Cc1cc(C(=O)COC(=O)CCc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1cccc(Cl)c1 ZINC000021482741 195302909 /nfs/dbraw/zinc/30/29/09/195302909.db2.gz HUNMNJWECPBKNZ-UHFFFAOYSA-N 0 0 474.966 3.754 50 10 JHCARN COc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccc(C)cc2)OC32C(=O)c3ccccc3C2=O)c1 ZINC000096298808 130053204 /nfs/dbraw/zinc/05/32/04/130053204.db2.gz ITCQMQJPRGFTLU-RJGXRXQPSA-N 0 0 467.477 3.699 50 10 JHCARN CCOC(=O)c1c(C)oc2ncn(CC(=O)c3cc(C)n(-c4ccccc4F)c3C)c(=O)c21 ZINC000019432090 521401062 /nfs/dbraw/zinc/40/10/62/521401062.db2.gz QFXZHYBAGUJZDJ-UHFFFAOYSA-N 0 0 451.454 3.904 50 10 JHCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cc(C)n(-c4ccc(C)c(C)c4)c3C)C(=N)N21 ZINC000020206882 521630890 /nfs/dbraw/zinc/63/08/90/521630890.db2.gz GOKNEEOLUYWKNO-OOEDSJJISA-N 0 0 469.592 3.722 50 10 JHCARN COCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)SC1=S ZINC000016730671 523271498 /nfs/dbraw/zinc/27/14/98/523271498.db2.gz LRQBKFHYDXQWGG-DQRAZIAOSA-N 0 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O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCCc2ccccc21 ZINC000001172919 526475688 /nfs/dbraw/zinc/47/56/88/526475688.db2.gz MDEJJIJIKPEMRU-MOSHPQCFSA-N 0 0 452.557 3.986 50 10 JHCARN Cc1nn(-c2ccc(C)cc2)c2nc(N(C)CC(=O)NCc3ccc(N4CCOCC4)cc3)sc12 ZINC000065294021 527523857 /nfs/dbraw/zinc/52/38/57/527523857.db2.gz GFGXWYXCAFQWDC-UHFFFAOYSA-N 0 0 490.633 3.688 50 10 JHCARN O=C(C(=O)c1ccc(I)cc1)c1ccc(I)cc1 ZINC000016133845 527667545 /nfs/dbraw/zinc/66/75/45/527667545.db2.gz PYWIIQJCCHOQSM-UHFFFAOYSA-N 0 0 462.024 3.961 50 10 JHCARN COc1ccc(N2CCN(C(=O)/C=C\C(=O)N[C@H](C)c3ccc(OC(F)(F)F)cc3)CC2)cc1 ZINC000096310884 536676295 /nfs/dbraw/zinc/67/62/95/536676295.db2.gz FWRFHTJJKWPVHG-WFTPILKQSA-N 0 0 477.483 3.676 50 10 JHCARN O=C1/C(=C\c2c(=O)n3ccccc3nc2NC[C@@H]2CCCO2)SC(=S)N1Cc1ccc(F)cc1 ZINC000001121265 553911862 /nfs/dbraw/zinc/91/18/62/553911862.db2.gz KTGFNUFZXQWMOL-DAQNXSASSA-N 0 0 496.589 3.826 50 10 JHCARN COc1ccc(S(=O)(=O)Oc2ccc(-n3c(C)cc(C(=S)N4CCOCC4)c3C)cc2)cc1 ZINC000002142426 554064509 /nfs/dbraw/zinc/06/45/09/554064509.db2.gz RBJOWSCMWFLXMZ-UHFFFAOYSA-N 0 0 486.615 3.878 50 10 JHCARN CCCCCOc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1OC ZINC000002252284 554116064 /nfs/dbraw/zinc/11/60/64/554116064.db2.gz WDCWVHNMPSBQED-GYZOOYGHSA-N 0 0 455.623 3.653 50 10 JHCARN CCCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(C)CC2)SC1=S ZINC000002356417 554164021 /nfs/dbraw/zinc/16/40/21/554164021.db2.gz CVSFTVJFPSIBSI-CYVLTUHYSA-N 0 0 485.679 3.536 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12 ZINC000002388382 554178561 /nfs/dbraw/zinc/17/85/61/554178561.db2.gz VVJABWDNAGICIY-HVVUQACZSA-N 0 0 496.614 3.611 50 10 JHCARN CCCCN1C(=O)/C(=C/c2c(NC[C@@H](O)c3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000002391179 554179601 /nfs/dbraw/zinc/17/96/01/554179601.db2.gz NSXXAPSMOKAOSU-GXYBQNOFSA-N 0 0 480.615 3.841 50 10 JHCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000002479191 554225779 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Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]23)cc1 ZINC000102667864 569815453 /nfs/dbraw/zinc/81/54/53/569815453.db2.gz DXCMTIXTNZQAPA-ZRBLBEILSA-N 0 0 469.468 3.825 50 10 JHCARN COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1OC ZINC000169617281 569868308 /nfs/dbraw/zinc/86/83/08/569868308.db2.gz DNENMPQCGGKATE-SMIHKQSGSA-N 0 0 497.503 3.707 50 10 JHCARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(OC)cc2O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000169712782 569871563 /nfs/dbraw/zinc/87/15/63/569871563.db2.gz PJFUKQUHHPUDEJ-ANAFOTAVSA-N 0 0 474.513 3.628 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]23)cc1 ZINC000226917080 570039302 /nfs/dbraw/zinc/03/93/02/570039302.db2.gz BENQTCPXQNJRAZ-VSKRKVRLSA-N 0 0 455.441 3.829 50 10 JHCARN COC(=O)C[C@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)C1CCCCC1 ZINC000253396392 570096016 /nfs/dbraw/zinc/09/60/16/570096016.db2.gz BBEUZYQHCVXMSP-QHCPKHFHSA-N 0 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Cc1cc(C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)c(C)n1-c1ccccc1 ZINC000003297160 194270823 /nfs/dbraw/zinc/27/08/23/194270823.db2.gz KOYGRCKBRHOICT-DEOSSOPVSA-N 0 0 480.586 3.982 50 10 JHCARN COc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1 ZINC000003501731 194333556 /nfs/dbraw/zinc/33/35/56/194333556.db2.gz BZULEUQLKCRMOI-UHFFFAOYSA-N 0 0 463.519 3.782 50 10 JHCARN Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2)OC32C(=O)c3ccccc3C2=O)c1C ZINC000004182209 194383492 /nfs/dbraw/zinc/38/34/92/194383492.db2.gz OBJXDUOCWHRHAW-RJGXRXQPSA-N 0 0 451.478 3.999 50 10 JHCARN O=C(/C=C/c1cnn(Cc2ccccc2)c1)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 ZINC000009864790 195003066 /nfs/dbraw/zinc/00/30/66/195003066.db2.gz WRJGMOHDUOPRCH-AAJFVQQISA-N 0 0 456.546 3.751 50 10 JHCARN COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1 ZINC000012605361 195050536 /nfs/dbraw/zinc/05/05/36/195050536.db2.gz IKKLSAGMXAVMAJ-UHFFFAOYSA-N 0 0 454.476 3.575 50 10 JHCARN CN(C)c1ccc(CNC(=O)CSc2ccc(S(=O)(=O)N(C)C3CCCCC3)cn2)cc1 ZINC000012634147 195065885 /nfs/dbraw/zinc/06/58/85/195065885.db2.gz UNTKNCAGORKCHA-UHFFFAOYSA-N 0 0 476.668 3.509 50 10 JHCARN CCOc1ccc(CN2CCc3nc(N4CCN(c5ccc(OC)cc5)CC4)ncc3C2)cc1 ZINC000021039484 195270338 /nfs/dbraw/zinc/27/03/38/195270338.db2.gz IMJBENDJCWYFRO-UHFFFAOYSA-N 0 0 459.594 3.769 50 10 JHCARN CN(C)c1ccc(CNC(=O)c2cc3n(n2)CCCN(Cc2ccc(Cl)cc2)C3=O)cc1 ZINC000021049844 195272604 /nfs/dbraw/zinc/27/26/04/195272604.db2.gz HTASXHVJNDXYAP-UHFFFAOYSA-N 0 0 451.958 3.579 50 10 JHCARN NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)CSCc3cc(-c4cccs4)on3)cc2)C1 ZINC000058244778 195374646 /nfs/dbraw/zinc/37/46/46/195374646.db2.gz NZEFQBLZBGTVMC-QGZVFWFLSA-N 0 0 470.620 3.654 50 10 JHCARN CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)c2ccccc21 ZINC000021739287 195321005 /nfs/dbraw/zinc/32/10/05/195321005.db2.gz BNQLGZVFKYCKBV-UHFFFAOYSA-N 0 0 479.558 3.756 50 10 JHCARN CCOc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OS(C)(=O)=O ZINC000016192810 520634836 /nfs/dbraw/zinc/63/48/36/520634836.db2.gz YUARDWXOEDNQBC-BOPFTXTBSA-N 0 0 453.538 3.969 50 10 JHCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1cc(C)ccc1C ZINC000012285171 520691499 /nfs/dbraw/zinc/69/14/99/520691499.db2.gz SFGTXSYEKVCIOM-UHFFFAOYSA-N 0 0 474.966 3.728 50 10 JHCARN CCCCOc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OCC ZINC000033447955 520853044 /nfs/dbraw/zinc/85/30/44/520853044.db2.gz RXYFZOMWLMTOFX-BRFSQIRFSA-N 0 0 455.623 3.653 50 10 JHCARN CCN(CC)c1ccc(CN(C[C@H]2CCCO2)C(=O)C2CCC2)c(OS(=O)(=O)CC)c1 ZINC000037424146 520891681 /nfs/dbraw/zinc/89/16/81/520891681.db2.gz GWBWHSCSTACRDE-OAQYLSRUSA-N 0 0 452.617 3.569 50 10 JHCARN CCN1C(=O)/C(=C2/SC(=S)N(CC(=O)OCC(C)C)C2=O)c2cc(Br)ccc21 ZINC000033327032 521512483 /nfs/dbraw/zinc/51/24/83/521512483.db2.gz JFJMIPITYVLVDZ-FOCLMDBBSA-N 0 0 483.409 3.586 50 10 JHCARN CCCn1c(CCC(=O)N[C@@H](C)c2ccccc2O)nc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000012520496 521628133 /nfs/dbraw/zinc/62/81/33/521628133.db2.gz GNIROCXJAPQHNJ-SFHVURJKSA-N 0 0 484.622 3.746 50 10 JHCARN COc1cc(/C=C2\SC(=S)N(CCC(=O)NC3CCCCC3)C2=O)cc(OC)c1OC ZINC000012276148 521973073 /nfs/dbraw/zinc/97/30/73/521973073.db2.gz MRDAYIHNCQJPDM-AQTBWJFISA-N 0 0 464.609 3.753 50 10 JHCARN CC[C@@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@@H](C)C2)SC1=S ZINC000033634668 522105311 /nfs/dbraw/zinc/10/53/11/522105311.db2.gz JTSOONOKRIUKBG-XHSNQGIPSA-N 0 0 472.636 3.616 50 10 JHCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccc(C)cn3c2=O)SC1=S ZINC000016734621 522106028 /nfs/dbraw/zinc/10/60/28/522106028.db2.gz BQFMMMAYIZCYJD-IGIWSDCRSA-N 0 0 458.609 3.594 50 10 JHCARN COC(=O)C1=CN(C2CC2)c2cc(N3CCN(c4ccccc4Cl)CC3)c(F)cc2S1(=O)=O ZINC000033140739 522897960 /nfs/dbraw/zinc/89/79/60/522897960.db2.gz XKIBNVRLUDPCQS-UHFFFAOYSA-N 0 0 491.972 3.576 50 10 JHCARN COc1ccc(-c2c3c(c4n2-c2ccccc2N[C@H]4c2ccccc2O)n(C)c(=O)n(C)c3=O)cc1 ZINC000021659103 523079492 /nfs/dbraw/zinc/07/94/92/523079492.db2.gz GTPYYWGTDVACLM-QHCPKHFHSA-N 0 0 480.524 3.924 50 10 JHCARN COc1ccc(/C=C2/SC(=S)N(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)c(OC)c1 ZINC000008870236 523413865 /nfs/dbraw/zinc/41/38/65/523413865.db2.gz MXYJHXNLISVTQJ-FRKPEAEDSA-N 0 0 462.465 3.749 50 10 JHCARN COc1ccc(CCN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CCCC3)SC2=S)cc1 ZINC000002430250 523943839 /nfs/dbraw/zinc/94/38/39/523943839.db2.gz XWEKJOZYUDRDAT-SILNSSARSA-N 0 0 492.626 3.747 50 10 JHCARN COCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(C2CCCCC2)C1=O ZINC000033437801 523967083 /nfs/dbraw/zinc/96/70/83/523967083.db2.gz VZYUCMLCYPSNBA-GHRIWEEISA-N 0 0 458.609 3.595 50 10 JHCARN COc1ccc(N2C(=O)[C@H]3[C@@H]4C=Cc5cc(OC)ccc5N4[C@@H](C(=O)C(C)(C)C)[C@H]3C2=O)cc1 ZINC000018010917 524398055 /nfs/dbraw/zinc/39/80/55/524398055.db2.gz GVIXKNWAVMHRND-CWBXHPNXSA-N 0 0 460.530 3.709 50 10 JHCARN COc1ccc(N2CCN(C(=O)C3CCN(c4nnc(-n5c(C)ccc5C)s4)CC3)CC2)cc1 ZINC000008912676 524408858 /nfs/dbraw/zinc/40/88/58/524408858.db2.gz AXJXQWYKDSYWAQ-UHFFFAOYSA-N 0 0 480.638 3.519 50 10 JHCARN COc1ccc(N2CCN(C(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000016193624 524410725 /nfs/dbraw/zinc/41/07/25/524410725.db2.gz GTHMSXATTDNMJL-UHFFFAOYSA-N 0 0 493.629 3.543 50 10 JHCARN COc1ccc(N2CCN(c3cc(SCC(=O)Nc4cc(OC)ccc4OC)ncn3)CC2)cc1 ZINC000049006804 524436395 /nfs/dbraw/zinc/43/63/95/524436395.db2.gz GVKSSKWLKZXFSU-UHFFFAOYSA-N 0 0 495.605 3.560 50 10 JHCARN COc1ccc(N2CCN(c3nccnc3SCC(=O)Nc3ccc(C)cc3F)CC2)cc1 ZINC000033292947 524439543 /nfs/dbraw/zinc/43/95/43/524439543.db2.gz VXXBFKZKQRRXEN-UHFFFAOYSA-N 0 0 467.570 3.990 50 10 JHCARN Cc1ccccc1-c1c2c(c3n1-c1ccccc1N[C@@H]3c1ccc(O)c(O)c1)n(C)c(=O)n(C)c2=O ZINC000021659082 525001254 /nfs/dbraw/zinc/00/12/54/525001254.db2.gz VUSJTFQMFQVEAN-HSZRJFAPSA-N 0 0 480.524 3.929 50 10 JHCARN Cc1cc(OCC(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl ZINC000008590084 525356622 /nfs/dbraw/zinc/35/66/22/525356622.db2.gz QBHYQGOVABGHPM-HXUWFJFHSA-N 0 0 465.015 3.618 50 10 JHCARN Cc1ccc(-c2c3c(c4n2-c2ccccc2N[C@H]4c2ccc(O)cc2O)n(C)c(=O)n(C)c3=O)cc1 ZINC000021659006 525709490 /nfs/dbraw/zinc/70/94/90/525709490.db2.gz WHALLIWMRYLJDK-QHCPKHFHSA-N 0 0 480.524 3.929 50 10 JHCARN Cc1ccc(-c2c3c(c4n2-c2ccccc2N[C@H]4c2cccc(O)c2O)n(C)c(=O)n(C)c3=O)cc1 ZINC000021659003 525709725 /nfs/dbraw/zinc/70/97/25/525709725.db2.gz YNVPIIYCLXFRSD-QFIPXVFZSA-N 0 0 480.524 3.929 50 10 JHCARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)c(C)n1-c1cccc(Cl)c1C ZINC000020356692 526089527 /nfs/dbraw/zinc/08/95/27/526089527.db2.gz CVEASTNJYNSRHH-NFBUKIRSSA-N 0 0 482.997 3.965 50 10 JHCARN Cc1ccc2nc(N3CCC(C)CC3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000001143611 526252223 /nfs/dbraw/zinc/25/22/23/526252223.db2.gz CLDPEAOBULOIOD-UEXNTNOUSA-N 0 0 484.647 3.619 50 10 JHCARN COc1c(Br)cc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1Br ZINC000000631596 553718581 /nfs/dbraw/zinc/71/85/81/553718581.db2.gz IZVPAQNPSQCARF-XYOKQWHBSA-N 0 0 462.163 3.523 50 10 JHCARN CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3ccccc3F)C1=O)CCCC2 ZINC000000638280 553722337 /nfs/dbraw/zinc/72/23/37/553722337.db2.gz GMKKXIZPFSTXNE-ACCUITESSA-N 0 0 473.551 3.686 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3ccc(CN(c4ccccc4)S(C)(=O)=O)cc3)CC2)cc1 ZINC000000916720 553848154 /nfs/dbraw/zinc/84/81/54/553848154.db2.gz JVFDIDPOSJEZRM-UHFFFAOYSA-N 0 0 479.602 3.624 50 10 JHCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000002075564 554024287 /nfs/dbraw/zinc/02/42/87/554024287.db2.gz UNEUHONDHJCLEF-INOOMSPWSA-N 0 0 475.614 3.645 50 10 JHCARN Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(N4CCOCC4)cc3C)C2=O)c1 ZINC000002116771 554053698 /nfs/dbraw/zinc/05/36/98/554053698.db2.gz QVJPBNYOHAIKAX-STZFKDTASA-N 0 0 451.548 3.815 50 10 JHCARN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000002213818 554096781 /nfs/dbraw/zinc/09/67/81/554096781.db2.gz CDYCBOBSXDNMEZ-ZLNRFVROSA-N 0 0 458.474 3.712 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CCSCC3)nc12 ZINC000002343106 554156999 /nfs/dbraw/zinc/15/69/99/554156999.db2.gz OZYPOJCGFGGYJT-ATVHPVEESA-N 0 0 484.628 3.551 50 10 JHCARN CCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)NCc3ccccc3)C2=O)SC1=S ZINC000002695981 554292575 /nfs/dbraw/zinc/29/25/75/554292575.db2.gz MTRXARWQUMTPIX-MRCUWXFGSA-N 0 0 465.600 3.721 50 10 JHCARN Cc1c(N2C(=O)/C(=C\c3cccc([N+](=O)[O-])c3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000008809338 554687988 /nfs/dbraw/zinc/68/79/88/554687988.db2.gz LRQDKGUASBBKFA-SFQUDFHCSA-N 0 0 452.517 3.798 50 10 JHCARN CCOC(=O)C1=C(C)SC(c2c(-c3cccc(Cl)c3)[nH]c3c2c(=O)n(C)c(=O)n3C)C1=O ZINC000008830962 554720481 /nfs/dbraw/zinc/72/04/81/554720481.db2.gz IFLHIERDWMQXGM-UHFFFAOYSA-N 0 0 473.938 3.805 50 10 JHCARN CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000008859445 554755960 /nfs/dbraw/zinc/75/59/60/554755960.db2.gz PUQIVEFDNOPDFL-AQTBWJFISA-N 0 0 484.603 3.836 50 10 JHCARN 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/nfs/dbraw/zinc/70/54/33/554705433.db2.gz WJXTZICLZSQARG-OCKHKDLRSA-N 0 0 470.528 3.764 50 10 JHCARN Cc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000008825174 554713204 /nfs/dbraw/zinc/71/32/04/554713204.db2.gz XMLAMEQCVRZTEZ-OAHLLOKOSA-N 0 0 469.526 3.865 50 10 JHCARN CCOCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCC(C)C)C1=O ZINC000008858351 554755245 /nfs/dbraw/zinc/75/52/45/554755245.db2.gz GLXQXWZMLHEPDJ-VKAVYKQESA-N 0 0 460.625 3.780 50 10 JHCARN CCOc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)c2C)cc1 ZINC000008900476 554792882 /nfs/dbraw/zinc/79/28/82/554792882.db2.gz XAGCDYKBODZEMC-MHZLTWQESA-N 0 0 473.529 3.905 50 10 JHCARN O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1ccc(N2CCOCC2)o1 ZINC000009046095 554870285 /nfs/dbraw/zinc/87/02/85/554870285.db2.gz HKYQEALLZOKJMH-BENRWUELSA-N 0 0 452.319 3.666 50 10 JHCARN CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)c1 ZINC000009139624 554934313 /nfs/dbraw/zinc/93/43/13/554934313.db2.gz 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JHCARN O=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N[C@@H](CO)Cc1ccccc1 ZINC000010232955 555658334 /nfs/dbraw/zinc/65/83/34/555658334.db2.gz JYEKEIXDYCFYEZ-ZJYZBMPFSA-N 0 0 461.008 3.651 50 10 JHCARN O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21 ZINC000010274664 555670233 /nfs/dbraw/zinc/67/02/33/555670233.db2.gz YIZOVMWRLPERDN-UHFFFAOYSA-N 0 0 466.946 3.626 50 10 JHCARN Cc1ccc(COc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2Cl)cc1 ZINC000020208032 555699876 /nfs/dbraw/zinc/69/98/76/555699876.db2.gz DJVBXJAFCONKRY-MRDWGVERSA-N 0 0 488.978 3.849 50 10 JHCARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(SCc4ccc(Cl)cc4)o3)C(=N)N12 ZINC000020324707 555772610 /nfs/dbraw/zinc/77/26/10/555772610.db2.gz ASOAETPZMJVZED-JMPIQFJJSA-N 0 0 480.980 3.847 50 10 JHCARN COc1cccc(C(=O)Oc2ccc(/C=C3\C(=N)N4N=C(N5CCCCC5)SC4=NC3=O)cc2)c1 ZINC000020356509 555786259 /nfs/dbraw/zinc/78/62/59/555786259.db2.gz UVZYARNGNDBQJZ-NSTMVBSBSA-N 0 0 489.557 3.977 50 10 JHCARN COc1ccccc1OCCn1cccc1/C=C1\C(=N)N2N=C(N3CCCCC3)SC2=NC1=O ZINC000020356556 555786716 /nfs/dbraw/zinc/78/67/16/555786716.db2.gz XPNJXTPYTQQJQK-FHGPUEEUSA-N 0 0 478.578 3.638 50 10 JHCARN CCn1c(CN2CCOCC2)nnc1SCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000015019294 555860837 /nfs/dbraw/zinc/86/08/37/555860837.db2.gz SYXNNTSPYCWDHY-UHFFFAOYSA-N 0 0 457.575 3.652 50 10 JHCARN CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\C(C)=C\c3ccccc3)SC2=S)CC1 ZINC000012017092 555884944 /nfs/dbraw/zinc/88/49/44/555884944.db2.gz YDNZYAJUYMQNMF-WFTRPWEDSA-N 0 0 473.620 3.525 50 10 JHCARN Cc1ccc(-c2cnc(SCC(=O)NC[C@@H]3CN(Cc4ccccc4)CCO3)n2C)cc1 ZINC000012506731 555991190 /nfs/dbraw/zinc/99/11/90/555991190.db2.gz GSACCFXCTFVDQH-JOCHJYFZSA-N 0 0 450.608 3.505 50 10 JHCARN Cc1cccc(N2CC[NH+](Cc3c([O-])c(C(=O)N4CCOCC4)cc4ccccc43)CC2)c1C ZINC000023936803 556102981 /nfs/dbraw/zinc/10/29/81/556102981.db2.gz ZUNRTIPGWYVHOY-UHFFFAOYSA-N 0 0 459.590 3.957 50 10 JHCARN CCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000023967679 556107292 /nfs/dbraw/zinc/10/72/92/556107292.db2.gz CSKARKGQRKSTAZ-UHFFFAOYSA-N 0 0 497.665 3.562 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(NC[C@H]3CCCO3)nc12 ZINC000016729516 556155110 /nfs/dbraw/zinc/15/51/10/556155110.db2.gz ZXHKGYNAHDMLQJ-UWCCDQBKSA-N 0 0 470.620 3.738 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(NCc3ccco3)nc12 ZINC000012948382 556158962 /nfs/dbraw/zinc/15/89/62/556158962.db2.gz NFOSUFCASINEFJ-CJMVGXJBSA-N 0 0 482.587 3.588 50 10 JHCARN O=S(=O)(c1cccs1)N1CCN(Cc2c(O)ccc3cc(Br)ccc32)CC1 ZINC000025719087 556231449 /nfs/dbraw/zinc/23/14/49/556231449.db2.gz DHHJNXKPPIJERM-UHFFFAOYSA-N 0 0 467.410 3.876 50 10 JHCARN COc1ccc(S(=O)(=O)N2CCN(Cc3cc4oc5ccccc5c4cc3O)CC2)cc1 ZINC000013073215 556272519 /nfs/dbraw/zinc/27/25/19/556272519.db2.gz UXLDNWIMWBUMKE-UHFFFAOYSA-N 0 0 452.532 3.807 50 10 JHCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)Nc1ccsc1C(=O)OC ZINC000029449688 556351908 /nfs/dbraw/zinc/35/19/08/556351908.db2.gz RBEXIZKIMFDTSZ-UHFFFAOYSA-N 0 0 459.549 3.920 50 10 JHCARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccccc3OS(=O)(=O)c3ccccc3)C2=N)S1 ZINC000008453032 569591158 /nfs/dbraw/zinc/59/11/58/569591158.db2.gz SVNVLQCVQFUGAP-DXGGMCDASA-N 0 0 454.533 3.729 50 10 JHCARN Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c(C)n1-c1ccc2c(c1)CCC2 ZINC000008727733 569601302 /nfs/dbraw/zinc/60/13/02/569601302.db2.gz LFQQWKIRWHNIOK-SFHVURJKSA-N 0 0 498.674 3.664 50 10 JHCARN CCCCN1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S ZINC000033436266 569626333 /nfs/dbraw/zinc/62/63/33/569626333.db2.gz QSOCMWYILJCGOW-YHZJOHHESA-N 0 0 458.609 3.595 50 10 JHCARN COc1ccc(N2CCN(c3cc(SCC(=O)NCCC4=CCCCC4)ncn3)CC2)cc1 ZINC000065133780 569668084 /nfs/dbraw/zinc/66/80/84/569668084.db2.gz GRFHVQKQQNNMNH-UHFFFAOYSA-N 0 0 467.639 3.911 50 10 JHCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1cccc(OCC)c1O)N2 ZINC000065298432 569670835 /nfs/dbraw/zinc/67/08/35/569670835.db2.gz LDKCCGKCGHCEGH-FQEVSTJZSA-N 0 0 481.549 3.992 50 10 biogenic JHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)[nH]n4)s3)CC2)cc1 ZINC000085664770 569714841 /nfs/dbraw/zinc/71/48/41/569714841.db2.gz USGLKRCQWQKJGM-UHFFFAOYSA-N 0 0 472.514 3.677 50 10 JHCARN CC[C@H](CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccccc2)C1=O ZINC000097464734 569745115 /nfs/dbraw/zinc/74/51/15/569745115.db2.gz CBIORHWQXDOQIW-MIQLPHMESA-N 0 0 480.615 3.587 50 10 JHCARN NC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccccc4Br)o3)S2)CC1 ZINC000098086561 569750328 /nfs/dbraw/zinc/75/03/28/569750328.db2.gz JCTJGXVLJDSKKE-GZTJUZNOSA-N 0 0 460.353 3.877 50 10 JHCARN CCc1cccc2c(C=C3C(=O)N(CC)C(=S)N(CC)C3=O)cn(CC(=O)NC3CCCC3)c21 ZINC000098086692 569750540 /nfs/dbraw/zinc/75/05/40/569750540.db2.gz HDLDLJVQDSWUNH-UHFFFAOYSA-N 0 0 480.634 3.641 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]23)cc1 ZINC000100879086 569773950 /nfs/dbraw/zinc/77/39/50/569773950.db2.gz BENQTCPXQNJRAZ-FSSWDIPSSA-N 0 0 455.441 3.829 50 10 JHCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)N2CCc3ccccc3C2)cc1 ZINC000036683815 569779874 /nfs/dbraw/zinc/77/98/74/569779874.db2.gz DBLOZZZFMKTVFV-VWLOTQADSA-N 0 0 487.560 3.515 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000101099851 569782527 /nfs/dbraw/zinc/78/25/27/569782527.db2.gz OXUIUSNSOPMBHV-YTFSRNRJSA-N 0 0 467.477 3.699 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4F)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000101481772 569799169 /nfs/dbraw/zinc/79/91/69/569799169.db2.gz FUSHGSHDLUSJRB-BHDDXSALSA-N 0 0 455.441 3.829 50 10 JHCARN CCCc1nn2c(nc(COc3ccc(/C=C4/C(=N)N5C(C)=CSC5=NC4=O)cc3)cc2=O)s1 ZINC000049690419 569850046 /nfs/dbraw/zinc/85/00/46/569850046.db2.gz JTTISNKAULYSQZ-ALRRYEELSA-N 0 0 492.586 3.849 50 10 JHCARN CN1C[C@H](c2ccco2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)N(C)c1ccc(F)cc12 ZINC000106015476 569853630 /nfs/dbraw/zinc/85/36/30/569853630.db2.gz YOKBRXJEWBYJIW-GAZXMLTASA-N 0 0 497.573 3.712 50 10 JHCARN CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)O[C@@H](C)C2)SC1=S ZINC000216134762 569877816 /nfs/dbraw/zinc/87/78/16/569877816.db2.gz JTSOONOKRIUKBG-ZWWKTSQVSA-N 0 0 472.636 3.616 50 10 JHCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)NC[C@H]4CCCO4)[C@H]3C2)cc1 ZINC000245280341 570061641 /nfs/dbraw/zinc/06/16/41/570061641.db2.gz NHKQAOAIELCKGW-AOHZBQACSA-N 0 0 489.538 3.877 50 10 JHCARN CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000001121627 194034018 /nfs/dbraw/zinc/03/40/18/194034018.db2.gz ZQEYCSIIOIFCQG-RGEXLXHISA-N 0 0 496.614 3.587 50 10 JHCARN O=C(COc1ccc(Cl)cc1Cl)NN1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S ZINC000001213630 194071956 /nfs/dbraw/zinc/07/19/56/194071956.db2.gz MCBNGEDHCJPMGO-FOCLMDBBSA-N 0 0 480.354 3.627 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(NC[C@@H]3CCCO3)nc12 ZINC000001296330 194082098 /nfs/dbraw/zinc/08/20/98/194082098.db2.gz HAVBHLXZWUQMDE-YNGKYYQNSA-N 0 0 492.626 3.995 50 10 JHCARN CC[C@H](CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O ZINC000001480729 194125753 /nfs/dbraw/zinc/12/57/53/194125753.db2.gz XUIAEMSBVNRREY-PWDRBQJJSA-N 0 0 472.636 3.720 50 10 JHCARN CC[C@H](CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(F)cc2)C1=O ZINC000001480759 194125779 /nfs/dbraw/zinc/12/57/79/194125779.db2.gz MNFNWOKNFOGWFD-HPKGMJOESA-N 0 0 498.605 3.726 50 10 JHCARN CC[C@@H](CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000001480754 194125833 /nfs/dbraw/zinc/12/58/33/194125833.db2.gz CBIORHWQXDOQIW-LSPINASFSA-N 0 0 480.615 3.587 50 10 JHCARN Cc1nnc(NC(=O)CCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)s1 ZINC000001792487 194141412 /nfs/dbraw/zinc/14/14/12/194141412.db2.gz DQZAMOHQUPIHHA-WQLSENKSSA-N 0 0 469.411 3.839 50 10 JHCARN CC(C)N1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(F)cc3)C2=O)SC1=S ZINC000001829863 194147811 /nfs/dbraw/zinc/14/78/11/194147811.db2.gz YAFBAIYOHXEBOU-HNENSFHCSA-N 0 0 455.536 3.791 50 10 JHCARN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 ZINC000003078715 194224349 /nfs/dbraw/zinc/22/43/49/194224349.db2.gz PRWMXXJRNKWPQV-UHFFFAOYSA-N 0 0 467.912 3.850 50 10 JHCARN Cc1cc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc32)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003336970 194288631 /nfs/dbraw/zinc/28/86/31/194288631.db2.gz CFSUACLIXUDLAT-UHFFFAOYSA-N 0 0 481.455 3.982 50 10 JHCARN CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCO)Cc3ccccc3)C2=O)cc1 ZINC000003865605 194365339 /nfs/dbraw/zinc/36/53/39/194365339.db2.gz UMFKLHAQMQZBHX-PGMHBOJBSA-N 0 0 470.616 3.698 50 10 JHCARN COc1ccc(N2CCN(C(=O)[C@H]3c4ccccc4C(=O)N4CCc5ccccc5[C@H]34)CC2)cc1 ZINC000004789344 194399483 /nfs/dbraw/zinc/39/94/83/194399483.db2.gz BTLYKGSNCPUZMF-RRPNLBNLSA-N 0 0 467.569 3.881 50 10 JHCARN COCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCc2ccccc2)C1=O ZINC000009361254 194713190 /nfs/dbraw/zinc/71/31/90/194713190.db2.gz XTQUMPVTSKJACM-SILNSSARSA-N 0 0 494.642 3.895 50 10 JHCARN CCNc1nc2nnc(SCC(=O)N(CCc3ccccc3)Cc3ccccc3)n2c(NCC)n1 ZINC000009373480 194720918 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COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000057015903 563206424 /nfs/dbraw/zinc/20/64/24/563206424.db2.gz IFHDQENOIOFWNT-CYFREDJKSA-N 0 0 471.648 3.987 50 10 JHCARN Cc1nnc(SCC(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)n1-c1ccccc1 ZINC000008707542 569594746 /nfs/dbraw/zinc/59/47/46/569594746.db2.gz WMXPAZLLGGNPOC-HSZRJFAPSA-N 0 0 465.623 3.942 50 10 JHCARN Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)c(C)n1-c1cccc(F)c1 ZINC000008709228 569595303 /nfs/dbraw/zinc/59/53/03/569595303.db2.gz VMGFBDOSQFRBCW-NRFANRHFSA-N 0 0 499.612 3.815 50 10 JHCARN Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2C[C@H]2CCCO2)c(C)n1-c1cccc(F)c1 ZINC000008709229 569595342 /nfs/dbraw/zinc/59/53/42/569595342.db2.gz VMGFBDOSQFRBCW-OAQYLSRUSA-N 0 0 499.612 3.815 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000008720563 569598176 /nfs/dbraw/zinc/59/81/76/569598176.db2.gz MGXVYFSARLOVGK-MUUNZHRXSA-N 0 0 485.540 3.832 50 10 JHCARN COC(=O)CNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1ccc(N(C)C)cc1 ZINC000032977714 569606455 /nfs/dbraw/zinc/60/64/55/569606455.db2.gz GTIKBSXWAOOZKB-AREMUKBSSA-N 0 0 498.587 3.825 50 10 JHCARN Cc1ccccc1NC(=O)c1nnc(CSCC(=O)NCc2ccc(N(C)C)cc2)s1 ZINC000032987338 569609345 /nfs/dbraw/zinc/60/93/45/569609345.db2.gz YHGIUVXERRCHMU-UHFFFAOYSA-N 0 0 455.609 3.714 50 10 JHCARN C=CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(F)cc3)c(OC)c2)SC1=S ZINC000033398537 569625807 /nfs/dbraw/zinc/62/58/07/569625807.db2.gz ARMYTLNIPCPJNA-PDGQHHTCSA-N 0 0 465.549 3.989 50 10 JHCARN O=C(C1=CN(c2ccc(OCc3ccccc3)cc2)c2ccccc2S1(=O)=O)N1CCOCC1 ZINC000067245524 569682036 /nfs/dbraw/zinc/68/20/36/569682036.db2.gz XIVSNIQNPKKHOC-UHFFFAOYSA-N 0 0 476.554 3.891 50 10 JHCARN CCOC(=O)C1=C(C)SC(c2c(-c3ccc(OCC)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c32)C1=O ZINC000086076775 569717771 /nfs/dbraw/zinc/71/77/71/569717771.db2.gz HSDQGYZLLCIPRV-UHFFFAOYSA-N 0 0 455.492 3.529 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000035960554 569736467 /nfs/dbraw/zinc/73/64/67/569736467.db2.gz XLZSZWCYQPUGLI-XMMPIXPASA-N 0 0 462.525 3.631 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000035960553 569736518 /nfs/dbraw/zinc/73/65/18/569736518.db2.gz XLZSZWCYQPUGLI-DEOSSOPVSA-N 0 0 462.525 3.631 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1)C(=O)NC(C)(C)C ZINC000035963217 569737955 /nfs/dbraw/zinc/73/79/55/569737955.db2.gz XCHFLLQBALVFPP-NRFANRHFSA-N 0 0 474.005 3.813 50 10 JHCARN Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1 ZINC000100436372 569761070 /nfs/dbraw/zinc/76/10/70/569761070.db2.gz OCQKYZZHUNJELP-VABKMULXSA-N 0 0 451.478 3.686 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc([N+](=O)[O-])cc2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000100671321 569766447 /nfs/dbraw/zinc/76/64/47/569766447.db2.gz ATTNVRVIUGFYAF-FKBYEOEOSA-N 0 0 482.448 3.598 50 10 JHCARN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=CNCc2ccc3c(c2)OCO3)cc1 ZINC000100860366 569772737 /nfs/dbraw/zinc/77/27/37/569772737.db2.gz ADRFEHZESMLGLT-KGENOOAVSA-N 0 0 472.457 3.757 50 10 JHCARN CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000101113837 569783301 /nfs/dbraw/zinc/78/33/01/569783301.db2.gz CZZJCQPLINEEBE-YTFSRNRJSA-N 0 0 485.467 3.920 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1OC ZINC000101481630 569799161 /nfs/dbraw/zinc/79/91/61/569799161.db2.gz JIWMDXCGEGFEFD-RBZQAINGSA-N 0 0 497.503 3.707 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1 ZINC000169616995 569868299 /nfs/dbraw/zinc/86/82/99/569868299.db2.gz FOSKOAPDTTZQEB-VSKRKVRLSA-N 0 0 455.441 3.829 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]23)cc1 ZINC000169694787 569871513 /nfs/dbraw/zinc/87/15/13/569871513.db2.gz JLYNNJFGIDTPQX-VSKRKVRLSA-N 0 0 455.441 3.829 50 10 JHCARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000239121193 570048963 /nfs/dbraw/zinc/04/89/63/570048963.db2.gz JMMQRWZZOPIFOI-BDTNDASRSA-N 0 0 482.448 3.598 50 10 JHCARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(C)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000239310313 570050705 /nfs/dbraw/zinc/05/07/05/570050705.db2.gz IIMWVQCRKUTPNA-VXNXHJTFSA-N 0 0 509.514 3.867 50 10 JHCARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@H](C(=O)NCc4ccc(F)cc4)[C@H]3C2)cc1 ZINC000248146366 570075270 /nfs/dbraw/zinc/07/52/70/570075270.db2.gz STHXLDODADTJIA-AZGAKELHSA-N 0 0 490.535 3.926 50 10 JHCARN COc1ccc2c(c1)[C@]1(C(=O)N2)N(C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000248157296 570075661 /nfs/dbraw/zinc/07/56/61/570075661.db2.gz WATPMXFGEZTSNF-PKKBDPGCSA-N 0 0 495.582 3.557 50 10 JHCARN COc1ccc2c(c1)[C@]1(C(=O)N2)N(C)C[C@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000248157301 570075690 /nfs/dbraw/zinc/07/56/90/570075690.db2.gz WATPMXFGEZTSNF-VEYWIMSWSA-N 0 0 495.582 3.557 50 10 JHCARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000252677815 570094043 /nfs/dbraw/zinc/09/40/43/570094043.db2.gz ZXRIHKWADUKXBI-RUZDIDTESA-N 0 0 489.641 3.953 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(N3CCCC3)nc12 ZINC000001095689 194023107 /nfs/dbraw/zinc/02/31/07/194023107.db2.gz JPMAGESKRZKSLU-SFQUDFHCSA-N 0 0 452.561 3.598 50 10 JHCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000001199121 194068426 /nfs/dbraw/zinc/06/84/26/194068426.db2.gz STKJFPPLZHATCE-UHFFFAOYSA-N 0 0 462.281 3.691 50 10 JHCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000001177126 194062266 /nfs/dbraw/zinc/06/22/66/194062266.db2.gz NFDMGPJDZHYBOZ-UHFFFAOYSA-N 0 0 451.331 3.885 50 10 JHCARN CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c1C)CCCC2 ZINC000001251975 194080111 /nfs/dbraw/zinc/08/01/11/194080111.db2.gz XQZBCKXHKXBAPF-UHFFFAOYSA-N 0 0 469.563 3.645 50 10 JHCARN CCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(Cl)cc3)C2=O)SC1=S ZINC000001771134 194136769 /nfs/dbraw/zinc/13/67/69/194136769.db2.gz SPFNPYBLAYBDOV-ZCXUNETKSA-N 0 0 457.964 3.917 50 10 JHCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)C2=O)cc1 ZINC000001787938 194140646 /nfs/dbraw/zinc/14/06/46/194140646.db2.gz DBEKAMDUGQSPBL-MHWRWJLKSA-N 0 0 487.628 3.574 50 10 JHCARN Cc1cccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(C(C)C)C3=O)C2=O)c1 ZINC000001825345 194147170 /nfs/dbraw/zinc/14/71/70/194147170.db2.gz LKTFYKVBTROXKJ-VXPUYCOJSA-N 0 0 451.573 3.960 50 10 JHCARN COc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000002966639 194184543 /nfs/dbraw/zinc/18/45/43/194184543.db2.gz SUUYBVHAIQGMAN-OQLLNIDSSA-N 0 0 455.966 3.914 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003328552 194284560 /nfs/dbraw/zinc/28/45/60/194284560.db2.gz VQFUJSHORZRXRV-MHZLTWQESA-N 0 0 471.513 3.789 50 10 JHCARN Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003381223 194309630 /nfs/dbraw/zinc/30/96/30/194309630.db2.gz WKIQVEOIQADHHV-UHFFFAOYSA-N 0 0 491.468 3.859 50 10 JHCARN COc1ccc([C@H]2[C@@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc3C(=O)N2C)cc1 ZINC000003657912 194354267 /nfs/dbraw/zinc/35/42/67/194354267.db2.gz LYSLVRLJGHASTR-SVBPBHIXSA-N 0 0 485.584 3.963 50 10 JHCARN C=C1C(N2CCN(c3ccc(OC)cc3)CC2)=NS(=O)(=O)C1c1cccc(Br)c1 ZINC000008587686 194457352 /nfs/dbraw/zinc/45/73/52/194457352.db2.gz DVRLMXKZJZQBOF-UHFFFAOYSA-N 0 0 476.396 3.753 50 10 JHCARN Cc1cccc(C)c1-n1nnnc1SCC(=O)N(Cc1ccc(N(C)C)cc1)C[C@@H]1CCCO1 ZINC000012633288 195065314 /nfs/dbraw/zinc/06/53/14/195065314.db2.gz NWNFSFBCFNVMKX-QFIPXVFZSA-N 0 0 480.638 3.645 50 10 JHCARN CCOC(=O)CCc1c(C)c2ccc([O-])c(C[NH2+]Cc3ccc(OC)c(OC)c3)c2oc1=O ZINC000012891610 195173334 /nfs/dbraw/zinc/17/33/34/195173334.db2.gz KDIDIMAVONKXQJ-UHFFFAOYSA-N 0 0 455.507 3.610 50 10 biogenic JHCARN COc1ccc(-c2c3c(c4n2-c2ccccc2N[C@H]4c2cc(O)ccc2O)n(C)c(=O)n(C)c3=O)cc1 ZINC000020898606 195240686 /nfs/dbraw/zinc/24/06/86/195240686.db2.gz AMJISXIYLMPLLU-QHCPKHFHSA-N 0 0 496.523 3.630 50 10 JHCARN COc1ccc([C@@H]2CC(=O)NC(NC(=O)c3ccc(Oc4ccccc4)cc3)=N2)c(OC)c1OC ZINC000020925126 195248927 /nfs/dbraw/zinc/24/89/27/195248927.db2.gz TWTBJFHZUKSPKI-FQEVSTJZSA-N 0 0 475.501 3.852 50 10 JHCARN COc1ccc(N2CCN(CC(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2)cc1 ZINC000057548143 195350753 /nfs/dbraw/zinc/35/07/53/195350753.db2.gz HFPUOWUDBJNPLC-NRFANRHFSA-N 0 0 472.589 3.947 50 10 JHCARN O=C1C=C2OC(=O)C[C@H](c3cccc4nccnc43)C2=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12 ZINC000096221954 129996568 /nfs/dbraw/zinc/99/65/68/129996568.db2.gz FTWAYIGGYPUCLB-CYBMUJFWSA-N 0 0 484.420 3.667 50 10 biogenic JHCARN COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C)cc2)OC32C(=O)c3ccccc3C2=O)c1 ZINC000096298803 130053094 /nfs/dbraw/zinc/05/30/94/130053094.db2.gz OQXSMTYVHUOXHF-HJOGWXRNSA-N 0 0 497.503 3.707 50 10 JHCARN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102862050 130333296 /nfs/dbraw/zinc/33/32/96/130333296.db2.gz CDYCBOBSXDNMEZ-YTFSRNRJSA-N 0 0 458.474 3.712 50 10 JHCARN CC(C)CN1C(=O)/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000002399475 519718970 /nfs/dbraw/zinc/71/89/70/519718970.db2.gz WPJCUJSJIUFXSO-IZILLXMLSA-N 0 0 480.615 3.697 50 10 JHCARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCc1ccccc1C ZINC000020205993 520619492 /nfs/dbraw/zinc/61/94/92/520619492.db2.gz FMYWHZPLEYYEBP-GQZSXMDHSA-N 0 0 498.586 3.594 50 10 JHCARN CCOC(=O)C1=C(C)SC(c2c(-c3ccc(CC)cc3)[nH]c3c2c(=O)[nH]c(=O)n3C)C1=O ZINC000046009377 521404747 /nfs/dbraw/zinc/40/47/47/521404747.db2.gz QIJWBNWJPKYCSP-UHFFFAOYSA-N 0 0 453.520 3.704 50 10 JHCARN CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c(OC)c2)SC1=S ZINC000006470535 521516138 /nfs/dbraw/zinc/51/61/38/521516138.db2.gz JCSCIXCELUUPFP-LFIBNONCSA-N 0 0 480.545 3.592 50 10 JHCARN COc1cc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)ccc1OCCc1ccccc1 ZINC000016264830 521949236 /nfs/dbraw/zinc/94/92/36/521949236.db2.gz SIJQWIBQOISDDN-KQWNVCNZSA-N 0 0 491.569 3.770 50 10 JHCARN CN(C)c1ccc(CNC(=O)C2CCN(c3nccn4nc(-c5ccccc5)cc34)CC2)cc1 ZINC000033266612 522185195 /nfs/dbraw/zinc/18/51/95/522185195.db2.gz ASHDRFIYSPGWML-UHFFFAOYSA-N 0 0 454.578 3.995 50 10 JHCARN COC(=O)c1cnn2c1[nH]c(CSc1nnc3c4ccccc4nc(-c4ccccc4)n13)cc2=O ZINC000021726932 522352480 /nfs/dbraw/zinc/35/24/80/522352480.db2.gz VPMKYUVBNJZOME-UHFFFAOYSA-N 0 0 483.513 3.772 50 10 JHCARN CC[C@H](C)N1C(=O)/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000008772092 523944958 /nfs/dbraw/zinc/94/49/58/523944958.db2.gz OHTUEZHHJSLYBA-BBMJWPBGSA-N 0 0 480.615 3.840 50 10 JHCARN COCCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O ZINC000016805819 523966387 /nfs/dbraw/zinc/96/63/87/523966387.db2.gz GMKMFWGULAJRHE-UNOMPAQXSA-N 0 0 480.615 3.771 50 10 JHCARN 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CN(C)c1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 ZINC000023745227 556087202 /nfs/dbraw/zinc/08/72/02/556087202.db2.gz RDOYUDWGFGKCBH-UHFFFAOYSA-N 0 0 481.574 3.597 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(NC[C@@H]3CCCO3)nc12 ZINC000016729513 556155286 /nfs/dbraw/zinc/15/52/86/556155286.db2.gz ZXHKGYNAHDMLQJ-JIHKLPAASA-N 0 0 470.620 3.738 50 10 JHCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000024875136 556161851 /nfs/dbraw/zinc/16/18/51/556161851.db2.gz INXQBBWOVDFTAP-UHFFFAOYSA-N 0 0 496.545 3.553 50 10 JHCARN CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1[O-] ZINC000016876884 556170972 /nfs/dbraw/zinc/17/09/72/556170972.db2.gz IVJPBLJTIJBVJZ-UHFFFAOYSA-N 0 0 464.518 3.949 50 10 JHCARN COc1ccc(N2CCN(c3nc4ccc(C)cn4c(=O)c3C=C3SC(=S)NC3=O)CC2)cc1 ZINC000027020602 556270778 /nfs/dbraw/zinc/27/07/78/556270778.db2.gz FABLEEMXRFBWCG-UYRXBGFRSA-N 0 0 493.614 3.667 50 10 JHCARN CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000018115845 556289655 /nfs/dbraw/zinc/28/96/55/556289655.db2.gz UMLULVIXRRRYMS-VABKMULXSA-N 0 0 467.477 3.780 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@@H]3c3ccccc3C)C(=O)c3ccccc3C2=O)cc1OC ZINC000018144892 556294043 /nfs/dbraw/zinc/29/40/43/556294043.db2.gz JIWMDXCGEGFEFD-TZRRMPRUSA-N 0 0 497.503 3.707 50 10 JHCARN COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000013109940 556310414 /nfs/dbraw/zinc/31/04/14/556310414.db2.gz MGLIGAARPHLSHI-UHFFFAOYSA-N 0 0 464.861 3.502 50 10 JHCARN Cc1ccc2nc(N3C[C@@H](C)O[C@@H](C)C3)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000018245912 556315550 /nfs/dbraw/zinc/31/55/50/556315550.db2.gz ADHSLZCRKXTXIJ-LCMQXORKSA-N 0 0 496.614 3.611 50 10 JHCARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc4nonc43)C2=O)cc1 ZINC000054360627 569590067 /nfs/dbraw/zinc/59/00/67/569590067.db2.gz AJQUBQVXTNMDNV-ATVHPVEESA-N 0 0 454.533 3.852 50 10 JHCARN Cc1c(C)n(-c2cccc(F)c2)c2ncn(CCC(=O)NCc3ccc(N(C)C)cc3)c(=O)c12 ZINC000032999266 569613591 /nfs/dbraw/zinc/61/35/91/569613591.db2.gz NIFCAQIQISGDAP-UHFFFAOYSA-N 0 0 461.541 3.716 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3cccc(Cn4c(=O)c5cccn5c5cccnc54)c3)CC2)cc1 ZINC000033012126 569617329 /nfs/dbraw/zinc/61/73/29/569617329.db2.gz RHSKYLAJSHHAOV-UHFFFAOYSA-N 0 0 493.567 3.669 50 10 JHCARN COc1ccc(N2CCN(c3ccnc(SCC(=O)Nc4ccc(C)c(F)c4)n3)CC2)cc1 ZINC000033309938 569622822 /nfs/dbraw/zinc/62/28/22/569622822.db2.gz WYCYGEHJYDRCSZ-UHFFFAOYSA-N 0 0 467.570 3.990 50 10 JHCARN CN(C)c1ccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)NC2CCCCC2)cc1 ZINC000064862356 569639636 /nfs/dbraw/zinc/63/96/36/569639636.db2.gz UFKCCNUIUQAOON-UHFFFAOYSA-N 0 0 456.612 3.636 50 10 JHCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1cccc(OC)c1O)N2 ZINC000065298290 569670722 /nfs/dbraw/zinc/67/07/22/569670722.db2.gz PXTYXZIFDBSSPD-LJQANCHMSA-N 0 0 467.522 3.602 50 10 biogenic JHCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OC)cc1)C[C@H](c1cccc(OC)c1O)N2 ZINC000065298233 569670750 /nfs/dbraw/zinc/67/07/50/569670750.db2.gz ASKNPXREEQUYLS-OAQYLSRUSA-N 0 0 453.539 3.882 50 10 biogenic JHCARN COc1ccccc1-c1coc2c(ccc([O-])c2C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)c1=O ZINC000085387545 569709886 /nfs/dbraw/zinc/70/98/86/569709886.db2.gz PXOCXEJSQLPICL-ZWKOTPCHSA-N 0 0 470.525 3.955 50 10 JHCARN CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(-c3cccnc3)c([O-])c(C[NH2+]C)c21 ZINC000085392408 569709911 /nfs/dbraw/zinc/70/99/11/569709911.db2.gz FSXTWCLXGRVASJ-UHFFFAOYSA-N 0 0 493.585 3.816 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1cc(OC)ccc1OC)C(=O)CC(C)(C)C ZINC000035963758 569738026 /nfs/dbraw/zinc/73/80/26/569738026.db2.gz HXLIFUPNXUOCRU-QHCPKHFHSA-N 0 0 498.624 3.631 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1cc(OC)ccc1OC)C(=O)CC(C)(C)C ZINC000035963760 569738089 /nfs/dbraw/zinc/73/80/89/569738089.db2.gz HXLIFUPNXUOCRU-HSZRJFAPSA-N 0 0 498.624 3.631 50 10 JHCARN O=C1C2=CC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C=C1COCCOCCOCCOC2 ZINC000100736851 569768296 /nfs/dbraw/zinc/76/82/96/569768296.db2.gz GUJVZRJZTRYCCS-QURGRASLSA-N 0 0 462.415 3.704 50 10 JHCARN Cc1cccc(-c2c3c(c4n2-c2ccccc2N[C@@H]4c2cccc(O)c2O)n(C)c(=O)n(C)c3=O)c1 ZINC000036365367 569772855 /nfs/dbraw/zinc/77/28/55/569772855.db2.gz PHSRKRUOWIGMGG-JOCHJYFZSA-N 0 0 480.524 3.929 50 10 JHCARN COc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1 ZINC000036683809 569779900 /nfs/dbraw/zinc/77/99/00/569779900.db2.gz HVGFONQRALEEQW-RUZDIDTESA-N 0 0 472.589 3.616 50 10 JHCARN COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1 ZINC000036683785 569779927 /nfs/dbraw/zinc/77/99/27/569779927.db2.gz XGMJCAGQZBRCDJ-AREMUKBSSA-N 0 0 472.589 3.616 50 10 JHCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)N2CCc3ccccc3C2)cc1 ZINC000036683834 569779938 /nfs/dbraw/zinc/77/99/38/569779938.db2.gz KDMNFWQZHLHDBH-VWLOTQADSA-N 0 0 487.560 3.515 50 10 JHCARN CCN(CC)c1ccc(CN(CCOC)C(=O)C(C)C)c(OS(=O)(=O)c2ccc(OC)cc2)c1 ZINC000037423651 569788816 /nfs/dbraw/zinc/78/88/16/569788816.db2.gz SEZZECCPRTWQIK-UHFFFAOYSA-N 0 0 492.638 3.940 50 10 JHCARN CCCCN1C(=O)/C(=C\c2c(NCCCOCC)nc3c(C)cccn3c2=O)SC1=S ZINC000039729115 569811145 /nfs/dbraw/zinc/81/11/45/569811145.db2.gz NSMOKPGRFRPEFT-SAPNQHFASA-N 0 0 460.625 3.843 50 10 JHCARN CCOc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1OC ZINC000108634978 569859625 /nfs/dbraw/zinc/85/96/25/569859625.db2.gz NNPCIZGHHUFQHA-UNOMPAQXSA-N 0 0 458.561 3.942 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]23)cc1 ZINC000169687533 569871346 /nfs/dbraw/zinc/87/13/46/569871346.db2.gz YOZRGPRGGUCZAB-VSKRKVRLSA-N 0 0 482.448 3.598 50 10 JHCARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000245236221 570056940 /nfs/dbraw/zinc/05/69/40/570056940.db2.gz QYJVHFREOZUEMC-KTIHBUSBSA-N 0 0 495.329 3.601 50 10 JHCARN COc1cccc(N2C(=O)[C@@H]3[C@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1 ZINC000245266152 570060988 /nfs/dbraw/zinc/06/09/88/570060988.db2.gz ITCQMQJPRGFTLU-ZRBLBEILSA-N 0 0 467.477 3.699 50 10 JHCARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000252671517 570092413 /nfs/dbraw/zinc/09/24/13/570092413.db2.gz NKAUIIBOXDOGLC-JOCHJYFZSA-N 0 0 482.005 3.518 50 10 JHCARN O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000001107434 194025856 /nfs/dbraw/zinc/02/58/56/194025856.db2.gz KRXPYMYTXNKEIY-PQDCBLBRSA-N 0 0 481.624 3.928 50 10 JHCARN O=C1/C(=C\c2c(=O)n3ccccc3nc2NCCc2ccccc2)SC(=S)N1C[C@@H]1CCCO1 ZINC000001146559 194048140 /nfs/dbraw/zinc/04/81/40/194048140.db2.gz YANGOEUBGSIDGO-XTFSCAMASA-N 0 0 492.626 3.729 50 10 JHCARN COc1cc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)ccc1OCCC(C)C ZINC000001162607 194055559 /nfs/dbraw/zinc/05/55/59/194055559.db2.gz HYWCYZYQHNFHJZ-CLXYIWAZSA-N 0 0 455.623 3.508 50 10 JHCARN COc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S ZINC000001176896 194061999 /nfs/dbraw/zinc/06/19/99/194061999.db2.gz DPIWKIBHDQAAPA-UYRXBGFRSA-N 0 0 458.561 3.942 50 10 JHCARN O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CCCCC2)SC(=S)N1Cc1ccco1 ZINC000001252821 194080182 /nfs/dbraw/zinc/08/01/82/194080182.db2.gz RISBZALGAXPXIW-GHRIWEEISA-N 0 0 452.561 3.679 50 10 JHCARN Cc1ccc2nc(N3CCOCC3)c(/C=C3/SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(=O)n2c1 ZINC000001258783 194080652 /nfs/dbraw/zinc/08/06/52/194080652.db2.gz OUMQFDZHKRFVJP-TYSUYXETSA-N 0 0 492.626 3.802 50 10 JHCARN COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)c2ccccc2)C1=O ZINC000001780486 194139024 /nfs/dbraw/zinc/13/90/24/194139024.db2.gz QTXKEFMOTWNNJH-SULWINFOSA-N 0 0 466.588 3.715 50 10 JHCARN COc1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(C(C)C)C3=O)C2=O)cc1 ZINC000001831050 194147945 /nfs/dbraw/zinc/14/79/45/194147945.db2.gz NJVBKPDYRDEWHY-VXPUYCOJSA-N 0 0 467.572 3.660 50 10 JHCARN Cc1ccc(CN2c3ccc(Br)cc3/C(=C3/SC(N4CCOCC4)=NC3=O)C2=O)cc1 ZINC000002332475 194159925 /nfs/dbraw/zinc/15/99/25/194159925.db2.gz JDBAVPCFBKIAKB-VXPUYCOJSA-N 0 0 498.402 3.977 50 10 JHCARN CCNc1nc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2c(NCC)n1 ZINC000003220965 194242451 /nfs/dbraw/zinc/24/24/51/194242451.db2.gz CAPFIJTYQYVWKT-UHFFFAOYSA-N 0 0 474.900 3.786 50 10 JHCARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1 ZINC000003272381 194258818 /nfs/dbraw/zinc/25/88/18/194258818.db2.gz ZKIIVFMRVDAILF-UHFFFAOYSA-N 0 0 482.464 3.602 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003385301 194310478 /nfs/dbraw/zinc/31/04/78/194310478.db2.gz ZKEYCAKTMAJPRP-UHFFFAOYSA-N 0 0 481.455 3.869 50 10 JHCARN CCOC(=O)C1=C(C)NC(SCC(=O)c2ccc(O)c(O)c2)=N[C@H]1c1ccc(OC)cc1 ZINC000006227869 194421224 /nfs/dbraw/zinc/42/12/24/194421224.db2.gz AZQWSOIPETVAMG-NRFANRHFSA-N 0 0 456.520 3.560 50 10 JHCARN COCCN1C(=O)/C(=C/c2c(Oc3ccccc3C)nc3ccccn3c2=O)SC1=S ZINC000009158997 194575463 /nfs/dbraw/zinc/57/54/63/194575463.db2.gz QUAMPXYUQSRLDM-LGMDPLHJSA-N 0 0 453.545 3.643 50 10 JHCARN CN(Cc1ccc(N2CCOCC2)cc1)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000012609049 195053367 /nfs/dbraw/zinc/05/33/67/195053367.db2.gz KKKKQVSIMVOTAE-GDLZYMKVSA-N 0 0 484.600 3.603 50 10 JHCARN CCCCn1c(=O)c2sccc2nc1SCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000057426419 195340790 /nfs/dbraw/zinc/34/07/90/195340790.db2.gz PJSNRCLRGSCFML-UHFFFAOYSA-N 0 0 472.636 3.708 50 10 JHCARN O=C1c2ccccc2C(=O)C12[C@@H]1C(=O)N(c3ccc(Oc4ccccc4)cc3)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000102877473 130350433 /nfs/dbraw/zinc/35/04/33/130350433.db2.gz JQFKTQNTCKOMTK-VXNXHJTFSA-N 0 0 478.504 3.881 50 10 JHCARN CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OC(=O)c4ccccc4)cc3)C2=N)S1 ZINC000020208735 519766662 /nfs/dbraw/zinc/76/66/62/519766662.db2.gz VDRYRZDYRZTJAK-YFGLPBLDSA-N 0 0 496.570 3.553 50 10 JHCARN CCOCCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccccc2)C1=O ZINC000033566963 519899317 /nfs/dbraw/zinc/89/93/17/519899317.db2.gz PCCDMSHXXOPQAM-XDJHFCHBSA-N 0 0 480.615 3.934 50 10 JHCARN CCCCOc1ccc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1OCC ZINC000013643951 520855609 /nfs/dbraw/zinc/85/56/09/520855609.db2.gz RXYFZOMWLMTOFX-PWDRBQJJSA-N 0 0 455.623 3.653 50 10 JHCARN CCN(CC)c1ccc(CN(CC(C)C)C(=O)COC)c(OS(=O)(=O)c2ccc(OC)cc2)c1 ZINC000037422463 520891963 /nfs/dbraw/zinc/89/19/63/520891963.db2.gz IHUNHAOSJQIVOW-UHFFFAOYSA-N 0 0 492.638 3.940 50 10 JHCARN CCN(CC)c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000033383966 520929200 /nfs/dbraw/zinc/92/92/00/520929200.db2.gz NJHUHTPQFUALKE-XDHOZWIPSA-N 0 0 494.598 3.671 50 10 JHCARN CCOC(=O)C1=C(C)SC(c2c(-c3ccc(C)c(C)c3)[nH]c3c2c(=O)n(C)c(=O)n3C)C1=O ZINC000086076731 521404681 /nfs/dbraw/zinc/40/46/81/521404681.db2.gz HHLYNRQPELNBLA-UHFFFAOYSA-N 0 0 467.547 3.768 50 10 JHCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OCc4cccc(C)c4)cc3)C2=N)S1 ZINC000020208376 521629824 /nfs/dbraw/zinc/62/98/24/521629824.db2.gz NLJDCLMOQACASN-VKGGKSIRSA-N 0 0 468.560 3.585 50 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CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OC)c(OC)c1)C[C@@H](c1ccccc1O)N2 ZINC000065297886 569670589 /nfs/dbraw/zinc/67/05/89/569670589.db2.gz XBDZVEOHYZDOPW-FQEVSTJZSA-N 0 0 453.539 3.882 50 10 biogenic JHCARN COc1ccc(N2CCN(C(=O)c3nnn(-c4ccccc4Cl)c3-c3cccnc3)CC2)cc1 ZINC000067262576 569683101 /nfs/dbraw/zinc/68/31/01/569683101.db2.gz XXSYWYICBSRMLV-UHFFFAOYSA-N 0 0 474.952 3.954 50 10 JHCARN CN(C)c1ccc(CNC(=O)C[C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000035559241 569703725 /nfs/dbraw/zinc/70/37/25/569703725.db2.gz KVHAZXMEEYPNIJ-RUZDIDTESA-N 0 0 481.593 3.886 50 10 JHCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@H](C(=O)NCc4ccccc4)[C@@H]3C2)cc1 ZINC000035871662 569718885 /nfs/dbraw/zinc/71/88/85/569718885.db2.gz XETUJKCQSOJMKH-BDYUSTAISA-N 0 0 457.574 3.888 50 10 JHCARN COc1ccc(CCNC(=O)c2c3ccccn3c3c2C(=O)c2ccccc2C3=O)cc1OC ZINC000095478617 569724454 /nfs/dbraw/zinc/72/44/54/569724454.db2.gz MXKBWQRRPYKTHT-UHFFFAOYSA-N 0 0 454.482 3.704 50 10 JHCARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000096572139 569741364 /nfs/dbraw/zinc/74/13/64/569741364.db2.gz MYSFWULYBYQNFF-MFOYZWKCSA-N 0 0 489.487 3.952 50 10 JHCARN Cc1cc(C(=O)CN2CCN(C(=O)c3cccs3)CC2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000036450910 569776129 /nfs/dbraw/zinc/77/61/29/569776129.db2.gz DVWOOJHAYSTJHP-UHFFFAOYSA-N 0 0 451.548 3.525 50 10 JHCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)N2CCc3ccccc3C2)cc1 ZINC000036683825 569779935 /nfs/dbraw/zinc/77/99/35/569779935.db2.gz BGFNGIPXXYFDIO-VWLOTQADSA-N 0 0 478.543 3.885 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]23)cc1 ZINC000101099834 569782599 /nfs/dbraw/zinc/78/25/99/569782599.db2.gz GRCNEYWMYYTEJQ-BDTNDASRSA-N 0 0 482.448 3.598 50 10 JHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N21 ZINC000101342740 569793663 /nfs/dbraw/zinc/79/36/63/569793663.db2.gz HHSCJNGFGUWKRA-QPXUXIHVSA-N 0 0 472.541 3.903 50 10 JHCARN CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@H](C)C2)SC1=S ZINC000039716379 569811125 /nfs/dbraw/zinc/81/11/25/569811125.db2.gz JTSOONOKRIUKBG-JWOSTGPPSA-N 0 0 472.636 3.616 50 10 JHCARN CN(C)c1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCOCC2)cc1 ZINC000039959693 569812578 /nfs/dbraw/zinc/81/25/78/569812578.db2.gz DDVWWEFMDIBEQC-IBGZPJMESA-N 0 0 474.677 3.842 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(N3CCSCC3)nc12 ZINC000102436767 569813144 /nfs/dbraw/zinc/81/31/44/569813144.db2.gz LRPCHIFCNRQWKT-GHRIWEEISA-N 0 0 472.661 3.700 50 10 JHCARN Cc1cc(C(=O)[C@H](C)OC(=O)CN(C)c2ncccn2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000040087937 569815956 /nfs/dbraw/zinc/81/59/56/569815956.db2.gz DVQHHFNOFJDTIH-INIZCTEOSA-N 0 0 458.465 3.736 50 10 JHCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NCCc4cccs4)[C@@H]3C2)cc1 ZINC000169679482 569869712 /nfs/dbraw/zinc/86/97/12/569869712.db2.gz JPQXKFRIXITKSN-RSXGOPAZSA-N 0 0 477.630 3.992 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]23)cc1 ZINC000169694384 569871444 /nfs/dbraw/zinc/87/14/44/569871444.db2.gz YZLMQFDOSNTTNR-SMIHKQSGSA-N 0 0 465.505 3.728 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1 ZINC000229449455 570040435 /nfs/dbraw/zinc/04/04/35/570040435.db2.gz HYYLXAPWWYFABG-ZLNRFVROSA-N 0 0 451.478 3.999 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4F)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000239046622 570048742 /nfs/dbraw/zinc/04/87/42/570048742.db2.gz FUSHGSHDLUSJRB-BDTNDASRSA-N 0 0 455.441 3.829 50 10 JHCARN COc1ccccc1N1C(=O)[C@@H]2[C@H](c3cccc(C)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000239432811 570052103 /nfs/dbraw/zinc/05/21/03/570052103.db2.gz WNOBUWCXKKCFJY-ZRBLBEILSA-N 0 0 467.477 3.699 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(I)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000239433182 570052165 /nfs/dbraw/zinc/05/21/65/570052165.db2.gz XHZJVTAXFNBTMO-BDTNDASRSA-N 0 0 579.346 3.995 50 10 JHCARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(F)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000240936857 570053036 /nfs/dbraw/zinc/05/30/36/570053036.db2.gz SFAMNCNUVWXZQD-ZRBLBEILSA-N 0 0 513.477 3.698 50 10 JHCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@H](C(=O)NCCc4cccs4)[C@H]3C2)cc1 ZINC000245279919 570061766 /nfs/dbraw/zinc/06/17/66/570061766.db2.gz JPQXKFRIXITKSN-AZGAKELHSA-N 0 0 477.630 3.992 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c(C)c1 ZINC000247879416 570070617 /nfs/dbraw/zinc/07/06/17/570070617.db2.gz QIYAGGMHLSUSOD-ZRBLBEILSA-N 0 0 451.478 3.999 50 10 JHCARN CCN(CC)c1ccc(C=c2sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)cc1 ZINC000252671737 570092581 /nfs/dbraw/zinc/09/25/81/570092581.db2.gz OCHNZTKAZKJPKH-QHCPKHFHSA-N 0 0 496.032 3.908 50 10 JHCARN COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253412043 570097817 /nfs/dbraw/zinc/09/78/17/570097817.db2.gz PSHUGFGQAKLOJD-OAQYLSRUSA-N 0 0 481.545 3.998 50 10 biogenic JHCARN O=C(NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001093859 194022695 /nfs/dbraw/zinc/02/26/95/194022695.db2.gz ASOOPYKACXHFKT-ZROIWOOFSA-N 0 0 464.322 3.904 50 10 JHCARN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)C1=O ZINC000001129156 194038031 /nfs/dbraw/zinc/03/80/31/194038031.db2.gz YRZZKOZJIPHKIV-VVSAQIQQSA-N 0 0 459.480 3.609 50 10 JHCARN COCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N(C)Cc2ccccc2)SC1=S ZINC000001745666 194133217 /nfs/dbraw/zinc/13/32/17/194133217.db2.gz GFDIFZZKEXBTOG-HMMYKYKNSA-N 0 0 494.642 3.877 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003437281 194324444 /nfs/dbraw/zinc/32/44/44/194324444.db2.gz OKXYNDAJXQDQKL-UHFFFAOYSA-N 0 0 459.449 3.612 50 10 JHCARN COc1ccc(N2CCN(C(=O)COC(=O)c3c4ccccc4nc4c3CCCC4)CC2)cc1 ZINC000003555402 194337210 /nfs/dbraw/zinc/33/72/10/194337210.db2.gz LKWIZRJBWWSTOQ-UHFFFAOYSA-N 0 0 459.546 3.628 50 10 JHCARN COc1ccc(N2CCN(C(=O)COC(=O)c3cc(Br)ccc3Cl)CC2)cc1 ZINC000003555534 194337400 /nfs/dbraw/zinc/33/74/00/194337400.db2.gz JCALODIZEOCBFO-UHFFFAOYSA-N 0 0 467.747 3.617 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2)cc1 ZINC000004001749 194368438 /nfs/dbraw/zinc/36/84/38/194368438.db2.gz ZZXYDUGSSGIMAF-UHFFFAOYSA-N 0 0 469.538 3.598 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2F)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000004175312 194382800 /nfs/dbraw/zinc/38/28/00/194382800.db2.gz KBFIMIHUVSWUHB-FDFHNCONSA-N 0 0 471.440 3.529 50 10 JHCARN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000008451816 194451290 /nfs/dbraw/zinc/45/12/90/194451290.db2.gz KZDRVMQOAFAIOP-SRZZPIQSSA-N 0 0 472.501 3.663 50 10 JHCARN CC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1C ZINC000009612454 194817545 /nfs/dbraw/zinc/81/75/45/194817545.db2.gz WJOBXXNOYZVXCK-OAHLLOKOSA-N 0 0 458.470 3.794 50 10 JHCARN CCOCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCC(C)CC2)SC1=S ZINC000012621463 195057060 /nfs/dbraw/zinc/05/70/60/195057060.db2.gz MOURTYROJDBRSD-XDJHFCHBSA-N 0 0 486.663 3.867 50 10 JHCARN COc1ccc(N2CCN([C@@H](CNC(=O)c3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000020614518 195186527 /nfs/dbraw/zinc/18/65/27/195186527.db2.gz DCEPRLPIRHGOON-DEOSSOPVSA-N 0 0 459.546 3.717 50 10 JHCARN COc1ccc(N2CCN([C@@H](CNC(=O)c3cccc(OC)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000020614503 195186772 /nfs/dbraw/zinc/18/67/72/195186772.db2.gz GBTDPPDQODSNRR-VWLOTQADSA-N 0 0 489.572 3.726 50 10 JHCARN COc1ccc(CCNC(=O)[C@@H]2Cc3ccccc3N3CCN(c4ccc(OC)cc4)C[C@H]23)cc1 ZINC000096456829 130084658 /nfs/dbraw/zinc/08/46/58/130084658.db2.gz UUAQHJIOIPZGRF-IXCJQBJRSA-N 0 0 471.601 3.930 50 10 JHCARN Cc1cc(C(=O)COC(=O)C(=Cc2ccccc2)n2nnnc2C)c(C)n1-c1ccc2c(c1)OCO2 ZINC000096506679 130112757 /nfs/dbraw/zinc/11/27/57/130112757.db2.gz ZSTCZFCBFGZJLB-WSDLNYQXSA-N 0 0 485.500 3.542 50 10 JHCARN CC(C)Sc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000008613813 519788623 /nfs/dbraw/zinc/78/86/23/519788623.db2.gz JWAZZZAOESBKHF-QGZVFWFLSA-N 0 0 483.059 3.526 50 10 JHCARN CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000016247188 520360112 /nfs/dbraw/zinc/36/01/12/520360112.db2.gz RLTVWIUZNYQOCN-GIJQJNRQSA-N 0 0 480.571 3.565 50 10 JHCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000002916726 520690802 /nfs/dbraw/zinc/69/08/02/520690802.db2.gz YBDKAJWWYLFOBF-UHFFFAOYSA-N 0 0 495.782 3.995 50 10 JHCARN CCOC(=O)C1=C(C)SC(c2c(-c3ccc(CC)cc3)[nH]c3c2c(=O)n(C)c(=O)n3C)C1=O ZINC000046009381 521405310 /nfs/dbraw/zinc/40/53/10/521405310.db2.gz RRBPFHPHOJNVSS-UHFFFAOYSA-N 0 0 467.547 3.714 50 10 JHCARN CCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)sc2c1CCCC2 ZINC000015441623 521408418 /nfs/dbraw/zinc/40/84/18/521408418.db2.gz UPHUPTOYTHDJCK-UHFFFAOYSA-N 0 0 457.596 3.573 50 10 JHCARN CCN1C(=O)/C(=C\c2nc3ccc(I)cc3c(=O)n2CC)c2ccccc21 ZINC000008838034 521516858 /nfs/dbraw/zinc/51/68/58/521516858.db2.gz UGBMCEUWOAKPJW-QINSGFPZSA-N 0 0 471.298 3.928 50 10 JHCARN COc1cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000020356343 521958390 /nfs/dbraw/zinc/95/83/90/521958390.db2.gz IOBFNAOGAPSEDI-WTCJYIDHSA-N 0 0 489.557 3.895 50 10 JHCARN COC(=O)c1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000048990191 522079544 /nfs/dbraw/zinc/07/95/44/522079544.db2.gz YONUEBRLRGUBFQ-UHFFFAOYSA-N 0 0 460.939 3.906 50 10 JHCARN CC[C@@H](C)N1C(=O)/C(=C\c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S ZINC000033436759 522105163 /nfs/dbraw/zinc/10/51/63/522105163.db2.gz XHEGALNPEGEXHT-NIRMRBTQSA-N 0 0 458.609 3.594 50 10 JHCARN CN(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3nc4cc(Br)ccc4[nH]3)C2)cc1 ZINC000033071345 522199571 /nfs/dbraw/zinc/19/95/71/522199571.db2.gz LJSXFQQYJBWHAX-MRXNPFEDSA-N 0 0 456.388 3.924 50 10 JHCARN CN(C)c1ccc([C@H](CNC(=O)COc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914088 522247210 /nfs/dbraw/zinc/24/72/10/522247210.db2.gz NWHINHYFZGIERS-MHZLTWQESA-N 0 0 476.596 3.950 50 10 JHCARN COc1ccc(-c2cnn3c2nc(C)cc3C)cc1S(=O)(=O)NCc1ccc(N(C)C)cc1 ZINC000033298126 523155176 /nfs/dbraw/zinc/15/51/76/523155176.db2.gz WVKHRIGYNNGOFS-UHFFFAOYSA-N 0 0 465.579 3.566 50 10 JHCARN COCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3cc(C)ccc3C)C2=O)SC1=S ZINC000016730340 523272230 /nfs/dbraw/zinc/27/22/30/523272230.db2.gz ZKCCVLBCQGDSOD-DQRAZIAOSA-N 0 0 495.626 3.897 50 10 JHCARN COCCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccccc2)C1=O ZINC000033436360 523381627 /nfs/dbraw/zinc/38/16/27/523381627.db2.gz ZPTCGIWWBZNDNI-NBVRZTHBSA-N 0 0 466.588 3.544 50 10 JHCARN COCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)SC1=S ZINC000016730674 523787594 /nfs/dbraw/zinc/78/75/94/523787594.db2.gz LBOSNHFGOXBNRC-MRCUWXFGSA-N 0 0 481.599 3.507 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2C)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000013304627 524396186 /nfs/dbraw/zinc/39/61/86/524396186.db2.gz OXUIUSNSOPMBHV-VABKMULXSA-N 0 0 467.477 3.699 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3c(C)sc4c3ncn(C3CCCC3)c4=O)CC2)cc1 ZINC000065297641 524417706 /nfs/dbraw/zinc/41/77/06/524417706.db2.gz FQLPGCNETVHFCM-UHFFFAOYSA-N 0 0 452.580 3.853 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3cc4c(ccn(Cc5cccs5)c4=O)nc3C)CC2)cc1 ZINC000008605389 524419953 /nfs/dbraw/zinc/41/99/53/524419953.db2.gz IGIKLVMHBOGFLF-UHFFFAOYSA-N 0 0 474.586 3.786 50 10 JHCARN Cc1ccc(CN2C(=O)/C(=C/c3c(=O)n4cccc(C)c4nc3N3CCOCC3)SC2=S)cc1 ZINC000001147270 524427360 /nfs/dbraw/zinc/42/73/60/524427360.db2.gz QLTSRRMBKOHOEF-ZHZULCJRSA-N 0 0 492.626 3.549 50 10 JHCARN Cc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C)cc2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000018179949 524432622 /nfs/dbraw/zinc/43/26/22/524432622.db2.gz MEHQTIIZWCGPQP-HJOGWXRNSA-N 0 0 465.505 3.994 50 10 JHCARN COc1ccccc1OCCOc1c(OC)cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1OC ZINC000020236550 524677722 /nfs/dbraw/zinc/67/77/22/524677722.db2.gz VZGYUXYWJDXAFF-DSFPOXDTSA-N 0 0 479.489 3.621 50 10 JHCARN Cc1ccccc1Oc1nccnc1N1CCC[C@H](C(=O)NCc2ccc(N3CCOCC3)cc2)C1 ZINC000033289200 525325228 /nfs/dbraw/zinc/32/52/28/525325228.db2.gz HSWVJISDCOVHCU-QHCPKHFHSA-N 0 0 487.604 3.947 50 10 JHCARN Cc1ccc(-c2c3c(c4n2-c2ccccc2N[C@@H]4c2cccc(O)c2O)n(C)c(=O)n(C)c3=O)cc1 ZINC000021659005 525709465 /nfs/dbraw/zinc/70/94/65/525709465.db2.gz YNVPIIYCLXFRSD-JOCHJYFZSA-N 0 0 480.524 3.929 50 10 JHCARN Cc1cc(C(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)c(C)n1-c1cccc(F)c1 ZINC000008826349 526211516 /nfs/dbraw/zinc/21/15/16/526211516.db2.gz DYJNTGHMYQAXAJ-UHFFFAOYSA-N 0 0 459.477 3.878 50 10 JHCARN O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000002283889 526943267 /nfs/dbraw/zinc/94/32/67/526943267.db2.gz KRXPYMYTXNKEIY-KYYPIKSYSA-N 0 0 481.624 3.928 50 10 JHCARN Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2ccccc2O)Nc2ccccc2-3)c(=O)n(C)c1=O ZINC000021658944 527090658 /nfs/dbraw/zinc/09/06/58/527090658.db2.gz HVULIEWXVMYMLB-JOCHJYFZSA-N 0 0 450.498 3.915 50 10 JHCARN 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/nfs/dbraw/zinc/39/56/93/555395693.db2.gz XXEGVGFNLUSBFI-IBGZPJMESA-N 0 0 483.428 3.894 50 10 JHCARN O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)NCCc1cccs1 ZINC000009588285 555400386 /nfs/dbraw/zinc/40/03/86/555400386.db2.gz RCTLANDYTXYDQH-UHFFFAOYSA-N 0 0 453.903 3.693 50 10 JHCARN COc1ccc(N2CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)CC2)cc1 ZINC000009791859 555510775 /nfs/dbraw/zinc/51/07/75/555510775.db2.gz RXSIUNPXYVYSDY-XMMPIXPASA-N 0 0 488.613 3.928 50 10 JHCARN C[C@@H]1C[C@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)C1 ZINC000013619052 555537553 /nfs/dbraw/zinc/53/75/53/555537553.db2.gz UICGYMWJRHNAJH-IBJVWZFESA-N 0 0 484.647 3.557 50 10 JHCARN COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc4oc(=O)ccc4c3)C2=O)cc1 ZINC000010232868 555657685 /nfs/dbraw/zinc/65/76/85/555657685.db2.gz QUKXADQAWCFSIH-ZDLGFXPLSA-N 0 0 452.513 3.642 50 10 JHCARN COc1ccc2[nH]cc(CCNC(=O)CN3C(=O)/C(=C/c4ccc(F)cc4)SC3=S)c2c1 ZINC000010232973 555658326 /nfs/dbraw/zinc/65/83/26/555658326.db2.gz PETCHFSFWLSHAF-JMIUGGIZSA-N 0 0 469.563 3.876 50 10 JHCARN COc1ccccc1NC(=O)CCCN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000010383434 555702421 /nfs/dbraw/zinc/70/24/21/555702421.db2.gz UVRHKJVALDXLFP-UHFFFAOYSA-N 0 0 492.553 3.510 50 10 JHCARN CN(CCCC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000010383450 555702874 /nfs/dbraw/zinc/70/28/74/555702874.db2.gz WQQTXTFRZWIYHR-UHFFFAOYSA-N 0 0 480.517 3.641 50 10 JHCARN O=C(NC1=N[C@H](c2ccc(Br)cc2)CC(=O)N1)c1ccc(Br)cc1 ZINC000020530797 555798207 /nfs/dbraw/zinc/79/82/07/555798207.db2.gz RBCJHGWNNPOZSM-AWEZNQCLSA-N 0 0 451.118 3.559 50 10 JHCARN COc1ccc(N2CCN(C(=O)CN3c4cccnc4Sc4ccccc4C3=O)CC2)cc1 ZINC000015677998 555942485 /nfs/dbraw/zinc/94/24/85/555942485.db2.gz DLIAEHYMSDSWGM-UHFFFAOYSA-N 0 0 460.559 3.550 50 10 JHCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)CSc2nnc(-c3ccccc3F)n2C)cc1 ZINC000012552592 556036013 /nfs/dbraw/zinc/03/60/13/556036013.db2.gz FZBCPONMRYYDMR-FQEVSTJZSA-N 0 0 483.613 3.987 50 10 JHCARN Cc1cc(C(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000023556028 556078238 /nfs/dbraw/zinc/07/82/38/556078238.db2.gz SMHUBPCQSJGKNE-UHFFFAOYSA-N 0 0 492.359 3.991 50 10 JHCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(F)c2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914898 556179510 /nfs/dbraw/zinc/17/95/10/556179510.db2.gz SLSJAPZULGQWRP-AREMUKBSSA-N 0 0 482.625 3.734 50 10 JHCARN COc1ccc(N2CCN(C(=O)Cc3csc(NC(=O)c4ccc(Cl)cc4)n3)CC2)cc1 ZINC000016953834 556184761 /nfs/dbraw/zinc/18/47/61/556184761.db2.gz COKBCOLAZJILDV-UHFFFAOYSA-N 0 0 470.982 3.949 50 10 JHCARN COc1ccc(N2CCN([C@H](CNS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CC2)cc1 ZINC000025784828 556236318 /nfs/dbraw/zinc/23/63/18/556236318.db2.gz WYDUPMJEJGLJRZ-AREMUKBSSA-N 0 0 465.619 3.845 50 10 JHCARN Cc1c(N2C(=O)/C(=C\c3ccccc3[N+](=O)[O-])SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000026532010 556255752 /nfs/dbraw/zinc/25/57/52/556255752.db2.gz PZDSFWGKGQUWCU-SFQUDFHCSA-N 0 0 452.517 3.798 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2)OC32C(=O)c3ccccc3C2=O)cc1C ZINC000018061966 556281954 /nfs/dbraw/zinc/28/19/54/556281954.db2.gz QXBFNCLYLHXWGK-RJGXRXQPSA-N 0 0 451.478 3.999 50 10 JHCARN COc1ccc(O)c(CNn2c(=O)c3ccccc3nc2-c2cc(OC)c(OC)c(OC)c2)c1 ZINC000027531460 556292044 /nfs/dbraw/zinc/29/20/44/556292044.db2.gz ITCCEHNYNLLVJH-UHFFFAOYSA-N 0 0 463.490 3.547 50 10 JHCARN Cc1nnc(SCC(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)n1-c1ccccc1 ZINC000008707535 569594840 /nfs/dbraw/zinc/59/48/40/569594840.db2.gz WMXPAZLLGGNPOC-QHCPKHFHSA-N 0 0 465.623 3.942 50 10 JHCARN COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000061931388 569609489 /nfs/dbraw/zinc/60/94/89/569609489.db2.gz WJXQRCXCCSJIKS-HNNXBMFYSA-N 0 0 470.957 3.766 50 10 JHCARN Cc1ccc(-n2cc3c(n2)ncnc3N2CCC[C@H](C(=O)NCc3ccc(N(C)C)cc3)C2)cc1 ZINC000033273808 569622034 /nfs/dbraw/zinc/62/20/34/569622034.db2.gz JTCXGNDBLCQMPC-NRFANRHFSA-N 0 0 469.593 3.723 50 10 JHCARN COc1cc(Br)cc([C@H](c2ccccc2)N2CCN([C@H](C)C(=O)NC3CC3)CC2)c1O ZINC000095948660 569731308 /nfs/dbraw/zinc/73/13/08/569731308.db2.gz QQMRQYDLHPOYTP-ZHRRBRCNSA-N 0 0 488.426 3.537 50 10 JHCARN COc1ccc(C(=O)N(C)CC(=O)N2N=C(c3cccn3C)C[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000035963796 569738055 /nfs/dbraw/zinc/73/80/55/569738055.db2.gz ONTSOBMUAMTGJX-DEOSSOPVSA-N 0 0 490.560 3.501 50 10 JHCARN CCN(CC)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccco2)c(OS(=O)(=O)CC)c1 ZINC000036008709 569748011 /nfs/dbraw/zinc/74/80/11/569748011.db2.gz XCFVVBDCTGZALR-HXUWFJFHSA-N 0 0 464.584 3.676 50 10 JHCARN CC(=O)Nc1cc(/N=N/c2ccc(N(CCOC(C)=O)CCOC(C)=O)cc2)ccc1[N+](=O)[O-] ZINC000098214396 569750962 /nfs/dbraw/zinc/75/09/62/569750962.db2.gz AQMBXXOAUHJZIT-OCOZRVBESA-N 0 0 471.470 3.901 50 10 JHCARN Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]32)cc1 ZINC000100324000 569757366 /nfs/dbraw/zinc/75/73/66/569757366.db2.gz GRCNEYWMYYTEJQ-FDFHNCONSA-N 0 0 482.448 3.598 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cccc(F)c2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000100483196 569761898 /nfs/dbraw/zinc/76/18/98/569761898.db2.gz XUOKUWVPQGJENZ-FKBYEOEOSA-N 0 0 455.441 3.829 50 10 JHCARN COc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)c1 ZINC000100542049 569764088 /nfs/dbraw/zinc/76/40/88/569764088.db2.gz MTMGLTAPFJAQPJ-VABKMULXSA-N 0 0 467.477 3.699 50 10 JHCARN COc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)c1 ZINC000036683801 569779845 /nfs/dbraw/zinc/77/98/45/569779845.db2.gz QOKRDAOZBQVTDJ-AREMUKBSSA-N 0 0 472.589 3.616 50 10 JHCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2[N+](=O)[O-])N2CCc3ccccc3C2)cc1 ZINC000036683829 569779866 /nfs/dbraw/zinc/77/98/66/569779866.db2.gz GGCMBHFGCQZDPB-VWLOTQADSA-N 0 0 487.560 3.515 50 10 JHCARN COc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)c1 ZINC000101130198 569783976 /nfs/dbraw/zinc/78/39/76/569783976.db2.gz MTMGLTAPFJAQPJ-ZRBLBEILSA-N 0 0 467.477 3.699 50 10 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50 10 JHCARN COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1OCc1ccc2c(c1)OCO2 ZINC000020154836 521944261 /nfs/dbraw/zinc/94/42/61/521944261.db2.gz IJOUOMSXLRNKIK-PASMBLJUSA-N 0 0 482.543 3.943 50 10 JHCARN COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013940655 521956612 /nfs/dbraw/zinc/95/66/12/521956612.db2.gz ICDOEEKILAQMMK-XTCJMLNKSA-N 0 0 468.407 3.553 50 10 JHCARN COC(=O)c1ccc2c(c1)nc(N1CCN(c3ccc(OC)cc3)CC1)n(-c1cccc(C)c1)c2=O ZINC000049006444 522183711 /nfs/dbraw/zinc/18/37/11/522183711.db2.gz LVZPBMAPEVKZED-UHFFFAOYSA-N 0 0 484.556 3.816 50 10 JHCARN CN(C)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 ZINC000033131382 522202428 /nfs/dbraw/zinc/20/24/28/522202428.db2.gz QHJJBMRNXQEHCQ-UHFFFAOYSA-N 0 0 450.004 3.901 50 10 JHCARN COc1ccc(CN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CCCC3)SC2=S)cc1 ZINC000016733022 524018964 /nfs/dbraw/zinc/01/89/64/524018964.db2.gz UJVFIAOAPRTCAI-RGEXLXHISA-N 0 0 478.599 3.705 50 10 JHCARN COc1ccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCCCC5)CC2)cc1 ZINC000021882523 524411150 /nfs/dbraw/zinc/41/11/50/524411150.db2.gz ROCZELTXIYECCX-UHFFFAOYSA-N 0 0 466.607 3.544 50 10 JHCARN COc1ccc(N2CCN(C(=O)CSc3nnc(C(=O)Nc4ccc(C)cc4)s3)CC2)cc1 ZINC000033011761 524412887 /nfs/dbraw/zinc/41/28/87/524412887.db2.gz MQBIOSBGBGAXRI-UHFFFAOYSA-N 0 0 483.619 3.548 50 10 JHCARN COc1ccc(N2CCN(C(=O)Cc3csc4nc(-c5ccc(OC)c(OC)c5)cn34)CC2)cc1 ZINC000065079543 524416028 /nfs/dbraw/zinc/41/60/28/524416028.db2.gz LRQZPSYKCZGXCB-UHFFFAOYSA-N 0 0 492.601 3.980 50 10 JHCARN COc1ccc(N2CCN(c3ccnc(SCC(=O)Nc4ccc(F)cc4F)n3)CC2)cc1 ZINC000033309932 524436342 /nfs/dbraw/zinc/43/63/42/524436342.db2.gz IVJPFIHEZWDQLO-UHFFFAOYSA-N 0 0 471.533 3.821 50 10 JHCARN COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc(N(C)C)cc2)cc1 ZINC000018215129 524527358 /nfs/dbraw/zinc/52/73/58/524527358.db2.gz XQXSIODMZAARTJ-UHFFFAOYSA-N 0 0 453.564 3.516 50 10 JHCARN Cc1ccc(Sc2ccc(/C=C3\C(=N)N4N=C(N5CCOCC5)SC4=NC3=O)o2)cc1 ZINC000020356608 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COc1ccc(Cl)cc1CN(C)CC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C ZINC000015551273 555914992 /nfs/dbraw/zinc/91/49/92/555914992.db2.gz GVGYHZNVHBEZOC-UHFFFAOYSA-N 0 0 475.998 3.718 50 10 JHCARN COc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000022665552 555941947 /nfs/dbraw/zinc/94/19/47/555941947.db2.gz KKQFQHXYLDBUQR-NDEPHWFRSA-N 0 0 488.632 3.820 50 10 JHCARN COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)Cc3ccc(N4CCOCC4)cc3)cc2)cc1 ZINC000012533980 556006071 /nfs/dbraw/zinc/00/60/71/556006071.db2.gz ZEPKLKMAAPDMPZ-UHFFFAOYSA-N 0 0 488.588 3.855 50 10 JHCARN Cn1c2c(c(-c3ccc(F)cc3)n3c2[C@@H](c2ccc(O)c(O)c2)Oc2ccccc2-3)c(=O)n(C)c1=O ZINC000015859004 556028184 /nfs/dbraw/zinc/02/81/84/556028184.db2.gz COKSGVURJQHBBL-RUZDIDTESA-N 0 0 485.471 3.727 50 10 JHCARN COc1ccc(N2CCN(c3cc(C(=O)NCc4ccccn4)c4ccccc4n3)CC2)cc1 ZINC000023459748 556071407 /nfs/dbraw/zinc/07/14/07/556071407.db2.gz ZUSJROQRLKROLF-UHFFFAOYSA-N 0 0 453.546 3.895 50 10 JHCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)CSc2nncn2-c2ccccc2F)cc1 ZINC000012589858 556086250 /nfs/dbraw/zinc/08/62/50/556086250.db2.gz GFTFFHJJIBZKEE-FQEVSTJZSA-N 0 0 469.586 3.772 50 10 JHCARN CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccccc3OC)ccc21 ZINC000015962017 556093232 /nfs/dbraw/zinc/09/32/32/556093232.db2.gz QJFSEGAAYOKMKF-UHFFFAOYSA-N 0 0 468.667 3.999 50 10 JHCARN COc1ccc2c(c1)C=C[C@H]1[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N21 ZINC000015997144 556103666 /nfs/dbraw/zinc/10/36/66/556103666.db2.gz WKTXWPNXJGTXFN-NEWJYFPISA-N 0 0 488.540 3.626 50 10 JHCARN CCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3c(C)cccn3c2=O)SC1=S ZINC000016713704 556154377 /nfs/dbraw/zinc/15/43/77/556154377.db2.gz ZHERCUOUXNQHDN-ZDLGFXPLSA-N 0 0 480.571 3.565 50 10 JHCARN CCCNC(=O)[C@H]1CN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c2ccccc2O1 ZINC000012974465 556166382 /nfs/dbraw/zinc/16/63/82/556166382.db2.gz KBCONDRMBBQQFY-XMMPIXPASA-N 0 0 467.529 3.868 50 10 JHCARN COc1cccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)c1 ZINC000016914078 556177830 /nfs/dbraw/zinc/17/78/30/556177830.db2.gz ZGSQYONSXZGDEV-NDEPHWFRSA-N 0 0 488.632 3.820 50 10 JHCARN Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000017050913 556211974 /nfs/dbraw/zinc/21/19/74/556211974.db2.gz VWBNAHBSIPOHRO-MHZLTWQESA-N 0 0 478.662 3.903 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3C[C@H](C)C[C@@H](C)C3)nc12 ZINC000026531685 556255766 /nfs/dbraw/zinc/25/57/66/556255766.db2.gz IKJZOSHZSFGXNE-HFLBSWBQSA-N 0 0 498.674 3.865 50 10 JHCARN O=C(CCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)Nc1ccc2c(c1)OCO2 ZINC000027530504 556290663 /nfs/dbraw/zinc/29/06/63/556290663.db2.gz WJXTZICLZSQARG-DJKKODMXSA-N 0 0 470.528 3.764 50 10 JHCARN CCOc1cc(/C=C2\C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc(Cl)c1OCC ZINC000027548679 556295511 /nfs/dbraw/zinc/29/55/11/556295511.db2.gz CJHVREHACAGQLU-LICLKQGHSA-N 0 0 463.943 3.591 50 10 JHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12 ZINC000018180993 556299396 /nfs/dbraw/zinc/29/93/96/556299396.db2.gz OXZGSFKSBBACKX-ACRUOGEOSA-N 0 0 459.404 3.660 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1 ZINC000018276148 556318382 /nfs/dbraw/zinc/31/83/82/556318382.db2.gz GRCNEYWMYYTEJQ-FSSWDIPSSA-N 0 0 482.448 3.598 50 10 JHCARN Cc1cc(C(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(C)n1-c1ccc(Cl)cc1 ZINC000013129156 556350939 /nfs/dbraw/zinc/35/09/39/556350939.db2.gz BUYUKJTXNFXHPI-UHFFFAOYSA-N 0 0 499.976 3.602 50 10 JHCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000057015904 563206452 /nfs/dbraw/zinc/20/64/52/563206452.db2.gz IFHDQENOIOFWNT-DVECYGJZSA-N 0 0 471.648 3.987 50 10 JHCARN COc1ccc(N2CCN([C@H](CNS(=O)(=O)c3ccc(Cl)cc3)c3cccnc3)CC2)cc1 ZINC000056896380 569592333 /nfs/dbraw/zinc/59/23/33/569592333.db2.gz IFPYIIIFIZTXBV-XMMPIXPASA-N 0 0 487.025 3.585 50 10 JHCARN COc1ccc(N(CCC(N)=O)CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1 ZINC000008706947 569594668 /nfs/dbraw/zinc/59/46/68/569594668.db2.gz NKIZKRWMCYGBIP-LJQANCHMSA-N 0 0 468.604 3.878 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3cc(=O)c(OCc4ccc(Cl)cc4)c[nH]3)CC2)cc1 ZINC000061720502 569609104 /nfs/dbraw/zinc/60/91/04/569609104.db2.gz CEQJCDXBRIHACH-UHFFFAOYSA-N 0 0 453.926 3.578 50 10 JHCARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1 ZINC000065024481 569650080 /nfs/dbraw/zinc/65/00/80/569650080.db2.gz RRPRMZOOUQJXKK-UHFFFAOYSA-N 0 0 491.636 3.932 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3c4ccccn4c4c3C(=O)c3ccccc3C4=O)CC2)cc1 ZINC000095472325 569723736 /nfs/dbraw/zinc/72/37/36/569723736.db2.gz YPFIWFXBGCRYSW-UHFFFAOYSA-N 0 0 465.509 3.686 50 10 JHCARN COc1ccccc1N1CCN(C(=O)c2c3ccccn3c3c2C(=O)c2ccccc2C3=O)CC1 ZINC000095474343 569724000 /nfs/dbraw/zinc/72/40/00/569724000.db2.gz ZZLXCIJCMPXZAZ-UHFFFAOYSA-N 0 0 465.509 3.686 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(Cl)cc1)C(=O)C1CCC1 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554647461 /nfs/dbraw/zinc/64/74/61/554647461.db2.gz MJVICNSRPTWBMP-LTGZKZEYSA-N 0 0 464.522 3.600 50 10 JHCARN CC[C@@H](CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O ZINC000008857882 554754494 /nfs/dbraw/zinc/75/44/94/554754494.db2.gz VPLBNWSVPNMYSO-HRVJUDJTSA-N 0 0 494.642 3.896 50 10 JHCARN CCCCCN1C(=O)/C(=C/c2c(NCCCOCC)nc3ccccn3c2=O)SC1=S ZINC000008858350 554755279 /nfs/dbraw/zinc/75/52/79/554755279.db2.gz FFXWWLIGAKTRBD-ICFOKQHNSA-N 0 0 460.625 3.924 50 10 JHCARN COc1cccc(/C=C2/SC(=S)N(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)c1OC ZINC000008870238 554764985 /nfs/dbraw/zinc/76/49/85/554764985.db2.gz HIXADNQXEJLQED-OVCLIPMQSA-N 0 0 462.465 3.749 50 10 JHCARN Cc1cc(C(=O)[C@H](C)OC(=O)CSc2nnnn2C2CC2)c(C)n1-c1ccc(Cl)cc1 ZINC000009118438 554908140 /nfs/dbraw/zinc/90/81/40/554908140.db2.gz CDZVKDSSVZDQEG-AWEZNQCLSA-N 0 0 459.959 3.976 50 10 JHCARN COc1ccc(N2CCN(C(=O)CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000009246790 555022482 /nfs/dbraw/zinc/02/24/82/555022482.db2.gz MJXSQDGIJBGALP-UHFFFAOYSA-N 0 0 489.613 3.507 50 10 JHCARN CCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(I)c1O ZINC000009296259 555072861 /nfs/dbraw/zinc/07/28/61/555072861.db2.gz URSSYTGVWGUGBU-ZEVOCZHWSA-N 0 0 491.372 3.776 50 10 JHCARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009327505 555097857 /nfs/dbraw/zinc/09/78/57/555097857.db2.gz QAMNNIUGPGKGJC-KZVLXBEFSA-N 0 0 489.641 3.772 50 10 JHCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1 ZINC000009377024 555138318 /nfs/dbraw/zinc/13/83/18/555138318.db2.gz YIVITUZDKFLPNL-UHFFFAOYSA-N 0 0 466.563 3.880 50 10 JHCARN Cc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000009424639 555189374 /nfs/dbraw/zinc/18/93/74/555189374.db2.gz SBJPGCMEQJCVSB-FEGZGKEQSA-N 0 0 474.590 3.785 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(Cc3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccccc1 ZINC000009468889 555249636 /nfs/dbraw/zinc/24/96/36/555249636.db2.gz UTYDCMGLTHQZRR-AREMUKBSSA-N 0 0 459.502 3.559 50 10 JHCARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(N3CCOCC3)cc2)NC(=O)N1 ZINC000009540118 555332654 /nfs/dbraw/zinc/33/26/54/555332654.db2.gz FFTNHQQPGAGBHP-FQEVSTJZSA-N 0 0 460.456 3.809 50 10 JHCARN CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1 ZINC000013145430 555342343 /nfs/dbraw/zinc/34/23/43/555342343.db2.gz SYCYDXBCOWVJGQ-UHFFFAOYSA-N 0 0 484.574 3.587 50 10 JHCARN COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000009645843 555358543 /nfs/dbraw/zinc/35/85/43/555358543.db2.gz VXIDNFQUJHHYTD-UHFFFAOYSA-N 0 0 472.588 3.721 50 10 JHCARN Cc1cc(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000009661984 555366653 /nfs/dbraw/zinc/36/66/53/555366653.db2.gz CTCPTDVBVQLKIZ-UHFFFAOYSA-N 0 0 469.448 3.790 50 10 JHCARN CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccc(-n3c(C)ccc3C)cc2)c(=O)[nH]c1=O ZINC000009672632 555395419 /nfs/dbraw/zinc/39/54/19/555395419.db2.gz ZGUUITWWERRMRK-UHFFFAOYSA-N 0 0 475.549 3.766 50 10 JHCARN COc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C)SC4=NC3=O)cc2OC)cc1 ZINC000013940773 555651819 /nfs/dbraw/zinc/65/18/19/555651819.db2.gz RRTZKAOCGYQLDC-YIFJCWOOSA-N 0 0 466.519 3.801 50 10 JHCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cc(C)n(-c4cc(C)cc(C)c4)c3C)C(=N)N21 ZINC000020206919 555697840 /nfs/dbraw/zinc/69/78/40/555697840.db2.gz MYADEHHPYAQHLK-OOEDSJJISA-N 0 0 469.592 3.722 50 10 JHCARN CCOc1ccc(-n2c(C)cc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)c2C)cc1 ZINC000020207450 555698993 /nfs/dbraw/zinc/69/89/93/555698993.db2.gz ZONUIULXORMFHV-PLLOTBJKSA-N 0 0 499.618 3.893 50 10 JHCARN Cc1ccc(Cn2cc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)c3ccccc32)cc1 ZINC000020207692 555699248 /nfs/dbraw/zinc/69/92/48/555699248.db2.gz WYLFYZIBOAXVDH-KKVJOTPGSA-N 0 0 477.571 3.619 50 10 JHCARN Cc1cccc(COc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2Cl)c1 ZINC000020208029 555699887 /nfs/dbraw/zinc/69/98/87/555699887.db2.gz VXRJPSJGHNHTIX-MRDWGVERSA-N 0 0 488.978 3.849 50 10 JHCARN COc1ccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(N5CCCC5)SC4=NC3=O)cc2)cc1 ZINC000020356293 555785684 /nfs/dbraw/zinc/78/56/84/555785684.db2.gz JQIIYEJJZQEDSF-INYGCOGDSA-N 0 0 491.573 3.825 50 10 JHCARN CCOc1ccc(-c2ccc(/C=C3\C(=N)N4N=C(N5CCCC5)SC4=NC3=O)o2)c([N+](=O)[O-])c1 ZINC000020356410 555786341 /nfs/dbraw/zinc/78/63/41/555786341.db2.gz LDSNFRXDKKCCTE-GESHDMKESA-N 0 0 480.506 3.926 50 10 JHCARN CCOc1cc(/C=C2\C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000020356627 555786659 /nfs/dbraw/zinc/78/66/59/555786659.db2.gz LTXLFCZPQBJLBL-SVKNRIHUSA-N 0 0 491.573 3.573 50 10 JHCARN Cc1ccc(OCCn2cccc2/C=C2\C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)cc1 ZINC000020356553 555786679 /nfs/dbraw/zinc/78/66/79/555786679.db2.gz QKKJZBBRFPWKRZ-QFDSEOLMSA-N 0 0 462.579 3.938 50 10 JHCARN CCc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)c1C ZINC000020356688 555787147 /nfs/dbraw/zinc/78/71/47/555787147.db2.gz CSNFFHDOQLRDOC-JNCKMBBWSA-N 0 0 462.579 3.565 50 10 JHCARN COc1ccc(-c2cc3ccc([O-])c(C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c3oc2=O)cc1 ZINC000011865356 555839843 /nfs/dbraw/zinc/83/98/43/555839843.db2.gz NWROFGNHEYATEJ-XLIONFOSSA-N 0 0 470.525 3.955 50 10 biogenic JHCARN Cc1cc(C(=O)COC(=O)c2ccc(N3CCOCC3)nc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000022225584 555885597 /nfs/dbraw/zinc/88/55/97/555885597.db2.gz BYXAMAPEDPHICA-UHFFFAOYSA-N 0 0 485.487 3.967 50 10 JHCARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000015276077 555891646 /nfs/dbraw/zinc/89/16/46/555891646.db2.gz QYJVHFREOZUEMC-SMOZNVCYSA-N 0 0 495.329 3.601 50 10 JHCARN COCCn1c(C)cc(=O)c(C(=O)NCc2ccc3c(c2)CCCN3C)c1CC1CCCC1 ZINC000012208544 555942678 /nfs/dbraw/zinc/94/26/78/555942678.db2.gz FJDIMMSOSOCCEI-UHFFFAOYSA-N 0 0 451.611 3.848 50 10 JHCARN COc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccc(F)cc3F)C4)CC2)cc1 ZINC000015779468 555997875 /nfs/dbraw/zinc/99/78/75/555997875.db2.gz HYAHOMBDRVPPPG-UHFFFAOYSA-N 0 0 451.521 3.648 50 10 JHCARN Cc1ccc(-c2c3c(c4n2-c2ccccc2O[C@@H]4c2cccc(O)c2O)n(C)c(=O)n(C)c3=O)cc1 ZINC000015858925 556027616 /nfs/dbraw/zinc/02/76/16/556027616.db2.gz ITUPLJSZKRIPPF-AREMUKBSSA-N 0 0 481.508 3.896 50 10 JHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N21 ZINC000015989001 556101964 /nfs/dbraw/zinc/10/19/64/556101964.db2.gz HHSCJNGFGUWKRA-NAVOZUGXSA-N 0 0 472.541 3.903 50 10 JHCARN COc1ccc(N2CCN(CN3C(=O)NC(Cc4ccccc4)(Cc4ccccc4)C3=O)CC2)cc1 ZINC000023936851 556103146 /nfs/dbraw/zinc/10/31/46/556103146.db2.gz SNWWHRQXLRSXES-UHFFFAOYSA-N 0 0 484.600 3.551 50 10 JHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N21 ZINC000015997146 556103560 /nfs/dbraw/zinc/10/35/60/556103560.db2.gz WKTXWPNXJGTXFN-NAVOZUGXSA-N 0 0 488.540 3.626 50 10 JHCARN O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2c(O)ccc3ccncc32)CC1 ZINC000024528356 556134520 /nfs/dbraw/zinc/13/45/20/556134520.db2.gz CYIBNCXNXJJTQK-UHFFFAOYSA-N 0 0 496.814 3.863 50 10 JHCARN COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1OC ZINC000016914738 556179067 /nfs/dbraw/zinc/17/90/67/556179067.db2.gz UCOKGURXTRJDTJ-RUZDIDTESA-N 0 0 495.645 3.848 50 10 JHCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N2CCc3ccccc3C2)cc1 ZINC000016914871 556179478 /nfs/dbraw/zinc/17/94/78/556179478.db2.gz HPGVALACHSOTKR-RUZDIDTESA-N 0 0 493.629 3.602 50 10 JHCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2F)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914977 556179734 /nfs/dbraw/zinc/17/97/34/556179734.db2.gz HJGQXCPSALPFFB-RUZDIDTESA-N 0 0 482.625 3.734 50 10 JHCARN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2cc3oc4ccccc4c3cc2O)CC1 ZINC000025286362 556207503 /nfs/dbraw/zinc/20/75/03/556207503.db2.gz PXAZHMQRQGGXRC-UHFFFAOYSA-N 0 0 467.503 3.706 50 10 JHCARN Cc1cccc(NC(=O)CN(C)CC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1C ZINC000013071732 556270217 /nfs/dbraw/zinc/27/02/17/556270217.db2.gz HDBJBHCOOWXSHN-UHFFFAOYSA-N 0 0 455.514 3.588 50 10 JHCARN COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cccc(C)c1)OC21C(=O)c2ccccc2C1=O ZINC000017952719 556272430 /nfs/dbraw/zinc/27/24/30/556272430.db2.gz WNOBUWCXKKCFJY-VABKMULXSA-N 0 0 467.477 3.699 50 10 JHCARN CCN(CC)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000027499351 556281025 /nfs/dbraw/zinc/28/10/25/556281025.db2.gz UKSUCYKOTIHRMR-AQTBWJFISA-N 0 0 456.549 3.987 50 10 JHCARN CCOc1ccc(NC(=O)CN2C(=O)/C(=C\c3ccc(OC)c(OC)c3)SC2=S)cc1 ZINC000027530603 556291053 /nfs/dbraw/zinc/29/10/53/556291053.db2.gz LGUIGJPFKVNFOD-XDHOZWIPSA-N 0 0 458.561 3.942 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2C)OC32C(=O)c3ccccc3C2=O)cc1OC ZINC000018249637 556315897 /nfs/dbraw/zinc/31/58/97/556315897.db2.gz JIWMDXCGEGFEFD-KMDXXIMOSA-N 0 0 497.503 3.707 50 10 JHCARN CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1CN(C)Cc1ccc(N(C)C)cc1 ZINC000057273642 569595333 /nfs/dbraw/zinc/59/53/33/569595333.db2.gz XAQZFHNSTLXJAH-UHFFFAOYSA-N 0 0 469.655 3.929 50 10 JHCARN Cc1cc(-c2csc(NC3CC3)n2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000008720543 569598188 /nfs/dbraw/zinc/59/81/88/569598188.db2.gz XSCXENPBYCCGEC-UHFFFAOYSA-N 0 0 458.609 3.813 50 10 JHCARN O=C(COc1ccccc1S(=O)(=O)C(F)(F)F)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000062595019 569612707 /nfs/dbraw/zinc/61/27/07/569612707.db2.gz MCLJYNNYPDLSFY-UHFFFAOYSA-N 0 0 489.427 3.773 50 10 JHCARN CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCN(c3ccccc3)CC2)SC1=S ZINC000033339544 569624888 /nfs/dbraw/zinc/62/48/88/569624888.db2.gz PXAJFDWRPYXBQB-CAPFRKAQSA-N 0 0 491.642 3.551 50 10 JHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)NC3CCCCC3)CC2)cc1 ZINC000064862291 569639579 /nfs/dbraw/zinc/63/95/79/569639579.db2.gz LZEFGEHXUCBCGV-UHFFFAOYSA-N 0 0 498.649 3.611 50 10 JHCARN Cc1ccc(-n2nc(N3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)ccc2=O)cc1Cl ZINC000064927916 569647205 /nfs/dbraw/zinc/64/72/05/569647205.db2.gz RZBVJSFWRYWYMZ-UHFFFAOYSA-N 0 0 480.012 3.793 50 10 JHCARN CCOC(=O)c1ccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)cc1 ZINC000065096234 569660875 /nfs/dbraw/zinc/66/08/75/569660875.db2.gz RJXJUAAISSYSHD-UHFFFAOYSA-N 0 0 454.548 3.889 50 10 JHCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OC)cc1)C[C@@H](c1cccc(OC)c1O)N2 ZINC000065298231 569670680 /nfs/dbraw/zinc/67/06/80/569670680.db2.gz ASKNPXREEQUYLS-NRFANRHFSA-N 0 0 453.539 3.882 50 10 biogenic JHCARN O=C(NCc1ccc(N2CCCCC2)cc1)[C@@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1 ZINC000065314186 569672304 /nfs/dbraw/zinc/67/23/04/569672304.db2.gz OWNPXWOVPHSXRA-RUZDIDTESA-N 0 0 485.632 3.815 50 10 JHCARN COc1ccc(N2CCN(C(=O)CSc3nc4cc(C)[nH]c4c(=O)n3CCC(C)C)CC2)cc1 ZINC000067238193 569681692 /nfs/dbraw/zinc/68/16/92/569681692.db2.gz BQAXBDHWHNZRIO-UHFFFAOYSA-N 0 0 483.638 3.529 50 10 JHCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1 ZINC000071835163 569698715 /nfs/dbraw/zinc/69/87/15/569698715.db2.gz IPCSBIPBYFHODA-LOSJGSFVSA-N 0 0 472.589 3.909 50 10 JHCARN O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N(Cc1ccccc1O)c1ccc(Cl)cc1 ZINC000095482148 569724885 /nfs/dbraw/zinc/72/48/85/569724885.db2.gz HAZNRRKBBWBUEP-UHFFFAOYSA-N 0 0 470.934 3.814 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(C)cc1)C(=O)C1CCCC1 ZINC000035960328 569736331 /nfs/dbraw/zinc/73/63/31/569736331.db2.gz PRJVNOCAEXQWKO-XMMPIXPASA-N 0 0 450.583 3.676 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(F)cc1)C(=O)c1cccc(F)c1 ZINC000035962233 569737626 /nfs/dbraw/zinc/73/76/26/569737626.db2.gz MGVLMUBILAZNAE-DEOSSOPVSA-N 0 0 480.515 3.770 50 10 JHCARN O=C1C=C2OC(=O)C[C@H](c3ccc4nccnc4c3)C2=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12 ZINC000096222526 569739646 /nfs/dbraw/zinc/73/96/46/569739646.db2.gz ZJLZWMJTRBEUEV-CYBMUJFWSA-N 0 0 484.420 3.667 50 10 biogenic JHCARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccc(F)cc2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000100131343 569753403 /nfs/dbraw/zinc/75/34/03/569753403.db2.gz MSJQZPSUCIJXDT-FDFHNCONSA-N 0 0 471.440 3.529 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]23)cc1 ZINC000100324005 569757388 /nfs/dbraw/zinc/75/73/88/569757388.db2.gz GRCNEYWMYYTEJQ-FKBYEOEOSA-N 0 0 482.448 3.598 50 10 JHCARN Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2)OC32C(=O)c3ccccc3C2=O)c1C ZINC000100415077 569759654 /nfs/dbraw/zinc/75/96/54/569759654.db2.gz OBJXDUOCWHRHAW-VABKMULXSA-N 0 0 451.478 3.999 50 10 JHCARN Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000101017308 569779599 /nfs/dbraw/zinc/77/95/99/569779599.db2.gz PZTNURQIDVAMBH-BDTNDASRSA-N 0 0 482.448 3.598 50 10 JHCARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2F)N2CCc3ccccc3C2)cc1 ZINC000036683793 569779851 /nfs/dbraw/zinc/77/98/51/569779851.db2.gz NZCYJODWFCTWHC-RUZDIDTESA-N 0 0 460.553 3.746 50 10 JHCARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)N2CCc3ccccc3C2)cc1 ZINC000036683813 569779861 /nfs/dbraw/zinc/77/98/61/569779861.db2.gz DBLOZZZFMKTVFV-RUZDIDTESA-N 0 0 487.560 3.515 50 10 JHCARN CN1C[C@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000102769418 569823416 /nfs/dbraw/zinc/82/34/16/569823416.db2.gz UKKCOOAIIPKUHB-WGURPXDASA-N 0 0 486.622 3.758 50 10 JHCARN COc1ccc2c(c1)[C@]1(C(=O)N2)N(C)C[C@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000103020018 569831880 /nfs/dbraw/zinc/83/18/80/569831880.db2.gz WATPMXFGEZTSNF-UOKFIYJESA-N 0 0 495.582 3.557 50 10 JHCARN Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]12 ZINC000226918703 570039270 /nfs/dbraw/zinc/03/92/70/570039270.db2.gz LPDWULDRQPISCQ-VSKRKVRLSA-N 0 0 455.441 3.829 50 10 JHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N21 ZINC000227295816 570040310 /nfs/dbraw/zinc/04/03/10/570040310.db2.gz WKTXWPNXJGTXFN-SBFWRKJZSA-N 0 0 488.540 3.626 50 10 JHCARN CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000239164842 570049024 /nfs/dbraw/zinc/04/90/24/570049024.db2.gz NAEAGECPLDSEMC-ZRBLBEILSA-N 0 0 514.921 3.994 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000239235509 570049681 /nfs/dbraw/zinc/04/96/81/570049681.db2.gz WCCKDZFDMXUZSR-ZRBLBEILSA-N 0 0 467.477 3.699 50 10 JHCARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(OC)cc2O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000245235972 570056978 /nfs/dbraw/zinc/05/69/78/570056978.db2.gz PJFUKQUHHPUDEJ-IDIXZGLXSA-N 0 0 474.513 3.628 50 10 JHCARN CN1C[C@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000245328233 570065677 /nfs/dbraw/zinc/06/56/77/570065677.db2.gz UKKCOOAIIPKUHB-JSRBVGTNSA-N 0 0 486.622 3.758 50 10 JHCARN CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000248376593 570078231 /nfs/dbraw/zinc/07/82/31/570078231.db2.gz CZZJCQPLINEEBE-ZRBLBEILSA-N 0 0 485.467 3.920 50 10 JHCARN COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)ccc1O ZINC000001254086 194080415 /nfs/dbraw/zinc/08/04/15/194080415.db2.gz SEEZSHQJYHZXAG-DHDCSXOGSA-N 0 0 465.350 3.710 50 10 JHCARN CCCCCN1c2ccccc2/C(=C2/SC(=S)N(NC(=O)c3ccncc3)C2=O)C1=O ZINC000001891899 194152800 /nfs/dbraw/zinc/15/28/00/194152800.db2.gz OXYUQQHGCHHOME-ZCXUNETKSA-N 0 0 452.561 3.535 50 10 JHCARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C3=O)c2C)cc1 ZINC000003445512 194327052 /nfs/dbraw/zinc/32/70/52/194327052.db2.gz SPLDCPHBPAUSPN-DEOSSOPVSA-N 0 0 470.529 3.930 50 10 JHCARN O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000008767033 194479269 /nfs/dbraw/zinc/47/92/69/194479269.db2.gz WDJGCBSKIGCWRB-GYXHFJGISA-N 0 0 487.653 3.989 50 10 JHCARN CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O ZINC000009118683 194541182 /nfs/dbraw/zinc/54/11/82/194541182.db2.gz ZXGVQXWLWOMBNF-SANMLTNESA-N 0 0 459.502 3.863 50 10 JHCARN N=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21 ZINC000009191216 194586526 /nfs/dbraw/zinc/58/65/26/194586526.db2.gz QXUHQKFWZTWFIY-IFSHFEHQSA-N 0 0 492.517 3.877 50 10 JHCARN CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2OC)C(=O)N(c2ccc(Cl)cc2)C1=S ZINC000009260292 194642416 /nfs/dbraw/zinc/64/24/16/194642416.db2.gz HCRSSDPSGJUEBA-FOWTUZBSSA-N 0 0 460.939 3.929 50 10 JHCARN Cc1ccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)NCc1ccccc1 ZINC000009864873 195003216 /nfs/dbraw/zinc/00/32/16/195003216.db2.gz JWOHBWNYRTXYAE-UHFFFAOYSA-N 0 0 493.629 3.582 50 10 JHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000009951406 195033731 /nfs/dbraw/zinc/03/37/31/195033731.db2.gz HBVKZPKFXAGWQQ-UHFFFAOYSA-N 0 0 468.557 3.554 50 10 JHCARN O=C(CSc1nnnn1-c1ccccc1)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000012604394 195049321 /nfs/dbraw/zinc/04/93/21/195049321.db2.gz AJOMXJNTNDLCRA-UHFFFAOYSA-N 0 0 475.917 3.822 50 10 JHCARN CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2ncc(-c3ccccc3)n2C)CC1 ZINC000012627589 195060067 /nfs/dbraw/zinc/06/00/67/195060067.db2.gz NAMKOWBKYCUZFP-UHFFFAOYSA-N 0 0 477.634 3.525 50 10 JHCARN Cc1cc(C)cc(OCCN(C)C(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)c1 ZINC000012751839 195106248 /nfs/dbraw/zinc/10/62/48/195106248.db2.gz UXSDGOCYQMIKCO-UHFFFAOYSA-N 0 0 499.545 3.869 50 10 JHCARN O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000020622896 195190809 /nfs/dbraw/zinc/19/08/09/195190809.db2.gz GUBPPVKQOUWEII-JWGURIENSA-N 0 0 466.969 3.699 50 10 JHCARN COc1ccc(N2CCN(C(=O)Cn3cccc3-c3nc(-c4ccc(C)cc4)no3)CC2)cc1 ZINC000057486858 195344526 /nfs/dbraw/zinc/34/45/26/195344526.db2.gz SAIUUDDQMCZYQJ-UHFFFAOYSA-N 0 0 457.534 3.871 50 10 JHCARN COc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C)cc2)OC32C(=O)c3ccccc3C2=O)c1 ZINC000096298809 130053097 /nfs/dbraw/zinc/05/30/97/130053097.db2.gz ITCQMQJPRGFTLU-VABKMULXSA-N 0 0 467.477 3.699 50 10 JHCARN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102843864 130321129 /nfs/dbraw/zinc/32/11/29/130321129.db2.gz BJJVWVVNARMKBX-DNVJHFABSA-N 0 0 458.474 3.712 50 10 JHCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O ZINC000009607761 517934809 /nfs/dbraw/zinc/93/48/09/517934809.db2.gz QHORHKKIMLOBMR-MHZLTWQESA-N 0 0 462.594 3.579 50 10 JHCARN CCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)O[C@@H](C)C2)SC1=S ZINC000008872573 520555157 /nfs/dbraw/zinc/55/51/57/520555157.db2.gz HIHHQDKHAWBOLQ-ONWJRXSLSA-N 0 0 472.636 3.618 50 10 JHCARN CCOC(=O)c1cccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000049003860 521534080 /nfs/dbraw/zinc/53/40/80/521534080.db2.gz ZQBYCTHCBSFPHX-UHFFFAOYSA-N 0 0 460.939 3.906 50 10 JHCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(O[C@H](C)c4ccccc4)cc3)C(=N)N21 ZINC000020206491 521630381 /nfs/dbraw/zinc/63/03/81/521630381.db2.gz GEALBBXOXUXSCH-QPMXATIOSA-N 0 0 468.560 3.838 50 10 JHCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)C(=N)N21 ZINC000020206927 521630659 /nfs/dbraw/zinc/63/06/59/521630659.db2.gz HZLRDPMOOFHFGM-YXZMWACZSA-N 0 0 493.973 3.898 50 10 JHCARN COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)NCCc3ccccc3)C2=O)cc1 ZINC000016156179 521933513 /nfs/dbraw/zinc/93/35/13/521933513.db2.gz YUSFBWXSVZMIPE-CAPFRKAQSA-N 0 0 468.600 3.814 50 10 JHCARN CCn1cc(/C=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(CC)C2=O)c2ccccc21 ZINC000008778064 523308345 /nfs/dbraw/zinc/30/83/45/523308345.db2.gz ZJTRIWPAPQCWGT-JCMHNJIXSA-N 0 0 465.575 3.589 50 10 JHCARN COc1ccc(Cl)cc1-n1c(C)cc(/C=C2\C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)c1C ZINC000020356690 524191826 /nfs/dbraw/zinc/19/18/26/524191826.db2.gz MULBCSOXTQSCHH-BVDVPRQSSA-N 0 0 498.996 3.665 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3c4c(cn(-c5ccccc5)c3=O)C(=O)CC(C)(C)C4)CC2)cc1 ZINC000065000641 524416934 /nfs/dbraw/zinc/41/69/34/524416934.db2.gz AZOHWENPIWDDED-UHFFFAOYSA-N 0 0 485.584 3.964 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3cn4c5c(cc(Br)cc5c3=O)C[C@H]4C)CC2)cc1 ZINC000033089235 524422120 /nfs/dbraw/zinc/42/21/20/524422120.db2.gz GQXIMDFTTNTLFC-OAHLLOKOSA-N 0 0 482.378 3.852 50 10 JHCARN COc1ccc(N2CCN(c3ccnc(SCC(=O)Nc4ccc(C(C)=O)cc4)n3)CC2)cc1 ZINC000033309926 524436308 /nfs/dbraw/zinc/43/63/08/524436308.db2.gz ULPGREQWCARCIE-UHFFFAOYSA-N 0 0 477.590 3.745 50 10 JHCARN COc1ccc(N2CCN(c3nccnc3SCC(=O)NCc3ccc(Cl)cc3)CC2)cc1 ZINC000033292964 524439522 /nfs/dbraw/zinc/43/95/22/524439522.db2.gz MMQIULFUWXWMDQ-UHFFFAOYSA-N 0 0 484.025 3.874 50 10 JHCARN Cc1ccccc1-c1c2c(c3n1-c1ccccc1N[C@H]3c1ccc(O)c(O)c1)n(C)c(=O)n(C)c2=O ZINC000021659080 525000756 /nfs/dbraw/zinc/00/07/56/525000756.db2.gz VUSJTFQMFQVEAN-QHCPKHFHSA-N 0 0 480.524 3.929 50 10 JHCARN C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)c1ccc(N2CCOCC2)cc1 ZINC000048367815 525288040 /nfs/dbraw/zinc/28/80/40/525288040.db2.gz SBWJQNZNMGNKNQ-XXBNENTESA-N 0 0 463.603 3.803 50 10 JHCARN Cc1cc(OCC(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl ZINC000008590086 525355847 /nfs/dbraw/zinc/35/58/47/525355847.db2.gz QBHYQGOVABGHPM-FQEVSTJZSA-N 0 0 465.015 3.618 50 10 JHCARN Cc1c(N2C(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000002919538 525823892 /nfs/dbraw/zinc/82/38/92/525823892.db2.gz NAPUWMHZBIBHON-VLGSPTGOSA-N 0 0 482.974 3.866 50 10 JHCARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000020356660 526089663 /nfs/dbraw/zinc/08/96/63/526089663.db2.gz IWPQSQXLNQABCG-YFGLPBLDSA-N 0 0 468.970 3.656 50 10 JHCARN O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000008826084 526431665 /nfs/dbraw/zinc/43/16/65/526431665.db2.gz LCRNVGXHSMPFDM-UHFFFAOYSA-N 0 0 460.873 3.814 50 10 JHCARN N=C1/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000020356345 526838157 /nfs/dbraw/zinc/83/81/57/526838157.db2.gz ZXVVOSBSFHNXPM-HRGNJQJKSA-N 0 0 476.518 3.846 50 10 JHCARN O=S(=O)(c1ccc(Br)s1)N1CCN(Cc2c(O)ccc3ccccc32)CC1 ZINC000016695012 527270234 /nfs/dbraw/zinc/27/02/34/527270234.db2.gz DVMOVCSUAXFPCA-UHFFFAOYSA-N 0 0 467.410 3.876 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(NC[C@@H]3CCCO3)nc12 ZINC000001121291 553911873 /nfs/dbraw/zinc/91/18/73/553911873.db2.gz ZXHKGYNAHDMLQJ-IQFISFIMSA-N 0 0 470.620 3.738 50 10 JHCARN CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)cc1 ZINC000002059932 554016467 /nfs/dbraw/zinc/01/64/67/554016467.db2.gz OCHNZTKAZKJPKH-JDCXBEBJSA-N 0 0 496.032 3.908 50 10 JHCARN CCOCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000002374003 554172543 /nfs/dbraw/zinc/17/25/43/554172543.db2.gz FFOALXMQEAQQJL-JJLAUHSJSA-N 0 0 486.663 3.805 50 10 JHCARN COc1ccc(N2C(=O)[C@H]3[C@H]4C=Cc5cc(OC)ccc5N4[C@H](C(=O)C(C)(C)C)[C@H]3C2=O)cc1 ZINC000002427607 554202802 /nfs/dbraw/zinc/20/28/02/554202802.db2.gz GVIXKNWAVMHRND-LDVJMBRRSA-N 0 0 460.530 3.709 50 10 JHCARN CCCN1C(=O)/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000002448051 554215335 /nfs/dbraw/zinc/21/53/35/554215335.db2.gz FUNNBOMMGLUSPM-UZNZLNSGSA-N 0 0 480.615 3.760 50 10 JHCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000002775865 554339163 /nfs/dbraw/zinc/33/91/63/554339163.db2.gz ZEWYNYDBDGYMLO-UHFFFAOYSA-N 0 0 451.331 3.885 50 10 JHCARN CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1 ZINC000002878373 554400272 /nfs/dbraw/zinc/40/02/72/554400272.db2.gz VSGDGRPXRPQGCS-UHFFFAOYSA-N 0 0 473.323 3.861 50 10 JHCARN CCc1nnc(NC(=O)CCCN2C(=O)/C(=C\c3ccc(C(=O)OC)cc3)SC2=S)s1 ZINC000006574340 554552129 /nfs/dbraw/zinc/55/21/29/554552129.db2.gz CLCNRICSUOAXHT-SDNWHVSQSA-N 0 0 476.605 3.507 50 10 JHCARN COCCCN1C(=O)/C(=C/c2c(NCc3ccc(OC)cc3)nc3ccccn3c2=O)SC1=S ZINC000006904380 554560588 /nfs/dbraw/zinc/56/05/88/554560588.db2.gz CWEISYYZUFUTSX-RGEXLXHISA-N 0 0 496.614 3.553 50 10 JHCARN CCOc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)c2C)cc1 ZINC000008900479 554792855 /nfs/dbraw/zinc/79/28/55/554792855.db2.gz XAGCDYKBODZEMC-HHHXNRCGSA-N 0 0 473.529 3.905 50 10 JHCARN O=C(/C=C/c1ccc2c(c1)OCO2)NC(=S)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000008969680 554843215 /nfs/dbraw/zinc/84/32/15/554843215.db2.gz QMVUKGRKSSZSAA-UXBLZVDNSA-N 0 0 456.479 3.717 50 10 JHCARN COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)NCCc1c[nH]c2ccc(OC)cc12 ZINC000009059788 554878423 /nfs/dbraw/zinc/87/84/23/554878423.db2.gz WNADWYVHGWNWKB-XYGWBWBKSA-N 0 0 476.533 3.557 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3ccc(NC(=O)C4=C(C)OCCS4)cc3)CC2)cc1 ZINC000009115240 554902123 /nfs/dbraw/zinc/90/21/23/554902123.db2.gz MFDZMRPJVAUNCB-UHFFFAOYSA-N 0 0 453.564 3.591 50 10 JHCARN Nc1c(C(=O)OCC(=O)Nc2ccc(Br)cc2F)ccc2c1C(=O)c1ccccc1C2=O ZINC000009141032 554934763 /nfs/dbraw/zinc/93/47/63/554934763.db2.gz IWXOKFHRLLGXFY-UHFFFAOYSA-N 0 0 497.276 3.741 50 10 JHCARN CC[C@H](C)N1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C(=O)NC1=S ZINC000009339667 555108172 /nfs/dbraw/zinc/10/81/72/555108172.db2.gz BMZWLQXGACPUDZ-MNAFEPAFSA-N 0 0 481.574 3.658 50 10 JHCARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4CC4(C(=O)CC(C)(C)CC4=O)[C@H]3C2)cc1 ZINC000009340204 555108425 /nfs/dbraw/zinc/10/84/25/555108425.db2.gz DBFWQVCIAXHIEU-JOCHJYFZSA-N 0 0 463.534 3.799 50 10 JHCARN CN(C)c1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccco2)cc1 ZINC000009382217 555146526 /nfs/dbraw/zinc/14/65/26/555146526.db2.gz APNDFSQVUPPMMM-NRFANRHFSA-N 0 0 452.536 3.709 50 10 JHCARN O=C(COC(=O)Cn1cnc2ccccc21)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000009403263 555161502 /nfs/dbraw/zinc/16/15/02/555161502.db2.gz YGMIXZNMRQVZOE-UHFFFAOYSA-N 0 0 473.872 3.647 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1 ZINC000009407519 555168908 /nfs/dbraw/zinc/16/89/08/555168908.db2.gz YVIJPELUPZUEJX-UHFFFAOYSA-N 0 0 454.573 3.673 50 10 in-vitro JHCARN CN(C)c1ccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009424717 555189371 /nfs/dbraw/zinc/18/93/71/555189371.db2.gz QNJWOFJSDLMNSJ-JOCHJYFZSA-N 0 0 458.624 3.645 50 10 JHCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2 ZINC000009466954 555243586 /nfs/dbraw/zinc/24/35/86/555243586.db2.gz KFPKZPZNDVZOSI-UHFFFAOYSA-N 0 0 484.603 3.721 50 10 JHCARN COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000009468412 555247970 /nfs/dbraw/zinc/24/79/70/555247970.db2.gz FWMDVSZYMZGKPI-UHFFFAOYSA-N 0 0 488.588 3.855 50 10 JHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O ZINC000009471016 555254570 /nfs/dbraw/zinc/25/45/70/555254570.db2.gz RDMDKXAREGBTSR-UHFFFAOYSA-N 0 0 492.576 3.759 50 10 JHCARN Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)N=C(c1ccc(O)c(O)c1)CS3 ZINC000009475160 555257414 /nfs/dbraw/zinc/25/74/14/555257414.db2.gz XBSQLUDLSWCIGI-UHFFFAOYSA-N 0 0 482.518 3.927 50 10 JHCARN Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2CC(C)C)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009516168 555307626 /nfs/dbraw/zinc/30/76/26/555307626.db2.gz KVJJWUHGUNUFGG-UHFFFAOYSA-N 0 0 497.621 3.882 50 10 JHCARN Cc1cc(C(=O)COC(=O)c2ccc3[nH]c(C)c(C)c3c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009551737 555349436 /nfs/dbraw/zinc/34/94/36/555349436.db2.gz NDKDGAXOROWEHE-UHFFFAOYSA-N 0 0 479.558 3.879 50 10 JHCARN O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)NCCc1ccc(F)cc1 ZINC000009704270 555429623 /nfs/dbraw/zinc/42/96/23/555429623.db2.gz ZNOXCGGXCAQSAK-UHFFFAOYSA-N 0 0 465.864 3.770 50 10 JHCARN CN(C)c1ccc(CN(C(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000013512298 555483712 /nfs/dbraw/zinc/48/37/12/555483712.db2.gz LZUWCOVXTHCZCP-SCTDSRPQSA-N 0 0 459.439 3.860 50 10 JHCARN CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1C ZINC000013525293 555487054 /nfs/dbraw/zinc/48/70/54/555487054.db2.gz OGRZQOVPEDGYTI-UHFFFAOYSA-N 0 0 466.490 3.984 50 10 JHCARN COc1ccc(N2CCN(C(=O)CCc3nc4cc(Cl)ccc4n(CC(C)C)c3=O)CC2)cc1 ZINC000013592894 555527886 /nfs/dbraw/zinc/52/78/86/555527886.db2.gz SMHAKYQOXCMGBY-UHFFFAOYSA-N 0 0 483.012 3.996 50 10 JHCARN CCN(CC)c1ccc([C@H]2N(C(=O)C(F)(F)F)CCN2S(=O)(=O)c2ccccc2)cc1 ZINC000020070092 555627165 /nfs/dbraw/zinc/62/71/65/555627165.db2.gz GSQHYTFURGEJGT-IBGZPJMESA-N 0 0 455.502 3.627 50 10 JHCARN COc1cccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(SC)=NSC4=NC3=O)cc2)c1 ZINC000020154801 555674628 /nfs/dbraw/zinc/67/46/28/555674628.db2.gz ZXPDPVIXODSCBG-ATKCCKKESA-N 0 0 452.517 3.854 50 10 JHCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(O[C@@H](C)c4ccccc4)cc3)C(=N)N21 ZINC000020206487 555697589 /nfs/dbraw/zinc/69/75/89/555697589.db2.gz GEALBBXOXUXSCH-INVMMPJSSA-N 0 0 468.560 3.838 50 10 JHCARN Cc1cccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)cc2)c1 ZINC000020207389 555698694 /nfs/dbraw/zinc/69/86/94/555698694.db2.gz FMWGPLMOERXXJL-FIUAZEGQSA-N 0 0 496.570 3.614 50 10 JHCARN Cc1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)cc2)cc1 ZINC000020207393 555698703 /nfs/dbraw/zinc/69/87/03/555698703.db2.gz XBNHVTIPLSCFKN-FIUAZEGQSA-N 0 0 496.570 3.614 50 10 JHCARN COc1cccc(OCCOc2c(OC)cc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2OC)c1 ZINC000020236554 555730218 /nfs/dbraw/zinc/73/02/18/555730218.db2.gz ZKUILCZFSOESEF-IZBVVJPSSA-N 0 0 479.489 3.621 50 10 JHCARN Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2O)[NH2+][C@@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000020548084 555806716 /nfs/dbraw/zinc/80/67/16/555806716.db2.gz PMFCFDUUWAOEOT-VVEDBRRQSA-N 0 0 495.535 3.698 50 10 JHCARN COc1ccc(N2CCN(C(=O)CCc3csc(NC(=O)c4cccs4)n3)CC2)cc1 ZINC000011796766 555828205 /nfs/dbraw/zinc/82/82/05/555828205.db2.gz ZJDYZSSLVZXBMT-UHFFFAOYSA-N 0 0 456.593 3.747 50 10 JHCARN COc1ccc(N2CCN(Cc3cccn3-c3nnc(N4CCC(C)CC4)s3)CC2)cc1 ZINC000020576416 555831045 /nfs/dbraw/zinc/83/10/45/555831045.db2.gz XLRJPDIAKFMDGP-UHFFFAOYSA-N 0 0 452.628 3.896 50 10 JHCARN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COC(=O)c3cccs3)c2C)c1 ZINC000015156160 555881121 /nfs/dbraw/zinc/88/11/21/555881121.db2.gz LPVJAKRUGRXVGP-UHFFFAOYSA-N 0 0 455.488 3.769 50 10 JHCARN COc1cc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)ccc1OCc1ccccc1 ZINC000022146350 555881532 /nfs/dbraw/zinc/88/15/32/555881532.db2.gz QIBSFCIGMLOVRE-HMAPJEAMSA-N 0 0 477.542 3.728 50 10 JHCARN Cc1cc(C(=O)[C@@H](C)N2CCN(c3ncccn3)CC2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000015403214 555904159 /nfs/dbraw/zinc/90/41/59/555904159.db2.gz OCJFWEPAQMMPKY-GOSISDBHSA-N 0 0 455.509 3.879 50 10 JHCARN CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000015746249 555984650 /nfs/dbraw/zinc/98/46/50/555984650.db2.gz KIOJTTPERIDXDG-BOPFTXTBSA-N 0 0 486.893 3.962 50 10 JHCARN CCCc1c(C)c2ccc([O-])c(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)c2oc1=O ZINC000022938176 555991330 /nfs/dbraw/zinc/99/13/30/555991330.db2.gz IZGUWHYWAZOIPS-UHFFFAOYSA-N 0 0 450.535 3.806 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3cc4cccnc4n(Cc4ccc(F)cc4)c3=O)CC2)cc1 ZINC000015883335 556058283 /nfs/dbraw/zinc/05/82/83/556058283.db2.gz ZRYSPXQSNSAWDX-UHFFFAOYSA-N 0 0 472.520 3.555 50 10 JHCARN Cc1cc(C(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000015982394 556100744 /nfs/dbraw/zinc/10/07/44/556100744.db2.gz LKEYFORHKHFQPX-RTBURBONSA-N 0 0 488.487 3.597 50 10 JHCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O ZINC000025056590 556176466 /nfs/dbraw/zinc/17/64/66/556176466.db2.gz HNNNGUTXNMURHR-VWLOTQADSA-N 0 0 466.607 3.639 50 10 JHCARN COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1 ZINC000016914715 556178954 /nfs/dbraw/zinc/17/89/54/556178954.db2.gz NJKDDYMMJHAWQN-DEOSSOPVSA-N 0 0 483.609 3.978 50 10 JHCARN COc1ccc(F)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1 ZINC000016914710 556178992 /nfs/dbraw/zinc/17/89/92/556178992.db2.gz NJKDDYMMJHAWQN-XMMPIXPASA-N 0 0 483.609 3.978 50 10 JHCARN COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)c1 ZINC000016914720 556179032 /nfs/dbraw/zinc/17/90/32/556179032.db2.gz BBPVLSFNPYFMEA-RUZDIDTESA-N 0 0 495.645 3.848 50 10 JHCARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914935 556179322 /nfs/dbraw/zinc/17/93/22/556179322.db2.gz YJHNVCREUOKHOU-SANMLTNESA-N 0 0 482.625 3.734 50 10 JHCARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N2CCc3ccccc3C2)cc1 ZINC000016914876 556179420 /nfs/dbraw/zinc/17/94/20/556179420.db2.gz HPGVALACHSOTKR-VWLOTQADSA-N 0 0 493.629 3.602 50 10 JHCARN COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1 ZINC000016914796 556179500 /nfs/dbraw/zinc/17/95/00/556179500.db2.gz ZHOKQGUNBNIPBQ-AREMUKBSSA-N 0 0 465.619 3.839 50 10 JHCARN Cc1cccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)c1 ZINC000017135492 556221645 /nfs/dbraw/zinc/22/16/45/556221645.db2.gz BJKUGIAOQVBUAH-HHHXNRCGSA-N 0 0 478.662 3.903 50 10 JHCARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000017287963 556251176 /nfs/dbraw/zinc/25/11/76/556251176.db2.gz GGKXPPIVGYSZLL-UHFFFAOYSA-N 0 0 462.527 3.745 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(N3C[C@@H](C)O[C@@H](C)C3)nc12 ZINC000027016480 556268526 /nfs/dbraw/zinc/26/85/26/556268526.db2.gz VVJABWDNAGICIY-RWHSFIEVSA-N 0 0 496.614 3.611 50 10 JHCARN 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COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2C)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000100371460 569758267 /nfs/dbraw/zinc/75/82/67/569758267.db2.gz OXUIUSNSOPMBHV-RJGXRXQPSA-N 0 0 467.477 3.699 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2F)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000100548156 569764125 /nfs/dbraw/zinc/76/41/25/569764125.db2.gz KBFIMIHUVSWUHB-FKBYEOEOSA-N 0 0 471.440 3.529 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]23)cc1 ZINC000100675469 569766599 /nfs/dbraw/zinc/76/65/99/569766599.db2.gz DXCMTIXTNZQAPA-VABKMULXSA-N 0 0 469.468 3.825 50 10 JHCARN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000100766525 569769238 /nfs/dbraw/zinc/76/92/38/569769238.db2.gz BJJVWVVNARMKBX-ZRBLBEILSA-N 0 0 458.474 3.712 50 10 JHCARN COc1ccc(N2CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4cc(NC(=O)C(C)C)ccc43)CC2)cc1 ZINC000036358677 569772322 /nfs/dbraw/zinc/77/23/22/569772322.db2.gz PLDNVJKUWIIVKQ-QHCPKHFHSA-N 0 0 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COc1cc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc(OC)c1OC ZINC000001196046 194067424 /nfs/dbraw/zinc/06/74/24/194067424.db2.gz RRSSKBPHFGKSDU-UYRXBGFRSA-N 0 0 497.598 3.916 50 10 JHCARN COc1cc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)ccc1OCCC(C)C ZINC000001820854 194146066 /nfs/dbraw/zinc/14/60/66/194146066.db2.gz HYWCYZYQHNFHJZ-LZNAANCOSA-N 0 0 455.623 3.508 50 10 JHCARN COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3nc(C)cs3)C2=O)cc(OC)c1OC ZINC000002950623 194177399 /nfs/dbraw/zinc/17/73/99/194177399.db2.gz KXUXTTFKFDBSJT-DHDCSXOGSA-N 0 0 479.605 3.707 50 10 JHCARN Cc1cc(C(=O)COC(=O)Cn2cnc3ccccc3c2=O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003323978 194282105 /nfs/dbraw/zinc/28/21/05/194282105.db2.gz GWUVCOOJSKONKA-UHFFFAOYSA-N 0 0 481.455 3.832 50 10 JHCARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@]4(CCc5ccccc5C4)C3=O)c2C)cc1 ZINC000003451268 194329039 /nfs/dbraw/zinc/32/90/39/194329039.db2.gz OSFINDMSTLVUME-HHHXNRCGSA-N 0 0 457.530 3.765 50 10 JHCARN COc1ccc([C@@H]2[C@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc3C(=O)N2C)cc1 ZINC000003657915 194354209 /nfs/dbraw/zinc/35/42/09/194354209.db2.gz LYSLVRLJGHASTR-KAYWLYCHSA-N 0 0 485.584 3.963 50 10 JHCARN CCN(CC)c1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1 ZINC000009161152 194576531 /nfs/dbraw/zinc/57/65/31/194576531.db2.gz LMZTYOBPWLQODW-ZUGBYVCQSA-N 0 0 452.584 3.555 50 10 JHCARN O=C1c2ccccc2-c2onc3c2c1c(NCCO)cc3N1CCN(c2ccccc2F)CC1 ZINC000009612277 194817104 /nfs/dbraw/zinc/81/71/04/194817104.db2.gz ZENJTXIQCRCARX-UHFFFAOYSA-N 0 0 458.493 3.909 50 10 JHCARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000009730631 194928984 /nfs/dbraw/zinc/92/89/84/194928984.db2.gz WGLBDLYBAHYOFQ-UHFFFAOYSA-N 0 0 458.898 3.549 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009875116 195008120 /nfs/dbraw/zinc/00/81/20/195008120.db2.gz RLWIRNFNENZGMQ-MHZLTWQESA-N 0 0 473.529 3.949 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(NCc3ccccc3)nc12 ZINC000012601896 195047020 /nfs/dbraw/zinc/04/70/20/195047020.db2.gz YKBNTYPAZZPYKS-YNGKYYQNSA-N 0 0 492.626 3.995 50 10 JHCARN CN(Cc1ccc(N2CCOCC2)cc1)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000012609047 195053261 /nfs/dbraw/zinc/05/32/61/195053261.db2.gz KKKKQVSIMVOTAE-LJAQVGFWSA-N 0 0 484.600 3.603 50 10 JHCARN Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)n1-c1ccccc1F ZINC000012642553 195072219 /nfs/dbraw/zinc/07/22/19/195072219.db2.gz IGKDKUAYCJZRCL-UHFFFAOYSA-N 0 0 458.511 3.523 50 10 JHCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CSc2nncn2-c2ccccc2)cc1 ZINC000012633108 195065120 /nfs/dbraw/zinc/06/51/20/195065120.db2.gz AABGDSHWHCADHA-JOCHJYFZSA-N 0 0 451.596 3.633 50 10 JHCARN COC(=O)c1ccc2c(c1)nc(SCC(=O)N(C)Cc1ccc(N(C)C)cc1)n(CC(C)C)c2=O ZINC000012633990 195065811 /nfs/dbraw/zinc/06/58/11/195065811.db2.gz PWNGHNVFNZAIDZ-UHFFFAOYSA-N 0 0 496.633 3.656 50 10 JHCARN COc1ccc(-n2c(C)cc(CNS(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(C)=O)c2C)cc1 ZINC000021932791 195335509 /nfs/dbraw/zinc/33/55/09/195335509.db2.gz TYEBZYZZBQNJTC-KRWDZBQOSA-N 0 0 467.591 3.879 50 10 JHCARN O=C1C=C2OC(=O)C[C@@H](c3cccc4nccnc43)C2=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12 ZINC000096221953 129996565 /nfs/dbraw/zinc/99/65/65/129996565.db2.gz FTWAYIGGYPUCLB-ZDUSSCGKSA-N 0 0 484.420 3.667 50 10 biogenic JHCARN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102862056 130333369 /nfs/dbraw/zinc/33/33/69/130333369.db2.gz CDYCBOBSXDNMEZ-DNVJHFABSA-N 0 0 458.474 3.712 50 10 JHCARN CC(C)(C)c1cc(O)c(O)c(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1 ZINC000016046885 519004816 /nfs/dbraw/zinc/00/48/16/519004816.db2.gz YNYUCPGEORGIMC-UHFFFAOYSA-N 0 0 489.457 3.726 50 10 JHCARN CC(C)Sc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)n1 ZINC000008613814 519788622 /nfs/dbraw/zinc/78/86/22/519788622.db2.gz JWAZZZAOESBKHF-KRWDZBQOSA-N 0 0 483.059 3.526 50 10 JHCARN CCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(OC)cc2)C1=O ZINC000016728778 520189809 /nfs/dbraw/zinc/18/98/09/520189809.db2.gz LVMWWGKLPKUCDF-AQTBWJFISA-N 0 0 466.588 3.926 50 10 JHCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000004509010 520482776 /nfs/dbraw/zinc/48/27/76/520482776.db2.gz SLZHOHNKZMOSEQ-VOSMRYOYSA-N 0 0 482.005 3.518 50 10 JHCARN CCCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)N2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000044803838 520495309 /nfs/dbraw/zinc/49/53/09/520495309.db2.gz WDRMZWWLARVSLM-OAQYLSRUSA-N 0 0 489.620 3.992 50 10 JHCARN CCOC(=O)C1=C(C)SC(c2c(-c3ccc(Cl)s3)[nH]c3[nH]c(=O)[nH]c(=O)c32)C1=O ZINC000012413800 521404656 /nfs/dbraw/zinc/40/46/56/521404656.db2.gz MWVIFSRGLYSFSN-UHFFFAOYSA-N 0 0 451.913 3.846 50 10 JHCARN CCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3ccc(C)cn3c2=O)SC1=S ZINC000016733350 521509622 /nfs/dbraw/zinc/50/96/22/521509622.db2.gz QWZWEVQWEIJSGG-NVMNQCDNSA-N 0 0 480.571 3.565 50 10 JHCARN CCN1C(=O)/C(=C\c2c(NCc3ccc(OC)cc3)nc3ccccn3c2=O)SC1=S ZINC000033313384 521514640 /nfs/dbraw/zinc/51/46/40/521514640.db2.gz LKMYWUNPFOKWHX-SFQUDFHCSA-N 0 0 452.561 3.536 50 10 JHCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4)c(Cl)c3)C(=N)N21 ZINC000020206836 521630759 /nfs/dbraw/zinc/63/07/59/521630759.db2.gz RVFLDMKEMMFQEI-IQGAPNPZSA-N 0 0 488.978 3.930 50 10 JHCARN CCOCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(C)cc3)C2=O)SC1=S ZINC000016729386 521705495 /nfs/dbraw/zinc/70/54/95/521705495.db2.gz VYENUDRFMLBRLJ-DQRAZIAOSA-N 0 0 495.626 3.978 50 10 JHCARN CCc1ccccc1N(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1ccccc1 ZINC000016156619 521847128 /nfs/dbraw/zinc/84/71/28/521847128.db2.gz AXZAZRYIJUMAEA-UHFFFAOYSA-N 0 0 493.629 3.802 50 10 JHCARN COc1cc(/C=C2\SC(=S)N(CC(=O)N3CCCc4ccccc43)C2=O)cc(OC)c1OC ZINC000001217886 521973796 /nfs/dbraw/zinc/97/37/96/521973796.db2.gz OIODOQQDJGFPAD-MOSHPQCFSA-N 0 0 484.599 3.893 50 10 JHCARN CN(C)c1ccc(CNC(=O)CCCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 ZINC000008593456 522188240 /nfs/dbraw/zinc/18/82/40/522188240.db2.gz MOUGXTRNKIPBCH-UHFFFAOYSA-N 0 0 468.623 3.588 50 10 JHCARN COc1ccc(-c2nc(C)cc(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000067257701 523197452 /nfs/dbraw/zinc/19/74/52/523197452.db2.gz RLNVFIITIFQQMM-UHFFFAOYSA-N 0 0 464.591 3.910 50 10 JHCARN COC(=O)Cn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1nccs1 ZINC000044085990 523387163 /nfs/dbraw/zinc/38/71/63/523387163.db2.gz ODSHRRHGILYPAA-UHFFFAOYSA-N 0 0 467.370 3.673 50 10 JHCARN COc1ccc(CC2=NN3C(=NC(=O)/C(=C/c4cc(OC)c(OC)c(OC)c4)C3=N)S2)cc1OC ZINC000036082034 523914370 /nfs/dbraw/zinc/91/43/70/523914370.db2.gz DQUCMIPCBNNKCQ-SISRYMNBSA-N 0 0 496.545 3.591 50 10 JHCARN CC[C@H](C)N1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccc(C)cn3c2=O)SC1=S ZINC000016734624 523944538 /nfs/dbraw/zinc/94/45/38/523944538.db2.gz BQFMMMAYIZCYJD-KBQQKMGSSA-N 0 0 458.609 3.594 50 10 JHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(/C=C\c4onc(C)c4NC(C)=O)cc3)CC2)cc1 ZINC000033171042 524428950 /nfs/dbraw/zinc/42/89/50/524428950.db2.gz SWPIOCZXTBFGQM-MLPAPPSSSA-N 0 0 496.589 3.631 50 10 JHCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)cc1 ZINC000033048026 524429526 /nfs/dbraw/zinc/42/95/26/524429526.db2.gz JARRDVCULIFVMW-UHFFFAOYSA-N 0 0 490.217 3.731 50 10 JHCARN COc1ccc(N2CCN([C@@H](CNC(=O)c3c(F)cccc3F)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000008601197 524431526 /nfs/dbraw/zinc/43/15/26/524431526.db2.gz LBANRGKQOPXHAH-QHCPKHFHSA-N 0 0 495.526 3.995 50 10 JHCARN COc1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(C(C)C)C3=O)C2=O)c(OC)c1 ZINC000016729755 524498483 /nfs/dbraw/zinc/49/84/83/524498483.db2.gz KLEFHKUBSBVQNT-MRCUWXFGSA-N 0 0 497.598 3.669 50 10 JHCARN Cc1ccccc1-c1c2c(c3n1-c1ccccc1N[C@H]3c1cc(O)ccc1O)n(C)c(=O)n(C)c2=O ZINC000021659073 525000638 /nfs/dbraw/zinc/00/06/38/525000638.db2.gz CIRAMLMHAVADOP-QHCPKHFHSA-N 0 0 480.524 3.929 50 10 JHCARN COc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]32)cc1 ZINC000095108955 525431971 /nfs/dbraw/zinc/43/19/71/525431971.db2.gz WFLWOVGGJGLYIB-FDFHNCONSA-N 0 0 471.440 3.529 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCC(C)C)C3=O)c(NCCCn3ccnc3)nc12 ZINC000033557325 525454673 /nfs/dbraw/zinc/45/46/73/525454673.db2.gz IDHLQOMGJNZSRV-XMHGGMMESA-N 0 0 496.662 3.949 50 10 JHCARN Cc1ccc(-c2c3c(c4n2-c2ccccc2N[C@@H]4c2ccc(O)c(O)c2)n(C)c(=O)n(C)c3=O)cc1 ZINC000021659012 525710251 /nfs/dbraw/zinc/71/02/51/525710251.db2.gz GPQHSCFNLQLUHL-HSZRJFAPSA-N 0 0 480.524 3.929 50 10 JHCARN Cc1c(NC(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000004507876 525833782 /nfs/dbraw/zinc/83/37/82/525833782.db2.gz XDIUJYSNOAHWOX-XMHGGMMESA-N 0 0 496.589 3.854 50 10 JHCARN Cc1cc(C(=O)Cn2nc(C)c(S(=O)(=O)N(C)Cc3ccco3)c2C)c(C)n1-c1ccccn1 ZINC000012517356 526217290 /nfs/dbraw/zinc/21/72/90/526217290.db2.gz CVJGILNODUWTNF-UHFFFAOYSA-N 0 0 481.578 3.599 50 10 JHCARN O=C(CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000033417523 526475661 /nfs/dbraw/zinc/47/56/61/526475661.db2.gz JPNYMBYJMXYHII-LICLKQGHSA-N 0 0 457.489 3.554 50 10 JHCARN N=C1/C(=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000006157201 526837615 /nfs/dbraw/zinc/83/76/15/526837615.db2.gz ABMHZJGQIJSKJT-RYEIUNSYSA-N 0 0 489.538 3.517 50 10 JHCARN N=C1/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000020356609 526838925 /nfs/dbraw/zinc/83/89/25/526838925.db2.gz QYHAAISUGBAPCE-WQCWKDQBSA-N 0 0 473.967 3.993 50 10 JHCARN Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2cccc(O)c2O)Nc2ccccc2-3)c(=O)n(C)c1=O ZINC000021658947 527090675 /nfs/dbraw/zinc/09/06/75/527090675.db2.gz KGTCYFCPYNGZSY-OAQYLSRUSA-N 0 0 466.497 3.621 50 10 JHCARN Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2ccc(O)cc2O)Nc2ccccc2-3)c(=O)n(C)c1=O ZINC000021658953 527091573 /nfs/dbraw/zinc/09/15/73/527091573.db2.gz ZVFBOXKMYSIXPP-QFIPXVFZSA-N 0 0 466.497 3.621 50 10 JHCARN CCOC(=O)[C@@H]1[C@@H](c2ccc(N(CC)Cc3ccccc3)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000000951770 553881555 /nfs/dbraw/zinc/88/15/55/553881555.db2.gz NSBZBUNSBUCZCD-JQVVWYNYSA-N 0 0 481.540 3.662 50 10 JHCARN O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N(CCO)Cc1ccccc1 ZINC000001217686 553933639 /nfs/dbraw/zinc/93/36/39/553933639.db2.gz JVMDYTZHMJORJY-PDGQHHTCSA-N 0 0 491.432 3.671 50 10 JHCARN CCOCCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S ZINC000002344456 554157869 /nfs/dbraw/zinc/15/78/69/554157869.db2.gz IBPCHNRPCTYOCO-LGMDPLHJSA-N 0 0 470.576 3.527 50 10 JHCARN CCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCSCC2)SC1=S ZINC000002345634 554158578 /nfs/dbraw/zinc/15/85/78/554158578.db2.gz MNNJDROVWUSOME-VKAVYKQESA-N 0 0 474.677 3.948 50 10 JHCARN Cc1c(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000002363473 554166767 /nfs/dbraw/zinc/16/67/67/554166767.db2.gz XBWQFKZLHAGCDL-ATVHPVEESA-N 0 0 452.517 3.798 50 10 JHCARN COCCN1C(=O)/C(=C/c2c(NCc3ccc(C)cc3)nc3c(C)cccn3c2=O)SC1=S ZINC000002390537 554179340 /nfs/dbraw/zinc/17/93/40/554179340.db2.gz RNUHDZPKVVOICW-UYRXBGFRSA-N 0 0 480.615 3.771 50 10 JHCARN CCOC(=O)c1sc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3)SC2=S)nc1C ZINC000002672206 554279976 /nfs/dbraw/zinc/27/99/76/554279976.db2.gz BERABZGOJOWJDT-KAMYIIQDSA-N 0 0 461.590 3.858 50 10 JHCARN CCOCCCN1C(=O)/C(=C2\c3cc(Br)ccc3N(CC)C2=O)SC1=S ZINC000002695349 554292272 /nfs/dbraw/zinc/29/22/72/554292272.db2.gz CKWJQKKHHOTUJL-PFONDFGASA-N 0 0 455.399 3.814 50 10 JHCARN COCCN1C(=O)/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)NC1=S ZINC000006288644 554527386 /nfs/dbraw/zinc/52/73/86/554527386.db2.gz GQDINBULKNWSMK-LFIBNONCSA-N 0 0 471.941 3.755 50 10 JHCARN O=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC(=S)N1N1CCOCC1 ZINC000008763607 554663843 /nfs/dbraw/zinc/66/38/43/554663843.db2.gz JJZCVEHUZIWEOV-YBEGLDIGSA-N 0 0 451.913 3.957 50 10 JHCARN CCc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000008766258 554666752 /nfs/dbraw/zinc/66/67/52/554666752.db2.gz WMOVYVHZUVLVEI-ZHZULCJRSA-N 0 0 492.626 3.887 50 10 JHCARN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCN(c2ccccc2)CC1 ZINC000008819626 554705385 /nfs/dbraw/zinc/70/53/85/554705385.db2.gz IUFBKYGANRPARU-JWGURIENSA-N 0 0 495.626 3.746 50 10 JHCARN CCOc1ccc(Br)cc1/C=C1/C(=O)N(CCOC)C(=O)N(c2ccccc2)C1=O ZINC000008875164 554770896 /nfs/dbraw/zinc/77/08/96/554770896.db2.gz XRCXMFYTHBKHPM-JXAWBTAJSA-N 0 0 473.323 3.873 50 10 JHCARN Cc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)c(C)n1-c1ccccc1 ZINC000008914543 554807540 /nfs/dbraw/zinc/80/75/40/554807540.db2.gz KGVVBWUWCUCONV-HRXHUYTNSA-N 0 0 460.563 3.726 50 10 JHCARN Cc1cc(NC(=O)COC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)ccc1Br ZINC000009141115 554934849 /nfs/dbraw/zinc/93/48/49/554934849.db2.gz RXUHJMAKJYHRLE-UHFFFAOYSA-N 0 0 493.313 3.911 50 10 JHCARN COCCN1C(=O)/C(=C/c2c(Oc3cccc(C)c3)nc3ccccn3c2=O)SC1=S ZINC000009159856 554949530 /nfs/dbraw/zinc/94/95/30/554949530.db2.gz BGPGICLOAUVAKD-LGMDPLHJSA-N 0 0 453.545 3.643 50 10 JHCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)c1cc(C)n(-c2nc[nH]n2)c1C ZINC000009222572 554991858 /nfs/dbraw/zinc/99/18/58/554991858.db2.gz BHKVMZJRKVCLJZ-UHFFFAOYSA-N 0 0 464.551 3.842 50 10 JHCARN CN(CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)Cc1ccc(N2CCOCC2)cc1 ZINC000009414494 555181706 /nfs/dbraw/zinc/18/17/06/555181706.db2.gz IDKROJBBNVBPHR-UHFFFAOYSA-N 0 0 476.552 3.985 50 10 JHCARN COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1 ZINC000009526973 555320575 /nfs/dbraw/zinc/32/05/75/555320575.db2.gz FHKVKHPODAWQFR-DEOSSOPVSA-N 0 0 481.618 3.852 50 10 JHCARN COc1ccc(N2CCN(C(=O)Cc3csc(NC(=O)Nc4ccccc4OC)n3)CC2)cc1 ZINC000009573671 555370806 /nfs/dbraw/zinc/37/08/06/555370806.db2.gz CWLOYLAAKJOSCN-UHFFFAOYSA-N 0 0 481.578 3.696 50 10 JHCARN CC(C)C1=NN2C(=NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccccc3)C2=N)S1 ZINC000009679071 555403644 /nfs/dbraw/zinc/40/36/44/555403644.db2.gz SVNVLQCVQFUGAP-ISFDWQSPSA-N 0 0 454.533 3.729 50 10 JHCARN COc1ccc(N2CCN(C(=O)CCc3nc4ccccc4n(CCc4ccccc4)c3=O)CC2)cc1 ZINC000009950659 555564950 /nfs/dbraw/zinc/56/49/50/555564950.db2.gz DUJRHIDGKWXNGX-UHFFFAOYSA-N 0 0 496.611 3.929 50 10 JHCARN COc1cc(/C=C2\C(=O)N=C3SC(c4cccnc4)=NN3C2=N)ccc1OC(=O)c1ccco1 ZINC000013770194 555614378 /nfs/dbraw/zinc/61/43/78/555614378.db2.gz PSLOWURRLKTURM-WTZVULCFSA-N 0 0 473.470 3.570 50 10 JHCARN COc1ccc(CC2=NN3C(=NC(=O)/C(=C/c4ccc(Br)o4)C3=N)S2)cc1OC ZINC000013778952 555617779 /nfs/dbraw/zinc/61/77/79/555617779.db2.gz IHONNFYZYIQGKY-ADAOELNFSA-N 0 0 475.324 3.921 50 10 JHCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=N)N21 ZINC000020206795 555697572 /nfs/dbraw/zinc/69/75/72/555697572.db2.gz RVFLANOOKJPUBC-ATKCCKKESA-N 0 0 475.983 3.759 50 10 JHCARN Cc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1-c1cc(Cl)ccc1C ZINC000020208131 555700114 /nfs/dbraw/zinc/70/01/14/555700114.db2.gz IIBATXBIZWYNRB-OCPFPYFVSA-N 0 0 475.983 3.677 50 10 JHCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)C2=N)S1 ZINC000020208230 555700455 /nfs/dbraw/zinc/70/04/55/555700455.db2.gz NIDCTGKBRQNPQK-LHTBISBZSA-N 0 0 462.940 3.920 50 10 JHCARN COc1ccc(-c2nc(CC(=O)N(C)Cc3ccc(N4CCOCC4)cc3)cs2)cc1OC ZINC000010906650 555746388 /nfs/dbraw/zinc/74/63/88/555746388.db2.gz ZXYCKQBKRKKYIN-UHFFFAOYSA-N 0 0 467.591 3.865 50 10 JHCARN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COC(=O)c3c(F)cccc3F)c2C)c1 ZINC000011030443 555755631 /nfs/dbraw/zinc/75/56/31/555755631.db2.gz HTWGCTPWCIQUGK-UHFFFAOYSA-N 0 0 485.439 3.985 50 10 JHCARN Cc1c(N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000011617264 555792536 /nfs/dbraw/zinc/79/25/36/555792536.db2.gz XBWQFKZLHAGCDL-SFQUDFHCSA-N 0 0 452.517 3.798 50 10 JHCARN COc1cc2c(cc1NCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)oc1ccccc12 ZINC000011619223 555792841 /nfs/dbraw/zinc/79/28/41/555792841.db2.gz BYWDZAYZEDUIRG-UHFFFAOYSA-N 0 0 453.520 3.896 50 10 JHCARN CN(Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1)Cc1ccc(N(C)C)cc1 ZINC000012052546 555896663 /nfs/dbraw/zinc/89/66/63/555896663.db2.gz QPJQLCXNGBWVIY-JOCHJYFZSA-N 0 0 452.628 3.842 50 10 JHCARN COc1ccc(N2C(=O)CN(c3ccc(OC)cc3OC)C(=O)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000015413099 555904944 /nfs/dbraw/zinc/90/49/44/555904944.db2.gz NCEQXAPGSDWGJL-AREMUKBSSA-N 0 0 475.545 3.900 50 10 JHCARN COc1ccccc1/C=C1/SC(=S)N(CCC(=O)N2CCN(c3ccccc3)CC2)C1=O ZINC000022276319 555913756 /nfs/dbraw/zinc/91/37/56/555913756.db2.gz PGKKDXFGILSFJD-HEHNFIMWSA-N 0 0 467.616 3.635 50 10 JHCARN CCOc1ccccc1CN1CCc2nc(N3CCN(c4ccc(OC)cc4)CC3)ncc2C1 ZINC000015779458 555997913 /nfs/dbraw/zinc/99/79/13/555997913.db2.gz YJVQTLFUZPJRIP-UHFFFAOYSA-N 0 0 459.594 3.769 50 10 JHCARN O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CCSCC2)SC(=S)N1Cc1ccccc1 ZINC000023055275 556003538 /nfs/dbraw/zinc/00/35/38/556003538.db2.gz XOAWWCGRIHJJIG-NBVRZTHBSA-N 0 0 480.640 3.649 50 10 JHCARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 ZINC000015930915 556070393 /nfs/dbraw/zinc/07/03/93/556070393.db2.gz CVMHNTFBPJRJQM-UHFFFAOYSA-N 0 0 459.518 3.519 50 10 JHCARN COc1ccc2c3ccc(OCC(=O)N4CC[C@@]5(O)CCCC[C@@H]5C4)c(C)c3oc(=O)c2c1 ZINC000015954406 556087805 /nfs/dbraw/zinc/08/78/05/556087805.db2.gz WGRWGISHTMYQMW-QUGAMOGWSA-N 0 0 451.519 3.796 50 10 biogenic JHCARN COc1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)CC2)cc1 ZINC000012628551 556093413 /nfs/dbraw/zinc/09/34/13/556093413.db2.gz XDMWTPBYLHAEGI-IBGZPJMESA-N 0 0 467.875 3.822 50 10 JHCARN Cc1ccc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)c(Br)c1 ZINC000012942704 556155557 /nfs/dbraw/zinc/15/55/57/556155557.db2.gz RAUYFIBETHOTBT-UHFFFAOYSA-N 0 0 453.767 3.583 50 10 JHCARN CN(C)c1ccc([C@H](CNC(=O)COc2ccccc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914097 556177836 /nfs/dbraw/zinc/17/78/36/556177836.db2.gz KWGFHDUABZVSEO-MHZLTWQESA-N 0 0 458.606 3.811 50 10 JHCARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(F)c2)N2CCc3ccccc3C2)cc1 ZINC000016914923 556179273 /nfs/dbraw/zinc/17/92/73/556179273.db2.gz HSOYRPGDUKGDES-VWLOTQADSA-N 0 0 453.583 3.970 50 10 JHCARN COc1ccc(N2CCN([C@@H](CNC(=O)c3ccc(F)cc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953863 556184817 /nfs/dbraw/zinc/18/48/17/556184817.db2.gz DGCIUTMNHPAHTH-DEOSSOPVSA-N 0 0 477.536 3.856 50 10 JHCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cc(Cl)ccc3O)C2=O)cc1OC ZINC000027530613 556291001 /nfs/dbraw/zinc/29/10/01/556291001.db2.gz NFIKJXJNJVPYLQ-CAOOACKPSA-N 0 0 464.952 3.903 50 10 JHCARN CCOC(=O)c1sc(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)nc1C ZINC000028467633 556334134 /nfs/dbraw/zinc/33/41/34/556334134.db2.gz VWCVXKXJAHRYBU-UVTDQMKNSA-N 0 0 479.580 3.997 50 10 JHCARN Cc1ccc(-n2c(SCC(=O)N(C)Cc3ccc(N(C)C)cc3)nnc2N2CCCC2)cc1 ZINC000019605132 556357194 /nfs/dbraw/zinc/35/71/94/556357194.db2.gz XMPQZGNMHNEGBC-UHFFFAOYSA-N 0 0 464.639 3.993 50 10 JHCARN COC(=O)C1=C(C)N(c2ccccc2F)C(=O)/C1=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1 ZINC000032193820 556433300 /nfs/dbraw/zinc/43/33/00/556433300.db2.gz ZSPFUESJOJMJKE-XSFVSMFZSA-N 0 0 496.516 3.774 50 10 JHCARN COc1ccc(N2CCN(C(=O)[C@@H](C)n3c4cc(C)c(C)cc4nc(C(F)(F)F)c3=O)CC2)cc1 ZINC000032945054 556559733 /nfs/dbraw/zinc/55/97/33/556559733.db2.gz SVBCPDWEZJTXLR-QGZVFWFLSA-N 0 0 488.510 3.951 50 10 JHCARN CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCc3ccc(N(C)C)cc3)CC2)c2ccccc2O1 ZINC000008588542 562941500 /nfs/dbraw/zinc/94/15/00/562941500.db2.gz ZLQRBNXMMSMKBO-JOCHJYFZSA-N 0 0 450.583 3.878 50 10 JHCARN Cc1cc(N)c(-n2cc3c(c2-c2ccc(Br)cc2)c(=O)n(C)c(=O)n3C)cc1C ZINC000008613994 562948052 /nfs/dbraw/zinc/94/80/52/562948052.db2.gz IPAMOTSRKIXWPG-UHFFFAOYSA-N 0 0 453.340 3.656 50 10 JHCARN CCOC(=O)C1=C(C)SC(c2c(-c3cc(C)ccc3C)[nH]c3c2c(=O)n(C)c(=O)n3C)C1=O ZINC000008674016 562950423 /nfs/dbraw/zinc/95/04/23/562950423.db2.gz WSROJSYJJJVFHA-UHFFFAOYSA-N 0 0 467.547 3.768 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000008721394 569598541 /nfs/dbraw/zinc/59/85/41/569598541.db2.gz BEDLJFQCKOWGMI-SANMLTNESA-N 0 0 477.492 3.654 50 10 JHCARN CN(C)c1ccc(CNC(=O)c2cccc(Cn3c(=O)c4cccn4c4cccnc43)c2)cc1 ZINC000033018580 569618291 /nfs/dbraw/zinc/61/82/91/569618291.db2.gz YFZCYLQRHMWDSI-UHFFFAOYSA-N 0 0 451.530 3.694 50 10 JHCARN COc1ccc(N2CCN(c3nnc(C(=O)NCc4ccccc4)c4ccccc43)CC2)cc1 ZINC000034838491 569666632 /nfs/dbraw/zinc/66/66/32/569666632.db2.gz AMOVNXXRZLDCAT-UHFFFAOYSA-N 0 0 453.546 3.895 50 10 JHCARN CCOc1ccccc1NC(=O)CSc1cc(N2CCN(c3ccc(OC)cc3)CC2)ncn1 ZINC000065133705 569667964 /nfs/dbraw/zinc/66/79/64/569667964.db2.gz MGVANSWQWCEGHB-UHFFFAOYSA-N 0 0 479.606 3.941 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3nnn(-c4ccc(Cl)cc4)c3-c3cccnc3)CC2)cc1 ZINC000067262891 569683225 /nfs/dbraw/zinc/68/32/25/569683225.db2.gz MOIUGVOGYNAZHY-UHFFFAOYSA-N 0 0 474.952 3.954 50 10 JHCARN COc1ccc(N2CCN(c3c(C(=O)N4CCOCC4)cnc4ccc(Cl)cc43)CC2)cc1 ZINC000067288072 569684780 /nfs/dbraw/zinc/68/47/80/569684780.db2.gz BDHIFWHVWVNYML-UHFFFAOYSA-N 0 0 466.969 3.696 50 10 JHCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 ZINC000071835165 569698798 /nfs/dbraw/zinc/69/87/98/569698798.db2.gz IPCSBIPBYFHODA-JWQCQUIFSA-N 0 0 472.589 3.909 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(C)cc1)C(=O)c1ccc(OC)cc1 ZINC000035960317 569736289 /nfs/dbraw/zinc/73/62/89/569736289.db2.gz UYCLSVXVXBYOHZ-SANMLTNESA-N 0 0 488.588 3.809 50 10 JHCARN O=C(NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)c1cccc(Br)c1 ZINC000098002883 569749403 /nfs/dbraw/zinc/74/94/03/569749403.db2.gz KRAHZDCAXONJBQ-MFOYZWKCSA-N 0 0 491.388 3.809 50 10 JHCARN O=C(NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)c1ccc(Cl)cc1F ZINC000098002906 569749469 /nfs/dbraw/zinc/74/94/69/569749469.db2.gz RXKUGTRHHFCTDU-IUXPMGMMSA-N 0 0 464.927 3.839 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)cc1 ZINC000101101992 569782853 /nfs/dbraw/zinc/78/28/53/569782853.db2.gz YJZXZFLLIGBEGX-ZRBLBEILSA-N 0 0 451.478 3.686 50 10 JHCARN CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000101482517 569799285 /nfs/dbraw/zinc/79/92/85/569799285.db2.gz GRFMIDRYNOVTIM-YTFSRNRJSA-N 0 0 467.477 3.780 50 10 JHCARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000101484070 569799304 /nfs/dbraw/zinc/79/93/04/569799304.db2.gz JMMQRWZZOPIFOI-BHDDXSALSA-N 0 0 482.448 3.598 50 10 JHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc(C)c(F)c3)CC2)cc1 ZINC000038487584 569802123 /nfs/dbraw/zinc/80/21/23/569802123.db2.gz CNQQSGNCLGVZSZ-UHFFFAOYSA-N 0 0 489.594 3.967 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(F)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000101837266 569806118 /nfs/dbraw/zinc/80/61/18/569806118.db2.gz XUOKUWVPQGJENZ-BHDDXSALSA-N 0 0 455.441 3.829 50 10 JHCARN CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000102059596 569809325 /nfs/dbraw/zinc/80/93/25/569809325.db2.gz UMLULVIXRRRYMS-YTFSRNRJSA-N 0 0 467.477 3.780 50 10 JHCARN CC[C@@H](C)N1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S ZINC000039729203 569811141 /nfs/dbraw/zinc/81/11/41/569811141.db2.gz XHEGALNPEGEXHT-DSWHRGLISA-N 0 0 458.609 3.594 50 10 JHCARN CCOC(=O)[C@@H]1[C@@H](c2ccc(N(CC)Cc3ccccc3)cc2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000245391916 570067662 /nfs/dbraw/zinc/06/76/62/570067662.db2.gz NSBZBUNSBUCZCD-NNMXDRDESA-N 0 0 481.540 3.662 50 10 JHCARN C[C@@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)C1 ZINC000252186206 570079888 /nfs/dbraw/zinc/07/98/88/570079888.db2.gz UICGYMWJRHNAJH-PSGICCPGSA-N 0 0 484.647 3.557 50 10 JHCARN COC(=O)C[C@H](c1c[nH]nc1-c1ccccc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253400664 570096517 /nfs/dbraw/zinc/09/65/17/570096517.db2.gz FBZOCNTWDDGZAP-LJQANCHMSA-N 0 0 489.528 3.601 50 10 JHCARN C=Cn1ccnc1P(=NN=Nc1ccc(S(N)(=O)=O)cc1)(N(CC)CC)N(CC)CC ZINC000263621610 570173737 /nfs/dbraw/zinc/17/37/37/570173737.db2.gz HUSRCOFTILKXPM-UHFFFAOYSA-N 0 0 466.552 3.670 50 10 JHCARN CCS(=O)(=O)N1CCN(C2=NC(=O)/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)S2)CC1 ZINC000390834963 570185480 /nfs/dbraw/zinc/18/54/80/570185480.db2.gz XKPUUPSCLWASQX-CYVLTUHYSA-N 0 0 493.695 3.925 50 10 JHCARN CCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1OCC(=O)Nc1ccccc1C ZINC000000682024 193894379 /nfs/dbraw/zinc/89/43/79/193894379.db2.gz MRVHCQRQUJDMHM-UHFFFAOYSA-N 0 0 495.601 3.790 50 10 JHCARN Cn1c(Cc2ccccc2)nnc1SCC(=O)NCc1cc(C(=O)c2ccccc2)ccc1O ZINC000001160038 194054245 /nfs/dbraw/zinc/05/42/45/194054245.db2.gz IVCBZDGVGDVDKB-UHFFFAOYSA-N 0 0 472.570 3.751 50 10 JHCARN CN1C(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N(C)C1=S ZINC000001176633 194061936 /nfs/dbraw/zinc/06/19/36/194061936.db2.gz MKPUGQFVEIILTH-UHFFFAOYSA-N 0 0 490.335 3.535 50 10 JHCARN CCOC(=O)N1CCN(/C(C)=C2/C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)CC1 ZINC000001240843 194078740 /nfs/dbraw/zinc/07/87/40/194078740.db2.gz IVJSQWUJXWMAAY-NTCAYCPXSA-N 0 0 467.473 3.609 50 10 JHCARN CCN1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N(CC)C1=S ZINC000001301257 194082659 /nfs/dbraw/zinc/08/26/59/194082659.db2.gz QKXTVDNNBDKJHB-UHFFFAOYSA-N 0 0 478.324 3.996 50 10 JHCARN COCCN1C(=O)/C(=C2/c3ccccc3N(CC(=O)Nc3ccc(Cl)cc3)C2=O)SC1=S ZINC000001902011 194153988 /nfs/dbraw/zinc/15/39/88/194153988.db2.gz ZIDLALNAVYXVMZ-VHEBQXMUSA-N 0 0 487.990 3.543 50 10 JHCARN CC[C@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2OC)cc1 ZINC000002948072 194176576 /nfs/dbraw/zinc/17/65/76/194176576.db2.gz VNCUKAFITBCFPM-HNNXBMFYSA-N 0 0 454.548 3.581 50 10 JHCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(C(=O)Nc4ccccc4C)ccc3F)CC2)cc1 ZINC000003021796 194208993 /nfs/dbraw/zinc/20/89/93/194208993.db2.gz KBCMLIUMLJLLKP-UHFFFAOYSA-N 0 0 483.565 3.906 50 10 JHCARN COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1C ZINC000003365552 194302956 /nfs/dbraw/zinc/30/29/56/194302956.db2.gz UPPHXIVITFEQHD-UHFFFAOYSA-N 0 0 467.909 3.898 50 10 JHCARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@]4(CCc5ccccc5C4)C3=O)c2C)cc1 ZINC000003451271 194329254 /nfs/dbraw/zinc/32/92/54/194329254.db2.gz OSFINDMSTLVUME-MHZLTWQESA-N 0 0 457.530 3.765 50 10 JHCARN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)CC2)cc1 ZINC000004057850 194373549 /nfs/dbraw/zinc/37/35/49/194373549.db2.gz UFTMMFMDMLWONB-UHFFFAOYSA-N 0 0 486.601 3.779 50 10 JHCARN CN1CCCc2cc([C@@H](CNC(=O)c3cccc(Br)c3)N3CCOCC3)ccc21 ZINC000021886934 195324714 /nfs/dbraw/zinc/32/47/14/195324714.db2.gz JCAWBIGPASRYHA-JOCHJYFZSA-N 0 0 458.400 3.635 50 10 JHCARN Cc1cc(C(=O)COC(=O)CN2C(=O)CCC2=O)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1 ZINC000062620733 195427124 /nfs/dbraw/zinc/42/71/24/195427124.db2.gz UQFKJTGRQRIFDR-UHFFFAOYSA-N 0 0 470.831 3.641 50 10 JHCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000004509012 520482902 /nfs/dbraw/zinc/48/29/02/520482902.db2.gz SLZHOHNKZMOSEQ-FGGAIWKESA-N 0 0 482.005 3.518 50 10 JHCARN CCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@@H](C)C2)SC1=S ZINC000013424033 520553785 /nfs/dbraw/zinc/55/37/85/520553785.db2.gz HIHHQDKHAWBOLQ-VZSJXSDZSA-N 0 0 472.636 3.618 50 10 JHCARN CCCSc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)n1 ZINC000008612120 520568135 /nfs/dbraw/zinc/56/81/35/520568135.db2.gz AOJCWPCKBZJKSV-KRWDZBQOSA-N 0 0 483.059 3.528 50 10 JHCARN CC1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)CC1 ZINC000001185546 521049488 /nfs/dbraw/zinc/04/94/88/521049488.db2.gz CILZHPWEUMGBSO-AQTBWJFISA-N 0 0 466.588 3.925 50 10 JHCARN CCOc1ccccc1NC(=O)CSc1nccnc1N1CCN(c2ccc(OC)cc2)CC1 ZINC000033292927 521531521 /nfs/dbraw/zinc/53/15/21/521531521.db2.gz COTQBGQWIWATSQ-UHFFFAOYSA-N 0 0 479.606 3.941 50 10 JHCARN CC[C@@H](CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(F)cc2)C1=O ZINC000033774694 522574591 /nfs/dbraw/zinc/57/45/91/522574591.db2.gz MNFNWOKNFOGWFD-WAKXPGHKSA-N 0 0 498.605 3.726 50 10 JHCARN COc1ccc(-c2c3c(c4n2-c2ccccc2N[C@H]4c2cccc(O)c2O)n(C)c(=O)n(C)c3=O)cc1 ZINC000021659107 523079441 /nfs/dbraw/zinc/07/94/41/523079441.db2.gz WUOWWXMRTZXAQW-QFIPXVFZSA-N 0 0 496.523 3.630 50 10 JHCARN COc1ccc(Cn2ccc3nc(C)c(C(=O)N4CCN(c5ccc(OC)cc5)CC4)cc3c2=O)cc1 ZINC000008605545 524261747 /nfs/dbraw/zinc/26/17/47/524261747.db2.gz AZCLJVHXQPITCS-UHFFFAOYSA-N 0 0 498.583 3.733 50 10 JHCARN COc1ccc(N2CCN(C(=O)CCc3nnc4ccc(-c5ccc(C)c(C)c5)nn43)CC2)cc1 ZINC000033309498 524410357 /nfs/dbraw/zinc/41/03/57/524410357.db2.gz LSLREKROGIIGAA-UHFFFAOYSA-N 0 0 470.577 3.698 50 10 JHCARN COc1ccc(N2CCN(c3cc(SCC(=O)Nc4cc(F)ccc4F)ncn3)CC2)cc1 ZINC000049006826 524436687 /nfs/dbraw/zinc/43/66/87/524436687.db2.gz NNWZUNKYBXLOKK-UHFFFAOYSA-N 0 0 471.533 3.821 50 10 JHCARN COc1ccc(NC(=O)CCN2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1 ZINC000008871600 524480324 /nfs/dbraw/zinc/48/03/24/524480324.db2.gz WAPWGGUKXVAIQG-CPNJWEJPSA-N 0 0 488.587 3.951 50 10 JHCARN C[C@H](O)CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2Cl)C1=O ZINC000016805872 525784424 /nfs/dbraw/zinc/78/44/24/525784424.db2.gz RPWGAUKTVTUSFG-NWRYFCBHSA-N 0 0 487.006 3.542 50 10 JHCARN Cc1cc(C(=O)COC(=O)[C@@H](C)NC(=O)C(C)(C)C)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000022525171 526212021 /nfs/dbraw/zinc/21/20/21/526212021.db2.gz HSORPDMUYOGLJI-CQSZACIVSA-N 0 0 450.482 3.972 50 10 JHCARN O=C1Nc2ccccc2[C@@]12C(=C(O)c1ccccc1)C1(C(=O)c3ccccc3C1=O)N1CCC[C@H]12 ZINC000020410449 526795130 /nfs/dbraw/zinc/79/51/30/526795130.db2.gz PFNVEKFZIFJNBO-SNUWEPMUSA-N 0 0 462.505 3.672 50 10 biogenic JHCARN O=C1/C(=C\c2c(=O)n3ccccc3nc2NC[C@H]2CCCO2)SC(=S)N1CCc1ccccc1 ZINC000023199935 526944792 /nfs/dbraw/zinc/94/47/92/526944792.db2.gz GQICLGQYGMSVHW-KETZHDHUSA-N 0 0 492.626 3.729 50 10 JHCARN CN1C(=O)C(=Cc2cn(CCOc3ccccc3Cl)c3ccccc23)C(=O)N(C)C1=S ZINC000000637617 553721771 /nfs/dbraw/zinc/72/17/71/553721771.db2.gz SYOBQEAQPSPLAE-UHFFFAOYSA-N 0 0 453.951 3.972 50 10 JHCARN CC(=O)C(C(C)=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1 ZINC000000822119 553786740 /nfs/dbraw/zinc/78/67/40/553786740.db2.gz MZVPTQQLBLFTFQ-UHFFFAOYSA-N 0 0 486.571 3.550 50 10 JHCARN Cc1c(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000002056053 554013882 /nfs/dbraw/zinc/01/38/82/554013882.db2.gz VIFGGFYHMDSOOJ-WQRHYEAKSA-N 0 0 451.529 3.619 50 10 JHCARN CCCN(CCC)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000002323232 554148123 /nfs/dbraw/zinc/14/81/23/554148123.db2.gz KHSCZSYIBMPIQP-IYWFSZBXSA-N 0 0 472.636 3.701 50 10 JHCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000002472798 554224889 /nfs/dbraw/zinc/22/48/89/554224889.db2.gz ORVGKKKWWGGEGH-FBHQFGEZSA-N 0 0 482.005 3.518 50 10 JHCARN O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)c1ccc(O)c(O)c1 ZINC000002628213 554251236 /nfs/dbraw/zinc/25/12/36/554251236.db2.gz NDZWKVWFASRGGI-UHFFFAOYSA-N 0 0 462.531 3.646 50 10 JHCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000008435213 554587210 /nfs/dbraw/zinc/58/72/10/554587210.db2.gz NKAUIIBOXDOGLC-VOSMRYOYSA-N 0 0 482.005 3.518 50 10 JHCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NC[C@@H](O)c3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000008772094 554671983 /nfs/dbraw/zinc/67/19/83/554671983.db2.gz OHTUEZHHJSLYBA-UWCCLZHFSA-N 0 0 480.615 3.840 50 10 JHCARN CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)cc1 ZINC000008819389 554704472 /nfs/dbraw/zinc/70/44/72/554704472.db2.gz DXGGEWBSSVXKTO-UNOMPAQXSA-N 0 0 486.571 3.720 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCc4ccccc4)C3=O)c(N(C)C)nc12 ZINC000008827832 554717796 /nfs/dbraw/zinc/71/77/96/554717796.db2.gz JZAGJOUVQHCFMA-CYVLTUHYSA-N 0 0 464.616 3.903 50 10 JHCARN Cc1ccc2nc(NCCCO)c(/C=C3\SC(=S)N(CCCc4ccccc4)C3=O)c(=O)n2c1 ZINC000008827834 554717830 /nfs/dbraw/zinc/71/78/30/554717830.db2.gz RHOGTIGHHOMPPT-HKWRFOASSA-N 0 0 494.642 3.631 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(NCCCn3ccnc3)nc12 ZINC000008834858 554732997 /nfs/dbraw/zinc/73/29/97/554732997.db2.gz LRFVFUFOTZNCFP-PDGQHHTCSA-N 0 0 482.635 3.559 50 10 JHCARN COc1ccc2c3ccc(OCC(=O)N4CC[C@@]5(O)CCCC[C@H]5C4)c(C)c3oc(=O)c2c1 ZINC000008918187 554814414 /nfs/dbraw/zinc/81/44/14/554814414.db2.gz WGRWGISHTMYQMW-QLXKLKPCSA-N 0 0 451.519 3.796 50 10 biogenic JHCARN CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)cc1 ZINC000008951760 554834888 /nfs/dbraw/zinc/83/48/88/554834888.db2.gz BOYJGNOWGADYAH-LDADJPATSA-N 0 0 456.545 3.712 50 10 JHCARN O=C(CSc1ncc(-c2ccc(F)cc2)n1Cc1ccccc1)NCCN1C(=O)CSC1=O ZINC000009126838 554921307 /nfs/dbraw/zinc/92/13/07/554921307.db2.gz PDMVKBSICBOVLF-UHFFFAOYSA-N 0 0 484.578 3.641 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3cnn(C)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1 ZINC000009227878 555001079 /nfs/dbraw/zinc/00/10/79/555001079.db2.gz KFKNZMROQXUECQ-UHFFFAOYSA-N 0 0 483.613 3.506 50 10 JHCARN O=C(NC1CCCCC1)NN1C(=O)C(=Cc2ccc(I)o2)SC1=S ZINC000009234579 555008181 /nfs/dbraw/zinc/00/81/81/555008181.db2.gz DPXHHCHQLSFCGM-DHZHZOJOSA-N 0 0 477.349 3.632 50 10 JHCARN COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(c1ccc2c(c1)OCCO2)CO3 ZINC000009411102 555178279 /nfs/dbraw/zinc/17/82/79/555178279.db2.gz HJCLXLUBSFWPRY-UHFFFAOYSA-N 0 0 457.866 3.598 50 10 JHCARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(N3CCOCC3)cc2)NC(=S)N1 ZINC000009540678 555333935 /nfs/dbraw/zinc/33/39/35/555333935.db2.gz CYTOMKXYGZVDMN-FQEVSTJZSA-N 0 0 476.524 3.974 50 10 JHCARN COCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000013643884 555549320 /nfs/dbraw/zinc/54/93/20/555549320.db2.gz BOIXKDCOXJAIRB-GUUQCMFRSA-N 0 0 486.663 3.723 50 10 JHCARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=N/N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020025662 555603453 /nfs/dbraw/zinc/60/34/53/555603453.db2.gz UTYDYLSZVVLISJ-CYYJNZCTSA-N 0 0 465.510 3.898 50 10 JHCARN COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1OC ZINC000010188445 555645030 /nfs/dbraw/zinc/64/50/30/555645030.db2.gz BPRXTMYPVAJWFS-DEOSSOPVSA-N 0 0 488.588 3.629 50 10 JHCARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C(=N)N21 ZINC000020205668 555696803 /nfs/dbraw/zinc/69/68/03/555696803.db2.gz JUCYYWOKKDKZCB-GHZHVEGCSA-N 0 0 466.953 3.705 50 10 JHCARN Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1cccc2ccccc21 ZINC000020205900 555697004 /nfs/dbraw/zinc/69/70/04/555697004.db2.gz KTPOAIBGUGEMOT-FZAWDKCWSA-N 0 0 477.571 3.869 50 10 JHCARN Cc1ccc(COc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)cc2)cc1 ZINC000020207310 555698675 /nfs/dbraw/zinc/69/86/75/555698675.db2.gz AEBXXTQBEGKVCH-PLLOTBJKSA-N 0 0 482.587 3.974 50 10 JHCARN Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)c(C)n1-c1ccc(F)cc1 ZINC000020207290 555698696 /nfs/dbraw/zinc/69/86/96/555698696.db2.gz BYARUHOPCCTZKK-HRRBDRACSA-N 0 0 473.555 3.633 50 10 JHCARN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(Cl)c3)C2=N)S1 ZINC000020208010 555699915 /nfs/dbraw/zinc/69/99/15/555699915.db2.gz WSDGKSKSLVMCKS-BQLOJNAPSA-N 0 0 474.951 3.540 50 10 JHCARN Cc1cccc(C(=O)Oc2ccc(/C=C3\C(=N)N4N=C(N5CCCC5)SC4=NC3=O)cc2)c1 ZINC000020356339 555786071 /nfs/dbraw/zinc/78/60/71/555786071.db2.gz NIVBEZGDRHSCOQ-QCYUAWMTSA-N 0 0 459.531 3.887 50 10 JHCARN Cc1ccccc1OCCCn1cccc1/C=C1\C(=N)N2N=C(N3CCCC3)SC2=NC1=O ZINC000020356402 555786288 /nfs/dbraw/zinc/78/62/88/555786288.db2.gz GFFKPQFOCIVSSB-MTTFDBCOSA-N 0 0 462.579 3.938 50 10 JHCARN CCc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(N5CCOCC5)SC4=NC3=O)c2C)cc1 ZINC000020356638 555786813 /nfs/dbraw/zinc/78/68/13/555786813.db2.gz GXIQPBBNDDIVAQ-BJRGRWSZSA-N 0 0 462.579 3.565 50 10 JHCARN Cc1cc(C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000012561208 556054120 /nfs/dbraw/zinc/05/41/20/556054120.db2.gz PCXFQVXDMVSROQ-HSZRJFAPSA-N 0 0 495.601 3.533 50 10 JHCARN O=C(c1cn(C[C@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2)N1CCCc2ccccc21 ZINC000023994024 556114777 /nfs/dbraw/zinc/11/47/77/556114777.db2.gz WEMSETXIAZQSDJ-OAQYLSRUSA-N 0 0 454.530 3.911 50 10 JHCARN COc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914148 556177884 /nfs/dbraw/zinc/17/78/84/556177884.db2.gz CXEQMKZHDBZWRC-MUUNZHRXSA-N 0 0 472.633 3.983 50 10 JHCARN CN(C)c1ccc([C@H](CNS(=O)(=O)CCc2ccccc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914677 556179072 /nfs/dbraw/zinc/17/90/72/556179072.db2.gz AGQIZXAGRWADCY-NDEPHWFRSA-N 0 0 492.689 3.778 50 10 JHCARN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)c(OC)c1 ZINC000016914829 556179448 /nfs/dbraw/zinc/17/94/48/556179448.db2.gz LVXHYVGAHUASCI-VWLOTQADSA-N 0 0 495.645 3.848 50 10 JHCARN COc1ccc(N2CCN([C@@H](CNC(=O)c3cccc(F)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953875 556185034 /nfs/dbraw/zinc/18/50/34/556185034.db2.gz ZTEXDPFAAIOZME-DEOSSOPVSA-N 0 0 477.536 3.856 50 10 JHCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1ccccc1 ZINC000017196971 556238437 /nfs/dbraw/zinc/23/84/37/556238437.db2.gz OWKYRXOYKBLQEZ-UHFFFAOYSA-N 0 0 494.310 3.633 50 10 JHCARN Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1C ZINC000018178207 556298217 /nfs/dbraw/zinc/29/82/17/556298217.db2.gz QXBFNCLYLHXWGK-VJBWXMMDSA-N 0 0 451.478 3.999 50 10 JHCARN COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(C)cc1)OC21C(=O)c2ccccc2C1=O ZINC000018180719 556299089 /nfs/dbraw/zinc/29/90/89/556299089.db2.gz BVCCFCSRUWVCKM-VABKMULXSA-N 0 0 467.477 3.699 50 10 JHCARN C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)N(C)Cc2ccc(N(C)C)cc2)cc1 ZINC000019123460 556331303 /nfs/dbraw/zinc/33/13/03/556331303.db2.gz FDPJCBRSKYRRQF-NHCUHLMSSA-N 0 0 495.620 3.736 50 10 JHCARN C[C@@H]1C[C@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)C1 ZINC000028467527 556334145 /nfs/dbraw/zinc/33/41/45/556334145.db2.gz UICGYMWJRHNAJH-QHAAJSESSA-N 0 0 484.647 3.557 50 10 JHCARN Cc1cc(C(=O)COC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000008707263 569594695 /nfs/dbraw/zinc/59/46/95/569594695.db2.gz XZOOPFNVKMKIMW-UHFFFAOYSA-N 0 0 487.405 3.798 50 10 JHCARN COc1ccc(N2CCN(c3cc(SCC(=O)NCCCc4ccccc4)ncn3)CC2)cc1 ZINC000065133786 569668068 /nfs/dbraw/zinc/66/80/68/569668068.db2.gz XIZJRWCOHNWMRT-UHFFFAOYSA-N 0 0 477.634 3.653 50 10 JHCARN COc1ccc(N2CCN(C(=O)CN3CC=C(c4cnn(-c5ccc(C)c(C)c5)c4)CC3)CC2)cc1 ZINC000035403573 569691315 /nfs/dbraw/zinc/69/13/15/569691315.db2.gz ZPMYSMVEBOISON-UHFFFAOYSA-N 0 0 485.632 3.936 50 10 JHCARN 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3.829 50 10 JHCARN COc1ccc(N2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4ccc(NC(=O)C(C)C)cc43)CC2)cc1 ZINC000036357050 569771860 /nfs/dbraw/zinc/77/18/60/569771860.db2.gz ZQVQFTMZWCGXCG-HSZRJFAPSA-N 0 0 450.539 3.719 50 10 JHCARN Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)C(F)(F)F)=C(O)C(C)C)c2)cc1[N+](=O)[O-] ZINC000100955623 569777882 /nfs/dbraw/zinc/77/78/82/569777882.db2.gz FOJBGKINANTYFV-KRWDZBQOSA-N 0 0 488.440 3.850 50 10 JHCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)N2CCc3ccccc3C2)cc1 ZINC000036683795 569779932 /nfs/dbraw/zinc/77/99/32/569779932.db2.gz NZCYJODWFCTWHC-VWLOTQADSA-N 0 0 460.553 3.746 50 10 JHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Br)cc1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@@H]12 ZINC000101073513 569781423 /nfs/dbraw/zinc/78/14/23/569781423.db2.gz XIBYKSHWZINEJT-ZCNNSNEGSA-N 0 0 494.341 3.882 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c(C)c1 ZINC000102673477 569815511 /nfs/dbraw/zinc/81/55/11/569815511.db2.gz QIYAGGMHLSUSOD-YTFSRNRJSA-N 0 0 451.478 3.999 50 10 JHCARN O=C1c2ccccc2C(=O)C12O[C@@H](C=Cc1ccccc1)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 ZINC000169680780 569870581 /nfs/dbraw/zinc/87/05/81/569870581.db2.gz YRZXQCGDZQBCQW-ZNCKRENSSA-N 0 0 467.452 3.862 50 10 JHCARN COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253415188 570098819 /nfs/dbraw/zinc/09/88/19/570098819.db2.gz ZXZHLNBWYAMYOD-HXUWFJFHSA-N 0 0 474.513 3.759 50 10 biogenic JHCARN CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000001117963 194031236 /nfs/dbraw/zinc/03/12/36/194031236.db2.gz RLTVWIUZNYQOCN-NVMNQCDNSA-N 0 0 480.571 3.565 50 10 JHCARN CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccc(OC)cc2)C1=O ZINC000001130644 194038830 /nfs/dbraw/zinc/03/88/30/194038830.db2.gz NFOAUEPKTNSGHK-RGEXLXHISA-N 0 0 480.615 3.887 50 10 JHCARN Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(=O)n2c1 ZINC000001258789 194080585 /nfs/dbraw/zinc/08/05/85/194080585.db2.gz OUMQFDZHKRFVJP-LCJWNIEWSA-N 0 0 492.626 3.802 50 10 JHCARN CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(c3ccccc3)CC2)SC1=S ZINC000001450269 194123432 /nfs/dbraw/zinc/12/34/32/194123432.db2.gz JZFSIWNKXMEHDR-HKWRFOASSA-N 0 0 491.642 3.551 50 10 JHCARN COCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3cccc(Cl)c3)C2=O)SC1=S ZINC000001757720 194134724 /nfs/dbraw/zinc/13/47/24/194134724.db2.gz PROOFPFMESXYBP-HNENSFHCSA-N 0 0 487.990 3.543 50 10 JHCARN CC(C)Cc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)s1 ZINC000001767899 194135391 /nfs/dbraw/zinc/13/53/91/194135391.db2.gz XVELPYBBFZLXPE-DHDCSXOGSA-N 0 0 476.605 3.695 50 10 JHCARN CCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(F)cc3)C2=O)SC1=S ZINC000001809546 194144453 /nfs/dbraw/zinc/14/44/53/194144453.db2.gz BYAIEYUVGMTCJC-HNENSFHCSA-N 0 0 455.536 3.792 50 10 JHCARN Cc1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)C2=O)cc1 ZINC000001895372 194153640 /nfs/dbraw/zinc/15/36/40/194153640.db2.gz XBFKHMPDTPFDHK-NFFVOIMASA-N 0 0 493.610 3.731 50 10 JHCARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@H](Cc4c[nH]c5ccccc45)C3=O)c2C)cc1 ZINC000003445509 194327032 /nfs/dbraw/zinc/32/70/32/194327032.db2.gz SPLDCPHBPAUSPN-XMMPIXPASA-N 0 0 470.529 3.930 50 10 JHCARN O=C(CN1C(=O)c2ccccc2S1(=O)=O)N(Cc1ccccc1O)c1cccc2ccccc21 ZINC000003620214 194341691 /nfs/dbraw/zinc/34/16/91/194341691.db2.gz GSGNBSLPBVSXQS-UHFFFAOYSA-N 0 0 472.522 3.923 50 10 JHCARN CN(C)c1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1 ZINC000008593283 194461795 /nfs/dbraw/zinc/46/17/95/194461795.db2.gz OVSPJLFXFWHQFE-UHFFFAOYSA-N 0 0 468.623 3.588 50 10 JHCARN O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)cc2)C1=O)N1CCN(c2ccccc2)CC1 ZINC000009233936 194619942 /nfs/dbraw/zinc/61/99/42/194619942.db2.gz AVLYZHRXEMCGMH-PTGBLXJZSA-N 0 0 476.602 3.672 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1-c1cccc(F)c1 ZINC000009835790 194987161 /nfs/dbraw/zinc/98/71/61/194987161.db2.gz CKOITWYHHPTHCR-SANMLTNESA-N 0 0 477.492 3.654 50 10 JHCARN O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc2c(c1)CCC2 ZINC000009882103 195010058 /nfs/dbraw/zinc/01/00/58/195010058.db2.gz DWJSKISJXLRUST-UHFFFAOYSA-N 0 0 486.571 3.548 50 10 JHCARN Cc1cccc(C)c1-n1nnnc1SCC(=O)N(Cc1ccc(N(C)C)cc1)C[C@H]1CCCO1 ZINC000012633291 195065411 /nfs/dbraw/zinc/06/54/11/195065411.db2.gz NWNFSFBCFNVMKX-JOCHJYFZSA-N 0 0 480.638 3.645 50 10 JHCARN CCn1c(-c2ccc(-c3ccccc3)cc2)cnc1SCC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000012694890 195089881 /nfs/dbraw/zinc/08/98/81/195089881.db2.gz JBOMGXFIXDYMRM-HXUWFJFHSA-N 0 0 455.605 3.632 50 10 JHCARN COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C/C(=O)N1C[C@H](C(N)=O)Oc2ccccc21 ZINC000012846409 195152793 /nfs/dbraw/zinc/15/27/93/195152793.db2.gz LEOQSOIJJGOCKK-KVACCUTFSA-N 0 0 480.524 3.841 50 10 JHCARN CN1CC[NH+](Cc2c([O-])ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)CC1 ZINC000020605027 195180740 /nfs/dbraw/zinc/18/07/40/195180740.db2.gz HEYHDAJBTOISDS-UHFFFAOYSA-N 0 0 452.894 3.673 50 10 JHCARN CCOC(=O)C1=C(C)SC(c2c(-c3ccc(Cl)cc3)[nH]c3c2c(=O)n(C)c(=O)n3C)C1=O ZINC000020897036 195240011 /nfs/dbraw/zinc/24/00/11/195240011.db2.gz JBERAPPKDYGYNS-UHFFFAOYSA-N 0 0 473.938 3.805 50 10 JHCARN COc1cccc([C@@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1O ZINC000020898524 195240401 /nfs/dbraw/zinc/24/04/01/195240401.db2.gz AVIXYXXUPANJAW-QFIPXVFZSA-N 0 0 480.524 3.924 50 10 JHCARN CCCN1c2ccc(Br)cc2/C(=C2/SC(=S)N(CCCOC)C2=O)C1=O ZINC000016730172 519865054 /nfs/dbraw/zinc/86/50/54/519865054.db2.gz RGEUYIDDMXQIEI-PFONDFGASA-N 0 0 455.399 3.814 50 10 JHCARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)C2=N)S1 ZINC000033422891 519894339 /nfs/dbraw/zinc/89/43/39/519894339.db2.gz VVOUXAPGVGQFQL-PSZZWWBBSA-N 0 0 484.559 3.882 50 10 JHCARN CCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CCc2ccc(OC)cc2)C1=O ZINC000016265817 520359377 /nfs/dbraw/zinc/35/93/77/520359377.db2.gz NFOAUEPKTNSGHK-XMHGGMMESA-N 0 0 480.615 3.887 50 10 JHCARN CCN(CC)c1ccc(CN(C(=O)COC)C(C)C)c(OS(=O)(=O)c2ccc(OC)cc2)c1 ZINC000037422467 520890221 /nfs/dbraw/zinc/89/02/21/520890221.db2.gz UTCXMGPQMWMNKX-UHFFFAOYSA-N 0 0 478.611 3.693 50 10 JHCARN COc1cc(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)cc(OC)c1OC ZINC000013751119 521974086 /nfs/dbraw/zinc/97/40/86/521974086.db2.gz OHUXFKMNJQVBTK-SXGWCWSVSA-N 0 0 464.952 3.912 50 10 JHCARN CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3cccc(Cl)c3)CC2)SC1=S ZINC000001147379 523670897 /nfs/dbraw/zinc/67/08/97/523670897.db2.gz DNDZVBLASZGHOG-JXAWBTAJSA-N 0 0 498.033 3.506 50 10 JHCARN CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@@H](C)C2)SC1=S ZINC000033634670 523946467 /nfs/dbraw/zinc/94/64/67/523946467.db2.gz JTSOONOKRIUKBG-XQKJTVIGSA-N 0 0 472.636 3.616 50 10 JHCARN CN1C[C@H](c2ccco2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12c1ccccc1N(C)C2=O ZINC000012416710 524026670 /nfs/dbraw/zinc/02/66/70/524026670.db2.gz XGWDKKQRZROUIT-CQLNOVPUSA-N 0 0 479.583 3.573 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3cc4c(ccn(Cc5ccccc5)c4=O)nc3C)CC2)cc1 ZINC000008605782 524419280 /nfs/dbraw/zinc/41/92/80/524419280.db2.gz XXJULXGLCZZDHN-UHFFFAOYSA-N 0 0 468.557 3.724 50 10 JHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)on4)s3)CC2)cc1 ZINC000008602681 524428671 /nfs/dbraw/zinc/42/86/71/524428671.db2.gz DJLLGEMQEHJPTC-UHFFFAOYSA-N 0 0 473.498 3.941 50 10 JHCARN COc1ccc(N2CCN(c3cc(SCC(=O)Nc4ccccc4F)ncn3)CC2)cc1 ZINC000049006822 524435798 /nfs/dbraw/zinc/43/57/98/524435798.db2.gz TXWUNRYYXPEYBW-UHFFFAOYSA-N 0 0 453.543 3.682 50 10 JHCARN Cc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(C)n1-c1ccc(I)cc1 ZINC000002217210 524607026 /nfs/dbraw/zinc/60/70/26/524607026.db2.gz OILKKICPYGKTPM-UHFFFAOYSA-N 0 0 451.260 3.918 50 10 JHCARN Cc1ccc(CNc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000016182814 524622503 /nfs/dbraw/zinc/62/25/03/524622503.db2.gz UKPDDICJMNGXBH-YNGKYYQNSA-N 0 0 492.626 3.995 50 10 JHCARN COc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]12 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CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCC(=O)N1CCCc2ccccc21 ZINC000096191240 569737165 /nfs/dbraw/zinc/73/71/65/569737165.db2.gz LPFGYKQAISKTTN-DEDYPNTBSA-N 0 0 454.573 3.932 50 10 JHCARN COCCN1C(=O)/C(=C\c2cn(CCCOc3ccc(C)cc3)c3ccccc23)C(=O)NC1=S ZINC000098086708 569750507 /nfs/dbraw/zinc/75/05/07/569750507.db2.gz JZCHEQMTPZIBOC-JWGURIENSA-N 0 0 477.586 3.692 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2C)OC32C(=O)c3ccccc3C2=O)cc1OC ZINC000100415186 569759649 /nfs/dbraw/zinc/75/96/49/569759649.db2.gz JIWMDXCGEGFEFD-HJOGWXRNSA-N 0 0 497.503 3.707 50 10 JHCARN Cc1ccc(CN2C(=O)[C@H]3[C@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 ZINC000100670088 569766412 /nfs/dbraw/zinc/76/64/12/569766412.db2.gz MEHQTIIZWCGPQP-SGNDLWITSA-N 0 0 465.505 3.994 50 10 JHCARN COc1ccc(N2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4cc(NC(=O)C(C)C)ccc43)CC2)cc1 ZINC000036358678 569772227 /nfs/dbraw/zinc/77/22/27/569772227.db2.gz PLDNVJKUWIIVKQ-HSZRJFAPSA-N 0 0 450.539 3.719 50 10 JHCARN COC(=O)COc1ccc(/C=C2/C(=O)N(c3cc(Cl)ccc3[N+](=O)[O-])N=C2C)cc1OC ZINC000100960393 569777887 /nfs/dbraw/zinc/77/78/87/569777887.db2.gz FZDYMVOUBFXHGW-OVCLIPMQSA-N 0 0 459.842 3.615 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]23)cc1 ZINC000101076172 569781524 /nfs/dbraw/zinc/78/15/24/569781524.db2.gz YOZRGPRGGUCZAB-BDTNDASRSA-N 0 0 482.448 3.598 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)cc1 ZINC000101130348 569783962 /nfs/dbraw/zinc/78/39/62/569783962.db2.gz FOSKOAPDTTZQEB-BDTNDASRSA-N 0 0 455.441 3.829 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]23)cc1 ZINC000101233339 569787765 /nfs/dbraw/zinc/78/77/65/569787765.db2.gz NXQMARQXTKBYIX-FSSWDIPSSA-N 0 0 473.431 3.968 50 10 JHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000038487582 569802124 /nfs/dbraw/zinc/80/21/24/569802124.db2.gz WDFUDVOLGQBURH-UHFFFAOYSA-N 0 0 475.567 3.659 50 10 JHCARN COc1ccc(N2CCN3c4ccccc4C[C@@H](C(=O)NCCc4ccccc4OC)[C@@H]3C2)cc1 ZINC000104915585 569846790 /nfs/dbraw/zinc/84/67/90/569846790.db2.gz NZBGJEUKRSYGNW-VPUSJEBWSA-N 0 0 471.601 3.930 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]23)cc1 ZINC000169618119 569868344 /nfs/dbraw/zinc/86/83/44/569868344.db2.gz NXQMARQXTKBYIX-VSKRKVRLSA-N 0 0 473.431 3.968 50 10 JHCARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C(=O)OC)c1C ZINC000001053706 194010933 /nfs/dbraw/zinc/01/09/33/194010933.db2.gz LAKUDNKBKFWZTQ-ALFKQNEGSA-N 0 0 478.545 3.732 50 10 JHCARN CN(c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O)C1CCCCC1 ZINC000001084323 194020854 /nfs/dbraw/zinc/02/08/54/194020854.db2.gz ZVGISRMYTDEXOF-SQFNAUOLSA-N 0 0 484.647 3.844 50 10 JHCARN O=C1/C(=C\c2c(=O)n3ccccc3nc2NCCc2ccccc2)SC(=S)N1C[C@H]1CCCO1 ZINC000001146556 194048009 /nfs/dbraw/zinc/04/80/09/194048009.db2.gz YANGOEUBGSIDGO-KETZHDHUSA-N 0 0 492.626 3.729 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3ccc(N(Cc4ccccc4C)S(C)(=O)=O)cc3)CC2)cc1 ZINC000001131381 194039289 /nfs/dbraw/zinc/03/92/89/194039289.db2.gz NJBUABWKKXUHTC-UHFFFAOYSA-N 0 0 493.629 3.932 50 10 JHCARN COc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)cc1 ZINC000001176669 194061934 /nfs/dbraw/zinc/06/19/34/194061934.db2.gz PVWTZUKASUUXAS-UYRXBGFRSA-N 0 0 458.561 3.942 50 10 JHCARN COCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(C)cc3)C2=O)SC1=S ZINC000001777790 194138408 /nfs/dbraw/zinc/13/84/08/194138408.db2.gz LRZNOWSXKWFHCN-MRCUWXFGSA-N 0 0 481.599 3.588 50 10 JHCARN COCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N(C)Cc2ccccc2)SC1=S ZINC000001745668 194133346 /nfs/dbraw/zinc/13/33/46/194133346.db2.gz GFDIFZZKEXBTOG-HKWRFOASSA-N 0 0 494.642 3.877 50 10 JHCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(C(=O)Nc4cccc(C)c4)ccc3F)CC2)cc1 ZINC000003022337 194209210 /nfs/dbraw/zinc/20/92/10/194209210.db2.gz QUNWAUAMDMUZRY-UHFFFAOYSA-N 0 0 483.565 3.906 50 10 JHCARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)C1=O ZINC000003457708 194330325 /nfs/dbraw/zinc/33/03/25/194330325.db2.gz AKBUTGKLRCLSKS-HHHXNRCGSA-N 0 0 473.529 3.905 50 10 JHCARN COc1ccc([C@@H]2[C@@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc3C(=O)N2C)cc1 ZINC000003657914 194354223 /nfs/dbraw/zinc/35/42/23/194354223.db2.gz LYSLVRLJGHASTR-RRPNLBNLSA-N 0 0 485.584 3.963 50 10 JHCARN COCCNC(=O)Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2cc(Br)ccc21 ZINC000003648177 194348788 /nfs/dbraw/zinc/34/87/88/194348788.db2.gz DAZZILUPDOLEGE-VCHYOVAHSA-N 0 0 454.324 3.659 50 10 JHCARN O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CCSCC2)SC(=S)N1CCc1ccccc1 ZINC000012759407 195109857 /nfs/dbraw/zinc/10/98/57/195109857.db2.gz MEIAFJROIQDTIS-KNTRCKAVSA-N 0 0 494.667 3.692 50 10 JHCARN COc1ccc(N2CCN(C(=O)CC3(CC4=NS(=O)(=O)c5ccccc5N4)CCCC3)CC2)cc1 ZINC000020618415 195189939 /nfs/dbraw/zinc/18/99/39/195189939.db2.gz KHMIBWFFNMIVRA-UHFFFAOYSA-N 0 0 496.633 3.897 50 10 JHCARN CN(C)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc3cccnc32)cc1 ZINC000020995187 195264005 /nfs/dbraw/zinc/26/40/05/195264005.db2.gz ALGVOBGYHVLWNR-XMMPIXPASA-N 0 0 488.613 3.507 50 10 JHCARN Cc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000021463388 195301972 /nfs/dbraw/zinc/30/19/72/195301972.db2.gz MNPJPXPWBNHIOM-UHFFFAOYSA-N 0 0 497.627 3.974 50 10 JHCARN COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(c4ccc(OC)cc4)CC3)cc2)cc1 ZINC000057548576 195350704 /nfs/dbraw/zinc/35/07/04/195350704.db2.gz HWARVWQKNLSGOI-UHFFFAOYSA-N 0 0 474.561 3.717 50 10 JHCARN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102843862 130321195 /nfs/dbraw/zinc/32/11/95/130321195.db2.gz BJJVWVVNARMKBX-YTFSRNRJSA-N 0 0 458.474 3.712 50 10 JHCARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccccc3)C2=N)S1 ZINC000033417399 519894508 /nfs/dbraw/zinc/89/45/08/519894508.db2.gz HTKILKGCBWBRLI-FBWOYIDMSA-N 0 0 454.533 3.874 50 10 JHCARN CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000002289685 520360074 /nfs/dbraw/zinc/36/00/74/520360074.db2.gz LYJXUDODQQQSMN-ZDLGFXPLSA-N 0 0 480.571 3.565 50 10 JHCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000002075563 520490008 /nfs/dbraw/zinc/49/00/08/520490008.db2.gz UNEUHONDHJCLEF-IAAPFODBSA-N 0 0 475.614 3.645 50 10 JHCARN CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 ZINC000012447373 520894622 /nfs/dbraw/zinc/89/46/22/520894622.db2.gz AUUKDUDJTFXMKU-XDHOZWIPSA-N 0 0 466.475 3.617 50 10 JHCARN CCOc1ccc(CCNC(=O)COC(=O)c2sc3nc(C)cc(C)c3c2N)cc1OCC ZINC000010645029 520951154 /nfs/dbraw/zinc/95/11/54/520951154.db2.gz ZRHIURTYMWKCDK-UHFFFAOYSA-N 0 0 471.579 3.808 50 10 JHCARN CCOc1ccc(NC(=O)CSc2nccc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000033309923 521068102 /nfs/dbraw/zinc/06/81/02/521068102.db2.gz FVWAAXOHTGZFFT-UHFFFAOYSA-N 0 0 479.606 3.941 50 10 JHCARN CCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3cc(C)ccc3C)C2=O)SC1=S ZINC000016805251 521515584 /nfs/dbraw/zinc/51/55/84/521515584.db2.gz BXSXNURQYNLSER-VXPUYCOJSA-N 0 0 451.573 3.880 50 10 JHCARN CN(C)c1ccc(CN2C(=O)c3nc4ccccc4n3C[C@@]2(C)C(=O)NCc2ccccc2)cc1 ZINC000021862471 522177992 /nfs/dbraw/zinc/17/79/92/522177992.db2.gz MCJLYCZHNLNNAJ-NDEPHWFRSA-N 0 0 467.573 3.833 50 10 JHCARN CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)O[C@@H](C)C2)SC1=S ZINC000016700520 523945127 /nfs/dbraw/zinc/94/51/27/523945127.db2.gz JTSOONOKRIUKBG-KZJRPFBVSA-N 0 0 472.636 3.616 50 10 JHCARN Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2ccc(N(C)C)cc2)c1 ZINC000064972509 524190855 /nfs/dbraw/zinc/19/08/55/524190855.db2.gz ABIGWGOFFJXELC-VWLOTQADSA-N 0 0 477.630 3.801 50 10 JHCARN COc1ccc(N2CCN(C(=O)C3=NO[C@@H](CNc4ncc(C(F)(F)F)cc4Cl)C3)CC2)cc1 ZINC000020365891 524405481 /nfs/dbraw/zinc/40/54/81/524405481.db2.gz BFTXQPDALYSEQY-QGZVFWFLSA-N 0 0 497.905 3.668 50 10 JHCARN COc1ccc(N2CCN(C(=O)CSCc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 ZINC000033250399 524412187 /nfs/dbraw/zinc/41/21/87/524412187.db2.gz PTMCFGCQKHHCSN-UHFFFAOYSA-N 0 0 458.971 3.981 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3nn(C45CC6CC(CC(C6)C4)C5)cc3[N+](=O)[O-])CC2)cc1 ZINC000020516238 524421655 /nfs/dbraw/zinc/42/16/55/524421655.db2.gz SKXRVWWAULISHH-UHFFFAOYSA-N 0 0 465.554 3.688 50 10 JHCARN COc1ccc(N2CCN(c3ccnc(SCC(=O)Nc4ccc(OC)c(OC)c4)n3)CC2)cc1 ZINC000033309920 524436103 /nfs/dbraw/zinc/43/61/03/524436103.db2.gz WXRJFHXNGQZXRZ-UHFFFAOYSA-N 0 0 495.605 3.560 50 10 JHCARN Cc1ccc(CN2c3ccc(Br)cc3/C(=C3\SC(N4CCOCC4)=NC3=O)C2=O)cc1 ZINC000033314230 524484848 /nfs/dbraw/zinc/48/48/48/524484848.db2.gz JDBAVPCFBKIAKB-FMQUCBEESA-N 0 0 498.402 3.977 50 10 JHCARN Cc1ccc(CNc2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000033441497 524622382 /nfs/dbraw/zinc/62/23/82/524622382.db2.gz UKPDDICJMNGXBH-JZQBQCRLSA-N 0 0 492.626 3.995 50 10 JHCARN CS(=O)(=O)Oc1ccc(/C=C2/C(=N)N3N=C(C45CC6CC(CC(C6)C4)C5)SC3=NC2=O)cc1 ZINC000033458317 525230326 /nfs/dbraw/zinc/23/03/26/525230326.db2.gz IDCPLPMUSMFTIA-VVWLUFOWSA-N 0 0 484.603 3.861 50 10 JHCARN COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]23)cc1 ZINC000013614766 525268742 /nfs/dbraw/zinc/26/87/42/525268742.db2.gz WFLWOVGGJGLYIB-FSSWDIPSSA-N 0 0 471.440 3.529 50 10 JHCARN C[C@@H](O)CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2Cl)C1=O ZINC000016805870 525806562 /nfs/dbraw/zinc/80/65/62/525806562.db2.gz RPWGAUKTVTUSFG-OMJMQIJPSA-N 0 0 487.006 3.542 50 10 JHCARN C[C@@H](OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)N1c2ccccc2C[C@H]1C ZINC000014017207 525894789 /nfs/dbraw/zinc/89/47/89/525894789.db2.gz QLRIXTNVIRTBRM-HUUCEWRRSA-N 0 0 484.464 3.893 50 10 JHCARN Cc1ccc(-n2nc(N3CCC[C@@H](C(=O)NCc4ccc(N(C)C)cc4)C3)ccc2=O)cc1Cl ZINC000064928754 525928420 /nfs/dbraw/zinc/92/84/20/525928420.db2.gz VSIOGCYXXFZXMM-HXUWFJFHSA-N 0 0 480.012 3.793 50 10 JHCARN Cc1cc(C(=O)COC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000008706879 526210151 /nfs/dbraw/zinc/21/01/51/526210151.db2.gz VTKMMBHVRVAFQV-UHFFFAOYSA-N 0 0 486.512 3.510 50 10 JHCARN O=C1N=C(N2CCOCC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000016791042 527045059 /nfs/dbraw/zinc/04/50/59/527045059.db2.gz YFJHUTKFQWCPGO-ZHZULCJRSA-N 0 0 461.503 3.750 50 10 JHCARN CCOc1ccc(N2C(=O)/C(=C\c3ccc(OCC(=O)NC(C)C)cc3)C(C(=O)OC)=C2C)cc1 ZINC000000654609 553735340 /nfs/dbraw/zinc/73/53/40/553735340.db2.gz SIEDJIAESRCITI-HAHDFKILSA-N 0 0 478.545 3.866 50 10 JHCARN O=C1[N-]C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000002304052 554140687 /nfs/dbraw/zinc/14/06/87/554140687.db2.gz UDLMGRZQRPQGEG-XSFVSMFZSA-N 0 0 488.535 3.591 50 10 JHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCSCC2)SC(=S)N1Cc1ccccc1 ZINC000002356677 554164264 /nfs/dbraw/zinc/16/42/64/554164264.db2.gz XOAWWCGRIHJJIG-JXAWBTAJSA-N 0 0 480.640 3.649 50 10 JHCARN CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000002377945 554174477 /nfs/dbraw/zinc/17/44/77/554174477.db2.gz CQBNDRLFPWNOQE-ATVHPVEESA-N 0 0 460.625 3.699 50 10 JHCARN COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Oc2ccccc2F)SC1=S ZINC000002377893 554174512 /nfs/dbraw/zinc/17/45/12/554174512.db2.gz HVPAOYDXUFMMJS-LGMDPLHJSA-N 0 0 471.535 3.864 50 10 JHCARN COc1ccccc1NC(=O)CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000008871598 554767388 /nfs/dbraw/zinc/76/73/88/554767388.db2.gz UTFFNPRAWIPHBA-CPNJWEJPSA-N 0 0 488.587 3.951 50 10 JHCARN COc1ccc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC ZINC000008951191 554833743 /nfs/dbraw/zinc/83/37/43/554833743.db2.gz WRPRSCOKEICXFY-CPNJWEJPSA-N 0 0 467.572 3.907 50 10 JHCARN Cc1cc(C(=O)[C@@H](C)OC(=O)CSc2nnnn2C2CC2)c(C)n1-c1ccc(Cl)cc1 ZINC000009118436 554908146 /nfs/dbraw/zinc/90/81/46/554908146.db2.gz CDZVKDSSVZDQEG-CQSZACIVSA-N 0 0 459.959 3.976 50 10 JHCARN Nc1c(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)ccc2c1C(=O)c1ccccc1C2=O 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ZINC000065133725 569667981 /nfs/dbraw/zinc/66/79/81/569667981.db2.gz XMJXRSMPTIZNAS-UHFFFAOYSA-N 0 0 467.570 3.990 50 10 JHCARN O=C1N=C(N2CCOCC2)S/C1=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000035225998 569678476 /nfs/dbraw/zinc/67/84/76/569678476.db2.gz FLKNYPSKUGDJDZ-XSFVSMFZSA-N 0 0 461.503 3.750 50 10 JHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc(C)cc3)CC2)cc1 ZINC000067245967 569682102 /nfs/dbraw/zinc/68/21/02/569682102.db2.gz IRKPMOVZXGAYJL-UHFFFAOYSA-N 0 0 471.604 3.828 50 10 JHCARN CN(C)c1ccc(CN(C)c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc32)cc1 ZINC000085393535 569710137 /nfs/dbraw/zinc/71/01/37/569710137.db2.gz SREYOKUEKNYYOK-UHFFFAOYSA-N 0 0 478.603 3.874 50 10 JHCARN CCOC(=O)C1=C(C)SC(c2c(-c3cc4ccccc4o3)[nH]c3c2c(=O)[nH]c(=O)n3C)C1=O ZINC000086076804 569717788 /nfs/dbraw/zinc/71/77/88/569717788.db2.gz SGAGZZFBJWBNMG-UHFFFAOYSA-N 0 0 465.487 3.887 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)CC2)cc1 ZINC000089635144 569719244 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CCCCC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c(OS(C)(=O)=O)c(OCC)c3)C2=N)S1 ZINC000015855846 556023993 /nfs/dbraw/zinc/02/39/93/556023993.db2.gz DIKMZROROZIZBB-GYJAIJNQSA-N 0 0 484.987 3.886 50 10 JHCARN COC(=O)Cc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)n1 ZINC000012550525 556031652 /nfs/dbraw/zinc/03/16/52/556031652.db2.gz NIULFJGBXMKIJS-UHFFFAOYSA-N 0 0 453.564 3.991 50 10 JHCARN CCOc1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc(Br)c1OC ZINC000012564670 556060979 /nfs/dbraw/zinc/06/09/79/556060979.db2.gz WKNLOBNJNHZXGL-UHFFFAOYSA-N 0 0 463.372 3.965 50 10 JHCARN COc1ccc(N2CCN(c3cc(C(=O)NCc4ccncc4)c4ccccc4n3)CC2)cc1 ZINC000023459593 556071445 /nfs/dbraw/zinc/07/14/45/556071445.db2.gz WYCZRMQBXGJRHZ-UHFFFAOYSA-N 0 0 453.546 3.895 50 10 JHCARN CC(=O)Nc1ccc(OCCOc2ccc(/C=C3/C(=O)N=C4SC(C)=NN4C3=N)cc2)cc1 ZINC000015936103 556073950 /nfs/dbraw/zinc/07/39/50/556073950.db2.gz YYVHZZVNUYVPDQ-UYEFZWAPSA-N 0 0 463.519 3.742 50 10 JHCARN N=C1/C(=C\c2ccc(OC(=O)c3ccc(F)cc3)cc2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000015937004 556074846 /nfs/dbraw/zinc/07/48/46/556074846.db2.gz MGYNYGOQSKCFNJ-RKTZKFLQSA-N 0 0 463.494 3.717 50 10 JHCARN CN(C)c1ccc([C@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914456 556178674 /nfs/dbraw/zinc/17/86/74/556178674.db2.gz BJZKDNHTHKWDLK-VWLOTQADSA-N 0 0 472.589 3.775 50 10 JHCARN CCN(CC)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)cc1 ZINC000017265056 556248490 /nfs/dbraw/zinc/24/84/90/556248490.db2.gz OCHNZTKAZKJPKH-RNHBDSLOSA-N 0 0 496.032 3.908 50 10 JHCARN CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1 ZINC000028824607 556341920 /nfs/dbraw/zinc/34/19/20/556341920.db2.gz QYKHWEFPFAGNEV-UHFFFAOYSA-N 0 0 497.028 3.562 50 10 in-vitro JHCARN COc1ccc(N2CCN(C(=O)[C@@H](C)n3nc(C)c4sc5ccccc5c4c3=O)CC2)cc1 ZINC000008587719 562941338 /nfs/dbraw/zinc/94/13/38/562941338.db2.gz ULJTYBXXFKJRIK-QGZVFWFLSA-N 0 0 462.575 3.838 50 10 JHCARN COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(Cl)c(Cl)c4)n3)CC2)cc1 ZINC000054253532 569589512 /nfs/dbraw/zinc/58/95/12/569589512.db2.gz DDXNFKYLOKYKCV-UHFFFAOYSA-N 0 0 460.369 3.835 50 10 JHCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000059485111 569605240 /nfs/dbraw/zinc/60/52/40/569605240.db2.gz ADKALWBHUOQZNL-UHFFFAOYSA-N 0 0 481.755 3.604 50 10 JHCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCc1ccccc1Cl ZINC000059485157 569605342 /nfs/dbraw/zinc/60/53/42/569605342.db2.gz HYAOONZKBKYRFX-UHFFFAOYSA-N 0 0 481.755 3.604 50 10 JHCARN CC1CCN(C(=O)C2=CN(c3ccc(S(C)(=O)=O)cc3)c3cc(Cl)ccc3S2(=O)=O)CC1 ZINC000065096323 569660901 /nfs/dbraw/zinc/66/09/01/569660901.db2.gz TZQSPMVCVMWUHY-UHFFFAOYSA-N 0 0 495.022 3.769 50 10 JHCARN COc1ccc(N2CCN(c3cc(SCC(=O)Nc4cccc(OC)c4)ncn3)CC2)cc1 ZINC000065133702 569667994 /nfs/dbraw/zinc/66/79/94/569667994.db2.gz TZDLOFPOOGMQSX-UHFFFAOYSA-N 0 0 465.579 3.551 50 10 JHCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1cccc(OC)c1O)N2 ZINC000065298287 569670644 /nfs/dbraw/zinc/67/06/44/569670644.db2.gz PXTYXZIFDBSSPD-IBGZPJMESA-N 0 0 467.522 3.602 50 10 biogenic JHCARN CCOC(=O)N1CCN(C(=O)CCCN2C(=O)/C(=C\c3ccc(CC)cc3)SC2=S)CC1 ZINC000035393725 569687238 /nfs/dbraw/zinc/68/72/38/569687238.db2.gz FRPGSJNEPHVJDG-KNTRCKAVSA-N 0 0 475.636 3.531 50 10 JHCARN COc1ccc(N2CCN(C(=O)COc3cc(C)nc(-c4ccc(Cl)cc4)n3)CC2)cc1 ZINC000035537611 569702288 /nfs/dbraw/zinc/70/22/88/569702288.db2.gz LCJNHYUEHOLHEO-UHFFFAOYSA-N 0 0 452.942 3.842 50 10 JHCARN COC(=O)C1=C(C)SC(c2c(-c3ccc4cc(OC)ccc4c3)[nH]c3c2c(=O)[nH]c(=O)n3C)C1=O ZINC000086076771 569717759 /nfs/dbraw/zinc/71/77/59/569717759.db2.gz GVWMOLPQPJRPSO-UHFFFAOYSA-N 0 0 491.525 3.913 50 10 JHCARN CCOC(=O)C1=C(C)SC(c2c(-c3ccc(OCC)cc3)[nH]c3c2c(=O)n(C)c(=O)n3C)C1=O ZINC000086076783 569717780 /nfs/dbraw/zinc/71/77/80/569717780.db2.gz FGYMOXUXBBXOFP-UHFFFAOYSA-N 0 0 483.546 3.550 50 10 JHCARN CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CCCN(c2ccc(OC)cc2)CC1 ZINC000095356845 569722719 /nfs/dbraw/zinc/72/27/19/569722719.db2.gz QEDLLLRDGGKGSL-UHFFFAOYSA-N 0 0 469.611 3.758 50 10 JHCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCC(=O)N1CCCc2ccccc21 ZINC000096191217 569737183 /nfs/dbraw/zinc/73/71/83/569737183.db2.gz LECPZFHCGIJCTP-DEDYPNTBSA-N 0 0 454.573 3.884 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccccc1OC)C(=O)c1cccs1 ZINC000035962397 569737624 /nfs/dbraw/zinc/73/76/24/569737624.db2.gz BNXCNUILWMLTSA-OAQYLSRUSA-N 0 0 480.590 3.562 50 10 JHCARN CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@H](C)C2)SC1=S ZINC000035973995 569740030 /nfs/dbraw/zinc/74/00/30/569740030.db2.gz JTSOONOKRIUKBG-QCECDVIYSA-N 0 0 472.636 3.616 50 10 JHCARN COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C)cc2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000100415107 569759669 /nfs/dbraw/zinc/75/96/69/569759669.db2.gz ZZTCOTPBMLVNSE-HJOGWXRNSA-N 0 0 481.504 3.694 50 10 JHCARN Cc1cccc(-c2c3c(c4n2-c2ccccc2N[C@H]4c2cccc(O)c2O)n(C)c(=O)n(C)c3=O)c1 ZINC000036365368 569772916 /nfs/dbraw/zinc/77/29/16/569772916.db2.gz PHSRKRUOWIGMGG-QFIPXVFZSA-N 0 0 480.524 3.929 50 10 JHCARN Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000101017303 569779596 /nfs/dbraw/zinc/77/95/96/569779596.db2.gz PZTNURQIDVAMBH-VSKRKVRLSA-N 0 0 482.448 3.598 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000101902662 569807673 /nfs/dbraw/zinc/80/76/73/569807673.db2.gz MSJQZPSUCIJXDT-BHDDXSALSA-N 0 0 471.440 3.529 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1 ZINC000169617448 569868295 /nfs/dbraw/zinc/86/82/95/569868295.db2.gz GRCNEYWMYYTEJQ-VSKRKVRLSA-N 0 0 482.448 3.598 50 10 JHCARN COc1ccc(N2CCN3c4ccccc4C[C@@H](C(=O)NCCc4ccccc4OC)[C@H]3C2)cc1 ZINC000245280357 570061820 /nfs/dbraw/zinc/06/18/20/570061820.db2.gz NZBGJEUKRSYGNW-XNMGPUDCSA-N 0 0 471.601 3.930 50 10 JHCARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@H](C(=O)NCCc4cccs4)[C@H]3C2)cc1 ZINC000248153535 570075696 /nfs/dbraw/zinc/07/56/96/570075696.db2.gz XVYKJFNRYFBWMX-UKILVPOCSA-N 0 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CC(=O)c1ccc(NC(=O)CCN2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S)cc1 ZINC000001176882 194061986 /nfs/dbraw/zinc/06/19/86/194061986.db2.gz LNKBSEOSLMYTQO-ODLFYWEKSA-N 0 0 454.529 3.848 50 10 JHCARN COc1ccccc1NC(=O)CN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000001218434 194073454 /nfs/dbraw/zinc/07/34/54/194073454.db2.gz UQQPIZPEYDDLFM-WQRHYEAKSA-N 0 0 474.560 3.561 50 10 JHCARN NS(=O)(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1 ZINC000001752153 194134436 /nfs/dbraw/zinc/13/44/36/194134436.db2.gz ORYMHSJUHOJTEU-ATVHPVEESA-N 0 0 496.035 3.608 50 10 JHCARN CC[C@@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2OC)cc1 ZINC000002948069 194176612 /nfs/dbraw/zinc/17/66/12/194176612.db2.gz VNCUKAFITBCFPM-OAHLLOKOSA-N 0 0 454.548 3.581 50 10 JHCARN Cc1cc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)n1-c1ccc(F)cc1 ZINC000003252232 194252182 /nfs/dbraw/zinc/25/21/82/194252182.db2.gz OFHDGHFNTKVFPI-UHFFFAOYSA-N 0 0 476.508 3.827 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000003340605 194290174 /nfs/dbraw/zinc/29/01/74/194290174.db2.gz VPGQCTZJUOGWNR-VWLOTQADSA-N 0 0 463.465 3.612 50 10 JHCARN Cc1ccc2sc(C=C3Sc4ccccc4N3CCO)[n+](CCCS(=O)(=O)[O-])c2c1 ZINC000003639874 194346980 /nfs/dbraw/zinc/34/69/80/194346980.db2.gz PMPSHAFDUIOHIO-UHFFFAOYSA-O 0 0 463.626 3.678 50 10 JHCARN COc1ccc(N2CCN(C(=O)C[C@@H](NC(N)=O)c3cccc(Oc4ccccc4)c3)CC2)cc1 ZINC000004057992 194373501 /nfs/dbraw/zinc/37/35/01/194373501.db2.gz GQVAZRPTIDECAW-RUZDIDTESA-N 0 0 474.561 3.936 50 10 JHCARN Cc1c(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000008397770 194441181 /nfs/dbraw/zinc/44/11/81/194441181.db2.gz VIFGGFYHMDSOOJ-WOJGMQOQSA-N 0 0 451.529 3.619 50 10 JHCARN Cc1cc(C(=O)CSc2nccn2Cc2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009245106 194630521 /nfs/dbraw/zinc/63/05/21/194630521.db2.gz XBRPWUWPFDXHHZ-UHFFFAOYSA-N 0 0 480.615 3.961 50 10 JHCARN O=C1/C(=C\c2c(=O)n3ccccc3nc2NC[C@@H]2CCCO2)SC(=S)N1C1CCCCC1 ZINC000012788658 195129989 /nfs/dbraw/zinc/12/99/89/195129989.db2.gz YSFTVTLHZHBFBM-HZGBGQKMSA-N 0 0 470.620 3.819 50 10 JHCARN Cc1nn(-c2ccc(Br)cc2)cc1-c1noc(C(=O)NCc2ccc(N(C)C)cc2)n1 ZINC000020946753 195257157 /nfs/dbraw/zinc/25/71/57/195257157.db2.gz KIJUEYIQSSSTNX-UHFFFAOYSA-N 0 0 481.354 3.989 50 10 JHCARN Cc1c(C)n(-c2ccc(Cl)cc2)c2ncn(CC(=O)NCc3ccc(N(C)C)cc3)c(=O)c12 ZINC000020976903 195258120 /nfs/dbraw/zinc/25/81/20/195258120.db2.gz OZKLUZUCCYLJEP-UHFFFAOYSA-N 0 0 463.969 3.840 50 10 JHCARN Cc1cc(C(=O)COC(=O)Cn2cnc3ccccc3c2=O)c(C)n1-c1cccc(Br)c1 ZINC000021284635 195293322 /nfs/dbraw/zinc/29/33/22/195293322.db2.gz VIMPUYQFEFBZCH-UHFFFAOYSA-N 0 0 494.345 3.993 50 10 JHCARN CC(C)Cn1cc(/C=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c2ccccc21 ZINC000008777583 519491010 /nfs/dbraw/zinc/49/10/10/519491010.db2.gz BSUDDZSIZRIFOD-UCQKPKSFSA-N 0 0 479.602 3.835 50 10 JHCARN CCN(CC)c1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1 ZINC000016731401 520884261 /nfs/dbraw/zinc/88/42/61/520884261.db2.gz KJEYNDKIWPBOPX-QGOAFFKASA-N 0 0 455.381 3.974 50 10 JHCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1cccc(OCC)c1O)N2 ZINC000065298435 520933390 /nfs/dbraw/zinc/93/33/90/520933390.db2.gz LDKCCGKCGHCEGH-HXUWFJFHSA-N 0 0 481.549 3.992 50 10 biogenic JHCARN CCN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2cc(Br)ccc21 ZINC000016730319 521514042 /nfs/dbraw/zinc/51/40/42/521514042.db2.gz AAPCTTHFXHZRDU-PHIZWAGYSA-N 0 0 453.383 3.566 50 10 JHCARN CCCN1C(=O)/C(=C/c2c(NC[C@@H](O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000008769513 521697682 /nfs/dbraw/zinc/69/76/82/521697682.db2.gz FUNNBOMMGLUSPM-ZJYZBMPFSA-N 0 0 480.615 3.760 50 10 JHCARN CCOCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000013645317 521705628 /nfs/dbraw/zinc/70/56/28/521705628.db2.gz FFOALXMQEAQQJL-XGSMPBFLSA-N 0 0 486.663 3.805 50 10 JHCARN COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc(OC)c1OC ZINC000013766090 521954711 /nfs/dbraw/zinc/95/47/11/521954711.db2.gz LAHFGVXTLPUMTL-QGOAFFKASA-N 0 0 458.561 3.942 50 10 JHCARN Cc1ccc(C)n1-c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1 ZINC000008618294 524217050 /nfs/dbraw/zinc/21/70/50/524217050.db2.gz QTUKLLDMPPIQNK-UHFFFAOYSA-N 0 0 464.570 3.996 50 10 JHCARN COc1ccc(N2CCN(C(=O)COc3cc(C)c4c(C)nn(-c5ccccc5)c4n3)CC2)cc1 ZINC000046016793 524413179 /nfs/dbraw/zinc/41/31/79/524413179.db2.gz NUGGHNSMHKWHMW-UHFFFAOYSA-N 0 0 471.561 3.774 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3cn4c5c(cc(Br)cc5c3=O)C[C@@H]4C)CC2)cc1 ZINC000033089234 524422149 /nfs/dbraw/zinc/42/21/49/524422149.db2.gz GQXIMDFTTNTLFC-HNNXBMFYSA-N 0 0 482.378 3.852 50 10 JHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccccc3)CC2)cc1 ZINC000038487576 524431146 /nfs/dbraw/zinc/43/11/46/524431146.db2.gz XLOROALXTVETJK-UHFFFAOYSA-N 0 0 457.577 3.520 50 10 JHCARN COc1ccc(N2CCN([C@H](CNC(=O)c3c(F)cccc3F)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000008601198 524435103 /nfs/dbraw/zinc/43/51/03/524435103.db2.gz 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JHCARN Cc1ccc(-c2cc(C(=O)N(Cc3ccc(N(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)no2)cc1C ZINC000021786410 525717135 /nfs/dbraw/zinc/71/71/35/525717135.db2.gz LNBSIFOYRQHNEV-JOCHJYFZSA-N 0 0 467.591 3.854 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]23)cc1 ZINC000018249735 525859900 /nfs/dbraw/zinc/85/99/00/525859900.db2.gz JLYNNJFGIDTPQX-FSSWDIPSSA-N 0 0 455.441 3.829 50 10 JHCARN O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(c2nccnc2Oc2ccccc2)CC1 ZINC000033142002 526683593 /nfs/dbraw/zinc/68/35/93/526683593.db2.gz AVZCTSMMWODPCX-UHFFFAOYSA-N 0 0 473.577 3.638 50 10 JHCARN CCN1C(=O)C(=Cc2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C(=O)N(CC)C1=S ZINC000000637621 553721726 /nfs/dbraw/zinc/72/17/26/553721726.db2.gz AEDRKCCZNKDBKY-UHFFFAOYSA-N 0 0 491.569 3.828 50 10 JHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCOCC2)SC(=S)N1Cc1ccccc1Cl ZINC000001120991 553911547 /nfs/dbraw/zinc/91/15/47/553911547.db2.gz KKHHXJCZMXDWPG-AQTBWJFISA-N 0 0 499.017 3.586 50 10 JHCARN CCOc1cc(/C=C2\C(=O)N(CCc3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)ccc1O ZINC000001178408 553927365 /nfs/dbraw/zinc/92/73/65/553927365.db2.gz CVTWAQIJVCIWJM-UYRXBGFRSA-N 0 0 467.518 3.723 50 10 JHCARN CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O ZINC000002195836 554089240 /nfs/dbraw/zinc/08/92/40/554089240.db2.gz NXMWDIAMHSUDBC-SUCHYCSPSA-N 0 0 460.625 3.841 50 10 JHCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCSCC2)SC1=S ZINC000002252493 554116050 /nfs/dbraw/zinc/11/60/50/554116050.db2.gz YJSDSYFAUUAGHT-IZCBMXNHSA-N 0 0 460.650 3.556 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(NC[C@@H](O)c3ccccc3)nc12 ZINC000002259776 554121256 /nfs/dbraw/zinc/12/12/56/554121256.db2.gz FGWIUVBCCCBLDW-LSCADSNKSA-N 0 0 480.615 3.758 50 10 JHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCSCC2)SC(=S)N1C1CCCCC1 ZINC000002332125 554152029 /nfs/dbraw/zinc/15/20/29/554152029.db2.gz PRMKPPASLZDVRX-VKAVYKQESA-N 0 0 472.661 3.782 50 10 JHCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000002495095 554228001 /nfs/dbraw/zinc/22/80/01/554228001.db2.gz WZABLPPRRJOFKW-FBHQFGEZSA-N 0 0 482.005 3.518 50 10 JHCARN CCOCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCC(C)CC2)SC1=S ZINC000002671998 554279637 /nfs/dbraw/zinc/27/96/37/554279637.db2.gz GIEIJYJPBNFDOE-RGEXLXHISA-N 0 0 486.663 3.867 50 10 JHCARN COCCN1C(=O)/C(=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)NC1=S ZINC000006288647 554527450 /nfs/dbraw/zinc/52/74/50/554527450.db2.gz UAQCRKPVDXXASB-XDHOZWIPSA-N 0 0 498.402 3.725 50 10 JHCARN COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O ZINC000008779023 554675978 /nfs/dbraw/zinc/67/59/78/554675978.db2.gz VDXHJYAKRLDYAR-MNDPQUGUSA-N 0 0 480.615 3.587 50 10 JHCARN Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)n1 ZINC000008826374 554716067 /nfs/dbraw/zinc/71/60/67/554716067.db2.gz APYKENYOGHMZGO-UHFFFAOYSA-N 0 0 465.469 3.638 50 10 JHCARN CCN(CC)c1ccc(CN(C(=O)c2cc(=O)c3ccc(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008846087 554744412 /nfs/dbraw/zinc/74/44/12/554744412.db2.gz OLDKHEVIBKSZIF-OAQYLSRUSA-N 0 0 482.602 3.777 50 10 JHCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)NC[C@@H]1CCCO1 ZINC000009090341 554891230 /nfs/dbraw/zinc/89/12/30/554891230.db2.gz UBLHJULFIGQXEU-HNDQUVLASA-N 0 0 456.536 3.565 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000009128393 554925254 /nfs/dbraw/zinc/92/52/54/554925254.db2.gz HJVWCKGSIVGFMF-HHHXNRCGSA-N 0 0 473.529 3.824 50 10 JHCARN N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21 ZINC000009354083 555118382 /nfs/dbraw/zinc/11/83/82/555118382.db2.gz IXLVGXPANVDDTQ-IFSHFEHQSA-N 0 0 492.517 3.877 50 10 JHCARN CCCCOc1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OCC ZINC000009374485 555135687 /nfs/dbraw/zinc/13/56/87/555135687.db2.gz RXYFZOMWLMTOFX-BRYHAGSVSA-N 0 0 455.623 3.653 50 10 JHCARN CCOCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000009427911 555193450 /nfs/dbraw/zinc/19/34/50/555193450.db2.gz OHBMMXHZMGHBIA-LGMDPLHJSA-N 0 0 470.576 3.527 50 10 JHCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000009478121 555259905 /nfs/dbraw/zinc/25/99/05/555259905.db2.gz FCBOOZVMMKRAKQ-UHFFFAOYSA-N 0 0 451.504 3.647 50 10 JHCARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)c2C)cc1 ZINC000009548996 555346321 /nfs/dbraw/zinc/34/63/21/555346321.db2.gz ZKOFLXRJDQQQEB-SANMLTNESA-N 0 0 459.502 3.515 50 10 JHCARN COc1cc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)ccc1OCc1ccccc1 ZINC000013426879 555399893 /nfs/dbraw/zinc/39/98/93/555399893.db2.gz RVXVTFZGWSCFLZ-BRLDDBHUSA-N 0 0 475.613 3.663 50 10 JHCARN COc1ccccc1N1CCN(c2cc(NCCO)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009612276 555444825 /nfs/dbraw/zinc/44/48/25/555444825.db2.gz KKCNJLLTIBJJAD-UHFFFAOYSA-N 0 0 470.529 3.779 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009756000 555484996 /nfs/dbraw/zinc/48/49/96/555484996.db2.gz JASKTXJMDDKYEP-VWLOTQADSA-N 0 0 477.542 3.851 50 10 JHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O ZINC000009783594 555504942 /nfs/dbraw/zinc/50/49/42/555504942.db2.gz BGSGBVBBNXCCBU-UHFFFAOYSA-N 0 0 474.586 3.620 50 10 JHCARN COc1ccc(CCN2C(=O)/C(=C\c3cc4ccccc4[nH]c3=O)SC2=S)cc1OC ZINC000013766225 555613126 /nfs/dbraw/zinc/61/31/26/555613126.db2.gz RUSAPLCYIZEFJG-DEDYPNTBSA-N 0 0 452.557 3.989 50 10 JHCARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCc3ccc(O)cc3)C2=O)cc1 ZINC000010232931 555657958 /nfs/dbraw/zinc/65/79/58/555657958.db2.gz PKJHMDGFJDCGNM-HKWRFOASSA-N 0 0 456.589 3.741 50 10 JHCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccc(C)cc4)c(OC)c3)C(=N)N21 ZINC000020206718 555697645 /nfs/dbraw/zinc/69/76/45/555697645.db2.gz NIUJUQVBSZVONL-GQZSXMDHSA-N 0 0 498.586 3.594 50 10 JHCARN CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccccc4)cc3)C(=N)N21 ZINC000020207126 555698319 /nfs/dbraw/zinc/69/83/19/555698319.db2.gz MMLCMILVWZZHGF-FIUAZEGQSA-N 0 0 496.570 3.553 50 10 JHCARN Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC(C)C)c(C)n1-c1ccccc1F ZINC000020207152 555698366 /nfs/dbraw/zinc/69/83/66/555698366.db2.gz OIAOIJNCRZWQCR-KMFLQCEESA-N 0 0 487.582 3.881 50 10 JHCARN COc1ccc(-n2c(C)cc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)CC(C)C)c2C)cc1 ZINC000020207118 555698421 /nfs/dbraw/zinc/69/84/21/555698421.db2.gz NXULWLKEMMMQPT-QZEQKTIESA-N 0 0 499.618 3.750 50 10 JHCARN Cc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000020207924 555699539 /nfs/dbraw/zinc/69/95/39/555699539.db2.gz USJZJPMFEPHGCO-IEHORWCKSA-N 0 0 477.571 3.869 50 10 JHCARN CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=N)S1 ZINC000020208631 555700999 /nfs/dbraw/zinc/70/09/99/555700999.db2.gz GUGKSKZPXCBETM-XYTBZZNTSA-N 0 0 487.519 3.502 50 10 JHCARN COc1ccc2c(CCNC(=O)CN3C(=O)/C(=C\c4cccs4)SC3=S)c[nH]c2c1 ZINC000010434572 555709626 /nfs/dbraw/zinc/70/96/26/555709626.db2.gz SDRSWPFCHXVHKX-VCHYOVAHSA-N 0 0 457.602 3.798 50 10 JHCARN Cc1cc(C(=O)[C@H](C)OC(=O)c2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000010525999 555723180 /nfs/dbraw/zinc/72/31/80/555723180.db2.gz IKKGLRNMXRGYRK-HNNXBMFYSA-N 0 0 492.500 3.771 50 10 JHCARN CCOc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccccc3CN3C(=O)CNC3=O)c2C)cc1 ZINC000010918538 555747399 /nfs/dbraw/zinc/74/73/99/555747399.db2.gz FSTGYGGTBBRWSB-UHFFFAOYSA-N 0 0 489.528 3.584 50 10 JHCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(SCc4ccccc4)o3)C2=N)S1 ZINC000020324749 555772612 /nfs/dbraw/zinc/77/26/12/555772612.db2.gz DVHHFIWKBACISW-NIIVYLOLSA-N 0 0 460.562 3.583 50 10 JHCARN CN1C[C@H](c2ccco2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)N(C)c1ccc(F)cc12 ZINC000020567717 555821051 /nfs/dbraw/zinc/82/10/51/555821051.db2.gz YOKBRXJEWBYJIW-VEYWIMSWSA-N 0 0 497.573 3.712 50 10 JHCARN CCN(Cc1ccccc1)C(=O)CN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000011852884 555836034 /nfs/dbraw/zinc/83/60/34/555836034.db2.gz PVCQZADJURCLDI-DEDYPNTBSA-N 0 0 486.615 3.962 50 10 JHCARN CCN(Cc1ccccc1)C(=O)CN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000011866672 555842224 /nfs/dbraw/zinc/84/22/24/555842224.db2.gz PVCQZADJURCLDI-MOSHPQCFSA-N 0 0 486.615 3.962 50 10 JHCARN COc1ccc(CNC(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)cc1 ZINC000012311610 555949940 /nfs/dbraw/zinc/94/99/40/555949940.db2.gz FRRZENJDJIDXLT-UHFFFAOYSA-N 0 0 463.873 3.597 50 10 JHCARN COc1ccc(N2CCN(C(=O)Cn3c(C)nc4sc(-c5ccccc5)cc4c3=O)CC2)cc1 ZINC000012528289 555996976 /nfs/dbraw/zinc/99/69/76/555996976.db2.gz HRMXFWLSMFCRJS-UHFFFAOYSA-N 0 0 474.586 3.791 50 10 JHCARN CN(C)c1ccc(CNC(=O)CC2(CC3=NS(=O)(=O)c4ccccc4N3)CCCC2)cc1 ZINC000015827008 556014110 /nfs/dbraw/zinc/01/41/10/556014110.db2.gz FMLQYSBGPOZFMB-UHFFFAOYSA-N 0 0 454.596 3.922 50 10 JHCARN Cc1cc(C(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000012561211 556054098 /nfs/dbraw/zinc/05/40/98/556054098.db2.gz PCXFQVXDMVSROQ-QHCPKHFHSA-N 0 0 495.601 3.533 50 10 JHCARN O=C(COC(=O)c1ccc(Br)o1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000012591029 556087023 /nfs/dbraw/zinc/08/70/23/556087023.db2.gz KDCUSRDIMHRFJL-UHFFFAOYSA-N 0 0 454.232 3.613 50 10 JHCARN COc1ccc2c3ccc(OCC(=O)N4CC[C@]5(O)CCCC[C@H]5C4)c(C)c3oc(=O)c2c1 ZINC000015954407 556087789 /nfs/dbraw/zinc/08/77/89/556087789.db2.gz WGRWGISHTMYQMW-MRDQGFSESA-N 0 0 451.519 3.796 50 10 biogenic JHCARN CCc1ccc(-n2c(C)cc(C(=O)CSc3nnc(CN4CCOCC4)n3C)c2C)cc1 ZINC000012859944 556119021 /nfs/dbraw/zinc/11/90/21/556119021.db2.gz HOCWROQBWWUHPZ-UHFFFAOYSA-N 0 0 453.612 3.592 50 10 JHCARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016915001 556179770 /nfs/dbraw/zinc/17/97/70/556179770.db2.gz MXNVMYTWKUPTSR-QHCPKHFHSA-N 0 0 488.654 3.795 50 10 JHCARN Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)s1 ZINC000017121681 556219549 /nfs/dbraw/zinc/21/95/49/556219549.db2.gz JHKSWFSVIOHMQD-XMMPIXPASA-N 0 0 484.691 3.964 50 10 JHCARN Cc1cccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)c1 ZINC000017135493 556221603 /nfs/dbraw/zinc/22/16/03/556221603.db2.gz BJKUGIAOQVBUAH-MHZLTWQESA-N 0 0 478.662 3.903 50 10 JHCARN COc1cccc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1OC ZINC000026503264 556255376 /nfs/dbraw/zinc/25/53/76/556255376.db2.gz WSEQHHYBFHIPAU-QGOAFFKASA-N 0 0 467.572 3.907 50 10 JHCARN CCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@H](C)C2)SC1=S ZINC000026688437 556259623 /nfs/dbraw/zinc/25/96/23/556259623.db2.gz HIHHQDKHAWBOLQ-JDPRVQSZSA-N 0 0 472.636 3.618 50 10 JHCARN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018183420 556300017 /nfs/dbraw/zinc/30/00/17/556300017.db2.gz BJJVWVVNARMKBX-ZLNRFVROSA-N 0 0 458.474 3.712 50 10 JHCARN Cc1cc(C(=O)CN(C)Cc2ccc(Cl)s2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000018939090 556325262 /nfs/dbraw/zinc/32/52/62/556325262.db2.gz DRQJWDRIPMVUEL-UHFFFAOYSA-N 0 0 452.001 3.771 50 10 JHCARN C[C@@H](C(=O)N(C)Cc1cc(=O)[nH]c2ccccc12)N1C(=O)/C(=C\c2cccs2)SC1=S ZINC000028296928 556331233 /nfs/dbraw/zinc/33/12/33/556331233.db2.gz OICCTNKROGHVMO-FHXOWUIVSA-N 0 0 469.613 3.838 50 10 JHCARN COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1 ZINC000032192933 556433480 /nfs/dbraw/zinc/43/34/80/556433480.db2.gz UZMADHPCAQGOQN-HZHRSRAPSA-N 0 0 499.523 3.720 50 10 JHCARN COc1ccc(N2CCN(c3ccnc(SCC(=O)NCCC4=CCCCC4)n3)CC2)cc1 ZINC000033309951 569622782 /nfs/dbraw/zinc/62/27/82/569622782.db2.gz HYOYSQNOJFSJNO-UHFFFAOYSA-N 0 0 467.639 3.911 50 10 JHCARN O=C(C1=CN(c2cc(Cl)cc(Cl)c2)c2cc(F)ccc2S1(=O)=O)N1CCOCC1 ZINC000065096346 569660891 /nfs/dbraw/zinc/66/08/91/569660891.db2.gz MDDUKDGLYAVIMP-UHFFFAOYSA-N 0 0 457.310 3.758 50 10 JHCARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)cc1 ZINC000085653971 569714482 /nfs/dbraw/zinc/71/44/82/569714482.db2.gz OSHWGYPDBAMIOM-UHFFFAOYSA-N 0 0 467.573 3.993 50 10 JHCARN CCOC(=O)C1=C(C)SC(c2c(-c3cc4ccccc4o3)[nH]c3c2c(=O)n(C)c(=O)n3C)C1=O ZINC000086076806 569717693 /nfs/dbraw/zinc/71/76/93/569717693.db2.gz PAGBVPHYFAWNQH-UHFFFAOYSA-N 0 0 479.514 3.898 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1)C(=O)C1CCC1 ZINC000035962095 569737492 /nfs/dbraw/zinc/73/74/92/569737492.db2.gz LZHVBOBMIYUSDY-QFIPXVFZSA-N 0 0 456.974 3.631 50 10 JHCARN COc1ccc(OC)c([C@H]2CC(c3cccn3C)=NN2C(=O)CN(C)C(=O)c2cccs2)c1 ZINC000035963794 569738035 /nfs/dbraw/zinc/73/80/35/569738035.db2.gz PXMUOHVDVCBLJQ-HXUWFJFHSA-N 0 0 466.563 3.554 50 10 JHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000100367084 569758215 /nfs/dbraw/zinc/75/82/15/569758215.db2.gz SDJUDUGVJCRDCE-FKBYEOEOSA-N 0 0 455.441 3.516 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2F)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000100415234 569759644 /nfs/dbraw/zinc/75/96/44/569759644.db2.gz FUSHGSHDLUSJRB-FDFHNCONSA-N 0 0 455.441 3.829 50 10 JHCARN Cc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@@H]3c3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000100670090 569766423 /nfs/dbraw/zinc/76/64/23/569766423.db2.gz MEHQTIIZWCGPQP-TZRRMPRUSA-N 0 0 465.505 3.994 50 10 JHCARN Cc1cc(C(=O)COC(=O)[C@@H](C)NC(=O)c2ccco2)c(C)n1-c1ccc(Br)cc1 ZINC000039222321 569809267 /nfs/dbraw/zinc/80/92/67/569809267.db2.gz DDWQZXLZLRJPAX-CQSZACIVSA-N 0 0 473.323 3.994 50 10 JHCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NCc4ccccc4)[C@H]3C2)cc1 ZINC000104916436 569846971 /nfs/dbraw/zinc/84/69/71/569846971.db2.gz XETUJKCQSOJMKH-XNMGPUDCSA-N 0 0 457.574 3.888 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1OC ZINC000239121130 570048929 /nfs/dbraw/zinc/04/89/29/570048929.db2.gz JIWMDXCGEGFEFD-VXNXHJTFSA-N 0 0 497.503 3.707 50 10 JHCARN Cc1ccc2nc(N3C[C@H](C)C[C@@H](C)C3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000245241785 570058658 /nfs/dbraw/zinc/05/86/58/570058658.db2.gz OOSUKMUSNAOKAI-XTJXTVFXSA-N 0 0 498.674 3.865 50 10 JHCARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@H](C(=O)NCc4ccccc4F)[C@H]3C2)cc1 ZINC000248143013 570075302 /nfs/dbraw/zinc/07/53/02/570075302.db2.gz QVVUECTUEHBECS-ZEQKJWHPSA-N 0 0 490.535 3.926 50 10 JHCARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000252675612 570093294 /nfs/dbraw/zinc/09/32/94/570093294.db2.gz UNEUHONDHJCLEF-DEOSSOPVSA-N 0 0 475.614 3.645 50 10 JHCARN COC(=O)C[C@@H](c1ccc2ncccc2c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253415187 570098764 /nfs/dbraw/zinc/09/87/64/570098764.db2.gz ZXZHLNBWYAMYOD-FQEVSTJZSA-N 0 0 474.513 3.759 50 10 biogenic JHCARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C(=O)OC)c1C ZINC000001053701 194010899 /nfs/dbraw/zinc/01/08/99/194010899.db2.gz LAKUDNKBKFWZTQ-IDCRMVTHSA-N 0 0 478.545 3.732 50 10 JHCARN CCCN1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000001103728 194024788 /nfs/dbraw/zinc/02/47/88/194024788.db2.gz DCODDIUUXYPAEB-SDXDJHTJSA-N 0 0 450.589 3.960 50 10 JHCARN O=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001172474 194061066 /nfs/dbraw/zinc/06/10/66/194061066.db2.gz UVVNCMYNVQEYPI-UHFFFAOYSA-N 0 0 462.281 3.691 50 10 JHCARN CCOc1ccc(-n2nc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc3c2=O)cc1 ZINC000002942923 194175219 /nfs/dbraw/zinc/17/52/19/194175219.db2.gz ADKVQPJMVBBJDB-UHFFFAOYSA-N 0 0 484.556 3.755 50 10 JHCARN Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccccc1 ZINC000003385340 194310390 /nfs/dbraw/zinc/31/03/90/194310390.db2.gz AQBKYYYBJIOSNU-UHFFFAOYSA-N 0 0 476.554 3.952 50 10 JHCARN COc1ccc(N2CCN(C(=O)[C@@H]3c4ccccc4C(=O)N4CCc5ccccc5[C@H]34)CC2)cc1 ZINC000004789340 194399468 /nfs/dbraw/zinc/39/94/68/194399468.db2.gz BTLYKGSNCPUZMF-KAYWLYCHSA-N 0 0 467.569 3.881 50 10 JHCARN CN(CCO)c1cc(N2CCN(c3ccccc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009612355 194817141 /nfs/dbraw/zinc/81/71/41/194817141.db2.gz ZTEDTWUSBMXRIF-UHFFFAOYSA-N 0 0 454.530 3.794 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCc5ccccc54)c3)CC2)cc1 ZINC000009715918 194914217 /nfs/dbraw/zinc/91/42/17/194914217.db2.gz HLPPXPHQUDFLLG-UHFFFAOYSA-N 0 0 491.613 3.799 50 10 JHCARN COc1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3O)[nH]c3ccccc34)CC2)cc1 ZINC000012844745 195151737 /nfs/dbraw/zinc/15/17/37/195151737.db2.gz MHCGPYYACZBJCO-UHFFFAOYSA-N 0 0 451.548 3.542 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c(OC)c1 ZINC000105976383 195450137 /nfs/dbraw/zinc/45/01/37/195450137.db2.gz ICFSGODBETXKSV-RBZQAINGSA-N 0 0 497.503 3.707 50 10 JHCARN CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000021650509 519701912 /nfs/dbraw/zinc/70/19/12/519701912.db2.gz XNLUMJWCTMMQSS-UHFFFAOYSA-N 0 0 474.609 3.738 50 10 JHCARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2=N)S1 ZINC000033621721 519894590 /nfs/dbraw/zinc/89/45/90/519894590.db2.gz HSYQUEVQKCCVNL-DTRPCSQLSA-N 0 0 454.533 3.874 50 10 JHCARN CCc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC)c1C ZINC000020206915 521802032 /nfs/dbraw/zinc/80/20/32/521802032.db2.gz GGEAPHTWZOFFCK-ZTHFNACSSA-N 0 0 469.592 3.668 50 10 JHCARN COc1cc(/C=C2/C(=O)N=C3SC(c4ccco4)=NN3C2=N)ccc1OC(=O)c1ccco1 ZINC000016247256 521945588 /nfs/dbraw/zinc/94/55/88/521945588.db2.gz CDSCYYQYOVMULR-BWCWTBITSA-N 0 0 462.443 3.768 50 10 JHCARN COC(=O)c1ccc2c(c1)nc(N1CCN(c3ccc(OC)cc3)CC1)n(Cc1ccc(C)cc1)c2=O ZINC000033300656 522185085 /nfs/dbraw/zinc/18/50/85/522185085.db2.gz SGLPSAMZAYXEJK-UHFFFAOYSA-N 0 0 498.583 3.875 50 10 JHCARN CN(C)c1ccc(CNC(=O)c2cccc(CN3c4ccccc4C(=O)N4CCC[C@H]4C3=O)c2)cc1 ZINC000035459457 522206553 /nfs/dbraw/zinc/20/65/53/522206553.db2.gz CXWVFJAPSHRVSA-SANMLTNESA-N 0 0 482.584 3.834 50 10 JHCARN CNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000033447156 522687413 /nfs/dbraw/zinc/68/74/13/522687413.db2.gz CMYIJWQZMBBYTP-CPNJWEJPSA-N 0 0 496.614 3.506 50 10 JHCARN COc1ccc(-c2c3c(c4n2-c2ccccc2N[C@@H]4c2cccc(O)c2O)n(C)c(=O)n(C)c3=O)cc1 ZINC000021659108 523079555 /nfs/dbraw/zinc/07/95/55/523079555.db2.gz WUOWWXMRTZXAQW-JOCHJYFZSA-N 0 0 496.523 3.630 50 10 JHCARN 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Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccc([N+](=O)[O-])cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 ZINC000008424489 524929421 /nfs/dbraw/zinc/92/94/21/524929421.db2.gz ATTNVRVIUGFYAF-FSSWDIPSSA-N 0 0 482.448 3.598 50 10 JHCARN Cc1ccccc1NC(=O)CN1c2ccccc2/C(=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)C1=O ZINC000016731657 525239040 /nfs/dbraw/zinc/23/90/40/525239040.db2.gz VFMNQELXADUHKX-YIYXVTKBSA-N 0 0 493.610 3.731 50 10 JHCARN Cc1ccccc1Oc1nccnc1N1CCC[C@@H](C(=O)NCc2ccc(N3CCOCC3)cc2)C1 ZINC000033289199 525325905 /nfs/dbraw/zinc/32/59/05/525325905.db2.gz HSWVJISDCOVHCU-HSZRJFAPSA-N 0 0 487.604 3.947 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(NCCCn3ccnc3)nc12 ZINC000033681133 525453317 /nfs/dbraw/zinc/45/33/17/525453317.db2.gz SOUVRHWBFBWBJH-XMHGGMMESA-N 0 0 494.646 3.845 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(NCCCn3ccnc3)nc12 ZINC000033442509 525455432 /nfs/dbraw/zinc/45/54/32/525455432.db2.gz LRFVFUFOTZNCFP-LDADJPATSA-N 0 0 482.635 3.559 50 10 JHCARN 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JHCARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=NN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000252680029 570094524 /nfs/dbraw/zinc/09/45/24/570094524.db2.gz UTYDYLSZVVLISJ-UHFFFAOYSA-N 0 0 465.510 3.898 50 10 JHCARN COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253414312 570098554 /nfs/dbraw/zinc/09/85/54/570098554.db2.gz XBCFPXFIMWSTTM-SFHVURJKSA-N 0 0 489.471 3.813 50 10 JHCARN Cc1c(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001107463 194026098 /nfs/dbraw/zinc/02/60/98/194026098.db2.gz XDIUJYSNOAHWOX-RGEXLXHISA-N 0 0 496.589 3.854 50 10 JHCARN Cc1ccc(C(=O)NN2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)cc1 ZINC000001201994 194068903 /nfs/dbraw/zinc/06/89/03/194068903.db2.gz YTEVSVVWEPLGEC-PFONDFGASA-N 0 0 474.361 3.626 50 10 JHCARN CC(C)(C)N(CCO)C(=O)CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001182357 194063515 /nfs/dbraw/zinc/06/35/15/194063515.db2.gz ATNRTQVDPVVJNN-QINSGFPZSA-N 0 0 471.442 3.660 50 10 JHCARN CC[C@H](CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O ZINC000001480748 194125723 /nfs/dbraw/zinc/12/57/23/194125723.db2.gz VPLBNWSVPNMYSO-BDBXIWDTSA-N 0 0 494.642 3.896 50 10 JHCARN CN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)SC1=S ZINC000001738927 194132741 /nfs/dbraw/zinc/13/27/41/194132741.db2.gz FPVBJXIXRQVGAG-MSUUIHNZSA-N 0 0 477.489 3.892 50 10 JHCARN CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1 ZINC000001767778 194135320 /nfs/dbraw/zinc/13/53/20/194135320.db2.gz JLMDPUGJVGWRKQ-UNOMPAQXSA-N 0 0 484.555 3.822 50 10 JHCARN COCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(Cl)cc3)C2=O)SC1=S ZINC000001902012 194153985 /nfs/dbraw/zinc/15/39/85/194153985.db2.gz ZIDLALNAVYXVMZ-HNENSFHCSA-N 0 0 487.990 3.543 50 10 JHCARN Cc1cc(C(=O)COC(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)c(C)n1-c1ccc(F)cc1 ZINC000003279437 194261361 /nfs/dbraw/zinc/26/13/61/194261361.db2.gz ZDEOSMIFPPDWNC-UHFFFAOYSA-N 0 0 459.477 3.929 50 10 JHCARN Cc1csc(SCC(=O)c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)n1 ZINC000003348134 194294526 /nfs/dbraw/zinc/29/45/26/194294526.db2.gz KGHNGIYSNVWCPF-UHFFFAOYSA-N 0 0 491.660 3.855 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)CC2)cc1 ZINC000004001778 194368275 /nfs/dbraw/zinc/36/82/75/194368275.db2.gz SLADHNDVHKCEFU-UHFFFAOYSA-N 0 0 469.538 3.598 50 10 JHCARN N=C1/C(=C\c2ccccc2OS(=O)(=O)c2ccccc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000004408824 194389339 /nfs/dbraw/zinc/38/93/39/194389339.db2.gz CCLXMTDQLQOYHG-AZDGIXIISA-N 0 0 480.449 3.636 50 10 JHCARN COc1ccc(N2CCN(c3ncc4c(n3)C[C@@H](c3ccc(OC)cc3OC)CC4=O)CC2)cc1 ZINC000008991695 194497947 /nfs/dbraw/zinc/49/79/47/194497947.db2.gz FOLUIFUTXHQDFZ-GOSISDBHSA-N 0 0 474.561 3.742 50 10 JHCARN COc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC(C)=O ZINC000009310702 194683852 /nfs/dbraw/zinc/68/38/52/194683852.db2.gz FGFWSPLOMBTYOQ-LICLKQGHSA-N 0 0 460.489 3.943 50 10 JHCARN Cc1cccc(-n2nnnc2SCC(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)c1C ZINC000012606274 195051580 /nfs/dbraw/zinc/05/15/80/195051580.db2.gz WHYSZZSBBVWJFA-JOCHJYFZSA-N 0 0 480.638 3.645 50 10 JHCARN CCOc1ccc(CN2CCc3nc(N4CCN(c5ccc(OC)cc5)CC4)ncc3C2)cc1OC ZINC000021039458 195270354 /nfs/dbraw/zinc/27/03/54/195270354.db2.gz TWPDOZMXLSVMEM-UHFFFAOYSA-N 0 0 489.620 3.777 50 10 JHCARN CC(=O)Nc1c(C)noc1/C=C\c1ccc(C)c(S(=O)(=O)NCc2ccc(N(C)C)cc2)c1 ZINC000033170614 519702324 /nfs/dbraw/zinc/70/23/24/519702324.db2.gz BXNGQDYCRIUZOJ-RAXLEYEMSA-N 0 0 468.579 3.965 50 10 JHCARN CC(C)CN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3ccccn3c2=O)SC1=S ZINC000016741238 519719022 /nfs/dbraw/zinc/71/90/22/519719022.db2.gz HFEPMICVGZUXJT-GRSHGNNSSA-N 0 0 494.598 3.893 50 10 JHCARN CCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000033352297 520359295 /nfs/dbraw/zinc/35/92/95/520359295.db2.gz LYJXUDODQQQSMN-VCHYOVAHSA-N 0 0 480.571 3.565 50 10 JHCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000002309013 520488616 /nfs/dbraw/zinc/48/86/16/520488616.db2.gz HWENAFYXPGFNEV-QKSFETHESA-N 0 0 489.641 3.988 50 10 JHCARN CCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)NCCc3ccccc3)C2=O)SC1=S ZINC000016730362 520556250 /nfs/dbraw/zinc/55/62/50/520556250.db2.gz DRHQFSVYYDUKNG-DQRAZIAOSA-N 0 0 479.627 3.764 50 10 JHCARN CCN(CC)c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(O)c(OC)c3)C2=O)cc1 ZINC000033538088 520879263 /nfs/dbraw/zinc/87/92/63/520879263.db2.gz ZKWWVAXEHDJMAB-XDHOZWIPSA-N 0 0 457.577 3.793 50 10 JHCARN CCN(Cc1ccc(N2CCC(OC)CC2)cc1)C(=O)Nc1cccc(Cn2cccnc2=O)c1 ZINC000069348862 521322619 /nfs/dbraw/zinc/32/26/19/521322619.db2.gz HOHYHBLLUXDPQK-UHFFFAOYSA-N 0 0 475.593 3.961 50 10 JHCARN CCCn1c(=O)c(-c2ccc(C(=O)NCc3ccc(N4CCOCC4)cc3)cc2)nc2cccnc21 ZINC000033170475 521615882 /nfs/dbraw/zinc/61/58/82/521615882.db2.gz LERUWVYKBAQXOA-UHFFFAOYSA-N 0 0 483.572 3.635 50 10 JHCARN CCOCCCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S ZINC000033362553 521705657 /nfs/dbraw/zinc/70/56/57/521705657.db2.gz RXVHQZLQHUKZKA-QGOAFFKASA-N 0 0 484.603 3.836 50 10 JHCARN CCN1c2ccccc2/C(=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)C1=O ZINC000019879172 521730973 /nfs/dbraw/zinc/73/09/73/521730973.db2.gz HOPDFGQTZQJDCT-VXPUYCOJSA-N 0 0 454.573 3.884 50 10 JHCARN CC[C@@H](C(=O)NCc1ccc(N(C)C)cc1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971108 521851980 /nfs/dbraw/zinc/85/19/80/521851980.db2.gz WIIYABFGPDPTJU-QFIPXVFZSA-N 0 0 458.566 3.533 50 10 JHCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S ZINC000016700876 522105992 /nfs/dbraw/zinc/10/59/92/522105992.db2.gz XHEGALNPEGEXHT-HJHPPFKDSA-N 0 0 458.609 3.594 50 10 JHCARN CC[C@H](C)N1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccc(C)cn3c2=O)SC1=S ZINC000016734618 523944971 /nfs/dbraw/zinc/94/49/71/523944971.db2.gz BQFMMMAYIZCYJD-MFUVWIPLSA-N 0 0 458.609 3.594 50 10 JHCARN COc1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1Cl ZINC000048990231 524400968 /nfs/dbraw/zinc/40/09/68/524400968.db2.gz LBXLFEUCPNIUMP-UHFFFAOYSA-N 0 0 469.346 3.628 50 10 JHCARN COc1ccc(N2CCN(C(=O)CSc3n[nH]c(COc4ccc(Cl)cc4C)n3)CC2)cc1 ZINC000009635461 524413003 /nfs/dbraw/zinc/41/30/03/524413003.db2.gz WNDSVXXOQDDTEI-UHFFFAOYSA-N 0 0 488.013 3.795 50 10 JHCARN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(c4ccc(-c5ccccc5)nn4)C3)CC2)cc1 ZINC000022480850 524417976 /nfs/dbraw/zinc/41/79/76/524417976.db2.gz SQYPCRPNBDSVRJ-JOCHJYFZSA-N 0 0 457.578 3.717 50 10 JHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccccc3-c3nc(-c4ccccc4)no3)CC2)cc1 ZINC000033307008 524432464 /nfs/dbraw/zinc/43/24/64/524432464.db2.gz WYLUNHSQALLDPF-UHFFFAOYSA-N 0 0 476.558 3.923 50 10 JHCARN COc1ccc(N2CCN(c3ccnc(SCC(=O)Nc4cc(OC)cc(OC)c4)n3)CC2)cc1 ZINC000033309921 524436082 /nfs/dbraw/zinc/43/60/82/524436082.db2.gz KJIWIKXBMORUSJ-UHFFFAOYSA-N 0 0 495.605 3.560 50 10 JHCARN COc1ccc(N2CCN(c3nccnc3SCC(=O)NCc3ccc(SC)cc3)CC2)cc1 ZINC000033292962 524439003 /nfs/dbraw/zinc/43/90/03/524439003.db2.gz ATIMIWXYUVXICX-UHFFFAOYSA-N 0 0 495.674 3.942 50 10 JHCARN COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(C)cc1)OC21C(=O)c2ccccc2C1=O ZINC000018180716 524535355 /nfs/dbraw/zinc/53/53/55/524535355.db2.gz BVCCFCSRUWVCKM-RJGXRXQPSA-N 0 0 467.477 3.699 50 10 JHCARN Cc1ccc(CNc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000016182817 524621032 /nfs/dbraw/zinc/62/10/32/524621032.db2.gz UKPDDICJMNGXBH-RXWSAZGZSA-N 0 0 492.626 3.995 50 10 JHCARN Cc1ccc(OCCn2cccc2/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c(C)c1 ZINC000020356384 525427941 /nfs/dbraw/zinc/42/79/41/525427941.db2.gz BKESEQRRMZGKBD-NSRJHJJVSA-N 0 0 462.579 3.856 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CCC(C)CC3)nc12 ZINC000001185281 525454375 /nfs/dbraw/zinc/45/43/75/525454375.db2.gz VMFCAZGDSABKKA-MCRQTXEHSA-N 0 0 484.647 3.619 50 10 JHCARN O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(Oc2nccnc2N2CCOCC2)cc1 ZINC000033296799 526681222 /nfs/dbraw/zinc/68/12/22/526681222.db2.gz NUEXQTGXAHMGJQ-UHFFFAOYSA-N 0 0 459.550 3.636 50 10 JHCARN O=C(CN1c2ccccc2/C(=C2/SC(=S)N(C3CCCC3)C2=O)C1=O)NCCc1ccccc1 ZINC000016805551 526826466 /nfs/dbraw/zinc/82/64/66/526826466.db2.gz QGGVSVLGFGEOIE-FCQUAONHSA-N 0 0 491.638 3.906 50 10 JHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000018143840 527129385 /nfs/dbraw/zinc/12/93/85/527129385.db2.gz SDJUDUGVJCRDCE-BHIFYINESA-N 0 0 455.441 3.516 50 10 JHCARN O=C(/C=C/[C@@H]1CC=CCC1)Oc1ccc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000016115056 527599757 /nfs/dbraw/zinc/59/97/57/527599757.db2.gz IMPCYPFETZEDOE-ILLXAHEGSA-N 0 0 489.640 3.893 50 10 JHCARN CCN1C(=O)C(=Cc2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C(=O)N(CC)C1=S ZINC000002282685 554131692 /nfs/dbraw/zinc/13/16/92/554131692.db2.gz NGOMEQJYZACNRY-UHFFFAOYSA-N 0 0 481.574 3.612 50 10 JHCARN CCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3F)C2=O)SC1=S ZINC000002695384 554292327 /nfs/dbraw/zinc/29/23/27/554292327.db2.gz YZZHQYFYWBUVRK-HNENSFHCSA-N 0 0 455.536 3.792 50 10 JHCARN 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/nfs/dbraw/zinc/52/02/78/194520278.db2.gz JLCSPTOGTQTWMU-UHFFFAOYSA-N 0 0 472.588 3.722 50 10 JHCARN Cc1cc(C(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009219977 194605312 /nfs/dbraw/zinc/60/53/12/194605312.db2.gz MKQQTTORQANQCT-UHFFFAOYSA-N 0 0 465.531 3.600 50 10 JHCARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4CC4(C(=O)CC(C)(C)CC4=O)[C@@H]3C2)cc1 ZINC000009340205 194701130 /nfs/dbraw/zinc/70/11/30/194701130.db2.gz DBFWQVCIAXHIEU-QFIPXVFZSA-N 0 0 463.534 3.799 50 10 JHCARN COCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000009374548 194721391 /nfs/dbraw/zinc/72/13/91/194721391.db2.gz NMEGFEGCXBDWNN-JSUXISIESA-N 0 0 486.663 3.723 50 10 JHCARN CN(C)c1ccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009424718 194766863 /nfs/dbraw/zinc/76/68/63/194766863.db2.gz QNJWOFJSDLMNSJ-QFIPXVFZSA-N 0 0 458.624 3.645 50 10 JHCARN COc1ccc(N2CCN(C(=O)CN(C3CCCCC3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000009721038 194917330 /nfs/dbraw/zinc/91/73/30/194917330.db2.gz PZDYUQRLHVAZAI-UHFFFAOYSA-N 0 0 485.650 3.676 50 10 JHCARN COCCCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)NCc1ccc(N(C)C)cc1 ZINC000012634366 195066101 /nfs/dbraw/zinc/06/61/01/195066101.db2.gz VFPJWEYYTUCDSO-UHFFFAOYSA-N 0 0 475.014 3.561 50 10 JHCARN COc1cccc(-c2cc3ccc([O-])c(C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c3oc2=O)c1 ZINC000020760873 195217788 /nfs/dbraw/zinc/21/77/88/195217788.db2.gz YHKCDUGPWBMDFQ-XLIONFOSSA-N 0 0 470.525 3.955 50 10 biogenic JHCARN NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)NCc3ccc(Oc4cccc(F)c4)nc3)cc2)C1 ZINC000058245369 195374967 /nfs/dbraw/zinc/37/49/67/195374967.db2.gz RPVHUSRCLHYVLA-HXUWFJFHSA-N 0 0 477.540 3.714 50 10 JHCARN CC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc1 ZINC000033171055 519702404 /nfs/dbraw/zinc/70/24/04/519702404.db2.gz FGAIFYSNSKRNPH-ZROIWOOFSA-N 0 0 454.552 3.656 50 10 JHCARN CCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2NCCCn2ccnc2)SC1=S ZINC000033628527 520178131 /nfs/dbraw/zinc/17/81/31/520178131.db2.gz 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COCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(CCCc2ccccc2)C1=O ZINC000033541677 523967227 /nfs/dbraw/zinc/96/72/27/523967227.db2.gz DXWVJUJUBOZHSZ-HMMYKYKNSA-N 0 0 494.642 3.895 50 10 JHCARN Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2ccc(N(C)C)cc2)c1 ZINC000064972507 524189689 /nfs/dbraw/zinc/18/96/89/524189689.db2.gz ABIGWGOFFJXELC-RUZDIDTESA-N 0 0 477.630 3.801 50 10 JHCARN Cc1ccccc1NC(=O)CN1c2ccccc2/C(=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)C1=O ZINC000016731654 525238128 /nfs/dbraw/zinc/23/81/28/525238128.db2.gz VFMNQELXADUHKX-XGNMISCSSA-N 0 0 493.610 3.731 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3C[C@@H](C)C[C@H](C)C3)nc12 ZINC000008738674 525455984 /nfs/dbraw/zinc/45/59/84/525455984.db2.gz IKJZOSHZSFGXNE-AMJATDPZSA-N 0 0 498.674 3.865 50 10 JHCARN Cc1ccc(-c2cc(C(=O)N(Cc3ccc(N(C)C)cc3)[C@H]3CCS(=O)(=O)C3)no2)cc1C ZINC000021786415 525718633 /nfs/dbraw/zinc/71/86/33/525718633.db2.gz LNBSIFOYRQHNEV-QFIPXVFZSA-N 0 0 467.591 3.854 50 10 JHCARN Cc1cc(/C=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c(C)n1C1CCCC1 ZINC000016957255 526089462 /nfs/dbraw/zinc/08/94/62/526089462.db2.gz WCVVHKOBEZPPQZ-HAHDFKILSA-N 0 0 469.607 3.758 50 10 JHCARN Cc1cc(C(=O)COC(=O)[C@H](C)NC(=O)C(C)(C)C)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000022525174 526212061 /nfs/dbraw/zinc/21/20/61/526212061.db2.gz HSORPDMUYOGLJI-AWEZNQCLSA-N 0 0 450.482 3.972 50 10 JHCARN Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000017226782 526212782 /nfs/dbraw/zinc/21/27/82/526212782.db2.gz KOPJEWMNMDVLIA-UHFFFAOYSA-N 0 0 499.614 3.977 50 10 JHCARN Cc1ccc2nc(N3C[C@H](C)C[C@@H](C)C3)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000013618606 526253136 /nfs/dbraw/zinc/25/31/36/526253136.db2.gz OOSUKMUSNAOKAI-WYNJQFGGSA-N 0 0 498.674 3.865 50 10 JHCARN O=C(c1cc2ccccc2c(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1[O-])N1CCOCC1 ZINC000016079669 526639609 /nfs/dbraw/zinc/63/96/09/526639609.db2.gz JAHZZLCGILDRFB-UHFFFAOYSA-N 0 0 465.981 3.993 50 10 JHCARN O=C(NCc1ccc(N2CCOCC2)cc1)[C@H]1CCCN(c2nccnc2Sc2ccccc2)C1 ZINC000033288628 526684174 /nfs/dbraw/zinc/68/41/74/526684174.db2.gz IUMKAUDISQPJDU-QFIPXVFZSA-N 0 0 489.645 3.997 50 10 JHCARN N=C1/C(=C\c2cccn2CCCOc2ccccc2Cl)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000020356697 526838953 /nfs/dbraw/zinc/83/89/53/526838953.db2.gz YUEAECVNYBCIGB-WGMCGLNDSA-N 0 0 498.996 3.519 50 10 JHCARN COC(=O)C1=C(C)N(c2ccccc2F)C(=O)/C1=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1 ZINC000000658249 553737406 /nfs/dbraw/zinc/73/74/06/553737406.db2.gz ZSPFUESJOJMJKE-ZHZULCJRSA-N 0 0 496.516 3.774 50 10 JHCARN COC(=O)c1scc(C)c1NC=C1C(=O)N(CCc2ccccc2)C(=O)N(C(C)C)C1=O ZINC000000984526 553892813 /nfs/dbraw/zinc/89/28/13/553892813.db2.gz XOHMXOYURBUMBC-SFQUDFHCSA-N 0 0 455.536 3.581 50 10 JHCARN COc1cccc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1OC ZINC000002370888 554170302 /nfs/dbraw/zinc/17/03/02/554170302.db2.gz WSEQHHYBFHIPAU-AQTBWJFISA-N 0 0 467.572 3.907 50 10 JHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NC[C@@H](O)c2ccccc2)SC(=S)N1C1CCCC1 ZINC000002396773 554183319 /nfs/dbraw/zinc/18/33/19/554183319.db2.gz RQMOQQNXOQFKBS-HZQOKBKYSA-N 0 0 492.626 3.984 50 10 JHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NC[C@H](O)c2ccccc2)SC(=S)N1C1CCCC1 ZINC000002396775 554183353 /nfs/dbraw/zinc/18/33/53/554183353.db2.gz RQMOQQNXOQFKBS-QIYXJHPLSA-N 0 0 492.626 3.984 50 10 JHCARN CCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(OC)cc3OC)C2=O)SC1=S ZINC000002695237 554292077 /nfs/dbraw/zinc/29/20/77/554292077.db2.gz COSGPRGEOWAUGV-MRCUWXFGSA-N 0 0 497.598 3.671 50 10 JHCARN CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)C1=O ZINC000006378714 554532913 /nfs/dbraw/zinc/53/29/13/554532913.db2.gz MDRVREBSJJBWBD-GIJQJNRQSA-N 0 0 459.480 3.610 50 10 JHCARN COc1ccc(O)c([C@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1 ZINC000008587498 554601621 /nfs/dbraw/zinc/60/16/21/554601621.db2.gz GCESJZLMYRIZML-HSZRJFAPSA-N 0 0 480.524 3.924 50 10 aggregator JHCARN COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000008819555 554705300 /nfs/dbraw/zinc/70/53/00/554705300.db2.gz XPAHMWUMXJUJQF-ODLFYWEKSA-N 0 0 484.555 3.822 50 10 JHCARN COC(=O)C1=C(C(=O)OC)SC(=C2c3cc(C)c(C)c4c3N(C(=O)C4=O)C(C)(C)C2=S)S1 ZINC000008836693 554736819 /nfs/dbraw/zinc/73/68/19/554736819.db2.gz QAGJBLUDFXOSBH-UHFFFAOYSA-N 0 0 489.596 3.701 50 10 JHCARN CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000008858067 554754818 /nfs/dbraw/zinc/75/48/18/554754818.db2.gz KTYIGEMQCHJXHF-ODLFYWEKSA-N 0 0 494.598 3.955 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(NCCCn3ccnc3)nc12 ZINC000008858061 554754837 /nfs/dbraw/zinc/75/48/37/554754837.db2.gz SOUVRHWBFBWBJH-RGEXLXHISA-N 0 0 494.646 3.845 50 10 JHCARN Cc1ccc2nc(CCCn3ccnc3)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000008858216 554755113 /nfs/dbraw/zinc/75/51/13/554755113.db2.gz LMSLGEILXNLPIO-NDENLUEZSA-N 0 0 491.598 3.827 50 10 JHCARN COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)[C@@H](C(=O)c2cccnc2)[C@@]12c1ccccc1NC2=O ZINC000008918575 554815322 /nfs/dbraw/zinc/81/53/22/554815322.db2.gz OSDYQSLUUNTVAC-KALPRAJFSA-N 0 0 465.509 3.652 50 10 biogenic JHCARN COc1ccc(N2CCN(c3nc(C)c(Cc4ccc(Br)cc4)c(=O)[nH]3)CC2)cc1 ZINC000009096433 554894924 /nfs/dbraw/zinc/89/49/24/554894924.db2.gz SKZMDHVUIVBCLL-UHFFFAOYSA-N 0 0 469.383 3.767 50 10 JHCARN CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc(I)c1O ZINC000009296258 555072772 /nfs/dbraw/zinc/07/27/72/555072772.db2.gz URSSYTGVWGUGBU-KSSSLANASA-N 0 0 491.372 3.776 50 10 JHCARN COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc3C)CC2)cc1 ZINC000009356497 555121650 /nfs/dbraw/zinc/12/16/50/555121650.db2.gz KNAPEBVUHJRRPF-UHFFFAOYSA-N 0 0 495.601 3.532 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)n1-c1ccccc1 ZINC000009469623 555252348 /nfs/dbraw/zinc/25/23/48/555252348.db2.gz IBLXLUINXVCZPT-MHZLTWQESA-N 0 0 473.529 3.905 50 10 JHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O ZINC000009469838 555252757 /nfs/dbraw/zinc/25/27/57/555252757.db2.gz SSOMHVNOBDDZFJ-UHFFFAOYSA-N 0 0 480.615 3.682 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c([N+](=O)[O-])c1 ZINC000009480650 555260557 /nfs/dbraw/zinc/26/05/57/555260557.db2.gz FPDFWBUJAGGQHB-UHFFFAOYSA-N 0 0 452.423 3.734 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1-c1ccc2c(c1)CCC2 ZINC000009514630 555305472 /nfs/dbraw/zinc/30/54/72/555305472.db2.gz QABQYZVFAJQHGC-MUUNZHRXSA-N 0 0 469.541 3.995 50 10 JHCARN COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1 ZINC000009526972 555320553 /nfs/dbraw/zinc/32/05/53/555320553.db2.gz FHKVKHPODAWQFR-XMMPIXPASA-N 0 0 481.618 3.852 50 10 JHCARN C[C@H]1CN(C2=NC(=O)/C(=C3\c4ccccc4N(Cc4ccc(F)cc4)C3=O)S2)C[C@H](C)O1 ZINC000013153968 555360076 /nfs/dbraw/zinc/36/00/76/555360076.db2.gz XIDWRBAQWAURAF-DPMQENLTSA-N 0 0 451.523 3.822 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000009754508 555484724 /nfs/dbraw/zinc/48/47/24/555484724.db2.gz DBBFMALKBIIELM-SANMLTNESA-N 0 0 459.502 3.515 50 10 JHCARN CN1C[C@@H](c2ccco2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)N(C)c1ccc(F)cc12 ZINC000013591445 555525843 /nfs/dbraw/zinc/52/58/43/555525843.db2.gz YOKBRXJEWBYJIW-VWMXVWASSA-N 0 0 497.573 3.712 50 10 JHCARN C[C@@H](NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)c1)c1ccccc1 ZINC000010036609 555603081 /nfs/dbraw/zinc/60/30/81/555603081.db2.gz PHZFWGHIQNJKSR-OAQYLSRUSA-N 0 0 493.629 3.835 50 10 JHCARN COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1OC ZINC000013756420 555610725 /nfs/dbraw/zinc/61/07/25/555610725.db2.gz DNENMPQCGGKATE-SGNDLWITSA-N 0 0 497.503 3.707 50 10 JHCARN CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000010085008 555617054 /nfs/dbraw/zinc/61/70/54/555617054.db2.gz VOXCRXBILIRJTM-QGZVFWFLSA-N 0 0 498.468 3.603 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CCCC3)nc12 ZINC000013798717 555620493 /nfs/dbraw/zinc/62/04/93/555620493.db2.gz JPMAGESKRZKSLU-ATVHPVEESA-N 0 0 452.561 3.598 50 10 JHCARN CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)SC1=S ZINC000013940886 555652102 /nfs/dbraw/zinc/65/21/02/555652102.db2.gz CKAAMTKLOVEWNX-PTNGSMBKSA-N 0 0 450.519 3.584 50 10 JHCARN CCOc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)c1C ZINC000020207456 555698984 /nfs/dbraw/zinc/69/89/84/555698984.db2.gz VVAZHIKZFKLKIO-WPTKKBASSA-N 0 0 499.618 3.893 50 10 JHCARN CCOc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCc1ccccc1C ZINC000020207786 555699608 /nfs/dbraw/zinc/69/96/08/555699608.db2.gz JJAQQDQIWWCBRE-PUYZJMEQSA-N 0 0 498.586 3.594 50 10 JHCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OCc4ccccc4C)cc3)C2=N)S1 ZINC000020208372 555700449 /nfs/dbraw/zinc/70/04/49/555700449.db2.gz VULLONYFCKJWJX-VKGGKSIRSA-N 0 0 468.560 3.585 50 10 JHCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4)c3C)C2=N)S1 ZINC000020208563 555700763 /nfs/dbraw/zinc/70/07/63/555700763.db2.gz DRYQNBFXUTZFIW-VPOOPXLYSA-N 0 0 475.983 3.759 50 10 JHCARN CCOc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OCCOc1ccc(NC(C)=O)cc1 ZINC000020235148 555727325 /nfs/dbraw/zinc/72/73/25/555727325.db2.gz QLFZVABGKCAIIG-QCIUGURRSA-N 0 0 493.545 3.750 50 10 JHCARN COc1cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)ccc1OCCOc1ccccc1 ZINC000020356214 555785752 /nfs/dbraw/zinc/78/57/52/555785752.db2.gz ZDHVGABMXRIPGC-BQFUFWTISA-N 0 0 491.573 3.825 50 10 JHCARN COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(N5CCCC5)SC4=NC3=O)c2C)c(OC)c1 ZINC000020356369 555786022 /nfs/dbraw/zinc/78/60/22/555786022.db2.gz WICGBDZJACXWJW-SCORJZKRSA-N 0 0 478.578 3.784 50 10 JHCARN COc1ccc(-c2ccc(/C=C3\C(=N)N4N=C(N5CCCC5)SC4=NC3=O)o2)c([N+](=O)[O-])c1 ZINC000020356412 555786293 /nfs/dbraw/zinc/78/62/93/555786293.db2.gz NIBMPWMGCOYFPI-BXODQFHZSA-N 0 0 466.479 3.536 50 10 JHCARN COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O ZINC000011617263 555792553 /nfs/dbraw/zinc/79/25/53/555792553.db2.gz SZESRDLHBLPEJF-LDADJPATSA-N 0 0 453.545 3.604 50 10 JHCARN CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000022146544 555881922 /nfs/dbraw/zinc/88/19/22/555881922.db2.gz XPZZHHCKKLXTKZ-BOPFTXTBSA-N 0 0 486.893 3.962 50 10 JHCARN Cc1cc(C(=O)CSc2nnc(CCC(N)=O)n2C[C@@H]2CCCO2)c(C)n1-c1ccc(C)c(F)c1 ZINC000012557499 556045534 /nfs/dbraw/zinc/04/55/34/556045534.db2.gz TUVVAVCGSRHPCK-IBGZPJMESA-N 0 0 499.612 3.705 50 10 JHCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1 ZINC000012563911 556059188 /nfs/dbraw/zinc/05/91/88/556059188.db2.gz HRDWJBWZSCQGGL-NRFANRHFSA-N 0 0 451.596 3.838 50 10 JHCARN CN(Cc1ccc(N2CCOCC2)cc1)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O ZINC000023855239 556092754 /nfs/dbraw/zinc/09/27/54/556092754.db2.gz AMPXTQFBWHRIMC-MHZLTWQESA-N 0 0 458.562 3.533 50 10 JHCARN COc1ccc(S(=O)(=O)N2CCN([C@@H](c3ccc(C)cc3)c3ccccc3O)CC2)cc1 ZINC000012976638 556169359 /nfs/dbraw/zinc/16/93/59/556169359.db2.gz SETFUKJYKDNUTO-VWLOTQADSA-N 0 0 452.576 3.805 50 10 JHCARN COC(=O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)cc1 ZINC000016901400 556173239 /nfs/dbraw/zinc/17/32/39/556173239.db2.gz JJQKHFCFRNSIOK-GDNBJRDFSA-N 0 0 477.361 3.782 50 10 JHCARN CN(C)c1ccc([C@@H](CNC(=O)COc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914083 556177875 /nfs/dbraw/zinc/17/78/75/556177875.db2.gz NWHINHYFZGIERS-HHHXNRCGSA-N 0 0 476.596 3.950 50 10 JHCARN COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1F ZINC000016914730 556179084 /nfs/dbraw/zinc/17/90/84/556179084.db2.gz DZXZQAPNFWVSGQ-RUZDIDTESA-N 0 0 483.609 3.978 50 10 JHCARN CC[C@@H](C)N1C(=O)C(=Cc2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C(=O)NC1=S ZINC000016974179 556192853 /nfs/dbraw/zinc/19/28/53/556192853.db2.gz CTNOOZWFQZTMBJ-ONDHQXCVSA-N 0 0 477.542 3.757 50 10 JHCARN Cc1noc(CSc2ccccc2C(=O)OCC(=O)N(C)Cc2ccc(N(C)C)cc2)n1 ZINC000029015270 556345348 /nfs/dbraw/zinc/34/53/48/556345348.db2.gz VBCCEWQVDGNWFM-UHFFFAOYSA-N 0 0 454.552 3.552 50 10 JHCARN COc1ccc(-c2noc(CN3CCN(C(=O)c4cc(C)n(-c5ccccn5)c4C)CC3)n2)cc1 ZINC000032809684 556499575 /nfs/dbraw/zinc/49/95/75/556499575.db2.gz HTKMLEVEIDIAHS-UHFFFAOYSA-N 0 0 472.549 3.506 50 10 JHCARN Cc1cc(C(=O)CSc2nc(C)c(CC(N)=O)s2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000032871329 556518568 /nfs/dbraw/zinc/51/85/68/556518568.db2.gz PZSFLUXRKCOGSM-UHFFFAOYSA-N 0 0 457.577 3.633 50 10 JHCARN COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000057054204 569594018 /nfs/dbraw/zinc/59/40/18/569594018.db2.gz CGWOUQBLPBCFOH-OAHLLOKOSA-N 0 0 470.957 3.766 50 10 JHCARN Cc1ccc2nc(N3CCCCC3)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000033330383 569624275 /nfs/dbraw/zinc/62/42/75/569624275.db2.gz FFPCJDRNXYJOPQ-LDADJPATSA-N 0 0 466.588 3.988 50 10 JHCARN CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccco2)C1=O ZINC000033898648 569637181 /nfs/dbraw/zinc/63/71/81/569637181.db2.gz PUQIVEFDNOPDFL-QGOAFFKASA-N 0 0 484.603 3.836 50 10 JHCARN CCN(C(=O)c1ccccc1-c1ocnc1C(=O)N1CCC2(CC1)OCCO2)c1ccccc1 ZINC000065080309 569659424 /nfs/dbraw/zinc/65/94/24/569659424.db2.gz LTPDTOKDDNXDJV-UHFFFAOYSA-N 0 0 461.518 3.987 50 10 biogenic JHCARN CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)CC2)ncn1 ZINC000065274220 569670031 /nfs/dbraw/zinc/67/00/31/569670031.db2.gz RPSHVBNGHSYKFB-UHFFFAOYSA-N 0 0 466.630 3.653 50 10 JHCARN Cc1ccc(CN2C(=O)/C(=C\c3c(=O)n4cc(C)ccc4nc3N3CCOCC3)SC2=S)cc1 ZINC000035240591 569678694 /nfs/dbraw/zinc/67/86/94/569678694.db2.gz WCIIVTRLZRSTTI-DEDYPNTBSA-N 0 0 492.626 3.549 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(C)cc1)C(=O)c1ccccc1F ZINC000035960324 569736309 /nfs/dbraw/zinc/73/63/09/569736309.db2.gz JDBRFBSYMCRORP-RUZDIDTESA-N 0 0 476.552 3.939 50 10 JHCARN COc1ccc(OC)c([C@H]2CC(c3cccn3C)=NN2C(=O)CN(C)C(=O)c2ccccc2F)c1 ZINC000035963816 569738091 /nfs/dbraw/zinc/73/80/91/569738091.db2.gz UZZWBUYOSZMHGF-HSZRJFAPSA-N 0 0 478.524 3.631 50 10 JHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]12 ZINC000100155790 569754162 /nfs/dbraw/zinc/75/41/62/569754162.db2.gz OXZGSFKSBBACKX-HBMCJLEFSA-N 0 0 459.404 3.660 50 10 JHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@H]1C(=O)N(CCc3ccc(F)cc3)C(=O)[C@H]12 ZINC000100369231 569758223 /nfs/dbraw/zinc/75/82/23/569758223.db2.gz JRMSIISGGKEVCG-RJGXRXQPSA-N 0 0 469.468 3.559 50 10 JHCARN CCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)OC21C(=O)c2ccccc2C1=O ZINC000100415689 569759667 /nfs/dbraw/zinc/75/96/67/569759667.db2.gz GRFMIDRYNOVTIM-VABKMULXSA-N 0 0 467.477 3.780 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccc([N+](=O)[O-])cc2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000100671324 569766418 /nfs/dbraw/zinc/76/64/18/569766418.db2.gz ATTNVRVIUGFYAF-FDFHNCONSA-N 0 0 482.448 3.598 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1C ZINC000101099798 569782539 /nfs/dbraw/zinc/78/25/39/569782539.db2.gz QXBFNCLYLHXWGK-ZRBLBEILSA-N 0 0 451.478 3.999 50 10 JHCARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000102654773 569815166 /nfs/dbraw/zinc/81/51/66/569815166.db2.gz MUTZECGPFVTAMP-YTFSRNRJSA-N 0 0 495.487 3.558 50 10 JHCARN CC(C)c1c(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cnn1-c1ccccn1 ZINC000040072814 569815630 /nfs/dbraw/zinc/81/56/30/569815630.db2.gz YYBMEBYGHOPJOE-UHFFFAOYSA-N 0 0 494.507 3.962 50 10 JHCARN CC(C)CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2NCCCn2ccnc2)SC1=S ZINC000102824193 569824116 /nfs/dbraw/zinc/82/41/16/569824116.db2.gz CHIQBNCJWKEMMD-NBVRZTHBSA-N 0 0 482.635 3.641 50 10 JHCARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@H](C(=O)NCc4cccc(F)c4)[C@@H]3C2)cc1 ZINC000104916256 569846846 /nfs/dbraw/zinc/84/68/46/569846846.db2.gz CJNMPBRFZNTKOV-RSXGOPAZSA-N 0 0 490.535 3.926 50 10 JHCARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@H](C(=O)NCCc4cccs4)[C@@H]3C2)cc1 ZINC000104920758 569847340 /nfs/dbraw/zinc/84/73/40/569847340.db2.gz XVYKJFNRYFBWMX-NOZRDPDXSA-N 0 0 492.601 3.891 50 10 JHCARN Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(C(=O)C(F)(F)F)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000230019209 570043625 /nfs/dbraw/zinc/04/36/25/570043625.db2.gz MUBLHLGGHQUFOB-BEFAXECRSA-N 0 0 455.502 3.544 50 10 JHCARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000239412569 570051752 /nfs/dbraw/zinc/05/17/52/570051752.db2.gz SWCYMEANQQCZJY-BDTNDASRSA-N 0 0 532.892 3.952 50 10 JHCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)NC[C@H]4CCCO4)[C@@H]3C2)cc1 ZINC000245280342 570061750 /nfs/dbraw/zinc/06/17/50/570061750.db2.gz NHKQAOAIELCKGW-GPXNEJASSA-N 0 0 489.538 3.877 50 10 JHCARN COC(=O)C[C@@H](c1ccc(SC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253413100 570098082 /nfs/dbraw/zinc/09/80/82/570098082.db2.gz TUDKPZMYOLYRJI-IBGZPJMESA-N 0 0 469.559 3.933 50 10 biogenic JHCARN COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)c1 ZINC000001105838 194025562 /nfs/dbraw/zinc/02/55/62/194025562.db2.gz LRGAGQXSEIRUFN-JCMHNJIXSA-N 0 0 487.585 3.716 50 10 JHCARN Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000001254477 194080351 /nfs/dbraw/zinc/08/03/51/194080351.db2.gz FFPCJDRNXYJOPQ-PDGQHHTCSA-N 0 0 466.588 3.988 50 10 JHCARN CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(c3ccccc3)CC2)SC1=S ZINC000001450036 194123358 /nfs/dbraw/zinc/12/33/58/194123358.db2.gz PXAJFDWRPYXBQB-SILNSSARSA-N 0 0 491.642 3.551 50 10 JHCARN CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000001778589 194138736 /nfs/dbraw/zinc/13/87/36/194138736.db2.gz SHXXOWPUXUVYPS-YVLHZVERSA-N 0 0 459.505 3.548 50 10 JHCARN COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3cc(Cl)ccc3O)C2=O)cc(OC)c1OC ZINC000001767108 194135346 /nfs/dbraw/zinc/13/53/46/194135346.db2.gz HWJLPBJFPGOKAC-CAOOACKPSA-N 0 0 494.978 3.911 50 10 JHCARN CCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(C)cc3)C2=O)SC1=S ZINC000001822464 194146349 /nfs/dbraw/zinc/14/63/49/194146349.db2.gz GLQRJMWHRAEWNS-VXPUYCOJSA-N 0 0 451.573 3.962 50 10 JHCARN CCCCN1c2ccc(Br)cc2/C(=C2/SC(=S)N(CCOC)C2=O)C1=O ZINC000002701139 194163904 /nfs/dbraw/zinc/16/39/04/194163904.db2.gz BGVXEZNIHOOCPM-PFONDFGASA-N 0 0 455.399 3.814 50 10 JHCARN Cc1cc(/C=C2\C(=O)N(C)C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000002968668 194186301 /nfs/dbraw/zinc/18/63/01/194186301.db2.gz IRTFMOXOTQTOIZ-UDWIEESQSA-N 0 0 459.527 3.996 50 10 JHCARN CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1 ZINC000004001726 194368480 /nfs/dbraw/zinc/36/84/80/194368480.db2.gz NJIZGLKLFKOZDT-UHFFFAOYSA-N 0 0 495.601 3.857 50 10 JHCARN COc1ccc(N2CCN(c3cc(NCCO)c4c5c3noc5-c3ccccc3C4=O)CC2)cc1 ZINC000009612275 194817222 /nfs/dbraw/zinc/81/72/22/194817222.db2.gz IUFKJRCQMDLZJB-UHFFFAOYSA-N 0 0 470.529 3.779 50 10 JHCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)CSc2nnnn2-c2cccc(Cl)c2)cc1 ZINC000012640301 195070196 /nfs/dbraw/zinc/07/01/96/195070196.db2.gz ZDTPSMMZNSSIQU-NRFANRHFSA-N 0 0 487.029 3.682 50 10 JHCARN C[C@H](OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)Nc1ccc(Cl)cn1 ZINC000021123834 195279952 /nfs/dbraw/zinc/27/99/52/195279952.db2.gz LTKKKLNRNIMYBU-NSHDSACASA-N 0 0 479.832 3.603 50 10 JHCARN O=C(C1=CN(c2ccc(Br)cc2)c2cc(F)ccc2S1(=O)=O)N1CCCC1 ZINC000021359508 195298738 /nfs/dbraw/zinc/29/87/38/195298738.db2.gz JFJAFTLTWTVXJM-UHFFFAOYSA-N 0 0 451.317 3.977 50 10 JHCARN CCC1=NN2C(=NC(=O)/C(=C\c3cccc(OS(=O)(=O)c4ccc(C)cc4)c3)C2=N)S1 ZINC000008492200 519849823 /nfs/dbraw/zinc/84/98/23/519849823.db2.gz AWHJXMWWXHQJBL-GAGNZYIBSA-N 0 0 454.533 3.792 50 10 JHCARN CCCCCOc1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC ZINC000013426875 520250648 /nfs/dbraw/zinc/25/06/48/520250648.db2.gz WDCWVHNMPSBQED-BRYHAGSVSA-N 0 0 455.623 3.653 50 10 JHCARN CCOc1cc(/C=C2/C(C)=NN(c3ccc(Br)cc3)C2=O)ccc1OCC(N)=O ZINC000013914240 520623536 /nfs/dbraw/zinc/62/35/36/520623536.db2.gz LHNNVOYGGJKNOR-YVLHZVERSA-N 0 0 458.312 3.518 50 10 JHCARN CCOc1cc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000020208269 520627044 /nfs/dbraw/zinc/62/70/44/520627044.db2.gz RHLAJBNHRIRBQR-CYPXAJCBSA-N 0 0 498.586 3.676 50 10 JHCARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OS(=O)(=O)c1ccc(OC)cc1 ZINC000016193432 520634901 /nfs/dbraw/zinc/63/49/01/520634901.db2.gz JRMSTLBICCWNIV-PDGQHHTCSA-N 0 0 465.574 3.693 50 10 JHCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C2=N)S1 ZINC000020208434 521629630 /nfs/dbraw/zinc/62/96/30/521629630.db2.gz RVCZTSQWCKMPRI-FZKGXIISSA-N 0 0 493.364 3.720 50 10 JHCARN COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc(OC)c1OC ZINC000013751092 521974738 /nfs/dbraw/zinc/97/47/38/521974738.db2.gz INKVRZBBTOWCCZ-YBEGLDIGSA-N 0 0 464.952 3.912 50 10 JHCARN COC(=O)c1ccc2c(c1)nc(N1CCN(c3ccc(OC)cc3)CC1)n(-c1ccc(F)cc1)c2=O ZINC000033300518 522183892 /nfs/dbraw/zinc/18/38/92/522183892.db2.gz CWBRQFRHEWAMBQ-UHFFFAOYSA-N 0 0 488.519 3.647 50 10 JHCARN CN(C)c1ccc(CNC(=O)c2ccc(CN3c4ccccc4C(=O)N4CCC[C@@H]4C3=O)cc2)cc1 ZINC000035459285 522202015 /nfs/dbraw/zinc/20/20/15/522202015.db2.gz IRWUVYRQMHTRKM-AREMUKBSSA-N 0 0 482.584 3.834 50 10 JHCARN CN(C)c1ccc(CNC(=O)c2cccc(CN3c4ccccc4C(=O)N4CCC[C@@H]4C3=O)c2)cc1 ZINC000035459453 522207006 /nfs/dbraw/zinc/20/70/06/522207006.db2.gz CXWVFJAPSHRVSA-AREMUKBSSA-N 0 0 482.584 3.834 50 10 JHCARN CN(C)c1ccc(CNC(=O)c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000033053219 522207172 /nfs/dbraw/zinc/20/71/72/522207172.db2.gz QNCXYAFAJCGNSH-UHFFFAOYSA-N 0 0 484.666 3.848 50 10 JHCARN COc1ccc(-c2ccc(/C=C3/SC(=S)N(CCCN4CCOCC4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000016694892 523127223 /nfs/dbraw/zinc/12/72/23/523127223.db2.gz UPNLOXOBALSPNE-XSFVSMFZSA-N 0 0 489.575 3.787 50 10 JHCARN COc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2C(C)C)cc1 ZINC000012512599 523256732 /nfs/dbraw/zinc/25/67/32/523256732.db2.gz KHQNUGJRKDHAQP-UHFFFAOYSA-N 0 0 481.622 3.984 50 10 JHCARN CN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(c3cccc(Cl)c3)CC2)SC1=S ZINC000033313615 523675436 /nfs/dbraw/zinc/67/54/36/523675436.db2.gz DNDZVBLASZGHOG-NBVRZTHBSA-N 0 0 498.033 3.506 50 10 JHCARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000046145115 524216608 /nfs/dbraw/zinc/21/66/08/524216608.db2.gz VLWOVSWMNZUEML-UHFFFAOYSA-N 0 0 451.592 3.986 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3ccc(Cn4c(=O)c5cccn5c5cccnc54)cc3)CC2)cc1 ZINC000021860078 524418516 /nfs/dbraw/zinc/41/85/16/524418516.db2.gz WZTXQBNJRLVNPE-UHFFFAOYSA-N 0 0 493.567 3.669 50 10 JHCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4cnn5c4nc(C)cc5C)ccc3C)CC2)cc1 ZINC000033298067 524428776 /nfs/dbraw/zinc/42/87/76/524428776.db2.gz UVHXREXSELRGEG-UHFFFAOYSA-N 0 0 491.617 3.841 50 10 JHCARN COc1ccc(N2CCN(c3nccnc3SCC(=O)Nc3cc(OC)ccc3OC)CC2)cc1 ZINC000033292922 524438236 /nfs/dbraw/zinc/43/82/36/524438236.db2.gz RZJHKJILMXDTRL-UHFFFAOYSA-N 0 0 495.605 3.560 50 10 JHCARN Cc1cc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(F)cc32)ccc1Br ZINC000049004054 525052425 /nfs/dbraw/zinc/05/24/25/525052425.db2.gz PRHRDSCPSWOBDP-UHFFFAOYSA-N 0 0 481.343 3.522 50 10 JHCARN C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)c1ccc(N2CCOCC2)cc1 ZINC000048367813 525165597 /nfs/dbraw/zinc/16/55/97/525165597.db2.gz SBWJQNZNMGNKNQ-CVDCTZTESA-N 0 0 463.603 3.803 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(C)C)C3=O)c(N3CCSCC3)nc12 ZINC000002276555 525454863 /nfs/dbraw/zinc/45/48/63/525454863.db2.gz KIHUSUQUOXZMOC-LGMDPLHJSA-N 0 0 474.677 3.803 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3C[C@H](C)C[C@H](C)C3)nc12 ZINC000026531690 525455222 /nfs/dbraw/zinc/45/52/22/525455222.db2.gz IKJZOSHZSFGXNE-NGUZXEMTSA-N 0 0 498.674 3.865 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]23)cc1 ZINC000018324206 525860505 /nfs/dbraw/zinc/86/05/05/525860505.db2.gz YOZRGPRGGUCZAB-FSSWDIPSSA-N 0 0 482.448 3.598 50 10 JHCARN Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c(C)n1-c1ccc2c(c1)CCC2 ZINC000008727740 526216177 /nfs/dbraw/zinc/21/61/77/526216177.db2.gz LFQQWKIRWHNIOK-GOSISDBHSA-N 0 0 498.674 3.664 50 10 JHCARN N=C1/C(=C\c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000020356344 526838387 /nfs/dbraw/zinc/83/83/87/526838387.db2.gz PAFHNMKCSOYMPS-HORDIMCOSA-N 0 0 476.518 3.846 50 10 JHCARN Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000001183365 553929670 /nfs/dbraw/zinc/92/96/70/553929670.db2.gz KGKMQGGZYZGXQX-HEHNFIMWSA-N 0 0 451.617 3.935 50 10 JHCARN CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)cc1 ZINC000002059934 554016414 /nfs/dbraw/zinc/01/64/14/554016414.db2.gz OCHNZTKAZKJPKH-QFVBLGFASA-N 0 0 496.032 3.908 50 10 JHCARN COc1ccc2c3ccc(OCC(=O)N4CC[C@]5(O)CCCC[C@@H]5C4)c(C)c3oc(=O)c2c1 ZINC000002109788 554049385 /nfs/dbraw/zinc/04/93/85/554049385.db2.gz WGRWGISHTMYQMW-WGDIFIGCSA-N 0 0 451.519 3.796 50 10 biogenic JHCARN CCOc1cc(C=C2C(=O)OC(C)(c3ccccc3)OC2=O)cc(I)c1O ZINC000002194802 554088645 /nfs/dbraw/zinc/08/86/45/554088645.db2.gz WNUBUEKLDGIIPN-UHFFFAOYSA-N 0 0 480.254 3.752 50 10 JHCARN NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1 ZINC000002286639 554133498 /nfs/dbraw/zinc/13/34/98/554133498.db2.gz BJOJDXPCULFANQ-UNOMPAQXSA-N 0 0 456.570 3.995 50 10 JHCARN Cc1ccc(CN2C(=O)/C(=C/c3c(=O)n4cc(C)ccc4nc3N3CCOCC3)SC2=S)cc1 ZINC000002671808 554279593 /nfs/dbraw/zinc/27/95/93/554279593.db2.gz WCIIVTRLZRSTTI-MOSHPQCFSA-N 0 0 492.626 3.549 50 10 JHCARN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 ZINC000003237268 554435244 /nfs/dbraw/zinc/43/52/44/554435244.db2.gz NMUGTUCAYOGWPW-UHFFFAOYSA-N 0 0 467.912 3.850 50 10 JHCARN CCNc1nc2nnc(SCC(=O)N(CC)c3cccc4ccccc43)n2c(NCC)n1 ZINC000003269357 554439719 /nfs/dbraw/zinc/43/97/19/554439719.db2.gz HFKWGNLRSXURJN-UHFFFAOYSA-N 0 0 450.572 3.681 50 10 JHCARN CCCCN1C(=O)C(=CNc2cc([N+](=O)[O-])ccc2OC)C(=O)N(CCc2ccccc2)C1=O ZINC000008431347 554584352 /nfs/dbraw/zinc/58/43/52/554584352.db2.gz BYXIGOYZLRCCKY-MNDPQUGUSA-N 0 0 466.494 3.733 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3C[C@H](C)C[C@H](C)C3)nc12 ZINC000008738673 554640390 /nfs/dbraw/zinc/64/03/90/554640390.db2.gz IKJZOSHZSFGXNE-UDZQSUQISA-N 0 0 498.674 3.865 50 10 JHCARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 ZINC000008747633 554650753 /nfs/dbraw/zinc/65/07/53/554650753.db2.gz ARHMYHPTTHQNAL-UHFFFAOYSA-N 0 0 459.518 3.519 50 10 JHCARN O=C(CN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O)N1CCN(c2ccccc2)CC1 ZINC000008757027 554659236 /nfs/dbraw/zinc/65/92/36/554659236.db2.gz AVLYZHRXEMCGMH-NKFKGCMQSA-N 0 0 476.602 3.672 50 10 JHCARN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000008819617 554705436 /nfs/dbraw/zinc/70/54/36/554705436.db2.gz XPZHHGLYXZYISC-WQRHYEAKSA-N 0 0 471.516 3.944 50 10 JHCARN CCOCCCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3ccccn3c2=O)SC1=S ZINC000008914769 554807840 /nfs/dbraw/zinc/80/78/40/554807840.db2.gz NKFDGGIKRZSLNZ-SDXDJHTJSA-N 0 0 490.651 3.549 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3=C(C)OCCS3)CC2)cc1 ZINC000009115093 554901900 /nfs/dbraw/zinc/90/19/00/554901900.db2.gz GDKZNRNQSGLJIG-UHFFFAOYSA-N 0 0 453.564 3.591 50 10 JHCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)c2C)cc1 ZINC000009127174 554922083 /nfs/dbraw/zinc/92/20/83/554922083.db2.gz SWUBUAIYBMYJJH-UHFFFAOYSA-N 0 0 451.523 3.660 50 10 JHCARN O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccc(F)c(F)c1F ZINC000009187122 554959587 /nfs/dbraw/zinc/95/95/87/554959587.db2.gz KUSLMJPTTURQSJ-GZTJUZNOSA-N 0 0 477.464 3.616 50 10 JHCARN CCN(CC)c1ccc(CN(C(=O)/C=C/c2ccc(OC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009282707 555052406 /nfs/dbraw/zinc/05/24/06/555052406.db2.gz ZQLZVGHQVGQUMS-WIJYMUHASA-N 0 0 456.608 3.771 50 10 JHCARN COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)[C@@H](C(=O)c2ccccn2)[C@@]12c1ccccc1NC2=O ZINC000009309714 555085049 /nfs/dbraw/zinc/08/50/49/555085049.db2.gz LZBVGPLDMASHQE-KALPRAJFSA-N 0 0 465.509 3.652 50 10 JHCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N1CCN(c2ccccc2)CC1 ZINC000009338319 555106172 /nfs/dbraw/zinc/10/61/72/555106172.db2.gz NPPJXBHURUFQPG-UHFFFAOYSA-N 0 0 464.591 3.782 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1cccc(F)c1 ZINC000009378904 555140804 /nfs/dbraw/zinc/14/08/04/555140804.db2.gz UYMBRZFTFMPZKQ-RUZDIDTESA-N 0 0 463.465 3.612 50 10 JHCARN Cn1c2c(c(-c3ccc(C(C)(C)C)cc3)n3c2[C@H](c2ccc(O)c(O)c2)OCC3)c(=O)n(C)c1=O ZINC000009429722 555197071 /nfs/dbraw/zinc/19/70/71/555197071.db2.gz NTOYHLJDGUHULI-DEOSSOPVSA-N 0 0 475.545 3.534 50 10 JHCARN CN(C)c1ccc(CN(C(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009457012 555226432 /nfs/dbraw/zinc/22/64/32/555226432.db2.gz LZUWCOVXTHCZCP-LMMKCTJWSA-N 0 0 459.439 3.860 50 10 JHCARN Cc1cc(O[C@H](C)C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)ccc1Cl ZINC000009463058 555232744 /nfs/dbraw/zinc/23/27/44/555232744.db2.gz SOTVNKZVFKRRCE-XLIONFOSSA-N 0 0 465.015 3.698 50 10 JHCARN CCCCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3ccccn3c2=O)SC1=S ZINC000009463120 555232985 /nfs/dbraw/zinc/23/29/85/555232985.db2.gz CIKKWTIGMWOAPB-VKAVYKQESA-N 0 0 460.625 3.923 50 10 JHCARN Cc1c(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000009487130 555262901 /nfs/dbraw/zinc/26/29/01/555262901.db2.gz ZXGDQOJRQLRPQQ-UHFFFAOYSA-N 0 0 456.590 3.901 50 10 JHCARN COc1ccc(N2CCN(c3nc(Nc4ccc(C)c(F)c4)nc(N4CCCC4)n3)CC2)cc1 ZINC000009490779 555266825 /nfs/dbraw/zinc/26/68/25/555266825.db2.gz PNMCLIJZHBLZDI-UHFFFAOYSA-N 0 0 463.561 3.998 50 10 JHCARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(N3CCOCC3)cc2)NC(=S)N1 ZINC000009539751 555331696 /nfs/dbraw/zinc/33/16/96/555331696.db2.gz LZEBIADGEIWIMN-HXUWFJFHSA-N 0 0 476.524 3.974 50 10 JHCARN CN1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000013146626 555346194 /nfs/dbraw/zinc/34/61/94/555346194.db2.gz UKKCOOAIIPKUHB-BAEUJYSMSA-N 0 0 486.622 3.758 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000009647285 555360918 /nfs/dbraw/zinc/36/09/18/555360918.db2.gz RLSDLUXXBOJVPQ-SANMLTNESA-N 0 0 477.492 3.654 50 10 JHCARN O=C1c2ccccc2-c2onc3c2c1c(NCCO)cc3N1CCN(c2ccc(F)cc2)CC1 ZINC000009612279 555444760 /nfs/dbraw/zinc/44/47/60/555444760.db2.gz RTEFEHZBKHBRBF-UHFFFAOYSA-N 0 0 458.493 3.909 50 10 JHCARN COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3cc(Cl)ccc3O)C2=O)cc(OC)c1OC ZINC000013606964 555531031 /nfs/dbraw/zinc/53/10/31/555531031.db2.gz HWJLPBJFPGOKAC-IUXPMGMMSA-N 0 0 494.978 3.911 50 10 JHCARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Cl)c1OCCOc1cccc(C)c1 ZINC000013895825 555643094 /nfs/dbraw/zinc/64/30/94/555643094.db2.gz IROPRLZQYGAFOO-UHFFFAOYSA-N 0 0 458.898 3.549 50 10 JHCARN Cc1ccccc1COc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1Cl ZINC000020206293 555697330 /nfs/dbraw/zinc/69/73/30/555697330.db2.gz AOPYPDYBQOITQY-WUVMMTAUSA-N 0 0 488.978 3.849 50 10 JHCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)C(=N)N21 ZINC000020206706 555697610 /nfs/dbraw/zinc/69/76/10/555697610.db2.gz KIGBCCYTYDMLMD-RMXFNUKNSA-N 0 0 488.978 3.930 50 10 JHCARN Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000020206437 555697655 /nfs/dbraw/zinc/69/76/55/555697655.db2.gz VNANWLHMYPNZBD-OOEDSJJISA-N 0 0 469.592 3.839 50 10 JHCARN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)C2=N)S1 ZINC000020207763 555699264 /nfs/dbraw/zinc/69/92/64/555699264.db2.gz FDLMHZLNCNZXSP-HSJXSQSUSA-N 0 0 474.951 3.540 50 10 JHCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cc(C)cc(C)c4)c3C)C2=N)S1 ZINC000020208583 555700672 /nfs/dbraw/zinc/70/06/72/555700672.db2.gz RRSBXUWFDROBOQ-ODXNEQJUSA-N 0 0 469.592 3.722 50 10 JHCARN CCc1ccc(OCCn2cccc2/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)cc1 ZINC000020356389 555786057 /nfs/dbraw/zinc/78/60/57/555786057.db2.gz PUULNIVBOSDXED-QFDSEOLMSA-N 0 0 462.579 3.802 50 10 JHCARN O=C(NC1=N[C@@H](c2ccc(Br)cc2)CC(=O)N1)c1ccc(Br)cc1 ZINC000020530798 555798145 /nfs/dbraw/zinc/79/81/45/555798145.db2.gz RBCJHGWNNPOZSM-CQSZACIVSA-N 0 0 451.118 3.559 50 10 JHCARN COc1ccccc1C(=O)Nc1cccc(N2CCC(N3CCN(C(=O)c4ccco4)CC3)CC2)c1 ZINC000015067038 555867083 /nfs/dbraw/zinc/86/70/83/555867083.db2.gz DJRYRTWMDCPBPW-UHFFFAOYSA-N 0 0 488.588 3.967 50 10 JHCARN CN(C)c1ccc([C@H](CNC(=O)COc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000022665521 555941808 /nfs/dbraw/zinc/94/18/08/555941808.db2.gz KKJSHMMAKPLTHJ-MHZLTWQESA-N 0 0 476.596 3.950 50 10 JHCARN O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000022917479 555970976 /nfs/dbraw/zinc/97/09/76/555970976.db2.gz ZHOSJPCOOJRPLY-UHFFFAOYSA-N 0 0 473.960 3.872 50 10 JHCARN Cc1ccc(-c2cnc(SCC(=O)NC[C@H]3CN(Cc4ccccc4)CCO3)n2C)cc1 ZINC000012506734 555991200 /nfs/dbraw/zinc/99/12/00/555991200.db2.gz GSACCFXCTFVDQH-QFIPXVFZSA-N 0 0 450.608 3.505 50 10 JHCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2)N2CCc3ccccc3C2)cc1 ZINC000016914778 556179310 /nfs/dbraw/zinc/17/93/10/556179310.db2.gz LXFIAYFMZDFTSY-RUZDIDTESA-N 0 0 453.583 3.970 50 10 JHCARN COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)c(OC)c1 ZINC000016914824 556179337 /nfs/dbraw/zinc/17/93/37/556179337.db2.gz LVXHYVGAHUASCI-RUZDIDTESA-N 0 0 495.645 3.848 50 10 JHCARN Cc1cc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c(C)n1-c1ccccc1F ZINC000026114669 556245484 /nfs/dbraw/zinc/24/54/84/556245484.db2.gz NFJSDMLMCCEWES-UHFFFAOYSA-N 0 0 461.584 3.878 50 10 JHCARN O=C(CN1CCN(c2ccccc2Cl)CC1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000013056721 556251628 /nfs/dbraw/zinc/25/16/28/556251628.db2.gz MSCZLAAYLAOXJL-UHFFFAOYSA-N 0 0 459.933 3.876 50 10 JHCARN CCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@@H](C)C2)SC1=S ZINC000026688427 556259626 /nfs/dbraw/zinc/25/96/26/556259626.db2.gz HIHHQDKHAWBOLQ-LLAMLJDKSA-N 0 0 472.636 3.618 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(NC3CCCC3)nc12 ZINC000027021129 556270906 /nfs/dbraw/zinc/27/09/06/556270906.db2.gz MJNZTQBZEPXGNV-UWCCDQBKSA-N 0 0 470.620 3.738 50 10 JHCARN COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1C)OC21C(=O)c2ccccc2C1=O ZINC000018046790 556279848 /nfs/dbraw/zinc/27/98/48/556279848.db2.gz VCSFDLJBNIZNML-VABKMULXSA-N 0 0 467.477 3.699 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccc(C)cc2)OC32C(=O)c3ccccc3C2=O)cc1OC ZINC000018102987 556288141 /nfs/dbraw/zinc/28/81/41/556288141.db2.gz UNNPNGIHDYOYIK-KMDXXIMOSA-N 0 0 497.503 3.707 50 10 JHCARN CN1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000035851615 563120807 /nfs/dbraw/zinc/12/08/07/563120807.db2.gz UKKCOOAIIPKUHB-PBXQCXKZSA-N 0 0 486.622 3.758 50 10 JHCARN CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000054360668 569590142 /nfs/dbraw/zinc/59/01/42/569590142.db2.gz IGKDYHXZUXAEFE-GRSHGNNSSA-N 0 0 467.547 3.527 50 10 JHCARN Cc1cc(C(=O)CSc2nn3c(nnc(C(C)(C)C)c3=O)s2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000008724461 569599725 /nfs/dbraw/zinc/59/97/25/569599725.db2.gz 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CCc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)s1 ZINC000002987821 194195824 /nfs/dbraw/zinc/19/58/24/194195824.db2.gz WCUFWMZXVQAJKS-PTNGSMBKSA-N 0 0 478.621 3.738 50 10 JHCARN COc1ccc(N2CCN(C(=S)Nc3ccc4nc5n(c(=O)c4c3)CCCCC5)CC2)cc1 ZINC000003645950 194348541 /nfs/dbraw/zinc/34/85/41/194348541.db2.gz KXDGXXAPMONETN-UHFFFAOYSA-N 0 0 463.607 3.651 50 10 JHCARN COc1cccc(N2C(=O)[C@H]3[C@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1 ZINC000004010482 194369265 /nfs/dbraw/zinc/36/92/65/194369265.db2.gz ITCQMQJPRGFTLU-VJBWXMMDSA-N 0 0 467.477 3.699 50 10 JHCARN Cc1ccc2nc(N3C[C@H](C)C[C@H](C)C3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000009360518 194712884 /nfs/dbraw/zinc/71/28/84/194712884.db2.gz OOSUKMUSNAOKAI-FBHORADZSA-N 0 0 498.674 3.865 50 10 JHCARN Cc1cc(C(=O)COC(=O)CSc2nc(C)cc(C)n2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000009635508 194838651 /nfs/dbraw/zinc/83/86/51/194838651.db2.gz QRBDJAIWBPFBGL-UHFFFAOYSA-N 0 0 467.547 3.790 50 10 JHCARN 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CCCn1c(CCC(=O)N[C@H](C)c2ccccc2O)nc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000012520497 521628332 /nfs/dbraw/zinc/62/83/32/521628332.db2.gz GNIROCXJAPQHNJ-GOSISDBHSA-N 0 0 484.622 3.746 50 10 JHCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OCc4ccccc4C)c(OC)c3)C2=N)S1 ZINC000020208388 521629753 /nfs/dbraw/zinc/62/97/53/521629753.db2.gz OWRVJEUWPMOQRI-PUYZJMEQSA-N 0 0 498.586 3.594 50 10 JHCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000016455422 521934771 /nfs/dbraw/zinc/93/47/71/521934771.db2.gz ZXKCBHNXDORLPY-SANMLTNESA-N 0 0 477.492 3.670 50 10 JHCARN COc1cc(/C=C2\C(=O)N=C3SC=CN3C2=N)ccc1OCCOc1ccc(NC(C)=O)cc1 ZINC000013574543 521959980 /nfs/dbraw/zinc/95/99/80/521959980.db2.gz LTUIFKAKEFTWBL-HRXHUYTNSA-N 0 0 478.530 3.888 50 10 JHCARN COC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccc(CNS(=O)(=O)c2ccc(C)cc2)o1 ZINC000033333052 522870651 /nfs/dbraw/zinc/87/06/51/522870651.db2.gz UMIRBTGYOATTSN-HAHDFKILSA-N 0 0 492.553 3.944 50 10 JHCARN 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ZINC000026840765 556264145 /nfs/dbraw/zinc/26/41/45/556264145.db2.gz UDHBSCIZUSNPPL-FOWTUZBSSA-N 0 0 473.963 3.988 50 10 JHCARN CCCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000026841928 556264421 /nfs/dbraw/zinc/26/44/21/556264421.db2.gz DRSYHCVONZFUMM-GRSHGNNSSA-N 0 0 494.598 3.955 50 10 JHCARN Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2c(C)cc(C)cc2C)c(C)n1-c1cccc(F)c1 ZINC000013074208 556274896 /nfs/dbraw/zinc/27/48/96/556274896.db2.gz KISFZRMIKFNYJX-UHFFFAOYSA-N 0 0 486.565 3.863 50 10 JHCARN COc1ccc(C=C2SC(=S)N(CC(=O)Nc3ccc(C(C)=O)cc3)C2=O)cc1OC ZINC000027530606 556290990 /nfs/dbraw/zinc/29/09/90/556290990.db2.gz BSBOHWDNFHMEFF-YBFXNURJSA-N 0 0 456.545 3.746 50 10 JHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000018143838 556293680 /nfs/dbraw/zinc/29/36/80/556293680.db2.gz SDJUDUGVJCRDCE-FSSWDIPSSA-N 0 0 455.441 3.516 50 10 JHCARN CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccc(F)cc2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000018181128 556299417 /nfs/dbraw/zinc/29/94/17/556299417.db2.gz CZZJCQPLINEEBE-RJGXRXQPSA-N 0 0 485.467 3.920 50 10 JHCARN Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]32)cc1 ZINC000018276149 556318331 /nfs/dbraw/zinc/31/83/31/556318331.db2.gz GRCNEYWMYYTEJQ-BHIFYINESA-N 0 0 482.448 3.598 50 10 JHCARN Cc1cc(C(=O)COC(=O)C2CCN(c3ccc(C(N)=O)cn3)CC2)c(C)n1-c1ccc(Cl)cc1 ZINC000032873898 556518912 /nfs/dbraw/zinc/51/89/12/556518912.db2.gz JDAMNQUNCOHTFM-UHFFFAOYSA-N 0 0 494.979 3.884 50 10 JHCARN CCOC(=O)COc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000008722500 569599106 /nfs/dbraw/zinc/59/91/06/569599106.db2.gz QPFJJCMNZMKQTK-WOJGMQOQSA-N 0 0 474.516 3.951 50 10 JHCARN CN(C)c1ccc(CNC(=O)CSc2nnc(C(=O)Nc3cccc(Cl)c3)s2)cc1 ZINC000033011923 569617307 /nfs/dbraw/zinc/61/73/07/569617307.db2.gz KDMKAPCXBVOIRZ-UHFFFAOYSA-N 0 0 462.000 3.918 50 10 JHCARN Cc1ccc(-n2cc3c(n2)ncnc3N2CCC[C@@H](C(=O)NCc3ccc(N(C)C)cc3)C2)cc1 ZINC000033273807 569622018 /nfs/dbraw/zinc/62/20/18/569622018.db2.gz JTCXGNDBLCQMPC-OAQYLSRUSA-N 0 0 469.593 3.723 50 10 JHCARN CCCCN1C(=O)/C(=C\c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S ZINC000033436265 569626345 /nfs/dbraw/zinc/62/63/45/569626345.db2.gz QSOCMWYILJCGOW-YSKWHIJTSA-N 0 0 458.609 3.595 50 10 JHCARN COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cc(-c4onc(C)c4C)ccc3C)CC2)cc1 ZINC000064867287 569639921 /nfs/dbraw/zinc/63/99/21/569639921.db2.gz WOTJJBFJANMBEV-UHFFFAOYSA-N 0 0 497.617 3.788 50 10 JHCARN CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2NCCCn2ccnc2)SC1=S ZINC000034890916 569669264 /nfs/dbraw/zinc/66/92/64/569669264.db2.gz YIWBXRFAAPBTJM-HZGBGQKMSA-N 0 0 482.635 3.701 50 10 JHCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OC)c(OC)c1)C[C@H](c1ccccc1O)N2 ZINC000065297890 569670773 /nfs/dbraw/zinc/67/07/73/569670773.db2.gz XBDZVEOHYZDOPW-HXUWFJFHSA-N 0 0 453.539 3.882 50 10 biogenic JHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3C[C@H](C)C[C@H](C)C3)nc12 ZINC000035074414 569674266 /nfs/dbraw/zinc/67/42/66/569674266.db2.gz IKJZOSHZSFGXNE-FPEMQRHVSA-N 0 0 498.674 3.865 50 10 JHCARN COc1ccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)CC2)cc1 ZINC000067262281 569682915 /nfs/dbraw/zinc/68/29/15/569682915.db2.gz DHTGAHZUCZKBCB-UHFFFAOYSA-N 0 0 485.588 3.527 50 10 JHCARN CN(C)c1ccc(CNC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000035559244 569703712 /nfs/dbraw/zinc/70/37/12/569703712.db2.gz KVHAZXMEEYPNIJ-VWLOTQADSA-N 0 0 481.593 3.886 50 10 JHCARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)cc1 ZINC000085654524 569714661 /nfs/dbraw/zinc/71/46/61/569714661.db2.gz XBRNMWVNIPCULN-UHFFFAOYSA-N 0 0 471.536 3.742 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(F)cc1)C(=O)CC(C)(C)C ZINC000035962226 569737598 /nfs/dbraw/zinc/73/75/98/569737598.db2.gz FPPCUODLAJJAPS-JOCHJYFZSA-N 0 0 456.562 3.753 50 10 JHCARN O=C1C=C2OC(=O)C[C@@H](c3ccc4nccnc4c3)C2=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12 ZINC000096222525 569739650 /nfs/dbraw/zinc/73/96/50/569739650.db2.gz ZJLZWMJTRBEUEV-ZDUSSCGKSA-N 0 0 484.420 3.667 50 10 biogenic JHCARN CCN(CC)c1ccc(CN(CCOC)C(=O)Nc2ccccc2OC)c(OS(=O)(=O)CC)c1 ZINC000036009275 569747996 /nfs/dbraw/zinc/74/79/96/569747996.db2.gz XTULJJSMUJLGJM-UHFFFAOYSA-N 0 0 493.626 3.950 50 10 JHCARN CCN(CC)c1ccc(CN(CCOC)C(=O)c2ccccc2F)c(OS(=O)(=O)CC)c1 ZINC000036009403 569748014 /nfs/dbraw/zinc/74/80/14/569748014.db2.gz GPHBCYKJBLNUGW-UHFFFAOYSA-N 0 0 466.575 3.689 50 10 JHCARN O=C(NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)c1cc(Cl)ccc1F ZINC000098002892 569749423 /nfs/dbraw/zinc/74/94/23/569749423.db2.gz FHRMWEPTXVBKKL-IUXPMGMMSA-N 0 0 464.927 3.839 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]23)cc1 ZINC000100414510 569759506 /nfs/dbraw/zinc/75/95/06/569759506.db2.gz YOZRGPRGGUCZAB-FKBYEOEOSA-N 0 0 482.448 3.598 50 10 JHCARN Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2)OC32C(=O)c3ccccc3C2=O)c1 ZINC000100414113 569759513 /nfs/dbraw/zinc/75/95/13/569759513.db2.gz OXWAYTVUQVHMGL-RJGXRXQPSA-N 0 0 451.478 3.999 50 10 JHCARN CCOc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 ZINC000100692322 569766998 /nfs/dbraw/zinc/76/69/98/569766998.db2.gz UMLULVIXRRRYMS-VJBWXMMDSA-N 0 0 467.477 3.780 50 10 JHCARN Cc1cccc(-c2c3c(c4n2-c2ccccc2N[C@@H]4c2ccc(O)cc2O)n(C)c(=O)n(C)c3=O)c1 ZINC000036360611 569772748 /nfs/dbraw/zinc/77/27/48/569772748.db2.gz ITOACZDZMFSJQX-HSZRJFAPSA-N 0 0 480.524 3.929 50 10 JHCARN CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)c1 ZINC000036683817 569779869 /nfs/dbraw/zinc/77/98/69/569779869.db2.gz UQPMOAQJAMISLC-MHZLTWQESA-N 0 0 499.615 3.565 50 10 JHCARN CC(=O)Nc1cccc(NC=C2C(=O)N(c3ccc(I)cc3)N=C2C)c1 ZINC000101128539 569783862 /nfs/dbraw/zinc/78/38/62/569783862.db2.gz VLLRRDWGXPYGJE-WOJGMQOQSA-N 0 0 460.275 3.968 50 10 JHCARN CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N([C@H](C)CC)C1=O ZINC000039729223 569811109 /nfs/dbraw/zinc/81/11/09/569811109.db2.gz NXMWDIAMHSUDBC-OVGFGYAMSA-N 0 0 460.625 3.841 50 10 JHCARN C[N@@H+]1C[C@H](c2ccccc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000169690435 569871351 /nfs/dbraw/zinc/87/13/51/569871351.db2.gz WNNPRGGVTYMKOL-BTZRARBUSA-N 0 0 475.595 3.956 50 10 JHCARN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNNc1nc2ccc(Br)cc2c(=O)[nH]1 ZINC000223209186 569903575 /nfs/dbraw/zinc/90/35/75/569903575.db2.gz NCAPAIWMDIYSBS-OQLLNIDSSA-N 0 0 473.718 3.562 50 10 JHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Br)cc1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@@H]12 ZINC000253577663 570103880 /nfs/dbraw/zinc/10/38/80/570103880.db2.gz XIBYKSHWZINEJT-XUVXKRRUSA-N 0 0 494.341 3.882 50 10 JHCARN COc1ccc(N2CCN(C(=O)CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000000637909 193867560 /nfs/dbraw/zinc/86/75/60/193867560.db2.gz CIGKSVLGIYAMRM-UHFFFAOYSA-N 0 0 493.629 3.856 50 10 JHCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 ZINC000001198654 194068300 /nfs/dbraw/zinc/06/83/00/194068300.db2.gz GNPZZTNPQDKJIM-UHFFFAOYSA-N 0 0 462.281 3.691 50 10 JHCARN Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2c2ccc(N(C)C)cc2)cc1 ZINC000001192188 194066170 /nfs/dbraw/zinc/06/61/70/194066170.db2.gz QFRNOWHNWPEGBQ-UHFFFAOYSA-N 0 0 499.658 3.763 50 10 JHCARN COCCN1C(=O)/C(=C\c2c(NCCc3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000001826491 194147072 /nfs/dbraw/zinc/14/70/72/194147072.db2.gz FQXSWHOVAFLFRN-XDJHFCHBSA-N 0 0 480.615 3.505 50 10 JHCARN Cc1cccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)C2=O)c1 ZINC000001832456 194148202 /nfs/dbraw/zinc/14/82/02/194148202.db2.gz YWDQBNALHQJMLS-NFFVOIMASA-N 0 0 493.610 3.731 50 10 JHCARN Cc1c(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001907871 194155054 /nfs/dbraw/zinc/15/50/54/194155054.db2.gz LFFLWHREPHFCHN-RGEXLXHISA-N 0 0 450.589 3.956 50 10 JHCARN CCN1c2ccccc2/C(=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)C1=O ZINC000002279720 194159100 /nfs/dbraw/zinc/15/91/00/194159100.db2.gz MNMIQJDTZORRKD-ZZEZOPTASA-N 0 0 476.583 3.627 50 10 JHCARN O=c1cc(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c2cc(O)c(O)cc2o1 ZINC000003298220 194271495 /nfs/dbraw/zinc/27/14/95/194271495.db2.gz NDPICXNSWSPVRV-CYBMUJFWSA-N 0 0 457.533 3.996 50 10 JHCARN COc1ccc(N2CCN(C(=O)C[C@H](NC(N)=O)c3cccc(Oc4ccccc4)c3)CC2)cc1 ZINC000004057991 194373460 /nfs/dbraw/zinc/37/34/60/194373460.db2.gz GQVAZRPTIDECAW-VWLOTQADSA-N 0 0 474.561 3.936 50 10 JHCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)CSc2nncn2-c2ccccc2)cc1 ZINC000012633100 195065141 /nfs/dbraw/zinc/06/51/41/195065141.db2.gz AABGDSHWHCADHA-QFIPXVFZSA-N 0 0 451.596 3.633 50 10 JHCARN COc1ccc(N2CCN(C(=O)CCNC(=O)N3CCc4c5cc(Cl)ccc5[nH]c4C3)CC2)cc1 ZINC000020719964 195206237 /nfs/dbraw/zinc/20/62/37/195206237.db2.gz HYJMDHUSYKNEKE-UHFFFAOYSA-N 0 0 496.011 3.637 50 10 JHCARN COc1ccc(N2CCN(CCNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)CC2)cc1 ZINC000020941439 195255692 /nfs/dbraw/zinc/25/56/92/195255692.db2.gz XNTSDCKGEVQOFE-UHFFFAOYSA-N 0 0 477.609 3.610 50 10 JHCARN Cc1cc(C(=O)COC(=O)CCc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccc(Cl)cc1 ZINC000021481867 195302795 /nfs/dbraw/zinc/30/27/95/195302795.db2.gz MPRZTLJTYZUQFM-UHFFFAOYSA-N 0 0 474.966 3.754 50 10 JHCARN Cc1ccc2nc(COC(=O)c3ccc4c(c3Cl)C(=O)c3ccccc3C4=O)cc(=O)n2c1 ZINC000021942081 195339301 /nfs/dbraw/zinc/33/93/01/195339301.db2.gz XTDVQDJRXDCTML-UHFFFAOYSA-N 0 0 458.857 3.789 50 10 JHCARN CC(=O)N1c2ccc(N=NNc3ccc4c(c3)N(C(C)=O)[C@@H](C)CC(=O)N4)cc2NC(=O)C[C@@H]1C ZINC000036489957 519638799 /nfs/dbraw/zinc/63/87/99/519638799.db2.gz NWOLDKRVJJVOTB-KBPBESRZSA-N 0 0 477.525 3.965 50 10 JHCARN CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CC(C)C)C1=O ZINC000033364234 519898168 /nfs/dbraw/zinc/89/81/68/519898168.db2.gz CQBNDRLFPWNOQE-SFQUDFHCSA-N 0 0 460.625 3.699 50 10 JHCARN CCOC(=O)c1sc(N2N=C(C)/C(=C\c3cc4c(cc3Br)OCO4)C2=O)nc1C ZINC000009295994 521612105 /nfs/dbraw/zinc/61/21/05/521612105.db2.gz REUXYMTZSFSTBN-LFYBBSHMSA-N 0 0 478.324 3.926 50 10 JHCARN CCCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3ccccn3c2=O)SC1=S ZINC000016734279 521697710 /nfs/dbraw/zinc/69/77/10/521697710.db2.gz ZVQWMYZOKUEFAH-WQRHYEAKSA-N 0 0 480.571 3.647 50 10 JHCARN CCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3C)C2=O)SC1=S ZINC000016805521 521698435 /nfs/dbraw/zinc/69/84/35/521698435.db2.gz QIQYGQKZZRLNHQ-VXPUYCOJSA-N 0 0 451.573 3.962 50 10 JHCARN CCOCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000013645313 521705378 /nfs/dbraw/zinc/70/53/78/521705378.db2.gz FFOALXMQEAQQJL-FUEBIDMXSA-N 0 0 486.663 3.805 50 10 JHCARN COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)cc(Br)c1OC(=O)c1cccs1 ZINC000016265646 521956853 /nfs/dbraw/zinc/95/68/53/521956853.db2.gz QUQAHGRXRSKPSQ-PVWVFUOQSA-N 0 0 491.348 3.987 50 10 JHCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S ZINC000016700881 522106921 /nfs/dbraw/zinc/10/69/21/522106921.db2.gz XHEGALNPEGEXHT-FNBYNPPRSA-N 0 0 458.609 3.594 50 10 JHCARN CN(C)c1ccc(CNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1 ZINC000023080954 522202304 /nfs/dbraw/zinc/20/23/04/522202304.db2.gz 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3.838 50 10 JHCARN COc1ccc(N2CCN(c3nccnc3SCC(=O)NCCC3=CCCCC3)CC2)cc1 ZINC000033292956 524438781 /nfs/dbraw/zinc/43/87/81/524438781.db2.gz HAZSGBJZJOEUSM-UHFFFAOYSA-N 0 0 467.639 3.911 50 10 JHCARN Cc1ccc(CNc2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000033441495 524622199 /nfs/dbraw/zinc/62/21/99/524622199.db2.gz UKPDDICJMNGXBH-ACRNLXFHSA-N 0 0 492.626 3.995 50 10 JHCARN Cc1cccc(Oc2nccnc2N2CCC(C(=O)NCc3ccc(N4CCOCC4)cc3)CC2)c1 ZINC000033288295 524790986 /nfs/dbraw/zinc/79/09/86/524790986.db2.gz MUPWNACTDCDANL-UHFFFAOYSA-N 0 0 487.604 3.947 50 10 JHCARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cn(Cc4ccc(Cl)cc4)c4ccccc34)C(=N)N21 ZINC000020205890 525099019 /nfs/dbraw/zinc/09/90/19/525099019.db2.gz RAPWPULBUREMST-FPYYEXTBSA-N 0 0 497.989 3.964 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12 ZINC000027016475 525456038 /nfs/dbraw/zinc/45/60/38/525456038.db2.gz VVJABWDNAGICIY-QVDZNFLWSA-N 0 0 496.614 3.611 50 10 JHCARN COc1cccc(/C=C2\SC(=S)N(CCC(=O)N3CCN(c4ccccc4)CC3)C2=O)c1 ZINC000016695910 525769428 /nfs/dbraw/zinc/76/94/28/525769428.db2.gz UGGMNWHHUWUJHD-FXBPSFAMSA-N 0 0 467.616 3.635 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]23)cc1 ZINC000017888759 525860640 /nfs/dbraw/zinc/86/06/40/525860640.db2.gz BENQTCPXQNJRAZ-FKBYEOEOSA-N 0 0 455.441 3.829 50 10 JHCARN O=C(C(=O)c1cccc(I)c1)c1cccc(I)c1 ZINC000016667073 527666972 /nfs/dbraw/zinc/66/69/72/527666972.db2.gz IEFVAMUHFNGISH-UHFFFAOYSA-N 0 0 462.024 3.961 50 10 JHCARN COc1ccc(-c2c3c(c4n2-c2ccccc2N[C@@H]4c2ccc(O)cc2O)n(C)c(=O)n(C)c3=O)cc1 ZINC000008587543 554601618 /nfs/dbraw/zinc/60/16/18/554601618.db2.gz SOMBHLHHBAFCMC-HSZRJFAPSA-N 0 0 496.523 3.630 50 10 JHCARN COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(OC)cc2)C1=O ZINC000008769023 554669618 /nfs/dbraw/zinc/66/96/18/554669618.db2.gz CWJWPXKNKVRJES-RGEXLXHISA-N 0 0 496.614 3.553 50 10 JHCARN Cc1cc(/C=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000008777654 554674989 /nfs/dbraw/zinc/67/49/89/554674989.db2.gz WNPKGIKNZHUNFG-XYGWBWBKSA-N 0 0 491.613 3.940 50 10 JHCARN CCCCN1C(=O)/C(=C/c2c(NCCCOCC)nc3c(C)cccn3c2=O)SC1=S ZINC000008859447 554755975 /nfs/dbraw/zinc/75/59/75/554755975.db2.gz NSMOKPGRFRPEFT-VKAVYKQESA-N 0 0 460.625 3.843 50 10 JHCARN COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(Br)c1O ZINC000009096109 554894614 /nfs/dbraw/zinc/89/46/14/554894614.db2.gz SLUAVZDUTJGYGK-NTEUORMPSA-N 0 0 465.350 3.710 50 10 JHCARN COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc(OC)c1O ZINC000009235409 555009545 /nfs/dbraw/zinc/00/95/45/555009545.db2.gz FCOUOTRZKDDTLF-CXUHLZMHSA-N 0 0 464.952 3.917 50 10 JHCARN CCCCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C(=O)NC1=S ZINC000009339731 555108319 /nfs/dbraw/zinc/10/83/19/555108319.db2.gz DQHAKPJQMQCGEW-STZFKDTASA-N 0 0 481.574 3.659 50 10 JHCARN O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)SC1=Cc1c[nH]nc1-c1ccccc1 ZINC000009411180 555178482 /nfs/dbraw/zinc/17/84/82/555178482.db2.gz ZOYLFZCOQUIFQZ-ZHZULCJRSA-N 0 0 460.519 3.777 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@@H](CCc3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009471113 555254568 /nfs/dbraw/zinc/25/45/68/555254568.db2.gz XLPKABMTOSMYDO-NRFANRHFSA-N 0 0 459.502 3.559 50 10 JHCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CCS(=O)(=O)c3ccc(C)cc3)c2C)cc1 ZINC000009670728 555388056 /nfs/dbraw/zinc/38/80/56/555388056.db2.gz OQANDXCWNBGLCE-UHFFFAOYSA-N 0 0 497.569 3.779 50 10 JHCARN COCCCN1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000013403753 555396354 /nfs/dbraw/zinc/39/63/54/555396354.db2.gz ORXJVERCYIQMLV-SILNSSARSA-N 0 0 494.642 3.895 50 10 JHCARN COc1ccc(N[C@H](C)C(=O)c2cc(C)n(-c3ccccc3)c2C)cc1S(=O)(=O)N1CCOCC1 ZINC000009745475 555476702 /nfs/dbraw/zinc/47/67/02/555476702.db2.gz MPOOXOUZTYBMDP-LJQANCHMSA-N 0 0 497.617 3.807 50 10 JHCARN COc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]32)cc1 ZINC000013614769 555535672 /nfs/dbraw/zinc/53/56/72/555535672.db2.gz WFLWOVGGJGLYIB-BHIFYINESA-N 0 0 471.440 3.529 50 10 JHCARN COc1cc(SC)ccc1C(=O)OCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009982394 555582192 /nfs/dbraw/zinc/58/21/92/555582192.db2.gz DYWDKLZYPNMZBC-UHFFFAOYSA-N 0 0 461.495 3.988 50 10 JHCARN COc1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2cccs2)c1O ZINC000010233936 555658915 /nfs/dbraw/zinc/65/89/15/555658915.db2.gz LFNUWAIDFHDDQM-SFHVURJKSA-N 0 0 471.560 3.825 50 10 JHCARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCc1cccc(C)c1 ZINC000020205997 555697027 /nfs/dbraw/zinc/69/70/27/555697027.db2.gz KUBRDRXTWZKZNT-GQZSXMDHSA-N 0 0 498.586 3.594 50 10 JHCARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)C(=N)N21 ZINC000020205840 555697067 /nfs/dbraw/zinc/69/70/67/555697067.db2.gz MBZAZXVDGLLTFC-QNPDVEALSA-N 0 0 474.951 3.540 50 10 JHCARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCc1ccc(C)cc1 ZINC000020206002 555697086 /nfs/dbraw/zinc/69/70/86/555697086.db2.gz SJPXDPWVPUGUHF-GQZSXMDHSA-N 0 0 498.586 3.594 50 10 JHCARN CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4)cc3)C(=N)N21 ZINC000020207171 555698412 /nfs/dbraw/zinc/69/84/12/555698412.db2.gz XNCQFUGXJAKJGF-FBIWUZAXSA-N 0 0 498.586 3.544 50 10 JHCARN CCc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(S(=O)(=O)CC)SC4=NC3=O)c2C)cc1 ZINC000020208326 555700474 /nfs/dbraw/zinc/70/04/74/555700474.db2.gz GDYXETSOSXAYPB-VKGGKSIRSA-N 0 0 469.592 3.668 50 10 JHCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)C2=N)S1 ZINC000020208384 555700497 /nfs/dbraw/zinc/70/04/97/555700497.db2.gz LJVINPPPMLMJBT-AQECLBTLSA-N 0 0 488.978 3.930 50 10 JHCARN CN(CCCC(=O)Nc1ccccc1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000010383425 555702546 /nfs/dbraw/zinc/70/25/46/555702546.db2.gz AFELWJVXOFZPEM-UHFFFAOYSA-N 0 0 462.527 3.501 50 10 JHCARN COc1ccc(N2CCN(C(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c([N+](=O)[O-])c1 ZINC000014269053 555757676 /nfs/dbraw/zinc/75/76/76/555757676.db2.gz RITVBRNDKQZRND-UHFFFAOYSA-N 0 0 472.611 3.733 50 10 JHCARN N=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(N3CCCCC3)=NN21 ZINC000020356470 555786274 /nfs/dbraw/zinc/78/62/74/555786274.db2.gz WPHNHKBVXVPUTJ-ISFDWQSPSA-N 0 0 450.480 3.917 50 10 JHCARN Cc1cccc(OCCn2cccc2/C=C2\C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)c1 ZINC000020356550 555786645 /nfs/dbraw/zinc/78/66/45/555786645.db2.gz LHLGPTQOEJGRQM-QFDSEOLMSA-N 0 0 462.579 3.938 50 10 JHCARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000020356678 555787160 /nfs/dbraw/zinc/78/71/60/555787160.db2.gz XDKSIXOVKUYYMS-NHOPXOSBSA-N 0 0 462.579 3.620 50 10 JHCARN COc1ccc(-c2coc3c(ccc([O-])c3C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2=O)cc1 ZINC000011865361 555839923 /nfs/dbraw/zinc/83/99/23/555839923.db2.gz WKQHKMRCOFAVLC-MJGOQNOKSA-N 0 0 470.525 3.955 50 10 biogenic JHCARN COc1ccc(N2C(=O)CN(c3ccc(OC)cc3OC)C(=O)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000015413096 555905077 /nfs/dbraw/zinc/90/50/77/555905077.db2.gz NCEQXAPGSDWGJL-SANMLTNESA-N 0 0 475.545 3.900 50 10 JHCARN COc1ccc(N2CCN(C(=O)C3CCN(c4ccc(-c5cccs5)nn4)CC3)CC2)cc1 ZINC000015734828 555980708 /nfs/dbraw/zinc/98/07/08/555980708.db2.gz FDNRMOTXEWYIAX-UHFFFAOYSA-N 0 0 463.607 3.779 50 10 JHCARN O=C(Oc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1)c1ccc(Br)cc1 ZINC000015856362 556024302 /nfs/dbraw/zinc/02/43/02/556024302.db2.gz TUEZYLBQIKJPNP-AQTBWJFISA-N 0 0 473.348 3.971 50 10 JHCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CSc2nnc(-c3ccccc3F)n2C)cc1 ZINC000012552596 556036028 /nfs/dbraw/zinc/03/60/28/556036028.db2.gz FZBCPONMRYYDMR-HXUWFJFHSA-N 0 0 483.613 3.987 50 10 JHCARN CN(C)c1ccc(CNC(=O)C2CCN(C(=O)c3ccc4c(c3)nnn4C3CCCC3)CC2)cc1 ZINC000015863286 556037321 /nfs/dbraw/zinc/03/73/21/556037321.db2.gz YXWTXXXKYYQIAW-UHFFFAOYSA-N 0 0 474.609 3.781 50 10 JHCARN COc1cc2c(cc1NCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)oc1ccccc12 ZINC000012563609 556058517 /nfs/dbraw/zinc/05/85/17/556058517.db2.gz LRDZJOPUYZLXDT-UHFFFAOYSA-N 0 0 453.520 3.896 50 10 JHCARN CCOc1ccccc1N1CC[NH+](Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000023956313 556104938 /nfs/dbraw/zinc/10/49/38/556104938.db2.gz LQGYRQQXQKGGCB-UHFFFAOYSA-N 0 0 475.589 3.739 50 10 JHCARN COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)c4ccccc4Br)CC3)c2c1 ZINC000024574267 556136751 /nfs/dbraw/zinc/13/67/51/556136751.db2.gz ABSMQTZQTDJZIH-UHFFFAOYSA-N 0 0 491.407 3.823 50 10 JHCARN COc1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)CC2)cc1 ZINC000025480655 556217923 /nfs/dbraw/zinc/21/79/23/556217923.db2.gz GPQCVTCZWFPIQP-RUZDIDTESA-N 0 0 457.530 3.942 50 10 JHCARN Cc1cc(C(=O)COC(=O)CCc2ccccc2Cl)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000013037990 556234083 /nfs/dbraw/zinc/23/40/83/556234083.db2.gz IQDUWBKXYFXADC-UHFFFAOYSA-N 0 0 474.966 3.754 50 10 JHCARN CCC(=O)NCCc1c(C=C2C(=O)NC(=S)N(CCc3ccccc3)C2=O)[nH]c2ccccc21 ZINC000017251100 556247872 /nfs/dbraw/zinc/24/78/72/556247872.db2.gz BNOWOAZFMFGBNH-SILNSSARSA-N 0 0 474.586 3.946 50 10 biogenic JHCARN COc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 ZINC000018107125 556288549 /nfs/dbraw/zinc/28/85/49/556288549.db2.gz WCCKDZFDMXUZSR-VJBWXMMDSA-N 0 0 467.477 3.699 50 10 JHCARN COc1ccc(N2CCN(C(=O)COC(=O)C3C[C@H]4CCC[C@@H](C3)C43SCCS3)CC2)cc1 ZINC000013098687 556298028 /nfs/dbraw/zinc/29/80/28/556298028.db2.gz VTDGZEXTYADNJO-IHWFROFDSA-N 0 0 490.691 3.890 50 10 JHCARN O=C(Nc1ccccc1)[C@H]1CCC[N@@H+](Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)C1 ZINC000028812290 556342073 /nfs/dbraw/zinc/34/20/73/556342073.db2.gz HOMQMCGLNVZNNU-NRFANRHFSA-N 0 0 473.573 3.869 50 10 JHCARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000057015907 563206442 /nfs/dbraw/zinc/20/64/42/563206442.db2.gz IFHDQENOIOFWNT-NTKDMRAZSA-N 0 0 471.648 3.987 50 10 JHCARN COC(=O)Cc1c(C)c2cc(C[NH2+]C3CCN(Cc4ccccc4)CC3)c([O-])c(C)c2oc1=O ZINC000057156125 569594591 /nfs/dbraw/zinc/59/45/91/569594591.db2.gz DGNSGXHJABMKHV-UHFFFAOYSA-N 0 0 464.562 3.585 50 10 JHCARN CC1CCN(C2=NN3C(=NC(=O)/C(=C/c4cccn4CCOc4ccccc4)C3=N)S2)CC1 ZINC000032980976 569606636 /nfs/dbraw/zinc/60/66/36/569606636.db2.gz XRWNVMNRFBHSTG-QFDSEOLMSA-N 0 0 462.579 3.876 50 10 JHCARN CN(C)c1ccc(CNC(=O)CSCc2nnc(C(=O)Nc3cccc(F)c3)s2)cc1 ZINC000032987283 569609370 /nfs/dbraw/zinc/60/93/70/569609370.db2.gz YNIGCZALFXXWHL-UHFFFAOYSA-N 0 0 459.572 3.545 50 10 JHCARN CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)/C=C/c1c(C)nn(Cc2ccccc2Cl)c1C ZINC000062613753 569613145 /nfs/dbraw/zinc/61/31/45/569613145.db2.gz DVIGWSXIXVRUCB-PKNBQFBNSA-N 0 0 485.009 3.712 50 10 JHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(NCc3ccco3)nc12 ZINC000033933373 569638000 /nfs/dbraw/zinc/63/80/00/569638000.db2.gz NFOSUFCASINEFJ-YCPFAOKUSA-N 0 0 482.587 3.588 50 10 JHCARN CC[C@@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2NCCCn2ccnc2)SC1=S ZINC000034890915 569669319 /nfs/dbraw/zinc/66/93/19/569669319.db2.gz YIWBXRFAAPBTJM-APVMCDBPSA-N 0 0 482.635 3.701 50 10 JHCARN CN1c2ccc(F)cc2[C@@]2(C1=O)N(C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808637 569712052 /nfs/dbraw/zinc/71/20/52/569712052.db2.gz YOKBRXJEWBYJIW-DPSWKAHMSA-N 0 0 497.573 3.712 50 10 JHCARN COc1ccc(-n2nc3ccc4c(c3n2)[C@@H](c2cc(O)c(O)c(OC)c2)CC(=O)N4)cc1Cl ZINC000096116742 569735481 /nfs/dbraw/zinc/73/54/81/569735481.db2.gz DZJFMRUWHORNGF-CYBMUJFWSA-N 0 0 466.881 3.976 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1F ZINC000035962228 569737596 /nfs/dbraw/zinc/73/75/96/569737596.db2.gz NQLNBPOUUCKHDX-DEOSSOPVSA-N 0 0 480.515 3.770 50 10 JHCARN CCN(CC)c1ccc(CN(CCOC)C(=O)c2cccc(F)c2)c(OS(=O)(=O)CC)c1 ZINC000037423006 569788732 /nfs/dbraw/zinc/78/87/32/569788732.db2.gz ZHWKYYLNFQDTRK-UHFFFAOYSA-N 0 0 466.575 3.689 50 10 JHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc(F)c(F)c3)CC2)cc1 ZINC000038487583 569802106 /nfs/dbraw/zinc/80/21/06/569802106.db2.gz ULCIRMFRHZNHSG-UHFFFAOYSA-N 0 0 493.557 3.798 50 10 JHCARN COc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000038487581 569802115 /nfs/dbraw/zinc/80/21/15/569802115.db2.gz IOLAFFLBVBYDFD-UHFFFAOYSA-N 0 0 487.603 3.529 50 10 JHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)cc1 ZINC000102131099 569809972 /nfs/dbraw/zinc/80/99/72/569809972.db2.gz HYYLXAPWWYFABG-ZRBLBEILSA-N 0 0 451.478 3.999 50 10 JHCARN O=C1c2ccccc2C(=O)C12O[C@H](C=Cc1ccccc1)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 ZINC000105326455 569852781 /nfs/dbraw/zinc/85/27/81/569852781.db2.gz YRZXQCGDZQBCQW-XAIXRMHQSA-N 0 0 467.452 3.862 50 10 JHCARN COc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)c1 ZINC000169616992 569868284 /nfs/dbraw/zinc/86/82/84/569868284.db2.gz MTMGLTAPFJAQPJ-ZLNRFVROSA-N 0 0 467.477 3.699 50 10 JHCARN COCCCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(OC)cc3)C[C@@H]12 ZINC000169678728 569869320 /nfs/dbraw/zinc/86/93/20/569869320.db2.gz BITJKOOHRNCRJC-GGAORHGYSA-N 0 0 477.527 3.734 50 10 JHCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NCCc4ccccc4)[C@@H]3C2)cc1 ZINC000169681916 569870898 /nfs/dbraw/zinc/87/08/98/569870898.db2.gz IISILOVLVSYYNH-IAPPQJPRSA-N 0 0 471.601 3.930 50 10 JHCARN CCOc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000239306014 570050432 /nfs/dbraw/zinc/05/04/32/570050432.db2.gz GHWKPAAMHDFKFG-ZRBLBEILSA-N 0 0 485.467 3.920 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000244763915 570054308 /nfs/dbraw/zinc/05/43/08/570054308.db2.gz OXUIUSNSOPMBHV-ZRBLBEILSA-N 0 0 467.477 3.699 50 10 JHCARN CN1C[C@@H](c2ccco2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)N(C)c1ccc(F)cc12 ZINC000245247893 570059451 /nfs/dbraw/zinc/05/94/51/570059451.db2.gz YOKBRXJEWBYJIW-YRUKQIKQSA-N 0 0 497.573 3.712 50 10 JHCARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@@H]1/C=C\c1ccccc1 ZINC000252665969 570090814 /nfs/dbraw/zinc/09/08/14/570090814.db2.gz AAXNSNCLZXZSSA-YFFWBJKZSA-N 0 0 473.598 3.529 50 10 JHCARN COC(=O)C[C@H](c1ccc(SC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253413101 570098076 /nfs/dbraw/zinc/09/80/76/570098076.db2.gz TUDKPZMYOLYRJI-LJQANCHMSA-N 0 0 469.559 3.933 50 10 biogenic JHCARN COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253412858 570098120 /nfs/dbraw/zinc/09/81/20/570098120.db2.gz SHARMCJBHPPUAF-HNNXBMFYSA-N 0 0 477.435 3.629 50 10 JHCARN COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253414311 570098537 /nfs/dbraw/zinc/09/85/37/570098537.db2.gz XBCFPXFIMWSTTM-GOSISDBHSA-N 0 0 489.471 3.813 50 10 JHCARN COC(=O)C[C@H](c1ccnc2ccccc21)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000263585472 570171055 /nfs/dbraw/zinc/17/10/55/570171055.db2.gz JBWIBBRSCZCQFF-HXUWFJFHSA-N 0 0 474.513 3.759 50 10 biogenic JHCARN CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N(C)Cc2ccccc2)SC1=S ZINC000001073922 194017295 /nfs/dbraw/zinc/01/72/95/194017295.db2.gz FOEZCXVAOMAWCZ-AQTBWJFISA-N 0 0 450.589 3.941 50 10 JHCARN CC1(C)OC(=O)C(=Cc2cc(Br)ccc2OCC(=O)Nc2ccccc2)C(=O)O1 ZINC000001129274 194038021 /nfs/dbraw/zinc/03/80/21/194038021.db2.gz MGSSUEUCOIKASE-UHFFFAOYSA-N 0 0 460.280 3.686 50 10 JHCARN COc1cc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)ccc1OCc1ccccc1 ZINC000001165832 194057514 /nfs/dbraw/zinc/05/75/14/194057514.db2.gz RVXVTFZGWSCFLZ-XNHPLOEXSA-N 0 0 475.613 3.663 50 10 JHCARN CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccc(OC)cc2)C1=O ZINC000001449919 194123333 /nfs/dbraw/zinc/12/33/33/194123333.db2.gz OHOWDUCQCTZIIN-JXAWBTAJSA-N 0 0 466.588 3.579 50 10 JHCARN CCN1C(=O)/C(=C2\SC(=S)N(CC(=O)OCC(C)C)C2=O)c2cc(Br)ccc21 ZINC000001781823 194138931 /nfs/dbraw/zinc/13/89/31/194138931.db2.gz JFJMIPITYVLVDZ-NXVVXOECSA-N 0 0 483.409 3.586 50 10 JHCARN COCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3cccc(C)c3)C2=O)SC1=S ZINC000001818527 194145873 /nfs/dbraw/zinc/14/58/73/194145873.db2.gz RNPMQICDTATXBK-MRCUWXFGSA-N 0 0 481.599 3.588 50 10 JHCARN O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccco2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000003304585 194274346 /nfs/dbraw/zinc/27/43/46/194274346.db2.gz DXDXQYAGVNMLLN-GYKGCMEESA-N 0 0 471.585 3.521 50 10 JHCARN Cc1cc(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)c(C)n1-c1ccc(Br)cc1 ZINC000003345802 194293133 /nfs/dbraw/zinc/29/31/33/194293133.db2.gz MQQXGYAARXOFCO-UHFFFAOYSA-N 0 0 482.338 3.951 50 10 JHCARN CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)C1=O ZINC000003457711 194330287 /nfs/dbraw/zinc/33/02/87/194330287.db2.gz AKBUTGKLRCLSKS-MHZLTWQESA-N 0 0 473.529 3.905 50 10 JHCARN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)CC2)cc1 ZINC000003555615 194337483 /nfs/dbraw/zinc/33/74/83/194337483.db2.gz TYKYXCIHXOPGLH-UHFFFAOYSA-N 0 0 475.574 3.977 50 10 JHCARN COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)CC2)cc1 ZINC000004001722 194368360 /nfs/dbraw/zinc/36/83/60/194368360.db2.gz BZOHQBAIDURTLV-UHFFFAOYSA-N 0 0 487.528 3.737 50 10 JHCARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1Oc1c(F)c(F)c(F)c(F)c1F ZINC000003666242 194356894 /nfs/dbraw/zinc/35/68/94/194356894.db2.gz FDNKKSOVQZWORE-UHFFFAOYSA-N 0 0 456.323 3.617 50 10 JHCARN N=C1/C(=C\c2c(-c3ccc(Cl)cc3)nc3sccn23)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000009124649 194547942 /nfs/dbraw/zinc/54/79/42/194547942.db2.gz MAKDEOCNSHYYAX-KLXCTLKCSA-N 0 0 497.993 3.625 50 10 JHCARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1ccc(N2CCCCCC2)cc1 ZINC000009209301 194596820 /nfs/dbraw/zinc/59/68/20/194596820.db2.gz FSBFBPNQXWOYCZ-XOJVXBCLSA-N 0 0 484.666 3.912 50 10 JHCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1cccc(F)c1 ZINC000009378905 194725735 /nfs/dbraw/zinc/72/57/35/194725735.db2.gz UYMBRZFTFMPZKQ-VWLOTQADSA-N 0 0 463.465 3.612 50 10 JHCARN CN(C)c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000009725967 194922912 /nfs/dbraw/zinc/92/29/12/194922912.db2.gz BFEDGBSHSQCYGK-UHFFFAOYSA-N 0 0 465.619 3.965 50 10 JHCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc4c(c3)nc3n(c4=O)CCC3)c2C)cc1 ZINC000020977563 195258440 /nfs/dbraw/zinc/25/84/40/195258440.db2.gz WXRCCIBTQSIRNO-UHFFFAOYSA-N 0 0 499.523 3.577 50 10 JHCARN CN(C)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc3cccnc32)cc1 ZINC000020995191 195264023 /nfs/dbraw/zinc/26/40/23/195264023.db2.gz ALGVOBGYHVLWNR-DEOSSOPVSA-N 0 0 488.613 3.507 50 10 JHCARN Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2ccc(O)c(O)c2)Nc2ccccc2-3)c(=O)n(C)c1=O ZINC000021787957 195321733 /nfs/dbraw/zinc/32/17/33/195321733.db2.gz NZCGPVCMRGLZOQ-QFIPXVFZSA-N 0 0 466.497 3.621 50 10 JHCARN COc1ccc(N2CCN(C[C@@H](NS(=O)(=O)c3ccccc3)c3ccccc3)CC2)cc1 ZINC000058163971 195369886 /nfs/dbraw/zinc/36/98/86/195369886.db2.gz ZOILSBGSIYRQJT-RUZDIDTESA-N 0 0 451.592 3.537 50 10 JHCARN CC(C)(C)c1ccc(/C=C2/SC(=S)N(NC3=NS(=O)(=O)c4ccccc43)C2=O)cc1 ZINC000016323039 519010635 /nfs/dbraw/zinc/01/06/35/519010635.db2.gz ZANCLYVDLGIORW-FOWTUZBSSA-N 0 0 457.602 3.839 50 10 JHCARN CC(C)c1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)cc1 ZINC000020206197 519835283 /nfs/dbraw/zinc/83/52/83/519835283.db2.gz NJPVBFCVIMJYTH-FIUAZEGQSA-N 0 0 496.570 3.650 50 10 JHCARN CCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3Cl)C2=O)SC1=S ZINC000016730741 521515623 /nfs/dbraw/zinc/51/56/23/521515623.db2.gz BHZAZPDAMOTPEU-ZCXUNETKSA-N 0 0 457.964 3.917 50 10 JHCARN CCCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S ZINC000002253002 521697713 /nfs/dbraw/zinc/69/77/13/521697713.db2.gz UMAOLLLRFPHFBM-LGMDPLHJSA-N 0 0 460.625 3.841 50 10 JHCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@@H](C)C2)SC1=S ZINC000016700513 522102795 /nfs/dbraw/zinc/10/27/95/522102795.db2.gz JTSOONOKRIUKBG-YHRLDGCVSA-N 0 0 472.636 3.616 50 10 JHCARN COCc1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)cc(C)n1CCCc1ccccc1 ZINC000014992886 522896722 /nfs/dbraw/zinc/89/67/22/522896722.db2.gz ZCAVJEXJMVKIBK-UHFFFAOYSA-N 0 0 489.616 3.907 50 10 JHCARN COc1ccc(-c2c3c(c4n2-c2ccccc2N[C@@H]4c2ccccc2O)n(C)c(=O)n(C)c3=O)cc1 ZINC000021659105 523078868 /nfs/dbraw/zinc/07/88/68/523078868.db2.gz GTPYYWGTDVACLM-HSZRJFAPSA-N 0 0 480.524 3.924 50 10 JHCARN COCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000013643888 523270228 /nfs/dbraw/zinc/27/02/28/523270228.db2.gz BOIXKDCOXJAIRB-XYDYMBQBSA-N 0 0 486.663 3.723 50 10 JHCARN COc1ccc(N2CCN(C(=O)CCc3nc(-c4ccc(N5CCCC5)cc4)no3)CC2)cc1 ZINC000033283348 524410199 /nfs/dbraw/zinc/41/01/99/524410199.db2.gz UBVLUXAFKOBSRT-UHFFFAOYSA-N 0 0 461.566 3.627 50 10 JHCARN COc1ccc(N2CCN(C(=O)CN3CC=C(c4cnn(-c5ccc(C)cc5)c4)CC3)CC2)cc1 ZINC000035403784 524410805 /nfs/dbraw/zinc/41/08/05/524410805.db2.gz OXZIKOKELOFFBG-UHFFFAOYSA-N 0 0 471.605 3.627 50 10 JHCARN COc1ccc(N2CCN(C(=O)COC(=O)CCOc3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000012522737 524412100 /nfs/dbraw/zinc/41/21/00/524412100.db2.gz XTFJOGRLGNHHKB-UHFFFAOYSA-N 0 0 454.567 3.654 50 10 JHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)NCc3ccc(C)cc3)CC2)cc1 ZINC000038487572 524432421 /nfs/dbraw/zinc/43/24/21/524432421.db2.gz GBDRQGDOVVGHTH-UHFFFAOYSA-N 0 0 485.631 3.506 50 10 JHCARN COc1ccc(N2CCN(c3cc(SCC(=O)Nc4ccc(OC)cc4OC)ncn3)CC2)cc1 ZINC000049006802 524436493 /nfs/dbraw/zinc/43/64/93/524436493.db2.gz GOUCYXNTHLQEID-UHFFFAOYSA-N 0 0 495.605 3.560 50 10 JHCARN 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CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000013108244 556305166 /nfs/dbraw/zinc/30/51/66/556305166.db2.gz RMQYXKUMQHSTRE-UHFFFAOYSA-N 0 0 476.510 3.894 50 10 JHCARN COc1ccc(N2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000008672194 562949817 /nfs/dbraw/zinc/94/98/17/562949817.db2.gz KATIPTFKORGCOF-UHFFFAOYSA-N 0 0 457.530 3.573 50 10 JHCARN CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCc3ccccc3C2)SC1=S ZINC000034807167 569661166 /nfs/dbraw/zinc/66/11/66/569661166.db2.gz QIHCBLUCLXLEAO-CPNJWEJPSA-N 0 0 462.600 3.867 50 10 JHCARN COc1ccc(N2CCN(c3cc(SCC(=O)Nc4ccc(F)cc4C)ncn3)CC2)cc1 ZINC000065133723 569667945 /nfs/dbraw/zinc/66/79/45/569667945.db2.gz QQKDREUICODJKV-UHFFFAOYSA-N 0 0 467.570 3.990 50 10 JHCARN COC(=O)c1ccc2c(c1)nc(N1CCN(c3ccc(OC)cc3)CC1)n(-c1ccccc1)c2=O ZINC000065306558 569672042 /nfs/dbraw/zinc/67/20/42/569672042.db2.gz AEFHPACFCITWRK-UHFFFAOYSA-N 0 0 470.529 3.508 50 10 JHCARN COc1ccc(N2CCN([C@H](CNC(=O)NCCOc3ccccc3)c3ccco3)CC2)cc1 ZINC000077200637 569705230 /nfs/dbraw/zinc/70/52/30/569705230.db2.gz KJHHVYSPWKVCPI-XMMPIXPASA-N 0 0 464.566 3.530 50 10 JHCARN O=C(NCc1ccccc1)c1cc2ccccc2c(C[NH+]2CCN(C(=O)c3ccncc3)CC2)c1[O-] ZINC000095406942 569723113 /nfs/dbraw/zinc/72/31/13/569723113.db2.gz LNKOCRUSEVIBCS-UHFFFAOYSA-N 0 0 480.568 3.828 50 10 JHCARN COc1ccccc1N1C(=O)[C@H]2[C@H](c3cccc(C)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O ZINC000095496451 569725275 /nfs/dbraw/zinc/72/52/75/569725275.db2.gz WNOBUWCXKKCFJY-VJBWXMMDSA-N 0 0 467.477 3.699 50 10 JHCARN COc1cc(Br)cc([C@@H](c2ccccc2)N2CCN([C@H](C)C(=O)NC3CC3)CC2)c1O ZINC000095948662 569731334 /nfs/dbraw/zinc/73/13/34/569731334.db2.gz QQMRQYDLHPOYTP-OPAMFIHVSA-N 0 0 488.426 3.537 50 10 JHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccccc1)C(=O)c1cccc(F)c1 ZINC000035960555 569736532 /nfs/dbraw/zinc/73/65/32/569736532.db2.gz MTMDCTRRHLSOHV-DEOSSOPVSA-N 0 0 462.525 3.631 50 10 JHCARN COc1ccc(OC)c([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(C)C(=O)c2cccs2)c1 ZINC000035963792 569738050 /nfs/dbraw/zinc/73/80/50/569738050.db2.gz PXMUOHVDVCBLJQ-FQEVSTJZSA-N 0 0 466.563 3.554 50 10 JHCARN COc1ccc(OC)c([C@H]2CC(c3cccn3C)=NN2C(=O)CN(C)C(=O)c2cccc(F)c2)c1 ZINC000035963820 569738177 /nfs/dbraw/zinc/73/81/77/569738177.db2.gz WVTXZIXGGFCDOQ-HSZRJFAPSA-N 0 0 478.524 3.631 50 10 JHCARN CCN(CC)c1ccc(CN(C[C@H]2CCCO2)C(=O)CC(C)C)c(OS(=O)(=O)CC)c1 ZINC000036009027 569747967 /nfs/dbraw/zinc/74/79/67/569747967.db2.gz URXWQHSHCYLCER-OAQYLSRUSA-N 0 0 454.633 3.815 50 10 JHCARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(F)cc2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000100131338 569753414 /nfs/dbraw/zinc/75/34/14/569753414.db2.gz MSJQZPSUCIJXDT-FKBYEOEOSA-N 0 0 471.440 3.529 50 10 JHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@@H]1C(=O)N(CCc3ccc(F)cc3)C(=O)[C@H]12 ZINC000100369237 569758241 /nfs/dbraw/zinc/75/82/41/569758241.db2.gz JRMSIISGGKEVCG-VJBWXMMDSA-N 0 0 469.468 3.559 50 10 JHCARN CC[C@H](CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(C2CCCCC2)C1=O ZINC000102704629 569816346 /nfs/dbraw/zinc/81/63/46/569816346.db2.gz XUIAEMSBVNRREY-GYZOOYGHSA-N 0 0 472.636 3.720 50 10 JHCARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@H](C(=O)NCc4ccccc4F)[C@@H]3C2)cc1 ZINC000104915333 569846794 /nfs/dbraw/zinc/84/67/94/569846794.db2.gz QVVUECTUEHBECS-BVAGGSTKSA-N 0 0 490.535 3.926 50 10 JHCARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@H](C(=O)NCc4ccc(F)cc4)[C@@H]3C2)cc1 ZINC000104919760 569847285 /nfs/dbraw/zinc/84/72/85/569847285.db2.gz STHXLDODADTJIA-RSXGOPAZSA-N 0 0 490.535 3.926 50 10 JHCARN COCCCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(OC)cc3)C[C@@H]12 ZINC000169678729 569869299 /nfs/dbraw/zinc/86/92/99/569869299.db2.gz BITJKOOHRNCRJC-GMAHTHKFSA-N 0 0 477.527 3.734 50 10 JHCARN COCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000228959182 570040505 /nfs/dbraw/zinc/04/05/05/570040505.db2.gz BOIXKDCOXJAIRB-JURCDDRXSA-N 0 0 486.663 3.723 50 10 JHCARN Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc([N+](=O)[O-])cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000239274860 570049952 /nfs/dbraw/zinc/04/99/52/570049952.db2.gz ATTNVRVIUGFYAF-BDTNDASRSA-N 0 0 482.448 3.598 50 10 JHCARN COc1ccc(CN2C(=O)[C@@H]3[C@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000239439976 570052606 /nfs/dbraw/zinc/05/26/06/570052606.db2.gz ZZTCOTPBMLVNSE-VXNXHJTFSA-N 0 0 481.504 3.694 50 10 JHCARN C[C@@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)C1 ZINC000252441412 570080620 /nfs/dbraw/zinc/08/06/20/570080620.db2.gz UICGYMWJRHNAJH-FJNZMRRLSA-N 0 0 484.647 3.557 50 10 JHCARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1cccs1 ZINC000252673024 570092977 /nfs/dbraw/zinc/09/29/77/570092977.db2.gz QRIUOHPKSMZLNA-QFIPXVFZSA-N 0 0 481.643 3.706 50 10 JHCARN COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253406682 570097300 /nfs/dbraw/zinc/09/73/00/570097300.db2.gz JCOSQIULFFUMOI-INIZCTEOSA-N 0 0 473.909 3.570 50 10 biogenic JHCARN