smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1 ZINC000085595017 291541796 /nfs/dbraw/zinc/54/17/96/291541796.db2.gz XRVGENGQAHGBFB-CUBQBAPOSA-N 0 0 482.573 4.676 1 0 biogenic,in-vitro JJAFRN COc1cc(CC[C@H]2C[C@H](O)C[C@@H](c3cc(OC)c(O)c(OC4CCCC4)c3)O2)ccc1O ZINC000085596680 291544964 /nfs/dbraw/zinc/54/49/64/291544964.db2.gz BAXAFRASHXHHPE-VCOUNFBDSA-N 0 0 458.551 4.650 1 0 biogenic,in-vitro JJAFRN Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc21 ZINC000020994987 195263669 /nfs/dbraw/zinc/26/36/69/195263669.db2.gz DQMPOYKINIAFBE-QFIPXVFZSA-N 0 0 479.989 4.725 1 0 JJAFRN COc1cc2c(cc1OC)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H](c1cccs1)N(C)C2=O ZINC000004759782 523045273 /nfs/dbraw/zinc/04/52/73/523045273.db2.gz BHRVHTTVOCHZAY-SFTDATJTSA-N 0 0 479.583 4.924 1 0 JJAFRN 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(=CC(=O)O[C@H]3c3ccoc3)[C@]12C ZINC000003978306 560192371 /nfs/dbraw/zinc/19/23/71/560192371.db2.gz MUUQATOBEVXSBH-CJUVLFFZSA-N 0 0 482.573 4.561 1 0 in-vitro JJAFRN Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccccc1C ZINC000001341507 562919927 /nfs/dbraw/zinc/91/99/27/562919927.db2.gz JZKZZFHKPCZALX-VWLOTQADSA-N 0 0 464.635 4.864 3 0 JJAFRN O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1oc2cc([O-])ccc2c(=O)c1-c1ccc(O)cc1 ZINC000001488901 562920338 /nfs/dbraw/zinc/92/03/38/562920338.db2.gz YAQQHLLRQUFZIM-UHFFFAOYSA-N 0 0 485.536 4.967 1 0 JJAFRN CCCCc1cn(-c2ccccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1 ZINC000001538532 562920694 /nfs/dbraw/zinc/92/06/94/562920694.db2.gz MNRJNBDYGPNZPG-UHFFFAOYSA-N 0 0 465.561 4.580 1 0 JJAFRN C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2ccccc21)C(=O)Nc1ccccc1 ZINC000001547909 562921123 /nfs/dbraw/zinc/92/11/23/562921123.db2.gz SIXCSUPVBMXKDU-SIBVEZHUSA-N 0 0 499.998 4.978 1 0 JJAFRN CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Nc1cc(OC)c(OC)c(OC)c1 ZINC000001856551 562923496 /nfs/dbraw/zinc/92/34/96/562923496.db2.gz FZBMIYHQEOXBKJ-UHFFFAOYSA-N 0 0 451.401 4.595 1 0 JJAFRN O=C(Nc1nc2cc(Cl)ccc2s1)[C@H]1CCCN(S(=O)(=O)c2cccc3cccnc32)C1 ZINC000002929162 562926144 /nfs/dbraw/zinc/92/61/44/562926144.db2.gz UWLQCJJVPZRTNH-HNNXBMFYSA-N 0 0 487.006 4.537 3 0 JJAFRN O=C(c1ccccc1)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000003648350 562927573 /nfs/dbraw/zinc/92/75/73/562927573.db2.gz NPFQJNZGTLUOEJ-UHFFFAOYSA-N 0 0 464.930 4.585 1 0 JJAFRN C=Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc(C(N)=[NH2+])cc2)c1 ZINC000003971974 562931242 /nfs/dbraw/zinc/93/12/42/562931242.db2.gz FCTCJAGJUHHZDO-UHFFFAOYSA-N 0 0 484.556 4.617 1 0 JJAFRN COc1cccc(Nc2ncc3nc(CCc4ccccc4)c(=O)n(Cc4cccs4)c3n2)c1 ZINC000004238667 562932862 /nfs/dbraw/zinc/93/28/62/562932862.db2.gz OJBYFMNFYNLAPW-UHFFFAOYSA-N 0 0 469.570 4.834 1 0 JJAFRN COc1ccc(Cl)cc1Nc1ncnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c21 ZINC000004799575 562933739 /nfs/dbraw/zinc/93/37/39/562933739.db2.gz IHJRMQXHNMDZCU-UHFFFAOYSA-N 0 0 467.016 4.826 3 0 aggregator JJAFRN O=C1CC(C[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)OCc2ccccc2)CC(=O)N1 ZINC000005539212 562934102 /nfs/dbraw/zinc/93/41/02/562934102.db2.gz WOSIQXBUXBWKIH-IZLXSDGUSA-N 0 0 487.596 4.817 1 0 JJAFRN COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccccc3)[C@@H]3CO[C@@H](OC)[C@@H]32)OCO4)cc(OC)c1O ZINC000005734243 562934726 /nfs/dbraw/zinc/93/47/26/562934726.db2.gz SYASBYQWDNGWKR-AAYSASLGSA-N 0 0 491.540 4.672 1 0 JJAFRN COC(=O)C1=Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc(c23)[C@@H](C=C(C)C)N1C(C)=O ZINC000005811059 562934955 /nfs/dbraw/zinc/93/49/55/562934955.db2.gz FUHVOEYHNHOQIJ-HSZRJFAPSA-N 0 0 478.570 4.570 1 0 JJAFRN COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@@H]3COC[C@@H]32)OCO4)cc(OC)c1O ZINC000005855736 562935610 /nfs/dbraw/zinc/93/56/10/562935610.db2.gz VLPHGXXQYKICOE-PMWPQBSLSA-N 0 0 479.504 4.839 1 0 JJAFRN O=C1NC(=O)C(=C2CN(Cc3ccc(/C=C/c4ccccc4)cc3)S(=O)(=O)c3ccccc32)S1 ZINC000006011853 562936387 /nfs/dbraw/zinc/93/63/87/562936387.db2.gz QQFWOXRXMMSVEV-HOLJHOGPSA-N 0 0 488.590 4.756 1 0 JJAFRN COC(=O)c1ccc([C@H](/C=C/[C@@H](C)C(=O)NCc2ccccc2)NC(=O)OCc2ccccc2)cc1 ZINC000008020565 562938627 /nfs/dbraw/zinc/93/86/27/562938627.db2.gz QTNNKFXPEYVMTC-LYEGODGUSA-N 0 0 486.568 4.949 1 0 JJAFRN C[C@]1(C(=O)NCCc2c[nH]c3ccccc23)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1 ZINC000008022299 562938671 /nfs/dbraw/zinc/93/86/71/562938671.db2.gz GARAYVIASXFONQ-SETSBSEESA-N 0 0 463.581 4.909 3 0 JJAFRN COC(=O)CCCCCN1C(=O)N[C@H](c2ccccc2)C(C(=O)OCc2ccccc2)=C1C ZINC000008022202 562938704 /nfs/dbraw/zinc/93/87/04/562938704.db2.gz QZAYDXZAQOGXNO-XMMPIXPASA-N 0 0 450.535 4.504 3 0 JJAFRN COc1ccc(-c2cn3nc(N4CCC[C@@H](C(=O)Nc5ccc(C)c(C)c5)C4)sc3n2)cc1 ZINC000008591083 562942725 /nfs/dbraw/zinc/94/27/25/562942725.db2.gz FRQHSIJJUHPNDJ-LJQANCHMSA-N 0 0 461.591 4.938 1 0 JJAFRN Cc1c2c(nn1-c1ccccc1)c(N1CCC[C@H](C(=O)Nc3cc(F)ccc3F)C1)nnc2C ZINC000008594730 562943647 /nfs/dbraw/zinc/94/36/47/562943647.db2.gz HOPNSXHEAQCPEH-KRWDZBQOSA-N 0 0 462.504 4.566 3 0 JJAFRN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccco3)cnn2-c2ccc(F)cc2)CC1 ZINC000008597213 562944703 /nfs/dbraw/zinc/94/47/03/562944703.db2.gz PDJFKUSKDCCEPB-UHFFFAOYSA-N 0 0 468.529 4.649 1 0 JJAFRN CCn1c(C(=O)N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)cc2sccc21 ZINC000008605040 562946532 /nfs/dbraw/zinc/94/65/32/562946532.db2.gz LQULIBLJKVUPHY-UHFFFAOYSA-N 0 0 478.662 4.541 1 0 JJAFRN COc1ccc(-c2nc(Cn3c4c(c(C)nn4-c4ccccc4)c(C)cc3=O)c(C)o2)cc1OC ZINC000008605743 562946677 /nfs/dbraw/zinc/94/66/77/562946677.db2.gz LSDRYRSXVORFKM-UHFFFAOYSA-N 0 0 470.529 4.833 1 0 JJAFRN COc1cc(OC)c(NC(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)cc1Cl ZINC000008611662 562947777 /nfs/dbraw/zinc/94/77/77/562947777.db2.gz BILYLOXLKQLKQO-UHFFFAOYSA-N 0 0 465.937 4.882 1 0 JJAFRN COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 ZINC000008672229 562949778 /nfs/dbraw/zinc/94/97/78/562949778.db2.gz MJDAUSZYWQQRBL-RUZDIDTESA-N 0 0 463.603 4.523 3 0 JJAFRN C[C@@H](c1ccccc1)N(CC(=O)NC1CCCCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000008694160 562954613 /nfs/dbraw/zinc/95/46/13/562954613.db2.gz MFTIYQNDXGKMMQ-KRWDZBQOSA-N 0 0 468.541 4.906 3 0 JJAFRN COc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1OC ZINC000008829373 562955031 /nfs/dbraw/zinc/95/50/31/562955031.db2.gz YNIKPDZSPJTLJV-OZXSUGGESA-N 0 0 482.621 4.537 3 0 JJAFRN Cc1cccc(-n2ncc(C(=O)NC3CCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000009227967 562955749 /nfs/dbraw/zinc/95/57/49/562955749.db2.gz CRHHVLAPLNZBOJ-UHFFFAOYSA-N 0 0 452.599 4.968 3 0 JJAFRN COc1ccc(-c2ccc(C(=O)NC[C@@H]3Cc4cccc(-c5nc(C)cnc5C)c4O3)o2)cc1 ZINC000011882414 562957891 /nfs/dbraw/zinc/95/78/91/562957891.db2.gz BCSJIUBRMXBSCC-NRFANRHFSA-N 0 0 455.514 4.763 1 0 JJAFRN Cc1c(C(=O)N(C)Cc2cscn2)sc2ncnc(NC[C@H]3CCc4ccccc4O3)c12 ZINC000011995401 562958280 /nfs/dbraw/zinc/95/82/80/562958280.db2.gz VFZXOLXXBIKZFW-QGZVFWFLSA-N 0 0 465.604 4.534 1 0 JJAFRN CCO[C@@H](Cc1ccc(OCC[N@H+](C)C2c3ccccc3CCc3ccccc32)cc1)C(=O)[O-] ZINC000012358172 562959552 /nfs/dbraw/zinc/95/95/52/562959552.db2.gz YXUKYZQBPFMUTF-MHZLTWQESA-N 0 0 459.586 4.918 1 0 JJAFRN COc1ccc(Cl)cc1N(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccncc1 ZINC000013025435 562961167 /nfs/dbraw/zinc/96/11/67/562961167.db2.gz VXDUWWWPNNPNOY-QFIPXVFZSA-N 0 0 453.926 4.784 3 0 JJAFRN COc1ccc([N-]S(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CC[N@@H+]2CCC[C@H]2C1 ZINC000013441439 562963284 /nfs/dbraw/zinc/96/32/84/562963284.db2.gz DVALOPXWVWHIHY-SFHVURJKSA-N 0 0 492.066 4.957 1 0 JJAFRN Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccccc3c2)n1 ZINC000013442868 562963771 /nfs/dbraw/zinc/96/37/71/562963771.db2.gz AJXWWGYMFIDTSF-UHFFFAOYSA-N 0 0 482.565 4.901 1 0 JJAFRN C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1ccc2ccnc(N)c2c1 ZINC000013444918 562964049 /nfs/dbraw/zinc/96/40/49/562964049.db2.gz FLCBADIIGVYFAJ-OEAKJJBVSA-N 0 0 494.523 4.610 1 0 JJAFRN Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccc(N)cc5)cc4)c31)NC2=O ZINC000013450232 562964652 /nfs/dbraw/zinc/96/46/52/562964652.db2.gz OEWXUBUZOIUDPK-UHFFFAOYSA-N 0 0 457.555 4.765 1 0 JJAFRN COc1ccc(CNc2nc3c(ncn3C3CCC(O)CC3)c(NCc3ccc(OC)cc3)n2)cc1 ZINC000013470844 562965394 /nfs/dbraw/zinc/96/53/94/562965394.db2.gz WTXFVAGCQDPZDS-UHFFFAOYSA-N 0 0 488.592 4.544 1 0 JJAFRN COc1ccc2c(c1)oc(-c1ccc(OC)c(O)c1)c2[C@@H](O)c1cc(OC)c(OC)c(OC)c1 ZINC000013474200 562966663 /nfs/dbraw/zinc/96/66/63/562966663.db2.gz ZYLXYCHDBYWVOA-DEOSSOPVSA-N 0 0 466.486 4.930 1 0 JJAFRN CCCCc1ccc(NC(=S)N2CCN(c3ncnc4cc(OC)c(OC)cc43)CC2)cc1 ZINC000013474817 562966794 /nfs/dbraw/zinc/96/67/94/562966794.db2.gz FBBYERPDTXXBTR-UHFFFAOYSA-N 0 0 465.623 4.509 1 0 JJAFRN CN1c2ccccc2C(C2CC2)=N[C@@H](NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C1=O ZINC000013488543 562968306 /nfs/dbraw/zinc/96/83/06/562968306.db2.gz PQGGRSQXWLHVRA-HXUWFJFHSA-N 0 0 483.412 4.585 1 0 JJAFRN CN1c2ccccc2C(C2CC2)=N[C@H](NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C1=O ZINC000013488542 562968318 /nfs/dbraw/zinc/96/83/18/562968318.db2.gz PQGGRSQXWLHVRA-FQEVSTJZSA-N 0 0 483.412 4.585 1 0 JJAFRN O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccnc2ccccc21 ZINC000013492666 562969870 /nfs/dbraw/zinc/96/98/70/562969870.db2.gz QCJZXZBQQQGNOA-UHFFFAOYSA-N 0 0 457.405 4.874 1 0 JJAFRN O=C(c1ccc(-c2cccnc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013493118 562970252 /nfs/dbraw/zinc/97/02/52/562970252.db2.gz VACBVKDJXVLWTI-SANMLTNESA-N 0 0 477.476 4.657 1 0 JJAFRN O=C(N[C@@H]1CCC[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C1)NC12CC3CC(CC(C3)C1)C2 ZINC000013493786 562970355 /nfs/dbraw/zinc/97/03/55/562970355.db2.gz QCNMZMFIHBGADO-YHJBDTKVSA-N 0 0 468.686 4.834 1 0 JJAFRN CO[C@@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 ZINC000013529099 562972081 /nfs/dbraw/zinc/97/20/81/562972081.db2.gz XCFPLLCIHJYTAQ-IAPPQJPRSA-N 0 0 478.608 4.708 1 0 JJAFRN Nc1nc2c(cnn2CCCc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn21 ZINC000013554853 562973661 /nfs/dbraw/zinc/97/36/61/562973661.db2.gz PMGPSJCSRZTJFV-UHFFFAOYSA-N 0 0 465.517 4.528 1 0 JJAFRN COc1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000013557979 562974161 /nfs/dbraw/zinc/97/41/61/562974161.db2.gz RDSOHYYMAFGGAD-UHFFFAOYSA-N 0 0 495.601 4.869 1 0 JJAFRN CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1CCC(C)(C)C ZINC000013559123 562974586 /nfs/dbraw/zinc/97/45/86/562974586.db2.gz MSOFGQNBTVRRIL-SFHVURJKSA-N 0 0 450.624 4.793 1 0 JJAFRN COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCCCCCC(=S)N1 ZINC000013559808 562975097 /nfs/dbraw/zinc/97/50/97/562975097.db2.gz CLRGUVWJZSHFDZ-KRWDZBQOSA-N 0 0 483.652 4.713 1 0 JJAFRN Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(Br)ccc(c32)C1=O ZINC000013588630 562977706 /nfs/dbraw/zinc/97/77/06/562977706.db2.gz UUNGLXQHFSQVJN-UHFFFAOYSA-N 0 0 480.362 4.980 1 0 JJAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000013600932 562978272 /nfs/dbraw/zinc/97/82/72/562978272.db2.gz IJCBNPJVZHJGCE-VXKWHMMOSA-N 0 0 470.610 4.619 1 0 JJAFRN O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(Br)ccc2[nH]1 ZINC000013601724 562978403 /nfs/dbraw/zinc/97/84/03/562978403.db2.gz GGWPNWVQJHDYOV-QFIPXVFZSA-N 0 0 491.320 4.615 1 0 JJAFRN CCc1c(C(=O)NCCCn2ccnc2)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 ZINC000013602542 562978494 /nfs/dbraw/zinc/97/84/94/562978494.db2.gz OKXGEMMGHMUBFJ-UHFFFAOYSA-N 0 0 474.512 4.594 1 0 JJAFRN COc1cc(CN(O)C(N)=O)cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 ZINC000013604030 562978550 /nfs/dbraw/zinc/97/85/50/562978550.db2.gz XQZGZWGKHSLUNL-UHFFFAOYSA-N 0 0 451.401 4.526 1 0 JJAFRN CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO ZINC000013634932 562979932 /nfs/dbraw/zinc/97/99/32/562979932.db2.gz BFJMLSQDUXDYEI-JTAQYXEDSA-N 0 0 460.368 4.837 3 0 JJAFRN CC(C)C[C@@H](CN(C)N=O)N(C[C@H](Cc1ccccc1)N(CCc1ccccc1)N=O)N=O ZINC000013659518 562982010 /nfs/dbraw/zinc/98/20/10/562982010.db2.gz VWRBUDHFVMAAIZ-ZEQRLZLVSA-N 0 0 454.575 4.835 3 0 JJAFRN CN1[C@H]2c3nc4cc5ccccc5cc4n3C[C@H]2C[C@H]1C(=O)NCc1cccc(Br)c1 ZINC000013660673 562982163 /nfs/dbraw/zinc/98/21/63/562982163.db2.gz IHBDJYMHOLWISV-YFXJRYMSSA-N 0 0 475.390 4.643 3 0 JJAFRN CN1[C@H]2c3nc4cc5ccccc5cc4n3C[C@H]2C[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 ZINC000013660790 562982172 /nfs/dbraw/zinc/98/21/72/562982172.db2.gz TYVJHYLGTWFVSW-YFXJRYMSSA-N 0 0 480.490 4.780 3 0 JJAFRN CC(C)(C)OC(=O)NCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn21 ZINC000013672436 562982728 /nfs/dbraw/zinc/98/27/28/562982728.db2.gz NWQOISHEOCXBGE-UHFFFAOYSA-N 0 0 484.944 4.824 1 0 JJAFRN COc1ccc(C(OCC[N@@H+]2CCC[C@H](C(=O)[O-])C2)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000013737898 562986320 /nfs/dbraw/zinc/98/63/20/562986320.db2.gz WARULQPHNNRCJG-QFIPXVFZSA-N 0 0 475.585 4.809 1 0 JJAFRN C[C@@H](O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1 ZINC000013738585 562986472 /nfs/dbraw/zinc/98/64/72/562986472.db2.gz IZBZXMFQVPZEGF-BRXVMWLGSA-N 0 0 479.621 4.676 1 0 JJAFRN 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TVOTUWSBAXNGEN-UHFFFAOYSA-N 0 0 477.931 4.686 1 0 JJAFRN CCc1c(Cc2cccc(Br)c2)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O ZINC000029058262 563093743 /nfs/dbraw/zinc/09/37/43/563093743.db2.gz WOEOEEQHUOVNNI-UHFFFAOYSA-N 0 0 473.392 4.669 1 0 JJAFRN CCOC(=O)c1[nH]c(C(=O)c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c1Br ZINC000029123817 563094365 /nfs/dbraw/zinc/09/43/65/563094365.db2.gz BQKLQYHEAXSDIY-UHFFFAOYSA-N 0 0 458.308 4.869 1 0 JJAFRN CNc1nnc(Cn2c3cc(Cl)c(Cl)cc3nc2-c2ccc(OC)c(OC)c2)s1 ZINC000029124464 563094421 /nfs/dbraw/zinc/09/44/21/563094421.db2.gz OHLFFUBTYPRNSY-UHFFFAOYSA-N 0 0 450.351 4.969 1 0 JJAFRN Cc1c2cc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)ccc2oc1C(=O)N(C)CCc1ccccc1 ZINC000029126983 563095459 /nfs/dbraw/zinc/09/54/59/563095459.db2.gz PLYULNVAQNVGLF-KDURUIRLSA-N 0 0 468.619 4.723 1 0 JJAFRN CC(C)Nc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1 ZINC000029128128 563096050 /nfs/dbraw/zinc/09/60/50/563096050.db2.gz AVSVDPPALUYPPZ-UHFFFAOYSA-N 0 0 496.522 4.637 1 0 JJAFRN CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2cccc(C)c2)=NN1 ZINC000029203815 563098187 /nfs/dbraw/zinc/09/81/87/563098187.db2.gz MYCPVZBCLRLHFR-UHFFFAOYSA-N 0 0 460.404 4.713 1 0 JJAFRN O[C@H]1CCC[N@H+](CCCNc2nc([N-]c3nc(-c4ccccc4)cs3)nc3ccccc32)C1 ZINC000029205269 563098299 /nfs/dbraw/zinc/09/82/99/563098299.db2.gz DWXZBLWZRUENHM-IBGZPJMESA-N 0 0 460.607 4.756 1 0 JJAFRN CCCCN(C)C(=O)c1ccc(CO[C@@H](COCc2ccc(OC)cc2)Cn2ccnc2)cc1 ZINC000029345227 563101284 /nfs/dbraw/zinc/10/12/84/563101284.db2.gz IPEQXMFAYZQNNA-AREMUKBSSA-N 0 0 465.594 4.566 1 0 JJAFRN CCCCN(C)C(=O)c1ccc(CO[C@H](COCc2ccc(OC)cc2)Cn2ccnc2)cc1 ZINC000029345230 563101300 /nfs/dbraw/zinc/10/13/00/563101300.db2.gz IPEQXMFAYZQNNA-SANMLTNESA-N 0 0 465.594 4.566 1 0 JJAFRN COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccccc1)C(C)=O ZINC000029396930 563102189 /nfs/dbraw/zinc/10/21/89/563102189.db2.gz HBGPRTBJHAWGRL-AREMUKBSSA-N 0 0 483.612 4.885 1 0 JJAFRN Cc1cn([C@@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H]2F)c(=O)nc1N 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ZINC000008604086 562946252 /nfs/dbraw/zinc/94/62/52/562946252.db2.gz HKKXPTORGOXBEW-UHFFFAOYSA-N 0 0 464.953 4.803 1 0 JJAFRN CCc1ccc(-n2nc(C)c3c2n(CC(=O)Nc2cc(Cl)ccc2OC)c(=O)cc3C)cc1 ZINC000008604360 562946317 /nfs/dbraw/zinc/94/63/17/562946317.db2.gz APGYKPVXRAQPHD-UHFFFAOYSA-N 0 0 464.953 4.667 1 0 JJAFRN CCc1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000008610743 562947650 /nfs/dbraw/zinc/94/76/50/562947650.db2.gz XCYLZGZYSWJYJZ-QFIPXVFZSA-N 0 0 467.573 4.716 1 0 JJAFRN COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NCc2ccco2)c1 ZINC000008682046 562951347 /nfs/dbraw/zinc/95/13/47/562951347.db2.gz WOEIFSIYKOKBNF-LEWJYISDSA-N 0 0 472.291 4.662 1 0 JJAFRN CCOc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2c1C ZINC000009673207 562956794 /nfs/dbraw/zinc/95/67/94/562956794.db2.gz WKIPITWCGDNMDT-HDICACEKSA-N 0 0 484.618 4.737 1 0 JJAFRN O=C(c1ccccc1F)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@H]1CCCO1 ZINC000011996388 562958354 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/nfs/dbraw/zinc/96/55/05/562965505.db2.gz KKNFPZSPEHSKQU-FQEVSTJZSA-N 0 0 474.504 4.641 1 0 JJAFRN NC(=O)N1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000013487417 562967750 /nfs/dbraw/zinc/96/77/50/562967750.db2.gz IUUBIFKGJJLFPL-LJQANCHMSA-N 0 0 475.433 4.678 1 0 JJAFRN [O-][n+]1ccc(C[C@@H](c2ccc(N3CCCC3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013487914 562967998 /nfs/dbraw/zinc/96/79/98/562967998.db2.gz WKELFFXNLPITJQ-LJQANCHMSA-N 0 0 477.458 4.893 1 0 JJAFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3ccc(-c4ccccc4)cc3)=NO2)cc1 ZINC000013489894 562968999 /nfs/dbraw/zinc/96/89/99/562968999.db2.gz LLVJLVXHUYXINR-SANMLTNESA-N 0 0 497.576 4.800 1 0 JJAFRN CC(C)(O)c1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cn1 ZINC000013521141 562970873 /nfs/dbraw/zinc/97/08/73/562970873.db2.gz BUDOEDOHAZRHPB-NRFANRHFSA-N 0 0 470.516 4.850 1 0 JJAFRN CC(C)(O)c1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cn1 ZINC000013521147 562970901 /nfs/dbraw/zinc/97/09/01/562970901.db2.gz BUDOEDOHAZRHPB-OAQYLSRUSA-N 0 0 470.516 4.850 1 0 JJAFRN CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(N)c2)c2cc(N(C)C)ccc2S(=O)(=O)N1C ZINC000013553981 562973503 /nfs/dbraw/zinc/97/35/03/562973503.db2.gz GGDKNYPWJCZLCW-JWQCQUIFSA-N 0 0 473.683 4.581 1 0 JJAFRN CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C/I)[C@@H]2CCc3cc(O)ccc3[C@@H]12 ZINC000013556102 562973699 /nfs/dbraw/zinc/97/36/99/562973699.db2.gz OODBRCOEGXETBA-JBCZNIOISA-N 0 0 454.348 4.553 1 0 JJAFRN CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3CO)[nH]c(=O)c12 ZINC000013585170 562976285 /nfs/dbraw/zinc/97/62/85/562976285.db2.gz TYIGVUBZPQNYTD-UHFFFAOYSA-N 0 0 463.752 4.715 1 0 JJAFRN Cn1cnnc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C ZINC000013587813 562977329 /nfs/dbraw/zinc/97/73/29/562977329.db2.gz QQNBNRKLJSPBKX-AREMUKBSSA-N 0 0 491.378 4.925 1 0 JJAFRN Cn1cnnc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C ZINC000013587814 562977331 /nfs/dbraw/zinc/97/73/31/562977331.db2.gz QQNBNRKLJSPBKX-SANMLTNESA-N 0 0 491.378 4.925 1 0 JJAFRN O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc(SC(F)(F)F)c1 ZINC000013601633 562978354 /nfs/dbraw/zinc/97/83/54/562978354.db2.gz SHKCMOMRFTZMOF-HXUWFJFHSA-N 0 0 455.461 4.844 1 0 JJAFRN CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(OC)c([C@H](O)c3ccc(F)cc3)c2)c(C)c1 ZINC000013602456 562978431 /nfs/dbraw/zinc/97/84/31/562978431.db2.gz XJRSOPNLGPSYCH-HSZRJFAPSA-N 0 0 467.493 4.827 1 0 JJAFRN Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc2ncc(N3CC[NH+](C)CC3)cc2c1 ZINC000013645859 562980707 /nfs/dbraw/zinc/98/07/07/562980707.db2.gz GVCPIKGUADPSJE-UHFFFAOYSA-N 0 0 487.050 4.964 1 0 JJAFRN CCCn1c(=O)c2c([nH]c3nc(-c4ccc(-c5ccccc5)cc4)cn32)n(Cc2ccccc2)c1=O ZINC000013648054 562980847 /nfs/dbraw/zinc/98/08/47/562980847.db2.gz BVGMOOZZMAZRCV-UHFFFAOYSA-N 0 0 475.552 4.931 1 0 JJAFRN CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO ZINC000013657039 562981932 /nfs/dbraw/zinc/98/19/32/562981932.db2.gz SKAYPNWMCINWIB-HFMPRLQTSA-N 0 0 474.395 4.515 3 0 JJAFRN CN1[C@H]2c3nc4cc(Cl)c(Cl)cc4n3C[C@H]2C[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 ZINC000013660737 562982182 /nfs/dbraw/zinc/98/21/82/562982182.db2.gz KFOFGJJUXVSXPN-ZUSMLRIVSA-N 0 0 499.320 4.933 3 0 JJAFRN CC(C)=CCn1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(-c3ccco3)nc21 ZINC000013672039 562982706 /nfs/dbraw/zinc/98/27/06/562982706.db2.gz FKTKRJGYATWTBW-UHFFFAOYSA-N 0 0 462.901 4.998 1 0 JJAFRN CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(CO)cc2)[C@H]1O ZINC000013673020 562982765 /nfs/dbraw/zinc/98/27/65/562982765.db2.gz ZGOPXRRIEDEGAJ-CLJLJLNGSA-N 0 0 473.679 4.892 1 0 JJAFRN CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(N)c2)[C@H]1O ZINC000013673033 562982842 /nfs/dbraw/zinc/98/28/42/562982842.db2.gz WIMIAOPXCGNHRQ-JWQCQUIFSA-N 0 0 458.668 4.982 1 0 JJAFRN CNc1cccc(NC(=O)CN2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 ZINC000013685052 562984321 /nfs/dbraw/zinc/98/43/21/562984321.db2.gz NTPIPONALYREJR-UHFFFAOYSA-N 0 0 497.599 4.977 1 0 JJAFRN O=C(CCCCCCC/C=C\CCOC(=O)c1ccccc1)N[C@H](CO)Cc1ccc(O)cc1 ZINC000013685177 562984348 /nfs/dbraw/zinc/98/43/48/562984348.db2.gz SKVDFCMNTDMWJH-RSXIBPCNSA-N 0 0 467.606 4.946 1 0 JJAFRN CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@@H](c3cccnc3)N2)c2cccc(OCc3ccccc3)c21 ZINC000013737518 562986121 /nfs/dbraw/zinc/98/61/21/562986121.db2.gz GICSEUMPYUINDH-NVQXNPDNSA-N 0 0 486.597 4.732 1 0 JJAFRN O=C1CN[C@@H](Cc2c[nH]c3ccccc23)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000013740635 562986813 /nfs/dbraw/zinc/98/68/13/562986813.db2.gz XHBXPLNFUMURDR-KRWDZBQOSA-N 0 0 455.402 4.749 1 0 JJAFRN CCCCc1nc(-c2cnccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013742403 562987486 /nfs/dbraw/zinc/98/74/86/562987486.db2.gz LCMJVAYPAKYSOR-UHFFFAOYSA-N 0 0 493.571 4.970 1 0 JJAFRN CCCCN(CCCC)C(=O)C[N@@H+]1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760921 562989719 /nfs/dbraw/zinc/98/97/19/562989719.db2.gz FLKHEWXEYTUALG-KZQOYIJHSA-N 0 0 496.648 4.974 1 0 JJAFRN CCOc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Br)c2ccccc21 ZINC000013761261 562989842 /nfs/dbraw/zinc/98/98/42/562989842.db2.gz NIWKHEZQCOEGDD-UHFFFAOYSA-N 0 0 482.422 4.553 1 0 JJAFRN C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NN1CCCCCC1 ZINC000013776500 562990927 /nfs/dbraw/zinc/99/09/27/562990927.db2.gz UVCYUMJOUAVORG-NQDKFOQASA-N 0 0 492.664 4.927 1 0 JJAFRN CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCc4ccccc43)c2)CC1 ZINC000013779664 562991578 /nfs/dbraw/zinc/99/15/78/562991578.db2.gz CBLUNKVNKSMVMO-UHFFFAOYSA-N 0 0 455.602 4.999 1 0 JJAFRN CCN1c2ncc(COc3ccnc(C(F)(F)F)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 ZINC000013780571 562991871 /nfs/dbraw/zinc/99/18/71/562991871.db2.gz BIKSKZHGVCCQDN-UHFFFAOYSA-N 0 0 463.847 4.871 1 0 JJAFRN CCCCN(CC)c1nc(C)nc2c1nnn2-c1ccc(Br)cc1Br ZINC000013794949 562993023 /nfs/dbraw/zinc/99/30/23/562993023.db2.gz MGRGCCUUNGWETM-UHFFFAOYSA-N 0 0 468.197 4.670 1 0 JJAFRN COC(=O)Nc1cccc(CN2c3ccccc3CC[C@@H](NC(=O)Nc3ccccc3)C2=O)c1 ZINC000013798984 562993655 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ZINC000028527342 563068095 /nfs/dbraw/zinc/06/80/95/563068095.db2.gz QTADOMYSQSLIJF-UHFFFAOYSA-N 0 0 468.557 4.860 1 0 JJAFRN COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(N3CCN(c4ccccc4)CC3)n2)c1 ZINC000028527523 563068205 /nfs/dbraw/zinc/06/82/05/563068205.db2.gz FBSKEMVZJMUVAS-UHFFFAOYSA-N 0 0 468.557 4.860 1 0 JJAFRN CCC(CC)(c1ccc(NC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 ZINC000028528439 563068245 /nfs/dbraw/zinc/06/82/45/563068245.db2.gz DMCUZJAZGBRFBJ-BVAGGSTKSA-N 0 0 457.655 4.960 1 0 JJAFRN CC(=O)N1CC[C@@H](C)c2cc(F)cc(CCN3CCN(c4nsc5ccccc54)CC3)c21 ZINC000028528904 563068345 /nfs/dbraw/zinc/06/83/45/563068345.db2.gz BETWUWMSXSUSED-QGZVFWFLSA-N 0 0 452.599 4.660 1 0 JJAFRN CC(C)(CO)Nc1nc(SCc2cccc(Oc3ccccc3)c2)nc2nc(N)sc21 ZINC000028569750 563070572 /nfs/dbraw/zinc/07/05/72/563070572.db2.gz QWRGGCMIFUMWCL-UHFFFAOYSA-N 0 0 453.593 4.936 1 0 JJAFRN COc1cc2c(cc1OCCCCCCNC(=O)c1cc3ccccc3[nH]1)N=C[C@@H]1CCCN1C2=O ZINC000028570622 563070792 /nfs/dbraw/zinc/07/07/92/563070792.db2.gz UWGVFEIQEGDMFX-FQEVSTJZSA-N 0 0 488.588 4.866 1 0 JJAFRN C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12 ZINC000028639832 563072121 /nfs/dbraw/zinc/07/21/21/563072121.db2.gz FGIYCQIAITURAD-GFCCVEGCSA-N 0 0 458.898 4.671 1 0 JJAFRN CC(=O)Nc1nc2c(cccc2Oc2cc(N3CCN([C@@H](C)c4cccc(F)c4)CC3)ncn2)s1 ZINC000028702011 563074535 /nfs/dbraw/zinc/07/45/35/563074535.db2.gz CBSJIXIPUARMRT-INIZCTEOSA-N 0 0 492.580 4.859 1 0 JJAFRN COc1cc2c(cc1[N-]S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CC[N@H+](C)CC2 ZINC000028704268 563075168 /nfs/dbraw/zinc/07/51/68/563075168.db2.gz ZVIRWXRCUVYDPI-UHFFFAOYSA-N 0 0 456.995 4.847 1 0 JJAFRN Cc1cc(Nc2ncnc3cnc(N(C)C)cc32)ccc1OC1CCN(C(=O)CC(C)(C)C)CC1 ZINC000028706374 563075483 /nfs/dbraw/zinc/07/54/83/563075483.db2.gz XFZZOYBVFSUOKN-UHFFFAOYSA-N 0 0 476.625 4.949 1 0 JJAFRN COc1ccc(-n2c3cssc-3c(NC(=O)c3cc(O)c(C(C)C)c(O)c3)c2=O)c(OC)c1 ZINC000028714470 563077605 /nfs/dbraw/zinc/07/76/05/563077605.db2.gz HKMDYFQLCWHWMO-UHFFFAOYSA-N 0 0 486.571 4.869 1 0 JJAFRN CCc1ccccc1N(CC(=O)OCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000028823305 563081574 /nfs/dbraw/zinc/08/15/74/563081574.db2.gz FHJNPJGNZBBNHS-UHFFFAOYSA-N 0 0 453.560 4.505 1 0 JJAFRN Cc1c(C(=O)NC[C@@](O)(C[C@@]2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1 ZINC000028824200 563081807 /nfs/dbraw/zinc/08/18/07/563081807.db2.gz WKLXPIONPIEMBZ-RPBOFIJWSA-N 0 0 471.523 4.888 1 0 JJAFRN COc1cc(CNC(=S)N[C@@H](CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)ccc1O ZINC000028881697 563084763 /nfs/dbraw/zinc/08/47/63/563084763.db2.gz OZIVKTYPDVHLIB-NRFANRHFSA-N 0 0 472.651 4.572 1 0 JJAFRN O=C1NC(=S)SC1=Cc1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CO2 ZINC000028883239 563084833 /nfs/dbraw/zinc/08/48/33/563084833.db2.gz XSPWCGUXWMKJFR-PXNMLYILSA-N 0 0 450.463 4.960 1 0 JJAFRN CCOC(=O)CCc1cn(C[C@@](O)(Cn2cncn2)c2ccc(Cl)cc2Cl)c2ccccc12 ZINC000028894965 563085587 /nfs/dbraw/zinc/08/55/87/563085587.db2.gz NDWBXILDSLQAGJ-XMMPIXPASA-N 0 0 487.387 4.623 1 0 JJAFRN CC(C)(C)C(=O)OCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1 ZINC000028897352 563085805 /nfs/dbraw/zinc/08/58/05/563085805.db2.gz CVPSVBFSEFEFEY-UHFFFAOYSA-N 0 0 473.554 4.906 1 0 JJAFRN Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(OC(F)F)nn1-c1ncccc1Cl ZINC000028956909 563088366 /nfs/dbraw/zinc/08/83/66/563088366.db2.gz BYZPUFVTFPWTAI-UHFFFAOYSA-N 0 0 498.317 4.874 1 0 JJAFRN Cc1ccc(NC(=O)[C@H](NC(=O)Cc2ccccc2)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1 ZINC000028976496 563090227 /nfs/dbraw/zinc/09/02/27/563090227.db2.gz LWHPJSYHXUBMMH-MUUNZHRXSA-N 0 0 492.579 4.868 1 0 JJAFRN O=S(=O)(c1c2cc(Br)ccc2[nH]c1-c1nc(-c2ccccc2)c[nH]1)N1CCCC1 ZINC000029039020 563091098 /nfs/dbraw/zinc/09/10/98/563091098.db2.gz VHRRAFUAHWJGOP-UHFFFAOYSA-N 0 0 471.380 4.772 1 0 JJAFRN C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c21)C(=O)N(C)C ZINC000029041319 563091653 /nfs/dbraw/zinc/09/16/53/563091653.db2.gz BBJFDODASSZYKE-QGZVFWFLSA-N 0 0 484.535 4.766 1 0 JJAFRN CN(CC(=O)N1CCC[C@@H](c2ccccc2)[C@@H]1CN1CCOCC1)c1ccc(Cl)c(Cl)c1 ZINC000029043844 563092080 /nfs/dbraw/zinc/09/20/80/563092080.db2.gz QJEQMNOHVFVNGZ-URXFXBBRSA-N 0 0 476.448 4.537 1 0 JJAFRN CCOc1ccc(Cc2nc3cc(S(=O)(=O)CC)c(Cl)cc3n2CC2CCOCC2)cc1 ZINC000029046963 563092528 /nfs/dbraw/zinc/09/25/28/563092528.db2.gz UXWNOIVBGXLRRS-UHFFFAOYSA-N 0 0 477.026 4.899 1 0 JJAFRN O=C(c1cc2c(cc1Br)OC(c1ccccc1)(c1ccccc1)O2)N1CCOCC1 ZINC000029054575 563093437 /nfs/dbraw/zinc/09/34/37/563093437.db2.gz MUGUIPZHIXFYJB-UHFFFAOYSA-N 0 0 466.331 4.594 1 0 JJAFRN CC(C)c1cc(Oc2c(Br)cc(C[C@H]3NC(=O)NC3=O)cc2Br)ccc1O ZINC000029123947 563094335 /nfs/dbraw/zinc/09/43/35/563094335.db2.gz GDJGCPWBLBITAY-OAHLLOKOSA-N 0 0 498.171 4.583 1 0 JJAFRN CCCNc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1 ZINC000029128130 563096075 /nfs/dbraw/zinc/09/60/75/563096075.db2.gz RDIYHPCEDLSJLN-UHFFFAOYSA-N 0 0 496.522 4.639 1 0 JJAFRN Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N5CCOCC5)c43)cc2C)cn1 ZINC000029129797 563096773 /nfs/dbraw/zinc/09/67/73/563096773.db2.gz SHUGRJASNGVPQD-HXUWFJFHSA-N 0 0 499.571 4.804 1 0 JJAFRN NS(=O)(=O)c1ccc(-c2nc(NCc3cc4ccccc4s3)cc(C(F)(F)F)n2)cc1 ZINC000029132292 563097290 /nfs/dbraw/zinc/09/72/90/563097290.db2.gz IOKHVTVGMYVISS-UHFFFAOYSA-N 0 0 464.494 4.637 1 0 JJAFRN COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(C)cc3)c2cc1C(N)=O ZINC000029134179 563097764 /nfs/dbraw/zinc/09/77/64/563097764.db2.gz CEIYRBYXRSULDG-UHFFFAOYSA-N 0 0 484.512 4.874 1 0 JJAFRN COc1cc(NC(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc(C(F)(F)F)c1 ZINC000029135196 563098036 /nfs/dbraw/zinc/09/80/36/563098036.db2.gz SAMUPTPDFIDHGA-UHFFFAOYSA-N 0 0 486.425 4.874 1 0 JJAFRN COc1ccc(COC[C@H](Cn2ccnc2)OCc2ccc(C(=O)Oc3ccccc3)cc2)cc1 ZINC000029341437 563101044 /nfs/dbraw/zinc/10/10/44/563101044.db2.gz JUDHDJYBLZMRCV-MHZLTWQESA-N 0 0 472.541 4.913 1 0 JJAFRN CCC(=O)N(c1ccc(-c2cc(C(F)F)nn2-c2ccc(Cl)cc2)cc1)S(C)(=O)=O ZINC000029414162 563103411 /nfs/dbraw/zinc/10/34/11/563103411.db2.gz JYKORUNVPPUSRY-UHFFFAOYSA-N 0 0 453.898 4.833 1 0 JJAFRN CCOC(=O)/C=C1\CC(CC)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029464206 563103979 /nfs/dbraw/zinc/10/39/79/563103979.db2.gz SMAVFAOGHDJNBS-RCCKNPSSSA-N 0 0 473.577 4.910 1 0 JJAFRN Cc1cc(C(=O)N(C)c2cccc(F)c2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1 ZINC000029464997 563104043 /nfs/dbraw/zinc/10/40/43/563104043.db2.gz ZAESEWQPXNJSNS-UHFFFAOYSA-N 0 0 468.532 4.795 1 0 JJAFRN C[C@@H](NC(=O)c1cccc(-c2ccc(Cl)cc2)c1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000029552914 563106480 /nfs/dbraw/zinc/10/64/80/563106480.db2.gz DIKZHRFXIOLRQM-PUAOIOHZSA-N 0 0 482.918 4.583 1 0 JJAFRN Cc1cccc(C)c1NC(=O)CN1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1 ZINC000029569528 563107666 /nfs/dbraw/zinc/10/76/66/563107666.db2.gz KARXXTJAEJFFRT-UHFFFAOYSA-N 0 0 468.605 4.611 1 0 JJAFRN Cc1ccc(OC[C@@H]2O[C@H](n3cnc4c3ncnc4Cl)C[C@@H]2Oc2ccc(C)cc2)cc1 ZINC000031871759 563108762 /nfs/dbraw/zinc/10/87/62/563108762.db2.gz PKEBFWDTGKVWKA-ACRUOGEOSA-N 0 0 450.926 4.911 1 0 JJAFRN O=C1Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2[C@@]12c1c(cc(O)cc1O)O[C@H]2c1cccc(O)c1 ZINC000031909202 563109124 /nfs/dbraw/zinc/10/91/24/563109124.db2.gz KGEBEOHZPNIDOO-MPQXQVKGSA-N 0 0 496.471 4.724 1 0 JJAFRN C[C@H](O)c1cccc(CN2C(=O)N(Cc3cccc([C@H](C)O)c3)[C@H]3[C@@H]2CS[C@H]3CCCCCO)c1 ZINC000032017157 563109307 /nfs/dbraw/zinc/10/93/07/563109307.db2.gz YAVVBUPIJGQGPK-OYRJNNPGSA-N 0 0 498.689 4.636 1 0 JJAFRN O[C@]12CCCCCC[C@@H]3CCN4CCC[C@](O)(CCCCCC[C@@H]5CCN(CCC1)[C@H]2O5)[C@@H]4O3 ZINC000033817780 563110870 /nfs/dbraw/zinc/11/08/70/563110870.db2.gz XBUGUOQUMLNGNN-BNNSEFEDSA-N 0 0 478.718 4.565 1 0 JJAFRN COC(=O)CCC/C=C(/c1cc2c(OC)noc2c(C)c1)c1cc2c(oc(=O)n2C)c(C)c1 ZINC000034086799 563112078 /nfs/dbraw/zinc/11/20/78/563112078.db2.gz WAPWHHZECGQMDY-LSCVHKIXSA-N 0 0 450.491 4.673 1 0 JJAFRN CCOC(=O)C1=CC[C@@H](c2ccccc2C(F)(F)F)N(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000034131789 563112263 /nfs/dbraw/zinc/11/22/63/563112263.db2.gz AHPBRSVDJPKEIY-FQEVSTJZSA-N 0 0 453.482 4.639 3 0 JJAFRN C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000034581131 563113853 /nfs/dbraw/zinc/11/38/53/563113853.db2.gz SLOJLKRVUQPACK-FPOVZHCZSA-N 0 0 456.550 4.665 1 0 JJAFRN O=C(CCc1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1 ZINC000034587474 563113953 /nfs/dbraw/zinc/11/39/53/563113953.db2.gz DYGCSVJUSRRMNV-UHFFFAOYSA-N 0 0 482.506 4.634 1 0 JJAFRN Cc1cccc(C)c1-n1nnnc1[C@@H](c1cccs1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000034643377 563114419 /nfs/dbraw/zinc/11/44/19/563114419.db2.gz SDKAAJQAPPFNAC-WQZBXLAZSA-N 0 0 470.646 4.761 3 0 JJAFRN CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2F)C1 ZINC000034984677 563117791 /nfs/dbraw/zinc/11/77/91/563117791.db2.gz TYQDNAMKCKQGHS-UHFFFAOYSA-N 0 0 462.565 4.625 1 0 JJAFRN COC(=O)C[C@@H](c1cccnc1)[C@H](C(=O)N(C(C)C)C(C)C)c1cccc(Br)c1 ZINC000034987502 563118131 /nfs/dbraw/zinc/11/81/31/563118131.db2.gz FEDGSONKMDUYSF-RBBKRZOGSA-N 0 0 461.400 4.920 1 0 JJAFRN COC(=O)CCNC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000035050536 563118513 /nfs/dbraw/zinc/11/85/13/563118513.db2.gz OMRLRYXSQPOWGP-UAJKYJIQSA-N 0 0 473.654 4.813 1 0 JJAFRN O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(-c3cccs3)nc3cc(Cl)ccc32)CC1 ZINC000035580558 563120298 /nfs/dbraw/zinc/12/02/98/563120298.db2.gz YITOXXLGDDQMLE-UHFFFAOYSA-N 0 0 488.997 4.662 1 0 JJAFRN CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(I)cc2)cc1 ZINC000035821691 563120608 /nfs/dbraw/zinc/12/06/08/563120608.db2.gz NIUAGEVCVWHMTA-UHFFFAOYSA-N 0 0 492.260 4.566 1 0 JJAFRN CCc1nc(Cl)c(C2C(C(=O)OC3CCCC3)=C(C)NC(C)=C2C(=O)OC2CCCC2)[nH]1 ZINC000035880170 563121009 /nfs/dbraw/zinc/12/10/09/563121009.db2.gz IXTSDYBYXLMNIS-UHFFFAOYSA-N 0 0 461.990 4.832 1 0 JJAFRN Cc1cccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)c1 ZINC000036089343 563122034 /nfs/dbraw/zinc/12/20/34/563122034.db2.gz HPOUQSRZENVPHH-UHFFFAOYSA-N 0 0 459.981 4.771 1 0 JJAFRN CN(C)C(=O)CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2 ZINC000036126705 563122508 /nfs/dbraw/zinc/12/25/08/563122508.db2.gz JWTBNTCDSNQIDW-NDEPHWFRSA-N 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CC(=O)O[C@H](C)OC(=O)N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4O)c3O)cc2c1 ZINC000036519557 563130758 /nfs/dbraw/zinc/13/07/58/563130758.db2.gz NKYIGJKBWYANSB-HNNXBMFYSA-N 0 0 473.485 4.874 1 0 JJAFRN COC(=O)c1ccc(CN2c3cccc(Br)c3[C@]3(CC(C)=C[C@@H](C)O3)C2=O)cc1 ZINC000038142221 563131354 /nfs/dbraw/zinc/13/13/54/563131354.db2.gz DNLQTVPWURVAKN-IQMFZBJNSA-N 0 0 456.336 4.733 3 0 JJAFRN COc1cc(C2=N[C@H](c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4n[nH]cc4c3)=C(C)N2)ccn1 ZINC000038211693 563133195 /nfs/dbraw/zinc/13/31/95/563133195.db2.gz XJEJCCXXTNIOJF-HSZRJFAPSA-N 0 0 490.926 4.763 1 0 JJAFRN CSc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1 ZINC000038658336 563135219 /nfs/dbraw/zinc/13/52/19/563135219.db2.gz XHGUXJHPFQFDCQ-OAHLLOKOSA-N 0 0 454.017 4.558 1 0 JJAFRN O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@]12CCCO2 ZINC000039071186 563136176 /nfs/dbraw/zinc/13/61/76/563136176.db2.gz IKWGVSISVZBXEI-RLXMVLCYSA-N 0 0 490.596 4.640 1 0 JJAFRN COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4)cn3)c2)cc(OC)c1OC ZINC000039232470 563136515 /nfs/dbraw/zinc/13/65/15/563136515.db2.gz RQEFLPVRZJPIAZ-UHFFFAOYSA-N 0 0 487.516 4.794 1 0 in-vitro JJAFRN COc1ccc(NC(=O)Cc2ccc(Nc3cc(N(C)c4cccc(C)c4)ncn3)cc2)cn1 ZINC000039300948 563136628 /nfs/dbraw/zinc/13/66/28/563136628.db2.gz HJAITOFINRHWQP-UHFFFAOYSA-N 0 0 454.534 4.881 1 0 JJAFRN O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC(c2nc3ccccc3[nH]2)CC1 ZINC000039353433 563136719 /nfs/dbraw/zinc/13/67/19/563136719.db2.gz HIVJOZPLMNUIIW-VWLOTQADSA-N 0 0 472.614 4.966 1 0 JJAFRN Cc1c(-n2c(C)nc3c(sc(=S)n3-c3ccc(Cl)cc3)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000040392585 563138030 /nfs/dbraw/zinc/13/80/30/563138030.db2.gz WMKXZPYPHKWELT-UHFFFAOYSA-N 0 0 496.017 4.727 1 0 JJAFRN COc1cc([C@@H]2CC(=O)c3c(O)c(C/C=C(\C)C/C=C/C(C)(C)O)c(O)cc3O2)ccc1O ZINC000040392977 563138184 /nfs/dbraw/zinc/13/81/84/563138184.db2.gz SHWLJHMWQFNVAC-DETBAYCCSA-N 0 0 454.519 4.725 1 0 JJAFRN 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ZINC000040424019 563142660 /nfs/dbraw/zinc/14/26/60/563142660.db2.gz KKAPTAWCJOYXKJ-UHFFFAOYSA-N 0 0 458.986 4.893 1 0 JJAFRN CCOC(=O)c1sc2c(c1N)S(=O)(=O)c1cc(Cl)ccc1N2c1ccc(OC)cc1 ZINC000040429219 563143221 /nfs/dbraw/zinc/14/32/21/563143221.db2.gz MFWAZQSYFCKGTG-UHFFFAOYSA-N 0 0 464.952 4.785 1 0 JJAFRN C[C@@]1(O)CC[C@H]2[C@H]1CC=C(CO)[C@@H](CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)O[C@@H]3CC[C@]1(C)O)C2(C)C ZINC000040767408 563148500 /nfs/dbraw/zinc/14/85/00/563148500.db2.gz WWNUXCFWCRMYCN-IIOBYYNUSA-N 0 0 492.741 4.994 1 0 JJAFRN COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc32)C1)S(=O)(=O)c1cccc(Cl)c1 ZINC000040848541 563149710 /nfs/dbraw/zinc/14/97/10/563149710.db2.gz YJSNRRWHVBEGIG-DMZKTXOQSA-N 0 0 466.386 4.985 1 0 JJAFRN COc1cc([C@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O ZINC000040862662 563150413 /nfs/dbraw/zinc/15/04/13/563150413.db2.gz YHOYRZLJSAAOGW-WFQOKMFZSA-N 0 0 454.519 4.725 1 0 JJAFRN Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCN(S(=O)(=O)c5cccs5)C4)cc3)sc2c1 ZINC000040864922 563150839 /nfs/dbraw/zinc/15/08/39/563150839.db2.gz GPJJUWALCWFLAW-QGZVFWFLSA-N 0 0 483.640 4.983 1 0 JJAFRN COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cccs2)cn1 ZINC000040865814 563151046 /nfs/dbraw/zinc/15/10/46/563151046.db2.gz ZBZAQYGNIJWIIM-UHFFFAOYSA-N 0 0 451.573 4.918 1 0 JJAFRN C[C@@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1)CC(C)(C)C ZINC000040872796 563151535 /nfs/dbraw/zinc/15/15/35/563151535.db2.gz UTEMLOIUZLVPPE-HZGBXSETSA-N 0 0 458.473 4.652 1 0 JJAFRN CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C[C@@H]2CCCCO2)CC1 ZINC000040874018 563151888 /nfs/dbraw/zinc/15/18/88/563151888.db2.gz CXKGTZSQYOOQTD-SFHVURJKSA-N 0 0 491.481 4.504 1 0 JJAFRN Cc1cc(C(=O)N(C)Cc2ccccc2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1 ZINC000040875443 563152253 /nfs/dbraw/zinc/15/22/53/563152253.db2.gz SMAPJLFXDGIAPT-UHFFFAOYSA-N 0 0 464.569 4.651 1 0 JJAFRN O=C1C(=O)N(c2ccccc2Cl)C(=S)N1CCCNc1ccnc2cc(Cl)ccc21 ZINC000040880213 563152842 /nfs/dbraw/zinc/15/28/42/563152842.db2.gz AWINNCKSWGRNDJ-UHFFFAOYSA-N 0 0 459.358 4.504 1 0 JJAFRN CC(C)(C)OC(=O)n1ccc2cc(CNC(=O)N3CCN(Cc4ccc(F)cc4)CC3)ccc21 ZINC000040918317 563156253 /nfs/dbraw/zinc/15/62/53/563156253.db2.gz KWJZIRGHSFZOJH-UHFFFAOYSA-N 0 0 466.557 4.591 1 0 JJAFRN C[NH+](C)CCN1Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)[O-])cc3n2CC1=O ZINC000040919257 563156617 /nfs/dbraw/zinc/15/66/17/563156617.db2.gz OJSAUQMDYPYXPO-UHFFFAOYSA-N 0 0 459.590 4.958 1 0 JJAFRN CN(CCC[N@H+](C)Cc1ccc(C(=O)[O-])cc1)CC(=O)Nc1ccc(Oc2ccc(F)cc2)cc1 ZINC000040933982 563157040 /nfs/dbraw/zinc/15/70/40/563157040.db2.gz AGZATRQKWBZWEJ-UHFFFAOYSA-N 0 0 479.552 4.709 1 0 JJAFRN COC(=O)[C@@H](Cc1ccccc1)NC(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1 ZINC000040950625 563159508 /nfs/dbraw/zinc/15/95/08/563159508.db2.gz XZMLYFUVHNGFOQ-HHHXNRCGSA-N 0 0 465.549 4.627 1 0 JJAFRN O=C(NCCN1CCc2cc(F)ccc21)[C@@H](CC1CCCCC1)Nc1nc2ccccc2o1 ZINC000040951078 563159577 /nfs/dbraw/zinc/15/95/77/563159577.db2.gz BKAMPSRSQOUJKP-JOCHJYFZSA-N 0 0 450.558 4.897 1 0 JJAFRN O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3ccccc32)C[C@@H]1c1ccccc1 ZINC000040951992 563159753 /nfs/dbraw/zinc/15/97/53/563159753.db2.gz KWSTWVVXSGUPPV-RUZDIDTESA-N 0 0 462.615 4.994 1 0 JJAFRN COc1cc(C(C)C)c(Oc2cnc(NCC(F)(F)F)nc2N)cc1I ZINC000040972515 563161271 /nfs/dbraw/zinc/16/12/71/563161271.db2.gz WEHMBPFRZVWPRY-UHFFFAOYSA-N 0 0 482.244 4.562 1 0 JJAFRN COc1cccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)N[C@@H]2CCc3ccccc32)c1 ZINC000042891166 563163549 /nfs/dbraw/zinc/16/35/49/563163549.db2.gz IHIKZZHKYNNQTE-KAYWLYCHSA-N 0 0 486.612 4.658 1 0 JJAFRN COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)N(C)C2CCCCC2)cc1OC ZINC000042891193 563163586 /nfs/dbraw/zinc/16/35/86/563163586.db2.gz BADLGKGMDLCRRC-DEOSSOPVSA-N 0 0 496.648 4.654 1 0 JJAFRN COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC(F)F)c(OCC4CC4)c2)CS3)c1 ZINC000043011411 563164110 /nfs/dbraw/zinc/16/41/10/563164110.db2.gz RYEJSNBHBPXFLF-UHFFFAOYSA-N 0 0 488.516 4.711 3 0 JJAFRN CCOC(=O)c1cnn2c1nccc2-c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1 ZINC000043015160 563164526 /nfs/dbraw/zinc/16/45/26/563164526.db2.gz JIVQWFZRSLHDMU-UHFFFAOYSA-N 0 0 454.408 4.844 1 0 JJAFRN CCOC(=O)c1cnn2c1nccc2-c1cccc(NC(=O)c2cccc(OC(F)(F)F)c2)c1 ZINC000043018963 563164844 /nfs/dbraw/zinc/16/48/44/563164844.db2.gz UJQMWDXTLBSHIG-UHFFFAOYSA-N 0 0 470.407 4.724 1 0 JJAFRN CCCCCCSc1cc(C)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(C)c1 ZINC000043021572 563165034 /nfs/dbraw/zinc/16/50/34/563165034.db2.gz JCPLAMNBZJOBSS-UHFFFAOYSA-N 0 0 454.702 4.516 1 0 JJAFRN Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CNC(=O)C(C)C)c2n1 ZINC000043023670 563165197 /nfs/dbraw/zinc/16/51/97/563165197.db2.gz GCLIIFCMFQJTIG-UHFFFAOYSA-N 0 0 463.969 4.843 1 0 JJAFRN O=C(Nc1ccccc1)C1(N(C(=O)c2ccc(-n3cnnn3)cc2)c2ccccc2)CCCCC1 ZINC000043076124 563166695 /nfs/dbraw/zinc/16/66/95/563166695.db2.gz QHOIZHYIPMMLIC-UHFFFAOYSA-N 0 0 466.545 4.651 1 0 in-vitro JJAFRN COc1ccc(C(=O)Nc2ncc(Oc3cccc(C(F)(F)F)c3)s2)cc1OCCO ZINC000043076910 563166711 /nfs/dbraw/zinc/16/67/11/563166711.db2.gz BDUDAJMYKDJWFI-UHFFFAOYSA-N 0 0 454.426 4.586 1 0 JJAFRN CN(C[C@](O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1 ZINC000043122079 563167632 /nfs/dbraw/zinc/16/76/32/563167632.db2.gz AZSMIQPVGDWSEK-XMMPIXPASA-N 0 0 468.479 4.503 1 0 JJAFRN CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCC[NH2+][C@@H]4CCC(=O)[O-])no2)cc1Cl ZINC000043206427 563168766 /nfs/dbraw/zinc/16/87/66/563168766.db2.gz ZOYLRTXMJQGKKF-GOSISDBHSA-N 0 0 457.914 4.732 1 0 JJAFRN CCn1cc2c(n1)nc(NC(=O)C(c1ccccc1)c1ccccc1)n1nc(-c3ccco3)nc21 ZINC000045283825 563183473 /nfs/dbraw/zinc/18/34/73/563183473.db2.gz GFLQNZHMVJDODR-UHFFFAOYSA-N 0 0 463.501 4.525 1 0 JJAFRN CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(C)cc1 ZINC000045286157 563183951 /nfs/dbraw/zinc/18/39/51/563183951.db2.gz NVQNJSPXJGQSLA-IBGZPJMESA-N 0 0 453.033 4.806 1 0 JJAFRN CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3ccc(C)o3)cc2)o1)C1CCCCC1 ZINC000045289342 563184642 /nfs/dbraw/zinc/18/46/42/563184642.db2.gz LSSJSWYYURXHSU-QHCPKHFHSA-N 0 0 463.534 4.525 1 0 JJAFRN CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(OC)cc1 ZINC000045289626 563184707 /nfs/dbraw/zinc/18/47/07/563184707.db2.gz IZFKNCNYELSABN-IBGZPJMESA-N 0 0 469.032 4.506 1 0 JJAFRN CCNC(=O)NCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)n1CC ZINC000045289857 563184780 /nfs/dbraw/zinc/18/47/80/563184780.db2.gz WFMJCGYANSVOKJ-UHFFFAOYSA-N 0 0 454.596 4.665 1 0 JJAFRN O=C(Nc1ccc(-c2nc3ccsc3c(N3C[C@H]4CC[C@@H](C3)O4)n2)cc1)Nc1cccnc1 ZINC000045339755 563191229 /nfs/dbraw/zinc/19/12/29/563191229.db2.gz IKYYAFMKEGKZGC-KDURUIRLSA-N 0 0 458.547 4.765 1 0 JJAFRN CCCCc1nc2sc(F)cc2c(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)n1 ZINC000045364493 563192839 /nfs/dbraw/zinc/19/28/39/563192839.db2.gz NUFFYAAAAYBUAI-UHFFFAOYSA-N 0 0 462.978 4.554 1 0 JJAFRN COc1ccc(OCCN(CC(=O)NCc2ccccc2Cl)Cc2ccccc2)cc1OC ZINC000045495212 563195576 /nfs/dbraw/zinc/19/55/76/563195576.db2.gz YSJWIJFFLBQVJN-UHFFFAOYSA-N 0 0 468.981 4.555 1 0 JJAFRN O=C(c1ccco1)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl ZINC000045496115 563195634 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O=C(CN(Cc1ccco1)C(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccccc1C(F)(F)F ZINC000012929030 562961021 /nfs/dbraw/zinc/96/10/21/562961021.db2.gz XOPQSNCJTJIIDH-UHFFFAOYSA-N 0 0 485.462 4.706 3 0 JJAFRN C[C@@H](O)c1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013442103 562963562 /nfs/dbraw/zinc/96/35/62/562963562.db2.gz TVDZDDMXQYLRJJ-AUUYWEPGSA-N 0 0 451.416 4.951 1 0 JJAFRN C[C@H](O)c1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013442109 562963564 /nfs/dbraw/zinc/96/35/64/562963564.db2.gz TVDZDDMXQYLRJJ-LIRRHRJNSA-N 0 0 451.416 4.951 1 0 JJAFRN CN(C)C(=O)c1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013442093 562963566 /nfs/dbraw/zinc/96/35/66/562963566.db2.gz MKNJXDNFBZJSIE-IBGZPJMESA-N 0 0 478.442 4.599 1 0 JJAFRN CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 ZINC000013444717 562963983 /nfs/dbraw/zinc/96/39/83/562963983.db2.gz VMZMMCADYHQFBW-UHFFFAOYSA-N 0 0 452.595 4.758 1 0 JJAFRN CNC(=O)CN(C)CC1=CC(C)(C)Oc2cc([C@H](C)CCCc3ccc(F)cc3)cc(O)c21 ZINC000013455760 562965102 /nfs/dbraw/zinc/96/51/02/562965102.db2.gz NGVWZEZNJDHYTC-GOSISDBHSA-N 0 0 454.586 4.890 1 0 JJAFRN CS(=O)(=O)N[C@@H]1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1 ZINC000013471182 562965535 /nfs/dbraw/zinc/96/55/35/562965535.db2.gz KKNFPZSPEHSKQU-HXUWFJFHSA-N 0 0 474.504 4.641 1 0 JJAFRN Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](CNS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1 ZINC000013471286 562965571 /nfs/dbraw/zinc/96/55/71/562965571.db2.gz WGCXUGFPWKBWOP-QGZVFWFLSA-N 0 0 469.006 4.832 1 0 JJAFRN Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](CNS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1 ZINC000013471289 562965604 /nfs/dbraw/zinc/96/56/04/562965604.db2.gz WGCXUGFPWKBWOP-KRWDZBQOSA-N 0 0 469.006 4.832 1 0 JJAFRN Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 ZINC000013474259 562966701 /nfs/dbraw/zinc/96/67/01/562966701.db2.gz VJBDOTLBLPVVTL-UHFFFAOYSA-N 0 0 465.768 4.785 1 0 JJAFRN COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Nc5ccccc5)cc4)CC3)c2cc1OC ZINC000013474803 562966795 /nfs/dbraw/zinc/96/67/95/562966795.db2.gz YNYNSVOKOUPRMN-UHFFFAOYSA-N 0 0 484.560 4.745 1 0 JJAFRN CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1 ZINC000013488665 562968356 /nfs/dbraw/zinc/96/83/56/562968356.db2.gz QXXVYYCOLDXKKA-PNIUZAESSA-N 0 0 486.697 4.581 1 0 JJAFRN O=C(c1ccc(-c2cccnc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)CCO2 ZINC000013493121 562970247 /nfs/dbraw/zinc/97/02/47/562970247.db2.gz ZPFOXJASRZLHNP-HHHXNRCGSA-N 0 0 475.504 4.863 1 0 JJAFRN CC(C)(C)OC(=O)N(CCOc1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccncc1 ZINC000013494035 562970441 /nfs/dbraw/zinc/97/04/41/562970441.db2.gz VWFMDHVHOZARLY-UHFFFAOYSA-N 0 0 469.563 4.703 1 0 JJAFRN O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2cn1 ZINC000013525839 562971414 /nfs/dbraw/zinc/97/14/14/562971414.db2.gz BJILZOKLMRTDFN-UHFFFAOYSA-N 0 0 457.405 4.874 1 0 JJAFRN CC(C)[S@](=O)Cc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3 ZINC000013530121 562972127 /nfs/dbraw/zinc/97/21/27/562972127.db2.gz QLWMWMWLNAJWQS-UMSFTDKQSA-N 0 0 472.610 4.649 1 0 JJAFRN O=C1Cc2c3cc(Br)ccc3[nH]c2-c2cc(I)ccc2N1 ZINC000013532085 562972323 /nfs/dbraw/zinc/97/23/23/562972323.db2.gz JKVBIBIZBZBAKL-UHFFFAOYSA-N 0 0 453.077 4.697 1 0 JJAFRN CCCCC1(CCCC)[C@H](O)[C@H](c2ccc(O)cc2)c2cc(N(C)C)ccc2S(=O)(=O)N1C ZINC000013553984 562973504 /nfs/dbraw/zinc/97/35/04/562973504.db2.gz HYBFRSKEZDNMOO-JWQCQUIFSA-N 0 0 474.667 4.704 1 0 JJAFRN CCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc32)c1 ZINC000013559412 562974866 /nfs/dbraw/zinc/97/48/66/562974866.db2.gz QYQYCBJEXVNUAO-UHFFFAOYSA-N 0 0 472.973 4.535 1 0 JJAFRN CCCn1c2[nH]c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)nc2c(=O)n(CCC)c1=O ZINC000013559744 562975083 /nfs/dbraw/zinc/97/50/83/562975083.db2.gz PUSORSJZDSRPNM-UHFFFAOYSA-N 0 0 480.956 4.671 1 0 JJAFRN Cc1cccc(COc2nn3c(-c4nc(-c5ccccc5)no4)nnc3c3c2C2CCC3CC2)n1 ZINC000013580815 562975702 /nfs/dbraw/zinc/97/57/02/562975702.db2.gz XOEHUMQUEDPNCJ-UHFFFAOYSA-N 0 0 465.517 4.879 1 0 JJAFRN CNc1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br ZINC000013585892 562976448 /nfs/dbraw/zinc/97/64/48/562976448.db2.gz WLJICFBKKABHEJ-UHFFFAOYSA-N 0 0 462.765 4.655 1 0 JJAFRN CNC(=O)c1cncc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2)c1 ZINC000013589537 562978115 /nfs/dbraw/zinc/97/81/15/562978115.db2.gz OZGQSQRCCMOEIU-UHFFFAOYSA-N 0 0 460.412 4.905 1 0 JJAFRN O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc(SC(F)(F)F)c1 ZINC000013601631 562978375 /nfs/dbraw/zinc/97/83/75/562978375.db2.gz SHKCMOMRFTZMOF-FQEVSTJZSA-N 0 0 455.461 4.844 1 0 JJAFRN Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 ZINC000013611509 562979419 /nfs/dbraw/zinc/97/94/19/562979419.db2.gz NSBCPJHADHWACD-UHFFFAOYSA-N 0 0 485.401 4.500 1 0 JJAFRN O=C(c1cccc(OCCc2ccc(Cl)cc2Cl)c1)N1CCN(Cc2ccncc2)CC1 ZINC000013643507 562980455 /nfs/dbraw/zinc/98/04/55/562980455.db2.gz LMURKYCYIKGIMR-UHFFFAOYSA-N 0 0 470.400 4.968 1 0 JJAFRN CC[C@H](C)[C@@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O ZINC000013659535 562982001 /nfs/dbraw/zinc/98/20/01/562982001.db2.gz UGUBLCDYYBDZDZ-NKKJXINNSA-N 0 0 454.575 4.835 3 0 JJAFRN CC(C)C[C@@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O ZINC000013659538 562982046 /nfs/dbraw/zinc/98/20/46/562982046.db2.gz IGSOZHYFSGNPDF-ZEQRLZLVSA-N 0 0 454.575 4.835 3 0 JJAFRN CC(C)CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCC(C)C ZINC000013660837 562982161 /nfs/dbraw/zinc/98/21/61/562982161.db2.gz JRGKETADXHESNW-UHFFFAOYSA-N 0 0 453.555 4.797 3 0 JJAFRN COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCCCC2)cc1 ZINC000013681588 562984187 /nfs/dbraw/zinc/98/41/87/562984187.db2.gz ZAVGJTCHPQJARU-UHFFFAOYSA-N 0 0 476.495 4.528 1 0 JJAFRN CCCn1nc(C(C)(C)C)c(C(=O)OC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013761003 562989655 /nfs/dbraw/zinc/98/96/55/562989655.db2.gz KEUHSMYHMCKPDG-UHFFFAOYSA-N 0 0 458.566 4.815 1 0 JJAFRN C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NN1CCCCC1 ZINC000013776498 562990898 /nfs/dbraw/zinc/99/08/98/562990898.db2.gz BTMCPHTWKPVWOY-BHDXLSQSSA-N 0 0 478.637 4.537 1 0 JJAFRN Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(CCCOCc3ccccc3)c2n1 ZINC000013781714 562992280 /nfs/dbraw/zinc/99/22/80/562992280.db2.gz CEXRURTZESMLHM-UHFFFAOYSA-N 0 0 455.345 4.954 1 0 JJAFRN O=C(Nc1cccc(CN2c3ccccc3CC[C@@H](NC(=O)Nc3ccccc3)C2=O)c1)NC1CC1 ZINC000013798705 562993563 /nfs/dbraw/zinc/99/35/63/562993563.db2.gz IQFODEQLCDJNPB-XMMPIXPASA-N 0 0 483.572 4.640 1 0 JJAFRN O=C1[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)SCCN1Cc1c[nH]c2ccccc12 ZINC000013801558 562994118 /nfs/dbraw/zinc/99/41/18/562994118.db2.gz JEZUIQYFKOKBQK-SXOMAYOGSA-N 0 0 483.637 4.999 1 0 JJAFRN C=CC(=O)Nc1cc2c(cc1OCCCn1ccnc1)ncnc2Nc1cccc(Br)c1 ZINC000013806949 562995276 /nfs/dbraw/zinc/99/52/76/562995276.db2.gz HWQPAHSRLNVGKB-UHFFFAOYSA-N 0 0 493.365 4.926 1 0 JJAFRN COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@@]2(C1)CCCN(Cc1nc[nH]n1)[C@H]2c1ccccc1 ZINC000013818514 562996980 /nfs/dbraw/zinc/99/69/80/562996980.db2.gz CUFZTGAKJQIXIH-PUZWTLIVSA-N 0 0 488.510 4.992 1 0 JJAFRN O=C(CCCN1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 ZINC000013820533 562997543 /nfs/dbraw/zinc/99/75/43/562997543.db2.gz LUVYIFHCURAHPR-MUUNZHRXSA-N 0 0 485.653 4.736 1 0 JJAFRN CC(C)n1cnc2c1nc(I)nc2NCc1ccc(C(F)(F)F)cc1 ZINC000013834624 563001029 /nfs/dbraw/zinc/00/10/29/563001029.db2.gz YHGZXNGPUBPBPT-UHFFFAOYSA-N 0 0 461.229 4.643 1 0 JJAFRN CCC(=O)O[C@@H](CC)c1nc2c(cccc2C(F)(F)F)c(O)c1C(=O)Nc1nccs1 ZINC000013883221 563004183 /nfs/dbraw/zinc/00/41/83/563004183.db2.gz BSKWKFRABGXDBW-LBPRGKRZSA-N 0 0 453.442 4.660 1 0 JJAFRN O=C([O-])C[C@@H](Cc1csc(CCCc2ccc3c([nH+]2)NCCC3)n1)c1ccc2c(c1)OCO2 ZINC000013976924 563005030 /nfs/dbraw/zinc/00/50/30/563005030.db2.gz BCZJAKMDVNIASQ-GOSISDBHSA-N 0 0 465.575 4.601 1 0 JJAFRN Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@@H]3CCCc4c(Cl)cccc43)C(F)(F)F)cc12 ZINC000013977589 563005074 /nfs/dbraw/zinc/00/50/74/563005074.db2.gz AFAYAMYPKWRICU-XMHCIUCPSA-N 0 0 480.870 4.892 1 0 JJAFRN CS(=O)(=O)Oc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1 ZINC000013981485 563005235 /nfs/dbraw/zinc/00/52/35/563005235.db2.gz KHHAYRQKHXESOJ-TZRRMPRUSA-N 0 0 487.524 4.521 1 0 JJAFRN O=C(NCc1ccccc1Cl)N(c1ccc(F)cc1)c1ccnc(NC2CCOCC2)n1 ZINC000013986007 563005415 /nfs/dbraw/zinc/00/54/15/563005415.db2.gz HBVWYUAISGNBMH-UHFFFAOYSA-N 0 0 455.921 4.908 1 0 JJAFRN Cc1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C)cc(O)c3C(=O)c3c(O)cc(O)cc31)c1cccc(O)c1C2=O ZINC000014636470 563006090 /nfs/dbraw/zinc/00/60/90/563006090.db2.gz VUUFXTUVVIEIMH-RPWUZVMVSA-N 0 0 494.499 4.884 1 0 endogenous,in-man JJAFRN CN(c1ccc(NC(=O)NC2CCCC2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1 ZINC000014945158 563006596 /nfs/dbraw/zinc/00/65/96/563006596.db2.gz RSSJHZLDWXRKKG-UHFFFAOYSA-N 0 0 494.621 4.597 1 0 JJAFRN O=C(NCc1ccccc1)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCc1ccccc1 ZINC000015935507 563011945 /nfs/dbraw/zinc/01/19/45/563011945.db2.gz KFBJQNKPCHDLHR-UHFFFAOYSA-N 0 0 497.580 4.703 3 0 JJAFRN 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ZINC000023360890 563020209 /nfs/dbraw/zinc/02/02/09/563020209.db2.gz PLTVEFQGFXRXRM-UHFFFAOYSA-N 0 0 450.529 4.571 1 0 JJAFRN O[C@](Cc1ccc(Cl)cc1)(c1ccc(F)cc1)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1 ZINC000026007613 563021618 /nfs/dbraw/zinc/02/16/18/563021618.db2.gz ZGNSDERFLLYPCZ-DNQXCXABSA-N 0 0 472.347 4.742 1 0 JJAFRN O[C@](c1cccs1)(c1ccc(F)cc1)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000026009198 563021697 /nfs/dbraw/zinc/02/16/97/563021697.db2.gz QCCVNGXNPDINLL-RTWAWAEBSA-N 0 0 464.349 4.609 1 0 JJAFRN CNc1ccccc1C(=O)N(C)C(=O)Nc1ccc(Oc2ncc(Br)cn2)c(C)c1 ZINC000026286893 563025588 /nfs/dbraw/zinc/02/55/88/563025588.db2.gz HICJETCIAHOHEM-UHFFFAOYSA-N 0 0 470.327 4.686 1 0 JJAFRN Cc1ccc(OC[C@H]2O[C@@H](n3cnc4c3nc(Cl)nc4NO)C[C@@H]2Oc2ccc(C)cc2)cc1 ZINC000026291996 563025830 /nfs/dbraw/zinc/02/58/30/563025830.db2.gz QFBZATLDDFONJN-XUVXKRRUSA-N 0 0 481.940 4.712 1 0 JJAFRN CNc1cc(-c2ccc(NS(=O)(=O)c3ccc(N(C)C)cc3)cc2)nn1-c1ccc(C)cc1 ZINC000026381449 563026761 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ZINC000028708360 563075843 /nfs/dbraw/zinc/07/58/43/563075843.db2.gz QLZSFQUXHSDSEC-UHFFFAOYSA-N 0 0 482.492 4.887 1 0 JJAFRN Cc1cc(COc2ccc(C(=O)Nc3ccccc3Cc3c[nH]c(=O)[nH]3)cc2)c2ccccc2n1 ZINC000028708257 563075877 /nfs/dbraw/zinc/07/58/77/563075877.db2.gz CLYVYZOSMYXOBC-UHFFFAOYSA-N 0 0 464.525 4.982 1 0 JJAFRN CCNC(=O)N1CC[C@H]2[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]2C1 ZINC000028712091 563076770 /nfs/dbraw/zinc/07/67/70/563076770.db2.gz XHORWCJGETUHBJ-DDBJRRRUSA-N 0 0 477.580 4.766 1 0 JJAFRN C[C@H]1C(=O)[C@@H](C)[C@H](c2ccc(Cl)cc2)N(C(=O)CN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000028712955 563077204 /nfs/dbraw/zinc/07/72/04/563077204.db2.gz PAUQMCAHJSEVKH-UOIPHLHCSA-N 0 0 475.416 4.792 1 0 JJAFRN C1CN1[P@]1(N2CCCC2)=NP(N2CCCC2)(N2CCCC2)=N[P@@](N2CC2)(N2CCCC2)=N1 ZINC000028762387 563078309 /nfs/dbraw/zinc/07/83/09/563078309.db2.gz ZIKSBLMRSHFIMU-MEKGRNQZSA-N 0 0 499.525 4.853 1 0 JJAFRN CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2C)=NN1 ZINC000028771858 563079132 /nfs/dbraw/zinc/07/91/32/563079132.db2.gz HMKISPXUHKFQNY-UHFFFAOYSA-N 0 0 460.404 4.713 1 0 JJAFRN O=C(CCc1cccnc1)N1CCC(NC(=O)[C@@H](c2cc(F)c(F)c(F)c2)C2CCCCC2)CC1 ZINC000028818766 563080200 /nfs/dbraw/zinc/08/02/00/563080200.db2.gz KGVRKQKEMBCJOV-RUZDIDTESA-N 0 0 487.566 4.903 1 0 JJAFRN Cn1nc(C(F)(F)F)c(C=C2SC(=S)NC2=O)c1N1CCN(c2ccc(Cl)cc2)CC1 ZINC000028822815 563081316 /nfs/dbraw/zinc/08/13/16/563081316.db2.gz CTKYTTCRNDPNMK-UVTDQMKNSA-N 0 0 487.960 4.748 1 0 JJAFRN COC(=O)c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000028822950 563081437 /nfs/dbraw/zinc/08/14/37/563081437.db2.gz QNBATKVAWDUJBE-UHFFFAOYSA-N 0 0 479.580 4.940 1 0 JJAFRN CC[C@]1(C[C@](O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21 ZINC000028824213 563081791 /nfs/dbraw/zinc/08/17/91/563081791.db2.gz RDHOUXJDBGOXKP-RPBOFIJWSA-N 0 0 486.538 4.552 1 0 JJAFRN O=C(OCc1ccccc1)C(=Cc1cc(=O)[nH]nc1-c1ccccc1)C(=O)OCc1ccccc1 ZINC000028825814 563082270 /nfs/dbraw/zinc/08/22/70/563082270.db2.gz 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462.575 4.979 1 0 JJAFRN Cc1cccc2c1CCC[C@@H]2C[C@@](O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F ZINC000034074058 563111953 /nfs/dbraw/zinc/11/19/53/563111953.db2.gz NGYTUHRRJCITEK-IQMFZBJNSA-N 0 0 460.452 4.547 1 0 JJAFRN C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000034581129 563113851 /nfs/dbraw/zinc/11/38/51/563113851.db2.gz SLOJLKRVUQPACK-PZJWPPBQSA-N 0 0 456.550 4.665 1 0 JJAFRN c1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3)[nH]c3ncnc(NC[C@@H]4CCCO4)c32)cc1 ZINC000034608351 563114058 /nfs/dbraw/zinc/11/40/58/563114058.db2.gz JHNSTBKMCKEIOG-DEOSSOPVSA-N 0 0 499.615 4.594 1 0 JJAFRN C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C(F)(F)F)cc2C1)C(F)(F)F ZINC000034631840 563114129 /nfs/dbraw/zinc/11/41/29/563114129.db2.gz ZJTJVQCPJFQLHB-NSHDSACASA-N 0 0 481.414 4.595 1 0 JJAFRN O=C(Nc1nc2ccccc2n2c1nn(-c1ccccc1)c2=O)C(c1ccccc1)c1ccccc1 ZINC000034800775 563115375 /nfs/dbraw/zinc/11/53/75/563115375.db2.gz LIKNBEXRGCISBC-UHFFFAOYSA-N 0 0 471.520 4.804 1 0 JJAFRN 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ZINC000036378254 563127278 /nfs/dbraw/zinc/12/72/78/563127278.db2.gz AUBPIWKGRUIMKA-OFAXGOBFSA-N 0 0 464.491 4.900 3 0 JJAFRN CCCCn1c(C)cc2c(c1=O)[C@H]1O[C@](c3ccc(OC)cc3)(Cc3cc(OC)c(OC)cc31)O2 ZINC000036379176 563127463 /nfs/dbraw/zinc/12/74/63/563127463.db2.gz QJGJMXIQJIFNQM-XCZPVHLTSA-N 0 0 477.557 4.890 1 0 JJAFRN COC(=O)c1ccc(CN2c3cccc(Br)c3[C@@]3(OCCC=C[C@H]3C)C2=O)cc1 ZINC000036381598 563127769 /nfs/dbraw/zinc/12/77/69/563127769.db2.gz RNWANAAWIQUPGU-IQMFZBJNSA-N 0 0 456.336 4.590 3 0 JJAFRN S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000036382095 563127967 /nfs/dbraw/zinc/12/79/67/563127967.db2.gz ZKFFYFQIUVCSBM-UHFFFAOYSA-N 0 0 477.465 4.605 1 0 JJAFRN CC(C)(C)OC(=O)N1CCC(C[C@H]2CC(c3ccccc3)=NO2)(C(=O)NCc2ccccc2)CC1 ZINC000036387265 563129168 /nfs/dbraw/zinc/12/91/68/563129168.db2.gz ONSUHXQIVHBLOB-HSZRJFAPSA-N 0 0 477.605 4.903 3 0 JJAFRN C[C@@H](NC(=O)c1ncn(Cc2ccccc2)c1C(=O)N[C@H](C)c1ccccc1)c1ccccc1 ZINC000036388215 563129437 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RBKPYLRWQWNYOE-CDCSOVCHSA-N 0 0 453.373 4.516 1 0 JJAFRN CCOC(=O)CCc1c(/C=C/c2ccc(O)c(OC)c2)noc1/C=C/c1ccc(O)c(OC)c1 ZINC000040395448 563139168 /nfs/dbraw/zinc/13/91/68/563139168.db2.gz ZCFLCCMHSHIFMT-GWFOKRHJSA-N 0 0 465.502 4.940 1 0 JJAFRN COc1cc2ncn(-c3cc(OCc4ccccc4OC(F)(F)F)c(C(N)=O)s3)c2cc1OC ZINC000040407319 563140271 /nfs/dbraw/zinc/14/02/71/563140271.db2.gz HHJNULHGUASGCC-UHFFFAOYSA-N 0 0 493.463 4.681 1 0 JJAFRN COc1cc2c(cc1OC)[C@H](Cc1ccc(F)c(F)c1)N(CC(=O)N[C@@H]1CCc3ccccc31)CC2 ZINC000040422901 563142083 /nfs/dbraw/zinc/14/20/83/563142083.db2.gz BHSJTVPIBONPNY-FTJBHMTQSA-N 0 0 492.566 4.928 1 0 JJAFRN CCCCc1nc2ccc(COC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000040466378 563144267 /nfs/dbraw/zinc/14/42/67/563144267.db2.gz KVRRSGOSFZSQPR-UHFFFAOYSA-N 0 0 480.572 4.781 1 0 JJAFRN [NH3+][C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000040492374 563144625 /nfs/dbraw/zinc/14/46/25/563144625.db2.gz LMULOQOHXLHEER-UGSOOPFHSA-N 0 0 494.325 4.551 1 0 JJAFRN CCOC(=O)c1c2cc(O)ccc2[nH]c1N1CCN(c2ccc(Cc3ccccc3)cc2)CC1 ZINC000040567091 563145944 /nfs/dbraw/zinc/14/59/44/563145944.db2.gz KZHUKBRQRLXTFA-UHFFFAOYSA-N 0 0 455.558 4.968 1 0 JJAFRN O=C1c2ccccc2C(=O)N1CCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 ZINC000040567535 563146135 /nfs/dbraw/zinc/14/61/35/563146135.db2.gz METKVLQDOPZAIZ-HKBQPEDESA-N 0 0 488.543 4.857 1 0 JJAFRN O=C1c2ccccc2C(=O)N1CCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 ZINC000040567533 563146137 /nfs/dbraw/zinc/14/61/37/563146137.db2.gz METKVLQDOPZAIZ-WJOKGBTCSA-N 0 0 488.543 4.857 1 0 JJAFRN CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O ZINC000040567661 563146141 /nfs/dbraw/zinc/14/61/41/563146141.db2.gz RORHYGHROQVTJE-XPLNXOJDSA-N 0 0 462.586 4.912 1 0 JJAFRN CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](COCCO)c1ccccc1 ZINC000040568373 563146272 /nfs/dbraw/zinc/14/62/72/563146272.db2.gz JALYOEQAGVCURF-GOSISDBHSA-N 0 0 451.407 4.575 1 0 JJAFRN 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ZINC000061908154 563210733 /nfs/dbraw/zinc/21/07/33/563210733.db2.gz JSQSCOBFAKXJHH-FQEVSTJZSA-N 0 0 479.581 4.642 3 0 JJAFRN CCc1nc2ccc(C(=O)Nc3ccc(C(=O)N(C)C)cc3)cn2c1N(C)CCCc1ccccc1 ZINC000061908351 563210761 /nfs/dbraw/zinc/21/07/61/563210761.db2.gz XCWKCHMJGUZOAP-UHFFFAOYSA-N 0 0 483.616 4.920 3 0 JJAFRN O=c1c2cc(Cl)ccc2nc2n1-c1cc3ccccc3cc1C(=O)N[C@H]2Cc1ccc(O)cc1 ZINC000061921342 563211027 /nfs/dbraw/zinc/21/10/27/563211027.db2.gz OUSXWYRIPGADSB-QHCPKHFHSA-N 0 0 467.912 4.925 3 0 JJAFRN O=c1c2cc(F)c(F)cc2nc2n1-c1cc3ccccc3cc1C(=O)N[C@@H]2Cc1ccccc1 ZINC000061921345 563211029 /nfs/dbraw/zinc/21/10/29/563211029.db2.gz PNSHUJCTQNKVAH-HSZRJFAPSA-N 0 0 453.448 4.844 3 0 JJAFRN CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(N[C@@H](C)C(C)(C)C)n2)c1 ZINC000062260339 581098354 /nfs/dbraw/zinc/09/83/54/581098354.db2.gz ZHYHFCBQJDBXHS-SFHVURJKSA-N 0 0 477.613 4.982 1 0 JJAFRN C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)[C@H](O)[C@H](C)[C@@H]1C)OCO3 ZINC000086021623 291530244 /nfs/dbraw/zinc/53/02/44/291530244.db2.gz JTLHKPZZCOQRTA-URSFFNHGSA-N 0 0 498.528 4.698 1 0 biogenic,in-vitro JJAFRN Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc43)CC2)nc2ccccc12 ZINC000003828640 194361866 /nfs/dbraw/zinc/36/18/66/194361866.db2.gz UULIGRNKXHCLQN-UHFFFAOYSA-N 0 0 475.618 4.562 1 0 in-vitro JJAFRN CCOc1ccc(CO[C@@H]2[C@@H]([C@@H]3COC4(CCCCC4)O3)O[C@H]3OC4(CCCCC4)O[C@H]23)cc1 ZINC000004201918 521013708 /nfs/dbraw/zinc/01/37/08/521013708.db2.gz XUIUVPHHFKBKNF-ZLFMQQKDSA-N 0 0 474.594 4.847 1 0 JJAFRN COc1cc2c(cc1OC)[C@@H](C(=O)Nc1nc3ccccc3s1)[C@@H](c1cccs1)N(C)C2=O ZINC000004759776 523034322 /nfs/dbraw/zinc/03/43/22/523034322.db2.gz BHRVHTTVOCHZAY-NHCUHLMSSA-N 0 0 479.583 4.924 1 0 JJAFRN C/C=C(\C)C(=O)O[C@@](C)(Cc1ccccc1)[C@@H]1Cc2cc3cc(CCCO)c(=O)oc3cc2O1 ZINC000085594688 560064323 /nfs/dbraw/zinc/06/43/23/560064323.db2.gz OPKSJUHXJDOEND-CIETVURDSA-N 0 0 462.542 4.532 1 0 biogenic,in-vitro JJAFRN CCCCc1ncc2n1[C@H](c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CC[C@@H]2N1C(=O)CCC1=O ZINC000001540005 562920746 /nfs/dbraw/zinc/92/07/46/562920746.db2.gz SVWHYHQINAQSOP-GOTSBHOMSA-N 0 0 495.587 4.646 1 0 JJAFRN O=C(OCc1ccccc1)N1CCCc2c3ccccc3n(S(=O)(=O)c3ccccc3)c2C1 ZINC000001656840 562922789 /nfs/dbraw/zinc/92/27/89/562922789.db2.gz ODYWQXOKFDDQKG-UHFFFAOYSA-N 0 0 460.555 4.963 1 0 JJAFRN Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(C)c(F)c3)n2n1 ZINC000002969687 562926418 /nfs/dbraw/zinc/92/64/18/562926418.db2.gz QAJFPPXXVZWNQN-UHFFFAOYSA-N 0 0 489.580 4.581 3 0 JJAFRN CC(=O)O[C@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@]12C ZINC000003589653 562927277 /nfs/dbraw/zinc/92/72/77/562927277.db2.gz NEYCGDYQBQONFC-IQJMCZMESA-N 0 0 466.574 4.629 1 0 JJAFRN COc1cc(C(=O)N(C(=S)OCCOc2ccccc2)c2ccccc2)cc(OC)c1OC ZINC000003648421 562927559 /nfs/dbraw/zinc/92/75/59/562927559.db2.gz YKTKIEINEATXQJ-UHFFFAOYSA-N 0 0 467.543 4.740 1 0 JJAFRN COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(OC)c(OCCCOc2ccccc2)c1 ZINC000003811198 562928762 /nfs/dbraw/zinc/92/87/62/562928762.db2.gz SGWDWXVUTVSKRO-FCHUYYIVSA-N 0 0 485.577 4.667 1 0 JJAFRN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)CCc2ccc(Cl)cc2Cl)C1=O ZINC000003812119 562928766 /nfs/dbraw/zinc/92/87/66/562928766.db2.gz AMCBGQBUTPEAOP-XMMPIXPASA-N 0 0 466.368 4.882 1 0 JJAFRN CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cc(Br)cs2)cc1 ZINC000003814631 562928841 /nfs/dbraw/zinc/92/88/41/562928841.db2.gz HVSYEMBOCDOJFT-UHFFFAOYSA-N 0 0 451.289 4.786 1 0 JJAFRN COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn32)cc1 ZINC000003926206 562929974 /nfs/dbraw/zinc/92/99/74/562929974.db2.gz ZAEGMWXQQUWCTO-UHFFFAOYSA-N 0 0 494.515 4.629 1 0 JJAFRN O=C(Nc1ccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc2c1)Nc1c(F)cccc1F ZINC000003938423 562930221 /nfs/dbraw/zinc/93/02/21/562930221.db2.gz UOKZDYDZJJPEDZ-SFHVURJKSA-N 0 0 456.518 4.648 1 0 JJAFRN Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NS(C)(=O)=O)C3)c1-c1ccc(C(F)(F)F)cc1 ZINC000003972837 562931213 /nfs/dbraw/zinc/93/12/13/562931213.db2.gz PMXMADULYZHDGE-NRFANRHFSA-N 0 0 488.531 4.950 1 0 JJAFRN Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@H]3CCCc4c(Cl)cccc43)C(F)(F)F)cc12 ZINC000003986257 562931554 /nfs/dbraw/zinc/93/15/54/562931554.db2.gz AFAYAMYPKWRICU-MCMMXHMISA-N 0 0 480.870 4.892 1 0 JJAFRN C[C@H](CC(=O)N1C(=O)C(C)(C)[C@@H](O)[C@H]1C[C@@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000005812776 562935025 /nfs/dbraw/zinc/93/50/25/562935025.db2.gz SZYKZXUJGUQVIX-CDLYGTGVSA-N 0 0 476.055 4.904 1 0 JJAFRN CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(C(C)(C)C)[nH]c3-c3ccc(F)cc3F)cc21 ZINC000006718464 562938313 /nfs/dbraw/zinc/93/83/13/562938313.db2.gz KIPJKVFPFLSCTH-UHFFFAOYSA-N 0 0 473.549 4.838 1 0 JJAFRN CCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C(C)=O)C3 ZINC000008592326 562943124 /nfs/dbraw/zinc/94/31/24/562943124.db2.gz AFIMJPDFPNLHEM-UHFFFAOYSA-N 0 0 457.621 4.643 1 0 JJAFRN COc1ccc(-n2ncc(C(=O)NCc3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000008597652 562944736 /nfs/dbraw/zinc/94/47/36/562944736.db2.gz NNAWKRMIPPFGEJ-UHFFFAOYSA-N 0 0 490.604 4.925 1 0 JJAFRN Cc1cccc(-n2ncc(C(=O)NCc3ccco3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000008597888 562944887 /nfs/dbraw/zinc/94/48/87/562944887.db2.gz IMMYKVBRKLPRJK-UHFFFAOYSA-N 0 0 464.566 4.818 1 0 JJAFRN COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccc(OC(C)C)cc1)C2 ZINC000008598126 562944948 /nfs/dbraw/zinc/94/49/48/562944948.db2.gz UUWACGBWVACRGD-UHFFFAOYSA-N 0 0 475.545 4.613 1 0 JJAFRN CC(C)c1ccc(S(=O)(=O)N2CCC(n3c4ncccc4nc3C(F)(F)F)CC2)cc1 ZINC000008599459 562945380 /nfs/dbraw/zinc/94/53/80/562945380.db2.gz HZFUANKXOXICTC-UHFFFAOYSA-N 0 0 452.502 4.599 1 0 JJAFRN O=C(Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)c1nsc2ccccc21 ZINC000008599490 562945402 /nfs/dbraw/zinc/94/54/02/562945402.db2.gz IXKXPBSLOPGZOL-UHFFFAOYSA-N 0 0 460.534 4.650 1 0 aggregator JJAFRN Cc1nn(-c2ccc(C)cc2)c2c1c(C)cc(=O)n2CC(=O)Nc1ccc(Br)cc1F ZINC000008604492 562946296 /nfs/dbraw/zinc/94/62/96/562946296.db2.gz MBWXFMCVSAMJEA-UHFFFAOYSA-N 0 0 483.341 4.653 1 0 JJAFRN CCn1c(C(=O)N2CCC[C@@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)cc2sccc21 ZINC000008605015 562946530 /nfs/dbraw/zinc/94/65/30/562946530.db2.gz XSSDSUNYWITEPW-OAQYLSRUSA-N 0 0 478.662 4.541 1 0 JJAFRN O=C(COc1ccccc1)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)COc2ccccc2)c1 ZINC000008680929 562951170 /nfs/dbraw/zinc/95/11/70/562951170.db2.gz CZESLMYNNUVLML-UHFFFAOYSA-N 0 0 492.425 4.958 3 0 JJAFRN COc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1 ZINC000011524365 562957302 /nfs/dbraw/zinc/95/73/02/562957302.db2.gz FAWWNRJVAWVMRS-UHFFFAOYSA-N 0 0 459.977 4.904 1 0 JJAFRN COc1ccc(C(=O)N2CCC[C@H](c3nc(SCc4ccccn4)ncc3C)C2)cc1F ZINC000011996236 562958349 /nfs/dbraw/zinc/95/83/49/562958349.db2.gz CTIJZLNUKNZUGP-SFHVURJKSA-N 0 0 452.555 4.640 1 0 JJAFRN Cc1ccnn1CC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 ZINC000012078754 562959124 /nfs/dbraw/zinc/95/91/24/562959124.db2.gz RMFNQTPKYIHAKK-OAQYLSRUSA-N 0 0 489.597 4.662 1 0 JJAFRN COC[C@@H]1CCCN1c1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2ccccc2)n1 ZINC000013445170 562964044 /nfs/dbraw/zinc/96/40/44/562964044.db2.gz DLUXLGAGLYHWNM-IBGZPJMESA-N 0 0 458.522 4.561 1 0 JJAFRN C[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1)c1ccccc1 ZINC000013447103 562964384 /nfs/dbraw/zinc/96/43/84/562964384.db2.gz WYYRQHJMSINZND-XHCCPWGMSA-N 0 0 462.553 4.935 1 0 JJAFRN CSc1c([S@](C)=O)[nH]c2cc(Br)c(Br)c(Br)c21 ZINC000013449792 562964592 /nfs/dbraw/zinc/96/45/92/562964592.db2.gz LLQFIYRWIPLTTL-QGZVFWFLSA-N 0 0 462.026 4.915 1 0 JJAFRN COc1ccc(C2=C(C(N)=O)[C@H](c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1 ZINC000013473502 562966270 /nfs/dbraw/zinc/96/62/70/562966270.db2.gz VTWIDXWGZLFOJM-SANMLTNESA-N 0 0 459.498 4.632 1 0 JJAFRN Cc1ncc(-c2cnc(N3CCc4c5ccccc5[nH]c4[C@H]3c3ccc4c(c3)CCO4)nc2)n1C ZINC000013487985 562968050 /nfs/dbraw/zinc/96/80/50/562968050.db2.gz TXGXIIXMUWRANB-HHHXNRCGSA-N 0 0 462.557 4.754 1 0 JJAFRN COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OCC3CCCC3)cc2)cc1 ZINC000013490300 562969247 /nfs/dbraw/zinc/96/92/47/562969247.db2.gz YIEQKSSVMDZCNO-SANMLTNESA-N 0 0 481.637 4.637 1 0 JJAFRN O=C(c1ccc(-c2cccnc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)CCO2 ZINC000013493120 562970221 /nfs/dbraw/zinc/97/02/21/562970221.db2.gz ZPFOXJASRZLHNP-MHZLTWQESA-N 0 0 475.504 4.863 1 0 JJAFRN CC(C)(CCCCOCCc1ccc(O)cc1)C[NH2+]CCc1ccc([O-])c2[nH]c(=O)sc21 ZINC000013524226 562971280 /nfs/dbraw/zinc/97/12/80/562971280.db2.gz AKZUEPTUVPGFKM-UHFFFAOYSA-N 0 0 458.624 4.589 1 0 JJAFRN CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C\I)[C@@H]2CCc3cc(O)ccc3[C@@H]12 ZINC000013556118 562973704 /nfs/dbraw/zinc/97/37/04/562973704.db2.gz OODBRCOEGXETBA-JFWLHBMXSA-N 0 0 454.348 4.553 1 0 JJAFRN COc1cc2c(cc1OCCCN1CCOCC1)ncnc2Nc1c2ccoc2ccc1Cl ZINC000013559414 562974835 /nfs/dbraw/zinc/97/48/35/562974835.db2.gz DYYRSMHBLLWJOD-UHFFFAOYSA-N 0 0 468.941 4.883 1 0 JJAFRN CCCC[C@H](NC(=O)OCC1(CC)CCCC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1 ZINC000013583792 562976152 /nfs/dbraw/zinc/97/61/52/562976152.db2.gz OCDJTTHHOWHLLD-IBGZPJMESA-N 0 0 454.571 4.840 1 0 JJAFRN CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(OC)c(O)c3)[nH]c(=O)c12 ZINC000013585207 562976311 /nfs/dbraw/zinc/97/63/11/562976311.db2.gz FJOZRBWUECWIBB-UHFFFAOYSA-N 0 0 479.751 4.936 1 0 JJAFRN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C[C@H]1COC(C)(C)O1 ZINC000013586233 562976549 /nfs/dbraw/zinc/97/65/49/562976549.db2.gz ORBYALKANPKDNQ-SFHVURJKSA-N 0 0 456.543 4.583 1 0 JJAFRN O=C(Nc1nc2nn(CC3CCCCC3)cc2c2nc(-c3ccco3)nn21)NC1CCCCC1 ZINC000013607054 562978832 /nfs/dbraw/zinc/97/88/32/562978832.db2.gz UYTVKKQIZBUDTB-UHFFFAOYSA-N 0 0 462.558 4.769 1 0 JJAFRN CCOC(=O)[C@@H]1CCCN(C(=O)Cc2c(-c3ccc(Cl)cc3)nc3ccc(Cl)cn32)C1 ZINC000013607375 562978919 /nfs/dbraw/zinc/97/89/19/562978919.db2.gz RRWKQWNTMGJLLA-MRXNPFEDSA-N 0 0 460.361 4.652 1 0 JJAFRN Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc4c3cccc4N(C)C)CC1)C(=O)OC2 ZINC000013611809 562979484 /nfs/dbraw/zinc/97/94/84/562979484.db2.gz PDXGTMPIVRHRAG-UHFFFAOYSA-N 0 0 479.602 4.524 1 0 JJAFRN CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO ZINC000013634867 562979927 /nfs/dbraw/zinc/97/99/27/562979927.db2.gz PQVBFQQUYPXTMG-XXAUWVGASA-N 0 0 462.546 4.689 3 0 JJAFRN CCN(CC)C1=NS(=O)(=O)C([C@H]2CC(c3c(C)cc(C)cc3C)=NO2)=C1c1ccc(OC)cc1 ZINC000013648827 562980875 /nfs/dbraw/zinc/98/08/75/562980875.db2.gz DBKMATCNXJBJAH-JOCHJYFZSA-N 0 0 481.618 4.608 1 0 JJAFRN CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C/I)[C@@H]2CCc3cc(O)c(F)cc3[C@@H]12 ZINC000013651618 562981683 /nfs/dbraw/zinc/98/16/83/562981683.db2.gz AAFIUUNNZAMWCS-GFVINXBMSA-N 0 0 472.338 4.692 1 0 JJAFRN O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@@]21CC(c2ccc(Cl)cc2)=NO1 ZINC000013660438 562982082 /nfs/dbraw/zinc/98/20/82/562982082.db2.gz UXYLBGKCERVWEP-SANMLTNESA-N 0 0 494.906 4.886 3 0 JJAFRN COC(=O)CCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn21 ZINC000013672455 562982730 /nfs/dbraw/zinc/98/27/30/562982730.db2.gz PQQVRUGQLFKBFD-UHFFFAOYSA-N 0 0 455.902 4.643 1 0 JJAFRN CCCn1c2cc(-c3ccc(O[C@H](C)C(=O)Nc4ccc(F)cc4)cc3)[nH]c2c(=O)n(CCC)c1=O ZINC000013678694 562983815 /nfs/dbraw/zinc/98/38/15/562983815.db2.gz IJWAXAZVNVPWBR-QGZVFWFLSA-N 0 0 492.551 4.523 1 0 JJAFRN CCCCC1=[NH+]C(Cl)=C(C(=O)[O-])[C@H](C)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013731114 562985225 /nfs/dbraw/zinc/98/52/25/562985225.db2.gz FFGOUCLZEVSODP-HNNXBMFYSA-N 0 0 464.957 4.862 1 0 JJAFRN CCCCc1nc(C)n2c(=S)[nH]nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013737971 562986307 /nfs/dbraw/zinc/98/63/07/562986307.db2.gz AEPGYTQBSCNETR-UHFFFAOYSA-N 0 0 456.579 4.502 1 0 JJAFRN COC(=O)c1ccncc1C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000013738251 562986527 /nfs/dbraw/zinc/98/65/27/562986527.db2.gz MBCFIXCSVJVHRY-UHFFFAOYSA-N 0 0 473.960 4.753 1 0 JJAFRN COc1ccccc1N1CCN(CCN(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccn2)CC1 ZINC000013739999 562986653 /nfs/dbraw/zinc/98/66/53/562986653.db2.gz AOVUBHRCFNGRBE-UHFFFAOYSA-N 0 0 472.633 4.857 1 0 JJAFRN CCCCc1nc(-c2c(OC)ccc(C)[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013742416 562987417 /nfs/dbraw/zinc/98/74/17/562987417.db2.gz CDAWCAFBVAAGGA-UHFFFAOYSA-N 0 0 495.587 4.739 1 0 JJAFRN CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C(=O)C(C)C)C(C)C)n2C)CC1 ZINC000013743837 562987745 /nfs/dbraw/zinc/98/77/45/562987745.db2.gz GEUOQLMWWHJSIO-UHFFFAOYSA-N 0 0 454.659 4.528 1 0 JJAFRN C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cccc(N)c1)c1ccccc1 ZINC000013744144 562987817 /nfs/dbraw/zinc/98/78/17/562987817.db2.gz LNSYPULCLCVDRK-HMILPKGGSA-N 0 0 470.573 4.855 1 0 JJAFRN CCCN(C)C(=O)C[N@@H+]1C[C@H](c2cccc3ccccc32)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760904 562989643 /nfs/dbraw/zinc/98/96/43/562989643.db2.gz HQYUSLKXUOBZCW-IEUSDUHPSA-N 0 0 460.574 4.558 1 0 JJAFRN Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 ZINC000013760927 562989667 /nfs/dbraw/zinc/98/96/67/562989667.db2.gz WQULYWDOIINWGJ-SANMLTNESA-N 0 0 482.584 4.942 1 0 JJAFRN O=S1(=O)c2cc(Cl)ccc2[C@@H](OCc2ccc(Cl)cc2Cl)[C@H]1Cn1ccnc1 ZINC000013775811 562990692 /nfs/dbraw/zinc/99/06/92/562990692.db2.gz DUKGVFDRGOXABO-RTBURBONSA-N 0 0 457.766 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CCCCc1nn(-c2cccc(C)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832635 562999846 /nfs/dbraw/zinc/99/98/46/562999846.db2.gz GPZUZXGXTKUFKN-UHFFFAOYSA-N 0 0 465.561 4.580 1 0 JJAFRN COC(=O)C[C@H](O)C[C@H](O)/C=C/n1c(C(C)C)cc(-c2ccncc2)c1-c1ccc(F)cc1 ZINC000013833974 563000701 /nfs/dbraw/zinc/00/07/01/563000701.db2.gz LJSUJSMDBKUUDU-SELKBFNUSA-N 0 0 452.526 4.625 1 0 JJAFRN CC(C)n1cnc2c1nc(I)nc2Nc1ccc(Br)cc1 ZINC000013834613 563001038 /nfs/dbraw/zinc/00/10/38/563001038.db2.gz CVOOYRRWLWIAHL-UHFFFAOYSA-N 0 0 458.101 4.518 1 0 JJAFRN COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCc1ccncc1 ZINC000013860477 563002207 /nfs/dbraw/zinc/00/22/07/563002207.db2.gz UANMLAPAUQRVHJ-QFIPXVFZSA-N 0 0 464.928 4.867 1 0 JJAFRN COCCn1ccc2cc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)cc3Cl)ccc21 ZINC000013862559 563002979 /nfs/dbraw/zinc/00/29/79/563002979.db2.gz XWTGFUGJJCIZRY-XBXARRHUSA-N 0 0 498.048 4.796 1 0 JJAFRN COc1cc(OC)cc([C@@H](CC(=O)[O-])Cc2csc(CCCc3ccc4c([nH+]3)NCCC4)n2)c1 ZINC000013976926 563005046 /nfs/dbraw/zinc/00/50/46/563005046.db2.gz UBSZHEXPLSECRR-GOSISDBHSA-N 0 0 481.618 4.890 1 0 JJAFRN CC[NH+](CC)C[C@@H]1C[C@@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964948 563009056 /nfs/dbraw/zinc/00/90/56/563009056.db2.gz TUAIGDMLWFUGBM-PXNSSMCTSA-N 0 0 474.598 4.649 1 0 JJAFRN COc1ccc([C@@H]2C=CCN(C(=O)Oc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018129953 563014567 /nfs/dbraw/zinc/01/45/67/563014567.db2.gz JWVXSNPKIPVSDQ-VWLOTQADSA-N 0 0 460.505 4.975 3 0 JJAFRN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000019781967 563015252 /nfs/dbraw/zinc/01/52/52/563015252.db2.gz BZBBBWGJKUVFCB-QRQCRPRQSA-N 0 0 469.921 4.977 1 0 JJAFRN Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 ZINC000019836427 563015276 /nfs/dbraw/zinc/01/52/76/563015276.db2.gz PKKSXBJQGKHNMO-SJLPKXTDSA-N 0 0 462.015 4.818 1 0 JJAFRN CCN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1cccc(Cl)c1 ZINC000020104077 563015630 /nfs/dbraw/zinc/01/56/30/563015630.db2.gz 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CCCCn1nc2n(c1=O)[C@H](c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CC[C@@H]2CCC ZINC000026577503 563030770 /nfs/dbraw/zinc/03/07/70/563030770.db2.gz VAVPHXVLHKKEPH-REWPJTCUSA-N 0 0 457.582 4.959 1 0 JJAFRN CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1 ZINC000026657423 563032477 /nfs/dbraw/zinc/03/24/77/563032477.db2.gz HQVJHFYNRAFFEX-MRXNPFEDSA-N 0 0 483.295 4.518 1 0 JJAFRN O=C(Cc1ccccc1)NCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000026747727 563035089 /nfs/dbraw/zinc/03/50/89/563035089.db2.gz UNAACOUAVZXDCC-UHFFFAOYSA-N 0 0 486.015 4.617 1 0 JJAFRN Cc1cccc(NC(=O)N[C@H](COCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1 ZINC000026825116 563035965 /nfs/dbraw/zinc/03/59/65/563035965.db2.gz HYWPVMQNTSVAPF-HHHXNRCGSA-N 0 0 499.611 4.823 1 0 JJAFRN CCCCC[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12 ZINC000026951823 563037923 /nfs/dbraw/zinc/03/79/23/563037923.db2.gz ADEDQEZHVQJIPA-GVAUOCQISA-N 0 0 454.574 4.765 1 0 JJAFRN 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CCCOc1c(NC(=O)NO)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC ZINC000027720102 563050258 /nfs/dbraw/zinc/05/02/58/563050258.db2.gz MWHGHQWTNUKKLX-QZTJIDSGSA-N 0 0 476.526 4.613 1 0 JJAFRN CCOC(=O)N1CCC(N2c3ccc(Cl)cc3C(c3ccccc3Cl)=NCC2=O)CC1 ZINC000027747977 563051180 /nfs/dbraw/zinc/05/11/80/563051180.db2.gz ANJJDVUBWBXTPP-UHFFFAOYSA-N 0 0 460.361 4.798 1 0 JJAFRN CC(=O)NCCN1C(=O)c2ccccc2[C@]1(OCc1ccc(C(C)(C)C)cc1)c1ccccc1 ZINC000028124067 563056928 /nfs/dbraw/zinc/05/69/28/563056928.db2.gz BTICYABAFSUXAA-GDLZYMKVSA-N 0 0 456.586 4.994 1 0 JJAFRN CCCc1cc(OCc2cccnc2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000028251862 563059062 /nfs/dbraw/zinc/05/90/62/563059062.db2.gz FEJWEVAJSCGRPF-UHFFFAOYSA-N 0 0 478.556 4.670 1 0 JJAFRN O=C(OCC(Cl)(Cl)Cl)N(C(=O)OCC(Cl)(Cl)Cl)c1onc2c1CCC2 ZINC000028346106 563060851 /nfs/dbraw/zinc/06/08/51/563060851.db2.gz QVMHQYCOVJJFQN-UHFFFAOYSA-N 0 0 474.939 4.983 1 0 JJAFRN CN(C)[C@H]1C[NH2+][C@@H](C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccccc2)C1 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ZINC000034802755 563116209 /nfs/dbraw/zinc/11/62/09/563116209.db2.gz SAMCEVLBPWDZMX-UHFFFAOYSA-N 0 0 495.591 4.733 1 0 JJAFRN O=C(CN(CC1CC1)C(=O)Nc1ccc(Cl)cc1)Nc1ccc(-n2ccccc2=O)cc1F ZINC000034826043 563116692 /nfs/dbraw/zinc/11/66/92/563116692.db2.gz ZYFBGHVEONCXAB-UHFFFAOYSA-N 0 0 468.916 4.513 1 0 JJAFRN COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4)nc3)c2cc1OC ZINC000035833600 563120649 /nfs/dbraw/zinc/12/06/49/563120649.db2.gz OFSUNBICLAXORV-UHFFFAOYSA-N 0 0 460.515 4.566 1 0 JJAFRN COC(=O)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1 ZINC000036187651 563123920 /nfs/dbraw/zinc/12/39/20/563123920.db2.gz ZVFOPGNMNZDCDF-UHFFFAOYSA-N 0 0 482.327 4.779 1 0 JJAFRN Cc1cccc(Cl)c1NC(=O)N(C)c1cc(Nc2ccc(N3CCOCC3)cc2)ncn1 ZINC000036187647 563123965 /nfs/dbraw/zinc/12/39/65/563123965.db2.gz VLTKNRCZKXNDOM-UHFFFAOYSA-N 0 0 452.946 4.687 1 0 JJAFRN O=c1cc(-c2ccccc2)c2ccc(COc3cc(F)cc([C@@]4(O)C[C@@H]5OC[C@H](C4)O5)c3)cc2o1 ZINC000036222882 563124641 /nfs/dbraw/zinc/12/46/41/563124641.db2.gz 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CCOc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1 ZINC000040401576 563139561 /nfs/dbraw/zinc/13/95/61/563139561.db2.gz BMKZCNAGGQRCQV-UHFFFAOYSA-N 0 0 450.502 4.588 1 0 JJAFRN COc1noc2c1cc(C(=CCCN1CCOC1=O)c1cc3c(OC)noc3c(C)c1)cc2C ZINC000040405166 563139955 /nfs/dbraw/zinc/13/99/55/563139955.db2.gz KQTPPDXXSDECOK-UHFFFAOYSA-N 0 0 463.490 4.877 1 0 JJAFRN c1ccc(COc2ccc(OCCCc3nn[nH]n3)cc2OCc2ccc3ccccc3n2)cc1 ZINC000040506020 563145005 /nfs/dbraw/zinc/14/50/05/563145005.db2.gz KMQBATNEZIJBGA-UHFFFAOYSA-N 0 0 467.529 4.918 1 0 JJAFRN COC(=O)c1ccccc1N1C(=O)O[C@H](COC(=O)Cc2ccccc2)[C@H]1CC1CCCCC1 ZINC000040567069 563145929 /nfs/dbraw/zinc/14/59/29/563145929.db2.gz OOMCYZUEKCSBCK-DNQXCXABSA-N 0 0 465.546 4.923 1 0 JJAFRN C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2ccccn2)CC1 ZINC000040640393 563147201 /nfs/dbraw/zinc/14/72/01/563147201.db2.gz WPIUGWPHZRJCKU-NVLVTIJYSA-N 0 0 485.672 4.863 1 0 JJAFRN 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ZINC000085542382 291536939 /nfs/dbraw/zinc/53/69/39/291536939.db2.gz PVHHISIIMWHPLI-CDOQXMTLSA-N 0 0 488.665 4.728 1 0 biogenic,in-vitro JJAFRN COCCC[C@H]1Oc2ccc(OC)cc2[C@H](O)[C@@H]1[C@H]1COc2ccc(OC3CCCC3)cc2[C@H]1O ZINC000085592960 291544269 /nfs/dbraw/zinc/54/42/69/291544269.db2.gz LTZUTNPQMVWMEZ-FJUXYKJISA-N 0 0 484.589 4.596 1 0 biogenic,in-vitro JJAFRN COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2CCCCC[C@H](CCO)C2)OC(C)=O)ccc1O ZINC000085629499 291544958 /nfs/dbraw/zinc/54/49/58/291544958.db2.gz CYSCTIIZVHQUBK-HBAHCVPVSA-N 0 0 464.599 4.556 1 0 biogenic,in-vitro JJAFRN COc1cc([C@@H]2COc3cc(OC)c4c(c3[C@@H]2OC(C)=O)CCc2cc(O)ccc2-4)ccc1O ZINC000013378526 291544969 /nfs/dbraw/zinc/54/49/69/291544969.db2.gz QDTMSPUGALRFKA-CCLHPLFOSA-N 0 0 462.498 4.661 1 0 biogenic,in-vitro JJAFRN O=C(c1cccc(C(F)(F)F)c1)N1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O ZINC000002927803 194172235 /nfs/dbraw/zinc/17/22/35/194172235.db2.gz VQEZBDWJHHQDFT-QFIPXVFZSA-N 0 0 464.443 4.741 1 0 JJAFRN CCOc1ccc(CO[C@H]2[C@@H]([C@@H]3COC4(CCCCC4)O3)O[C@H]3OC4(CCCCC4)O[C@@H]32)cc1 ZINC000004201919 521012818 /nfs/dbraw/zinc/01/28/18/521012818.db2.gz XUIUVPHHFKBKNF-KKGFQHLNSA-N 0 0 474.594 4.847 1 0 JJAFRN COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3cncs3)CC2)c1 ZINC000012329134 525715460 /nfs/dbraw/zinc/71/54/60/525715460.db2.gz KNWPPTHIQWAHQZ-UHFFFAOYSA-N 0 0 457.559 4.691 1 0 JJAFRN C/C=C(/C)C(=O)OC[C@H]1[C@@H](Cc2ccc(OC)c(OC)c2)CO[C@@H]1c1ccc(OC)c(OC)c1 ZINC000038659878 560086030 /nfs/dbraw/zinc/08/60/30/560086030.db2.gz ZODXGUUEHGOUMO-HRPHUONDSA-N 0 0 470.562 4.777 1 0 biogenic,in-vitro JJAFRN COc1cc(Nc2nc(NCCc3cccnc3)nc(-c3ccccc3)n2)ccc1-c1cnco1 ZINC000000594027 562918213 /nfs/dbraw/zinc/91/82/13/562918213.db2.gz FVDVIWFUMKDFEB-UHFFFAOYSA-N 0 0 465.517 4.995 1 0 JJAFRN O=C(c1cccs1)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000001491466 562920422 /nfs/dbraw/zinc/92/04/22/562920422.db2.gz JFSOKTWCCJAICZ-UHFFFAOYSA-N 0 0 470.959 4.646 1 0 JJAFRN CCCCc1nc2ccc(OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001552338 562921263 /nfs/dbraw/zinc/92/12/63/562921263.db2.gz IQDYDCPHNKGCIS-UHFFFAOYSA-N 0 0 466.545 4.643 1 0 JJAFRN CCCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O ZINC000001555160 562921433 /nfs/dbraw/zinc/92/14/33/562921433.db2.gz KOKLHTAATCAYDT-UHFFFAOYSA-N 0 0 459.598 4.863 1 0 JJAFRN O=C(Nc1nc2c(cc(F)cc2F)s1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000002714033 562925862 /nfs/dbraw/zinc/92/58/62/562925862.db2.gz CAGIBRDRGDKSEV-UHFFFAOYSA-N 0 0 471.510 4.578 1 0 JJAFRN O=C(CCCCCn1c(=O)c2ccccc2nc1SCc1ccncc1)NCc1ccco1 ZINC000002970461 562926455 /nfs/dbraw/zinc/92/64/55/562926455.db2.gz MKOABWNEWKDAIC-UHFFFAOYSA-N 0 0 462.575 4.554 3 0 JJAFRN COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)Cn3cccn3)o2)ccc1-c1cnco1 ZINC000003594918 562927329 /nfs/dbraw/zinc/92/73/29/562927329.db2.gz BTEZQWVAXBQEGB-UHFFFAOYSA-N 0 0 470.489 4.608 1 0 JJAFRN CC(C)(C)OC(=O)CN1c2ccccc2CC[C@@H](NC(=O)Nc2cccc3ccccc32)C1=O ZINC000003780392 562927831 /nfs/dbraw/zinc/92/78/31/562927831.db2.gz ASWMJVZBNJCXGG-JOCHJYFZSA-N 0 0 459.546 4.651 1 0 JJAFRN COc1c(C[S@](=O)c2nc3cscc3[nH]2)nccc1OCc1ccc(C(F)(F)F)cc1 ZINC000003796069 562928304 /nfs/dbraw/zinc/92/83/04/562928304.db2.gz CHTSNIHRMSFBHW-WJOKGBTCSA-N 0 0 467.494 4.934 1 0 JJAFRN CCN1c2ccccc2C(C2CC2)=N[C@H](NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C1=O ZINC000003930163 562930114 /nfs/dbraw/zinc/93/01/14/562930114.db2.gz SZJIZSWWCNDPID-NRFANRHFSA-N 0 0 497.439 4.975 1 0 JJAFRN CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c[nH]c(-c3ccccc3)n1)CC2 ZINC000003942900 562930384 /nfs/dbraw/zinc/93/03/84/562930384.db2.gz ODQZDIKXBXEYOO-VWLOTQADSA-N 0 0 491.680 4.509 1 0 JJAFRN C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@H]2C(=O)Cn1cnc2c1nc[nH]c2=S ZINC000003954301 562930800 /nfs/dbraw/zinc/93/08/00/562930800.db2.gz UWSZBXUQILDRMN-JBLSDKSFSA-N 0 0 464.635 4.832 1 0 JJAFRN COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3)[C@](O)(c3ccc(Cl)cc3)C2)cc1 ZINC000005807971 562934888 /nfs/dbraw/zinc/93/48/88/562934888.db2.gz RWMSKHGRJXBBCW-XMMPIXPASA-N 0 0 471.340 4.863 1 0 JJAFRN Cc1ccc(OC[C@@H]2O[C@@H](n3cnc4c3ncnc4Cl)C[C@H]2Oc2ccc(C)cc2)cc1 ZINC000005833767 562935257 /nfs/dbraw/zinc/93/52/57/562935257.db2.gz PKEBFWDTGKVWKA-QHAWAJNXSA-N 0 0 450.926 4.911 1 0 JJAFRN CCCc1cc2c(n1Cc1ccco1)[C@H](C)[C@@H]1CN(C(=O)c3ccccc3)[C@@](C)(C(=O)OC)[C@@H]21 ZINC000008021537 562938593 /nfs/dbraw/zinc/93/85/93/562938593.db2.gz WFXBEVMUNKOKLH-ICIVADJRSA-N 0 0 460.574 4.987 1 0 JJAFRN COc1ccc(-n2ncc(C(=O)NCc3cccs3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000008597577 562944738 /nfs/dbraw/zinc/94/47/38/562944738.db2.gz XVCHOWNWYQPDGH-UHFFFAOYSA-N 0 0 496.633 4.987 1 0 JJAFRN COc1cccc(CNC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)c1OC ZINC000008603579 562946002 /nfs/dbraw/zinc/94/60/02/562946002.db2.gz JQAIUXYVUZKHKU-UHFFFAOYSA-N 0 0 473.573 4.938 1 0 JJAFRN COc1ccc(OC)c(CNC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)c1 ZINC000008603664 562946053 /nfs/dbraw/zinc/94/60/53/562946053.db2.gz VLBWLYHNBNYNPU-UHFFFAOYSA-N 0 0 473.573 4.938 1 0 JJAFRN Cc1nn(-c2cccc(Cl)c2C)c2c1c(C)cc(=O)n2CC(=O)N1CCCc2ccccc21 ZINC000008604193 562946241 /nfs/dbraw/zinc/94/62/41/562946241.db2.gz UOMOFVDXXCZRHR-UHFFFAOYSA-N 0 0 460.965 4.745 1 0 JJAFRN COc1ccccc1NC(=O)CSc1nc2c3ccccc3oc2c(=O)n1Cc1ccco1 ZINC000008604936 562946552 /nfs/dbraw/zinc/94/65/52/562946552.db2.gz LVFVEXNRYGZFKO-UHFFFAOYSA-N 0 0 461.499 4.523 1 0 JJAFRN COc1ccc(-c2nc(Cn3c4c(c(C)nn4-c4ccccc4)c(C)cc3=O)c(C)o2)c(OC)c1 ZINC000008605769 562946765 /nfs/dbraw/zinc/94/67/65/562946765.db2.gz JPLRWSSWUCYCDO-UHFFFAOYSA-N 0 0 470.529 4.833 1 0 JJAFRN Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1[C@H](C)C(=O)Nc1ccc(Br)cc1F ZINC000008611407 562947713 /nfs/dbraw/zinc/94/77/13/562947713.db2.gz PJTKVSGXUCVJCP-OAHLLOKOSA-N 0 0 483.341 4.905 1 0 JJAFRN C[C@@H]1C[C@@H](C)CN(C(=O)CSC2=Nc3ccccc3C3=N[C@H](Cc4c[nH]c5ccccc45)C(=O)N32)C1 ZINC000008670565 562949183 /nfs/dbraw/zinc/94/91/83/562949183.db2.gz KEJFEGKATNXCPA-QZTZHPFYSA-N 0 0 499.640 4.607 3 0 JJAFRN COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NC2CCCC2)c1 ZINC000008681891 562951310 /nfs/dbraw/zinc/95/13/10/562951310.db2.gz XSUHYSPQNXYHDC-LEWJYISDSA-N 0 0 460.324 4.812 3 0 JJAFRN CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)cc1OCC ZINC000009125200 562955526 /nfs/dbraw/zinc/95/55/26/562955526.db2.gz QMMBAMDVIXUGGI-UHFFFAOYSA-N 0 0 464.518 4.657 3 0 JJAFRN CCOc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2c1C ZINC000009673206 562956765 /nfs/dbraw/zinc/95/67/65/562956765.db2.gz WKIPITWCGDNMDT-QZTJIDSGSA-N 0 0 484.618 4.737 1 0 JJAFRN Cc1ccc2[nH]c(SCC(=O)N3CCC4(C[C@H]4C(=O)Nc4ccc(F)c(F)c4)CC3)nc2c1 ZINC000011881647 562957897 /nfs/dbraw/zinc/95/78/97/562957897.db2.gz IWPVEFPVFALIIX-INIZCTEOSA-N 0 0 470.545 4.509 1 0 JJAFRN COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3nc(C(C)C)cs3)CC2)[C@H]1O ZINC000012047461 562958885 /nfs/dbraw/zinc/95/88/85/562958885.db2.gz YTIVBVYSHKUGRK-FTJBHMTQSA-N 0 0 491.657 4.655 1 0 JJAFRN O=c1c(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)coc2ccccc21 ZINC000012047950 562958910 /nfs/dbraw/zinc/95/89/10/562958910.db2.gz NFTLOTYRJGZWOV-UHFFFAOYSA-N 0 0 497.595 4.626 1 0 JJAFRN O=C(NCCc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 ZINC000012478658 562960254 /nfs/dbraw/zinc/96/02/54/562960254.db2.gz ACQXZECTJJPWLS-VIZSFHNOSA-N 0 0 457.401 4.893 3 0 JJAFRN COc1ccc2[nH]c(C(=O)N3CCC(CO)(Cc4cccc(C(F)(F)F)c4)CC3)c(C)c2c1 ZINC000012725806 562960835 /nfs/dbraw/zinc/96/08/35/562960835.db2.gz KXYZOHAIRIKBJZ-UHFFFAOYSA-N 0 0 460.496 4.961 3 0 JJAFRN C[C@@H](NC(=O)N1CCC[C@H]1C(=O)OCCCc1ccc(Br)cc1)c1ccccc1 ZINC000013441727 562963492 /nfs/dbraw/zinc/96/34/92/562963492.db2.gz OTMXBUATWKZWBL-UTKZUKDTSA-N 0 0 459.384 4.860 1 0 JJAFRN CN(C)C(=O)c1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013442091 562963550 /nfs/dbraw/zinc/96/35/50/562963550.db2.gz MKNJXDNFBZJSIE-LJQANCHMSA-N 0 0 478.442 4.599 1 0 JJAFRN O=C(NCCCCCCNS(=O)(=O)c1cccc2ccccc21)[C@H]1CCc2ccccc2C1 ZINC000013443340 562963804 /nfs/dbraw/zinc/96/38/04/562963804.db2.gz DJXTUUAMOANQPB-DEOSSOPVSA-N 0 0 464.631 4.600 1 0 JJAFRN C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1)c1ccccc1 ZINC000013447100 562964367 /nfs/dbraw/zinc/96/43/67/562964367.db2.gz WYYRQHJMSINZND-UZTOHYMASA-N 0 0 462.553 4.935 1 0 JJAFRN CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2Cl)CC1 ZINC000013470553 562965383 /nfs/dbraw/zinc/96/53/83/562965383.db2.gz GYELUVCNTNLZSS-XVNBXDOJSA-N 0 0 493.412 4.620 1 0 JJAFRN Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1 ZINC000013471254 562965569 /nfs/dbraw/zinc/96/55/69/562965569.db2.gz HVJUJYFSYHNRDU-NRFANRHFSA-N 0 0 454.979 4.584 1 0 JJAFRN CCn1cc2c(n1)nc(NC(=O)Nc1ccc(Cl)c(Cl)c1)n1nc(-c3ccco3)nc21 ZINC000013472335 562965820 /nfs/dbraw/zinc/96/58/20/562965820.db2.gz UVJDRLQYFHNJIK-UHFFFAOYSA-N 0 0 457.281 4.705 1 0 JJAFRN CCCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1Cl)n1nc(-c3ccco3)nc21 ZINC000013472370 562965959 /nfs/dbraw/zinc/96/59/59/562965959.db2.gz RPCXHHPLDXSEJF-UHFFFAOYSA-N 0 0 450.890 4.832 1 0 JJAFRN CCOC(=O)c1ccc(N2N=C(c3ccc(OCC)c(OCC)c3)[C@H]3CC=CC[C@@H]3C2=O)cc1 ZINC000013474157 562966633 /nfs/dbraw/zinc/96/66/33/562966633.db2.gz OVLZKANHBRXYRB-VXKWHMMOSA-N 0 0 462.546 4.994 1 0 JJAFRN CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1 ZINC000013488664 562968338 /nfs/dbraw/zinc/96/83/38/562968338.db2.gz JETWJZFQCFXJCC-NLJOTIRTSA-N 0 0 472.670 4.653 1 0 JJAFRN CC(=O)NCCc1cccc2ccc(OCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc21 ZINC000013493859 562970300 /nfs/dbraw/zinc/97/03/00/562970300.db2.gz GOVADGSFUNYZTE-UHFFFAOYSA-N 0 0 484.596 4.808 1 0 JJAFRN Cc1[nH]c(=O)c2c3c(ccc2c1CCN1CCOCC1)nc(Nc1c(Cl)cccc1Cl)n3C ZINC000013494042 562970427 /nfs/dbraw/zinc/97/04/27/562970427.db2.gz NFKCXCSVZOJQAY-UHFFFAOYSA-N 0 0 486.403 4.648 1 0 JJAFRN CC(=O)NCCNc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)ncn1 ZINC000013536649 562972777 /nfs/dbraw/zinc/97/27/77/562972777.db2.gz ACFMMKRDPHHKDH-UHFFFAOYSA-N 0 0 495.996 4.592 1 0 JJAFRN COC(=O)c1ccc2c(c1)ncnc2N1CCN(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 ZINC000013538362 562972919 /nfs/dbraw/zinc/97/29/19/562972919.db2.gz VHLDQQMWFWBWNM-UHFFFAOYSA-N 0 0 483.528 4.563 1 0 JJAFRN COc1ccc2c(c1)ncnc2N1CCN(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 ZINC000013538347 562972931 /nfs/dbraw/zinc/97/29/31/562972931.db2.gz RWLASTUQSDYAKT-UHFFFAOYSA-N 0 0 455.518 4.785 1 0 JJAFRN CCCCNC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1 ZINC000013555212 562973646 /nfs/dbraw/zinc/97/36/46/562973646.db2.gz MOKNGVJROBEXLK-UHFFFAOYSA-N 0 0 468.785 4.950 1 0 JJAFRN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C[C@@H]1COC(C)(C)O1 ZINC000013586232 562976541 /nfs/dbraw/zinc/97/65/41/562976541.db2.gz ORBYALKANPKDNQ-GOSISDBHSA-N 0 0 456.543 4.583 1 0 JJAFRN Cn1cnnc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C ZINC000013587815 562977342 /nfs/dbraw/zinc/97/73/42/562977342.db2.gz VXSSQHPMYCZWRC-AREMUKBSSA-N 0 0 490.394 4.891 1 0 JJAFRN Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC1)C(=O)OC2 ZINC000013612787 562979703 /nfs/dbraw/zinc/97/97/03/562979703.db2.gz ZWJXIRPWGXRCTP-UHFFFAOYSA-N 0 0 483.568 4.786 1 0 JJAFRN CC(C)N1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S ZINC000013642238 562980277 /nfs/dbraw/zinc/98/02/77/562980277.db2.gz OPPVCBHBHKEVSH-UHFFFAOYSA-N 0 0 468.214 4.580 1 0 JJAFRN CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO ZINC000013656966 562981978 /nfs/dbraw/zinc/98/19/78/562981978.db2.gz JDWCBHXJTUFEHW-CUMRGQLISA-N 0 0 491.613 4.843 3 0 JJAFRN COc1ccc([C@@H](CC(=O)N2CCC[C@@H](C)C2)c2c(OC)cc(OC)c3ccc(=O)oc32)cc1 ZINC000013661468 562982326 /nfs/dbraw/zinc/98/23/26/562982326.db2.gz VGRDVRJLUBZFNR-DYESRHJHSA-N 0 0 465.546 4.599 3 0 JJAFRN Cc1cccc(NC(=O)Nc2ccc(-c3c(CN4CCOCC4)sc4ncnc(N)c43)cc2)c1 ZINC000013673654 562982933 /nfs/dbraw/zinc/98/29/33/562982933.db2.gz TXHCSJVBIFJCLK-UHFFFAOYSA-N 0 0 474.590 4.725 1 0 JJAFRN CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[P@](=O)(COCCn1cnc3c1ncnc3N)OC2 ZINC000013677707 562983661 /nfs/dbraw/zinc/98/36/61/562983661.db2.gz SHYJAJVCEXLKIR-XIFFEERXSA-N 0 0 473.514 4.780 1 0 JJAFRN CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(ccn2Cc2ccccc2-c2nn[nH]n2)c1 ZINC000013732388 562985363 /nfs/dbraw/zinc/98/53/63/562985363.db2.gz KISRTCGHXIJOLE-UHFFFAOYSA-N 0 0 462.561 4.842 1 0 JJAFRN CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@H](c3cccnc3)N2)c2cccc(OCc3ccccc3)c21 ZINC000013737519 562986135 /nfs/dbraw/zinc/98/61/35/562986135.db2.gz GICSEUMPYUINDH-BKMJKUGQSA-N 0 0 486.597 4.732 1 0 JJAFRN COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(C(F)(F)F)c2)cc1 ZINC000013761495 562989979 /nfs/dbraw/zinc/98/99/79/562989979.db2.gz YLUYDFCTBUPYGJ-RUZDIDTESA-N 0 0 484.426 4.841 1 0 JJAFRN O=S1(=O)c2cc(Cl)ccc2[C@@H](OCc2ccc(Cl)cc2Cl)[C@@H]1Cn1ccnc1 ZINC000013775813 562990767 /nfs/dbraw/zinc/99/07/67/562990767.db2.gz DUKGVFDRGOXABO-RBUKOAKNSA-N 0 0 457.766 4.957 1 0 JJAFRN O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1 ZINC000013782629 562992624 /nfs/dbraw/zinc/99/26/24/562992624.db2.gz VEGNRBAKYMVKPF-UHFFFAOYSA-N 0 0 469.972 4.661 1 0 JJAFRN COC(=O)Nc1cccc(CN2c3ccccc3CC[C@H](NC(=O)Nc3ccccc3)C2=O)c1 ZINC000013798981 562993665 /nfs/dbraw/zinc/99/36/65/562993665.db2.gz UDUGFTQZXRYOFX-QFIPXVFZSA-N 0 0 458.518 4.535 1 0 JJAFRN CSCC[C@H](NC(=O)c1ccc(C[NH2+][C@@H](CO)C2CCCCC2)cc1-c1ccccc1C)C(=O)[O-] ZINC000013802298 562994333 /nfs/dbraw/zinc/99/43/33/562994333.db2.gz ZPNGKLKMBATBLI-UIOOFZCWSA-N 0 0 498.689 4.629 1 0 JJAFRN O=C([C@H]1[C@H](c2ccccc2)C(c2ccccc2)=NN1c1ccc(Br)cc1)N1CCOC1=O ZINC000013813827 562996085 /nfs/dbraw/zinc/99/60/85/562996085.db2.gz BMBOMFSMAUFHAD-FYYLOGMGSA-N 0 0 490.357 4.805 3 0 aggregator JJAFRN O=C([C@H]1[C@H](c2ccc(Cl)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1)N1CCOC1=O ZINC000013813832 562996090 /nfs/dbraw/zinc/99/60/90/562996090.db2.gz CTIBUBXOSVFHPN-FYYLOGMGSA-N 0 0 463.896 4.835 3 0 aggregator JJAFRN Nc1cc(/C=C/C(=O)NCCCN2CCCC2=O)ccc1Sc1ccc(Cl)cc1Cl ZINC000013814876 562996258 /nfs/dbraw/zinc/99/62/58/562996258.db2.gz HLAMPZGWWZDEIB-WEVVVXLNSA-N 0 0 464.418 4.869 1 0 JJAFRN Cc1nnc2n1-c1sc(I)cc1C(c1ccccc1Cl)=N[C@@H]2C ZINC000013821120 562997615 /nfs/dbraw/zinc/99/76/15/562997615.db2.gz QTDCBFOPKBGSIW-MRVPVSSYSA-N 0 0 454.724 4.807 1 0 JJAFRN O=C(CNC(=O)c1ccccc1)N[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 ZINC000013831526 562999383 /nfs/dbraw/zinc/99/93/83/562999383.db2.gz CCQJYMIVJPGDAT-NRFANRHFSA-N 0 0 489.881 4.585 1 0 JJAFRN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1NC(=O)C(F)(F)F ZINC000013832865 563000137 /nfs/dbraw/zinc/00/01/37/563000137.db2.gz MRHPZMOMZXRMCH-UHFFFAOYSA-N 0 0 481.482 4.846 1 0 JJAFRN COc1ccc(OC)c(Cc2cc3c(nc(N)nc3Nc3cccc(Br)c3)[nH]2)c1 ZINC000013859509 563001666 /nfs/dbraw/zinc/00/16/66/563001666.db2.gz SMXAGMTVWRGJRI-UHFFFAOYSA-N 0 0 454.328 4.654 1 0 JJAFRN CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cccc4ccn(C)c43)c(Cl)c2)CC1 ZINC000013862553 563002847 /nfs/dbraw/zinc/00/28/47/563002847.db2.gz RINLDUKDNNFJSS-VQHVLOKHSA-N 0 0 453.995 4.687 1 0 JJAFRN COC(=O)c1ccc2nc(N[C@@H](CC3CCCCC3)C(=O)NCCNc3ccc(F)cc3)oc2c1 ZINC000014971599 563009814 /nfs/dbraw/zinc/00/98/14/563009814.db2.gz IWUJMASENWQWSW-QFIPXVFZSA-N 0 0 482.556 4.733 1 0 JJAFRN O=C1N[C@H](c2c[nH]c3cc(Br)ccc32)CN=C1c1c[nH]c2cc(Br)ccc21 ZINC000015266884 563011424 /nfs/dbraw/zinc/01/14/24/563011424.db2.gz LJVUNJVGWMVCQH-SFHVURJKSA-N 0 0 486.167 4.834 1 0 JJAFRN CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(OC)cc1)C(=O)C1CC1 ZINC000016569231 563013137 /nfs/dbraw/zinc/01/31/37/563013137.db2.gz SONOTECSQMLCET-MHZLTWQESA-N 0 0 457.574 4.961 1 0 JJAFRN CCOC(=O)c1csc([C@@H](CSCc2ccc(OC)cc2)N2C(=O)c3ccccc3C2=O)n1 ZINC000017220550 563013884 /nfs/dbraw/zinc/01/38/84/563013884.db2.gz PTAAZYBMBXUBEG-HXUWFJFHSA-N 0 0 482.583 4.599 1 0 JJAFRN COc1ccc([C@@H]2C=CCN(C(=O)c3ccc(C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018068990 563014442 /nfs/dbraw/zinc/01/44/42/563014442.db2.gz VVTUGUICVMNVBU-SANMLTNESA-N 0 0 458.533 4.925 3 0 JJAFRN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2c2cnn(C)c2)c1 ZINC000018096094 563014447 /nfs/dbraw/zinc/01/44/47/563014447.db2.gz HXUQXYWKGQUQGC-DFBJGRDBSA-N 0 0 453.546 4.964 1 0 JJAFRN CC(C)N1CCN(CCN2CCN([C@@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022441343 563016959 /nfs/dbraw/zinc/01/69/59/563016959.db2.gz SDFCYOFNWWEZEI-AZGAKELHSA-N 0 0 485.047 4.819 1 0 JJAFRN O=C1c2ccccc2CC[C@@H]1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000022927618 563017827 /nfs/dbraw/zinc/01/78/27/563017827.db2.gz ODGVGANRUNPGAN-HHHXNRCGSA-N 0 0 454.614 4.856 1 0 JJAFRN O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@@H](CCc2ccccc2)C1 ZINC000025982909 563020942 /nfs/dbraw/zinc/02/09/42/563020942.db2.gz GMWYRWYOPACUFK-VWLOTQADSA-N 0 0 472.614 4.622 1 0 JJAFRN CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1Br ZINC000026156267 563022606 /nfs/dbraw/zinc/02/26/06/563022606.db2.gz DHRWMOMHDSFVPL-UHFFFAOYSA-N 0 0 479.382 4.868 1 0 JJAFRN O=C1Nc2ccccc2C2=N[C@@H](CN3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN21 ZINC000026291771 563025797 /nfs/dbraw/zinc/02/57/97/563025797.db2.gz SPAPWHPOWVWEMJ-JYFHCDHNSA-N 0 0 486.019 4.724 1 0 JJAFRN O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cccnc1 ZINC000026416886 563027855 /nfs/dbraw/zinc/02/78/55/563027855.db2.gz NNJUVUGJJDKQLJ-UHFFFAOYSA-N 0 0 492.620 4.650 1 0 JJAFRN CCOC(=O)C1=C(COCC(C)(C)O)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000026478041 563028205 /nfs/dbraw/zinc/02/82/05/563028205.db2.gz RILRKXCEZNQHDH-SPGGGKMGSA-N 0 0 472.365 4.572 1 0 JJAFRN CC(C)(O)c1ccc([C@@H](Cc2ccc(=O)[nH]c2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1 ZINC000026493830 563028543 /nfs/dbraw/zinc/02/85/43/563028543.db2.gz FHOUGFYGTBEGKS-IBGZPJMESA-N 0 0 456.489 4.901 1 0 JJAFRN COc1cc([C@@H]2Cc3[nH]c4ccccc4c3[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc(OC)c1OC ZINC000026498381 563028957 /nfs/dbraw/zinc/02/89/57/563028957.db2.gz KMZWOUZGSADVKF-YZYNAAERSA-N 0 0 482.536 4.807 1 0 JJAFRN CCCCn1nc2n(c1=O)[C@@H](c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CC[C@H]2CCC ZINC000026577506 563030783 /nfs/dbraw/zinc/03/07/83/563030783.db2.gz VAVPHXVLHKKEPH-NFBKMPQASA-N 0 0 457.582 4.959 1 0 JJAFRN Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCOCC3)cc2)c1 ZINC000026665163 563032894 /nfs/dbraw/zinc/03/28/94/563032894.db2.gz YHGHMFOYFUPMEB-IZZNHLLZSA-N 0 0 465.571 4.776 1 0 JJAFRN CC(C)N1CCN(CCN2CCN([C@H]3C[C@@H](c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026671148 563033308 /nfs/dbraw/zinc/03/33/08/563033308.db2.gz CVLNVCXWAROBFP-AHWVRZQESA-N 0 0 467.057 4.680 1 0 JJAFRN CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1c(OC)cccc1OC ZINC000026745588 563034967 /nfs/dbraw/zinc/03/49/67/563034967.db2.gz QIDJHFGWITYXML-NGSMNFOVSA-N 0 0 478.633 4.985 1 0 JJAFRN CCCCC[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N12 ZINC000026950943 563037953 /nfs/dbraw/zinc/03/79/53/563037953.db2.gz NIEKLTBCTFTKSQ-ZLNRFVROSA-N 0 0 496.652 4.736 1 0 JJAFRN CC(=O)SC[C@@H]1CCCCCCCCSC[C@@H](C(=O)OCc2ccccc2)NC1=O ZINC000027212134 563042146 /nfs/dbraw/zinc/04/21/46/563042146.db2.gz NWIQQFVLDLHXTP-SFTDATJTSA-N 0 0 451.654 4.588 1 0 JJAFRN CO[C@](C(=O)NC[C@H]1CN=C(c2ccccc2F)c2ccccc2N1C)(c1ccccc1)C(F)(F)F ZINC000027518905 563044615 /nfs/dbraw/zinc/04/46/15/563044615.db2.gz MTGNVJNIHBKCLZ-BCHFMIIMSA-N 0 0 499.508 4.702 1 0 JJAFRN COc1cc2nc(N3CCC(Nc4ccc(C(=O)OC(C)(C)C)cc4)CC3)nc(OC)c2cc1OC ZINC000027524015 563045270 /nfs/dbraw/zinc/04/52/70/563045270.db2.gz SOMOAJATEMDQEL-UHFFFAOYSA-N 0 0 494.592 4.692 1 0 JJAFRN CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1 ZINC000027554059 563046149 /nfs/dbraw/zinc/04/61/49/563046149.db2.gz HKWFOIOUBWUYKS-CMWHORQMSA-N 0 0 454.579 4.865 1 0 JJAFRN CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000027736646 563050855 /nfs/dbraw/zinc/05/08/55/563050855.db2.gz LSHVKOSGRMQGAL-SPGGGKMGSA-N 0 0 450.322 4.681 1 0 JJAFRN C[C@H]1S[C@@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N([C@@H](CCC[NH3+])C(=O)[O-])C1=O ZINC000027767696 563051588 /nfs/dbraw/zinc/05/15/88/563051588.db2.gz LLGYTUNLYBZOPN-HNKPZJSLSA-N 0 0 456.608 4.931 1 0 JJAFRN O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C[C@H]2COc3cc(Cl)c(Cl)cc3O2)CC1 ZINC000027883567 563052755 /nfs/dbraw/zinc/05/27/55/563052755.db2.gz CXDHPAAFIFQHOT-AWEZNQCLSA-N 0 0 468.768 4.767 1 0 JJAFRN CCCCC[C@H](O)/C=C/[C@H]1[C@H](SCC(=O)OCC)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC ZINC000028000079 563054308 /nfs/dbraw/zinc/05/43/08/563054308.db2.gz FSGZFSRKWFQNNZ-HZWQJBGFSA-N 0 0 468.656 4.644 1 0 JJAFRN CCSCCNC(=O)[C@H](CC(C)C)SC[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000028100538 563056068 /nfs/dbraw/zinc/05/60/68/563056068.db2.gz PEWZJPCVDVJOIB-RTWAWAEBSA-N 0 0 452.686 4.805 1 0 JJAFRN CC(=O)NCCN1C(=O)c2ccccc2[C@@]1(OCc1ccc(C(C)(C)C)cc1)c1ccccc1 ZINC000028124060 563056945 /nfs/dbraw/zinc/05/69/45/563056945.db2.gz BTICYABAFSUXAA-LJAQVGFWSA-N 0 0 456.586 4.994 1 0 JJAFRN COc1ccc([C@H](O)CN[C@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1 ZINC000028131994 563057318 /nfs/dbraw/zinc/05/73/18/563057318.db2.gz HKMINAQPDPJDOG-DGPALRBDSA-N 0 0 464.565 4.876 1 0 JJAFRN C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C(O)(CF)[C@H](O)C3)CCC[C@@]21C ZINC000028134770 563057489 /nfs/dbraw/zinc/05/74/89/563057489.db2.gz AGMYURYEYCARBY-NEMWZZFQSA-N 0 0 452.651 4.849 1 0 JJAFRN CCN(C(=O)c1cn(-c2ccc(OC)cc2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000028219166 563057788 /nfs/dbraw/zinc/05/77/88/563057788.db2.gz SHYISNDHJPLRGG-UHFFFAOYSA-N 0 0 464.468 4.953 1 0 JJAFRN Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1 ZINC000028233547 563058328 /nfs/dbraw/zinc/05/83/28/563058328.db2.gz UPCNRLYOUPHLAH-UHFFFAOYSA-N 0 0 478.911 4.742 1 0 JJAFRN Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1 ZINC000028233551 563058387 /nfs/dbraw/zinc/05/83/87/563058387.db2.gz GBNYOANAAKFYIH-UHFFFAOYSA-N 0 0 460.921 4.603 1 0 JJAFRN O=C(/C=C/c1ccccc1C(F)(F)F)N[C@@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl ZINC000028342932 563060514 /nfs/dbraw/zinc/06/05/14/563060514.db2.gz BFYFERPOCKEHPQ-HVHJFMEUSA-N 0 0 497.757 4.913 1 0 JJAFRN O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1)c1ccccn1 ZINC000028353148 563061240 /nfs/dbraw/zinc/06/12/40/563061240.db2.gz IKDPHCOJIWPJEY-DMPWYTOCSA-N 0 0 488.034 4.521 1 0 JJAFRN O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)OCc1ccccc1 ZINC000028358099 563061511 /nfs/dbraw/zinc/06/15/11/563061511.db2.gz UDAWXCPADPCVBL-VVZHRXSXSA-N 0 0 476.598 4.907 1 0 JJAFRN O=C(CN(CCCNc1ccnc2cc(Cl)ccc21)C(=O)c1ccncc1)NC1CCCCC1 ZINC000028360572 563061723 /nfs/dbraw/zinc/06/17/23/563061723.db2.gz MWQAYFNMDNGHPK-UHFFFAOYSA-N 0 0 480.012 4.677 1 0 JJAFRN CSN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c(F)c2)C(=O)O1 ZINC000028368394 563062124 /nfs/dbraw/zinc/06/21/24/563062124.db2.gz UPRPYHSGSHVNNZ-IBGZPJMESA-N 0 0 495.045 4.668 1 0 JJAFRN COc1cc(CNC(=O)COc2ccc(C(=O)Nc3cccc(F)c3)c3ccccc23)cc(OC)c1 ZINC000028368365 563062142 /nfs/dbraw/zinc/06/21/42/563062142.db2.gz YHHMNMAUSLLQNC-UHFFFAOYSA-N 0 0 488.515 4.944 1 0 JJAFRN CN(C)[C@@H]1C[NH2+][C@@H](C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccccc2)C1 ZINC000028461420 563064594 /nfs/dbraw/zinc/06/45/94/563064594.db2.gz MSYRPIBBKMBIGF-LADGPHEKSA-N 0 0 473.617 4.915 1 0 JJAFRN CCC1(CC)C(=O)N([C@H]2OC(=O)N(c3ccc(C)cc3)C2=O)[C@@H]1Sc1nc2ccccc2o1 ZINC000028462454 563064721 /nfs/dbraw/zinc/06/47/21/563064721.db2.gz ZGHYQHQLELXGJM-PZJWPPBQSA-N 0 0 465.531 4.713 1 0 JJAFRN CCC1(CC)C(=O)N([C@@H]2OC(=O)N(c3ccc(C)cc3)C2=O)[C@@H]1Sc1nc2ccccc2o1 ZINC000028462447 563064723 /nfs/dbraw/zinc/06/47/23/563064723.db2.gz ZGHYQHQLELXGJM-TZIWHRDSSA-N 0 0 465.531 4.713 1 0 JJAFRN CN(C)[C@@H]1C[NH2+][C@H](C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCC3)c2-c2ccccc2)C1 ZINC000028467377 563065048 /nfs/dbraw/zinc/06/50/48/563065048.db2.gz CBUTVXUSYPHKRU-GMAHTHKFSA-N 0 0 459.590 4.525 1 0 JJAFRN 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VQXDGQZAFQBRON-BPDUHACWSA-N 0 0 476.698 4.802 1 0 JJAFRN C[C@H](CCCCCNS(C)(=O)=O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C ZINC000049807543 563204224 /nfs/dbraw/zinc/20/42/24/563204224.db2.gz IQRRYNWWXUDZSM-MRLVZBOJSA-N 0 0 467.716 4.707 1 0 JJAFRN O=c1[nH]c2ccc(-c3nc4cc(-c5nc6cc(-c7ccccc7)ccc6[nH]5)ccc4[nH]3)cc2[nH]c1=O ZINC000053092884 563205019 /nfs/dbraw/zinc/20/50/19/563205019.db2.gz YZRGZZWACFOJOV-UHFFFAOYSA-N 0 0 470.492 4.970 1 0 JJAFRN Nc1ncc(-c2cnn(C3CCN(C(=O)c4ccccc4)CC3)c2)cc1-c1nc2ccccc2o1 ZINC000053243410 563205364 /nfs/dbraw/zinc/20/53/64/563205364.db2.gz HGMVZBFXUFZMFS-UHFFFAOYSA-N 0 0 464.529 4.813 1 0 JJAFRN NC(=S)N1N=C(c2ccc(Br)c(Br)c2)C[C@H]1c1ccc(F)cc1 ZINC000053298579 563205740 /nfs/dbraw/zinc/20/57/40/563205740.db2.gz HZBFCVQTWRSCGU-HNNXBMFYSA-N 0 0 457.166 4.745 1 0 JJAFRN COc1ccc(OC)c(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1 ZINC000053312303 563205757 /nfs/dbraw/zinc/20/57/57/563205757.db2.gz RIVYLYSZBFUVRM-UHFFFAOYSA-N 0 0 484.434 4.928 1 0 JJAFRN Cc1nc2ccccc2nc1CN1CCOc2ccc([C@@](C)(O)COc3ccccc3)cc2C1 ZINC000055042579 563205933 /nfs/dbraw/zinc/20/59/33/563205933.db2.gz GGYDWUZQZIPLKI-NDEPHWFRSA-N 0 0 455.558 4.619 1 0 JJAFRN COc1nc(/C=C/c2nc3n(n2)CCC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 ZINC000059103022 563208819 /nfs/dbraw/zinc/20/88/19/563208819.db2.gz AUFZYEFNFPUIKM-DBWMJRBXSA-N 0 0 466.467 4.689 1 0 JJAFRN C[C@@H](CC(=O)Nc1ccc2c(c1)c(=O)n(C)n2Cc1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000061895900 563209754 /nfs/dbraw/zinc/20/97/54/563209754.db2.gz UZTYYGVOYGKSBW-LBPRGKRZSA-N 0 0 459.390 4.934 3 0 JJAFRN CC(=O)Nc1cc(-c2cccc(NS(C)(=O)=O)c2)cn2c(-c3ccc(F)c(Cl)c3)cnc12 ZINC000061902443 563209942 /nfs/dbraw/zinc/20/99/42/563209942.db2.gz JBIJHFZBYDMHGX-UHFFFAOYSA-N 0 0 472.929 4.791 3 0 JJAFRN O=C(N[C@@H](c1ccccc1)c1cnccn1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000061902314 563209961 /nfs/dbraw/zinc/20/99/61/563209961.db2.gz YFCFBOQBDRFDJI-QHCPKHFHSA-N 0 0 455.389 4.901 3 0 JJAFRN CCc1nc2ccc(C(=O)NCCCn3ccnc3)cn2c1N(C)Cc1cc2ccccc2s1 ZINC000061903345 563210078 /nfs/dbraw/zinc/21/00/78/563210078.db2.gz JYCGVYUWFZMUKM-UHFFFAOYSA-N 0 0 472.618 4.764 3 0 JJAFRN CC(=O)Nc1cccc(-c2ccnc3c2C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)O3)c1 ZINC000061903933 563210165 /nfs/dbraw/zinc/21/01/65/563210165.db2.gz QQZDWOCIQFWFBR-FQEVSTJZSA-N 0 0 457.408 4.548 3 0 JJAFRN CN(C)c1ccc(CC(=O)N2CCC[C@@H](c3cc(C(=O)Nc4ccc(F)c(Cl)c4)no3)C2)cc1 ZINC000061906085 563210455 /nfs/dbraw/zinc/21/04/55/563210455.db2.gz RHWKILYTPOYTOJ-QGZVFWFLSA-N 0 0 484.959 4.734 3 0 JJAFRN COc1ccc(NC(=O)Cn2nnc(-c3ccccc3)c2COc2ccc3ccccc3c2)cn1 ZINC000061906472 563210486 /nfs/dbraw/zinc/21/04/86/563210486.db2.gz QVPJJIZGBNPDJO-UHFFFAOYSA-N 0 0 465.513 4.720 3 0 JJAFRN COC(=O)c1ccc(Cn2c(C)c(C(=O)Nc3cccc(Oc4ccccc4)c3)sc2=O)o1 ZINC000061907039 563210560 /nfs/dbraw/zinc/21/05/60/563210560.db2.gz WBMCYFRKTHVYAG-UHFFFAOYSA-N 0 0 464.499 4.691 3 0 JJAFRN COc1cc2nc3n(c(=O)c2cc1OC)-c1cc2ccccc2cc1C(=O)N[C@H]3Cc1ccccc1 ZINC000061921344 563211049 /nfs/dbraw/zinc/21/10/49/563211049.db2.gz ONYPRVIKURZWHM-QHCPKHFHSA-N 0 0 477.520 4.583 3 0 JJAFRN CC(C)(O)[C@H]1[C@H]2C[C@]3(C(=O)O2)[C@@H]1[C@@H]1CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]2(C)[C@@]1(C)C[C@@H]3O ZINC000118937502 571850107 /nfs/dbraw/zinc/85/01/07/571850107.db2.gz TUGGKIJIUJBTCO-SJZKNEKRSA-N 0 0 488.709 4.706 1 0 endogenous,in-man JJAFRN Cc1cc(C)cc(NC(=O)[C@@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)c1 ZINC000008610755 524432487 /nfs/dbraw/zinc/43/24/87/524432487.db2.gz IFQJLAIFSYOVAU-JOCHJYFZSA-N 0 0 467.573 4.771 1 0 JJAFRN Cc1cc(C)cc(NC(=O)[C@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)c1 ZINC000008610757 524433892 /nfs/dbraw/zinc/43/38/92/524433892.db2.gz IFQJLAIFSYOVAU-QFIPXVFZSA-N 0 0 467.573 4.771 1 0 JJAFRN COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(C)c(F)c3)CCC(=O)N2c2ccc3c(c2)OCO3)cc1 ZINC000004759591 525436196 /nfs/dbraw/zinc/43/61/96/525436196.db2.gz XMIXNJSBLHYZSB-RLWLMLJZSA-N 0 0 476.504 4.994 1 0 JJAFRN C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)CCC)C[C@@]23C(=C[C@H](OC)C[C@H]21)C(=O)O[C@H]3OC(C)=O ZINC000084153917 560046284 /nfs/dbraw/zinc/04/62/84/560046284.db2.gz JSWBVYDAGNPQEZ-USDDFDHHSA-N 0 0 474.594 4.661 1 0 biogenic,in-vitro JJAFRN COc1c(O)ccc(CCC(=O)C[C@H](O)C[C@H](C)CCCO)c1-c1ccc2ccc(O)cc2c1 ZINC000085597466 560063099 /nfs/dbraw/zinc/06/30/99/560063099.db2.gz FOIYSKTWXTYADC-IQGLISFBSA-N 0 0 466.574 4.978 1 0 biogenic,in-vitro JJAFRN CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)C=C(C(=O)C2CCCCC2)NN1 ZINC000006144144 562936918 /nfs/dbraw/zinc/93/69/18/562936918.db2.gz PMNVVKUHKPNXNR-UHFFFAOYSA-N 0 0 452.425 4.671 1 0 JJAFRN CCO[C@H](Cc1ccc(OCC[N@H+](C)C2c3ccccc3CCc3ccccc32)cc1)C(=O)[O-] ZINC000000588579 562918069 /nfs/dbraw/zinc/91/80/69/562918069.db2.gz YXUKYZQBPFMUTF-HHHXNRCGSA-N 0 0 459.586 4.918 1 0 JJAFRN COc1cc2c(cc1F)-c1c(c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1)SC2 ZINC000000839572 562919238 /nfs/dbraw/zinc/91/92/38/562919238.db2.gz NHGLUMVRJDITTP-UHFFFAOYSA-N 0 0 458.458 4.715 1 0 JJAFRN CCCCc1nc(Cl)c(CO)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1 ZINC000001534118 562920490 /nfs/dbraw/zinc/92/04/90/562920490.db2.gz SKJMRNVXULIIDT-UHFFFAOYSA-N 0 0 461.957 4.544 1 0 JJAFRN CCCSC1=Nc2ccccc2S(=O)(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001540840 562920844 /nfs/dbraw/zinc/92/08/44/562920844.db2.gz CFIDLJZZCJUWKD-UHFFFAOYSA-N 0 0 490.614 4.869 1 0 JJAFRN CN(C)C(=O)Oc1c(Br)cc(Br)cc1C(=O)OCc1ccccc1 ZINC000001614227 562921622 /nfs/dbraw/zinc/92/16/22/562921622.db2.gz FHQZUBIFNAGWQL-UHFFFAOYSA-N 0 0 457.118 4.629 1 0 JJAFRN CCOC(=O)c1sc(=NNc2nc3ccccc3cc2C2OCCO2)n(Cc2ccccc2)c1C ZINC000001631625 562921865 /nfs/dbraw/zinc/92/18/65/562921865.db2.gz VFUOVDJREUNKDO-WCTVFOPTSA-N 0 0 490.585 4.604 1 0 JJAFRN Cc1ccc(OC[C@@H]2O[C@H](n3cnc4c3ncnc4Cl)C[C@H]2Oc2ccc(C)cc2)cc1 ZINC000001650308 562922342 /nfs/dbraw/zinc/92/23/42/562922342.db2.gz PKEBFWDTGKVWKA-HKBOAZHASA-N 0 0 450.926 4.911 1 0 JJAFRN O=C(Nc1ccccc1)Nn1c(=O)c2cc(I)ccc2nc1-c1cccs1 ZINC000001663579 562923221 /nfs/dbraw/zinc/92/32/21/562923221.db2.gz RVBDCVSVRPTYRD-UHFFFAOYSA-N 0 0 488.310 4.505 1 0 JJAFRN O=S(=O)(c1ccccc1F)N(Cc1ccco1)Cc1nnc(-c2ccccc2Br)o1 ZINC000002647714 562925812 /nfs/dbraw/zinc/92/58/12/562925812.db2.gz HZDPTKWJPKSCBT-UHFFFAOYSA-N 0 0 492.326 4.622 3 0 JJAFRN Cc1c(C(=O)Nc2c(F)cccc2F)sc2nc(C)nc(N3CCN(c4ccccn4)CC3)c12 ZINC000002911859 562926108 /nfs/dbraw/zinc/92/61/08/562926108.db2.gz LJPOQUDPSZPKEB-UHFFFAOYSA-N 0 0 480.544 4.560 1 0 JJAFRN O=C(Nc1nc2cc(Cl)ccc2s1)[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc32)C1 ZINC000002929160 562926132 /nfs/dbraw/zinc/92/61/32/562926132.db2.gz UWLQCJJVPZRTNH-OAHLLOKOSA-N 0 0 487.006 4.537 3 0 JJAFRN O=C(Nc1cc(Cl)ccc1O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 ZINC000003629377 562927401 /nfs/dbraw/zinc/92/74/01/562927401.db2.gz YDUVQDFFGIYAHF-UHFFFAOYSA-N 0 0 476.798 4.755 1 0 JJAFRN COc1ccc2nccc([C@@H](O)CC[C@@H]3CC[N@H+](CCSc4cccs4)C[C@@H]3C(=O)[O-])c2c1 ZINC000003963013 562931121 /nfs/dbraw/zinc/93/11/21/562931121.db2.gz DSLCRNMTGWECHB-FHZYATBESA-N 0 0 486.659 4.934 1 0 JJAFRN CCOCCOCCOCC1(c2ccc(Oc3cncc4sc(C(=O)NC)cc43)cc2)CC1 ZINC000003994725 562931852 /nfs/dbraw/zinc/93/18/52/562931852.db2.gz IFRKZNJFCAWIOW-UHFFFAOYSA-N 0 0 470.591 4.550 1 0 JJAFRN CC(C)C[C@H](NC(=O)c1ccc(C[NH2+]Cc2cnc[nH]2)cc1-c1cccc2ccccc21)C(=O)[O-] ZINC000004806251 562933749 /nfs/dbraw/zinc/93/37/49/562933749.db2.gz LQNDTMZXYCNVNE-SANMLTNESA-N 0 0 470.573 4.749 1 0 JJAFRN CC(C)(C)OC(=O)N1C[C@H](CC(=O)OCc2ccccc2)C[C@H]1C(=O)OCC(Cl)(Cl)Cl ZINC000006040521 562936657 /nfs/dbraw/zinc/93/66/57/562936657.db2.gz GSQDPRPGTHUAPW-HOTGVXAUSA-N 0 0 494.799 4.659 1 0 JJAFRN CCCN(CCC)C(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn32)CC1 ZINC000006577117 562937646 /nfs/dbraw/zinc/93/76/46/562937646.db2.gz PAJWTFQORIDJTL-UHFFFAOYSA-N 0 0 493.652 4.895 3 0 JJAFRN CCn1c(C(=O)N2CCC[C@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)cc2sccc21 ZINC000008605013 562946537 /nfs/dbraw/zinc/94/65/37/562946537.db2.gz XSSDSUNYWITEPW-NRFANRHFSA-N 0 0 478.662 4.541 1 0 JJAFRN CCn1nc(C)c2c1n([C@H](C)C(=O)NCCc1ccc(Cl)cc1)c(=O)cc2-c1ccccc1 ZINC000008605254 562946663 /nfs/dbraw/zinc/94/66/63/562946663.db2.gz HCXYUHLYKXIOCY-GOSISDBHSA-N 0 0 462.981 4.767 1 0 JJAFRN COc1cccc(-c2nc(Cn3c4c(c(C)nn4-c4ccccc4)c(C)cc3=O)c(C)o2)c1OC ZINC000008605765 562946675 /nfs/dbraw/zinc/94/66/75/562946675.db2.gz ZQRIVIHUEYNCMN-UHFFFAOYSA-N 0 0 470.529 4.833 1 0 JJAFRN COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N(C)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000008663873 562948747 /nfs/dbraw/zinc/94/87/47/562948747.db2.gz VIEGMAUCXWHBOZ-DEOSSOPVSA-N 0 0 480.613 4.803 3 0 JJAFRN COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)N[C@H](C)C1CCCCC1)C2=O ZINC000008681999 562951387 /nfs/dbraw/zinc/95/13/87/562951387.db2.gz BWGFZZHEFHFUHB-HGPNYFESSA-N 0 0 467.518 4.804 3 0 aggregator JJAFRN O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000008683768 562951890 /nfs/dbraw/zinc/95/18/90/562951890.db2.gz SCTLBSYNIAUGSA-UHFFFAOYSA-N 0 0 461.568 4.814 3 0 JJAFRN Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 ZINC000008690975 562953947 /nfs/dbraw/zinc/95/39/47/562953947.db2.gz QJRJALKHFAQFCC-KRWDZBQOSA-N 0 0 456.546 4.594 3 0 JJAFRN COc1ccc(C(=O)N2CCC[C@@H](c3nc(SCc4ccccn4)ncc3C)C2)cc1F ZINC000011996235 562958373 /nfs/dbraw/zinc/95/83/73/562958373.db2.gz CTIJZLNUKNZUGP-GOSISDBHSA-N 0 0 452.555 4.640 1 0 JJAFRN Cc1csc(N2CCC[C@@H]2c2nc3cc(C(=O)NCCCO)ccc3n2Cc2ccc(C)cc2)n1 ZINC000012489776 562960284 /nfs/dbraw/zinc/96/02/84/562960284.db2.gz RWQXENGUMRMOBU-XMMPIXPASA-N 0 0 489.645 4.612 3 0 JJAFRN Cc1csc(N2CCC[C@H]2c2nc3cc(Cl)c(N4CCCCC4)cc3n2CCOCCO)n1 ZINC000012489980 562960291 /nfs/dbraw/zinc/96/02/91/562960291.db2.gz BLQHTSLVRHHBKN-FQEVSTJZSA-N 0 0 490.073 4.795 3 0 JJAFRN COc1ccc2c(c1)c(CC(=O)NCCCCCCO)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000013441188 562963228 /nfs/dbraw/zinc/96/32/28/562963228.db2.gz LWCZELSGXJVEFW-UHFFFAOYSA-N 0 0 456.970 4.512 1 0 JJAFRN C[C@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(C(=O)CO)CC1 ZINC000013455609 562965120 /nfs/dbraw/zinc/96/51/20/562965120.db2.gz QHGLZPAOZKDOBX-QGZVFWFLSA-N 0 0 453.554 4.807 1 0 JJAFRN COc1ccc2c(c1)oc(-c1ccc(OC)c(O)c1)c2[C@H](O)c1cc(OC)c(OC)c(OC)c1 ZINC000013474201 562966697 /nfs/dbraw/zinc/96/66/97/562966697.db2.gz ZYLXYCHDBYWVOA-XMMPIXPASA-N 0 0 466.486 4.930 1 0 JJAFRN CC(C)(O)c1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1 ZINC000013490139 562969156 /nfs/dbraw/zinc/96/91/56/562969156.db2.gz OUUNDJJSMFCHDR-QGZVFWFLSA-N 0 0 466.431 4.520 1 0 JJAFRN O=C(Cc1cc[n+]([O-])cc1)N1CCC([C@H]2c3ncccc3CCc3cc(Cl)c4[nH]ccc4c32)CC1 ZINC000013490769 562969358 /nfs/dbraw/zinc/96/93/58/562969358.db2.gz NBWCLOAUIPSQPV-AREMUKBSSA-N 0 0 487.003 4.562 1 0 JJAFRN O=C(Cc1ccccc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn21 ZINC000013527371 562971736 /nfs/dbraw/zinc/97/17/36/562971736.db2.gz BWLSCOHOGMFEIU-UHFFFAOYSA-N 0 0 477.528 4.548 1 0 JJAFRN C[C@](O)(COc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1 ZINC000013581001 562975752 /nfs/dbraw/zinc/97/57/52/562975752.db2.gz MQRYIYPPYXSXRD-INIZCTEOSA-N 0 0 452.654 4.890 1 0 JJAFRN C[C@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nncn21 ZINC000013584233 562976229 /nfs/dbraw/zinc/97/62/29/562976229.db2.gz YPXGDBHQKAJSNY-SFHVURJKSA-N 0 0 452.139 4.984 1 0 JJAFRN COc1cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc(OC)c1OC ZINC000013585683 562976323 /nfs/dbraw/zinc/97/63/23/562976323.db2.gz FRPMTGJEKAAEEN-UHFFFAOYSA-N 0 0 494.569 4.548 1 0 JJAFRN CCOCCn1cc(C2CC[NH+](CCOc3ccccc3C(=O)[O-])CC2)c2cccc(C)c21 ZINC000013586252 562976545 /nfs/dbraw/zinc/97/65/45/562976545.db2.gz WIQGPOWORKUTND-UHFFFAOYSA-N 0 0 450.579 4.943 1 0 JJAFRN Cn1cnnc1[C@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C ZINC000013587816 562977356 /nfs/dbraw/zinc/97/73/56/562977356.db2.gz VXSSQHPMYCZWRC-SANMLTNESA-N 0 0 490.394 4.891 1 0 JJAFRN O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ncccn2)cc1 ZINC000013608834 562979164 /nfs/dbraw/zinc/97/91/64/562979164.db2.gz HMFMXNMQUZMGQI-OWOJBTEDSA-N 0 0 482.415 4.559 1 0 JJAFRN CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO ZINC000013634935 562979931 /nfs/dbraw/zinc/97/99/31/562979931.db2.gz BFJMLSQDUXDYEI-TXTKFYIRSA-N 0 0 460.368 4.837 3 0 JJAFRN CCCCN1C(=O)NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C1=O ZINC000013642253 562980367 /nfs/dbraw/zinc/98/03/67/562980367.db2.gz KMJDATHIDYYGSK-UHFFFAOYSA-N 0 0 466.173 4.807 1 0 JJAFRN COc1cc(OC)cc(-c2cc3cnc(NCCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1 ZINC000013647877 562980764 /nfs/dbraw/zinc/98/07/64/562980764.db2.gz PYUIBNGQBBAKFO-UHFFFAOYSA-N 0 0 481.597 4.809 1 0 JJAFRN CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C\I)[C@@H]2CCc3cc(O)c(F)cc3[C@@H]12 ZINC000013651624 562981669 /nfs/dbraw/zinc/98/16/69/562981669.db2.gz AAFIUUNNZAMWCS-PDIQEPSPSA-N 0 0 472.338 4.692 1 0 JJAFRN CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2csc3ccccc32)[C@H]1CCCO ZINC000013656993 562981960 /nfs/dbraw/zinc/98/19/60/562981960.db2.gz JDWCBHXJTUFEHW-VXLXPWSCSA-N 0 0 491.613 4.843 3 0 JJAFRN CC[C@@H](C)[C@@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O ZINC000013659532 562982021 /nfs/dbraw/zinc/98/20/21/562982021.db2.gz UGUBLCDYYBDZDZ-FGCOXFRFSA-N 0 0 454.575 4.835 3 0 JJAFRN CC(C)(C)n1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(-c3ccco3)nc21 ZINC000013672031 562982690 /nfs/dbraw/zinc/98/26/90/562982690.db2.gz BKGNWAOTMICOMA-UHFFFAOYSA-N 0 0 450.890 4.786 1 0 JJAFRN CCCn1c2c(Cl)c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)[nH]c2c(=O)n(CCC)c1=O ZINC000013678749 562983801 /nfs/dbraw/zinc/98/38/01/562983801.db2.gz DPZXZYXYORFFKR-UHFFFAOYSA-N 0 0 494.979 4.649 1 0 JJAFRN CNC(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 ZINC000013733258 562985723 /nfs/dbraw/zinc/98/57/23/562985723.db2.gz YERVHMNPCKNRIB-KXEZBXAJSA-N 0 0 498.048 4.604 1 0 JJAFRN CSc1ccc([C@@H]2N=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1 ZINC000013741983 562987088 /nfs/dbraw/zinc/98/70/88/562987088.db2.gz DFJHHZAILUSFCZ-DEOSSOPVSA-N 0 0 481.643 4.888 1 0 JJAFRN CCCCc1nc(-c2cncc(C(=O)OC)c2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013742402 562987451 /nfs/dbraw/zinc/98/74/51/562987451.db2.gz HTVVKQCYUANDBC-UHFFFAOYSA-N 0 0 493.571 4.970 1 0 JJAFRN Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4cccs4)nn(C)c3N(C)C(=O)C2)cc1 ZINC000013743179 562987650 /nfs/dbraw/zinc/98/76/50/562987650.db2.gz NFBWKDIKGMERSD-UHFFFAOYSA-N 0 0 467.558 4.678 1 0 JJAFRN CCOCCn1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c2c1cccc2C(=O)OC ZINC000013776650 562990987 /nfs/dbraw/zinc/99/09/87/562990987.db2.gz ZTDQUQMLLQRMHP-UHFFFAOYSA-N 0 0 496.567 4.797 1 0 JJAFRN O=C1CCCCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1 ZINC000013817428 562996790 /nfs/dbraw/zinc/99/67/90/562996790.db2.gz ZJEHREFWDSGYHV-UHFFFAOYSA-N 0 0 460.578 4.692 1 0 JJAFRN CC(C)CCNC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000013821147 562997696 /nfs/dbraw/zinc/99/76/96/562997696.db2.gz AAYIGYNCAMMVQJ-ZNZIZOMTSA-N 0 0 482.665 4.895 1 0 JJAFRN CCCC[C@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000013831748 562999393 /nfs/dbraw/zinc/99/93/93/562999393.db2.gz IVQQERPSCPHOSQ-SFHVURJKSA-N 0 0 470.875 4.829 1 0 JJAFRN CCCCc1nn(C/C=C/c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832246 562999547 /nfs/dbraw/zinc/99/95/47/562999547.db2.gz VVEJSHYMBUICKN-FMIVXFBMSA-N 0 0 491.599 4.996 1 0 JJAFRN CC(C)Cc1ccc([C@H](C)C(=O)OCCCOc2no[n+]([O-])c2Sc2ccccc2)cc1 ZINC000013918915 563004710 /nfs/dbraw/zinc/00/47/10/563004710.db2.gz UQJQCSMAMIPARR-SFHVURJKSA-N 0 0 456.564 4.774 1 0 JJAFRN Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(NCCCN3CCOCC3)n2)s1 ZINC000014952196 563007211 /nfs/dbraw/zinc/00/72/11/563007211.db2.gz VRDHUYBHXDZLDI-UHFFFAOYSA-N 0 0 487.029 4.630 1 0 JJAFRN O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000014959409 563008140 /nfs/dbraw/zinc/00/81/40/563008140.db2.gz OWZPGYIQPQJPLP-YIXXDRMTSA-N 0 0 480.052 4.755 1 0 JJAFRN CC[NH+](CC)CCCNc1c(Cl)cccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964574 563008818 /nfs/dbraw/zinc/00/88/18/563008818.db2.gz YABHKFYISAIEEH-UHFFFAOYSA-N 0 0 494.057 4.862 1 0 JJAFRN CC[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000014973353 563010081 /nfs/dbraw/zinc/01/00/81/563010081.db2.gz OLRNQJGCPCSVOA-LJQANCHMSA-N 0 0 451.633 4.610 1 0 in-vitro JJAFRN CCC[C@@](O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F ZINC000014976850 563010418 /nfs/dbraw/zinc/01/04/18/563010418.db2.gz REGGUSMKWKQUJO-QGZVFWFLSA-N 0 0 455.420 4.994 1 0 JJAFRN O=C1NC[C@H](c2c[nH]c3cc(Br)ccc32)N=C1c1c[nH]c2cc(Br)ccc21 ZINC000015266920 563011449 /nfs/dbraw/zinc/01/14/49/563011449.db2.gz MYXLDFYXMNSXDR-GOSISDBHSA-N 0 0 486.167 4.834 1 0 in-vitro JJAFRN COc1ccc(C=C2CCC[C@H]3C2=NN(C(=O)CSc2nc[nH]n2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000015973820 563012709 /nfs/dbraw/zinc/01/27/09/563012709.db2.gz GJNXCRYDTJDWJC-KPZNNXDQSA-N 0 0 489.601 4.737 3 0 JJAFRN COc1ccc(C=C2CCC[C@H]3C2=NN(C(=O)CSc2nc[nH]n2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000015973822 563012753 /nfs/dbraw/zinc/01/27/53/563012753.db2.gz GJNXCRYDTJDWJC-FMDISDPZSA-N 0 0 489.601 4.737 3 0 JJAFRN COc1ccc(N[C@@H]2Oc3cc4c(cc3[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2C)OCO4)cc1 ZINC000016958705 563013324 /nfs/dbraw/zinc/01/33/24/563013324.db2.gz XWPTTYCGUZLNFK-GGXLCCHDSA-N 0 0 465.502 4.745 1 0 JJAFRN COc1cccc(CN=Nc2nnc(N=NCc3cccc(OC)c3OC)c3ccccc32)c1OC ZINC000017418771 563014133 /nfs/dbraw/zinc/01/41/33/563014133.db2.gz YFJUIJDONAIVMR-UHFFFAOYSA-N 0 0 486.532 4.556 3 0 JJAFRN COc1ccc([C@@H]2C=CCN(C(=O)C3CCCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000017885053 563014340 /nfs/dbraw/zinc/01/43/40/563014340.db2.gz MFZZBTLOTUHUHA-VWLOTQADSA-N 0 0 450.554 4.883 3 0 JJAFRN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000019781964 563015293 /nfs/dbraw/zinc/01/52/93/563015293.db2.gz BZBBBWGJKUVFCB-OYHNWAKOSA-N 0 0 469.921 4.977 1 0 JJAFRN CC(C)N1CCN(CCN2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940772 563019631 /nfs/dbraw/zinc/01/96/31/563019631.db2.gz SDFCYOFNWWEZEI-RSXGOPAZSA-N 0 0 485.047 4.819 1 0 JJAFRN CC(C)N1CCN(CCN2CCN([C@@H]3C[C@@H](c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940807 563019713 /nfs/dbraw/zinc/01/97/13/563019713.db2.gz CVLNVCXWAROBFP-AZGAKELHSA-N 0 0 467.057 4.680 1 0 JJAFRN Cc1ccc([C@@H]2C[C@@H](N3CCN(CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1 ZINC000022940818 563019719 /nfs/dbraw/zinc/01/97/19/563019719.db2.gz JRIOFYBJCTZIOW-AHKZPQOWSA-N 0 0 481.084 4.989 1 0 JJAFRN O=C(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360864 563020175 /nfs/dbraw/zinc/02/01/75/563020175.db2.gz JJFAOKMTNYBVNH-UHFFFAOYSA-N 0 0 464.556 4.500 1 0 JJAFRN COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)[C@H]3CC=CC[C@H]23)cc1Cl ZINC000026151863 563022461 /nfs/dbraw/zinc/02/24/61/563022461.db2.gz IHTDRAFPVZMGCQ-YSSFQJQWSA-N 0 0 476.964 4.542 1 0 JJAFRN COC(=O)[C@H](Oc1nc(OC)cc(OC)n1)[C@@](C)(Oc1ccc(C(C)C)cc1)c1ccccc1 ZINC000026258325 563024714 /nfs/dbraw/zinc/02/47/14/563024714.db2.gz GJGNTDZVUULBFL-OZXSUGGESA-N 0 0 466.534 4.532 1 0 JJAFRN COC(=O)[C@@H](Oc1nc(OC)cc(OC)n1)[C@](C)(Oc1ccc(C(C)C)cc1)c1ccccc1 ZINC000026258333 563024715 /nfs/dbraw/zinc/02/47/15/563024715.db2.gz GJGNTDZVUULBFL-ZEQKJWHPSA-N 0 0 466.534 4.532 1 0 JJAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=Cc4cc(-c5cccs5)no4)CC3)c(F)c2)C(=O)O1 ZINC000026277653 563025305 /nfs/dbraw/zinc/02/53/05/563025305.db2.gz DVAZCVWCQRZFNH-FQEVSTJZSA-N 0 0 496.564 4.687 1 0 JJAFRN O=c1[nH]c2ccccc2n1CCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026379124 563026466 /nfs/dbraw/zinc/02/64/66/563026466.db2.gz DYLJDEUIZSKBJX-HOFKKMOUSA-N 0 0 474.555 4.502 1 0 JJAFRN Cc1nnc(SC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C[C@H]3S2)s1 ZINC000026379198 563026477 /nfs/dbraw/zinc/02/64/77/563026477.db2.gz JPKLQIRAJPGGBW-QGZVFWFLSA-N 0 0 467.597 4.746 1 0 JJAFRN Nc1cc(-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)nn1-c1ccc(C(F)(F)F)cc1 ZINC000026383027 563026881 /nfs/dbraw/zinc/02/68/81/563026881.db2.gz WSBHZSVKKICZAF-UHFFFAOYSA-N 0 0 472.492 4.619 1 0 JJAFRN COCCN(CCOC)c1nc2c(ncn2C(C)C)c(NCc2ccc(-c3ccccc3)cc2)n1 ZINC000026644866 563031737 /nfs/dbraw/zinc/03/17/37/563031737.db2.gz UTTIGEUYRCHRPN-UHFFFAOYSA-N 0 0 474.609 4.786 1 0 JJAFRN Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1 ZINC000026658515 563032568 /nfs/dbraw/zinc/03/25/68/563032568.db2.gz CVKQGSBGAGUZJD-NRFANRHFSA-N 0 0 493.966 4.901 1 0 JJAFRN Cc1ccc([C@@H]2C[C@H](N3CCN(CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1 ZINC000026669073 563033222 /nfs/dbraw/zinc/03/32/22/563033222.db2.gz JRIOFYBJCTZIOW-BDYUSTAISA-N 0 0 481.084 4.989 1 0 JJAFRN CCCCC[C@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN([C@@H](C)C(=O)NC(N)=O)CC1 ZINC000026674961 563033559 /nfs/dbraw/zinc/03/35/59/563033559.db2.gz QJPUVHWJHIBPQG-KSZLIROESA-N 0 0 471.642 4.926 1 0 JJAFRN Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N3CC2 ZINC000027216896 563042292 /nfs/dbraw/zinc/04/22/92/563042292.db2.gz ARDFFCMLUIODAO-QHCPKHFHSA-N 0 0 464.352 4.798 1 0 JJAFRN CO[C@@](C(=O)NC[C@H]1CN=C(c2ccccc2F)c2ccccc2N1C)(c1ccccc1)C(F)(F)F ZINC000027518904 563044606 /nfs/dbraw/zinc/04/46/06/563044606.db2.gz MTGNVJNIHBKCLZ-NIYFSFCBSA-N 0 0 499.508 4.702 1 0 JJAFRN CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 ZINC000027552780 563046074 /nfs/dbraw/zinc/04/60/74/563046074.db2.gz BWYBHULDGDXZAO-LHJASFMCSA-N 0 0 454.579 4.516 1 0 JJAFRN CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 ZINC000027551700 563046098 /nfs/dbraw/zinc/04/60/98/563046098.db2.gz QGBIFMJAQARMNQ-UARVFEMVSA-N 0 0 456.595 4.740 1 0 JJAFRN COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCCCCC2CCCCC2)cc(OC)c1OC ZINC000027563119 563046965 /nfs/dbraw/zinc/04/69/65/563046965.db2.gz YLIUXWNHHRSUMF-NRFANRHFSA-N 0 0 489.609 4.570 1 0 JJAFRN CCCOc1c(NC(=O)N(C)O)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC ZINC000027720078 563050235 /nfs/dbraw/zinc/05/02/35/563050235.db2.gz INTBCVQSXXPZPS-RTBURBONSA-N 0 0 490.553 4.956 1 0 JJAFRN Cc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1Br ZINC000027730610 563050658 /nfs/dbraw/zinc/05/06/58/563050658.db2.gz AIFGORXVHYMPII-UHFFFAOYSA-N 0 0 472.427 4.623 1 0 JJAFRN O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C[C@@H]2COc3cc(Cl)c(Cl)cc3O2)CC1 ZINC000027883560 563052714 /nfs/dbraw/zinc/05/27/14/563052714.db2.gz CXDHPAAFIFQHOT-CQSZACIVSA-N 0 0 468.768 4.767 1 0 JJAFRN Cc1ccc(OC[C@H]2O[C@H](n3ncc(Cl)c(Cl)c3=O)C[C@@H]2Oc2ccc(C)cc2)cc1 ZINC000027892820 563052932 /nfs/dbraw/zinc/05/29/32/563052932.db2.gz KRTZGAYJXPDHMN-HBMCJLEFSA-N 0 0 461.345 4.981 1 0 JJAFRN C[C@@H]([C@@H](c1ccc2cc(OCc3ccc(OCC(=O)[O-])cc3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028128843 563057107 /nfs/dbraw/zinc/05/71/07/563057107.db2.gz BZFNUUDZCGKAST-PPHZAIPVSA-N 0 0 459.546 4.618 1 0 JJAFRN O=C1O[C@@H](COc2ccccn2)CN1c1ccc(N2CCN(c3ccccc3Cl)CC2)c(F)c1 ZINC000028360929 563061710 /nfs/dbraw/zinc/06/17/10/563061710.db2.gz NOZCEFPGIWQLCW-LJQANCHMSA-N 0 0 482.943 4.605 1 0 JJAFRN CCNC(=O)c1ccc(C(c2cc(N)cc(C(=O)[O-])c2)=C2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccoc2)cc1 ZINC000028371757 563062416 /nfs/dbraw/zinc/06/24/16/563062416.db2.gz UDONEOLICXJNMG-WMPKNSHKSA-N 0 0 485.584 4.939 1 0 JJAFRN CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N(CC)CCCCCCCCC(N)=O)n1 ZINC000028459092 563064379 /nfs/dbraw/zinc/06/43/79/563064379.db2.gz FAVZYEVVWWTRAD-UHFFFAOYSA-N 0 0 497.636 4.809 1 0 JJAFRN CCC1(CC)C(=O)N([C@H]2OC(=O)N(c3ccc(C)cc3)C2=O)[C@H]1Sc1nc2ccccc2o1 ZINC000028462458 563064722 /nfs/dbraw/zinc/06/47/22/563064722.db2.gz ZGHYQHQLELXGJM-FPOVZHCZSA-N 0 0 465.531 4.713 1 0 JJAFRN CCC1(CC)C(=O)N([C@@H]2OC(=O)N(c3ccc(C)cc3)C2=O)[C@H]1Sc1nc2ccccc2o1 ZINC000028462450 563064738 /nfs/dbraw/zinc/06/47/38/563064738.db2.gz ZGHYQHQLELXGJM-CTNGQTDRSA-N 0 0 465.531 4.713 1 0 JJAFRN CN(C)[C@H]1C[NH2+][C@@H](C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCC3)c2-c2ccccc2)C1 ZINC000028467373 563065042 /nfs/dbraw/zinc/06/50/42/563065042.db2.gz CBUTVXUSYPHKRU-FYYLOGMGSA-N 0 0 459.590 4.525 1 0 JJAFRN 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Cc1cccc(N2CCN(C[C@H](O)COc3cccc(C(=O)CCc4ccccc4)c3)CC2)c1C ZINC000028636604 563071842 /nfs/dbraw/zinc/07/18/42/563071842.db2.gz ASNAPVUCVQMNNL-MHZLTWQESA-N 0 0 472.629 4.681 1 0 JJAFRN C[C@@]1(O)CC[C@@H]2[C@@H]1CC=C(CO)[C@@H](CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)O[C@@H]3CC[C@]1(C)O)C2(C)C ZINC000028647088 563073546 /nfs/dbraw/zinc/07/35/46/563073546.db2.gz WWNUXCFWCRMYCN-ONGCRIIZSA-N 0 0 492.741 4.994 1 0 JJAFRN CC(=O)Nc1nc2c(cccc2Oc2cc(N3CCN([C@H](C)c4cccc(F)c4)CC3)ncn2)s1 ZINC000028702009 563074549 /nfs/dbraw/zinc/07/45/49/563074549.db2.gz CBSJIXIPUARMRT-MRXNPFEDSA-N 0 0 492.580 4.859 1 0 JJAFRN Brc1ccc(-c2nnc3n2ccc2nnc(-c4ccc(Br)cc4)n23)cc1 ZINC000028712775 563077141 /nfs/dbraw/zinc/07/71/41/563077141.db2.gz VEBIMHWTNUHWGD-UHFFFAOYSA-N 0 0 470.128 4.631 1 0 JJAFRN CCn1c(-c2cccs2)nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=S ZINC000028774415 563079259 /nfs/dbraw/zinc/07/92/59/563079259.db2.gz WGKRBMSZXSJQOZ-UHFFFAOYSA-N 0 0 453.559 4.961 1 0 JJAFRN O=C(CCc1cccnc1)N1CCC(NC(=O)[C@@H](c2ccccc2Cl)[C@@H]2C=CCCC2)CC1 ZINC000028818749 563080225 /nfs/dbraw/zinc/08/02/25/563080225.db2.gz AUYZLYFQFBCESA-QFQXNSOFSA-N 0 0 466.025 4.915 1 0 JJAFRN CCC[C@@]1(O)CCN(C(=O)OC2([C@H]3CCC[C@@H](CC)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)C1 ZINC000028827247 563083012 /nfs/dbraw/zinc/08/30/12/563083012.db2.gz FOLUGZSGXXYTEH-KJXAQDMKSA-N 0 0 499.073 4.568 1 0 JJAFRN C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ncco3)c2)COC1=O ZINC000028950043 563086864 /nfs/dbraw/zinc/08/68/64/563086864.db2.gz XENPPYOLQQQIFY-PDDLMNHVSA-N 0 0 495.579 4.762 1 0 JJAFRN Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cl)nn1-c1ncccc1Cl ZINC000028956885 563088380 /nfs/dbraw/zinc/08/83/80/563088380.db2.gz LVJYTMAGIHHUQG-UHFFFAOYSA-N 0 0 466.756 4.926 1 0 JJAFRN CC[C@H](C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@H](C)[C@H](C)C2 ZINC000028972265 563089775 /nfs/dbraw/zinc/08/97/75/563089775.db2.gz RMXHLDWUDHWRRF-QMDYUFGOSA-N 0 0 486.561 4.921 1 0 JJAFRN Cc1ccc(NC(=O)[C@@H](NC(=O)Cc2ccccc2)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1 ZINC000028976490 563090225 /nfs/dbraw/zinc/09/02/25/563090225.db2.gz LWHPJSYHXUBMMH-NDEPHWFRSA-N 0 0 492.579 4.868 1 0 JJAFRN CN1CCN([C@H](C(=O)Nc2ccc3ccccc3c2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 ZINC000028976587 563090231 /nfs/dbraw/zinc/09/02/31/563090231.db2.gz GTPMUKYYACFDFQ-NDEPHWFRSA-N 0 0 493.611 4.602 1 0 JJAFRN CCOC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)c1ccc(-c2nc(N)sc2CC(C)C)o1 ZINC000029055139 563093484 /nfs/dbraw/zinc/09/34/84/563093484.db2.gz HOOCGGFHDGMWKY-PBNKOMEISA-N 0 0 477.523 4.622 1 0 JJAFRN Cc1[nH]c2cc(Cl)ccc2c1[C@@H]1CC(C(F)(F)F)=NN1c1ccc(S(N)(=O)=O)cc1 ZINC000029061366 563093868 /nfs/dbraw/zinc/09/38/68/563093868.db2.gz GOTJJVYMGLJGDI-INIZCTEOSA-N 0 0 456.877 4.647 1 0 JJAFRN Cc1c(C(=O)CC2C(=O)CC(C)(C)CC2=O)c(C(=O)Nc2ccccc2)nn1-c1ccccc1 ZINC000029123349 563094296 /nfs/dbraw/zinc/09/42/96/563094296.db2.gz JJRMMVVIABVHJE-UHFFFAOYSA-N 0 0 457.530 4.580 1 0 JJAFRN CCc1cccc(-c2sc(NCc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1 ZINC000029127141 563095385 /nfs/dbraw/zinc/09/53/85/563095385.db2.gz OXRNBFWNDKMMAZ-UHFFFAOYSA-N 0 0 458.543 4.874 1 0 JJAFRN CCCCO[C@H]1CCCC[C@@H]1N(C(=O)NCCCOc1ccc2[nH]c(=O)ccc2c1)C1CC1 ZINC000029253658 563099656 /nfs/dbraw/zinc/09/96/56/563099656.db2.gz QIVIRSSDWXJPFF-ZEQRLZLVSA-N 0 0 455.599 4.599 1 0 JJAFRN CCOC(=O)C=C1NC(C)=C(C(=O)OCC)[C@H](c2ccccc2C(F)(F)F)[C@H]1C(=O)OCC ZINC000029399553 563102369 /nfs/dbraw/zinc/10/23/69/563102369.db2.gz BIYIYMPEVICJBW-ZKMZRDRYSA-N 0 0 469.456 4.696 1 0 JJAFRN Cc1cc(C(=O)N(C)c2ccccc2F)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1 ZINC000029465001 563104052 /nfs/dbraw/zinc/10/40/52/563104052.db2.gz QKQSYEKLLLWTHO-UHFFFAOYSA-N 0 0 468.532 4.795 1 0 JJAFRN CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1nc(CC)n2C ZINC000029465222 563104115 /nfs/dbraw/zinc/10/41/15/563104115.db2.gz RJQAXYIODHNWGR-UHFFFAOYSA-N 0 0 467.581 4.580 1 0 JJAFRN CCOC(=O)/C=C1\C[C@](C)(C(C)C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029466110 563104138 /nfs/dbraw/zinc/10/41/38/563104138.db2.gz OFSHFAWNMHDFOA-RJRUJURLSA-N 0 0 473.577 4.765 1 0 JJAFRN CCOC(=O)c1cc([C@H](O)c2ccc(Cl)cc2Cl)cn1S(=O)(=O)c1ccc(C)cc1 ZINC000029563111 563107129 /nfs/dbraw/zinc/10/71/29/563107129.db2.gz BEYYJORPMDSXDQ-FQEVSTJZSA-N 0 0 468.358 4.599 1 0 JJAFRN O=C(Nc1cccc2ccccc21)N1CC[C@@H](CNc2nccc(-n3cnc4ccccc43)n2)C1 ZINC000034036992 563111915 /nfs/dbraw/zinc/11/19/15/563111915.db2.gz LGMQADQEYUGYFM-IBGZPJMESA-N 0 0 463.545 4.935 1 0 JJAFRN COc1ccc([N-]S(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000034631824 563114119 /nfs/dbraw/zinc/11/41/19/563114119.db2.gz YYOPPUAMJVYCGY-OKILXGFUSA-N 0 0 480.055 4.859 1 0 JJAFRN CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)c(C(=O)N2CCS(=O)(=O)CC2)s1 ZINC000034631921 563114139 /nfs/dbraw/zinc/11/41/39/563114139.db2.gz GXMISGZAEMRZRO-UHFFFAOYSA-N 0 0 485.631 4.713 1 0 JJAFRN CC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O ZINC000034729395 563114878 /nfs/dbraw/zinc/11/48/78/563114878.db2.gz RORHYGHROQVTJE-XYPQWYOHSA-N 0 0 462.586 4.912 1 0 JJAFRN CS(=O)(=O)c1cccc(-c2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)c1 ZINC000034820128 563116577 /nfs/dbraw/zinc/11/65/77/563116577.db2.gz UDHWRZWZJJDEJM-UHFFFAOYSA-N 0 0 499.600 4.695 1 0 JJAFRN CCOC(=O)C[C@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1cccc2ccccc21 ZINC000035050006 563118466 /nfs/dbraw/zinc/11/84/66/563118466.db2.gz IXCQZYAZANQVAR-QHCPKHFHSA-N 0 0 474.538 4.533 1 0 JJAFRN COc1cc(C(=O)c2sc(-c3ccc(I)cc3)cc2N)cc(OC)c1OC ZINC000035065319 563118729 /nfs/dbraw/zinc/11/87/29/563118729.db2.gz UQYWAVHPNRSYGA-UHFFFAOYSA-N 0 0 495.338 4.859 1 0 JJAFRN C[C@@H](Oc1cc(-c2cnn(CC3(O)CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl ZINC000035850622 563120752 /nfs/dbraw/zinc/12/07/52/563120752.db2.gz VHPWHKHEMDSMHE-CYBMUJFWSA-N 0 0 481.355 4.655 1 0 JJAFRN COc1ccc(C2=N[C@H](c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4n[nH]cc4c3)=C(C)N2)cn1 ZINC000035985592 563121788 /nfs/dbraw/zinc/12/17/88/563121788.db2.gz 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CC(C)C[C@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O ZINC000036382402 563128022 /nfs/dbraw/zinc/12/80/22/563128022.db2.gz JJUXJNRRCIQXNK-HSZRJFAPSA-N 0 0 491.039 4.830 3 0 JJAFRN COc1ccc(SC[C@H](C)CN2CC[C@H](NC(=O)OCc3ccccc3)CCC2=O)cc1 ZINC000036383117 563128323 /nfs/dbraw/zinc/12/83/23/563128323.db2.gz NWHFDFSHWJWUAG-TZIWHRDSSA-N 0 0 456.608 4.731 3 0 JJAFRN O=C(c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O)N1CCC(Cc2ccccc2)CC1 ZINC000036384295 563128416 /nfs/dbraw/zinc/12/84/16/563128416.db2.gz MQQJRZLRXSPKOQ-UHFFFAOYSA-N 0 0 479.985 4.812 3 0 JJAFRN COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000036384356 563128491 /nfs/dbraw/zinc/12/84/91/563128491.db2.gz NDOSKDOWCLCLBF-RBBKRZOGSA-N 0 0 486.490 4.981 3 0 JJAFRN Cc1sc(C(=O)CCc2cc(C)c(OCCNS(C)(=O)=O)c(C)c2)c2c1[C@H]1[C@@H](C2)C1(C)C ZINC000036479711 563130523 /nfs/dbraw/zinc/13/05/23/563130523.db2.gz NYLCBPKYJLDJQH-DENIHFKCSA-N 0 0 475.676 4.713 1 0 JJAFRN CCC(O)(CC)CS[C@H](C)C1=CC[C@@H]2/C(=C/C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@]12C ZINC000036478974 563130529 /nfs/dbraw/zinc/13/05/29/563130529.db2.gz QTIVANCGWUMBSQ-OKUYAPPYSA-N 0 0 464.712 4.915 1 0 JJAFRN CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@]12C ZINC000036478973 563130531 /nfs/dbraw/zinc/13/05/31/563130531.db2.gz QTIVANCGWUMBSQ-RUIONWQKSA-N 0 0 464.712 4.915 1 0 JJAFRN CC(C)C[C@H](CO)Nc1nc(SCc2cccc(Br)c2)nc2nc(N)sc21 ZINC000038381480 563134104 /nfs/dbraw/zinc/13/41/04/563134104.db2.gz FVQFHIDXFRDHQK-CYBMUJFWSA-N 0 0 468.446 4.542 1 0 JJAFRN CC(C)C[C@H](CO)Nc1nc(SCc2ccc(Br)cc2)nc2nc(N)sc21 ZINC000038381482 563134187 /nfs/dbraw/zinc/13/41/87/563134187.db2.gz GCRWKKDSTSZGGK-CYBMUJFWSA-N 0 0 468.446 4.542 1 0 JJAFRN [NH3+][C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000038519070 563134942 /nfs/dbraw/zinc/13/49/42/563134942.db2.gz LMULOQOHXLHEER-SCLBCKFNSA-N 0 0 494.325 4.551 1 0 JJAFRN 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4.655 1 0 JJAFRN O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2C(F)(F)F)CC1 ZINC000040410824 563140723 /nfs/dbraw/zinc/14/07/23/563140723.db2.gz SKIMIJDRZJUATF-UHFFFAOYSA-N 0 0 457.276 4.662 1 0 JJAFRN C[N@H+](Cc1ccc(C(=O)[O-])cc1)C1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 ZINC000040414234 563141219 /nfs/dbraw/zinc/14/12/19/563141219.db2.gz QXYCGXSMYIGPMK-UHFFFAOYSA-N 0 0 473.573 4.712 1 0 JJAFRN O=C(COc1cccc(Cl)c1)NC1CCN(Cc2cn(-c3ccc(C(F)(F)F)cc3)cn2)CC1 ZINC000040421504 563141562 /nfs/dbraw/zinc/14/15/62/563141562.db2.gz HFXQEFZKQIJXKM-UHFFFAOYSA-N 0 0 492.929 4.704 1 0 JJAFRN O=C(c1ccco1)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1 ZINC000040423526 563142498 /nfs/dbraw/zinc/14/24/98/563142498.db2.gz IHQLIHYAVGXRSO-UHFFFAOYSA-N 0 0 489.336 4.831 1 0 JJAFRN Clc1ccc2c(c1)C(c1ccccc1)=NCc1nnc([C@@H](CN3CCOCC3)c3ccccc3)n1-2 ZINC000040640422 563147192 /nfs/dbraw/zinc/14/71/92/563147192.db2.gz NOAJZHHXEVOSOL-DEOSSOPVSA-N 0 0 484.003 4.736 1 0 JJAFRN C=C(SCCNC(=O)NCCCCCCNC(=O)NCCSc1ccccc1O)/C(C)=C\C 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/nfs/dbraw/zinc/15/15/09/563151509.db2.gz UTEMLOIUZLVPPE-VVGSNODYSA-N 0 0 458.473 4.652 1 0 JJAFRN O=C(OC[C@@]1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1)c1ccc(C(F)(F)F)cc1 ZINC000040891694 563153100 /nfs/dbraw/zinc/15/31/00/563153100.db2.gz IGGYDDIASLLQTA-WKSDAVQWSA-N 0 0 474.353 4.643 1 0 JJAFRN CCn1c2ccccc2c2cc(CNc3cnc(-c4ccc(C[C@H]([NH3+])C(=O)[O-])cc4)cn3)ccc21 ZINC000040895677 563153835 /nfs/dbraw/zinc/15/38/35/563153835.db2.gz LEGHNPRYLKPGTM-QHCPKHFHSA-N 0 0 465.557 4.838 1 0 JJAFRN COc1cccc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)c1 ZINC000040900395 563154601 /nfs/dbraw/zinc/15/46/01/563154601.db2.gz UXUOKLNDJZQSCD-UHFFFAOYSA-N 0 0 468.557 4.597 1 0 JJAFRN CO[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)C2=C1C(=O)O[C@H]2O ZINC000040917950 563156032 /nfs/dbraw/zinc/15/60/32/563156032.db2.gz AAGQILLTUBPRPF-VCZKCASYSA-N 0 0 474.638 4.784 1 0 in-vitro JJAFRN CN(CCC[N@H+](C)Cc1ccc(C(=O)[O-])c(F)c1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040935646 563157834 /nfs/dbraw/zinc/15/78/34/563157834.db2.gz CTUGJPFPEFLOSX-UHFFFAOYSA-N 0 0 479.552 4.709 1 0 JJAFRN C[C@@H](C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccc(C(F)(F)F)cc1 ZINC000040950589 563159476 /nfs/dbraw/zinc/15/94/76/563159476.db2.gz JVRUXONLQGYKBC-CYBMUJFWSA-N 0 0 495.350 4.649 1 0 JJAFRN CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O ZINC000040950699 563159494 /nfs/dbraw/zinc/15/94/94/563159494.db2.gz FIBJPCXODZVPBQ-IBGZPJMESA-N 0 0 469.567 4.617 1 0 JJAFRN Cn1c(=O)[nH]c2c1nccc2Oc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1 ZINC000040950944 563159552 /nfs/dbraw/zinc/15/95/52/563159552.db2.gz LRLXPNPIOREGIL-UHFFFAOYSA-N 0 0 461.375 4.856 1 0 JJAFRN CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(OC)ccc(OC)c21 ZINC000040973113 563161421 /nfs/dbraw/zinc/16/14/21/563161421.db2.gz KJMASEJYNQFVRM-UHFFFAOYSA-N 0 0 452.595 4.908 1 0 JJAFRN CS(=O)(=O)c1ccc(Oc2cc(OC3CCCC3)cc(C(=O)Nc3nccs3)c2)cc1 ZINC000043074130 563166492 /nfs/dbraw/zinc/16/64/92/563166492.db2.gz IPUJCEBFTDHXQV-UHFFFAOYSA-N 0 0 458.561 4.913 1 0 JJAFRN COc1ccc(CCNc2nc3cc(OC)c(OC)cc3c(NCc3ccccc3)n2)cc1OC ZINC000045166940 563172910 /nfs/dbraw/zinc/17/29/10/563172910.db2.gz GHEKVLACVIADKN-UHFFFAOYSA-N 0 0 474.561 4.931 1 0 JJAFRN CC[N@H+](CCO)Cc1ccc(-c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045229366 563180786 /nfs/dbraw/zinc/18/07/86/563180786.db2.gz OYIYNOCAFUMEOC-UHFFFAOYSA-N 0 0 461.587 4.517 1 0 JJAFRN CC(=O)c1ccc2c(c1)nc(N(C)C)nc2NCc1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000045254421 563182453 /nfs/dbraw/zinc/18/24/53/563182453.db2.gz KGVIKCUJOCKZNT-UHFFFAOYSA-N 0 0 457.509 4.902 1 0 JJAFRN CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 ZINC000045259875 563183111 /nfs/dbraw/zinc/18/31/11/563183111.db2.gz AKLNTCAMXUXWIN-WWEWDKITSA-N 0 0 452.407 4.808 1 0 JJAFRN Cc1nc2c(c3nnc(-c4ccccc4)n3n2-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(=O)[nH]1 ZINC000045285403 563183805 /nfs/dbraw/zinc/18/38/05/563183805.db2.gz ZBSUDVPRBYZWQS-UHFFFAOYSA-N 0 0 497.522 4.663 1 0 JJAFRN CC(C)CCn1cc2c(n1)nc(NC(=O)Cc1ccc(Cl)cc1)n1nc(-c3ccco3)nc21 ZINC000045285127 563183818 /nfs/dbraw/zinc/18/38/18/563183818.db2.gz KASKCLZTEOJTOF-UHFFFAOYSA-N 0 0 463.929 4.615 1 0 JJAFRN COc1cc(C2=NO[C@H](COCc3nnc(-c4ccc(Cl)cc4Cl)o3)C2)cc(OC)c1OC ZINC000045287566 563184189 /nfs/dbraw/zinc/18/41/89/563184189.db2.gz RJGZHOLJYNPDIU-AWEZNQCLSA-N 0 0 494.331 4.779 1 0 JJAFRN Nc1nc2ccnc(-c3[nH]c(Br)c(Br)c3CCc3ccccc3)c2[nH]1 ZINC000045319746 563187924 /nfs/dbraw/zinc/18/79/24/563187924.db2.gz WLHOWOFHCYTPKI-UHFFFAOYSA-N 0 0 461.161 4.845 1 0 JJAFRN Cc1c2c(O)cc(O)cc2oc(=O)c1N1CCN(C(=O)Nc2ccccc2Oc2ccccc2)CC1 ZINC000045386448 563194494 /nfs/dbraw/zinc/19/44/94/563194494.db2.gz LMBVYTOLFGLOFG-UHFFFAOYSA-N 0 0 487.512 4.659 1 0 JJAFRN CN(CC[NH+](C)C)C(=O)Cn1c2cc(C(=O)[O-])ccc2c(C2CCCCC2)c1-c1ccoc1 ZINC000045392164 563195151 /nfs/dbraw/zinc/19/51/51/563195151.db2.gz IUPGQWJOXYOCRR-UHFFFAOYSA-N 0 0 451.567 4.667 1 0 JJAFRN Cc1ccc(C(=O)N(C(=S)OCCN2C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)cc1 ZINC000045484659 563195383 /nfs/dbraw/zinc/19/53/83/563195383.db2.gz RGTSWHFNAWVNSP-UHFFFAOYSA-N 0 0 478.957 4.893 1 0 JJAFRN Cc1ccc(N(C(=O)c2c(F)cccc2F)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000045494969 563195425 /nfs/dbraw/zinc/19/54/25/563195425.db2.gz AUJFAPPIIMFUJD-UHFFFAOYSA-N 0 0 480.492 4.518 1 0 JJAFRN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)N[C@@H]2CCc3ccccc32)cc1 ZINC000045497884 563196117 /nfs/dbraw/zinc/19/61/17/563196117.db2.gz KZVKGPJADMQNID-KAYWLYCHSA-N 0 0 486.612 4.658 1 0 JJAFRN COc1ccc([C@H]2ON=C(c3ccc(C4=NO[C@@H](c5ccc(OC)c(OC)c5)O4)cc3)O2)cc1OC ZINC000048999345 563196755 /nfs/dbraw/zinc/19/67/55/563196755.db2.gz JMWMUMIZJYQNAC-WMPKNSHKSA-N 0 0 492.484 4.535 1 0 JJAFRN Cc1ccc(C)n1-c1[nH]nc(Nc2ccccc2)c1C(=O)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000049088956 563201751 /nfs/dbraw/zinc/20/17/51/563201751.db2.gz DBNBFHZQRBXTHL-UHFFFAOYSA-N 0 0 474.590 4.852 1 0 JJAFRN COc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1 ZINC000049089371 563201892 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ASWMJVZBNJCXGG-QFIPXVFZSA-N 0 0 459.546 4.651 1 0 JJAFRN COc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)[C@H](c3ccccc3)S2(=O)=O)cc(OC)c1OC ZINC000001861044 562923663 /nfs/dbraw/zinc/92/36/63/562923663.db2.gz CYJGHRCSPZFAGJ-DIXABZHVSA-N 0 0 499.972 4.867 1 0 JJAFRN COc1cc(/C=C2\C(=O)N(c3ccccc3Cl)[C@H](c3ccccc3)S2(=O)=O)cc(OC)c1OC ZINC000001861035 562923689 /nfs/dbraw/zinc/92/36/89/562923689.db2.gz DEOBMPMMJDKEFH-DIXABZHVSA-N 0 0 499.972 4.867 1 0 JJAFRN CCOc1ccc(-c2cc3n(n2)c(=O)c2c(n3Cc3ccccc3)C(=O)N(C3CCCCC3)C2)cc1 ZINC000001915285 562924250 /nfs/dbraw/zinc/92/42/50/562924250.db2.gz DWFXYQXQAXJXMG-UHFFFAOYSA-N 0 0 482.584 4.899 1 0 JJAFRN COc1ccc(NC(=O)c2sc3ncnc(N4CCN(c5ccccn5)CC4)c3c2C)cc1Cl ZINC000002911686 562926062 /nfs/dbraw/zinc/92/60/62/562926062.db2.gz AUXWHDQNKCKZSR-UHFFFAOYSA-N 0 0 495.008 4.636 3 0 JJAFRN Cc1c(C(=O)Nc2ccc(C)cc2C)sc2nc(C)nc(N3CCN(c4ccccn4)CC3)c12 ZINC000002911803 562926100 /nfs/dbraw/zinc/92/61/00/562926100.db2.gz PUHHQBAOTQXQHF-UHFFFAOYSA-N 0 0 472.618 4.899 3 0 JJAFRN Cc1c(C(=O)Oc2ccc(Br)cc2)sc2ncn(Cc3ccccc3F)c(=O)c12 ZINC000002919976 562926115 /nfs/dbraw/zinc/92/61/15/562926115.db2.gz MQCMMXAEILXFMV-UHFFFAOYSA-N 0 0 473.323 4.936 1 0 JJAFRN c1ccc2nc(COc3ccc(CN4CCc5cccc(CCc6nn[nH]n6)c54)cc3)ccc2c1 ZINC000003812012 562928714 /nfs/dbraw/zinc/92/87/14/562928714.db2.gz XPOGQLYVHGZJRM-UHFFFAOYSA-N 0 0 462.557 4.675 1 0 JJAFRN O=C(NCCCOc1ccc2[nH]c(=O)ccc2c1)N([C@H]1CCCC[C@@H]1O)C1CCCCCCC1 ZINC000003916870 562929811 /nfs/dbraw/zinc/92/98/11/562929811.db2.gz HDKBRWNWTQPTJI-DQEYMECFSA-N 0 0 469.626 4.725 1 0 JJAFRN O=C(c1csnn1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1 ZINC000003955864 562930854 /nfs/dbraw/zinc/93/08/54/562930854.db2.gz ULDIRBDOQHSTDL-SFHVURJKSA-N 0 0 478.462 4.704 1 0 JJAFRN O=C(c1cccs1)[C@@H]1C[C@]2(CC[C@@]1(O)c1cccs1)CC(=O)Nc1ccccc1C2=O ZINC000005822786 562935116 /nfs/dbraw/zinc/93/51/16/562935116.db2.gz CQMGSRFJXIRQCZ-GHEQTVGYSA-N 0 0 451.569 4.892 1 0 JJAFRN COC(=O)c1cc2c3c(c1)Oc1cc(C(=O)OC)cc4c1C3c1c(cc(C(=O)OC)cc1O4)O2 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/nfs/dbraw/zinc/94/75/82/562947582.db2.gz RRLOLVFWQFULBU-OAHLLOKOSA-N 0 0 460.401 4.563 1 0 JJAFRN COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 ZINC000008672227 562949827 /nfs/dbraw/zinc/94/98/27/562949827.db2.gz MJDAUSZYWQQRBL-VWLOTQADSA-N 0 0 463.603 4.523 3 0 JJAFRN Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1 ZINC000008677526 562950712 /nfs/dbraw/zinc/95/07/12/562950712.db2.gz DYFMLSXFNUPZLS-XUZZJYLKSA-N 0 0 490.608 4.662 3 0 JJAFRN COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)N[C@H]1CCCc3ccccc31)C2=O ZINC000008681984 562951391 /nfs/dbraw/zinc/95/13/91/562951391.db2.gz WIMQHTSMUXUUAQ-KWTBFXGESA-N 0 0 487.508 4.913 3 0 aggregator JJAFRN CCC(=O)NCc1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1cccc(OC)c1 ZINC000012247710 562959476 /nfs/dbraw/zinc/95/94/76/562959476.db2.gz CMJLFHDACUDQNY-UHFFFAOYSA-N 0 0 450.486 4.613 1 0 JJAFRN O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1 ZINC000013118576 562961322 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1 0 JJAFRN CC[C@H](CO)Nc1nc(SCc2cccc(Oc3ccccc3)c2)nc2nc(N)sc21 ZINC000028570408 563070652 /nfs/dbraw/zinc/07/06/52/563070652.db2.gz ZWIOHZARRGGENW-OAHLLOKOSA-N 0 0 453.593 4.936 1 0 JJAFRN Cc1cccc(N2CCN(C[C@@H](O)COc3cccc(C(=O)CCc4ccccc4)c3)CC2)c1C ZINC000028636601 563071857 /nfs/dbraw/zinc/07/18/57/563071857.db2.gz ASNAPVUCVQMNNL-HHHXNRCGSA-N 0 0 472.629 4.681 1 0 JJAFRN COc1ccc(CCCN2C=CC=C3C2=Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N3C)cc1 ZINC000028638697 563071994 /nfs/dbraw/zinc/07/19/94/563071994.db2.gz VHXFZNDBHXMEGT-UHFFFAOYSA-N 0 0 477.508 4.724 1 0 JJAFRN CN1C2=CC=CN(CCc3ccc(OCc4ccccc4)cc3)C2=Nc2ccccc2S1(=O)=O ZINC000028637410 563072009 /nfs/dbraw/zinc/07/20/09/563072009.db2.gz MURMMINFAKKMMY-UHFFFAOYSA-N 0 0 471.582 4.886 1 0 JJAFRN COc1ccc2c(c1)OCC(c1ccc(F)cc1)=C2c1ccc(OCCN2CCOCC2)cc1 ZINC000028763048 563078413 /nfs/dbraw/zinc/07/84/13/563078413.db2.gz ZSPUPKVIYXURMI-UHFFFAOYSA-N 0 0 461.533 4.897 1 0 JJAFRN CCOC(=O)Cc1c(C)[nH]c(=O)c2c3c(ccc12)nc(Nc1c(Cl)cccc1Cl)n3C ZINC000028764797 563078564 /nfs/dbraw/zinc/07/85/64/563078564.db2.gz MPFUKHIECMGCDU-UHFFFAOYSA-N 0 0 459.333 4.879 1 0 JJAFRN Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2C[C@@H]3C=CC(=O)N3Cc3ccccc32)c(Cl)c1 ZINC000028824048 563081816 /nfs/dbraw/zinc/08/18/16/563081816.db2.gz OXCLWDVDHQWXLM-FQEVSTJZSA-N 0 0 489.934 4.967 1 0 JJAFRN COc1cc2c(cc1OC)/C(=C\c1ccc(NC(=O)Nc3ccc(N(C)C)cc3)cc1)C(=O)N2 ZINC000028900536 563086036 /nfs/dbraw/zinc/08/60/36/563086036.db2.gz BLKXUQYKWPUAPQ-FYJGNVAPSA-N 0 0 458.518 4.907 1 0 JJAFRN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4csc(-c5ccccc5)n4)n[nH]c2-3)C(=O)O1 ZINC000028949238 563086744 /nfs/dbraw/zinc/08/67/44/563086744.db2.gz RREYURVBEQFPTD-FQEVSTJZSA-N 0 0 499.596 4.817 1 0 JJAFRN CCCC[C@@H](CC)C[NH2+]CCCNc1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1OC ZINC000028949326 563086808 /nfs/dbraw/zinc/08/68/08/563086808.db2.gz RHARMLFTNPCHIJ-MRXNPFEDSA-N 0 0 461.578 4.790 1 0 JJAFRN CCOC(=O)n1c(-c2ccc3c(c2)C[C@H](NS(=O)(=O)c2ccccc2)C3)cc2ccccc21 ZINC000028949484 563086826 /nfs/dbraw/zinc/08/68/26/563086826.db2.gz NIMFRIUMYBJXEB-JOCHJYFZSA-N 0 0 460.555 4.759 1 0 JJAFRN COc1cc2cc(OC)c1OCCCCCCOc1ccc(cc1)[C@H](OC(C)=O)[C@H]2OC(C)=O ZINC000028954139 563088095 /nfs/dbraw/zinc/08/80/95/563088095.db2.gz IGEJUDVIXDPOJP-DQEYMECFSA-N 0 0 472.534 4.944 1 0 JJAFRN NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(C(=O)c5ccccc5)CC4)cc3)nc2c1 ZINC000028961017 563089052 /nfs/dbraw/zinc/08/90/52/563089052.db2.gz PTPKJHXHLNLGJX-UHFFFAOYSA-N 0 0 468.557 4.650 1 0 JJAFRN CC(C)CN(C(=O)CC[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000029126477 563095186 /nfs/dbraw/zinc/09/51/86/563095186.db2.gz DGOUNVLJIMXXBH-ALYLKEMTSA-N 0 0 480.649 4.562 1 0 JJAFRN C[C@@H](NC(=O)N1C(=O)C[C@@H]1SCc1ccc(CC(=O)OC(C)(C)C)cc1)c1ccccc1 ZINC000029240158 563099307 /nfs/dbraw/zinc/09/93/07/563099307.db2.gz AOYCZXQJMYSZSX-VGSWGCGISA-N 0 0 454.592 4.833 1 0 JJAFRN COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1 ZINC000029399575 563102375 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QVRUIJIYOGIFFN-XMMPIXPASA-N 0 0 473.573 4.712 1 0 JJAFRN O=C([O-])c1cc(Oc2cccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)c2)ccc1N1CCCC1=O ZINC000040936884 563158148 /nfs/dbraw/zinc/15/81/48/563158148.db2.gz JQIVPXQYQMWJIR-VWLOTQADSA-N 0 0 494.975 4.823 1 0 JJAFRN CO[C@]1(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@]1(O)OC ZINC000040937350 563158194 /nfs/dbraw/zinc/15/81/94/563158194.db2.gz MGKMRLCEVNKWSE-CLJLJLNGSA-N 0 0 476.916 4.602 1 0 JJAFRN C[C@H](C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccc(C(F)(F)F)cc1 ZINC000040950587 563159420 /nfs/dbraw/zinc/15/94/20/563159420.db2.gz JVRUXONLQGYKBC-ZDUSSCGKSA-N 0 0 495.350 4.649 1 0 JJAFRN C[C@H](CN1C(=O)Cc2cc(F)ccc21)NC(=O)[C@@H](CC1CCCCC1)Nc1nc2ccccc2o1 ZINC000040951622 563159654 /nfs/dbraw/zinc/15/96/54/563159654.db2.gz IHYNIBCRGJMRPB-VGOFRKELSA-N 0 0 478.568 4.812 1 0 JJAFRN CC(=O)NCCn1c2cc(NCc3ccc(Cl)c(Cl)c3)ncc2nc(-c2ccc(C)cc2)c1=O ZINC000040957136 563160990 /nfs/dbraw/zinc/16/09/90/563160990.db2.gz DDSXQYZPRHWCRJ-UHFFFAOYSA-N 0 0 496.398 4.822 1 0 JJAFRN O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Cl)c(C(F)(F)F)c3)CC2)C(=O)N1 ZINC000040973230 563161506 /nfs/dbraw/zinc/16/15/06/563161506.db2.gz PKJUWTJQBGFMOT-HSZRJFAPSA-N 0 0 464.915 4.945 1 0 JJAFRN O=C([O-])COc1cccc(-c2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)c1 ZINC000040974598 563161727 /nfs/dbraw/zinc/16/17/27/563161727.db2.gz BAHMSWMBSNWHJY-ZCYQVOJMSA-N 0 0 451.950 4.651 1 0 JJAFRN O=C([O-])COc1ccc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)cc1 ZINC000040975729 563161931 /nfs/dbraw/zinc/16/19/31/563161931.db2.gz VYBUHQYVWDDFDD-OFVILXPXSA-N 0 0 467.949 4.776 1 0 JJAFRN CC(C)=CCC[C@](C)(O)[C@H]1C[C@H](O)[C@]2(C)[C@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000042875608 563163026 /nfs/dbraw/zinc/16/30/26/563163026.db2.gz XPKDWTIMEBKOMC-SXGOTDATSA-N 0 0 490.725 4.650 1 0 JJAFRN COc1ccc([C@H]2C=CC[C@H](NC(=O)C3CCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000042887788 563163299 /nfs/dbraw/zinc/16/32/99/563163299.db2.gz 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1 0 JJAFRN CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCC[NH2+][C@H]4CCC(=O)[O-])no2)cc1Cl ZINC000043206428 563168770 /nfs/dbraw/zinc/16/87/70/563168770.db2.gz ZOYLRTXMJQGKKF-SFHVURJKSA-N 0 0 457.914 4.732 1 0 JJAFRN O=C(Nc1cc(F)cc(-c2cccnc2)c1)c1ccc2c(c1)ncn(Cc1ccccc1)c2=O ZINC000045187930 563174519 /nfs/dbraw/zinc/17/45/19/563174519.db2.gz HIOJGLAHTOZJLZ-UHFFFAOYSA-N 0 0 450.473 4.898 1 0 JJAFRN CSc1nn(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2nc(C)c3c(=O)[nH]cnc3c12 ZINC000045253736 563182273 /nfs/dbraw/zinc/18/22/73/563182273.db2.gz GURZMYYRJVJVRP-UHFFFAOYSA-N 0 0 478.541 4.619 1 0 JJAFRN Cc1coc2c1[C@H](Nc1c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccccc4)cc31)CCC2 ZINC000045254185 563182310 /nfs/dbraw/zinc/18/23/10/563182310.db2.gz WAKRKTFHBVTZPF-OAQYLSRUSA-N 0 0 461.543 4.557 1 0 JJAFRN Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1 ZINC000045261211 563183263 /nfs/dbraw/zinc/18/32/63/563183263.db2.gz CERBCWPHTRCSMG-UHFFFAOYSA-N 0 0 490.391 4.749 1 0 JJAFRN O=C(NC(=O)c1c(F)cccc1Cl)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl ZINC000045287910 563184320 /nfs/dbraw/zinc/18/43/20/563184320.db2.gz SKCWEBYHDUBMLW-UHFFFAOYSA-N 0 0 494.281 4.977 1 0 JJAFRN CO[C@@H]1CCCN(Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)C1 ZINC000045288388 563184508 /nfs/dbraw/zinc/18/45/08/563184508.db2.gz IMGBGQXFXWBGTO-MRXNPFEDSA-N 0 0 498.430 4.667 1 0 JJAFRN COC(=O)c1sc2nc(CN(C)Cc3nccs3)ccc2c1NC(=O)c1ccc(C)s1 ZINC000045302672 563186531 /nfs/dbraw/zinc/18/65/31/563186531.db2.gz AHGLVNMUWUYWKI-UHFFFAOYSA-N 0 0 472.617 4.794 1 0 JJAFRN O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Br)cnc1NCCCn1ccnc1 ZINC000045302719 563186683 /nfs/dbraw/zinc/18/66/83/563186683.db2.gz VGPIHFKESCPUPH-UHFFFAOYSA-N 0 0 468.277 4.814 1 0 JJAFRN CCCCNC(=O)c1ccc2c(c1)N=C(c1cccc(OCC)c1)N(CCCN1CCCC1=O)C2 ZINC000045318381 563187736 /nfs/dbraw/zinc/18/77/36/563187736.db2.gz GUPPULUIOVHBTK-UHFFFAOYSA-N 0 0 476.621 4.522 1 0 JJAFRN CCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2 ZINC000045336321 563190223 /nfs/dbraw/zinc/19/02/23/563190223.db2.gz VLWZTOVYYVRDMN-BOSLPAGOSA-N 0 0 456.586 4.645 1 0 JJAFRN O=C(/C=C\C(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1 ZINC000045338429 563190818 /nfs/dbraw/zinc/19/08/18/563190818.db2.gz MWTCDIBEAOXSJD-KRQKXCKJSA-N 0 0 466.025 4.579 1 0 JJAFRN COc1cccc(-c2cc(C(=O)Nc3coc4c(C)c(OC(C)=O)ccc4c3=O)ccc2OC)c1 ZINC000045339427 563191060 /nfs/dbraw/zinc/19/10/60/563191060.db2.gz NJYNRLLIKSGHBL-UHFFFAOYSA-N 0 0 473.481 4.963 1 0 JJAFRN O=C(c1ccccc1)N(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2ccc3c(c2C1)C(=O)NCC3 ZINC000045394487 563195269 /nfs/dbraw/zinc/19/52/69/563195269.db2.gz ZLNFUFOORAFJJW-QHCPKHFHSA-N 0 0 497.570 4.672 1 0 JJAFRN O=C(CC[C@@]1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)N1CCOCC1 ZINC000049000036 563197019 /nfs/dbraw/zinc/19/70/19/563197019.db2.gz RPEDWPSRPWEPAU-VWLOTQADSA-N 0 0 455.986 4.545 1 0 JJAFRN O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(Oc2cnccn2)CC1 ZINC000049046693 563199457 /nfs/dbraw/zinc/19/94/57/563199457.db2.gz MPNWZPXDQGSZCC-UHFFFAOYSA-N 0 0 452.505 4.530 1 0 JJAFRN C/C=C(\C)C(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)[C@H](C)[C@H](C)OC(C)=O)[C@H]1C(C)C ZINC000049803507 563204153 /nfs/dbraw/zinc/20/41/53/563204153.db2.gz NAAYGGKVCGAQLJ-NOBNSKNTSA-N 0 0 478.626 4.924 1 0 JJAFRN COc1cc(C(=O)OCCCCCCCCCOC(=O)c2ccc(O)c(OC)c2)ccc1O ZINC000049808157 563204297 /nfs/dbraw/zinc/20/42/97/563204297.db2.gz XCZJDUGEINJHHJ-UHFFFAOYSA-N 0 0 460.523 4.860 1 0 JJAFRN Cc1ccc(OC[C@H](O)CN2CCN(c3ccccc3C)CC2)c(C(=O)CCc2ccccc2)c1 ZINC000053151254 563205080 /nfs/dbraw/zinc/20/50/80/563205080.db2.gz JEEAPPYCETWERX-AREMUKBSSA-N 0 0 472.629 4.681 1 0 JJAFRN Cc1ccc(S(=O)(=O)c2nnn3c4ccsc4c(NCc4cccc(Cl)c4)nc23)cc1 ZINC000053226393 563205199 /nfs/dbraw/zinc/20/51/99/563205199.db2.gz UESOROQEFCCDGD-UHFFFAOYSA-N 0 0 469.979 4.746 1 0 JJAFRN NC(=S)N1N=C(c2ccc(Br)c(Br)c2)C[C@@H]1c1ccc(F)cc1 ZINC000053298580 563205727 /nfs/dbraw/zinc/20/57/27/563205727.db2.gz HZBFCVQTWRSCGU-OAHLLOKOSA-N 0 0 457.166 4.745 1 0 JJAFRN C[C@@H]1CN([C@H](c2ccccc2)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000058539357 563207083 /nfs/dbraw/zinc/20/70/83/563207083.db2.gz LZCZUKPEJQUQJF-QFQXNSOFSA-N 0 0 463.647 4.864 1 0 JJAFRN COCCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn32)cc1 ZINC000058591396 563208109 /nfs/dbraw/zinc/20/81/09/563208109.db2.gz ACHGROLDLIHAFV-UHFFFAOYSA-N 0 0 470.360 4.691 1 0 JJAFRN CC(C)Oc1cc(F)ccc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O ZINC000059286407 563209027 /nfs/dbraw/zinc/20/90/27/563209027.db2.gz RXNKHFMVFKNIIL-UHFFFAOYSA-N 0 0 458.839 4.774 1 0 JJAFRN C[C@@H](C(=O)NCc1cnc(C(F)(F)F)cc1-c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000060328620 563209497 /nfs/dbraw/zinc/20/94/97/563209497.db2.gz RQXWKNGPUPIEJQ-CQSZACIVSA-N 0 0 495.498 4.698 1 0 JJAFRN C[C@@]1(C(=O)Nc2cccc(OC(F)(F)F)c2)Cc2c(nccc2-c2ccc3c(c2)OCO3)O1 ZINC000061905027 563210286 /nfs/dbraw/zinc/21/02/86/563210286.db2.gz FOXFOOXSCJZNMC-QFIPXVFZSA-N 0 0 458.392 4.708 3 0 JJAFRN COc1ccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)Cc3ccc(N(C)C)cc3)on2)c(C)c1 ZINC000061906237 563210449 /nfs/dbraw/zinc/21/04/49/563210449.db2.gz MIVLIFFJWHXITQ-XMMPIXPASA-N 0 0 476.577 4.606 3 0 JJAFRN Cn1nc(C(C)(C)C)cc1NC(=O)[C@]1(C)CCN1C(=O)c1ccccc1CCc1ccccc1 ZINC000061906748 563210502 /nfs/dbraw/zinc/21/05/02/563210502.db2.gz ODTKJSCMPSKOAQ-NDEPHWFRSA-N 0 0 458.606 4.746 3 0 JJAFRN C[C@@]1(C(=O)NCc2ccccc2Br)CCN1C(=O)CCc1ccc(Cl)cc1Cl ZINC000061907267 563210581 /nfs/dbraw/zinc/21/05/81/563210581.db2.gz KZYIRKOTQSFWCL-NRFANRHFSA-N 0 0 484.221 4.996 3 0 JJAFRN CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)Nc2cccc(OC(F)(F)F)c2)O3)cc1 ZINC000061907438 563210639 /nfs/dbraw/zinc/21/06/39/563210639.db2.gz IOLWQIBYSVTIAH-HSZRJFAPSA-N 0 0 471.435 4.938 3 0 JJAFRN CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@H](CC(=O)NCCCCc2ccccc2)C1 ZINC000061921532 563211058 /nfs/dbraw/zinc/21/10/58/563211058.db2.gz HAMINNVQVBABDC-SANMLTNESA-N 0 0 489.660 4.707 3 0 JJAFRN O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)[C@@H](CO)c1ccccc1 ZINC000101410017 581102105 /nfs/dbraw/zinc/10/21/05/581102105.db2.gz NSGWHFJPPBUEBV-VWLOTQADSA-N 0 0 463.537 4.946 1 0 JJAFRN CC(=O)O[C@@H]1C[C@]2(C)C=CC[C@@]3([C@H](O)CC[C@@](C)(C4CCCCC4)[C@H]13)[C@@]2(O)CCC1=CC(=O)OC1 ZINC000085542427 291536936 /nfs/dbraw/zinc/53/69/36/291536936.db2.gz CFVXFEGNHCDLIS-OQUGKOETSA-N 0 0 486.649 4.626 1 0 biogenic,in-vitro JJAFRN Cc1nc2ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N3CCC(Cc4ccccc4)CC3)cc2s1 ZINC000009610882 194815145 /nfs/dbraw/zinc/81/51/45/194815145.db2.gz LAZNSWMFHWHMGU-XMMPIXPASA-N 0 0 499.702 4.779 1 0 JJAFRN Cc1nc2ccn(Cc3cccnc3)c(=O)c2cc1C(=O)Nc1ccc(N2CCC(C)CC2)cc1 ZINC000021916935 195332421 /nfs/dbraw/zinc/33/24/21/195332421.db2.gz YOHKGIPDGDEBSW-UHFFFAOYSA-N 0 0 467.573 4.637 1 0 JJAFRN COc1cc2c(cc1OC)[C@@H](C(=O)N[C@@H]1CCCc3ccccc31)[C@H]1c3ccccc3CCN1C2=O ZINC000004127902 523034802 /nfs/dbraw/zinc/03/48/02/523034802.db2.gz KGCKSJQIWRHFOW-RYRVMRHHSA-N 0 0 482.580 4.734 1 0 JJAFRN C/C=C(\C)C(=O)O[C@@]1(C)CCC[C@@H](c2ccc(N)nc2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 ZINC000085594678 560064324 /nfs/dbraw/zinc/06/43/24/560064324.db2.gz NSLGRCVBXGEWIB-UKKKGYNPSA-N 0 0 460.530 4.680 1 0 biogenic,in-vitro JJAFRN Cc1cc(=O)c(Oc2ccc(Br)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1 ZINC000000592872 562918225 /nfs/dbraw/zinc/91/82/25/562918225.db2.gz SGZPDQDNNJQFNW-UHFFFAOYSA-N 0 0 453.285 4.713 1 0 JJAFRN CCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 ZINC000000593666 562918195 /nfs/dbraw/zinc/91/81/95/562918195.db2.gz PNEWMVVHZXAPHB-UHFFFAOYSA-N 0 0 499.428 4.754 1 0 JJAFRN CCN1c2ccccc2C(C2CC2)=N[C@@H](NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C1=O ZINC000001489888 562920363 /nfs/dbraw/zinc/92/03/63/562920363.db2.gz SZJIZSWWCNDPID-OAQYLSRUSA-N 0 0 497.439 4.975 1 0 JJAFRN CCCOc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001555096 562921423 /nfs/dbraw/zinc/92/14/23/562921423.db2.gz DRYZNZVQHCFGSD-UHFFFAOYSA-N 0 0 482.544 4.897 1 0 JJAFRN COc1cc(/C=C2\C(=O)N(c3ccccc3Cl)[C@@H](c3ccccc3)S2(=O)=O)cc(OC)c1OC ZINC000001861030 562923676 /nfs/dbraw/zinc/92/36/76/562923676.db2.gz DEOBMPMMJDKEFH-WNRWPCNTSA-N 0 0 499.972 4.867 1 0 JJAFRN COc1cccc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc3ccccc3c2=O)c1 ZINC000003263289 562926889 /nfs/dbraw/zinc/92/68/89/562926889.db2.gz GPAPKQXGZUFREB-UHFFFAOYSA-N 0 0 474.567 4.735 3 0 JJAFRN COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)CS3)cc1OC ZINC000003638631 562927472 /nfs/dbraw/zinc/92/74/72/562927472.db2.gz NDIGBDXYVAYKTP-UHFFFAOYSA-N 0 0 497.016 4.969 1 0 JJAFRN CCc1ccccc1N(C(=O)c1cccs1)C(=S)OCCN1C(=O)c2ccccc2C1=O ZINC000003648377 562927589 /nfs/dbraw/zinc/92/75/89/562927589.db2.gz ASCVMMBBYCKNNV-UHFFFAOYSA-N 0 0 464.568 4.555 1 0 JJAFRN COc1cc2c(cc1OCCCOc1cc(-c3ccc(F)cc3)nc(C)n1)N=C[C@@H]1CCCN1C2=O ZINC000003933607 562930159 /nfs/dbraw/zinc/93/01/59/562930159.db2.gz LFEWRLNEOAGMCF-FQEVSTJZSA-N 0 0 490.535 4.768 1 0 JJAFRN COC(=O)c1c(C)c2c(cc1OC)OC(=O)c1c(C)c(Cl)c(OC(C)=O)c(Cl)c1O2 ZINC000003978594 562931419 /nfs/dbraw/zinc/93/14/19/562931419.db2.gz RDBVNNMYIBVCEP-UHFFFAOYSA-N 0 0 455.246 4.656 1 0 in-vitro JJAFRN COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(F)(F)F)cc32)cc1Cl ZINC000004199951 562932651 /nfs/dbraw/zinc/93/26/51/562932651.db2.gz MCZVRQSCCOLYHT-UHFFFAOYSA-N 0 0 466.891 4.884 1 0 JJAFRN O=C1CC(C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)CC(=O)N1 ZINC000005539224 562934109 /nfs/dbraw/zinc/93/41/09/562934109.db2.gz WOSIQXBUXBWKIH-WUFINQPMSA-N 0 0 487.596 4.817 1 0 JJAFRN Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)cn2)c1F ZINC000006733344 562938339 /nfs/dbraw/zinc/93/83/39/562938339.db2.gz ICIDKLQTWCPYFC-UHFFFAOYSA-N 0 0 498.336 4.876 1 0 JJAFRN CCOc1ccc(NC(=O)[C@@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc43)C2)cc1 ZINC000008594694 562943602 /nfs/dbraw/zinc/94/36/02/562943602.db2.gz ZKEFKTVLHLONEN-HXUWFJFHSA-N 0 0 470.577 4.686 1 0 JJAFRN COc1ccc(NC(=O)[C@@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc43)C2)cc1Cl ZINC000008594764 562943677 /nfs/dbraw/zinc/94/36/77/562943677.db2.gz JDUDYHAXSWQFNP-GOSISDBHSA-N 0 0 490.995 4.949 1 0 JJAFRN COc1ccc(CNC(=O)c2ccc(NC(=O)N3C[C@H]4CCCN4c4ccccc43)cc2)cc1 ZINC000008610248 562947525 /nfs/dbraw/zinc/94/75/25/562947525.db2.gz MGPBLDXJXDQOHD-JOCHJYFZSA-N 0 0 456.546 4.646 1 0 aggregator JJAFRN Cc1ccc(C)n1-c1nnc(N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)s1 ZINC000008610520 562947580 /nfs/dbraw/zinc/94/75/80/562947580.db2.gz RRLOLVFWQFULBU-HNNXBMFYSA-N 0 0 460.401 4.563 1 0 JJAFRN COc1ccc(C(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1OC ZINC000008829375 562954999 /nfs/dbraw/zinc/95/49/99/562954999.db2.gz YNIKPDZSPJTLJV-BVAGGSTKSA-N 0 0 482.621 4.537 3 0 JJAFRN COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc21 ZINC000012479672 562960220 /nfs/dbraw/zinc/96/02/20/562960220.db2.gz IVVAFEBXRQLEKB-GBXCKJPGSA-N 0 0 486.568 4.930 3 0 JJAFRN C[C@@H]1C[C@@H](C)CN(C(=O)CSC2=Nc3ccccc3C3=N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N32)C1 ZINC000013139784 562961683 /nfs/dbraw/zinc/96/16/83/562961683.db2.gz KEJFEGKATNXCPA-GGUMNFRJSA-N 0 0 499.640 4.607 3 0 JJAFRN COc1ccc(-c2cc3c(c(=O)o2)C[C@H]2[C@@](C)(CC[C@@]4(O)C(C)(C)C(=O)CC[C@]24C)O3)cc1 ZINC000013372727 562962127 /nfs/dbraw/zinc/96/21/27/562962127.db2.gz XKDGQMPLQPRTCS-HHPVDLARSA-N 0 0 452.547 4.546 1 0 in-vitro JJAFRN COc1ccc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC ZINC000013441836 562963480 /nfs/dbraw/zinc/96/34/80/562963480.db2.gz GHSGLKFPNQOGGB-BSQOICDSSA-N 0 0 484.637 4.713 1 0 JJAFRN O=CN(O)[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccc1 ZINC000013471933 562965697 /nfs/dbraw/zinc/96/56/97/562965697.db2.gz GXQXFRYCUXQDFS-OAQYLSRUSA-N 0 0 481.448 4.740 1 0 JJAFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)C ZINC000013472277 562965862 /nfs/dbraw/zinc/96/58/62/562965862.db2.gz CRIWBXJFUHWAHL-ZEQRLZLVSA-N 0 0 484.662 4.766 1 0 JJAFRN COc1ccc(-c2cnc3nc(N)nc(N(Cc4ccccc4)Cc4ccccc4)c3n2)cc1OC ZINC000013474476 562966724 /nfs/dbraw/zinc/96/67/24/562966724.db2.gz CFIFWSGTEXYFLX-UHFFFAOYSA-N 0 0 478.556 4.893 1 0 JJAFRN COc1ccc(CCNC(=O)[C@H]2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1 ZINC000013478547 562967267 /nfs/dbraw/zinc/96/72/67/562967267.db2.gz ZDPPBXYTZTVHCG-GOSISDBHSA-N 0 0 460.374 4.585 3 0 JJAFRN COc1ccc(CCNC(=O)[C@@H]2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1 ZINC000013478545 562967275 /nfs/dbraw/zinc/96/72/75/562967275.db2.gz ZDPPBXYTZTVHCG-SFHVURJKSA-N 0 0 460.374 4.585 3 0 JJAFRN COc1ccc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3c3ccc4c(c3)OCO4)nc2)cc1 ZINC000013491038 562969398 /nfs/dbraw/zinc/96/93/98/562969398.db2.gz HRLBCKSHWMHNGK-MHZLTWQESA-N 0 0 490.519 4.832 1 0 JJAFRN Cc1[nH]c(=O)c2c3c(ccc2c1CC(=O)N1CCCC1)nc(Nc1c(Cl)cccc1Cl)n3C ZINC000013494045 562970378 /nfs/dbraw/zinc/97/03/78/562970378.db2.gz YKTFHMLABKEVIB-UHFFFAOYSA-N 0 0 484.387 4.939 1 0 JJAFRN C[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000013520445 562970721 /nfs/dbraw/zinc/97/07/21/562970721.db2.gz MDNYRQJCZQDXBV-ZYNUUPFYSA-N 0 0 496.394 4.619 1 0 JJAFRN C[C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000013520454 562970733 /nfs/dbraw/zinc/97/07/33/562970733.db2.gz MDNYRQJCZQDXBV-KVFOXVCZSA-N 0 0 496.394 4.619 1 0 JJAFRN CCCc1c(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c2n1CCN1CCOCC1 ZINC000013519827 562970745 /nfs/dbraw/zinc/97/07/45/562970745.db2.gz ZIXBLFOQRRBLNG-LEFTWQHSSA-N 0 0 481.681 4.879 1 0 JJAFRN CC(=O)Nc1ccc(CNC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1 ZINC000013523879 562971205 /nfs/dbraw/zinc/97/12/05/562971205.db2.gz XSCMWJRPAXZEEQ-QHCPKHFHSA-N 0 0 483.678 4.674 1 0 JJAFRN O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc4c(cc32)OCCO4)CC1 ZINC000013528781 562972022 /nfs/dbraw/zinc/97/20/22/562972022.db2.gz AAUDDAOSMFPXPC-UHFFFAOYSA-N 0 0 483.528 4.547 1 0 JJAFRN CC(C)[S@@](=O)Cc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3 ZINC000013530118 562972180 /nfs/dbraw/zinc/97/21/80/562972180.db2.gz QLWMWMWLNAJWQS-UUWRZZSWSA-N 0 0 472.610 4.649 1 0 JJAFRN CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(=O)CC(C)C)c1O ZINC000013582299 562975861 /nfs/dbraw/zinc/97/58/61/562975861.db2.gz RWJQFJBJUPTMBH-UHFFFAOYSA-N 0 0 452.555 4.992 1 0 JJAFRN CCOCCn1cc(C2CC[NH+](CCOc3ccc(C)cc3C(=O)[O-])CC2)c2ccccc21 ZINC000013586255 562976537 /nfs/dbraw/zinc/97/65/37/562976537.db2.gz XUYOZHRTHKAKTL-UHFFFAOYSA-N 0 0 450.579 4.943 1 0 JJAFRN CCOCCn1cc(C2CC[NH+](CCOc3cc(OC)ccc3C(=O)[O-])CC2)c2ccccc21 ZINC000013586257 562976547 /nfs/dbraw/zinc/97/65/47/562976547.db2.gz APMPCPAXNMGHPX-UHFFFAOYSA-N 0 0 466.578 4.643 1 0 JJAFRN CCOCCn1cc(C2CC[NH+](CCOc3ccc(C(C)=O)cc3C(=O)[O-])CC2)c2ccccc21 ZINC000013586256 562976553 /nfs/dbraw/zinc/97/65/53/562976553.db2.gz UXOIIHIYVLNWQF-UHFFFAOYSA-N 0 0 478.589 4.837 1 0 JJAFRN CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(OC)c([C@@H](O)c3ccc(F)cc3)c2)c(C)c1 ZINC000013602454 562978492 /nfs/dbraw/zinc/97/84/92/562978492.db2.gz XJRSOPNLGPSYCH-QHCPKHFHSA-N 0 0 467.493 4.827 1 0 JJAFRN Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3[C@@H]4O)CC1)C(=O)OC2 ZINC000013612821 562979680 /nfs/dbraw/zinc/97/96/80/562979680.db2.gz YWOVJKPYCWLZKZ-NDEPHWFRSA-N 0 0 483.568 4.617 1 0 JJAFRN O=C(Nc1ccccc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1 ZINC000013634962 562979937 /nfs/dbraw/zinc/97/99/37/562979937.db2.gz AIBWTHJKLMRGKI-KDYSTLNUSA-N 0 0 483.520 4.855 3 0 JJAFRN CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C\I)[C@@H]2CCc3c(F)c(O)ccc3[C@@H]12 ZINC000013651625 562981692 /nfs/dbraw/zinc/98/16/92/562981692.db2.gz HSQUNGACABVJBQ-XUZOGYIUSA-N 0 0 472.338 4.692 1 0 JJAFRN Cc1c(=O)[nH]c(=O)n(COCCN(c2ccccc2)c2ccccc2)c1Sc1ccccc1 ZINC000013652191 562981755 /nfs/dbraw/zinc/98/17/55/562981755.db2.gz VHBAMOUDDOSWMO-UHFFFAOYSA-N 0 0 459.571 4.809 1 0 JJAFRN O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@]21CC(c2ccccc2)=NO1 ZINC000013660494 562982073 /nfs/dbraw/zinc/98/20/73/562982073.db2.gz PSKFXLOBYRBVIG-AREMUKBSSA-N 0 0 476.916 4.747 3 0 JJAFRN CN1[C@H]2c3nc4cc(Cl)c(Cl)cc4n3C[C@H]2C[C@H]1C(=O)NCc1cccc(Br)c1 ZINC000013660728 562982180 /nfs/dbraw/zinc/98/21/80/562982180.db2.gz SNPPPCNPSLUIFW-ZUSMLRIVSA-N 0 0 494.220 4.797 3 0 JJAFRN COc1ccc([C@H](CC(=O)N2CCC[C@H](C)C2)c2c(OC)cc(OC)c3ccc(=O)oc32)cc1 ZINC000013661476 562982316 /nfs/dbraw/zinc/98/23/16/562982316.db2.gz VGRDVRJLUBZFNR-UWJYYQICSA-N 0 0 465.546 4.599 3 0 JJAFRN O=C1NC[C@@H](Cc2cccc3ccccc32)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O ZINC000013662277 562982486 /nfs/dbraw/zinc/98/24/86/562982486.db2.gz KXDZACLQJFGDJC-HXUWFJFHSA-N 0 0 494.435 4.990 3 0 JJAFRN CC(=O)OCCN(C)c1cc(C)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2n1 ZINC000013671994 562982720 /nfs/dbraw/zinc/98/27/20/562982720.db2.gz DTUSYZOXNYGOKX-UHFFFAOYSA-N 0 0 476.360 4.867 1 0 JJAFRN CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(CO)c2)[C@H]1O ZINC000013673030 562982838 /nfs/dbraw/zinc/98/28/38/562982838.db2.gz GCXLYJGFGZOHSZ-CLJLJLNGSA-N 0 0 473.679 4.892 1 0 JJAFRN CCCCC1=[NH+]C(Cl)=C(C(=O)[O-])[C@@H](C)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013731111 562985216 /nfs/dbraw/zinc/98/52/16/562985216.db2.gz FFGOUCLZEVSODP-OAHLLOKOSA-N 0 0 464.957 4.862 1 0 JJAFRN CCCCc1ccc(C(=O)N(CCN2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1 ZINC000013739998 562986674 /nfs/dbraw/zinc/98/66/74/562986674.db2.gz RCTPGWLTKOXHLZ-UHFFFAOYSA-N 0 0 472.633 4.902 1 0 JJAFRN CCCN(C)C(=O)C[N@@H+]1C[C@H](c2ccc3ccccc3c2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760905 562989634 /nfs/dbraw/zinc/98/96/34/562989634.db2.gz LSHRSTKKJPIBFR-IEUSDUHPSA-N 0 0 460.574 4.558 1 0 JJAFRN COc1ccc([C@H]2OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000013761560 562990112 /nfs/dbraw/zinc/99/01/12/562990112.db2.gz ZNRFEQPTBFAHSC-AREMUKBSSA-N 0 0 490.508 4.744 1 0 JJAFRN CCOCCn1cc(C(=O)CN2CCC(n3c(C)nc4cnccc43)CC2)c2c1cccc2Cl ZINC000013776705 562990993 /nfs/dbraw/zinc/99/09/93/562990993.db2.gz DMQDLJIUWGIRMN-UHFFFAOYSA-N 0 0 480.012 4.904 1 0 JJAFRN CCCCCC[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC ZINC000013779846 562991649 /nfs/dbraw/zinc/99/16/49/562991649.db2.gz FGGZMWKYWUHDBI-VUBDRERZSA-N 0 0 499.737 4.539 1 0 JJAFRN Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(C[NH+](C)C)c2C)c1Cl ZINC000013801619 562994081 /nfs/dbraw/zinc/99/40/81/562994081.db2.gz BGJGHZXKTIGRTO-UHFFFAOYSA-N 0 0 497.042 4.738 1 0 JJAFRN COc1cccc2c(C(=O)N[C@H]3CC(C)(C)CCC3(C)C)c(C)n(CCN3CCOCC3)c21 ZINC000013817323 562996768 /nfs/dbraw/zinc/99/67/68/562996768.db2.gz ZKORURXUCODWEM-QFIPXVFZSA-N 0 0 455.643 4.625 1 0 JJAFRN CCSc1ccnc(C[S@](=O)c2nc3ccccc3n2COC(=O)c2ccccc2)c1C ZINC000013820764 562997591 /nfs/dbraw/zinc/99/75/91/562997591.db2.gz VCOUAFGUCLGZAE-JGCGQSQUSA-N 0 0 465.600 4.974 1 0 JJAFRN Cc1nnc2n1-c1sc(I)cc1C(c1ccccc1Cl)=N[C@H]2C ZINC000013821118 562997613 /nfs/dbraw/zinc/99/76/13/562997613.db2.gz QTDCBFOPKBGSIW-QMMMGPOBSA-N 0 0 454.724 4.807 1 0 JJAFRN CC(C)n1cnc2c1nc(I)nc2Nc1cccc(Br)c1 ZINC000013834612 563001070 /nfs/dbraw/zinc/00/10/70/563001070.db2.gz HPPOCVXCOVVNJO-UHFFFAOYSA-N 0 0 458.101 4.518 1 0 JJAFRN CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cn(C(=O)NC)c(C)n1 ZINC000013979476 563005109 /nfs/dbraw/zinc/00/51/09/563005109.db2.gz QRQZGNPFYXQURD-UHFFFAOYSA-N 0 0 462.937 4.655 1 0 JJAFRN COc1ccc(N(C(=O)NCc2ccccc2Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1 ZINC000013985996 563005409 /nfs/dbraw/zinc/00/54/09/563005409.db2.gz ZHBOBAJCKHPQBT-INIZCTEOSA-N 0 0 469.973 4.758 1 0 in-vitro JJAFRN Nc1nc(Nc2ccccc2NS(=O)(=O)c2ccccc2)ccc1C(=O)c1c(F)cccc1F ZINC000014945641 563006650 /nfs/dbraw/zinc/00/66/50/563006650.db2.gz ZVPVPYCGZWPGFO-UHFFFAOYSA-N 0 0 480.496 4.717 1 0 JJAFRN C[C@H](/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2)[NH+]1CCCC1 ZINC000014964853 563008905 /nfs/dbraw/zinc/00/89/05/563008905.db2.gz YGCWKCNJSBGPQP-MENFKHAKSA-N 0 0 454.592 4.562 1 0 JJAFRN CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(CN5CCOCC5)c4)nc3c2)ccn1 ZINC000014965303 563009066 /nfs/dbraw/zinc/00/90/66/563009066.db2.gz IZZRHCWIFSXPGK-UHFFFAOYSA-N 0 0 493.951 4.604 1 0 JJAFRN COC(=O)C1(C[C@H]2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 ZINC000015934872 563011947 /nfs/dbraw/zinc/01/19/47/563011947.db2.gz TUPORYHUHGZTIH-QGZVFWFLSA-N 0 0 481.387 4.523 3 0 JJAFRN COC(=O)C1(Cc2cc(-c3cccc(Br)c3)no2)CCN(C(=O)OC(C)(C)C)CC1 ZINC000015936610 563012098 /nfs/dbraw/zinc/01/20/98/563012098.db2.gz JSRPHOAQGOMQQV-UHFFFAOYSA-N 0 0 479.371 4.837 3 0 JJAFRN Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 ZINC000019836425 563015296 /nfs/dbraw/zinc/01/52/96/563015296.db2.gz PKKSXBJQGKHNMO-AEFFLSMTSA-N 0 0 462.015 4.818 1 0 JJAFRN COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)C2=O ZINC000022927639 563017913 /nfs/dbraw/zinc/01/79/13/563017913.db2.gz SZHPVHIWUUOQFZ-MHZLTWQESA-N 0 0 484.640 4.864 1 0 JJAFRN O[C@@H](COc1cccc2ncccc21)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022934416 563018908 /nfs/dbraw/zinc/01/89/08/563018908.db2.gz NQSONKXPQBKAJV-RUZDIDTESA-N 0 0 489.566 4.660 1 0 JJAFRN O=C(CCCN1CCN(CC(=O)c2ccccc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 ZINC000022940098 563019569 /nfs/dbraw/zinc/01/95/69/563019569.db2.gz GHARLGUMQHLHLN-PMERELPUSA-N 0 0 499.680 4.779 1 0 JJAFRN O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@@](O)(c1ccccc1)C1CCC1 ZINC000022940441 563019639 /nfs/dbraw/zinc/01/96/39/563019639.db2.gz BRIURWBWLIXZDG-SSEXGKCCSA-N 0 0 454.614 4.651 1 0 JJAFRN COc1ccc2nc3c(c(C)nn3[C@H]3C=C[C@@H](O[C@H](O)CC(=O)c4ccccc4)O3)c(Cl)c2c1 ZINC000026167358 563023120 /nfs/dbraw/zinc/02/31/20/563023120.db2.gz UOPFTUSLGVMEDZ-BHIFYINESA-N 0 0 479.920 4.574 1 0 JJAFRN O=C1Nc2ccccc2C2=N[C@H](CN3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN21 ZINC000026291761 563025807 /nfs/dbraw/zinc/02/58/07/563025807.db2.gz SPAPWHPOWVWEMJ-ZEQKJWHPSA-N 0 0 486.019 4.724 1 0 JJAFRN O=C1Nc2ccccc2C2=N[C@@H](CN3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN21 ZINC000026291766 563025825 /nfs/dbraw/zinc/02/58/25/563025825.db2.gz SPAPWHPOWVWEMJ-OZXSUGGESA-N 0 0 486.019 4.724 1 0 JJAFRN CC(C)n1cnc2c1nc(N1CCCC[C@@H]1CCO)nc2NCc1ccccc1C(F)(F)F ZINC000026403794 563027751 /nfs/dbraw/zinc/02/77/51/563027751.db2.gz DLVFFPAMXHQHMG-QGZVFWFLSA-N 0 0 462.520 4.779 1 0 JJAFRN CC(C)n1cnc2c1nc(N1CCCC[C@H]1CCO)nc2NCc1ccccc1C(F)(F)F ZINC000026403798 563027756 /nfs/dbraw/zinc/02/77/56/563027756.db2.gz DLVFFPAMXHQHMG-KRWDZBQOSA-N 0 0 462.520 4.779 1 0 JJAFRN O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc(Br)cc1 ZINC000026646142 563031788 /nfs/dbraw/zinc/03/17/88/563031788.db2.gz IQYNOUCSSQAXHF-VHEBQXMUSA-N 0 0 492.211 4.955 1 0 JJAFRN COc1cc(O[C@@H](C)c2cccnc2)ccc1C(=O)N1CCC(N2c3ccccc3COC2=O)CC1 ZINC000026830358 563036198 /nfs/dbraw/zinc/03/61/98/563036198.db2.gz GYIPLZXDPSSLOV-IBGZPJMESA-N 0 0 487.556 4.992 1 0 JJAFRN COC(=O)CCC/C=C(\c1ccc(OC)c(OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 ZINC000026852046 563037333 /nfs/dbraw/zinc/03/73/33/563037333.db2.gz XCLXNLURQOHSHB-CAOOACKPSA-N 0 0 462.926 4.927 1 0 JJAFRN CCCCC[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12 ZINC000026951836 563037948 /nfs/dbraw/zinc/03/79/48/563037948.db2.gz ADEDQEZHVQJIPA-SDHSZQHLSA-N 0 0 454.574 4.765 1 0 JJAFRN Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N3CC2 ZINC000027214246 563042202 /nfs/dbraw/zinc/04/22/02/563042202.db2.gz CUTKMZSAEQAYIG-QHCPKHFHSA-N 0 0 464.352 4.798 1 0 JJAFRN C[C@@H]1CCC(=O)N1[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C ZINC000027320567 563042790 /nfs/dbraw/zinc/04/27/90/563042790.db2.gz FYOWCEWBSIGRDW-DQVHNXGWSA-N 0 0 484.706 4.502 1 0 JJAFRN COc1ccc(/C=C/C(=O)O[C@@H]2CCCC[C@@H]2OC(=O)/C=C\c2ccc(OC)c(OC)c2)cc1OC ZINC000027557872 563046541 /nfs/dbraw/zinc/04/65/41/563046541.db2.gz GZBHACGYBUCYHA-QPFMNTPLSA-N 0 0 496.556 4.845 1 0 JJAFRN CCCOc1oc(=O)c2cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc2c1Cl ZINC000027635453 563047782 /nfs/dbraw/zinc/04/77/82/563047782.db2.gz VXIFJHOPVJGUPF-KRWDZBQOSA-N 0 0 452.935 4.723 1 0 JJAFRN COC(=O)c1ccc(NC(=S)Nc2cccc(NC(=S)Nc3ccc(C(=O)OC)cc3)c2)cc1 ZINC000027724444 563050378 /nfs/dbraw/zinc/05/03/78/563050378.db2.gz RDUDRLYXFONACX-UHFFFAOYSA-N 0 0 494.598 4.878 1 0 JJAFRN Cc1ccc(OC[C@H]2O[C@@H](n3ncc(Cl)c(Cl)c3=O)C[C@@H]2Oc2ccc(C)cc2)cc1 ZINC000027892805 563052892 /nfs/dbraw/zinc/05/28/92/563052892.db2.gz KRTZGAYJXPDHMN-PWRODBHTSA-N 0 0 461.345 4.981 1 0 JJAFRN CCCN(CCC)c1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br ZINC000028107740 563056331 /nfs/dbraw/zinc/05/63/31/563056331.db2.gz WAPPLGTWGVAUPN-UHFFFAOYSA-N 0 0 460.420 4.940 1 0 JJAFRN COc1ccc([C@@H](O)CN[C@@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1 ZINC000028132000 563057306 /nfs/dbraw/zinc/05/73/06/563057306.db2.gz HKMINAQPDPJDOG-MFMCTBQISA-N 0 0 464.565 4.876 1 0 JJAFRN CS(=O)(=O)c1ccc(N(Cc2ccsc2)C(=O)Nc2ncc(Br)s2)cc1 ZINC000028135836 563057594 /nfs/dbraw/zinc/05/75/94/563057594.db2.gz JJVLRBPDXLJOPM-UHFFFAOYSA-N 0 0 472.411 4.609 1 0 JJAFRN CCCCc1nn(CC)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000028239416 563058655 /nfs/dbraw/zinc/05/86/55/563058655.db2.gz IMXULIOFDULGKJ-UHFFFAOYSA-N 0 0 458.566 4.860 1 0 JJAFRN O=C(/C=C/c1ccccc1Cl)N[C@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl ZINC000028343585 563060509 /nfs/dbraw/zinc/06/05/09/563060509.db2.gz LYGOXBPBPCBMJH-XVJNWHFHSA-N 0 0 464.205 4.547 1 0 JJAFRN CCCC[C@H](NC(=O)OCC(C)(C)Cc1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1 ZINC000028360658 563061735 /nfs/dbraw/zinc/06/17/35/563061735.db2.gz NMXQSPUYSZKXOQ-OFNKIYASSA-N 0 0 452.595 4.987 1 0 JJAFRN COc1ccc2c(c1)CC[C@H]([C@@H]1CC[C@H](OC(C)=O)[C@@]1(C)CC(=O)NCCc1ccccc1)C2 ZINC000028361277 563061738 /nfs/dbraw/zinc/06/17/38/563061738.db2.gz WTABJHLFLJYJGX-CXXWFMJBSA-N 0 0 463.618 4.897 1 0 JJAFRN CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1 ZINC000028364340 563061928 /nfs/dbraw/zinc/06/19/28/563061928.db2.gz KGBCTERAMKEVON-OFNKIYASSA-N 0 0 450.579 4.883 1 0 JJAFRN O=C(COc1ccc(C(=O)Nc2cccc(F)c2)c2ccccc12)NCCOCc1ccccc1 ZINC000028367415 563062137 /nfs/dbraw/zinc/06/21/37/563062137.db2.gz WWUPLKUEDAJJQE-UHFFFAOYSA-N 0 0 472.516 4.943 1 0 JJAFRN CONC(=O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1 ZINC000028521536 563066420 /nfs/dbraw/zinc/06/64/20/563066420.db2.gz XEDDBFHCVCMOMM-HKWRFOASSA-N 0 0 467.319 4.690 1 0 JJAFRN COC(=O)CCc1ccc(OCCCCOc2ccc(C(=O)CC(C)C)c(O)c2C)cc1O ZINC000028522824 563066623 /nfs/dbraw/zinc/06/66/23/563066623.db2.gz VCFQVOANQYYOJI-UHFFFAOYSA-N 0 0 458.551 4.979 1 0 JJAFRN COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O ZINC000028525086 563067442 /nfs/dbraw/zinc/06/74/42/563067442.db2.gz GGQRUDKBZGUEAN-MUUNZHRXSA-N 0 0 477.532 4.785 1 0 JJAFRN CC(C)(C)C1CCC2(CN(c3ccccc3)C(=O)N2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)CC1 ZINC000028525767 563067736 /nfs/dbraw/zinc/06/77/36/563067736.db2.gz QJKHFICOHPNIPY-UHFFFAOYSA-N 0 0 487.608 4.869 1 0 JJAFRN FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc21)c1ccccn1 ZINC000028527573 563068201 /nfs/dbraw/zinc/06/82/01/563068201.db2.gz VVIXJWUFBQIKGT-UHFFFAOYSA-N 0 0 467.867 4.647 1 0 JJAFRN CCC(CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 ZINC000028528431 563068264 /nfs/dbraw/zinc/06/82/64/563068264.db2.gz AIKLCYAFOOBGEV-ZEQKJWHPSA-N 0 0 458.639 4.927 1 0 in-vitro JJAFRN COc1ccc(C(=O)NC2CCOCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc21 ZINC000028565164 563069354 /nfs/dbraw/zinc/06/93/54/563069354.db2.gz XOUGBAULWLYXHA-UHFFFAOYSA-N 0 0 479.487 4.564 1 0 JJAFRN COc1ccc(Cc2cc(C3CCN(C(=O)Cc4ccc(Cl)c(Cl)c4)CC3)nc(N)n2)cc1 ZINC000028759845 563078036 /nfs/dbraw/zinc/07/80/36/563078036.db2.gz PPHOGMAQRGSATJ-UHFFFAOYSA-N 0 0 485.415 4.914 1 0 JJAFRN O=c1c(-c2ccccc2)c(O)c2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CCC2 ZINC000028760891 563078194 /nfs/dbraw/zinc/07/81/94/563078194.db2.gz KILYUKDOIKSNCY-UHFFFAOYSA-N 0 0 461.525 4.605 1 0 JJAFRN O=C(CCc1cccnc1)N1CCC(NC(=O)[C@@H](c2ccccc2)C2CCC(F)(F)CC2)CC1 ZINC000028818639 563080133 /nfs/dbraw/zinc/08/01/33/563080133.db2.gz ICHRXXYYJYXFNM-VWLOTQADSA-N 0 0 469.576 4.731 1 0 JJAFRN O=C(Cc1cccc(F)c1F)N1CCC(NC(=O)[C@H](c2ccccc2)C2CCCCC2)CC1 ZINC000028818817 563080330 /nfs/dbraw/zinc/08/03/30/563080330.db2.gz PKCLGMGHIFKRTM-RUZDIDTESA-N 0 0 454.561 4.979 1 0 JJAFRN Clc1ccc2c(c1)nccc2NCCNCc1nc(Cc2ccccc2)c(N2CCOCC2)o1 ZINC000028824116 563081838 /nfs/dbraw/zinc/08/18/38/563081838.db2.gz UORONXKRMTUJAG-UHFFFAOYSA-N 0 0 477.996 4.505 1 0 JJAFRN CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Nc3ccccc3N)cn2)C[C@@H]1Cc1ccccc1 ZINC000028824485 563081929 /nfs/dbraw/zinc/08/19/29/563081929.db2.gz SBYJHVGMTXPAPN-QFIPXVFZSA-N 0 0 487.604 4.585 1 0 JJAFRN CCC[C@]1(O)CCN(C(=O)OC2([C@H]3CCC[C@@H](CC)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)C1 ZINC000028827248 563082993 /nfs/dbraw/zinc/08/29/93/563082993.db2.gz FOLUGZSGXXYTEH-LSWJPFSZSA-N 0 0 499.073 4.568 1 0 JJAFRN Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1 ZINC000028951629 563087296 /nfs/dbraw/zinc/08/72/96/563087296.db2.gz PQBSIJBZIHNQIM-UHFFFAOYSA-N 0 0 464.525 4.882 1 0 JJAFRN NC(=O)c1ccc2[nH]c(-c3ccc(OCC[C@H]4CCCCN4C(=O)c4ccccc4)cc3)nc2c1 ZINC000028961012 563089064 /nfs/dbraw/zinc/08/90/64/563089064.db2.gz HSAMVNWYINTDFJ-JOCHJYFZSA-N 0 0 468.557 4.793 1 0 JJAFRN O=C1[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccncc2)cc1F ZINC000028979436 563090311 /nfs/dbraw/zinc/09/03/11/563090311.db2.gz JARTVXTXEHGVLK-HSZRJFAPSA-N 0 0 495.963 4.778 1 0 JJAFRN COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(-n3ccccc3=O)cc2F)cc1 ZINC000029037713 563090486 /nfs/dbraw/zinc/09/04/86/563090486.db2.gz KAXIWCWRYDCUJX-UHFFFAOYSA-N 0 0 471.410 4.615 1 0 JJAFRN CC(C)(C)NC(=O)NCCNc1nccc(-c2nc(C3CC3)[nH]c2-c2ccccc2Cl)n1 ZINC000029043390 563091984 /nfs/dbraw/zinc/09/19/84/563091984.db2.gz BIEYPBBBEFDOTF-UHFFFAOYSA-N 0 0 453.978 4.574 1 0 JJAFRN CCc1c(Cc2ccc(Br)cc2)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O ZINC000029058141 563093770 /nfs/dbraw/zinc/09/37/70/563093770.db2.gz LRUAXTQERCCPQP-UHFFFAOYSA-N 0 0 473.392 4.669 1 0 JJAFRN CC(C)c1cc(Oc2c(Br)cc(C[C@@H]3NC(=O)NC3=O)cc2Br)ccc1O ZINC000029123945 563094361 /nfs/dbraw/zinc/09/43/61/563094361.db2.gz GDJGCPWBLBITAY-HNNXBMFYSA-N 0 0 498.171 4.583 1 0 JJAFRN CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)c1ccccn1 ZINC000029126032 563094994 /nfs/dbraw/zinc/09/49/94/563094994.db2.gz XYQVLJGFPYRMDF-UHFFFAOYSA-N 0 0 496.398 4.669 1 0 JJAFRN Cc1cccc(-c2sc(NCc3ccc(C(N)=O)cc3)nc2-c2ccc3nccnc3c2)n1 ZINC000029127056 563095430 /nfs/dbraw/zinc/09/54/30/563095430.db2.gz GJUZQKZLTLBGPR-UHFFFAOYSA-N 0 0 452.543 4.835 1 0 JJAFRN C[C@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21)C(=O)N(C)C ZINC000029129868 563096759 /nfs/dbraw/zinc/09/67/59/563096759.db2.gz QPPYSOHWFOUKPX-INIZCTEOSA-N 0 0 477.952 4.856 1 0 JJAFRN O=C([O-])COc1ccc(Sc2ccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2)cc1 ZINC000029131647 563097211 /nfs/dbraw/zinc/09/72/11/563097211.db2.gz FVKWZPMZEPDGKS-QHCPKHFHSA-N 0 0 457.979 4.820 1 0 JJAFRN CC(=O)N1CCC[C@@H]1c1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1 ZINC000029207795 563098460 /nfs/dbraw/zinc/09/84/60/563098460.db2.gz LCBARKRWIBDRGF-XMMPIXPASA-N 0 0 487.556 4.878 1 0 JJAFRN CCC(=O)O[C@H](c1nc2c(cccc2C(F)(F)F)c(O)c1C(=O)Nc1ccccn1)C(C)C ZINC000029241720 563099358 /nfs/dbraw/zinc/09/93/58/563099358.db2.gz XFXRECYNQQWGHJ-NRFANRHFSA-N 0 0 461.440 4.845 1 0 JJAFRN COc1ccc(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1 ZINC000029398813 563102417 /nfs/dbraw/zinc/10/24/17/563102417.db2.gz GKZHSLWHRYPKDP-RUZDIDTESA-N 0 0 499.611 4.504 1 0 JJAFRN CCC(=O)N(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)cc1)S(C)(=O)=O ZINC000029408215 563102996 /nfs/dbraw/zinc/10/29/96/563102996.db2.gz PCNMCYJCDFAVOG-UHFFFAOYSA-N 0 0 471.888 4.914 1 0 JJAFRN CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1 ZINC000029559034 563106950 /nfs/dbraw/zinc/10/69/50/563106950.db2.gz YQOZVTTXHRJKIJ-ZEQRLZLVSA-N 0 0 457.659 4.545 1 0 JJAFRN CC(C)COc1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000029564975 563107285 /nfs/dbraw/zinc/10/72/85/563107285.db2.gz VQILKAMUCUQKMU-RCOPJXKKSA-N 0 0 487.640 4.648 1 0 JJAFRN Cc1c(C)c([S@@](=O)C(F)(F)C(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F ZINC000031500323 563108315 /nfs/dbraw/zinc/10/83/15/563108315.db2.gz PTNRRWYNWQHREP-PMERELPUSA-N 0 0 452.376 4.509 1 0 JJAFRN Cc1c(C)c([S@](=O)C(F)(F)C(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F ZINC000031500327 563108333 /nfs/dbraw/zinc/10/83/33/563108333.db2.gz PTNRRWYNWQHREP-SSEXGKCCSA-N 0 0 452.376 4.509 1 0 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ZINC000034632111 563114136 /nfs/dbraw/zinc/11/41/36/563114136.db2.gz FQYCQBMKUMFSBZ-ISXPZDICSA-N 0 0 494.643 4.708 3 0 JJAFRN CCOc1ccccc1N1CCN(CCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1 ZINC000034801014 563115487 /nfs/dbraw/zinc/11/54/87/563115487.db2.gz IPAWHZUWZPRRKX-UHFFFAOYSA-N 0 0 468.601 4.593 1 0 JJAFRN CC(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1 ZINC000034875663 563117322 /nfs/dbraw/zinc/11/73/22/563117322.db2.gz VOGZWCLTPYTORQ-UHFFFAOYSA-N 0 0 472.973 4.608 1 0 JJAFRN c1ccc2c(c1)nc1n(/c2=N/CCCCCCC/N=c2\c3ccccc3nc3n2CCC3)CCC1 ZINC000035033568 563118323 /nfs/dbraw/zinc/11/83/23/563118323.db2.gz PGTWZAKNFNDYAO-FUEWEDNTSA-N 0 0 466.633 4.731 1 0 JJAFRN COc1cc([C@H]2c3cc(OC)c(OC)cc3C[C@H]3COC(=O)[C@@H]32)ccc1OCc1ccccc1 ZINC000035034250 563118432 /nfs/dbraw/zinc/11/84/32/563118432.db2.gz XWGOOBQALNQICZ-RZDWPUGNSA-N 0 0 460.526 4.769 1 0 JJAFRN COc1ccc([C@@H](O)CO[C@@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccco2)cc1 ZINC000035064241 563118578 /nfs/dbraw/zinc/11/85/78/563118578.db2.gz PJTZJMPUXKOJIO-XCZPVHLTSA-N 0 0 455.510 4.896 1 0 JJAFRN CC(=O)Nc1ccc(CN2CCO[C@@]3(C2)CC(C)(C)Oc2ccc(Br)cc23)cc1 ZINC000035079545 563118882 /nfs/dbraw/zinc/11/88/82/563118882.db2.gz VBSOAHFDXHYGPY-HSZRJFAPSA-N 0 0 459.384 4.696 1 0 JJAFRN CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(F)c3)c3ccccc32)CC1 ZINC000036089353 563122022 /nfs/dbraw/zinc/12/20/22/563122022.db2.gz VKFAOBDNOUTZCC-UHFFFAOYSA-N 0 0 463.944 4.601 1 0 JJAFRN Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4=O)c4[nH]nc(N)c43)cc2)c1 ZINC000036176937 563123306 /nfs/dbraw/zinc/12/33/06/563123306.db2.gz LXNNTWRSZCNLBX-UHFFFAOYSA-N 0 0 484.560 4.766 1 0 JJAFRN COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CCCC5)c4)c3n2)cc(OC)c1OC ZINC000036348786 563126518 /nfs/dbraw/zinc/12/65/18/563126518.db2.gz UBCISQZHXMDWEY-UHFFFAOYSA-N 0 0 487.560 4.862 1 0 JJAFRN CCCC(=O)O[C@]1(C(=O)CCl)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C ZINC000036371007 563127307 /nfs/dbraw/zinc/12/73/07/563127307.db2.gz 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ZINC000040379484 563137200 /nfs/dbraw/zinc/13/72/00/563137200.db2.gz KFYVILMYZIEDRB-UHFFFAOYSA-N 0 0 451.958 4.687 1 0 JJAFRN COC(=O)C(/C(=C\c1ccccc1)C(=O)Nc1cccnc1)=C(/C)c1cc(OC)cc(OC)c1 ZINC000040391964 563137931 /nfs/dbraw/zinc/13/79/31/563137931.db2.gz FCXHFKUCXOBUJQ-QTCHDTBASA-N 0 0 458.514 4.768 1 0 JJAFRN S=C1N=NC(CO[C@H](Cn2nnc(-c3ccccc3)n2)c2ccc(Cl)cc2)N1c1ccccc1 ZINC000040402275 563139622 /nfs/dbraw/zinc/13/96/22/563139622.db2.gz GWHFAIPDWDTWLB-OAQYLSRUSA-N 0 0 489.992 4.821 1 0 JJAFRN CCOC(=O)CCc1c(/C=C/c2ccc(O)c(OC)c2)n[nH]c1/C=C/c1ccc(O)c(OC)c1 ZINC000040413437 563141039 /nfs/dbraw/zinc/14/10/39/563141039.db2.gz NCTUBGQLOUKYIP-YOYBCKCWSA-N 0 0 464.518 4.675 1 0 JJAFRN COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c32)cc1 ZINC000040423009 563142170 /nfs/dbraw/zinc/14/21/70/563142170.db2.gz LAWNZGSYHJNMKJ-UHFFFAOYSA-N 0 0 459.384 4.715 1 0 JJAFRN COc1cc(Nc2ncc3c(C)nc(-c4ccccc4Br)n3n2)cc(OC)c1OC ZINC000040423068 563142178 /nfs/dbraw/zinc/14/21/78/563142178.db2.gz UNCFEUIRUGJPNL-UHFFFAOYSA-N 0 0 470.327 4.632 1 0 JJAFRN Cc1ccc(N(C(=O)c2cc(F)cc(F)c2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000040423617 563142484 /nfs/dbraw/zinc/14/24/84/563142484.db2.gz GPFQCWGFXUUZAK-UHFFFAOYSA-N 0 0 480.492 4.518 1 0 JJAFRN O=C([O-])COc1ccc(-c2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)cc1 ZINC000040428933 563143238 /nfs/dbraw/zinc/14/32/38/563143238.db2.gz BQHRITAIBBBODG-ZCYQVOJMSA-N 0 0 451.950 4.651 1 0 JJAFRN CC1(C)Cc2nc(N3CCOc4ccc(Nc5ccc(-c6ccccc6)nn5)cc43)sc2C(=O)N1 ZINC000040428978 563143242 /nfs/dbraw/zinc/14/32/42/563143242.db2.gz XGTSXSXOYSMLKN-UHFFFAOYSA-N 0 0 484.585 4.939 1 0 JJAFRN O=C(CCc1ccccc1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1 ZINC000040527639 563145118 /nfs/dbraw/zinc/14/51/18/563145118.db2.gz OXYNBUUUJHYSBF-JWZKTCGFSA-N 0 0 474.626 4.730 1 0 JJAFRN C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](/C=C/C3=C/C(=C/C=C/c4ccccc4)OC3=O)[C@]3(CO3)CC[C@H]12 ZINC000040563812 563145280 /nfs/dbraw/zinc/14/52/80/563145280.db2.gz HHKMCAJXRQBLRD-YLNSPZMLSA-N 0 0 462.586 4.578 1 0 JJAFRN C[C@H](N[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)[C@@H](O)c1ccc(O)cc1 ZINC000040575815 563146396 /nfs/dbraw/zinc/14/63/96/563146396.db2.gz PKWZGDXLAFMGMS-WPEDWUATSA-N 0 0 464.565 4.961 1 0 JJAFRN COC(=O)c1c(-c2ccc(O)cc2O)c(-c2cccc(O)c2)c2n1CCc1cc(O)c(OC)cc1-2 ZINC000040764487 563148371 /nfs/dbraw/zinc/14/83/71/563148371.db2.gz ZOKBDVDRICVYJK-UHFFFAOYSA-N 0 0 473.481 4.663 1 0 JJAFRN COc1ccc([C@H]2[C@H](C)C(=O)C[C@@H](c3ccc(OC)cc3)N2C(=O)Cn2cnc3ccccc32)cc1 ZINC000040873258 563151626 /nfs/dbraw/zinc/15/16/26/563151626.db2.gz UPVMFQMNOHCVCH-WBZRNCBQSA-N 0 0 483.568 4.974 1 0 JJAFRN Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C ZINC000040873721 563151805 /nfs/dbraw/zinc/15/18/05/563151805.db2.gz HCTXLNBEEGORFZ-VWLOTQADSA-N 0 0 491.632 4.994 1 0 JJAFRN COC(=O)[C@@H](C(=O)N1CCCC1)[C@H](c1ccccc1)c1cc2cc(Br)ccc2nc1OC ZINC000040891649 563153093 /nfs/dbraw/zinc/15/30/93/563153093.db2.gz PWHCIMQLARPRNH-FGZHOGPDSA-N 0 0 497.389 4.549 1 0 JJAFRN Nc1ccncc1[C@@H](O)C[NH2+]CCc1ccc(-c2ccc(C(=O)[O-])c(OC3CCCCC3)c2)cc1 ZINC000040894122 563153622 /nfs/dbraw/zinc/15/36/22/563153622.db2.gz BNYJUFJWBMUKOE-SANMLTNESA-N 0 0 475.589 4.606 1 0 JJAFRN CC(=O)N1CCCC12CCN(c1ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn1)CC2 ZINC000040895051 563153789 /nfs/dbraw/zinc/15/37/89/563153789.db2.gz SYXDLYZTGGHKHH-UHFFFAOYSA-N 0 0 475.618 4.626 1 0 JJAFRN CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccccc2Br)n3C)ccn1 ZINC000040897280 563154107 /nfs/dbraw/zinc/15/41/07/563154107.db2.gz CZIWFHCZBYABCG-UHFFFAOYSA-N 0 0 452.312 4.626 1 0 JJAFRN Cc1cc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C)cc1Cl ZINC000040897191 563154162 /nfs/dbraw/zinc/15/41/62/563154162.db2.gz OOCYKKXXRADBNW-UHFFFAOYSA-N 0 0 489.852 4.981 1 0 JJAFRN COc1cc(NC(=O)/C=C/CN2CCOCC2)cc2c(Nc3cccc(Br)c3)ccnc12 ZINC000040915005 563155379 /nfs/dbraw/zinc/15/53/79/563155379.db2.gz IGFGOGKMSDOPMO-ZZXKWVIFSA-N 0 0 497.393 4.576 1 0 JJAFRN COc1ccc(CN2CC=C(c3ccc(O)cc3)c3c4cc(OC)c(OC)cc4n(C)c3C2=O)cc1 ZINC000040915231 563155483 /nfs/dbraw/zinc/15/54/83/563155483.db2.gz AZCZKWZGSMXEOX-UHFFFAOYSA-N 0 0 484.552 4.997 1 0 JJAFRN CCO[C@@H](Cc1ccc(OCC[N@H+]2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1)C(=O)[O-] ZINC000040918202 563156100 /nfs/dbraw/zinc/15/61/00/563156100.db2.gz OKFKMKHSDAABJS-QHCPKHFHSA-N 0 0 463.496 4.906 1 0 JJAFRN O=C([O-])C[NH2+]Cc1ccc(-c2cc3c(cn2)ncnc3Nc2ccc(OCc3ccccc3)cc2)o1 ZINC000040918166 563156150 /nfs/dbraw/zinc/15/61/50/563156150.db2.gz RWQQYKXBUWKJFM-UHFFFAOYSA-N 0 0 481.512 4.782 1 0 JJAFRN COC(=O)[C@@H]1Cc2ccc(OCCc3nc(-c4cccc(C(F)(F)F)c4)oc3C)cc2OC1=O ZINC000040918276 563156203 /nfs/dbraw/zinc/15/62/03/563156203.db2.gz KEJLYINOCVZDJL-SFHVURJKSA-N 0 0 475.419 4.541 1 0 JJAFRN COc1cccc(-n2nc(-c3cc(OC)c(OC)c(OC)c3)c3nc(-c4ccccc4)nnc32)c1 ZINC000040918729 563156406 /nfs/dbraw/zinc/15/64/06/563156406.db2.gz VHSJDJZKJVZNEK-UHFFFAOYSA-N 0 0 469.501 4.579 1 0 JJAFRN COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)Nc2ccccc2)cc1OC ZINC000040950098 563159289 /nfs/dbraw/zinc/15/92/89/563159289.db2.gz RLFWDBHTXGQMCU-QHCPKHFHSA-N 0 0 476.573 4.502 1 0 JJAFRN CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccccc3-c3ccccc3)CC2)c2ccccc21 ZINC000040953012 563160196 /nfs/dbraw/zinc/16/01/96/563160196.db2.gz VZSBKOYYIOBSBY-UHFFFAOYSA-N 0 0 461.587 4.699 1 0 JJAFRN CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@@H]3C(=CC[C@@H]12)[C@H](C)O[C@H]3O ZINC000040973135 563161488 /nfs/dbraw/zinc/16/14/88/563161488.db2.gz FENUJOYRHRQVCD-SRXADPPGSA-N 0 0 460.655 4.849 1 0 JJAFRN CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O)c(O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]4O)c(C)c1c32 ZINC000042888842 563163394 /nfs/dbraw/zinc/16/33/94/563163394.db2.gz ATSLYOOWNWXAIQ-LMOSSBFFSA-N 0 0 488.621 4.548 1 0 JJAFRN O=C(OC[C@@]1(CO)C/C(=C/c2ccc(Cl)cc2)C(=O)O1)C(c1ccccc1)c1ccccc1 ZINC000042920107 563163626 /nfs/dbraw/zinc/16/36/26/563163626.db2.gz BKVDILYPCYCTER-PJCRJCBDSA-N 0 0 462.929 4.777 1 0 JJAFRN Nc1ccc([C@@H](O)C[NH2+]CCc2ccc(-c3ccc(C(=O)[O-])c(OC4CCCCC4)c3)cc2)cn1 ZINC000042923141 563163719 /nfs/dbraw/zinc/16/37/19/563163719.db2.gz DJTFHPYTDCJUNI-VWLOTQADSA-N 0 0 475.589 4.606 1 0 JJAFRN CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2[C@H]2CCCN2C(C)=O)cc1 ZINC000043018628 563164842 /nfs/dbraw/zinc/16/48/42/563164842.db2.gz YKLHMCDLIZAOMC-XMMPIXPASA-N 0 0 490.585 4.894 1 0 JJAFRN COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC4CCCC4)c2)CS3)c1 ZINC000043023054 563165231 /nfs/dbraw/zinc/16/52/31/563165231.db2.gz HHVDAPYADHRFBI-UHFFFAOYSA-N 0 0 466.563 4.650 3 0 JJAFRN COC(=O)[C@H](CCSC)NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1 ZINC000043064188 563165980 /nfs/dbraw/zinc/16/59/80/563165980.db2.gz YIRPICXYGGVRNO-ZYTNRUGMSA-N 0 0 452.620 4.727 1 0 JJAFRN Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3SCC(=O)N(C)C)c2n1 ZINC000043076744 563166684 /nfs/dbraw/zinc/16/66/84/563166684.db2.gz BKFZIYZKRHILKM-UHFFFAOYSA-N 0 0 482.009 4.751 1 0 JJAFRN COc1ccc(-n2ncc(C(=O)N3CC[C@]4(C3)c3ccccc3N(c3ccccc3)C4=O)c2C)cc1 ZINC000045168156 563173519 /nfs/dbraw/zinc/17/35/19/563173519.db2.gz BDCQPBUEUINRJD-LJAQVGFWSA-N 0 0 478.552 4.652 1 0 JJAFRN COc1ccc(CNc2nc3cc(OC)c(OC)cc3c(NCCc3ccccc3)n2)cc1OC ZINC000045187759 563174555 /nfs/dbraw/zinc/17/45/55/563174555.db2.gz JVKBGQVTTMNULL-UHFFFAOYSA-N 0 0 474.561 4.931 1 0 JJAFRN O=C(NCc1cccs1)[C@H](Cc1ccccc1)Nc1ccnc(NCCc2ccccc2)n1 ZINC000045201738 563178302 /nfs/dbraw/zinc/17/83/02/563178302.db2.gz YMCNDMGXNRTWMD-QHCPKHFHSA-N 0 0 457.603 4.532 1 0 JJAFRN COc1ccc(Nc2nccc(N3CCC(NC(=O)[C@H](C)c4ccc(Cl)cc4)CC3)n2)cc1 ZINC000045230589 563181195 /nfs/dbraw/zinc/18/11/95/563181195.db2.gz ZBNISJPVPRXCKJ-QGZVFWFLSA-N 0 0 465.985 4.771 1 0 JJAFRN O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn21 ZINC000045285458 563183796 /nfs/dbraw/zinc/18/37/96/563183796.db2.gz NTKJQGBWJRLWPG-UHFFFAOYSA-N 0 0 497.946 4.811 1 0 JJAFRN O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-n3ccnc3)ccc2-c2n[nH]cc2[C@@H]1C1CC1 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O=C(Nc1cccc(CN2c3ccccc3CC[C@H](NC(=O)Nc3ccccc3)C2=O)c1)NC1CC1 ZINC000013798702 562993570 /nfs/dbraw/zinc/99/35/70/562993570.db2.gz IQFODEQLCDJNPB-DEOSSOPVSA-N 0 0 483.572 4.640 1 0 JJAFRN CSCC[C@H](NC(=O)c1ccc(C[NH2+][C@H](CO)C2CCCCC2)cc1-c1ccccc1C)C(=O)[O-] ZINC000013802296 562994321 /nfs/dbraw/zinc/99/43/21/562994321.db2.gz ZPNGKLKMBATBLI-IZZNHLLZSA-N 0 0 498.689 4.629 1 0 JJAFRN O=C(c1ccccc1SCCO)N1CCN(Cc2c[nH]cn2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803085 562994650 /nfs/dbraw/zinc/99/46/50/562994650.db2.gz SGSOBAJLELZXJT-UHFFFAOYSA-N 0 0 484.625 4.824 1 0 JJAFRN O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2OCCCF)CC1)c1ccccn1 ZINC000013804937 562995060 /nfs/dbraw/zinc/99/50/60/562995060.db2.gz YLLPFNFBGCFMEN-UHFFFAOYSA-N 0 0 468.617 4.556 1 0 JJAFRN CC[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O ZINC000013813784 562996059 /nfs/dbraw/zinc/99/60/59/562996059.db2.gz VVGMCCKVARLSLJ-IEBWSBKVSA-N 0 0 476.758 4.700 3 0 aggregator JJAFRN O=C([O-])C[C@H](NC(=O)CCCCCCc1ccc2c([nH+]1)NCCC2)c1cnc2ccccc2c1 ZINC000013817641 562996850 /nfs/dbraw/zinc/99/68/50/562996850.db2.gz UBCYLCJDLQOXGZ-DEOSSOPVSA-N 0 0 460.578 4.813 1 0 JJAFRN C[C@@H]1CCC[C@H](N2Cc3c(n(CC(=O)c4ccccc4)c4cc(-c5ccccc5)nn4c3=O)C2=O)[C@@H]1C ZINC000013821999 562997832 /nfs/dbraw/zinc/99/78/32/562997832.db2.gz QBVMXZNEVHDIEZ-FHAGJXEFSA-N 0 0 494.595 4.826 1 0 JJAFRN O=C(CNC(=O)C1CCCC1)O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 ZINC000013831739 562999425 /nfs/dbraw/zinc/99/94/25/562999425.db2.gz OWYCWXMVTQTHFJ-HXUWFJFHSA-N 0 0 482.886 4.888 1 0 JJAFRN CCCCc1nn(-c2ccc(C)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832639 562999825 /nfs/dbraw/zinc/99/98/25/562999825.db2.gz CNWVGLWMJZIYMP-UHFFFAOYSA-N 0 0 465.561 4.580 1 0 JJAFRN CCCCc1nn(Cc2cccc(C)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832697 563000066 /nfs/dbraw/zinc/00/00/66/563000066.db2.gz AJQSTGRQYVWHEA-UHFFFAOYSA-N 0 0 479.588 4.640 1 0 JJAFRN CCN(CC)c1ccc(NC(=O)[C@@]2(NC(=O)OCC(C)C)CCc3cccc(OC)c3C2)cc1 ZINC000013979172 563005156 /nfs/dbraw/zinc/00/51/56/563005156.db2.gz ASVVYRSSYJMTRE-HHHXNRCGSA-N 0 0 467.610 4.790 1 0 JJAFRN CC[C@@H](Nc1ncnc2nc[nH]c21)c1nc2cccc(Cl)c2c(=O)n1-c1c(F)cccc1F ZINC000013986660 563005354 /nfs/dbraw/zinc/00/53/54/563005354.db2.gz XSSYYHQNXNHAIK-CQSZACIVSA-N 0 0 467.867 4.547 1 0 JJAFRN Cn1cncc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(C)c(=O)n2-c1cccc(Cl)c1 ZINC000014955737 563007524 /nfs/dbraw/zinc/00/75/24/563007524.db2.gz VIPSZHALINMHRX-VWLOTQADSA-N 0 0 479.367 4.654 1 0 JJAFRN CC(=O)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 ZINC000014959663 563008245 /nfs/dbraw/zinc/00/82/45/563008245.db2.gz GLLJZAWLZCAMDT-UHFFFAOYSA-N 0 0 482.993 4.800 1 0 JJAFRN CC(C)[NH+](CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2)C(C)C ZINC000014964427 563008616 /nfs/dbraw/zinc/00/86/16/563008616.db2.gz YKWWSOSEACKOKF-UHFFFAOYSA-N 0 0 473.639 4.595 1 0 JJAFRN CC[NH+](CC)CCCNc1cc(Cl)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964591 563008820 /nfs/dbraw/zinc/00/88/20/563008820.db2.gz SIUVUWJGPMLSNL-UHFFFAOYSA-N 0 0 494.057 4.862 1 0 JJAFRN CC[NH+](CC)CC/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964842 563008969 /nfs/dbraw/zinc/00/89/69/563008969.db2.gz DLHNFFSTMNJAOX-LCYFTJDESA-N 0 0 456.608 4.810 1 0 JJAFRN CC[NH+](CC)C[C@H]1C[C@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964960 563009114 /nfs/dbraw/zinc/00/91/14/563009114.db2.gz TUAIGDMLWFUGBM-YLJYHZDGSA-N 0 0 474.598 4.649 1 0 JJAFRN C[C@H](NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1)c1ccccc1 ZINC000014970758 563009663 /nfs/dbraw/zinc/00/96/63/563009663.db2.gz VZPNUPDYOSDSLB-SFHVURJKSA-N 0 0 468.561 4.908 1 0 JJAFRN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000019781965 563015314 /nfs/dbraw/zinc/01/53/14/563015314.db2.gz BZBBBWGJKUVFCB-IVZQSRNASA-N 0 0 469.921 4.977 1 0 JJAFRN COc1cccc(NC(=O)N(CCCN2CCOCC2)[C@H](C)c2cc3cccc(OC)c3o2)c1 ZINC000020730231 563016425 /nfs/dbraw/zinc/01/64/25/563016425.db2.gz SZCXPQJXNMCARW-LJQANCHMSA-N 0 0 467.566 4.767 3 0 JJAFRN OCCN1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000022926972 563017752 /nfs/dbraw/zinc/01/77/52/563017752.db2.gz MIEXKAHSIFKIOA-OAQYLSRUSA-N 0 0 476.461 4.592 1 0 JJAFRN Fc1ccc([C@H]2C[C@@H](N3CCN(CCN4CCCNC4=S)CC3)c3ccc(Cl)cc32)cc1 ZINC000022940827 563019746 /nfs/dbraw/zinc/01/97/46/563019746.db2.gz ADJUKJVEVGOWPC-ISKFKSNPSA-N 0 0 473.061 4.665 1 0 JJAFRN COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1Cl ZINC000026151850 563022416 /nfs/dbraw/zinc/02/24/16/563022416.db2.gz IHTDRAFPVZMGCQ-RYGJVYDSSA-N 0 0 476.964 4.542 1 0 JJAFRN COc1cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c(OC)c1OCCC(C)C ZINC000026377220 563026347 /nfs/dbraw/zinc/02/63/47/563026347.db2.gz CZMSAVHNKZMJOL-UHFFFAOYSA-N 0 0 484.501 4.753 1 0 JJAFRN Cn1c(Cc2nn(C)c(=O)c3ccccc23)ccc1SCC(=O)Nc1ccc(Cl)cc1Cl ZINC000026567007 563029651 /nfs/dbraw/zinc/02/96/51/563029651.db2.gz YNCWENZCPKMGGL-UHFFFAOYSA-N 0 0 487.412 4.900 1 0 JJAFRN CN1Cc2ccccc2[C@H](c2ccc(Cl)cc2)N=C1OCc1ccc(NS(C)(=O)=O)cc1 ZINC000026575651 563030406 /nfs/dbraw/zinc/03/04/06/563030406.db2.gz ZMGSRXYSIYUGTG-QHCPKHFHSA-N 0 0 469.994 4.819 1 0 JJAFRN CCOC(=O)CNC1=Nc2ccccc2C(c2ccccc2F)=N[C@@H]1Cc1c[nH]c2ccccc12 ZINC000026638687 563031491 /nfs/dbraw/zinc/03/14/91/563031491.db2.gz JQGWCDWGKAHXKJ-RUZDIDTESA-N 0 0 468.532 4.952 1 0 JJAFRN CN(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1 ZINC000026641039 563031605 /nfs/dbraw/zinc/03/16/05/563031605.db2.gz JTZAQLRMOKJWRW-LJQANCHMSA-N 0 0 452.382 4.853 1 0 JJAFRN CC(=O)Nc1cccc(-c2ccc(S(=O)(=O)N(Cc3c[nH]cn3)CC3CCCCC3)cc2)c1 ZINC000026652952 563032286 /nfs/dbraw/zinc/03/22/86/563032286.db2.gz DWHDXQKWOUZBBQ-UHFFFAOYSA-N 0 0 466.607 4.806 1 0 JJAFRN CC(C)N1CCN(CCN2CCN([C@H]3C[C@H](c4cccc(F)c4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026661163 563032720 /nfs/dbraw/zinc/03/27/20/563032720.db2.gz ZCEXQVGRWXYTLW-RSXGOPAZSA-N 0 0 485.047 4.819 1 0 JJAFRN CCCCC[C@@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NC(=O)NC)CC1 ZINC000026674975 563033566 /nfs/dbraw/zinc/03/35/66/563033566.db2.gz QJNIPJCUBGLBFL-MSOLQXFVSA-N 0 0 471.642 4.798 1 0 JJAFRN CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN([C@@H](C)C(=O)NC(N)=O)CC1 ZINC000026674967 563033577 /nfs/dbraw/zinc/03/35/77/563033577.db2.gz QJPUVHWJHIBPQG-BZSNNMDCSA-N 0 0 471.642 4.926 1 0 JJAFRN C/C(=C\c1csc(C)n1)[C@H]1C[C@H]2OCC[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]2O1 ZINC000026824116 563035826 /nfs/dbraw/zinc/03/58/26/563035826.db2.gz AXTKOQUMMGAEDS-ZOEOKELISA-N 0 0 479.683 4.561 1 0 JJAFRN CCCCC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N12 ZINC000026950934 563037930 /nfs/dbraw/zinc/03/79/30/563037930.db2.gz NIEKLTBCTFTKSQ-VJBWXMMDSA-N 0 0 496.652 4.736 1 0 JJAFRN CCCCC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12 ZINC000026951814 563037945 /nfs/dbraw/zinc/03/79/45/563037945.db2.gz ADEDQEZHVQJIPA-SDHOMARFSA-N 0 0 454.574 4.765 1 0 JJAFRN COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)OC ZINC000027108730 563040552 /nfs/dbraw/zinc/04/05/52/563040552.db2.gz VVIOFNLYMYRTDZ-UHFFFAOYSA-N 0 0 468.590 4.998 1 0 JJAFRN CCC(=O)O[C@]1(C(=O)SCCl)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000027195029 563041146 /nfs/dbraw/zinc/04/11/46/563041146.db2.gz FFVBORODRIRJKD-YZQDCZRGSA-N 0 0 481.054 4.659 1 0 JJAFRN COc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(NS(C)(=O)=O)cc2)cc1 ZINC000027201388 563041481 /nfs/dbraw/zinc/04/14/81/563041481.db2.gz RRFPFITUMHFNOO-JWQCQUIFSA-N 0 0 464.587 4.794 1 0 JJAFRN CCC(=O)O[C@]1(C(=O)SCCl)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000027206712 563041696 /nfs/dbraw/zinc/04/16/96/563041696.db2.gz KEBRAKZUHCBZJX-WKXSYDTISA-N 0 0 485.017 4.505 1 0 JJAFRN COc1ccc([C@]2(Cc3ccncc3)CCN(Cc3ccncc3)C2=O)cc1OC1CCCC1 ZINC000027326553 563042951 /nfs/dbraw/zinc/04/29/51/563042951.db2.gz DPTGTKZUQSNHBQ-MUUNZHRXSA-N 0 0 457.574 4.720 1 0 JJAFRN COc1ccc(/C=C/C(=O)O[C@@H]2CCCC[C@@H]2OC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC ZINC000027557143 563046517 /nfs/dbraw/zinc/04/65/17/563046517.db2.gz GZBHACGYBUCYHA-AMLCABMQSA-N 0 0 496.556 4.845 1 0 JJAFRN CCOC(=O)c1c(Cn2ccnc2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1 ZINC000027559717 563046683 /nfs/dbraw/zinc/04/66/83/563046683.db2.gz BXMOQEMCPHSVIB-UHFFFAOYSA-N 0 0 491.544 4.666 1 0 JJAFRN COc1ccc(/C=C/C(=O)O[C@H]2CCC[C@H](OC(=O)/C=C\c3ccc(OC)c(OC)c3)C2)cc1OC ZINC000027559972 563046745 /nfs/dbraw/zinc/04/67/45/563046745.db2.gz LWJOJAILSAAULD-OPCVXLJHSA-N 0 0 496.556 4.845 1 0 JJAFRN CCCOc1c(NC(=O)NO)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC ZINC000027720084 563050271 /nfs/dbraw/zinc/05/02/71/563050271.db2.gz MWHGHQWTNUKKLX-ROUUACIJSA-N 0 0 476.526 4.613 1 0 JJAFRN 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ZINC000028346192 563060799 /nfs/dbraw/zinc/06/07/99/563060799.db2.gz LVAMLEHMQGEROF-UHFFFAOYSA-N 0 0 467.616 4.684 1 0 JJAFRN CCN1C2=N[C@H](Cc3ccccc3)CN2c2nc(Cc3ccccc3)n(Cc3ccccc3)c2C1=O ZINC000028523753 563066957 /nfs/dbraw/zinc/06/69/57/563066957.db2.gz GORWYOOESLNXNN-RUZDIDTESA-N 0 0 475.596 4.785 1 0 JJAFRN CC(=O)N1CC[C@H](C)c2cc(F)cc(CCN3CCN(c4nsc5ccccc54)CC3)c21 ZINC000028528905 563068342 /nfs/dbraw/zinc/06/83/42/563068342.db2.gz BETWUWMSXSUSED-KRWDZBQOSA-N 0 0 452.599 4.660 1 0 JJAFRN COc1ccc([C@@H](CC(=O)[O-])Cc2csc(CCCCNc3cc(N4CCCC4)cc[nH+]3)n2)cn1 ZINC000028568706 563070103 /nfs/dbraw/zinc/07/01/03/563070103.db2.gz WNVOEBNTIMVWEQ-HXUWFJFHSA-N 0 0 495.649 4.778 1 0 JJAFRN CC[C@@H](CO)Nc1nc(SCc2cccc(Oc3ccccc3)c2)nc2nc(N)sc21 ZINC000028569085 563070314 /nfs/dbraw/zinc/07/03/14/563070314.db2.gz ZWIOHZARRGGENW-HNNXBMFYSA-N 0 0 453.593 4.936 1 0 JJAFRN COc1ccc(-c2cc3nc(-c4c(N[C@H](CO)Cc5ccccc5)cc[nH]c4=O)[nH]c3c(C)c2)cc1 ZINC000028703664 563075078 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CCCCCCn1c(Br)c2c3c1cccc3N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)CC2 ZINC000028966272 563089399 /nfs/dbraw/zinc/08/93/99/563089399.db2.gz VWIUYGBEDVPHRK-JTSKRJEESA-N 0 0 478.475 4.868 1 0 JJAFRN Cn1c2ccccc2c2c(c1=O)[C@@H]1C[C@@](C)(C[C@@H]3c4c(=O)[nH]c5ccccc5c4OC(C)(C)[C@@H]13)O2 ZINC000028974917 563090040 /nfs/dbraw/zinc/09/00/40/563090040.db2.gz TWTOZAQFMDPSKK-LCAWQGBYSA-N 0 0 468.553 4.980 1 0 JJAFRN C/C(=C(\CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1ccc(C)nc1N ZINC000028976193 563090220 /nfs/dbraw/zinc/09/02/20/563090220.db2.gz XGIWXNSNFQGLHK-GFMRDNFCSA-N 0 0 489.597 4.983 1 0 JJAFRN CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2(C)C)cc1 ZINC000029045632 563092332 /nfs/dbraw/zinc/09/23/32/563092332.db2.gz SGFIKAGTGLWQMY-UHFFFAOYSA-N 0 0 455.546 4.687 1 0 JJAFRN CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 ZINC000029045813 563092431 /nfs/dbraw/zinc/09/24/31/563092431.db2.gz RCWPZOXXFWBBOR-SAWYMBPVSA-N 0 0 483.472 4.568 1 0 JJAFRN CC(=O)N(C)Cc1ccc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)cc1 ZINC000029048153 563092592 /nfs/dbraw/zinc/09/25/92/563092592.db2.gz HEVNIWPXISHSFH-UHFFFAOYSA-N 0 0 497.661 4.572 1 0 JJAFRN Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3F)cc1)CCN2 ZINC000029049263 563092809 /nfs/dbraw/zinc/09/28/09/563092809.db2.gz HMRCNHLZGISKIM-UHFFFAOYSA-N 0 0 459.407 4.797 1 0 JJAFRN CCc1cccc(-c2sc(NCc3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1 ZINC000029127099 563095416 /nfs/dbraw/zinc/09/54/16/563095416.db2.gz DCDPOEOBPOCPBX-UHFFFAOYSA-N 0 0 458.543 4.874 1 0 JJAFRN COc1ccccc1-c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1 ZINC000029127601 563095739 /nfs/dbraw/zinc/09/57/39/563095739.db2.gz SNDVIPNTBBQYTB-DEOSSOPVSA-N 0 0 468.557 4.801 1 0 JJAFRN COP(=O)(OC)C(O)(c1ccc(C(=O)c2ccc(Cl)cc2)cc1)P(=O)(OC)OC ZINC000029220141 563098798 /nfs/dbraw/zinc/09/87/98/563098798.db2.gz BITXQHNUWDPWNU-UHFFFAOYSA-N 0 0 462.759 4.645 1 0 JJAFRN CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCOCCOCCOCCO)c1ccc(O)cc1 ZINC000029320206 563100164 /nfs/dbraw/zinc/10/01/64/563100164.db2.gz CCHZRVCHYJUXAZ-SXOMAYOGSA-N 0 0 460.611 4.762 1 0 JJAFRN CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Br)cc2)cc1 ZINC000029401099 563102488 /nfs/dbraw/zinc/10/24/88/563102488.db2.gz OQCGGTCJXFHCKQ-UHFFFAOYSA-N 0 0 460.275 4.692 1 0 JJAFRN Cc1ccc(S(=O)(=O)n2cc([C@@H](O)c3ccc(Cl)cc3Cl)cc2C(=O)OC(C)C)cc1 ZINC000029562150 563107109 /nfs/dbraw/zinc/10/71/09/563107109.db2.gz JZRZJYHUGZTRFM-OAQYLSRUSA-N 0 0 482.385 4.987 1 0 JJAFRN COC(=O)c1ccc2c(c1)C[C@H]1[C@]3(C)C[C@@H](O)[C@H]4C(C)(C)CC[C@@H](O)[C@]4(C)[C@H]3CC[C@]1(C)O2 ZINC000031494938 563108148 /nfs/dbraw/zinc/10/81/48/563108148.db2.gz NQNQLGPYASRQND-KNFPFGBTSA-N 0 0 456.623 4.767 1 0 in-vitro JJAFRN Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2F)c(=O)nc1N ZINC000031997717 563109237 /nfs/dbraw/zinc/10/92/37/563109237.db2.gz HOYMCLBCVGEXOY-ZWEKWIFMSA-N 0 0 485.559 4.768 1 0 JJAFRN Cc1ccc2c(ccc3c2O[C@@H](CN2CCN(c4ccc5cc(Cl)ccc5n4)CC2)CO3)n1 ZINC000034013836 563111699 /nfs/dbraw/zinc/11/16/99/563111699.db2.gz OEVHERIIGGKABX-FQEVSTJZSA-N 0 0 460.965 4.707 1 0 JJAFRN CCc1ccc(S(=O)(=O)N[C@H]2CCCc3ccc(NC(=O)c4cccc(OC)c4)cc32)cc1 ZINC000034037062 563111861 /nfs/dbraw/zinc/11/18/61/563111861.db2.gz PDUOREOUAWVKEQ-VWLOTQADSA-N 0 0 464.587 4.866 1 0 JJAFRN COc1cc(-c2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)[O-] ZINC000034073171 563111961 /nfs/dbraw/zinc/11/19/61/563111961.db2.gz KGGCGHBFJHUWOQ-UPVQGACJSA-N 0 0 451.950 4.894 1 0 JJAFRN Cc1cccc2c1CCC[C@H]2C[C@](O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F ZINC000034074062 563112008 /nfs/dbraw/zinc/11/20/08/563112008.db2.gz NGYTUHRRJCITEK-WNSKOXEYSA-N 0 0 460.452 4.547 1 0 JJAFRN CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 ZINC000034357357 563113283 /nfs/dbraw/zinc/11/32/83/563113283.db2.gz JXQOLCSTOQEKTB-QHCPKHFHSA-N 0 0 468.388 4.828 1 0 JJAFRN COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(CN)o2)c2ccc(C(F)(F)F)nc12 ZINC000034663134 563114621 /nfs/dbraw/zinc/11/46/21/563114621.db2.gz ZRNIZULKPGNHJB-UHFFFAOYSA-N 0 0 492.404 4.584 1 0 JJAFRN CCC(CC)(c1ccc(NC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1 ZINC000034886776 563117356 /nfs/dbraw/zinc/11/73/56/563117356.db2.gz UPYCIZFGNHQSSV-OZXSUGGESA-N 0 0 457.655 4.960 1 0 JJAFRN CC[C@](O)(c1cn(Cc2ccc3c(c2)sc(C(N)=O)c3-c2cccc(F)c2)nn1)C(F)(F)F ZINC000034986631 563117853 /nfs/dbraw/zinc/11/78/53/563117853.db2.gz VEIAWXRJJAKBPK-NRFANRHFSA-N 0 0 478.471 4.606 1 0 JJAFRN CC[C@@H](c1nc2ccccc2c(=O)n1CC)N1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000035034488 563118402 /nfs/dbraw/zinc/11/84/02/563118402.db2.gz OIVXZGDRJWYUKY-NRFANRHFSA-N 0 0 487.526 4.736 1 0 JJAFRN Cc1cn(CCOCCOC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000035080004 563118956 /nfs/dbraw/zinc/11/89/56/563118956.db2.gz YEMQPAHBMSLZJE-UHFFFAOYSA-N 0 0 490.987 4.524 1 0 JJAFRN Cc1nc2sccc2c(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)n1 ZINC000035850182 563120785 /nfs/dbraw/zinc/12/07/85/563120785.db2.gz CAQYOJZRKHKRAM-AEFFLSMTSA-N 0 0 459.579 4.783 1 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ZINC000036338933 563126418 /nfs/dbraw/zinc/12/64/18/563126418.db2.gz XZTHAYPHBFXDAT-UHFFFAOYSA-N 0 0 451.914 4.658 1 0 JJAFRN CN1[C@H]2c3nc4cc(Cl)c(Cl)cc4n3C[C@@H]2C[C@H]1C(=O)NCc1cccc(Br)c1 ZINC000036378266 563127315 /nfs/dbraw/zinc/12/73/15/563127315.db2.gz SNPPPCNPSLUIFW-YXKWSERDSA-N 0 0 494.220 4.797 3 0 JJAFRN Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccc(F)cc4)nc4cc(Cl)ccc43)CC2)cc1 ZINC000036380164 563127536 /nfs/dbraw/zinc/12/75/36/563127536.db2.gz XONRVXOEJMEUIV-UHFFFAOYSA-N 0 0 496.995 4.909 1 0 JJAFRN CC(=O)N1CCN(c2ccc(NCc3ccc(-c4ccc(Br)cc4)o3)cc2)CC1 ZINC000036380260 563127618 /nfs/dbraw/zinc/12/76/18/563127618.db2.gz BYLAALITEUNUQC-UHFFFAOYSA-N 0 0 454.368 4.990 3 0 JJAFRN COc1ccc(CN2C(=O)[C@H](Cc3ccccc3)Nc3ncnc(N4CCc5ccccc5C4)c32)cc1 ZINC000036382407 563128062 /nfs/dbraw/zinc/12/80/62/563128062.db2.gz DOUAPOMHINZVRW-SANMLTNESA-N 0 0 491.595 4.618 3 0 JJAFRN COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc21 ZINC000036388530 563129509 /nfs/dbraw/zinc/12/95/09/563129509.db2.gz XZLRAWQXQJATNS-XUZZJYLKSA-N 0 0 486.568 4.930 3 0 JJAFRN COc1ccc([C@@H]2C=CCN(C(=O)C3CCCC3)[C@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000036388582 563129545 /nfs/dbraw/zinc/12/95/45/563129545.db2.gz VBNRORNFCCVSQY-CLOONOSVSA-N 0 0 450.554 4.881 1 0 JJAFRN Cc1ccc(S(=O)(=O)n2c3cc(Cl)c(Cl)cc3nc2N2C(=O)c3ccccc3C2=O)cc1 ZINC000036474327 563130347 /nfs/dbraw/zinc/13/03/47/563130347.db2.gz WESOHIKBJSKYBU-UHFFFAOYSA-N 0 0 486.336 4.689 1 0 JJAFRN CC1(CCn2c3ccccc3nc2Cn2c3ccccc3n(Cc3ccc(O)cc3)c2=O)N=N1 ZINC000038142818 563131421 /nfs/dbraw/zinc/13/14/21/563131421.db2.gz RZSJWHPMSSHBNJ-UHFFFAOYSA-N 0 0 452.518 4.527 1 0 JJAFRN CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](COCC(=O)OC)c1ccccc1 ZINC000038149603 563131948 /nfs/dbraw/zinc/13/19/48/563131948.db2.gz KPCMZDDOZHFXBR-SFHVURJKSA-N 0 0 479.417 4.756 1 0 JJAFRN CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](COCC(=O)N(C)C)c1ccccc1 ZINC000038149602 563131983 /nfs/dbraw/zinc/13/19/83/563131983.db2.gz HSXPHPZTVBAFKE-LJQANCHMSA-N 0 0 492.460 4.671 1 0 JJAFRN Nc1nc(NC[C@@H]2CCC[C@H](CNS(=O)(=O)c3cccc4ccccc43)C2)nc2ccccc12 ZINC000038155737 563132706 /nfs/dbraw/zinc/13/27/06/563132706.db2.gz QJUVXCBSHSNNFD-MOPGFXCFSA-N 0 0 475.618 4.562 1 0 JJAFRN Nc1nnc(-c2cc(Cl)c(F)c(F)c2Nc2ccc(I)cc2F)o1 ZINC000038564225 563135032 /nfs/dbraw/zinc/13/50/32/563135032.db2.gz BYZFYAAMTYMWIZ-UHFFFAOYSA-N 0 0 466.588 4.738 1 0 JJAFRN COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C5=NCCO5)CC4)cc2)CC3)cc1 ZINC000038661962 563135321 /nfs/dbraw/zinc/13/53/21/563135321.db2.gz RMRLMDYMSAVBDS-UHFFFAOYSA-N 0 0 496.489 4.563 1 0 JJAFRN Cc1csc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(F)cc2)n1 ZINC000038801660 563135446 /nfs/dbraw/zinc/13/54/46/563135446.db2.gz SJTQKYKXCYVFHX-UHFFFAOYSA-N 0 0 458.569 4.669 1 0 in-vivo JJAFRN CC(C)(C)CC(=O)OC[C@]1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1 ZINC000040380661 563137671 /nfs/dbraw/zinc/13/76/71/563137671.db2.gz OYXATRIGFQXFSX-PJRFCNAJSA-N 0 0 468.390 4.765 1 0 JJAFRN C[C@@H](CC(=O)OC[C@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1)CC(C)(C)C ZINC000040393204 563138291 /nfs/dbraw/zinc/13/82/91/563138291.db2.gz RBKPYLRWQWNYOE-XHDPTINRSA-N 0 0 453.373 4.516 1 0 JJAFRN CCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)NC3=O)c2c1 ZINC000040403179 563139696 /nfs/dbraw/zinc/13/96/96/563139696.db2.gz KGKXTJAJXZZCFU-UHFFFAOYSA-N 0 0 453.336 4.949 1 0 JJAFRN CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@@H](Nc2noc3ccc(Cl)cc32)[C@@H]1O ZINC000040404375 563139909 /nfs/dbraw/zinc/13/99/09/563139909.db2.gz SVLCHCRRCKEHBS-YADHBBJMSA-N 0 0 484.961 4.999 1 0 JJAFRN COc1ccc(-c2nnc3c(n2)c(-c2cc(OC)c(OC)c(OC)c2)nn3-c2ccccc2)cc1 ZINC000040408822 563140462 /nfs/dbraw/zinc/14/04/62/563140462.db2.gz SAUHNPFUADYFNG-UHFFFAOYSA-N 0 0 469.501 4.579 1 0 JJAFRN CC(C)Oc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CCN(C)CC1 ZINC000040413829 563141148 /nfs/dbraw/zinc/14/11/48/563141148.db2.gz OTXUBSZPNKGDKE-UHFFFAOYSA-N 0 0 488.419 4.923 1 0 JJAFRN Cc1cccc(C(=O)N(C(=S)OCCN2C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)c1 ZINC000040422025 563141766 /nfs/dbraw/zinc/14/17/66/563141766.db2.gz QYBUKLUXEXAKNL-UHFFFAOYSA-N 0 0 478.957 4.893 1 0 JJAFRN O=C(c1ccco1)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1cccc(Cl)c1Cl ZINC000040423332 563142342 /nfs/dbraw/zinc/14/23/42/563142342.db2.gz RSAVDODIRUFOEE-UHFFFAOYSA-N 0 0 489.336 4.831 1 0 JJAFRN Cc1nn(-c2cc(Cl)cc(CCC(=O)NCCO)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12 ZINC000040430048 563143548 /nfs/dbraw/zinc/14/35/48/563143548.db2.gz VDGVHPMRIRMMNM-KRWDZBQOSA-N 0 0 477.996 4.597 1 0 JJAFRN CC(C)Nc1nccc(N(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(F)cc2)n1 ZINC000040566152 563145766 /nfs/dbraw/zinc/14/57/66/563145766.db2.gz PBLCEGMDXLTZBD-UHFFFAOYSA-N 0 0 486.592 4.931 1 0 JJAFRN COC(=O)C(/C(=C\c1ccccc1)C(=O)Nc1ccncc1)=C(/C)c1cc(OC)cc(OC)c1 ZINC000040865047 563150846 /nfs/dbraw/zinc/15/08/46/563150846.db2.gz RZYTYQLZNOQROR-RDOXKSFNSA-N 0 0 458.514 4.768 1 0 JJAFRN Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)C(C)C)CC4)cc3)sc2c1 ZINC000040877674 563152582 /nfs/dbraw/zinc/15/25/82/563152582.db2.gz SUGNYAQDANGGEZ-UHFFFAOYSA-N 0 0 457.621 4.660 1 0 JJAFRN CCCn1c2cc(-c3ccc(COC(=O)Nc4ccccc4)cc3)[nH]c2c(=O)n(CCC)c1=O ZINC000040880201 563152857 /nfs/dbraw/zinc/15/28/57/563152857.db2.gz DUUGGDGHFBNLHS-UHFFFAOYSA-N 0 0 460.534 4.727 1 0 JJAFRN CS(=O)(=O)c1ccccc1Nc1nc2c(ncnc2Nc2ccc(C(F)(F)F)cc2)s1 ZINC000040891605 563153084 /nfs/dbraw/zinc/15/30/84/563153084.db2.gz JPOSVOIPHYRXKN-UHFFFAOYSA-N 0 0 465.482 4.996 1 0 JJAFRN CC(C)NC(=O)N1CCN([C@H](c2ccc(Br)cc2)c2ccccc2Cl)CC1 ZINC000040892197 563153254 /nfs/dbraw/zinc/15/32/54/563153254.db2.gz JPCKKOFQIAJKMZ-HXUWFJFHSA-N 0 0 450.808 4.928 1 0 JJAFRN CC(C)NC(=O)N1CCN([C@@H](c2ccc(Br)cc2)c2ccccc2Cl)CC1 ZINC000040892195 563153285 /nfs/dbraw/zinc/15/32/85/563153285.db2.gz JPCKKOFQIAJKMZ-FQEVSTJZSA-N 0 0 450.808 4.928 1 0 JJAFRN CCO[C@@H](Cc1ccc(OCC[N@H+]2CC=C(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)[O-] ZINC000040918939 563156440 /nfs/dbraw/zinc/15/64/40/563156440.db2.gz DORWILXWIYVQKT-QHCPKHFHSA-N 0 0 463.496 4.906 1 0 JJAFRN CN(CCC[N@H+](C)CC1CCC(C(=O)[O-])CC1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040934683 563157549 /nfs/dbraw/zinc/15/75/49/563157549.db2.gz LJDVNJXFHPZSQC-UHFFFAOYSA-N 0 0 467.610 4.562 1 0 JJAFRN CN(CCC[N@H+](C)Cc1ccc(C(=O)[O-])cc1)CC(=O)Nc1ccc(Oc2ccccc2F)cc1 ZINC000040936114 563157921 /nfs/dbraw/zinc/15/79/21/563157921.db2.gz BEGLRRWWMXMJFJ-UHFFFAOYSA-N 0 0 479.552 4.709 1 0 JJAFRN CN(CCC[N@H+](C)Cc1ccc(C(=O)[O-])cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040936113 563157930 /nfs/dbraw/zinc/15/79/30/563157930.db2.gz GBAHLBKZCVVWKG-UHFFFAOYSA-N 0 0 461.562 4.570 1 0 JJAFRN C[N@@H+](Cc1ccc(C(=O)[O-])cc1)C[C@@H]1CCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040936706 563158109 /nfs/dbraw/zinc/15/81/09/563158109.db2.gz FUUFTTHBAIVYFY-DEOSSOPVSA-N 0 0 473.573 4.712 1 0 JJAFRN COc1ccc(Cc2ncc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)n2)cc1O ZINC000043020962 563164939 /nfs/dbraw/zinc/16/49/39/563164939.db2.gz MGCVFWMWEDVCBC-UHFFFAOYSA-N 0 0 464.518 4.658 1 0 JJAFRN O=c1c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc2n1Cc1cc(F)cc(F)c1 ZINC000043059490 563165545 /nfs/dbraw/zinc/16/55/45/563165545.db2.gz JTAYVRNLCIPSRV-UHFFFAOYSA-N 0 0 480.490 4.763 1 0 JJAFRN CC1=C(CC(=O)N2CCSCC2)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 ZINC000043078125 563166817 /nfs/dbraw/zinc/16/68/17/563166817.db2.gz MNTCKCWJJCCZBQ-BKUYFWCQSA-N 0 0 457.592 4.522 1 0 JJAFRN CS(=O)(=O)N1CCC[C@@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1 ZINC000043119346 563167297 /nfs/dbraw/zinc/16/72/97/563167297.db2.gz NJFKMVKAUCLNDA-OAQYLSRUSA-N 0 0 452.511 4.653 1 0 JJAFRN O=C(Nc1ccc(I)cc1C(=O)Nc1ccc(O)cc1)c1cccs1 ZINC000043120549 563167535 /nfs/dbraw/zinc/16/75/35/563167535.db2.gz CSFJSHPXEFKYRD-UHFFFAOYSA-N 0 0 464.284 4.563 1 0 JJAFRN Cc1c(C)n(Cc2ccccc2)c2c1cc(C(=O)N1CCOCC1)nc2OCc1ccc(F)cc1 ZINC000043129363 563167808 /nfs/dbraw/zinc/16/78/08/563167808.db2.gz RFTPXPJJNRKRBE-UHFFFAOYSA-N 0 0 473.548 4.892 1 0 JJAFRN CC(=O)N1CCC(Cn2c3ccc(S(=O)(=O)CCCC(F)(F)F)cc3nc2C(C)(C)C)CC1 ZINC000043199855 563168490 /nfs/dbraw/zinc/16/84/90/563168490.db2.gz YSRPUVLRLQPVGV-UHFFFAOYSA-N 0 0 487.588 4.709 1 0 JJAFRN COc1cc(Cc2cnc(N)nc2N)ccc1OCc1csc(-c2ccc(Cl)cc2)n1 ZINC000045195335 563177390 /nfs/dbraw/zinc/17/73/90/563177390.db2.gz REGWOKKHCCGGPW-UHFFFAOYSA-N 0 0 453.955 4.596 1 0 JJAFRN CN1CCC[N@H+](Cc2cccc(-c3cccc([N-]S(=O)(=O)c4cccc5cccnc54)c3)c2)CC1 ZINC000045211305 563179605 /nfs/dbraw/zinc/17/96/05/563179605.db2.gz ZHQZRECTDRAVCX-UHFFFAOYSA-N 0 0 486.641 4.840 1 0 JJAFRN CCOC(=O)c1[nH]c2ccc(Br)cc2c1Sc1cc(O)c(OC)c(OC)c1 ZINC000045253371 563182102 /nfs/dbraw/zinc/18/21/02/563182102.db2.gz TZULBXPBFPXNEP-UHFFFAOYSA-N 0 0 452.326 4.981 1 0 JJAFRN FC(F)(F)c1cccc2c1ncc(C1N=NC(=S)N1c1ccccc1)c2N1CCOCC1 ZINC000045258201 563182860 /nfs/dbraw/zinc/18/28/60/563182860.db2.gz YPZLDCFHUXJUJX-UHFFFAOYSA-N 0 0 457.481 4.627 1 0 JJAFRN CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)C1c1nc2cc(S(C)(=O)=O)ccc2n1C ZINC000045287677 563184276 /nfs/dbraw/zinc/18/42/76/563184276.db2.gz GAYJRWLMPIATQS-NRFANRHFSA-N 0 0 488.400 4.926 1 0 JJAFRN CCC(CC)[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(OC)cc1 ZINC000045289629 563184630 /nfs/dbraw/zinc/18/46/30/563184630.db2.gz IZFKNCNYELSABN-LJQANCHMSA-N 0 0 469.032 4.506 1 0 JJAFRN O=C(CSc1snnc1-c1ccc(Br)cc1Br)Nc1nccs1 ZINC000045291754 563185066 /nfs/dbraw/zinc/18/50/66/563185066.db2.gz AUVCDSMMAZFCQP-UHFFFAOYSA-N 0 0 492.243 4.917 1 0 JJAFRN COc1ccc(-c2ccc(S(=O)(=O)[N-]c3cc4c(cc3OC(C)C)CC[N@H+](C)CC4)cc2)cc1 ZINC000045302912 563186810 /nfs/dbraw/zinc/18/68/10/563186810.db2.gz YOWNVRCVPXTYHF-UHFFFAOYSA-N 0 0 480.630 4.981 1 0 JJAFRN Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(cnn2S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000045334946 563189782 /nfs/dbraw/zinc/18/97/82/563189782.db2.gz GCTQDLXUQCVILA-UHFFFAOYSA-N 0 0 485.487 4.558 1 0 JJAFRN O=C([C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2)N1CCCCC1 ZINC000045336335 563190254 /nfs/dbraw/zinc/19/02/54/563190254.db2.gz SXPSGJZAAXWYKS-CVXIRMMQSA-N 0 0 468.597 4.741 1 0 JJAFRN O=C(CCC(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1 ZINC000045338297 563190805 /nfs/dbraw/zinc/19/08/05/563190805.db2.gz HVXIJVXIKLTHRE-MHZLTWQESA-N 0 0 468.041 4.803 1 0 JJAFRN Cc1c(=O)[nH]c(SCC(=O)Nc2ccc(F)c(F)c2)nc1Cc1c(Cl)cccc1Cl ZINC000045352343 563192046 /nfs/dbraw/zinc/19/20/46/563192046.db2.gz FGWDGXOUDRXXCO-UHFFFAOYSA-N 0 0 470.328 4.985 1 0 JJAFRN CN(C)C(=O)Cn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21 ZINC000045496689 563195812 /nfs/dbraw/zinc/19/58/12/563195812.db2.gz BNIPJOZBAQYAIO-UHFFFAOYSA-N 0 0 456.337 4.709 1 0 JJAFRN Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCC(C)C)c2cc(Cl)ccc23)cc1C ZINC000049034071 563198364 /nfs/dbraw/zinc/19/83/64/563198364.db2.gz IZMMMRBEVUIKOD-UHFFFAOYSA-N 0 0 457.987 4.839 1 0 JJAFRN CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCOCC5)c4)cnn3c2N)cc1 ZINC000049035830 563198816 /nfs/dbraw/zinc/19/88/16/563198816.db2.gz PRFCJLMTRMJJIY-UHFFFAOYSA-N 0 0 486.576 4.687 1 0 JJAFRN Cc1ccc(NC(=O)c2ccncc2Cl)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1 ZINC000049049292 563199677 /nfs/dbraw/zinc/19/96/77/563199677.db2.gz LOWUDHVVHHIQKL-UHFFFAOYSA-N 0 0 470.924 4.750 1 0 JJAFRN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3cc4cc(Br)ccc4oc3=O)cc2)cc1 ZINC000049052321 563200123 /nfs/dbraw/zinc/20/01/23/563200123.db2.gz ZQZFLTKUUCYGRL-UHFFFAOYSA-N 0 0 498.354 4.896 1 0 JJAFRN Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCOCC3)cc1)C1=C2CCOc2cc(O)ccc21 ZINC000049053064 563200213 /nfs/dbraw/zinc/20/02/13/563200213.db2.gz AXQBEPVIJABGNW-LJAQVGFWSA-N 0 0 487.552 4.636 1 0 JJAFRN C[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1 ZINC000049070712 563201242 /nfs/dbraw/zinc/20/12/42/563201242.db2.gz PZBQPPNINQYXCI-HNNXBMFYSA-N 0 0 497.481 4.785 1 0 JJAFRN COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)C2 ZINC000049071907 563201431 /nfs/dbraw/zinc/20/14/31/563201431.db2.gz ISLQVAYBODUVGJ-FBJOKTGGSA-N 0 0 474.550 4.838 1 0 JJAFRN CCOC(=O)SC1=N[C@H](c2ccc3c(c2)CCCC3)C(=O)[C@H](c2ccc(OC)c(OC)c2)N1 ZINC000049088945 563201774 /nfs/dbraw/zinc/20/17/74/563201774.db2.gz 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CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1 ZINC000058512007 563206814 /nfs/dbraw/zinc/20/68/14/563206814.db2.gz AFTFQWUAXGGRJT-UHFFFAOYSA-N 0 0 495.123 4.747 1 0 JJAFRN CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3ccccn3)cn2)C1 ZINC000060273033 563209430 /nfs/dbraw/zinc/20/94/30/563209430.db2.gz IHWKYASJAJITBL-MSGZWQTISA-N 0 0 475.589 4.885 1 0 in-vivo JJAFRN C[C@H](CC(=O)Nc1ccc2c(c1)c(=O)n(C)n2Cc1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000061895901 563209765 /nfs/dbraw/zinc/20/97/65/563209765.db2.gz UZTYYGVOYGKSBW-GFCCVEGCSA-N 0 0 459.390 4.934 3 0 JJAFRN C[C@@]1(C(=O)NCc2ccccc2Br)CCN1Cc1ccc(-c2ccccn2)cc1 ZINC000061896425 563209807 /nfs/dbraw/zinc/20/98/07/563209807.db2.gz YPPXHEMMEXMJPQ-DEOSSOPVSA-N 0 0 450.380 4.792 3 0 JJAFRN O=C(Nc1ccccc1Cl)c1cc([C@H]2CCCN(C(=O)c3ccc4c(c3)CCO4)C2)on1 ZINC000061905654 563210348 /nfs/dbraw/zinc/21/03/48/563210348.db2.gz ZKRKCSORSKADRY-KRWDZBQOSA-N 0 0 451.910 4.535 3 0 JJAFRN 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ZINC000061920956 563210872 /nfs/dbraw/zinc/21/08/72/563210872.db2.gz WAIPVMAFVCWOOA-VWLOTQADSA-N 0 0 479.665 4.617 3 0 JJAFRN CC(C)=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)/C=C/c1ccc(O)cc1 ZINC000014827096 571725563 /nfs/dbraw/zinc/72/55/63/571725563.db2.gz JZZJEBOMWXWTEY-IHJXCEHPSA-N 0 0 490.508 4.845 1 0 endogenous,in-man JJAFRN CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165362 571760241 /nfs/dbraw/zinc/76/02/41/571760241.db2.gz NTBBASCGALPTDC-WOBXFXBNSA-N 0 0 475.563 4.572 1 0 endogenous,in-man JJAFRN CCCCC[C@@H](C[C@@H](CCc1cc(OC)c(O)cc1-c1ccnc(N)c1)OC(C)=O)OC(C)=O ZINC000085629504 291541471 /nfs/dbraw/zinc/54/14/71/291541471.db2.gz IIROGEBUUQCKAN-FCHUYYIVSA-N 0 0 472.582 4.811 1 0 biogenic,in-vitro JJAFRN COC1(OC)CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@]5(O)[C@@]4(C)C(=O)C[C@@H]32)C1 ZINC000044417982 291543740 /nfs/dbraw/zinc/54/37/40/291543740.db2.gz FJZMHTUXQXEAPK-RSLKRIGASA-N 0 0 490.681 4.716 1 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Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3N2)cc1 ZINC000002883299 562926036 /nfs/dbraw/zinc/92/60/36/562926036.db2.gz NHTVWFOIXIARGJ-PXNSSMCTSA-N 0 0 458.440 4.511 1 0 JJAFRN Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3N2)cc1 ZINC000002883300 562926037 /nfs/dbraw/zinc/92/60/37/562926037.db2.gz NHTVWFOIXIARGJ-YLJYHZDGSA-N 0 0 458.440 4.511 1 0 JJAFRN Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3N2)cc1 ZINC000002883301 562926048 /nfs/dbraw/zinc/92/60/48/562926048.db2.gz NHTVWFOIXIARGJ-FXAWDEMLSA-N 0 0 458.440 4.511 1 0 JJAFRN O=C(Nc1cccc(Cl)c1Cl)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F ZINC000003023945 562926504 /nfs/dbraw/zinc/92/65/04/562926504.db2.gz RYBFWNLZWGSUOY-UHFFFAOYSA-N 0 0 497.331 4.592 1 0 JJAFRN C[C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1F)C(=O)N1CCCc2ccccc21 ZINC000003415129 562927059 /nfs/dbraw/zinc/92/70/59/562927059.db2.gz SXXCEOGPXGCRBQ-QGZVFWFLSA-N 0 0 459.550 4.928 3 0 JJAFRN CCCOc1c(OC)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O ZINC000003780803 562927799 /nfs/dbraw/zinc/92/77/99/562927799.db2.gz NZWPFJNQOZFEDT-QZTJIDSGSA-N 0 0 480.579 4.506 1 0 JJAFRN Cc1cc(NC(=O)Cc2ccc3[nH]c(-c4ccc(Cl)s4)nc3c2)ccc1N1CCOCC1=O ZINC000003820008 562929264 /nfs/dbraw/zinc/92/92/64/562929264.db2.gz CVKABHBQSLFBAR-UHFFFAOYSA-N 0 0 480.977 4.798 1 0 JJAFRN C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2C[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000003975285 562931276 /nfs/dbraw/zinc/93/12/76/562931276.db2.gz VRYGQKIVLMBMGY-CDGZLMSPSA-N 0 0 491.694 4.956 1 0 JJAFRN CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)sc2nc(-c4cccc(OC)c4)cn32)CC1 ZINC000004004902 562931796 /nfs/dbraw/zinc/93/17/96/562931796.db2.gz QYUGHBKOBZKBTM-UHFFFAOYSA-N 0 0 478.574 4.575 3 0 JJAFRN COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(Nc4cccc(OC)c4)nc32)cc1 ZINC000004238262 562932864 /nfs/dbraw/zinc/93/28/64/562932864.db2.gz WWZAIKPRYDVWBP-UHFFFAOYSA-N 0 0 457.515 4.665 1 0 JJAFRN O=C(Nc1ccccc1C(=O)NCc1ccccc1)/C(=C/c1ccccc1O)NC(=O)c1ccccc1 ZINC000005835157 562935252 /nfs/dbraw/zinc/93/52/52/562935252.db2.gz GHMZCKVFIHXXMB-XHPQRKPJSA-N 0 0 491.547 4.732 1 0 JJAFRN C/C=C\[C@H](CC(=O)NCC[C@H]1CN(C(=O)OCc2ccccc2)c2ccccc21)CC(=O)OC ZINC000005923592 562935815 /nfs/dbraw/zinc/93/58/15/562935815.db2.gz ZDQPRVMDJROIKV-XBOKPESBSA-N 0 0 464.562 4.579 1 0 JJAFRN COC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1 ZINC000006004000 562936126 /nfs/dbraw/zinc/93/61/26/562936126.db2.gz NAAQTQYXSPNHPJ-UHFFFAOYSA-N 0 0 484.545 4.669 1 0 JJAFRN CC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1 ZINC000006075171 562936836 /nfs/dbraw/zinc/93/68/36/562936836.db2.gz JZJCEAUAKYQEBL-DEOSSOPVSA-N 0 0 456.546 4.968 3 0 JJAFRN CCc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1 ZINC000008588821 562941716 /nfs/dbraw/zinc/94/17/16/562941716.db2.gz UUKIQLKZQNARDB-DEOSSOPVSA-N 0 0 474.586 4.584 1 0 JJAFRN COc1cc(Cl)c(C)cc1NC(=O)CCCN1C(=O)[C@H](c2ccccc2)Oc2cccnc21 ZINC000008589001 562941748 /nfs/dbraw/zinc/94/17/48/562941748.db2.gz KSGDDMUXLRORIF-QHCPKHFHSA-N 0 0 465.937 4.938 1 0 JJAFRN C[C@H](c1ccccc1)N(CC(=O)NC1CCCCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000008694161 562954670 /nfs/dbraw/zinc/95/46/70/562954670.db2.gz MFTIYQNDXGKMMQ-QGZVFWFLSA-N 0 0 468.541 4.906 3 0 JJAFRN COC(=O)C[C@]1(C(=O)OC)CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12 ZINC000008829107 562955013 /nfs/dbraw/zinc/95/50/13/562955013.db2.gz MELXVKLJUAWSEL-AREMUKBSSA-N 0 0 487.943 4.505 3 0 JJAFRN Cc1sc2c(c1C)C(c1ccc(C(C)(C)C)cc1)=NCC(=O)N2CC(=O)Nc1nccs1 ZINC000008829174 562955015 /nfs/dbraw/zinc/95/50/15/562955015.db2.gz FTXIODUMEJQJFW-UHFFFAOYSA-N 0 0 466.632 4.942 3 0 JJAFRN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=S)N1 ZINC000011215131 562957317 /nfs/dbraw/zinc/95/73/17/562957317.db2.gz JPQPONNCYRZTAV-RUZDIDTESA-N 0 0 465.582 4.971 1 0 JJAFRN 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ZINC000013446943 562964338 /nfs/dbraw/zinc/96/43/38/562964338.db2.gz IJKOACNLHDEAHY-UHFFFAOYSA-N 0 0 451.570 4.965 1 0 JJAFRN Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1 ZINC000013471251 562965576 /nfs/dbraw/zinc/96/55/76/562965576.db2.gz HVJUJYFSYHNRDU-OAQYLSRUSA-N 0 0 454.979 4.584 1 0 JJAFRN CCCCn1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(-c3ccco3)nc21 ZINC000013472319 562965871 /nfs/dbraw/zinc/96/58/71/562965871.db2.gz OIVZKXGLPGFSTR-UHFFFAOYSA-N 0 0 450.890 4.832 1 0 JJAFRN COc1ccc(/C=C/C(=O)N2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013473036 562966100 /nfs/dbraw/zinc/96/61/00/562966100.db2.gz ZFNSJMUDZCPHCI-SYZQJQIISA-N 0 0 492.566 4.937 1 0 JJAFRN COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Cc5ccccc5)cc4)CC3)c2cc1OC ZINC000013474804 562966806 /nfs/dbraw/zinc/96/68/06/562966806.db2.gz JXZXYAHOZFCXJD-UHFFFAOYSA-N 0 0 483.572 4.592 1 0 JJAFRN O=C([O-])COc1cccc([C@H](C[NH+]2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)c1 ZINC000013488448 562968315 /nfs/dbraw/zinc/96/83/15/562968315.db2.gz PNPULJCRZWFKKS-QHCPKHFHSA-N 0 0 486.490 4.683 1 0 JJAFRN CC/C=C(/C1=NO[C@@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1)c1ccccc1 ZINC000013489872 562968956 /nfs/dbraw/zinc/96/89/56/562968956.db2.gz XQLRHYYSOWPDHC-WANBPDRPSA-N 0 0 475.570 4.578 1 0 JJAFRN O=C(c1ccc(-c2cccnc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000013493119 562970279 /nfs/dbraw/zinc/97/02/79/562970279.db2.gz VACBVKDJXVLWTI-AREMUKBSSA-N 0 0 477.476 4.657 1 0 JJAFRN CC(C)(O)c1ncc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)s1 ZINC000013521180 562970883 /nfs/dbraw/zinc/97/08/83/562970883.db2.gz BYSKIWHDPMLGRE-SFHVURJKSA-N 0 0 476.545 4.911 1 0 JJAFRN COc1cc(OC)c2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2c1 ZINC000013528759 562971902 /nfs/dbraw/zinc/97/19/02/562971902.db2.gz AZWSVINLFDCANS-UHFFFAOYSA-N 0 0 485.544 4.793 1 0 JJAFRN CO[C@H](CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1 ZINC000013529096 562972018 /nfs/dbraw/zinc/97/20/18/562972018.db2.gz XCFPLLCIHJYTAQ-XTEPFMGCSA-N 0 0 478.608 4.708 1 0 JJAFRN CO[C@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 ZINC000013529102 562972034 /nfs/dbraw/zinc/97/20/34/562972034.db2.gz XCFPLLCIHJYTAQ-IXCJQBJRSA-N 0 0 478.608 4.708 1 0 JJAFRN Cc1[nH]nc2c1cc(NS(=O)(=O)c1cccc(-c3ccnc(C)n3)c1)cc2NCC(C)C ZINC000013531391 562972252 /nfs/dbraw/zinc/97/22/52/562972252.db2.gz RKESDZNECJDTKA-UHFFFAOYSA-N 0 0 450.568 4.505 1 0 JJAFRN CC(C)c1cc(Oc2c(Br)cc(C[C@H]([NH3+])C(=O)[O-])cc2Br)ccc1O ZINC000013602429 562978456 /nfs/dbraw/zinc/97/84/56/562978456.db2.gz QHTXRRJVXYEVLD-HNNXBMFYSA-N 0 0 473.161 4.787 1 0 JJAFRN CC(C)=CCN1C(=O)N(CC=C(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 ZINC000013604434 562978601 /nfs/dbraw/zinc/97/86/01/562978601.db2.gz AJMLQZYOPGTFTI-VIJSPRBVSA-N 0 0 462.634 4.601 1 0 JJAFRN Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCO)CC4)cc3)ncc12 ZINC000013641490 562980192 /nfs/dbraw/zinc/98/01/92/562980192.db2.gz GTRFRQNGOFKNHP-UHFFFAOYSA-N 0 0 461.610 4.948 1 0 JJAFRN CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C/I)[C@@H]2CCc3cc(O)ccc3[C@@H]12 ZINC000013649402 562980942 /nfs/dbraw/zinc/98/09/42/562980942.db2.gz MUMXCGGTCNASPX-DSEMNROXSA-N 0 0 468.375 4.943 1 0 JJAFRN O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1 ZINC000013657034 562981971 /nfs/dbraw/zinc/98/19/71/562981971.db2.gz PSPNTUAIJKUCIA-WXVAWEFUSA-N 0 0 475.589 4.715 3 0 JJAFRN CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@@]21CC(c2ccc(Cl)cc2)=NO1 ZINC000013660522 562982186 /nfs/dbraw/zinc/98/21/86/562982186.db2.gz VUAOMGNBNOIQBH-DEOSSOPVSA-N 0 0 473.356 4.903 3 0 JJAFRN CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 ZINC000013760937 562989716 /nfs/dbraw/zinc/98/97/16/562989716.db2.gz MAXKXPNYSHCJHW-SANMLTNESA-N 0 0 497.599 4.675 1 0 JJAFRN O=c1[nH]c(SCCCN2CCN(c3ccccc3Cl)CC2)nc2sc3c(c21)CCCC3 ZINC000013761020 562989735 /nfs/dbraw/zinc/98/97/35/562989735.db2.gz ZZEBFAYVGZLMBE-UHFFFAOYSA-N 0 0 475.083 4.821 1 0 JJAFRN COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc3ccccc32)cc1 ZINC000013761517 562989998 /nfs/dbraw/zinc/98/99/98/562989998.db2.gz BEOPICWDIUVLRU-GDLZYMKVSA-N 0 0 466.489 4.976 1 0 JJAFRN CCN(c1ccc(C(C)C)cc1Br)c1nc(C)cc(N(CCOC)CCOC)n1 ZINC000013794437 562992958 /nfs/dbraw/zinc/99/29/58/562992958.db2.gz VTTGJOYJTWSWLG-UHFFFAOYSA-N 0 0 465.436 4.928 1 0 JJAFRN CCN(CC)c1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C ZINC000013797311 562993336 /nfs/dbraw/zinc/99/33/36/562993336.db2.gz ZXRDUXWLWTXVEO-UHFFFAOYSA-N 0 0 464.988 4.763 1 0 JJAFRN O=C(Cc1ccc(OCc2ccc3ccccc3n2)cc1)Nc1ccc(CCCc2nn[nH]n2)cc1 ZINC000013804881 562994996 /nfs/dbraw/zinc/99/49/96/562994996.db2.gz JHZXPWQLULXNIV-UHFFFAOYSA-N 0 0 478.556 4.683 1 0 JJAFRN COc1cccc2c(C(=O)N[C@@H]3CC(C)(C)CCC3(C)C)c(C)n(CCN3CCOCC3)c21 ZINC000013817319 562996698 /nfs/dbraw/zinc/99/66/98/562996698.db2.gz ZKORURXUCODWEM-JOCHJYFZSA-N 0 0 455.643 4.625 1 0 JJAFRN CN(C(=O)CN1CCOCC1)c1ccccc1-c1cnc(Nc2ccc3c(c2)[nH]cc3-c2cnco2)o1 ZINC000013819534 562997219 /nfs/dbraw/zinc/99/72/19/562997219.db2.gz WCVIVPSKPGDXAW-UHFFFAOYSA-N 0 0 498.543 4.517 1 0 JJAFRN O=C(CCCN1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2[S@](=O)C[C@@H]2CCCC[C@H]21 ZINC000013820109 562997413 /nfs/dbraw/zinc/99/74/13/562997413.db2.gz BGTNIJGURDOMQB-IIXBHKKHSA-N 0 0 497.680 4.513 1 0 JJAFRN O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1 ZINC000013823492 562998028 /nfs/dbraw/zinc/99/80/28/562998028.db2.gz QLNUIKIYAAUUBG-UHFFFAOYSA-N 0 0 475.536 4.580 1 0 JJAFRN CCCc1c(COc2ccc(C(=O)c3ccc(-c4nn[nH]n4)cc3)cc2)ccc(C(C)=O)c1O ZINC000013824174 562998147 /nfs/dbraw/zinc/99/81/47/562998147.db2.gz MDWNGIJXBJEYCP-UHFFFAOYSA-N 0 0 456.502 4.537 1 0 JJAFRN CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(OCc4ccccc4)ccc3[nH]2)CC1 ZINC000013827408 562998609 /nfs/dbraw/zinc/99/86/09/562998609.db2.gz MHFNGMXQUXDWPA-UHFFFAOYSA-N 0 0 469.589 4.925 1 0 JJAFRN Cc1cccc(OCCCn2cnc(-c3ccccc3)c2CO)c1NC(=O)NCCC(C)C ZINC000013827834 562998822 /nfs/dbraw/zinc/99/88/22/562998822.db2.gz CWFFAKZHJQCEGB-UHFFFAOYSA-N 0 0 450.583 4.988 1 0 JJAFRN CCOCCOCCOCC(F)(F)c1ccc(Oc2cncc3sc(C(=O)NC)cc32)cc1 ZINC000013864456 563003877 /nfs/dbraw/zinc/00/38/77/563003877.db2.gz JMJICFDZSPGFFM-UHFFFAOYSA-N 0 0 480.533 4.610 1 0 JJAFRN CC(=O)N(C)[C@H]1CCN(c2ccc(NC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2)C1 ZINC000013977488 563005018 /nfs/dbraw/zinc/00/50/18/563005018.db2.gz YVYFRVNLNFDVOJ-DEOSSOPVSA-N 0 0 455.002 4.809 1 0 JJAFRN Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@H]3CCCCc4ccccc43)C(F)(F)F)cc12 ZINC000013977560 563005070 /nfs/dbraw/zinc/00/50/70/563005070.db2.gz SEXWDRQEUDFISX-QMHKHESXSA-N 0 0 460.452 4.629 1 0 JJAFRN COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c32)c1 ZINC000014949408 563007000 /nfs/dbraw/zinc/00/70/00/563007000.db2.gz BTKHYUXUOJGROG-UHFFFAOYSA-N 0 0 487.000 4.924 1 0 JJAFRN CC[NH+](CC)[C@@H](C)/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964874 563008852 /nfs/dbraw/zinc/00/88/52/563008852.db2.gz SVEYIEQULKKJJJ-MQNTZWLQSA-N 0 0 474.598 4.947 1 0 JJAFRN C[C@H](/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2)[NH+]1CCCC1 ZINC000014964861 563008921 /nfs/dbraw/zinc/00/89/21/563008921.db2.gz ZEYSIAGZLAHZDH-XZVRFQMRSA-N 0 0 472.582 4.701 1 0 JJAFRN CC[NH+](CC)[C@@H](C)/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964866 563008953 /nfs/dbraw/zinc/00/89/53/563008953.db2.gz VTQLLWQJNSFYDS-OUFNUQFJSA-N 0 0 456.608 4.808 1 0 JJAFRN C[C@@H](NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1)c1ccccc1 ZINC000014970755 563009594 /nfs/dbraw/zinc/00/95/94/563009594.db2.gz VZPNUPDYOSDSLB-GOSISDBHSA-N 0 0 468.561 4.908 1 0 JJAFRN O=C1NC[C@@H](c2c[nH]c3cc(Br)ccc32)N[C@H]1c1c[nH]c2cc(Br)ccc21 ZINC000015266927 563011402 /nfs/dbraw/zinc/01/14/02/563011402.db2.gz OXVVLWOQGFZGEO-OALUTQOASA-N 0 0 488.183 4.676 1 0 in-vitro JJAFRN COc1ccc([C@@H]2C=CCN(C(=O)C3CCCC3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018205741 563014650 /nfs/dbraw/zinc/01/46/50/563014650.db2.gz VBNRORNFCCVSQY-DFBJGRDBSA-N 0 0 450.554 4.881 3 0 JJAFRN Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 ZINC000019836432 563015300 /nfs/dbraw/zinc/01/53/00/563015300.db2.gz PKKSXBJQGKHNMO-FUHWJXTLSA-N 0 0 462.015 4.818 1 0 JJAFRN COc1ccc(C(=O)[C@@H]2CCCN(Cc3sc(N4CCCC4)nc3Cl)C2)c(OC)c1 ZINC000020599554 563016332 /nfs/dbraw/zinc/01/63/32/563016332.db2.gz ODSCDQNPGKQODT-OAHLLOKOSA-N 0 0 450.004 4.509 3 0 JJAFRN CCOC(=O)C[C@H](c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1)N1CCN(C)CC1 ZINC000022936982 563019065 /nfs/dbraw/zinc/01/90/65/563019065.db2.gz PKGDQOJMIKNDOW-HSZRJFAPSA-N 0 0 495.645 4.736 1 0 JJAFRN O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@@H](CCc2ccccc2)C1 ZINC000025984172 563020993 /nfs/dbraw/zinc/02/09/93/563020993.db2.gz KVWMHJWVMWYMFJ-MHZLTWQESA-N 0 0 486.641 4.763 1 0 JJAFRN CCCCc1cn(-c2ccccc2CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1 ZINC000025998610 563021264 /nfs/dbraw/zinc/02/12/64/563021264.db2.gz OXCBPWVHMRRTNH-UHFFFAOYSA-N 0 0 479.588 4.834 1 0 JJAFRN O[C@@](Cn1cncn1)(c1ccc(Cl)cc1)[C@](O)(Cc1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000026007619 563021560 /nfs/dbraw/zinc/02/15/60/563021560.db2.gz ZGNSDERFLLYPCZ-ZEQRLZLVSA-N 0 0 472.347 4.742 1 0 JJAFRN CCCCCCO[C@H](/C=C/c1ccc(C(N)=[NH2+])cc1)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000026256547 563024588 /nfs/dbraw/zinc/02/45/88/563024588.db2.gz ZBDSYGSLLJIMMB-UQNNOOFXSA-N 0 0 471.642 4.689 1 0 JJAFRN COC(=O)[C@H](Oc1nc(OC)cc(OC)n1)[C@](C)(Oc1ccc(C(C)C)cc1)c1ccccc1 ZINC000026258339 563024682 /nfs/dbraw/zinc/02/46/82/563024682.db2.gz GJGNTDZVUULBFL-JYFHCDHNSA-N 0 0 466.534 4.532 1 0 JJAFRN COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@@]2(C1)CCCN(Cc1nc[nH]n1)[C@@H]2c1ccccc1 ZINC000026647647 563031884 /nfs/dbraw/zinc/03/18/84/563031884.db2.gz CUFZTGAKJQIXIH-DQMJNTIXSA-N 0 0 488.510 4.992 1 0 JJAFRN CCCCC[C@@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NC(=O)NC)CC1 ZINC000026674970 563033572 /nfs/dbraw/zinc/03/35/72/563033572.db2.gz QJNIPJCUBGLBFL-QZTJIDSGSA-N 0 0 471.642 4.798 1 0 JJAFRN CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc2c(c1)OCO2 ZINC000026743432 563034827 /nfs/dbraw/zinc/03/48/27/563034827.db2.gz AVFDJMFSWGPFFE-SNKIZMBESA-N 0 0 462.590 4.697 1 0 JJAFRN COc1cc(O[C@@H](C)c2ccncc2)ccc1C(=O)N1CCC(N2c3ccccc3COC2=O)CC1 ZINC000026831364 563036297 /nfs/dbraw/zinc/03/62/97/563036297.db2.gz RBQFEXQGZPKVGQ-IBGZPJMESA-N 0 0 487.556 4.992 1 0 JJAFRN CCC(=O)O[C@]1(C(=O)SCCl)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000027207515 563041804 /nfs/dbraw/zinc/04/18/04/563041804.db2.gz REAOHHWVBWYRQC-ZOQAIDMISA-N 0 0 499.044 4.751 1 0 JJAFRN CO[C@@](C(=O)NC[C@@H]1CN=C(c2ccccc2F)c2ccccc2N1C)(c1ccccc1)C(F)(F)F ZINC000027518902 563044619 /nfs/dbraw/zinc/04/46/19/563044619.db2.gz MTGNVJNIHBKCLZ-AFMDSPMNSA-N 0 0 499.508 4.702 1 0 JJAFRN CO[C@](C(=O)NC[C@@H]1CN=C(c2ccccc2F)c2ccccc2N1C)(c1ccccc1)C(F)(F)F ZINC000027518903 563044624 /nfs/dbraw/zinc/04/46/24/563044624.db2.gz MTGNVJNIHBKCLZ-SIBVEZHUSA-N 0 0 499.508 4.702 1 0 JJAFRN CSCC[C@H](NC(=O)c1ccc(C[NH2+][C@H](CO)CC2CCCCC2)cc1-c1ccccc1)C(=O)[O-] ZINC000027549018 563045923 /nfs/dbraw/zinc/04/59/23/563045923.db2.gz CKBBEIACARVTCH-OZXSUGGESA-N 0 0 498.689 4.711 1 0 JJAFRN CCC[C@@H]1O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 ZINC000027552783 563046081 /nfs/dbraw/zinc/04/60/81/563046081.db2.gz BWYBHULDGDXZAO-BLFUZNMJSA-N 0 0 454.579 4.516 1 0 JJAFRN COc1ccc(/C=C/C(=O)O[C@H]2CCCC[C@@H]2OC(=O)/C=C\c2ccc(OC)c(OC)c2)cc1OC ZINC000027557867 563046531 /nfs/dbraw/zinc/04/65/31/563046531.db2.gz GZBHACGYBUCYHA-UGHBENGKSA-N 0 0 496.556 4.845 1 0 JJAFRN CC(C)(C)C(=O)c1ccc(C(=O)OCC(O)COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1 ZINC000027564332 563047106 /nfs/dbraw/zinc/04/71/06/563047106.db2.gz NCWNWINKXGTPDW-UHFFFAOYSA-N 0 0 468.546 4.519 1 0 JJAFRN Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3(C)CC3)C2=O)c1 ZINC000027619066 563047153 /nfs/dbraw/zinc/04/71/53/563047153.db2.gz WHKQPLUIELMQML-SANMLTNESA-N 0 0 480.568 4.696 1 0 JJAFRN Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 ZINC000027630918 563047585 /nfs/dbraw/zinc/04/75/85/563047585.db2.gz WQULYWDOIINWGJ-AREMUKBSSA-N 0 0 482.584 4.942 1 0 JJAFRN CCCOc1c(NC(=O)NO)cc([C@@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC ZINC000027720096 563050260 /nfs/dbraw/zinc/05/02/60/563050260.db2.gz MWHGHQWTNUKKLX-ZWKOTPCHSA-N 0 0 476.526 4.613 1 0 JJAFRN C[C@@H]1S[C@@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N([C@@H](CCC[NH3+])C(=O)[O-])C1=O ZINC000027767690 563051655 /nfs/dbraw/zinc/05/16/55/563051655.db2.gz LLGYTUNLYBZOPN-YROCYRMSSA-N 0 0 456.608 4.931 1 0 JJAFRN CC[C@]12C=C(C(=O)OCCCCCCO[N+](=O)[O-])n3c4ccccc4c4c3[C@H]1N(CCC2)CC4 ZINC000027897884 563053096 /nfs/dbraw/zinc/05/30/96/563053096.db2.gz XMVFUDCJFRHXJE-RSXGOPAZSA-N 0 0 467.566 4.897 1 0 JJAFRN O=C(NC(c1ccccc1)c1ccccc1)[C@H](NC(=O)n1nnc2ccccc21)c1ccccc1 ZINC000028117949 563056627 /nfs/dbraw/zinc/05/66/27/563056627.db2.gz WNZKJIZOBYXRCX-AREMUKBSSA-N 0 0 461.525 4.636 1 0 JJAFRN O=C(CNC(=O)c1cc2cc(Cl)ccc2[nH]1)N(CCOCc1ccccc1)C1CCCC1 ZINC000028123362 563056923 /nfs/dbraw/zinc/05/69/23/563056923.db2.gz SNUGAFGXIZGRAF-UHFFFAOYSA-N 0 0 453.970 4.539 1 0 JJAFRN CCCc1cc(OCc2ccccn2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000028249787 563058961 /nfs/dbraw/zinc/05/89/61/563058961.db2.gz HAGJEKICOPSPLT-UHFFFAOYSA-N 0 0 478.556 4.670 1 0 JJAFRN CCSc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1 ZINC000028353785 563061271 /nfs/dbraw/zinc/06/12/71/563061271.db2.gz UPMTYXUYXQKUSJ-UHFFFAOYSA-N 0 0 455.580 4.814 1 0 JJAFRN CCN[C@H](CO)Sc1c(=O)[nH]c2ccc(C(F)(F)F)cc2c1-c1cc(Cl)ccc1O ZINC000028374308 563062567 /nfs/dbraw/zinc/06/25/67/563062567.db2.gz SHGKIRHJLVSHML-INIZCTEOSA-N 0 0 458.889 4.593 1 0 JJAFRN CCCc1c2nnn(CC(C)(C)C)c2ccc1OCCCCOc1ccc(-c2nn[nH]n2)cc1 ZINC000028458842 563064330 /nfs/dbraw/zinc/06/43/30/563064330.db2.gz SKAZIBNTPHMTSW-UHFFFAOYSA-N 0 0 463.586 4.848 1 0 JJAFRN CS(=O)(=O)Oc1ccc([C@@H]2[C@@H](CC[C@@H](O)c3ccc(F)cc3)CN2c2ccc(F)cc2)cc1 ZINC000028525718 563067661 /nfs/dbraw/zinc/06/76/61/563067661.db2.gz JFVBLMIWBGQTFS-QTLGCAHFSA-N 0 0 473.541 4.995 1 0 JJAFRN COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br ZINC000028563453 563068976 /nfs/dbraw/zinc/06/89/76/563068976.db2.gz BJESSVVDHVPIML-UHFFFAOYSA-N 0 0 458.337 4.802 1 0 JJAFRN CC[C@@H](C)c1ncc(/C=C/C(=O)OC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028568112 563069937 /nfs/dbraw/zinc/06/99/37/563069937.db2.gz TVPIGTRFTZDWSD-BZYZDCJZSA-N 0 0 450.379 4.884 1 0 JJAFRN Cc1scnc1-c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1 ZINC000028572513 563071383 /nfs/dbraw/zinc/07/13/83/563071383.db2.gz RJDSGKQETJPZIH-UHFFFAOYSA-N 0 0 464.494 4.789 1 0 JJAFRN CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1 ZINC000028703000 563074773 /nfs/dbraw/zinc/07/47/73/563074773.db2.gz JULWHPAQHMAFSK-MRXNPFEDSA-N 0 0 459.506 4.530 1 0 JJAFRN Cc1cc(-n2ccnc2)cc2nc(-c3c(=O)[nH]ccc3NC[C@@H](O)c3ccc(Cl)c(Cl)c3)[nH]c21 ZINC000028703564 563074988 /nfs/dbraw/zinc/07/49/88/563074988.db2.gz VGXIUZGPRFKVIU-HXUWFJFHSA-N 0 0 495.370 4.865 1 0 JJAFRN Cc1cc(COc2ccc(C(=O)Nc3ccccc3C(=O)c3c[nH]c(=O)[nH]3)cc2)c2ccccc2n1 ZINC000028708259 563075871 /nfs/dbraw/zinc/07/58/71/563075871.db2.gz HVVGLHPJPUUJHI-UHFFFAOYSA-N 0 0 478.508 4.622 1 0 JJAFRN O=C(CCc1cccnc1)N1CCC(NC(=O)[C@@H](c2ccc(F)cc2)C2CCCCC2)CC1 ZINC000028818761 563080194 /nfs/dbraw/zinc/08/01/94/563080194.db2.gz RMCLCGKHIJSMEJ-AREMUKBSSA-N 0 0 451.586 4.625 1 0 JJAFRN CCOC(=O)CCn1c2ccc(C(=O)N(C)C3CCCCC3)cc2nc1NC(=O)c1cccs1 ZINC000028822768 563081320 /nfs/dbraw/zinc/08/13/20/563081320.db2.gz YFYHSMVMPADFTA-UHFFFAOYSA-N 0 0 482.606 4.708 1 0 JJAFRN O=C(N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1)c1cc2ccc(Cl)cc2s1 ZINC000028822849 563081385 /nfs/dbraw/zinc/08/13/85/563081385.db2.gz BKTDNADWLLRSHZ-LEWJYISDSA-N 0 0 492.000 4.787 1 0 JJAFRN Cc1c(C(=O)NC[C@](O)(C[C@]2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1 ZINC000028824203 563081829 /nfs/dbraw/zinc/08/18/29/563081829.db2.gz WKLXPIONPIEMBZ-LOSJGSFVSA-N 0 0 471.523 4.888 1 0 JJAFRN CCCCOc1ccc([C@H]2CC(C(=O)NN3CCOCC3)=NN2c2ccc(Cl)cc2Cl)cc1 ZINC000028866905 563083872 /nfs/dbraw/zinc/08/38/72/563083872.db2.gz AVXGBJSAZNHXHW-HSZRJFAPSA-N 0 0 491.419 4.843 1 0 JJAFRN CC[C@@H](C)[C@@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3CN2C1(C)C ZINC000028875142 563084407 /nfs/dbraw/zinc/08/44/07/563084407.db2.gz IVQLACBDAVJVSL-YWWLGCSWSA-N 0 0 459.590 4.631 1 0 JJAFRN O=C(NCCc1ccccc1)OC[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000028880017 563084629 /nfs/dbraw/zinc/08/46/29/563084629.db2.gz ZPAUJHVQYHXFCE-QFIPXVFZSA-N 0 0 485.005 4.819 1 0 JJAFRN CCCOc1ccc(NC(=O)C2CCCCC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1 ZINC000028895788 563085689 /nfs/dbraw/zinc/08/56/89/563085689.db2.gz OOWGAIHCKLAGRX-UHFFFAOYSA-N 0 0 451.571 4.584 1 0 JJAFRN CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl ZINC000028956863 563088376 /nfs/dbraw/zinc/08/83/76/563088376.db2.gz QQRCKFXFWQIUGK-UHFFFAOYSA-N 0 0 472.254 4.513 1 0 JJAFRN CC[C@@H]1CCC[C@H](C2(Cc3nc(CN4CCCC4)no3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000029038663 563090775 /nfs/dbraw/zinc/09/07/75/563090775.db2.gz RLRBZKLERUDUCY-TZIWHRDSSA-N 0 0 493.073 4.664 1 0 JJAFRN C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c21)C(=O)N1CCCC1 ZINC000029041309 563091673 /nfs/dbraw/zinc/09/16/73/563091673.db2.gz LJGRWCAMMHZPNE-LJQANCHMSA-N 0 0 493.571 4.556 1 0 JJAFRN C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)c2cccnc2)C1 ZINC000029044068 563092168 /nfs/dbraw/zinc/09/21/68/563092168.db2.gz DOZVEMLZTNCJCJ-IYBDPMFKSA-N 0 0 472.383 4.564 1 0 JJAFRN CNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl ZINC000029059303 563093801 /nfs/dbraw/zinc/09/38/01/563093801.db2.gz YBYPLFWGSSBKAI-UHFFFAOYSA-N 0 0 492.672 4.858 1 0 JJAFRN O=C1c2sccc2N(Cc2ccc(Cl)cc2Cl)S(=O)(=O)N1Cc1ccccc1 ZINC000029124092 563094322 /nfs/dbraw/zinc/09/43/22/563094322.db2.gz RHXYXCGBBWXNLY-UHFFFAOYSA-N 0 0 453.372 4.962 1 0 JJAFRN O=C(CSc1nc2ccccc2[nH]1)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ccccc1 ZINC000029127696 563095889 /nfs/dbraw/zinc/09/58/89/563095889.db2.gz YEEHYSIRJFNKKW-QHCPKHFHSA-N 0 0 456.571 4.952 1 0 JJAFRN CNC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21 ZINC000029129870 563096829 /nfs/dbraw/zinc/09/68/29/563096829.db2.gz QCTACFWJSRSNOJ-OAHLLOKOSA-N 0 0 463.925 4.514 1 0 JJAFRN CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2F)=NN1 ZINC000029203820 563098199 /nfs/dbraw/zinc/09/81/99/563098199.db2.gz QLYFKQFWCFVZRU-UHFFFAOYSA-N 0 0 464.367 4.544 1 0 JJAFRN CC(=O)O[C@@H](c1nc2c(cccc2C(F)(F)F)c(O)c1C(=O)Nc1nccs1)C(C)C ZINC000029247743 563099521 /nfs/dbraw/zinc/09/95/21/563099521.db2.gz HVKGSDLRAUTNEI-QGZVFWFLSA-N 0 0 453.442 4.928 1 0 JJAFRN CCCC1=NC(C(F)(F)F)(C(F)(F)F)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029312934 563099905 /nfs/dbraw/zinc/09/99/05/563099905.db2.gz WDYSVLPLARKDGE-UHFFFAOYSA-N 0 0 496.415 4.938 1 0 JJAFRN CCCCOC(=O)c1ccc(CO[C@H](COCc2ccc(OC)cc2)Cn2ccnc2)cc1 ZINC000029336235 563100732 /nfs/dbraw/zinc/10/07/32/563100732.db2.gz AVQSMWMURPBZDM-VWLOTQADSA-N 0 0 452.551 4.651 1 0 JJAFRN CN(C)c1ccccc1CC(=O)N1C[C@@H]2C(=O)CSC(c3ccccc3)(c3ccccc3)[C@@H]2C1 ZINC000029344425 563101259 /nfs/dbraw/zinc/10/12/59/563101259.db2.gz IEUUCAURFSXHRZ-LOSJGSFVSA-N 0 0 470.638 4.629 1 0 JJAFRN C[C@@H](C(=O)c1ccccc1)n1c2cc(-c3ccccc3)nn2c(=O)c2c1C(=O)N(C1CCCCC1)C2 ZINC000029414253 563103481 /nfs/dbraw/zinc/10/34/81/563103481.db2.gz MVXHSDLPRQQJDA-IBGZPJMESA-N 0 0 480.568 4.895 1 0 JJAFRN Cc1cc(C(=O)N(C)c2ccccc2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1 ZINC000029464989 563104056 /nfs/dbraw/zinc/10/40/56/563104056.db2.gz NOGQTOFLBRZTMI-UHFFFAOYSA-N 0 0 450.542 4.656 1 0 JJAFRN COc1cc(C)cc2c1[C@@H](C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncc(C3CC3)cc1CC2 ZINC000029546446 563106029 /nfs/dbraw/zinc/10/60/29/563106029.db2.gz IGWXEAQPLLHTRJ-SSEXGKCCSA-N 0 0 497.639 4.621 1 0 JJAFRN CN(C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21)C(C)(C)Cc1ccccc1 ZINC000029549961 563106305 /nfs/dbraw/zinc/10/63/05/563106305.db2.gz UNCIHPXMLZLDHP-UHFFFAOYSA-N 0 0 463.603 4.923 1 0 JJAFRN CCCCN(CC)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1 ZINC000029560818 563107020 /nfs/dbraw/zinc/10/70/20/563107020.db2.gz LPNSPIOOVDEVLP-UIOOFZCWSA-N 0 0 485.713 4.864 1 0 JJAFRN COc1ccc(C2=NN(C(=O)c3cccnc3)[C@@](O)(c3cc(F)c(Cl)cc3Cl)C2)cc1OC ZINC000031905827 563109072 /nfs/dbraw/zinc/10/90/72/563109072.db2.gz QJEYUKRTDPMQOY-QHCPKHFHSA-N 0 0 490.318 4.640 1 0 JJAFRN Cc1c2cc(O)ccc2n(Cc2ccc(OCC[NH+]3CCC(O)CC3)cc2)c1-c1ccc(O)cc1 ZINC000033972620 563111437 /nfs/dbraw/zinc/11/14/37/563111437.db2.gz GZGPRSXNTFCESG-UHFFFAOYSA-N 0 0 472.585 4.912 1 0 JJAFRN O=C([O-])c1ccc([C@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000034048636 563111853 /nfs/dbraw/zinc/11/18/53/563111853.db2.gz OBVXBVYPQXBKIE-HHHXNRCGSA-N 0 0 459.586 4.847 1 0 JJAFRN CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccc(Cl)cc2Cl)n2nccc2N1 ZINC000034358633 563113337 /nfs/dbraw/zinc/11/33/37/563113337.db2.gz JCIJVBFHGLAUBJ-QHCPKHFHSA-N 0 0 486.378 4.967 1 0 JJAFRN COc1ccc(F)cc1C(C)(C)C[C@@](O)(CNc1ccc2c(=O)onc(C)c2c1)C(F)(F)F ZINC000034560887 563113861 /nfs/dbraw/zinc/11/38/61/563113861.db2.gz ZVCDNODZUJDLPU-JOCHJYFZSA-N 0 0 468.447 4.717 1 0 JJAFRN COc1ccc([C@H](c2nnnn2-c2c(C)cccc2C)N2CCN(C/C=C/c3ccccc3)CC2)cc1 ZINC000034632110 563114127 /nfs/dbraw/zinc/11/41/27/563114127.db2.gz FQYCQBMKUMFSBZ-ODNXPGINSA-N 0 0 494.643 4.708 3 0 JJAFRN O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc2ccccc2n2c1nn(-c1ccccc1)c2=O ZINC000034800788 563115398 /nfs/dbraw/zinc/11/53/98/563115398.db2.gz UBLUOLPIUXDLLI-UHFFFAOYSA-N 0 0 485.503 4.521 1 0 JJAFRN COc1ccc([C@H]2CC(=O)N(c3cccc(NC[C@H]4CCOC4)c3)C2)cc1OC1CCCC1 ZINC000034820595 563116683 /nfs/dbraw/zinc/11/66/83/563116683.db2.gz NRAROTWSPDPNJT-CTNGQTDRSA-N 0 0 450.579 4.986 1 0 JJAFRN CC[C@](O)(c1cn(Cc2ccc3c(c2)sc(C(N)=O)c3-c2ccc(F)cc2)nn1)C(F)(F)F ZINC000034986529 563117893 /nfs/dbraw/zinc/11/78/93/563117893.db2.gz PKOMUVLYYAJHID-NRFANRHFSA-N 0 0 478.471 4.606 1 0 in-vivo JJAFRN COC(=O)C[C@H](c1cccnc1)[C@H](C(=O)N(C(C)C)C(C)C)c1cccc(Br)c1 ZINC000034987504 563118124 /nfs/dbraw/zinc/11/81/24/563118124.db2.gz FEDGSONKMDUYSF-IFMALSPDSA-N 0 0 461.400 4.920 1 0 JJAFRN Cc1nnc(SCC(=O)Nc2ccccc2Br)n1-c1cccc2cccnc21 ZINC000035002886 563118206 /nfs/dbraw/zinc/11/82/06/563118206.db2.gz ZVBMTJLRCSKBNI-UHFFFAOYSA-N 0 0 454.353 4.617 1 0 JJAFRN COc1ccc([C@@H](O)CO[C@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccco2)cc1 ZINC000035064235 563118611 /nfs/dbraw/zinc/11/86/11/563118611.db2.gz PJTZJMPUXKOJIO-XTEPFMGCSA-N 0 0 455.510 4.896 1 0 JJAFRN CC(=O)Nc1ccc(CN2CCO[C@]3(C2)CC(C)(C)Oc2ccc(Br)cc23)cc1 ZINC000035079547 563118860 /nfs/dbraw/zinc/11/88/60/563118860.db2.gz VBSOAHFDXHYGPY-QHCPKHFHSA-N 0 0 459.384 4.696 1 0 JJAFRN Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4CCN3CCOCC3)cc2)c1 ZINC000035323415 563120088 /nfs/dbraw/zinc/12/00/88/563120088.db2.gz IOEOFPWILLIIMB-UHFFFAOYSA-N 0 0 470.577 4.570 1 0 JJAFRN O=C([O-])c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)cc1 ZINC000036127102 563122629 /nfs/dbraw/zinc/12/26/29/563122629.db2.gz RJAGYFWKFUIEGD-UHFFFAOYSA-N 0 0 459.481 4.561 1 0 JJAFRN CNC(=O)CN1CC[C@@H]2[C@H](C1)c1c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000036331817 563126266 /nfs/dbraw/zinc/12/62/66/563126266.db2.gz YURQMMUFTHDOOJ-OFAXGOBFSA-N 0 0 468.613 4.980 1 0 JJAFRN CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@@H](c3cccnc3)N2)c2ccc(OCc3ccccc3)cc21 ZINC000036331954 563126281 /nfs/dbraw/zinc/12/62/81/563126281.db2.gz YNWWNTZSKKINBS-OZXSUGGESA-N 0 0 486.597 4.732 1 0 JJAFRN CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(F)c(F)cc12 ZINC000036383104 563128313 /nfs/dbraw/zinc/12/83/13/563128313.db2.gz GVSPNSIPBKDNQF-SQHAQQRYSA-N 0 0 463.480 4.728 3 0 JJAFRN COc1ccc2c(c1)[C@@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(C)cc3C(=O)N12 ZINC000036387363 563129263 /nfs/dbraw/zinc/12/92/63/563129263.db2.gz QOMQBRHGTWUFBO-UWQCJCJPSA-N 0 0 454.526 4.704 3 0 JJAFRN COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1 ZINC000036388504 563129480 /nfs/dbraw/zinc/12/94/80/563129480.db2.gz GRSUUHAWJULINM-SIKLNZKXSA-N 0 0 486.490 4.626 3 0 JJAFRN CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000038150984 563132280 /nfs/dbraw/zinc/13/22/80/563132280.db2.gz JNLRDLXILRYUQT-QJRKVKFXSA-N 0 0 472.629 4.757 3 0 JJAFRN O=C1O[C@@H](COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 ZINC000038401913 563134289 /nfs/dbraw/zinc/13/42/89/563134289.db2.gz DDIJQXQEXWWXTD-HXUWFJFHSA-N 0 0 467.472 4.646 1 0 JJAFRN CC(=O)N[C@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O ZINC000038481454 563134847 /nfs/dbraw/zinc/13/48/47/563134847.db2.gz HDCFCWFTSFQKMC-YIILKADPSA-N 0 0 488.428 4.722 1 0 JJAFRN COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)c3ccccc3)c(OC)c2)cc1OC ZINC000039183379 563136342 /nfs/dbraw/zinc/13/63/42/563136342.db2.gz BUNQXNFBIJYRSI-FCHUYYIVSA-N 0 0 476.525 4.506 1 0 JJAFRN O=C(CN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N[C@@H](c1ccccn1)C(F)(F)F ZINC000039353657 563136695 /nfs/dbraw/zinc/13/66/95/563136695.db2.gz BCBRFDLCHZDEFE-GMAHTHKFSA-N 0 0 459.443 4.576 1 0 JJAFRN CN(CCC[N@H+](C)CCc1ccc(C(=O)[O-])cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040409765 563140559 /nfs/dbraw/zinc/14/05/59/563140559.db2.gz FJWIPWDDCSSDMJ-UHFFFAOYSA-N 0 0 475.589 4.612 1 0 JJAFRN COCCNc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2[nH]1 ZINC000040567848 563146090 /nfs/dbraw/zinc/14/60/90/563146090.db2.gz LZWYOBQGPUJFQP-UHFFFAOYSA-N 0 0 451.939 4.702 1 0 JJAFRN Cc1cc(C(=O)Nc2ccc(C(=[NH2+])N3CCCC3)cc2)n(-c2cc3ccccc3cc2C(=O)[O-])n1 ZINC000040577168 563146596 /nfs/dbraw/zinc/14/65/96/563146596.db2.gz KJNJRVVKTVSYKD-UHFFFAOYSA-N 0 0 467.529 4.706 1 0 JJAFRN C[C@H]1C(=O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N(C(=O)CN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000040602277 563146821 /nfs/dbraw/zinc/14/68/21/563146821.db2.gz PAUQMCAHJSEVKH-OOADCZFESA-N 0 0 475.416 4.792 1 0 JJAFRN C[C@@]1(O)CC[C@H]2[C@@H]1CC=C(CO)[C@@H](CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)O[C@@H]3CC[C@]1(C)O)C2(C)C ZINC000040767413 563148523 /nfs/dbraw/zinc/14/85/23/563148523.db2.gz WWNUXCFWCRMYCN-VKULAWNXSA-N 0 0 492.741 4.994 1 0 JJAFRN CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC/C=C/c1ccccc1)C(C)(C)O3 ZINC000040835906 563149016 /nfs/dbraw/zinc/14/90/16/563149016.db2.gz KZJRSIIHPZNBNU-LEBJBYPVSA-N 0 0 470.606 4.952 1 0 JJAFRN Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000040861562 563150169 /nfs/dbraw/zinc/15/01/69/563150169.db2.gz FETTYSDEBMZFTP-FQEVSTJZSA-N 0 0 482.968 4.758 1 0 JJAFRN COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C)cn2)c2ccc(OC)nc2)cc1 ZINC000040863625 563150627 /nfs/dbraw/zinc/15/06/27/563150627.db2.gz BJACFZCSEUDRAZ-UHFFFAOYSA-N 0 0 475.570 4.865 1 0 JJAFRN COC(=O)[C@](F)([C@@H]1CCc2c([nH]c3ccc(Cl)cc32)C1)S(=O)(=O)c1cccc(Cl)c1 ZINC000040876091 563152394 /nfs/dbraw/zinc/15/23/94/563152394.db2.gz KPQLWJWAGXJIST-GTJPDFRWSA-N 0 0 470.349 4.892 1 0 JJAFRN O=C(COc1ccccc1)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1 ZINC000040879783 563152851 /nfs/dbraw/zinc/15/28/51/563152851.db2.gz KOAUQKJNSJNVIB-UHFFFAOYSA-N 0 0 454.313 4.769 1 0 JJAFRN COC(=O)[C@H](C(=O)N1CCCC1)[C@@H](c1ccccc1)c1cc2cc(Br)ccc2nc1OC ZINC000040891648 563153067 /nfs/dbraw/zinc/15/30/67/563153067.db2.gz PWHCIMQLARPRNH-VXKWHMMOSA-N 0 0 497.389 4.549 1 0 JJAFRN C[C@@H](CC(=O)OC[C@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1)CC(C)(C)C ZINC000040892278 563153258 /nfs/dbraw/zinc/15/32/58/563153258.db2.gz WKAVKBQZJLOIFP-OTHJUGFGSA-N 0 0 471.363 4.655 1 0 JJAFRN COc1ccc(S(=O)(=O)N[C@@H](CCCCCC(C)=O)c2nc(-c3ccccc3)c[nH]2)cc1 ZINC000040894868 563153723 /nfs/dbraw/zinc/15/37/23/563153723.db2.gz NRUNYCANELBGLE-QFIPXVFZSA-N 0 0 455.580 4.644 1 0 JJAFRN Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3cc(Cl)ccc3Cl)CC2)c(C)c1 ZINC000040897007 563154051 /nfs/dbraw/zinc/15/40/51/563154051.db2.gz VWTGKOWCPYQWML-UHFFFAOYSA-N 0 0 469.434 4.636 1 0 JJAFRN COc1ccc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc1OC ZINC000040897504 563154126 /nfs/dbraw/zinc/15/41/26/563154126.db2.gz HNBYJJHYXFYQAT-UHFFFAOYSA-N 0 0 498.583 4.606 1 0 JJAFRN CCCCc1cccc(-c2[nH]c(Cc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1 ZINC000040916756 563155726 /nfs/dbraw/zinc/15/57/26/563155726.db2.gz YMWLECGFICWASP-UHFFFAOYSA-N 0 0 498.612 4.663 1 0 JJAFRN COC(=O)[C@H]1Cc2ccc(OCCc3nc(-c4cccc(C(F)(F)F)c4)oc3C)cc2OC1=O ZINC000040918277 563156155 /nfs/dbraw/zinc/15/61/55/563156155.db2.gz KEJLYINOCVZDJL-GOSISDBHSA-N 0 0 475.419 4.541 1 0 JJAFRN CCO[C@H](Cc1ccc(OCC[N@H+]2CC=C(c3ccccc3C(F)(F)F)CC2)cc1)C(=O)[O-] ZINC000040918348 563156216 /nfs/dbraw/zinc/15/62/16/563156216.db2.gz WSRNUWPUHUILDY-HSZRJFAPSA-N 0 0 463.496 4.906 1 0 JJAFRN C[C@H]1C(=O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)[C@H]1c1ccc(Cl)cc1 ZINC000040918362 563156331 /nfs/dbraw/zinc/15/63/31/563156331.db2.gz OIODEYGULCNQIN-HVXQOBHKSA-N 0 0 488.459 4.707 1 0 JJAFRN CCCc1nccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000040937173 563158227 /nfs/dbraw/zinc/15/82/27/563158227.db2.gz AWZHAXNDLDOYLA-UHFFFAOYSA-N 0 0 474.026 4.670 1 0 JJAFRN C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCCCC2)cc1 ZINC000043010282 563163986 /nfs/dbraw/zinc/16/39/86/563163986.db2.gz TUIWXAYTUYFXHZ-QGZVFWFLSA-N 0 0 485.547 4.734 1 0 JJAFRN CNc1ncnc2c1ncn2CCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C ZINC000043013134 563164249 /nfs/dbraw/zinc/16/42/49/563164249.db2.gz XXAJJFYRIBDYPH-UHFFFAOYSA-N 0 0 454.456 4.690 1 0 JJAFRN COc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4[nH]3)C[C@H]2CCc2ccccc2)cc1 ZINC000043020287 563164992 /nfs/dbraw/zinc/16/49/92/563164992.db2.gz VOZZSJSBAWXSMW-XMMPIXPASA-N 0 0 467.569 4.663 1 0 JJAFRN Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CCC(=O)N(C)C)c2n1 ZINC000043021243 563164998 /nfs/dbraw/zinc/16/49/98/563164998.db2.gz HEEVZLNXQKJFBZ-UHFFFAOYSA-N 0 0 463.969 4.592 1 0 JJAFRN COc1cccc2c3c(oc21)/C(=C/C=C/C(=O)N1CCOCC1)OC(/C=C/c1ccccc1)=N3 ZINC000043023057 563165246 /nfs/dbraw/zinc/16/52/46/563165246.db2.gz KPQPVYMACFLLOX-XPIYMXGLSA-N 0 0 456.498 4.971 1 0 JJAFRN O=C(CN(CCCNc1ccnc2cc(Cl)ccc21)C(=O)c1cnccn1)C1CCCCC1 ZINC000043059410 563165560 /nfs/dbraw/zinc/16/55/60/563165560.db2.gz ZSXDQAFGVWJQSZ-UHFFFAOYSA-N 0 0 465.985 4.772 1 0 JJAFRN COc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCCCc3ccccc3)c2c1 ZINC000045168092 563173554 /nfs/dbraw/zinc/17/35/54/563173554.db2.gz KKTVOZJSFSHRRD-UHFFFAOYSA-N 0 0 477.609 4.740 1 0 JJAFRN Cc1cnccc1/C=C/c1cccc(OCCCN2CCc3ccc(S(C)(=O)=O)cc3CC2)c1 ZINC000045168931 563174083 /nfs/dbraw/zinc/17/40/83/563174083.db2.gz IBSKUMRYRBKZBN-BQYQJAHWSA-N 0 0 476.642 4.834 1 0 JJAFRN COc1ccc(Nc2nccc(N3CCC(NC(=O)[C@@H](C)c4ccc(Cl)cc4)CC3)n2)cc1 ZINC000045230585 563181235 /nfs/dbraw/zinc/18/12/35/563181235.db2.gz ZBNISJPVPRXCKJ-KRWDZBQOSA-N 0 0 465.985 4.771 1 0 JJAFRN Cc1coc2c1[C@@H](Nc1c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccccc4)cc31)CCC2 ZINC000045254187 563182321 /nfs/dbraw/zinc/18/23/21/563182321.db2.gz WAKRKTFHBVTZPF-NRFANRHFSA-N 0 0 461.543 4.557 1 0 JJAFRN CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c2ccccc21 ZINC000045285460 563183789 /nfs/dbraw/zinc/18/37/89/563183789.db2.gz GQZHKIYCZBNCJW-UHFFFAOYSA-N 0 0 477.586 4.824 1 0 JJAFRN Cc1cc(C)c(COc2cc(NC(=O)c3ccccc3)ccc2N(C)S(C)(=O)=O)c(C)c1 ZINC000045287851 563184317 /nfs/dbraw/zinc/18/43/17/563184317.db2.gz YJIWAMYRAYKHOF-UHFFFAOYSA-N 0 0 452.576 4.839 1 0 JJAFRN COc1ccccc1CCNc1nccc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)n1 ZINC000045303144 563187115 /nfs/dbraw/zinc/18/71/15/563187115.db2.gz DXESIXMOFJJOKC-QHCPKHFHSA-N 0 0 487.629 4.541 1 0 JJAFRN COC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@H](C1CC1)c1c[nH]nc1-2 ZINC000045317228 563187504 /nfs/dbraw/zinc/18/75/04/563187504.db2.gz XJPBEJFYDYEHBO-HXUWFJFHSA-N 0 0 477.464 4.542 1 0 JJAFRN CC(C)(C)c1cc(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)n(Cc2ccccc2)n1 ZINC000045325210 563189381 /nfs/dbraw/zinc/18/93/81/563189381.db2.gz MHBALWBAXWDNAE-UHFFFAOYSA-N 0 0 471.527 4.605 1 0 JJAFRN COC(=O)c1cccc([C@@H]2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)c1 ZINC000045335268 563189922 /nfs/dbraw/zinc/18/99/22/563189922.db2.gz DKNYUQXICNUKAL-SJBKTWHCSA-N 0 0 490.478 4.922 1 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COc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1OC ZINC000045353155 563192016 /nfs/dbraw/zinc/19/20/16/563192016.db2.gz XRZWQIBIEQUFRO-UHFFFAOYSA-N 0 0 494.400 4.724 1 0 JJAFRN CC(=O)Nn1ccnc1NCc1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F ZINC000045366057 563193082 /nfs/dbraw/zinc/19/30/82/563193082.db2.gz QEENDZGDEQEHBS-UHFFFAOYSA-N 0 0 458.856 4.542 1 0 JJAFRN C[C@H](CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000045386315 563194461 /nfs/dbraw/zinc/19/44/61/563194461.db2.gz DPYUFQCUTCRCNH-LJQANCHMSA-N 0 0 491.579 4.738 1 0 JJAFRN FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4nnc(-c5cccnc5)o4)nn3)CC1)O2 ZINC000045392171 563195198 /nfs/dbraw/zinc/19/51/98/563195198.db2.gz NSIYCBCGTVBBIZ-UHFFFAOYSA-N 0 0 494.477 4.972 1 0 JJAFRN FC(F)(F)c1cccc(N2CCN(CCc3cc4[nH]cnc4c(Br)c3)CC2)c1 ZINC000045496341 563195736 /nfs/dbraw/zinc/19/57/36/563195736.db2.gz GQNHHRRYMYSEDV-UHFFFAOYSA-N 0 0 453.306 4.709 1 0 JJAFRN CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@H]2Cc1ccc(C(F)(F)F)cc1 ZINC000049032640 563197993 /nfs/dbraw/zinc/19/79/93/563197993.db2.gz WOGUJLBOIUDAQB-UPVQGACJSA-N 0 0 470.539 4.859 1 0 JJAFRN C[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)nc2)CCN1C(=O)c1ccc2cc[nH]c2c1 ZINC000049033116 563198157 /nfs/dbraw/zinc/19/81/57/563198157.db2.gz XEHQXDOCWMOAJG-KRWDZBQOSA-N 0 0 458.949 4.870 1 0 JJAFRN COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@H](C)C3)cc2)c1 ZINC000049109322 563202080 /nfs/dbraw/zinc/20/20/80/563202080.db2.gz YNLYAYGRKYOTBJ-LJQANCHMSA-N 0 0 453.542 4.830 1 0 JJAFRN O=C(C[C@H]1C/C=C/CCCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 ZINC000049112045 563202359 /nfs/dbraw/zinc/20/23/59/563202359.db2.gz UKJMKJLWGIJYMN-UWJPCQGDSA-N 0 0 483.008 4.884 1 0 JJAFRN CNC(=O)c1cc(Oc2ccc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)cc2F)ccn1 ZINC000049112244 563202421 /nfs/dbraw/zinc/20/24/21/563202421.db2.gz QZPVUNCPIWFBDX-UHFFFAOYSA-N 0 0 499.424 4.829 1 0 JJAFRN O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cc2cc(Br)ccc2oc1=O ZINC000049112299 563202423 /nfs/dbraw/zinc/20/24/23/563202423.db2.gz TXOLPMXXJQGYIG-UHFFFAOYSA-N 0 0 484.327 4.587 1 0 JJAFRN O=C(C[C@@H]1C/C=C/CCCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 ZINC000049785859 563203847 /nfs/dbraw/zinc/20/38/47/563203847.db2.gz UKJMKJLWGIJYMN-GQLXURIYSA-N 0 0 483.008 4.884 1 0 JJAFRN COc1c(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)cc(Br)c2ccccc21 ZINC000053045094 563205000 /nfs/dbraw/zinc/20/50/00/563205000.db2.gz KQOHKQXMRPXPAM-UHFFFAOYSA-N 0 0 496.449 4.780 1 0 JJAFRN Cc1ccc(C(=O)Nc2cc(C(F)(F)F)on2)cc1/C=C/n1cnc2c1ncnc2NC1CC1 ZINC000053294245 563205556 /nfs/dbraw/zinc/20/55/56/563205556.db2.gz BAPGJVSPRJCYMF-VOTSOKGWSA-N 0 0 469.427 4.596 1 0 JJAFRN COc1cc([C@@H]2SCC(=O)N2c2nnc(Cn3c4ccccc4c4ccccc43)o2)ccc1O ZINC000053297659 563205711 /nfs/dbraw/zinc/20/57/11/563205711.db2.gz NEVWBIADLUYBSR-DEOSSOPVSA-N 0 0 472.526 4.719 1 0 JJAFRN COc1cccc(OC)c1[C@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCCCCC1 ZINC000058538131 563206980 /nfs/dbraw/zinc/20/69/80/563206980.db2.gz GXLVVYSRPIURER-IBGZPJMESA-N 0 0 486.556 4.618 1 0 JJAFRN COc1cc(F)ccc1[C@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCCCCC1 ZINC000058538488 563207038 /nfs/dbraw/zinc/20/70/38/563207038.db2.gz GGFFYPZLKOGVGG-FQEVSTJZSA-N 0 0 474.520 4.749 1 0 JJAFRN NC(=O)c1ccnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c1C(F)(F)F ZINC000058541451 563207127 /nfs/dbraw/zinc/20/71/27/563207127.db2.gz NZGIBEXYBWSTQX-UHFFFAOYSA-N 0 0 478.356 4.967 1 0 JJAFRN Cc1[nH]c(C(C)(C)C)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000058568469 563207452 /nfs/dbraw/zinc/20/74/52/563207452.db2.gz LCGCCTOEWCCMII-UHFFFAOYSA-N 0 0 451.442 4.870 1 0 JJAFRN COc1cc([C@@H]2CC(c3cccc(NC(=O)OC(C)(C)C)c3)=NN2C(C)=O)cc(OC)c1OC ZINC000058582299 563207796 /nfs/dbraw/zinc/20/77/96/563207796.db2.gz CBGBWTURNQOUEK-FQEVSTJZSA-N 0 0 469.538 4.757 1 0 JJAFRN COc1cc(F)ccc1-c1cccc(Cc2cn(C)c3ccc(NC(=O)C(C)(C)CO)cc23)n1 ZINC000058591945 563208174 /nfs/dbraw/zinc/20/81/74/563208174.db2.gz IADFNAUQPCDFOU-UHFFFAOYSA-N 0 0 461.537 4.936 1 0 JJAFRN Cc1ccc(NC(=O)CN2CCN(c3nnc(Cc4ccccc4)c4ccccc43)CC2)c(C)c1 ZINC000058603826 563208415 /nfs/dbraw/zinc/20/84/15/563208415.db2.gz VVMCHTKUHYXNNY-UHFFFAOYSA-N 0 0 465.601 4.598 1 0 JJAFRN CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 ZINC000058608748 563208486 /nfs/dbraw/zinc/20/84/86/563208486.db2.gz AKLNTCAMXUXWIN-QMKUDKLTSA-N 0 0 452.407 4.808 1 0 JJAFRN C[S@](=O)(=NC#N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000059278283 563209015 /nfs/dbraw/zinc/20/90/15/563209015.db2.gz NMFMUVTUDVWOOC-JGCGQSQUSA-N 0 0 488.356 4.831 1 0 JJAFRN Cc1c(N2CCCC2)cccc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O ZINC000059298057 563209041 /nfs/dbraw/zinc/20/90/41/563209041.db2.gz FKUJVDDPYKTGPP-UHFFFAOYSA-N 0 0 465.903 4.756 1 0 JJAFRN C[C@]1(C(=O)NCc2ccccc2Br)CCN1Cc1ccc(-c2ccccn2)cc1 ZINC000061896424 563209788 /nfs/dbraw/zinc/20/97/88/563209788.db2.gz YPPXHEMMEXMJPQ-XMMPIXPASA-N 0 0 450.380 4.792 3 0 JJAFRN CN(C(=O)CN1CCN(c2cc(-c3cccc4oc5ccccc5c43)ncn2)CC1)c1ccccc1 ZINC000061897171 563209839 /nfs/dbraw/zinc/20/98/39/563209839.db2.gz PMXXZJRHUAUWQK-UHFFFAOYSA-N 0 0 477.568 4.828 3 0 JJAFRN C[C@@]1(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21 ZINC000061898271 563209896 /nfs/dbraw/zinc/20/98/96/563209896.db2.gz IOFPDBAIJLRZND-QFIPXVFZSA-N 0 0 482.524 4.649 3 0 JJAFRN O=C(N[C@H](c1ccccc1)c1cnccn1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000061902316 563209959 /nfs/dbraw/zinc/20/99/59/563209959.db2.gz YFCFBOQBDRFDJI-HSZRJFAPSA-N 0 0 455.389 4.901 3 0 JJAFRN COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4ccc(C(=O)NC5CC5)cc4)cn23)cc1OC ZINC000061902946 563210039 /nfs/dbraw/zinc/21/00/39/563210039.db2.gz KOKKUERBWNDANJ-UHFFFAOYSA-N 0 0 470.529 4.536 3 0 JJAFRN C[C@]1(C(=O)NCc2ccccc2Br)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000061904624 563210182 /nfs/dbraw/zinc/21/01/82/563210182.db2.gz WVKDWXYIVGFBIN-AREMUKBSSA-N 0 0 477.402 4.966 3 0 JJAFRN Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1c1cc(C(=O)Nc2ccccc2Cl)no1 ZINC000061905357 563210302 /nfs/dbraw/zinc/21/03/02/563210302.db2.gz GUCYXHDPOAKSSO-GOSISDBHSA-N 0 0 469.973 4.979 3 0 JJAFRN Cc1nc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cn2c1N(C)C(=O)CCc1ccccc1 ZINC000061906118 563210419 /nfs/dbraw/zinc/21/04/19/563210419.db2.gz ZFJUULRFDBWZQU-UHFFFAOYSA-N 0 0 479.584 4.692 3 0 JJAFRN CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCC2CCCCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000061920989 563210879 /nfs/dbraw/zinc/21/08/79/563210879.db2.gz MJKHLMAZGPHCNJ-HSZRJFAPSA-N 0 0 481.681 4.781 3 0 JJAFRN CCCCC[C@@H](OC(C)=O)C1([C@H](CCc2ccc(O)c(OC)c2)OC(=O)CNC)CCCC1 ZINC000085596867 291541480 /nfs/dbraw/zinc/54/14/80/291541480.db2.gz OTVSZUGSJRMJKZ-RPWUZVMVSA-N 0 0 463.615 4.537 1 0 biogenic,in-vitro JJAFRN COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)[C@H]2OC(C)=O ZINC000015262542 291545266 /nfs/dbraw/zinc/54/52/66/291545266.db2.gz GRHNKVUUWRVFMM-OYMPBJRDSA-N 0 0 458.507 4.549 1 0 biogenic,in-vitro JJAFRN Cc1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C)cc(O)c3C(=O)c3c(O)cc(O)cc31)c1cccc(O)c1C2=O ZINC000100822646 291549824 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ZINC000002883298 562926044 /nfs/dbraw/zinc/92/60/44/562926044.db2.gz NHTVWFOIXIARGJ-XLIONFOSSA-N 0 0 458.440 4.511 1 0 JJAFRN CCc1ccc(N(CC(=O)Nc2nc3ccc(C)cc3s2)S(=O)(=O)c2c(C)noc2C)cc1 ZINC000002929056 562926179 /nfs/dbraw/zinc/92/61/79/562926179.db2.gz WFCSHHFALWMBGQ-UHFFFAOYSA-N 0 0 484.603 4.606 3 0 aggregator JJAFRN O=C([O-])c1ccc2c(c1)[C@H](SCC[NH+]1CCN(c3ccccc3)CC1)c1ccccc1CO2 ZINC000003795055 562928336 /nfs/dbraw/zinc/92/83/36/562928336.db2.gz STPDAHXJTOUKPU-AREMUKBSSA-N 0 0 460.599 4.922 1 0 JJAFRN CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Br)cccc1Br ZINC000003815542 562928919 /nfs/dbraw/zinc/92/89/19/562928919.db2.gz BLWHUHULXVDXMZ-UHFFFAOYSA-N 0 0 494.191 4.719 1 0 JJAFRN CCCCC[C@H]1[C@H](C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)C[N@@H+]1CC(=O)N(CCCC)CCCC ZINC000003941213 562930390 /nfs/dbraw/zinc/93/03/90/562930390.db2.gz VISZBFCVBJBRBV-TVZXLZGTSA-N 0 0 474.642 4.893 1 0 JJAFRN COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C=C(OC)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O ZINC000003978232 562931342 /nfs/dbraw/zinc/93/13/42/562931342.db2.gz WJHQHAFOOMOTBJ-FRZLKBSVSA-N 0 0 484.589 4.727 3 0 in-vitro JJAFRN COCC(=O)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000004237996 562932771 /nfs/dbraw/zinc/93/27/71/562932771.db2.gz LGIQLUPFBYVLMI-UHFFFAOYSA-N 0 0 452.439 4.575 1 0 JJAFRN Cn1cccc1C(=O)N1CCC2(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000004238133 562932927 /nfs/dbraw/zinc/93/29/27/562932927.db2.gz HDNYWUOXTNUXMK-UHFFFAOYSA-N 0 0 459.434 4.801 1 0 JJAFRN O=C1CC(C[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)OCc2ccccc2)CC(=O)N1 ZINC000005539219 562934107 /nfs/dbraw/zinc/93/41/07/562934107.db2.gz WOSIQXBUXBWKIH-NSOVKSMOSA-N 0 0 487.596 4.817 1 0 JJAFRN C/C=C\[C@@H](CC(=O)NCC[C@@H]1CN(C(=O)OCc2ccccc2)c2ccccc21)CC(=O)OC ZINC000005923582 562935801 /nfs/dbraw/zinc/93/58/01/562935801.db2.gz ZDQPRVMDJROIKV-RMKXQMEHSA-N 0 0 464.562 4.579 1 0 JJAFRN O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2[C@H](C3CCCCC3)c3[nH]c4ccccc4c3C[C@@H]12 ZINC000006005212 562936201 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C[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000029548209 563106075 /nfs/dbraw/zinc/10/60/75/563106075.db2.gz MQMOPIXUVQPEKN-PUAOIOHZSA-N 0 0 482.918 4.583 1 0 JJAFRN COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1 ZINC000029571535 563107826 /nfs/dbraw/zinc/10/78/26/563107826.db2.gz PTQHMJVVVHYTAT-FCHUYYIVSA-N 0 0 453.535 4.542 1 0 JJAFRN COc1ccc(C(=O)[C@@H]2C[C@]3(CC[C@@]2(O)c2ccc(OC)cc2)CC(=O)Nc2ccccc2C3=O)cc1 ZINC000031871006 563108745 /nfs/dbraw/zinc/10/87/45/563108745.db2.gz AKNPFHIACHOPAR-SICUDWHYSA-N 0 0 499.563 4.786 1 0 JJAFRN CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)c2ccccc2C(=O)c2c(O)ccc(O)c21 ZINC000033917592 563111332 /nfs/dbraw/zinc/11/13/32/563111332.db2.gz BMMWQEJJKKYRJI-UHFFFAOYSA-N 0 0 457.482 4.592 1 0 JJAFRN O=c1c2c(Cl)cccc2nc(CSc2ncnc3[nH]cnc32)n1-c1ccccc1Cl ZINC000034244003 563112588 /nfs/dbraw/zinc/11/25/88/563112588.db2.gz NTOXKILKZRKVHC-UHFFFAOYSA-N 0 0 455.330 4.651 1 0 JJAFRN C[C@](O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F ZINC000034891742 563117390 /nfs/dbraw/zinc/11/73/90/563117390.db2.gz PRZKXLVWJJEFJH-HNNXBMFYSA-N 0 0 461.811 4.867 1 0 JJAFRN CC[C@@](O)(c1cn(Cc2ccc3c(c2)sc(C(N)=O)c3-c2ccc(F)cc2)nn1)C(F)(F)F ZINC000034986528 563117907 /nfs/dbraw/zinc/11/79/07/563117907.db2.gz PKOMUVLYYAJHID-OAQYLSRUSA-N 0 0 478.471 4.606 1 0 JJAFRN COc1ccc2c(c1-c1cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc1N)OCO2 ZINC000035000907 563118112 /nfs/dbraw/zinc/11/81/12/563118112.db2.gz ANOZYKGBQODWDK-UHFFFAOYSA-N 0 0 467.330 4.781 1 0 JJAFRN CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc3ccccc32)s1 ZINC000035921529 563121160 /nfs/dbraw/zinc/12/11/60/563121160.db2.gz SNHWMEWYAPKRQL-UHFFFAOYSA-N 0 0 464.591 4.805 1 0 in-vitro JJAFRN COc1ccc(-c2nc(NCc3ccccc3)sc2-c2ccc(S(N)(=O)=O)cc2)cc1F ZINC000036126893 563122628 /nfs/dbraw/zinc/12/26/28/563122628.db2.gz TXIDPRILKFJQCY-UHFFFAOYSA-N 0 0 469.563 4.884 1 0 JJAFRN COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC(C)C)c4)c3n2)cc(OC)c1OC ZINC000036348781 563126516 /nfs/dbraw/zinc/12/65/16/563126516.db2.gz DMVSKJYXHUGPHL-UHFFFAOYSA-N 0 0 475.549 4.576 1 0 JJAFRN CN1[C@H]2c3nc4cc5ccccc5cc4n3C[C@@H]2C[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 ZINC000036378286 563127296 /nfs/dbraw/zinc/12/72/96/563127296.db2.gz TYVJHYLGTWFVSW-OFAXGOBFSA-N 0 0 480.490 4.780 3 0 JJAFRN COc1ccc([C@]23Cc4cc(OC)c(OC)cc4[C@H](O2)c2c(=O)oc4ccccc4c2O3)cc1 ZINC000036379180 563127469 /nfs/dbraw/zinc/12/74/69/563127469.db2.gz VPTKUWKFOTWBTN-BDYUSTAISA-N 0 0 458.466 4.726 1 0 JJAFRN COc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3ncnc(N4CCc5ccccc5C4)c32)cc1 ZINC000036382406 563128069 /nfs/dbraw/zinc/12/80/69/563128069.db2.gz DOUAPOMHINZVRW-AREMUKBSSA-N 0 0 491.595 4.618 3 0 JJAFRN CCCCCCSc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 ZINC000036386533 563128915 /nfs/dbraw/zinc/12/89/15/563128915.db2.gz GBCPRYSDQNBXGR-PIXQIBFHSA-N 0 0 474.667 4.582 3 0 JJAFRN COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3cc(F)c(F)cc3C(=O)N12 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/nfs/dbraw/zinc/13/42/88/563134288.db2.gz FLNCEWAOBJCYIB-HSZRJFAPSA-N 0 0 486.378 4.967 1 0 JJAFRN O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@]12CCCO2 ZINC000039183748 563136344 /nfs/dbraw/zinc/13/63/44/563136344.db2.gz IKWGVSISVZBXEI-CMPUJJQDSA-N 0 0 490.596 4.640 1 0 JJAFRN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccccc1F ZINC000040387646 563137773 /nfs/dbraw/zinc/13/77/73/563137773.db2.gz HMQBUDRQGREUIR-UHFFFAOYSA-N 0 0 456.521 4.737 1 0 JJAFRN COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N(C)C(C)=O)CC4)cc2)CC3)cc1 ZINC000040393335 563138347 /nfs/dbraw/zinc/13/83/47/563138347.db2.gz OYEMXQYRDWOZNF-UHFFFAOYSA-N 0 0 498.505 4.570 1 0 JJAFRN O=C1N[C@@H](c2cc3ccc(Br)cc3[nH]2)CN[C@@H]1c1c[nH]c2cc(Br)ccc21 ZINC000040393341 563138411 /nfs/dbraw/zinc/13/84/11/563138411.db2.gz BQZAYRKFIKQDOM-RTBURBONSA-N 0 0 488.183 4.676 1 0 JJAFRN COc1ccccc1-n1nc(-c2cc(OC)c(OC)c(OC)c2)c2nc(-c3ccccc3)nnc21 ZINC000040412828 563140994 /nfs/dbraw/zinc/14/09/94/563140994.db2.gz HQAKFSCIEQMKLN-UHFFFAOYSA-N 0 0 469.501 4.579 1 0 JJAFRN CCCOc1c2c(c(-c3cc(OC)c(OC)c(OC)c3)c3cc4c(cc31)OCO4)C(=O)OC2 ZINC000040422575 563141995 /nfs/dbraw/zinc/14/19/95/563141995.db2.gz TWZCMUFTUAVZLQ-UHFFFAOYSA-N 0 0 452.459 4.721 1 0 JJAFRN COc1cc(Cc2nn(-c3ccc(Br)cc3)c(=O)c3ccccc32)cc(OC)c1OC ZINC000040563751 563145294 /nfs/dbraw/zinc/14/52/94/563145294.db2.gz QOYBOMWPAIUWNJ-UHFFFAOYSA-N 0 0 481.346 4.765 1 0 JJAFRN C[C@H](N[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)[C@H](O)c1ccc(O)cc1 ZINC000040575811 563146424 /nfs/dbraw/zinc/14/64/24/563146424.db2.gz PKWZGDXLAFMGMS-XIDDHNPOSA-N 0 0 464.565 4.961 1 0 JJAFRN Cc1cc(I)ccc1Nc1c(F)c(F)ccc1C(=O)NOCC1CC1 ZINC000040846027 563149168 /nfs/dbraw/zinc/14/91/68/563149168.db2.gz HGXUEXUZCRYPLV-UHFFFAOYSA-N 0 0 458.246 4.693 1 0 JJAFRN O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1 ZINC000040867283 563151293 /nfs/dbraw/zinc/15/12/93/563151293.db2.gz JMYVVZJJTRVCDC-UHFFFAOYSA-N 0 0 457.405 4.874 1 0 JJAFRN COC(=O)/C=C/c1c(/C=C/c2ccc(OC)c(OC)c2)n[nH]c1/C=C/c1ccc(OC)c(OC)c1 ZINC000040874215 563151975 /nfs/dbraw/zinc/15/19/75/563151975.db2.gz CMAQWWPQFBJGNH-SSTPNIJNSA-N 0 0 476.529 4.971 1 0 JJAFRN COc1cc(O)c2c(c1)/C=C/CC(=O)OCCCCCCCCOC(=O)CCC[C@H](C)OC2=O ZINC000040879480 563152784 /nfs/dbraw/zinc/15/27/84/563152784.db2.gz FUNHSIVETCYYGK-RDELFYGPSA-N 0 0 476.566 4.960 1 0 JJAFRN COC(=O)c1cc(/C(=C/CCN2CCOC2=O)c2cc3c(OC)noc3c(C)c2)cc(C)c1OC ZINC000040915235 563155482 /nfs/dbraw/zinc/15/54/82/563155482.db2.gz QETQHVAOQHNEDW-FBCYGCLPSA-N 0 0 480.517 4.522 1 0 JJAFRN O=C(CCCCCc1[nH]c2ccccc2c1C1=C(Br)C(=O)NC1=O)Nc1ccccc1 ZINC000040915705 563155545 /nfs/dbraw/zinc/15/55/45/563155545.db2.gz TZYUMICDXGDXDH-UHFFFAOYSA-N 0 0 480.362 4.672 1 0 JJAFRN O=C([C@@H]1CCc2c(Cl)cc(OCCc3ccc(Cl)c(Cl)c3)c(=O)n21)N1CCCC1 ZINC000040918078 563156075 /nfs/dbraw/zinc/15/60/75/563156075.db2.gz OVPWTKBNVWFLHF-SFHVURJKSA-N 0 0 455.769 4.540 1 0 JJAFRN C[N@@H+](Cc1ccc(C(=O)[O-])cc1)C[C@H]1CCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040936709 563158125 /nfs/dbraw/zinc/15/81/25/563158125.db2.gz FUUFTTHBAIVYFY-XMMPIXPASA-N 0 0 473.573 4.712 1 0 JJAFRN Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12 ZINC000040937606 563158328 /nfs/dbraw/zinc/15/83/28/563158328.db2.gz MVRNOBFRDNZTMC-UHFFFAOYSA-N 0 0 464.562 4.571 1 0 JJAFRN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)Nc2ccccc2)cc1OC ZINC000040950096 563159325 /nfs/dbraw/zinc/15/93/25/563159325.db2.gz RLFWDBHTXGQMCU-HSZRJFAPSA-N 0 0 476.573 4.502 1 0 JJAFRN C[C@@H](CN1C(=O)Cc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1 ZINC000040951624 563159662 /nfs/dbraw/zinc/15/96/62/563159662.db2.gz IHYNIBCRGJMRPB-JTSKRJEESA-N 0 0 478.568 4.812 1 0 JJAFRN Cc1ccccc1C(=O)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000042878899 563163189 /nfs/dbraw/zinc/16/31/89/563163189.db2.gz NSIIZWSPDCCCPS-UHFFFAOYSA-N 0 0 478.957 4.893 1 0 JJAFRN COc1ccc(C(=O)Nc2ccc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO ZINC000043017962 563164719 /nfs/dbraw/zinc/16/47/19/563164719.db2.gz RWLJEWOYURWKLV-UHFFFAOYSA-N 0 0 451.466 4.990 1 0 JJAFRN COc1cccnc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1 ZINC000043019465 563164914 /nfs/dbraw/zinc/16/49/14/563164914.db2.gz WIHRUDKZTYLJLT-UHFFFAOYSA-N 0 0 493.007 4.622 1 0 JJAFRN COc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4[nH]3)C[C@@H]2CCc2ccccc2)cc1 ZINC000043020289 563164928 /nfs/dbraw/zinc/16/49/28/563164928.db2.gz VOZZSJSBAWXSMW-DEOSSOPVSA-N 0 0 467.569 4.663 1 0 JJAFRN Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3COC(=O)N(C)C)c2n1 ZINC000043021840 563165049 /nfs/dbraw/zinc/16/50/49/563165049.db2.gz RNHHOFSDZDJQQZ-UHFFFAOYSA-N 0 0 465.941 4.769 1 0 JJAFRN Cc1ccc(C(=O)NC(C)(C)C)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F ZINC000043063385 563165907 /nfs/dbraw/zinc/16/59/07/563165907.db2.gz YNELBTNTUVNEMI-UHFFFAOYSA-N 0 0 465.504 4.583 1 0 JJAFRN C[C@H](Cc1ccc(F)c(F)c1)n1c(=O)c2c(ccnc2C(F)(F)F)nc1-c1ncccc1O ZINC000043066201 563166051 /nfs/dbraw/zinc/16/60/51/563166051.db2.gz RWXAPYLBICKXEU-LLVKDONJSA-N 0 0 462.378 4.660 1 0 JJAFRN COc1cc(C2=NO[C@@]3(C2)CCCN([C@@H](C)c2ccc(F)cc2)C3=O)ccc1-n1cnc(C)c1 ZINC000043207680 563168858 /nfs/dbraw/zinc/16/88/58/563168858.db2.gz YURKUJLYRADTIH-HFJWLAOPSA-N 0 0 462.525 4.575 1 0 JJAFRN CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000044416984 563172698 /nfs/dbraw/zinc/17/26/98/563172698.db2.gz FWYCPLNBQGHPTR-DSPGLNSMSA-N 0 0 462.715 4.937 1 0 JJAFRN CN(CC[NH+](C)C)Cc1ccc(-c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045209864 563179258 /nfs/dbraw/zinc/17/92/58/563179258.db2.gz UHSLVYXKYNCLLY-UHFFFAOYSA-N 0 0 474.630 4.696 1 0 JJAFRN COC(=O)c1ccc([C@@H]2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)cc1 ZINC000045254969 563182515 /nfs/dbraw/zinc/18/25/15/563182515.db2.gz IQZRAYIHGHWJCX-SJBKTWHCSA-N 0 0 490.478 4.922 1 0 JJAFRN Cc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1 ZINC000045258264 563182957 /nfs/dbraw/zinc/18/29/57/563182957.db2.gz AKWQKQSOQHKIRO-JOCHJYFZSA-N 0 0 461.953 4.949 1 0 JJAFRN CCCn1cc2c(n1)nc(NC(=O)C(c1ccccc1)c1ccccc1)n1nc(-c3ccco3)nc21 ZINC000045285927 563183880 /nfs/dbraw/zinc/18/38/80/563183880.db2.gz SPJOIESQTFYCRI-UHFFFAOYSA-N 0 0 477.528 4.915 1 0 JJAFRN CCC(CC)[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(C)cc1 ZINC000045286159 563183957 /nfs/dbraw/zinc/18/39/57/563183957.db2.gz NVQNJSPXJGQSLA-LJQANCHMSA-N 0 0 453.033 4.806 1 0 JJAFRN CN(c1ccc(NC(=O)Cc2cccnc2)cc1OCc1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000045287934 563184297 /nfs/dbraw/zinc/18/42/97/563184297.db2.gz KVQCBBHJVMDARV-UHFFFAOYSA-N 0 0 494.400 4.544 1 0 JJAFRN COC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H](C1CC1)c1c[nH]nc1-2 ZINC000045317232 563187547 /nfs/dbraw/zinc/18/75/47/563187547.db2.gz XJPBEJFYDYEHBO-FQEVSTJZSA-N 0 0 477.464 4.542 1 0 JJAFRN C[C@H](O)c1ccc2c(c1)nc(N(C)C)nc2NCc1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000045320515 563188040 /nfs/dbraw/zinc/18/80/40/563188040.db2.gz DXXURDUATOXHTG-INIZCTEOSA-N 0 0 459.525 4.753 1 0 JJAFRN CC(C)(C)OC(=O)CCN1C(=O)CS[C@@H]1c1cnccc1-c1ccc(Br)cc1 ZINC000045337124 563190404 /nfs/dbraw/zinc/19/04/04/563190404.db2.gz OTTPOVGIMTUOJV-HXUWFJFHSA-N 0 0 463.397 4.817 1 0 JJAFRN Cc1ccc(CNC(=O)CCC(=O)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000045339613 563191133 /nfs/dbraw/zinc/19/11/33/563191133.db2.gz BKVRIWJITMTRPZ-GDLZYMKVSA-N 0 0 490.047 4.979 1 0 JJAFRN C[C@@H](ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](O)Nc1ccc(Cl)cc1 ZINC000045340053 563191226 /nfs/dbraw/zinc/19/12/26/563191226.db2.gz GINJNLXGJIKTDY-RFAUZJTJSA-N 0 0 456.770 4.858 1 0 JJAFRN Cc1ccncc1NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC(N)=O ZINC000045348057 563191398 /nfs/dbraw/zinc/19/13/98/563191398.db2.gz RXEGFAKFIYJRJK-UHFFFAOYSA-N 0 0 480.355 4.830 1 0 JJAFRN COc1cc(NC(=O)C(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)cc(OC)c1OC ZINC000045348365 563191503 /nfs/dbraw/zinc/19/15/03/563191503.db2.gz NLSKMXPJPURXOR-UHFFFAOYSA-N 0 0 462.477 4.676 1 0 JJAFRN O=C(c1ccccc1)N(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2ccc3c(c2C1)C(=O)NC3 ZINC000045349286 563191580 /nfs/dbraw/zinc/19/15/80/563191580.db2.gz DSNDRFNBUJSXEM-JOCHJYFZSA-N 0 0 483.543 4.629 1 0 JJAFRN COc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1 ZINC000045350773 563191780 /nfs/dbraw/zinc/19/17/80/563191780.db2.gz DFMWSWAMKKJZSL-UHFFFAOYSA-N 0 0 464.374 4.715 1 0 JJAFRN Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)N(C)C)c1 ZINC000049017762 563197377 /nfs/dbraw/zinc/19/73/77/563197377.db2.gz LSNZMLIZAVEKDI-UHFFFAOYSA-N 0 0 491.332 4.527 1 0 JJAFRN CC(C)(C)c1ccc(CSc2nc3cc(Cl)c(Cl)cc3n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000049020054 563197555 /nfs/dbraw/zinc/19/75/55/563197555.db2.gz MBXLIYFNDKXTLW-NCYKPQTJSA-N 0 0 497.444 4.544 1 0 JJAFRN CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@@H]2Cc1ccc(C(F)(F)F)cc1 ZINC000049032642 563198056 /nfs/dbraw/zinc/19/80/56/563198056.db2.gz WOGUJLBOIUDAQB-VWNXMTODSA-N 0 0 470.539 4.859 1 0 JJAFRN CCOc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(=O)NCC3CC3)cc2)cc1 ZINC000049036275 563198919 /nfs/dbraw/zinc/19/89/19/563198919.db2.gz HWRUCHWFOZUVDF-UHFFFAOYSA-N 0 0 478.614 4.616 1 0 JJAFRN COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4F)c3n2)cc(OC)c1OC ZINC000049066423 563200536 /nfs/dbraw/zinc/20/05/36/563200536.db2.gz QGHDWXGDKDWKGF-UHFFFAOYSA-N 0 0 489.547 4.961 1 0 JJAFRN C[C@H](Nc1nccc(N(CC2CCOCC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1 ZINC000049068787 563200991 /nfs/dbraw/zinc/20/09/91/563200991.db2.gz IBAMRTUVIGLWGW-IBGZPJMESA-N 0 0 458.562 4.658 1 0 JJAFRN CCOC(=O)SC1=N[C@@H](c2ccc3c(c2)CCCC3)C(=O)[C@H](c2ccc(OC)c(OC)c2)N1 ZINC000049088946 563201740 /nfs/dbraw/zinc/20/17/40/563201740.db2.gz QEUDUERPIHXUKV-VXKWHMMOSA-N 0 0 468.575 4.783 1 0 JJAFRN S=c1sc2c3nc(-c4ccco4)nn3cnc2n1-c1cccc(I)c1 ZINC000049112603 563202541 /nfs/dbraw/zinc/20/25/41/563202541.db2.gz GCWWPUIDBLGEII-UHFFFAOYSA-N 0 0 477.312 4.724 1 0 JJAFRN O=S(=O)(c1ccccc1)c1ccc(C2=NN3C(c4ccc(Br)cc4)=CS[C@@H]3N2)cc1 ZINC000049113601 563202728 /nfs/dbraw/zinc/20/27/28/563202728.db2.gz LWGPCMSKXJDSRD-JOCHJYFZSA-N 0 0 498.427 4.878 1 0 JJAFRN CO[C@H]1O[C@H](COc2ccc(C3CCCCC3)cc2)[C@@H](O)[C@H](O)[C@H]1Oc1ccc2c(c1)CCCC2 ZINC000049113488 563202732 /nfs/dbraw/zinc/20/27/32/563202732.db2.gz GMRHQUBZJSMGII-RQKPWJHBSA-N 0 0 482.617 4.533 1 0 JJAFRN COc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3o2)cc(OC)c1OC ZINC000049785734 563203835 /nfs/dbraw/zinc/20/38/35/563203835.db2.gz RGJMICFWNAVTAA-UHFFFAOYSA-N 0 0 489.528 4.737 1 0 JJAFRN FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1 ZINC000053151337 563205063 /nfs/dbraw/zinc/20/50/63/563205063.db2.gz OZJBTWVMOLMZSS-UHFFFAOYSA-N 0 0 451.521 4.608 1 0 JJAFRN Cc1cccc(N2CCN(C[C@H](O)COc3ccc(C(=O)CCc4ccccc4)cc3)CC2)c1C ZINC000053151235 563205108 /nfs/dbraw/zinc/20/51/08/563205108.db2.gz YMQPVKKJRCHZBY-MHZLTWQESA-N 0 0 472.629 4.681 1 0 JJAFRN Cc1cccc(-c2nn(C(=S)Nc3cccc(C(N)=O)c3)cc2-c2ccc3ncccc3c2)n1 ZINC000053297092 563205700 /nfs/dbraw/zinc/20/57/00/563205700.db2.gz SADOJSLMLSGBIU-UHFFFAOYSA-N 0 0 464.554 4.813 1 0 JJAFRN COc1cccc(-c2cc(-c3cn(-c4cc5ccc(O)c(C)c5oc4=O)nn3)ccc2OC)c1 ZINC000053299127 563205779 /nfs/dbraw/zinc/20/57/79/563205779.db2.gz JQYQDBQURJAPDN-UHFFFAOYSA-N 0 0 455.470 4.739 1 0 JJAFRN COc1ccccc1-c1cn(-c2ccc(O)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nn1 ZINC000053314350 563205909 /nfs/dbraw/zinc/20/59/09/563205909.db2.gz ZHAWZNLQVUBWDZ-UHFFFAOYSA-N 0 0 454.408 4.920 1 0 JJAFRN CC(C)(C)c1cccc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)c1 ZINC000058502099 563206695 /nfs/dbraw/zinc/20/66/95/563206695.db2.gz NPNGKGSEIGDQQB-UHFFFAOYSA-N 0 0 460.574 4.670 1 0 JJAFRN O=C(Nc1cccc(Oc2ccnc3[nH]c(=O)cnc23)c1)Nc1cc(C(F)(F)F)ccc1F ZINC000058575169 563207594 /nfs/dbraw/zinc/20/75/94/563207594.db2.gz KZGFFASOKAYDRI-UHFFFAOYSA-N 0 0 459.359 4.864 1 0 JJAFRN O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1nnnn1Cc1ccc(Cl)cc1 ZINC000058590450 563208019 /nfs/dbraw/zinc/20/80/19/563208019.db2.gz UZGGVASWAMSMGY-QGZVFWFLSA-N 0 0 450.852 4.763 1 0 JJAFRN Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3C)CC2)cc(-c2ccccc2)n1C ZINC000058592730 563208278 /nfs/dbraw/zinc/20/82/78/563208278.db2.gz GOUAXPYSARUMIM-UHFFFAOYSA-N 0 0 451.014 4.514 1 0 JJAFRN CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c(Cl)c1 ZINC000058598725 563208317 /nfs/dbraw/zinc/20/83/17/563208317.db2.gz PBUJJYXSAFWNJJ-CYBMUJFWSA-N 0 0 480.911 4.796 1 0 JJAFRN O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1cncc(Cl)c1)[C@@H]2c1ccccn1 ZINC000058603476 563208406 /nfs/dbraw/zinc/20/84/06/563208406.db2.gz SIXBKAIRWHVOMO-OAQYLSRUSA-N 0 0 483.906 4.810 1 0 JJAFRN C[C@H](C(=O)NCc1cnc(C(F)(F)F)cc1-c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000060328619 563209491 /nfs/dbraw/zinc/20/94/91/563209491.db2.gz RQXWKNGPUPIEJQ-AWEZNQCLSA-N 0 0 495.498 4.698 1 0 JJAFRN COc1ccc(C(=O)Nc2nc(OCC(F)(F)F)cnc2/C=C\c2ccccc2)c(OC)c1 ZINC000061902746 563209986 /nfs/dbraw/zinc/20/99/86/563209986.db2.gz IYQGNMWUIKVUON-FLIBITNWSA-N 0 0 459.424 4.858 3 0 JJAFRN COc1cccc(CNc2nc3cc(-c4cnn(Cc5ccccc5)c4)sc3c(=O)n2C)c1 ZINC000061903847 563210141 /nfs/dbraw/zinc/21/01/41/563210141.db2.gz AUHXXJNGEBDSLG-UHFFFAOYSA-N 0 0 457.559 4.528 3 0 JJAFRN O=C(NCc1ccc(F)cc1)c1cc([C@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)on1 ZINC000061904126 563210143 /nfs/dbraw/zinc/21/01/43/563210143.db2.gz MBMRLSJSJSBBFD-QFIPXVFZSA-N 0 0 457.505 4.917 3 0 JJAFRN C[C@]1(C(=O)Nc2cccc(OC(F)(F)F)c2)Cc2c(nccc2-c2ccc3c(c2)OCO3)O1 ZINC000061905026 563210283 /nfs/dbraw/zinc/21/02/83/563210283.db2.gz FOXFOOXSCJZNMC-JOCHJYFZSA-N 0 0 458.392 4.708 3 0 JJAFRN COc1ccc(NC(=O)c2ccc3nc(C)c(N(C)C(=O)CCc4ccccc4)n3c2)cc1OC ZINC000061905678 563210364 /nfs/dbraw/zinc/21/03/64/563210364.db2.gz VYELVNIVEBAPTQ-UHFFFAOYSA-N 0 0 472.545 4.508 3 0 JJAFRN COc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)c2ccccc2CCc2ccccc2)cc1OC ZINC000061906009 563210391 /nfs/dbraw/zinc/21/03/91/563210391.db2.gz BEBWRKNVIBLXBV-MUUNZHRXSA-N 0 0 458.558 4.732 3 0 JJAFRN O=C(Nc1ccc2c(c1)OCO2)c1cc([C@H]2CCCCN2C(=O)c2ccc(Cl)cc2)on1 ZINC000061906533 563210476 /nfs/dbraw/zinc/21/04/76/563210476.db2.gz XATIIGVPMBCXPE-GOSISDBHSA-N 0 0 453.882 4.676 3 0 JJAFRN CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCc2cccc3ccccc32)C(=O)N1CCC1=CCCCC1 ZINC000061920938 563210873 /nfs/dbraw/zinc/21/08/73/563210873.db2.gz XWMOPWDBFURBAV-VWLOTQADSA-N 0 0 487.644 4.947 3 0 JJAFRN CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000061921000 563210875 /nfs/dbraw/zinc/21/08/75/563210875.db2.gz FCZWXQVHIUFGJB-NRFANRHFSA-N 0 0 467.654 4.534 3 0 JJAFRN Cc1cc(C)c2c(c1)nc1n(c2=O)-c2cc3ccccc3cc2C(=O)N[C@@H]1Cc1ccc(O)cc1 ZINC000061921325 563211021 /nfs/dbraw/zinc/21/10/21/563211021.db2.gz YENQUTZFBXRVBM-XMMPIXPASA-N 0 0 461.521 4.889 3 0 JJAFRN O=c1c2cc(F)c(F)cc2nc2n1-c1cc3ccccc3cc1C(=O)N[C@H]2Cc1ccc(O)cc1 ZINC000061921324 563211024 /nfs/dbraw/zinc/21/10/24/563211024.db2.gz RFPHNPGELIDPQL-QHCPKHFHSA-N 0 0 469.447 4.550 3 0 JJAFRN O=c1c2ccc(Cl)cc2nc2n1-c1cc3ccccc3cc1C(=O)N[C@H]2Cc1ccc(O)cc1 ZINC000061921340 563211039 /nfs/dbraw/zinc/21/10/39/563211039.db2.gz NELVXEXTMSYBIM-QHCPKHFHSA-N 0 0 467.912 4.925 3 0 JJAFRN CC(C)=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)/C=C/c1ccc(O)cc1 ZINC000014827093 571725567 /nfs/dbraw/zinc/72/55/67/571725567.db2.gz JZZJEBOMWXWTEY-KVZYTMNXSA-N 0 0 490.508 4.845 1 0 endogenous,in-man JJAFRN CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165337 571760375 /nfs/dbraw/zinc/76/03/75/571760375.db2.gz QYXNIRQICOBIAE-CSLWLMPESA-N 0 0 475.563 4.572 1 0 endogenous,in-man JJAFRN CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165361 571760415 /nfs/dbraw/zinc/76/04/15/571760415.db2.gz QULMFYLWLOKODU-CSLWLMPESA-N 0 0 475.563 4.572 1 0 endogenous,in-man JJAFRN C/C=C(\C(C)C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000118937110 571847058 /nfs/dbraw/zinc/84/70/58/571847058.db2.gz GQSRIBUSVVSLSQ-YTLDIKSXSA-N 0 0 462.715 4.937 1 0 endogenous,in-man JJAFRN O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N[C@@H](c1ccccn1)C(F)(F)F ZINC000039353656 526823750 /nfs/dbraw/zinc/82/37/50/526823750.db2.gz BCBRFDLCHZDEFE-GGAORHGYSA-N 0 0 459.443 4.576 1 0 JJAFRN C/C=C(\C)C(=O)O[C@]1(C)CCC[C@@H](c2ccnc(N)c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 ZINC000085594672 560064317 /nfs/dbraw/zinc/06/43/17/560064317.db2.gz PWBNQKCWOPVTON-HVMBEFKWSA-N 0 0 460.530 4.680 1 0 biogenic,in-vitro JJAFRN COc1ccccc1Oc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1 ZINC000000591610 560178296 /nfs/dbraw/zinc/17/82/96/560178296.db2.gz GJWZEUKWBMFOAA-UHFFFAOYSA-N 0 0 452.454 4.781 1 0 in-vitro JJAFRN 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(=CC(=O)O[C@H]3c3ccoc3)[C@]12C ZINC000003978304 560192364 /nfs/dbraw/zinc/19/23/64/560192364.db2.gz MUUQATOBEVXSBH-OXDJGKSASA-N 0 0 482.573 4.561 1 0 in-vitro JJAFRN Cc1nsc(-c2ccc(N3CCN(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)nn2)n1 ZINC000000602222 562918550 /nfs/dbraw/zinc/91/85/50/562918550.db2.gz IQXFUQAKPGCXTB-UHFFFAOYSA-N 0 0 474.434 4.668 1 0 JJAFRN FC(F)(F)c1nc2c(c(NCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n1)CCCC2 ZINC000001536027 562920543 /nfs/dbraw/zinc/92/05/43/562920543.db2.gz ZBHUSXIMNLMFGT-UHFFFAOYSA-N 0 0 451.456 4.833 1 0 JJAFRN CN1CCC=C(c2nsnc2SCCCCCSc2nsnc2C2=CCCN(C)C2)C1 ZINC000001536413 562920612 /nfs/dbraw/zinc/92/06/12/562920612.db2.gz KNPRSBGYHUWXQJ-UHFFFAOYSA-N 0 0 494.781 4.882 1 0 JJAFRN CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1cc(OC)c(OC)c(OC)c1 ZINC000001856554 562923576 /nfs/dbraw/zinc/92/35/76/562923576.db2.gz FQAXSMLGALNSSS-UHFFFAOYSA-N 0 0 451.401 4.595 1 0 JJAFRN COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1F ZINC000003021738 562926529 /nfs/dbraw/zinc/92/65/29/562926529.db2.gz SFSSZFWTQALWAS-UHFFFAOYSA-N 0 0 482.455 4.584 1 0 JJAFRN CCCc1nc(C(F)(F)C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000003792195 562928209 /nfs/dbraw/zinc/92/82/09/562928209.db2.gz WBCQJEXSKJETDT-UHFFFAOYSA-N 0 0 492.452 4.877 1 0 JJAFRN CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn32)CC1 ZINC000004005045 562931846 /nfs/dbraw/zinc/93/18/46/562931846.db2.gz QEPCJCITEXINBX-UHFFFAOYSA-N 0 0 478.574 4.575 3 0 JJAFRN O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1 ZINC000004238570 562932918 /nfs/dbraw/zinc/93/29/18/562932918.db2.gz OVGDRZYYJZVFIS-GOSISDBHSA-N 0 0 452.873 4.617 1 0 JJAFRN COc1ccc(Oc2ncc3nc(-c4ccc(OC)cc4)c(=O)n(Cc4cccs4)c3n2)cc1 ZINC000004238227 562932925 /nfs/dbraw/zinc/93/29/25/562932925.db2.gz LBAKXHHDYSUDNL-UHFFFAOYSA-N 0 0 472.526 4.773 1 0 JJAFRN COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccccc3)[C@@H]3COC[C@@H]32)OCO4)cc(OC)c1O ZINC000005734245 562934704 /nfs/dbraw/zinc/93/47/04/562934704.db2.gz BMJWRZLUIIQSKY-PMWPQBSLSA-N 0 0 461.514 4.699 1 0 JJAFRN Cc1ccc(OC[C@@H]2O[C@@H](n3cnc4c3ncnc4Cl)C[C@@H]2Oc2ccc(C)cc2)cc1 ZINC000005833776 562935255 /nfs/dbraw/zinc/93/52/55/562935255.db2.gz PKEBFWDTGKVWKA-PCCBWWKXSA-N 0 0 450.926 4.911 1 0 JJAFRN C/C=C\[C@H](CC(=O)NCCc1cn(C(=O)OCc2ccccc2)c2ccccc12)CC(=O)OC ZINC000005923576 562935833 /nfs/dbraw/zinc/93/58/33/562935833.db2.gz JCHSFHOCEMWGDI-BMQXQFJCSA-N 0 0 462.546 4.630 1 0 JJAFRN COc1cccc(CC(=O)Nc2c3ccccc3oc2C(=O)N2CCN(c3ccccc3)CC2)c1 ZINC000008587682 562941207 /nfs/dbraw/zinc/94/12/07/562941207.db2.gz XYSBBHYTCJDBTB-UHFFFAOYSA-N 0 0 469.541 4.585 1 0 JJAFRN CCc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1 ZINC000008588822 562941710 /nfs/dbraw/zinc/94/17/10/562941710.db2.gz UUKIQLKZQNARDB-XMMPIXPASA-N 0 0 474.586 4.584 1 0 JJAFRN CCOc1ccc(NC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc43)C2)cc1 ZINC000008594695 562943581 /nfs/dbraw/zinc/94/35/81/562943581.db2.gz ZKEFKTVLHLONEN-FQEVSTJZSA-N 0 0 470.577 4.686 1 0 JJAFRN COc1ccc(NC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc43)C2)cc1Cl ZINC000008594763 562943672 /nfs/dbraw/zinc/94/36/72/562943672.db2.gz JDUDYHAXSWQFNP-SFHVURJKSA-N 0 0 490.995 4.949 1 0 JJAFRN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccco3)cnn2-c2ccc(F)cc2F)CC1 ZINC000008597228 562944655 /nfs/dbraw/zinc/94/46/55/562944655.db2.gz BGMOMBXDJDUGFC-UHFFFAOYSA-N 0 0 486.519 4.788 1 0 JJAFRN O=C(c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)N1CCN(c2ccccc2)CC1 ZINC000008597343 562944660 /nfs/dbraw/zinc/94/46/60/562944660.db2.gz YPSMGMMKEAMDKO-UHFFFAOYSA-N 0 0 479.385 4.523 1 0 JJAFRN COc1ccc(CNC(=O)c2ccc(NC(=O)N3C[C@@H]4CCCN4c4ccccc43)cc2)cc1 ZINC000008610246 562947480 /nfs/dbraw/zinc/94/74/80/562947480.db2.gz MGPBLDXJXDQOHD-QFIPXVFZSA-N 0 0 456.546 4.646 1 0 aggregator JJAFRN CCCc1cc2c(n1Cc1ccco1)[C@H](C)[C@@H]1CN(C(=O)c3ccccc3)[C@](C)(C(=O)OC)[C@H]21 ZINC000008628900 562948428 /nfs/dbraw/zinc/94/84/28/562948428.db2.gz WFXBEVMUNKOKLH-SSFMOWBYSA-N 0 0 460.574 4.987 1 0 JJAFRN COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N(C)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000008663874 562948751 /nfs/dbraw/zinc/94/87/51/562948751.db2.gz VIEGMAUCXWHBOZ-XMMPIXPASA-N 0 0 480.613 4.803 3 0 JJAFRN Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1 ZINC000008677525 562950720 /nfs/dbraw/zinc/95/07/20/562950720.db2.gz DYFMLSXFNUPZLS-URXFXBBRSA-N 0 0 490.608 4.662 3 0 JJAFRN CCn1cc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c(C)n1 ZINC000008684121 562952018 /nfs/dbraw/zinc/95/20/18/562952018.db2.gz SBDZZAZRMTYYQJ-HXUWFJFHSA-N 0 0 470.371 4.816 1 0 JJAFRN Cc1cc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)nn1C ZINC000008829598 562955075 /nfs/dbraw/zinc/95/50/75/562955075.db2.gz HSLSZMIILKBKJJ-RJVBPIPUSA-N 0 0 474.605 4.675 3 0 JJAFRN COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC[C@@H]32)OCO4)cc(OC)c1O ZINC000011592516 562957397 /nfs/dbraw/zinc/95/73/97/562957397.db2.gz VLPHGXXQYKICOE-WJQBNGMASA-N 0 0 479.504 4.839 1 0 JJAFRN COc1ccc(C(=O)NC[C@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)c(OC)c1OC ZINC000012031868 562958866 /nfs/dbraw/zinc/95/88/66/562958866.db2.gz UKXLFCINHCUARJ-LJQANCHMSA-N 0 0 493.531 4.763 1 0 JJAFRN Cc1ccnn1CC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1 ZINC000012078756 562959094 /nfs/dbraw/zinc/95/90/94/562959094.db2.gz RMFNQTPKYIHAKK-NRFANRHFSA-N 0 0 489.597 4.662 1 0 JJAFRN COC(=O)c1ccc(OC)c(NCc2ccc(CNc3cc(C(=O)OC)ccc3OC)cc2)c1 ZINC000012403136 562959902 /nfs/dbraw/zinc/95/99/02/562959902.db2.gz XBHUELIZXZCQEH-UHFFFAOYSA-N 0 0 464.518 4.501 1 0 JJAFRN COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1 ZINC000013025776 562961194 /nfs/dbraw/zinc/96/11/94/562961194.db2.gz QPVXGDQEVHBJSA-XMMPIXPASA-N 0 0 466.509 4.883 1 0 JJAFRN COc1ccc(CCCOC(=O)[C@H]2CCCCN2C(=O)NC23CC4CC(CC(C4)C2)C3)c(OC)c1 ZINC000013441834 562963498 /nfs/dbraw/zinc/96/34/98/562963498.db2.gz BGGHCNADTLCLJS-KJYSMBHJSA-N 0 0 484.637 4.713 1 0 JJAFRN Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(O)ccc3c2)n1 ZINC000013442889 562963723 /nfs/dbraw/zinc/96/37/23/562963723.db2.gz PRMJNNSKWYBDSB-UHFFFAOYSA-N 0 0 498.564 4.606 1 0 JJAFRN O=C(NCCCCCCNS(=O)(=O)c1cccc2ccccc21)[C@@H]1CCc2ccccc2C1 ZINC000013443337 562963790 /nfs/dbraw/zinc/96/37/90/562963790.db2.gz DJXTUUAMOANQPB-XMMPIXPASA-N 0 0 464.631 4.600 1 0 JJAFRN COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(cccc53)C(=O)N4)cc2)cc1 ZINC000013450163 562964566 /nfs/dbraw/zinc/96/45/66/562964566.db2.gz FLYFDHXKIIGVLZ-UHFFFAOYSA-N 0 0 458.539 4.883 1 0 JJAFRN c1ccc(CCCCOc2ccc(-c3nnn(CCCCCCCCc4nn[nH]n4)n3)cc2)cc1 ZINC000013452709 562964821 /nfs/dbraw/zinc/96/48/21/562964821.db2.gz IADJBVFEWPLHKG-UHFFFAOYSA-N 0 0 474.613 4.838 1 0 JJAFRN CC(C)(O)c1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1 ZINC000013490138 562969166 /nfs/dbraw/zinc/96/91/66/562969166.db2.gz OUUNDJJSMFCHDR-KRWDZBQOSA-N 0 0 466.431 4.520 1 0 JJAFRN O=c1c2c([nH]c3ccccc31)[C@@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccc(O)cc3)cn1)C2 ZINC000013491041 562969412 /nfs/dbraw/zinc/96/94/12/562969412.db2.gz ADBNJRUMOMUCOF-HHHXNRCGSA-N 0 0 474.520 4.735 1 0 JJAFRN C[C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000013520450 562970689 /nfs/dbraw/zinc/97/06/89/562970689.db2.gz MDNYRQJCZQDXBV-FOMAEQEMSA-N 0 0 496.394 4.619 1 0 JJAFRN COc1cccc2c1ncnc2N1CCN(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 ZINC000013538369 562972936 /nfs/dbraw/zinc/97/29/36/562972936.db2.gz VHARWWYISHLWGD-UHFFFAOYSA-N 0 0 455.518 4.785 1 0 JJAFRN CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OC)cc2)[C@H]1O ZINC000013553988 562973560 /nfs/dbraw/zinc/97/35/60/562973560.db2.gz WVQLVOSWPXPLRD-JWQCQUIFSA-N 0 0 474.667 4.665 1 0 JJAFRN COc1ccc(C(=O)Nc2ccc(NS(C)(=O)=O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000013557922 562974172 /nfs/dbraw/zinc/97/41/72/562974172.db2.gz YPXODUIQVHFHKI-UHFFFAOYSA-N 0 0 495.601 4.869 1 0 JJAFRN CN(C)c1nc2c(c(Br)c(Br)c(Br)c2Br)n1C ZINC000013585908 562976466 /nfs/dbraw/zinc/97/64/66/562976466.db2.gz WFQHVWNFYYLZHM-UHFFFAOYSA-N 0 0 490.819 4.689 1 0 JJAFRN CCOCCn1cc(C2CC[NH+](CCOc3ccccc3C(=O)[O-])CC2)c2ccc(F)cc21 ZINC000013586249 562976519 /nfs/dbraw/zinc/97/65/19/562976519.db2.gz BVRIYQUZSCWOSG-UHFFFAOYSA-N 0 0 454.542 4.774 1 0 JJAFRN CC(C)CCN1C(=O)N(CCC(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 ZINC000013604427 562978644 /nfs/dbraw/zinc/97/86/44/562978644.db2.gz VNWDQLNHUXTPLV-VIJSPRBVSA-N 0 0 466.666 4.761 1 0 JJAFRN CC(C)CN1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S ZINC000013642244 562980399 /nfs/dbraw/zinc/98/03/99/562980399.db2.gz CNYKBABXMRHIQQ-UHFFFAOYSA-N 0 0 482.241 4.828 1 0 JJAFRN CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2csc3ccccc32)[C@H]1CCCO ZINC000013657016 562981976 /nfs/dbraw/zinc/98/19/76/562981976.db2.gz OMEPVBRUTTTWRF-YZIHRLCOSA-N 0 0 451.588 4.967 3 0 JJAFRN CCCC[C@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O ZINC000013659544 562982017 /nfs/dbraw/zinc/98/20/17/562982017.db2.gz UXYBATDHKLDYFN-RPWUZVMVSA-N 0 0 454.575 4.979 3 0 JJAFRN CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@]21CC(c2ccc(Cl)cc2)=NO1 ZINC000013660524 562982153 /nfs/dbraw/zinc/98/21/53/562982153.db2.gz VUAOMGNBNOIQBH-XMMPIXPASA-N 0 0 473.356 4.903 3 0 JJAFRN CN1[C@H]2c3nc4cc5ccccc5cc4n3C[C@H]2C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1 ZINC000013660676 562982185 /nfs/dbraw/zinc/98/21/85/562982185.db2.gz AUBPIWKGRUIMKA-YFXJRYMSSA-N 0 0 464.491 4.900 3 0 JJAFRN COc1ccc([C@@H](CC(=O)N2CCC[C@H](C)C2)c2c(OC)cc(OC)c3ccc(=O)oc32)cc1 ZINC000013661474 562982324 /nfs/dbraw/zinc/98/23/24/562982324.db2.gz VGRDVRJLUBZFNR-LAUBAEHRSA-N 0 0 465.546 4.599 3 0 JJAFRN CCCn1c2cc(-c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)[nH]c2c(=O)n(CCC)c1=O ZINC000013678690 562983819 /nfs/dbraw/zinc/98/38/19/562983819.db2.gz VTUNZFFCWJBTMW-UHFFFAOYSA-N 0 0 494.979 4.649 1 0 JJAFRN CC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1 ZINC000013685991 562984388 /nfs/dbraw/zinc/98/43/88/562984388.db2.gz ZHBOQUMPNGYASG-UHFFFAOYSA-N 0 0 453.546 4.840 1 0 JJAFRN COc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@@H](CCC2CCCCC2)C(=O)OC(C)C)c1 ZINC000013729607 562985145 /nfs/dbraw/zinc/98/51/45/562985145.db2.gz XCKUIZXKDRXJRA-DQEYMECFSA-N 0 0 486.653 4.529 1 0 JJAFRN CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@H](c3cccnc3)N2)c2ccc(-c3ccc(F)cc3)cc21 ZINC000013737547 562986193 /nfs/dbraw/zinc/98/61/93/562986193.db2.gz QSDTUZPBWKSIKQ-WIOPSUGQSA-N 0 0 474.561 4.959 1 0 JJAFRN COc1ccccc1N1CCN(Cc2ccc(CN(C(=O)C3CCCCC3)C(C)C)n2C)CC1 ZINC000013743835 562987752 /nfs/dbraw/zinc/98/77/52/562987752.db2.gz UEDDZPVNPJCYEH-UHFFFAOYSA-N 0 0 466.670 4.673 1 0 JJAFRN Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(F)c23)cc1 ZINC000013776635 562990943 /nfs/dbraw/zinc/99/09/43/562990943.db2.gz UUBPYGSOQDUUAD-UHFFFAOYSA-N 0 0 455.493 4.643 1 0 JJAFRN COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4ccccc43)cc1)cn2C(=O)N(C)C ZINC000013776692 562990968 /nfs/dbraw/zinc/99/09/68/562990968.db2.gz GIZVGESTSUJUKL-UHFFFAOYSA-N 0 0 494.551 4.895 1 0 JJAFRN COC(=O)c1c(=O)c2ccccc2oc1-c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000013820372 562997340 /nfs/dbraw/zinc/99/73/40/562997340.db2.gz CKWMQEFCANUOOZ-UHFFFAOYSA-N 0 0 489.480 4.525 1 0 JJAFRN CCCCc1nnc(C(=O)N(C)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013825688 562998443 /nfs/dbraw/zinc/99/84/43/562998443.db2.gz TVKRFZVFMKCOQG-UHFFFAOYSA-N 0 0 492.587 4.793 1 0 JJAFRN COC(=O)c1c(-n2c(C)ccc2C)nc(C2CC2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832374 562999767 /nfs/dbraw/zinc/99/97/67/562999767.db2.gz JOOXQHDQFYEAHU-UHFFFAOYSA-N 0 0 493.571 4.850 1 0 JJAFRN CC(C)n1cnc2c1nc(I)nc2NCc1ccccc1C(F)(F)F ZINC000013834622 563001088 /nfs/dbraw/zinc/00/10/88/563001088.db2.gz HGDGXFNZTYCQEC-UHFFFAOYSA-N 0 0 461.229 4.643 1 0 JJAFRN COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCCc1ccncc1 ZINC000013860476 563002213 /nfs/dbraw/zinc/00/22/13/563002213.db2.gz UCVRBCJUBLXBOT-QHCPKHFHSA-N 0 0 478.955 4.909 1 0 JJAFRN CC[C@H](Nc1ncnc2nc[nH]c21)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1 ZINC000013986650 563005333 /nfs/dbraw/zinc/00/53/33/563005333.db2.gz TWLUHIZKDUPYPV-HNNXBMFYSA-N 0 0 467.867 4.547 1 0 JJAFRN Cn1cncc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(C)c(=O)n2-c1cccc(Cl)c1 ZINC000014955734 563007540 /nfs/dbraw/zinc/00/75/40/563007540.db2.gz VIPSZHALINMHRX-RUZDIDTESA-N 0 0 479.367 4.654 1 0 JJAFRN O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000014959395 563008163 /nfs/dbraw/zinc/00/81/63/563008163.db2.gz OWZPGYIQPQJPLP-HOFKKMOUSA-N 0 0 480.052 4.755 1 0 JJAFRN CC[NH+](CC)CCCSc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964731 563008784 /nfs/dbraw/zinc/00/87/84/563008784.db2.gz YKHYJZDNBSYSKS-UHFFFAOYSA-N 0 0 476.664 4.888 1 0 JJAFRN CC[NH+](CC)C[C@H]1C[C@@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964952 563009133 /nfs/dbraw/zinc/00/91/33/563009133.db2.gz TUAIGDMLWFUGBM-XLIONFOSSA-N 0 0 474.598 4.649 1 0 JJAFRN COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cc(N)ccc4F)cc3)ccc2[nH]1 ZINC000014965508 563009199 /nfs/dbraw/zinc/00/91/99/563009199.db2.gz KOBWXOJJEJSUST-UHFFFAOYSA-N 0 0 450.430 4.899 1 0 JJAFRN O=C1N[C@@H](c2c[nH]c3cc(Br)ccc32)CN[C@@H]1c1c[nH]c2cc(Br)ccc21 ZINC000015266894 563011392 /nfs/dbraw/zinc/01/13/92/563011392.db2.gz WQWGKDGEXNWWHH-RTBURBONSA-N 0 0 488.183 4.676 1 0 JJAFRN O=C1N[C@@H](c2c[nH]c3cc(Br)ccc32)CN=C1c1c[nH]c2cc(Br)ccc21 ZINC000015266886 563011418 /nfs/dbraw/zinc/01/14/18/563011418.db2.gz LJVUNJVGWMVCQH-GOSISDBHSA-N 0 0 486.167 4.834 1 0 JJAFRN O=C1NC[C@@H](c2c[nH]c3cc(Br)ccc32)N=C1c1c[nH]c2cc(Br)ccc21 ZINC000015266918 563011457 /nfs/dbraw/zinc/01/14/57/563011457.db2.gz MYXLDFYXMNSXDR-SFHVURJKSA-N 0 0 486.167 4.834 1 0 in-vitro JJAFRN O=C(NCCOc1ccccc1)[C@@H]1Nc2ccc(C(F)(F)F)cc2[C@H]2c3ccccc3C[C@@H]21 ZINC000015952413 563012600 /nfs/dbraw/zinc/01/26/00/563012600.db2.gz MQLFFMWHYLYPGO-QPTUXGOLSA-N 0 0 452.476 4.999 3 0 JJAFRN COc1cc2ncn(-c3cc(O[C@@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC ZINC000016052681 563012882 /nfs/dbraw/zinc/01/28/82/563012882.db2.gz UHCHLTQBLNUYRT-LBPRGKRZSA-N 0 0 457.939 4.997 1 0 JJAFRN O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1CCc2c3ccccc3[nH]c2[C@H]1c1cccnc1 ZINC000017196156 563013658 /nfs/dbraw/zinc/01/36/58/563013658.db2.gz SYPKBQIMDNYPFL-MUUNZHRXSA-N 0 0 486.019 4.513 1 0 JJAFRN COc1ccc([C@H]2C=CCN(C(=O)C3CCCC3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018036810 563014403 /nfs/dbraw/zinc/01/44/03/563014403.db2.gz VBNRORNFCCVSQY-UQBPGWFLSA-N 0 0 450.554 4.881 3 0 JJAFRN 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ZINC000025765357 563020582 /nfs/dbraw/zinc/02/05/82/563020582.db2.gz ONERTNYDCLDHHG-UHFFFAOYSA-N 0 0 465.553 4.510 3 0 JJAFRN CCC(=O)c1cc(OCCCC(C)(C)C(=O)OC)ccc1OCCCC(C)(C)C(=O)OC ZINC000025977530 563020875 /nfs/dbraw/zinc/02/08/75/563020875.db2.gz QOPRDXVVBBTZGN-UHFFFAOYSA-N 0 0 450.572 4.996 1 0 JJAFRN O[C@@](Cn1cncn1)(c1ccc(Cl)cc1Cl)[C@](O)(c1cccs1)c1ccc(F)cc1 ZINC000026009177 563021688 /nfs/dbraw/zinc/02/16/88/563021688.db2.gz QCCVNGXNPDINLL-LEWJYISDSA-N 0 0 464.349 4.609 1 0 JJAFRN CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCCc1c[nH]c2ccccc12 ZINC000026143957 563022226 /nfs/dbraw/zinc/02/22/26/563022226.db2.gz TZVYVTJQPZXCJJ-VWLOTQADSA-N 0 0 460.578 4.692 1 0 JJAFRN CCOC(=O)C1=C(COCc2nnc(C)o2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000026477271 563028135 /nfs/dbraw/zinc/02/81/35/563028135.db2.gz UTPJBTMIRVBASG-LOFJQREMSA-N 0 0 496.347 4.693 1 0 JJAFRN O=C1O/C(=C\Cn2cnc3c2ncnc3Cl)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000026580054 563031408 /nfs/dbraw/zinc/03/14/08/563031408.db2.gz BNTDVKJVAVGLNP-ODLFYWEKSA-N 0 0 474.904 4.566 1 0 JJAFRN CC(C)(C)C(=O)NCc1ccc(NC(=O)N(C[C@@H](O)c2ccc(F)c(F)c2)C2CCC2)cc1 ZINC000026639060 563031513 /nfs/dbraw/zinc/03/15/13/563031513.db2.gz LIFVIRORXLNJLW-JOCHJYFZSA-N 0 0 459.537 4.747 1 0 JJAFRN C/C1=C/C[C@@H](c2ccc3c(c2)nc(C)n3C)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 ZINC000026670594 563033285 /nfs/dbraw/zinc/03/32/85/563033285.db2.gz XCNNWUDJILEBEH-ZCLNNQOXSA-N 0 0 498.664 4.966 1 0 JJAFRN O=C(CNC(=O)c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000026749391 563035173 /nfs/dbraw/zinc/03/51/73/563035173.db2.gz ZDYAXBJXENTPDQ-UHFFFAOYSA-N 0 0 471.988 4.688 1 0 JJAFRN CCOP(=O)(OCC)C(C[C@@H](C(=O)OC)c1ccccc1O)P(=O)(OCC)OCC ZINC000027518960 563044603 /nfs/dbraw/zinc/04/46/03/563044603.db2.gz HEFDDFGJEJMESI-MRXNPFEDSA-N 0 0 466.404 4.897 1 0 JJAFRN CCC[C@@H]1O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1 ZINC000027550944 563046008 /nfs/dbraw/zinc/04/60/08/563046008.db2.gz FNTOZAIVEXRQPK-BLFUZNMJSA-N 0 0 472.569 4.813 1 0 JJAFRN CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 ZINC000027552777 563046097 /nfs/dbraw/zinc/04/60/97/563046097.db2.gz BWYBHULDGDXZAO-UARVFEMVSA-N 0 0 454.579 4.516 1 0 JJAFRN COc1ccc(/C=C/C(=O)O[C@@H]2CCCC[C@H]2OC(=O)/C=C\c2ccc(OC)c(OC)c2)cc1OC ZINC000027557869 563046502 /nfs/dbraw/zinc/04/65/02/563046502.db2.gz GZBHACGYBUCYHA-XHOJPECDSA-N 0 0 496.556 4.845 1 0 JJAFRN COc1ccc(/C=C/C(=O)O[C@H]2CCCC[C@H]2OC(=O)/C=C\c2ccc(OC)c(OC)c2)cc1OC ZINC000027557865 563046530 /nfs/dbraw/zinc/04/65/30/563046530.db2.gz GZBHACGYBUCYHA-KLCOCLMSSA-N 0 0 496.556 4.845 1 0 JJAFRN COc1ccc(/C=C/C(=O)O[C@@H]2CCC[C@@H](OC(=O)/C=C/c3ccc(OC)c(OC)c3)C2)cc1OC ZINC000027559101 563046661 /nfs/dbraw/zinc/04/66/61/563046661.db2.gz LWJOJAILSAAULD-ZQMZJHJLSA-N 0 0 496.556 4.845 1 0 JJAFRN Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCC3)C2=O)c1 ZINC000027618850 563047168 /nfs/dbraw/zinc/04/71/68/563047168.db2.gz YRDCVSLWPXSVMY-HHHXNRCGSA-N 0 0 480.568 4.696 1 0 JJAFRN Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)C)C2=O)c1 ZINC000027630909 563047590 /nfs/dbraw/zinc/04/75/90/563047590.db2.gz YTOIZHIOIUMYEL-SANMLTNESA-N 0 0 468.557 4.552 1 0 JJAFRN COc1oc(=O)c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccc(C)c3)ccc2c1Cl ZINC000027634006 563047712 /nfs/dbraw/zinc/04/77/12/563047712.db2.gz PDBGDVCUTIAZDP-QFIPXVFZSA-N 0 0 490.943 4.743 1 0 JJAFRN CCCCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC=O)CC2 ZINC000027645712 563048335 /nfs/dbraw/zinc/04/83/35/563048335.db2.gz FHROLVKJTGAQLL-SFHVURJKSA-N 0 0 487.574 4.502 1 0 JJAFRN CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cs1 ZINC000027714828 563050016 /nfs/dbraw/zinc/05/00/16/563050016.db2.gz XQUZETKLGCMJIF-UHFFFAOYSA-N 0 0 477.974 4.746 1 0 JJAFRN CN(C)c1ccc(-c2cc(-c3cccc(I)c3)c3c(N)ncnc3n2)cc1 ZINC000027991555 563054001 /nfs/dbraw/zinc/05/40/01/563054001.db2.gz UQCYDPSJFXTQKS-UHFFFAOYSA-N 0 0 467.314 4.612 1 0 JJAFRN O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCOCC2)cc1 ZINC000028019325 563055149 /nfs/dbraw/zinc/05/51/49/563055149.db2.gz MFXLFNUKBQSCAW-UHFFFAOYSA-N 0 0 485.371 4.725 1 0 JJAFRN CCSCCNC(=O)[C@@H](CC(C)C)SC[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000028100532 563056044 /nfs/dbraw/zinc/05/60/44/563056044.db2.gz PEWZJPCVDVJOIB-NHCUHLMSSA-N 0 0 452.686 4.805 1 0 JJAFRN C[C@H]([C@H](c1ccc2cc(OCc3ccc(OCC(=O)[O-])cc3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028128860 563057138 /nfs/dbraw/zinc/05/71/38/563057138.db2.gz BZFNUUDZCGKAST-XHCCPWGMSA-N 0 0 459.546 4.618 1 0 JJAFRN COc1ccc([C@@H](O)CN[C@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1 ZINC000028131988 563057347 /nfs/dbraw/zinc/05/73/47/563057347.db2.gz HKMINAQPDPJDOG-JDXGNMNLSA-N 0 0 464.565 4.876 1 0 JJAFRN COc1ccc(-c2nc(C(=O)N3CCCC[C@H]3CCO)sc2-c2ccc(OC)cc2)cc1 ZINC000028222254 563058008 /nfs/dbraw/zinc/05/80/08/563058008.db2.gz PZLTTZCXVKXRSW-IBGZPJMESA-N 0 0 452.576 4.871 1 0 JJAFRN CCCc1cc(OCc2ccncc2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000028249235 563058974 /nfs/dbraw/zinc/05/89/74/563058974.db2.gz XYMWBRCDSQQADZ-UHFFFAOYSA-N 0 0 478.556 4.670 1 0 JJAFRN CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(Cc3ccccc3)n(Cc3cccc(Cl)c3)c2C1=O ZINC000028265513 563059518 /nfs/dbraw/zinc/05/95/18/563059518.db2.gz VUHVMEJEWJGPLL-RTWAWAEBSA-N 0 0 459.981 4.748 1 0 JJAFRN COc1ccc2c(c1)CC[C@@H]([C@H]1CC[C@H](OC(C)=O)[C@@]1(C)CC(=O)NCCc1ccccc1)C2 ZINC000028361296 563061785 /nfs/dbraw/zinc/06/17/85/563061785.db2.gz WTABJHLFLJYJGX-ZLMHUZRLSA-N 0 0 463.618 4.897 1 0 JJAFRN CN1CCN(C(=O)c2ccccc2-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)CC1 ZINC000028374982 563062556 /nfs/dbraw/zinc/06/25/56/563062556.db2.gz IVQMDLMXSIXCRU-UHFFFAOYSA-N 0 0 452.986 4.689 1 0 JJAFRN CN(C)[C@H]1C[NH2+][C@H](C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccccc2)C1 ZINC000028461429 563064674 /nfs/dbraw/zinc/06/46/74/563064674.db2.gz MSYRPIBBKMBIGF-VWNXMTODSA-N 0 0 473.617 4.915 1 0 JJAFRN CN(C)[C@@H]1C[NH2+][C@@H](C(=O)Cn2c3ccc(C(=O)[O-])cc3c(C3CCCCC3)c2-c2ccccc2)C1 ZINC000028469332 563065272 /nfs/dbraw/zinc/06/52/72/563065272.db2.gz COCQMKQAGWBUFU-LADGPHEKSA-N 0 0 473.617 4.915 1 0 JJAFRN COc1ccc2c(c1F)CSc1c(C(F)(F)F)nn(-c3ccc(S(C)(=O)=O)cc3)c1-2 ZINC000028520857 563066264 /nfs/dbraw/zinc/06/62/64/563066264.db2.gz PLUZGTAGUPLHJY-UHFFFAOYSA-N 0 0 458.458 4.715 1 0 JJAFRN CCCCCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000028523439 563066790 /nfs/dbraw/zinc/06/67/90/563066790.db2.gz DTAIVACPEVOSOI-DJGQEPPCSA-N 0 0 488.577 4.561 1 0 JJAFRN Cc1cccc(C[C@@](O)(CC(C)(C)c2cc(F)ccc2O)C(=O)Nc2ccc3c(c2)COC3=O)c1 ZINC000028524214 563067160 /nfs/dbraw/zinc/06/71/60/563067160.db2.gz MOMZVCIJGACLFL-MUUNZHRXSA-N 0 0 477.532 4.790 1 0 JJAFRN CCC(CC)(c1ccc(NC[C@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 ZINC000028528440 563068283 /nfs/dbraw/zinc/06/82/83/563068283.db2.gz DMCUZJAZGBRFBJ-OZXSUGGESA-N 0 0 457.655 4.960 1 0 JJAFRN CC[C@H](C)c1ncc(CCC(=O)OC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028568115 563069982 /nfs/dbraw/zinc/06/99/82/563069982.db2.gz APJPJJBRRATHFI-LBPRGKRZSA-N 0 0 452.395 4.804 1 0 JJAFRN OC[C@@H]1C[C@H](Cn2cnc3c2ncnc3Cl)c2c1c(-c1ccccc1)nnc2-c1ccccc1 ZINC000028635915 563071769 /nfs/dbraw/zinc/07/17/69/563071769.db2.gz XIZUZKUUKSRENF-MOPGFXCFSA-N 0 0 468.948 4.867 1 0 JJAFRN COc1ccc(C(=O)Nc2nc3c(ncn3C(C)C)c(NCc3ccc(Cl)cc3)n2)cc1 ZINC000028642168 563072872 /nfs/dbraw/zinc/07/28/72/563072872.db2.gz MYPJEWVNJIBZCC-UHFFFAOYSA-N 0 0 450.930 4.934 1 0 JJAFRN CCOC(=O)N1CCC[C@H]2[C@H](/C=C/c3ccc(-c4cccnc4)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]21 ZINC000028712078 563076764 /nfs/dbraw/zinc/07/67/64/563076764.db2.gz MNBRHNYBTNIPJE-SQOKAJRQSA-N 0 0 461.562 4.592 1 0 JJAFRN C[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C(=O)C4CC4)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12 ZINC000028712088 563076796 /nfs/dbraw/zinc/07/67/96/563076796.db2.gz MAXXTCXGFPKCMQ-FKOGTFOSSA-N 0 0 474.576 4.973 1 0 JJAFRN CCCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000028757809 563077958 /nfs/dbraw/zinc/07/79/58/563077958.db2.gz TXYYSFJZMAWIEZ-UHFFFAOYSA-N 0 0 493.571 4.593 1 0 JJAFRN CCCCc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000028758923 563077971 /nfs/dbraw/zinc/07/79/71/563077971.db2.gz CMPDCHYBXAHIJA-UHFFFAOYSA-N 0 0 496.571 4.652 1 0 JJAFRN CC(=O)OCCO[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O ZINC000028815774 563079311 /nfs/dbraw/zinc/07/93/11/563079311.db2.gz AFDBNVDHTOEWLW-GYPWENPHSA-N 0 0 460.611 4.644 1 0 JJAFRN O=C(CCc1cccnc1F)N1CCC(NC(=O)[C@H](c2ccccc2)C2CCCCC2)CC1 ZINC000028818791 563080220 /nfs/dbraw/zinc/08/02/20/563080220.db2.gz CJZFPYIBTMCQPN-RUZDIDTESA-N 0 0 451.586 4.625 1 0 JJAFRN O=C(CCc1cccnc1F)N1CCC(NC(=O)[C@@H](c2ccccc2)C2CCCCC2)CC1 ZINC000028818794 563080227 /nfs/dbraw/zinc/08/02/27/563080227.db2.gz CJZFPYIBTMCQPN-VWLOTQADSA-N 0 0 451.586 4.625 1 0 JJAFRN COC(=O)c1cccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)c1 ZINC000028822948 563081490 /nfs/dbraw/zinc/08/14/90/563081490.db2.gz DCXNTSYCYUPHPH-UHFFFAOYSA-N 0 0 479.580 4.940 1 0 JJAFRN COc1cc(CNC(=S)N[C@H](CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)ccc1O ZINC000028881702 563084856 /nfs/dbraw/zinc/08/48/56/563084856.db2.gz OZIVKTYPDVHLIB-OAQYLSRUSA-N 0 0 472.651 4.572 1 0 JJAFRN CN(C(=O)C(C(=O)N(C)c1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1)c1ccccc1 ZINC000028951649 563087278 /nfs/dbraw/zinc/08/72/78/563087278.db2.gz VGGGQXRQSOASGH-UHFFFAOYSA-N 0 0 492.579 4.931 1 0 JJAFRN Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(N4CCCCC4=O)cc3)cc12 ZINC000029037696 563090554 /nfs/dbraw/zinc/09/05/54/563090554.db2.gz RASIDBNWCVIECX-UHFFFAOYSA-N 0 0 483.450 4.557 1 0 JJAFRN CC(C)(O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc43)c2)c[n+]1[O-] ZINC000029037764 563090642 /nfs/dbraw/zinc/09/06/42/563090642.db2.gz JFRDONMCKIEZHW-UHFFFAOYSA-N 0 0 476.598 4.709 1 0 JJAFRN Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)CCc2cccnc2)cc1 ZINC000029038991 563091010 /nfs/dbraw/zinc/09/10/10/563091010.db2.gz KZSQGUCOPQRCMU-UHFFFAOYSA-N 0 0 450.542 4.832 1 0 JJAFRN Cc1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 ZINC000029046532 563092491 /nfs/dbraw/zinc/09/24/91/563092491.db2.gz DLFRBUMBTPZCJE-UHFFFAOYSA-N 0 0 458.905 4.699 1 0 JJAFRN CCCCn1c(=O)c2ccc(Cl)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029051190 563093025 /nfs/dbraw/zinc/09/30/25/563093025.db2.gz BNYWWXJJGSMGLA-UHFFFAOYSA-N 0 0 459.941 4.547 1 0 JJAFRN O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCOCC1 ZINC000029054265 563093335 /nfs/dbraw/zinc/09/33/35/563093335.db2.gz IPGGXACUBFSSHA-UHFFFAOYSA-N 0 0 477.385 4.527 1 0 JJAFRN O=C1c2cc(Br)cc(Br)c2N(CCc2ccc(Br)cc2)C1=O ZINC000029058237 563093729 /nfs/dbraw/zinc/09/37/29/563093729.db2.gz VVMCRUKMNCLFOC-UHFFFAOYSA-N 0 0 487.973 4.746 1 0 JJAFRN CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3F)ccc2C)c(NC)n1 ZINC000029127808 563095871 /nfs/dbraw/zinc/09/58/71/563095871.db2.gz YJAHLZMTOSJPLA-UHFFFAOYSA-N 0 0 476.434 4.531 1 0 JJAFRN Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCCCO4)c32)ccc1OCc1ccccn1 ZINC000029128713 563096451 /nfs/dbraw/zinc/09/64/51/563096451.db2.gz YXSPCGHWERIFCY-UHFFFAOYSA-N 0 0 495.971 4.520 1 0 JJAFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccccc2C(F)(F)F)nc2sccn21 ZINC000029132803 563097444 /nfs/dbraw/zinc/09/74/44/563097444.db2.gz HPLQRALNMBFLCZ-UHFFFAOYSA-N 0 0 491.491 4.662 1 0 JJAFRN CCC(=O)O[C@H](c1nc2c(cccc2C(F)(F)F)c(O)c1C(=O)Nc1nccs1)C(C)C ZINC000029247589 563099456 /nfs/dbraw/zinc/09/94/56/563099456.db2.gz JVOAZZIITXPBKA-SFHVURJKSA-N 0 0 467.469 4.906 1 0 JJAFRN CCCCCCN1Cc2c(n(CC(=O)c3ccccc3)c3cc(-c4ccccc4)nn3c2=O)C1=O ZINC000029415041 563103562 /nfs/dbraw/zinc/10/35/62/563103562.db2.gz UCYFBZLXXSECOY-UHFFFAOYSA-N 0 0 468.557 4.582 1 0 JJAFRN COC(=O)CN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000029464804 563104026 /nfs/dbraw/zinc/10/40/26/563104026.db2.gz HKQKWZAMVUVBGL-VQTJNVASSA-N 0 0 477.401 4.813 1 0 JJAFRN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2cccc(OC)c21 ZINC000029470127 563104523 /nfs/dbraw/zinc/10/45/23/563104523.db2.gz NDEOQCCJODDXSF-UHFFFAOYSA-N 0 0 451.534 4.902 1 0 JJAFRN NC(=O)N1C(=O)/C(=C(/OCOC(=O)c2ccccc2)c2cccs2)c2cc(F)c(Cl)cc21 ZINC000029470318 563104548 /nfs/dbraw/zinc/10/45/48/563104548.db2.gz OWFNNNUKESHDMU-VHEBQXMUSA-N 0 0 472.881 4.665 1 0 JJAFRN COC(=O)c1ccccc1[C@@H]1c2ccc(N)cc2Oc2c(I)c(N)ccc21 ZINC000029476785 563104916 /nfs/dbraw/zinc/10/49/16/563104916.db2.gz VXSMFLODMGQAJI-GOSISDBHSA-N 0 0 472.282 4.528 1 0 JJAFRN CCOC(=O)NC(N(C)[C@@H](C(C)C)P(=O)(OCC)OCC)(C(F)(F)F)C(F)(F)F ZINC000031861860 563108680 /nfs/dbraw/zinc/10/86/80/563108680.db2.gz NICZZHNMWYKNJJ-LLVKDONJSA-N 0 0 460.352 4.733 1 0 JJAFRN CSc1ncnc2c1ncn2[C@@H]1C[C@@H](Oc2ccc(C)cc2)[C@@H](COc2ccc(C)cc2)O1 ZINC000031871764 563108734 /nfs/dbraw/zinc/10/87/34/563108734.db2.gz QHMGUPLFEKMFEK-VSKRKVRLSA-N 0 0 462.575 4.979 1 0 JJAFRN COc1ccc(C(=O)[C@@H]2C[C@@]3(CC[C@@]2(O)c2ccc(OC)cc2)CC(=O)Nc2ccccc2C3=O)cc1 ZINC000031871002 563108752 /nfs/dbraw/zinc/10/87/52/563108752.db2.gz AKNPFHIACHOPAR-QZFRTWIZSA-N 0 0 499.563 4.786 1 0 JJAFRN CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cc(Cl)cc(Cl)c2)n2nccc2N1 ZINC000034358636 563113315 /nfs/dbraw/zinc/11/33/15/563113315.db2.gz VMNSYHUFJPXNAW-HSZRJFAPSA-N 0 0 486.378 4.967 1 0 JJAFRN CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1 ZINC000034662530 563114520 /nfs/dbraw/zinc/11/45/20/563114520.db2.gz DZDUPTAFPKDCMD-UHFFFAOYSA-N 0 0 464.591 4.805 1 0 JJAFRN C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCC(=O)NC5CC5)ccc4n3)[C@H]12 ZINC000034802814 563116235 /nfs/dbraw/zinc/11/62/35/563116235.db2.gz CQYXJBJUKWMNMS-BZCWAQAFSA-N 0 0 474.601 4.909 1 0 JJAFRN COC(=O)C[C@H](c1cccc(Br)c1)[C@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 ZINC000034986304 563117905 /nfs/dbraw/zinc/11/79/05/563117905.db2.gz UMQLEJFDYNASCG-IFMALSPDSA-N 0 0 461.400 4.920 1 0 JJAFRN COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)c4c(F)cccc4F)nc3)c2cc1OC ZINC000035880608 563121069 /nfs/dbraw/zinc/12/10/69/563121069.db2.gz YNVDGNMISSEEAV-UHFFFAOYSA-N 0 0 480.427 4.679 1 0 JJAFRN COc1cccc(-c2nc(SC)nc3sc(C(=O)NCCc4ccccc4)c(N)c32)c1 ZINC000035921004 563121200 /nfs/dbraw/zinc/12/12/00/563121200.db2.gz ANFSNQLMLULUFN-UHFFFAOYSA-N 0 0 450.589 4.644 1 0 JJAFRN Cc1ccccc1S(=O)(=O)N1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21 ZINC000036089396 563122018 /nfs/dbraw/zinc/12/20/18/563122018.db2.gz NJGQJPYDIXHGGF-UHFFFAOYSA-N 0 0 481.021 4.815 1 0 JJAFRN Cc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc1 ZINC000036089381 563122051 /nfs/dbraw/zinc/12/20/51/563122051.db2.gz HMARDJDFKPIBGI-UHFFFAOYSA-N 0 0 481.021 4.815 1 0 JJAFRN CNC(=O)CN1CC[C@@H]2[C@H](C1)c1c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000036331819 563126272 /nfs/dbraw/zinc/12/62/72/563126272.db2.gz YURQMMUFTHDOOJ-YFXJRYMSSA-N 0 0 468.613 4.980 1 0 JJAFRN CN1[C@H]2c3nc4cc(Cl)c(Cl)cc4n3C[C@@H]2C[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 ZINC000036378270 563127305 /nfs/dbraw/zinc/12/73/05/563127305.db2.gz KFOFGJJUXVSXPN-YXKWSERDSA-N 0 0 499.320 4.933 3 0 JJAFRN CC(C)=CC[C@@]12C(=O)[C@]3(C(=O)c4ccccc4)C(=O)[C@@](CC=C(C)C)(C[C@@H]([C@H]3O)C1(C)C)C2=O ZINC000036381746 563127835 /nfs/dbraw/zinc/12/78/35/563127835.db2.gz PAPKGYKIUKVJKN-FNONPQFXSA-N 0 0 462.586 4.683 1 0 JJAFRN C[C@@]12C(=O)N(CCc3c[nH]c4ccccc34)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1 ZINC000036389048 563129839 /nfs/dbraw/zinc/12/98/39/563129839.db2.gz IMWCKNUUGSQACZ-CSLKCKJJSA-N 0 0 491.591 4.687 3 0 JJAFRN COc1cc(Nc2cc(-n3cc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc(OC)c1OC ZINC000036479308 563130537 /nfs/dbraw/zinc/13/05/37/563130537.db2.gz VLNRMTGHMZAMRZ-UHFFFAOYSA-N 0 0 477.561 4.809 1 0 JJAFRN CC(=O)O[C@@H](C)OC(=O)N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4O)c3O)cc2c1 ZINC000036519559 563130741 /nfs/dbraw/zinc/13/07/41/563130741.db2.gz NKYIGJKBWYANSB-OAHLLOKOSA-N 0 0 473.485 4.874 1 0 JJAFRN CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C3CCCCC3)c3ccccc32)CC1 ZINC000038147733 563131877 /nfs/dbraw/zinc/13/18/77/563131877.db2.gz KLNKJWNIWSXCQK-UHFFFAOYSA-N 0 0 452.002 4.729 1 0 JJAFRN CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@](C)(C(=O)N(C)C)c1ccccc1 ZINC000038149618 563131969 /nfs/dbraw/zinc/13/19/69/563131969.db2.gz OYDVTUOOJHLOCO-LJQANCHMSA-N 0 0 462.434 4.829 1 0 JJAFRN O=c1c2sc(-c3ccc(F)cc3)cc2ncn1-c1ccc2nc(CN3CCOCC3)ccc2c1 ZINC000038149746 563132174 /nfs/dbraw/zinc/13/21/74/563132174.db2.gz VDCOSOIAYQFECH-UHFFFAOYSA-N 0 0 472.545 4.634 1 0 JJAFRN CS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1 ZINC000038211519 563133172 /nfs/dbraw/zinc/13/31/72/563133172.db2.gz HXKDSNZJKHAINQ-UHFFFAOYSA-N 0 0 482.430 4.605 1 0 JJAFRN O=C(c1csc(-c2cccs2)n1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1 ZINC000038361880 563134050 /nfs/dbraw/zinc/13/40/50/563134050.db2.gz LGMFTNMCSDUPMN-QHCPKHFHSA-N 0 0 478.986 4.733 1 0 JJAFRN O=C1CCCN1CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 ZINC000039470893 563136833 /nfs/dbraw/zinc/13/68/33/563136833.db2.gz 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CCCCc1ccc2[nH]c(-c3cccc(OC)c3)c(C3=C(Br)C(=O)NC3=O)c2c1 ZINC000040404542 563139875 /nfs/dbraw/zinc/13/98/75/563139875.db2.gz SVAWQHDMKVZCEX-UHFFFAOYSA-N 0 0 453.336 4.949 1 0 JJAFRN CCc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc(C(N)=[NH2+])cc2)c1 ZINC000040411542 563140782 /nfs/dbraw/zinc/14/07/82/563140782.db2.gz OLFYUUPVCGARIA-UHFFFAOYSA-N 0 0 486.572 4.536 1 0 JJAFRN O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CCCC2)cc1 ZINC000040412089 563140987 /nfs/dbraw/zinc/14/09/87/563140987.db2.gz NQXNVQDFPSSMKO-LJQANCHMSA-N 0 0 466.600 4.538 1 0 JJAFRN CC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(Cc6ccccc6)c5)cc43)sc2C(=O)N1 ZINC000040425280 563143059 /nfs/dbraw/zinc/14/30/59/563143059.db2.gz FYSONCGCYHZETE-UHFFFAOYSA-N 0 0 471.586 4.650 1 0 JJAFRN CC1(C)CCC(C)(C)c2cc(CCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc21 ZINC000040429798 563143473 /nfs/dbraw/zinc/14/34/73/563143473.db2.gz KXDUTUNDKSYHNP-UHFFFAOYSA-N 0 0 460.615 4.795 1 0 JJAFRN Clc1ccc2c(c1)C(c1ccccc1)=NCc1nnc([C@H](CN3CCOCC3)c3ccccc3)n1-2 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SBKQRVOPSWSWHT-QHCPKHFHSA-N 0 0 486.378 4.967 1 0 JJAFRN CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccc(-c4cn[nH]c4)cc3)c3ccccc32)n1 ZINC000040878203 563152628 /nfs/dbraw/zinc/15/26/28/563152628.db2.gz QISYHKKQSCHVFV-UHFFFAOYSA-N 0 0 471.521 4.549 1 0 JJAFRN CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc3ccccc3c2)n2nccc2N1 ZINC000040891534 563152984 /nfs/dbraw/zinc/15/29/84/563152984.db2.gz WGFMFRDRJPIJDN-HHHXNRCGSA-N 0 0 467.548 4.813 1 0 JJAFRN COc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C)c1C ZINC000040891677 563153066 /nfs/dbraw/zinc/15/30/66/563153066.db2.gz XGQOLVMFALBHQN-UHFFFAOYSA-N 0 0 499.460 4.644 1 0 JJAFRN CCO[C@H](Cc1ccc(OCC[N@H+]2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1)C(=O)[O-] ZINC000040918203 563156177 /nfs/dbraw/zinc/15/61/77/563156177.db2.gz OKFKMKHSDAABJS-HSZRJFAPSA-N 0 0 463.496 4.906 1 0 JJAFRN CCOC(=O)CN(C)CCOc1ccc(Br)cc1NC(=O)Cc1cccc2ccccc21 ZINC000040935383 563157714 /nfs/dbraw/zinc/15/77/14/563157714.db2.gz ISHVDKJYHUPKTM-UHFFFAOYSA-N 0 0 499.405 4.657 1 0 JJAFRN CC(=O)Nc1ccc(-c2nc3cc4[nH]c(=O)c(C)nc4cc3n2CCCc2ccccc2)cc1 ZINC000040939902 563158812 /nfs/dbraw/zinc/15/88/12/563158812.db2.gz RGYJUDSQOIKHIS-UHFFFAOYSA-N 0 0 451.530 4.839 1 0 JJAFRN O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1cc(-c3ccncc3)ccc1O2 ZINC000040954031 563160370 /nfs/dbraw/zinc/16/03/70/563160370.db2.gz IQOLDUIYVMZEKG-VWNXMTODSA-N 0 0 453.542 4.814 1 0 JJAFRN O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccc(Cl)c(C(F)(F)F)c3)CC2)C(=O)N1 ZINC000040973228 563161478 /nfs/dbraw/zinc/16/14/78/563161478.db2.gz PKJUWTJQBGFMOT-QHCPKHFHSA-N 0 0 464.915 4.945 1 0 JJAFRN O=C([O-])COc1cccc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)c1 ZINC000040973779 563161590 /nfs/dbraw/zinc/16/15/90/563161590.db2.gz FDJLSGNAQXVKEL-OFVILXPXSA-N 0 0 467.949 4.776 1 0 JJAFRN COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCCO ZINC000043013618 563164319 /nfs/dbraw/zinc/16/43/19/563164319.db2.gz JDSQJXJTJADCSW-UHFFFAOYSA-N 0 0 466.481 4.775 1 0 JJAFRN 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O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)Cc4cccc(C(F)(F)F)c4)c3)c2[nH]1 ZINC000045390416 563194977 /nfs/dbraw/zinc/19/49/77/563194977.db2.gz DCQNUCICWCUOAZ-UHFFFAOYSA-N 0 0 463.437 4.609 1 0 JJAFRN O=C(OC[C@@]1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)C(c1ccccc1)c1ccccc1 ZINC000045495912 563195599 /nfs/dbraw/zinc/19/55/99/563195599.db2.gz XBTQRCPQQYYQFT-PPPZOVJASA-N 0 0 480.919 4.916 1 0 JJAFRN O=C(c1ccco1)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1cc(Cl)cc(Cl)c1 ZINC000045496506 563195681 /nfs/dbraw/zinc/19/56/81/563195681.db2.gz ZTWXPLHAUFKZRJ-UHFFFAOYSA-N 0 0 489.336 4.831 1 0 JJAFRN O=C(CC[C@]1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)N1CCOCC1 ZINC000049000038 563196986 /nfs/dbraw/zinc/19/69/86/563196986.db2.gz RPEDWPSRPWEPAU-RUZDIDTESA-N 0 0 455.986 4.545 1 0 JJAFRN C=CS(=O)(=O)C1=C[C@H](OC)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000049051196 563200009 /nfs/dbraw/zinc/20/00/09/563200009.db2.gz NPQLFHMBMXACAQ-AOYPEHQESA-N 0 0 462.567 4.809 1 0 JJAFRN 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ZINC000053243115 563205357 /nfs/dbraw/zinc/20/53/57/563205357.db2.gz KEKBJZCIAKJLAZ-UHFFFAOYSA-N 0 0 484.434 4.928 1 0 JJAFRN COc1cc([C@H]2SCC(=O)N2c2nnc(Cn3c4ccccc4c4ccccc43)o2)ccc1O ZINC000053297656 563205707 /nfs/dbraw/zinc/20/57/07/563205707.db2.gz NEVWBIADLUYBSR-XMMPIXPASA-N 0 0 472.526 4.719 1 0 JJAFRN CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000058590111 563208023 /nfs/dbraw/zinc/20/80/23/563208023.db2.gz ALBJJCQBALDOKO-JTHBVZDNSA-N 0 0 463.361 4.590 1 0 JJAFRN Cn1c(-c2ccc(NC(=O)CN3CCN(C)CC3)cc2)nc(-c2ccccc2)c1-c1ccccc1 ZINC000058602841 563208396 /nfs/dbraw/zinc/20/83/96/563208396.db2.gz IWZKMTFEOOPLLD-UHFFFAOYSA-N 0 0 465.601 4.607 1 0 JJAFRN CC(C)CN(Cc1ccc(-c2cccc(S(C)(=O)=O)c2)s1)S(=O)(=O)Cc1ccccc1 ZINC000059185327 563208879 /nfs/dbraw/zinc/20/88/79/563208879.db2.gz PDAASAKPBNZZQB-UHFFFAOYSA-N 0 0 477.673 4.807 1 0 JJAFRN COc1ccc(C(C)=O)cc1Cn1c(C)c(C(=O)NCc2ccc(C(C)C)cc2)sc1=O ZINC000061896391 563209796 /nfs/dbraw/zinc/20/97/96/563209796.db2.gz WSUAXEBVJRILIK-UHFFFAOYSA-N 0 0 452.576 4.531 3 0 JJAFRN COc1ccc(NC(=O)[C@]2(C)CCN2C(=O)c2ccccc2CCc2ccccc2)cc1OC ZINC000061906010 563210411 /nfs/dbraw/zinc/21/04/11/563210411.db2.gz BEBWRKNVIBLXBV-NDEPHWFRSA-N 0 0 458.558 4.732 3 0 JJAFRN O=C(CCCc1ccccc1)N1CCCC[C@H]1c1cc(C(=O)Nc2ccc3c(c2)OCO3)no1 ZINC000061908116 563210717 /nfs/dbraw/zinc/21/07/17/563210717.db2.gz YWTQYFPIIHMCJN-NRFANRHFSA-N 0 0 461.518 4.732 3 0 JJAFRN CCc1nc2c(OC[C@@H]3COc4ccccc4O3)cccn2c1N(C)C(=O)c1ccccc1F ZINC000061908528 563210796 /nfs/dbraw/zinc/21/07/96/563210796.db2.gz VNJPWPKTMBSTPY-KRWDZBQOSA-N 0 0 461.493 4.531 3 0 JJAFRN CC(C)=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)/C=C/c1ccc(O)cc1 ZINC000014827091 571725447 /nfs/dbraw/zinc/72/54/47/571725447.db2.gz JZZJEBOMWXWTEY-UEHIJGLXSA-N 0 0 490.508 4.845 1 0 endogenous,in-man JJAFRN CC(C)=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)/C=C/c1ccc(O)cc1 ZINC000014827094 571725558 /nfs/dbraw/zinc/72/55/58/571725558.db2.gz JZZJEBOMWXWTEY-DMXPUFHTSA-N 0 0 490.508 4.845 1 0 endogenous,in-man JJAFRN CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165336 571760192 /nfs/dbraw/zinc/76/01/92/571760192.db2.gz SVRBKLJIDJHADS-USWSLJGRSA-N 0 0 477.579 4.796 1 0 endogenous,in-man JJAFRN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165347 571760233 /nfs/dbraw/zinc/76/02/33/571760233.db2.gz MMHCCHGAKPRCIO-KOYQJJOGSA-N 0 0 499.585 4.905 1 0 endogenous,in-man JJAFRN CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165360 571760370 /nfs/dbraw/zinc/76/03/70/571760370.db2.gz DBHKHNGBVGWQJE-USWSLJGRSA-N 0 0 477.579 4.796 1 0 endogenous,in-man JJAFRN CC(C)(O)[C@@H]1[C@H]2C[C@]3(C(=O)O2)[C@@H]1[C@@H]1CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]2(C)[C@@]1(C)C[C@@H]3O ZINC000118937501 571850177 /nfs/dbraw/zinc/85/01/77/571850177.db2.gz TUGGKIJIUJBTCO-GALXHSGLSA-N 0 0 488.709 4.706 1 0 endogenous,in-man JJAFRN O=C(NC[C@H]1COc2ccccc2O1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2 ZINC000230472211 581091081 /nfs/dbraw/zinc/09/10/81/581091081.db2.gz JDJXOOKBURTXCO-IBGZPJMESA-N 0 0 480.973 4.549 1 0 in-vitro JJAFRN COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4n[nH]cc4c3)=C(C)N2)cn1 ZINC000100085538 581099362 /nfs/dbraw/zinc/09/93/62/581099362.db2.gz ZKNOJWWMOBXREH-QHCPKHFHSA-N 0 0 490.926 4.763 1 0 JJAFRN C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]2(C)[C@@H]13)CCC(=O)C5(C)C ZINC000095910110 290713364 /nfs/dbraw/zinc/71/33/64/290713364.db2.gz JFTOWADKDXNJHZ-OTEZEVKPSA-N 0 0 486.693 4.866 1 0 JJAFRN CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(CCCC(C)C)[C@H](O)CCC(C)(C)[C@H]12 ZINC000085542447 291536712 /nfs/dbraw/zinc/53/67/12/291536712.db2.gz CNBOKUGNSODLOG-RERRPQMQSA-N 0 0 464.643 4.562 1 0 biogenic,in-vitro JJAFRN COCCC[C@@H]1Oc2ccc(OC3CCCCC3)cc2[C@H](O)[C@@H]1[C@H]1COc2ccc(OC)cc2[C@H]1O ZINC000085592988 291544067 /nfs/dbraw/zinc/54/40/67/291544067.db2.gz RDSXGLAKDZVBKH-MCPFUKIPSA-N 0 0 498.616 4.986 1 0 biogenic,in-vitro JJAFRN COc1cc(CC[C@H](CC(=O)CC2(c3ccc(O)c(OC)c3)CCCC2)OC(C)=O)ccc1O ZINC000085595873 291544946 /nfs/dbraw/zinc/54/49/46/291544946.db2.gz KRQGQBMNFCTPBE-JOCHJYFZSA-N 0 0 470.562 4.841 1 0 biogenic,in-vitro JJAFRN CCOc1ccc2c(c1)[C@@H](N(CCN1CCOCC1)C(=O)Nc1ccccc1)CC(C)(C)O2 ZINC000020725642 195207434 /nfs/dbraw/zinc/20/74/34/195207434.db2.gz VLSBBKVPBWHISE-QHCPKHFHSA-N 0 0 453.583 4.554 3 0 JJAFRN C[C@]1(O)CC(=O)[C@@H](C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)Nc1ccccc1 ZINC000036550933 525301655 /nfs/dbraw/zinc/30/16/55/525301655.db2.gz JDBBACADRDJAKU-VNAWGFGGSA-N 0 0 476.960 4.657 2 0 JJAFRN COc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2Cl)cc1OC ZINC000001483706 562920052 /nfs/dbraw/zinc/92/00/52/562920052.db2.gz TZCUPVNLMLAFNI-UHFFFAOYSA-N 0 0 453.926 4.928 1 0 JJAFRN O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)COc2ccc(Cl)cc2)c2ccccc21 ZINC000001630137 562921824 /nfs/dbraw/zinc/92/18/24/562921824.db2.gz PDFJVKIAUGLZCG-UHFFFAOYSA-N 0 0 471.340 4.831 1 0 JJAFRN O=c1cc(CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2)nc2ccc(Cl)cn12 ZINC000002908855 562926022 /nfs/dbraw/zinc/92/60/22/562926022.db2.gz MLTPBXBYPUGODW-UHFFFAOYSA-N 0 0 470.938 4.540 3 0 JJAFRN Cc1c(C(=O)Nc2ccc(C)cc2C)sc2ncnc(N3CCN(c4ccccn4)CC3)c12 ZINC000002911671 562926116 /nfs/dbraw/zinc/92/61/16/562926116.db2.gz PDYXKVFRXISDCT-UHFFFAOYSA-N 0 0 458.591 4.590 3 0 JJAFRN Cc1c(C(=O)Nc2c(F)cccc2F)sc2ncnc(N3CCN(c4ccccc4)CC3)c12 ZINC000002931356 562926194 /nfs/dbraw/zinc/92/61/94/562926194.db2.gz SBKXPQYFDKENPE-UHFFFAOYSA-N 0 0 465.529 4.857 3 0 JJAFRN O=C(c1cccs1)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1ccccc1Cl ZINC000003648375 562927577 /nfs/dbraw/zinc/92/75/77/562927577.db2.gz REQRTUQAMUXWKM-UHFFFAOYSA-N 0 0 470.959 4.646 1 0 JJAFRN Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3C4=O)CC1)C(=O)OC2 ZINC000003818349 562929131 /nfs/dbraw/zinc/92/91/31/562929131.db2.gz SGRCNQIRJKNQJN-UHFFFAOYSA-N 0 0 481.552 4.766 1 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COc1ccc(C(=O)[C@@H]2C[C@@]3(CC[C@]2(O)c2ccc(OC)cc2)CC(=O)Nc2ccccc2C3=O)cc1 ZINC000005822788 562935141 /nfs/dbraw/zinc/93/51/41/562935141.db2.gz AKNPFHIACHOPAR-YDZBWFOPSA-N 0 0 499.563 4.786 1 0 JJAFRN O=c1c2ccccc2nc(-c2cc3c(cc2Cl)Sc2nccn2S3(=O)=O)n1-c1ccccc1 ZINC000005983635 562936030 /nfs/dbraw/zinc/93/60/30/562936030.db2.gz DFXHJVORRVSVOW-UHFFFAOYSA-N 0 0 492.969 4.604 1 0 JJAFRN O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2[C@H](C3CCCCC3)c3[nH]c4ccccc4c3C[C@@H]12 ZINC000006005209 562936212 /nfs/dbraw/zinc/93/62/12/562936212.db2.gz CWFHEWNGCJWWRW-CMTIAEDTSA-N 0 0 466.585 4.765 1 0 JJAFRN Cc1c(N2C(=O)/C(=C/C=C/c3ccccc3)N=C2c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000006041460 562936704 /nfs/dbraw/zinc/93/67/04/562936704.db2.gz ADKYODIILVOQSX-DWPPTZFRSA-N 0 0 460.537 4.875 1 0 JJAFRN COc1cc(Cl)c(C)cc1NC(=O)CCCN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21 ZINC000008589000 562941746 /nfs/dbraw/zinc/94/17/46/562941746.db2.gz KSGDDMUXLRORIF-HSZRJFAPSA-N 0 0 465.937 4.938 1 0 JJAFRN Cc1cccc(COC[C@@H](Cc2ccccc2)N2CCN(C(=O)c3cccc(C)c3)CCC2=O)c1 ZINC000008680193 562950784 /nfs/dbraw/zinc/95/07/84/562950784.db2.gz MVMGCJVTLQOWLI-MUUNZHRXSA-N 0 0 470.613 4.806 3 0 JJAFRN COc1ccccc1[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O ZINC000008680268 562950814 /nfs/dbraw/zinc/95/08/14/562950814.db2.gz SKSPDNQCJKPBOG-ISKFKSNPSA-N 0 0 475.932 4.704 3 0 aggregator JJAFRN CC1=C(C(=O)Nc2ccccc2)[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=S)N1 ZINC000011215125 562957257 /nfs/dbraw/zinc/95/72/57/562957257.db2.gz JPQPONNCYRZTAV-VWLOTQADSA-N 0 0 465.582 4.971 1 0 JJAFRN Cc1ccc2[nH]nc(C(=O)N3CCOc4ccc(CN5CCc6sccc6C5)cc4C3)c2c1 ZINC000012028743 562958625 /nfs/dbraw/zinc/95/86/25/562958625.db2.gz FIKYJGHDLCEQFZ-UHFFFAOYSA-N 0 0 458.587 4.526 1 0 JJAFRN CC1CCN(C(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2Cc2ccco2)CC1 ZINC000012467616 562960099 /nfs/dbraw/zinc/96/00/99/562960099.db2.gz VECXYQFVTALZOI-UHFFFAOYSA-N 0 0 462.575 4.796 1 0 JJAFRN C[C@H](NC(=O)[C@](Cc1ccccc1)(Cc1ccc(O)cn1)NC(=O)c1ccccc1)c1ccccc1 ZINC000012946783 562961054 /nfs/dbraw/zinc/96/10/54/562961054.db2.gz UMEPVGVOLFLLID-CHJDUVSTSA-N 0 0 479.580 4.619 1 0 JJAFRN CCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO ZINC000013118554 562961334 /nfs/dbraw/zinc/96/13/34/562961334.db2.gz DLFWBDYNCIRWHC-AWVRMFGXSA-N 0 0 482.621 4.843 3 0 JJAFRN COc1cc2c(cc1OC)CN(CCn1c(=O)c3cccc(C)c3nc1-c1ccc(N(C)C)cc1)CC2 ZINC000013438313 562962565 /nfs/dbraw/zinc/96/25/65/562962565.db2.gz IUZQYEOWHCJSBY-UHFFFAOYSA-N 0 0 498.627 4.513 1 0 JJAFRN COc1ccc2c(c1)c(CC(=O)N[C@H](CO)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000013441212 562963336 /nfs/dbraw/zinc/96/33/36/562963336.db2.gz HBCGELQJRSFUJZ-XMMPIXPASA-N 0 0 476.960 4.693 1 0 JJAFRN C[C@H](O)c1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013442105 562963546 /nfs/dbraw/zinc/96/35/46/562963546.db2.gz TVDZDDMXQYLRJJ-IFXJQAMLSA-N 0 0 451.416 4.951 1 0 JJAFRN Cn1cc(C2=C(c3cn(C)c4ccc(OCc5ccccc5)cc34)C(=O)NC2=O)c2ccccc21 ZINC000013447747 562964363 /nfs/dbraw/zinc/96/43/63/562964363.db2.gz VVOIKNNKVBSZJQ-UHFFFAOYSA-N 0 0 461.521 4.816 1 0 JJAFRN O=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCCCC2 ZINC000013447895 562964410 /nfs/dbraw/zinc/96/44/10/562964410.db2.gz FEOLPJRZFJQEMX-UHFFFAOYSA-N 0 0 464.560 4.647 1 0 JJAFRN CCCCN(CCCC)C(=O)C[N@@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(C)cc1 ZINC000013470123 562965302 /nfs/dbraw/zinc/96/53/02/562965302.db2.gz DOGQLFXXFWGBFW-QPVYNBJUSA-N 0 0 494.632 4.994 1 0 JJAFRN O=CN(O)[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccc1 ZINC000013471932 562965678 /nfs/dbraw/zinc/96/56/78/562965678.db2.gz GXQXFRYCUXQDFS-NRFANRHFSA-N 0 0 481.448 4.740 1 0 JJAFRN CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(Br)cc1)n1nc(-c3ccco3)nc21 ZINC000013472352 562965809 /nfs/dbraw/zinc/96/58/09/562965809.db2.gz BZTRALWFDUDZBD-UHFFFAOYSA-N 0 0 481.314 4.551 1 0 JJAFRN CCCCn1cc2c(n1)nc(NC(=O)Nc1ccc(Br)cc1)n1nc(-c3ccco3)nc21 ZINC000013472365 562965905 /nfs/dbraw/zinc/96/59/05/562965905.db2.gz BMCOYZDNAMZDPR-UHFFFAOYSA-N 0 0 495.341 4.941 1 0 JJAFRN Cc1c(C(=O)NCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 ZINC000013472853 562966094 /nfs/dbraw/zinc/96/60/94/562966094.db2.gz BKACBKGNKYLDDO-UHFFFAOYSA-N 0 0 469.166 4.639 1 0 JJAFRN CCOC(=O)c1ccc(N2N=C(c3ccc(OCC)c(OCC)c3)[C@@H]3CC=CC[C@@H]3C2=O)cc1 ZINC000013474156 562966624 /nfs/dbraw/zinc/96/66/24/562966624.db2.gz OVLZKANHBRXYRB-YADHBBJMSA-N 0 0 462.546 4.994 1 0 JJAFRN CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[nH]n2)cc1 ZINC000013493350 562970307 /nfs/dbraw/zinc/97/03/07/562970307.db2.gz BGSXMVQWABWIDQ-UHFFFAOYSA-N 0 0 479.972 4.506 1 0 JJAFRN COC(=O)CCc1[nH]c(=O)c2c3c(ccc2c1C)nc(Nc1c(Cl)cccc1Cl)n3C ZINC000013494058 562970376 /nfs/dbraw/zinc/97/03/76/562970376.db2.gz SWUOHHHVEZCVJX-UHFFFAOYSA-N 0 0 459.333 4.879 1 0 JJAFRN COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1Cl ZINC000013519258 562970728 /nfs/dbraw/zinc/97/07/28/562970728.db2.gz IHTDRAFPVZMGCQ-BEVDRBHNSA-N 0 0 476.964 4.542 1 0 JJAFRN O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1 ZINC000013534380 562972511 /nfs/dbraw/zinc/97/25/11/562972511.db2.gz IMCPEGAWOYJDMH-UHFFFAOYSA-N 0 0 463.384 4.946 1 0 JJAFRN CC(C)c1ccc(C2=NN(S(=O)(=O)c3ccc(I)cc3)CCC2)cc1 ZINC000013557093 562973843 /nfs/dbraw/zinc/97/38/43/562973843.db2.gz HADVPKFDINMWOV-UHFFFAOYSA-N 0 0 468.360 4.603 1 0 JJAFRN COc1cc(F)cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1 ZINC000013585673 562976363 /nfs/dbraw/zinc/97/63/63/562976363.db2.gz VZFWOGVRKBWPKJ-UHFFFAOYSA-N 0 0 452.507 4.670 1 0 JJAFRN COCCN(CCOC)C(=O)c1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C ZINC000013587333 562977038 /nfs/dbraw/zinc/97/70/38/562977038.db2.gz FEZGEDACNCAJHO-UHFFFAOYSA-N 0 0 452.791 4.890 1 0 JJAFRN CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2)ccn1 ZINC000013589533 562978106 /nfs/dbraw/zinc/97/81/06/562978106.db2.gz JNWMCRIBVQCVQU-UHFFFAOYSA-N 0 0 460.412 4.905 1 0 JJAFRN O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(Br)ccc2[nH]1 ZINC000013601726 562978397 /nfs/dbraw/zinc/97/83/97/562978397.db2.gz GGWPNWVQJHDYOV-JOCHJYFZSA-N 0 0 491.320 4.615 1 0 JJAFRN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CN(O)C(N)=O)cc1F ZINC000013603981 562978515 /nfs/dbraw/zinc/97/85/15/562978515.db2.gz WMMVXYDCOONKII-UHFFFAOYSA-N 0 0 453.392 4.699 1 0 JJAFRN O=S(=O)([N-]c1ccc2c(ccn2CCC[NH+]2CCCCC2)c1)c1c(Cl)nc2sccn21 ZINC000013611688 562979422 /nfs/dbraw/zinc/97/94/22/562979422.db2.gz FGBNGCFMRUCMAW-UHFFFAOYSA-N 0 0 478.043 4.681 1 0 JJAFRN Cc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2-3)CC1 ZINC000013612748 562979553 /nfs/dbraw/zinc/97/95/53/562979553.db2.gz BUYSBUFNQBIBMU-UHFFFAOYSA-N 0 0 481.552 4.766 1 0 JJAFRN O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1 ZINC000013657022 562981969 /nfs/dbraw/zinc/98/19/69/562981969.db2.gz PSPNTUAIJKUCIA-AMGIVPHBSA-N 0 0 475.589 4.715 3 0 JJAFRN COc1ccc([C@H](CC(=O)N2CCC[C@@H](C)C2)c2c(OC)cc(OC)c3ccc(=O)oc32)cc1 ZINC000013661471 562982327 /nfs/dbraw/zinc/98/23/27/562982327.db2.gz VGRDVRJLUBZFNR-UTKZUKDTSA-N 0 0 465.546 4.599 3 0 JJAFRN Cc1cccc(NC(=O)Nc2ccc(-c3c(CCC(=O)N(C)C)sc4ncnc(N)c43)cc2)c1 ZINC000013673652 562982960 /nfs/dbraw/zinc/98/29/60/562982960.db2.gz NNHRULFQQIVXMY-UHFFFAOYSA-N 0 0 474.590 4.914 1 0 JJAFRN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O ZINC000013732891 562985509 /nfs/dbraw/zinc/98/55/09/562985509.db2.gz LOQZDKLYWUACIT-NRFANRHFSA-N 0 0 452.436 4.667 1 0 JJAFRN CC(=O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1 ZINC000013738581 562986501 /nfs/dbraw/zinc/98/65/01/562986501.db2.gz XMMAYOOSKOYKKV-CUYJMHBOSA-N 0 0 477.605 4.826 1 0 JJAFRN CNC(=O)N[C@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21 ZINC000013758024 562988887 /nfs/dbraw/zinc/98/88/87/562988887.db2.gz KXQSOCFOPCOJGJ-QHCPKHFHSA-N 0 0 456.546 4.658 1 0 JJAFRN COc1ccccc1N1CCN(CCCSc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1 ZINC000013761025 562989809 /nfs/dbraw/zinc/98/98/09/562989809.db2.gz FFCAMAURCVSEJQ-UHFFFAOYSA-N 0 0 492.670 4.965 1 0 JJAFRN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](OC(=O)c1cccnc1)CC2 ZINC000013761348 562989858 /nfs/dbraw/zinc/98/98/58/562989858.db2.gz VCWMHILAEOTGBY-FQEVSTJZSA-N 0 0 479.554 4.701 1 0 JJAFRN CCCCN(CCCC)C(=O)C[N@@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCC=C1CC1 ZINC000013780889 562991966 /nfs/dbraw/zinc/99/19/66/562991966.db2.gz FBEOFKAHZVXIHK-QSEAXJEQSA-N 0 0 484.637 4.813 1 0 JJAFRN CCCCCC[C@H](NC(=O)c1ccco1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000013782759 562992724 /nfs/dbraw/zinc/99/27/24/562992724.db2.gz YUBVEMNMFILFJC-GMAHTHKFSA-N 0 0 470.610 4.665 1 0 JJAFRN CCCCCC[C@@H](NC(=O)c1ccco1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000013782758 562992730 /nfs/dbraw/zinc/99/27/30/562992730.db2.gz YUBVEMNMFILFJC-JTHBVZDNSA-N 0 0 470.610 4.665 1 0 JJAFRN CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CC[C@H](NC(=O)Nc3ccccc3)C2=O)c1 ZINC000013798709 562993581 /nfs/dbraw/zinc/99/35/81/562993581.db2.gz OHVWQUZSKDZOLZ-DEOSSOPVSA-N 0 0 485.588 4.886 1 0 JJAFRN O=C(CCCN1CCN(C(=O)c2ccccc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 ZINC000013820535 562997559 /nfs/dbraw/zinc/99/75/59/562997559.db2.gz LUVYIFHCURAHPR-NDEPHWFRSA-N 0 0 485.653 4.736 1 0 JJAFRN CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2Cc2nn[nH]n2)cc1 ZINC000013823653 562998004 /nfs/dbraw/zinc/99/80/04/562998004.db2.gz WAGISLQYWCDAKV-UHFFFAOYSA-N 0 0 450.974 4.845 1 0 JJAFRN CCCCc1nc(Cl)c(CNC(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013823704 562998093 /nfs/dbraw/zinc/99/80/93/562998093.db2.gz UCNMJTIHNOAHDY-UHFFFAOYSA-N 0 0 479.972 4.631 1 0 JJAFRN O=C(CNC(=O)C1CCCC1)O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 ZINC000013831738 562999381 /nfs/dbraw/zinc/99/93/81/562999381.db2.gz OWYCWXMVTQTHFJ-FQEVSTJZSA-N 0 0 482.886 4.888 1 0 JJAFRN CCCCc1nn(-c2ccc(CC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832643 562999855 /nfs/dbraw/zinc/99/98/55/562999855.db2.gz RXKWCSFAWJEECE-UHFFFAOYSA-N 0 0 479.588 4.834 1 0 JJAFRN CCCCc1nn(-c2ccc(Cl)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832640 562999882 /nfs/dbraw/zinc/99/98/82/562999882.db2.gz CGTCYPGDABZOCB-UHFFFAOYSA-N 0 0 485.979 4.925 1 0 JJAFRN CCCCc1nn([C@@H](C)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832698 562999978 /nfs/dbraw/zinc/99/99/78/562999978.db2.gz VDBADUIMECELIQ-FQEVSTJZSA-N 0 0 479.588 4.892 1 0 JJAFRN CCCCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1 ZINC000013832817 563000018 /nfs/dbraw/zinc/00/00/18/563000018.db2.gz AKUTWILNGFDQRK-UHFFFAOYSA-N 0 0 471.565 4.845 1 0 JJAFRN Cc1c(Br)cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn21 ZINC000013861616 563002547 /nfs/dbraw/zinc/00/25/47/563002547.db2.gz DPPBKCKPMSYJPE-UHFFFAOYSA-N 0 0 460.328 4.677 1 0 JJAFRN CCOC(=O)/C=C1\C[C@@](C)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013900750 563004352 /nfs/dbraw/zinc/00/43/52/563004352.db2.gz JBEUFWOCGLXNCS-OGDGDXASSA-N 0 0 459.550 4.519 1 0 investigational JJAFRN CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccccc1 ZINC000013979405 563005158 /nfs/dbraw/zinc/00/51/58/563005158.db2.gz KYOXLEZIYMUPQI-UHFFFAOYSA-N 0 0 499.567 4.858 1 0 JJAFRN COc1cc([C@@H]2OC=C(c3cc4cc(O)c(C(C)=O)cc4o3)C[C@H]2COC(C)=O)ccc1O ZINC000014680361 563006191 /nfs/dbraw/zinc/00/61/91/563006191.db2.gz LRCVZTUZPOPXCV-BVZFJXPGSA-N 0 0 452.459 4.737 1 0 JJAFRN Nc1nc2ccc(C(=O)c3ccccc3OC(F)(F)F)cn2c1C(=O)c1c(F)cccc1F ZINC000014945549 563006648 /nfs/dbraw/zinc/00/66/48/563006648.db2.gz QKSPSTLAHSVWOT-UHFFFAOYSA-N 0 0 461.346 4.555 1 0 JJAFRN CC[NH+](CC)[C@H](C)/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964870 563008874 /nfs/dbraw/zinc/00/88/74/563008874.db2.gz VTQLLWQJNSFYDS-KGUUONHRSA-N 0 0 456.608 4.808 1 0 JJAFRN CC[NH+](CC)C[C@@H]1C[C@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964956 563009054 /nfs/dbraw/zinc/00/90/54/563009054.db2.gz TUAIGDMLWFUGBM-FXAWDEMLSA-N 0 0 474.598 4.649 1 0 JJAFRN COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 ZINC000014969511 563009550 /nfs/dbraw/zinc/00/95/50/563009550.db2.gz ADVBFHLRMYDWJH-UHFFFAOYSA-N 0 0 484.478 4.620 1 0 JJAFRN C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCCC1 ZINC000014971884 563009811 /nfs/dbraw/zinc/00/98/11/563009811.db2.gz RICDSBLCNIHBIZ-CYFREDJKSA-N 0 0 473.633 4.999 1 0 JJAFRN CC(C)[C@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000014973367 563010042 /nfs/dbraw/zinc/01/00/42/563010042.db2.gz XXUIMTBEAXONLM-NRFANRHFSA-N 0 0 465.660 4.856 1 0 in-vitro JJAFRN CCCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)Oc4ccccc4)ccc3C)c2c1C ZINC000014974276 563010163 /nfs/dbraw/zinc/01/01/63/563010163.db2.gz MCESBFXWZOFPCE-UHFFFAOYSA-N 0 0 458.522 4.840 1 0 JJAFRN CCCNC(=O)c1ccc(N2CCC3(CC(c4ccccc4)=NO3)CC2)c(NC(=O)c2ccco2)c1 ZINC000015934877 563011951 /nfs/dbraw/zinc/01/19/51/563011951.db2.gz PKVPEEZSVNQUNO-UHFFFAOYSA-N 0 0 486.572 4.835 3 0 JJAFRN COc1ccc([C@H]2C=CCN(C(=O)Oc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018101005 563014452 /nfs/dbraw/zinc/01/44/52/563014452.db2.gz JWVXSNPKIPVSDQ-RUZDIDTESA-N 0 0 460.505 4.975 3 0 JJAFRN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@@H]2c2cnn(C)c2)c1 ZINC000018085948 563014465 /nfs/dbraw/zinc/01/44/65/563014465.db2.gz HXUQXYWKGQUQGC-UQBPGWFLSA-N 0 0 453.546 4.964 1 0 JJAFRN CCOC(=O)C[C@@H](c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1)N1CCN(C)CC1 ZINC000022936989 563019019 /nfs/dbraw/zinc/01/90/19/563019019.db2.gz PKGDQOJMIKNDOW-QHCPKHFHSA-N 0 0 495.645 4.736 1 0 JJAFRN CC(C)N1CCN(CCN2CCN([C@@H]3C[C@@H](c4ccccc4F)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940810 563019751 /nfs/dbraw/zinc/01/97/51/563019751.db2.gz ZUXJOYPLVRUXPM-AZGAKELHSA-N 0 0 485.047 4.819 1 0 JJAFRN O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@@H](CCc2ccccc2)C1 ZINC000025984522 563021070 /nfs/dbraw/zinc/02/10/70/563021070.db2.gz YKHPFCVXIGYTRM-VWLOTQADSA-N 0 0 490.604 4.761 1 0 JJAFRN COc1cccc2c1-c1ccc(NS(C)(=O)=O)c(Br)c1[C@H](c1ccccc1)O2 ZINC000026186935 563024067 /nfs/dbraw/zinc/02/40/67/563024067.db2.gz AWPVKERKWQLOEG-NRFANRHFSA-N 0 0 460.349 4.978 1 0 JJAFRN CCCCCCO[C@@H](/C=C/c1ccc(C(N)=[NH2+])cc1)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000026256539 563024635 /nfs/dbraw/zinc/02/46/35/563024635.db2.gz ZBDSYGSLLJIMMB-YYVWFHOOSA-N 0 0 471.642 4.689 1 0 JJAFRN O=c1[nH]c2ccccc2n1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026379121 563026488 /nfs/dbraw/zinc/02/64/88/563026488.db2.gz DYLJDEUIZSKBJX-WNCULLNHSA-N 0 0 474.555 4.502 1 0 JJAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000026650057 563031996 /nfs/dbraw/zinc/03/19/96/563031996.db2.gz RYFQAQHGJPGWIW-QKDODKLFSA-N 0 0 488.628 4.915 1 0 JJAFRN C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2OCC[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]2O1 ZINC000026819145 563035564 /nfs/dbraw/zinc/03/55/64/563035564.db2.gz AXTKOQUMMGAEDS-FVTPKUSBSA-N 0 0 479.683 4.561 1 0 JJAFRN CCCCC[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N12 ZINC000026950928 563037928 /nfs/dbraw/zinc/03/79/28/563037928.db2.gz NIEKLTBCTFTKSQ-ZRBLBEILSA-N 0 0 496.652 4.736 1 0 JJAFRN CCC(=O)O[C@]1(C(=O)SCCl)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000027207505 563041799 /nfs/dbraw/zinc/04/17/99/563041799.db2.gz REAOHHWVBWYRQC-YLHUGRMWSA-N 0 0 499.044 4.751 1 0 JJAFRN CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1 ZINC000027550943 563046010 /nfs/dbraw/zinc/04/60/10/563046010.db2.gz FNTOZAIVEXRQPK-LHJASFMCSA-N 0 0 472.569 4.813 1 0 JJAFRN COc1ccc(/C=C/C(=O)O[C@H]2CCCC[C@@H]2OC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC ZINC000027557145 563046538 /nfs/dbraw/zinc/04/65/38/563046538.db2.gz GZBHACGYBUCYHA-LASDWRONSA-N 0 0 496.556 4.845 1 0 JJAFRN CCCOc1c(NC(=O)NO)cc([C@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC ZINC000027720091 563050286 /nfs/dbraw/zinc/05/02/86/563050286.db2.gz MWHGHQWTNUKKLX-MSOLQXFVSA-N 0 0 476.526 4.613 1 0 JJAFRN CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000027736652 563050905 /nfs/dbraw/zinc/05/09/05/563050905.db2.gz LSHVKOSGRMQGAL-STIUTOJCSA-N 0 0 450.322 4.681 1 0 JJAFRN C[C@@H](CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21)C(F)(F)F ZINC000027900330 563053256 /nfs/dbraw/zinc/05/32/56/563053256.db2.gz DDZBRJBYGLTADL-JNTOMQICSA-N 0 0 458.517 4.738 1 0 JJAFRN CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1SCC(=O)OCC ZINC000028000075 563054302 /nfs/dbraw/zinc/05/43/02/563054302.db2.gz FSGZFSRKWFQNNZ-RWWCJPMWSA-N 0 0 468.656 4.644 1 0 JJAFRN CCCN(CC1CC1)c1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br ZINC000028108238 563056407 /nfs/dbraw/zinc/05/64/07/563056407.db2.gz UVNZUSLWWGLCFE-UHFFFAOYSA-N 0 0 472.431 4.940 1 0 JJAFRN O=C(/C=C/c1ccccc1Cl)N[C@@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl ZINC000028343578 563060555 /nfs/dbraw/zinc/06/05/55/563060555.db2.gz LYGOXBPBPCBMJH-HVHJFMEUSA-N 0 0 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ZINC000043120509 563167551 /nfs/dbraw/zinc/16/75/51/563167551.db2.gz NGSCVSATAUBCPA-UHFFFAOYSA-N 0 0 470.444 4.524 1 0 JJAFRN Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1 ZINC000043152877 563167925 /nfs/dbraw/zinc/16/79/25/563167925.db2.gz NMWIJNGJMPMFQG-IBGZPJMESA-N 0 0 466.582 4.869 1 0 in-vitro JJAFRN Cc1ccc(F)cc1S(=O)(=O)NC[C@@H](C)c1ccc(NC(=O)Nc2cccc(F)c2)cc1 ZINC000045187876 563174525 /nfs/dbraw/zinc/17/45/25/563174525.db2.gz AWBPPQDRIQVXKM-MRXNPFEDSA-N 0 0 459.518 4.999 1 0 JJAFRN COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cccc(CCN2CCC([NH+]3CCCCC3)CC2)c1 ZINC000045193616 563176753 /nfs/dbraw/zinc/17/67/53/563176753.db2.gz RMCZUCYVBQUKDC-UHFFFAOYSA-N 0 0 492.085 4.642 1 0 JJAFRN COc1ccc(-c2ccc(S(=O)(=O)[N-]c3cc4c(cc3OC(C)C)CC[NH2+]CC4)cc2)cc1 ZINC000045202009 563178455 /nfs/dbraw/zinc/17/84/55/563178455.db2.gz NHYCKHYGOKLDDD-UHFFFAOYSA-N 0 0 466.603 4.638 1 0 JJAFRN COc1cc2ncn(-c3sc(C(N)=O)cc3OCc3ccccc3C(F)(F)F)c2cc1OC ZINC000045245936 563181853 /nfs/dbraw/zinc/18/18/53/563181853.db2.gz HFUHLRYQVIPDCP-UHFFFAOYSA-N 0 0 477.464 4.801 1 0 JJAFRN Cc1ccc2c(c1)nc(N1CCOCC1)nc2NCc1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000045254441 563182426 /nfs/dbraw/zinc/18/24/26/563182426.db2.gz NBQAGLPJFGLCAC-UHFFFAOYSA-N 0 0 471.536 4.778 1 0 JJAFRN CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1Cc1ccc(O)cc1 ZINC000045283829 563183432 /nfs/dbraw/zinc/18/34/32/563183432.db2.gz WVCQUFRZHIVYGM-FQEVSTJZSA-N 0 0 454.017 4.808 1 0 JJAFRN CCC(CC)[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1Cc1ccc(O)cc1 ZINC000045283831 563183433 /nfs/dbraw/zinc/18/34/33/563183433.db2.gz WVCQUFRZHIVYGM-HXUWFJFHSA-N 0 0 454.017 4.808 1 0 JJAFRN Cc1cc(C)cc(Sc2c(I)c(=O)[nH]c(C)c2Cc2ccc[nH]2)c1 ZINC000045289960 563184792 /nfs/dbraw/zinc/18/47/92/563184792.db2.gz XQJQNTNOZNXYIM-UHFFFAOYSA-N 0 0 450.345 4.975 1 0 JJAFRN CCC(CC)[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(F)cc1 ZINC000045298697 563185155 /nfs/dbraw/zinc/18/51/55/563185155.db2.gz BXJOMCOIRNVKGH-GOSISDBHSA-N 0 0 456.996 4.636 1 0 JJAFRN CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(F)cc1 ZINC000045298695 563185164 /nfs/dbraw/zinc/18/51/64/563185164.db2.gz BXJOMCOIRNVKGH-SFHVURJKSA-N 0 0 456.996 4.636 1 0 JJAFRN COc1ccc(CCNC(=O)c2nn(-c3ccc(F)cc3F)c(-n3cccc3)c2C)cc1Cl ZINC000045299928 563185485 /nfs/dbraw/zinc/18/54/85/563185485.db2.gz TYKSWSZGCUIWSH-UHFFFAOYSA-N 0 0 470.907 4.884 1 0 JJAFRN CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3cc(C)c(C)o3)cc2)o1)C1CCCCC1 ZINC000045300630 563185599 /nfs/dbraw/zinc/18/55/99/563185599.db2.gz YFDWVURXYYMZFN-DEOSSOPVSA-N 0 0 477.561 4.833 1 0 JJAFRN Cc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)c3ccccc3C)CC2)cc1 ZINC000045301542 563185744 /nfs/dbraw/zinc/18/57/44/563185744.db2.gz SMEQPYNVMSOAAA-UHFFFAOYSA-N 0 0 488.607 4.935 1 0 JJAFRN Cc1cc(C)cc(Oc2c(I)c(=O)[nH]c(C)c2CN(C)Cc2ccco2)c1 ZINC000045301511 563185746 /nfs/dbraw/zinc/18/57/46/563185746.db2.gz CCSLPGPUIUYFBC-UHFFFAOYSA-N 0 0 478.330 4.922 1 0 JJAFRN COc1cc2nc(N(C)C)nc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1OC ZINC000045302600 563186573 /nfs/dbraw/zinc/18/65/73/563186573.db2.gz SEJYBOCEQOUEPN-UHFFFAOYSA-N 0 0 454.534 4.855 1 0 JJAFRN C[C@@H](O)c1ccc2c(c1)nc(N(C)C)nc2NCc1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000045320520 563188026 /nfs/dbraw/zinc/18/80/26/563188026.db2.gz DXXURDUATOXHTG-MRXNPFEDSA-N 0 0 459.525 4.753 1 0 JJAFRN CC[NH+]1CCN(Cc2ccc(-c3ccc([N-]S(=O)(=O)c4cccc5cccnc54)cc3)cc2)CC1 ZINC000045324785 563189237 /nfs/dbraw/zinc/18/92/37/563189237.db2.gz WQPKGHJTOHBPII-UHFFFAOYSA-N 0 0 486.641 4.840 1 0 JJAFRN O=C(CCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCc1ccc(Cl)cc1 ZINC000045335405 563190058 /nfs/dbraw/zinc/19/00/58/563190058.db2.gz CIAFLXLTWDWHDO-UHFFFAOYSA-N 0 0 452.782 4.814 1 0 JJAFRN CC(=O)Nc1c[nH]nc1NCc1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F ZINC000045338683 563190865 /nfs/dbraw/zinc/19/08/65/563190865.db2.gz CSJJIVMIGBAHCK-UHFFFAOYSA-N 0 0 458.856 4.937 1 0 JJAFRN CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(Cl)cccc43)c2)c1 ZINC000045347234 563191318 /nfs/dbraw/zinc/19/13/18/563191318.db2.gz AIOWJRXDKURKOW-UHFFFAOYSA-N 0 0 452.919 4.850 1 0 JJAFRN O=C(c1ccccc1)N(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2ccc3c(c2C1)C(=O)NC3 ZINC000045349289 563191595 /nfs/dbraw/zinc/19/15/95/563191595.db2.gz DSNDRFNBUJSXEM-QFIPXVFZSA-N 0 0 483.543 4.629 1 0 JJAFRN CC1=C([C@@H]2CCC[N@@H+](C)C2)c2cc([N-]S(=O)(=O)c3c(Cl)nc4sccn43)ccc2C1 ZINC000045352865 563192033 /nfs/dbraw/zinc/19/20/33/563192033.db2.gz QIPQTFPYMICAEG-OAHLLOKOSA-N 0 0 463.028 4.521 1 0 JJAFRN CC1=C([C@H]2CCC[N@@H+](C)C2)c2cc([N-]S(=O)(=O)c3c(Cl)nc4sccn43)ccc2C1 ZINC000045352869 563192053 /nfs/dbraw/zinc/19/20/53/563192053.db2.gz QIPQTFPYMICAEG-HNNXBMFYSA-N 0 0 463.028 4.521 1 0 JJAFRN O=C(CNC(=O)Oc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000045370982 563193677 /nfs/dbraw/zinc/19/36/77/563193677.db2.gz GKIQXUYTWFNMTA-UHFFFAOYSA-N 0 0 492.333 4.863 1 0 JJAFRN CCN(Cc1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(=O)(=O)CC)cc1)C(C)=O ZINC000045387719 563194720 /nfs/dbraw/zinc/19/47/20/563194720.db2.gz KTHKNAAVLHKTSD-UHFFFAOYSA-N 0 0 478.574 4.579 1 0 JJAFRN CN(Cc1ccc(-c2ccccn2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000045506736 563196488 /nfs/dbraw/zinc/19/64/88/563196488.db2.gz ZYRLXRXALPXHFZ-UHFFFAOYSA-N 0 0 489.579 4.535 1 0 JJAFRN O=C(Nc1cccnn1)N1CC(/C=C/Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)C1 ZINC000049018204 563197457 /nfs/dbraw/zinc/19/74/57/563197457.db2.gz RHHTZMPLSHSVIO-LZCJLJQNSA-N 0 0 455.440 4.945 1 0 JJAFRN CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(Cl)cc1 ZINC000049033134 563198091 /nfs/dbraw/zinc/19/80/91/563198091.db2.gz ULALCBUGNVGAOF-DHLKQENFSA-N 0 0 451.014 4.884 1 0 JJAFRN Cc1[nH]c(-c2ccccc2)cc1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000049033663 563198289 /nfs/dbraw/zinc/19/82/89/563198289.db2.gz RADDITPPNPJVNF-UHFFFAOYSA-N 0 0 457.405 4.849 1 0 JJAFRN COc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1 ZINC000049034033 563198417 /nfs/dbraw/zinc/19/84/17/563198417.db2.gz WGTCBXOFOSMWEQ-IBGZPJMESA-N 0 0 453.542 4.830 1 0 JJAFRN C=CS(=O)(=O)C1=C[C@@H](OC)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000049036866 563199085 /nfs/dbraw/zinc/19/90/85/563199085.db2.gz NPQLFHMBMXACAQ-RSXGOPAZSA-N 0 0 462.567 4.809 1 0 JJAFRN COc1cc(Nc2nc3cccc(-c4ccc(NS(C)(=O)=O)cc4)c3o2)cc(OC)c1OC ZINC000049037588 563199258 /nfs/dbraw/zinc/19/92/58/563199258.db2.gz JRRYENJTDMKDRR-UHFFFAOYSA-N 0 0 469.519 4.636 1 0 JJAFRN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3cc4cc(Cl)ccc4oc3=O)cc2)cc1 ZINC000049048110 563199611 /nfs/dbraw/zinc/19/96/11/563199611.db2.gz UQPDKJPLKWETQO-UHFFFAOYSA-N 0 0 453.903 4.787 1 0 JJAFRN Cc1noc(C)c1-c1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cc4c[nH]nc4c(C)c3)CC1)O2 ZINC000049066866 563200668 /nfs/dbraw/zinc/20/06/68/563200668.db2.gz NGINKMCRRVENRK-UHFFFAOYSA-N 0 0 470.529 4.783 1 0 JJAFRN CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c43)cc2)n(-c2ccccn2)n1 ZINC000049066697 563200673 /nfs/dbraw/zinc/20/06/73/563200673.db2.gz CNINRNWIQVUFEI-UHFFFAOYSA-N 0 0 484.520 4.566 1 0 JJAFRN O=C(Nc1ccncc1)Nc1ccc(-c2nc3c(ccn3CC(F)(F)F)c(N3CCOCC3)n2)cc1 ZINC000049068799 563201010 /nfs/dbraw/zinc/20/10/10/563201010.db2.gz BVHGPAUHGYTFMJ-UHFFFAOYSA-N 0 0 497.481 4.536 1 0 JJAFRN S=c1sc2c3nc(-c4ccco4)nn3cnc2n1-c1ccc(I)cc1 ZINC000049070443 563201222 /nfs/dbraw/zinc/20/12/22/563201222.db2.gz QJCMFRSKBIEYMW-UHFFFAOYSA-N 0 0 477.312 4.724 1 0 JJAFRN O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccnnc2)CC1 ZINC000049072470 563201487 /nfs/dbraw/zinc/20/14/87/563201487.db2.gz RWWNLSTZPYFLPF-UHFFFAOYSA-N 0 0 453.949 4.650 1 0 JJAFRN CC(C)(C)CC(=O)Nc1[nH]nc2nc(N3CCCCC3)c3c(c21)CCN(Cc1ccccc1)C3 ZINC000049088373 563201724 /nfs/dbraw/zinc/20/17/24/563201724.db2.gz WBNUUTHVNVJVKP-UHFFFAOYSA-N 0 0 460.626 4.881 1 0 JJAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)cc(Br)c1 ZINC000049125264 563202949 /nfs/dbraw/zinc/20/29/49/563202949.db2.gz FXGKHRNUEAYHQX-UHFFFAOYSA-N 0 0 487.188 4.573 1 0 JJAFRN Cc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3o2)ccc1C(=O)N(C)C ZINC000049792802 563203942 /nfs/dbraw/zinc/20/39/42/563203942.db2.gz CNRQOXNRQIWKIQ-UHFFFAOYSA-N 0 0 484.556 4.721 1 0 JJAFRN CS(=O)(=O)c1ccc([C@H](CC2CCOCC2)C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 ZINC000049803843 563204209 /nfs/dbraw/zinc/20/42/09/563204209.db2.gz GEPMNRBHCPMKPW-NRFANRHFSA-N 0 0 488.606 4.892 1 0 JJAFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(C(F)(F)F)cc2c(C(F)(F)F)c1C3 ZINC000053298735 563205772 /nfs/dbraw/zinc/20/57/72/563205772.db2.gz BVJAQMUZKJKTQB-OAQYLSRUSA-N 0 0 498.379 4.507 1 0 JJAFRN Cc1ccc([C@@H]2CC(c3ccc(Br)c(Br)c3)=NN2C(N)=S)cc1 ZINC000053314460 563205911 /nfs/dbraw/zinc/20/59/11/563205911.db2.gz BAGBEDITHGNDKC-INIZCTEOSA-N 0 0 453.203 4.915 1 0 JJAFRN Cc1ccc([C@H]2CC(c3ccc(Br)c(Br)c3)=NN2C(N)=S)cc1 ZINC000053314463 563205923 /nfs/dbraw/zinc/20/59/23/563205923.db2.gz BAGBEDITHGNDKC-MRXNPFEDSA-N 0 0 453.203 4.915 1 0 JJAFRN Cc1nc2ccccc2nc1CN1CCOc2ccc([C@](C)(O)COc3ccccc3)cc2C1 ZINC000055042578 563205936 /nfs/dbraw/zinc/20/59/36/563205936.db2.gz GGYDWUZQZIPLKI-MUUNZHRXSA-N 0 0 455.558 4.619 1 0 JJAFRN Cc1ccn(CC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)n1 ZINC000058506492 563206718 /nfs/dbraw/zinc/20/67/18/563206718.db2.gz RSYZKXWSKXKYNU-UHFFFAOYSA-N 0 0 485.592 4.635 1 0 JJAFRN CC(C)(C)c1cc(NC(=O)c2cccc(Oc3ccnc4[nH]c(=O)cnc34)c2)n(-c2ccccc2)n1 ZINC000058538253 563207050 /nfs/dbraw/zinc/20/70/50/563207050.db2.gz MZEGKDWULPFKHC-UHFFFAOYSA-N 0 0 480.528 4.798 1 0 JJAFRN Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)(C)C)n1C ZINC000058575226 563207582 /nfs/dbraw/zinc/20/75/82/563207582.db2.gz XXOSGQBANRFRIF-UHFFFAOYSA-N 0 0 465.469 4.880 1 0 JJAFRN Cn1cc(Cc2cccc(-c3cccc4c3OCO4)n2)c2cc(NC(=O)C(C)(C)CO)ccc21 ZINC000058591791 563208164 /nfs/dbraw/zinc/20/81/64/563208164.db2.gz ICCWLTVCIXVGMW-UHFFFAOYSA-N 0 0 457.530 4.517 1 0 JJAFRN O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)[C@H]2c1cccc[n+]1[O-] ZINC000058603033 563208376 /nfs/dbraw/zinc/20/83/76/563208376.db2.gz FTHUGDMAIPIVMA-QFIPXVFZSA-N 0 0 498.917 4.654 1 0 JJAFRN COc1cccc([C@@H]2C[C@]3(CC(C)(C)NC(=S)N3)Oc3cc(OC(C)=O)c(Cl)cc32)c1 ZINC000059790568 563209202 /nfs/dbraw/zinc/20/92/02/563209202.db2.gz MHYANEDOVYJLQT-GAJHUEQPSA-N 0 0 460.983 4.531 1 0 JJAFRN CCCCCc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000060327134 563209524 /nfs/dbraw/zinc/20/95/24/563209524.db2.gz KNCURUJQFPEJMH-CQSZACIVSA-N 0 0 489.535 4.764 1 0 JJAFRN CCc1nc2ccc(C(=O)N(C)Cc3ccco3)cn2c1N(CC)C(=O)NCCc1ccccc1 ZINC000061896595 563209812 /nfs/dbraw/zinc/20/98/12/563209812.db2.gz GPAHFONCBKUKGX-UHFFFAOYSA-N 0 0 473.577 4.541 3 0 JJAFRN O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)on1 ZINC000061904127 563210164 /nfs/dbraw/zinc/21/01/64/563210164.db2.gz MBMRLSJSJSBBFD-JOCHJYFZSA-N 0 0 457.505 4.917 3 0 JJAFRN CCc1nc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061904791 563210212 /nfs/dbraw/zinc/21/02/12/563210212.db2.gz SWGQQUXLPFRBGJ-UHFFFAOYSA-N 0 0 474.561 4.811 3 0 JJAFRN COc1cc(-c2cc(NC(C)=O)c3ncc(-c4ccc(C(C)=O)cc4)n3c2)cc(OC)c1OC ZINC000061906182 563210448 /nfs/dbraw/zinc/21/04/48/563210448.db2.gz IJLLCXVHPQZTQJ-UHFFFAOYSA-N 0 0 459.502 4.855 3 0 JJAFRN CC(=O)Nc1cccc(-c2ccnc3c2C[C@@](C)(C(=O)Nc2cccc(OC(F)(F)F)c2)O3)c1 ZINC000061906866 563210510 /nfs/dbraw/zinc/21/05/10/563210510.db2.gz DCSUMSIOHHOYGO-QHCPKHFHSA-N 0 0 471.435 4.938 3 0 JJAFRN CSc1ccc(Cn2c(C)c(C(=O)NCc3ccccc3C(F)(F)F)sc2=O)cc1 ZINC000061908825 563210819 /nfs/dbraw/zinc/21/08/19/563210819.db2.gz XUPYYRXDXPPDPG-UHFFFAOYSA-N 0 0 452.523 4.937 3 0 JJAFRN COc1cc(C2=N[C@@H](c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4n[nH]cc4c3)=C(C)N2)ccn1 ZINC000100085533 581099485 /nfs/dbraw/zinc/09/94/85/581099485.db2.gz XJEJCCXXTNIOJF-QHCPKHFHSA-N 0 0 490.926 4.763 1 0 JJAFRN CC1(C)[C@H](O)CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H](O)CC[C@@H]4C(C)(C)[C@H](O)CC[C@]34C)[C@@H](O)CC[C@@H]12 ZINC000085491031 291539674 /nfs/dbraw/zinc/53/96/74/291539674.db2.gz AGTWEFWCYVDEIC-ZQUQYYLESA-N 0 0 450.704 4.915 1 0 biogenic,in-vitro JJAFRN O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCCN1CCOCC1)Cc1cccs1 ZINC000020685768 195204791 /nfs/dbraw/zinc/20/47/91/195204791.db2.gz RQQWMKUCBIUMKW-UHFFFAOYSA-N 0 0 462.681 4.709 1 0 JJAFRN CC1=Nc2nnnn2[C@H](c2ccc(Br)cc2)C1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000034145402 520827686 /nfs/dbraw/zinc/82/76/86/520827686.db2.gz CEVUNMYPONAMJR-RDOJZNBBSA-N 0 0 474.403 4.729 1 0 JJAFRN CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc32)c(C(N)=O)c1C ZINC000004177343 521613910 /nfs/dbraw/zinc/61/39/10/521613910.db2.gz JUHVNXRGCGJCMU-UHFFFAOYSA-N 0 0 459.527 4.800 1 0 JJAFRN Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F ZINC000000594509 562918241 /nfs/dbraw/zinc/91/82/41/562918241.db2.gz PTZXMCCDZKPNFR-UHFFFAOYSA-N 0 0 462.903 4.828 1 0 JJAFRN CCOC(=O)Nc1ccc(SC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(OC)cc3)O2)cc1 ZINC000000607853 562918697 /nfs/dbraw/zinc/91/86/97/562918697.db2.gz KLEPCGBEXOCIGS-XUZZJYLKSA-N 0 0 469.563 4.521 1 0 in-man JJAFRN O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2 ZINC000001341768 562919921 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JJHALLYQHDDHOG-BLJGQIRFSA-N 0 0 499.972 4.867 1 0 JJAFRN CCOc1ccc(-n2cc(C(=O)Nc3ccc(Cl)cn3)c3cc(OC)c(OC)cc3c2=O)cc1 ZINC000003660421 562927719 /nfs/dbraw/zinc/92/77/19/562927719.db2.gz MTMLUFLNQGLOLQ-UHFFFAOYSA-N 0 0 479.920 4.707 3 0 JJAFRN CCOC(=O)/C=C1\C[C@](C)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000003786319 562927926 /nfs/dbraw/zinc/92/79/26/562927926.db2.gz JBEUFWOCGLXNCS-KPLKGUCASA-N 0 0 459.550 4.519 1 0 investigational JJAFRN O=C(c1ccncc1)N1CCC2(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000004238096 562932851 /nfs/dbraw/zinc/93/28/51/562932851.db2.gz VIQQIQFUDXHHSB-UHFFFAOYSA-N 0 0 457.418 4.857 1 0 JJAFRN Cc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccco3)[C@@H](C)C(=O)NC(C)(C)C)cc12 ZINC000004355889 562933160 /nfs/dbraw/zinc/93/31/60/562933160.db2.gz JVQJAESWJNHISG-KRWDZBQOSA-N 0 0 464.591 4.934 3 0 JJAFRN C/C=C\[C@@H](CC(=O)NCCc1cn(C(=O)OCc2ccccc2)c2ccccc12)CC(=O)OC ZINC000005923574 562935805 /nfs/dbraw/zinc/93/58/05/562935805.db2.gz JCHSFHOCEMWGDI-KFIPLBNNSA-N 0 0 462.546 4.630 1 0 JJAFRN COc1ccc(OC)c(CCNC(=O)c2nc(-c3ccc(Cl)cc3)n3c2CCCCC3)c1 ZINC000008591289 562942815 /nfs/dbraw/zinc/94/28/15/562942815.db2.gz YRQOGDMOWWQBIN-UHFFFAOYSA-N 0 0 453.970 4.920 1 0 JJAFRN O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)N1CCc2ccccc21 ZINC000008598100 562944941 /nfs/dbraw/zinc/94/49/41/562944941.db2.gz BGPRWIWFCWIAMR-UHFFFAOYSA-N 0 0 494.572 4.883 1 0 aggregator JJAFRN COc1ccc(CC[NH2+]Cc2c(C)n(Cc3cccc(Cl)c3)c(C)c2C(=O)[O-])c(OC)c1OC ZINC000008610933 562947648 /nfs/dbraw/zinc/94/76/48/562947648.db2.gz CEGWDNCXCIYTAR-UHFFFAOYSA-N 0 0 486.996 4.863 1 0 JJAFRN C[C@@H]1C[C@H](C)CN(C(=O)CSC2=Nc3ccccc3C3=N[C@H](Cc4c[nH]c5ccccc45)C(=O)N32)C1 ZINC000008670564 562949181 /nfs/dbraw/zinc/94/91/81/562949181.db2.gz KEJFEGKATNXCPA-NXMSCROESA-N 0 0 499.640 4.607 3 0 JJAFRN COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)Nc1ccc(OC(F)F)cc1)C2=O ZINC000008682048 562951354 /nfs/dbraw/zinc/95/13/54/562951354.db2.gz WLTJRBGYSFOYAH-PKTZIBPZSA-N 0 0 499.422 4.959 1 0 JJAFRN COCC(=O)Nc1cc(C(=O)N2CCc3c4ccccc4[nH]c3C2)cc2nc(-c3ccccc3)n(C)c21 ZINC000011786584 562957686 /nfs/dbraw/zinc/95/76/86/562957686.db2.gz UWJFTPOOWVORNB-UHFFFAOYSA-N 0 0 493.567 4.505 1 0 JJAFRN O=C(c1cccc(F)c1)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@@H]1CCCO1 ZINC000011976089 562958066 /nfs/dbraw/zinc/95/80/66/562958066.db2.gz AFBQGJFJFHJACG-SANMLTNESA-N 0 0 489.591 4.521 1 0 JJAFRN Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2coc3c2C(=O)CCC3)C1 ZINC000012023226 562958423 /nfs/dbraw/zinc/95/84/23/562958423.db2.gz GFHVRBLLXADTGP-KRWDZBQOSA-N 0 0 462.575 4.604 1 0 JJAFRN COc1cccc2c(C)cc(-c3cc4c(c(OC)c3)OCCN(C(=O)CCn3ccc(C)n3)C4)nc12 ZINC000012078236 562959009 /nfs/dbraw/zinc/95/90/09/562959009.db2.gz GHGBYGIFJLFZRX-UHFFFAOYSA-N 0 0 486.572 4.544 1 0 JJAFRN Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2cc3ccccc3oc2=O)C1 ZINC000012078526 562959122 /nfs/dbraw/zinc/95/91/22/562959122.db2.gz VIGUFLKVQWPGMX-IBGZPJMESA-N 0 0 472.570 4.599 1 0 JJAFRN Cc1nn(C)c2sc(C(=O)N3CCC(c4nc(C)ccc4C(=O)N(C)Cc4ccco4)CC3)cc12 ZINC000013238691 562961964 /nfs/dbraw/zinc/96/19/64/562961964.db2.gz DAMRDFCUIXDNLW-UHFFFAOYSA-N 0 0 491.617 4.532 1 0 JJAFRN COc1ccc(CCCOC(=O)[C@H]2CCCCN2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC ZINC000013441838 562963493 /nfs/dbraw/zinc/96/34/93/562963493.db2.gz GHSGLKFPNQOGGB-DVYYSZHSSA-N 0 0 484.637 4.713 1 0 JJAFRN [O-][n+]1ccc(C[C@H](c2ccc(C3(O)CC3)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013442115 562963558 /nfs/dbraw/zinc/96/35/58/562963558.db2.gz GFOVPHSIJYDMMW-LJQANCHMSA-N 0 0 463.427 4.879 1 0 JJAFRN CCOC(=O)c1ccc(N2N=C(c3ccc(OCC)c(OCC)c3)[C@H]3CC=CC[C@H]3C2=O)cc1 ZINC000013474159 562966646 /nfs/dbraw/zinc/96/66/46/562966646.db2.gz OVLZKANHBRXYRB-FCHUYYIVSA-N 0 0 462.546 4.994 1 0 JJAFRN Cc1ncc(-c2cnc(N3CCc4c5ccccc5[nH]c4[C@@H]3c3ccc4c(c3)CCO4)nc2)n1C ZINC000013487984 562968065 /nfs/dbraw/zinc/96/80/65/562968065.db2.gz TXGXIIXMUWRANB-MHZLTWQESA-N 0 0 462.557 4.754 1 0 JJAFRN CC(C)COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1 ZINC000013490283 562969175 /nfs/dbraw/zinc/96/91/75/562969175.db2.gz MKTKDKIRZRZPCQ-DEOSSOPVSA-N 0 0 455.599 4.591 1 0 JJAFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCCC2)cc1 ZINC000013490284 562969188 /nfs/dbraw/zinc/96/91/88/562969188.db2.gz SMXHVRTWHDVNLR-VWLOTQADSA-N 0 0 467.610 4.877 1 0 JJAFRN O=c1c2c([nH]c3ccccc31)[C@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccc(O)cc3)cn1)C2 ZINC000013491040 562969414 /nfs/dbraw/zinc/96/94/14/562969414.db2.gz ADBNJRUMOMUCOF-MHZLTWQESA-N 0 0 474.520 4.735 1 0 JJAFRN O=C(c1ccc(-c2ccncc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000013493117 562970244 /nfs/dbraw/zinc/97/02/44/562970244.db2.gz VIEGJXZYPZFMLT-AREMUKBSSA-N 0 0 477.476 4.657 1 0 JJAFRN O=C(c1cc2ccc(O)cc2o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)CCO2 ZINC000013493125 562970272 /nfs/dbraw/zinc/97/02/72/562970272.db2.gz AGOUXYCQPXDRIN-AREMUKBSSA-N 0 0 464.477 4.660 1 0 JJAFRN O=C(N[C@H]1CCC[C@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C1)NC12CC3CC(CC(C3)C1)C2 ZINC000013493789 562970360 /nfs/dbraw/zinc/97/03/60/562970360.db2.gz QCNMZMFIHBGADO-SMOHOIOBSA-N 0 0 468.686 4.834 1 0 JJAFRN CC(C)(O)c1ncc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)s1 ZINC000013521184 562970893 /nfs/dbraw/zinc/97/08/93/562970893.db2.gz BYSKIWHDPMLGRE-GOSISDBHSA-N 0 0 476.545 4.911 1 0 JJAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCCSCCOCCc1cccc3ccccc31)ccc2[O-] ZINC000013524295 562971185 /nfs/dbraw/zinc/97/11/85/562971185.db2.gz OQWCBXXCRWMVOB-UHFFFAOYSA-N 0 0 482.671 4.963 1 0 JJAFRN CC(=O)Nc1ccc(CNC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1 ZINC000013523883 562971203 /nfs/dbraw/zinc/97/12/03/562971203.db2.gz XSCMWJRPAXZEEQ-HSZRJFAPSA-N 0 0 483.678 4.674 1 0 JJAFRN Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(NCCO)n1 ZINC000013536663 562972740 /nfs/dbraw/zinc/97/27/40/562972740.db2.gz TVNZRDDQMBWCDE-UHFFFAOYSA-N 0 0 468.970 4.757 1 0 JJAFRN COc1ccc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2c1 ZINC000013538331 562972930 /nfs/dbraw/zinc/97/29/30/562972930.db2.gz UIDWNLVWSCQDES-UHFFFAOYSA-N 0 0 455.518 4.785 1 0 JJAFRN CCOP(=O)(OCC)c1ccc(NC(=O)[C@H]2Cc3cc(C)c(C)cc3C(=O)CS2)cc1 ZINC000013556792 562973822 /nfs/dbraw/zinc/97/38/22/562973822.db2.gz KZDVLCLDBILVBT-JOCHJYFZSA-N 0 0 461.520 4.674 1 0 JJAFRN CCCCc1ccc(C2=NN(S(=O)(=O)c3ccc(I)cc3)CCC2)cc1 ZINC000013557088 562973891 /nfs/dbraw/zinc/97/38/91/562973891.db2.gz PSHGSPWKLMXULC-UHFFFAOYSA-N 0 0 482.387 4.823 1 0 JJAFRN COC(=O)c1cc(C(=CCCCC(=O)N(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC ZINC000013558585 562974397 /nfs/dbraw/zinc/97/43/97/562974397.db2.gz ZKYNQXWZCSUVDN-UHFFFAOYSA-N 0 0 497.588 4.584 1 0 JJAFRN Cc1noc(-c2nnc3c4c(c(OCc5ccccc5Br)nn23)C2CCC4CC2)n1 ZINC000013580805 562975720 /nfs/dbraw/zinc/97/57/20/562975720.db2.gz RTRIMAMBTITPNP-UHFFFAOYSA-N 0 0 467.327 4.579 1 0 JJAFRN Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc(F)cc3)nn2n1 ZINC000013582758 562975909 /nfs/dbraw/zinc/97/59/09/562975909.db2.gz MYSOMHSTKVRJRA-UHFFFAOYSA-N 0 0 454.465 4.816 1 0 JJAFRN COc1cc(OC)cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1 ZINC000013585689 562976348 /nfs/dbraw/zinc/97/63/48/562976348.db2.gz ANDOOPVMUPEKIY-UHFFFAOYSA-N 0 0 464.543 4.539 1 0 JJAFRN CCOCCn1cc(C2CC[NH+](CCOc3ccccc3C(=O)[O-])CC2)c2cc(F)ccc21 ZINC000013586248 562976528 /nfs/dbraw/zinc/97/65/28/562976528.db2.gz DGVYELQBTIBCMU-UHFFFAOYSA-N 0 0 454.542 4.774 1 0 JJAFRN CCOCCn1cc(C2CC[NH+](CCOc3ccccc3C(=O)[O-])CC2)c2cc(OC)ccc21 ZINC000013586247 562976534 /nfs/dbraw/zinc/97/65/34/562976534.db2.gz ZEARTZKNFQZDKX-UHFFFAOYSA-N 0 0 466.578 4.643 1 0 JJAFRN CCCCN1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S ZINC000013642241 562980380 /nfs/dbraw/zinc/98/03/80/562980380.db2.gz DKEURJUEUIGTAY-UHFFFAOYSA-N 0 0 482.241 4.972 1 0 JJAFRN O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2csc3ccccc32)C[C@@H](OCCCCO)O1 ZINC000013657030 562981921 /nfs/dbraw/zinc/98/19/21/562981921.db2.gz SLRBOMATNPSAKZ-NSYGIPOTSA-N 0 0 477.586 4.597 3 0 JJAFRN O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@]21CC(c2ccc(Cl)cc2)=NO1 ZINC000013660435 562982095 /nfs/dbraw/zinc/98/20/95/562982095.db2.gz 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COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(SC)cc2)cc1 ZINC000013761480 562989941 /nfs/dbraw/zinc/98/99/41/562989941.db2.gz PLFIEKUAKHVMIM-SANMLTNESA-N 0 0 462.523 4.544 1 0 JJAFRN O=S1(=O)c2cc(Cl)ccc2[C@H](OCc2ccc(Cl)cc2Cl)[C@H]1Cn1ccnc1 ZINC000013775810 562990778 /nfs/dbraw/zinc/99/07/78/562990778.db2.gz DUKGVFDRGOXABO-MOPGFXCFSA-N 0 0 457.766 4.957 1 0 JJAFRN COC(=O)c1cccc2c1c(C(=O)CCCCCCn1c(C)nc3cnccc31)cn2C(=O)N(C)C ZINC000013776672 562990953 /nfs/dbraw/zinc/99/09/53/562990953.db2.gz GWSHLSXPHSDTOP-UHFFFAOYSA-N 0 0 489.576 4.844 1 0 JJAFRN CCCCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C ZINC000013779839 562991621 /nfs/dbraw/zinc/99/16/21/562991621.db2.gz KTUDWPVXFIWEPN-BJESRGMDSA-N 0 0 499.737 4.539 1 0 JJAFRN CCCCN(CCCC)C(=O)C[N@@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCc1ccco1 ZINC000013780904 562992061 /nfs/dbraw/zinc/99/20/61/562992061.db2.gz YHYMYRBRFGRZEN-QSEAXJEQSA-N 0 0 498.620 4.539 1 0 JJAFRN 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563002464 /nfs/dbraw/zinc/00/24/64/563002464.db2.gz RFZUCSKCTHWLOF-UHFFFAOYSA-N 0 0 476.787 4.664 1 0 JJAFRN O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)OCc1ccccc1 ZINC000013919110 563004751 /nfs/dbraw/zinc/00/47/51/563004751.db2.gz UDAWXCPADPCVBL-VRUMLPLGSA-N 0 0 476.598 4.907 1 0 JJAFRN CCNC(=O)n1ccc(Cn2c(=O)c3ccc(Cl)cc3c(-c3ccccc3)c2C(=O)CC)n1 ZINC000013979477 563005151 /nfs/dbraw/zinc/00/51/51/563005151.db2.gz HBKNYCNRLQRBEQ-UHFFFAOYSA-N 0 0 462.937 4.737 1 0 JJAFRN O=C(COc1cccc(Cl)c1)NC1CN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1 ZINC000013983800 563005336 /nfs/dbraw/zinc/00/53/36/563005336.db2.gz UKENMFLEALPFDN-UHFFFAOYSA-N 0 0 463.887 4.529 1 0 JJAFRN O=C1Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2[C@]12c1c(cc(O)cc1O)O[C@@H]2c1ccc(O)cc1 ZINC000014887093 563006432 /nfs/dbraw/zinc/00/64/32/563006432.db2.gz YOJXOIWMUVWNAB-MPTTXDELSA-N 0 0 496.471 4.724 1 0 endogenous,in-man JJAFRN Cn1cncc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C ZINC000014955623 563007395 /nfs/dbraw/zinc/00/73/95/563007395.db2.gz HQGCUZWLQSVONB-RUZDIDTESA-N 0 0 479.367 4.654 1 0 JJAFRN Cn1cncc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C ZINC000014955696 563007483 /nfs/dbraw/zinc/00/74/83/563007483.db2.gz ALSSKNOZPWDAGO-AREMUKBSSA-N 0 0 493.394 4.713 1 0 JJAFRN O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000014959400 563008152 /nfs/dbraw/zinc/00/81/52/563008152.db2.gz OWZPGYIQPQJPLP-WNCULLNHSA-N 0 0 480.052 4.755 1 0 JJAFRN C[C@@H](/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2)[NH+]1CCCC1 ZINC000014964857 563008866 /nfs/dbraw/zinc/00/88/66/563008866.db2.gz ZEYSIAGZLAHZDH-JJEJIETFSA-N 0 0 472.582 4.701 1 0 JJAFRN CC[NH+](CC)CC/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964919 563008899 /nfs/dbraw/zinc/00/88/99/563008899.db2.gz DLHNFFSTMNJAOX-UKTHLTGXSA-N 0 0 456.608 4.810 1 0 JJAFRN COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)c2cccc(C)c2)cc1 ZINC000014971342 563009721 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CO[C@@H]1CCCN1c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cn1 ZINC000026173475 563023411 /nfs/dbraw/zinc/02/34/11/563023411.db2.gz HAKVGTIAOSHOCH-HXUWFJFHSA-N 0 0 477.366 4.671 1 0 JJAFRN CCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC ZINC000026377221 563026341 /nfs/dbraw/zinc/02/63/41/563026341.db2.gz ZLYYVYZJCKQQNY-UHFFFAOYSA-N 0 0 470.474 4.507 1 0 JJAFRN O=c1[nH]c2ccccc2n1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026379130 563026493 /nfs/dbraw/zinc/02/64/93/563026493.db2.gz DYLJDEUIZSKBJX-KCWPFWIISA-N 0 0 474.555 4.502 1 0 JJAFRN CCOC(=O)C1=C(COCC(C)(C)O)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000026478049 563028230 /nfs/dbraw/zinc/02/82/30/563028230.db2.gz RILRKXCEZNQHDH-STIUTOJCSA-N 0 0 472.365 4.572 1 0 JJAFRN COc1ccc(-c2cc3c(OC)cc(OC)cc3n(CCC(=O)OCc3ccccc3)c2=O)cc1 ZINC000026573102 563030101 /nfs/dbraw/zinc/03/01/01/563030101.db2.gz TYXOBSPYAFYWGB-UHFFFAOYSA-N 0 0 473.525 4.828 1 0 JJAFRN CCCCn1nc2n(c1=O)[C@@H](c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CC[C@@H]2CCC 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ZINC000026826082 563035900 /nfs/dbraw/zinc/03/59/00/563035900.db2.gz HNOSJVWYGXOFRP-IBMNYZJPSA-N 0 0 490.725 4.795 1 0 JJAFRN C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]2(C)CC1 ZINC000026827807 563036034 /nfs/dbraw/zinc/03/60/34/563036034.db2.gz HNOSJVWYGXOFRP-CIQBGJJDSA-N 0 0 490.725 4.795 1 0 JJAFRN C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 ZINC000026827798 563036057 /nfs/dbraw/zinc/03/60/57/563036057.db2.gz HNOSJVWYGXOFRP-MTMHPQECSA-N 0 0 490.725 4.795 1 0 JJAFRN COc1ccc([C@@]2(Cc3ccncc3)CCN(C(=O)OC(C)C)C2=O)cc1OC1CCCC1 ZINC000027406807 563043344 /nfs/dbraw/zinc/04/33/44/563043344.db2.gz FOVVRXVNPNCZHA-SANMLTNESA-N 0 0 452.551 4.669 1 0 JJAFRN CCC[C@@H]1O[C@@H]2C[C@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCC)O1 ZINC000027552907 563046088 /nfs/dbraw/zinc/04/60/88/563046088.db2.gz UPGFSDYCNLVAHR-MGIOOREESA-N 0 0 450.616 4.958 1 0 JJAFRN 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CC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)=O)c3)[C@@H]3[C@@H]2CS[C@H]3CCCCCO)c1 ZINC000028769729 563079057 /nfs/dbraw/zinc/07/90/57/563079057.db2.gz SEMIAZTZYZFJPX-GMQQYTKMSA-N 0 0 494.657 4.935 1 0 JJAFRN CC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)=O)c3)[C@@H]3CS[C@@H](CCCCCO)[C@@H]32)c1 ZINC000028769728 563079061 /nfs/dbraw/zinc/07/90/61/563079061.db2.gz SEMIAZTZYZFJPX-KWXIBIRDSA-N 0 0 494.657 4.935 1 0 JJAFRN O=C(CCc1cccnc1)N1CCC(NC(=O)[C@@H](c2cccc(Cl)c2)[C@@H]2C=CCCC2)CC1 ZINC000028818756 563080196 /nfs/dbraw/zinc/08/01/96/563080196.db2.gz QSFJQYMBIFILOF-QFQXNSOFSA-N 0 0 466.025 4.915 1 0 JJAFRN CC(=O)NC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1 ZINC000028822106 563080940 /nfs/dbraw/zinc/08/09/40/563080940.db2.gz LQKZXIBWLKCNBR-UHFFFAOYSA-N 0 0 451.792 4.782 1 0 JJAFRN O=C(N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1)c1ccc2cc(Cl)ccc2c1 ZINC000028822851 563081362 /nfs/dbraw/zinc/08/13/62/563081362.db2.gz CUYPDLAYCUJXEY-LOSJGSFVSA-N 0 0 485.971 4.725 1 0 JJAFRN 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CCS(=O)(=O)c1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1 ZINC000029049423 563092897 /nfs/dbraw/zinc/09/28/97/563092897.db2.gz MPDXQYJIXAQIDJ-UHFFFAOYSA-N 0 0 450.516 4.614 1 0 JJAFRN O=C(CSc1nc2ccccc2s1)N1CCC[C@H]1C(=O)Nc1ccccc1-n1cccc1 ZINC000029128347 563096195 /nfs/dbraw/zinc/09/61/95/563096195.db2.gz OLKRCBQQZNRJDF-FQEVSTJZSA-N 0 0 462.600 4.809 1 0 JJAFRN COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000029128924 563096486 /nfs/dbraw/zinc/09/64/86/563096486.db2.gz WRTIGOKYFBYBNS-UHFFFAOYSA-N 0 0 472.526 4.948 1 0 JJAFRN CC(C)(C)OC(=O)N[C@@]12CC[C@@H](Cc3ccccc3C1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 ZINC000029129031 563096605 /nfs/dbraw/zinc/09/66/05/563096605.db2.gz ONRLTJITOQYFJI-OHEPNIRZSA-N 0 0 483.055 4.521 1 0 JJAFRN NS(=O)(=O)c1ccc(-c2nc(NCc3csc4ccccc34)cc(C(F)(F)F)n2)cc1 ZINC000029132206 563097297 /nfs/dbraw/zinc/09/72/97/563097297.db2.gz GICWBZDVCDJHRK-UHFFFAOYSA-N 0 0 464.494 4.637 1 0 JJAFRN COc1ccc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1 ZINC000029398816 563102425 /nfs/dbraw/zinc/10/24/25/563102425.db2.gz GKZHSLWHRYPKDP-VWLOTQADSA-N 0 0 499.611 4.504 1 0 JJAFRN CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(C)c1 ZINC000029558560 563106839 /nfs/dbraw/zinc/10/68/39/563106839.db2.gz TUAFZSSIIGCNLJ-UIOOFZCWSA-N 0 0 485.713 4.782 1 0 JJAFRN O=C(c1cccs1)[C@H]1C[C@]2(CC[C@@]1(O)c1cccs1)CC(=O)Nc1ccccc1C2=O ZINC000031870997 563108748 /nfs/dbraw/zinc/10/87/48/563108748.db2.gz CQMGSRFJXIRQCZ-VILGCMSXSA-N 0 0 451.569 4.892 1 0 JJAFRN CSc1ncnc2c1ncn2[C@@H]1C[C@H](Oc2ccc(C)cc2)[C@@H](COc2ccc(C)cc2)O1 ZINC000031871766 563108760 /nfs/dbraw/zinc/10/87/60/563108760.db2.gz QHMGUPLFEKMFEK-BDTNDASRSA-N 0 0 462.575 4.979 1 0 JJAFRN N=c1c2c(ncn1N)Oc1c(c(-c3ccccc3)nn1-c1ccccc1)[C@@H]2c1ccc(Cl)cc1 ZINC000031895339 563108831 /nfs/dbraw/zinc/10/88/31/563108831.db2.gz ZMKLPZXNHDGVLZ-FQEVSTJZSA-N 0 0 466.932 4.868 1 0 JJAFRN C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000033762974 563110790 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4.862 1 0 JJAFRN C[C@H](CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21)C(F)(F)F ZINC000036243023 563124908 /nfs/dbraw/zinc/12/49/08/563124908.db2.gz DDZBRJBYGLTADL-KZRVKBSPSA-N 0 0 458.517 4.738 1 0 JJAFRN O=C(NCc1cccc2cc(CN3CCOCC3)cnc21)c1ccc(-c2ccc(F)cc2)cc1 ZINC000036270592 563125142 /nfs/dbraw/zinc/12/51/42/563125142.db2.gz CYGWVWRDYSVELO-UHFFFAOYSA-N 0 0 455.533 4.803 1 0 JJAFRN COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3cccc(OC)c3)c2c1 ZINC000036338719 563126416 /nfs/dbraw/zinc/12/64/16/563126416.db2.gz MLIHNRMUTTYDTK-SANMLTNESA-N 0 0 493.604 4.699 1 0 JJAFRN CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C ZINC000036371008 563127295 /nfs/dbraw/zinc/12/72/95/563127295.db2.gz FBRAWBYQGRLCEK-RDKYWGIVSA-N 0 0 478.988 4.701 1 0 JJAFRN CCCCCCc1cc2cc(OC)c(OC)cc2c2c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)n21 ZINC000036381616 563127782 /nfs/dbraw/zinc/12/77/82/563127782.db2.gz RDZGWQNAXQTXQB-UHFFFAOYSA-N 0 0 485.533 4.592 1 0 JJAFRN COc1ccc(C2=NO[C@@H](Cn3nc(C(=O)NCc4ccc(C)cc4)cc3-c3ccccc3)C2)cc1 ZINC000036384185 563128414 /nfs/dbraw/zinc/12/84/14/563128414.db2.gz YSHKDIUYMQVUPN-RUZDIDTESA-N 0 0 480.568 4.990 3 0 JJAFRN COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1 ZINC000036384289 563128441 /nfs/dbraw/zinc/12/84/41/563128441.db2.gz UQUZZABYZIPTOD-AZGAKELHSA-N 0 0 452.554 4.880 3 0 JJAFRN COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1 ZINC000036384284 563128449 /nfs/dbraw/zinc/12/84/49/563128449.db2.gz HUXGPSSWFMQFAL-NZQKXSOJSA-N 0 0 464.537 4.688 3 0 JJAFRN Nc1nc(NC[C@H]2CCC[C@H](CNS(=O)(=O)c3cccc4ccccc43)C2)nc2ccccc12 ZINC000038155735 563132687 /nfs/dbraw/zinc/13/26/87/563132687.db2.gz QJUVXCBSHSNNFD-OALUTQOASA-N 0 0 475.618 4.562 1 0 JJAFRN COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1O ZINC000039314279 563136613 /nfs/dbraw/zinc/13/66/13/563136613.db2.gz GUDATJHIDFAUGI-UZEJHQAJSA-N 0 0 479.529 4.918 1 0 JJAFRN Cc1c(NC(=O)c2sc(=S)n(-c3ccc(Cl)cc3)c2N)c(=O)n(-c2ccccc2)n1C ZINC000040380062 563137498 /nfs/dbraw/zinc/13/74/98/563137498.db2.gz AEBANJGVXHDSBP-UHFFFAOYSA-N 0 0 471.995 4.554 1 0 JJAFRN O=S(=O)(c1cccc2oc(N3CCN(C4CCCC4)CC3)nc21)c1cccc2ccccc21 ZINC000040391180 563137740 /nfs/dbraw/zinc/13/77/40/563137740.db2.gz RFATTWZKBOOSAY-UHFFFAOYSA-N 0 0 461.587 4.878 1 0 JJAFRN COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2sc(C)nc2C)cn1 ZINC000040393174 563138268 /nfs/dbraw/zinc/13/82/68/563138268.db2.gz GXUBIKBCGUCDQR-UHFFFAOYSA-N 0 0 480.615 4.929 1 0 JJAFRN CCN(CC)C(=O)[C@@H]1CCCN1C(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1C ZINC000040393611 563138516 /nfs/dbraw/zinc/13/85/16/563138516.db2.gz ZCAVFHPSRPCIJJ-SANMLTNESA-N 0 0 490.648 4.521 1 0 JJAFRN CNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccc(OC)c(OC)c3Cl)cc2)c1 ZINC000040394011 563138613 /nfs/dbraw/zinc/13/86/13/563138613.db2.gz LPNNFPXCHCTXTA-UHFFFAOYSA-N 0 0 499.976 4.830 1 0 JJAFRN CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccccc4[nH]3)[C@H]2SC1 ZINC000040466098 563144291 /nfs/dbraw/zinc/14/42/91/563144291.db2.gz QZJGGAQFHRCDDQ-ATIYNZHBSA-N 0 0 496.592 4.865 1 0 JJAFRN O=S(=O)(CCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000040505961 563144999 /nfs/dbraw/zinc/14/49/99/563144999.db2.gz ABUYIZYPCIAYGQ-UHFFFAOYSA-N 0 0 485.596 4.777 1 0 JJAFRN CC(C)(C)OC(=O)N[C@H](/C=C1\CCCN(Cc2ccccc2)S1(=O)=O)Cc1ccccc1 ZINC000040763254 563147961 /nfs/dbraw/zinc/14/79/61/563147961.db2.gz HDSLUFVMHWNFLZ-SUFVQAABSA-N 0 0 456.608 4.632 1 0 JJAFRN CC(=O)N[C@@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O ZINC000040845743 563149191 /nfs/dbraw/zinc/14/91/91/563149191.db2.gz HDCFCWFTSFQKMC-WHIIXXIBSA-N 0 0 488.428 4.722 1 0 JJAFRN O=S1(=O)Oc2ccccc2N=C2C1=CC=CN2CCc1ccc(OCc2ccccc2)cc1 ZINC000040846526 563149263 /nfs/dbraw/zinc/14/92/63/563149263.db2.gz ADCZEDDRHJJGLP-UHFFFAOYSA-N 0 0 458.539 4.974 1 0 JJAFRN Nn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cc(F)c(Cl)cc1Cl ZINC000040860429 563149947 /nfs/dbraw/zinc/14/99/47/563149947.db2.gz ZXRBOKALTHDPFG-UHFFFAOYSA-N 0 0 464.712 4.628 1 0 JJAFRN C[C@H](Nc1cc(-c2nc(SC[C@H](O)CO)[nH]c2-c2ccc(F)cc2)ccn1)c1ccccc1 ZINC000040872636 563151517 /nfs/dbraw/zinc/15/15/17/563151517.db2.gz QUSYAENBUUNCFF-HRAATJIYSA-N 0 0 464.566 4.896 1 0 JJAFRN CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C[C@H]2CCCCO2)CC1 ZINC000040874020 563151866 /nfs/dbraw/zinc/15/18/66/563151866.db2.gz CXKGTZSQYOOQTD-GOSISDBHSA-N 0 0 491.481 4.504 1 0 JJAFRN COC(=O)[C@@](O)(C[C@H](C)CCC/C(C)=C/CC/C(C)=C/CCc1ccoc1)[C@](C)(O)C(=O)OC ZINC000040874690 563152042 /nfs/dbraw/zinc/15/20/42/563152042.db2.gz XNPSWLTVIZNGCO-YOKPIKIZSA-N 0 0 478.626 4.910 1 0 JJAFRN Nc1nc(O[C@@H](c2ccccc2-c2ccco2)C(F)(F)F)cc(-c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)n1 ZINC000040894701 563153682 /nfs/dbraw/zinc/15/36/82/563153682.db2.gz FSCFHAGDJFDLFG-AVRDEDQJSA-N 0 0 498.461 4.623 1 0 JJAFRN O=C(NCCCCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 ZINC000040895237 563153758 /nfs/dbraw/zinc/15/37/58/563153758.db2.gz RRZMMBYJJHWKDO-AREMUKBSSA-N 0 0 469.585 4.799 1 0 JJAFRN Cc1ccc(N2C(=S)N=NC2CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 ZINC000040899830 563154557 /nfs/dbraw/zinc/15/45/57/563154557.db2.gz ZGPQYEAKVIJPJJ-UHFFFAOYSA-N 0 0 457.588 4.799 1 0 JJAFRN CC1=C(CC[NH+]2CCCC2)c2cc([N-]S(=O)(=O)c3c(Cl)nc4sccn43)ccc2C1 ZINC000040915568 563155422 /nfs/dbraw/zinc/15/54/22/563155422.db2.gz GNXOBMAGBOWJSB-UHFFFAOYSA-N 0 0 463.028 4.666 1 0 JJAFRN CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@@H]1CCC[N@@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000040933786 563156937 /nfs/dbraw/zinc/15/69/37/563156937.db2.gz QVRUIJIYOGIFFN-DEOSSOPVSA-N 0 0 473.573 4.712 1 0 JJAFRN Cc1nnc2n1-c1ccc(NC(=O)C3CCN(Cc4c(Cl)cccc4Cl)CC3)cc1CC2 ZINC000040937410 563158278 /nfs/dbraw/zinc/15/82/78/563158278.db2.gz OCLASYYSGWGGGK-UHFFFAOYSA-N 0 0 470.404 4.832 1 0 JJAFRN Cc1ccc(N(C(=O)c2ccccc2C)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000040940021 563158884 /nfs/dbraw/zinc/15/88/84/563158884.db2.gz YNCCPOJISDQBQX-UHFFFAOYSA-N 0 0 458.539 4.548 1 0 JJAFRN CCOC(=O)c1sc2c(c1N)S(=O)(=O)c1cc(Cl)ccc1N2c1cccc(OC)c1 ZINC000040952959 563160203 /nfs/dbraw/zinc/16/02/03/563160203.db2.gz DNKXSIPWNGXPED-UHFFFAOYSA-N 0 0 464.952 4.785 1 0 JJAFRN C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000043021892 563165069 /nfs/dbraw/zinc/16/50/69/563165069.db2.gz RMSZYZLTJZMDKE-GFCCVEGCSA-N 0 0 481.309 4.506 1 0 JJAFRN CO[C@@H]1c2c(c(CC=C(C)C)c(=O)c3c(O)c(-c4ccc(O)cc4)coc2-3)O[C@H]1C(C)(C)O ZINC000043022665 563165145 /nfs/dbraw/zinc/16/51/45/563165145.db2.gz DTTYOIOSVDOSOG-JWQCQUIFSA-N 0 0 452.503 4.599 1 0 JJAFRN CCN(C[C@@](O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1 ZINC000043025178 563165474 /nfs/dbraw/zinc/16/54/74/563165474.db2.gz YRXOESVQAVZMRR-VWLOTQADSA-N 0 0 482.506 4.893 1 0 JJAFRN COc1cc(O)c2c(c1CC=C(C)C)OC[C@@](O)(c1ccc(O)c(CC=C(C)C)c1OC)C2=O ZINC000043061919 563165822 /nfs/dbraw/zinc/16/58/22/563165822.db2.gz CXAXZPWQRPXPGL-HHHXNRCGSA-N 0 0 468.546 4.595 1 0 JJAFRN COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OC[C@@H](C)O ZINC000043065753 563166006 /nfs/dbraw/zinc/16/60/06/563166006.db2.gz GNHDSIPBZINXQG-CYBMUJFWSA-N 0 0 466.481 4.773 1 0 JJAFRN C[C@]12C[C@H]3OC(=O)[C@@](O)(CO)[C@H]3[C@H]1[C@@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000044306888 563172113 /nfs/dbraw/zinc/17/21/13/563172113.db2.gz BCMTVQGVYZXGEF-ADOGLHKLSA-N 0 0 486.693 4.916 1 0 JJAFRN O=S(=O)([N-]c1cccc(CCN2CCC([NH+]3CCCCC3)CC2)c1)c1ccccc1C(F)(F)F ZINC000045188757 563174978 /nfs/dbraw/zinc/17/49/78/563174978.db2.gz CVFOPUSOPYXPCA-UHFFFAOYSA-N 0 0 495.611 4.999 1 0 JJAFRN O=C(Nc1cccc(CN2CCN(Cc3ccc(O)cc3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000045188930 563175096 /nfs/dbraw/zinc/17/50/96/563175096.db2.gz ROQDHSKUEPPKLP-UHFFFAOYSA-N 0 0 469.507 4.981 1 0 JJAFRN O=S(=O)([N-]c1cc2c(cc1O)CC[N@H+](C1CCC1)CC2)c1ccc(-c2ccc(F)cc2)cc1 ZINC000045193214 563176685 /nfs/dbraw/zinc/17/66/85/563176685.db2.gz GBZRMNPRJYLYFJ-UHFFFAOYSA-N 0 0 466.578 4.952 1 0 JJAFRN O=C(Nc1cccc2ccccc21)N1CCC(NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000045196212 563177850 /nfs/dbraw/zinc/17/78/50/563177850.db2.gz MNOKTCCEOBRMSJ-UHFFFAOYSA-N 0 0 477.508 4.833 1 0 JJAFRN Fc1cccc(COc2ccc(-n3ccc4c3ncnc4NCCCn3ccnc3)cc2Cl)n1 ZINC000045201644 563178372 /nfs/dbraw/zinc/17/83/72/563178372.db2.gz TZDVZUWKZNPKDH-UHFFFAOYSA-N 0 0 477.931 4.886 1 0 JJAFRN COCCSCc1c(C)[nH]c(=O)c(I)c1Oc1cc(C)cc(C)c1 ZINC000045254617 563182437 /nfs/dbraw/zinc/18/24/37/563182437.db2.gz BZEVYDAGVXARBW-UHFFFAOYSA-N 0 0 459.349 4.577 1 0 JJAFRN CCCn1cc2c(n1)nc(NC(=O)Cc1ccc(-c3ccccc3)cc1)n1nc(-c3ccco3)nc21 ZINC000045261877 563183382 /nfs/dbraw/zinc/18/33/82/563183382.db2.gz SDSLILQCWQPTPZ-UHFFFAOYSA-N 0 0 477.528 4.992 1 0 JJAFRN c1cncc(-c2cccc(CNc3nccc(Nc4ccc(OCCN5CCOCC5)cc4)n3)c2)c1 ZINC000045302859 563186824 /nfs/dbraw/zinc/18/68/24/563186824.db2.gz QOEHBLIDFNMJDV-UHFFFAOYSA-N 0 0 482.588 4.605 1 0 JJAFRN O=C(NC1CCCCC1)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2 ZINC000045336997 563190338 /nfs/dbraw/zinc/19/03/38/563190338.db2.gz APQIQXLLNBLHCT-WUNLWTINSA-N 0 0 496.607 4.704 1 0 JJAFRN O=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)Nc1ccc(F)c(F)c1 ZINC000045349772 563191645 /nfs/dbraw/zinc/19/16/45/563191645.db2.gz UDQAJEXCUNWDGU-UHFFFAOYSA-N 0 0 456.301 4.677 1 0 JJAFRN Cc1noc([C@@H]2CCCN2C(=O)C2=C(C)Nc3ccnn3[C@H]2c2ccc(Cl)c(Cl)c2)n1 ZINC000045367853 563193328 /nfs/dbraw/zinc/19/33/28/563193328.db2.gz MIKVCFHYARWRHD-LPHOPBHVSA-N 0 0 459.337 4.534 1 0 JJAFRN COc1ccc2c(c1)CN(S(=O)(=O)c1ccc(C)cc1)[C@@H](Cc1c[nH]c3ccccc13)CO2 ZINC000045374074 563194016 /nfs/dbraw/zinc/19/40/16/563194016.db2.gz ZUFKJDGEUXOLNV-NRFANRHFSA-N 0 0 462.571 4.680 1 0 JJAFRN O=C(NCc1cccnc1)Nc1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1 ZINC000045386637 563194518 /nfs/dbraw/zinc/19/45/18/563194518.db2.gz MUKSRTNWEITUID-UHFFFAOYSA-N 0 0 498.509 4.576 1 0 JJAFRN COc1cccc(-c2cc(C(=O)Nc3coc4cc(OC(C)=O)ccc4c3=O)ccc2OC)c1 ZINC000045388361 563194839 /nfs/dbraw/zinc/19/48/39/563194839.db2.gz MCQZAVZSSPFHEC-UHFFFAOYSA-N 0 0 459.454 4.655 1 0 JJAFRN OC[C@H](Cc1cn(Cc2cc(F)cc(F)c2)cn1)Nc1nccc(-c2ccc3ccccc3c2)n1 ZINC000045389405 563194928 /nfs/dbraw/zinc/19/49/28/563194928.db2.gz WKOJEUFMVANARS-VWLOTQADSA-N 0 0 471.511 4.835 1 0 JJAFRN O=C(OC[C@]1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)C(c1ccccc1)c1ccccc1 ZINC000045495910 563195602 /nfs/dbraw/zinc/19/56/02/563195602.db2.gz XBTQRCPQQYYQFT-DWRQWFAISA-N 0 0 480.919 4.916 1 0 JJAFRN C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 ZINC000045496516 563195741 /nfs/dbraw/zinc/19/57/41/563195741.db2.gz VWEBAXOWWJVPEW-NKSQBSFPSA-N 0 0 467.569 4.624 1 0 JJAFRN Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)N(C)C)cc1 ZINC000049020454 563197626 /nfs/dbraw/zinc/19/76/26/563197626.db2.gz KEPLONZHLUBUHL-UHFFFAOYSA-N 0 0 491.332 4.527 1 0 JJAFRN C[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)cn2)CCN1C(=O)c1ccc2cc[nH]c2c1 ZINC000049021477 563197751 /nfs/dbraw/zinc/19/77/51/563197751.db2.gz AURAUMNYCSFCEU-KRWDZBQOSA-N 0 0 458.949 4.870 1 0 JJAFRN O=C(NCC1CC1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000049046110 563199334 /nfs/dbraw/zinc/19/93/34/563199334.db2.gz RDFNICKXAOCDAD-UHFFFAOYSA-N 0 0 469.006 4.871 1 0 JJAFRN Cc1cc(NC(=O)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)ccc1-c1nc2c[nH][nH]c-2n1 ZINC000049053235 563200166 /nfs/dbraw/zinc/20/01/66/563200166.db2.gz PLFCIUGPHZFBAC-UHFFFAOYSA-N 0 0 485.470 4.761 1 0 JJAFRN COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5ccccc5)nc4c3)CC1)O2 ZINC000049069522 563201099 /nfs/dbraw/zinc/20/10/99/563201099.db2.gz NJMOIBQTBYWGGX-UHFFFAOYSA-N 0 0 467.525 4.879 1 0 JJAFRN Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)n(C)c32)c2ccccc12 ZINC000049072154 563201472 /nfs/dbraw/zinc/20/14/72/563201472.db2.gz MDSOZSMYMNLAET-UHFFFAOYSA-N 0 0 485.548 4.882 1 0 JJAFRN COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)C[C@H]3C)cc2)c1 ZINC000049785207 563203756 /nfs/dbraw/zinc/20/37/56/563203756.db2.gz JRDFTTJDSYWQPV-LJQANCHMSA-N 0 0 453.542 4.830 1 0 JJAFRN C/C=C(\C)C(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)[C@H](C)[C@@H](C)OC(C)=O)[C@H]1C(C)C ZINC000049803505 563204146 /nfs/dbraw/zinc/20/41/46/563204146.db2.gz NAAYGGKVCGAQLJ-FOYWVSQZSA-N 0 0 478.626 4.924 1 0 JJAFRN C[C@@H](CCc1ccccc1)NC(=O)/C=C\C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000049808423 563204346 /nfs/dbraw/zinc/20/43/46/563204346.db2.gz JFUNHORESBIAIM-DRSJLOCZSA-N 0 0 481.640 4.614 1 0 JJAFRN C[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2C[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000058506752 563206802 /nfs/dbraw/zinc/20/68/02/563206802.db2.gz MYUDICXAWFPBDS-ORAYPTAESA-N 0 0 478.376 4.803 1 0 JJAFRN COc1cc(F)ccc1[C@H](CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCCCCC1 ZINC000058523662 563206885 /nfs/dbraw/zinc/20/68/85/563206885.db2.gz DUDNDSSCNSGTAA-FQEVSTJZSA-N 0 0 458.958 4.522 1 0 JJAFRN Cc1ccc(N2CCCC2)cc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O ZINC000059288560 563209036 /nfs/dbraw/zinc/20/90/36/563209036.db2.gz UESUROMVBLYVBU-UHFFFAOYSA-N 0 0 465.903 4.756 1 0 JJAFRN C[C@@]1(C(=O)Nc2ccccc2Br)CCN1C(=O)Cc1ccc(Cl)cc1Cl ZINC000061895638 563209708 /nfs/dbraw/zinc/20/97/08/563209708.db2.gz 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/nfs/dbraw/zinc/97/55/94/562975594.db2.gz QUGMSTJBNZWXQS-ZNLKAECVSA-N 0 0 458.507 4.549 3 0 JJAFRN CCOc1cc(I)ccc1OC[C@H]1CN(Cc2ccc(Cl)cc2)CCO1 ZINC000013579656 562975647 /nfs/dbraw/zinc/97/56/47/562975647.db2.gz AWUMJLOVUGWIFT-GOSISDBHSA-N 0 0 487.765 4.623 1 0 JJAFRN CCOc1cc(I)ccc1OC[C@@H]1CN(Cc2ccc(Cl)cc2)CCO1 ZINC000013579654 562975662 /nfs/dbraw/zinc/97/56/62/562975662.db2.gz AWUMJLOVUGWIFT-SFHVURJKSA-N 0 0 487.765 4.623 1 0 JJAFRN CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cc(O)cc(O)c3)[nH]c(=O)c12 ZINC000013585205 562976316 /nfs/dbraw/zinc/97/63/16/562976316.db2.gz IAEDTIBMQBGVIX-UHFFFAOYSA-N 0 0 465.724 4.633 1 0 JJAFRN Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc(C(=O)c4ccccc4)cc3)CC1)C(=O)OC2 ZINC000013612754 562979609 /nfs/dbraw/zinc/97/96/09/562979609.db2.gz NDTQDPBPOKOFHR-UHFFFAOYSA-N 0 0 483.568 4.786 1 0 JJAFRN Cn1c2ccccc2c2cc(NC(=O)CN3CCC(N4c5ccccc5COC4=O)CC3)ccc21 ZINC000013612722 562979632 /nfs/dbraw/zinc/97/96/32/562979632.db2.gz SRPQNDCIAPKCTR-UHFFFAOYSA-N 0 0 468.557 4.891 1 0 JJAFRN CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C/I)[C@@H]2CCc3c(F)c(O)ccc3[C@@H]12 ZINC000013651619 562981714 /nfs/dbraw/zinc/98/17/14/562981714.db2.gz HSQUNGACABVJBQ-RQMIOOJKSA-N 0 0 472.338 4.692 1 0 JJAFRN CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO ZINC000013656945 562981937 /nfs/dbraw/zinc/98/19/37/562981937.db2.gz CQMISPIOKWYRMZ-HFMPRLQTSA-N 0 0 463.496 4.771 3 0 JJAFRN CNC(=O)CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1 ZINC000013673650 562982906 /nfs/dbraw/zinc/98/29/06/562982906.db2.gz QNZSSHZYZBZUPX-UHFFFAOYSA-N 0 0 460.563 4.572 1 0 JJAFRN Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccccc3N(CC(=O)NC(C)(C)C)C2=O)c1 ZINC000013739674 562986553 /nfs/dbraw/zinc/98/65/53/562986553.db2.gz ALSNOSFKYCYLJH-JWQCQUIFSA-N 0 0 498.627 4.969 1 0 JJAFRN COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc3ccccc32)cc1 ZINC000013761518 562990027 /nfs/dbraw/zinc/99/00/27/562990027.db2.gz BEOPICWDIUVLRU-LJAQVGFWSA-N 0 0 466.489 4.976 1 0 JJAFRN COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3ccccc3c2)cc1 ZINC000013761519 562990053 /nfs/dbraw/zinc/99/00/53/562990053.db2.gz IDDGCVGQUZZIPY-GDLZYMKVSA-N 0 0 466.489 4.976 1 0 JJAFRN COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3ccccc3c2)cc1 ZINC000013761520 562990081 /nfs/dbraw/zinc/99/00/81/562990081.db2.gz IDDGCVGQUZZIPY-LJAQVGFWSA-N 0 0 466.489 4.976 1 0 JJAFRN O=S1(=O)c2cc(Cl)ccc2[C@H](OCc2ccc(Cl)cc2Cl)[C@@H]1Cn1ccnc1 ZINC000013775812 562990750 /nfs/dbraw/zinc/99/07/50/562990750.db2.gz DUKGVFDRGOXABO-OALUTQOASA-N 0 0 457.766 4.957 1 0 JJAFRN COc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C ZINC000013776626 562990999 /nfs/dbraw/zinc/99/09/99/562990999.db2.gz IRCLLIOYAHORDE-UHFFFAOYSA-N 0 0 467.529 4.512 1 0 JJAFRN COc1ccccc1CNC(=S)N1CCC[C@H]1C(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000013780795 562991928 /nfs/dbraw/zinc/99/19/28/562991928.db2.gz COAHLTXFZXGVPK-VWLOTQADSA-N 0 0 473.642 4.763 1 0 JJAFRN CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CC[C@@H](NC(=O)Oc3ccccc3)C2=O)c1 ZINC000013798753 562993596 /nfs/dbraw/zinc/99/35/96/562993596.db2.gz TWFLDGQXHBUTCU-XMMPIXPASA-N 0 0 486.572 4.853 1 0 JJAFRN O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH]cn2)c2ccc(Br)cc2C1 ZINC000013803073 562994600 /nfs/dbraw/zinc/99/46/00/562994600.db2.gz AFGGHSFDNGPAOO-UHFFFAOYSA-N 0 0 461.363 4.988 1 0 JJAFRN O=C([C@H]1[C@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1)N1CCOC1=O ZINC000013813766 562996068 /nfs/dbraw/zinc/99/60/68/562996068.db2.gz JTXAJEKAJALIJE-FYYLOGMGSA-N 0 0 463.896 4.835 3 0 aggregator JJAFRN CCCCCNC(=O)Nc1c(C)cccc1OC[C@H](O)Cn1cnc(-c2ccccc2)c1C ZINC000013827734 562998795 /nfs/dbraw/zinc/99/87/95/562998795.db2.gz MXQNSSSYMUXDOB-JOCHJYFZSA-N 0 0 450.583 4.919 1 0 JJAFRN CCCC[C@@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000013831747 562999420 /nfs/dbraw/zinc/99/94/20/562999420.db2.gz IVQQERPSCPHOSQ-GOSISDBHSA-N 0 0 470.875 4.829 1 0 JJAFRN CCCc1nc(-n2c(C)ccc2C)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832371 562999759 /nfs/dbraw/zinc/99/97/59/562999759.db2.gz GFFSDLNOUYEOIG-UHFFFAOYSA-N 0 0 467.577 4.631 1 0 JJAFRN CCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832655 562999897 /nfs/dbraw/zinc/99/98/97/562999897.db2.gz ZOWDYQLVMFRFBS-UHFFFAOYSA-N 0 0 471.952 4.535 1 0 JJAFRN CC(C)CCc1nn(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832713 562999996 /nfs/dbraw/zinc/99/99/96/562999996.db2.gz DVCBBLFOWZAOLW-UHFFFAOYSA-N 0 0 493.615 4.772 1 0 JJAFRN CCCCc1nn([C@H](C)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832699 563000054 /nfs/dbraw/zinc/00/00/54/563000054.db2.gz VDBADUIMECELIQ-HXUWFJFHSA-N 0 0 479.588 4.892 1 0 JJAFRN O=C(CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O)OCc1ccncc1 ZINC000013860461 563002235 /nfs/dbraw/zinc/00/22/35/563002235.db2.gz XIOSVAXZBUNJOE-NRFANRHFSA-N 0 0 451.885 4.556 1 0 JJAFRN Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@@H]3CCCCc4ccccc43)C(F)(F)F)cc12 ZINC000013977558 563005076 /nfs/dbraw/zinc/00/50/76/563005076.db2.gz SEXWDRQEUDFISX-HJPURHCSSA-N 0 0 460.452 4.629 1 0 JJAFRN CCN(CC)c1ccc(NC(=O)[C@]2(NC(=O)OCC(C)C)CCc3cccc(OC)c3C2)cc1 ZINC000013979174 563005163 /nfs/dbraw/zinc/00/51/63/563005163.db2.gz ASVVYRSSYJMTRE-MHZLTWQESA-N 0 0 467.610 4.790 1 0 JJAFRN C[C@H](Nc1nccc(N(C(=O)NCc2ccccc2Cl)c2ccc(F)cc2)n1)C(C)(C)O ZINC000014211346 563005655 /nfs/dbraw/zinc/00/56/55/563005655.db2.gz OYFLAGTUDDGREF-HNNXBMFYSA-N 0 0 457.937 4.888 1 0 JJAFRN COc1ccc([C@@H](CNC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)cc1OC ZINC000014584744 563005991 /nfs/dbraw/zinc/00/59/91/563005991.db2.gz CUXXAUBWEIJETF-AMVLLGRPSA-N 0 0 457.526 4.831 1 0 in-vitro JJAFRN CC(C)N1CC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)C1 ZINC000014959687 563008279 /nfs/dbraw/zinc/00/82/79/563008279.db2.gz ALVPSRKMFSCXAQ-UHFFFAOYSA-N 0 0 454.983 4.882 1 0 JJAFRN CC(C)[N@@H+]1CCC[C@@H]1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964652 563008741 /nfs/dbraw/zinc/00/87/41/563008741.db2.gz CPCOASVFHXAUFI-HXUWFJFHSA-N 0 0 485.650 4.739 1 0 JJAFRN Nc1nc(N)c(-c2ccc(NC(=O)CCc3ccccc3)cc2)c(COCc2ccccc2)n1 ZINC000014970737 563009658 /nfs/dbraw/zinc/00/96/58/563009658.db2.gz PAJCBTPKTYHKAX-UHFFFAOYSA-N 0 0 453.546 4.596 1 0 JJAFRN CC[C@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000014973357 563010034 /nfs/dbraw/zinc/01/00/34/563010034.db2.gz OLRNQJGCPCSVOA-IBGZPJMESA-N 0 0 451.633 4.610 1 0 in-vitro JJAFRN COc1ccc(N[C@@H]2Oc3cc4c(cc3[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H]2C)OCO4)cc1 ZINC000017255474 563014015 /nfs/dbraw/zinc/01/40/15/563014015.db2.gz XWPTTYCGUZLNFK-OIULMMOXSA-N 0 0 465.502 4.745 1 0 JJAFRN Fc1ccc([C@@H]2C[C@@H](N3CCN(CCN4CCCNC4=S)CC3)c3ccc(Cl)cc32)cc1 ZINC000022441353 563016864 /nfs/dbraw/zinc/01/68/64/563016864.db2.gz ADJUKJVEVGOWPC-LADGPHEKSA-N 0 0 473.061 4.665 1 0 JJAFRN O=C([O-])c1ccc2c(c1)[C@H](SCC[NH+]1CCN(Cc3ccccc3)CC1)c1ccccc1CO2 ZINC000022442791 563016942 /nfs/dbraw/zinc/01/69/42/563016942.db2.gz AAGQTOSVLSYVDV-HHHXNRCGSA-N 0 0 474.626 4.918 1 0 JJAFRN O=C1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000022927622 563017815 /nfs/dbraw/zinc/01/78/15/563017815.db2.gz ODGVGANRUNPGAN-MHZLTWQESA-N 0 0 454.614 4.856 1 0 JJAFRN Fc1ccc(C(OCCN2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1 ZINC000022938640 563019254 /nfs/dbraw/zinc/01/92/54/563019254.db2.gz WYPGDIUNVVQDKO-UHFFFAOYSA-N 0 0 462.544 4.765 1 0 JJAFRN CC(C)Cn1c2[nH]c(Cc3ccc(Br)cc3)nc2c(=O)n(CSc2ccccc2)c1=O ZINC000026152345 563022441 /nfs/dbraw/zinc/02/24/41/563022441.db2.gz YUIYAPCHPFOQMF-UHFFFAOYSA-N 0 0 499.434 4.645 1 0 JJAFRN Cc1noc(C)c1C[C@@](C)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1 ZINC000026166974 563023125 /nfs/dbraw/zinc/02/31/25/563023125.db2.gz VBLSYKCMQUVBJB-AVUXQAJESA-N 0 0 479.621 4.502 1 0 JJAFRN CCNC(=O)O[C@@H](CN(C)C(=O)N(CC)CC)c1cccc(OCc2ccc3ccccc3n2)c1 ZINC000026185880 563024051 /nfs/dbraw/zinc/02/40/51/563024051.db2.gz LBIJZUYBUBJNDU-VWLOTQADSA-N 0 0 478.593 4.995 1 0 JJAFRN CCOc1cc2nc(CN3CCOCC3)nc(Nc3cccc(Br)c3)c2cc1OCC ZINC000026255509 563024570 /nfs/dbraw/zinc/02/45/70/563024570.db2.gz RZZPEHGBVPTSCH-UHFFFAOYSA-N 0 0 487.398 4.766 1 0 JJAFRN COC(=O)[C@@H](Oc1nc(OC)cc(OC)n1)[C@@](C)(Oc1ccc(C(C)C)cc1)c1ccccc1 ZINC000026258317 563024665 /nfs/dbraw/zinc/02/46/65/563024665.db2.gz GJGNTDZVUULBFL-BVAGGSTKSA-N 0 0 466.534 4.532 1 0 JJAFRN O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(SC(F)(F)F)cc1 ZINC000026293876 563025901 /nfs/dbraw/zinc/02/59/01/563025901.db2.gz VMSJPXJCUPASLN-HXUWFJFHSA-N 0 0 455.461 4.844 1 0 JJAFRN [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCO[P@](=O)([O-])Oc1ccccc1Cl ZINC000026576466 563030616 /nfs/dbraw/zinc/03/06/16/563030616.db2.gz ZZMDSQISGOUNOR-HXUWFJFHSA-N 0 0 493.928 4.564 1 0 JJAFRN CN(C(=O)CNC(=O)Cc1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000026641680 563031560 /nfs/dbraw/zinc/03/15/60/563031560.db2.gz LWAKHSWFKANAFQ-UHFFFAOYSA-N 0 0 455.341 4.546 1 0 JJAFRN Cc1ccc([C@H]2C[C@@H](N3CCN(CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1 ZINC000026669078 563033235 /nfs/dbraw/zinc/03/32/35/563033235.db2.gz JRIOFYBJCTZIOW-XNMGPUDCSA-N 0 0 481.084 4.989 1 0 JJAFRN CC(C)N1CCN(CCN2CCN([C@H]3C[C@H](c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026671156 563033305 /nfs/dbraw/zinc/03/33/05/563033305.db2.gz CVLNVCXWAROBFP-RSXGOPAZSA-N 0 0 467.057 4.680 1 0 JJAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3)[C@H]3CO[C@@H](OC)[C@@H]32)OCO4)cc(OC)c1O ZINC000026736680 563034546 /nfs/dbraw/zinc/03/45/46/563034546.db2.gz SYASBYQWDNGWKR-MLYUCCCYSA-N 0 0 491.540 4.672 1 0 JJAFRN C[C@@H]1C[C@H]([C@@H](O)C(C)(C)O)O[C@@H]2C[C@@]3(C)C(=C21)C[C@H](O)[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C ZINC000026834608 563036456 /nfs/dbraw/zinc/03/64/56/563036456.db2.gz YNKJSQIXVXWFBK-IHOLEARYSA-N 0 0 488.709 4.811 1 0 JJAFRN O=[N+]([O-])C=C(NC1CCCCCCC1)NS(=O)(=O)c1cnccc1NC1CCCCCCC1 ZINC000026980242 563038606 /nfs/dbraw/zinc/03/86/06/563038606.db2.gz LBXODOOHLPBNCH-PTGBLXJZSA-N 0 0 479.647 4.663 1 0 JJAFRN COC(=O)COc1cccn2c(Cc3ccccc3-c3ccccc3)c(C(C)C)c(C(=O)C(N)=O)c12 ZINC000027191875 563041082 /nfs/dbraw/zinc/04/10/82/563041082.db2.gz BLKZRCSKXHYACS-UHFFFAOYSA-N 0 0 484.552 4.540 1 0 JJAFRN COc1ccc2c(c1)OC=C(C(=O)N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)O2 ZINC000027299109 563042270 /nfs/dbraw/zinc/04/22/70/563042270.db2.gz YNCBWOVUWXDQTL-UHFFFAOYSA-N 0 0 478.495 4.520 1 0 JJAFRN CC(=O)Nc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1 ZINC000027436800 563044230 /nfs/dbraw/zinc/04/42/30/563044230.db2.gz QKJCDMHPZOENND-UHFFFAOYSA-N 0 0 487.003 4.854 1 0 JJAFRN CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 ZINC000027551704 563046121 /nfs/dbraw/zinc/04/61/21/563046121.db2.gz QGBIFMJAQARMNQ-LHJASFMCSA-N 0 0 456.595 4.740 1 0 JJAFRN CCOC(=O)OCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)ccc1S(C)(=O)=O ZINC000027554877 563046301 /nfs/dbraw/zinc/04/63/01/563046301.db2.gz DYPLFGHJYXUMHQ-UHFFFAOYSA-N 0 0 482.480 4.943 1 0 JJAFRN COc1ccc(/C=C/C(=O)O[C@H]2CCC[C@H](OC(=O)/C=C/c3ccc(OC)c(OC)c3)C2)cc1OC ZINC000027559106 563046594 /nfs/dbraw/zinc/04/65/94/563046594.db2.gz LWJOJAILSAAULD-VVUWPOQKSA-N 0 0 496.556 4.845 1 0 JJAFRN COc1ccc(/C=C/C(=O)O[C@@H]2CCC[C@H](OC(=O)/C=C\c3ccc(OC)c(OC)c3)C2)cc1OC ZINC000027559968 563046686 /nfs/dbraw/zinc/04/66/86/563046686.db2.gz LWJOJAILSAAULD-SCMCQPLCSA-N 0 0 496.556 4.845 1 0 JJAFRN COc1cc(C(=O)C(=O)N2CCCC[C@@H]2C(=O)OCCCCC2CCCCC2)cc(OC)c1OC ZINC000027563114 563046986 /nfs/dbraw/zinc/04/69/86/563046986.db2.gz YLIUXWNHHRSUMF-OAQYLSRUSA-N 0 0 489.609 4.570 1 0 JJAFRN CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)N1CCCC1)NC(=O)Nc1cccc(OC)c1 ZINC000027657599 563049321 /nfs/dbraw/zinc/04/93/21/563049321.db2.gz DTSANQSRTBGPPK-XMMPIXPASA-N 0 0 488.673 4.797 1 0 JJAFRN CCCOc1c(NC(=O)N(C)O)cc([C@@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC ZINC000027720070 563050292 /nfs/dbraw/zinc/05/02/92/563050292.db2.gz INTBCVQSXXPZPS-RBUKOAKNSA-N 0 0 490.553 4.956 1 0 JJAFRN CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCO1 ZINC000028087861 563055496 /nfs/dbraw/zinc/05/54/96/563055496.db2.gz ANDLTDXLDXVFIY-UHFFFAOYSA-N 0 0 498.370 4.711 1 0 JJAFRN COCC1(O)[C@H](O)CC(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H]1O ZINC000028126410 563057000 /nfs/dbraw/zinc/05/70/00/563057000.db2.gz ITDXDKBBUUFLQL-SSILILMLSA-N 0 0 464.687 4.526 1 0 JJAFRN COc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1Br ZINC000028473661 563065710 /nfs/dbraw/zinc/06/57/10/563065710.db2.gz ZHNCZVOTKWGFJA-UHFFFAOYSA-N 0 0 450.340 4.778 1 0 JJAFRN CS(=O)(=O)Oc1ccc([C@@H]2[C@@H](CC[C@@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1 ZINC000028528761 563068350 /nfs/dbraw/zinc/06/83/50/563068350.db2.gz KHHAYRQKHXESOJ-WXFUMESZSA-N 0 0 487.524 4.521 1 0 JJAFRN COc1cc2ncnc(Oc3ccc(NC(=O)NC(=O)c4ccccc4C)cc3)c2cc1OC ZINC000028572634 563071458 /nfs/dbraw/zinc/07/14/58/563071458.db2.gz PEPJPELNFRAZNQ-UHFFFAOYSA-N 0 0 458.474 4.710 1 0 JJAFRN C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12 ZINC000028640442 563072173 /nfs/dbraw/zinc/07/21/73/563072173.db2.gz FGIYCQIAITURAD-LBPRGKRZSA-N 0 0 458.898 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JJAFRN CC(C)c1cccc(-c2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1 ZINC000040405473 563140000 /nfs/dbraw/zinc/14/00/00/563140000.db2.gz OOXSUTUNFVTPJD-UHFFFAOYSA-N 0 0 498.612 4.638 1 0 JJAFRN CS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000040424268 563142751 /nfs/dbraw/zinc/14/27/51/563142751.db2.gz FSGKVHCWDKUUMJ-UHFFFAOYSA-N 0 0 488.531 4.738 1 0 JJAFRN COC(=O)c1ccccc1N1C(=O)O[C@H](COC(=O)Cc2ccccc2)[C@H]1CCCc1ccccc1 ZINC000040566906 563145870 /nfs/dbraw/zinc/14/58/70/563145870.db2.gz KROWLDBAACHVBV-CLJLJLNGSA-N 0 0 487.552 4.976 1 0 JJAFRN C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2ccccn2)CC1 ZINC000040640390 563147217 /nfs/dbraw/zinc/14/72/17/563147217.db2.gz WPIUGWPHZRJCKU-CHQCSSIGSA-N 0 0 485.672 4.863 1 0 JJAFRN CC(=O)Nc1cc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)[O-])c1 ZINC000040848259 563149607 /nfs/dbraw/zinc/14/96/07/563149607.db2.gz VYGMEGYBTCBOAW-NVQXNPDNSA-N 0 0 494.975 4.969 1 0 JJAFRN COC(=O)[C@@H](Cc1ccccc1)NC(=O)C(c1cccs1)(c1ccccc1)c1ccccc1 ZINC000040860576 563149932 /nfs/dbraw/zinc/14/99/32/563149932.db2.gz FBGBARFYVZGCEW-XMMPIXPASA-N 0 0 455.579 4.983 1 0 JJAFRN C[C@@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1)CC(C)(C)C ZINC000040892281 563153295 /nfs/dbraw/zinc/15/32/95/563153295.db2.gz WKAVKBQZJLOIFP-XLWCSTDLSA-N 0 0 471.363 4.655 1 0 JJAFRN O=C(NCCCCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 ZINC000040895234 563153801 /nfs/dbraw/zinc/15/38/01/563153801.db2.gz RRZMMBYJJHWKDO-SANMLTNESA-N 0 0 469.585 4.799 1 0 JJAFRN C[C@@H]1CN([C@@H](c2ccccc2)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000040915084 563155390 /nfs/dbraw/zinc/15/53/90/563155390.db2.gz LZCZUKPEJQUQJF-RLWLMLJZSA-N 0 0 463.647 4.864 1 0 JJAFRN CCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccccc2)n1 ZINC000040915380 563155460 /nfs/dbraw/zinc/15/54/60/563155460.db2.gz JQMJIQDOJHINRD-UHFFFAOYSA-N 0 0 452.558 4.979 1 0 JJAFRN CCCCOc1nc2c(ncn2Cc2c(F)ccc(Cl)c2F)c(NCc2cccnc2)n1 ZINC000040916884 563155736 /nfs/dbraw/zinc/15/57/36/563155736.db2.gz PPNSWKUAQGWXCD-UHFFFAOYSA-N 0 0 458.900 4.992 1 0 JJAFRN COc1ccc(-c2nnc3c(n2)c(-c2cc(OC)c(OC)c(OC)c2)nn3-c2cccc(OC)c2)cc1 ZINC000040917834 563155972 /nfs/dbraw/zinc/15/59/72/563155972.db2.gz DUVYKHXRBBJYJH-UHFFFAOYSA-N 0 0 499.527 4.588 1 0 JJAFRN CCO[C@@H](Cc1ccc(OCC[N@H+]2CC=C(c3ccccc3C(F)(F)F)CC2)cc1)C(=O)[O-] ZINC000040918347 563156186 /nfs/dbraw/zinc/15/61/86/563156186.db2.gz WSRNUWPUHUILDY-QHCPKHFHSA-N 0 0 463.496 4.906 1 0 JJAFRN CCO[C@H](Cc1ccc(OCC[N@H+]2CC=C(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)[O-] ZINC000040918940 563156470 /nfs/dbraw/zinc/15/64/70/563156470.db2.gz DORWILXWIYVQKT-HSZRJFAPSA-N 0 0 463.496 4.906 1 0 JJAFRN CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CC[NH+](Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000040933387 563156834 /nfs/dbraw/zinc/15/68/34/563156834.db2.gz AKOMTXXTGOMZDI-UHFFFAOYSA-N 0 0 473.573 4.712 1 0 JJAFRN C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCCC2)c1 ZINC000040933851 563157077 /nfs/dbraw/zinc/15/70/77/563157077.db2.gz BNJKKTXCOINHEU-QGZVFWFLSA-N 0 0 485.547 4.734 1 0 JJAFRN CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccc3c(c2)OCCO3)C(C)(C)C)c1O ZINC000040951061 563159594 /nfs/dbraw/zinc/15/95/94/563159594.db2.gz WSQASCUSNKZRGM-FQEVSTJZSA-N 0 0 483.594 4.660 1 0 JJAFRN COc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1Oc1ccnc2[nH]c(=O)[nH]c21 ZINC000040954369 563160472 /nfs/dbraw/zinc/16/04/72/563160472.db2.gz PQUDYQANVCTVJR-UHFFFAOYSA-N 0 0 459.384 4.715 1 0 JJAFRN O=c1[nH]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccccc1)[C@@H]2c1ccc(Cl)cc1 ZINC000040957275 563161116 /nfs/dbraw/zinc/16/11/16/563161116.db2.gz NWFCDRFDWVDULQ-IBGZPJMESA-N 0 0 467.916 4.807 1 0 JJAFRN O=c1[nH]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccccc1)[C@H]2c1ccc(Cl)cc1 ZINC000040957272 563161121 /nfs/dbraw/zinc/16/11/21/563161121.db2.gz NWFCDRFDWVDULQ-LJQANCHMSA-N 0 0 467.916 4.807 1 0 JJAFRN CCOC(=O)c1sc2c(c1N)S(=O)(=O)c1ccc(Cl)cc1N2c1cccc(OC)c1 ZINC000040972464 563161301 /nfs/dbraw/zinc/16/13/01/563161301.db2.gz FEQFEZUONFPJAR-UHFFFAOYSA-N 0 0 464.952 4.785 1 0 JJAFRN O=C(Nc1ncc(-c2ccccc2C(F)(F)F)cn1)N1CCC2(CC1)OC(=O)c1ccccc12 ZINC000040975966 563162018 /nfs/dbraw/zinc/16/20/18/563162018.db2.gz NAQDRMCFXQUHPS-UHFFFAOYSA-N 0 0 468.435 4.856 1 0 JJAFRN O=C(Nc1cc(F)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c32)cc1F ZINC000040976708 563162118 /nfs/dbraw/zinc/16/21/18/563162118.db2.gz QOMDSYKBBFHKFL-UHFFFAOYSA-N 0 0 465.338 4.985 1 0 JJAFRN CCOC(=O)c1cnn2c1nccc2-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000041739025 563162624 /nfs/dbraw/zinc/16/26/24/563162624.db2.gz YCAVTOUTYRMOGQ-UHFFFAOYSA-N 0 0 454.408 4.844 1 0 in-vivo JJAFRN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)N(C)C2CCCCC2)cc1OC ZINC000042891198 563163580 /nfs/dbraw/zinc/16/35/80/563163580.db2.gz BADLGKGMDLCRRC-XMMPIXPASA-N 0 0 496.648 4.654 1 0 JJAFRN CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000043014654 563164429 /nfs/dbraw/zinc/16/44/29/563164429.db2.gz ALBJJCQBALDOKO-FYYLOGMGSA-N 0 0 463.361 4.590 1 0 JJAFRN Cc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2C)cc1/C=C/n1cnc2c1ncnc2NC1CC1 ZINC000043024140 563165337 /nfs/dbraw/zinc/16/53/37/563165337.db2.gz RPZKBXDJFLRVCM-ZHACJKMWSA-N 0 0 470.581 4.620 1 0 JJAFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C1CCCCCC1 ZINC000043076932 563166698 /nfs/dbraw/zinc/16/66/98/563166698.db2.gz CRCPFDJDGRZJOW-NDEPHWFRSA-N 0 0 474.557 4.526 1 0 JJAFRN O=C(Cc1csc(NC(=O)c2ccc(Cl)cc2)n1)Nc1ccc(-n2ccccc2=O)cc1F ZINC000043076938 563166716 /nfs/dbraw/zinc/16/67/16/563166716.db2.gz XDWOSSGQLPEBJH-UHFFFAOYSA-N 0 0 482.924 4.520 1 0 JJAFRN CCOC(=O)c1cc2cc3c(cc2nc1NC(=O)Nc1ccc(Br)cc1)OCO3 ZINC000043151173 563167920 /nfs/dbraw/zinc/16/79/20/563167920.db2.gz RHVQPMVCAYIBGY-UHFFFAOYSA-N 0 0 458.268 4.547 1 0 JJAFRN O=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccnnc2)CC1 ZINC000043203620 563168679 /nfs/dbraw/zinc/16/86/79/563168679.db2.gz OLGOESKHTHMVLF-UHFFFAOYSA-N 0 0 480.410 4.620 1 0 JJAFRN CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CC[N@@H+](CCC(=O)[O-])CC4)no2)cc1Cl ZINC000043206422 563168752 /nfs/dbraw/zinc/16/87/52/563168752.db2.gz LQLCBKNCYQPZER-UHFFFAOYSA-N 0 0 455.942 4.720 1 0 JJAFRN CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@]45C=CC(=O)O[C@@H]4O5)C[C@H]4O[C@@]432)C1 ZINC000044350761 563172193 /nfs/dbraw/zinc/17/21/93/563172193.db2.gz ZBFLTNCTWZETTJ-OLLPRNCFSA-N 0 0 484.633 4.943 1 0 JJAFRN CCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(-c2ccc(OC)cc2)c1 ZINC000045194336 563177079 /nfs/dbraw/zinc/17/70/79/563177079.db2.gz KGQUINXFZZZFNU-DFBJGRDBSA-N 0 0 460.574 4.714 1 0 JJAFRN COC(=O)c1cccc(CN(CCC(O)(C(F)(F)F)C(F)(F)F)C(=O)CC2CCCC2)c1 ZINC000045231348 563181459 /nfs/dbraw/zinc/18/14/59/563181459.db2.gz XAXLTOLCAWETJC-UHFFFAOYSA-N 0 0 469.422 4.628 1 0 JJAFRN O=C(c1ccc2ccccc2c1)N1CCC[C@@H](CNc2nccc(-n3cnc4ccccc43)n2)C1 ZINC000045261612 563183354 /nfs/dbraw/zinc/18/33/54/563183354.db2.gz JSQBFFDQKUJAHX-FQEVSTJZSA-N 0 0 462.557 4.933 1 0 JJAFRN CC(C)CCn1cc2c(n1)nc(NC(=O)Cc1ccc(C(F)(F)F)cc1)n1nc(-c3ccco3)nc21 ZINC000045283854 563183522 /nfs/dbraw/zinc/18/35/22/563183522.db2.gz ZLVKAFAJRCAQAS-UHFFFAOYSA-N 0 0 497.481 4.980 1 0 JJAFRN COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cn3)c2cc1OC ZINC000045284495 563183616 /nfs/dbraw/zinc/18/36/16/563183616.db2.gz WKSPEMJYGRTLBW-UHFFFAOYSA-N 0 0 485.500 4.913 1 0 JJAFRN COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)nc3)c2cc1OC ZINC000045300246 563185436 /nfs/dbraw/zinc/18/54/36/563185436.db2.gz ULCVHEVQLQZYIP-UHFFFAOYSA-N 0 0 485.500 4.913 1 0 JJAFRN CC(C)CCn1cc2c(n1)nc(NC(=O)Cc1cccc(Cl)c1)n1nc(-c3ccco3)nc21 ZINC000045300849 563185678 /nfs/dbraw/zinc/18/56/78/563185678.db2.gz YNOOWRUDBQSIPX-UHFFFAOYSA-N 0 0 463.929 4.615 1 0 JJAFRN O=C(NCc1cccs1)[C@H](Cc1ccccc1)Nc1ccnc(NCCc2ccc(F)cc2)n1 ZINC000045303123 563187142 /nfs/dbraw/zinc/18/71/42/563187142.db2.gz ZCADNJRNGXBXEJ-QHCPKHFHSA-N 0 0 475.593 4.671 1 0 JJAFRN Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nccc(Nc4cccc5n[nH]cc54)n3)cc2)cc1 ZINC000045319275 563187824 /nfs/dbraw/zinc/18/78/24/563187824.db2.gz VKWKQDJJTVXAGZ-UHFFFAOYSA-N 0 0 471.546 4.949 1 0 JJAFRN Cc1ccc(CNC(=O)/C=C\C(=O)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000045337527 563190509 /nfs/dbraw/zinc/19/05/09/563190509.db2.gz TUZOZYZKPGNIPH-CPWWBXQMSA-N 0 0 488.031 4.755 1 0 JJAFRN O=C(Nc1ccncc1)Nc1ccc(-c2nc3ccsc3c(N3C[C@H]4CC[C@@H](C3)O4)n2)cc1 ZINC000045348745 563191494 /nfs/dbraw/zinc/19/14/94/563191494.db2.gz BOCKHNDSVLBIHB-KDURUIRLSA-N 0 0 458.547 4.765 1 0 JJAFRN NC(=O)Cc1c(C(=O)NCc2ccc(F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000045349707 563191660 /nfs/dbraw/zinc/19/16/60/563191660.db2.gz LZNNELBXRLAIIF-UHFFFAOYSA-N 0 0 497.357 4.943 1 0 JJAFRN O=C(COc1ccc(Cl)cc1)N1CCN(c2nc(-c3ccccc3)nc3sc(F)cc32)CC1 ZINC000045355418 563192293 /nfs/dbraw/zinc/19/22/93/563192293.db2.gz GEAWHPFLYDKSHR-UHFFFAOYSA-N 0 0 482.968 4.878 1 0 JJAFRN NC(=O)Nc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1 ZINC000045375320 563194224 /nfs/dbraw/zinc/19/42/24/563194224.db2.gz KGMIRTFSABJRLL-UHFFFAOYSA-N 0 0 465.460 4.944 1 0 JJAFRN C[C@@H](CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000045386310 563194514 /nfs/dbraw/zinc/19/45/14/563194514.db2.gz DPYUFQCUTCRCNH-IBGZPJMESA-N 0 0 491.579 4.738 1 0 JJAFRN O=C(OC[C@]1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)C(c1ccccc1)c1ccccc1 ZINC000045495583 563195640 /nfs/dbraw/zinc/19/56/40/563195640.db2.gz WTOUPYGYBQKWHS-DWRQWFAISA-N 0 0 480.919 4.916 1 0 JJAFRN C[C@H](O)CNc1nccc(-n2ccnc2-c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)n1 ZINC000049089275 563201894 /nfs/dbraw/zinc/20/18/94/563201894.db2.gz ACJVEFZYWWBNDC-HNNXBMFYSA-N 0 0 497.481 4.785 1 0 JJAFRN CS(=O)(=O)c1ccc([C@@H](CC2CCOCC2)C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 ZINC000049803842 563204192 /nfs/dbraw/zinc/20/41/92/563204192.db2.gz GEPMNRBHCPMKPW-OAQYLSRUSA-N 0 0 488.606 4.892 1 0 JJAFRN Cc1nc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)sc1C(C)C ZINC000049807740 563204292 /nfs/dbraw/zinc/20/42/92/563204292.db2.gz KAEBSINJRWJYCG-LJQANCHMSA-N 0 0 450.626 4.517 1 0 JJAFRN ON1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1 ZINC000049850518 563204402 /nfs/dbraw/zinc/20/44/02/563204402.db2.gz UBSGMEAIJQLDHM-UHFFFAOYSA-N 0 0 499.406 4.627 1 0 JJAFRN CCCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@]45C=CC(=O)O[C@H]4O5)C[C@H]4O[C@@]432)C1 ZINC000049872441 563204473 /nfs/dbraw/zinc/20/44/73/563204473.db2.gz UPJRAHLUSLORRM-BPVPIKLMSA-N 0 0 470.606 4.697 1 0 JJAFRN COc1ccc([C@@H]2CC(c3ccc(Br)c(Br)c3)=NN2C(N)=S)cc1 ZINC000053243200 563205345 /nfs/dbraw/zinc/20/53/45/563205345.db2.gz BFMZMSOVKUBSHF-INIZCTEOSA-N 0 0 469.202 4.615 1 0 JJAFRN Cc1cccc(-c2nn(C(=S)Nc3cccc(C(N)=O)c3)cc2-c2ccnc3ccccc32)n1 ZINC000053298883 563205751 /nfs/dbraw/zinc/20/57/51/563205751.db2.gz SBZASLLDLRWBQV-UHFFFAOYSA-N 0 0 464.554 4.813 1 0 JJAFRN Cn1nnnc1SCC(=O)Nc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2C)cc1 ZINC000058502119 563206667 /nfs/dbraw/zinc/20/66/67/563206667.db2.gz ZDIPQCJKMKZHOX-UHFFFAOYSA-N 0 0 481.585 4.675 1 0 JJAFRN 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Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC(C)(C)C)Cc3ccco3)cc12 ZINC000006552378 562937576 /nfs/dbraw/zinc/93/75/76/562937576.db2.gz XDIYFNVKFHSGPL-UHFFFAOYSA-N 0 0 450.564 4.546 3 0 JJAFRN COc1cc(Nc2ncc3c(C)nc(-c4cccc(Br)c4)n3n2)cc(OC)c1OC ZINC000006716392 562938096 /nfs/dbraw/zinc/93/80/96/562938096.db2.gz OPHVXMFZPABPCU-UHFFFAOYSA-N 0 0 470.327 4.632 1 0 JJAFRN Cc1nc2ccc(S(=O)(=O)N(CC(=O)Nc3ccc(F)cc3F)Cc3ccccc3)cc2s1 ZINC000008604638 562946460 /nfs/dbraw/zinc/94/64/60/562946460.db2.gz IRRUTARYAJZBAA-UHFFFAOYSA-N 0 0 487.553 4.713 1 0 JJAFRN O=C(c1cccc(Cl)c1)N1CCC(=O)N([C@@H](COCc2ccccc2)Cc2ccccc2)CC1 ZINC000008680204 562950834 /nfs/dbraw/zinc/95/08/34/562950834.db2.gz MGWSEADVGAXVBW-AREMUKBSSA-N 0 0 477.004 4.843 3 0 JJAFRN COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)N[C@H](C)C1CCCCC1)C2=O ZINC000008681973 562951363 /nfs/dbraw/zinc/95/13/63/562951363.db2.gz BWGFZZHEFHFUHB-CPKIHRHESA-N 0 0 467.518 4.804 1 0 JJAFRN O=C(NC1CCCC1)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2 ZINC000008681991 562951377 /nfs/dbraw/zinc/95/13/77/562951377.db2.gz CJRLDGWINAOOLW-LEWJYISDSA-N 0 0 474.307 4.532 1 0 JJAFRN O=C(c1cccc(F)c1)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@H]1CCCO1 ZINC000011976095 562958039 /nfs/dbraw/zinc/95/80/39/562958039.db2.gz AFBQGJFJFHJACG-AREMUKBSSA-N 0 0 489.591 4.521 1 0 JJAFRN COc1ccc(CNC(=O)[C@@H]2CC=C[C@@H]3CCN(Cc4ccc(Cl)c(Cl)c4)C(=O)[C@H]23)cc1 ZINC000012478669 562960235 /nfs/dbraw/zinc/96/02/35/562960235.db2.gz ZLLCGWMGVLVSJR-XQFWAAQXSA-N 0 0 473.400 4.859 3 0 JJAFRN Cc1csc(N[C@@H](C)c2nc3cc(Cl)c(N4CCCCC4)cc3n2CCOCCO)n1 ZINC000012507297 562960454 /nfs/dbraw/zinc/96/04/54/562960454.db2.gz KNNWBHQZWQVMTL-INIZCTEOSA-N 0 0 464.035 4.627 3 0 JJAFRN O=C(c1cccs1)N(Cc1cccnc1)C(=S)N(Cc1cccnc1)C(=O)c1cccs1 ZINC000012947538 562961013 /nfs/dbraw/zinc/96/10/13/562961013.db2.gz YGJAPNBDISSOHW-UHFFFAOYSA-N 0 0 478.624 4.870 1 0 JJAFRN COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1 ZINC000013025778 562961202 /nfs/dbraw/zinc/96/12/02/562961202.db2.gz QPVXGDQEVHBJSA-DEOSSOPVSA-N 0 0 466.509 4.883 1 0 JJAFRN COc1ccc([N-]S(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000013441441 562963345 /nfs/dbraw/zinc/96/33/45/562963345.db2.gz DVALOPXWVWHIHY-GOSISDBHSA-N 0 0 492.066 4.957 1 0 JJAFRN Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2O)n1 ZINC000013442874 562963767 /nfs/dbraw/zinc/96/37/67/562963767.db2.gz FRKLXQVPIVHUTQ-UHFFFAOYSA-N 0 0 498.564 4.606 1 0 JJAFRN CSc1c([S@@](C)=O)[nH]c2cc(Br)c(Br)c(Br)c21 ZINC000013449796 562964559 /nfs/dbraw/zinc/96/45/59/562964559.db2.gz LLQFIYRWIPLTTL-KRWDZBQOSA-N 0 0 462.026 4.915 1 0 JJAFRN COc1ccc(C2=C(C(N)=O)[C@@H](c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1 ZINC000013473501 562966274 /nfs/dbraw/zinc/96/62/74/562966274.db2.gz VTWIDXWGZLFOJM-AREMUKBSSA-N 0 0 459.498 4.632 1 0 JJAFRN COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(-c5ccccc5)cc4)CC3)c2cc1OC ZINC000013474781 562966819 /nfs/dbraw/zinc/96/68/19/562966819.db2.gz OAVBAZINNJPEFY-UHFFFAOYSA-N 0 0 469.545 4.668 1 0 JJAFRN CC/C=C(/C1=NO[C@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1)c1ccccc1 ZINC000013489873 562968962 /nfs/dbraw/zinc/96/89/62/562968962.db2.gz XQLRHYYSOWPDHC-PMYPYTKXSA-N 0 0 475.570 4.578 1 0 JJAFRN O=C(c1cc2ccc(O)cc2o1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)CCO2 ZINC000013493124 562970236 /nfs/dbraw/zinc/97/02/36/562970236.db2.gz AGOUXYCQPXDRIN-SANMLTNESA-N 0 0 464.477 4.660 1 0 JJAFRN CCOP(=O)(Cc1ccc(NC(=O)[C@H]2Cc3cc4c(cc3C(=O)CS2)OCO4)cc1)OCC ZINC000013556814 562973785 /nfs/dbraw/zinc/97/37/85/562973785.db2.gz RTMPLJPIIZLITG-JOCHJYFZSA-N 0 0 491.502 4.661 1 0 JJAFRN COc1cc2c(cc1OCCCN1CCOCC1)ncnc2Nc1cccc2c(Cl)coc21 ZINC000013559417 562974900 /nfs/dbraw/zinc/97/49/00/562974900.db2.gz NARYDJIDKAGQQC-UHFFFAOYSA-N 0 0 468.941 4.883 1 0 JJAFRN COc1ccc2c(-c3ccnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cnn2n1 ZINC000013582633 562975849 /nfs/dbraw/zinc/97/58/49/562975849.db2.gz PHJRPJMEZGTTKC-UHFFFAOYSA-N 0 0 454.334 4.976 1 0 JJAFRN COc1ccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OC ZINC000013585691 562976349 /nfs/dbraw/zinc/97/63/49/562976349.db2.gz JRCSJLWBWPGQBW-UHFFFAOYSA-N 0 0 464.543 4.539 1 0 JJAFRN Cc1cn(Cc2ccc3c(c2)OCO3)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12 ZINC000013589722 562978193 /nfs/dbraw/zinc/97/81/93/562978193.db2.gz UHUZDJMHKDQSSG-UHFFFAOYSA-N 0 0 470.312 4.919 1 0 JJAFRN CNC(=O)C(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1 ZINC000013602405 562978428 /nfs/dbraw/zinc/97/84/28/562978428.db2.gz UYKNJUWLEGEXBB-UHFFFAOYSA-N 0 0 486.160 4.517 1 0 JJAFRN Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3[C@H]4O)CC1)C(=O)OC2 ZINC000013612823 562979705 /nfs/dbraw/zinc/97/97/05/562979705.db2.gz YWOVJKPYCWLZKZ-MUUNZHRXSA-N 0 0 483.568 4.617 1 0 JJAFRN COc1cc([C@@H]2c3[nH]c4ccccc4c3[C@@H](Nc3ccc(O)cc3)[C@H]3COC(=O)N32)cc(OC)c1O ZINC000013652055 562981822 /nfs/dbraw/zinc/98/18/22/562981822.db2.gz GEOBICIIDCDKNG-HFRGRHLUSA-N 0 0 487.512 4.673 1 0 JJAFRN CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@]21CC(c2ccc(Cl)cc2)=NO1 ZINC000013660421 562982064 /nfs/dbraw/zinc/98/20/64/562982064.db2.gz DRFRKBFXLIYSKF-RUZDIDTESA-N 0 0 470.928 4.635 3 0 JJAFRN O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@@]21CC(c2ccccc2)=NO1 ZINC000013660496 562982068 /nfs/dbraw/zinc/98/20/68/562982068.db2.gz PSKFXLOBYRBVIG-SANMLTNESA-N 0 0 476.916 4.747 3 0 JJAFRN CCCn1c2cc(-c3ccc(O[C@@H](C)C(=O)Nc4ccc(F)cc4)cc3)[nH]c2c(=O)n(CCC)c1=O ZINC000013678692 562983802 /nfs/dbraw/zinc/98/38/02/562983802.db2.gz IJWAXAZVNVPWBR-KRWDZBQOSA-N 0 0 492.551 4.523 1 0 JJAFRN COc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@@H](CC2CCCCC2)C(=O)OC(C)(C)C)c1 ZINC000013729606 562985156 /nfs/dbraw/zinc/98/51/56/562985156.db2.gz ZMQIDWPFODXJQW-ZEQRLZLVSA-N 0 0 486.653 4.529 1 0 JJAFRN CCCc1ccc(C(=O)N(CCN2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1 ZINC000013739997 562986643 /nfs/dbraw/zinc/98/66/43/562986643.db2.gz JWGAFPHAKJMGER-UHFFFAOYSA-N 0 0 458.606 4.512 1 0 JJAFRN CCCC(=O)c1cnc2c(OCCOCCOCCO)cccc2c1Nc1ccccc1C ZINC000013742266 562987326 /nfs/dbraw/zinc/98/73/26/562987326.db2.gz MMQIHPMIJVLHMW-UHFFFAOYSA-N 0 0 452.551 4.674 1 0 JJAFRN CCCCc1nc(-c2ncccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013742392 562987502 /nfs/dbraw/zinc/98/75/02/562987502.db2.gz OZIKPLMKZGGDBG-UHFFFAOYSA-N 0 0 493.571 4.970 1 0 JJAFRN CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccccc1CCc1nn[nH]n1 ZINC000013744128 562987818 /nfs/dbraw/zinc/98/78/18/562987818.db2.gz UXECUVSLWWKGBH-UHFFFAOYSA-N 0 0 462.525 4.907 1 0 JJAFRN CCCCCC[C@@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC ZINC000013779845 562991613 /nfs/dbraw/zinc/99/16/13/562991613.db2.gz FGGZMWKYWUHDBI-SPHOGXRMSA-N 0 0 499.737 4.539 1 0 JJAFRN C/C=C/CC[C@H]1[C@H](C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)C[N@H+]1CC(=O)N(CCCC)CCCC ZINC000013780890 562991961 /nfs/dbraw/zinc/99/19/61/562991961.db2.gz LJAJVLFIUBQRPL-WZIUVIDRSA-N 0 0 472.626 4.669 1 0 JJAFRN COc1ccccc1CNC(=S)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)Cc1ccccc1 ZINC000013780793 562991978 /nfs/dbraw/zinc/99/19/78/562991978.db2.gz JNRNSEGOJLSRAH-SANMLTNESA-N 0 0 487.669 4.504 1 0 JJAFRN CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CC[C@@H](NC(=O)Nc3ccccc3)C2=O)c1 ZINC000013798713 562993594 /nfs/dbraw/zinc/99/35/94/562993594.db2.gz OHVWQUZSKDZOLZ-XMMPIXPASA-N 0 0 485.588 4.886 1 0 JJAFRN O=C1[C@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)SCCN1Cc1c[nH]c2ccccc12 ZINC000013801555 562994075 /nfs/dbraw/zinc/99/40/75/562994075.db2.gz JEZUIQYFKOKBQK-KAYWLYCHSA-N 0 0 483.637 4.999 1 0 JJAFRN CCCCCNC(=O)Nc1c(C)cccc1OC[C@@H](O)Cn1cnc(-c2ccccc2)c1C ZINC000013827731 562998801 /nfs/dbraw/zinc/99/88/01/562998801.db2.gz MXQNSSSYMUXDOB-QFIPXVFZSA-N 0 0 450.583 4.919 1 0 JJAFRN CC(C)C[C@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000013831756 562999379 /nfs/dbraw/zinc/99/93/79/562999379.db2.gz GWHMRGHCMPTCMG-SFHVURJKSA-N 0 0 470.875 4.685 1 0 JJAFRN CCSc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832262 562999601 /nfs/dbraw/zinc/99/96/01/562999601.db2.gz WFKIAURHDAAYMT-UHFFFAOYSA-N 0 0 470.558 4.830 1 0 JJAFRN CCCc1nc(-n2cccc2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832354 562999661 /nfs/dbraw/zinc/99/96/61/562999661.db2.gz ASWSXBZILNVDRW-UHFFFAOYSA-N 0 0 481.560 4.698 1 0 JJAFRN CCCCc1nn(-c2cccc(Cl)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832636 562999861 /nfs/dbraw/zinc/99/98/61/562999861.db2.gz UVRVYMFBLYRJGL-UHFFFAOYSA-N 0 0 485.979 4.925 1 0 JJAFRN CC(C)n1cnc2c1nc(N1CCC[C@@H]1CO)nc2N(Cc1ccccc1)Cc1ccccc1 ZINC000013834632 563001098 /nfs/dbraw/zinc/00/10/98/563001098.db2.gz IHQBKVAPIQIMIY-HSZRJFAPSA-N 0 0 456.594 4.575 1 0 JJAFRN Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@H]3CCCCc4ccccc43)C(F)(F)F)cc12 ZINC000013977562 563005034 /nfs/dbraw/zinc/00/50/34/563005034.db2.gz SEXWDRQEUDFISX-MWTRTKDXSA-N 0 0 460.452 4.629 1 0 JJAFRN Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@H]3CCCc4c(Cl)cccc43)C(F)(F)F)cc12 ZINC000013977593 563005036 /nfs/dbraw/zinc/00/50/36/563005036.db2.gz AFAYAMYPKWRICU-DMZKTXOQSA-N 0 0 480.870 4.892 1 0 JJAFRN O=C1Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2[C@@]12c1c(cc(O)cc1O)O[C@@H]2c1ccc(O)cc1 ZINC000014887090 563006443 /nfs/dbraw/zinc/00/64/43/563006443.db2.gz YOJXOIWMUVWNAB-JKFOSBIYSA-N 0 0 496.471 4.724 1 0 endogenous,in-man JJAFRN Nc1nc(Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1C(=O)c1c(F)cccc1F ZINC000014945647 563006658 /nfs/dbraw/zinc/00/66/58/563006658.db2.gz GGKWBLVTSZVDLR-UHFFFAOYSA-N 0 0 480.496 4.717 1 0 JJAFRN Cn1cncc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C ZINC000014955627 563007438 /nfs/dbraw/zinc/00/74/38/563007438.db2.gz HQGCUZWLQSVONB-VWLOTQADSA-N 0 0 479.367 4.654 1 0 JJAFRN CC(C)[N@@H+]1CCC[C@H]1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964657 563008798 /nfs/dbraw/zinc/00/87/98/563008798.db2.gz CPCOASVFHXAUFI-FQEVSTJZSA-N 0 0 485.650 4.739 1 0 JJAFRN CC[NH+](CC)CCCNc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964587 563008804 /nfs/dbraw/zinc/00/88/04/563008804.db2.gz HXBHSMRZDMRWBV-UHFFFAOYSA-N 0 0 473.639 4.517 1 0 JJAFRN CC[NH+](CC)CCCNc1cc(C)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964595 563008814 /nfs/dbraw/zinc/00/88/14/563008814.db2.gz SBCYYARRPMFCGH-UHFFFAOYSA-N 0 0 473.639 4.517 1 0 JJAFRN CC[NH+](CC)[C@H](C)/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964878 563008928 /nfs/dbraw/zinc/00/89/28/563008928.db2.gz SVEYIEQULKKJJJ-QXPKXGMISA-N 0 0 474.598 4.947 1 0 JJAFRN CC[NH+](CC)CCCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964935 563009129 /nfs/dbraw/zinc/00/91/29/563009129.db2.gz BQMBKJNWEINKHF-UHFFFAOYSA-N 0 0 458.624 4.729 1 0 JJAFRN CCCCC[C@H]1CN(Cc2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1 ZINC000015935271 563011954 /nfs/dbraw/zinc/01/19/54/563011954.db2.gz MUMLFVVYXASWEY-WIOPSUGQSA-N 0 0 452.595 4.565 3 0 JJAFRN Cc1ccc(-c2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(-c6ccc(C)cc6)nn5)O4)O3)nn2)cc1 ZINC000015941100 563012485 /nfs/dbraw/zinc/01/24/85/563012485.db2.gz YUCBYCREPOLECN-ZBVBGGFBSA-N 0 0 484.604 4.616 3 0 JJAFRN COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC ZINC000016052682 563012934 /nfs/dbraw/zinc/01/29/34/563012934.db2.gz UHCHLTQBLNUYRT-GFCCVEGCSA-N 0 0 457.939 4.997 1 0 in-vivo JJAFRN CC1=C2[C@@]3(C=C[C@@H](N=C3)C2(c2ccccc2)c2ccccc2)N(C(=O)NC2CCCCC2)C1=O ZINC000017195735 563013662 /nfs/dbraw/zinc/01/36/62/563013662.db2.gz XHFBCUUIJRMUDD-YWEHKCAJSA-N 0 0 451.570 4.935 1 0 JJAFRN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000019781966 563015261 /nfs/dbraw/zinc/01/52/61/563015261.db2.gz BZBBBWGJKUVFCB-NYHFZMIOSA-N 0 0 469.921 4.977 1 0 JJAFRN O[C@H](COc1cccc2ncccc21)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022934421 563018893 /nfs/dbraw/zinc/01/88/93/563018893.db2.gz NQSONKXPQBKAJV-VWLOTQADSA-N 0 0 489.566 4.660 1 0 JJAFRN O=C(CCCN1CCN(CC(=O)c2ccccc2)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 ZINC000022940094 563019643 /nfs/dbraw/zinc/01/96/43/563019643.db2.gz GHARLGUMQHLHLN-SSEXGKCCSA-N 0 0 499.680 4.779 1 0 JJAFRN O[C@@](Cc1ccc(Cl)cc1)(c1ccc(F)cc1)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1 ZINC000026007608 563021557 /nfs/dbraw/zinc/02/15/57/563021557.db2.gz ZGNSDERFLLYPCZ-BJKOFHAPSA-N 0 0 472.347 4.742 1 0 JJAFRN COc1ccc2nc3c(c(C)nn3[C@H]3C=C[C@@H](O[C@@H](O)CC(=O)c4ccccc4)O3)c(Cl)c2c1 ZINC000026167352 563023086 /nfs/dbraw/zinc/02/30/86/563023086.db2.gz UOPFTUSLGVMEDZ-YPAWHYETSA-N 0 0 479.920 4.574 1 0 JJAFRN C/C(=C(\F)C(=O)Nc1ccc(-c2ccncc2S(C)(=O)=O)cc1)c1ccc2ccnc(N)c2c1 ZINC000026174884 563023548 /nfs/dbraw/zinc/02/35/48/563023548.db2.gz UUIVXUYMNOSHGE-HZHRSRAPSA-N 0 0 476.533 4.622 1 0 JJAFRN CCOC(=O)[C@H](Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)c1ccccc1 ZINC000026265613 563024907 /nfs/dbraw/zinc/02/49/07/563024907.db2.gz AHUUXXQRZHSHAO-HSZRJFAPSA-N 0 0 472.541 4.948 1 0 JJAFRN O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(SC(F)(F)F)cc1 ZINC000026293871 563025920 /nfs/dbraw/zinc/02/59/20/563025920.db2.gz VMSJPXJCUPASLN-FQEVSTJZSA-N 0 0 455.461 4.844 1 0 JJAFRN 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O=C1NC(=O)[C@@H](Cc2ccc(OCc3nc4cccnc4n3Cc3ccc(Cl)cc3)cc2)S1 ZINC000026823279 563035878 /nfs/dbraw/zinc/03/58/78/563035878.db2.gz HGANQTZHGBMPLO-HXUWFJFHSA-N 0 0 478.961 4.606 1 0 JJAFRN COC(=O)COc1cccn2c(Cc3ccccc3-c3ccccc3)c(C(C)(C)C)c(C(=O)C(N)=O)c12 ZINC000027191871 563041054 /nfs/dbraw/zinc/04/10/54/563041054.db2.gz YIRBHHPJHCWZLX-UHFFFAOYSA-N 0 0 498.579 4.714 1 0 JJAFRN CCC(=O)O[C@]1(C(=O)SCCl)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000027206720 563041686 /nfs/dbraw/zinc/04/16/86/563041686.db2.gz KEBRAKZUHCBZJX-AFJUYQOFSA-N 0 0 485.017 4.505 1 0 JJAFRN O=C1NC(=O)C(=Cc2ccc(OC[C@H](O)COc3ccc(Cl)c(Cl)c3Cl)cc2)S1 ZINC000027207773 563041771 /nfs/dbraw/zinc/04/17/71/563041771.db2.gz SOXUWSIXELVMFI-URXIRXLPSA-N 0 0 474.749 4.789 1 0 JJAFRN CC(=O)SC[C@H]1CCCCCCCCSC[C@@H](C(=O)OCc2ccccc2)NC1=O ZINC000027212137 563042079 /nfs/dbraw/zinc/04/20/79/563042079.db2.gz NWIQQFVLDLHXTP-RTWAWAEBSA-N 0 0 451.654 4.588 1 0 JJAFRN 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COc1ccc(-c2nc(C(=O)N3CCCC[C@@H]3CCO)sc2-c2ccc(OC)cc2)cc1 ZINC000028222250 563058018 /nfs/dbraw/zinc/05/80/18/563058018.db2.gz PZLTTZCXVKXRSW-LJQANCHMSA-N 0 0 452.576 4.871 1 0 JJAFRN CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(C(=O)c4ccccc4)CC3)cc21 ZINC000028240799 563058600 /nfs/dbraw/zinc/05/86/00/563058600.db2.gz AVCABACOWGQOCC-NTCAYCPXSA-N 0 0 493.607 4.947 1 0 JJAFRN O=c1[nH]cnc2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)nc12 ZINC000028346707 563060844 /nfs/dbraw/zinc/06/08/44/563060844.db2.gz FGSXIQMKIQSKBM-UHFFFAOYSA-N 0 0 458.113 4.984 1 0 JJAFRN CCN1C2=N[C@H](Cc3ccccc3)CN2c2c(nc(CCc3ccccc3)n2Cc2ccccc2)C1=O ZINC000028523734 563066981 /nfs/dbraw/zinc/06/69/81/563066981.db2.gz YTSSGMWNSXRNPE-AREMUKBSSA-N 0 0 489.623 4.980 1 0 JJAFRN Cc1noc(=O)c2ccc(NC(=O)[C@](O)(Cc3ccccc3)CC(C)(C)c3cc(F)ccc3O)cc12 ZINC000028525315 563067561 /nfs/dbraw/zinc/06/75/61/563067561.db2.gz MHWZNBBELRMCAO-NDEPHWFRSA-N 0 0 490.531 4.621 1 0 JJAFRN CC[C@H](C)c1ncc(/C=C/C(=O)OC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028568113 563069977 /nfs/dbraw/zinc/06/99/77/563069977.db2.gz TVPIGTRFTZDWSD-VMPCVLLUSA-N 0 0 450.379 4.884 1 0 JJAFRN Cc1cc(-n2ccnc2)cc2nc(-c3c(=O)[nH]ccc3NC[C@H](O)c3cc(Cl)cc(Cl)c3)[nH]c21 ZINC000028703562 563074974 /nfs/dbraw/zinc/07/49/74/563074974.db2.gz OZKHBJNCGRDAAE-FQEVSTJZSA-N 0 0 495.370 4.865 1 0 JJAFRN Cc1c[nH]c(-c2cc3[nH]c(-c4c(=O)[nH]ccc4NC[C@H](O)c4cccc(Cl)c4)nc3c(C)c2)n1 ZINC000028703721 563075181 /nfs/dbraw/zinc/07/51/81/563075181.db2.gz ZTSJUQOBFLZJMJ-FQEVSTJZSA-N 0 0 474.952 4.724 1 0 JJAFRN O=C1c2cc(Br)cc(Br)c2N(Cc2ccc(Br)cc2)C1=O ZINC000028711817 563076566 /nfs/dbraw/zinc/07/65/66/563076566.db2.gz SOOREOGPSXVOAI-UHFFFAOYSA-N 0 0 473.946 4.704 1 0 JJAFRN CC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)=O)c3)[C@H]3[C@@H]2CS[C@H]3CCCCCO)c1 ZINC000028769732 563079111 /nfs/dbraw/zinc/07/91/11/563079111.db2.gz SEMIAZTZYZFJPX-QKDODKLFSA-N 0 0 494.657 4.935 1 0 JJAFRN O=C(CCc1cccnc1)N1CCC(NC(=O)[C@H](c2cccc(Cl)c2)[C@H]2C=CCCC2)CC1 ZINC000028818755 563080223 /nfs/dbraw/zinc/08/02/23/563080223.db2.gz QSFJQYMBIFILOF-LVXARBLLSA-N 0 0 466.025 4.915 1 0 JJAFRN O=C(CCc1cccnc1)N1CCC(NC(=O)[C@H](c2cccc(Cl)c2)[C@@H]2C=CCCC2)CC1 ZINC000028818759 563080255 /nfs/dbraw/zinc/08/02/55/563080255.db2.gz QSFJQYMBIFILOF-RLWLMLJZSA-N 0 0 466.025 4.915 1 0 JJAFRN Nc1ccccc1NC(=O)c1ccc(C(F)(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1 ZINC000028951657 563087302 /nfs/dbraw/zinc/08/73/02/563087302.db2.gz UQSAFWHIHHIMHF-UHFFFAOYSA-N 0 0 482.515 4.963 1 0 JJAFRN CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCCN(C)Cc1cc(C)no1)c1ccccc1 ZINC000028953410 563087939 /nfs/dbraw/zinc/08/79/39/563087939.db2.gz AEVUQVQJMYYUSL-AREMUKBSSA-N 0 0 466.532 4.876 1 0 JJAFRN Cn1c2ccccc2c2c(c1=O)[C@@H]1C[C@@](C)(C[C@@H]3c4c(c5ccccc5n(C)c4=O)OC(C)(C)[C@@H]13)O2 ZINC000028974921 563090024 /nfs/dbraw/zinc/09/00/24/563090024.db2.gz DUHDIWSVGBLULV-SUNBNRQWSA-N 0 0 482.580 4.990 1 0 JJAFRN CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000029038506 563090763 /nfs/dbraw/zinc/09/07/63/563090763.db2.gz QBLLJHIEFPUVNM-TZIWHRDSSA-N 0 0 453.048 4.845 1 0 JJAFRN O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCCCC1 ZINC000029042683 563091972 /nfs/dbraw/zinc/09/19/72/563091972.db2.gz IKFJFHKDXSMCLL-UHFFFAOYSA-N 0 0 451.577 4.672 1 0 JJAFRN O=C(Nc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cn1)c1ccc(-n2ccccc2=O)cc1 ZINC000029047124 563092485 /nfs/dbraw/zinc/09/24/85/563092485.db2.gz XSBLTNXFDBYJJY-UHFFFAOYSA-N 0 0 478.430 4.756 1 0 JJAFRN Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000029048957 563092787 /nfs/dbraw/zinc/09/27/87/563092787.db2.gz MDHJZTYSOIXDLA-UHFFFAOYSA-N 0 0 455.444 4.966 1 0 JJAFRN CCc1c(Cc2ccccc2Br)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O ZINC000029058275 563093717 /nfs/dbraw/zinc/09/37/17/563093717.db2.gz ASUQYVJHGOWTRF-UHFFFAOYSA-N 0 0 473.392 4.669 1 0 JJAFRN CC(C)(C)OC(=O)NCCCn1cc(C2=C(c3c[nH]c4ccccc43)C(=O)NC2=O)c2ccccc21 ZINC000029125197 563094615 /nfs/dbraw/zinc/09/46/15/563094615.db2.gz ZYTKATDUSQSLFA-UHFFFAOYSA-N 0 0 484.556 4.605 1 0 JJAFRN O=C(CSc1nc2ccccc2[nH]1)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccccc2)cc1 ZINC000029127694 563095830 /nfs/dbraw/zinc/09/58/30/563095830.db2.gz ZUDDCJNMVBIGEJ-QHCPKHFHSA-N 0 0 456.571 4.952 1 0 JJAFRN Cc1noc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c2)n1 ZINC000029128475 563096241 /nfs/dbraw/zinc/09/62/41/563096241.db2.gz MUQCEIXNSWAZGS-LILOVNGRSA-N 0 0 490.816 4.529 1 0 JJAFRN O=C(NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1cc(Cl)nc(Cl)c1 ZINC000029135139 563098009 /nfs/dbraw/zinc/09/80/09/563098009.db2.gz ZKXJCUMWYFOWRW-UHFFFAOYSA-N 0 0 458.280 4.548 1 0 JJAFRN COc1cccc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)c1 ZINC000029397975 563102278 /nfs/dbraw/zinc/10/22/78/563102278.db2.gz PDAHIVWZQSUSLB-VWLOTQADSA-N 0 0 499.611 4.504 1 0 JJAFRN CCOC(=O)C=C1NC(C)=C(C(=O)OCC)[C@H](c2ccccc2C(F)(F)F)[C@@H]1C(=O)OCC ZINC000029399556 563102410 /nfs/dbraw/zinc/10/24/10/563102410.db2.gz BIYIYMPEVICJBW-ZUGOVCDKSA-N 0 0 469.456 4.696 1 0 JJAFRN C=C1N=C(CC(=O)OCC)C(C(=O)OCC)[C@@H](c2ccccc2C(F)(F)F)C1C(=O)OCC ZINC000029399547 563102431 /nfs/dbraw/zinc/10/24/31/563102431.db2.gz SZNFURSXANNJSK-PMIVHWTLSA-N 0 0 469.456 4.840 1 0 JJAFRN CCCCCCN(CCOCCSc1nc2cncnc2[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000029410600 563103133 /nfs/dbraw/zinc/10/31/33/563103133.db2.gz VKEUQVPLVLPDEQ-UHFFFAOYSA-N 0 0 478.569 4.854 1 0 JJAFRN COc1ccc(/C(=C(/c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3=O)cc2)cc1 ZINC000029416066 563103699 /nfs/dbraw/zinc/10/36/99/563103699.db2.gz OFHULEDSGVTZDY-CYYJNZCTSA-N 0 0 458.514 4.890 1 0 JJAFRN CCC[C@@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OCC)C1 ZINC000029472052 563104628 /nfs/dbraw/zinc/10/46/28/563104628.db2.gz VDMSVIJAKNJILQ-AGCWBBONSA-N 0 0 473.577 4.910 1 0 JJAFRN CCC[C@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OCC)C1 ZINC000029472057 563104662 /nfs/dbraw/zinc/10/46/62/563104662.db2.gz VDMSVIJAKNJILQ-FLNWLJMPSA-N 0 0 473.577 4.910 1 0 JJAFRN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2cccc(C(=O)OC)c21 ZINC000029473935 563104746 /nfs/dbraw/zinc/10/47/46/563104746.db2.gz QVGZPYIJLHJJOG-UHFFFAOYSA-N 0 0 479.544 4.680 1 0 JJAFRN CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1 ZINC000029552093 563106351 /nfs/dbraw/zinc/10/63/51/563106351.db2.gz WPYGUNRJBLECEX-BNQVLYEZSA-N 0 0 483.697 4.944 1 0 JJAFRN CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(F)cc1 ZINC000029559902 563106859 /nfs/dbraw/zinc/10/68/59/563106859.db2.gz KGZQTRVMNLJDEO-DQEYMECFSA-N 0 0 489.676 4.613 1 0 JJAFRN Cc1ccc(S(=O)(=O)n2cc([C@H](O)c3ccc(Cl)cc3Cl)cc2C(=O)OC(C)C)cc1 ZINC000029562154 563107048 /nfs/dbraw/zinc/10/70/48/563107048.db2.gz JZRZJYHUGZTRFM-NRFANRHFSA-N 0 0 482.385 4.987 1 0 JJAFRN O=S1(=O)[N-]c2cccc3cccc(c32)N1CC[NH+]1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 ZINC000029564490 563107287 /nfs/dbraw/zinc/10/72/87/563107287.db2.gz ZBMRQNIVMHCNOM-UHFFFAOYSA-N 0 0 478.593 4.892 1 0 JJAFRN CC(=O)N1CCN(C(=O)CCCSc2nnc(-c3ccc(C)cc3)n2-c2cccc(C)c2)C[C@@H]1C ZINC000033572535 563110714 /nfs/dbraw/zinc/11/07/14/563110714.db2.gz UMZSBNIKNQKPAM-NRFANRHFSA-N 0 0 491.661 4.503 1 0 JJAFRN O=C([O-])c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000034048635 563111917 /nfs/dbraw/zinc/11/19/17/563111917.db2.gz OBVXBVYPQXBKIE-MHZLTWQESA-N 0 0 459.586 4.847 1 0 JJAFRN CCCCNC(=O)/C=C/COc1ccc2ccccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000034802597 563116100 /nfs/dbraw/zinc/11/61/00/563116100.db2.gz GORAECGXIGWNOM-FMIVXFBMSA-N 0 0 477.557 4.948 1 0 JJAFRN C[C@@](O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F ZINC000034891741 563117334 /nfs/dbraw/zinc/11/73/34/563117334.db2.gz PRZKXLVWJJEFJH-OAHLLOKOSA-N 0 0 461.811 4.867 1 0 JJAFRN Nc1nnc(-c2cc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c(F)c2)o1 ZINC000034984360 563117779 /nfs/dbraw/zinc/11/77/79/563117779.db2.gz XLTQYMDAHYVXFC-UHFFFAOYSA-N 0 0 452.367 4.822 1 0 JJAFRN COC(=O)C[C@@H](c1cccc(Br)c1)[C@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 ZINC000034986302 563117820 /nfs/dbraw/zinc/11/78/20/563117820.db2.gz UMQLEJFDYNASCG-RBBKRZOGSA-N 0 0 461.400 4.920 1 0 JJAFRN COC(=O)C[C@@H](c1cccc(Br)c1)[C@@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 ZINC000034986301 563117866 /nfs/dbraw/zinc/11/78/66/563117866.db2.gz UMQLEJFDYNASCG-UNMCSNQZSA-N 0 0 461.400 4.920 1 0 JJAFRN CCOC(=O)C[C@@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1cccc2ccccc21 ZINC000035050005 563118458 /nfs/dbraw/zinc/11/84/58/563118458.db2.gz IXCQZYAZANQVAR-HSZRJFAPSA-N 0 0 474.538 4.533 1 0 JJAFRN O=S(=O)(NCCCCNc1ccnc2cc(Cl)ccc21)c1ccc(Br)cc1 ZINC000035190796 563119319 /nfs/dbraw/zinc/11/93/19/563119319.db2.gz TVICDZHIJDLWFU-UHFFFAOYSA-N 0 0 468.804 4.821 1 0 JJAFRN COc1ccccc1CNN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21 ZINC000036089398 563121998 /nfs/dbraw/zinc/12/19/98/563121998.db2.gz METGQDKTGGXZGK-UHFFFAOYSA-N 0 0 461.997 4.831 1 0 JJAFRN O=C([O-])CCc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)cc1 ZINC000036127090 563122634 /nfs/dbraw/zinc/12/26/34/563122634.db2.gz MILXRGMVBUMNEV-UHFFFAOYSA-N 0 0 487.535 4.880 1 0 JJAFRN CC(C)(C)OC(=O)N1CCC(C[C@@H]2CC(c3ccccc3)=NO2)(C(=O)NCc2ccccc2)CC1 ZINC000036387264 563129146 /nfs/dbraw/zinc/12/91/46/563129146.db2.gz ONSUHXQIVHBLOB-QHCPKHFHSA-N 0 0 477.605 4.903 3 0 JJAFRN C[C@@]12C(=O)N(Cc3ccc(Cl)cc3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1 ZINC000036389042 563129819 /nfs/dbraw/zinc/12/98/19/563129819.db2.gz IRLNPOLVDXCYFV-HROVAUBSSA-N 0 0 472.972 4.817 3 0 JJAFRN CC(=O)N1CCN(Cc2ccc3c(c2)CC[C@H](N(C)C(=O)c2ccc(-c4ccc(F)cc4)cc2)C3)CC1 ZINC000038149884 563132275 /nfs/dbraw/zinc/13/22/75/563132275.db2.gz YXGMOLUCRGSUHF-PMERELPUSA-N 0 0 499.630 4.786 1 0 JJAFRN Nc1nc(NC[C@H]2CCC[C@@H](CNS(=O)(=O)c3cccc4ccccc43)C2)nc2ccccc12 ZINC000038155734 563132540 /nfs/dbraw/zinc/13/25/40/563132540.db2.gz QJUVXCBSHSNNFD-RBUKOAKNSA-N 0 0 475.618 4.562 1 0 JJAFRN CN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)C1 ZINC000038347684 563133953 /nfs/dbraw/zinc/13/39/53/563133953.db2.gz IISCUUOMDCMADJ-UHFFFAOYSA-N 0 0 451.773 4.536 1 0 JJAFRN CC(C)(C)CC(=O)OC[C@@]1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1 ZINC000040380662 563137654 /nfs/dbraw/zinc/13/76/54/563137654.db2.gz OYXATRIGFQXFSX-KUOCBICCSA-N 0 0 468.390 4.765 1 0 JJAFRN COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2Cl)cc1 ZINC000040380797 563137771 /nfs/dbraw/zinc/13/77/71/563137771.db2.gz QAAKLCLCIMZXGO-UHFFFAOYSA-N 0 0 470.920 4.851 1 0 JJAFRN Cc1cc(C(=O)N2CCc3ccccc3C2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1 ZINC000040392970 563138197 /nfs/dbraw/zinc/13/81/97/563138197.db2.gz XFZHZEHMVPIRKP-UHFFFAOYSA-N 0 0 476.580 4.578 1 0 JJAFRN O=C(/C=C/c1ccc(/C=C2\Oc3ccccc3NC2=O)s1)Nc1ccc(N2CCOCC2)cc1 ZINC000040393038 563138220 /nfs/dbraw/zinc/13/82/20/563138220.db2.gz CDXAYERLWSEGDH-IQKMHMRTSA-N 0 0 473.554 4.609 1 0 JJAFRN CCCCOc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)NC3=O)c2c1 ZINC000040403318 563139729 /nfs/dbraw/zinc/13/97/29/563139729.db2.gz NRVFMQMYAKRBIA-UHFFFAOYSA-N 0 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CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](COCCO)c1ccccc1 ZINC000040568371 563146280 /nfs/dbraw/zinc/14/62/80/563146280.db2.gz JALYOEQAGVCURF-SFHVURJKSA-N 0 0 451.407 4.575 1 0 JJAFRN O=S(=O)(NCCCCCO)c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1 ZINC000040576356 563146492 /nfs/dbraw/zinc/14/64/92/563146492.db2.gz NAPYUJMWISIUAE-UHFFFAOYSA-N 0 0 455.420 4.832 1 0 JJAFRN C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2ccccn2)CC1 ZINC000040640387 563147208 /nfs/dbraw/zinc/14/72/08/563147208.db2.gz WPIUGWPHZRJCKU-BGYMODNLSA-N 0 0 485.672 4.863 1 0 JJAFRN Cc1cn2c(nc1=O)O[C@@H]1C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]12 ZINC000040662067 563147369 /nfs/dbraw/zinc/14/73/69/563147369.db2.gz QGWFVDWBPROXTQ-ZWEKWIFMSA-N 0 0 466.537 4.609 1 0 JJAFRN O=C1c2ccccc2[C@](NC[C@H](O)c2cccc(O)c2)(c2ccccc2)N1Cc1ccccc1 ZINC000040764437 563148332 /nfs/dbraw/zinc/14/83/32/563148332.db2.gz FIGZJHXOQFBGAP-YTMVLYRLSA-N 0 0 450.538 4.573 1 0 JJAFRN Cc1ccc(N(C(=O)c2cccc(C)c2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000040836081 563149001 /nfs/dbraw/zinc/14/90/01/563149001.db2.gz JXFSLJLAHMUBPB-UHFFFAOYSA-N 0 0 458.539 4.548 1 0 JJAFRN COc1ccc([C@H]2[C@@H](C)C(=O)C[C@@H](c3ccc(OC)cc3)N2C(=O)Cn2cnc3ccccc32)cc1 ZINC000040873256 563151590 /nfs/dbraw/zinc/15/15/90/563151590.db2.gz UPVMFQMNOHCVCH-ZTHLHLQVSA-N 0 0 483.568 4.974 1 0 JJAFRN COC(=O)[C@](C)(O)[C@@](O)(C[C@H](C)CC/C=C(/C)CC/C=C(/C)CCCc1ccoc1)C(=O)OC ZINC000040874762 563152019 /nfs/dbraw/zinc/15/20/19/563152019.db2.gz JKWBGEZEBFVNFX-YZQHZVKDSA-N 0 0 478.626 4.910 1 0 JJAFRN CCCn1c2cc(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)[nH]c2c(=O)n(CCC)c1=O ZINC000040875952 563152314 /nfs/dbraw/zinc/15/23/14/563152314.db2.gz NSUAESZFZHYVHU-UHFFFAOYSA-N 0 0 478.524 4.866 1 0 JJAFRN CCSc1nc2cc(S(=O)(=O)NCc3ccccc3OC)ccc2n1Cc1ccccc1 ZINC000040881093 563152910 /nfs/dbraw/zinc/15/29/10/563152910.db2.gz BJSLQLIMUNKZIO-UHFFFAOYSA-N 0 0 467.616 4.684 1 0 JJAFRN Cc1ccc([C@H]2SCC(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 ZINC000040918379 563156327 /nfs/dbraw/zinc/15/63/27/563156327.db2.gz QYQYZWGOCSTJLH-HXUWFJFHSA-N 0 0 491.627 4.742 1 0 JJAFRN CCOc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CCN(C)CC1 ZINC000040934038 563157160 /nfs/dbraw/zinc/15/71/60/563157160.db2.gz OPKMWPMRVWCDMV-UHFFFAOYSA-N 0 0 474.392 4.535 1 0 JJAFRN CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1 ZINC000040935764 563157804 /nfs/dbraw/zinc/15/78/04/563157804.db2.gz KOGCUICFFHZSOM-UHFFFAOYSA-N 0 0 474.392 4.535 1 0 JJAFRN CO[C@]1(O)C(=O)c2ccccc2O[C@@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000040937351 563158244 /nfs/dbraw/zinc/15/82/44/563158244.db2.gz MGKMRLCEVNKWSE-FTJBHMTQSA-N 0 0 476.916 4.602 1 0 JJAFRN O=S(=O)(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc2ccccc2c1 ZINC000040952715 563160119 /nfs/dbraw/zinc/16/01/19/563160119.db2.gz SBUQDLLDTGCUFS-UHFFFAOYSA-N 0 0 478.445 4.637 1 0 JJAFRN CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cccc(-c4ccccc4)c3)CC2)c2ccccc21 ZINC000040957116 563161038 /nfs/dbraw/zinc/16/10/38/563161038.db2.gz YVJKJMKVNCJHJK-UHFFFAOYSA-N 0 0 461.587 4.699 1 0 JJAFRN CC(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1 ZINC000040973878 563161611 /nfs/dbraw/zinc/16/16/11/563161611.db2.gz XMANBWUPAXKMFT-UHFFFAOYSA-N 0 0 475.902 4.983 1 0 JJAFRN C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)[C@H](O)[C@@H](O)[C@@]34C)[C@@H]2[C@H]1C ZINC000042851115 563162882 /nfs/dbraw/zinc/16/28/82/563162882.db2.gz YZTZJWAFBBUUTI-AQQFODMKSA-N 0 0 474.726 4.937 1 0 JJAFRN C/C(=C\CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C)CO ZINC000042875641 563163029 /nfs/dbraw/zinc/16/30/29/563163029.db2.gz XPABCNSGWRXRJY-GBLKQLJYSA-N 0 0 490.725 4.652 1 0 JJAFRN CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2[C@@H]2CCCN2C(C)=O)cc1 ZINC000043018626 563164840 /nfs/dbraw/zinc/16/48/40/563164840.db2.gz YKLHMCDLIZAOMC-DEOSSOPVSA-N 0 0 490.585 4.894 1 0 JJAFRN COc1ccccc1-c1nnc2n1N=C(c1ccc(OC(F)F)c(OCC3CC3)c1)CS2 ZINC000043060652 563165733 /nfs/dbraw/zinc/16/57/33/563165733.db2.gz SBQLLLKXVAWZAN-UHFFFAOYSA-N 0 0 458.490 4.702 3 0 JJAFRN COc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)C[C@@H]2CCc2ccccc2)cc1 ZINC000043061327 563165809 /nfs/dbraw/zinc/16/58/09/563165809.db2.gz ZOHNJGGAOGJSFT-DEOSSOPVSA-N 0 0 468.553 4.927 1 0 JJAFRN CCOC(=O)c1onc(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)c1C(=O)OCC ZINC000043068000 563166135 /nfs/dbraw/zinc/16/61/35/563166135.db2.gz SHUMPUCFWYKXDH-UHFFFAOYSA-N 0 0 461.474 4.556 1 0 JJAFRN O=C(CN(CCNc1ccnc2cc(Cl)ccc21)C(=O)c1ccncc1)C1CCCCC1 ZINC000043072738 563166406 /nfs/dbraw/zinc/16/64/06/563166406.db2.gz YLBSLARHUPJZLA-UHFFFAOYSA-N 0 0 450.970 4.987 1 0 JJAFRN CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2 ZINC000043128373 563167811 /nfs/dbraw/zinc/16/78/11/563167811.db2.gz ZQPJDHAUCVEXLU-UHFFFAOYSA-N 0 0 455.546 4.918 1 0 in-vivo JJAFRN Cc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1 ZINC000043152876 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