smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCc1cc2c(s1)C(=O)C1=C(C2=O)C2(C=C(Br)C(=O)C(Br)=C2)CCN1 ZINC000001635065 562921929 /nfs/dbraw/zinc/92/19/29/562921929.db2.gz CUYILCDOWFOPRK-UHFFFAOYSA-N 0 0 499.180 3.648 1 30 JHEFRN COCOCC[C@@H]1CC=C[C@@H](NC(=O)OCc2ccccc2)[C@H]1/C=C/C(=O)CCC1OCCO1 ZINC000005808252 562934856 /nfs/dbraw/zinc/93/48/56/562934856.db2.gz GQVNYDKGIZIGQZ-OIOJVWPRSA-N 0 0 473.566 3.763 1 30 JHEFRN COc1ccc(/C=N/n2cnc3c4cc(Br)ccc4nc-3c2O)cc1CN1CCOCC1 ZINC000008829129 562955021 /nfs/dbraw/zinc/95/50/21/562955021.db2.gz OUTQVWPKCYYSKO-RPPGKUMJSA-N 0 0 496.365 3.727 1 30 JHEFRN Cc1ccc(Nc2nc(N=NCc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1 ZINC000008872872 562955253 /nfs/dbraw/zinc/95/52/53/562955253.db2.gz UPDGQALTGJFWFP-OEAKJJBVSA-N 0 0 468.359 3.969 1 30 JHEFRN COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(-c4cccs4)cc3)CC2)cc1 ZINC000013521110 562970896 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CCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC3)cc2C)c1 ZINC000028970135 563089637 /nfs/dbraw/zinc/08/96/37/563089637.db2.gz DMYSRZBLJSUUJP-UHFFFAOYSA-N 0 0 460.596 3.854 1 30 JHEFRN O=C(NO)[C@@H](CCCc1ccccc1)CS(=O)(=O)c1ccc([C@H](O)c2ccccc2)cc1 ZINC000029246367 563099450 /nfs/dbraw/zinc/09/94/50/563099450.db2.gz SCDTVKKBOXTTSJ-LADGPHEKSA-N 0 0 453.560 3.687 1 30 JHEFRN COc1ccc(S(=O)(=O)[C@H](CCc2ccc(OCc3ccccc3)cc2)CC(=O)NO)cc1OC ZINC000029389357 563101535 /nfs/dbraw/zinc/10/15/35/563101535.db2.gz DFMJZEAMRUGHGU-HSZRJFAPSA-N 0 0 499.585 3.953 1 30 JHEFRN C=C[C@@](C)(CC[C@@H](O)C(=C)C)c1ccc2c3c(c[nH]c31)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C ZINC000034363975 563113411 /nfs/dbraw/zinc/11/34/11/563113411.db2.gz RLQWNZUFDRUTMZ-RRNWOQQDSA-N 0 0 453.627 3.823 1 30 JHEFRN CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H]2CCCc3ccccc32)cc1 ZINC000035079646 563118887 /nfs/dbraw/zinc/11/88/87/563118887.db2.gz NRSVCAWWQAENEE-RPWUZVMVSA-N 0 0 480.609 3.501 1 30 JHEFRN 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C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)[C@@H]1c1sccc1SCC(=O)OC ZINC000045352823 563192063 /nfs/dbraw/zinc/19/20/63/563192063.db2.gz PNKKXSXCGSWZNE-SFHVURJKSA-N 0 0 451.566 3.540 1 30 JHEFRN C=Cc1ccc(CON=C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049109817 563202152 /nfs/dbraw/zinc/20/21/52/563202152.db2.gz WWIPKHAAVHVZQG-VWLOTQADSA-N 0 0 467.520 3.756 1 30 JHEFRN C[C@@H](C1=CC(=O)[C@H]2[C@@H]3C[C@H]4O[C@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 ZINC000049783898 563203624 /nfs/dbraw/zinc/20/36/24/563203624.db2.gz XPVLMCMZMJSPIB-HQRKBMOFSA-N 0 0 468.590 3.512 1 30 JHEFRN N#Cc1c(-c2cccc(C(=O)NCC[NH3+])c2)cc(-c2ccc(F)cc2[O-])nc1NC(=O)c1ccco1 ZINC000049803167 563204115 /nfs/dbraw/zinc/20/41/15/563204115.db2.gz PUDFGMVGMMFFOK-UHFFFAOYSA-N 0 0 485.475 3.666 1 30 JHEFRN O=C(c1ccccc1)C1C(=O)C(=O)N(CN2C[C@@H]3Cc4cccc(=O)n4[C@@H](C3)C2)[C@@H]1c1ccccc1 ZINC000036056957 526268887 /nfs/dbraw/zinc/26/88/87/526268887.db2.gz HTBFKIAVDUMSIK-FRPAHBMMSA-N 0 0 481.552 3.503 2 30 JHEFRN CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)CCC(=O)[C@@]6(C)[C@H]4CC[C@]23C)C1 ZINC000095098929 560062874 /nfs/dbraw/zinc/06/28/74/560062874.db2.gz YRXCLNDPESBJHL-RKNWYAAASA-N 0 0 472.622 3.577 1 30 biogenic,in-vitro JHEFRN C=CCOC(=O)CC[C@H](NC(=O)[C@@H](CCC(F)(F)F)Cc1ccc(O)cc1)C(=O)OCC=C ZINC000006019733 562936558 /nfs/dbraw/zinc/93/65/58/562936558.db2.gz FCCQYWHOGVQTDS-HKUYNNGSSA-N 0 0 471.472 3.617 1 30 JHEFRN CCOc1ccccc1COC(=O)N1CCN(Cc2cnc(C)n2Cc2ccc(C#N)cc2)CC1 ZINC000013444551 562964004 /nfs/dbraw/zinc/96/40/04/562964004.db2.gz PPSUJYUXOZCAFU-UHFFFAOYSA-N 0 0 473.577 3.965 1 30 JHEFRN N#Cc1ccc2cc1Oc1ccc(Br)c(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O ZINC000013473912 562966456 /nfs/dbraw/zinc/96/64/56/562966456.db2.gz OUQYWOOMZNKZCC-OAQYLSRUSA-N 0 0 478.350 3.562 1 30 JHEFRN COCCOCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863666 563003429 /nfs/dbraw/zinc/00/34/29/563003429.db2.gz WGYDIWMVEHEUEZ-UHFFFAOYSA-N 0 0 455.312 3.741 1 30 JHEFRN N#Cc1ncc2nc1OCCCCCOc1cc(OCCn3ccnc3)c(Cl)cc1NC(=O)N2 ZINC000014958238 563008055 /nfs/dbraw/zinc/00/80/55/563008055.db2.gz FFGJRPOOQCIZLU-UHFFFAOYSA-N 0 0 483.916 3.863 1 30 JHEFRN CN(C(=O)[C@H](CC#Cc1ccc(N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 ZINC000025976842 563020755 /nfs/dbraw/zinc/02/07/55/563020755.db2.gz MHPPKHXVUDPZHD-SANMLTNESA-N 0 0 475.614 3.912 1 30 JHEFRN CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)NO ZINC000026500177 563029095 /nfs/dbraw/zinc/02/90/95/563029095.db2.gz OGRQZVBHNWOQPL-SXSPYAJSSA-N 0 0 499.608 3.738 1 30 JHEFRN O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1cccc2ccccc21)NO ZINC000026674582 563033483 /nfs/dbraw/zinc/03/34/83/563033483.db2.gz VHFBUMZRKMYUJY-SVBPBHIXSA-N 0 0 495.579 3.863 1 30 JHEFRN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCCNC(=O)CCCC[C@@H](S)CCS)O2 ZINC000027436818 563044294 /nfs/dbraw/zinc/04/42/94/563044294.db2.gz IEMCWENGWPYXQB-KOSHJBKYSA-N 0 0 482.712 3.812 1 30 JHEFRN CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(=O)CCC ZINC000027768391 563051595 /nfs/dbraw/zinc/05/15/95/563051595.db2.gz QZCYXWFWSDBJGL-VLGWQJHJSA-N 0 0 488.621 3.517 1 30 JHEFRN Cn1cncc1CN1C[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028339734 563060316 /nfs/dbraw/zinc/06/03/16/563060316.db2.gz NEOIEGUWAIIVDV-XMMPIXPASA-N 0 0 498.612 3.509 1 30 JHEFRN CNC(=NS(=O)(=O)N1CCCCCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000028525696 563067633 /nfs/dbraw/zinc/06/76/33/563067633.db2.gz LYGRHTQELOUVEF-OAQYLSRUSA-N 0 0 474.030 3.840 1 30 in-vivo JHEFRN N#Cc1ncc2nc1OCC/C=C\COc1ccc(OCCO[C@@H]3CCCCO3)cc1NC(=O)N2 ZINC000028826194 563082431 /nfs/dbraw/zinc/08/24/31/563082431.db2.gz VBXIRAFMVUTETG-WNHCCHMLSA-N 0 0 481.509 3.632 1 30 JHEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1ccc(F)nc1)NC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000028866630 563083801 /nfs/dbraw/zinc/08/38/01/563083801.db2.gz GRYFUKKPZZSJJK-OAHLLOKOSA-N 0 0 493.248 3.908 1 30 JHEFRN 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N#Cc1cnc2c(OC[C@@H](O)CO)cc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977384 563010523 /nfs/dbraw/zinc/01/05/23/563010523.db2.gz HUANMHJBGDCOPW-KRWDZBQOSA-N 0 0 482.903 3.710 1 30 JHEFRN NC(=O)c1ccc(NC(=NC(=O)c2ccc(F)cc2)NC(=O)c2ccc(Br)cc2)cc1 ZINC000027096151 563039716 /nfs/dbraw/zinc/03/97/16/563039716.db2.gz QPBPDHVQYUVHBI-UHFFFAOYSA-N 0 0 483.297 3.725 1 30 JHEFRN N#C[C@@H](N[C@@H](Cc1ccccc1)C(N)=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 ZINC000027982651 563053653 /nfs/dbraw/zinc/05/36/53/563053653.db2.gz OFCZEANXRKXUFP-GMQQYTKMSA-N 0 0 495.583 3.584 1 30 JHEFRN COc1ccc2c(cc(C(=O)c3ccc(/C=C/C(=O)NO)cc3)n2S(=O)(=O)c2ccccc2)c1 ZINC000028713108 563077218 /nfs/dbraw/zinc/07/72/18/563077218.db2.gz PVOLSYYFYOKMFA-NTEUORMPSA-N 0 0 476.510 3.637 1 30 JHEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1cncc(Br)c1)NC(=O)c1ccc(F)cc1 ZINC000028866540 563083811 /nfs/dbraw/zinc/08/38/11/563083811.db2.gz UDRXKZNYAQAXAE-OAHLLOKOSA-N 0 0 488.148 3.772 1 30 JHEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccccc2O)c1C3 ZINC000029127402 563095641 /nfs/dbraw/zinc/09/56/41/563095641.db2.gz PIAHQZUTUPZZHI-AFQMHHGWSA-N 0 0 481.508 3.926 1 30 JHEFRN CC(C)(CN1CCOCC1)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN2CCOCC2)cc1 ZINC000031817256 563108351 /nfs/dbraw/zinc/10/83/51/563108351.db2.gz XKMFAYNCWKPMDT-WGDLNXRISA-N 0 0 468.638 3.568 1 30 JHEFRN CCCCCCCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000034803051 563116311 /nfs/dbraw/zinc/11/63/11/563116311.db2.gz BJVLXPNAIXTDOW-YADHBBJMSA-N 0 0 475.630 3.878 1 30 JHEFRN C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H]([C@H](O)C(=O)OC)[C@]12C ZINC000036385226 563128569 /nfs/dbraw/zinc/12/85/69/563128569.db2.gz GOYZKWCPWBKPIG-AQPRJBFRSA-N 0 0 486.561 3.533 1 30 JHEFRN C=C1C[C@@]2(O)O[C@H]([C@H]3[C@@H]2[C@](C)(OC(=O)CCC)CC[C@@H]3C(C)C)[C@](C)(O)CC[C@@H]1OC(C)=O ZINC000038347973 563133936 /nfs/dbraw/zinc/13/39/36/563133936.db2.gz MOLHYXXXUDUQTC-HSKZKXPYSA-N 0 0 466.615 3.897 1 30 JHEFRN C=C1COc2c3c(ccc2OC1(C)C)[C@]1(C[C@@]24CN5CCCC[C@]5(C[C@@H]2C1(C)C)C(=O)N4C)C(=O)N3 ZINC000040479684 563144525 /nfs/dbraw/zinc/14/45/25/563144525.db2.gz ODOQSPBTMMYASP-BVSLEUEHSA-N 0 0 491.632 3.868 1 30 JHEFRN Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 ZINC000040764097 563148113 /nfs/dbraw/zinc/14/81/13/563148113.db2.gz WMPFDNQTDKVIHW-FYYLOGMGSA-N 0 0 476.982 3.995 1 30 JHEFRN COC[C@@H]1CCCN1/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1 ZINC000040847868 563149449 /nfs/dbraw/zinc/14/94/49/563149449.db2.gz ITVLSWHERKANSP-KANZSPMSSA-N 0 0 474.544 3.784 1 30 JHEFRN Cc1ccc(NC(=S)N/N=C/c2ccc(/C=C/c3ncc([N+](=O)[O-])n3CCO)cc2)cc1 ZINC000040863459 563150528 /nfs/dbraw/zinc/15/05/28/563150528.db2.gz HUQWYLSTZKOQKI-AGPUXGRSSA-N 0 0 450.524 3.583 1 30 JHEFRN N#Cc1ccc2c(c1)c(=O)[nH]n2C(=O)c1ccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)cc1 ZINC000040901334 563154836 /nfs/dbraw/zinc/15/48/36/563154836.db2.gz SJXXHLRSBIRFOO-UHFFFAOYSA-N 0 0 478.917 3.707 1 30 JHEFRN Cc1cccc(NC(=O)NCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCCC4)O3)nn2)c1 ZINC000040933737 563156926 /nfs/dbraw/zinc/15/69/26/563156926.db2.gz HEMKNHXDISXNDS-KZKYLIHBSA-N 0 0 492.624 3.517 1 30 JHEFRN C#CCn1cc(C(=O)N[C@@H](CC(=O)Nc2ccccn2)c2ccccc2)c(=O)c2ccc(Cl)nc21 ZINC000043021488 563165070 /nfs/dbraw/zinc/16/50/70/563165070.db2.gz JJIMQZHUDXTLTE-FQEVSTJZSA-N 0 0 485.931 3.578 1 30 JHEFRN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1sccc1SCC(=O)OC ZINC000045364230 563192840 /nfs/dbraw/zinc/19/28/40/563192840.db2.gz DTNMUOXAPMXVHZ-UHFFFAOYSA-N 0 0 463.577 3.706 1 30 JHEFRN CC(C)CCOC(=O)c1cc2c3cc(O)ccc3[nH]c2c(-c2ccc3c(n2)C(=O)C(N)=CC3=O)n1 ZINC000045365661 563193003 /nfs/dbraw/zinc/19/30/03/563193003.db2.gz FHFWZJMOSFITQJ-UHFFFAOYSA-N 0 0 470.485 3.908 1 30 JHEFRN CC(=O)c1ccc(C=CC(=O)N(CC(N)=O)c2ccc(-c3nc4ccc(C#N)cc4n3O)cc2)cc1 ZINC000049089226 563201810 /nfs/dbraw/zinc/20/18/10/563201810.db2.gz OOOQORMYVHRDBM-WLRTZDKTSA-N 0 0 479.496 3.547 1 30 JHEFRN N#Cc1c(-c2cccc(NC(=O)C[NH3+])c2)cc(-c2ccc(F)cc2[O-])nc1NC(=O)c1ccco1 ZINC000053314241 563205851 /nfs/dbraw/zinc/20/58/51/563205851.db2.gz QJBMUFWUQHPPBB-UHFFFAOYSA-N 0 0 471.448 3.874 1 30 JHEFRN COc1cc(C=C2NC(=NCCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 ZINC000058590721 563208095 /nfs/dbraw/zinc/20/80/95/563208095.db2.gz CZZMYPJKNXXKMQ-FPJJECCMSA-N 0 0 477.540 3.601 1 30 JHEFRN COCCOc1cc2ncnc(NC3=CC(=O)C(OCC#Cc4ccccc4)=CC3=O)c2cc1OC ZINC000101068351 581096732 /nfs/dbraw/zinc/09/67/32/581096732.db2.gz ZOSPIYXMRLLYJG-OFWBYEQRSA-N 0 0 485.496 3.713 1 30 JHEFRN Cc1nnc(N=NC(C(=O)[C@H](C#N)c2ccc(Cl)cc2)[C@H](C#N)c2ccc(Cl)cc2)n1N ZINC000005722356 562934546 /nfs/dbraw/zinc/93/45/46/562934546.db2.gz UMISVUAVIQYMBX-LUDDBRHESA-N 0 0 467.320 3.559 1 30 JHEFRN CC(=O)C1=C(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](O)[C@@H]2S1 ZINC000006010337 562936385 /nfs/dbraw/zinc/93/63/85/562936385.db2.gz WUYSQXJGOOIPRC-SBSLQGDRSA-N 0 0 456.560 3.827 1 30 JHEFRN CCOC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(Br)cc2)C=C[C@@H]1OC(=O)OCC ZINC000008020021 562938532 /nfs/dbraw/zinc/93/85/32/562938532.db2.gz CXKMSBTWKPLPOW-BZSNNMDCSA-N 0 0 453.285 3.839 1 30 JHEFRN CCOC(=O)N=C(NC)Nc1ccc2c(c1)Cc1cc(NC(=NC(=O)OCC)NC)ccc1-2 ZINC000009279428 562955818 /nfs/dbraw/zinc/95/58/18/562955818.db2.gz ZWYLLZWMRQOZMP-UHFFFAOYSA-N 0 0 452.515 3.545 1 30 JHEFRN COc1ccc([P@](=O)(OCCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 ZINC000013438447 562962589 /nfs/dbraw/zinc/96/25/89/562962589.db2.gz ZJYCLDORACELQK-WHUARKNTSA-N 0 0 472.400 3.805 1 30 JHEFRN CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc(F)cc2)n1-c1ccccc1 ZINC000013443269 562963796 /nfs/dbraw/zinc/96/37/96/562963796.db2.gz GQNAHJDQIXSACD-WBVHZDCISA-N 0 0 450.586 3.562 1 30 JHEFRN C#CCN(C)CCN1c2cccc(C(F)(F)F)c2C[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000013450781 562964615 /nfs/dbraw/zinc/96/46/15/562964615.db2.gz YKJPYKGNINBUAS-GBXCKJPGSA-N 0 0 488.506 3.884 1 30 JHEFRN CC[C@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N[C@H](C=O)Cc1cc2ccccc2[nH]1 ZINC000013674867 562983127 /nfs/dbraw/zinc/98/31/27/562983127.db2.gz LBJZOWAHNPGWGP-DOPYIHRPSA-N 0 0 491.613 3.941 1 30 JHEFRN Cc1cc(C#N)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1 ZINC000013679772 562984037 /nfs/dbraw/zinc/98/40/37/562984037.db2.gz RXQSMZOUOHXYOX-UHFFFAOYSA-N 0 0 497.960 3.724 1 30 JHEFRN C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2nc(C)cs2)cc1 ZINC000013740767 562986989 /nfs/dbraw/zinc/98/69/89/562986989.db2.gz UCKDGEFFRUDLGD-UHFFFAOYSA-N 0 0 457.559 3.566 1 30 JHEFRN CC(=O)/C=C1/C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@H]12 ZINC000013765853 562990663 /nfs/dbraw/zinc/99/06/63/562990663.db2.gz BJOFUWJOQDDDAS-AHBWMYNMSA-N 0 0 477.538 3.567 1 30 JHEFRN COc1cc(NC(=NC#N)Nc2cccc(CNC(=O)OC[C@H]3CCOC3)c2)ccc1-c1cnco1 ZINC000013818915 562997080 /nfs/dbraw/zinc/99/70/80/562997080.db2.gz KOIJTRCYYCDKPK-SFHVURJKSA-N 0 0 490.520 3.783 1 30 JHEFRN C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1 ZINC000013864145 563003832 /nfs/dbraw/zinc/00/38/32/563003832.db2.gz WOIMZSMDPIJLFO-GFCCVEGCSA-N 0 0 481.397 3.580 1 30 JHEFRN O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO ZINC000026675484 563033584 /nfs/dbraw/zinc/03/35/84/563033584.db2.gz MRZYEBSOEYJQKR-RPWUZVMVSA-N 0 0 465.594 3.512 1 30 JHEFRN COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c(Cl)c(C)[nH]c4C(=O)C=C35)[nH]c2c(OC)c1OC ZINC000026752347 563035332 /nfs/dbraw/zinc/03/53/32/563035332.db2.gz VTQNXRIWPZCBOD-YYUOZPCZSA-N 0 0 467.909 3.978 1 30 JHEFRN NC(=O)c1ccc(NC(=NC(=O)c2ccccc2)NC(=O)c2ccc(Br)cc2)cc1 ZINC000027093254 563039636 /nfs/dbraw/zinc/03/96/36/563039636.db2.gz SQABMHXNFDSETP-UHFFFAOYSA-N 0 0 465.307 3.586 1 30 JHEFRN CC(C)C[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12 ZINC000027433538 563044264 /nfs/dbraw/zinc/04/42/64/563044264.db2.gz KBNKMZOCQXORFK-BWKNWUBXSA-N 0 0 491.613 3.941 1 30 JHEFRN CC/N=C/C1=Cc2c(cc3c(c2OC)OCO3)[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC ZINC000028229311 563058173 /nfs/dbraw/zinc/05/81/73/563058173.db2.gz CILQJYLLIPPDMX-QOSGZSJRSA-N 0 0 483.517 3.859 1 30 JHEFRN Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1 ZINC000028372217 563062422 /nfs/dbraw/zinc/06/24/22/563062422.db2.gz KCWUMRBDUUZPAL-UHFFFAOYSA-N 0 0 484.574 3.588 1 30 JHEFRN CCNC(=NS(=O)(=O)N(CC)CC)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000028526755 563067996 /nfs/dbraw/zinc/06/79/96/563067996.db2.gz ZGHTWMDBNONFFB-HXUWFJFHSA-N 0 0 462.019 3.696 1 30 in-vivo JHEFRN Cn1cncc1CN1C[C@H](N(Cc2ccccc2F)C(=O)c2cnns2)Cc2cc(C#N)ccc21 ZINC000028815970 563079460 /nfs/dbraw/zinc/07/94/60/563079460.db2.gz PSWQYKLOAOVQEI-HXUWFJFHSA-N 0 0 487.564 3.556 1 30 JHEFRN COc1ccc(CC(=O)N2CCN(C(=NC#N)Nc3ccccc3C)[C@H](C(C)C)C2)cc1OC ZINC000029128695 563096454 /nfs/dbraw/zinc/09/64/54/563096454.db2.gz NHRRFDZINPNYTH-QFIPXVFZSA-N 0 0 463.582 3.673 1 30 JHEFRN 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LNCIAIFVVJWMRV-WGHKJELSSA-N 0 0 476.437 3.768 1 30 JHEFRN N#Cc1ncc2nc1OCCCCCOc1cc(NCc3c[nH]cn3)c(Cl)cc1NC(=O)N2 ZINC000014958280 563008030 /nfs/dbraw/zinc/00/80/30/563008030.db2.gz UGYITSJCJJXPMG-UHFFFAOYSA-N 0 0 468.905 3.922 1 30 JHEFRN CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000015449166 563011634 /nfs/dbraw/zinc/01/16/34/563011634.db2.gz AZGNIKZHFDJEPU-OHVVTRLPSA-N 0 0 498.572 3.772 3 30 in-vitro JHEFRN CO/N=C(/CCCO[N+](=O)[O-])c1cc(-c2ccc(S(C)(=O)=O)cc2)n(C2CCCCC2)n1 ZINC000026291380 563025758 /nfs/dbraw/zinc/02/57/58/563025758.db2.gz WMVHURUAVRJJFL-NMWGTECJSA-N 0 0 464.544 3.798 1 30 JHEFRN CCN(CC)COc1ccc(C[C@](C)(C(=O)NO)S(=O)(=O)c2ccc(-c3ccco3)cc2)cc1 ZINC000026404048 563027734 /nfs/dbraw/zinc/02/77/34/563027734.db2.gz BLCLPMFYNMXITO-RUZDIDTESA-N 0 0 486.590 3.905 1 30 JHEFRN O=C(CCCSC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1)NO ZINC000026820921 563035602 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/nfs/dbraw/zinc/08/37/46/563083746.db2.gz NMMPSCIKLALKGF-ZDUSSCGKSA-N 0 0 465.288 3.950 1 30 JHEFRN Cc1ccc(Oc2ccc(N(C[C@H](Nc3cccc(F)c3)C(=O)NO)S(C)(=O)=O)cc2)cc1 ZINC000029039764 563091218 /nfs/dbraw/zinc/09/12/18/563091218.db2.gz RVZZCWYPKFKFQC-QFIPXVFZSA-N 0 0 473.526 3.679 1 30 JHEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@](O)(CO)C(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000029552411 563106352 /nfs/dbraw/zinc/10/63/52/563106352.db2.gz SANQIAQVFWELQI-HTCFJHBOSA-N 0 0 460.655 3.814 1 30 JHEFRN COc1ccc2c(c1)c(CC(=O)N(OC(C)=O)C(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000036126919 563122643 /nfs/dbraw/zinc/12/26/43/563122643.db2.gz HLAFZWUYZNOMNK-UHFFFAOYSA-N 0 0 456.882 3.696 1 30 JHEFRN COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCCCCCC[C@@H]1CO1 ZINC000040423754 563142530 /nfs/dbraw/zinc/14/25/30/563142530.db2.gz HERMWEDKDQDOTD-VQTJNVASSA-N 0 0 492.638 3.535 1 30 JHEFRN O=C1Nc2c(cccc2Br)C1C1=Nc2ccccc2C1=NOCCN1CCOCC1 ZINC000040566958 563145856 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QQNTYTJEBSCCSJ-QGZVFWFLSA-N 0 0 450.539 3.673 1 30 JHEFRN CC(C)[C@H](C)C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C ZINC000256602977 571858875 /nfs/dbraw/zinc/85/88/75/571858875.db2.gz UPQHDDLJIDVNJE-YTXUHCFISA-N 0 0 462.671 3.870 1 30 endogenous,in-man JHEFRN CCCCCCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@H](CCO)c2ccnc(N)c2)c1 ZINC000085631629 291508583 /nfs/dbraw/zinc/50/85/83/291508583.db2.gz HHOJHKMVJULACB-HRFSGMKKSA-N 0 0 486.609 3.685 1 30 biogenic,in-vitro JHEFRN CC(=O)O[C@@H]1CC(=O)[C@@]2(C)[C@H](CC(=O)[C@]3(C)[C@@H]2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]432)C1(C)C ZINC000003978375 560192489 /nfs/dbraw/zinc/19/24/89/560192489.db2.gz AFBBIVHQSLMMLH-JEORITHBSA-N 0 0 498.572 3.964 1 30 in-vitro JHEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OC(C)(C)C)c1C3 ZINC000003927146 562929946 /nfs/dbraw/zinc/92/99/46/562929946.db2.gz DKLMPQGUJVSLHD-SWTSJZMESA-N 0 0 461.518 3.619 1 30 JHEFRN Cc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)Cc4ccccc4)CC3)C(=O)C2)cc1 ZINC000006493417 562937281 /nfs/dbraw/zinc/93/72/81/562937281.db2.gz CVARUJDNUQOXOT-LWZVXOGXSA-N 0 0 459.590 3.711 1 30 JHEFRN C[C@H]1C/C=C/Cc2cccc(O)c2C(=O)O[C@@H](C/C=C/NC(=O)C#Cc2ccccc2)C[C@H]1O ZINC000006733271 562938304 /nfs/dbraw/zinc/93/83/04/562938304.db2.gz FTBLSENPBXIDKK-ZZHCZQHNSA-N 0 0 459.542 3.879 1 30 in-vivo JHEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCc2ccccc21 ZINC000013776891 562991017 /nfs/dbraw/zinc/99/10/17/562991017.db2.gz FGDQQAHGMHOQDV-NGXZDTIWSA-N 0 0 490.604 3.557 1 30 JHEFRN CCOC(=O)OC[C@@H]1O[C@H](C#Cc2ccc(Br)cc2)C=C[C@@H]1OC(=O)OCC ZINC000013783116 562992768 /nfs/dbraw/zinc/99/27/68/562992768.db2.gz CXKMSBTWKPLPOW-SQNIBIBYSA-N 0 0 453.285 3.839 1 30 JHEFRN CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1 ZINC000013815482 562996254 /nfs/dbraw/zinc/99/62/54/562996254.db2.gz DQFPPPOLFPQERU-DEOSSOPVSA-N 0 0 488.924 3.832 3 30 JHEFRN COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(CCc3c[nH]c4ccccc34)C=C2C1=O ZINC000013817212 562996704 /nfs/dbraw/zinc/99/67/04/562996704.db2.gz HBGXXUQPFUUGMO-MUUNZHRXSA-N 0 0 488.540 3.537 3 30 JHEFRN Cc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1[C@@H](c1ccccc1F)OC2 ZINC000013821114 562997603 /nfs/dbraw/zinc/99/76/03/562997603.db2.gz DBDRVZPLYRUKRB-AREMUKBSSA-N 0 0 478.483 3.982 1 30 JHEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[S@@](=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000013833172 563000200 /nfs/dbraw/zinc/00/02/00/563000200.db2.gz REZFNCYLBVCBGB-XDCSYDRFSA-N 0 0 472.614 3.637 1 30 JHEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)OC(C)(C)C)c2ccccc2)CC1 ZINC000013833247 563000291 /nfs/dbraw/zinc/00/02/91/563000291.db2.gz SZADAQLHTITTHS-XZOQPEGZSA-N 0 0 463.582 3.755 1 30 JHEFRN CCOc1cccc(-n2c3cc([C@](O)(c4cncn4C)c4ccc(C#N)cc4)ccc3n(C)c2=O)c1 ZINC000014955666 563007447 /nfs/dbraw/zinc/00/74/47/563007447.db2.gz RJENTGJJWOWPMM-NDEPHWFRSA-N 0 0 479.540 3.617 1 30 JHEFRN 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CCCCC1=C(C)C(=O)[C@@](C)(CN2c3ccc(I)cc3[C@]3(O)CCO[C@H]23)C1=O ZINC000040764041 563148172 /nfs/dbraw/zinc/14/81/72/563148172.db2.gz NFRDTJVMXUJEOR-BHDDXSALSA-N 0 0 495.357 3.710 1 30 JHEFRN COc1ccc(CC(=O)N[C@H](N=C(NC#N)Nc2ccc(F)c(F)c2)C(C)(C)C)cc1OC ZINC000040834417 563148858 /nfs/dbraw/zinc/14/88/58/563148858.db2.gz AMOWZZLRWWFKJM-OAQYLSRUSA-N 0 0 459.497 3.552 1 30 JHEFRN CC(=O)OC[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1C[C@H](OC(C)=O)[C@]13C[C@H](CC[C@H]12)[C@@]1(CO1)C3 ZINC000040915918 563155582 /nfs/dbraw/zinc/15/55/82/563155582.db2.gz NXQQHBXPTQOLRB-CTKAASGBSA-N 0 0 462.583 3.815 1 30 JHEFRN CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccc(OC)cc3)nn2)O1 ZINC000040933166 563156755 /nfs/dbraw/zinc/15/67/55/563156755.db2.gz SRGULIHSQUNKOZ-KYXKYNKESA-N 0 0 468.598 3.720 1 30 JHEFRN CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOC(=O)OCc3ccccc3)nn2)O1 ZINC000040934160 563157246 /nfs/dbraw/zinc/15/72/46/563157246.db2.gz MFXDFDLCOBVNFC-KZKYLIHBSA-N 0 0 496.608 3.986 1 30 JHEFRN CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCNC(=O)Nc3cccc(C)c3)nn2)O1 ZINC000040934747 563157541 /nfs/dbraw/zinc/15/75/41/563157541.db2.gz GYUNJLKCZUVGTC-KZKYLIHBSA-N 0 0 494.640 3.763 1 30 JHEFRN COc1ccc(CCC(=O)N[C@H](N=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc1OC ZINC000040951451 563159644 /nfs/dbraw/zinc/15/96/44/563159644.db2.gz UGVSXWSECRGGLH-HSZRJFAPSA-N 0 0 451.571 3.972 1 30 JHEFRN COc1ccc(CC(=O)N[C@@H](N=C(NC#N)Nc2c(F)cc(F)cc2F)C(C)(C)C)cc1OC ZINC000040951412 563159690 /nfs/dbraw/zinc/15/96/90/563159690.db2.gz GKBFPHODXGJJKG-NRFANRHFSA-N 0 0 477.487 3.691 1 30 JHEFRN C#CCn1cc(C(=O)N[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c(=O)c2ccc(Cl)nc21 ZINC000043009570 563163991 /nfs/dbraw/zinc/16/39/91/563163991.db2.gz ZNPVHOBBSVTIKL-JOCHJYFZSA-N 0 0 476.964 3.603 1 30 JHEFRN C#CCn1cc(C(=O)N[C@H](CC(=O)Nc2ccccn2)c2ccccc2)c(=O)c2ccc(Cl)nc21 ZINC000043021490 563165064 /nfs/dbraw/zinc/16/50/64/563165064.db2.gz JJIMQZHUDXTLTE-HXUWFJFHSA-N 0 0 485.931 3.578 1 30 JHEFRN C#CCn1cc(C(=O)N[C@@H](CC(=O)Nc2ccccc2)c2ccccc2)c(=O)c2cccnc21 ZINC000043058965 563165537 /nfs/dbraw/zinc/16/55/37/563165537.db2.gz QJZSJNYCSTWSDJ-QHCPKHFHSA-N 0 0 450.498 3.530 1 30 JHEFRN Cc1cccnc1N1C=C2C(=O)c3ccccc3O[C@H]2C=C1CNC(=O)COc1ccccc1 ZINC000045287960 563184390 /nfs/dbraw/zinc/18/43/90/563184390.db2.gz KOQFRJRLRCALMA-DEOSSOPVSA-N 0 0 453.498 3.817 1 30 JHEFRN CNC(=NS(=O)(=O)N1CCCCC1)N1CC[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000045289504 563184626 /nfs/dbraw/zinc/18/46/26/563184626.db2.gz IYPCLQNNVOPZPH-OAQYLSRUSA-N 0 0 474.030 3.840 1 30 JHEFRN CCS(=O)(=O)N1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1 ZINC000045351352 563191829 /nfs/dbraw/zinc/19/18/29/563191829.db2.gz ZQTCWRKVJWJCMV-GQCTYLIASA-N 0 0 478.622 3.857 1 30 JHEFRN COc1ccc(CC(=O)N[C@@H](N=C(NC#N)Nc2ccccc2Cl)C(C)(C)C)cc1OC ZINC000045498665 563196313 /nfs/dbraw/zinc/19/63/13/563196313.db2.gz XIENIGYJRXKDDQ-NRFANRHFSA-N 0 0 457.962 3.927 1 30 JHEFRN CC(C)[C@H](C)C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C ZINC000256602976 571858746 /nfs/dbraw/zinc/85/87/46/571858746.db2.gz UPQHDDLJIDVNJE-QXGWZRGVSA-N 0 0 462.671 3.870 1 30 endogenous,in-man JHEFRN