smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H](O)CN2CC=C(c3nc4c(c(N5CCOCC5)n3)CCCC4)CC2)cc1 ZINC000057742108 195359142 /nfs/dbraw/zinc/35/91/42/195359142.db2.gz URBHMOVUSFUZNU-XMMPIXPASA-N 0 1 450.583 3.023 40 0 JGABMN OC[C@@H]1O[C@H](CN(Cc2ccccc2)Cc2ccccc2)[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]1O ZINC000020464674 527600124 /nfs/dbraw/zinc/60/01/24/527600124.db2.gz UTJQWGZYMNSDKE-GOGZTAQTSA-N 0 1 487.644 3.000 40 0 biogenic,in-vitro JGABMN CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1 ZINC000003963096 554471972 /nfs/dbraw/zinc/47/19/72/554471972.db2.gz SPWZXWDPAWDKQE-UHFFFAOYSA-N 0 1 450.649 3.047 40 0 investigational JGABMN NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1 ZINC000008810104 554689411 /nfs/dbraw/zinc/68/94/11/554689411.db2.gz JQXFEYQQZQDBHC-UHFFFAOYSA-N 0 1 483.930 3.180 40 0 JGABMN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C)n(S(=O)(=O)c3ccccc3)c2C)cc1 ZINC000013585971 555524238 /nfs/dbraw/zinc/52/42/38/555524238.db2.gz YOBAZCUXEVUBMC-UHFFFAOYSA-N 0 1 462.549 3.319 40 0 JGABMN CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000020042403 555614449 /nfs/dbraw/zinc/61/44/49/555614449.db2.gz WAMWGXZHQWEXAP-FQEVSTJZSA-N 0 1 456.524 3.391 40 0 JGABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)n1 ZINC000020042783 555614792 /nfs/dbraw/zinc/61/47/92/555614792.db2.gz KJYWOLBDVJQXOT-UHFFFAOYSA-N 0 1 477.340 3.366 40 0 JGABMN Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1 ZINC000014154540 555711817 /nfs/dbraw/zinc/71/18/17/555711817.db2.gz ZKCRPJCVMIUOJK-UHFFFAOYSA-N 0 1 459.549 3.420 40 0 JGABMN CC[C@@H](c1nnnn1CCOC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000013064481 556261959 /nfs/dbraw/zinc/26/19/59/556261959.db2.gz ZHSDPDWYPNCZTA-NRFANRHFSA-N 0 1 482.585 3.218 40 0 JGABMN CCCN1CCN([C@H](c2nnnn2C2CCCC2)c2cc3cc(OCC)ccc3[nH]c2=O)CC1 ZINC000019503439 556350282 /nfs/dbraw/zinc/35/02/82/556350282.db2.gz JRJWUHQLKSALPZ-QHCPKHFHSA-N 0 1 465.602 3.145 40 0 JGABMN CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000030758952 556374216 /nfs/dbraw/zinc/37/42/16/556374216.db2.gz VCBACMSWCWGGFX-FQEVSTJZSA-N 0 1 488.591 3.066 40 0 JGABMN COC(=O)[C@@H]1C([O-])=NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1ccco1 ZINC000019818112 556385218 /nfs/dbraw/zinc/38/52/18/556385218.db2.gz USOKDXWCFCIGTB-GOTSBHOMSA-N 0 1 472.545 3.003 40 0 JGABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)c1 ZINC000057315609 569597149 /nfs/dbraw/zinc/59/71/49/569597149.db2.gz DMSVCUWTGDLZAI-UHFFFAOYSA-N 0 1 484.622 3.387 40 0 JGABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2I)c1 ZINC000057316142 569597436 /nfs/dbraw/zinc/59/74/36/569597436.db2.gz FSPAIZXYZJWLBA-UHFFFAOYSA-N 0 1 479.318 3.082 40 0 JGABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)C=Cc2ccc(Cl)cc2)c1 ZINC000059294495 569602603 /nfs/dbraw/zinc/60/26/03/569602603.db2.gz XITOAIXFRMVMKP-BJMVGYQFSA-N 0 1 472.998 3.405 40 0 JGABMN Cc1cccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000101342722 569793709 /nfs/dbraw/zinc/79/37/09/569793709.db2.gz WKYRGINHWHAMES-YTSMVRMISA-N 0 1 455.436 3.445 40 0 JGABMN O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039760975 569811671 /nfs/dbraw/zinc/81/16/71/569811671.db2.gz OTRNHSCRZSFOBL-UHFFFAOYSA-N 0 1 478.014 3.212 40 0 JGABMN COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(CCCN2CCOCC2)c1C ZINC000223048215 569897763 /nfs/dbraw/zinc/89/77/63/569897763.db2.gz JYNYLLRVYPGAQD-DNQXCXABSA-N 0 1 471.671 3.231 40 0 JGABMN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccccc2F)s1 ZINC000223106802 569899584 /nfs/dbraw/zinc/89/95/84/569899584.db2.gz WNTYLFSRGKEIOZ-UHFFFAOYSA-N 0 1 466.585 3.450 40 0 JGABMN COc1cccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 ZINC000224089584 569932953 /nfs/dbraw/zinc/93/29/53/569932953.db2.gz ZHNGFTOCLLJZND-UHFFFAOYSA-N 0 1 466.972 3.364 40 0 JGABMN COC(=O)c1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc(C(=O)OC)c1 ZINC000408630889 569982591 /nfs/dbraw/zinc/98/25/91/569982591.db2.gz XPFRWRUNSJGEQP-UHFFFAOYSA-N 0 1 468.487 3.313 40 0 JGABMN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCCCC2)c1 ZINC000408635711 569986067 /nfs/dbraw/zinc/98/60/67/569986067.db2.gz HQWVLLFIIBADLS-UHFFFAOYSA-N 0 1 476.551 3.226 40 0 JGABMN Cc1ccccc1OC[C@@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000225505771 570000757 /nfs/dbraw/zinc/00/07/57/570000757.db2.gz DLBZDOZJIJQYMT-CYBMUJFWSA-N 0 1 466.972 3.498 40 0 JGABMN Cc1ccccc1OC[C@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000225505803 570000795 /nfs/dbraw/zinc/00/07/95/570000795.db2.gz DLBZDOZJIJQYMT-ZDUSSCGKSA-N 0 1 466.972 3.498 40 0 JGABMN CCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000225585717 570007622 /nfs/dbraw/zinc/00/76/22/570007622.db2.gz GPLMXBFSGPRFJB-UHFFFAOYSA-N 0 1 460.581 3.409 40 0 JGABMN COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c(C)c1C ZINC000225632954 570011026 /nfs/dbraw/zinc/01/10/26/570011026.db2.gz KFFYRQCRIOHJJU-UHFFFAOYSA-N 0 1 468.597 3.296 40 0 JGABMN CCCn1c2ccc(S(=O)(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)cc2sc1=O ZINC000225730750 570018468 /nfs/dbraw/zinc/01/84/68/570018468.db2.gz VBSCEMAICGOEMY-UHFFFAOYSA-N 0 1 466.537 3.078 40 0 JGABMN CCOc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000225780067 570021258 /nfs/dbraw/zinc/02/12/58/570021258.db2.gz VBQXWJKHLZUNIY-UHFFFAOYSA-N 0 1 460.581 3.409 40 0 JGABMN COc1ccccc1OC[C@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000225844172 570024489 /nfs/dbraw/zinc/02/44/89/570024489.db2.gz ZPTWDOYEYCYJQB-LBPRGKRZSA-N 0 1 482.971 3.198 40 0 JGABMN CCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 ZINC000225883234 570026292 /nfs/dbraw/zinc/02/62/92/570026292.db2.gz MFDVOKISTOLKKI-UHFFFAOYSA-N 0 1 460.581 3.409 40 0 JGABMN Cc1ccc(-n2c(O)c(C=C3SC(=O)N(c4ccccc4)C3=O)c(=O)[nH]c2=S)cc1C ZINC000408811585 570049255 /nfs/dbraw/zinc/04/92/55/570049255.db2.gz ACXDMGDXINGTLG-KTZOAPACSA-N 0 1 451.529 3.451 40 0 JGABMN CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)c1ccncn1 ZINC000257204394 570109091 /nfs/dbraw/zinc/10/90/91/570109091.db2.gz AUJMTGWMBSPSSZ-LUKWVAJMSA-N 0 1 486.494 3.307 40 0 JGABMN COc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1cccc(F)c1 ZINC000409048166 570109229 /nfs/dbraw/zinc/10/92/29/570109229.db2.gz QUSVHAKHMUJLIY-VGOFMYFVSA-N 0 1 468.222 3.198 40 0 JGABMN Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)c3ccnc(N4CCN(C)CC4)c3)n2)c1 ZINC000257209717 570110976 /nfs/dbraw/zinc/11/09/76/570110976.db2.gz BRPSFTUSUCKEND-VWLOTQADSA-N 0 1 456.594 3.500 40 0 JGABMN CC(=O)N1CCCCC[C@@H]2[C@@H]1C[C@@H](Cc1ccccc1)N2CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000257236435 570119086 /nfs/dbraw/zinc/11/90/86/570119086.db2.gz HCERFJVPASHQGF-SDUSCBPUSA-N 0 1 475.593 3.271 40 0 JGABMN O=C([O-])c1ccc(C(=O)N[C@@H]2C[C@@H](Oc3ccccc3F)[C@H](O)[C@H]2[N@@H+]2CCc3ccccc3C2)cc1 ZINC000257251455 570123620 /nfs/dbraw/zinc/12/36/20/570123620.db2.gz JQVIOYAHRGUIRN-BPHNFWMXSA-N 0 1 490.531 3.261 40 0 JGABMN O=C([O-])c1ccc(C(=O)N[C@@H]2C[C@@H](Oc3ccccc3F)[C@H](O)[C@H]2[N@H+]2CCc3ccccc3C2)cc1 ZINC000257251455 570123621 /nfs/dbraw/zinc/12/36/21/570123621.db2.gz JQVIOYAHRGUIRN-BPHNFWMXSA-N 0 1 490.531 3.261 40 0 JGABMN CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(CCCc3ccccc3)CCO2)CC1 ZINC000257260057 570126363 /nfs/dbraw/zinc/12/63/63/570126363.db2.gz LBDUYJWMNNSMPP-MHZLTWQESA-N 0 1 469.601 3.072 40 0 JGABMN COc1cccc(-c2nccc([C@H]3CCCN3C(=O)c3ccnc(N4CCN(C)CC4)c3)n2)c1 ZINC000257261382 570126685 /nfs/dbraw/zinc/12/66/85/570126685.db2.gz LHARUFYVNKSOEH-HSZRJFAPSA-N 0 1 458.566 3.276 40 0 JGABMN COc1cccc(O[C@H]2CC[N@@H+](Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC[C@@H]2O)c1 ZINC000257311727 570141969 /nfs/dbraw/zinc/14/19/69/570141969.db2.gz UKTRRDGPGZQXKZ-GOTSBHOMSA-N 0 1 456.583 3.261 40 0 JGABMN Cc1ccc(C(=O)[O-])c(OCC(=O)N(CCC[NH+]2CCOCC2)Cc2cccc(Cl)c2)c1 ZINC000257332873 570148448 /nfs/dbraw/zinc/14/84/48/570148448.db2.gz XZCVBFUCHWDYLQ-UHFFFAOYSA-N 0 1 460.958 3.477 40 0 JGABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)c1 ZINC000408573892 570205315 /nfs/dbraw/zinc/20/53/15/570205315.db2.gz PZILBXYFIODQQR-UHFFFAOYSA-N 0 1 476.986 3.014 40 0 JGABMN CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccccn3)n[nH]2)c(C(=O)OCC)c1C ZINC000408582367 570206974 /nfs/dbraw/zinc/20/69/74/570206974.db2.gz NEHFFCPDDCPUQY-UHFFFAOYSA-N 0 1 475.552 3.321 40 0 JGABMN COC(=O)c1ccccc1NS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC2CCCCC2)cc1 ZINC000408592834 570209567 /nfs/dbraw/zinc/20/95/67/570209567.db2.gz OVCKIDOTYGEKBY-MRXNPFEDSA-N 0 1 460.552 3.490 40 0 JGABMN COc1ccc(-c2cc([C@H]3C[N@H+]4CC[C@H]3C[C@@H]4CNC(=O)NC(C)C)nc(C)n2)cc1OC ZINC000008622969 123055311 /nfs/dbraw/zinc/05/53/11/123055311.db2.gz WGKDAOWHOHFERD-SXLOBPIMSA-N 0 1 453.587 3.355 40 0 biogenic,in-vitro JGABMN COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)NC(C)C)nc(C)n2)cc1OC ZINC000008622969 123055316 /nfs/dbraw/zinc/05/53/16/123055316.db2.gz WGKDAOWHOHFERD-SXLOBPIMSA-N 0 1 453.587 3.355 40 0 biogenic,in-vitro JGABMN COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)n1 ZINC000001372744 194106489 /nfs/dbraw/zinc/10/64/89/194106489.db2.gz JQELDCYCWZOSQS-UHFFFAOYSA-N 0 1 478.534 3.097 40 0 JGABMN CC(=O)N1CCN(CC[C@H]2CN(C(=O)NC3CCCCC3)CC[C@H]2CC(=O)OC(C)(C)C)CC1 ZINC000020462897 519586621 /nfs/dbraw/zinc/58/66/21/519586621.db2.gz VIGWCQXUUUMOCG-VXKWHMMOSA-N 0 1 478.678 3.253 40 0 biogenic,in-vitro JGABMN CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)[O-])C3)[nH+]1 ZINC000004392643 522655308 /nfs/dbraw/zinc/65/53/08/522655308.db2.gz KSSPHFGIOASRDE-HNNXBMFYSA-N 0 1 451.445 3.283 40 0 investigational JGABMN COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC ZINC000020041127 525102976 /nfs/dbraw/zinc/10/29/76/525102976.db2.gz ONMXTRSHNSBMFK-UHFFFAOYSA-N 0 1 460.537 3.025 40 0 JGABMN COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC ZINC000020484759 525109156 /nfs/dbraw/zinc/10/91/56/525109156.db2.gz LPNQQOWMNMQJGD-AWEZNQCLSA-N 0 1 474.564 3.414 40 0 JGABMN O=C([O-])C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN(CC[NH+]1CCOCC1)c1ccccc1 ZINC000020463556 527628911 /nfs/dbraw/zinc/62/89/11/527628911.db2.gz LPQYSZUGFPPBLY-ZEQRLZLVSA-N 0 1 471.642 3.345 40 0 biogenic,in-vitro JGABMN CCCN1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc(C)cc(C)c3[nH]c2=O)CC1 ZINC000019941662 555560873 /nfs/dbraw/zinc/56/08/73/555560873.db2.gz OHRWBTXEBMAVLC-RUZDIDTESA-N 0 1 489.599 3.436 40 0 JGABMN COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)CC1 ZINC000010112588 555625706 /nfs/dbraw/zinc/62/57/06/555625706.db2.gz XJOFULGMEYCRBX-UHFFFAOYSA-N 0 1 450.944 3.474 40 0 JGABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)c1 ZINC000057313460 569596574 /nfs/dbraw/zinc/59/65/74/569596574.db2.gz FVCMRZWKDCQORC-UHFFFAOYSA-N 0 1 470.595 3.139 40 0 JGABMN CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2I)CC1 ZINC000034687920 569645588 /nfs/dbraw/zinc/64/55/88/569645588.db2.gz QRWADONMFPWKKR-UHFFFAOYSA-N 0 1 480.375 3.170 40 0 JGABMN 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O=C(Nc1nnc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)s1)c1ccc(Cl)cc1 ZINC000223591156 569917144 /nfs/dbraw/zinc/91/71/44/569917144.db2.gz KZFYNZVZLYDAEJ-UHFFFAOYSA-N 0 1 493.010 3.471 40 0 JGABMN COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CCCN2CCOCC2)c1C ZINC000223718775 569920982 /nfs/dbraw/zinc/92/09/82/569920982.db2.gz ZBHAHWIUZTVSAA-DQEYMECFSA-N 0 1 499.681 3.148 40 0 JGABMN COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CCCN2CCOCC2)c1C ZINC000223718861 569921006 /nfs/dbraw/zinc/92/10/06/569921006.db2.gz ZBHAHWIUZTVSAA-LOSJGSFVSA-N 0 1 499.681 3.148 40 0 JGABMN CN(CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccccc1 ZINC000223735638 569921636 /nfs/dbraw/zinc/92/16/36/569921636.db2.gz UHUWGIDEEKYEFI-UHFFFAOYSA-N 0 1 465.988 3.249 40 0 JGABMN O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Br)cc2F)s1)c1ccccc1 ZINC000224921153 569963504 /nfs/dbraw/zinc/96/35/04/569963504.db2.gz LZVBNSITNGIQAA-UHFFFAOYSA-N 0 1 457.306 3.493 40 0 JGABMN COc1cc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC(C)C)cc2)c(OC)cc1Cl ZINC000408611298 569972661 /nfs/dbraw/zinc/97/26/61/569972661.db2.gz WNWLAQAJNKZRTE-ZDUSSCGKSA-N 0 1 456.948 3.450 40 0 JGABMN Cc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 ZINC000225420874 569995889 /nfs/dbraw/zinc/99/58/89/569995889.db2.gz JPPPUNXKKJPVKX-CYBMUJFWSA-N 0 1 466.972 3.498 40 0 JGABMN COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000225508680 570000965 /nfs/dbraw/zinc/00/09/65/570000965.db2.gz YJDCTMCLHPIHAU-MOHJPFBDSA-N 0 1 460.534 3.450 40 0 JGABMN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCN2c3ccccc3C[C@@H]2C)s1 ZINC000225636811 570011322 /nfs/dbraw/zinc/01/13/22/570011322.db2.gz JSVCFOULILRZDZ-INIZCTEOSA-N 0 1 471.608 3.218 40 0 JGABMN Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCSCc3ccccc3F)s2)c1 ZINC000225666093 570013501 /nfs/dbraw/zinc/01/35/01/570013501.db2.gz HSNIEMQDGBXAOE-UHFFFAOYSA-N 0 1 466.585 3.450 40 0 JGABMN CS(=O)(=O)Nc1cc(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)ccc1Cl ZINC000225970184 570030371 /nfs/dbraw/zinc/03/03/71/570030371.db2.gz MRGRADHSFNHUDU-UHFFFAOYSA-N 0 1 451.961 3.019 40 0 JGABMN CC(=O)OC[C@@H]1O[C@H](Oc2cc(=O)c3c(O)c(-c4ccc(Cl)cc4)coc-3c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238924313 570048045 /nfs/dbraw/zinc/04/80/45/570048045.db2.gz RXIOQRJGJTYZPF-OANXNEKNSA-N 0 1 618.975 3.281 40 0 JGABMN CC(=O)OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)occ(-c2ccc(Cl)cc2)c3=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238924313 570048047 /nfs/dbraw/zinc/04/80/47/570048047.db2.gz RXIOQRJGJTYZPF-OANXNEKNSA-N 0 1 618.975 3.281 40 0 JGABMN CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1 ZINC000408917077 570075627 /nfs/dbraw/zinc/07/56/27/570075627.db2.gz MDQAVEDRZLMMMB-VIZOYTHASA-N 0 1 478.274 3.185 40 0 JGABMN COc1cccc(-c2cccc(CC3(C(=O)NCCN4CCN(C)CC4)CCOCC3)c2)c1 ZINC000257204462 570109181 /nfs/dbraw/zinc/10/91/81/570109181.db2.gz AUSHHBFEXHFDLR-UHFFFAOYSA-N 0 1 451.611 3.065 40 0 JGABMN CC1(C)Oc2ccc(O)cc2[C@@H]2O[C@@H]3CC[N@H+](CC(=O)Nc4ccccc4C(=O)[O-])[C@H]3C[C@H]21 ZINC000257223469 570115171 /nfs/dbraw/zinc/11/51/71/570115171.db2.gz DXMPUHNYBSRFPS-DYJCROTPSA-N 0 1 452.507 3.421 40 0 JGABMN CC1(C)Oc2ccc(O)cc2[C@@H]2O[C@@H]3CC[N@@H+](CC(=O)Nc4ccccc4C(=O)[O-])[C@H]3C[C@H]21 ZINC000257223469 570115172 /nfs/dbraw/zinc/11/51/72/570115172.db2.gz DXMPUHNYBSRFPS-DYJCROTPSA-N 0 1 452.507 3.421 40 0 JGABMN COc1ccc(C[N@H+]2CCC[C@@H]([C@@](O)(CNC(=O)C(C)(C)C)c3ccccn3)C2)c(OC)c1 ZINC000257235486 570118747 /nfs/dbraw/zinc/11/87/47/570118747.db2.gz GYBHZJAQKDWSIE-IBVKSMDESA-N 0 1 455.599 3.361 40 0 JGABMN COc1ccc(CN2CCC[C@@H]([C@@](O)(CNC(=O)C(C)(C)C)c3ccccn3)C2)c(OC)c1 ZINC000257235486 570118748 /nfs/dbraw/zinc/11/87/48/570118748.db2.gz GYBHZJAQKDWSIE-IBVKSMDESA-N 0 1 455.599 3.361 40 0 JGABMN Cc1nc2ccc(NC(=O)CN3CCC[C@H]3c3ccnc4c(C(=O)NC5CCCC5)cnn43)cc2[nH]1 ZINC000257332661 570148435 /nfs/dbraw/zinc/14/84/35/570148435.db2.gz XYELJVJRRPDCBU-QFIPXVFZSA-N 0 1 486.580 3.362 40 0 JGABMN COc1cccc(Nc2ncccc2C(=O)N2CCC[C@@H](Cc3[nH]ncc3S(C)(=O)=O)C2)c1 ZINC000257342599 570151158 /nfs/dbraw/zinc/15/11/58/570151158.db2.gz ZPKKZNMWSLVBFZ-INIZCTEOSA-N 0 1 469.567 3.055 40 0 JGABMN CN1CCN(CCNc2cc(-c3cccc(OC(F)(F)F)c3)nc(NC(C)(C)C)n2)CC1 ZINC000328959837 570179414 /nfs/dbraw/zinc/17/94/14/570179414.db2.gz AVDRIHUCUJHSDL-UHFFFAOYSA-N 0 1 452.525 3.912 40 0 JGABMN CN1CCN(CCNc2cc(-c3cccc(OC(F)(F)F)c3)nc(NC3CCCCC3)n2)CC1 ZINC000329016429 570181828 /nfs/dbraw/zinc/18/18/28/570181828.db2.gz NGGTWAUJYFLKBW-UHFFFAOYSA-N 0 1 478.563 3.290 40 0 JGABMN CN(C)c1ccc(N2C(=O)C(OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)cc1 ZINC000409289284 570193448 /nfs/dbraw/zinc/19/34/48/570193448.db2.gz FPTRXFGIHZELHL-VXKWHMMOSA-N 0 1 458.470 3.077 40 0 JGABMN CN(C)c1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)cc1 ZINC000409289284 570193449 /nfs/dbraw/zinc/19/34/49/570193449.db2.gz FPTRXFGIHZELHL-VXKWHMMOSA-N 0 1 458.470 3.077 40 0 JGABMN CCOc1ccc(N2C(=O)C(OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1 ZINC000409293114 570194604 /nfs/dbraw/zinc/19/46/04/570194604.db2.gz HBVRNFOUIVKJJX-FGZHOGPDSA-N 0 1 459.454 3.410 40 0 JGABMN CCOc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1 ZINC000409293114 570194606 /nfs/dbraw/zinc/19/46/06/570194606.db2.gz HBVRNFOUIVKJJX-FGZHOGPDSA-N 0 1 459.454 3.410 40 0 JGABMN COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 ZINC000001372803 194106315 /nfs/dbraw/zinc/10/63/15/194106315.db2.gz MOEPBKUTBYVOFA-UHFFFAOYSA-N 0 1 498.952 3.442 40 0 JGABMN COc1ccc(C(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)n2)cc1 ZINC000001372691 194106418 /nfs/dbraw/zinc/10/64/18/194106418.db2.gz FOIDYSQAJZIAIV-UHFFFAOYSA-N 0 1 467.482 3.172 40 0 JGABMN COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@H]2C)c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000012417452 524536063 /nfs/dbraw/zinc/53/60/63/524536063.db2.gz RJHHXLKNASKUTO-DEQDFGQZSA-N 0 1 485.515 3.374 40 0 JGABMN COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)Cc1ccc(Br)cc1 ZINC000020490675 525025229 /nfs/dbraw/zinc/02/52/29/525025229.db2.gz XUFSFXFKWMLLOX-UHFFFAOYSA-N 0 1 489.413 3.184 40 0 JGABMN COc1ccc([C@@H](CC(=O)NCCN2CCOCC2)Sc2nc(-c3ccc(F)cc3)n[nH]2)cc1 ZINC000015441366 525170728 /nfs/dbraw/zinc/17/07/28/525170728.db2.gz GCDUPCVJUOPWHZ-OAQYLSRUSA-N 0 1 485.585 3.291 40 0 JGABMN CCOC(=O)c1ccc(N2C(=O)CC(N3C(=O)SC(=Cc4ccc(F)cc4)C3=O)C2=O)cc1 ZINC000002711530 554297377 /nfs/dbraw/zinc/29/73/77/554297377.db2.gz VILRXZTVTAUANH-LVSMMTLPSA-N 0 1 468.462 3.371 40 0 JGABMN CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3C(=O)SC(=Cc4ccc(F)cc4)C3=O)C2=O)cc1 ZINC000002711530 554297380 /nfs/dbraw/zinc/29/73/80/554297380.db2.gz VILRXZTVTAUANH-LVSMMTLPSA-N 0 1 468.462 3.371 40 0 JGABMN CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2)CC1 ZINC000006288044 554527393 /nfs/dbraw/zinc/52/73/93/554527393.db2.gz UXLISIWUJIUYKM-UHFFFAOYSA-N 0 1 480.375 3.170 40 0 JGABMN COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]([C@@H](C)O)N[C@@]12C(=O)Nc1c2cc(C)cc1Cl ZINC000008971233 554844007 /nfs/dbraw/zinc/84/40/07/554844007.db2.gz XSJZZPQIFFRAED-IJCQDYEVSA-N 0 1 464.349 3.455 40 0 JGABMN COCCn1nnnc1[C@H](C(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013498821 555425034 /nfs/dbraw/zinc/42/50/34/555425034.db2.gz CVVNGJDTWCYZQF-QHCPKHFHSA-N 0 1 482.585 3.074 40 0 JGABMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)OC ZINC000009973208 555573818 /nfs/dbraw/zinc/57/38/18/555573818.db2.gz MMBCMWWWETWEHE-DEDYPNTBSA-N 0 1 494.569 3.369 40 0 JGABMN COc1cc(-c2cc(OC)c(OC(C)=O)c3c2CCN(C)C3)c2c(c1OC(C)=O)CN(C)CC2 ZINC000024717719 556147154 /nfs/dbraw/zinc/14/71/54/556147154.db2.gz KOGWBBYWZHKKQK-UHFFFAOYSA-N 0 1 468.550 3.197 40 0 JGABMN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 ZINC000026115456 556245696 /nfs/dbraw/zinc/24/56/96/556245696.db2.gz XUCDTEHUNCEMDU-UHFFFAOYSA-N 0 1 494.591 3.249 40 0 JGABMN CCCN1CCN([C@H](c2nnnn2C2CCCCC2)c2cc3cc(OC)ccc3[nH]c2=O)CC1 ZINC000019503431 556350392 /nfs/dbraw/zinc/35/03/92/556350392.db2.gz VJUKKUAJWBATMG-QHCPKHFHSA-N 0 1 465.602 3.145 40 0 JGABMN CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1Cl ZINC000030752621 556371877 /nfs/dbraw/zinc/37/18/77/556371877.db2.gz BRXIQCVPRQQNRL-UHFFFAOYSA-N 0 1 480.955 3.160 40 0 JGABMN CN1[C@@H]2CCN(Cc3cccc(OC(F)(F)F)c3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)Nc1ccccc1 ZINC000096536598 560052449 /nfs/dbraw/zinc/05/24/49/560052449.db2.gz JQPCEYRPWWJSDW-WPYKKVEZSA-N 0 1 490.526 3.377 40 0 biogenic,in-vitro JGABMN COc1ccc(Cn2c3ccc(C(=O)Nc4ccc(N5CCN(C)CC5)cc4)cc3[nH]c2=O)cc1 ZINC000008686497 562952783 /nfs/dbraw/zinc/95/27/83/562952783.db2.gz UXRGUAUTVYRKBY-UHFFFAOYSA-N 0 1 471.561 3.391 40 0 JGABMN COc1ccc(-c2cc([C@H]3C[N@H+]4CC[C@H]3C[C@@H]4CNC(=O)c3ccc4c(c3)OCO4)n(C)n2)cc1 ZINC000008635375 569592383 /nfs/dbraw/zinc/59/23/83/569592383.db2.gz RAVSRCLZVPQWGZ-DWLFOUALSA-N 0 1 474.561 3.432 40 0 biogenic,in-vitro JGABMN COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccc4c(c3)OCO4)n(C)n2)cc1 ZINC000008635375 569592385 /nfs/dbraw/zinc/59/23/85/569592385.db2.gz RAVSRCLZVPQWGZ-DWLFOUALSA-N 0 1 474.561 3.432 40 0 biogenic,in-vitro JGABMN 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0 JGABMN COc1ccc(C(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(OC)cc3)n2)cc1 ZINC000001372692 194106463 /nfs/dbraw/zinc/10/64/63/194106463.db2.gz XLRNYHJYMWCJQZ-UHFFFAOYSA-N 0 1 479.518 3.041 40 0 JGABMN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000003581648 194338697 /nfs/dbraw/zinc/33/86/97/194338697.db2.gz ZFQMUKXUUYCOAS-UHFFFAOYSA-N 0 1 460.302 3.062 40 0 JGABMN CCOC(=O)C1C(CN(CC)Cc2cn(CC)nc2C)=NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000022820733 520509410 /nfs/dbraw/zinc/50/94/10/520509410.db2.gz VFOQXFYONQVPHO-XMMPIXPASA-N 0 1 499.612 3.060 40 0 JGABMN CCOC(=O)C1C(CN(CC)Cc2cn(CC)nc2C)=NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000022820741 520509704 /nfs/dbraw/zinc/50/97/04/520509704.db2.gz VFOQXFYONQVPHO-DEOSSOPVSA-N 0 1 499.612 3.060 40 0 JGABMN CCOC(=O)[C@@H](C(C)=O)[C@]1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000016682127 520999425 /nfs/dbraw/zinc/99/94/25/520999425.db2.gz BETVIWZAMOLWSA-XLGIIRLISA-N 0 1 474.517 3.203 40 0 JGABMN CCOC(=O)[C@H](C(C)=O)[C@]1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000016682128 521183016 /nfs/dbraw/zinc/18/30/16/521183016.db2.gz BETVIWZAMOLWSA-TVZXLZGTSA-N 0 1 474.517 3.203 40 0 JGABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(C)c(Cl)c2)c1 ZINC000016312732 522081151 /nfs/dbraw/zinc/08/11/51/522081151.db2.gz MIULBKJDWNRHLU-UHFFFAOYSA-N 0 1 460.987 3.314 40 0 JGABMN COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC ZINC000020484762 525112603 /nfs/dbraw/zinc/11/26/03/525112603.db2.gz LPNQQOWMNMQJGD-CQSZACIVSA-N 0 1 474.564 3.414 40 0 JGABMN OC[C@@H]1O[C@H](CN(Cc2ccccc2)Cc2ccccc2)[C@H](N2CCN(c3ccccc3)CC2)[C@@H]1O ZINC000020464677 527599581 /nfs/dbraw/zinc/59/95/81/527599581.db2.gz UTJQWGZYMNSDKE-IBHPWDLASA-N 0 1 487.644 3.000 40 0 biogenic,in-vitro JGABMN CCCN1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc(OCC)ccc3[nH]c2=O)CC1 ZINC000000911741 553841631 /nfs/dbraw/zinc/84/16/31/553841631.db2.gz CXICHSIMUYVIPT-RUZDIDTESA-N 0 1 487.608 3.079 40 0 JGABMN C[C@H]1CCCN(C(=O)CSc2nc(-c3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)C1 ZINC000000931449 553869594 /nfs/dbraw/zinc/86/95/94/553869594.db2.gz YLOBUAAEIJVTRP-INIZCTEOSA-N 0 1 477.656 3.433 40 0 JGABMN CN1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2)CC1 ZINC000006288091 554527441 /nfs/dbraw/zinc/52/74/41/554527441.db2.gz DCMCNGLZCKEXCM-UHFFFAOYSA-N 0 1 480.375 3.170 40 0 JGABMN CCOC(=O)C1C(COC(=O)C23C[C@H]4C[C@H](CC(O)(C4)C2)C3)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000009591576 555405613 /nfs/dbraw/zinc/40/56/13/555405613.db2.gz JXHXAMJNVQMMGG-WLZSYKEISA-N 0 1 488.968 3.386 40 0 JGABMN COCCn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000013498696 555423775 /nfs/dbraw/zinc/42/37/75/555423775.db2.gz YHNRZDLHMVDWFP-JOCHJYFZSA-N 0 1 454.575 3.312 40 0 JGABMN CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)cc1 ZINC000013585824 555524305 /nfs/dbraw/zinc/52/43/05/555524305.db2.gz WFAKKIRPJCSTOP-UHFFFAOYSA-N 0 1 462.549 3.483 40 0 JGABMN CCOC(=O)CCc1c(C)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O ZINC000013611320 555534341 /nfs/dbraw/zinc/53/43/41/555534341.db2.gz IXRWLDBQOHOGOL-UHFFFAOYSA-N 0 1 460.578 3.486 40 0 JGABMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)OC ZINC000009972761 555572601 /nfs/dbraw/zinc/57/26/01/555572601.db2.gz GTVFIMHSQYUVEW-LDADJPATSA-N 0 1 468.531 3.031 40 0 JGABMN c1ccc(C(c2ccccc2)N2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022929665 555982022 /nfs/dbraw/zinc/98/20/22/555982022.db2.gz WIQKZLHQDGHZKF-UHFFFAOYSA-N 0 1 468.561 3.357 40 0 JGABMN CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)N[C@]21C(=O)Nc2ccc(C)cc21 ZINC000015969993 556095963 /nfs/dbraw/zinc/09/59/63/556095963.db2.gz UOYSFVBRWWUXGQ-VVYHSLHDSA-N 0 1 456.546 3.238 40 0 JGABMN CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)N[C@]21C(=O)Nc2c1cccc2C ZINC000015970453 556096292 /nfs/dbraw/zinc/09/62/92/556096292.db2.gz XMLKRHTXDCOGTH-XFKRKCOYSA-N 0 1 456.546 3.238 40 0 JGABMN COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c1 ZINC000026115236 556245594 /nfs/dbraw/zinc/24/55/94/556245594.db2.gz CUMLLQBJYHCTML-UHFFFAOYSA-N 0 1 492.575 3.019 40 0 JGABMN COc1cc(COC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC ZINC000026780697 556262437 /nfs/dbraw/zinc/26/24/37/556262437.db2.gz BAAORHUACDAGAL-FQEVSTJZSA-N 0 1 484.515 3.431 40 0 JGABMN CC[C@@H](c1nnnn1CCOC)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013064539 556262423 /nfs/dbraw/zinc/26/24/23/556262423.db2.gz GGRVCULYDOHQMT-NRFANRHFSA-N 0 1 484.601 3.464 40 0 JGABMN CCCN1CCN([C@@H](c2nnnn2C2CCCC2)c2cc3cc(OCC)ccc3[nH]c2=O)CC1 ZINC000019503437 556350311 /nfs/dbraw/zinc/35/03/11/556350311.db2.gz JRJWUHQLKSALPZ-HSZRJFAPSA-N 0 1 465.602 3.145 40 0 JGABMN CCN1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3ccc(C)c(C)c3[nH]c2=O)CC1 ZINC000019527966 556351939 /nfs/dbraw/zinc/35/19/39/556351939.db2.gz SNKZIEBJWPZSNA-XMMPIXPASA-N 0 1 475.572 3.046 40 0 JGABMN COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCN1[C@@]21C(=O)Nc2ccc(C)cc21 ZINC000035844027 569714662 /nfs/dbraw/zinc/71/46/62/569714662.db2.gz KZGDKLQOSJUMPD-CCIIEHSASA-N 0 1 465.937 3.397 40 0 JGABMN C[C@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000100150919 569754123 /nfs/dbraw/zinc/75/41/23/569754123.db2.gz TVYBJYJBYWOVPY-HUDHWQHISA-N 0 1 451.526 3.222 40 0 JGABMN CSCC[C@H]1N[C@]2(c3ccccc3N(Cc3ccccc3Cl)C2=O)[C@@H]2C(=O)N(C)C(=O)[C@H]12 ZINC000100164637 569754366 /nfs/dbraw/zinc/75/43/66/569754366.db2.gz WVBGGEIQWSZQEL-ZHNFZGJGSA-N 0 1 469.994 3.038 40 0 JGABMN COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C)N[C@@]21c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000100164817 569754549 /nfs/dbraw/zinc/75/45/49/569754549.db2.gz RJHHXLKNASKUTO-ALKLHORSSA-N 0 1 485.515 3.374 40 0 JGABMN CC(C)c1ccc(OCCOC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000040373309 569824234 /nfs/dbraw/zinc/82/42/34/569824234.db2.gz VENYFLDMBXIJFA-HSZRJFAPSA-N 0 1 456.583 3.113 40 0 JGABMN COc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 ZINC000222950749 569895308 /nfs/dbraw/zinc/89/53/08/569895308.db2.gz RFQZJVGCLWFIKJ-GFCCVEGCSA-N 0 1 482.971 3.198 40 0 JGABMN COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(Br)s3)n2)cc1OC ZINC000223575460 569916582 /nfs/dbraw/zinc/91/65/82/569916582.db2.gz WPLHXKJZDPEBCW-UHFFFAOYSA-N 0 1 460.331 3.056 40 0 JGABMN COC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1Cl ZINC000223655427 569919139 /nfs/dbraw/zinc/91/91/39/569919139.db2.gz WZLDMQIUNKKYJK-UHFFFAOYSA-N 0 1 486.999 3.492 40 0 JGABMN O=C(Nc1nnc(S(=O)(=O)NCCCOC2CCCCC2)s1)c1ccc(Cl)cc1 ZINC000224475240 569945580 /nfs/dbraw/zinc/94/55/80/569945580.db2.gz CSDPVKKTLIHHBO-UHFFFAOYSA-N 0 1 458.993 3.462 40 0 JGABMN CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)s1 ZINC000224603507 569950253 /nfs/dbraw/zinc/95/02/53/569950253.db2.gz SQPRYJREEPZQIB-UHFFFAOYSA-N 0 1 478.600 3.349 40 0 JGABMN CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1 ZINC000408594785 569965706 /nfs/dbraw/zinc/96/57/06/569965706.db2.gz PHGKQTLXTOIOBB-UHFFFAOYSA-N 0 1 465.528 3.165 40 0 JGABMN O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3cccs3)no2)s1)c1ccccc1Cl ZINC000224999975 569968425 /nfs/dbraw/zinc/96/84/25/569968425.db2.gz NQCVCTARSXDMRQ-UHFFFAOYSA-N 0 1 482.956 3.034 40 0 JGABMN COc1cc(C(=O)N2CC[NH+]([C@H](CCC(=O)[O-])c3ccc(F)cc3)CC2)cc(OC)c1OC ZINC000408603236 569969912 /nfs/dbraw/zinc/96/99/12/569969912.db2.gz BPYNQEKYYPBIQT-LJQANCHMSA-N 0 1 460.502 3.215 40 0 JGABMN O=C(Nc1nnc(S(=O)(=O)NCCOc2ccccc2)s1)c1ccc(Cl)cc1Cl ZINC000225105621 569975303 /nfs/dbraw/zinc/97/53/03/569975303.db2.gz JFNOKJHISCXTAE-UHFFFAOYSA-N 0 1 473.363 3.455 40 0 JGABMN Cc1cccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 ZINC000225125448 569976563 /nfs/dbraw/zinc/97/65/63/569976563.db2.gz RLHMGYMLWVPDFO-UHFFFAOYSA-N 0 1 452.945 3.110 40 0 JGABMN COc1ccccc1OC[C@@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000225194095 569981669 /nfs/dbraw/zinc/98/16/69/569981669.db2.gz IOAPXKOHVFJCJC-GFCCVEGCSA-N 0 1 482.971 3.198 40 0 JGABMN CCCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000225636786 570011303 /nfs/dbraw/zinc/01/13/03/570011303.db2.gz LRZMWGWNSGZVQE-UHFFFAOYSA-N 0 1 460.581 3.490 40 0 JGABMN CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1NC(=O)CC ZINC000408697503 570019350 /nfs/dbraw/zinc/01/93/50/570019350.db2.gz JXMHLZOLSOIGIV-UHFFFAOYSA-N 0 1 466.512 3.038 40 0 JGABMN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 ZINC000225802059 570022457 /nfs/dbraw/zinc/02/24/57/570022457.db2.gz QNXWLFISAYLGDU-UHFFFAOYSA-N 0 1 474.988 3.333 40 0 JGABMN CN1CCC(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)CC1 ZINC000225807723 570022898 /nfs/dbraw/zinc/02/28/98/570022898.db2.gz UQXPGPFQFHGIDM-UHFFFAOYSA-N 0 1 452.001 3.137 40 0 JGABMN Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4cccc(Cl)c4)no3)s2)c1 ZINC000225862199 570025279 /nfs/dbraw/zinc/02/52/79/570025279.db2.gz DDXRTJPZJDHGTD-UHFFFAOYSA-N 0 1 490.954 3.281 40 0 JGABMN Cc1nnc(SCCNC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)[nH]1 ZINC000225863092 570025406 /nfs/dbraw/zinc/02/54/06/570025406.db2.gz XQVWWQHVNMSCAI-UHFFFAOYSA-N 0 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C[N@@H+](Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)c1cccc(C(=O)[O-])c1 ZINC000257211752 570111607 /nfs/dbraw/zinc/11/16/07/570111607.db2.gz CAGRKPHJDFWCIB-VGCGRUFVSA-N 0 1 496.510 3.474 40 0 JGABMN Cc1ccc2nc(CCC(=O)N(C)C[C@]3(O)CCN(c4cc(C)nc5ccncc54)C3)[nH]c2c1 ZINC000257233518 570118040 /nfs/dbraw/zinc/11/80/40/570118040.db2.gz GPPULTHVBCYCQQ-AREMUKBSSA-N 0 1 458.566 3.155 40 0 JGABMN COc1ccc(C[N@H+]2CCC[C@H]([C@](O)(CNC(=O)C(C)(C)C)c3ccccn3)C2)c(OC)c1 ZINC000257235487 570118717 /nfs/dbraw/zinc/11/87/17/570118717.db2.gz GYBHZJAQKDWSIE-RXFWQSSRSA-N 0 1 455.599 3.361 40 0 JGABMN COc1ccc(CN2CCC[C@H]([C@](O)(CNC(=O)C(C)(C)C)c3ccccn3)C2)c(OC)c1 ZINC000257235487 570118718 /nfs/dbraw/zinc/11/87/18/570118718.db2.gz GYBHZJAQKDWSIE-RXFWQSSRSA-N 0 1 455.599 3.361 40 0 JGABMN CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)Cn1cccn1 ZINC000257255247 570124621 /nfs/dbraw/zinc/12/46/21/570124621.db2.gz KGTCQJDPUAAMED-HTDNTCHWSA-N 0 1 488.510 3.100 40 0 JGABMN 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