smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCc3ccccc3Cl)n2)o1 ZINC000057773499 195359730 /nfs/dbraw/zinc/35/97/30/195359730.db2.gz CMSWLPNHBBEDRR-VXKWHMMOSA-N 0 3 474.992 5.320 40 0 JKABHN Cc1ccc([C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCc3ccccc3Cl)n2)o1 ZINC000057773499 195359733 /nfs/dbraw/zinc/35/97/33/195359733.db2.gz CMSWLPNHBBEDRR-VXKWHMMOSA-N 0 3 474.992 5.320 40 0 JKABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000102912255 130387562 /nfs/dbraw/zinc/38/75/62/130387562.db2.gz YCKZIYVRIPZFNG-XPWALMASSA-N 0 3 499.350 5.062 40 0 JKABHN CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688428 520719265 /nfs/dbraw/zinc/71/92/65/520719265.db2.gz TZXFTQOHHNPQJF-JOCHJYFZSA-N 0 3 490.825 5.903 40 0 JKABHN CCOc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccccc1Cl ZINC000016688657 520719682 /nfs/dbraw/zinc/71/96/82/520719682.db2.gz NMLYBURODNMTHB-QGZVFWFLSA-N 0 3 454.792 5.349 40 0 JKABHN CCOc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccccc1Cl ZINC000016688656 520720399 /nfs/dbraw/zinc/72/03/99/520720399.db2.gz NMLYBURODNMTHB-KRWDZBQOSA-N 0 3 454.792 5.349 40 0 JKABHN CC1CCN(Cc2ccc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)CC1 ZINC000044939102 521022856 /nfs/dbraw/zinc/02/28/56/521022856.db2.gz VJDXUTIVJZJIKA-UHFFFAOYSA-N 0 3 483.656 6.721 40 0 JKABHN COc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000016195753 522459943 /nfs/dbraw/zinc/45/99/43/522459943.db2.gz AIRBCEREEFFJHP-OAQYLSRUSA-N 0 3 476.798 5.513 40 0 JKABHN COc1cc(CNCc2cccs2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195467 522467782 /nfs/dbraw/zinc/46/77/82/522467782.db2.gz CUOUYCVBWNOLGD-UHFFFAOYSA-N 0 3 452.801 6.041 40 0 JKABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000009291129 526141294 /nfs/dbraw/zinc/14/12/94/526141294.db2.gz XXABJDWWKJLUQA-FSSWDIPSSA-N 0 3 469.324 5.053 40 0 JKABHN O=C1C2ON(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccccc1 ZINC000006142151 527118503 /nfs/dbraw/zinc/11/85/03/527118503.db2.gz LFKSTPLPVXVNTB-HBMCJLEFSA-N 0 3 473.743 5.698 40 0 JKABHN NS(=O)(=O)c1ccc(CCNCc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000016401415 527311858 /nfs/dbraw/zinc/31/18/58/527311858.db2.gz KXCNBBFTAYYNAS-UHFFFAOYSA-N 0 3 499.847 5.206 40 0 JKABHN Cn1nnnc1SCCNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000016363639 527659825 /nfs/dbraw/zinc/65/98/25/527659825.db2.gz KMLUOVUYFRBDQG-UHFFFAOYSA-N 0 3 474.417 5.131 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000001325956 553942238 /nfs/dbraw/zinc/94/22/38/553942238.db2.gz PAWWRYAYPOOXLI-JOCHJYFZSA-N 0 3 469.054 5.173 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000001332258 553947278 /nfs/dbraw/zinc/94/72/78/553947278.db2.gz NIXAVWULUJHARG-DEOSSOPVSA-N 0 3 476.690 5.445 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000001332248 553947341 /nfs/dbraw/zinc/94/73/41/553947341.db2.gz XTQODDXUJZLQJK-XMMPIXPASA-N 0 3 462.663 5.137 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001371368 553961700 /nfs/dbraw/zinc/96/17/00/553961700.db2.gz WCDMOCYWYYZVAN-HXUWFJFHSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001371374 553961725 /nfs/dbraw/zinc/96/17/25/553961725.db2.gz ZYDQYZNMBJKIJX-QFIPXVFZSA-N 0 3 467.013 5.317 40 0 JKABHN O=C(C[C@@H](c1ccccc1)N1CCCCC1)O[C@@H](c1ccccc1)c1ccc(Br)cc1 ZINC000001569388 553978829 /nfs/dbraw/zinc/97/88/29/553978829.db2.gz NYNLVNFKTSTEER-BDYUSTAISA-N 0 3 478.430 6.699 40 0 JKABHN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000002131033 554060332 /nfs/dbraw/zinc/06/03/32/554060332.db2.gz IQWDZXKZGAIZNS-GHENGAGESA-N 0 3 483.737 6.578 40 0 JKABHN CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000002149739 554068703 /nfs/dbraw/zinc/06/87/03/554068703.db2.gz TXVNNFDXQZFMBQ-WEUIACGGSA-N 0 3 464.993 5.915 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 ZINC000002452312 554219145 /nfs/dbraw/zinc/21/91/45/554219145.db2.gz MBIOULGFXPJTOP-SDHSZQHLSA-N 0 3 474.582 5.248 40 0 JKABHN CCOc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)N2CCC(C)CC2)cc1 ZINC000002546393 554235000 /nfs/dbraw/zinc/23/50/00/554235000.db2.gz SEODBAJZOYYCIR-SANMLTNESA-N 0 3 462.659 6.837 40 0 JKABHN Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(C)cc2)N2CCC(Cc3ccccc3)CC2)c1C ZINC000002667940 554278899 /nfs/dbraw/zinc/27/88/99/554278899.db2.gz BOOVKYNGARUIJD-LJAQVGFWSA-N 0 3 498.692 7.563 40 0 JKABHN O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000004215428 554476353 /nfs/dbraw/zinc/47/63/53/554476353.db2.gz JCZYXTVBWHAWLL-UHFFFAOYSA-N 0 3 496.001 6.510 40 0 in-man JKABHN O=C(Nc1cccc(Cl)c1)OC[C@@H](CN1CCCCC1)OC(=O)Nc1cccc(Cl)c1 ZINC000004803256 554482250 /nfs/dbraw/zinc/48/22/50/554482250.db2.gz REARRABFLTYFOA-HXUWFJFHSA-N 0 3 466.365 5.645 40 0 JKABHN CCN1CCC[C@H](Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc3ccc(Cl)cc32)C1 ZINC000005106014 554486885 /nfs/dbraw/zinc/48/68/85/554486885.db2.gz PQFAFWJBAOARNU-INIZCTEOSA-N 0 3 450.801 6.230 40 0 JKABHN CCN1CCC[C@H](Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc3ccc(Cl)cc32)C1 ZINC000005105957 554486915 /nfs/dbraw/zinc/48/69/15/554486915.db2.gz CLNJAJQEVNAMSW-HNNXBMFYSA-N 0 3 450.801 6.230 40 0 JKABHN CCOC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1SCCN1CCCCC1 ZINC000005733616 554493165 /nfs/dbraw/zinc/49/31/65/554493165.db2.gz QMTUMNZZJKUEFZ-UHFFFAOYSA-N 0 3 495.670 5.112 40 0 JKABHN Cc1cccc(CN2CCC(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2)c1 ZINC000009063040 554880432 /nfs/dbraw/zinc/88/04/32/554880432.db2.gz PYPPLMNLTRIWHA-QFIPXVFZSA-N 0 3 455.602 5.337 40 0 JKABHN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)cc2)cc1 ZINC000009063330 554881055 /nfs/dbraw/zinc/88/10/55/554881055.db2.gz ZHRJRBFHPVJDEF-UHFFFAOYSA-N 0 3 498.048 5.300 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(OCc4ccccc4)cc3)[C@@H]2C(=O)N1c1ccccc1 ZINC000009159526 554949069 /nfs/dbraw/zinc/94/90/69/554949069.db2.gz KPTSLMXGOYHPKY-IARZGTGTSA-N 0 3 476.532 5.317 40 0 JKABHN Cc1cc(C)c(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@@H]3C2=O)c(C)c1 ZINC000009192019 554964528 /nfs/dbraw/zinc/96/45/28/554964528.db2.gz JFEJDPZSSDQMOB-QTJGBDASSA-N 0 3 491.385 5.425 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OCc5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000009209532 554978565 /nfs/dbraw/zinc/97/85/65/554978565.db2.gz PQWOEEQMSCRUAP-NLDZOOGBSA-N 0 3 490.559 5.625 40 0 JKABHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O ZINC000009210380 554980020 /nfs/dbraw/zinc/98/00/20/554980020.db2.gz IXBALEIDQQGARE-VSKRKVRLSA-N 0 3 469.324 5.053 40 0 JKABHN C[C@@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)C1ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000009357749 555122479 /nfs/dbraw/zinc/12/24/79/555122479.db2.gz POFJLUIMNQZBLM-LGVFNWMJSA-N 0 3 453.325 5.435 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O ZINC000009424755 555189347 /nfs/dbraw/zinc/18/93/47/555189347.db2.gz QUZFCEYKBMIPLK-BDTNDASRSA-N 0 3 487.770 6.006 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Cl)c4)[C@H]3C2=O)cc1 ZINC000009424828 555189653 /nfs/dbraw/zinc/18/96/53/555189653.db2.gz BLEWUOTVXDZSIJ-SMIHKQSGSA-N 0 3 462.933 5.180 40 0 JKABHN CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000013511426 555483046 /nfs/dbraw/zinc/48/30/46/555483046.db2.gz IEDYHFDKIHVILF-GSDHBNRESA-N 0 3 456.542 5.307 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000013749859 555608427 /nfs/dbraw/zinc/60/84/27/555608427.db2.gz XTWMYHIEGIATNO-QKDODKLFSA-N 0 3 484.596 5.824 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O ZINC000013749393 555608536 /nfs/dbraw/zinc/60/85/36/555608536.db2.gz QUZFCEYKBMIPLK-FKBYEOEOSA-N 0 3 487.770 6.006 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 ZINC000013751899 555609971 /nfs/dbraw/zinc/60/99/71/555609971.db2.gz DRCQQQVMZQACSR-FSSWDIPSSA-N 0 3 453.325 5.353 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCC(C)CC4)cc3)cc2)c(C)c1 ZINC000020043235 555615043 /nfs/dbraw/zinc/61/50/43/555615043.db2.gz UHIVYOHDRLIVIO-UHFFFAOYSA-N 0 3 491.657 5.588 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1C ZINC000013779012 555617778 /nfs/dbraw/zinc/61/77/78/555617778.db2.gz WQTMRVXPDUQCJJ-VJBWXMMDSA-N 0 3 467.352 5.661 40 0 JKABHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O ZINC000013787095 555619488 /nfs/dbraw/zinc/61/94/88/555619488.db2.gz IXBALEIDQQGARE-FSSWDIPSSA-N 0 3 469.324 5.053 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c(C)c1 ZINC000013810953 555626548 /nfs/dbraw/zinc/62/65/48/555626548.db2.gz XIPBWSMXBRJSGS-VJBWXMMDSA-N 0 3 467.352 5.661 40 0 JKABHN Cc1cc(-c2cc([O-])ccc2Cl)cc2nnc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nc12 ZINC000014025557 555674412 /nfs/dbraw/zinc/67/44/12/555674412.db2.gz AQSSMEORRLJZLU-UHFFFAOYSA-N 0 3 475.980 5.577 40 0 JKABHN Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)c1 ZINC000010315206 555682004 /nfs/dbraw/zinc/68/20/04/555682004.db2.gz ZCWHHHCOEVDPOM-UHFFFAOYSA-N 0 3 477.630 5.342 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)cc1C ZINC000010328870 555686922 /nfs/dbraw/zinc/68/69/22/555686922.db2.gz OSPZMTQGRWDBTO-UHFFFAOYSA-N 0 3 477.630 5.342 40 0 JKABHN O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000020239928 555734511 /nfs/dbraw/zinc/73/45/11/555734511.db2.gz IGMHCKKDZCYTOM-UHFFFAOYSA-N 0 3 467.440 6.378 40 0 JKABHN COc1cc2c(cc1OCc1ccccc1)[C@@H](Cc1ccc(OCc3ccccc3)c(O)c1)NCC2 ZINC000022051225 555866332 /nfs/dbraw/zinc/86/63/32/555866332.db2.gz YGHRGQANRRAZHV-HHHXNRCGSA-N 0 3 481.592 5.988 40 0 in-vitro JKABHN CCOc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000022074165 555871004 /nfs/dbraw/zinc/87/10/04/555871004.db2.gz GLIAZQHBNOZCKU-KRWDZBQOSA-N 0 3 474.826 6.931 40 0 JKABHN CCOc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022074177 555871082 /nfs/dbraw/zinc/87/10/82/555871082.db2.gz PYAQKKVAWAEOFE-KRWDZBQOSA-N 0 3 458.371 6.417 40 0 JKABHN COc1ccc(CNCc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1 ZINC000022076735 555871511 /nfs/dbraw/zinc/87/15/11/555871511.db2.gz FRTKQHROQWCTGU-UHFFFAOYSA-N 0 3 476.798 5.989 40 0 JKABHN CCOc1cc(CNCc2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022076725 555871573 /nfs/dbraw/zinc/87/15/73/555871573.db2.gz YPXQBVNDQZLEMT-UHFFFAOYSA-N 0 3 464.820 7.223 40 0 JKABHN COc1cc(CNCc2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022076727 555871633 /nfs/dbraw/zinc/87/16/33/555871633.db2.gz IYKKBSQPEKGPRN-UHFFFAOYSA-N 0 3 450.793 6.833 40 0 JKABHN Clc1ccc(COc2ccccc2CNCCCSc2nnnn2-c2ccccc2)cc1 ZINC000022108745 555875587 /nfs/dbraw/zinc/87/55/87/555875587.db2.gz HIZHHJLELOSDAB-UHFFFAOYSA-N 0 3 466.010 5.167 40 0 JKABHN COc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccccc1 ZINC000022108954 555875861 /nfs/dbraw/zinc/87/58/61/555875861.db2.gz UCKMKHLKEXFOAV-UHFFFAOYSA-N 0 3 496.036 5.175 40 0 JKABHN CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1Cc1nccc2cc(OC)c(OC)cc21 ZINC000015150982 555880850 /nfs/dbraw/zinc/88/08/50/555880850.db2.gz MBYXEBXZARTUSS-QLWBXOBMSA-N 0 3 476.617 5.457 40 0 biogenic,in-vitro JKABHN Cc1cc2c(cc1Br)C(=O)[C@@](CN1CCCC1)(Sc1ccc(Cl)cc1)CO2 ZINC000015229097 555888331 /nfs/dbraw/zinc/88/83/31/555888331.db2.gz USSKLJUEWVZGCR-NRFANRHFSA-N 0 3 466.828 5.613 40 0 JKABHN O=C1c2cc(Br)cc(Br)c2OC[C@]1(CN1CCCC1)Sc1ccccc1 ZINC000015229103 555888415 /nfs/dbraw/zinc/88/84/15/555888415.db2.gz PBVALLOVMRZTCE-FQEVSTJZSA-N 0 3 497.252 5.414 40 0 JKABHN Cc1cc2c(cc1Br)C(=O)[C@](CN1CCC[C@H](C)C1)(Sc1ccccc1)CO2 ZINC000015229083 555888448 /nfs/dbraw/zinc/88/84/48/555888448.db2.gz BJMSWBIHQDIOAG-QMHKHESXSA-N 0 3 460.437 5.596 40 0 JKABHN CCOc1cc(C2Nc3ccccc3SC3=C2C(=O)N(c2ccc(Cl)cc2)C3=O)ccc1O ZINC000022715482 555947198 /nfs/dbraw/zinc/94/71/98/555947198.db2.gz GIGZKZMPALCMKD-JOCHJYFZSA-N 0 3 478.957 5.531 40 0 JKABHN O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccc(Cl)c1Cl ZINC000022820294 555955041 /nfs/dbraw/zinc/95/50/41/555955041.db2.gz NJCMMKYNEFEKKQ-UHFFFAOYSA-N 0 3 499.467 5.442 40 0 JKABHN C[C@H]1CN(CCCCOC(=O)Nc2ccc(Cl)cc2)CCN1C(c1ccccc1)c1ccccc1 ZINC000023477109 556074684 /nfs/dbraw/zinc/07/46/84/556074684.db2.gz QNNZRKNZDUMJLT-QHCPKHFHSA-N 0 3 492.063 6.464 40 0 JKABHN CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000012708900 556104119 /nfs/dbraw/zinc/10/41/19/556104119.db2.gz FMXYUIXAENODJD-FQEVSTJZSA-N 0 3 483.012 5.099 40 0 JKABHN CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)Nc3ccc(Cl)cc3)cc2c1 ZINC000012708929 556104145 /nfs/dbraw/zinc/10/41/45/556104145.db2.gz ZAZKKDHVSGBQCP-QFIPXVFZSA-N 0 3 483.012 5.099 40 0 JKABHN CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCN3CC)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000012708905 556104173 /nfs/dbraw/zinc/10/41/73/556104173.db2.gz FMXYUIXAENODJD-HXUWFJFHSA-N 0 3 483.012 5.099 40 0 JKABHN Cc1ccc(S[C@]2(CN3CCC[C@@H](C)C3)COc3cc(C)c(Br)cc3C2=O)cc1 ZINC000016310870 556134265 /nfs/dbraw/zinc/13/42/65/556134265.db2.gz OKVDLFGJKAENGO-MZNJEOGPSA-N 0 3 474.464 5.904 40 0 JKABHN CC[C@H](CO)NCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000016611370 556148053 /nfs/dbraw/zinc/14/80/53/556148053.db2.gz SYTDALKTWJBBFW-OAHLLOKOSA-N 0 3 463.199 5.204 40 0 JKABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000017824289 556267603 /nfs/dbraw/zinc/26/76/03/556267603.db2.gz LWODHHPUMNDSQK-FKBYEOEOSA-N 0 3 453.325 5.353 40 0 JKABHN CN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)c2cc3sccc3n2Cc2ccccc2)CC1 ZINC000013083065 556278806 /nfs/dbraw/zinc/27/88/06/556278806.db2.gz GLEXAJJZHURESR-UHFFFAOYSA-N 0 3 487.625 5.216 40 0 JKABHN CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000018141421 556293110 /nfs/dbraw/zinc/29/31/10/556293110.db2.gz BTIOOIGGHNJAGI-FSSWDIPSSA-N 0 3 450.947 5.113 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C)cc4C)[C@H]3C2=O)cc1 ZINC000018142352 556293216 /nfs/dbraw/zinc/29/32/16/556293216.db2.gz YLBGUIGLMBCHGJ-CYXNTTPDSA-N 0 3 456.542 5.143 40 0 JKABHN Cc1cc(C)c(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@H]3C2=O)c(C)c1 ZINC000018188481 556300387 /nfs/dbraw/zinc/30/03/87/556300387.db2.gz JFEJDPZSSDQMOB-NHTMILBNSA-N 0 3 491.385 5.425 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@@H](C)C4)cc3)cc2)cc1C ZINC000030758413 556374254 /nfs/dbraw/zinc/37/42/54/556374254.db2.gz PYNAKHMSGKNSBJ-HXUWFJFHSA-N 0 3 491.657 5.588 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@@H](C)C4)cc3)cc2)cc1C ZINC000030758413 556374258 /nfs/dbraw/zinc/37/42/58/556374258.db2.gz PYNAKHMSGKNSBJ-HXUWFJFHSA-N 0 3 491.657 5.588 40 0 JKABHN CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc21 ZINC000252079205 560040785 /nfs/dbraw/zinc/04/07/85/560040785.db2.gz FBRKYRSUSJWLHH-DHTSOJEISA-N 0 3 478.633 5.102 40 0 biogenic,in-vitro JKABHN CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1Cc1nccc2cc(OC)c(OC)cc21 ZINC000257480494 560041777 /nfs/dbraw/zinc/04/17/77/560041777.db2.gz MBYXEBXZARTUSS-DHTSOJEISA-N 0 3 476.617 5.457 40 0 biogenic,in-vitro JKABHN Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN4CCN(c5cnccn5)CC4)C=C3C)o2)cc1 ZINC000035442669 560079690 /nfs/dbraw/zinc/07/96/90/560079690.db2.gz OMCOOGRRVQREFU-GSDHBNRESA-N 0 3 486.664 5.054 40 0 biogenic,in-vitro JKABHN O=C(c1c(-c2ccc(O)cc2)sc2cccc(O)c21)c1ccc(OCCN2CCCCC2)cc1 ZINC000013834292 563000988 /nfs/dbraw/zinc/00/09/88/563000988.db2.gz NOAUIPGLJUIQCW-UHFFFAOYSA-N 0 3 473.594 6.075 40 0 JKABHN Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccccc1 ZINC000012602733 569602273 /nfs/dbraw/zinc/60/22/73/569602273.db2.gz SOAHKNOGOATAHL-DFCKQENNSA-N 0 3 466.585 5.667 40 0 biogenic,in-vitro JKABHN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)N[C@@H](C)C13CC4CC(CC(C4)C1)C3)C[C@H](C)CC2 ZINC000034805237 569661237 /nfs/dbraw/zinc/66/12/37/569661237.db2.gz JFEMLVUKXMCDEG-RJHRAKDTSA-N 0 3 472.695 5.571 40 0 JKABHN O=C1C2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccccc1 ZINC000100562478 569764791 /nfs/dbraw/zinc/76/47/91/569764791.db2.gz LFKSTPLPVXVNTB-ACRUOGEOSA-N 0 3 473.743 5.698 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1C ZINC000100893583 569774466 /nfs/dbraw/zinc/77/44/66/569774466.db2.gz VKVKBVQYPQPHFH-ZLNRFVROSA-N 0 3 477.358 5.117 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H]([C@]4(CC)CCC(CC)=CO4)[C@H]3C2=O)cc1 ZINC000101031213 569780132 /nfs/dbraw/zinc/78/01/32/569780132.db2.gz QJZAAVNLNNRBFQ-VZTVMPNDSA-N 0 3 490.600 5.407 40 0 JKABHN CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000101038627 569780330 /nfs/dbraw/zinc/78/03/30/569780330.db2.gz IEDYHFDKIHVILF-ZNZIZOMTSA-N 0 3 456.542 5.307 40 0 JKABHN COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000101037959 569780351 /nfs/dbraw/zinc/78/03/51/569780351.db2.gz XQOMMHZCPXMMNP-VABKMULXSA-N 0 3 499.350 5.062 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cccc(Cl)c3)[C@H]2C1=O ZINC000101081966 569781803 /nfs/dbraw/zinc/78/18/03/569781803.db2.gz DARZNMVGTHKPQI-VSKRKVRLSA-N 0 3 453.325 5.353 40 0 JKABHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 ZINC000101096630 569782459 /nfs/dbraw/zinc/78/24/59/569782459.db2.gz PXSBOFFPANTTHJ-VABKMULXSA-N 0 3 467.352 5.607 40 0 JKABHN COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)c1 ZINC000101108272 569783098 /nfs/dbraw/zinc/78/30/98/569783098.db2.gz IBYZXIMWJRVOOK-FUDKSRODSA-N 0 3 499.350 5.062 40 0 JKABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000101126008 569783750 /nfs/dbraw/zinc/78/37/50/569783750.db2.gz YCKZIYVRIPZFNG-VJBWXMMDSA-N 0 3 499.350 5.062 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)c(C)c1 ZINC000101138660 569784257 /nfs/dbraw/zinc/78/42/57/569784257.db2.gz VFGVPJFOWZWFSG-CYXNTTPDSA-N 0 3 454.570 5.652 40 0 JKABHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O ZINC000101173325 569785974 /nfs/dbraw/zinc/78/59/74/569785974.db2.gz IXBALEIDQQGARE-FKBYEOEOSA-N 0 3 469.324 5.053 40 0 JKABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 ZINC000101176079 569786079 /nfs/dbraw/zinc/78/60/79/569786079.db2.gz GWYMEFLNMYFRLW-SDHSZQHLSA-N 0 3 456.542 5.044 40 0 JKABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@@H]2C1=O ZINC000101187953 569786372 /nfs/dbraw/zinc/78/63/72/569786372.db2.gz CICFCRFDQMHNBT-ZRBLBEILSA-N 0 3 498.457 5.035 40 0 JKABHN C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCC(C)CC2)cc1)c1ccccc1 ZINC000038855982 569809035 /nfs/dbraw/zinc/80/90/35/569809035.db2.gz VOLQHBKBFHXLBV-JOCHJYFZSA-N 0 3 455.602 5.662 40 0 JKABHN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4F)CC3)cc2)cc1C ZINC000039762224 569811586 /nfs/dbraw/zinc/81/15/86/569811586.db2.gz MLZFAVHOJRBXBR-UHFFFAOYSA-N 0 3 495.620 5.094 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@@H]2C(=O)N1c1c(Cl)cccc1Cl ZINC000102706949 569816516 /nfs/dbraw/zinc/81/65/16/569816516.db2.gz MSBVFUXMYIKKSU-LSQMVHIFSA-N 0 3 489.358 6.198 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102706542 569816663 /nfs/dbraw/zinc/81/66/63/569816663.db2.gz COTZMDSNSBKJSY-SDHOMARFSA-N 0 3 489.358 6.198 40 0 JKABHN CCc1ccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000102728233 569817972 /nfs/dbraw/zinc/81/79/72/569817972.db2.gz VQZSFLRIFPUOGK-FUPPJEDESA-N 0 3 467.352 5.607 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102732318 569818319 /nfs/dbraw/zinc/81/83/19/569818319.db2.gz LODGTGWMDUNYSX-HKBOAZHASA-N 0 3 483.749 5.154 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102736735 569818597 /nfs/dbraw/zinc/81/85/97/569818597.db2.gz XHYRUJWPXZAJNZ-ACRUOGEOSA-N 0 3 457.288 5.184 40 0 JKABHN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000102762909 569822518 /nfs/dbraw/zinc/82/25/18/569822518.db2.gz QELXDQHSKNAKKE-UODIDJSMSA-N 0 3 490.531 5.064 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc(C(F)(F)F)c3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102765905 569822883 /nfs/dbraw/zinc/82/28/83/569822883.db2.gz IDXWPVHIESARKE-ACRUOGEOSA-N 0 3 472.850 5.410 40 0 JKABHN CSc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102864804 569825696 /nfs/dbraw/zinc/82/56/96/569825696.db2.gz POLMJDIEAXQIPX-BHIFYINESA-N 0 3 484.499 5.478 40 0 JKABHN CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918207 569863335 /nfs/dbraw/zinc/86/33/35/569863335.db2.gz ZMZSWQGXOQDHQU-XZKUGJRNSA-N 0 3 469.710 6.188 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@H](C)C4)cc3)cc2)cc1 ZINC000216294020 569878216 /nfs/dbraw/zinc/87/82/16/569878216.db2.gz GWUQPOQAJUHJCM-NRFANRHFSA-N 0 3 477.630 5.280 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@H](C)C4)cc3)cc2)cc1 ZINC000216294020 569878217 /nfs/dbraw/zinc/87/82/17/569878217.db2.gz GWUQPOQAJUHJCM-NRFANRHFSA-N 0 3 477.630 5.280 40 0 JKABHN Cc1ccc(S[C@@]2(CN3CCC[C@@H](C)C3)COc3cc(C)c(Br)cc3C2=O)cc1 ZINC000221902370 569883779 /nfs/dbraw/zinc/88/37/79/569883779.db2.gz OKVDLFGJKAENGO-OSPHWJPCSA-N 0 3 474.464 5.904 40 0 JKABHN Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1C ZINC000223476409 569912660 /nfs/dbraw/zinc/91/26/60/569912660.db2.gz CTHPCFRTSXJHSR-RUZDIDTESA-N 0 3 454.658 6.558 40 0 JKABHN O=C(NCCOc1ccc2ccccc2c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000223629233 569918377 /nfs/dbraw/zinc/91/83/77/569918377.db2.gz SBBOVBVMSLFYMW-UHFFFAOYSA-N 0 3 478.636 6.103 40 0 JKABHN C[C@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(S(C)(=O)=O)cc1 ZINC000223876605 569925954 /nfs/dbraw/zinc/92/59/54/569925954.db2.gz MSZRYRABROLKJL-QFIPXVFZSA-N 0 3 490.669 5.036 40 0 JKABHN COc1ccc(-c2nnc(NC(=O)c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)s2)cc1 ZINC000224492543 569946182 /nfs/dbraw/zinc/94/61/82/569946182.db2.gz GASVYCXBVCASQD-UHFFFAOYSA-N 0 3 498.652 5.921 40 0 JKABHN S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(Oc2ccccc2)cc1 ZINC000224629200 569951471 /nfs/dbraw/zinc/95/14/71/569951471.db2.gz OUGSVUGEZNZFGC-IZLXSDGUSA-N 0 3 489.604 6.237 40 0 JKABHN O=C(COc1ccc2ccccc2c1Br)NCc1ccccc1CN1CCCCC1 ZINC000224831054 569959541 /nfs/dbraw/zinc/95/95/41/569959541.db2.gz UGKSJEATJMNPPD-UHFFFAOYSA-N 0 3 467.407 5.283 40 0 JKABHN COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1Cl ZINC000224951205 569964645 /nfs/dbraw/zinc/96/46/45/569964645.db2.gz ODMUDMWSEIGFSU-GOTSBHOMSA-N 0 3 461.978 5.106 40 0 JKABHN CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1C ZINC000225151460 569978350 /nfs/dbraw/zinc/97/83/50/569978350.db2.gz ZRXHRAMHTFNVHU-FTJBHMTQSA-N 0 3 482.613 5.101 40 0 JKABHN CC1CCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)CC1 ZINC000225528976 570002867 /nfs/dbraw/zinc/00/28/67/570002867.db2.gz DMUGSBNSGJBJFU-UHFFFAOYSA-N 0 3 475.460 6.555 40 0 JKABHN O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 ZINC000225582068 570007433 /nfs/dbraw/zinc/00/74/33/570007433.db2.gz GIYAPNIGSMQPAW-UHFFFAOYSA-N 0 3 477.432 5.545 40 0 JKABHN CN1CCC(Oc2ccc(NC(=O)c3cccc(OCc4ccccc4Cl)c3)cc2)CC1 ZINC000225780220 570021212 /nfs/dbraw/zinc/02/12/12/570021212.db2.gz WJLAHRKNFIXKFS-UHFFFAOYSA-N 0 3 450.966 5.644 40 0 JKABHN O=C(NCCNc1ccnc2cc(Cl)ccc21)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 ZINC000225907983 570026905 /nfs/dbraw/zinc/02/69/05/570026905.db2.gz DOTTZWIUVOLPDX-KRWDZBQOSA-N 0 3 491.850 5.635 40 0 JKABHN CN(C)CCOc1ccc(NC(=O)C(Cc2ccccc2)(c2ccccc2)c2ccccc2)cn1 ZINC000225936398 570028555 /nfs/dbraw/zinc/02/85/55/570028555.db2.gz PBFSBZZXCDBMHV-UHFFFAOYSA-N 0 3 465.597 5.190 40 0 JKABHN Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCc3ccccc3F)n2)o1 ZINC000247879953 570070582 /nfs/dbraw/zinc/07/05/82/570070582.db2.gz BSPCRAMYTBFTKM-FGZHOGPDSA-N 0 3 458.537 5.218 40 0 JKABHN Cc1ccc([C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCc3ccccc3F)n2)o1 ZINC000247879953 570070584 /nfs/dbraw/zinc/07/05/84/570070584.db2.gz BSPCRAMYTBFTKM-FGZHOGPDSA-N 0 3 458.537 5.218 40 0 JKABHN Cc1cccc(CSCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 ZINC000408923452 570077798 /nfs/dbraw/zinc/07/77/98/570077798.db2.gz CSQYILPFVOXRKB-UHFFFAOYSA-N 0 3 472.698 6.113 40 0 JKABHN Cc1ccc(C(=O)N2CCCC[C@H]3CN(Cc4ccccc4)C[C@H]32)cc1NCc1cccnc1 ZINC000257200340 570107909 /nfs/dbraw/zinc/10/79/09/570107909.db2.gz ACXMJXNLIAGXNL-XTEPFMGCSA-N 0 3 454.618 5.129 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)N[C@H]2c2ccc(Cl)cc2)n1 ZINC000257205997 570109758 /nfs/dbraw/zinc/10/97/58/570109758.db2.gz BBKPKQUMDQHXPQ-HJNYFJLDSA-N 0 3 490.957 6.136 40 0 JKABHN CN(C)CCOc1cccc(C(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)c1 ZINC000257206361 570109850 /nfs/dbraw/zinc/10/98/50/570109850.db2.gz BDAKAWXLTKUJQW-QHCPKHFHSA-N 0 3 486.538 5.403 40 0 JKABHN O=C1O[C@]2(CN1Cc1ccccc1)CCCN(Cc1cccc(OCc3ccccn3)c1)CC2 ZINC000257212922 570111874 /nfs/dbraw/zinc/11/18/74/570111874.db2.gz CFLCVBYVIFYCCU-MUUNZHRXSA-N 0 3 457.574 5.038 40 0 JKABHN COc1ccccc1-c1ccc(CN2C[C@@H](c3ccc(F)c(F)c3)[C@]3(C2)CCCC(=O)N3)cc1 ZINC000257213592 570112265 /nfs/dbraw/zinc/11/22/65/570112265.db2.gz CIGAHSKZECALFA-NEKDWFFYSA-N 0 3 462.540 5.279 40 0 JKABHN O=C(c1ccccc1CN1CCCC1)N1CCC[C@H](c2nccnc2Oc2cccc(F)c2)C1 ZINC000257223952 570115267 /nfs/dbraw/zinc/11/52/67/570115267.db2.gz DZQVJPSNORZDFQ-NRFANRHFSA-N 0 3 460.553 5.024 40 0 JKABHN CC(C)(C)c1nccc([C@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)N[C@H]2c2cccc(F)c2)n1 ZINC000257239035 570119909 /nfs/dbraw/zinc/11/99/09/570119909.db2.gz HNQHFLPSTXIHHP-XDLCZSRCSA-N 0 3 476.640 5.185 40 0 JKABHN CN1CCC(Cc2ccccc2)(C(=O)N2CCC[C@@H]2c2cccc(Cc3ccccc3F)n2)CC1 ZINC000257241488 570120653 /nfs/dbraw/zinc/12/06/53/570120653.db2.gz HYFBBQFQEXRISX-MUUNZHRXSA-N 0 3 471.620 5.430 40 0 JKABHN COc1ccccc1-c1ccc(CN2C[C@@H](c3cc(F)cc(F)c3)[C@]3(C2)CCCCC(=O)N3)cc1 ZINC000257272006 570130342 /nfs/dbraw/zinc/13/03/42/570130342.db2.gz NASFMDUVOXOMGS-LITSAYRRSA-N 0 3 476.567 5.669 40 0 JKABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)CC1 ZINC000257280768 570132859 /nfs/dbraw/zinc/13/28/59/570132859.db2.gz OMHFTCGVNJXATA-UHFFFAOYSA-N 0 3 459.609 5.110 40 0 JKABHN COc1cccc(-c2cccc(CN3C[C@@H](c4ccc(F)c(F)c4)[C@]4(C3)CCCC(=O)N4)c2)c1 ZINC000257287431 570134849 /nfs/dbraw/zinc/13/48/49/570134849.db2.gz PPYNIOXCPRQPDC-RBJSKKJNSA-N 0 3 462.540 5.279 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257289137 570135258 /nfs/dbraw/zinc/13/52/58/570135258.db2.gz PXDKNHMLISVZKA-BVSLBCMMSA-N 0 3 490.957 6.136 40 0 JKABHN CC(C)(C)C1CCN(C(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)CC1 ZINC000257288973 570135311 /nfs/dbraw/zinc/13/53/11/570135311.db2.gz PWMABXUGFILLLV-NHTMILBNSA-N 0 3 471.089 5.763 40 0 JKABHN CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000257294423 570136802 /nfs/dbraw/zinc/13/68/02/570136802.db2.gz QUBJRERSTPRJSK-BVSLBCMMSA-N 0 3 492.630 6.175 40 0 JKABHN CC(C)Oc1ccccc1NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)c(F)c2)N1 ZINC000257295109 570136914 /nfs/dbraw/zinc/13/69/14/570136914.db2.gz QWZPGPOFJABGKA-DPQOWFAMSA-N 0 3 499.030 6.043 40 0 JKABHN COc1cc(CN2CCC(COc3ccc(C)cc3C)(OC)CC2)ccc1OCCCn1ccnc1 ZINC000257297786 570137798 /nfs/dbraw/zinc/13/77/98/570137798.db2.gz RIUDTGBTUKKCEM-UHFFFAOYSA-N 0 3 493.648 5.038 40 0 JKABHN C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(O)c(C(=O)NCCN(C)C)cc(-c3ccc(Cl)cc3)c1OC2(C)C ZINC000257315089 570142945 /nfs/dbraw/zinc/14/29/45/570142945.db2.gz UZWQJBFRLLBPNW-BSLALVQMSA-N 0 3 471.041 5.695 40 0 JKABHN O=C(COc1ccc(CN2CCCC2)cc1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257326654 570146576 /nfs/dbraw/zinc/14/65/76/570146576.db2.gz WYBWBTHBGDPKEB-RUZDIDTESA-N 0 3 477.008 5.135 40 0 JKABHN CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)cc2)N1 ZINC000257329016 570147247 /nfs/dbraw/zinc/14/72/47/570147247.db2.gz XIAZWWQYVVROMJ-BVSLBCMMSA-N 0 3 459.078 5.809 40 0 JKABHN CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)c(F)c2)N1 ZINC000257330227 570147645 /nfs/dbraw/zinc/14/76/45/570147645.db2.gz XNMFHCYOPQVFIL-WTNAPCKOSA-N 0 3 477.068 5.948 40 0 JKABHN CC(C)(C)C1CCN(C(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)CC1 ZINC000257331868 570148069 /nfs/dbraw/zinc/14/80/69/570148069.db2.gz XUPITXROQACDDM-IGKWTDBASA-N 0 3 489.079 5.902 40 0 JKABHN CC(C)(C)C1CCN(C(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)CC1 ZINC000257331869 570148122 /nfs/dbraw/zinc/14/81/22/570148122.db2.gz XUPITXROQACDDM-YGOYIFOWSA-N 0 3 489.079 5.902 40 0 JKABHN O=C1O[C@@]2(CN1Cc1ccccc1)CCCN(Cc1ccccc1OCc1ccccn1)CC2 ZINC000257336822 570149478 /nfs/dbraw/zinc/14/94/78/570149478.db2.gz YQEKAJHNETWEJO-NDEPHWFRSA-N 0 3 457.574 5.038 40 0 JKABHN COCCOc1cc(CN2CCC(COc3ccc(Cl)c(Cl)c3)(OC)CC2)ccc1OC ZINC000257338984 570150100 /nfs/dbraw/zinc/15/01/00/570150100.db2.gz YZSGNNSWFLHQSX-UHFFFAOYSA-N 0 3 484.420 5.087 40 0 JKABHN CC(C)c1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(C(F)(F)F)cc3)N2)cc1 ZINC000257342820 570151132 /nfs/dbraw/zinc/15/11/32/570151132.db2.gz ZQGLWMRTVUZMQX-VJTSUQJLSA-N 0 3 498.593 6.606 40 0 JKABHN O=C(C1CCN(Cc2ccncc2)CC1)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 ZINC000257343202 570151286 /nfs/dbraw/zinc/15/12/86/570151286.db2.gz ZRWSUYHKELWAOK-XMMPIXPASA-N 0 3 497.565 5.456 40 0 JKABHN O=C1O[C@]2(CN1c1ccc(F)cc1)CCCN(Cc1ccccc1OCc1ccccn1)CC2 ZINC000257345017 570151836 /nfs/dbraw/zinc/15/18/36/570151836.db2.gz ZZOUASVFGPHFLD-HHHXNRCGSA-N 0 3 461.537 5.181 40 0 JKABHN O=C1O[C@@]2(CN1c1ccc(F)cc1)CCCN(Cc1ccccc1OCc1ccccn1)CC2 ZINC000257345018 570151885 /nfs/dbraw/zinc/15/18/85/570151885.db2.gz ZZOUASVFGPHFLD-MHZLTWQESA-N 0 3 461.537 5.181 40 0 JKABHN O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000408574004 570205283 /nfs/dbraw/zinc/20/52/83/570205283.db2.gz GZRZVGJVQLAFLQ-UHFFFAOYSA-N 0 3 467.613 5.513 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)c(C)c1 ZINC000009158530 194575095 /nfs/dbraw/zinc/57/50/95/194575095.db2.gz VFGVPJFOWZWFSG-NXCFDTQHSA-N 0 3 454.570 5.652 40 0 JKABHN CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)CC1C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000020634761 195191444 /nfs/dbraw/zinc/19/14/44/195191444.db2.gz QMKFSUXIMKEVHY-DEOSSOPVSA-N 0 3 470.525 5.308 40 0 JKABHN COc1ccc(CN2C(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)n3c4ccccc4nc32)cc1 ZINC000021005849 195266372 /nfs/dbraw/zinc/26/63/72/195266372.db2.gz JVVITHDLSWSWSU-JOCHJYFZSA-N 0 3 494.473 5.180 40 0 JKABHN CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000059031308 195386786 /nfs/dbraw/zinc/38/67/86/195386786.db2.gz TXVNNFDXQZFMBQ-IPFQZCJUSA-N 0 3 464.993 5.915 40 0 JKABHN CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3)N3CCC(C)CC3)no2)cc1 ZINC000028296129 519762087 /nfs/dbraw/zinc/76/20/87/519762087.db2.gz XUBBHOXBIZHMBW-SANMLTNESA-N 0 3 461.606 5.579 40 0 JKABHN CCOc1c(Br)cc(Br)cc1CNCCc1c[nH]c2ccccc12 ZINC000016688073 520590553 /nfs/dbraw/zinc/59/05/53/520590553.db2.gz OWRZSYMSYDVNFR-UHFFFAOYSA-N 0 3 452.190 5.424 40 0 JKABHN CCOc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1ccc(Cl)cc1Cl ZINC000016689158 520722161 /nfs/dbraw/zinc/72/21/61/520722161.db2.gz NYBDLLYEJNOZOC-UHFFFAOYSA-N 0 3 460.357 5.990 40 0 JKABHN COc1cc(CNCCc2ccccc2F)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016195646 522455361 /nfs/dbraw/zinc/45/53/61/522455361.db2.gz FIFKJAIMRNLYMC-UHFFFAOYSA-N 0 3 468.783 6.706 40 0 JKABHN COc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(F)cc2)cc1OC ZINC000016227410 523974941 /nfs/dbraw/zinc/97/49/41/523974941.db2.gz XGVZWPDUEZIONP-UHFFFAOYSA-N 0 3 474.370 5.517 40 0 JKABHN COc1ccc(CCNCc2cccc(OC)c2OCc2ccc(Cl)cc2Cl)cc1OC ZINC000016228247 523975077 /nfs/dbraw/zinc/97/50/77/523975077.db2.gz VJNSJXMYIGOHFH-UHFFFAOYSA-N 0 3 476.400 5.931 40 0 JKABHN COc1ccc(CCNCc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000016216615 523975519 /nfs/dbraw/zinc/97/55/19/523975519.db2.gz UHXPJPOFRNJPAZ-UHFFFAOYSA-N 0 3 450.793 6.567 40 0 JKABHN COc1ccc(CN2CCN(Cc3cccc4ccccc43)CC2)cc1OCc1ccccc1 ZINC000020259332 524033179 /nfs/dbraw/zinc/03/31/79/524033179.db2.gz KYIAMTSGWJVKQC-UHFFFAOYSA-N 0 3 452.598 5.745 40 0 JKABHN COc1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4ccncc4)c4cccc(c34)[C@H](CC(C)C)N2)cc1 ZINC000049171638 524063466 /nfs/dbraw/zinc/06/34/66/524063466.db2.gz YKBJZAPYRBLEQT-SVBPBHIXSA-N 0 3 482.628 5.011 40 0 biogenic,in-vitro JKABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000009291132 526139660 /nfs/dbraw/zinc/13/96/60/526139660.db2.gz XXABJDWWKJLUQA-VSKRKVRLSA-N 0 3 469.324 5.053 40 0 JKABHN O[C@H](CNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21)c1ccccc1 ZINC000016477378 526276133 /nfs/dbraw/zinc/27/61/33/526276133.db2.gz COXQDJVIZHLCDA-RUZDIDTESA-N 0 3 452.381 6.549 40 0 JKABHN O[C@@H](CNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21)c1ccccc1 ZINC000016477375 527653577 /nfs/dbraw/zinc/65/35/77/527653577.db2.gz COXQDJVIZHLCDA-VWLOTQADSA-N 0 3 452.381 6.549 40 0 JKABHN COc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2ccc(Cl)cc2)cc1 ZINC000000925418 553861244 /nfs/dbraw/zinc/86/12/44/553861244.db2.gz BSWRAAKTPMDOGZ-UHFFFAOYSA-N 0 3 458.031 5.119 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000001325986 553942151 /nfs/dbraw/zinc/94/21/51/553942151.db2.gz SAJWDJFJQCROHE-XMMPIXPASA-N 0 3 462.663 5.137 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001352971 553956177 /nfs/dbraw/zinc/95/61/77/553956177.db2.gz WHGVAPSZOJGQBG-JOCHJYFZSA-N 0 3 452.986 5.008 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001353319 553956426 /nfs/dbraw/zinc/95/64/26/553956426.db2.gz VLXCNDSMTUSYPT-QFIPXVFZSA-N 0 3 452.986 5.008 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001371119 553961193 /nfs/dbraw/zinc/96/11/93/553961193.db2.gz XFHHYWCBESQXGC-HSZRJFAPSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001371578 553961713 /nfs/dbraw/zinc/96/17/13/553961713.db2.gz NVNRXEXUWBUUED-NRFANRHFSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001371376 553961862 /nfs/dbraw/zinc/96/18/62/553961862.db2.gz ZYDQYZNMBJKIJX-JOCHJYFZSA-N 0 3 467.013 5.317 40 0 JKABHN Cc1cc(NCCCCCCNc2cc(C)nc3ccc(Cl)cc32)c2cc(Cl)ccc2n1 ZINC000001656292 553981671 /nfs/dbraw/zinc/98/16/71/553981671.db2.gz LNGRXHOOAJKGRJ-UHFFFAOYSA-N 0 3 467.444 7.791 40 0 JKABHN OC(CN(Cc1ccccc1)Cc1ccccc1)CN(Cc1ccccc1)Cc1ccccc1 ZINC000001661293 553981823 /nfs/dbraw/zinc/98/18/23/553981823.db2.gz OQIJJKRSYUZNMJ-UHFFFAOYSA-N 0 3 450.626 5.752 40 0 JKABHN O=C(OCCN1CCCCC1)C(O)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000001710851 553984346 /nfs/dbraw/zinc/98/43/46/553984346.db2.gz VXYDWEPZNSYYEF-UHFFFAOYSA-N 0 3 491.631 6.286 40 0 JKABHN CSc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)N2CCCCC2)cc1 ZINC000002546400 554234976 /nfs/dbraw/zinc/23/49/76/554234976.db2.gz UKMRUHLDYQMDEM-XMMPIXPASA-N 0 3 450.673 6.914 40 0 JKABHN CSc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)N2CCC(C)CC2)cc1 ZINC000002546406 554235015 /nfs/dbraw/zinc/23/50/15/554235015.db2.gz SDMSOVBQVRSOOV-RUZDIDTESA-N 0 3 464.700 7.160 40 0 JKABHN COc1ccc(CCN2[C@@H](CC(=O)c3ccccc3)CCC[C@H]2CC(=O)c2ccccc2)cc1OC ZINC000004974262 554484478 /nfs/dbraw/zinc/48/44/78/554484478.db2.gz YKGUBONTOOBZNT-MKPDMIMOSA-N 0 3 485.624 6.015 40 0 JKABHN COc1ccc(CCN2[C@H](CC(=O)c3ccccc3)CCC[C@H]2CC(=O)c2ccccc2)cc1 ZINC000005082455 554486595 /nfs/dbraw/zinc/48/65/95/554486595.db2.gz AMSBWFOEIREWJZ-SVBPBHIXSA-N 0 3 455.598 6.007 40 0 JKABHN O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1 ZINC000005415037 554490654 /nfs/dbraw/zinc/49/06/54/554490654.db2.gz IMAPGRJVDPVDGO-PKOBYXMFSA-N 0 3 458.455 5.172 40 0 biogenic,in-vitro JKABHN CCN1CCN(c2ccc(NC(=O)c3cc4ccccc4c(Br)c3OC)cc2)CC1 ZINC000008832662 554727610 /nfs/dbraw/zinc/72/76/10/554727610.db2.gz BENGJTGHZABQRN-UHFFFAOYSA-N 0 3 468.395 5.005 40 0 JKABHN CCN1CCN(c2ccc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)cc2)CC1 ZINC000008832663 554727616 /nfs/dbraw/zinc/72/76/16/554727616.db2.gz BLMAKDHWWMIVEZ-UHFFFAOYSA-N 0 3 470.828 5.423 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4C)CC3)cc2)c(C)c1 ZINC000009062944 554880416 /nfs/dbraw/zinc/88/04/16/554880416.db2.gz JIERMAQKYOANIX-UHFFFAOYSA-N 0 3 491.657 5.263 40 0 JKABHN O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000009063586 554881355 /nfs/dbraw/zinc/88/13/55/554881355.db2.gz NPPLEDCFGYAFLX-UHFFFAOYSA-N 0 3 455.426 5.394 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)c(C)c1 ZINC000009291711 555066179 /nfs/dbraw/zinc/06/61/79/555066179.db2.gz PZQIEIGSQXECJF-ZRBLBEILSA-N 0 3 466.459 5.373 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 ZINC000009345559 555112004 /nfs/dbraw/zinc/11/20/04/555112004.db2.gz HVEBVCCBSCCNLB-VXNXHJTFSA-N 0 3 496.485 5.545 40 0 JKABHN Cc1ccc(Cl)cc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cccc(Br)c3)[C@H]2C1=O ZINC000009461152 555228659 /nfs/dbraw/zinc/22/86/59/555228659.db2.gz YFEBEVINXQOVED-VSKRKVRLSA-N 0 3 497.776 5.462 40 0 JKABHN CCCC[C@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)C2ON1c1ccccc1 ZINC000013513369 555484227 /nfs/dbraw/zinc/48/42/27/555484227.db2.gz VEZFHJVGNZZXTO-CTZQYXLCSA-N 0 3 450.579 5.370 40 0 JKABHN O=C(CC1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 ZINC000019962074 555573387 /nfs/dbraw/zinc/57/33/87/555573387.db2.gz JASTXFMOHTVHOS-JOCHJYFZSA-N 0 3 450.489 5.122 40 0 JKABHN O=C(CC1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 ZINC000019962070 555573455 /nfs/dbraw/zinc/57/34/55/555573455.db2.gz IQGGXIHAHHOARO-JOCHJYFZSA-N 0 3 482.506 5.862 40 0 JKABHN COc1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000010038207 555604305 /nfs/dbraw/zinc/60/43/05/555604305.db2.gz AMEDPKXRENGXMO-UHFFFAOYSA-N 0 3 464.993 6.166 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@@H]2C1=O ZINC000013749540 555608522 /nfs/dbraw/zinc/60/85/22/555608522.db2.gz CRYCDDDPTISSKT-FKBYEOEOSA-N 0 3 453.325 5.353 40 0 JKABHN CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](Cc4ccccc4)[C@H]3C2=O)cc1 ZINC000013751242 555609665 /nfs/dbraw/zinc/60/96/65/555609665.db2.gz IPFLJDRUQGGQBC-VJGNERBWSA-N 0 3 470.569 5.177 40 0 JKABHN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1OC ZINC000013770489 555614525 /nfs/dbraw/zinc/61/45/25/555614525.db2.gz DIDRDADLVCXBRP-ZNZIZOMTSA-N 0 3 490.531 5.064 40 0 JKABHN CCCC[C@@H](CC)[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)C2ON1c1ccccc1 ZINC000013776142 555616335 /nfs/dbraw/zinc/61/63/35/555616335.db2.gz TUOGVVHZFULDKU-DHWLSRIRSA-N 0 3 471.395 5.344 40 0 JKABHN CCCC[C@@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)C2ON1c1ccccc1 ZINC000013776146 555616495 /nfs/dbraw/zinc/61/64/95/555616495.db2.gz TUOGVVHZFULDKU-XXMUNEJQSA-N 0 3 471.395 5.344 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)c(C)c1 ZINC000013810880 555626086 /nfs/dbraw/zinc/62/60/86/555626086.db2.gz PZQIEIGSQXECJF-VJBWXMMDSA-N 0 3 466.459 5.373 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 ZINC000013811286 555627848 /nfs/dbraw/zinc/62/78/48/555627848.db2.gz HVEBVCCBSCCNLB-HJOGWXRNSA-N 0 3 496.485 5.545 40 0 JKABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 ZINC000013811467 555628110 /nfs/dbraw/zinc/62/81/10/555628110.db2.gz DLMAWDOBBYYXGS-VJBWXMMDSA-N 0 3 482.458 5.155 40 0 JKABHN CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000020241903 555737944 /nfs/dbraw/zinc/73/79/44/555737944.db2.gz GISNNJOVTTVMEK-UHFFFAOYSA-N 0 3 456.586 5.570 40 0 JKABHN O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000014411658 555810641 /nfs/dbraw/zinc/81/06/41/555810641.db2.gz WCESXGBJRLRVRK-UHFFFAOYSA-N 0 3 455.783 5.913 40 0 JKABHN COc1ccccc1[C@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)N1CCC(Cc2ccccc2)CC1 ZINC000015017570 555858797 /nfs/dbraw/zinc/85/87/97/555858797.db2.gz HKRHDJSZJMQNMK-PQHLKRTFSA-N 0 3 468.597 5.416 40 0 JKABHN Clc1ccc(COc2ccc3ccccc3c2CNCCCN2CCOCC2)c(Cl)c1 ZINC000022074040 555870591 /nfs/dbraw/zinc/87/05/91/555870591.db2.gz AQGYTVMVGXJJLY-UHFFFAOYSA-N 0 3 459.417 5.538 40 0 JKABHN CCOc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022074159 555871062 /nfs/dbraw/zinc/87/10/62/555871062.db2.gz KMAFQZYFVXMJAK-QGZVFWFLSA-N 0 3 474.826 6.931 40 0 JKABHN COc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022076690 555871614 /nfs/dbraw/zinc/87/16/14/555871614.db2.gz UZQRWZUKFOLVLX-UHFFFAOYSA-N 0 3 460.799 6.288 40 0 JKABHN COc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022076694 555871661 /nfs/dbraw/zinc/87/16/61/555871661.db2.gz GNKLOLCXHBBKJX-UHFFFAOYSA-N 0 3 495.244 6.942 40 0 JKABHN Clc1ccc(COc2ccccc2CNCCSc2nnnn2-c2ccccc2)c(Cl)c1 ZINC000022107742 555874396 /nfs/dbraw/zinc/87/43/96/555874396.db2.gz HXGQXQXFXSUTHT-UHFFFAOYSA-N 0 3 486.428 5.430 40 0 JKABHN CCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000022107856 555874685 /nfs/dbraw/zinc/87/46/85/555874685.db2.gz PVOVKLFJFSGMDR-UHFFFAOYSA-N 0 3 496.036 5.175 40 0 JKABHN CCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccccc1 ZINC000022107912 555874695 /nfs/dbraw/zinc/87/46/95/555874695.db2.gz NEUIINHSQUVQBI-UHFFFAOYSA-N 0 3 496.036 5.175 40 0 JKABHN Clc1cc(Cl)cc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)c1 ZINC000022108387 555875286 /nfs/dbraw/zinc/87/52/86/555875286.db2.gz ZYFZHWNTUMRZEO-UHFFFAOYSA-N 0 3 460.390 5.501 40 0 JKABHN COc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1Cl ZINC000022108816 555875512 /nfs/dbraw/zinc/87/55/12/555875512.db2.gz SFJFDDMVHAHCCV-UHFFFAOYSA-N 0 3 496.036 5.175 40 0 JKABHN O=C1c2cc(Br)cc(Br)c2OC[C@@]1(CN1CCCC1)Sc1ccccc1 ZINC000015229102 555888432 /nfs/dbraw/zinc/88/84/32/555888432.db2.gz PBVALLOVMRZTCE-HXUWFJFHSA-N 0 3 497.252 5.414 40 0 JKABHN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)N[C@@H](C)C13CC4CC(CC(C4)C1)C3)C[C@@H](C)CC2 ZINC000012566329 556064099 /nfs/dbraw/zinc/06/40/99/556064099.db2.gz JFEMLVUKXMCDEG-HLFFORHSSA-N 0 3 472.695 5.571 40 0 JKABHN CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCN1CC ZINC000012635591 556094383 /nfs/dbraw/zinc/09/43/83/556094383.db2.gz WOIZXHARACAJMI-DEOSSOPVSA-N 0 3 476.690 5.391 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000012635702 556094695 /nfs/dbraw/zinc/09/46/95/556094695.db2.gz XYVQEATUUZJMBO-OFVILXPXSA-N 0 3 476.690 5.067 40 0 JKABHN Cc1ccc(S[C@@]2(CN3CCCCC3)COc3cc(C)c(Br)cc3C2=O)cc1 ZINC000016310883 556134378 /nfs/dbraw/zinc/13/43/78/556134378.db2.gz ZCLUWZGSGJZFAF-QHCPKHFHSA-N 0 3 460.437 5.658 40 0 JKABHN Cc1ccc(S[C@]2(CN3CCCCC3)COc3cc(C)c(Br)cc3C2=O)cc1 ZINC000016310887 556134555 /nfs/dbraw/zinc/13/45/55/556134555.db2.gz ZCLUWZGSGJZFAF-HSZRJFAPSA-N 0 3 460.437 5.658 40 0 JKABHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C(c1ccccc1)c1ccccc1 ZINC000016479875 556140324 /nfs/dbraw/zinc/14/03/24/556140324.db2.gz JFBDSYXLGYNRCY-UHFFFAOYSA-N 0 3 461.609 5.779 40 0 JKABHN C[C@H](NCc1cc(Cl)cc(Cl)c1OCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000016576136 556144994 /nfs/dbraw/zinc/14/49/94/556144994.db2.gz QMOCOBNTALFMEO-BTVKBFDZSA-N 0 3 478.891 7.920 40 0 JKABHN CCOc1cc(CN[C@H](CC)CO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016611373 556147945 /nfs/dbraw/zinc/14/79/45/556147945.db2.gz SIUHYLAOTXRQLB-MRXNPFEDSA-N 0 3 477.226 5.594 40 0 JKABHN O=C(Nc1cccc(Cl)c1)OC[C@H](CN1CCCCC1)OC(=O)Nc1cccc(Cl)c1 ZINC000017302537 556253389 /nfs/dbraw/zinc/25/33/89/556253389.db2.gz REARRABFLTYFOA-FQEVSTJZSA-N 0 3 466.365 5.645 40 0 JKABHN Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C2ON1c1ccccc1 ZINC000018008643 556275797 /nfs/dbraw/zinc/27/57/97/556275797.db2.gz JKWILGWXNXPJPA-FSSWDIPSSA-N 0 3 452.432 5.065 40 0 JKABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)c1 ZINC000018030284 556277941 /nfs/dbraw/zinc/27/79/41/556277941.db2.gz HYGAUVLNAWWTMG-URVUXULASA-N 0 3 469.324 5.053 40 0 JKABHN CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000018163593 556296929 /nfs/dbraw/zinc/29/69/29/556296929.db2.gz FPAWZWCFCCVLGZ-FKBYEOEOSA-N 0 3 450.947 5.113 40 0 JKABHN CC(C)(C)c1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000018167413 556297356 /nfs/dbraw/zinc/29/73/56/556297356.db2.gz FWTOXAOGUDVTRJ-PKTNWEFCSA-N 0 3 476.576 6.188 40 0 JKABHN O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]([C@H](c1ccccc1)N1CCCCC1)N1CCCCC1 ZINC000019366129 556345726 /nfs/dbraw/zinc/34/57/26/556345726.db2.gz SXPCWCDTYMFJNW-XZWHSSHBSA-N 0 3 468.641 6.743 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCC(C)CC4)cc3)cc2)cc1 ZINC000030866176 556383139 /nfs/dbraw/zinc/38/31/39/556383139.db2.gz PENQDFHZCBSKMV-UHFFFAOYSA-N 0 3 477.630 5.280 40 0 JKABHN CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1Cc1nccc2cc(OC)c(OC)cc21 ZINC000257480495 560041766 /nfs/dbraw/zinc/04/17/66/560041766.db2.gz MBYXEBXZARTUSS-JYMRHQFYSA-N 0 3 476.617 5.457 40 0 biogenic,in-vitro JKABHN CC1=C[C@@H](CNCc2ccccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 ZINC000035442682 560079680 /nfs/dbraw/zinc/07/96/80/560079680.db2.gz DNHKWSNRRSNNSI-FXSPECFOSA-N 0 3 459.638 5.385 40 0 biogenic,in-vitro JKABHN CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000059557302 569606795 /nfs/dbraw/zinc/60/67/95/569606795.db2.gz NAIRTXPWWJSAET-UHFFFAOYSA-N 0 3 464.009 5.458 40 0 JKABHN C[C@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C=C12 ZINC000063896871 569615976 /nfs/dbraw/zinc/61/59/76/569615976.db2.gz VLZRPLWEPPNQPC-ROWISCNYSA-N 0 3 462.556 5.142 40 0 JKABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C1=O ZINC000034762558 569657975 /nfs/dbraw/zinc/65/79/75/569657975.db2.gz CICFCRFDQMHNBT-ZLNRFVROSA-N 0 3 498.457 5.035 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 ZINC000034849560 569667254 /nfs/dbraw/zinc/66/72/54/569667254.db2.gz DRCQQQVMZQACSR-BDTNDASRSA-N 0 3 453.325 5.353 40 0 JKABHN Cc1ccc(Cl)cc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cccc(Br)c3)[C@@H]2C1=O ZINC000095346074 569722274 /nfs/dbraw/zinc/72/22/74/569722274.db2.gz YFEBEVINXQOVED-BDTNDASRSA-N 0 3 497.776 5.462 40 0 JKABHN C[C@@H]1CN2CCC[C@H]3CCCCCC[C@H]4CCN5CCC[C@](O)(CCCCCC[C@@H]1O[C@H]32)[C@H]5O4 ZINC000095871255 569729332 /nfs/dbraw/zinc/72/93/32/569729332.db2.gz VJEURJNEIZLTJG-CRWYAUIZSA-N 0 3 476.746 5.696 40 0 JKABHN O=C(Cc1ccc(Cl)cc1)N1CCC[C@]2(CCCN2Cc2ccc(C(F)(F)F)cc2)C1 ZINC000096214555 569738485 /nfs/dbraw/zinc/73/84/85/569738485.db2.gz ZGFOREFLMWPLRC-QHCPKHFHSA-N 0 3 450.932 5.559 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c(C)c1 ZINC000097955192 569747678 /nfs/dbraw/zinc/74/76/78/569747678.db2.gz XIPBWSMXBRJSGS-VABKMULXSA-N 0 3 467.352 5.661 40 0 JKABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 ZINC000100496661 569762465 /nfs/dbraw/zinc/76/24/65/569762465.db2.gz GXUHEPJLCPFTAK-VSKRKVRLSA-N 0 3 469.324 5.053 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1Cl ZINC000100845489 569772177 /nfs/dbraw/zinc/77/21/77/569772177.db2.gz UEOMMGWREDPZEA-BDTNDASRSA-N 0 3 497.776 5.462 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1Cl ZINC000100912591 569775410 /nfs/dbraw/zinc/77/54/10/569775410.db2.gz ONSLCKWIYPZTSG-BDTNDASRSA-N 0 3 453.325 5.353 40 0 JKABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)c1 ZINC000100931268 569776250 /nfs/dbraw/zinc/77/62/50/569776250.db2.gz HYGAUVLNAWWTMG-ONTIZHBOSA-N 0 3 469.324 5.053 40 0 JKABHN CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](Cc4ccccc4)[C@@H]3C2=O)cc1 ZINC000101030380 569780192 /nfs/dbraw/zinc/78/01/92/569780192.db2.gz IPFLJDRUQGGQBC-QKDODKLFSA-N 0 3 470.569 5.177 40 0 JKABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 ZINC000101039320 569780345 /nfs/dbraw/zinc/78/03/45/569780345.db2.gz ATXDEDKBOFKTTG-DSITVLBTSA-N 0 3 460.505 5.056 40 0 JKABHN CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccs4)[C@H]3C2=O)cc1 ZINC000101038544 569780360 /nfs/dbraw/zinc/78/03/60/569780360.db2.gz ZJEZDPAHFJVQDT-SMIHKQSGSA-N 0 3 462.571 5.368 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O ZINC000101075243 569781556 /nfs/dbraw/zinc/78/15/56/569781556.db2.gz QUZFCEYKBMIPLK-VSKRKVRLSA-N 0 3 487.770 6.006 40 0 JKABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000101087816 569782047 /nfs/dbraw/zinc/78/20/47/569782047.db2.gz LSOWSSNQULASJV-VABKMULXSA-N 0 3 499.350 5.062 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)c(C)c1 ZINC000101101395 569782891 /nfs/dbraw/zinc/78/28/91/569782891.db2.gz HBQJJBSTVTVRNC-ZLNRFVROSA-N 0 3 477.358 5.117 40 0 JKABHN CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000101130008 569783958 /nfs/dbraw/zinc/78/39/58/569783958.db2.gz HAJUGEUHVOQGPR-FSSWDIPSSA-N 0 3 484.499 5.478 40 0 JKABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O ZINC000101145350 569784400 /nfs/dbraw/zinc/78/44/00/569784400.db2.gz ILMPGOMHZRFJFW-VABKMULXSA-N 0 3 483.351 5.443 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@H]2C(=O)N1c1ccccc1 ZINC000101146212 569784545 /nfs/dbraw/zinc/78/45/45/569784545.db2.gz KPTSLMXGOYHPKY-PKTNWEFCSA-N 0 3 476.532 5.317 40 0 JKABHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O ZINC000101173328 569785986 /nfs/dbraw/zinc/78/59/86/569785986.db2.gz IXBALEIDQQGARE-BDTNDASRSA-N 0 3 469.324 5.053 40 0 JKABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000101176083 569786083 /nfs/dbraw/zinc/78/60/83/569786083.db2.gz GWYMEFLNMYFRLW-SDHOMARFSA-N 0 3 456.542 5.044 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3F)[C@H]2C(=O)N1c1cccc(-c2ccccc2)c1 ZINC000101220424 569787341 /nfs/dbraw/zinc/78/73/41/569787341.db2.gz CMEDXUQINCEJCE-PFBJBMPXSA-N 0 3 464.496 5.544 40 0 JKABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000101226941 569787564 /nfs/dbraw/zinc/78/75/64/569787564.db2.gz XXABJDWWKJLUQA-BDTNDASRSA-N 0 3 469.324 5.053 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)c(C)c1 ZINC000101231927 569787802 /nfs/dbraw/zinc/78/78/02/569787802.db2.gz PZQIEIGSQXECJF-VABKMULXSA-N 0 3 466.459 5.373 40 0 JKABHN Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C2ON1c1ccccc1 ZINC000101249755 569788058 /nfs/dbraw/zinc/78/80/58/569788058.db2.gz JKWILGWXNXPJPA-FKBYEOEOSA-N 0 3 452.432 5.065 40 0 JKABHN O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000039742218 569811139 /nfs/dbraw/zinc/81/11/39/569811139.db2.gz UGGNKMCDVUZONF-UHFFFAOYSA-N 0 3 455.426 5.394 40 0 JKABHN Cc1cccc(CN2CCC(C(=O)NCCSCc3ccc(Cl)cc3Cl)CC2)c1 ZINC000039751583 569811371 /nfs/dbraw/zinc/81/13/71/569811371.db2.gz XZAHKEWHACKOAB-UHFFFAOYSA-N 0 3 451.463 5.563 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102695045 569816030 /nfs/dbraw/zinc/81/60/30/569816030.db2.gz CIVBBXOPQCRVEW-ACRUOGEOSA-N 0 3 483.749 5.154 40 0 JKABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)c1 ZINC000102706252 569816367 /nfs/dbraw/zinc/81/63/67/569816367.db2.gz HYGAUVLNAWWTMG-RZUBCFFCSA-N 0 3 469.324 5.053 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102706546 569816702 /nfs/dbraw/zinc/81/67/02/569816702.db2.gz COTZMDSNSBKJSY-DSITVLBTSA-N 0 3 489.358 6.198 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000102707843 569816731 /nfs/dbraw/zinc/81/67/31/569816731.db2.gz AFWXVGVLMNSEKH-DSITVLBTSA-N 0 3 488.465 5.910 40 0 JKABHN COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000102727106 569817737 /nfs/dbraw/zinc/81/77/37/569817737.db2.gz XQOMMHZCPXMMNP-RJGXRXQPSA-N 0 3 499.350 5.062 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H]([C@@]4(CC)CCC(CC)=CO4)[C@H]3C2=O)cc1 ZINC000102724780 569817821 /nfs/dbraw/zinc/81/78/21/569817821.db2.gz QJZAAVNLNNRBFQ-QPPCPWFDSA-N 0 3 490.600 5.407 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102732738 569818288 /nfs/dbraw/zinc/81/82/88/569818288.db2.gz GSCIUQJEBZPKDM-NJYVYQBISA-N 0 3 473.743 5.698 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102732309 569818294 /nfs/dbraw/zinc/81/82/94/569818294.db2.gz LODGTGWMDUNYSX-ACRUOGEOSA-N 0 3 483.749 5.154 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102732735 569818334 /nfs/dbraw/zinc/81/83/34/569818334.db2.gz GSCIUQJEBZPKDM-HBMCJLEFSA-N 0 3 473.743 5.698 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102735138 569818674 /nfs/dbraw/zinc/81/86/74/569818674.db2.gz UWLGEGGSZYIQSL-ACRUOGEOSA-N 0 3 473.743 5.698 40 0 JKABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000102734554 569818717 /nfs/dbraw/zinc/81/87/17/569818717.db2.gz GZLGLBXVRQSDAT-RZUBCFFCSA-N 0 3 453.325 5.353 40 0 JKABHN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000102740025 569819203 /nfs/dbraw/zinc/81/92/03/569819203.db2.gz HRXCMALIDFAQLU-UODIDJSMSA-N 0 3 490.531 5.064 40 0 JKABHN CCOc1cc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102753224 569821087 /nfs/dbraw/zinc/82/10/87/569821087.db2.gz LBUYNAOGDHTSOT-FUPPJEDESA-N 0 3 499.350 5.149 40 0 JKABHN Cc1[nH]c2ccccc2c1[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)C2ON1c1ccccc1 ZINC000102755040 569821416 /nfs/dbraw/zinc/82/14/16/569821416.db2.gz ZJLRIAFKGZDUFS-KMDXXIMOSA-N 0 3 492.362 5.834 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102760642 569822096 /nfs/dbraw/zinc/82/20/96/569822096.db2.gz ZYRXTCLITDHOAN-NJYVYQBISA-N 0 3 488.849 5.290 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C(=O)N1c1ccccc1Cl ZINC000102763171 569822487 /nfs/dbraw/zinc/82/24/87/569822487.db2.gz VMZODESNPGWALM-HBMCJLEFSA-N 0 3 472.850 5.410 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc(C(F)(F)F)c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102765907 569822856 /nfs/dbraw/zinc/82/28/56/569822856.db2.gz IDXWPVHIESARKE-HKBOAZHASA-N 0 3 472.850 5.410 40 0 JKABHN CSc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000136535129 569864658 /nfs/dbraw/zinc/86/46/58/569864658.db2.gz POLMJDIEAXQIPX-FDFHNCONSA-N 0 3 484.499 5.478 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000170621089 569873183 /nfs/dbraw/zinc/87/31/83/569873183.db2.gz YZAWMMKIZCUHBP-ACRUOGEOSA-N 0 3 490.840 5.549 40 0 JKABHN Cc1cc2c(cc1Br)C(=O)[C@@](CN1CCC[C@@H](C)C1)(Sc1ccccc1)CO2 ZINC000221925725 569883792 /nfs/dbraw/zinc/88/37/92/569883792.db2.gz BJMSWBIHQDIOAG-MWTRTKDXSA-N 0 3 460.437 5.596 40 0 JKABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000223285546 569906149 /nfs/dbraw/zinc/90/61/49/569906149.db2.gz GXHKIEVOAJHTIY-NHCUHLMSSA-N 0 3 461.418 5.183 40 0 JKABHN O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000223346346 569908064 /nfs/dbraw/zinc/90/80/64/569908064.db2.gz TWDURTAQFOICNK-UHFFFAOYSA-N 0 3 482.668 5.620 40 0 JKABHN Cc1cc(C)c([C@H](C)NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1C ZINC000223476473 569912628 /nfs/dbraw/zinc/91/26/28/569912628.db2.gz CTHPCFRTSXJHSR-VWLOTQADSA-N 0 3 454.658 6.558 40 0 JKABHN O=C(NCCOc1cccc2ccccc21)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000223559763 569915988 /nfs/dbraw/zinc/91/59/88/569915988.db2.gz RXTODUNURXGJFO-UHFFFAOYSA-N 0 3 478.636 6.103 40 0 JKABHN CC(C)(C)c1ccc(OCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000223649999 569918885 /nfs/dbraw/zinc/91/88/85/569918885.db2.gz XFNNVQSJUWXQPM-UHFFFAOYSA-N 0 3 484.684 6.248 40 0 JKABHN Cc1ccc(C)c(OCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 ZINC000224031799 569931210 /nfs/dbraw/zinc/93/12/10/569931210.db2.gz PYQAGJMXQAIPSO-UHFFFAOYSA-N 0 3 456.630 5.567 40 0 JKABHN Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1NC(=O)C(C)C ZINC000224082292 569932739 /nfs/dbraw/zinc/93/27/39/569932739.db2.gz VEDMSCPKVBTPKP-FTJBHMTQSA-N 0 3 496.640 5.347 40 0 JKABHN Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)ccc1NC(=O)C(C)C ZINC000224082396 569932769 /nfs/dbraw/zinc/93/27/69/569932769.db2.gz VEDMSCPKVBTPKP-CLJLJLNGSA-N 0 3 496.640 5.347 40 0 JKABHN Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)ccc1NC(=O)C(C)C ZINC000224082347 569932774 /nfs/dbraw/zinc/93/27/74/569932774.db2.gz VEDMSCPKVBTPKP-IZZNHLLZSA-N 0 3 496.640 5.347 40 0 JKABHN CCC1(CC)C[C@@H](NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c2ccccc2O1 ZINC000224194145 569935955 /nfs/dbraw/zinc/93/59/55/569935955.db2.gz SSTCILOIXKWHSY-HHHXNRCGSA-N 0 3 454.614 6.057 40 0 JKABHN S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(Br)cc1 ZINC000224487292 569945968 /nfs/dbraw/zinc/94/59/68/569945968.db2.gz KSICQGOIGYKOSX-VXKWHMMOSA-N 0 3 476.403 5.207 40 0 JKABHN CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 ZINC000225337718 569991253 /nfs/dbraw/zinc/99/12/53/569991253.db2.gz XARMJHUAFGGWKW-RPBOFIJWSA-N 0 3 455.587 5.232 40 0 JKABHN S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(OC2CCCC2)cc1 ZINC000225363862 569993128 /nfs/dbraw/zinc/99/31/28/569993128.db2.gz QAEGTXUAISOHKX-RRPNLBNLSA-N 0 3 481.625 5.766 40 0 JKABHN CC(C)Sc1nnc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)s1 ZINC000225443127 569997021 /nfs/dbraw/zinc/99/70/21/569997021.db2.gz IDAGBVXCCJYCRF-UHFFFAOYSA-N 0 3 466.676 5.746 40 0 JKABHN CC1CCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCOCC3)cc2)CC1 ZINC000225582128 570007452 /nfs/dbraw/zinc/00/74/52/570007452.db2.gz DOQQJEVCXMRASJ-UHFFFAOYSA-N 0 3 491.459 5.791 40 0 JKABHN CC(C)c1nc(Cc2ccc(NC(=O)[C@H]3CCCN(Cc4ccc(Cl)cc4)C3)cc2)no1 ZINC000225904994 570026699 /nfs/dbraw/zinc/02/66/99/570026699.db2.gz FPBLHGZIBKHWSR-FQEVSTJZSA-N 0 3 452.986 5.288 40 0 JKABHN O=C(c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000408923296 570077807 /nfs/dbraw/zinc/07/78/07/570077807.db2.gz BICNAQZBLYPXEZ-UHFFFAOYSA-N 0 3 471.620 5.243 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000253616929 570105025 /nfs/dbraw/zinc/10/50/25/570105025.db2.gz XYVQEATUUZJMBO-BWKNWUBXSA-N 0 3 476.690 5.479 40 0 JKABHN COC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCCn3ccnc3)c2)CC1 ZINC000257202007 570108307 /nfs/dbraw/zinc/10/83/07/570108307.db2.gz AKBVFYBUOWPYPN-UHFFFAOYSA-N 0 3 470.013 5.066 40 0 JKABHN Cc1ccc(F)cc1CN1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 ZINC000257207828 570110263 /nfs/dbraw/zinc/11/02/63/570110263.db2.gz BJLWMUBETGKFEN-UHFFFAOYSA-N 0 3 474.620 5.844 40 0 JKABHN O=C1O[C@@]2(CN1Cc1ccccc1)CCCN(Cc1cccc(OCc3ccccn3)c1)CC2 ZINC000257212923 570111864 /nfs/dbraw/zinc/11/18/64/570111864.db2.gz CFLCVBYVIFYCCU-NDEPHWFRSA-N 0 3 457.574 5.038 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)NC3CCC(C)(C)CC3)N[C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257212523 570111868 /nfs/dbraw/zinc/11/18/68/570111868.db2.gz CDVCCWHDMDVWGW-TZYHBYERSA-N 0 3 475.052 5.702 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccccc3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257215365 570112635 /nfs/dbraw/zinc/11/26/35/570112635.db2.gz CPTNWSYCQKRQHX-BVSLBCMMSA-N 0 3 456.512 5.482 40 0 JKABHN CC(C)=CCOc1cc2c(cc1CN(C)CCc1ccccc1)OC(C)(C)[C@H]1CC[C@H](C)O[C@H]21 ZINC000257219236 570113913 /nfs/dbraw/zinc/11/39/13/570113913.db2.gz DGCOIKWQTZURGL-ALYLKEMTSA-N 0 3 463.662 6.733 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N[C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257220114 570114109 /nfs/dbraw/zinc/11/41/09/570114109.db2.gz DJPIARIOSOZDEJ-HSQYWUDLSA-N 0 3 475.395 5.910 40 0 JKABHN CC(C)c1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)c1 ZINC000257221361 570114383 /nfs/dbraw/zinc/11/43/83/570114383.db2.gz DOSRLWYCZSXAFU-YNJKOYDBSA-N 0 3 483.031 6.380 40 0 JKABHN O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H](C(=O)c2cccc(Cl)c2)[C@H](c2cccc(F)c2)N1 ZINC000257222504 570114895 /nfs/dbraw/zinc/11/48/95/570114895.db2.gz DTNJSNPIOVOKRI-ZJXALWQWSA-N 0 3 481.011 5.466 40 0 JKABHN CCCc1ccc(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)o1 ZINC000257224297 570115487 /nfs/dbraw/zinc/11/54/87/570115487.db2.gz FBEQNROHXKGNAQ-UHFFFAOYSA-N 0 3 474.645 5.942 40 0 JKABHN O=C1O[C@]2(CN1c1ccc(F)cc1)CCCN(Cc1ccccc1OCc1cccnc1)CC2 ZINC000257225882 570115892 /nfs/dbraw/zinc/11/58/92/570115892.db2.gz FIFORYNBEWTAMQ-HHHXNRCGSA-N 0 3 461.537 5.181 40 0 JKABHN CN1CCC(Cc2ccccc2)(C(=O)N2CCC[C@H]2c2cccc(Cc3ccccc3F)n2)CC1 ZINC000257241489 570120662 /nfs/dbraw/zinc/12/06/62/570120662.db2.gz HYFBBQFQEXRISX-NDEPHWFRSA-N 0 3 471.620 5.430 40 0 JKABHN CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2C(=O)c2ccccc2CN2CCCCC2)n1 ZINC000257243089 570121059 /nfs/dbraw/zinc/12/10/59/570121059.db2.gz IFKGXOIIINKSJF-SANMLTNESA-N 0 3 469.633 5.173 40 0 JKABHN CC(C)Oc1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)c1 ZINC000257243594 570121155 /nfs/dbraw/zinc/12/11/55/570121155.db2.gz IHRJPGHFVXNAHB-OPXMRZJTSA-N 0 3 499.030 6.043 40 0 JKABHN Cc1cc(O[C@H]2C[C@H](NC(=O)OC(C)(C)C)[C@@H](N(C)CCc3ccccc3)[C@@H]2O)cc(C(C)C)c1 ZINC000257245354 570121559 /nfs/dbraw/zinc/12/15/59/570121559.db2.gz IPCOHUXQNINHEX-GWMMUDDPSA-N 0 3 482.665 5.067 40 0 JKABHN O=C(c1ccccc1CN1CCCC1)N1CCC[C@H](c2nccnc2Oc2ccccc2F)C1 ZINC000257253556 570124149 /nfs/dbraw/zinc/12/41/49/570124149.db2.gz JZJMSUJQQYRDOI-NRFANRHFSA-N 0 3 460.553 5.024 40 0 JKABHN CC(C)(C)C1CCC(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)CC1 ZINC000257264830 570127914 /nfs/dbraw/zinc/12/79/14/570127914.db2.gz LWDLRBHUPOWZJV-VDAMFIKVSA-N 0 3 485.116 6.199 40 0 JKABHN CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)cc1 ZINC000257266184 570128360 /nfs/dbraw/zinc/12/83/60/570128360.db2.gz MBXLULRISKQMQM-HVCNVCAESA-N 0 3 465.041 6.240 40 0 JKABHN O=C(c1ccc(OCCN2CCCC2)cc1)N1CCC[C@H]1c1cncc(Cc2cccc(Cl)c2)n1 ZINC000257266641 570128578 /nfs/dbraw/zinc/12/85/78/570128578.db2.gz MDVPNFLNNICYIC-MHZLTWQESA-N 0 3 491.035 5.173 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257268766 570129287 /nfs/dbraw/zinc/12/92/87/570129287.db2.gz MNCKWMUMDMXWGD-BVSLBCMMSA-N 0 3 474.502 5.622 40 0 JKABHN CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)CC1 ZINC000257277537 570131926 /nfs/dbraw/zinc/13/19/26/570131926.db2.gz NYHXHPRHILNLQE-UHFFFAOYSA-N 0 3 459.609 5.110 40 0 JKABHN O=C1CCC[C@]2(CN(Cc3cccc(OCc4ccccc4)c3)C[C@H]2c2ccc(F)c(F)c2)N1 ZINC000257278613 570132371 /nfs/dbraw/zinc/13/23/71/570132371.db2.gz OCXYETJEJYPPLR-RBJSKKJNSA-N 0 3 462.540 5.182 40 0 JKABHN COCc1ccc(OC)c(CN2CCC[C@@H](c3cc(N4CCCCC4)nc(-c4cccnc4)n3)C2)c1 ZINC000257287044 570134755 /nfs/dbraw/zinc/13/47/55/570134755.db2.gz POGQFDCXMFKBCF-XMMPIXPASA-N 0 3 487.648 5.064 40 0 JKABHN COc1cccc(-c2cc(C(=O)N3[C@H](Cc4ccccc4)[C@@H]4C[C@@]5(C)[C@H](CCC[C@@H]35)N4C)on2)c1 ZINC000257289750 570135397 /nfs/dbraw/zinc/13/53/97/570135397.db2.gz QAAGJCJSRHVKTQ-FBMGDHKISA-N 0 3 471.601 5.049 40 0 JKABHN CN1CCC(Cc2ccccc2F)(C(=O)N2CCC(Cc3cccc4cccnc43)CC2)CC1 ZINC000257289724 570135421 /nfs/dbraw/zinc/13/54/21/570135421.db2.gz PZXIDXOIPKQVDJ-UHFFFAOYSA-N 0 3 459.609 5.110 40 0 JKABHN Cc1cccnc1CN1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 ZINC000257294966 570136879 /nfs/dbraw/zinc/13/68/79/570136879.db2.gz QWLKBSPWZSBOJC-UHFFFAOYSA-N 0 3 457.618 5.100 40 0 JKABHN CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2cccc(C(F)(F)F)c2)N1 ZINC000257297378 570137611 /nfs/dbraw/zinc/13/76/11/570137611.db2.gz RGZJAKKMPAXUOV-HJNYFJLDSA-N 0 3 492.630 6.175 40 0 JKABHN COc1cc(CN2CCC(COc3ccc(C)cc3C)(OC)CC2)ccc1OCCCn1cccn1 ZINC000257299716 570138320 /nfs/dbraw/zinc/13/83/20/570138320.db2.gz RRFHPCMVNGIZNN-UHFFFAOYSA-N 0 3 493.648 5.038 40 0 JKABHN Cc1ncsc1-c1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N(C)[C@H]3Cc2ccccc2)ccn1 ZINC000257310817 570141777 /nfs/dbraw/zinc/14/17/77/570141777.db2.gz UGSNQWIYANMMIC-CPIYQPHESA-N 0 3 472.658 5.212 40 0 JKABHN CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)cc1 ZINC000257311304 570141950 /nfs/dbraw/zinc/14/19/50/570141950.db2.gz UIVVYMVGZXDJMB-HVCNVCAESA-N 0 3 481.040 5.904 40 0 JKABHN CC(C)c1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)cc1 ZINC000257321588 570144895 /nfs/dbraw/zinc/14/48/95/570144895.db2.gz WCGKYIAXXCHONK-YNJKOYDBSA-N 0 3 483.031 6.380 40 0 JKABHN CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)cc1 ZINC000257321587 570144914 /nfs/dbraw/zinc/14/49/14/570144914.db2.gz WCGKYIAXXCHONK-OPXMRZJTSA-N 0 3 483.031 6.380 40 0 JKABHN COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCCn3cccn3)cc2)CC1 ZINC000257323539 570145506 /nfs/dbraw/zinc/14/55/06/570145506.db2.gz WKSZGWNDAITWRW-UHFFFAOYSA-N 0 3 463.622 5.029 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257324483 570145808 /nfs/dbraw/zinc/14/58/08/570145808.db2.gz WOVXWFTWTKVBGG-BVSLBCMMSA-N 0 3 490.957 6.136 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257324484 570145827 /nfs/dbraw/zinc/14/58/27/570145827.db2.gz WOVXWFTWTKVBGG-HJNYFJLDSA-N 0 3 490.957 6.136 40 0 JKABHN Cc1ncsc1-c1ncccc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C)[C@H]2Cc1ccccc1 ZINC000257328393 570147097 /nfs/dbraw/zinc/14/70/97/570147097.db2.gz XFKMLZSLWKRCFQ-KGRBZTTASA-N 0 3 472.658 5.212 40 0 JKABHN COc1cc(CN2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCCn1ccnc1 ZINC000257339875 570150407 /nfs/dbraw/zinc/15/04/07/570150407.db2.gz ZDOBYOYQYZWNRV-GDLZYMKVSA-N 0 3 493.648 5.119 40 0 JKABHN O=C(C1CCN(Cc2ccncc2)CC1)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 ZINC000257343201 570151230 /nfs/dbraw/zinc/15/12/30/570151230.db2.gz ZRWSUYHKELWAOK-DEOSSOPVSA-N 0 3 497.565 5.456 40 0 JKABHN Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3ccc4cc[nH]c4c3)C2)ccc1Cl ZINC000257344255 570151704 /nfs/dbraw/zinc/15/17/04/570151704.db2.gz ZWIBRIFINVEFOY-MUUNZHRXSA-N 0 3 496.051 5.040 40 0 JKABHN Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCN(C)C)n2)ccc1C(C)C ZINC000329071202 570184028 /nfs/dbraw/zinc/18/40/28/570184028.db2.gz ZNQMHYBNSVDVOK-UHFFFAOYSA-N 0 3 473.543 6.191 40 0 JKABHN O=C(Nc1ccccc1Sc1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000409265355 570188349 /nfs/dbraw/zinc/18/83/49/570188349.db2.gz HSVVFZKIFOTXGP-UHFFFAOYSA-N 0 3 450.607 6.648 40 0 JKABHN CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)CC1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000020798636 195226424 /nfs/dbraw/zinc/22/64/24/195226424.db2.gz BNVIBWFMMAIGME-QGZVFWFLSA-N 0 3 461.345 5.131 40 0 JKABHN CCc1ccc(NC(=O)CC2C(=O)N(CCc3c[nH]c4ccccc34)c3nc4ccccc4n32)cc1 ZINC000021005863 195266223 /nfs/dbraw/zinc/26/62/23/195266223.db2.gz KDYOZIBQRWYDKX-SANMLTNESA-N 0 3 477.568 5.239 40 0 JKABHN COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000059108650 195389147 /nfs/dbraw/zinc/38/91/47/195389147.db2.gz JPXMEUIQNPTIEY-UHFFFAOYSA-N 0 3 480.406 5.032 40 0 JKABHN Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C2ON1c1ccccc1 ZINC000096298257 130052604 /nfs/dbraw/zinc/05/26/04/130052604.db2.gz RBBCIPDUDXIEHR-FKBYEOEOSA-N 0 3 452.432 5.065 40 0 JKABHN CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CN4CCCCC4)cc3)c2)cc1 ZINC000044939095 519021162 /nfs/dbraw/zinc/02/11/62/519021162.db2.gz BCYPFJVSUVFIBM-UHFFFAOYSA-N 0 3 469.629 6.475 40 0 JKABHN CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(CN4CCCCC4)cc3)c2)cc1 ZINC000044938927 519022827 /nfs/dbraw/zinc/02/28/27/519022827.db2.gz KKZITYSFENRFHA-UHFFFAOYSA-N 0 3 454.614 6.453 40 0 JKABHN CC(C)C[C@@H]1N[C@H](C(=O)NCc2ccccc2)Cc2cn(Cc3ccncc3)c3cccc1c23 ZINC000049171619 519280785 /nfs/dbraw/zinc/28/07/85/519280785.db2.gz UKBGCVSFOHJGPP-UIOOFZCWSA-N 0 3 452.602 5.003 40 0 biogenic,in-vitro JKABHN CCCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022454235 519864765 /nfs/dbraw/zinc/86/47/65/519864765.db2.gz SIGUESLDUAWFPE-UMTXDNHDSA-N 0 3 451.655 5.071 40 0 in-vitro JKABHN CCOc1cc(CNCCOC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688551 520714158 /nfs/dbraw/zinc/71/41/58/520714158.db2.gz YTXCNXFRGHOROV-UHFFFAOYSA-N 0 3 463.199 5.470 40 0 JKABHN CCOc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688430 520719129 /nfs/dbraw/zinc/71/91/29/520719129.db2.gz HJEMDDLKLAKEGA-SFHVURJKSA-N 0 3 454.792 5.349 40 0 JKABHN CCOc1cc(CNC[C@H](O)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688566 520719165 /nfs/dbraw/zinc/71/91/65/520719165.db2.gz QZYXGTPHCWWQCI-QFIPXVFZSA-N 0 3 480.819 6.448 40 0 JKABHN CCOc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688429 520719393 /nfs/dbraw/zinc/71/93/93/520719393.db2.gz TZXFTQOHHNPQJF-QFIPXVFZSA-N 0 3 490.825 5.903 40 0 JKABHN COc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195433 522460297 /nfs/dbraw/zinc/46/02/97/522460297.db2.gz VXJYLPHLZYVATJ-OAQYLSRUSA-N 0 3 476.798 5.513 40 0 JKABHN COc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000016216612 523974594 /nfs/dbraw/zinc/97/45/94/523974594.db2.gz HUKLIBCSKLUCBA-UHFFFAOYSA-N 0 3 495.244 6.676 40 0 JKABHN COc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1 ZINC000016216606 523974777 /nfs/dbraw/zinc/97/47/77/523974777.db2.gz DXEADFFPQKGIQS-UHFFFAOYSA-N 0 3 460.799 6.022 40 0 JKABHN COc1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4cccnc4)c4cccc(c34)[C@H](CC(C)C)N2)cc1 ZINC000049171590 524063416 /nfs/dbraw/zinc/06/34/16/524063416.db2.gz ONMBBOZWXRIISZ-SVBPBHIXSA-N 0 3 482.628 5.011 40 0 biogenic,in-vitro JKABHN Fc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000016401411 526330104 /nfs/dbraw/zinc/33/01/04/526330104.db2.gz TVBVMRCUVLUGJX-UHFFFAOYSA-N 0 3 483.208 6.806 40 0 JKABHN O=c1c(-c2cc3ccccc3s2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cnc3ccccc3c2)C1 ZINC000020503199 527448062 /nfs/dbraw/zinc/44/80/62/527448062.db2.gz PAYOVPBPLPQZPH-NZQKXSOJSA-N 0 3 463.606 5.898 40 0 biogenic,in-vitro JKABHN CCOc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccco2)N2CCC(C)CC2)cc1 ZINC000001298098 553940715 /nfs/dbraw/zinc/94/07/15/553940715.db2.gz JJAIEKCBLMIITK-XMMPIXPASA-N 0 3 452.620 6.430 40 0 JKABHN O=C(CN1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1)N(C1CCCCC1)C1CCCCC1 ZINC000001326232 553942164 /nfs/dbraw/zinc/94/21/64/553942164.db2.gz GKCJNWRPZJZTJA-UHFFFAOYSA-N 0 3 457.062 5.890 40 0 JKABHN O=C(CN1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1)Nc1ccc(C2CCCCC2)cc1 ZINC000001358804 553957959 /nfs/dbraw/zinc/95/79/59/553957959.db2.gz BNCJYPVDODSFSJ-UHFFFAOYSA-N 0 3 451.014 6.082 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001371115 553960921 /nfs/dbraw/zinc/96/09/21/553960921.db2.gz CAJPGVZDZAFKIQ-HSZRJFAPSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001371111 553960961 /nfs/dbraw/zinc/96/09/61/553960961.db2.gz DQKTYJZNJBKWBK-OAQYLSRUSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001371366 553961836 /nfs/dbraw/zinc/96/18/36/553961836.db2.gz WCDMOCYWYYZVAN-FQEVSTJZSA-N 0 3 467.013 5.317 40 0 JKABHN COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)N2CCC(C)CC2)cc1OC ZINC000002546472 554234987 /nfs/dbraw/zinc/23/49/87/554234987.db2.gz JEUHAKWBUWNNHN-AREMUKBSSA-N 0 3 478.658 6.456 40 0 JKABHN Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccc(C(F)(F)F)c2)N2C[C@H](C)C[C@@H](C)C2)c1C ZINC000002659608 554273721 /nfs/dbraw/zinc/27/37/21/554273721.db2.gz YIYHGBBJAPVMAK-CKNGIIGNSA-N 0 3 490.591 7.296 40 0 JKABHN COc1ccc(CCN2[C@@H](CC(=O)c3ccccc3)CCC[C@H]2CC(=O)c2ccccc2)cc1 ZINC000005082452 554486351 /nfs/dbraw/zinc/48/63/51/554486351.db2.gz AMSBWFOEIREWJZ-MKPDMIMOSA-N 0 3 455.598 6.007 40 0 JKABHN O=C1c2c(c3ccccc3nc2/C=C\c2ccc(Cl)c(Cl)c2)C(=O)N1CCN1CCCCC1 ZINC000005083212 554486600 /nfs/dbraw/zinc/48/66/00/554486600.db2.gz FMEXYMLLUKMJGC-LUAWRHEFSA-N 0 3 480.395 5.794 40 0 JKABHN CCN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)CC1 ZINC000008832664 554727677 /nfs/dbraw/zinc/72/76/77/554727677.db2.gz YTQOAQGEYLYBOB-CSKARUKUSA-N 0 3 470.400 6.047 40 0 JKABHN CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1 ZINC000008832658 554727680 /nfs/dbraw/zinc/72/76/80/554727680.db2.gz DABUTSPFBFSBEY-UHFFFAOYSA-N 0 3 454.368 5.103 40 0 JKABHN Cc1cccc(CN2CCC(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2)c1 ZINC000009063041 554880521 /nfs/dbraw/zinc/88/05/21/554880521.db2.gz PYPPLMNLTRIWHA-JOCHJYFZSA-N 0 3 455.602 5.337 40 0 JKABHN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4C)cc3)CC2)cc1 ZINC000009063153 554880799 /nfs/dbraw/zinc/88/07/99/554880799.db2.gz HHSKTGSBEOXNFF-UHFFFAOYSA-N 0 3 491.657 5.263 40 0 JKABHN Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1 ZINC000009063329 554881086 /nfs/dbraw/zinc/88/10/86/554881086.db2.gz JIGYGKTUNDJDOX-UHFFFAOYSA-N 0 3 498.048 5.300 40 0 JKABHN Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)cc2)c1 ZINC000009063607 554881398 /nfs/dbraw/zinc/88/13/98/554881398.db2.gz HBIMECNHTUULNO-UHFFFAOYSA-N 0 3 495.620 5.094 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)c(C)c1 ZINC000009158528 554948338 /nfs/dbraw/zinc/94/83/38/554948338.db2.gz VFGVPJFOWZWFSG-GSDHBNRESA-N 0 3 454.570 5.652 40 0 JKABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O ZINC000009159428 554948962 /nfs/dbraw/zinc/94/89/62/554948962.db2.gz ILMPGOMHZRFJFW-ZLNRFVROSA-N 0 3 483.351 5.443 40 0 JKABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 ZINC000009346335 555113085 /nfs/dbraw/zinc/11/30/85/555113085.db2.gz DLMAWDOBBYYXGS-ZLNRFVROSA-N 0 3 482.458 5.155 40 0 JKABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 ZINC000009424876 555189645 /nfs/dbraw/zinc/18/96/45/555189645.db2.gz AHVAHEGIIFNXEB-GVAUOCQISA-N 0 3 476.960 5.570 40 0 JKABHN Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C5CCCCC5)CC4)n3n2)c1 ZINC000013562733 555497584 /nfs/dbraw/zinc/49/75/84/555497584.db2.gz RPFIJRPNMUPODP-UHFFFAOYSA-N 0 3 451.618 5.826 40 0 JKABHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ncoc1-c1ccc(F)cc1 ZINC000013565391 555501486 /nfs/dbraw/zinc/50/14/86/555501486.db2.gz ZGFQAEAFHUOWMC-UHFFFAOYSA-N 0 3 456.521 5.055 40 0 JKABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000013659420 555555947 /nfs/dbraw/zinc/55/59/47/555555947.db2.gz JAKSDEKBLIRJKK-FKBYEOEOSA-N 0 3 469.324 5.053 40 0 JKABHN CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(CCC3=CCCCC3)c3nc4ccccc4n32)cc1 ZINC000019962063 555573284 /nfs/dbraw/zinc/57/32/84/555573284.db2.gz OVMPDCRHRINHSN-DEOSSOPVSA-N 0 3 486.572 5.020 40 0 JKABHN CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(CCC3=CCCCC3)c3nc4ccccc4n32)cc1 ZINC000019962061 555573423 /nfs/dbraw/zinc/57/34/23/555573423.db2.gz OVMPDCRHRINHSN-XMMPIXPASA-N 0 3 486.572 5.020 40 0 JKABHN O=C(CC1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 ZINC000019962076 555573466 /nfs/dbraw/zinc/57/34/66/555573466.db2.gz JASTXFMOHTVHOS-QFIPXVFZSA-N 0 3 450.489 5.122 40 0 JKABHN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000013770512 555614622 /nfs/dbraw/zinc/61/46/22/555614622.db2.gz UWYACZATRJHYMB-ZNZIZOMTSA-N 0 3 490.531 5.064 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@@H]2C(=O)N1c1ccccc1 ZINC000013777171 555617115 /nfs/dbraw/zinc/61/71/15/555617115.db2.gz KPTSLMXGOYHPKY-KCHLEUMXSA-N 0 3 476.532 5.317 40 0 JKABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 ZINC000013787278 555619822 /nfs/dbraw/zinc/61/98/22/555619822.db2.gz GWYMEFLNMYFRLW-DSITVLBTSA-N 0 3 456.542 5.044 40 0 JKABHN O=C(NCCSCc1ccccc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000020239922 555734594 /nfs/dbraw/zinc/73/45/94/555734594.db2.gz WSNQFTSYRBMKOH-UHFFFAOYSA-N 0 3 458.671 5.805 40 0 JKABHN CCOC(=O)c1ccccc1NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000020241904 555737922 /nfs/dbraw/zinc/73/79/22/555737922.db2.gz YRCOEXTTYRRDMR-UHFFFAOYSA-N 0 3 456.586 5.570 40 0 JKABHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2)CC1 ZINC000014277258 555785526 /nfs/dbraw/zinc/78/55/26/555785526.db2.gz QMJRZYZCCWHOJU-UHFFFAOYSA-N 0 3 483.037 5.177 40 0 JKABHN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000014291060 555791832 /nfs/dbraw/zinc/79/18/32/555791832.db2.gz FFFOUGZWHFZNSR-LJQANCHMSA-N 0 3 484.427 5.722 40 0 JKABHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1sc2cc(Cl)ccc2c1Cl ZINC000014291064 555791838 /nfs/dbraw/zinc/79/18/38/555791838.db2.gz MLCUFFXHXCLXEM-UHFFFAOYSA-N 0 3 496.463 6.783 40 0 JKABHN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000014291061 555791858 /nfs/dbraw/zinc/79/18/58/555791858.db2.gz FFFOUGZWHFZNSR-IBGZPJMESA-N 0 3 484.427 5.722 40 0 JKABHN COc1ccc(CCNCc2cc(OCc3ccccc3)c(OC)cc2Br)cc1 ZINC000020518180 555792312 /nfs/dbraw/zinc/79/23/12/555792312.db2.gz VZUYJQZESAGFEH-UHFFFAOYSA-N 0 3 456.380 5.378 40 0 JKABHN Cc1ccc([C@H]([C@H](O)C(=O)c2c[nH]c3ccccc23)N2CCC(Cc3ccccc3)CC2)cc1 ZINC000015018026 555858915 /nfs/dbraw/zinc/85/89/15/555858915.db2.gz GWDURCNKVLOSMB-DGPALRBDSA-N 0 3 452.598 5.716 40 0 JKABHN Cc1ccc([C@@H]([C@H](O)C(=O)c2c[nH]c3ccccc23)N2CCC(Cc3ccccc3)CC2)cc1 ZINC000015018025 555859048 /nfs/dbraw/zinc/85/90/48/555859048.db2.gz GWDURCNKVLOSMB-JDXGNMNLSA-N 0 3 452.598 5.716 40 0 JKABHN Cc1ccc([C@H]([C@@H](O)C(=O)c2c[nH]c3ccccc23)N2CCC(Cc3ccccc3)CC2)cc1 ZINC000015018024 555859058 /nfs/dbraw/zinc/85/90/58/555859058.db2.gz GWDURCNKVLOSMB-PQHLKRTFSA-N 0 3 452.598 5.716 40 0 JKABHN Cc1ccc([C@@H]([C@@H](O)C(=O)c2c[nH]c3ccccc23)N2CCC(Cc3ccccc3)CC2)cc1 ZINC000015018023 555859064 /nfs/dbraw/zinc/85/90/64/555859064.db2.gz GWDURCNKVLOSMB-MFMCTBQISA-N 0 3 452.598 5.716 40 0 JKABHN Clc1ccc(COc2ccc(Br)cc2CNCCCN2CCOCC2)c(Cl)c1 ZINC000022074071 555870549 /nfs/dbraw/zinc/87/05/49/555870549.db2.gz CXXSMFYPWMQXSL-UHFFFAOYSA-N 0 3 488.253 5.147 40 0 JKABHN COc1cc(CN[C@@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022074201 555870912 /nfs/dbraw/zinc/87/09/12/555870912.db2.gz ZPHGYNZTOCNBLV-HNNXBMFYSA-N 0 3 450.793 7.085 40 0 JKABHN CCOc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000022074167 555871076 /nfs/dbraw/zinc/87/10/76/555871076.db2.gz GLIAZQHBNOZCKU-QGZVFWFLSA-N 0 3 474.826 6.931 40 0 JKABHN COc1cc(CN[C@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022074203 555871088 /nfs/dbraw/zinc/87/10/88/555871088.db2.gz ZPHGYNZTOCNBLV-OAHLLOKOSA-N 0 3 450.793 7.085 40 0 JKABHN CCN(CC)CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000022075521 555871322 /nfs/dbraw/zinc/87/13/22/555871322.db2.gz PQQNQAWCZPOVQM-UHFFFAOYSA-N 0 3 460.243 5.766 40 0 JKABHN COc1ccc(CNCc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1 ZINC000022076737 555871564 /nfs/dbraw/zinc/87/15/64/555871564.db2.gz NUHJXDJOQKBGGP-UHFFFAOYSA-N 0 3 476.798 5.989 40 0 JKABHN CCOc1cc(CNCc2ccc(OC)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022076749 555871587 /nfs/dbraw/zinc/87/15/87/555871587.db2.gz BFPJLMPSRLDLGF-UHFFFAOYSA-N 0 3 490.825 6.379 40 0 JKABHN CCOc1cc(CNCc2ccc(OC)cc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022076759 555871621 /nfs/dbraw/zinc/87/16/21/555871621.db2.gz DKFUYNGHCINWCQ-UHFFFAOYSA-N 0 3 474.370 5.864 40 0 JKABHN CCOc1cc(CNCc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1F ZINC000022076763 555871666 /nfs/dbraw/zinc/87/16/66/555871666.db2.gz UNAAPQUNEOYFKN-UHFFFAOYSA-N 0 3 474.370 5.864 40 0 JKABHN c1ccc(COc2ccc3ccccc3c2CNCCSc2nnnn2-c2ccccc2)cc1 ZINC000022107809 555874640 /nfs/dbraw/zinc/87/46/40/555874640.db2.gz NRDYGMONCLSFLF-UHFFFAOYSA-N 0 3 467.598 5.276 40 0 JKABHN Fc1ccc(COc2ccc(Cl)cc2CNCCCSc2nnnn2-c2ccccc2)cc1 ZINC000022108991 555875803 /nfs/dbraw/zinc/87/58/03/555875803.db2.gz GZAKZZIWSNEQBI-UHFFFAOYSA-N 0 3 484.000 5.306 40 0 JKABHN CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc21 ZINC000015150970 555880731 /nfs/dbraw/zinc/88/07/31/555880731.db2.gz FBRKYRSUSJWLHH-QLWBXOBMSA-N 0 3 478.633 5.102 40 0 biogenic,in-vitro JKABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000012017480 555885330 /nfs/dbraw/zinc/88/53/30/555885330.db2.gz YCKZIYVRIPZFNG-VABKMULXSA-N 0 3 499.350 5.062 40 0 JKABHN CCc1ccc(N2C(=O)C3=C(C2=O)C(c2ccc(C(C)C)cc2)Nc2ccccc2S3)cc1 ZINC000022536632 555933624 /nfs/dbraw/zinc/93/36/24/555933624.db2.gz RWHAMOKATOEQNO-VWLOTQADSA-N 0 3 454.595 6.459 40 0 JKABHN CCOc1ccc(C2Nc3ccccc3SC3=C2C(=O)N(c2ccc(Cl)cc2)C3=O)cc1 ZINC000022571546 555937405 /nfs/dbraw/zinc/93/74/05/555937405.db2.gz YEYSAKATWBBQET-JOCHJYFZSA-N 0 3 462.958 5.825 40 0 JKABHN COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(CN2CCCCC2)cc1 ZINC000022739113 555948576 /nfs/dbraw/zinc/94/85/76/555948576.db2.gz JTJKNVZNFZIURW-UHFFFAOYSA-N 0 3 482.216 5.458 40 0 JKABHN O=C1[C@H]2[C@H](Cc3ccccc3)N[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000012376246 555963528 /nfs/dbraw/zinc/96/35/28/555963528.db2.gz JZNSHSOKIWJMSS-MLCQCVOFSA-N 0 3 451.353 5.055 40 0 JKABHN CCOc1cc(CNCCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000023471939 556074019 /nfs/dbraw/zinc/07/40/19/556074019.db2.gz VQWXALPLEYLTPR-UHFFFAOYSA-N 0 3 473.828 5.046 40 0 JKABHN CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCCN1CC ZINC000012635587 556094319 /nfs/dbraw/zinc/09/43/19/556094319.db2.gz WOIZXHARACAJMI-XMMPIXPASA-N 0 3 476.690 5.391 40 0 JKABHN CN(C)CCCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs/c1=N\c1ccccc1 ZINC000012659044 556100103 /nfs/dbraw/zinc/10/01/03/556100103.db2.gz YBINNOMVIRWVBR-WCTVFOPTSA-N 0 3 465.707 6.701 40 0 JKABHN CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCN3CC)C(=O)Nc3ccc(Cl)cc3)cc2c1 ZINC000012708934 556104184 /nfs/dbraw/zinc/10/41/84/556104184.db2.gz ZAZKKDHVSGBQCP-JOCHJYFZSA-N 0 3 483.012 5.099 40 0 JKABHN CCOc1cc(CN[C@@H](CC)CO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016611371 556148013 /nfs/dbraw/zinc/14/80/13/556148013.db2.gz SIUHYLAOTXRQLB-INIZCTEOSA-N 0 3 477.226 5.594 40 0 JKABHN CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000012959263 556162569 /nfs/dbraw/zinc/16/25/69/556162569.db2.gz TXVNNFDXQZFMBQ-UZIKMYSZSA-N 0 3 464.993 5.915 40 0 JKABHN Cc1nn2c(nc(-c3ccccc3)cc2N2CCN(Cc3ccc(C)cc3C)CC2)c1-c1ccccc1 ZINC000027585058 556300570 /nfs/dbraw/zinc/30/05/70/556300570.db2.gz XSPPAPAKHNMURH-UHFFFAOYSA-N 0 3 487.651 6.311 40 0 JKABHN COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C\c2ccc(Cl)cc2)cc1 ZINC000031261918 556395088 /nfs/dbraw/zinc/39/50/88/556395088.db2.gz RUAOVVIUGUOYHA-WAYWQWQTSA-N 0 3 456.995 5.295 40 0 JKABHN CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1CC1=NCCc2cc(OC)c(OC)cc21 ZINC000095099391 560062517 /nfs/dbraw/zinc/06/25/17/560062517.db2.gz FBRKYRSUSJWLHH-IOZGHAEBSA-N 0 3 478.633 5.102 40 0 biogenic,in-vitro JKABHN CCc1cccc(C(C)C)c1NC(=O)C(=O)C(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)OC ZINC000008653174 562948599 /nfs/dbraw/zinc/94/85/99/562948599.db2.gz CVXATYQXHDGXNY-KRWDZBQOSA-N 0 3 493.387 5.005 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 ZINC000035828502 569712725 /nfs/dbraw/zinc/71/27/25/569712725.db2.gz NVTAQODLHBKFID-SMIHKQSGSA-N 0 3 497.378 5.833 40 0 JKABHN CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000095483645 569725155 /nfs/dbraw/zinc/72/51/55/569725155.db2.gz RSYSVVPXMQQROL-VJBWXMMDSA-N 0 3 467.352 5.607 40 0 JKABHN O=C1C2ON(c3ccc(Cl)cc3)[C@H](c3cccs3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000100558862 569764627 /nfs/dbraw/zinc/76/46/27/569764627.db2.gz VDJMILZIOPAUCW-QRVBRYPASA-N 0 3 478.879 5.471 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1Cl ZINC000100845480 569772185 /nfs/dbraw/zinc/77/21/85/569772185.db2.gz UEOMMGWREDPZEA-FSSWDIPSSA-N 0 3 497.776 5.462 40 0 JKABHN CCOc1cc(CNCCc2ccccc2)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000036611718 569777688 /nfs/dbraw/zinc/77/76/88/569777688.db2.gz KBMXHTTVNAFZQA-UHFFFAOYSA-N 0 3 483.406 5.198 40 0 JKABHN CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](Cc4ccccc4)[C@@H]3C2=O)cc1 ZINC000101030382 569780156 /nfs/dbraw/zinc/78/01/56/569780156.db2.gz IPFLJDRUQGGQBC-PVHODMMVSA-N 0 3 470.569 5.177 40 0 JKABHN CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccs4)[C@@H]3C2=O)cc1 ZINC000101038542 569780316 /nfs/dbraw/zinc/78/03/16/569780316.db2.gz ZJEZDPAHFJVQDT-HJOGWXRNSA-N 0 3 462.571 5.368 40 0 JKABHN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(CN2CCCCC2)cc1 ZINC000037021515 569781216 /nfs/dbraw/zinc/78/12/16/569781216.db2.gz FBFTYUHTVLAMEI-UHFFFAOYSA-N 0 3 484.021 5.379 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@H]2C1=O ZINC000101076628 569781638 /nfs/dbraw/zinc/78/16/38/569781638.db2.gz CRYCDDDPTISSKT-FSSWDIPSSA-N 0 3 453.325 5.353 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 ZINC000101080981 569781786 /nfs/dbraw/zinc/78/17/86/569781786.db2.gz XTWMYHIEGIATNO-PFBJBMPXSA-N 0 3 484.596 5.824 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(CC)cc4)[C@@H]3C2=O)cc1 ZINC000101087857 569782199 /nfs/dbraw/zinc/78/21/99/569782199.db2.gz ZFEIGZFMWSEKRO-NXCFDTQHSA-N 0 3 456.542 5.089 40 0 JKABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000101127261 569783885 /nfs/dbraw/zinc/78/38/85/569783885.db2.gz OTRMFXSWOBENJI-FKBYEOEOSA-N 0 3 486.877 5.718 40 0 JKABHN CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000101130332 569784041 /nfs/dbraw/zinc/78/40/41/569784041.db2.gz UWYACZATRJHYMB-GSDHBNRESA-N 0 3 490.531 5.064 40 0 JKABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 ZINC000101153162 569784714 /nfs/dbraw/zinc/78/47/14/569784714.db2.gz CFBQIAMWYCHNHS-FCEKVYKBSA-N 0 3 498.623 6.214 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OCc5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000101163346 569785190 /nfs/dbraw/zinc/78/51/90/569785190.db2.gz PQWOEEQMSCRUAP-ULNSLHSMSA-N 0 3 490.559 5.625 40 0 JKABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000101167438 569785638 /nfs/dbraw/zinc/78/56/38/569785638.db2.gz LWODHHPUMNDSQK-FSSWDIPSSA-N 0 3 453.325 5.353 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 ZINC000101187089 569786453 /nfs/dbraw/zinc/78/64/53/569786453.db2.gz NUSLVQVAMIDFEU-FKBYEOEOSA-N 0 3 452.432 5.065 40 0 JKABHN CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000101190048 569786618 /nfs/dbraw/zinc/78/66/18/569786618.db2.gz FPAWZWCFCCVLGZ-BHIFYINESA-N 0 3 450.947 5.113 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C)cc4C)[C@@H]3C2=O)cc1 ZINC000101215002 569787280 /nfs/dbraw/zinc/78/72/80/569787280.db2.gz YLBGUIGLMBCHGJ-NXCFDTQHSA-N 0 3 456.542 5.143 40 0 JKABHN CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000101216934 569787384 /nfs/dbraw/zinc/78/73/84/569787384.db2.gz QELXDQHSKNAKKE-GSDHBNRESA-N 0 3 490.531 5.064 40 0 JKABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000101226934 569787542 /nfs/dbraw/zinc/78/75/42/569787542.db2.gz XXABJDWWKJLUQA-FKBYEOEOSA-N 0 3 469.324 5.053 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 ZINC000101248344 569788041 /nfs/dbraw/zinc/78/80/41/569788041.db2.gz HVEBVCCBSCCNLB-SGNDLWITSA-N 0 3 496.485 5.545 40 0 JKABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 ZINC000101252828 569788100 /nfs/dbraw/zinc/78/81/00/569788100.db2.gz DLMAWDOBBYYXGS-VABKMULXSA-N 0 3 482.458 5.155 40 0 JKABHN CC1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)cc2)CC1 ZINC000038754547 569806894 /nfs/dbraw/zinc/80/68/94/569806894.db2.gz NVANBRPVPRMRHY-UHFFFAOYSA-N 0 3 455.602 5.143 40 0 JKABHN Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4F)CC3)cc2)c1 ZINC000039748325 569811192 /nfs/dbraw/zinc/81/11/92/569811192.db2.gz GTLFSPZAUYDICH-UHFFFAOYSA-N 0 3 495.620 5.094 40 0 JKABHN Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)CC2)cc1 ZINC000039748054 569811242 /nfs/dbraw/zinc/81/12/42/569811242.db2.gz HVHHMKQAGMWXID-UHFFFAOYSA-N 0 3 498.048 5.300 40 0 JKABHN Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)cc2)c1 ZINC000039754452 569811374 /nfs/dbraw/zinc/81/13/74/569811374.db2.gz OTEVVBUUPUXEJI-UHFFFAOYSA-N 0 3 498.048 5.300 40 0 JKABHN O=C(CC1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1cccc(OC(F)(F)F)c1 ZINC000039964028 569812520 /nfs/dbraw/zinc/81/25/20/569812520.db2.gz LXPXFBIFKUTIIB-JOCHJYFZSA-N 0 3 494.473 5.094 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(Br)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102695052 569816005 /nfs/dbraw/zinc/81/60/05/569816005.db2.gz CIVBBXOPQCRVEW-HKBOAZHASA-N 0 3 483.749 5.154 40 0 JKABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000102723714 569817489 /nfs/dbraw/zinc/81/74/89/569817489.db2.gz COLRNCLXYGUNNM-FDFHNCONSA-N 0 3 469.324 5.053 40 0 JKABHN COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)C2ON1c1ccccc1 ZINC000102726396 569817680 /nfs/dbraw/zinc/81/76/80/569817680.db2.gz HEBPGXFSRJKKIQ-BHIFYINESA-N 0 3 469.324 5.053 40 0 JKABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102728036 569817951 /nfs/dbraw/zinc/81/79/51/569817951.db2.gz UQKHXXIFTXJVDW-BHIFYINESA-N 0 3 453.325 5.353 40 0 JKABHN COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)c1 ZINC000102742548 569819404 /nfs/dbraw/zinc/81/94/04/569819404.db2.gz IBYZXIMWJRVOOK-FUPPJEDESA-N 0 3 499.350 5.062 40 0 JKABHN CCCC[C@@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)C2ON1c1ccccc1 ZINC000102750249 569820907 /nfs/dbraw/zinc/82/09/07/569820907.db2.gz TUOGVVHZFULDKU-ZINXYGQCSA-N 0 3 471.395 5.344 40 0 JKABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102749785 569820929 /nfs/dbraw/zinc/82/09/29/569820929.db2.gz PCHRNFDRVIKOHO-BHIFYINESA-N 0 3 453.325 5.353 40 0 JKABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000102757138 569821560 /nfs/dbraw/zinc/82/15/60/569821560.db2.gz LWODHHPUMNDSQK-BHIFYINESA-N 0 3 453.325 5.353 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000102757252 569821578 /nfs/dbraw/zinc/82/15/78/569821578.db2.gz LQZRBGXDTNKSHL-VABKMULXSA-N 0 3 490.346 5.593 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1cccc(F)c1 ZINC000102765029 569822780 /nfs/dbraw/zinc/82/27/80/569822780.db2.gz BTMFSNWJQHGSAJ-HBMCJLEFSA-N 0 3 457.288 5.184 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000102768192 569823262 /nfs/dbraw/zinc/82/32/62/569823262.db2.gz DNMZZPBAOQSDOY-HBMCJLEFSA-N 0 3 490.840 5.549 40 0 JKABHN CC[C@@H](C(C)C)[C@@H]1N[C@H]1[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 ZINC000118927340 569863824 /nfs/dbraw/zinc/86/38/24/569863824.db2.gz BXMZOUIVFSMSKZ-FCDRMUJRSA-N 0 3 469.754 7.156 40 0 JKABHN CC[C@H](C(C)C)[C@@H]1N[C@H]1[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 ZINC000118927338 569863846 /nfs/dbraw/zinc/86/38/46/569863846.db2.gz BXMZOUIVFSMSKZ-AIWGYTSCSA-N 0 3 469.754 7.156 40 0 JKABHN Nc1c2cc3c(nc2sc1C(=O)NC1CCN(Cc2ccccc2)CC1)CC[C@H](c1ccccc1)C3 ZINC000165535039 569868030 /nfs/dbraw/zinc/86/80/30/569868030.db2.gz LESODNJSIBTTNE-QFIPXVFZSA-N 0 3 496.680 5.545 40 0 JKABHN C[C@@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2 ZINC000222721795 569889506 /nfs/dbraw/zinc/88/95/06/569889506.db2.gz UFLYWVYYQWCGBI-JOCHJYFZSA-N 0 3 470.613 5.404 40 0 JKABHN COc1cc(C)c([C@H](C)NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1C(C)C ZINC000223269434 569905529 /nfs/dbraw/zinc/90/55/29/569905529.db2.gz UXDPZKWKJVNVEN-QFIPXVFZSA-N 0 3 456.630 6.176 40 0 JKABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000223285386 569906124 /nfs/dbraw/zinc/90/61/24/569906124.db2.gz GXHKIEVOAJHTIY-SFTDATJTSA-N 0 3 461.418 5.183 40 0 JKABHN COc1cc(C)c([C@H](C)NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1C(C)C ZINC000223356196 569908482 /nfs/dbraw/zinc/90/84/82/569908482.db2.gz AZOXQPNVZQQPRW-VWLOTQADSA-N 0 3 498.711 7.073 40 0 JKABHN O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000224010228 569930354 /nfs/dbraw/zinc/93/03/54/569930354.db2.gz AHGYKWWGTWZFDP-UHFFFAOYSA-N 0 3 472.639 5.641 40 0 JKABHN S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(Oc2ccccc2)cc1 ZINC000224629156 569951497 /nfs/dbraw/zinc/95/14/97/569951497.db2.gz OUGSVUGEZNZFGC-NSOVKSMOSA-N 0 3 489.604 6.237 40 0 JKABHN Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)ccc1Br ZINC000224921701 569963497 /nfs/dbraw/zinc/96/34/97/569963497.db2.gz DKVWMGLZEXSQOZ-XZOQPEGZSA-N 0 3 490.430 5.515 40 0 JKABHN COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1Cl ZINC000224951289 569964621 /nfs/dbraw/zinc/96/46/21/569964621.db2.gz ODMUDMWSEIGFSU-XZOQPEGZSA-N 0 3 461.978 5.106 40 0 JKABHN COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1Cl ZINC000224951251 569964628 /nfs/dbraw/zinc/96/46/28/569964628.db2.gz ODMUDMWSEIGFSU-PKTZIBPZSA-N 0 3 461.978 5.106 40 0 JKABHN CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1C ZINC000225151541 569978346 /nfs/dbraw/zinc/97/83/46/569978346.db2.gz ZRXHRAMHTFNVHU-CLJLJLNGSA-N 0 3 482.613 5.101 40 0 JKABHN CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 ZINC000225337680 569991274 /nfs/dbraw/zinc/99/12/74/569991274.db2.gz XARMJHUAFGGWKW-DQEYMECFSA-N 0 3 455.587 5.232 40 0 JKABHN CN1CCC(Oc2ccc(CNC(=S)Nc3ccc(Br)c(Cl)c3)cc2)CC1 ZINC000225772909 570020846 /nfs/dbraw/zinc/02/08/46/570020846.db2.gz RHFHIXVSEDSFIG-UHFFFAOYSA-N 0 3 468.848 5.062 40 0 JKABHN O=C(NCCCNc1ccnc2cc(Cl)ccc21)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 ZINC000225905110 570026761 /nfs/dbraw/zinc/02/67/61/570026761.db2.gz BPQFDDWOHNRUGN-IBGZPJMESA-N 0 3 471.432 5.372 40 0 JKABHN O=C(NCCNc1ccnc2cc(Cl)ccc21)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 ZINC000225911017 570027249 /nfs/dbraw/zinc/02/72/49/570027249.db2.gz KXAHTNXBMIFQAV-INIZCTEOSA-N 0 3 491.850 5.635 40 0 JKABHN O=C(c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)N(Cc1ccccc1)Cc1ccccc1 ZINC000408771967 570039148 /nfs/dbraw/zinc/03/91/48/570039148.db2.gz JIWFZRXOPQWMBY-UHFFFAOYSA-N 0 3 488.675 6.984 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000253616930 570104998 /nfs/dbraw/zinc/10/49/98/570104998.db2.gz XYVQEATUUZJMBO-PXDATVDWSA-N 0 3 476.690 5.479 40 0 JKABHN CN1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1cc(-c3ccc(F)cc3)no1)[C@@H]2Cc1ccccc1 ZINC000257203049 570108883 /nfs/dbraw/zinc/10/88/83/570108883.db2.gz AOLINSCNPGBQGY-MHLZDKADSA-N 0 3 459.565 5.179 40 0 JKABHN Fc1ccccc1CN1CCC(c2cc(NCc3ccccc3)nc(-c3cnccn3)n2)CC1 ZINC000257207340 570110111 /nfs/dbraw/zinc/11/01/11/570110111.db2.gz BHIDUHFMJIMRMT-UHFFFAOYSA-N 0 3 454.553 5.064 40 0 JKABHN O=C(Nc1ccc(Cl)cc1)[C@@H]1C[C@H](C(=O)c2cccc(Cl)c2)[C@H](c2cccc(F)c2)N1 ZINC000257207822 570110322 /nfs/dbraw/zinc/11/03/22/570110322.db2.gz BJLCGBRVNWADDV-FKBYEOEOSA-N 0 3 457.332 5.673 40 0 JKABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC(Cc3cccc4cccnc43)CC2)CC1 ZINC000257209413 570110819 /nfs/dbraw/zinc/11/08/19/570110819.db2.gz BQGSFMAGDIQMBY-UHFFFAOYSA-N 0 3 459.609 5.110 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccc(OC(F)F)cc3)N[C@H]2c2ccc(Cl)cc2)n1 ZINC000257213920 570112239 /nfs/dbraw/zinc/11/22/39/570112239.db2.gz CJSBXDPFGAHHBQ-HJNYFJLDSA-N 0 3 488.966 5.718 40 0 JKABHN CC(C)c1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)c1 ZINC000257215591 570112770 /nfs/dbraw/zinc/11/27/70/570112770.db2.gz CQUJTROZLPCIME-HVCNVCAESA-N 0 3 465.041 6.240 40 0 JKABHN Cc1nc(-c2ccccn2)sc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C)[C@@H]2Cc1ccccc1 ZINC000257216741 570113233 /nfs/dbraw/zinc/11/32/33/570113233.db2.gz CVWLGIOVEGUZHH-FJYFZNAYSA-N 0 3 472.658 5.212 40 0 JKABHN CC(C)Oc1ccccc1NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)cc2)N1 ZINC000257218667 570113708 /nfs/dbraw/zinc/11/37/08/570113708.db2.gz DEANATLEJJOSIW-PBXXJUDPSA-N 0 3 481.040 5.904 40 0 JKABHN O=C(c1ccccc1CN1CCCC1)N1CCC[C@@H](c2nccnc2Oc2cccc(F)c2)C1 ZINC000257223953 570115301 /nfs/dbraw/zinc/11/53/01/570115301.db2.gz DZQVJPSNORZDFQ-OAQYLSRUSA-N 0 3 460.553 5.024 40 0 JKABHN COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2Cc2cccc(OCc3ccccn3)c2)cc1 ZINC000257224067 570115306 /nfs/dbraw/zinc/11/53/06/570115306.db2.gz FAEMKHQBBXDDSB-YCVJPRETSA-N 0 3 471.601 5.044 40 0 JKABHN CCc1nccn1CCOc1cccc(CN2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)c1 ZINC000257229040 570116681 /nfs/dbraw/zinc/11/66/81/570116681.db2.gz FWLZEGWVOCQJHD-MUUNZHRXSA-N 0 3 498.067 5.201 40 0 JKABHN COc1cccc(-c2nccc([C@H]3CCCN3C(=O)C3(C)CCN(Cc4ccccc4)CC3)n2)c1 ZINC000257232433 570117807 /nfs/dbraw/zinc/11/78/07/570117807.db2.gz GKUXGYJHRWNRIB-AREMUKBSSA-N 0 3 470.617 5.118 40 0 JKABHN Cc1ncsc1-c1ccc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N(C)[C@H]3Cc2ccccc2)cn1 ZINC000257234347 570118246 /nfs/dbraw/zinc/11/82/46/570118246.db2.gz GTCQRGXBRWOODW-CPIYQPHESA-N 0 3 472.658 5.212 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)N3CCC4(C3)CCCCC4)N[C@H]2c2ccc(Cl)cc2)n1 ZINC000257240202 570120165 /nfs/dbraw/zinc/12/01/65/570120165.db2.gz HSNGVJSSYCOGDK-NHTMILBNSA-N 0 3 469.073 5.661 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)N3CCC4(C3)CCCCC4)N[C@H]2c2ccc(Cl)cc2)n1 ZINC000257240203 570120277 /nfs/dbraw/zinc/12/02/77/570120277.db2.gz HSNGVJSSYCOGDK-XWGVYQGASA-N 0 3 469.073 5.661 40 0 JKABHN CC(C)Oc1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)c1 ZINC000257243595 570121201 /nfs/dbraw/zinc/12/12/01/570121201.db2.gz IHRJPGHFVXNAHB-YNJKOYDBSA-N 0 3 499.030 6.043 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)NC3CCC(C)(C)CC3)N[C@H]2c2ccc(Cl)cc2)n1 ZINC000257245603 570121734 /nfs/dbraw/zinc/12/17/34/570121734.db2.gz IQGYALYYICRJJN-PUHATCMVSA-N 0 3 457.062 5.563 40 0 JKABHN O=C(c1ccccc1CN1CCCCC1)N1CCC2(C[C@@H](Oc3ccc(Cl)cc3)CO2)CC1 ZINC000257246159 570121914 /nfs/dbraw/zinc/12/19/14/570121914.db2.gz ISVDLHOHTHNTEN-XMMPIXPASA-N 0 3 469.025 5.169 40 0 JKABHN O=C(c1ccccc1CN1CCCC1)N1CCC[C@@H](c2nccnc2Oc2ccccc2F)C1 ZINC000257253557 570124364 /nfs/dbraw/zinc/12/43/64/570124364.db2.gz JZJMSUJQQYRDOI-OAQYLSRUSA-N 0 3 460.553 5.024 40 0 JKABHN COC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2cccc(OCCn3ccnc3)c2)CC1 ZINC000257253735 570124371 /nfs/dbraw/zinc/12/43/71/570124371.db2.gz KABFRRRSJRCQGR-UHFFFAOYSA-N 0 3 490.431 5.329 40 0 JKABHN O=C(c1ccccc1CN1CCCC1)N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1 ZINC000257259144 570125925 /nfs/dbraw/zinc/12/59/25/570125925.db2.gz KXBHVPYYPQPHPD-XMMPIXPASA-N 0 3 457.593 5.427 40 0 JKABHN O=C(c1ccccc1CN1CCCC1)N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1 ZINC000257259143 570125983 /nfs/dbraw/zinc/12/59/83/570125983.db2.gz KXBHVPYYPQPHPD-DEOSSOPVSA-N 0 3 457.593 5.427 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N[C@H]2c2ccc(Cl)cc2)n1 ZINC000257259631 570126317 /nfs/dbraw/zinc/12/63/17/570126317.db2.gz KZGGMARMNLNVFP-HJNYFJLDSA-N 0 3 457.405 5.770 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257262342 570127091 /nfs/dbraw/zinc/12/70/91/570127091.db2.gz LLAUAMKYOHBYIF-BVSLBCMMSA-N 0 3 474.502 5.622 40 0 JKABHN Fc1cccc(Cc2cncc([C@H]3CCCN3Cc3ccccc3OCCN3CCCC3)n2)c1 ZINC000257269550 570129548 /nfs/dbraw/zinc/12/95/48/570129548.db2.gz MQLPDDRMUOBZSH-HHHXNRCGSA-N 0 3 460.597 5.018 40 0 JKABHN COc1ccc(-c2cccc(CN3C[C@@H](c4ccc(F)c(F)c4)[C@]4(C3)CCCC(=O)N4)c2)cc1 ZINC000257272938 570130485 /nfs/dbraw/zinc/13/04/85/570130485.db2.gz NELPOMDFSRCSKZ-RBJSKKJNSA-N 0 3 462.540 5.279 40 0 JKABHN COC(=O)c1c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)sc2c1CCCC2 ZINC000409112860 570132938 /nfs/dbraw/zinc/13/29/38/570132938.db2.gz MBBPICRKKYIMBJ-UHFFFAOYSA-N 0 3 460.599 5.224 40 0 JKABHN COCc1ccc(OC)c(CN2CCC[C@H](c3cc(N4CCCCC4)nc(-c4cccnc4)n3)C2)c1 ZINC000257287043 570134761 /nfs/dbraw/zinc/13/47/61/570134761.db2.gz POGQFDCXMFKBCF-DEOSSOPVSA-N 0 3 487.648 5.064 40 0 JKABHN O=C1CCC[C@]2(CN(Cc3cccc(-c4cccc(F)c4)c3)C[C@H]2c2ccc(F)c(F)c2)N1 ZINC000257287516 570134901 /nfs/dbraw/zinc/13/49/01/570134901.db2.gz PQHROHBMVSLMMP-WNCULLNHSA-N 0 3 450.504 5.409 40 0 JKABHN CN(C)CCOc1ccc(C(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)cc1 ZINC000257290181 570135551 /nfs/dbraw/zinc/13/55/51/570135551.db2.gz QBXMMWXIJZPPIH-HSZRJFAPSA-N 0 3 486.538 5.403 40 0 JKABHN COC1(COc2ccc(C)cc2C)CCN(Cc2cccc(OCCCn3nc(C)cc3C)c2)CC1 ZINC000257291194 570135843 /nfs/dbraw/zinc/13/58/43/570135843.db2.gz QGBJCWPAZAVNSD-UHFFFAOYSA-N 0 3 491.676 5.646 40 0 JKABHN CN1CCC(Cc2ccccc2F)(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)CC1 ZINC000257291501 570135972 /nfs/dbraw/zinc/13/59/72/570135972.db2.gz QHFSOVBWVYHWAQ-UHFFFAOYSA-N 0 3 459.609 5.110 40 0 JKABHN CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)N2)cc1 ZINC000257291386 570136001 /nfs/dbraw/zinc/13/60/01/570136001.db2.gz QGSKRQRFXPPGHH-HVCNVCAESA-N 0 3 498.593 6.606 40 0 JKABHN CC(C)Oc1ccccc1NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)c(F)c2)N1 ZINC000257295110 570136892 /nfs/dbraw/zinc/13/68/92/570136892.db2.gz QWZPGPOFJABGKA-WYRQLCSISA-N 0 3 499.030 6.043 40 0 JKABHN CC(C)=CCC[C@]1(C)Oc2ccc(C(=O)Nc3cnn(CCN(C)C)c3)cc2[C@@H]2O[C@H](C)CC[C@H]21 ZINC000257303190 570139362 /nfs/dbraw/zinc/13/93/62/570139362.db2.gz SGDXOEDDDDSDSJ-DXKNKCEHSA-N 0 3 480.653 5.451 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@H](C(=O)N3CCC4(C3)CCCCC4)N[C@@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257310995 570141721 /nfs/dbraw/zinc/14/17/21/570141721.db2.gz UHMBXQRGLUODOH-CTUHWIOQSA-N 0 3 487.063 5.800 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4CC[C@]3(C)C4(C)C)N[C@H]2c2ccc(Cl)cc2)n1 ZINC000257311822 570141988 /nfs/dbraw/zinc/14/19/88/570141988.db2.gz ULDZKKIYTBSRHN-UDKHWTCESA-N 0 3 483.100 5.809 40 0 JKABHN O=C1CCCC[C@H]2[C@@H](C[C@H](Cc3ccc(F)cc3)N2Cc2ccccc2OCc2cccnc2)N1 ZINC000257334282 570148836 /nfs/dbraw/zinc/14/88/36/570148836.db2.gz YFGMOXBBTGBTDU-VJGNERBWSA-N 0 3 473.592 5.044 40 0 JKABHN CN(Cc1cc(OCc2ccccc2)ccc1OCc1ccccc1)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O ZINC000257335845 570149273 /nfs/dbraw/zinc/14/92/73/570149273.db2.gz YMCOVFAFTUGNSO-MUPNOLHXSA-N 0 3 483.612 5.238 40 0 JKABHN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000408562842 570201968 /nfs/dbraw/zinc/20/19/68/570201968.db2.gz FQUWXHYPRFSVJN-UHFFFAOYSA-N 0 3 480.995 6.382 40 0 JKABHN CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)CC1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000020798632 195226333 /nfs/dbraw/zinc/22/63/33/195226333.db2.gz BNVIBWFMMAIGME-KRWDZBQOSA-N 0 3 461.345 5.131 40 0 JKABHN COc1ccc(CN2C(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)n3c4ccccc4nc32)cc1 ZINC000021005851 195266204 /nfs/dbraw/zinc/26/62/04/195266204.db2.gz JVVITHDLSWSWSU-QFIPXVFZSA-N 0 3 494.473 5.180 40 0 JKABHN O=C(NCc1ccccc1CN1CCCCC1)c1ccc(OCCSc2ccccc2)cc1 ZINC000224835424 195464420 /nfs/dbraw/zinc/46/44/20/195464420.db2.gz CVVOMWRZIJQDOJ-UHFFFAOYSA-N 0 3 460.643 5.774 40 0 JKABHN CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CN4CCCC4)cc3)c2)cc1 ZINC000020457795 519021326 /nfs/dbraw/zinc/02/13/26/519021326.db2.gz OUIDBTUIXPMVNE-UHFFFAOYSA-N 0 3 455.602 6.085 40 0 JKABHN CCOc1cc(CNCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688554 520724088 /nfs/dbraw/zinc/72/40/88/520724088.db2.gz BFDFKODMOGPORU-UHFFFAOYSA-N 0 3 495.244 7.023 40 0 JKABHN CCOc1cc(CNCc2cccs2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688508 520724248 /nfs/dbraw/zinc/72/42/48/520724248.db2.gz DVFNTCWQKMYILD-UHFFFAOYSA-N 0 3 450.373 5.917 40 0 JKABHN CCOc1cc(CNCc2cccs2)cc(Br)c1OCc1ccccc1Cl ZINC000016688679 520724863 /nfs/dbraw/zinc/72/48/63/520724863.db2.gz PVRZSTLHNOEPSK-UHFFFAOYSA-N 0 3 466.828 6.432 40 0 JKABHN CC[NH+](CC)Cc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(Cl)c2)cc1 ZINC000044850185 520753136 /nfs/dbraw/zinc/75/31/36/520753136.db2.gz BINJPUKMECFLMX-UHFFFAOYSA-N 0 3 472.010 5.235 40 0 JKABHN COc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2F)cc1OC ZINC000016227422 523975365 /nfs/dbraw/zinc/97/53/65/523975365.db2.gz CJIMVPLCOOQOPS-UHFFFAOYSA-N 0 3 474.370 5.517 40 0 JKABHN C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3)cc2)C1 ZINC000020456840 524232189 /nfs/dbraw/zinc/23/21/89/524232189.db2.gz MCYNKUWCMFMAIZ-LJQANCHMSA-N 0 3 481.593 5.111 40 0 JKABHN C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3)cc2)C1 ZINC000020456840 524232195 /nfs/dbraw/zinc/23/21/95/524232195.db2.gz MCYNKUWCMFMAIZ-LJQANCHMSA-N 0 3 481.593 5.111 40 0 JKABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 ZINC000006142093 524398290 /nfs/dbraw/zinc/39/82/90/524398290.db2.gz GXUHEPJLCPFTAK-BDTNDASRSA-N 0 3 469.324 5.053 40 0 JKABHN C[C@H]1[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@H](C)C1(O)Cc1ccccc1Cl ZINC000036123800 525111619 /nfs/dbraw/zinc/11/16/19/525111619.db2.gz DOEPBBBBSKBRKS-FTYXXKCGSA-N 0 3 474.859 7.278 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@@H](C)C4)cc3)cc2)c(C)c1 ZINC000020483409 525301905 /nfs/dbraw/zinc/30/19/05/525301905.db2.gz SHEOJPQLRYWAJI-OAQYLSRUSA-N 0 3 491.657 5.588 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@@H](C)C4)cc3)cc2)c(C)c1 ZINC000020483409 525301916 /nfs/dbraw/zinc/30/19/16/525301916.db2.gz SHEOJPQLRYWAJI-OAQYLSRUSA-N 0 3 491.657 5.588 40 0 JKABHN O=C1C2ON(c3ccc(Cl)cc3)[C@H](c3cccs3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000006142156 527118275 /nfs/dbraw/zinc/11/82/75/527118275.db2.gz VDJMILZIOPAUCW-OTWHNJEPSA-N 0 3 478.879 5.471 40 0 JKABHN Cn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1 ZINC000022796238 527538268 /nfs/dbraw/zinc/53/82/68/527538268.db2.gz VITFOKRSCZXYBF-ZEVJAHDQSA-N 0 3 456.590 5.153 40 0 biogenic,in-vitro JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cc(C)ccc1C ZINC000001325944 553942177 /nfs/dbraw/zinc/94/21/77/553942177.db2.gz TUMQUVXVTQCOHB-QHCPKHFHSA-N 0 3 462.663 5.137 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cc(C)ccc1C ZINC000001325948 553942190 /nfs/dbraw/zinc/94/21/90/553942190.db2.gz TUMQUVXVTQCOHB-HSZRJFAPSA-N 0 3 462.663 5.137 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001327069 553942503 /nfs/dbraw/zinc/94/25/03/553942503.db2.gz VSSLLLWJMWCAQP-JOCHJYFZSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001353313 553956459 /nfs/dbraw/zinc/95/64/59/553956459.db2.gz UGCPHXSQONOLEH-FQEVSTJZSA-N 0 3 452.986 5.008 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001371586 553961764 /nfs/dbraw/zinc/96/17/64/553961764.db2.gz UCIUBVFFDPPUGS-QHCPKHFHSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001371588 553961812 /nfs/dbraw/zinc/96/18/12/553961812.db2.gz UCIUBVFFDPPUGS-HSZRJFAPSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001378296 553965124 /nfs/dbraw/zinc/96/51/24/553965124.db2.gz QZPHRQURPVBHEB-HXUWFJFHSA-N 0 3 452.986 5.008 40 0 JKABHN Cc1nc2cc(F)ccc2n1C1CCN(CC(=O)N(C2CCCCC2)C2CCCCC2)CC1 ZINC000001380387 553965582 /nfs/dbraw/zinc/96/55/82/553965582.db2.gz DWKMCQWKYLXIOS-UHFFFAOYSA-N 0 3 454.634 5.615 40 0 JKABHN CSc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccco2)N2CCC(C)CC2)cc1 ZINC000001448850 553973386 /nfs/dbraw/zinc/97/33/86/553973386.db2.gz PCNGYBSJIBSTMX-QHCPKHFHSA-N 0 3 454.661 6.753 40 0 JKABHN O=C(C[C@H](c1ccccc1)N1CCCCC1)O[C@@H](c1ccccc1)c1ccc(Br)cc1 ZINC000001569387 553978796 /nfs/dbraw/zinc/97/87/96/553978796.db2.gz NYNLVNFKTSTEER-VPUSJEBWSA-N 0 3 478.430 6.699 40 0 JKABHN O=C(C[C@@H](c1ccccc1)N1CCCCC1)O[C@H](c1ccccc1)c1ccc(Br)cc1 ZINC000001569390 553978870 /nfs/dbraw/zinc/97/88/70/553978870.db2.gz NYNLVNFKTSTEER-AHKZPQOWSA-N 0 3 478.430 6.699 40 0 JKABHN O=C(C[C@H](c1ccccc1)N1CCCCC1)O[C@H](c1ccccc1)c1ccc(Br)cc1 ZINC000001569389 553978883 /nfs/dbraw/zinc/97/88/83/553978883.db2.gz NYNLVNFKTSTEER-XNMGPUDCSA-N 0 3 478.430 6.699 40 0 JKABHN CCN(CC)CCOC(=O)C(O)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000001768939 553986509 /nfs/dbraw/zinc/98/65/09/553986509.db2.gz OPOLTLDGXWQKNO-UHFFFAOYSA-N 0 3 479.620 6.142 40 0 JKABHN CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccs4)[C@@H]3C2=O)cc1 ZINC000002397458 554183620 /nfs/dbraw/zinc/18/36/20/554183620.db2.gz ZJEZDPAHFJVQDT-VXNXHJTFSA-N 0 3 462.571 5.368 40 0 JKABHN COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)N2CCC(C)CC2)cc1OC ZINC000002546474 554234991 /nfs/dbraw/zinc/23/49/91/554234991.db2.gz JEUHAKWBUWNNHN-SANMLTNESA-N 0 3 478.658 6.456 40 0 JKABHN CCCCOc1ccc(OCC(=O)N(CCN(CC)CC)c2cc(OCC)ccc2OCC)cc1 ZINC000004216050 554476355 /nfs/dbraw/zinc/47/63/55/554476355.db2.gz OBQUKWIVMOIRGG-UHFFFAOYSA-N 0 3 486.653 5.417 40 0 in-man JKABHN Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4C)cc3)CC2)c1 ZINC000009063055 554880806 /nfs/dbraw/zinc/88/08/06/554880806.db2.gz ASXUWWLLJWLXHY-UHFFFAOYSA-N 0 3 491.657 5.263 40 0 JKABHN Cc1ccc(CN2CCC(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2)cc1 ZINC000009063144 554880808 /nfs/dbraw/zinc/88/08/08/554880808.db2.gz ZDQSYDCNFUKTOK-JOCHJYFZSA-N 0 3 455.602 5.337 40 0 JKABHN O=C(NCCSCc1ccc(Cl)cc1Cl)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000009063585 554881373 /nfs/dbraw/zinc/88/13/73/554881373.db2.gz LMDMVZCYVCCFBC-UHFFFAOYSA-N 0 3 455.426 5.394 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cccc(Cl)c3)[C@@H]2C1=O ZINC000009460864 555228135 /nfs/dbraw/zinc/22/81/35/555228135.db2.gz DARZNMVGTHKPQI-BDTNDASRSA-N 0 3 453.325 5.353 40 0 JKABHN Cc1cc(C)cc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@@H]3C2=O)c1 ZINC000009461129 555228645 /nfs/dbraw/zinc/22/86/45/555228645.db2.gz UEVQERKSIRJSAR-VABKMULXSA-N 0 3 477.358 5.117 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4Cl)[C@@H]3C2=O)cc1 ZINC000013511326 555483058 /nfs/dbraw/zinc/48/30/58/555483058.db2.gz ODJHQDUYRVGTKL-HJOGWXRNSA-N 0 3 462.933 5.180 40 0 JKABHN CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccs4)[C@H]3C2=O)cc1 ZINC000013511392 555483097 /nfs/dbraw/zinc/48/30/97/555483097.db2.gz ZJEZDPAHFJVQDT-SGNDLWITSA-N 0 3 462.571 5.368 40 0 JKABHN CCCC[C@@H](CC)[C@@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)C2ON1c1ccccc1 ZINC000013513363 555484281 /nfs/dbraw/zinc/48/42/81/555484281.db2.gz VEZFHJVGNZZXTO-KXMWUTRISA-N 0 3 450.579 5.370 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1Cl ZINC000013564489 555499307 /nfs/dbraw/zinc/49/93/07/555499307.db2.gz UEOMMGWREDPZEA-FKBYEOEOSA-N 0 3 497.776 5.462 40 0 JKABHN Cc1c(Cl)cccc1NC(=N)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[n-]1 ZINC000009938579 555564634 /nfs/dbraw/zinc/56/46/34/555564634.db2.gz PZPZEGGSPGUMRZ-UHFFFAOYSA-N 0 3 456.984 5.092 40 0 JKABHN Cc1c(Cl)cccc1NC(=N)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1 ZINC000009938579 555564636 /nfs/dbraw/zinc/56/46/36/555564636.db2.gz PZPZEGGSPGUMRZ-UHFFFAOYSA-N 0 3 456.984 5.092 40 0 JKABHN Cc1c(Cl)cccc1NC(=[NH2+])Nc1nc(CSc2nc3ccccc3s2)cc(=O)[n-]1 ZINC000009938579 555564639 /nfs/dbraw/zinc/56/46/39/555564639.db2.gz PZPZEGGSPGUMRZ-UHFFFAOYSA-N 0 3 456.984 5.092 40 0 JKABHN O=C(CC1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 ZINC000019962072 555573319 /nfs/dbraw/zinc/57/33/19/555573319.db2.gz IQGGXIHAHHOARO-QFIPXVFZSA-N 0 3 482.506 5.862 40 0 JKABHN Cc1ccc(Cl)cc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@H]2C1=O ZINC000013712291 555589362 /nfs/dbraw/zinc/58/93/62/555589362.db2.gz YFEBEVINXQOVED-FSSWDIPSSA-N 0 3 497.776 5.462 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000013748086 555607341 /nfs/dbraw/zinc/60/73/41/555607341.db2.gz TUEBVZMUJOZKPU-FKBYEOEOSA-N 0 3 453.325 5.353 40 0 JKABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000013750890 555609577 /nfs/dbraw/zinc/60/95/77/555609577.db2.gz COLRNCLXYGUNNM-FSSWDIPSSA-N 0 3 469.324 5.053 40 0 JKABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O ZINC000013777113 555617144 /nfs/dbraw/zinc/61/71/44/555617144.db2.gz ILMPGOMHZRFJFW-VJBWXMMDSA-N 0 3 483.351 5.443 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 ZINC000013788094 555620133 /nfs/dbraw/zinc/62/01/33/555620133.db2.gz MBIOULGFXPJTOP-DSITVLBTSA-N 0 3 474.582 5.248 40 0 JKABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(OC(F)(F)F)cc3)[C@@H]2C1=O ZINC000013788141 555620155 /nfs/dbraw/zinc/62/01/55/555620155.db2.gz CICFCRFDQMHNBT-VABKMULXSA-N 0 3 498.457 5.035 40 0 JKABHN Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C2ON1c1ccccc1 ZINC000013807559 555624062 /nfs/dbraw/zinc/62/40/62/555624062.db2.gz RBBCIPDUDXIEHR-FSSWDIPSSA-N 0 3 452.432 5.065 40 0 JKABHN CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)cc1 ZINC000010314475 555680169 /nfs/dbraw/zinc/68/01/69/555680169.db2.gz YCAOKYVMRRGDHR-UHFFFAOYSA-N 0 3 493.629 5.124 40 0 JKABHN Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000010370068 555699381 /nfs/dbraw/zinc/69/93/81/555699381.db2.gz GMOIDUMEEWUCKB-UHFFFAOYSA-N 0 3 477.630 5.342 40 0 JKABHN O=C(NCCSCc1cccc(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000020238801 555732834 /nfs/dbraw/zinc/73/28/34/555732834.db2.gz URACYIRUUVAXFX-UHFFFAOYSA-N 0 3 451.035 5.562 40 0 JKABHN Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(CN5CCc6ccccc6C5)cc4)cc3)sc2c1 ZINC000020238808 555732845 /nfs/dbraw/zinc/73/28/45/555732845.db2.gz AOIQRHAGRJLKMT-UHFFFAOYSA-N 0 3 489.644 7.082 40 0 JKABHN O=C(Nc1ccc(Br)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000020241897 555738000 /nfs/dbraw/zinc/73/80/00/555738000.db2.gz HXIYHCCBUGOZCI-UHFFFAOYSA-N 0 3 463.419 6.156 40 0 JKABHN CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000014277182 555785475 /nfs/dbraw/zinc/78/54/75/555785475.db2.gz DHFAMKZGKCDAQB-LICLKQGHSA-N 0 3 498.696 5.659 40 0 JKABHN COc1c(C)cc(Br)cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000014291059 555791945 /nfs/dbraw/zinc/79/19/45/555791945.db2.gz PTFWWXCFXAKNON-UHFFFAOYSA-N 0 3 494.433 5.341 40 0 JKABHN COc1ccccc1[C@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CCC(Cc2ccccc2)CC1 ZINC000015017572 555858612 /nfs/dbraw/zinc/85/86/12/555858612.db2.gz HKRHDJSZJMQNMK-DGPALRBDSA-N 0 3 468.597 5.416 40 0 JKABHN COc1ccccc1[C@@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)N1CCC(Cc2ccccc2)CC1 ZINC000015017569 555858766 /nfs/dbraw/zinc/85/87/66/555858766.db2.gz HKRHDJSZJMQNMK-MFMCTBQISA-N 0 3 468.597 5.416 40 0 JKABHN CC(C)(CO)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022060418 555867579 /nfs/dbraw/zinc/86/75/79/555867579.db2.gz UDZUMQUGNZBRMN-UHFFFAOYSA-N 0 3 485.668 6.190 40 0 in-vitro JKABHN COc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000022076692 555871671 /nfs/dbraw/zinc/87/16/71/555871671.db2.gz WLTRQDUIYBTBRY-UHFFFAOYSA-N 0 3 460.799 6.288 40 0 JKABHN CCOc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022076704 555871695 /nfs/dbraw/zinc/87/16/95/555871695.db2.gz CFRRWVXRLYFDPG-UHFFFAOYSA-N 0 3 474.826 6.678 40 0 JKABHN COc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccc(Cl)cc1 ZINC000022108810 555875580 /nfs/dbraw/zinc/87/55/80/555875580.db2.gz ZODFJLKOGXXFEU-UHFFFAOYSA-N 0 3 496.036 5.175 40 0 JKABHN Clc1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)c(Cl)c1 ZINC000022108443 555875596 /nfs/dbraw/zinc/87/55/96/555875596.db2.gz OMNPZHTUDLZBOO-UHFFFAOYSA-N 0 3 460.390 5.501 40 0 JKABHN Cn1nnnc1SCCCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000022109355 555876173 /nfs/dbraw/zinc/87/61/73/555876173.db2.gz DIVQCRSVYPKAGY-UHFFFAOYSA-N 0 3 472.829 5.021 40 0 JKABHN CCc1ccc(N2C(=O)C3=C(C2=O)C(c2ccc(C(C)C)cc2)Nc2ccccc2S3)cc1 ZINC000022536636 555933569 /nfs/dbraw/zinc/93/35/69/555933569.db2.gz RWHAMOKATOEQNO-RUZDIDTESA-N 0 3 454.595 6.459 40 0 JKABHN CCOc1ccc(C2Nc3ccccc3SC3=C2C(=O)N(c2ccc(Cl)cc2)C3=O)cc1 ZINC000022571541 555937461 /nfs/dbraw/zinc/93/74/61/555937461.db2.gz YEYSAKATWBBQET-QFIPXVFZSA-N 0 3 462.958 5.825 40 0 JKABHN O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000022576666 555939039 /nfs/dbraw/zinc/93/90/39/555939039.db2.gz RQCSPOVIIYXSAO-NTUHNPAUSA-N 0 3 466.412 5.968 40 0 JKABHN O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccc2ccccc21 ZINC000022717697 555948023 /nfs/dbraw/zinc/94/80/23/555948023.db2.gz WSQILFZCSOLSHJ-UHFFFAOYSA-N 0 3 480.637 5.289 40 0 JKABHN CCc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@@H]2CCCN2CC)cc1 ZINC000012635599 556094341 /nfs/dbraw/zinc/09/43/41/556094341.db2.gz CCCVGCQWKWBAMQ-VWLOTQADSA-N 0 3 476.690 5.391 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000012635696 556094736 /nfs/dbraw/zinc/09/47/36/556094736.db2.gz XYVQEATUUZJMBO-SQJMNOBHSA-N 0 3 476.690 5.067 40 0 JKABHN C[C@@H](NCc1cc(Cl)cc(Cl)c1OCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000016576134 556144944 /nfs/dbraw/zinc/14/49/44/556144944.db2.gz QMOCOBNTALFMEO-KRGUIMPISA-N 0 3 478.891 7.920 40 0 JKABHN CCOc1cc(CNC(C)(C)CC(C)(C)C)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000016688170 556151783 /nfs/dbraw/zinc/15/17/83/556151783.db2.gz ZBDQLWAVZXVMSS-UHFFFAOYSA-N 0 3 491.470 6.170 40 0 JKABHN CCOc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000016688655 556152408 /nfs/dbraw/zinc/15/24/08/556152408.db2.gz PWQICZNNSWPNRC-QFIPXVFZSA-N 0 3 490.825 5.903 40 0 JKABHN CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000012959256 556162618 /nfs/dbraw/zinc/16/26/18/556162618.db2.gz TXVNNFDXQZFMBQ-NQRRZUHGSA-N 0 3 464.993 5.915 40 0 JKABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000017887969 556270007 /nfs/dbraw/zinc/27/00/07/556270007.db2.gz GZLGLBXVRQSDAT-URVUXULASA-N 0 3 453.325 5.353 40 0 JKABHN CCc1ccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000018024753 556277690 /nfs/dbraw/zinc/27/76/90/556277690.db2.gz VQZSFLRIFPUOGK-GIWBLDEGSA-N 0 3 467.352 5.607 40 0 JKABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 ZINC000018033758 556278344 /nfs/dbraw/zinc/27/83/44/556278344.db2.gz GXUHEPJLCPFTAK-FSSWDIPSSA-N 0 3 469.324 5.053 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1Cl ZINC000018106844 556288480 /nfs/dbraw/zinc/28/84/80/556288480.db2.gz ONSLCKWIYPZTSG-FKBYEOEOSA-N 0 3 453.325 5.353 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(CC)cc4)[C@H]3C2=O)cc1 ZINC000018118936 556289909 /nfs/dbraw/zinc/28/99/09/556289909.db2.gz ZFEIGZFMWSEKRO-CYXNTTPDSA-N 0 3 456.542 5.089 40 0 JKABHN Brc1ccc2c(c1)c(-c1ccccc1)nn2CCCCN1CCN(c2ccccc2)CC1 ZINC000028048313 556313951 /nfs/dbraw/zinc/31/39/51/556313951.db2.gz TUYGRMHYWJLKHK-UHFFFAOYSA-N 0 3 489.461 6.068 40 0 JKABHN CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3cccs3)N3CCCCCC3)no2)cc1 ZINC000028296171 556330517 /nfs/dbraw/zinc/33/05/17/556330517.db2.gz YVQWUMPQSORRIW-HSZRJFAPSA-N 0 3 467.635 5.785 40 0 JKABHN CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3cccs3)N3CCCCCC3)no2)cc1 ZINC000028296173 556330588 /nfs/dbraw/zinc/33/05/88/556330588.db2.gz YVQWUMPQSORRIW-QHCPKHFHSA-N 0 3 467.635 5.785 40 0 JKABHN CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1CC1=NCCc2cc(OC)c(OC)cc21 ZINC000252079223 560040814 /nfs/dbraw/zinc/04/08/14/560040814.db2.gz FBRKYRSUSJWLHH-JYMRHQFYSA-N 0 3 478.633 5.102 40 0 biogenic,in-vitro JKABHN CC(C)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3cccs3)nn2C)cc1 ZINC000008635303 560210131 /nfs/dbraw/zinc/21/01/31/560210131.db2.gz OGKSEXUMRQAHGZ-NNWRFLSQSA-N 0 3 464.635 5.699 40 0 biogenic,in-vitro JKABHN C[C@@H](CNc1nc(Nc2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1)N(C)C ZINC000008648968 562948534 /nfs/dbraw/zinc/94/85/34/562948534.db2.gz FCIRGSSWYMPRJB-QMMMGPOBSA-N 0 3 458.608 5.111 40 0 JKABHN COc1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc4ccccc4c3)nn2C)cc1 ZINC000012602736 569602270 /nfs/dbraw/zinc/60/22/70/569602270.db2.gz QOXNVGGSEZWCAT-RWUBSVTLSA-N 0 3 496.611 5.675 40 0 biogenic,in-vitro JKABHN C[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C=C12 ZINC000063896870 569615961 /nfs/dbraw/zinc/61/59/61/569615961.db2.gz VLZRPLWEPPNQPC-UMKKHXKWSA-N 0 3 462.556 5.142 40 0 JKABHN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)N[C@H](C)C13CC4CC(CC(C4)C1)C3)C[C@H](C)CC2 ZINC000034805240 569661250 /nfs/dbraw/zinc/66/12/50/569661250.db2.gz JFEMLVUKXMCDEG-JXGJOBRASA-N 0 3 472.695 5.571 40 0 JKABHN CC[C@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)Cc1ccccc1 ZINC000065734601 569676506 /nfs/dbraw/zinc/67/65/06/569676506.db2.gz FTABTAJMFUXTFE-NDEPHWFRSA-N 0 3 463.574 5.307 40 0 in-vitro JKABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000035351519 569681724 /nfs/dbraw/zinc/68/17/24/569681724.db2.gz CFBQIAMWYCHNHS-IARZGTGTSA-N 0 3 498.623 6.214 40 0 JKABHN O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000035818662 569712640 /nfs/dbraw/zinc/71/26/40/569712640.db2.gz VHFYPCAWFMUHHF-UHFFFAOYSA-N 0 3 466.547 6.090 40 0 JKABHN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C\CN1CCCCC1 ZINC000095566645 569727816 /nfs/dbraw/zinc/72/78/16/569727816.db2.gz LVXJQMNHJWSHET-WAYWQWQTSA-N 0 3 469.948 5.155 40 0 investigational JKABHN COc1ccc2c(c1)[C@@H](C(=O)N(c1ccc(CN(C)C)cc1)c1ccc(C(C)C)cc1)CCC2 ZINC000095862902 569729302 /nfs/dbraw/zinc/72/93/02/569729302.db2.gz GBIKTOXEKBODCF-NDEPHWFRSA-N 0 3 456.630 6.665 40 0 JKABHN O=S(=O)(Cc1ccccc1)N1CCC[C@@]2(CCCN2Cc2ccc(-c3ccccc3)cc2)C1 ZINC000096214613 569738361 /nfs/dbraw/zinc/73/83/61/569738361.db2.gz WHTGPUVNEWDLOY-NDEPHWFRSA-N 0 3 460.643 5.314 40 0 JKABHN C[C@@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)C1ON(c1ccccc1)[C@H]2c1ccccc1 ZINC000036006934 569747598 /nfs/dbraw/zinc/74/75/98/569747598.db2.gz POFJLUIMNQZBLM-IMSXRSKXSA-N 0 3 453.325 5.435 40 0 JKABHN CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000100577965 569765194 /nfs/dbraw/zinc/76/51/94/569765194.db2.gz FPAWZWCFCCVLGZ-FSSWDIPSSA-N 0 3 450.947 5.113 40 0 JKABHN Cc1cc(C)cc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@@H]3C2=O)c1 ZINC000101003453 569778943 /nfs/dbraw/zinc/77/89/43/569778943.db2.gz UEVQERKSIRJSAR-ZRBLBEILSA-N 0 3 477.358 5.117 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4Cl)[C@H]3C2=O)cc1 ZINC000101038387 569780244 /nfs/dbraw/zinc/78/02/44/569780244.db2.gz ODJHQDUYRVGTKL-SGNDLWITSA-N 0 3 462.933 5.180 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4Cl)[C@H]3C2=O)cc1 ZINC000101038388 569780260 /nfs/dbraw/zinc/78/02/60/569780260.db2.gz ODJHQDUYRVGTKL-SMIHKQSGSA-N 0 3 462.933 5.180 40 0 JKABHN CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000101057117 569780642 /nfs/dbraw/zinc/78/06/42/569780642.db2.gz NVTAQODLHBKFID-SGNDLWITSA-N 0 3 497.378 5.833 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 ZINC000101057117 569780643 /nfs/dbraw/zinc/78/06/43/569780643.db2.gz NVTAQODLHBKFID-SGNDLWITSA-N 0 3 497.378 5.833 40 0 JKABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000101078982 569781796 /nfs/dbraw/zinc/78/17/96/569781796.db2.gz GZLGLBXVRQSDAT-ONTIZHBOSA-N 0 3 453.325 5.353 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(CC)cc4)[C@H]3C2=O)cc1 ZINC000101087855 569782139 /nfs/dbraw/zinc/78/21/39/569782139.db2.gz ZFEIGZFMWSEKRO-ZNZIZOMTSA-N 0 3 456.542 5.089 40 0 JKABHN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000101099373 569782610 /nfs/dbraw/zinc/78/26/10/569782610.db2.gz HRXCMALIDFAQLU-ZNZIZOMTSA-N 0 3 490.531 5.064 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@H]3C2=O)c(C)c1 ZINC000101101393 569782897 /nfs/dbraw/zinc/78/28/97/569782897.db2.gz HBQJJBSTVTVRNC-VJBWXMMDSA-N 0 3 477.358 5.117 40 0 JKABHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O ZINC000101105596 569783056 /nfs/dbraw/zinc/78/30/56/569783056.db2.gz IGYJUWUTOCSWLQ-FKBYEOEOSA-N 0 3 453.325 5.353 40 0 JKABHN CCOc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000101190896 569786541 /nfs/dbraw/zinc/78/65/41/569786541.db2.gz FPSDNMWJSNNGOE-VABKMULXSA-N 0 3 483.351 5.443 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4c(F)cccc4Cl)[C@H]3C2=O)c(C)c1 ZINC000101236673 569787769 /nfs/dbraw/zinc/78/77/69/569787769.db2.gz PINIHTSUYLLQKH-ZLNRFVROSA-N 0 3 450.897 5.147 40 0 JKABHN Cc1ccc(CN2CCC(C(=O)NCCSCc3c(Cl)cccc3Cl)CC2)cc1 ZINC000039752363 569811326 /nfs/dbraw/zinc/81/13/26/569811326.db2.gz WVPVHOGWUWHSGF-UHFFFAOYSA-N 0 3 451.463 5.563 40 0 JKABHN Cc1cccc(CN2CCC(C(=O)NCCSCc3c(Cl)cccc3Cl)CC2)c1 ZINC000039772924 569811868 /nfs/dbraw/zinc/81/18/68/569811868.db2.gz IIIKGNMWDZGGBS-UHFFFAOYSA-N 0 3 451.463 5.563 40 0 JKABHN C[C@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1 ZINC000039773556 569812025 /nfs/dbraw/zinc/81/20/25/569812025.db2.gz QQNMVEIHNNQTED-FQEVSTJZSA-N 0 3 459.565 5.167 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 ZINC000102706271 569816422 /nfs/dbraw/zinc/81/64/22/569816422.db2.gz IWVMXDZNASXNLL-DSITVLBTSA-N 0 3 489.358 6.198 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102717965 569817189 /nfs/dbraw/zinc/81/71/89/569817189.db2.gz GOKQVEOIHKKPNE-ACRUOGEOSA-N 0 3 483.749 5.154 40 0 JKABHN COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000102727113 569817782 /nfs/dbraw/zinc/81/77/82/569817782.db2.gz XQOMMHZCPXMMNP-XPWALMASSA-N 0 3 499.350 5.062 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102732025 569818285 /nfs/dbraw/zinc/81/82/85/569818285.db2.gz DXAKBAZQJKEEPE-ACRUOGEOSA-N 0 3 483.749 5.154 40 0 JKABHN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000102749420 569820637 /nfs/dbraw/zinc/82/06/37/569820637.db2.gz UWYACZATRJHYMB-UODIDJSMSA-N 0 3 490.531 5.064 40 0 JKABHN Cc1[nH]c2ccccc2c1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)C2ON1c1ccccc1 ZINC000102755042 569821412 /nfs/dbraw/zinc/82/14/12/569821412.db2.gz ZJLRIAFKGZDUFS-TZRRMPRUSA-N 0 3 492.362 5.834 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102760640 569821993 /nfs/dbraw/zinc/82/19/93/569821993.db2.gz ZYRXTCLITDHOAN-HBMCJLEFSA-N 0 3 488.849 5.290 40 0 JKABHN CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918208 569863309 /nfs/dbraw/zinc/86/33/09/569863309.db2.gz ZMZSWQGXOQDHQU-BNVPGGGZSA-N 0 3 469.710 6.188 40 0 JKABHN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000118918726 569863440 /nfs/dbraw/zinc/86/34/40/569863440.db2.gz ZRQKIWOCYULNCN-RBFPJYLRSA-N 0 3 455.683 5.942 40 0 JKABHN CC[C@@H](C(C)C)[C@H]1N[C@H]1[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 ZINC000118927335 569863808 /nfs/dbraw/zinc/86/38/08/569863808.db2.gz BXMZOUIVFSMSKZ-IDSCZSFZSA-N 0 3 469.754 7.156 40 0 JKABHN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@]12C)NCCCS5 ZINC000118936243 569864129 /nfs/dbraw/zinc/86/41/29/569864129.db2.gz AYEFUMBGNDUPHC-RWCXMETFSA-N 0 3 459.828 8.531 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@@H](C)C4)cc3)cc2)cc1 ZINC000216293971 569878176 /nfs/dbraw/zinc/87/81/76/569878176.db2.gz GWUQPOQAJUHJCM-OAQYLSRUSA-N 0 3 477.630 5.280 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@@H](C)C4)cc3)cc2)cc1 ZINC000216293971 569878177 /nfs/dbraw/zinc/87/81/77/569878177.db2.gz GWUQPOQAJUHJCM-OAQYLSRUSA-N 0 3 477.630 5.280 40 0 JKABHN COC(=O)c1cn(C(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c2ccccc12 ZINC000222629224 569887310 /nfs/dbraw/zinc/88/73/10/569887310.db2.gz ZJWFYDDKAWLOPJ-UHFFFAOYSA-N 0 3 466.581 5.571 40 0 JKABHN C[C@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2 ZINC000222721873 569889523 /nfs/dbraw/zinc/88/95/23/569889523.db2.gz UFLYWVYYQWCGBI-QFIPXVFZSA-N 0 3 470.613 5.404 40 0 JKABHN CC[C@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCCC2 ZINC000223110917 569899686 /nfs/dbraw/zinc/89/96/86/569899686.db2.gz YQBDYYNXLVKGLJ-YTTGMZPUSA-N 0 3 480.696 6.901 40 0 JKABHN CC[C@@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCCC2 ZINC000223110867 569899695 /nfs/dbraw/zinc/89/96/95/569899695.db2.gz YQBDYYNXLVKGLJ-JGCGQSQUSA-N 0 3 480.696 6.901 40 0 JKABHN C[C@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCC2 ZINC000223231739 569904307 /nfs/dbraw/zinc/90/43/07/569904307.db2.gz OOOGWNYHUCRRCU-QHCPKHFHSA-N 0 3 452.642 6.121 40 0 JKABHN COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 ZINC000223233394 569904413 /nfs/dbraw/zinc/90/44/13/569904413.db2.gz FWMTYCCTQSGCEA-JOCHJYFZSA-N 0 3 472.629 5.650 40 0 JKABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000223282649 569906017 /nfs/dbraw/zinc/90/60/17/569906017.db2.gz GFKJSOXOYPNAJE-SFTDATJTSA-N 0 3 459.040 5.013 40 0 JKABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000223285443 569906108 /nfs/dbraw/zinc/90/61/08/569906108.db2.gz GXHKIEVOAJHTIY-RTWAWAEBSA-N 0 3 461.418 5.183 40 0 JKABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000223285243 569906137 /nfs/dbraw/zinc/90/61/37/569906137.db2.gz URNYESCIVCZACY-LEWJYISDSA-N 0 3 461.418 5.183 40 0 JKABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000223285748 569906171 /nfs/dbraw/zinc/90/61/71/569906171.db2.gz XWGXTEUUKOQGES-LEWJYISDSA-N 0 3 461.418 5.183 40 0 JKABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000223285632 569906220 /nfs/dbraw/zinc/90/62/20/569906220.db2.gz XWGXTEUUKOQGES-SFTDATJTSA-N 0 3 461.418 5.183 40 0 JKABHN CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000223720985 569921095 /nfs/dbraw/zinc/92/10/95/569921095.db2.gz QDYQIPMMXSRLKR-UHFFFAOYSA-N 0 3 484.684 6.248 40 0 JKABHN Cc1cc(C)cc(OCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 ZINC000224097947 569933083 /nfs/dbraw/zinc/93/30/83/569933083.db2.gz GQJXYGDNWBYLKH-UHFFFAOYSA-N 0 3 456.630 5.567 40 0 JKABHN S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(Br)cc1 ZINC000224487192 569945994 /nfs/dbraw/zinc/94/59/94/569945994.db2.gz KSICQGOIGYKOSX-FCHUYYIVSA-N 0 3 476.403 5.207 40 0 JKABHN S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(Br)cc1 ZINC000224487343 569946003 /nfs/dbraw/zinc/94/60/03/569946003.db2.gz KSICQGOIGYKOSX-YADHBBJMSA-N 0 3 476.403 5.207 40 0 JKABHN S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(Oc2ccccc2)cc1 ZINC000224629082 569951458 /nfs/dbraw/zinc/95/14/58/569951458.db2.gz OUGSVUGEZNZFGC-WUFINQPMSA-N 0 3 489.604 6.237 40 0 JKABHN S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(Oc2ccccc2)cc1 ZINC000224629125 569951464 /nfs/dbraw/zinc/95/14/64/569951464.db2.gz OUGSVUGEZNZFGC-VSGBNLITSA-N 0 3 489.604 6.237 40 0 JKABHN O=C(NCc1ccccc1CN1CCCCC1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 ZINC000224839763 569959819 /nfs/dbraw/zinc/95/98/19/569959819.db2.gz PGRXUHUXUVZREK-UHFFFAOYSA-N 0 3 474.476 5.508 40 0 JKABHN O=C(NCc1ccccc1CN1CCCCC1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000224839826 569959862 /nfs/dbraw/zinc/95/98/62/569959862.db2.gz CNTSEEAKJGNHOK-UHFFFAOYSA-N 0 3 474.476 5.508 40 0 JKABHN O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000224970336 569966060 /nfs/dbraw/zinc/96/60/60/569966060.db2.gz GOWAKOUJQWXYQB-UHFFFAOYSA-N 0 3 467.657 6.384 40 0 JKABHN CCn1c2ccc(NC(=O)c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)cc2sc1=O ZINC000225113641 569975685 /nfs/dbraw/zinc/97/56/85/569975685.db2.gz OJUHAGZDUWMZHE-UHFFFAOYSA-N 0 3 485.653 5.790 40 0 JKABHN CC(C)n1c2ccc(NC(=O)c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)cc2sc1=O ZINC000225168861 569979695 /nfs/dbraw/zinc/97/96/95/569979695.db2.gz XWONYFGFASVSSF-UHFFFAOYSA-N 0 3 499.680 6.351 40 0 JKABHN Cc1ccc2nc(C)cc(NCCNC(=S)Nc3nc(C)cc(Nc4ccc(F)cc4)n3)c2c1 ZINC000225228452 569984174 /nfs/dbraw/zinc/98/41/74/569984174.db2.gz CSADHHHLMOHKSV-UHFFFAOYSA-N 0 3 475.597 5.231 40 0 JKABHN COC(=O)c1cc2cc(NC(=S)NCCNc3cc(C)nc4ccc(C)cc43)ccc2s1 ZINC000225231349 569984480 /nfs/dbraw/zinc/98/44/80/569984480.db2.gz YYBVDGBUARUINQ-UHFFFAOYSA-N 0 3 464.616 5.251 40 0 JKABHN CC1CCN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)CC1 ZINC000225577111 570006983 /nfs/dbraw/zinc/00/69/83/570006983.db2.gz YVJRIMHFNJVVHJ-UHFFFAOYSA-N 0 3 457.014 5.138 40 0 JKABHN CCC1(CC)C[C@H](NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c2ccccc2O1 ZINC000225647225 570012264 /nfs/dbraw/zinc/01/22/64/570012264.db2.gz ISYQXVFJBIFZJS-PMERELPUSA-N 0 3 496.695 6.954 40 0 JKABHN O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000409028957 570105407 /nfs/dbraw/zinc/10/54/07/570105407.db2.gz VOVSBADLLFNBDI-UHFFFAOYSA-N 0 3 476.664 6.965 40 0 JKABHN Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3ccc4[nH]ccc4c3)C2)ccc1Cl ZINC000257205665 570109591 /nfs/dbraw/zinc/10/95/91/570109591.db2.gz BABKDYKQIOWSBK-NDEPHWFRSA-N 0 3 496.051 5.040 40 0 JKABHN COC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2ccc(OCc3nccn3C)cc2)CC1 ZINC000257217712 570113484 /nfs/dbraw/zinc/11/34/84/570113484.db2.gz DAGVXBQZUBOSQC-UHFFFAOYSA-N 0 3 490.431 5.366 40 0 JKABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)CC1 ZINC000257225426 570115696 /nfs/dbraw/zinc/11/56/96/570115696.db2.gz FGDSEUWQUSEGAD-DEOSSOPVSA-N 0 3 459.609 5.110 40 0 JKABHN O=C1O[C@@]2(CN1c1ccc(F)cc1)CCCN(Cc1ccccc1OCc1cccnc1)CC2 ZINC000257225883 570115875 /nfs/dbraw/zinc/11/58/75/570115875.db2.gz FIFORYNBEWTAMQ-MHZLTWQESA-N 0 3 461.537 5.181 40 0 JKABHN Cc1ccc(F)cc1CN1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257232070 570117646 /nfs/dbraw/zinc/11/76/46/570117646.db2.gz GJHSVYOCFUABBM-MHZLTWQESA-N 0 3 489.031 5.006 40 0 JKABHN COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCCn3cc(C)cn3)cc2)CC1 ZINC000257232142 570117706 /nfs/dbraw/zinc/11/77/06/570117706.db2.gz GJPAAAHLKGFGLY-UHFFFAOYSA-N 0 3 484.040 5.374 40 0 JKABHN CC(C)n1cccc1CN1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 ZINC000257235533 570118768 /nfs/dbraw/zinc/11/87/68/570118768.db2.gz GYFQKZBEGNRGCL-UHFFFAOYSA-N 0 3 473.661 5.779 40 0 JKABHN O=C(c1ccccc1CN1CCCCC1)N1CCC2(C[C@H](Oc3ccc(Cl)cc3)CO2)CC1 ZINC000257246158 570121836 /nfs/dbraw/zinc/12/18/36/570121836.db2.gz ISVDLHOHTHNTEN-DEOSSOPVSA-N 0 3 469.025 5.169 40 0 JKABHN Cc1cc(OC[C@]2(O)CCCN(Cc3cccc(OCCCn4ccnc4)c3)C2)cc(C)c1Cl ZINC000257246653 570122070 /nfs/dbraw/zinc/12/20/70/570122070.db2.gz IVCZCYCUQNEOTO-MHZLTWQESA-N 0 3 484.040 5.028 40 0 JKABHN O=C(c1ccc(OCCN2CCCC2)cc1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257246860 570122131 /nfs/dbraw/zinc/12/21/31/570122131.db2.gz IWDPLUKIIYHOIV-RUZDIDTESA-N 0 3 477.008 5.249 40 0 JKABHN CCc1nccn1CCOc1cccc(CN2CCC(COc3cccc(Cl)c3)(OC)CC2)c1 ZINC000257259357 570126100 /nfs/dbraw/zinc/12/61/00/570126100.db2.gz KXYLZWIAVUEHFT-UHFFFAOYSA-N 0 3 484.040 5.238 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N[C@H]2c2ccc(Cl)cc2)n1 ZINC000257259630 570126290 /nfs/dbraw/zinc/12/62/90/570126290.db2.gz KZGGMARMNLNVFP-BVSLBCMMSA-N 0 3 457.405 5.770 40 0 JKABHN Cc1cc(OC[C@@]2(O)CCCN(Cc3ccc(OCC4(O)CCCCC4)cc3)C2)cc(C)c1Cl ZINC000257261915 570126914 /nfs/dbraw/zinc/12/69/14/570126914.db2.gz LJHYTXQNUGRVEP-MUUNZHRXSA-N 0 3 488.068 5.437 40 0 JKABHN Cc1cc(OC[C@]2(O)CCCN(Cc3ccc(OCC4(O)CCCCC4)cc3)C2)cc(C)c1Cl ZINC000257261916 570127020 /nfs/dbraw/zinc/12/70/20/570127020.db2.gz LJHYTXQNUGRVEP-NDEPHWFRSA-N 0 3 488.068 5.437 40 0 JKABHN COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCCn3ccnc3C)cc2)CC1 ZINC000257263128 570127372 /nfs/dbraw/zinc/12/73/72/570127372.db2.gz LOOBFFOEHREBJB-UHFFFAOYSA-N 0 3 484.040 5.374 40 0 JKABHN Fc1cccc(Cc2cncc([C@@H]3CCCN3Cc3ccccc3OCCN3CCCC3)n2)c1 ZINC000257269551 570129537 /nfs/dbraw/zinc/12/95/37/570129537.db2.gz MQLPDDRMUOBZSH-MHZLTWQESA-N 0 3 460.597 5.018 40 0 JKABHN Cc1ccn(CCCOc2ccc(CN3CCC[C@@](O)(COc4ccc(C)cc4C)CC3)cc2)n1 ZINC000257276358 570131435 /nfs/dbraw/zinc/13/14/35/570131435.db2.gz NTIVGFDAJXQNGN-LJAQVGFWSA-N 0 3 477.649 5.073 40 0 JKABHN CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)cc1 ZINC000257277008 570131681 /nfs/dbraw/zinc/13/16/81/570131681.db2.gz NWBPMUXKKYNBKO-OPXMRZJTSA-N 0 3 499.030 6.043 40 0 JKABHN CN1CCN(CC(=O)N(c2ccccc2)c2ccccc2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257287287 570134896 /nfs/dbraw/zinc/13/48/96/570134896.db2.gz PPHUOBPKQMZNMC-DEOSSOPVSA-N 0 3 464.613 5.006 40 0 JKABHN O=C(c1cccc(OCCN2CCCC2)c1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257291044 570135856 /nfs/dbraw/zinc/13/58/56/570135856.db2.gz QFILMSQUKRSFHD-VWLOTQADSA-N 0 3 477.008 5.249 40 0 JKABHN CCc1nccn1CCCOc1cccc(CN2CCC(COc3ccc(C)cc3C)(OC)CC2)c1 ZINC000257292091 570136183 /nfs/dbraw/zinc/13/61/83/570136183.db2.gz QJXXYUNBIFVKMG-UHFFFAOYSA-N 0 3 491.676 5.591 40 0 JKABHN CC(C)c1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)N2)c1 ZINC000257309408 570141162 /nfs/dbraw/zinc/14/11/62/570141162.db2.gz UAUZOWAFEPPKKZ-HVCNVCAESA-N 0 3 498.593 6.606 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@H](C(=O)N3CCC4(C3)CCCCC4)N[C@@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257310996 570141715 /nfs/dbraw/zinc/14/17/15/570141715.db2.gz UHMBXQRGLUODOH-WUMKDDEVSA-N 0 3 487.063 5.800 40 0 JKABHN Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)c3ccc(CN4CCCCC4)cc3)n2)nc1 ZINC000257312752 570142324 /nfs/dbraw/zinc/14/23/24/570142324.db2.gz UPJNCGCKMNMZNI-AREMUKBSSA-N 0 3 483.616 5.001 40 0 JKABHN C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1 ZINC000409146518 570147123 /nfs/dbraw/zinc/14/71/23/570147123.db2.gz UMDLMXCDVMEIME-QHCPKHFHSA-N 0 3 489.619 5.988 40 0 JKABHN CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)c(F)c2)N1 ZINC000257330226 570147684 /nfs/dbraw/zinc/14/76/84/570147684.db2.gz XNMFHCYOPQVFIL-HSQYWUDLSA-N 0 3 477.068 5.948 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccccc3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257330809 570147778 /nfs/dbraw/zinc/14/77/78/570147778.db2.gz XQDRXTONZHNZNY-HJNYFJLDSA-N 0 3 456.512 5.482 40 0 JKABHN COc1cccc(-c2cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCC[C@H]5N(C)[C@@H]4Cc3ccccc3)on2)c1 ZINC000257336487 570149475 /nfs/dbraw/zinc/14/94/75/570149475.db2.gz YORRZMXFFDPVQC-USOOOWIMSA-N 0 3 471.601 5.049 40 0 JKABHN CN(Cc1ccccc1)[C@H]1CC[C@H](N(Cc2ccc(Cl)cc2)c2cccc3ccccc32)[C@H]1O ZINC000257336594 570149481 /nfs/dbraw/zinc/14/94/81/570149481.db2.gz YPDPWSZZJSKYIQ-DTXPUJKBSA-N 0 3 471.044 6.524 40 0 JKABHN COc1cc(CN2CCC[C@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCCn1ccnc1 ZINC000257339876 570150375 /nfs/dbraw/zinc/15/03/75/570150375.db2.gz ZDOBYOYQYZWNRV-LJAQVGFWSA-N 0 3 493.648 5.119 40 0 JKABHN CN(C)Cc1cccc(-c2cn(C(=O)OC(C)(C)C)nc2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 ZINC000257341438 570150833 /nfs/dbraw/zinc/15/08/33/570150833.db2.gz ZKIHLLROIJALLW-OAQYLSRUSA-N 0 3 484.641 5.509 40 0 JKABHN CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(C(F)(F)F)cc3)N2)cc1 ZINC000257342819 570151117 /nfs/dbraw/zinc/15/11/17/570151117.db2.gz ZQGLWMRTVUZMQX-HVCNVCAESA-N 0 3 498.593 6.606 40 0 JKABHN Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCN(C)C)n2)ccc1Cl ZINC000328971191 570180012 /nfs/dbraw/zinc/18/00/12/570180012.db2.gz DNUQIHUTDCAQLQ-UHFFFAOYSA-N 0 3 465.907 5.721 40 0 JKABHN CN(C)CCNc1nc(Nc2ccc(C(C)(C)C)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329012664 570181714 /nfs/dbraw/zinc/18/17/14/570181714.db2.gz MLUNSMFQLQKWNB-UHFFFAOYSA-N 0 3 473.543 6.057 40 0 JKABHN C[C@@H]1CN2CCC[C@H]3CCCCCC[C@H]4CCN5CCC[C@@](O)(CCCCCC[C@@H]1O[C@H]32)[C@H]5O4 ZINC000038748923 386285450 /nfs/dbraw/zinc/28/54/50/386285450.db2.gz VJEURJNEIZLTJG-JEZHGSKMSA-N 0 3 476.746 5.696 40 0 JKABHN O=C(CC1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)Nc1ccc(Cl)cc1 ZINC000021005866 195266275 /nfs/dbraw/zinc/26/62/75/195266275.db2.gz PQWHTHZIBYNEDP-DEOSSOPVSA-N 0 3 483.959 5.330 40 0 JKABHN O=C(CC1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)Nc1ccc(Cl)cc1 ZINC000021005864 195266332 /nfs/dbraw/zinc/26/63/32/195266332.db2.gz PQWHTHZIBYNEDP-XMMPIXPASA-N 0 3 483.959 5.330 40 0 JKABHN Cc1ccc(C)c2[nH]c(=O)c(CNc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)cc12 ZINC000057712627 195358037 /nfs/dbraw/zinc/35/80/37/195358037.db2.gz CRKZDPSHDYYERV-UHFFFAOYSA-N 0 3 452.602 5.079 40 0 JKABHN CCc1ccc2[nH]c(=O)c(CNc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)cc2c1 ZINC000057712614 195358165 /nfs/dbraw/zinc/35/81/65/195358165.db2.gz YTOIXLRAYWPDND-UHFFFAOYSA-N 0 3 452.602 5.025 40 0 JKABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000102864380 130335998 /nfs/dbraw/zinc/33/59/98/130335998.db2.gz SCDMWIVARPGQQM-BHIFYINESA-N 0 3 497.776 5.462 40 0 JKABHN CCOc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688541 520720172 /nfs/dbraw/zinc/72/01/72/520720172.db2.gz ZYSQTFQFKYMPKV-KRWDZBQOSA-N 0 3 489.237 6.002 40 0 JKABHN CCOc1cc(CNC[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688540 520720488 /nfs/dbraw/zinc/72/04/88/520720488.db2.gz ZXDYMEDKTQMGSM-LBPRGKRZSA-N 0 3 463.199 5.204 40 0 JKABHN CCOc1cc(CNCc2cccs2)cc(Br)c1OCc1ccccc1F ZINC000016688737 520723970 /nfs/dbraw/zinc/72/39/70/520723970.db2.gz YOAQHRKTRWFOIQ-UHFFFAOYSA-N 0 3 450.373 5.917 40 0 JKABHN CCOc1cc(CNCc2cccs2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688453 520724947 /nfs/dbraw/zinc/72/49/47/520724947.db2.gz ACYMODOBJGCROA-UHFFFAOYSA-N 0 3 466.828 6.432 40 0 JKABHN CCOc1cc(CNCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688449 520725202 /nfs/dbraw/zinc/72/52/02/520725202.db2.gz ULRYKEZATNUZFP-UHFFFAOYSA-N 0 3 460.799 6.370 40 0 JKABHN COc1cc(CNC[C@H](O)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016195627 522461540 /nfs/dbraw/zinc/46/15/40/522461540.db2.gz MQOLSRKSMRGPLY-NRFANRHFSA-N 0 3 466.792 6.058 40 0 JKABHN COc1cc(CNCc2cccs2)cc(Br)c1OCc1ccccc1Cl ZINC000016195790 522467229 /nfs/dbraw/zinc/46/72/29/522467229.db2.gz AYJKEMBSUKCQOS-UHFFFAOYSA-N 0 3 452.801 6.041 40 0 JKABHN COc1cc(CNCc2cccs2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016195616 522468200 /nfs/dbraw/zinc/46/82/00/522468200.db2.gz VLULVVFYXTUWGI-UHFFFAOYSA-N 0 3 487.246 6.695 40 0 JKABHN COc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1OC ZINC000016227416 523975037 /nfs/dbraw/zinc/97/50/37/523975037.db2.gz NOBINTGJCWARAH-UHFFFAOYSA-N 0 3 456.380 5.378 40 0 JKABHN C[C@@H]1CN(CCCCOC(=O)Nc2ccc(Cl)cc2)CCN1C(c1ccccc1)c1ccccc1 ZINC000022584230 524945559 /nfs/dbraw/zinc/94/55/59/524945559.db2.gz QNNZRKNZDUMJLT-HSZRJFAPSA-N 0 3 492.063 6.464 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@H](C)C4)cc3)cc2)c(C)c1 ZINC000020483411 525301073 /nfs/dbraw/zinc/30/10/73/525301073.db2.gz SHEOJPQLRYWAJI-NRFANRHFSA-N 0 3 491.657 5.588 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@H](C)C4)cc3)cc2)c(C)c1 ZINC000020483411 525301081 /nfs/dbraw/zinc/30/10/81/525301081.db2.gz SHEOJPQLRYWAJI-NRFANRHFSA-N 0 3 491.657 5.588 40 0 JKABHN O=c1ccc(/C=C/c2ccc(Cl)cc2)c2n1C[C@H]1C[C@@H]2CN(Cc2cnc3ccccc3c2)C1 ZINC000020503489 527485444 /nfs/dbraw/zinc/48/54/44/527485444.db2.gz IKGMRORCKRQFMH-JAKVWHFVSA-N 0 3 468.000 5.840 40 0 biogenic,in-vitro JKABHN COc1ccc(CCN2[C@@H](CC(=O)c3ccccc3)CCC[C@@H]2CC(=O)c2ccccc2)cc1OC ZINC000000640207 553723484 /nfs/dbraw/zinc/72/34/84/553723484.db2.gz YKGUBONTOOBZNT-KAYWLYCHSA-N 0 3 485.624 6.015 40 0 JKABHN COc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2cccc(Cl)c2)cc1 ZINC000000925428 553861446 /nfs/dbraw/zinc/86/14/46/553861446.db2.gz RTAJVVIPMQUKHE-UHFFFAOYSA-N 0 3 458.031 5.119 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1C ZINC000001325930 553941774 /nfs/dbraw/zinc/94/17/74/553941774.db2.gz AVIVFPIFWMKWCO-HSZRJFAPSA-N 0 3 462.663 5.137 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1C ZINC000001325926 553941784 /nfs/dbraw/zinc/94/17/84/553941784.db2.gz AVIVFPIFWMKWCO-QHCPKHFHSA-N 0 3 462.663 5.137 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000001325935 553942123 /nfs/dbraw/zinc/94/21/23/553942123.db2.gz ZGUFGJSQCKAGRG-QHCPKHFHSA-N 0 3 462.663 5.137 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1C ZINC000001332255 553947229 /nfs/dbraw/zinc/94/72/29/553947229.db2.gz XGKRZNRYNRNBKB-XMMPIXPASA-N 0 3 476.690 5.445 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000001332262 553947243 /nfs/dbraw/zinc/94/72/43/553947243.db2.gz NIXAVWULUJHARG-XMMPIXPASA-N 0 3 476.690 5.445 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000001332272 553947267 /nfs/dbraw/zinc/94/72/67/553947267.db2.gz FQEWMUARACSHRI-QHCPKHFHSA-N 0 3 483.081 5.482 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1C ZINC000001332251 553947352 /nfs/dbraw/zinc/94/73/52/553947352.db2.gz XGKRZNRYNRNBKB-DEOSSOPVSA-N 0 3 476.690 5.445 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001352963 553956162 /nfs/dbraw/zinc/95/61/62/553956162.db2.gz ZOUFIKDPNAAWPD-HXUWFJFHSA-N 0 3 452.986 5.008 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001353316 553956441 /nfs/dbraw/zinc/95/64/41/553956441.db2.gz UGCPHXSQONOLEH-HXUWFJFHSA-N 0 3 452.986 5.008 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001371109 553960930 /nfs/dbraw/zinc/96/09/30/553960930.db2.gz DQKTYJZNJBKWBK-NRFANRHFSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001371113 553960955 /nfs/dbraw/zinc/96/09/55/553960955.db2.gz CAJPGVZDZAFKIQ-QHCPKHFHSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001378300 553965056 /nfs/dbraw/zinc/96/50/56/553965056.db2.gz OWVWXVPGMGDGEZ-JOCHJYFZSA-N 0 3 452.986 5.008 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001378298 553965079 /nfs/dbraw/zinc/96/50/79/553965079.db2.gz OWVWXVPGMGDGEZ-QFIPXVFZSA-N 0 3 452.986 5.008 40 0 JKABHN CSc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccco2)N2CCC(C)CC2)cc1 ZINC000001448849 553973414 /nfs/dbraw/zinc/97/34/14/553973414.db2.gz PCNGYBSJIBSTMX-HSZRJFAPSA-N 0 3 454.661 6.753 40 0 JKABHN COc1cccc([C@H]2CC(c3cc(OC)c(OC)c(OC)c3)C[C@@H](c3cccc(OC)c3)N2)c1 ZINC000004777458 554479451 /nfs/dbraw/zinc/47/94/51/554479451.db2.gz XGAOYRXAHVWLHY-DKDGFOABSA-N 0 3 463.574 5.679 40 0 JKABHN COc1ccc(CCN2[C@@H](CC(=O)c3ccccc3)CCC[C@@H]2CC(=O)c2ccccc2)cc1 ZINC000005082453 554486325 /nfs/dbraw/zinc/48/63/25/554486325.db2.gz AMSBWFOEIREWJZ-KAYWLYCHSA-N 0 3 455.598 6.007 40 0 JKABHN CCN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 ZINC000008832660 554727695 /nfs/dbraw/zinc/72/76/95/554727695.db2.gz QGMKGGKRRUESHI-FMIVXFBMSA-N 0 3 470.400 6.047 40 0 JKABHN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4c(C)cccc4C)cc3)CC2)cc1 ZINC000009063151 554880705 /nfs/dbraw/zinc/88/07/05/554880705.db2.gz GUVDSQHBPRTISU-UHFFFAOYSA-N 0 3 491.657 5.263 40 0 JKABHN Cc1ccc(CN2CCC(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000009063131 554880728 /nfs/dbraw/zinc/88/07/28/554880728.db2.gz ZJPTXTRTEZBSCC-UHFFFAOYSA-N 0 3 451.463 5.563 40 0 JKABHN Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4c(C)cccc4C)cc3)CC2)c1 ZINC000009063053 554880767 /nfs/dbraw/zinc/88/07/67/554880767.db2.gz FPWGQYQZGBVOLS-UHFFFAOYSA-N 0 3 491.657 5.263 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000009348896 555115229 /nfs/dbraw/zinc/11/52/29/555115229.db2.gz XTWMYHIEGIATNO-VJGNERBWSA-N 0 3 484.596 5.824 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4Cl)[C@@H]3C2=O)cc1 ZINC000009454679 555225586 /nfs/dbraw/zinc/22/55/86/555225586.db2.gz ODJHQDUYRVGTKL-VXNXHJTFSA-N 0 3 462.933 5.180 40 0 JKABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000013511946 555483531 /nfs/dbraw/zinc/48/35/31/555483531.db2.gz UQKHXXIFTXJVDW-FSSWDIPSSA-N 0 3 453.325 5.353 40 0 JKABHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ncoc1-c1cccc(F)c1 ZINC000013565427 555501689 /nfs/dbraw/zinc/50/16/89/555501689.db2.gz KWEYUYJKBXSXPB-UHFFFAOYSA-N 0 3 456.521 5.055 40 0 JKABHN C[C@@H]1[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H](C)C1(O)Cc1ccccc1Cl ZINC000013584001 555521395 /nfs/dbraw/zinc/52/13/95/555521395.db2.gz DOEPBBBBSKBRKS-SWRHKOBNSA-N 0 3 474.859 7.278 40 0 JKABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 ZINC000013749640 555608594 /nfs/dbraw/zinc/60/85/94/555608594.db2.gz AHVAHEGIIFNXEB-SDHOMARFSA-N 0 3 476.960 5.570 40 0 JKABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000013757701 555611209 /nfs/dbraw/zinc/61/12/09/555611209.db2.gz LSOWSSNQULASJV-VJBWXMMDSA-N 0 3 499.350 5.062 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 ZINC000013788037 555619770 /nfs/dbraw/zinc/61/97/70/555619770.db2.gz NUSLVQVAMIDFEU-FSSWDIPSSA-N 0 3 452.432 5.065 40 0 JKABHN CSc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000013788103 555620108 /nfs/dbraw/zinc/62/01/08/555620108.db2.gz ZQKZWPWZSLAQMV-GSDHBNRESA-N 0 3 466.562 5.613 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)c(C)c1 ZINC000010313852 555678912 /nfs/dbraw/zinc/67/89/12/555678912.db2.gz DTSXNNZZVMDGMN-UHFFFAOYSA-N 0 3 477.630 5.342 40 0 JKABHN O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000020239959 555734901 /nfs/dbraw/zinc/73/49/01/555734901.db2.gz IGNBPOXKNRZCQJ-UHFFFAOYSA-N 0 3 490.647 6.973 40 0 JKABHN O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000020241912 555737918 /nfs/dbraw/zinc/73/79/18/555737918.db2.gz OKTNOBQTQALOTA-UHFFFAOYSA-N 0 3 453.413 6.700 40 0 JKABHN O=C(Nc1cccc(Br)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000020241896 555737987 /nfs/dbraw/zinc/73/79/87/555737987.db2.gz BTJYYRGLHFZJPJ-UHFFFAOYSA-N 0 3 463.419 6.156 40 0 JKABHN CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000014273645 555773995 /nfs/dbraw/zinc/77/39/95/555773995.db2.gz ZFROCJSDJMYLJM-QHCPKHFHSA-N 0 3 457.618 5.540 40 0 JKABHN CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000014273643 555774010 /nfs/dbraw/zinc/77/40/10/555774010.db2.gz ZFROCJSDJMYLJM-HSZRJFAPSA-N 0 3 457.618 5.540 40 0 JKABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000011859579 555838865 /nfs/dbraw/zinc/83/88/65/555838865.db2.gz SCDMWIVARPGQQM-FSSWDIPSSA-N 0 3 497.776 5.462 40 0 JKABHN COc1cc2c(cc1OCc1ccccc1)[C@H](Cc1ccc(OCc3ccccc3)c(O)c1)NCC2 ZINC000022051220 555866290 /nfs/dbraw/zinc/86/62/90/555866290.db2.gz YGHRGQANRRAZHV-MHZLTWQESA-N 0 3 481.592 5.988 40 0 in-vitro JKABHN CCOc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022074179 555870926 /nfs/dbraw/zinc/87/09/26/555870926.db2.gz PYAQKKVAWAEOFE-QGZVFWFLSA-N 0 3 458.371 6.417 40 0 JKABHN Fc1ccccc1COc1ccc2ccccc2c1CNCCSc1nnnn1-c1ccccc1 ZINC000022108004 555875066 /nfs/dbraw/zinc/87/50/66/555875066.db2.gz ZIWVHBYQUDAQAK-UHFFFAOYSA-N 0 3 485.588 5.416 40 0 JKABHN Clc1ccc(Cl)c(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)c1 ZINC000022108382 555875269 /nfs/dbraw/zinc/87/52/69/555875269.db2.gz QWQGOWDDUQYSDL-UHFFFAOYSA-N 0 3 460.390 5.501 40 0 JKABHN Clc1ccc(OCc2ccccc2)c(CNCCCSc2nnnn2-c2ccccc2)c1 ZINC000022108975 555875878 /nfs/dbraw/zinc/87/58/78/555875878.db2.gz BIVUGGPVAGDUQF-UHFFFAOYSA-N 0 3 466.010 5.167 40 0 JKABHN CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc21 ZINC000015150973 555880813 /nfs/dbraw/zinc/88/08/13/555880813.db2.gz FBRKYRSUSJWLHH-HMHJJOSWSA-N 0 3 478.633 5.102 40 0 biogenic,in-vitro JKABHN O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000022820287 555955034 /nfs/dbraw/zinc/95/50/34/555955034.db2.gz GVNWKOUWNSKINN-UHFFFAOYSA-N 0 3 499.467 5.442 40 0 JKABHN CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000015722081 555956635 /nfs/dbraw/zinc/95/66/35/555956635.db2.gz JVOWVOMFQCDIHE-OHPSOFBHSA-N 0 3 458.731 6.658 40 0 JKABHN O=C1[C@H]2[C@@H](Cc3ccccc3)N[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000012376245 555963422 /nfs/dbraw/zinc/96/34/22/555963422.db2.gz JZNSHSOKIWJMSS-LDVJMBRRSA-N 0 3 451.353 5.055 40 0 JKABHN CCOc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCN1CC ZINC000012635663 556094703 /nfs/dbraw/zinc/09/47/03/556094703.db2.gz BHNGUYDXUPDCOT-QHCPKHFHSA-N 0 3 492.689 5.227 40 0 JKABHN Cc1cc2oc(=O)cc(C)c2cc1OC[C@@H](CN1CCCCC1)OC(=O)Nc1cccc(Cl)c1 ZINC000016284583 556133353 /nfs/dbraw/zinc/13/33/53/556133353.db2.gz BLMRSHFKJJHNNK-OAQYLSRUSA-N 0 3 484.980 5.545 40 0 JKABHN O=C(Nc1ccccc1Br)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000016478905 556140327 /nfs/dbraw/zinc/14/03/27/556140327.db2.gz UDHFDLIDVTWXSS-UHFFFAOYSA-N 0 3 463.419 6.156 40 0 JKABHN CCCCOc1ccc(-c2c(=O)n(CCN(C)C)nc(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000016639292 556149394 /nfs/dbraw/zinc/14/93/94/556149394.db2.gz XHOICDJBDGEUDD-UHFFFAOYSA-N 0 3 467.613 5.985 40 0 JKABHN CCOc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000016688607 556152369 /nfs/dbraw/zinc/15/23/69/556152369.db2.gz BCCDNWLCHUHZCM-QFIPXVFZSA-N 0 3 456.380 5.250 40 0 JKABHN CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000016688654 556152434 /nfs/dbraw/zinc/15/24/34/556152434.db2.gz PWQICZNNSWPNRC-JOCHJYFZSA-N 0 3 490.825 5.903 40 0 JKABHN CCN1CCC[C@@H](Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc3ccc(Cl)cc32)C1 ZINC000016975446 556193944 /nfs/dbraw/zinc/19/39/44/556193944.db2.gz CLNJAJQEVNAMSW-OAHLLOKOSA-N 0 3 450.801 6.230 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Cl)c4)[C@H]3C2=O)cc1 ZINC000017777984 556266151 /nfs/dbraw/zinc/26/61/51/556266151.db2.gz BLEWUOTVXDZSIJ-SGNDLWITSA-N 0 3 462.933 5.180 40 0 JKABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000018100673 556287602 /nfs/dbraw/zinc/28/76/02/556287602.db2.gz VAWKIFVVJANQRK-FKBYEOEOSA-N 0 3 469.324 5.053 40 0 JKABHN CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000018100810 556287614 /nfs/dbraw/zinc/28/76/14/556287614.db2.gz HRXCMALIDFAQLU-GSDHBNRESA-N 0 3 490.531 5.064 40 0 JKABHN CCc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000018118240 556289831 /nfs/dbraw/zinc/28/98/31/556289831.db2.gz RSYSVVPXMQQROL-VABKMULXSA-N 0 3 467.352 5.607 40 0 JKABHN Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000030855773 556379855 /nfs/dbraw/zinc/37/98/55/556379855.db2.gz XJMGSDFDROAKJF-FQEVSTJZSA-N 0 3 491.657 5.588 40 0 JKABHN Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000030855773 556379858 /nfs/dbraw/zinc/37/98/58/556379858.db2.gz XJMGSDFDROAKJF-FQEVSTJZSA-N 0 3 491.657 5.588 40 0 JKABHN CC1=C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 ZINC000035442642 560079895 /nfs/dbraw/zinc/07/98/95/560079895.db2.gz ODPZUXQLIQVUEZ-GSDHBNRESA-N 0 3 471.649 5.351 40 0 biogenic,in-vitro JKABHN Cc1cc2c(cc1Br)C(=O)[C@](CN1CCCC1)(Sc1ccc(Cl)cc1)CO2 ZINC000055153260 569591003 /nfs/dbraw/zinc/59/10/03/569591003.db2.gz USSKLJUEWVZGCR-OAQYLSRUSA-N 0 3 466.828 5.613 40 0 JKABHN Cc1ccc(S[C@@]2(CN3CCC[C@H](C)C3)COc3cc(C)c(Br)cc3C2=O)cc1 ZINC000035189678 569677921 /nfs/dbraw/zinc/67/79/21/569677921.db2.gz OKVDLFGJKAENGO-XDHUDOTRSA-N 0 3 474.464 5.904 40 0 JKABHN Cc1cc2c(cc1Br)C(=O)[C@@](CN1CCC[C@H](C)C1)(Sc1ccccc1)CO2 ZINC000035392017 569687017 /nfs/dbraw/zinc/68/70/17/569687017.db2.gz BJMSWBIHQDIOAG-HJPURHCSSA-N 0 3 460.437 5.596 40 0 JKABHN Cc1ccc(Cl)cc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@@H]2C1=O ZINC000095346073 569722320 /nfs/dbraw/zinc/72/23/20/569722320.db2.gz YFEBEVINXQOVED-FKBYEOEOSA-N 0 3 497.776 5.462 40 0 JKABHN CN1CCCC[C@H](n2cc(C(=O)c3ccccc3I)c3ccccc32)C1 ZINC000095705004 569728587 /nfs/dbraw/zinc/72/85/87/569728587.db2.gz GSXZMBIYSUZVEW-INIZCTEOSA-N 0 3 458.343 5.134 40 0 in-vitro JKABHN CN(C)[C@@H]1CCN(C(=O)c2cc(-c3csc(-c4cccc(Cl)c4)n3)n3ccccc23)C1 ZINC000096154885 569736684 /nfs/dbraw/zinc/73/66/84/569736684.db2.gz ASXRKCYUVXULTE-GOSISDBHSA-N 0 3 450.995 5.159 40 0 JKABHN Cc1cc(C)c(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@@H]3C2=O)c(C)c1 ZINC000096791724 569743023 /nfs/dbraw/zinc/74/30/23/569743023.db2.gz JFEJDPZSSDQMOB-XWGVYQGASA-N 0 3 491.385 5.425 40 0 JKABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000101040565 569780433 /nfs/dbraw/zinc/78/04/33/569780433.db2.gz UQKHXXIFTXJVDW-FKBYEOEOSA-N 0 3 453.325 5.353 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(Cl)cc1 ZINC000101059589 569780609 /nfs/dbraw/zinc/78/06/09/569780609.db2.gz TUEBVZMUJOZKPU-FSSWDIPSSA-N 0 3 453.325 5.353 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C1=O ZINC000101059589 569780610 /nfs/dbraw/zinc/78/06/10/569780610.db2.gz TUEBVZMUJOZKPU-FSSWDIPSSA-N 0 3 453.325 5.353 40 0 JKABHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000101066908 569780951 /nfs/dbraw/zinc/78/09/51/569780951.db2.gz JZQHUOCERVLIIQ-BDTNDASRSA-N 0 3 453.325 5.353 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O ZINC000101075238 569781593 /nfs/dbraw/zinc/78/15/93/569781593.db2.gz QUZFCEYKBMIPLK-FSSWDIPSSA-N 0 3 487.770 6.006 40 0 JKABHN CC(C)(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000101153906 569784790 /nfs/dbraw/zinc/78/47/90/569784790.db2.gz FWTOXAOGUDVTRJ-KCHLEUMXSA-N 0 3 476.576 6.188 40 0 JKABHN CC(C)(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000101155094 569784911 /nfs/dbraw/zinc/78/49/11/569784911.db2.gz KSVSTAIYMSQLPT-SGNDLWITSA-N 0 3 495.406 6.342 40 0 JKABHN Cc1[nH]c2ccccc2c1[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)C2ON1c1ccccc1 ZINC000101157237 569784947 /nfs/dbraw/zinc/78/49/47/569784947.db2.gz ZJLRIAFKGZDUFS-HJOGWXRNSA-N 0 3 492.362 5.834 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(SC)cc4)[C@@H]3C2=O)cc1 ZINC000101187445 569786432 /nfs/dbraw/zinc/78/64/32/569786432.db2.gz MBIOULGFXPJTOP-SDHOMARFSA-N 0 3 474.582 5.248 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 ZINC000101187092 569786485 /nfs/dbraw/zinc/78/64/85/569786485.db2.gz NUSLVQVAMIDFEU-BDTNDASRSA-N 0 3 452.432 5.065 40 0 JKABHN CCOc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000101190901 569786547 /nfs/dbraw/zinc/78/65/47/569786547.db2.gz FPSDNMWJSNNGOE-ZLNRFVROSA-N 0 3 483.351 5.443 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)c(C)c1 ZINC000101231931 569787828 /nfs/dbraw/zinc/78/78/28/569787828.db2.gz PZQIEIGSQXECJF-ZLNRFVROSA-N 0 3 466.459 5.373 40 0 JKABHN CC[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000038233225 569801169 /nfs/dbraw/zinc/80/11/69/569801169.db2.gz TXVNNFDXQZFMBQ-FMGDEVFLSA-N 0 3 464.993 5.915 40 0 JKABHN C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCC(C)CC2)cc1)c1ccccc1 ZINC000038855980 569808988 /nfs/dbraw/zinc/80/89/88/569808988.db2.gz VOLQHBKBFHXLBV-QFIPXVFZSA-N 0 3 455.602 5.662 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(F)c1 ZINC000102707258 569816649 /nfs/dbraw/zinc/81/66/49/569816649.db2.gz MHLNKFGUIRISRN-SDHOMARFSA-N 0 3 472.903 5.683 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@H]2C(=O)N1c1c(Cl)cccc1Cl ZINC000102706952 569816667 /nfs/dbraw/zinc/81/66/67/569816667.db2.gz MSBVFUXMYIKKSU-CUYJMHBOSA-N 0 3 489.358 6.198 40 0 JKABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000102707697 569816830 /nfs/dbraw/zinc/81/68/30/569816830.db2.gz JAKSDEKBLIRJKK-BHIFYINESA-N 0 3 469.324 5.053 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000102707838 569816884 /nfs/dbraw/zinc/81/68/84/569816884.db2.gz AFWXVGVLMNSEKH-SDHOMARFSA-N 0 3 488.465 5.910 40 0 JKABHN CCCC[C@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)C2ON1c1ccccc1 ZINC000102729711 569817911 /nfs/dbraw/zinc/81/79/11/569817911.db2.gz VEZFHJVGNZZXTO-ZZQRAECTSA-N 0 3 450.579 5.370 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000102733084 569818497 /nfs/dbraw/zinc/81/84/97/569818497.db2.gz MBCNFBVUAFGFST-VJBWXMMDSA-N 0 3 473.891 5.078 40 0 JKABHN CCCC[C@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)C2ON1c1ccccc1 ZINC000102750247 569820875 /nfs/dbraw/zinc/82/08/75/569820875.db2.gz TUOGVVHZFULDKU-HAFPXEGZSA-N 0 3 471.395 5.344 40 0 JKABHN CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102759393 569821621 /nfs/dbraw/zinc/82/16/21/569821621.db2.gz BTIOOIGGHNJAGI-BHIFYINESA-N 0 3 450.947 5.113 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000102768193 569823358 /nfs/dbraw/zinc/82/33/58/569823358.db2.gz DNMZZPBAOQSDOY-NJYVYQBISA-N 0 3 490.840 5.549 40 0 JKABHN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@]12C)NCCCS5 ZINC000118936244 569864159 /nfs/dbraw/zinc/86/41/59/569864159.db2.gz AYEFUMBGNDUPHC-HCFGUJCPSA-N 0 3 459.828 8.531 40 0 JKABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000135927361 569864477 /nfs/dbraw/zinc/86/44/77/569864477.db2.gz SCDMWIVARPGQQM-FDFHNCONSA-N 0 3 497.776 5.462 40 0 JKABHN CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000137914822 569865409 /nfs/dbraw/zinc/86/54/09/569865409.db2.gz FPAWZWCFCCVLGZ-FDFHNCONSA-N 0 3 450.947 5.113 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCC(C)CC4)cc3)cc2)cc1C ZINC000216257903 569877998 /nfs/dbraw/zinc/87/79/98/569877998.db2.gz XUJVWHRYZPYEEX-UHFFFAOYSA-N 0 3 491.657 5.588 40 0 JKABHN CCCSc1nnc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)s1 ZINC000223258550 569905159 /nfs/dbraw/zinc/90/51/59/569905159.db2.gz AWGJQQBGHBIZFY-UHFFFAOYSA-N 0 3 466.676 5.747 40 0 JKABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000223282739 569906069 /nfs/dbraw/zinc/90/60/69/569906069.db2.gz GFKJSOXOYPNAJE-LEWJYISDSA-N 0 3 459.040 5.013 40 0 JKABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000223285139 569906131 /nfs/dbraw/zinc/90/61/31/569906131.db2.gz URNYESCIVCZACY-SFTDATJTSA-N 0 3 461.418 5.183 40 0 JKABHN COc1ccc(-c2nnc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)s2)cc1 ZINC000223525047 569914524 /nfs/dbraw/zinc/91/45/24/569914524.db2.gz VXGJJNQWVJMSDT-UHFFFAOYSA-N 0 3 456.571 5.024 40 0 JKABHN Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1Br ZINC000224921617 569963474 /nfs/dbraw/zinc/96/34/74/569963474.db2.gz DKVWMGLZEXSQOZ-GOTSBHOMSA-N 0 3 490.430 5.515 40 0 JKABHN CC(C)n1c2ccc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)cc2sc1=O ZINC000225132162 569977172 /nfs/dbraw/zinc/97/71/72/569977172.db2.gz VGSIHJCIURDABW-UHFFFAOYSA-N 0 3 457.599 5.455 40 0 JKABHN Cc1ccc2nc(C)cc(NCCNC(=S)Nc3c(C)cc(Br)cc3C)c2c1 ZINC000225223640 569983632 /nfs/dbraw/zinc/98/36/32/569983632.db2.gz FVYBPZOOLWIIID-UHFFFAOYSA-N 0 3 457.441 5.629 40 0 JKABHN S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(OC2CCCC2)cc1 ZINC000225363967 569993111 /nfs/dbraw/zinc/99/31/11/569993111.db2.gz QAEGTXUAISOHKX-SXOMAYOGSA-N 0 3 481.625 5.766 40 0 JKABHN O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000225535918 570003540 /nfs/dbraw/zinc/00/35/40/570003540.db2.gz BSOVMZZSWCOBCM-UHFFFAOYSA-N 0 3 468.626 5.912 40 0 JKABHN CC1CCN(CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)CC1 ZINC000225553671 570005196 /nfs/dbraw/zinc/00/51/96/570005196.db2.gz MIOPVPNBKLIEPC-UHFFFAOYSA-N 0 3 455.042 6.291 40 0 JKABHN CCC1(CC)C[C@@H](NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c2ccccc2O1 ZINC000225647198 570012257 /nfs/dbraw/zinc/01/22/57/570012257.db2.gz ISYQXVFJBIFZJS-SSEXGKCCSA-N 0 3 496.695 6.954 40 0 JKABHN CN1CCC(Oc2ccc(CNC(=S)Nc3ccc(CSc4ccccc4)cc3)cc2)CC1 ZINC000225772641 570020833 /nfs/dbraw/zinc/02/08/33/570020833.db2.gz BFMMOVZASAIGQN-UHFFFAOYSA-N 0 3 477.699 5.939 40 0 JKABHN O=C(NCCNc1ccnc2cc(Cl)ccc21)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 ZINC000225907962 570027026 /nfs/dbraw/zinc/02/70/26/570027026.db2.gz DOTTZWIUVOLPDX-QGZVFWFLSA-N 0 3 491.850 5.635 40 0 JKABHN O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000408778653 570040769 /nfs/dbraw/zinc/04/07/69/570040769.db2.gz JOEWUYWEGSYVCI-UHFFFAOYSA-N 0 3 452.520 6.412 40 0 JKABHN COc1cccc(CNc2nc([C@@H]3C[N@H+](Cc4ccccc4)C[C@@H]3c3ccc(C)o3)cc(=O)[n-]2)c1 ZINC000230035451 570043753 /nfs/dbraw/zinc/04/37/53/570043753.db2.gz ZVLBSDXVCASQTD-RPWUZVMVSA-N 0 3 470.573 5.088 40 0 JKABHN COc1cccc(CNc2nc([C@@H]3C[N@@H+](Cc4ccccc4)C[C@@H]3c3ccc(C)o3)cc(=O)[n-]2)c1 ZINC000230035451 570043754 /nfs/dbraw/zinc/04/37/54/570043754.db2.gz ZVLBSDXVCASQTD-RPWUZVMVSA-N 0 3 470.573 5.088 40 0 JKABHN CC(C)Oc1ccccc1NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)cc2)N1 ZINC000257218666 570113713 /nfs/dbraw/zinc/11/37/13/570113713.db2.gz DEANATLEJJOSIW-OPHFCASCSA-N 0 3 481.040 5.904 40 0 JKABHN CC(C)c1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)c1 ZINC000257221360 570114419 /nfs/dbraw/zinc/11/44/19/570114419.db2.gz DOSRLWYCZSXAFU-OPXMRZJTSA-N 0 3 483.031 6.380 40 0 JKABHN COc1ccc(CCNCc2cc3c(nc2Cl)n(-c2ccccc2)nc3C(C)(C)C)cc1OC ZINC000257235086 570118626 /nfs/dbraw/zinc/11/86/26/570118626.db2.gz GWJRDODEGSKBGR-UHFFFAOYSA-N 0 3 479.024 5.721 40 0 JKABHN CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2C(=O)c2ccccc2CN2CCCCC2)n1 ZINC000257243088 570121026 /nfs/dbraw/zinc/12/10/26/570121026.db2.gz IFKGXOIIINKSJF-AREMUKBSSA-N 0 3 469.633 5.173 40 0 JKABHN CCCc1cnc(Nc2cc(C)nc([C@@H]3CCN(C(=O)c4[nH]nc5ccc(C)cc54)C3)c2)s1 ZINC000257245778 570121884 /nfs/dbraw/zinc/12/18/84/570121884.db2.gz IRACOQPUQSXJQP-QGZVFWFLSA-N 0 3 460.607 5.357 40 0 JKABHN CCCc1cnc(Nc2cc(C)nc([C@H]3CCN(C(=O)c4[nH]nc5ccc(C)cc54)C3)c2)s1 ZINC000257245777 570121891 /nfs/dbraw/zinc/12/18/91/570121891.db2.gz IRACOQPUQSXJQP-KRWDZBQOSA-N 0 3 460.607 5.357 40 0 JKABHN O=C(c1ccc(OCCN2CCCC2)cc1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257246861 570122195 /nfs/dbraw/zinc/12/21/95/570122195.db2.gz IWDPLUKIIYHOIV-VWLOTQADSA-N 0 3 477.008 5.249 40 0 JKABHN O=C(c1ccccc1CN1CCCC1)N1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1 ZINC000257261789 570126844 /nfs/dbraw/zinc/12/68/44/570126844.db2.gz LIVPFFRTAUNRCM-UHFFFAOYSA-N 0 3 461.009 5.413 40 0 JKABHN CN(C)CCOc1ccc(C(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)cc1 ZINC000257290182 570135591 /nfs/dbraw/zinc/13/55/91/570135591.db2.gz QBXMMWXIJZPPIH-QHCPKHFHSA-N 0 3 486.538 5.403 40 0 JKABHN O=C(c1ccccc1CN1CCCC1)N1CCC(c2nccnc2Oc2cccc(F)c2)CC1 ZINC000257297257 570137595 /nfs/dbraw/zinc/13/75/95/570137595.db2.gz RGNGJVVGAPWTGS-UHFFFAOYSA-N 0 3 460.553 5.024 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)NC3CCC(C)(C)CC3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257299879 570138395 /nfs/dbraw/zinc/13/83/95/570138395.db2.gz RSASOXPAKDNWBC-PMVMPFDFSA-N 0 3 490.614 5.929 40 0 JKABHN OCCCN(Cc1ccc(OCc2ccccn2)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257303791 570139496 /nfs/dbraw/zinc/13/94/96/570139496.db2.gz SISWCLYLZBVOGI-SANMLTNESA-N 0 3 495.623 5.014 40 0 JKABHN O=C(c1ccccc1CN1CCCC1)N1CCC[C@H](c2cccc(Cc3ccccc3F)n2)C1 ZINC000257307776 570140771 /nfs/dbraw/zinc/14/07/71/570140771.db2.gz TUBWENOMUQVJPF-DEOSSOPVSA-N 0 3 457.593 5.427 40 0 JKABHN O=C(c1ccccc1CN1CCCC1)N1CCC[C@@H]1c1cncc(Cc2cccc(Cl)c2)n1 ZINC000257311811 570142082 /nfs/dbraw/zinc/14/20/82/570142082.db2.gz ULCQOTDPVINPNV-AREMUKBSSA-N 0 3 461.009 5.294 40 0 JKABHN O=C(c1ccccc1CN1CCCC1)N1CCC[C@H]1c1cncc(Cc2cccc(Cl)c2)n1 ZINC000257311812 570142084 /nfs/dbraw/zinc/14/20/84/570142084.db2.gz ULCQOTDPVINPNV-SANMLTNESA-N 0 3 461.009 5.294 40 0 JKABHN Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3ccc(CN4CCCCC4)cc3)n2)nc1 ZINC000257312753 570142255 /nfs/dbraw/zinc/14/22/55/570142255.db2.gz UPJNCGCKMNMZNI-SANMLTNESA-N 0 3 483.616 5.001 40 0 JKABHN CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cn(C)c3ccccc23)CC1 ZINC000257322886 570145428 /nfs/dbraw/zinc/14/54/28/570145428.db2.gz WHUXNRNKSDIKAM-UHFFFAOYSA-N 0 3 495.667 5.888 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257327316 570146665 /nfs/dbraw/zinc/14/66/65/570146665.db2.gz XAXNXSRMWFIQDE-WTNAPCKOSA-N 0 3 458.940 5.395 40 0 JKABHN CN(C)Cc1ccc(-c2cn(C(=O)OC(C)(C)C)nc2[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1 ZINC000257333757 570148698 /nfs/dbraw/zinc/14/86/98/570148698.db2.gz YCXXNKLETLJESF-NRFANRHFSA-N 0 3 484.641 5.509 40 0 JKABHN CN(C)Cc1ccc(-c2cn(C(=O)OC(C)(C)C)nc2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1 ZINC000257333758 570148707 /nfs/dbraw/zinc/14/87/07/570148707.db2.gz YCXXNKLETLJESF-OAQYLSRUSA-N 0 3 484.641 5.509 40 0 JKABHN Cc1ccsc1CN1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 ZINC000257340277 570150592 /nfs/dbraw/zinc/15/05/92/570150592.db2.gz ZFHULBFGWGYVLA-UHFFFAOYSA-N 0 3 462.659 5.766 40 0 JKABHN CN(C)Cc1cccc(-c2cn(C(=O)OC(C)(C)C)nc2[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 ZINC000257341437 570150788 /nfs/dbraw/zinc/15/07/88/570150788.db2.gz ZKIHLLROIJALLW-NRFANRHFSA-N 0 3 484.641 5.509 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)N[C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257344674 570151800 /nfs/dbraw/zinc/15/18/00/570151800.db2.gz ZYGHFYPZQAXWNT-WTNAPCKOSA-N 0 3 475.395 5.910 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)N[C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257344673 570151818 /nfs/dbraw/zinc/15/18/18/570151818.db2.gz ZYGHFYPZQAXWNT-HSQYWUDLSA-N 0 3 475.395 5.910 40 0 JKABHN O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000409186019 570160700 /nfs/dbraw/zinc/16/07/00/570160700.db2.gz VEDOTZVDDHXDLX-UHFFFAOYSA-N 0 3 493.116 6.458 40 0 JKABHN O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000408564570 570202795 /nfs/dbraw/zinc/20/27/95/570202795.db2.gz WVKIKQITHIXJRR-UHFFFAOYSA-N 0 3 453.586 5.123 40 0 JKABHN O=C1Nc2ccc(Cl)c3c2[C@]1(CCCCN1CC=C(c2ccc(Cl)cc2)CC1)CCC3 ZINC000001910863 194155372 /nfs/dbraw/zinc/15/53/72/194155372.db2.gz SBTRHJHOLCAPFT-SANMLTNESA-N 0 3 455.429 6.479 40 0 in-vitro JKABHN CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)CC1C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000020634764 195191543 /nfs/dbraw/zinc/19/15/43/195191543.db2.gz QMKFSUXIMKEVHY-XMMPIXPASA-N 0 3 470.525 5.308 40 0 JKABHN CCOc1cc(CNC[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688539 520717913 /nfs/dbraw/zinc/71/79/13/520717913.db2.gz ZXDYMEDKTQMGSM-GFCCVEGCSA-N 0 3 463.199 5.204 40 0 JKABHN CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688565 520719017 /nfs/dbraw/zinc/71/90/17/520719017.db2.gz QZYXGTPHCWWQCI-JOCHJYFZSA-N 0 3 480.819 6.448 40 0 JKABHN CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000016688713 520719141 /nfs/dbraw/zinc/71/91/41/520719141.db2.gz KRYDNCXBOXJGBS-JOCHJYFZSA-N 0 3 474.370 5.389 40 0 JKABHN CCOc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688542 520719741 /nfs/dbraw/zinc/71/97/41/520719741.db2.gz ZYSQTFQFKYMPKV-QGZVFWFLSA-N 0 3 489.237 6.002 40 0 JKABHN CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688484 520720726 /nfs/dbraw/zinc/72/07/26/520720726.db2.gz LSJKIERVLXBRTR-JOCHJYFZSA-N 0 3 474.370 5.389 40 0 JKABHN CCOc1cc(CNCc2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000016688675 520724513 /nfs/dbraw/zinc/72/45/13/520724513.db2.gz ZPHLZWNBSFFIBP-UHFFFAOYSA-N 0 3 460.799 6.370 40 0 JKABHN COc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195435 522461834 /nfs/dbraw/zinc/46/18/34/522461834.db2.gz VXJYLPHLZYVATJ-NRFANRHFSA-N 0 3 476.798 5.513 40 0 JKABHN COc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1OC ZINC000016227406 523975389 /nfs/dbraw/zinc/97/53/89/523975389.db2.gz RCQRXEXLHJXCMX-UHFFFAOYSA-N 0 3 490.825 6.031 40 0 JKABHN COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)c1 ZINC000013768551 524918803 /nfs/dbraw/zinc/91/88/03/524918803.db2.gz IBYZXIMWJRVOOK-GIWBLDEGSA-N 0 3 499.350 5.062 40 0 JKABHN Clc1ccc(COc2ccc(Cl)cc2CNCCc2c[nH]c3ccccc23)c(Cl)c1 ZINC000016525346 526951722 /nfs/dbraw/zinc/95/17/22/526951722.db2.gz CJQBKLFRUHGJEP-UHFFFAOYSA-N 0 3 459.804 7.039 40 0 JKABHN CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1Cc1nccc2cc(OC)c(OC)cc21 ZINC000000898518 553833121 /nfs/dbraw/zinc/83/31/21/553833121.db2.gz MBYXEBXZARTUSS-IOZGHAEBSA-N 0 3 476.617 5.457 40 0 biogenic,in-vitro JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000001325939 553942136 /nfs/dbraw/zinc/94/21/36/553942136.db2.gz ZGUFGJSQCKAGRG-HSZRJFAPSA-N 0 3 462.663 5.137 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000001325953 553942197 /nfs/dbraw/zinc/94/21/97/553942197.db2.gz PAWWRYAYPOOXLI-QFIPXVFZSA-N 0 3 469.054 5.173 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000001325981 553942247 /nfs/dbraw/zinc/94/22/47/553942247.db2.gz SAJWDJFJQCROHE-DEOSSOPVSA-N 0 3 462.663 5.137 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cc(C)ccc1C ZINC000001332268 553947302 /nfs/dbraw/zinc/94/73/02/553947302.db2.gz OLUCRHSOSJFOKD-XMMPIXPASA-N 0 3 476.690 5.445 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000001332245 553947310 /nfs/dbraw/zinc/94/73/10/553947310.db2.gz XTQODDXUJZLQJK-DEOSSOPVSA-N 0 3 462.663 5.137 40 0 JKABHN COc1cccc(-c2cc3nc4c(c(NC5CCN(Cc6ccccc6)CC5)n3n2)CCCC4)c1 ZINC000001341741 553954660 /nfs/dbraw/zinc/95/46/60/553954660.db2.gz BELQOASBLBFXMM-UHFFFAOYSA-N 0 3 467.617 5.360 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001353323 553956411 /nfs/dbraw/zinc/95/64/11/553956411.db2.gz VLXCNDSMTUSYPT-JOCHJYFZSA-N 0 3 452.986 5.008 40 0 JKABHN c1ccc2[nH]c(CSc3nc4ccccc4nc3N3CCN(C4CCCCC4)CC3)nc2c1 ZINC000001355950 553957711 /nfs/dbraw/zinc/95/77/11/553957711.db2.gz MQJGAPOEIDKSIH-UHFFFAOYSA-N 0 3 458.635 5.253 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001371584 553961787 /nfs/dbraw/zinc/96/17/87/553961787.db2.gz GMWACHHFMHQJCL-HSZRJFAPSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001371580 553961856 /nfs/dbraw/zinc/96/18/56/553961856.db2.gz NVNRXEXUWBUUED-OAQYLSRUSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001378304 553965016 /nfs/dbraw/zinc/96/50/16/553965016.db2.gz RBBKKKBZLBBPOQ-JOCHJYFZSA-N 0 3 452.986 5.008 40 0 JKABHN Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(C(F)(F)F)cc2)N2CCC(C)CC2)c1C ZINC000001448869 553973383 /nfs/dbraw/zinc/97/33/83/553973383.db2.gz UTUOJZYOAWQLRV-JOCHJYFZSA-N 0 3 476.564 7.050 40 0 JKABHN Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(C(F)(F)F)cc2)N2CCCCC2)c1C ZINC000001448868 553973408 /nfs/dbraw/zinc/97/34/08/553973408.db2.gz MYTWWXZAYQJUII-NRFANRHFSA-N 0 3 462.537 6.804 40 0 JKABHN CC[C@H](C)N1CN(c2ccccc2)C2(CCN(CCCSc3ccc(F)cc3)CC2)C1=O ZINC000001641820 553981103 /nfs/dbraw/zinc/98/11/03/553981103.db2.gz DVXOLMIHFBKPRK-NRFANRHFSA-N 0 3 455.643 5.247 40 0 JKABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 ZINC000002409133 554190645 /nfs/dbraw/zinc/19/06/45/554190645.db2.gz ATXDEDKBOFKTTG-SDHSZQHLSA-N 0 3 460.505 5.056 40 0 JKABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 ZINC000002422442 554199309 /nfs/dbraw/zinc/19/93/09/554199309.db2.gz JVAPSYWNJQZRSO-ZLNRFVROSA-N 0 3 483.351 5.443 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 ZINC000002451933 554218955 /nfs/dbraw/zinc/21/89/55/554218955.db2.gz NUSLVQVAMIDFEU-VSKRKVRLSA-N 0 3 452.432 5.065 40 0 JKABHN COc1ccc(CCN2[C@H](CC(=O)c3ccccc3)CCC[C@H]2CC(=O)c2ccccc2)cc1OC ZINC000004974263 554484528 /nfs/dbraw/zinc/48/45/28/554484528.db2.gz YKGUBONTOOBZNT-SVBPBHIXSA-N 0 3 485.624 6.015 40 0 JKABHN C[C@@H]1[C@@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@H](C)C1(O)Cc1ccccc1Cl ZINC000009046445 554870435 /nfs/dbraw/zinc/87/04/35/554870435.db2.gz DOEPBBBBSKBRKS-SNOYMMRASA-N 0 3 474.859 7.278 40 0 JKABHN Cc1cccc(CN2CCC(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000009063026 554880466 /nfs/dbraw/zinc/88/04/66/554880466.db2.gz QVOOVIWMXQREPN-UHFFFAOYSA-N 0 3 451.463 5.563 40 0 JKABHN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccc(F)cc4)CC3)cc2)c(C)c1 ZINC000009063612 554881429 /nfs/dbraw/zinc/88/14/29/554881429.db2.gz UPMSARSXMLLFCJ-UHFFFAOYSA-N 0 3 495.620 5.094 40 0 JKABHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000009424312 555188863 /nfs/dbraw/zinc/18/88/63/555188863.db2.gz JZQHUOCERVLIIQ-FKBYEOEOSA-N 0 3 453.325 5.353 40 0 JKABHN Cc1cc(C)cc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)c1 ZINC000009461130 555228616 /nfs/dbraw/zinc/22/86/16/555228616.db2.gz UEVQERKSIRJSAR-ZLNRFVROSA-N 0 3 477.358 5.117 40 0 JKABHN CCCC[C@@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)C2ON1c1ccccc1 ZINC000013513367 555484264 /nfs/dbraw/zinc/48/42/64/555484264.db2.gz VEZFHJVGNZZXTO-HVVFZDMJSA-N 0 3 450.579 5.370 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 ZINC000013514400 555485454 /nfs/dbraw/zinc/48/54/54/555485454.db2.gz NVTAQODLHBKFID-HJOGWXRNSA-N 0 3 497.378 5.833 40 0 JKABHN Fc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C5CCCCC5)CC4)n3n2)c1 ZINC000013562741 555497607 /nfs/dbraw/zinc/49/76/07/555497607.db2.gz IMRKFOPZACXWMX-UHFFFAOYSA-N 0 3 455.581 5.657 40 0 JKABHN Cc1ccc(NC(=N)Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)cc1Cl ZINC000013634079 555543885 /nfs/dbraw/zinc/54/38/85/555543885.db2.gz VTVVCKJJLINZOQ-UHFFFAOYSA-N 0 3 456.984 5.092 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@@H]2C1=O ZINC000013749980 555608746 /nfs/dbraw/zinc/60/87/46/555608746.db2.gz DARZNMVGTHKPQI-FKBYEOEOSA-N 0 3 453.325 5.353 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H]([C@@]4(CC)CCC(CC)=CO4)[C@@H]3C2=O)cc1 ZINC000013751402 555610017 /nfs/dbraw/zinc/61/00/17/555610017.db2.gz QJZAAVNLNNRBFQ-GSTLAZBSSA-N 0 3 490.600 5.407 40 0 JKABHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O ZINC000013768293 555613436 /nfs/dbraw/zinc/61/34/36/555613436.db2.gz IGYJUWUTOCSWLQ-FSSWDIPSSA-N 0 3 453.325 5.353 40 0 JKABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 ZINC000013777943 555617455 /nfs/dbraw/zinc/61/74/55/555617455.db2.gz CFBQIAMWYCHNHS-PKTNWEFCSA-N 0 3 498.623 6.214 40 0 JKABHN Cc1[nH]c2ccccc2c1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)C2ON1c1ccccc1 ZINC000013778648 555617731 /nfs/dbraw/zinc/61/77/31/555617731.db2.gz ZJLRIAFKGZDUFS-SGNDLWITSA-N 0 3 492.362 5.834 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OCc5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000013786250 555618834 /nfs/dbraw/zinc/61/88/34/555618834.db2.gz PQWOEEQMSCRUAP-AWCRTANDSA-N 0 3 490.559 5.625 40 0 JKABHN CCOc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000013788396 555620114 /nfs/dbraw/zinc/62/01/14/555620114.db2.gz FPSDNMWJSNNGOE-VJBWXMMDSA-N 0 3 483.351 5.443 40 0 JKABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC(F)(F)F)cc4)[C@H]3C2=O)cc1 ZINC000013804538 555622645 /nfs/dbraw/zinc/62/26/45/555622645.db2.gz CPVCJMVMLUVMEX-VJBWXMMDSA-N 0 3 498.457 5.035 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3F)[C@@H]2C(=O)N1c1cccc(-c2ccccc2)c1 ZINC000013807022 555623680 /nfs/dbraw/zinc/62/36/80/555623680.db2.gz CMEDXUQINCEJCE-VJGNERBWSA-N 0 3 464.496 5.544 40 0 JKABHN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000013806301 555623751 /nfs/dbraw/zinc/62/37/51/555623751.db2.gz QELXDQHSKNAKKE-ZNZIZOMTSA-N 0 3 490.531 5.064 40 0 JKABHN CC1CCN(Cc2ccc(C(=O)NCCSCc3c(Cl)cccc3Cl)cc2)CC1 ZINC000020107563 555641603 /nfs/dbraw/zinc/64/16/03/555641603.db2.gz ZQBKOEUTWGFEBJ-UHFFFAOYSA-N 0 3 451.463 5.889 40 0 JKABHN Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000010314540 555680106 /nfs/dbraw/zinc/68/01/06/555680106.db2.gz QQPNGSFXBRDTGA-UHFFFAOYSA-N 0 3 463.603 5.034 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)cc1 ZINC000010314616 555680594 /nfs/dbraw/zinc/68/05/94/555680594.db2.gz VGBUEHVWJITQSU-UHFFFAOYSA-N 0 3 463.603 5.034 40 0 JKABHN Cc1ccc(SCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000020239916 555734630 /nfs/dbraw/zinc/73/46/30/555734630.db2.gz OJGFNJOKLVLRED-UHFFFAOYSA-N 0 3 458.671 5.972 40 0 JKABHN O=C(c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000020239962 555734791 /nfs/dbraw/zinc/73/47/91/555734791.db2.gz ZPNJYMNCXOTKFP-UHFFFAOYSA-N 0 3 466.669 6.236 40 0 JKABHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)CC1 ZINC000014277267 555785574 /nfs/dbraw/zinc/78/55/74/555785574.db2.gz RCOMGINLAZHDSK-UHFFFAOYSA-N 0 3 493.485 5.477 40 0 JKABHN CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000011666687 555797129 /nfs/dbraw/zinc/79/71/29/555797129.db2.gz HAJUGEUHVOQGPR-FKBYEOEOSA-N 0 3 484.499 5.478 40 0 JKABHN COc1ccccc1[C@@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CCC(Cc2ccccc2)CC1 ZINC000015017571 555858732 /nfs/dbraw/zinc/85/87/32/555858732.db2.gz HKRHDJSZJMQNMK-JDXGNMNLSA-N 0 3 468.597 5.416 40 0 JKABHN COc1cc(CNCCCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022074108 555871096 /nfs/dbraw/zinc/87/10/96/555871096.db2.gz MCLIISBCCWVJMH-UHFFFAOYSA-N 0 3 473.828 5.046 40 0 JKABHN CCOc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000022074183 555871106 /nfs/dbraw/zinc/87/11/06/555871106.db2.gz SLSLLRHUBLVKJK-QGZVFWFLSA-N 0 3 458.371 6.417 40 0 JKABHN CCOc1cc(CN[C@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022074199 555871108 /nfs/dbraw/zinc/87/11/08/555871108.db2.gz UNSLPCUUPXODCX-MRXNPFEDSA-N 0 3 464.820 7.475 40 0 JKABHN COc1ccc(CNCc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc32)cc1 ZINC000022076741 555871547 /nfs/dbraw/zinc/87/15/47/555871547.db2.gz QSGYJOSFOAMIAP-UHFFFAOYSA-N 0 3 452.381 7.024 40 0 JKABHN CCOc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022076713 555871686 /nfs/dbraw/zinc/87/16/86/555871686.db2.gz AQSIGLLXXAEMAK-UHFFFAOYSA-N 0 3 458.371 6.164 40 0 JKABHN COc1ccc(CNCc2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)cc1 ZINC000022076767 555871681 /nfs/dbraw/zinc/87/16/81/555871681.db2.gz OXZPDXDIYWOGLS-UHFFFAOYSA-N 0 3 460.343 5.474 40 0 JKABHN CCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1Cl ZINC000022107861 555874569 /nfs/dbraw/zinc/87/45/69/555874569.db2.gz GVIOPDJGNNPXDQ-UHFFFAOYSA-N 0 3 496.036 5.175 40 0 JKABHN Clc1ccccc1COc1ccccc1CNCCCSc1nnnn1-c1ccccc1 ZINC000022108750 555875656 /nfs/dbraw/zinc/87/56/56/555875656.db2.gz OKEDXAJENBAVGV-UHFFFAOYSA-N 0 3 466.010 5.167 40 0 JKABHN Fc1ccccc1COc1ccc(Cl)cc1CNCCCSc1nnnn1-c1ccccc1 ZINC000022108997 555875818 /nfs/dbraw/zinc/87/58/18/555875818.db2.gz CGURJZRTHAYXAY-UHFFFAOYSA-N 0 3 484.000 5.306 40 0 JKABHN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@]32C)cc1 ZINC000015320573 555897924 /nfs/dbraw/zinc/89/79/24/555897924.db2.gz CLMOVBXGSYWPNR-TZBSWOFLSA-N 0 3 483.351 5.443 40 0 JKABHN CCOc1cc(C2Nc3ccccc3SC3=C2C(=O)N(c2ccc(Cl)cc2)C3=O)ccc1O ZINC000022715478 555947156 /nfs/dbraw/zinc/94/71/56/555947156.db2.gz GIGZKZMPALCMKD-QFIPXVFZSA-N 0 3 478.957 5.531 40 0 JKABHN O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc2ccccc2c1 ZINC000022717709 555948007 /nfs/dbraw/zinc/94/80/07/555948007.db2.gz UDXXWFBHKNILQF-UHFFFAOYSA-N 0 3 480.637 5.289 40 0 JKABHN Cc1nn(Cc2cccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)c(C)c1Br ZINC000012372201 555961880 /nfs/dbraw/zinc/96/18/80/555961880.db2.gz IESDHXJVDLGJNJ-UHFFFAOYSA-N 0 3 481.438 5.549 40 0 JKABHN CCOc1cc(CNCCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000023471922 556074028 /nfs/dbraw/zinc/07/40/28/556074028.db2.gz XVERXBGUYWQKIJ-UHFFFAOYSA-N 0 3 476.242 5.385 40 0 JKABHN CCOc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@@H]2CCCN2CC)cc1 ZINC000012635652 556094399 /nfs/dbraw/zinc/09/43/99/556094399.db2.gz FARPEEGHEHKJQH-DEOSSOPVSA-N 0 3 492.689 5.227 40 0 JKABHN CCc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@H]2CCCN2CC)cc1 ZINC000012635596 556094421 /nfs/dbraw/zinc/09/44/21/556094421.db2.gz CCCVGCQWKWBAMQ-RUZDIDTESA-N 0 3 476.690 5.391 40 0 JKABHN CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@H]1CCCN1CC ZINC000012635450 556094437 /nfs/dbraw/zinc/09/44/37/556094437.db2.gz HLKBPVHAUAPMQP-HSZRJFAPSA-N 0 3 462.663 5.082 40 0 JKABHN CCOc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@H]2CCCN2CC)cc1 ZINC000012635656 556094719 /nfs/dbraw/zinc/09/47/19/556094719.db2.gz FARPEEGHEHKJQH-XMMPIXPASA-N 0 3 492.689 5.227 40 0 JKABHN CN(C)/C=C/C(=S)N(c1ccccc1)c1ccc(N(C(=S)/C=C/N(C)C)c2ccccc2)cc1 ZINC000016163021 556128046 /nfs/dbraw/zinc/12/80/46/556128046.db2.gz IGYHNQFWFUKZBT-FLFKKZLDSA-N 0 3 486.710 6.768 40 0 JKABHN Cc1cc2oc(=O)cc(C)c2cc1OC[C@H](CN1CCCCC1)OC(=O)Nc1cccc(Cl)c1 ZINC000016284585 556133302 /nfs/dbraw/zinc/13/33/02/556133302.db2.gz BLMRSHFKJJHNNK-NRFANRHFSA-N 0 3 484.980 5.545 40 0 JKABHN CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000016688606 556152469 /nfs/dbraw/zinc/15/24/69/556152469.db2.gz BCCDNWLCHUHZCM-JOCHJYFZSA-N 0 3 456.380 5.250 40 0 JKABHN COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000018007946 556275640 /nfs/dbraw/zinc/27/56/40/556275640.db2.gz XQOMMHZCPXMMNP-VJBWXMMDSA-N 0 3 499.350 5.062 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1Cl ZINC000018206372 556309749 /nfs/dbraw/zinc/30/97/49/556309749.db2.gz ONSLCKWIYPZTSG-VSKRKVRLSA-N 0 3 453.325 5.353 40 0 JKABHN CCCCCCN1CCN(c2nc3ccc(Br)cc3c(-c3ccccc3)n2)CC1 ZINC000028048315 556313820 /nfs/dbraw/zinc/31/38/20/556313820.db2.gz CFMZIQMPXAZMIA-UHFFFAOYSA-N 0 3 453.428 5.762 40 0 JKABHN Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(OCC(C)C)cc3)on2)N2CCCCCC2)cc1 ZINC000028296141 556330619 /nfs/dbraw/zinc/33/06/19/556330619.db2.gz DDDZWVOTFFZDSK-HHHXNRCGSA-N 0 3 475.633 6.032 40 0 JKABHN O=C(c1ccc(Oc2ccccc2)cc1)[C@H]([C@@H](c1ccccc1)N1CCCCC1)N1CCCCC1 ZINC000019366128 556345780 /nfs/dbraw/zinc/34/57/80/556345780.db2.gz SXPCWCDTYMFJNW-IHLOFXLRSA-N 0 3 468.641 6.743 40 0 JKABHN Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000030855768 556379772 /nfs/dbraw/zinc/37/97/72/556379772.db2.gz XJMGSDFDROAKJF-HXUWFJFHSA-N 0 3 491.657 5.588 40 0 JKABHN Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000030855768 556379775 /nfs/dbraw/zinc/37/97/75/556379775.db2.gz XJMGSDFDROAKJF-HXUWFJFHSA-N 0 3 491.657 5.588 40 0 JKABHN COc1cc(C[C@H]2c3cccc(Oc4ccc(C)cc4)c3CCN2C)ccc1Oc1ccc(C)cc1 ZINC000031720530 556402399 /nfs/dbraw/zinc/40/23/99/556402399.db2.gz HPCZXESYHGOMBO-LJAQVGFWSA-N 0 3 479.620 7.668 40 0 JKABHN COc1cc(C[C@@H]2c3cccc(Oc4ccc(C)cc4)c3CCN2C)ccc1Oc1ccc(C)cc1 ZINC000031720532 556402424 /nfs/dbraw/zinc/40/24/24/556402424.db2.gz HPCZXESYHGOMBO-GDLZYMKVSA-N 0 3 479.620 7.668 40 0 JKABHN Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN4CCN(c5ncccn5)CC4)C=C3C)o2)cc1 ZINC000035442668 560079701 /nfs/dbraw/zinc/07/97/01/560079701.db2.gz MGORCAHXIDEMCE-GSDHBNRESA-N 0 3 486.664 5.054 40 0 biogenic,in-vitro JKABHN CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2NC(=N)C1 ZINC000034946588 563117548 /nfs/dbraw/zinc/11/75/48/563117548.db2.gz QSPOQCXMGPDIHI-UHFFFAOYSA-N 0 3 458.606 5.014 40 0 investigational JKABHN C[C@@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C=C12 ZINC000063896872 569616002 /nfs/dbraw/zinc/61/60/02/569616002.db2.gz VLZRPLWEPPNQPC-HXBDVORBSA-N 0 3 462.556 5.142 40 0 JKABHN COc1ccc(C[C@H]2NCCc3cc(OC)c(OCc4ccccc4)cc32)cc1OCc1ccccc1 ZINC000034131472 569639552 /nfs/dbraw/zinc/63/95/52/569639552.db2.gz DAUFGSWNTMEOHU-MUUNZHRXSA-N 0 3 495.619 6.291 40 0 JKABHN COc1ccc(C[C@@H]2NCCc3cc(OC)c(OCc4ccccc4)cc32)cc1OCc1ccccc1 ZINC000034131474 569639596 /nfs/dbraw/zinc/63/95/96/569639596.db2.gz DAUFGSWNTMEOHU-NDEPHWFRSA-N 0 3 495.619 6.291 40 0 JKABHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000035828515 569712712 /nfs/dbraw/zinc/71/27/12/569712712.db2.gz JZQHUOCERVLIIQ-VSKRKVRLSA-N 0 3 453.325 5.353 40 0 JKABHN O=S(=O)(Cc1ccccc1)N1CCC[C@]2(CCCN2Cc2ccc(-c3ccccc3)cc2)C1 ZINC000096214612 569738476 /nfs/dbraw/zinc/73/84/76/569738476.db2.gz WHTGPUVNEWDLOY-MUUNZHRXSA-N 0 3 460.643 5.314 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 ZINC000096787039 569742998 /nfs/dbraw/zinc/74/29/98/569742998.db2.gz DRCQQQVMZQACSR-VSKRKVRLSA-N 0 3 453.325 5.353 40 0 JKABHN Cc1cc(C)c(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)c(C)c1 ZINC000096791725 569743097 /nfs/dbraw/zinc/74/30/97/569743097.db2.gz JFEJDPZSSDQMOB-JRFVFWCSSA-N 0 3 491.385 5.425 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c(C)c1 ZINC000097955193 569747703 /nfs/dbraw/zinc/74/77/03/569747703.db2.gz XIPBWSMXBRJSGS-ZRBLBEILSA-N 0 3 467.352 5.661 40 0 JKABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000100123879 569753290 /nfs/dbraw/zinc/75/32/90/569753290.db2.gz VAWKIFVVJANQRK-FSSWDIPSSA-N 0 3 469.324 5.053 40 0 JKABHN Cc1ncc(C(=O)N(C)C)c([C@H]2CC[C@H](CN(Cc3ccc(F)cc3)Cc3ccc(F)cc3)CC2)n1 ZINC000100492665 569762167 /nfs/dbraw/zinc/76/21/67/569762167.db2.gz AIZGFLKXLJEKKG-PEPAQOBHSA-N 0 3 492.614 5.741 40 0 JKABHN O=C1C2ON(c3ccc(Cl)cc3)[C@@H](c3cccs3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000100558861 569764600 /nfs/dbraw/zinc/76/46/00/569764600.db2.gz VDJMILZIOPAUCW-QYZOEREBSA-N 0 3 478.879 5.471 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1Cl ZINC000100912586 569775354 /nfs/dbraw/zinc/77/53/54/569775354.db2.gz ONSLCKWIYPZTSG-FSSWDIPSSA-N 0 3 453.325 5.353 40 0 JKABHN Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc3c(c2)OCCO3)N2C[C@@H](C)C[C@H](C)C2)c1C ZINC000036405663 569775478 /nfs/dbraw/zinc/77/54/78/569775478.db2.gz XRXVBSQYFGNTKU-XOWTYJCDSA-N 0 3 480.630 6.049 40 0 JKABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000100949242 569777541 /nfs/dbraw/zinc/77/75/41/569777541.db2.gz JAKSDEKBLIRJKK-FSSWDIPSSA-N 0 3 469.324 5.053 40 0 JKABHN Cc1cc(C)cc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@H]3C2=O)c1 ZINC000101003448 569778914 /nfs/dbraw/zinc/77/89/14/569778914.db2.gz UEVQERKSIRJSAR-VJBWXMMDSA-N 0 3 477.358 5.117 40 0 JKABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000101028398 569780020 /nfs/dbraw/zinc/78/00/20/569780020.db2.gz COLRNCLXYGUNNM-FKBYEOEOSA-N 0 3 469.324 5.053 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H]([C@]4(CC)CCC(CC)=CO4)[C@@H]3C2=O)cc1 ZINC000101031211 569780144 /nfs/dbraw/zinc/78/01/44/569780144.db2.gz QJZAAVNLNNRBFQ-NVGWLYTESA-N 0 3 490.600 5.407 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C1=O ZINC000101059596 569780628 /nfs/dbraw/zinc/78/06/28/569780628.db2.gz TUEBVZMUJOZKPU-VSKRKVRLSA-N 0 3 453.325 5.353 40 0 JKABHN CCCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(Cl)cc2)cc1 ZINC000101078128 569781757 /nfs/dbraw/zinc/78/17/57/569781757.db2.gz AHVAHEGIIFNXEB-DSITVLBTSA-N 0 3 476.960 5.570 40 0 JKABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 ZINC000101078128 569781759 /nfs/dbraw/zinc/78/17/59/569781759.db2.gz AHVAHEGIIFNXEB-DSITVLBTSA-N 0 3 476.960 5.570 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@H]2C1=O ZINC000101081964 569781832 /nfs/dbraw/zinc/78/18/32/569781832.db2.gz DARZNMVGTHKPQI-FSSWDIPSSA-N 0 3 453.325 5.353 40 0 JKABHN CCOc1cc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)ccc1O ZINC000101149656 569784542 /nfs/dbraw/zinc/78/45/42/569784542.db2.gz LBUYNAOGDHTSOT-GIWBLDEGSA-N 0 3 499.350 5.149 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(OCc4ccccc4)cc3)[C@H]2C(=O)N1c1ccccc1 ZINC000101146209 569784577 /nfs/dbraw/zinc/78/45/77/569784577.db2.gz KPTSLMXGOYHPKY-FCEKVYKBSA-N 0 3 476.532 5.317 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1C ZINC000101160633 569785091 /nfs/dbraw/zinc/78/50/91/569785091.db2.gz WQTMRVXPDUQCJJ-VABKMULXSA-N 0 3 467.352 5.661 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OCc5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000101163352 569785257 /nfs/dbraw/zinc/78/52/57/569785257.db2.gz PQWOEEQMSCRUAP-NHKHRBQYSA-N 0 3 490.559 5.625 40 0 JKABHN CSc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000101187495 569786429 /nfs/dbraw/zinc/78/64/29/569786429.db2.gz ZQKZWPWZSLAQMV-ZNZIZOMTSA-N 0 3 466.562 5.613 40 0 JKABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC(F)(F)F)cc4)[C@@H]3C2=O)cc1 ZINC000101200686 569786919 /nfs/dbraw/zinc/78/69/19/569786919.db2.gz CPVCJMVMLUVMEX-VABKMULXSA-N 0 3 498.457 5.035 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C)cc4C)[C@@H]3C2=O)cc1 ZINC000101214998 569787359 /nfs/dbraw/zinc/78/73/59/569787359.db2.gz YLBGUIGLMBCHGJ-GSDHBNRESA-N 0 3 456.542 5.143 40 0 JKABHN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3F)CC2)cc1 ZINC000039757608 569811465 /nfs/dbraw/zinc/81/14/65/569811465.db2.gz BNXFIGXDERRLSE-UHFFFAOYSA-N 0 3 495.620 5.094 40 0 JKABHN Cc1cccc(CN2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)c1 ZINC000039767018 569811786 /nfs/dbraw/zinc/81/17/86/569811786.db2.gz BSWOUNDYXBMREO-UHFFFAOYSA-N 0 3 467.657 5.141 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4C)CC3)cc2)cc1C ZINC000039768639 569811935 /nfs/dbraw/zinc/81/19/35/569811935.db2.gz WQSDFSHWUFXODG-UHFFFAOYSA-N 0 3 491.657 5.263 40 0 JKABHN Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(C)c(C)c4)cc3)CC2)c1 ZINC000039773497 569811952 /nfs/dbraw/zinc/81/19/52/569811952.db2.gz XSHBUDGWWBPEBS-UHFFFAOYSA-N 0 3 491.657 5.263 40 0 JKABHN C[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1 ZINC000039773557 569812091 /nfs/dbraw/zinc/81/20/91/569812091.db2.gz QQNMVEIHNNQTED-HXUWFJFHSA-N 0 3 459.565 5.167 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102717970 569817159 /nfs/dbraw/zinc/81/71/59/569817159.db2.gz GOKQVEOIHKKPNE-HKBOAZHASA-N 0 3 483.749 5.154 40 0 JKABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000102723722 569817480 /nfs/dbraw/zinc/81/74/80/569817480.db2.gz COLRNCLXYGUNNM-BHIFYINESA-N 0 3 469.324 5.053 40 0 JKABHN CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102728898 569817890 /nfs/dbraw/zinc/81/78/90/569817890.db2.gz RSYSVVPXMQQROL-XPWALMASSA-N 0 3 467.352 5.607 40 0 JKABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102728031 569817995 /nfs/dbraw/zinc/81/79/95/569817995.db2.gz UQKHXXIFTXJVDW-FDFHNCONSA-N 0 3 453.325 5.353 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102733078 569818422 /nfs/dbraw/zinc/81/84/22/569818422.db2.gz MBCNFBVUAFGFST-VABKMULXSA-N 0 3 473.891 5.078 40 0 JKABHN CCCC[C@@H](CC)[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)C2ON1c1ccccc1 ZINC000102750252 569820937 /nfs/dbraw/zinc/82/09/37/569820937.db2.gz TUOGVVHZFULDKU-XUFNMVPLSA-N 0 3 471.395 5.344 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000102757256 569821590 /nfs/dbraw/zinc/82/15/90/569821590.db2.gz LQZRBGXDTNKSHL-VJBWXMMDSA-N 0 3 490.346 5.593 40 0 JKABHN CSc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000102759992 569821702 /nfs/dbraw/zinc/82/17/02/569821702.db2.gz ZQKZWPWZSLAQMV-UODIDJSMSA-N 0 3 466.562 5.613 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3cccc(C(F)(F)F)c3)[C@H]2C(=O)N1c1ccccc1Cl ZINC000102763172 569822452 /nfs/dbraw/zinc/82/24/52/569822452.db2.gz VMZODESNPGWALM-NJYVYQBISA-N 0 3 472.850 5.410 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(F)c(F)c3)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000102766912 569822998 /nfs/dbraw/zinc/82/29/98/569822998.db2.gz XFWGDLZHPZWKHE-SDHOMARFSA-N 0 3 456.448 5.169 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(F)c(F)c3)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000102766908 569823120 /nfs/dbraw/zinc/82/31/20/569823120.db2.gz XFWGDLZHPZWKHE-GVAUOCQISA-N 0 3 456.448 5.169 40 0 JKABHN Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C2ON1c1ccccc1 ZINC000102767814 569823184 /nfs/dbraw/zinc/82/31/84/569823184.db2.gz JKWILGWXNXPJPA-BHIFYINESA-N 0 3 452.432 5.065 40 0 JKABHN Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc3c(c2)OCCO3)N2C[C@H](C)C[C@@H](C)C2)c1C ZINC000110543015 569860817 /nfs/dbraw/zinc/86/08/17/569860817.db2.gz XRXVBSQYFGNTKU-RYUVBPIJSA-N 0 3 480.630 6.049 40 0 JKABHN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@]12C)NCCCS5 ZINC000118936245 569864148 /nfs/dbraw/zinc/86/41/48/569864148.db2.gz AYEFUMBGNDUPHC-HGSXNVKYSA-N 0 3 459.828 8.531 40 0 JKABHN C[C@@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCCC2 ZINC000222981872 569896033 /nfs/dbraw/zinc/89/60/33/569896033.db2.gz HHSPJBBWBJXXGS-XMMPIXPASA-N 0 3 466.669 6.511 40 0 JKABHN O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000223098740 569899369 /nfs/dbraw/zinc/89/93/69/569899369.db2.gz OKGDFIRXPQGLKI-UHFFFAOYSA-N 0 3 460.990 5.669 40 0 JKABHN COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 ZINC000223233447 569904398 /nfs/dbraw/zinc/90/43/98/569904398.db2.gz FWMTYCCTQSGCEA-QFIPXVFZSA-N 0 3 472.629 5.650 40 0 JKABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000223282676 569906061 /nfs/dbraw/zinc/90/60/61/569906061.db2.gz GFKJSOXOYPNAJE-RTWAWAEBSA-N 0 3 459.040 5.013 40 0 JKABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000223285693 569906213 /nfs/dbraw/zinc/90/62/13/569906213.db2.gz XWGXTEUUKOQGES-RTWAWAEBSA-N 0 3 461.418 5.183 40 0 JKABHN CCC1(CC)C[C@H](NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c2ccccc2O1 ZINC000224194190 569935929 /nfs/dbraw/zinc/93/59/29/569935929.db2.gz SSTCILOIXKWHSY-MHZLTWQESA-N 0 3 454.614 6.057 40 0 JKABHN O=C(NCc1ccccc1CN1CCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000224807107 569958444 /nfs/dbraw/zinc/95/84/44/569958444.db2.gz QEVNNYRKTVUTIN-PMERELPUSA-N 0 3 499.680 5.377 40 0 JKABHN O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000224928497 569963691 /nfs/dbraw/zinc/96/36/91/569963691.db2.gz CZBBJQXGODSDQE-UHFFFAOYSA-N 0 3 453.630 5.994 40 0 JKABHN O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000225008498 569968877 /nfs/dbraw/zinc/96/88/77/569968877.db2.gz LJBBBVZOTSDYOA-UHFFFAOYSA-N 0 3 469.629 5.230 40 0 JKABHN CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1C ZINC000225151501 569978369 /nfs/dbraw/zinc/97/83/69/569978369.db2.gz ZRXHRAMHTFNVHU-IZZNHLLZSA-N 0 3 482.613 5.101 40 0 JKABHN CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 ZINC000225337756 569991196 /nfs/dbraw/zinc/99/11/96/569991196.db2.gz XARMJHUAFGGWKW-LOSJGSFVSA-N 0 3 455.587 5.232 40 0 JKABHN S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(OC2CCCC2)cc1 ZINC000225363895 569993063 /nfs/dbraw/zinc/99/30/63/569993063.db2.gz QAEGTXUAISOHKX-KAYWLYCHSA-N 0 3 481.625 5.766 40 0 JKABHN CC1CCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)CC1 ZINC000225550788 570005021 /nfs/dbraw/zinc/00/50/21/570005021.db2.gz UDQYDBLFCYUBIN-UHFFFAOYSA-N 0 3 455.042 6.291 40 0 JKABHN O=C(Nc1ccc(OCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 ZINC000225556217 570005388 /nfs/dbraw/zinc/00/53/88/570005388.db2.gz MGEWPQYGXVWJIN-UHFFFAOYSA-N 0 3 461.433 6.309 40 0 JKABHN O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 ZINC000225556233 570005473 /nfs/dbraw/zinc/00/54/73/570005473.db2.gz LMEUZIZYVGMDMV-UHFFFAOYSA-N 0 3 475.460 6.699 40 0 JKABHN CC1CCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)CC1 ZINC000225579727 570007133 /nfs/dbraw/zinc/00/71/33/570007133.db2.gz LHPHVCKKGNXMMG-UHFFFAOYSA-N 0 3 457.014 5.138 40 0 JKABHN CN1CCC(Oc2ccc(CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)CC1 ZINC000225772570 570020917 /nfs/dbraw/zinc/02/09/17/570020917.db2.gz HBTBEFIIDCMDLV-UHFFFAOYSA-N 0 3 457.949 5.318 40 0 JKABHN O=C(NCCCNc1ccnc2cc(Cl)ccc21)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 ZINC000225905096 570026723 /nfs/dbraw/zinc/02/67/23/570026723.db2.gz BPQFDDWOHNRUGN-LJQANCHMSA-N 0 3 471.432 5.372 40 0 JKABHN CC(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCCN(Cc4ccc(Cl)cc4)C3)cc2)no1 ZINC000225904973 570026840 /nfs/dbraw/zinc/02/68/40/570026840.db2.gz FPBLHGZIBKHWSR-HXUWFJFHSA-N 0 3 452.986 5.288 40 0 JKABHN O=C(NCCNc1ccnc2cc(Cl)ccc21)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 ZINC000225910997 570027246 /nfs/dbraw/zinc/02/72/46/570027246.db2.gz KXAHTNXBMIFQAV-MRXNPFEDSA-N 0 3 491.850 5.635 40 0 JKABHN CN(C)CCOc1ccc(NC(=O)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc2)cn1 ZINC000225944452 570029203 /nfs/dbraw/zinc/02/92/03/570029203.db2.gz UWFDIPQYZWHPET-UHFFFAOYSA-N 0 3 479.624 5.384 40 0 JKABHN Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCc3ccccc3F)n2)o1 ZINC000247879956 570070602 /nfs/dbraw/zinc/07/06/02/570070602.db2.gz BSPCRAMYTBFTKM-YADHBBJMSA-N 0 3 458.537 5.218 40 0 JKABHN Cc1ccc([C@H]2C[N@@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCc3ccccc3F)n2)o1 ZINC000247879956 570070603 /nfs/dbraw/zinc/07/06/03/570070603.db2.gz BSPCRAMYTBFTKM-YADHBBJMSA-N 0 3 458.537 5.218 40 0 JKABHN O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000408925137 570078271 /nfs/dbraw/zinc/07/82/71/570078271.db2.gz JYIDSJBPMFILSV-UHFFFAOYSA-N 0 3 485.480 6.215 40 0 JKABHN CCOC(=O)C1=C(C)NC(SCc2cccc3ccccc32)=N[C@@H]1c1cccc(Br)c1 ZINC000408993747 570094829 /nfs/dbraw/zinc/09/48/29/570094829.db2.gz XIULRAHCPHGWBC-HSZRJFAPSA-N 0 3 495.442 6.373 40 0 JKABHN CCOC(=O)C1=C(C)NC(SCc2cccc3ccccc32)=N[C@H]1c1cccc(Br)c1 ZINC000408993749 570094870 /nfs/dbraw/zinc/09/48/70/570094870.db2.gz XIULRAHCPHGWBC-QHCPKHFHSA-N 0 3 495.442 6.373 40 0 JKABHN Cc1ncc(C(=O)N(C)C)c([C@H]2CC[C@H](CN(Cc3ccc(F)cc3)Cc3ccc(F)cc3)CC2)n1 ZINC000253530796 570102987 /nfs/dbraw/zinc/10/29/87/570102987.db2.gz AIZGFLKXLJEKKG-SAIGFBBZSA-N 0 3 492.614 5.741 40 0 JKABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)CC1 ZINC000257205275 570109429 /nfs/dbraw/zinc/10/94/29/570109429.db2.gz AYINYWLSNBYSRR-UHFFFAOYSA-N 0 3 459.609 5.110 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)NC3CCC(C)(C)CC3)N[C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257212522 570111855 /nfs/dbraw/zinc/11/18/55/570111855.db2.gz CDVCCWHDMDVWGW-LEOXJPRUSA-N 0 3 475.052 5.702 40 0 JKABHN CC(C)c1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)c1 ZINC000257215592 570112760 /nfs/dbraw/zinc/11/27/60/570112760.db2.gz CQUJTROZLPCIME-VJTSUQJLSA-N 0 3 465.041 6.240 40 0 JKABHN CC(C)Oc1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)c1 ZINC000257215887 570112883 /nfs/dbraw/zinc/11/28/83/570112883.db2.gz CSBDRMCUVRCBBJ-HVCNVCAESA-N 0 3 481.040 5.904 40 0 JKABHN COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)C3(C)CCN(Cc4ccccc4)CC3)n2)c1 ZINC000257232434 570117781 /nfs/dbraw/zinc/11/77/81/570117781.db2.gz GKUXGYJHRWNRIB-SANMLTNESA-N 0 3 470.617 5.118 40 0 JKABHN COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCCn3cc(C)cn3)cc2)CC1 ZINC000257240210 570120156 /nfs/dbraw/zinc/12/01/56/570120156.db2.gz HSOGGXZMLVNPMH-UHFFFAOYSA-N 0 3 477.649 5.337 40 0 JKABHN COc1ccccc1-c1ccccc1CN1CCC2(C[C@@H](Cc3ccc(F)cc3)N(C)C2=O)CC1 ZINC000257247166 570122165 /nfs/dbraw/zinc/12/21/65/570122165.db2.gz IXTKNKGFYNAVLP-RUZDIDTESA-N 0 3 472.604 5.557 40 0 JKABHN O=C1CCC[C@]2(CN(Cc3ccc(-c4cccc(F)c4)cc3)C[C@H]2c2ccc(F)c(F)c2)N1 ZINC000257261894 570126871 /nfs/dbraw/zinc/12/68/71/570126871.db2.gz LJFRWXKYQYWRQP-WNCULLNHSA-N 0 3 450.504 5.409 40 0 JKABHN CN1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1cc(-c3cccc(F)c3)no1)[C@@H]2Cc1ccccc1 ZINC000257265946 570128273 /nfs/dbraw/zinc/12/82/73/570128273.db2.gz MAZLSXPVQGELJX-MHLZDKADSA-N 0 3 459.565 5.179 40 0 JKABHN CC(C)c1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)cc1 ZINC000257266185 570128415 /nfs/dbraw/zinc/12/84/15/570128415.db2.gz MBXLULRISKQMQM-VJTSUQJLSA-N 0 3 465.041 6.240 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257268767 570129282 /nfs/dbraw/zinc/12/92/82/570129282.db2.gz MNCKWMUMDMXWGD-HJNYFJLDSA-N 0 3 474.502 5.622 40 0 JKABHN COc1ccccc1-c1cccc(CN2C[C@@H](c3cc(F)cc(F)c3)[C@]3(C2)CCCCC(=O)N3)c1 ZINC000257269597 570129551 /nfs/dbraw/zinc/12/95/51/570129551.db2.gz MQPKMGAJQBIVEF-LITSAYRRSA-N 0 3 476.567 5.669 40 0 JKABHN Cc1ccn(CCCOc2ccc(CN3CCC[C@](O)(COc4ccc(C)cc4C)CC3)cc2)n1 ZINC000257276357 570131497 /nfs/dbraw/zinc/13/14/97/570131497.db2.gz NTIVGFDAJXQNGN-GDLZYMKVSA-N 0 3 477.649 5.073 40 0 JKABHN CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)N2)cc1 ZINC000257277009 570131690 /nfs/dbraw/zinc/13/16/90/570131690.db2.gz NWBPMUXKKYNBKO-YNJKOYDBSA-N 0 3 499.030 6.043 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257277577 570131917 /nfs/dbraw/zinc/13/19/17/570131917.db2.gz NYNDDFIBURMENK-HJNYFJLDSA-N 0 3 490.957 6.136 40 0 JKABHN CN1CCN(CC(=O)N(c2ccccc2)c2ccccc2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257287288 570134919 /nfs/dbraw/zinc/13/49/19/570134919.db2.gz PPHUOBPKQMZNMC-XMMPIXPASA-N 0 3 464.613 5.006 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)N[C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257294253 570136767 /nfs/dbraw/zinc/13/67/67/570136767.db2.gz QTGDCWZCORBFJN-BNQLSCBFSA-N 0 3 499.074 5.702 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)N[C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257294254 570136818 /nfs/dbraw/zinc/13/68/18/570136818.db2.gz QTGDCWZCORBFJN-VXLYETFRSA-N 0 3 499.074 5.702 40 0 JKABHN CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2cccc(C(F)(F)F)c2)N1 ZINC000257297377 570137607 /nfs/dbraw/zinc/13/76/07/570137607.db2.gz RGZJAKKMPAXUOV-BVSLBCMMSA-N 0 3 492.630 6.175 40 0 JKABHN OCCCN(Cc1ccc(OCc2ccccn2)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257303790 570139470 /nfs/dbraw/zinc/13/94/70/570139470.db2.gz SISWCLYLZBVOGI-AREMUKBSSA-N 0 3 495.623 5.014 40 0 JKABHN O=C(c1ccccc1CN1CCCC1)N1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1 ZINC000257307777 570140777 /nfs/dbraw/zinc/14/07/77/570140777.db2.gz TUBWENOMUQVJPF-XMMPIXPASA-N 0 3 457.593 5.427 40 0 JKABHN O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H](c2ccn(-c3ccccc3)n2)[C@H](c2cccc(F)c2)N1 ZINC000257309844 570141478 /nfs/dbraw/zinc/14/14/78/570141478.db2.gz UCPUHEXPFMGBJT-FAFZUEHYSA-N 0 3 484.619 5.283 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4CC[C@]3(C)C4(C)C)N[C@H]2c2ccc(Cl)cc2)n1 ZINC000257311823 570141991 /nfs/dbraw/zinc/14/19/91/570141991.db2.gz ULDZKKIYTBSRHN-ZPBVCUQASA-N 0 3 483.100 5.809 40 0 JKABHN Cc1ccc(C(=O)N2CCCC[C@H]3CN(Cc4ccccc4)C[C@H]32)cc1NCc1ccncc1 ZINC000257315604 570143247 /nfs/dbraw/zinc/14/32/47/570143247.db2.gz VCCWSUCSRIVORQ-XTEPFMGCSA-N 0 3 454.618 5.129 40 0 JKABHN CC(C)(C)c1csc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)n1 ZINC000257325460 570146141 /nfs/dbraw/zinc/14/61/41/570146141.db2.gz WSZVFQMIAYIFGP-LMNJBCLMSA-N 0 3 486.085 5.871 40 0 JKABHN O=C(COc1ccc(CN2CCCC2)cc1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257326655 570146579 /nfs/dbraw/zinc/14/65/79/570146579.db2.gz WYBWBTHBGDPKEB-VWLOTQADSA-N 0 3 477.008 5.135 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257327315 570146674 /nfs/dbraw/zinc/14/66/74/570146674.db2.gz XAXNXSRMWFIQDE-HSQYWUDLSA-N 0 3 458.940 5.395 40 0 JKABHN C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1 ZINC000409146505 570147164 /nfs/dbraw/zinc/14/71/64/570147164.db2.gz UMDLMXCDVMEIME-HSZRJFAPSA-N 0 3 489.619 5.988 40 0 JKABHN CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)cc2)N1 ZINC000257329017 570147263 /nfs/dbraw/zinc/14/72/63/570147263.db2.gz XIAZWWQYVVROMJ-HJNYFJLDSA-N 0 3 459.078 5.809 40 0 JKABHN CN1[C@@H]2CCC[C@@H]3N(C(=O)c4cc(-c5cccc(F)c5)no4)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257331419 570148020 /nfs/dbraw/zinc/14/80/20/570148020.db2.gz XSTYWLUNRRDDCM-RJOFQKBRSA-N 0 3 459.565 5.179 40 0 JKABHN O=C1O[C@]2(CN1Cc1ccccc1)CCCN(Cc1ccccc1OCc1ccccn1)CC2 ZINC000257336821 570149486 /nfs/dbraw/zinc/14/94/86/570149486.db2.gz YQEKAJHNETWEJO-MUUNZHRXSA-N 0 3 457.574 5.038 40 0 JKABHN Cc1cc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)ccc1Br ZINC000409183580 570160135 /nfs/dbraw/zinc/16/01/35/570160135.db2.gz CAYXLUGZAUXBRO-UHFFFAOYSA-N 0 3 477.446 6.465 40 0 JKABHN Cc1nc2c(n1CC1CC1)CN(C(=O)Nc1ccccc1F)CC21CCN(Cc2ccccc2)CC1 ZINC000306127601 570178048 /nfs/dbraw/zinc/17/80/48/570178048.db2.gz GDGXIUJVDVWXNL-UHFFFAOYSA-N 0 3 487.623 5.322 40 0 JKABHN CCn1c2ccccc2c2cc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)ccc21 ZINC000408576347 570205881 /nfs/dbraw/zinc/20/58/81/570205881.db2.gz SPSYEOQQLVFBEY-UHFFFAOYSA-N 0 3 459.593 6.625 40 0 JKABHN COc1ccc2c(c1)NC1(CCN(CCCC(=O)c3ccc(C(C)(C)C)cc3)CC1)c1cccn1-2 ZINC000057719409 195357962 /nfs/dbraw/zinc/35/79/62/195357962.db2.gz OEXLCXMKJYJMMP-UHFFFAOYSA-N 0 3 471.645 6.163 40 0 JKABHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ncoc1-c1ccccc1F ZINC000057728879 195358719 /nfs/dbraw/zinc/35/87/19/195358719.db2.gz JAVZZWQRIYSCJJ-UHFFFAOYSA-N 0 3 456.521 5.055 40 0 JKABHN Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCc3ccccc3Cl)n2)o1 ZINC000057773497 195359995 /nfs/dbraw/zinc/35/99/95/195359995.db2.gz CMSWLPNHBBEDRR-FCHUYYIVSA-N 0 3 474.992 5.320 40 0 JKABHN Cc1ccc([C@@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCc3ccccc3Cl)n2)o1 ZINC000057773497 195359998 /nfs/dbraw/zinc/35/99/98/195359998.db2.gz CMSWLPNHBBEDRR-FCHUYYIVSA-N 0 3 474.992 5.320 40 0 JKABHN CCN(CC)CCOC(=O)c1ccc2nc(NC(=O)c3ccc(Cl)cc3Cl)sc2c1 ZINC000006511893 520692580 /nfs/dbraw/zinc/69/25/80/520692580.db2.gz YIUJTWWGGKZNSS-UHFFFAOYSA-N 0 3 466.390 5.354 40 0 JKABHN CCOc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688431 520719756 /nfs/dbraw/zinc/71/97/56/520719756.db2.gz HJEMDDLKLAKEGA-GOSISDBHSA-N 0 3 454.792 5.349 40 0 JKABHN CCOc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688485 520720518 /nfs/dbraw/zinc/72/05/18/520720518.db2.gz LSJKIERVLXBRTR-QFIPXVFZSA-N 0 3 474.370 5.389 40 0 JKABHN CC1CCN(Cc2ccc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)CC1 ZINC000020454453 521022090 /nfs/dbraw/zinc/02/20/90/521022090.db2.gz SGIJYVFMCWWDSK-UHFFFAOYSA-N 0 3 468.641 6.699 40 0 JKABHN COc1cc(CNC[C@@H](O)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016195625 522458444 /nfs/dbraw/zinc/45/84/44/522458444.db2.gz MQOLSRKSMRGPLY-OAQYLSRUSA-N 0 3 466.792 6.058 40 0 JKABHN COc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000016195756 522462108 /nfs/dbraw/zinc/46/21/08/522462108.db2.gz AIRBCEREEFFJHP-NRFANRHFSA-N 0 3 476.798 5.513 40 0 JKABHN COc1cc(CNCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016195609 522468942 /nfs/dbraw/zinc/46/89/42/522468942.db2.gz RQFWTZXSVGAJEP-UHFFFAOYSA-N 0 3 481.217 6.633 40 0 JKABHN COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4CC4CCCCC4)n3)cn2)cc1 ZINC000049155195 523746589 /nfs/dbraw/zinc/74/65/89/523746589.db2.gz RTTBZNINVGZALZ-QFIPXVFZSA-N 0 3 461.566 5.110 40 0 biogenic,in-vitro JKABHN COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4CCCc4ccccc4)n3)cn2)cc1 ZINC000049155221 523747918 /nfs/dbraw/zinc/74/79/18/523747918.db2.gz BBPTVCJUWVRAAX-DEOSSOPVSA-N 0 3 483.572 5.162 40 0 biogenic,in-vitro JKABHN COc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2Cl)cc1OC ZINC000016227418 523974625 /nfs/dbraw/zinc/97/46/25/523974625.db2.gz JPGXSYSDOFJZKA-UHFFFAOYSA-N 0 3 490.825 6.031 40 0 JKABHN C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3)cc2)C1 ZINC000020456841 524093811 /nfs/dbraw/zinc/09/38/11/524093811.db2.gz MCYNKUWCMFMAIZ-IBGZPJMESA-N 0 3 481.593 5.111 40 0 JKABHN C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3)cc2)C1 ZINC000020456841 524093814 /nfs/dbraw/zinc/09/38/14/524093814.db2.gz MCYNKUWCMFMAIZ-IBGZPJMESA-N 0 3 481.593 5.111 40 0 JKABHN Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCC(C)CC3)cc2)cc1 ZINC000020450741 524303238 /nfs/dbraw/zinc/30/32/38/524303238.db2.gz FSSLFZYMOTZVHB-UHFFFAOYSA-N 0 3 491.657 5.588 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@@H]3C2=O)c(C)c1 ZINC000013776940 524929170 /nfs/dbraw/zinc/92/91/70/524929170.db2.gz HBQJJBSTVTVRNC-VABKMULXSA-N 0 3 477.358 5.117 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001353326 553956512 /nfs/dbraw/zinc/95/65/12/553956512.db2.gz AYGGCGZLFLCSDD-QFIPXVFZSA-N 0 3 452.986 5.008 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001371117 553961175 /nfs/dbraw/zinc/96/11/75/553961175.db2.gz XFHHYWCBESQXGC-QHCPKHFHSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001378294 553964952 /nfs/dbraw/zinc/96/49/52/553964952.db2.gz QZPHRQURPVBHEB-FQEVSTJZSA-N 0 3 452.986 5.008 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001378302 553965033 /nfs/dbraw/zinc/96/50/33/553965033.db2.gz RBBKKKBZLBBPOQ-QFIPXVFZSA-N 0 3 452.986 5.008 40 0 JKABHN C[C@H](CNc1nc(Nc2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1)N(C)C ZINC000001568008 553978415 /nfs/dbraw/zinc/97/84/15/553978415.db2.gz FCIRGSSWYMPRJB-MRVPVSSYSA-N 0 3 458.608 5.111 40 0 JKABHN COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1 ZINC000001718087 553984722 /nfs/dbraw/zinc/98/47/22/553984722.db2.gz TXMQEVSQDSNZNR-UHFFFAOYSA-N 0 3 455.598 6.300 40 0 JKABHN C[C@@H]1[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H](C)C1(O)Cc1ccccc1Cl ZINC000001818985 553992937 /nfs/dbraw/zinc/99/29/37/553992937.db2.gz DOEPBBBBSKBRKS-IALYRSQISA-N 0 3 474.859 7.278 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1Cl ZINC000002338736 554155331 /nfs/dbraw/zinc/15/53/31/554155331.db2.gz UEOMMGWREDPZEA-VSKRKVRLSA-N 0 3 497.776 5.462 40 0 JKABHN O[C@H](CNCCOc1ccccc1OCc1ccccc1)COc1cccc2[nH]c3ccccc3c21 ZINC000002540745 554233817 /nfs/dbraw/zinc/23/38/17/554233817.db2.gz BBRBNXRUKJWSHW-HSZRJFAPSA-N 0 3 482.580 5.308 40 0 in-vitro JKABHN O[C@@H](CNCCOc1ccccc1OCc1ccccc1)COc1cccc2[nH]c3ccccc3c21 ZINC000002540744 554233874 /nfs/dbraw/zinc/23/38/74/554233874.db2.gz BBRBNXRUKJWSHW-QHCPKHFHSA-N 0 3 482.580 5.308 40 0 in-vitro JKABHN CSc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)N2CCC(C)CC2)cc1 ZINC000002546409 554235023 /nfs/dbraw/zinc/23/50/23/554235023.db2.gz SDMSOVBQVRSOOV-VWLOTQADSA-N 0 3 464.700 7.160 40 0 JKABHN CSc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)N2CCCCC2)cc1 ZINC000002546403 554235059 /nfs/dbraw/zinc/23/50/59/554235059.db2.gz UKMRUHLDYQMDEM-DEOSSOPVSA-N 0 3 450.673 6.914 40 0 JKABHN CCOc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)N2CCC(C)CC2)cc1 ZINC000002546397 554235065 /nfs/dbraw/zinc/23/50/65/554235065.db2.gz SEODBAJZOYYCIR-AREMUKBSSA-N 0 3 462.659 6.837 40 0 JKABHN CC[C@@H](C)N1CN(c2ccccc2)C2(CCN(CCCSc3ccc(F)cc3)CC2)C1=O ZINC000003593346 554467144 /nfs/dbraw/zinc/46/71/44/554467144.db2.gz DVXOLMIHFBKPRK-OAQYLSRUSA-N 0 3 455.643 5.247 40 0 JKABHN C[C@H]1[C@@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@H](C)C1(O)Cc1ccccc1Cl ZINC000009046446 554870561 /nfs/dbraw/zinc/87/05/61/554870561.db2.gz DOEPBBBBSKBRKS-SEMUBUJISA-N 0 3 474.859 7.278 40 0 JKABHN Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)CC1 ZINC000009062940 554880472 /nfs/dbraw/zinc/88/04/72/554880472.db2.gz RTUXRUGWRBMHPP-UHFFFAOYSA-N 0 3 491.657 5.263 40 0 JKABHN Cc1ccc(CN2CCC(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2)cc1 ZINC000009063143 554880772 /nfs/dbraw/zinc/88/07/72/554880772.db2.gz ZDQSYDCNFUKTOK-QFIPXVFZSA-N 0 3 455.602 5.337 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)cc2)cc1C ZINC000009063611 554881392 /nfs/dbraw/zinc/88/13/92/554881392.db2.gz BFSORGRGFIHMCN-UHFFFAOYSA-N 0 3 495.620 5.094 40 0 JKABHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 ZINC000009192479 554965544 /nfs/dbraw/zinc/96/55/44/554965544.db2.gz PXSBOFFPANTTHJ-ZLNRFVROSA-N 0 3 467.352 5.607 40 0 JKABHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 ZINC000009192477 554965580 /nfs/dbraw/zinc/96/55/80/554965580.db2.gz PXSBOFFPANTTHJ-VJBWXMMDSA-N 0 3 467.352 5.607 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4c(F)cccc4Cl)[C@@H]3C2=O)c(C)c1 ZINC000009292212 555067382 /nfs/dbraw/zinc/06/73/82/555067382.db2.gz PINIHTSUYLLQKH-ZRBLBEILSA-N 0 3 450.897 5.147 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000009424001 555188359 /nfs/dbraw/zinc/18/83/59/555188359.db2.gz TUEBVZMUJOZKPU-BDTNDASRSA-N 0 3 453.325 5.353 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@@H]2C1=O ZINC000009424822 555189632 /nfs/dbraw/zinc/18/96/32/555189632.db2.gz CRYCDDDPTISSKT-BDTNDASRSA-N 0 3 453.325 5.353 40 0 JKABHN CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000009455045 555225720 /nfs/dbraw/zinc/22/57/20/555225720.db2.gz IEDYHFDKIHVILF-NXCFDTQHSA-N 0 3 456.542 5.307 40 0 JKABHN CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](Cc4ccccc4)[C@H]3C2=O)cc1 ZINC000009462882 555232138 /nfs/dbraw/zinc/23/21/38/555232138.db2.gz IPFLJDRUQGGQBC-PFBJBMPXSA-N 0 3 470.569 5.177 40 0 JKABHN CN1CCC(C(=O)Nc2ccccc2)(N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2)CC1 ZINC000009562447 555363116 /nfs/dbraw/zinc/36/31/16/555363116.db2.gz JBQLUNADGNPXNJ-UHFFFAOYSA-N 0 3 461.993 5.086 40 0 JKABHN Clc1cccc(-c2cc3nc4c(c(NC5CCN(Cc6ccccc6)CC5)n3n2)CCC4)c1 ZINC000013562662 555497316 /nfs/dbraw/zinc/49/73/16/555497316.db2.gz IWLHTGAYUDQZMG-UHFFFAOYSA-N 0 3 458.009 5.615 40 0 JKABHN CN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)c2cn(Cc3ccccc3)c3ccsc23)CC1 ZINC000013565079 555500932 /nfs/dbraw/zinc/50/09/32/555500932.db2.gz DTVGPLHMCRDJCG-UHFFFAOYSA-N 0 3 487.625 5.216 40 0 JKABHN C[C@@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)C1ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000013617548 555536993 /nfs/dbraw/zinc/53/69/93/555536993.db2.gz POFJLUIMNQZBLM-DPLHUUCSSA-N 0 3 453.325 5.435 40 0 JKABHN CCOc1cc([C@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)ccc1O ZINC000013777458 555617123 /nfs/dbraw/zinc/61/71/23/555617123.db2.gz LBUYNAOGDHTSOT-FUDKSRODSA-N 0 3 499.350 5.149 40 0 JKABHN CC(C)(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000013778230 555617410 /nfs/dbraw/zinc/61/74/10/555617410.db2.gz KSVSTAIYMSQLPT-HJOGWXRNSA-N 0 3 495.406 6.342 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C)cc4C)[C@H]3C2=O)cc1 ZINC000013806085 555623701 /nfs/dbraw/zinc/62/37/01/555623701.db2.gz YLBGUIGLMBCHGJ-ZNZIZOMTSA-N 0 3 456.542 5.143 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4c(F)cccc4Cl)[C@@H]3C2=O)c(C)c1 ZINC000013810994 555626484 /nfs/dbraw/zinc/62/64/84/555626484.db2.gz PINIHTSUYLLQKH-VABKMULXSA-N 0 3 450.897 5.147 40 0 JKABHN O=C(NCCSc1ccc(Cl)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000020239919 555734559 /nfs/dbraw/zinc/73/45/59/555734559.db2.gz GWFHRRFMVFQMMW-UHFFFAOYSA-N 0 3 479.089 6.317 40 0 JKABHN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000020239956 555734806 /nfs/dbraw/zinc/73/48/06/555734806.db2.gz FMIPUAJJAUXPBQ-UHFFFAOYSA-N 0 3 486.965 7.066 40 0 JKABHN O=C1C2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000011582386 555788159 /nfs/dbraw/zinc/78/81/59/555788159.db2.gz LFKSTPLPVXVNTB-HKBOAZHASA-N 0 3 473.743 5.698 40 0 JKABHN CCOc1cc(CNCc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022073653 555870315 /nfs/dbraw/zinc/87/03/15/555870315.db2.gz DHSOLJPQBXMTKR-UHFFFAOYSA-N 0 3 450.793 6.914 40 0 JKABHN CCOc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000022074181 555871026 /nfs/dbraw/zinc/87/10/26/555871026.db2.gz SLSLLRHUBLVKJK-KRWDZBQOSA-N 0 3 458.371 6.417 40 0 JKABHN CCOc1cc(CN[C@@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022074197 555871101 /nfs/dbraw/zinc/87/11/01/555871101.db2.gz UNSLPCUUPXODCX-INIZCTEOSA-N 0 3 464.820 7.475 40 0 JKABHN COc1ccc(CNCc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 ZINC000022076785 555871643 /nfs/dbraw/zinc/87/16/43/555871643.db2.gz SLCUULPKGRRRCX-UHFFFAOYSA-N 0 3 466.792 6.533 40 0 JKABHN CCOc1cc(CNCc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000022076753 555871692 /nfs/dbraw/zinc/87/16/92/555871692.db2.gz CMWKOIDWMMLTGC-UHFFFAOYSA-N 0 3 490.825 6.379 40 0 JKABHN Clc1ccc(COc2cccc(CNCCSc3nnnn3-c3ccccc3)c2)c(Cl)c1 ZINC000022107886 555874702 /nfs/dbraw/zinc/87/47/02/555874702.db2.gz GXSQWSPRHLTNNG-UHFFFAOYSA-N 0 3 486.428 5.430 40 0 JKABHN Clc1ccc(COc2ccc(CNCCSc3nnnn3-c3ccccc3)cc2)c(Cl)c1 ZINC000022107759 555874719 /nfs/dbraw/zinc/87/47/19/555874719.db2.gz JUSGQSLKKSSEKW-UHFFFAOYSA-N 0 3 486.428 5.430 40 0 JKABHN CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3)cc2)CC1 ZINC000022532973 555932764 /nfs/dbraw/zinc/93/27/64/555932764.db2.gz JYFQSHSWNZEWFT-UHFFFAOYSA-N 0 3 481.593 5.111 40 0 JKABHN CCc1ccc(N2C(=O)C3=C(C2=O)C(c2ccc(SC)cc2)Nc2ccccc2S3)cc1 ZINC000022565654 555935928 /nfs/dbraw/zinc/93/59/28/555935928.db2.gz MBAKAZQPSVOZFN-HSZRJFAPSA-N 0 3 458.608 6.057 40 0 JKABHN CCc1ccc(N2C(=O)C3=C(C2=O)C(c2ccc(SC)cc2)Nc2ccccc2S3)cc1 ZINC000022565649 555935999 /nfs/dbraw/zinc/93/59/99/555935999.db2.gz MBAKAZQPSVOZFN-QHCPKHFHSA-N 0 3 458.608 6.057 40 0 JKABHN O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cc(Cl)ccc1Cl ZINC000022820281 555954990 /nfs/dbraw/zinc/95/49/90/555954990.db2.gz UWRYNMFPDSUGQT-UHFFFAOYSA-N 0 3 499.467 5.442 40 0 JKABHN CN1CCN(CCCCN2c3ccccc3Sc3ccc(C(=O)c4ccccc4)cc32)CC1 ZINC000022859371 555962377 /nfs/dbraw/zinc/96/23/77/555962377.db2.gz YVRLVNJCHMOEHI-UHFFFAOYSA-N 0 3 457.643 5.548 40 0 JKABHN CCOc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCCN1CC ZINC000012635667 556094771 /nfs/dbraw/zinc/09/47/71/556094771.db2.gz BHNGUYDXUPDCOT-HSZRJFAPSA-N 0 3 492.689 5.227 40 0 JKABHN CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000012708912 556104135 /nfs/dbraw/zinc/10/41/35/556104135.db2.gz BMJVYXRJURWRDL-QFIPXVFZSA-N 0 3 483.012 5.099 40 0 JKABHN CCOc1cc(CNCCc2ccccc2F)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688583 556152134 /nfs/dbraw/zinc/15/21/34/556152134.db2.gz GRMWYYGAFHXKPR-UHFFFAOYSA-N 0 3 482.810 7.096 40 0 JKABHN CCOc1cc(CNCc2cccs2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688590 556152422 /nfs/dbraw/zinc/15/24/22/556152422.db2.gz LKXWVJWPTXAHDH-UHFFFAOYSA-N 0 3 456.822 6.976 40 0 JKABHN CCN1CCC[C@@H](Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc3ccc(Cl)cc32)C1 ZINC000016975554 556193915 /nfs/dbraw/zinc/19/39/15/556193915.db2.gz PQFAFWJBAOARNU-MRXNPFEDSA-N 0 3 450.801 6.230 40 0 JKABHN O=C([C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000028220660 556325575 /nfs/dbraw/zinc/32/55/75/556325575.db2.gz MDJLKVNWJIANTI-MHZLTWQESA-N 0 3 488.075 5.486 40 0 JKABHN CCN(CC)[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(Cl)cc1 ZINC000028296100 556330456 /nfs/dbraw/zinc/33/04/56/556330456.db2.gz SZLRKEHFVMUPHA-HXUWFJFHSA-N 0 3 476.802 5.570 40 0 JKABHN O=C(c1ccc(Oc2ccccc2)cc1)[C@H]([C@H](c1ccccc1)N1CCCCC1)N1CCCCC1 ZINC000019366127 556345665 /nfs/dbraw/zinc/34/56/65/556345665.db2.gz SXPCWCDTYMFJNW-KYJUHHDHSA-N 0 3 468.641 6.743 40 0 JKABHN Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN4CCN(c5ccccn5)CC4)C=C3C)o2)cc1 ZINC000030883165 556386698 /nfs/dbraw/zinc/38/66/98/556386698.db2.gz DSWSPJOWAXVTOY-QKDODKLFSA-N 0 3 485.676 5.659 40 0 biogenic,in-vitro JKABHN O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000059294436 569602529 /nfs/dbraw/zinc/60/25/29/569602529.db2.gz TXHLNUPCOCXOQY-FBMGVBCBSA-N 0 3 463.581 5.921 40 0 JKABHN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000059559275 569606937 /nfs/dbraw/zinc/60/69/37/569606937.db2.gz KYHDWMNCAMQADF-BMRADRMJSA-N 0 3 498.026 6.574 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1C ZINC000034759555 569657541 /nfs/dbraw/zinc/65/75/41/569657541.db2.gz WQTMRVXPDUQCJJ-ZRBLBEILSA-N 0 3 467.352 5.661 40 0 JKABHN COc1cc2c(cc1OCc1ccccc1)[C@H](/C=C/c1ccc(OCc3ccccc3)cc1)NCC2 ZINC000068602045 569691397 /nfs/dbraw/zinc/69/13/97/569691397.db2.gz WZYPFBYYMJGZOZ-OQDGBJHPSA-N 0 3 477.604 6.753 40 0 JKABHN COc1cc2c(cc1OCc1ccccc1)[C@@H](/C=C/c1ccc(OCc3ccccc3)cc1)NCC2 ZINC000068602050 569691430 /nfs/dbraw/zinc/69/14/30/569691430.db2.gz WZYPFBYYMJGZOZ-QZOFMVIASA-N 0 3 477.604 6.753 40 0 JKABHN CN(C)CCOc1ccc(/C(=C(/CCO)c2ccccc2)c2ccc(OCc3ccccc3)cc2)cc1 ZINC000077272980 569705294 /nfs/dbraw/zinc/70/52/94/569705294.db2.gz ALJYCSJIVUKHCL-ULIFNZDWSA-N 0 3 493.647 6.548 40 0 in-vitro JKABHN CN1CCCC[C@@H](n2cc(C(=O)c3ccccc3I)c3ccccc32)C1 ZINC000095705005 569728571 /nfs/dbraw/zinc/72/85/71/569728571.db2.gz GSXZMBIYSUZVEW-MRXNPFEDSA-N 0 3 458.343 5.134 40 0 in-vitro JKABHN COc1ccc2c(c1)[C@H](C(=O)N(c1ccc(CN(C)C)cc1)c1ccc(C(C)C)cc1)CCC2 ZINC000095862901 569729278 /nfs/dbraw/zinc/72/92/78/569729278.db2.gz GBIKTOXEKBODCF-MUUNZHRXSA-N 0 3 456.630 6.665 40 0 JKABHN CN(C)[C@H]1CCN(C(=O)c2cc(-c3csc(-c4cccc(Cl)c4)n3)n3ccccc23)C1 ZINC000096154886 569736621 /nfs/dbraw/zinc/73/66/21/569736621.db2.gz ASXRKCYUVXULTE-SFHVURJKSA-N 0 3 450.995 5.159 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 ZINC000096787038 569743007 /nfs/dbraw/zinc/74/30/07/569743007.db2.gz DRCQQQVMZQACSR-FKBYEOEOSA-N 0 3 453.325 5.353 40 0 JKABHN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@]32C)cc1 ZINC000036037780 569752313 /nfs/dbraw/zinc/75/23/13/569752313.db2.gz CLMOVBXGSYWPNR-RQTOMXEWSA-N 0 3 483.351 5.443 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1C ZINC000100893580 569774463 /nfs/dbraw/zinc/77/44/63/569774463.db2.gz VKVKBVQYPQPHFH-VJBWXMMDSA-N 0 3 477.358 5.117 40 0 JKABHN CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000101038628 569780298 /nfs/dbraw/zinc/78/02/98/569780298.db2.gz IEDYHFDKIHVILF-CYXNTTPDSA-N 0 3 456.542 5.307 40 0 JKABHN CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000101057122 569780674 /nfs/dbraw/zinc/78/06/74/569780674.db2.gz NVTAQODLHBKFID-VXNXHJTFSA-N 0 3 497.378 5.833 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 ZINC000101057122 569780675 /nfs/dbraw/zinc/78/06/75/569780675.db2.gz NVTAQODLHBKFID-VXNXHJTFSA-N 0 3 497.378 5.833 40 0 JKABHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 ZINC000101096633 569782484 /nfs/dbraw/zinc/78/24/84/569782484.db2.gz PXSBOFFPANTTHJ-ZRBLBEILSA-N 0 3 467.352 5.607 40 0 JKABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000101132387 569784009 /nfs/dbraw/zinc/78/40/09/569784009.db2.gz PCHRNFDRVIKOHO-FSSWDIPSSA-N 0 3 453.325 5.353 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)c(C)c1 ZINC000101138654 569784319 /nfs/dbraw/zinc/78/43/19/569784319.db2.gz VFGVPJFOWZWFSG-ZNZIZOMTSA-N 0 3 454.570 5.652 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1C ZINC000101160637 569785138 /nfs/dbraw/zinc/78/51/38/569785138.db2.gz WQTMRVXPDUQCJJ-ZLNRFVROSA-N 0 3 467.352 5.661 40 0 JKABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C1=O ZINC000101187940 569786435 /nfs/dbraw/zinc/78/64/35/569786435.db2.gz CICFCRFDQMHNBT-VJBWXMMDSA-N 0 3 498.457 5.035 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(SC)cc4)[C@@H]3C2=O)cc1 ZINC000101187452 569786457 /nfs/dbraw/zinc/78/64/57/569786457.db2.gz MBIOULGFXPJTOP-GVAUOCQISA-N 0 3 474.582 5.248 40 0 JKABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC(F)(F)F)cc4)[C@@H]3C2=O)cc1 ZINC000101200694 569786948 /nfs/dbraw/zinc/78/69/48/569786948.db2.gz CPVCJMVMLUVMEX-ZRBLBEILSA-N 0 3 498.457 5.035 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3F)[C@@H]2C(=O)N1c1cccc(-c2ccccc2)c1 ZINC000101220419 569787295 /nfs/dbraw/zinc/78/72/95/569787295.db2.gz CMEDXUQINCEJCE-QKDODKLFSA-N 0 3 464.496 5.544 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4c(F)cccc4Cl)[C@H]3C2=O)c(C)c1 ZINC000101236662 569787760 /nfs/dbraw/zinc/78/77/60/569787760.db2.gz PINIHTSUYLLQKH-VJBWXMMDSA-N 0 3 450.897 5.147 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 ZINC000101248353 569788052 /nfs/dbraw/zinc/78/80/52/569788052.db2.gz HVEBVCCBSCCNLB-SMIHKQSGSA-N 0 3 496.485 5.545 40 0 JKABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 ZINC000101252832 569788169 /nfs/dbraw/zinc/78/81/69/569788169.db2.gz DLMAWDOBBYYXGS-ZRBLBEILSA-N 0 3 482.458 5.155 40 0 JKABHN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000038550311 569804895 /nfs/dbraw/zinc/80/48/95/569804895.db2.gz ZRQKIWOCYULNCN-IRGTZXILSA-N 0 3 455.683 5.942 40 0 JKABHN Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000039762908 569811612 /nfs/dbraw/zinc/81/16/12/569811612.db2.gz JISHFWXEENVTFB-UHFFFAOYSA-N 0 3 495.620 5.094 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H]([C@@]4(CC)CCC(CC)=CO4)[C@@H]3C2=O)cc1 ZINC000102724777 569817772 /nfs/dbraw/zinc/81/77/72/569817772.db2.gz QJZAAVNLNNRBFQ-GFQWBHFJSA-N 0 3 490.600 5.407 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102730415 569818136 /nfs/dbraw/zinc/81/81/36/569818136.db2.gz MQPPHYGHLMXTPS-VJBWXMMDSA-N 0 3 490.346 5.593 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102732028 569818308 /nfs/dbraw/zinc/81/83/08/569818308.db2.gz DXAKBAZQJKEEPE-HKBOAZHASA-N 0 3 483.749 5.154 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000102736740 569818622 /nfs/dbraw/zinc/81/86/22/569818622.db2.gz XHYRUJWPXZAJNZ-HKBOAZHASA-N 0 3 457.288 5.184 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102735145 569818708 /nfs/dbraw/zinc/81/87/08/569818708.db2.gz UWLGEGGSZYIQSL-HKBOAZHASA-N 0 3 473.743 5.698 40 0 JKABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000102757144 569821527 /nfs/dbraw/zinc/82/15/27/569821527.db2.gz LWODHHPUMNDSQK-FDFHNCONSA-N 0 3 453.325 5.353 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1cccc(F)c1 ZINC000102765031 569822822 /nfs/dbraw/zinc/82/28/22/569822822.db2.gz BTMFSNWJQHGSAJ-NJYVYQBISA-N 0 3 457.288 5.184 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(F)c(F)c3)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000102766905 569823094 /nfs/dbraw/zinc/82/30/94/569823094.db2.gz XFWGDLZHPZWKHE-SDHSZQHLSA-N 0 3 456.448 5.169 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(F)c(F)c3)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000102766909 569823110 /nfs/dbraw/zinc/82/31/10/569823110.db2.gz XFWGDLZHPZWKHE-DSITVLBTSA-N 0 3 456.448 5.169 40 0 JKABHN CC1(C)O[C@]2(CC[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)CN1C(=O)CSC1=NCCN1 ZINC000118913474 569862911 /nfs/dbraw/zinc/86/29/11/569862911.db2.gz FJIROWAKFHDSJC-UATKSZQQSA-N 0 3 487.754 5.445 40 0 JKABHN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918150 569863307 /nfs/dbraw/zinc/86/33/07/569863307.db2.gz CYXPZJSOSYXEMC-CMNOPBGJSA-N 0 3 455.683 5.942 40 0 JKABHN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@]12C)NCCCS5 ZINC000118936242 569864156 /nfs/dbraw/zinc/86/41/56/569864156.db2.gz AYEFUMBGNDUPHC-AXBXCNGTSA-N 0 3 459.828 8.531 40 0 JKABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000135927305 569864473 /nfs/dbraw/zinc/86/44/73/569864473.db2.gz OTRMFXSWOBENJI-FDFHNCONSA-N 0 3 486.877 5.718 40 0 JKABHN Nc1c2cc3c(nc2sc1C(=O)NC1CCN(Cc2ccccc2)CC1)CC[C@@H](c1ccccc1)C3 ZINC000165535169 569868025 /nfs/dbraw/zinc/86/80/25/569868025.db2.gz LESODNJSIBTTNE-JOCHJYFZSA-N 0 3 496.680 5.545 40 0 JKABHN CC[C@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OC)c(C)c1 ZINC000222946405 569895162 /nfs/dbraw/zinc/89/51/62/569895162.db2.gz SEHJMFCVZNHGOG-LJAQVGFWSA-N 0 3 470.657 6.339 40 0 JKABHN CC[C@@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OC)c(C)c1 ZINC000222946349 569895208 /nfs/dbraw/zinc/89/52/08/569895208.db2.gz SEHJMFCVZNHGOG-GDLZYMKVSA-N 0 3 470.657 6.339 40 0 JKABHN C[C@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCCC2 ZINC000222981943 569896050 /nfs/dbraw/zinc/89/60/50/569896050.db2.gz HHSPJBBWBJXXGS-DEOSSOPVSA-N 0 3 466.669 6.511 40 0 JKABHN CCc1ccc(CC)c(CNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 ZINC000223087911 569899060 /nfs/dbraw/zinc/89/90/60/569899060.db2.gz ZZLXBNIIROLXHT-UHFFFAOYSA-N 0 3 454.658 6.196 40 0 JKABHN COc1cc(C)c([C@@H](C)NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1C(C)C ZINC000223269378 569905524 /nfs/dbraw/zinc/90/55/24/569905524.db2.gz UXDPZKWKJVNVEN-JOCHJYFZSA-N 0 3 456.630 6.176 40 0 JKABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000223282794 569906046 /nfs/dbraw/zinc/90/60/46/569906046.db2.gz GFKJSOXOYPNAJE-NHCUHLMSSA-N 0 3 459.040 5.013 40 0 JKABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000223285492 569906159 /nfs/dbraw/zinc/90/61/59/569906159.db2.gz GXHKIEVOAJHTIY-LEWJYISDSA-N 0 3 461.418 5.183 40 0 JKABHN COc1cc(C)c([C@@H](C)NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1C(C)C ZINC000223356147 569908461 /nfs/dbraw/zinc/90/84/61/569908461.db2.gz AZOXQPNVZQQPRW-RUZDIDTESA-N 0 3 498.711 7.073 40 0 JKABHN CC(C)c1ccccc1OCCNC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000223798686 569923686 /nfs/dbraw/zinc/92/36/86/569923686.db2.gz PAGIJTOBGQDMRO-UHFFFAOYSA-N 0 3 470.657 6.074 40 0 JKABHN CCN(CC)[C@H](CNC(=O)c1cc(-c2ccc(OCC(C)C)cc2)on1)c1ccc(Cl)cc1 ZINC000223809917 569924039 /nfs/dbraw/zinc/92/40/39/569924039.db2.gz QMZMUZGMWYLKSB-XMMPIXPASA-N 0 3 470.013 5.843 40 0 JKABHN C[C@@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(S(C)(=O)=O)cc1 ZINC000223876554 569925934 /nfs/dbraw/zinc/92/59/34/569925934.db2.gz MSZRYRABROLKJL-JOCHJYFZSA-N 0 3 490.669 5.036 40 0 JKABHN Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1NC(=O)C(C)C ZINC000224082242 569932683 /nfs/dbraw/zinc/93/26/83/569932683.db2.gz VEDMSCPKVBTPKP-UIOOFZCWSA-N 0 3 496.640 5.347 40 0 JKABHN O=C(NCc1ccccc1CN1CCCCC1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000224806433 569958384 /nfs/dbraw/zinc/95/83/84/569958384.db2.gz IJDLOLUZAWTVEC-UHFFFAOYSA-N 0 3 465.062 6.548 40 0 JKABHN O=C(NCc1ccccc1CN1CCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000224807153 569958450 /nfs/dbraw/zinc/95/84/50/569958450.db2.gz QEVNNYRKTVUTIN-SSEXGKCCSA-N 0 3 499.680 5.377 40 0 JKABHN CC(C)c1ccc(OCC(=O)NCc2ccccc2CN2CCCCC2)c(Br)c1 ZINC000224830924 569959496 /nfs/dbraw/zinc/95/94/96/569959496.db2.gz MAXCNSQBAOCNKX-UHFFFAOYSA-N 0 3 459.428 5.254 40 0 JKABHN CC(C)(C)c1ccc(OCC(=O)NCc2ccccc2CN2CCCCC2)c(Br)c1 ZINC000224830993 569959484 /nfs/dbraw/zinc/95/94/84/569959484.db2.gz WSTCMEOUBFFIEA-UHFFFAOYSA-N 0 3 473.455 5.428 40 0 JKABHN O=C(NCc1ccccc1CN1CCCCC1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000224839688 569959777 /nfs/dbraw/zinc/95/97/77/569959777.db2.gz MHIINGRECFNFRP-UHFFFAOYSA-N 0 3 474.476 5.508 40 0 JKABHN O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000224886664 569961904 /nfs/dbraw/zinc/96/19/04/569961904.db2.gz ZWUKEDPMLGVDPK-UHFFFAOYSA-N 0 3 468.519 6.292 40 0 JKABHN Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1Br ZINC000224921660 569963476 /nfs/dbraw/zinc/96/34/76/569963476.db2.gz DKVWMGLZEXSQOZ-PKTZIBPZSA-N 0 3 490.430 5.515 40 0 JKABHN CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1C ZINC000225151426 569978253 /nfs/dbraw/zinc/97/82/53/569978253.db2.gz ZRXHRAMHTFNVHU-UIOOFZCWSA-N 0 3 482.613 5.101 40 0 JKABHN Cc1cc(NCCNC(=S)Nc2cccnc2Sc2ccc(Cl)cc2)c2ccccc2n1 ZINC000225222576 569983538 /nfs/dbraw/zinc/98/35/38/569983538.db2.gz WXBIAINDZPQPMC-UHFFFAOYSA-N 0 3 480.062 6.141 40 0 JKABHN O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCC1 ZINC000225528887 570002774 /nfs/dbraw/zinc/00/27/74/570002774.db2.gz CRYDYAUCJBWKFK-UHFFFAOYSA-N 0 3 461.433 6.309 40 0 JKABHN CCSc1nnc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)s1 ZINC000225539996 570003887 /nfs/dbraw/zinc/00/38/87/570003887.db2.gz TWEHHYPTPLTDAR-UHFFFAOYSA-N 0 3 452.649 5.357 40 0 JKABHN CC1CCN(CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCCC3)cc2)CC1 ZINC000225556293 570005490 /nfs/dbraw/zinc/00/54/90/570005490.db2.gz RBIWOQCGIPXBNC-UHFFFAOYSA-N 0 3 489.487 6.945 40 0 JKABHN COc1ccc(C2(C(=O)Nc3ccc(OCCN4CCC(C)CC4)cc3)CCCCC2)cc1 ZINC000225558905 570005654 /nfs/dbraw/zinc/00/56/54/570005654.db2.gz MNNCNERQDXILLH-UHFFFAOYSA-N 0 3 450.623 5.647 40 0 JKABHN CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCN3CCc4ccccc4C3)c2)cc1 ZINC000225743748 570019264 /nfs/dbraw/zinc/01/92/64/570019264.db2.gz QGUGDKUQBWKTFC-UHFFFAOYSA-N 0 3 485.697 5.950 40 0 JKABHN Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCc3ccccc3Cl)n2)o1 ZINC000247883158 570070548 /nfs/dbraw/zinc/07/05/48/570070548.db2.gz CMSWLPNHBBEDRR-FGZHOGPDSA-N 0 3 474.992 5.732 40 0 JKABHN Cc1ccc([C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCc3ccccc3Cl)n2)o1 ZINC000247883158 570070550 /nfs/dbraw/zinc/07/05/50/570070550.db2.gz CMSWLPNHBBEDRR-FGZHOGPDSA-N 0 3 474.992 5.732 40 0 JKABHN CCOC(=O)C1=C(C)NC(SCc2c(C)cc(C)cc2C)=N[C@@H]1c1cccc(Br)c1 ZINC000408986703 570092578 /nfs/dbraw/zinc/09/25/78/570092578.db2.gz DBGKIEDVXFSASJ-JOCHJYFZSA-N 0 3 487.463 6.145 40 0 JKABHN Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3ccc4[nH]ccc4c3)C2)ccc1Cl ZINC000257205664 570109621 /nfs/dbraw/zinc/10/96/21/570109621.db2.gz BABKDYKQIOWSBK-MUUNZHRXSA-N 0 3 496.051 5.040 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)N[C@H]2c2ccc(Cl)cc2)n1 ZINC000257205996 570109740 /nfs/dbraw/zinc/10/97/40/570109740.db2.gz BBKPKQUMDQHXPQ-BVSLBCMMSA-N 0 3 490.957 6.136 40 0 JKABHN CN(C)CCOc1cccc(C(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)c1 ZINC000257206360 570109845 /nfs/dbraw/zinc/10/98/45/570109845.db2.gz BDAKAWXLTKUJQW-HSZRJFAPSA-N 0 3 486.538 5.403 40 0 JKABHN O=C1CCC[C@]2(CN(Cc3cccc(-c4ccccc4F)c3)C[C@H]2c2ccc(F)c(F)c2)N1 ZINC000257212118 570111702 /nfs/dbraw/zinc/11/17/02/570111702.db2.gz CCAILEJVFIQFCQ-WXVAWEFUSA-N 0 3 450.504 5.409 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccc(OC(F)F)cc3)N[C@H]2c2ccc(Cl)cc2)n1 ZINC000257213919 570112138 /nfs/dbraw/zinc/11/21/38/570112138.db2.gz CJSBXDPFGAHHBQ-BVSLBCMMSA-N 0 3 488.966 5.718 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N[C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257220115 570114158 /nfs/dbraw/zinc/11/41/58/570114158.db2.gz DJPIARIOSOZDEJ-WTNAPCKOSA-N 0 3 475.395 5.910 40 0 JKABHN CN1CCC(Cc2ccccc2F)(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)CC1 ZINC000257226705 570116183 /nfs/dbraw/zinc/11/61/83/570116183.db2.gz FLTWXFKWKSXIDD-UHFFFAOYSA-N 0 3 459.609 5.110 40 0 JKABHN CCc1nccn1CCOc1cccc(CN2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)c1 ZINC000257229041 570116744 /nfs/dbraw/zinc/11/67/44/570116744.db2.gz FWLZEGWVOCQJHD-NDEPHWFRSA-N 0 3 498.067 5.201 40 0 JKABHN CC(=O)n1cc(CN2CC[C@@H](c3c4ccccc4sc3C(=O)NC(C)C)C2)c2ccccc21 ZINC000257234650 570118444 /nfs/dbraw/zinc/11/84/44/570118444.db2.gz GUNINICQUYGEAX-LJQANCHMSA-N 0 3 459.615 5.644 40 0 JKABHN Cc1cc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)s1 ZINC000257240662 570120417 /nfs/dbraw/zinc/12/04/17/570120417.db2.gz HUNWZSFIHPAADK-SANMLTNESA-N 0 3 491.097 5.237 40 0 JKABHN COC1(COc2ccc(C)cc2C)CCN(Cc2cccc(OCCCn3ccnc3)c2)CC1 ZINC000257242616 570120882 /nfs/dbraw/zinc/12/08/82/570120882.db2.gz IDIOEKPDWYUSNJ-UHFFFAOYSA-N 0 3 463.622 5.029 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)NC3CCC(C)(C)CC3)N[C@H]2c2ccc(Cl)cc2)n1 ZINC000257245602 570121772 /nfs/dbraw/zinc/12/17/72/570121772.db2.gz IQGYALYYICRJJN-PMVMPFDFSA-N 0 3 457.062 5.563 40 0 JKABHN Cc1cc(OC[C@@]2(O)CCCN(Cc3cccc(OCCCn4ccnc4)c3)C2)cc(C)c1Cl ZINC000257246652 570122030 /nfs/dbraw/zinc/12/20/30/570122030.db2.gz IVCZCYCUQNEOTO-HHHXNRCGSA-N 0 3 484.040 5.028 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257262343 570127061 /nfs/dbraw/zinc/12/70/61/570127061.db2.gz LLAUAMKYOHBYIF-HJNYFJLDSA-N 0 3 474.502 5.622 40 0 JKABHN O=C(c1ccc(OCCN2CCCC2)cc1)N1CCC[C@@H]1c1cncc(Cc2cccc(Cl)c2)n1 ZINC000257266640 570128514 /nfs/dbraw/zinc/12/85/14/570128514.db2.gz MDVPNFLNNICYIC-HHHXNRCGSA-N 0 3 491.035 5.173 40 0 JKABHN CN1C(=O)CCCC[C@]12CN(Cc1ccccc1OCc1cccnc1)C[C@H]2c1ccccc1 ZINC000257266532 570128605 /nfs/dbraw/zinc/12/86/05/570128605.db2.gz MDKAIRDCWZHOBH-LITSAYRRSA-N 0 3 455.602 5.031 40 0 JKABHN CC(C)c1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(C(F)(F)F)cc3)N2)c1 ZINC000257272137 570130339 /nfs/dbraw/zinc/13/03/39/570130339.db2.gz NBFJKGMATDSQJQ-VJTSUQJLSA-N 0 3 498.593 6.606 40 0 JKABHN CC(C)c1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(C(F)(F)F)cc3)N2)c1 ZINC000257272136 570130366 /nfs/dbraw/zinc/13/03/66/570130366.db2.gz NBFJKGMATDSQJQ-HVCNVCAESA-N 0 3 498.593 6.606 40 0 JKABHN COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCCn3ccc(C)n3)cc2)CC1 ZINC000257274271 570130889 /nfs/dbraw/zinc/13/08/89/570130889.db2.gz NKGUQWFCZOWJFC-UHFFFAOYSA-N 0 3 477.649 5.337 40 0 JKABHN Cc1cc(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c(C)n1C ZINC000257277167 570131796 /nfs/dbraw/zinc/13/17/96/570131796.db2.gz NWSRGTHAYIOJAG-UHFFFAOYSA-N 0 3 473.661 5.352 40 0 JKABHN COc1ccccc1-c1cccc(CN2C[C@@H](c3ccc(F)c(F)c3)[C@]3(C2)CCCC(=O)N3)c1 ZINC000257278617 570132312 /nfs/dbraw/zinc/13/23/12/570132312.db2.gz OCYFBPVQCYXDCH-NEKDWFFYSA-N 0 3 462.540 5.279 40 0 JKABHN COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2Cc2cccc(OCc3cccnc3)c2)cc1 ZINC000257283535 570133707 /nfs/dbraw/zinc/13/37/07/570133707.db2.gz OYTFBHOMGMLZLI-YCVJPRETSA-N 0 3 471.601 5.044 40 0 JKABHN CC(C)(C)C1CCN(C(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)CC1 ZINC000257288974 570135238 /nfs/dbraw/zinc/13/52/38/570135238.db2.gz PWMABXUGFILLLV-XWGVYQGASA-N 0 3 471.089 5.763 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257289138 570135249 /nfs/dbraw/zinc/13/52/49/570135249.db2.gz PXDKNHMLISVZKA-HJNYFJLDSA-N 0 3 490.957 6.136 40 0 JKABHN O=C(c1cccc(OCCN2CCCC2)c1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257291043 570135877 /nfs/dbraw/zinc/13/58/77/570135877.db2.gz QFILMSQUKRSFHD-RUZDIDTESA-N 0 3 477.008 5.249 40 0 JKABHN CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000257294424 570136792 /nfs/dbraw/zinc/13/67/92/570136792.db2.gz QUBJRERSTPRJSK-HJNYFJLDSA-N 0 3 492.630 6.175 40 0 JKABHN COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)c3ccccc3CN3CCCCC3)n2)c1 ZINC000257296201 570137289 /nfs/dbraw/zinc/13/72/89/570137289.db2.gz RBROVDPMPLQCSL-SANMLTNESA-N 0 3 456.590 5.115 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)NC3CCC(C)(C)CC3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257299880 570138356 /nfs/dbraw/zinc/13/83/56/570138356.db2.gz RSASOXPAKDNWBC-PUHATCMVSA-N 0 3 490.614 5.929 40 0 JKABHN CN(C)Cc1ccc(C(=O)N2CCC[C@@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)cc1 ZINC000257306885 570140357 /nfs/dbraw/zinc/14/03/57/570140357.db2.gz SWLJINUMQWUJOD-JOCHJYFZSA-N 0 3 467.535 5.849 40 0 JKABHN O=C(c1ccccc1CN1CCCC1)N1CCC2(CO[C@@H](Cc3ccccc3Cl)C2)CC1 ZINC000257310933 570141727 /nfs/dbraw/zinc/14/17/27/570141727.db2.gz UHFYYHXDVVUUFG-QHCPKHFHSA-N 0 3 453.026 5.190 40 0 JKABHN CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC(Cc3cccc4cccnc43)CC2)CC1 ZINC000257312081 570142206 /nfs/dbraw/zinc/14/22/06/570142206.db2.gz UMKKXGAWGFVOKY-UHFFFAOYSA-N 0 3 459.609 5.110 40 0 JKABHN CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2ccc3[nH]ccc3c2)CC1 ZINC000257316132 570143353 /nfs/dbraw/zinc/14/33/53/570143353.db2.gz VEHMBBKFVKXBEO-UHFFFAOYSA-N 0 3 481.640 5.878 40 0 JKABHN COc1ccc(-c2ccc(CN3C[C@@H](c4ccc(F)c(F)c4)[C@]4(C3)CCCC(=O)N4)cc2)cc1 ZINC000257317923 570143908 /nfs/dbraw/zinc/14/39/08/570143908.db2.gz VLSTUCFSPNJQIN-RBJSKKJNSA-N 0 3 462.540 5.279 40 0 JKABHN Cc1cc(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c(C)s1 ZINC000257322413 570145282 /nfs/dbraw/zinc/14/52/82/570145282.db2.gz WFWHDSRJZBOPTA-UHFFFAOYSA-N 0 3 476.686 6.075 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)N[C@H]2c2ccc(Cl)cc2)n1 ZINC000257323495 570145477 /nfs/dbraw/zinc/14/54/77/570145477.db2.gz WKLJVIBBPXFTLW-MANSIMKOSA-N 0 3 481.084 5.563 40 0 JKABHN CC(C)(C)c1csc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)n1 ZINC000257325459 570146113 /nfs/dbraw/zinc/14/61/13/570146113.db2.gz WSZVFQMIAYIFGP-CUWPLCDZSA-N 0 3 486.085 5.871 40 0 JKABHN COc1ccccc1-c1ccccc1CN1CCC2(C[C@@H](Cc3ccccc3)N(C)C2=O)CC1 ZINC000257335667 570149102 /nfs/dbraw/zinc/14/91/02/570149102.db2.gz YLIKTPXWSALXLC-RUZDIDTESA-N 0 3 454.614 5.418 40 0 JKABHN COc1ccccc1-c1ccccc1CN1CCC2(C[C@H](Cc3ccccc3)N(C)C2=O)CC1 ZINC000257335668 570149105 /nfs/dbraw/zinc/14/91/05/570149105.db2.gz YLIKTPXWSALXLC-VWLOTQADSA-N 0 3 454.614 5.418 40 0 JKABHN Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3ccc4cc[nH]c4c3)C2)ccc1Cl ZINC000257344256 570151740 /nfs/dbraw/zinc/15/17/40/570151740.db2.gz ZWIBRIFINVEFOY-NDEPHWFRSA-N 0 3 496.051 5.040 40 0 JKABHN O=C(NCCSCc1cccc(Cl)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000409185753 570160556 /nfs/dbraw/zinc/16/05/56/570160556.db2.gz PNWFBYVZAFQCPV-UHFFFAOYSA-N 0 3 493.116 6.458 40 0 JKABHN CN(C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328966228 570179685 /nfs/dbraw/zinc/17/96/85/570179685.db2.gz CJIIZNPHJYIZNV-UHFFFAOYSA-N 0 3 485.432 5.778 40 0 JKABHN CCc1ccc(NC(=O)CC2C(=O)N(CCc3c[nH]c4ccccc34)c3nc4ccccc4n32)cc1 ZINC000021005861 195266419 /nfs/dbraw/zinc/26/64/19/195266419.db2.gz KDYOZIBQRWYDKX-AREMUKBSSA-N 0 3 477.568 5.239 40 0 JKABHN Cc1cc(C)c2[nH]c(=O)c(CNc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)cc2c1 ZINC000057712622 195358084 /nfs/dbraw/zinc/35/80/84/195358084.db2.gz PQXIQSIQZVOVAR-UHFFFAOYSA-N 0 3 452.602 5.079 40 0 JKABHN COc1ccc(-c2ccc(CN3CC[C@H](c4cc5nc(C)cc(C(F)(F)F)n5n4)C3)o2)cc1 ZINC000057774777 195360225 /nfs/dbraw/zinc/36/02/25/195360225.db2.gz BHFQJOFWZKBOIA-KRWDZBQOSA-N 0 3 456.468 5.315 40 0 JKABHN COc1ccc(-c2ccc(CN3CC[C@@H](c4cc5nc(C)cc(C(F)(F)F)n5n4)C3)o2)cc1 ZINC000057774771 195360360 /nfs/dbraw/zinc/36/03/60/195360360.db2.gz BHFQJOFWZKBOIA-QGZVFWFLSA-N 0 3 456.468 5.315 40 0 JKABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000102864376 130336029 /nfs/dbraw/zinc/33/60/29/130336029.db2.gz OTRMFXSWOBENJI-BHIFYINESA-N 0 3 486.877 5.718 40 0 JKABHN CC(C)C[C@@H]1N[C@H](C(=O)NCc2ccccc2)Cc2cn(Cc3cccnc3)c3cccc1c23 ZINC000049171574 519280550 /nfs/dbraw/zinc/28/05/50/519280550.db2.gz WVVMDRHYGOOTNP-UIOOFZCWSA-N 0 3 452.602 5.003 40 0 biogenic,in-vitro JKABHN CCOc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000016688714 520719227 /nfs/dbraw/zinc/71/92/27/520719227.db2.gz KRYDNCXBOXJGBS-QFIPXVFZSA-N 0 3 474.370 5.389 40 0 JKABHN CC[NH+](CC)Cc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 ZINC000044904384 520753837 /nfs/dbraw/zinc/75/38/37/520753837.db2.gz NAQBJKDJSUMFKI-UHFFFAOYSA-N 0 3 486.037 5.543 40 0 JKABHN CC1CCN(Cc2ccc(C(=O)NCCSCc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000044786521 521021858 /nfs/dbraw/zinc/02/18/58/521021858.db2.gz KAXDSVVDDDQWSN-UHFFFAOYSA-N 0 3 451.463 5.889 40 0 JKABHN COc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016195592 522458107 /nfs/dbraw/zinc/45/81/07/522458107.db2.gz IUWHBGNCVWMRFS-INIZCTEOSA-N 0 3 475.210 5.612 40 0 JKABHN COc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016195594 522461927 /nfs/dbraw/zinc/46/19/27/522461927.db2.gz IUWHBGNCVWMRFS-MRXNPFEDSA-N 0 3 475.210 5.612 40 0 JKABHN COc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2Cl)cc1 ZINC000016216621 523974898 /nfs/dbraw/zinc/97/48/98/523974898.db2.gz UQGBCROADDCIIH-UHFFFAOYSA-N 0 3 460.799 6.022 40 0 JKABHN COc1ccc(CCNCc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1OC ZINC000016227414 523975419 /nfs/dbraw/zinc/97/54/19/523975419.db2.gz BQWUQJZAOOZVFF-UHFFFAOYSA-N 0 3 480.819 6.575 40 0 JKABHN CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3cnc4ccccc4c3)C2)cc1 ZINC000020503247 525947370 /nfs/dbraw/zinc/94/73/70/525947370.db2.gz URHCFEXFAXIDFF-NZQKXSOJSA-N 0 3 453.611 5.405 40 0 biogenic,in-vitro JKABHN Fc1ccccc1CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000016449526 526408045 /nfs/dbraw/zinc/40/80/45/526408045.db2.gz JRJHCXSHKYEGKJ-UHFFFAOYSA-N 0 3 483.208 6.806 40 0 JKABHN COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C ZINC000000600564 553711428 /nfs/dbraw/zinc/71/14/28/553711428.db2.gz JRNUKVFYILMMLX-UHFFFAOYSA-N 0 3 486.572 5.222 40 0 in-vitro JKABHN CCC12C(=O)C(CC)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(c3ccc(OC)cc3)C(=O)C12 ZINC000000825740 553788165 /nfs/dbraw/zinc/78/81/65/553788165.db2.gz ZFKLYIBAZVXTHY-VJNGENPBSA-N 0 3 491.587 5.801 40 0 JKABHN CCOc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccco2)N2CCC(C)CC2)cc1 ZINC000001298096 553940800 /nfs/dbraw/zinc/94/08/00/553940800.db2.gz JJAIEKCBLMIITK-DEOSSOPVSA-N 0 3 452.620 6.430 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001327065 553942430 /nfs/dbraw/zinc/94/24/30/553942430.db2.gz VSSLLLWJMWCAQP-QFIPXVFZSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000001332275 553947252 /nfs/dbraw/zinc/94/72/52/553947252.db2.gz FQEWMUARACSHRI-HSZRJFAPSA-N 0 3 483.081 5.482 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cc(C)ccc1C ZINC000001332265 553947291 /nfs/dbraw/zinc/94/72/91/553947291.db2.gz OLUCRHSOSJFOKD-DEOSSOPVSA-N 0 3 476.690 5.445 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001352968 553956187 /nfs/dbraw/zinc/95/61/87/553956187.db2.gz WHGVAPSZOJGQBG-QFIPXVFZSA-N 0 3 452.986 5.008 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001352960 553956198 /nfs/dbraw/zinc/95/61/98/553956198.db2.gz ZOUFIKDPNAAWPD-FQEVSTJZSA-N 0 3 452.986 5.008 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001353329 553956502 /nfs/dbraw/zinc/95/65/02/553956502.db2.gz AYGGCGZLFLCSDD-JOCHJYFZSA-N 0 3 452.986 5.008 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001371370 553961737 /nfs/dbraw/zinc/96/17/37/553961737.db2.gz QDONBWCFXDQLNV-QFIPXVFZSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001371582 553961800 /nfs/dbraw/zinc/96/18/00/553961800.db2.gz GMWACHHFMHQJCL-QHCPKHFHSA-N 0 3 467.013 5.317 40 0 JKABHN CCN1CCC[C@@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001371372 553961823 /nfs/dbraw/zinc/96/18/23/553961823.db2.gz QDONBWCFXDQLNV-JOCHJYFZSA-N 0 3 467.013 5.317 40 0 JKABHN Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(C(F)(F)F)cc2)N2CCCCC2)c1C ZINC000001448867 553973391 /nfs/dbraw/zinc/97/33/91/553973391.db2.gz MYTWWXZAYQJUII-OAQYLSRUSA-N 0 3 462.537 6.804 40 0 JKABHN Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(C(F)(F)F)cc2)N2CCC(C)CC2)c1C ZINC000001448870 553973572 /nfs/dbraw/zinc/97/35/72/553973572.db2.gz UTUOJZYOAWQLRV-QFIPXVFZSA-N 0 3 476.564 7.050 40 0 JKABHN CCc1cccc(C(C)C)c1NC(=O)C(=O)C(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)OC ZINC000001624505 553980743 /nfs/dbraw/zinc/98/07/43/553980743.db2.gz CVXATYQXHDGXNY-QGZVFWFLSA-N 0 3 493.387 5.005 40 0 JKABHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O ZINC000002410046 554191217 /nfs/dbraw/zinc/19/12/17/554191217.db2.gz IGYJUWUTOCSWLQ-BDTNDASRSA-N 0 3 453.325 5.353 40 0 JKABHN CCOc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000002453811 554220773 /nfs/dbraw/zinc/22/07/73/554220773.db2.gz FPSDNMWJSNNGOE-ZRBLBEILSA-N 0 3 483.351 5.443 40 0 JKABHN Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(C)cc2)N2CCC(Cc3ccccc3)CC2)c1C ZINC000002667941 554279071 /nfs/dbraw/zinc/27/90/71/554279071.db2.gz BOOVKYNGARUIJD-GDLZYMKVSA-N 0 3 498.692 7.563 40 0 JKABHN Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1 ZINC000003961758 554471914 /nfs/dbraw/zinc/47/19/14/554471914.db2.gz VMLZFUVIKCGATC-UHFFFAOYSA-N 0 3 478.583 7.040 40 0 in-vivo JKABHN COc1cccc([C@H]2CC(c3cc(OC)c(OC)c(OC)c3)C[C@H](c3cccc(OC)c3)N2)c1 ZINC000004777459 554479326 /nfs/dbraw/zinc/47/93/26/554479326.db2.gz XGAOYRXAHVWLHY-JWQCQUIFSA-N 0 3 463.574 5.679 40 0 JKABHN COc1cccc([C@@H]2CC(c3cc(OC)c(OC)c(OC)c3)C[C@@H](c3cccc(OC)c3)N2)c1 ZINC000004777460 554479496 /nfs/dbraw/zinc/47/94/96/554479496.db2.gz XGAOYRXAHVWLHY-DQEYMECFSA-N 0 3 463.574 5.679 40 0 JKABHN C[C@@H]1[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@H](C)C1(O)Cc1ccccc1Cl ZINC000009046444 554870483 /nfs/dbraw/zinc/87/04/83/554870483.db2.gz DOEPBBBBSKBRKS-FDDGULHWSA-N 0 3 474.859 7.278 40 0 JKABHN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(C)c(C)c4)cc3)CC2)cc1 ZINC000009063152 554880812 /nfs/dbraw/zinc/88/08/12/554880812.db2.gz HPRAUCIMCMUTIS-UHFFFAOYSA-N 0 3 491.657 5.263 40 0 JKABHN Cc1ccc(CN2CCC(C(=O)NCCSCc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000009063130 554880817 /nfs/dbraw/zinc/88/08/17/554880817.db2.gz PYMYZSRNLLGNNF-UHFFFAOYSA-N 0 3 451.463 5.563 40 0 JKABHN O=C(c1ccccc1)[C@H]1CN(Cc2ccccc2)C[C@@H](C(=O)c2ccccc2)C1c1ccccc1 ZINC000009144782 554936602 /nfs/dbraw/zinc/93/66/02/554936602.db2.gz IPWAFJULWVHAIF-BWMKXQIXSA-N 0 3 459.589 6.284 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@@H]3C2=O)c(C)c1 ZINC000009159228 554948867 /nfs/dbraw/zinc/94/88/67/554948867.db2.gz HBQJJBSTVTVRNC-ZRBLBEILSA-N 0 3 477.358 5.117 40 0 JKABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000009210629 554980231 /nfs/dbraw/zinc/98/02/31/554980231.db2.gz GWYMEFLNMYFRLW-GVAUOCQISA-N 0 3 456.542 5.044 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c(C)c1 ZINC000009292019 555066799 /nfs/dbraw/zinc/06/67/99/555066799.db2.gz XIPBWSMXBRJSGS-ZLNRFVROSA-N 0 3 467.352 5.661 40 0 JKABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC(F)(F)F)cc4)[C@H]3C2=O)cc1 ZINC000009308407 555082323 /nfs/dbraw/zinc/08/23/23/555082323.db2.gz CPVCJMVMLUVMEX-ZLNRFVROSA-N 0 3 498.457 5.035 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1C ZINC000009356720 555121887 /nfs/dbraw/zinc/12/18/87/555121887.db2.gz VKVKBVQYPQPHFH-ZRBLBEILSA-N 0 3 477.358 5.117 40 0 JKABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000013511578 555483211 /nfs/dbraw/zinc/48/32/11/555483211.db2.gz ATXDEDKBOFKTTG-SDHOMARFSA-N 0 3 460.505 5.056 40 0 JKABHN Fc1cccc(-c2cc3nc4c(c(NC5CCN(Cc6ccccc6)CC5)n3n2)CCCC4)c1 ZINC000013562827 555497861 /nfs/dbraw/zinc/49/78/61/555497861.db2.gz BWXBPSSEHXOAHC-UHFFFAOYSA-N 0 3 455.581 5.491 40 0 JKABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1C ZINC000013598961 555529789 /nfs/dbraw/zinc/52/97/89/555529789.db2.gz VKVKBVQYPQPHFH-VABKMULXSA-N 0 3 477.358 5.117 40 0 JKABHN CC1CCN(Cc2ccc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)cc2)CC1 ZINC000019931989 555549450 /nfs/dbraw/zinc/54/94/50/555549450.db2.gz FQEDXUZHHDPHBE-UHFFFAOYSA-N 0 3 451.463 5.889 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(CC)cc4)[C@@H]3C2=O)cc1 ZINC000013757708 555611147 /nfs/dbraw/zinc/61/11/47/555611147.db2.gz ZFEIGZFMWSEKRO-GSDHBNRESA-N 0 3 456.542 5.089 40 0 JKABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000013770821 555614901 /nfs/dbraw/zinc/61/49/01/555614901.db2.gz PCHRNFDRVIKOHO-FKBYEOEOSA-N 0 3 453.325 5.353 40 0 JKABHN CCCC[C@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)C2ON1c1ccccc1 ZINC000013776147 555616426 /nfs/dbraw/zinc/61/64/26/555616426.db2.gz TUOGVVHZFULDKU-AEMJNJESSA-N 0 3 471.395 5.344 40 0 JKABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 ZINC000013778223 555617361 /nfs/dbraw/zinc/61/73/61/555617361.db2.gz JVAPSYWNJQZRSO-VABKMULXSA-N 0 3 483.351 5.443 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3F)[C@H]2C(=O)N1c1cccc(-c2ccccc2)c1 ZINC000013807019 555623725 /nfs/dbraw/zinc/62/37/25/555623725.db2.gz CMEDXUQINCEJCE-PVHODMMVSA-N 0 3 464.496 5.544 40 0 JKABHN COc1ccccc1N1CCN(C(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000020239913 555734613 /nfs/dbraw/zinc/73/46/13/555734613.db2.gz CXNYOAGOBAANRH-UHFFFAOYSA-N 0 3 483.656 5.112 40 0 JKABHN Cc1ccc(CSCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000020239925 555734620 /nfs/dbraw/zinc/73/46/20/555734620.db2.gz DPCWBHGHFFCHDK-UHFFFAOYSA-N 0 3 472.698 6.113 40 0 JKABHN O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000020241901 555737901 /nfs/dbraw/zinc/73/79/01/555737901.db2.gz PFVMMELVFLVSEP-UHFFFAOYSA-N 0 3 476.620 7.186 40 0 JKABHN O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000014277178 555785540 /nfs/dbraw/zinc/78/55/40/555785540.db2.gz GVTXNMBVGYUAHS-OVCLIPMQSA-N 0 3 491.060 5.189 40 0 JKABHN O=C1C2ON(c3ccc(Cl)cc3)[C@@H](c3cccs3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000011582392 555788140 /nfs/dbraw/zinc/78/81/40/555788140.db2.gz VDJMILZIOPAUCW-FHWLQOOXSA-N 0 3 478.879 5.471 40 0 JKABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000011612293 555789858 /nfs/dbraw/zinc/78/98/58/555789858.db2.gz OTRMFXSWOBENJI-FSSWDIPSSA-N 0 3 486.877 5.718 40 0 JKABHN CC(C)(C)c1ccc(OC(C)(C)C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000021595870 555853894 /nfs/dbraw/zinc/85/38/94/555853894.db2.gz XVBHDMVEUSKMQW-UHFFFAOYSA-N 0 3 485.672 6.102 40 0 JKABHN CCOc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022074157 555871034 /nfs/dbraw/zinc/87/10/34/555871034.db2.gz KMAFQZYFVXMJAK-KRWDZBQOSA-N 0 3 474.826 6.931 40 0 JKABHN CCOc1cc(CNCCCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022074098 555871072 /nfs/dbraw/zinc/87/10/72/555871072.db2.gz HTYNAEAKCRGZOM-UHFFFAOYSA-N 0 3 487.855 5.436 40 0 JKABHN CCOc1cc(CNCc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1 ZINC000022076745 555871538 /nfs/dbraw/zinc/87/15/38/555871538.db2.gz SAKOPLVQFTVYHG-UHFFFAOYSA-N 0 3 456.380 5.725 40 0 JKABHN CCOc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccccc1F ZINC000022076715 555871556 /nfs/dbraw/zinc/87/15/56/555871556.db2.gz IAFRHHXRWUVGBE-UHFFFAOYSA-N 0 3 458.371 6.164 40 0 JKABHN CCOc1cc(CNCc2ccc(OC)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022076775 555871595 /nfs/dbraw/zinc/87/15/95/555871595.db2.gz COYWXMHREXWWEQ-UHFFFAOYSA-N 0 3 480.819 6.923 40 0 JKABHN COc1ccc(CNCc2cc(Br)c(OCc3ccccc3F)c(OC)c2)cc1 ZINC000022076769 555871649 /nfs/dbraw/zinc/87/16/49/555871649.db2.gz VKFZEPKHPQKLIM-UHFFFAOYSA-N 0 3 460.343 5.474 40 0 JKABHN Clc1ccc(COc2ccc(Cl)cc2CNCCSc2nnnn2-c2ccccc2)cc1 ZINC000022107971 555875029 /nfs/dbraw/zinc/87/50/29/555875029.db2.gz OASWMBYNMPBUCX-UHFFFAOYSA-N 0 3 486.428 5.430 40 0 JKABHN Fc1ccc(COc2ccc3ccccc3c2CNCCSc2nnnn2-c2ccccc2)cc1 ZINC000022108009 555875048 /nfs/dbraw/zinc/87/50/48/555875048.db2.gz HWEXFVLAQYUZKZ-UHFFFAOYSA-N 0 3 485.588 5.416 40 0 JKABHN Clc1ccc(OCc2ccccc2Cl)c(CNCCSc2nnnn2-c2ccccc2)c1 ZINC000022107977 555875051 /nfs/dbraw/zinc/87/50/51/555875051.db2.gz LTWQNJLQYNEEIX-UHFFFAOYSA-N 0 3 486.428 5.430 40 0 JKABHN Cc1cc2c(cc1Br)C(=O)[C@](CN1CCC[C@@H](C)C1)(Sc1ccccc1)CO2 ZINC000015229082 555888339 /nfs/dbraw/zinc/88/83/39/555888339.db2.gz BJMSWBIHQDIOAG-WAIKUNEKSA-N 0 3 460.437 5.596 40 0 JKABHN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1C[C@H]2CCC[C@@H](C1)N2Cc1cccs1 ZINC000012494918 555990162 /nfs/dbraw/zinc/99/01/62/555990162.db2.gz JTNNRDXPPTXNJB-MQVJKMGUSA-N 0 3 457.949 6.128 40 0 JKABHN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)N[C@H](C)C13CC4CC(CC(C4)C1)C3)C[C@@H](C)CC2 ZINC000012566332 556064106 /nfs/dbraw/zinc/06/41/06/556064106.db2.gz JFEMLVUKXMCDEG-LRCXDDEKSA-N 0 3 472.695 5.571 40 0 JKABHN CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@@H]1CCCN1CC ZINC000012635452 556094374 /nfs/dbraw/zinc/09/43/74/556094374.db2.gz HLKBPVHAUAPMQP-QHCPKHFHSA-N 0 3 462.663 5.082 40 0 JKABHN CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCN3CC)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000012708921 556104116 /nfs/dbraw/zinc/10/41/16/556104116.db2.gz BMJVYXRJURWRDL-JOCHJYFZSA-N 0 3 483.012 5.099 40 0 JKABHN Cc1ccc(S[C@]2(CN3CCC[C@H](C)C3)COc3cc(C)c(Br)cc3C2=O)cc1 ZINC000016310872 556134358 /nfs/dbraw/zinc/13/43/58/556134358.db2.gz OKVDLFGJKAENGO-BXKMTCNYSA-N 0 3 474.464 5.904 40 0 JKABHN CC[C@@H](CO)NCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000016611368 556148069 /nfs/dbraw/zinc/14/80/69/556148069.db2.gz SYTDALKTWJBBFW-HNNXBMFYSA-N 0 3 463.199 5.204 40 0 JKABHN O=C1c2c(c3ccccc3nc2/C=C/c2ccc(Cl)c(Cl)c2)C(=O)N1CCN1CCCCC1 ZINC000016929965 556180676 /nfs/dbraw/zinc/18/06/76/556180676.db2.gz FMEXYMLLUKMJGC-PKNBQFBNSA-N 0 3 480.395 5.794 40 0 JKABHN COc1ccccc1[C@H]1[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)C2ON1c1ccccc1 ZINC000018045566 556279953 /nfs/dbraw/zinc/27/99/53/556279953.db2.gz XGKXKPRQITVARF-URVUXULASA-N 0 3 469.324 5.053 40 0 JKABHN COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)C2ON1c1ccccc1 ZINC000018059661 556281490 /nfs/dbraw/zinc/28/14/90/556281490.db2.gz HEBPGXFSRJKKIQ-FSSWDIPSSA-N 0 3 469.324 5.053 40 0 JKABHN O=C([C@@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000028220656 556325599 /nfs/dbraw/zinc/32/55/99/556325599.db2.gz MDJLKVNWJIANTI-HHHXNRCGSA-N 0 3 488.075 5.486 40 0 JKABHN Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc(OCC(C)C)cc3)on2)N2CCCCCC2)cc1 ZINC000028296143 556330539 /nfs/dbraw/zinc/33/05/39/556330539.db2.gz DDDZWVOTFFZDSK-MHZLTWQESA-N 0 3 475.633 6.032 40 0 JKABHN CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(Cl)cc1 ZINC000028296099 556330569 /nfs/dbraw/zinc/33/05/69/556330569.db2.gz SZLRKEHFVMUPHA-FQEVSTJZSA-N 0 3 476.802 5.570 40 0 JKABHN CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3)N3CCC(C)CC3)no2)cc1 ZINC000028296127 556330607 /nfs/dbraw/zinc/33/06/07/556330607.db2.gz XUBBHOXBIZHMBW-AREMUKBSSA-N 0 3 461.606 5.579 40 0 JKABHN O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]([C@@H](c1ccccc1)N1CCCCC1)N1CCCCC1 ZINC000019366130 556345813 /nfs/dbraw/zinc/34/58/13/556345813.db2.gz SXPCWCDTYMFJNW-LOYHVIPDSA-N 0 3 468.641 6.743 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@H](C)C4)cc3)cc2)cc1C ZINC000030758417 556374191 /nfs/dbraw/zinc/37/41/91/556374191.db2.gz PYNAKHMSGKNSBJ-FQEVSTJZSA-N 0 3 491.657 5.588 40 0 JKABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@H](C)C4)cc3)cc2)cc1C ZINC000030758417 556374195 /nfs/dbraw/zinc/37/41/95/556374195.db2.gz PYNAKHMSGKNSBJ-FQEVSTJZSA-N 0 3 491.657 5.588 40 0 JKABHN Cc1cccc2c1nc1n2[C@@H](CN(Cc2c[nH]c3ccccc23)Cc2c[nH]c3ccccc23)COC1 ZINC000096112412 560060652 /nfs/dbraw/zinc/06/06/52/560060652.db2.gz RNYPJVAFCUSRIS-QHCPKHFHSA-N 0 3 475.596 6.081 40 0 biogenic,in-vitro JKABHN CC1=C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000035442755 560079597 /nfs/dbraw/zinc/07/95/97/560079597.db2.gz IATUBIXXDFFYQO-LSQMVHIFSA-N 0 3 489.639 5.490 40 0 biogenic,in-vitro JKABHN COc1ccc(CN[C@@H]2C=C[C@@H](c3c(C)nn(-c4cccc(Br)c4)c3C)C2)cc1 ZINC000008624122 560210024 /nfs/dbraw/zinc/21/00/24/560210024.db2.gz AQBGSUBVFNNOQT-TZIWHRDSSA-N 0 3 452.396 5.462 40 0 biogenic,in-vitro JKABHN O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(Cl)cc1Cl ZINC000059559128 569606822 /nfs/dbraw/zinc/60/68/22/569606822.db2.gz GGGDXSLKODIOJO-UHFFFAOYSA-N 0 3 499.467 5.442 40 0 JKABHN COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000059559278 569606900 /nfs/dbraw/zinc/60/69/00/569606900.db2.gz MYHZHSNMQOOQBU-KPKJPENVSA-N 0 3 496.438 5.976 40 0 JKABHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C=C12 ZINC000063896873 569616047 /nfs/dbraw/zinc/61/60/47/569616047.db2.gz VLZRPLWEPPNQPC-LVTKTANJSA-N 0 3 462.556 5.142 40 0 JKABHN CC[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)Cc1ccccc1 ZINC000065734599 569676496 /nfs/dbraw/zinc/67/64/96/569676496.db2.gz FTABTAJMFUXTFE-MUUNZHRXSA-N 0 3 463.574 5.307 40 0 in-vitro JKABHN O=C(Cc1ccc(Cl)cc1)N1CCC[C@@]2(CCCN2Cc2ccc(C(F)(F)F)cc2)C1 ZINC000096214556 569738410 /nfs/dbraw/zinc/73/84/10/569738410.db2.gz ZGFOREFLMWPLRC-HSZRJFAPSA-N 0 3 450.932 5.559 40 0 JKABHN O=C1[C@@H]2[C@@H](Cc3ccccc3)N[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000100210941 569755507 /nfs/dbraw/zinc/75/55/07/569755507.db2.gz JZNSHSOKIWJMSS-LUKWVAJMSA-N 0 3 451.353 5.055 40 0 JKABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 ZINC000100496658 569762483 /nfs/dbraw/zinc/76/24/83/569762483.db2.gz GXUHEPJLCPFTAK-FKBYEOEOSA-N 0 3 469.324 5.053 40 0 JKABHN O=C1C2ON(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000100562480 569764768 /nfs/dbraw/zinc/76/47/68/569764768.db2.gz LFKSTPLPVXVNTB-NJYVYQBISA-N 0 3 473.743 5.698 40 0 JKABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000100880473 569774063 /nfs/dbraw/zinc/77/40/63/569774063.db2.gz SCDMWIVARPGQQM-FKBYEOEOSA-N 0 3 497.776 5.462 40 0 JKABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000100880473 569774064 /nfs/dbraw/zinc/77/40/64/569774064.db2.gz SCDMWIVARPGQQM-FKBYEOEOSA-N 0 3 497.776 5.462 40 0 JKABHN Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccc(C(F)(F)F)c2)N2C[C@@H](C)C[C@H](C)C2)c1C ZINC000036405667 569775439 /nfs/dbraw/zinc/77/54/39/569775439.db2.gz YIYHGBBJAPVMAK-PBPSECFOSA-N 0 3 490.591 7.296 40 0 JKABHN COc1cc(CNCCc2ccccc2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 ZINC000036612664 569777926 /nfs/dbraw/zinc/77/79/26/569777926.db2.gz FQQHITFKLQHHNZ-UHFFFAOYSA-N 0 3 483.406 5.116 40 0 JKABHN COc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)C2ON1c1ccccc1 ZINC000101035563 569780325 /nfs/dbraw/zinc/78/03/25/569780325.db2.gz HEBPGXFSRJKKIQ-FKBYEOEOSA-N 0 3 469.324 5.053 40 0 JKABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000101039324 569780334 /nfs/dbraw/zinc/78/03/34/569780334.db2.gz ATXDEDKBOFKTTG-GVAUOCQISA-N 0 3 460.505 5.056 40 0 JKABHN CCc1ccc([C@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000101041243 569780472 /nfs/dbraw/zinc/78/04/72/569780472.db2.gz VQZSFLRIFPUOGK-FUDKSRODSA-N 0 3 467.352 5.607 40 0 JKABHN COc1ccccc1[C@H]1[C@@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)C2ON1c1ccccc1 ZINC000101063109 569780906 /nfs/dbraw/zinc/78/09/06/569780906.db2.gz XGKXKPRQITVARF-ONTIZHBOSA-N 0 3 469.324 5.053 40 0 JKABHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000101066897 569780955 /nfs/dbraw/zinc/78/09/55/569780955.db2.gz JZQHUOCERVLIIQ-FSSWDIPSSA-N 0 3 453.325 5.353 40 0 JKABHN CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(Cl)c2)cc1 ZINC000101076775 569781692 /nfs/dbraw/zinc/78/16/92/569781692.db2.gz BLEWUOTVXDZSIJ-VXNXHJTFSA-N 0 3 462.933 5.180 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Cl)c4)[C@@H]3C2=O)cc1 ZINC000101076775 569781694 /nfs/dbraw/zinc/78/16/94/569781694.db2.gz BLEWUOTVXDZSIJ-VXNXHJTFSA-N 0 3 462.933 5.180 40 0 JKABHN CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(Cl)c2)cc1 ZINC000101076769 569781710 /nfs/dbraw/zinc/78/17/10/569781710.db2.gz BLEWUOTVXDZSIJ-HJOGWXRNSA-N 0 3 462.933 5.180 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Cl)c4)[C@@H]3C2=O)cc1 ZINC000101076769 569781712 /nfs/dbraw/zinc/78/17/12/569781712.db2.gz BLEWUOTVXDZSIJ-HJOGWXRNSA-N 0 3 462.933 5.180 40 0 JKABHN CCCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000101078136 569781715 /nfs/dbraw/zinc/78/17/15/569781715.db2.gz AHVAHEGIIFNXEB-SDHSZQHLSA-N 0 3 476.960 5.570 40 0 JKABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 ZINC000101078136 569781717 /nfs/dbraw/zinc/78/17/17/569781717.db2.gz AHVAHEGIIFNXEB-SDHSZQHLSA-N 0 3 476.960 5.570 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1Cl ZINC000101076637 569781726 /nfs/dbraw/zinc/78/17/26/569781726.db2.gz CRYCDDDPTISSKT-VSKRKVRLSA-N 0 3 453.325 5.353 40 0 JKABHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@H]2C1=O ZINC000101076637 569781728 /nfs/dbraw/zinc/78/17/28/569781728.db2.gz CRYCDDDPTISSKT-VSKRKVRLSA-N 0 3 453.325 5.353 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 ZINC000101080977 569781810 /nfs/dbraw/zinc/78/18/10/569781810.db2.gz XTWMYHIEGIATNO-PVHODMMVSA-N 0 3 484.596 5.824 40 0 JKABHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O ZINC000101105598 569783041 /nfs/dbraw/zinc/78/30/41/569783041.db2.gz IGYJUWUTOCSWLQ-VSKRKVRLSA-N 0 3 453.325 5.353 40 0 JKABHN CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1OC ZINC000101130155 569783980 /nfs/dbraw/zinc/78/39/80/569783980.db2.gz DIDRDADLVCXBRP-GSDHBNRESA-N 0 3 490.531 5.064 40 0 JKABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O ZINC000101145357 569784405 /nfs/dbraw/zinc/78/44/05/569784405.db2.gz ILMPGOMHZRFJFW-ZRBLBEILSA-N 0 3 483.351 5.443 40 0 JKABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000101153157 569784763 /nfs/dbraw/zinc/78/47/63/569784763.db2.gz CFBQIAMWYCHNHS-KCHLEUMXSA-N 0 3 498.623 6.214 40 0 JKABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 ZINC000101155060 569784781 /nfs/dbraw/zinc/78/47/81/569784781.db2.gz JVAPSYWNJQZRSO-VJBWXMMDSA-N 0 3 483.351 5.443 40 0 JKABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 ZINC000101155064 569784901 /nfs/dbraw/zinc/78/49/01/569784901.db2.gz JVAPSYWNJQZRSO-ZRBLBEILSA-N 0 3 483.351 5.443 40 0 JKABHN CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000101181269 569786235 /nfs/dbraw/zinc/78/62/35/569786235.db2.gz BTIOOIGGHNJAGI-FKBYEOEOSA-N 0 3 450.947 5.113 40 0 JKABHN O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000039742285 569811127 /nfs/dbraw/zinc/81/11/27/569811127.db2.gz FSBFFVYXOPEXGZ-UHFFFAOYSA-N 0 3 450.529 5.072 40 0 JKABHN O=C(CC1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1cccc(OC(F)(F)F)c1 ZINC000039964029 569812526 /nfs/dbraw/zinc/81/25/26/569812526.db2.gz LXPXFBIFKUTIIB-QFIPXVFZSA-N 0 3 494.473 5.094 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 ZINC000102706267 569816415 /nfs/dbraw/zinc/81/64/15/569816415.db2.gz IWVMXDZNASXNLL-SDHOMARFSA-N 0 3 489.358 6.198 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(F)c1 ZINC000102707260 569816590 /nfs/dbraw/zinc/81/65/90/569816590.db2.gz MHLNKFGUIRISRN-DSITVLBTSA-N 0 3 472.903 5.683 40 0 JKABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H]([C@@]4(CC)CCC(CC)=CO4)[C@H]3C2=O)cc1 ZINC000102724783 569817743 /nfs/dbraw/zinc/81/77/43/569817743.db2.gz QJZAAVNLNNRBFQ-YIPGRGJBSA-N 0 3 490.600 5.407 40 0 JKABHN O=C1C2ON(c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102730410 569818103 /nfs/dbraw/zinc/81/81/03/569818103.db2.gz MQPPHYGHLMXTPS-VABKMULXSA-N 0 3 490.346 5.593 40 0 JKABHN CCCC[C@@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)C2ON1c1ccccc1 ZINC000102729712 569818185 /nfs/dbraw/zinc/81/81/85/569818185.db2.gz VEZFHJVGNZZXTO-SXPGVMETSA-N 0 3 450.579 5.370 40 0 JKABHN CCCC[C@@H](CC)[C@@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)C2ON1c1ccccc1 ZINC000102729716 569818193 /nfs/dbraw/zinc/81/81/93/569818193.db2.gz VEZFHJVGNZZXTO-NTMFSWBNSA-N 0 3 450.579 5.370 40 0 JKABHN COc1ccccc1[C@H]1[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)C2ON1c1ccccc1 ZINC000102732210 569818314 /nfs/dbraw/zinc/81/83/14/569818314.db2.gz XGKXKPRQITVARF-RZUBCFFCSA-N 0 3 469.324 5.053 40 0 JKABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000102736444 569818668 /nfs/dbraw/zinc/81/86/68/569818668.db2.gz LSOWSSNQULASJV-XPWALMASSA-N 0 3 499.350 5.062 40 0 JKABHN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1OC ZINC000102749392 569820664 /nfs/dbraw/zinc/82/06/64/569820664.db2.gz DIDRDADLVCXBRP-UODIDJSMSA-N 0 3 490.531 5.064 40 0 JKABHN CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000103187973 569833743 /nfs/dbraw/zinc/83/37/43/569833743.db2.gz HAJUGEUHVOQGPR-FDFHNCONSA-N 0 3 484.499 5.478 40 0 JKABHN CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000103187981 569833761 /nfs/dbraw/zinc/83/37/61/569833761.db2.gz HAJUGEUHVOQGPR-BHIFYINESA-N 0 3 484.499 5.478 40 0 JKABHN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918149 569863311 /nfs/dbraw/zinc/86/33/11/569863311.db2.gz CYXPZJSOSYXEMC-SSBJBUNYSA-N 0 3 455.683 5.942 40 0 JKABHN CC[C@H](C(C)C)[C@H]1N[C@H]1[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 ZINC000118927333 569863804 /nfs/dbraw/zinc/86/38/04/569863804.db2.gz BXMZOUIVFSMSKZ-PJBPATGRSA-N 0 3 469.754 7.156 40 0 JKABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000135682462 569864427 /nfs/dbraw/zinc/86/44/27/569864427.db2.gz YCKZIYVRIPZFNG-RJGXRXQPSA-N 0 3 499.350 5.062 40 0 JKABHN C[C@@H](NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCC2 ZINC000223231684 569904314 /nfs/dbraw/zinc/90/43/14/569904314.db2.gz OOOGWNYHUCRRCU-HSZRJFAPSA-N 0 3 452.642 6.121 40 0 JKABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000223285185 569906114 /nfs/dbraw/zinc/90/61/14/569906114.db2.gz URNYESCIVCZACY-RTWAWAEBSA-N 0 3 461.418 5.183 40 0 JKABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000223285295 569906122 /nfs/dbraw/zinc/90/61/22/569906122.db2.gz URNYESCIVCZACY-NHCUHLMSSA-N 0 3 461.418 5.183 40 0 JKABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000223285809 569906217 /nfs/dbraw/zinc/90/62/17/569906217.db2.gz XWGXTEUUKOQGES-NHCUHLMSSA-N 0 3 461.418 5.183 40 0 JKABHN CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc(OCC(C)C)cc2)on1)c1ccc(Cl)cc1 ZINC000223809904 569924058 /nfs/dbraw/zinc/92/40/58/569924058.db2.gz QMZMUZGMWYLKSB-DEOSSOPVSA-N 0 3 470.013 5.843 40 0 JKABHN Cc1cccc(OCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1C ZINC000223951700 569928225 /nfs/dbraw/zinc/92/82/25/569928225.db2.gz FLYCTBLEYIRRSO-UHFFFAOYSA-N 0 3 456.630 5.567 40 0 JKABHN CC(C)CSc1nnc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)s1 ZINC000224043883 569931632 /nfs/dbraw/zinc/93/16/32/569931632.db2.gz AOGUOURMGPUTKY-UHFFFAOYSA-N 0 3 480.703 5.993 40 0 JKABHN Cc1ccc(OCCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1Cl ZINC000224172287 569935266 /nfs/dbraw/zinc/93/52/66/569935266.db2.gz FNNDTYMSPWDRSQ-UHFFFAOYSA-N 0 3 477.048 5.912 40 0 JKABHN S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(Br)cc1 ZINC000224487242 569945997 /nfs/dbraw/zinc/94/59/97/569945997.db2.gz KSICQGOIGYKOSX-FGZHOGPDSA-N 0 3 476.403 5.207 40 0 JKABHN Cc1ccc(-c2nnc(NC(=O)c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)s2)cc1 ZINC000224908377 569962919 /nfs/dbraw/zinc/96/29/19/569962919.db2.gz LAPBLJIJXMWCAG-UHFFFAOYSA-N 0 3 482.653 6.221 40 0 JKABHN Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)ccc1Br ZINC000224921744 569963452 /nfs/dbraw/zinc/96/34/52/569963452.db2.gz DKVWMGLZEXSQOZ-DHIUTWEWSA-N 0 3 490.430 5.515 40 0 JKABHN COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1Cl ZINC000224951328 569964609 /nfs/dbraw/zinc/96/46/09/569964609.db2.gz ODMUDMWSEIGFSU-DHIUTWEWSA-N 0 3 461.978 5.106 40 0 JKABHN Cn1c2ccc(NC(=O)c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)cc2sc1=O ZINC000225058515 569972504 /nfs/dbraw/zinc/97/25/04/569972504.db2.gz SRQLAVRSGMVZSS-UHFFFAOYSA-N 0 3 471.626 5.307 40 0 JKABHN Cc1ccc2nc(C)cc(NCCNC(=S)Nc3cccnc3Sc3ccc(Cl)cc3)c2c1 ZINC000225222630 569983547 /nfs/dbraw/zinc/98/35/47/569983547.db2.gz WLXBMLLZFWVWJP-UHFFFAOYSA-N 0 3 494.089 6.450 40 0 JKABHN CCOc1ccc(Nc2cc(C)nc(NC(=S)NCCNc3cc(C)nc4ccccc43)n2)cc1 ZINC000225226508 569983952 /nfs/dbraw/zinc/98/39/52/569983952.db2.gz ZGTBGOOGWKCJQF-UHFFFAOYSA-N 0 3 487.633 5.182 40 0 JKABHN CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 ZINC000225337794 569991248 /nfs/dbraw/zinc/99/12/48/569991248.db2.gz XARMJHUAFGGWKW-JWQCQUIFSA-N 0 3 455.587 5.232 40 0 JKABHN S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(OC2CCCC2)cc1 ZINC000225363930 569993093 /nfs/dbraw/zinc/99/30/93/569993093.db2.gz QAEGTXUAISOHKX-SVBPBHIXSA-N 0 3 481.625 5.766 40 0 JKABHN O=C(Nc1ccc(OCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 ZINC000225582030 570007329 /nfs/dbraw/zinc/00/73/29/570007329.db2.gz WIJIBILJPKSGGS-UHFFFAOYSA-N 0 3 463.405 5.155 40 0 JKABHN Cc1ccc(CN2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)cc1 ZINC000408710403 570025262 /nfs/dbraw/zinc/02/52/62/570025262.db2.gz KGWQNDFQLLDGRU-UHFFFAOYSA-N 0 3 467.657 5.141 40 0 JKABHN Cc1ccc(CC(C(=O)Nc2ccc(OCCN(C)C)nc2)(c2ccccc2)c2ccccc2)cc1 ZINC000225937806 570028731 /nfs/dbraw/zinc/02/87/31/570028731.db2.gz UCFHDNQCZHMBND-UHFFFAOYSA-N 0 3 479.624 5.498 40 0 JKABHN Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCc3ccccc3Cl)n2)o1 ZINC000247883162 570070589 /nfs/dbraw/zinc/07/05/89/570070589.db2.gz CMSWLPNHBBEDRR-YADHBBJMSA-N 0 3 474.992 5.732 40 0 JKABHN Cc1ccc([C@H]2C[N@@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCc3ccccc3Cl)n2)o1 ZINC000247883162 570070591 /nfs/dbraw/zinc/07/05/91/570070591.db2.gz CMSWLPNHBBEDRR-YADHBBJMSA-N 0 3 474.992 5.732 40 0 JKABHN COc1cccc(CNc2nc([C@@H]3C[N@H+](Cc4ccccc4)C[C@H]3c3ccc(C)o3)cc(=O)[n-]2)c1 ZINC000247955233 570071532 /nfs/dbraw/zinc/07/15/32/570071532.db2.gz ZVLBSDXVCASQTD-DNQXCXABSA-N 0 3 470.573 5.088 40 0 JKABHN COc1cccc(CNc2nc([C@@H]3C[N@@H+](Cc4ccccc4)C[C@H]3c3ccc(C)o3)cc(=O)[n-]2)c1 ZINC000247955233 570071534 /nfs/dbraw/zinc/07/15/34/570071534.db2.gz ZVLBSDXVCASQTD-DNQXCXABSA-N 0 3 470.573 5.088 40 0 JKABHN CCOC(=O)C1=C(C)NC(SCc2c(C)cc(C)cc2C)=N[C@H]1c1cccc(Br)c1 ZINC000408986704 570092632 /nfs/dbraw/zinc/09/26/32/570092632.db2.gz DBGKIEDVXFSASJ-QFIPXVFZSA-N 0 3 487.463 6.145 40 0 JKABHN COc1ccc(-c2ccccc2)cc1CN1C[C@@H](c2ccc(F)c(F)c2)[C@]2(C1)CCCC(=O)N2 ZINC000257208407 570110404 /nfs/dbraw/zinc/11/04/04/570110404.db2.gz BMATZPYUACTDEQ-NEKDWFFYSA-N 0 3 462.540 5.279 40 0 JKABHN CC1(C(=O)N2CCC3(CO[C@H](Cc4cccc(F)c4)C3)CC2)CCN(Cc2ccccc2)CC1 ZINC000257211230 570111415 /nfs/dbraw/zinc/11/14/15/570111415.db2.gz BYAGILNAJVTWMF-AREMUKBSSA-N 0 3 464.625 5.068 40 0 JKABHN CC1(C(=O)N2CCC3(CO[C@@H](Cc4cccc(F)c4)C3)CC2)CCN(Cc2ccccc2)CC1 ZINC000257211231 570111460 /nfs/dbraw/zinc/11/14/60/570111460.db2.gz BYAGILNAJVTWMF-SANMLTNESA-N 0 3 464.625 5.068 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccccc3)N[C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257215366 570112655 /nfs/dbraw/zinc/11/26/55/570112655.db2.gz CPTNWSYCQKRQHX-HJNYFJLDSA-N 0 3 456.512 5.482 40 0 JKABHN CC(C)Oc1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)c1 ZINC000257215888 570112898 /nfs/dbraw/zinc/11/28/98/570112898.db2.gz CSBDRMCUVRCBBJ-VJTSUQJLSA-N 0 3 481.040 5.904 40 0 JKABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)CC1 ZINC000257225427 570115735 /nfs/dbraw/zinc/11/57/35/570115735.db2.gz FGDSEUWQUSEGAD-XMMPIXPASA-N 0 3 459.609 5.110 40 0 JKABHN Cc1ccc(F)cc1CN1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257232069 570117700 /nfs/dbraw/zinc/11/77/00/570117700.db2.gz GJHSVYOCFUABBM-HHHXNRCGSA-N 0 3 489.031 5.006 40 0 JKABHN CN(CCC(=O)N1CCC2(CC1)CO[C@@H]1c3cc(Cl)ccc3OC(C)(C)[C@H]1C2)Cc1cccnc1 ZINC000257234167 570118325 /nfs/dbraw/zinc/11/83/25/570118325.db2.gz GSLFLANJWHGINK-JYFHCDHNSA-N 0 3 498.067 5.115 40 0 JKABHN CC(=O)n1cc(CN2CC[C@H](c3c4ccccc4sc3C(=O)NC(C)C)C2)c2ccccc21 ZINC000257234649 570118467 /nfs/dbraw/zinc/11/84/67/570118467.db2.gz GUNINICQUYGEAX-IBGZPJMESA-N 0 3 459.615 5.644 40 0 JKABHN COc1cccc(-c2ccc(CN3C[C@@H](c4ccc(F)c(F)c4)[C@]4(C3)CCCC(=O)N4)cc2)c1 ZINC000257239858 570120212 /nfs/dbraw/zinc/12/02/12/570120212.db2.gz HRCDCESDVHKJSE-RBJSKKJNSA-N 0 3 462.540 5.279 40 0 JKABHN Cc1cc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)s1 ZINC000257240661 570120411 /nfs/dbraw/zinc/12/04/11/570120411.db2.gz HUNWZSFIHPAADK-AREMUKBSSA-N 0 3 491.097 5.237 40 0 JKABHN COc1ccccc1-c1ccccc1CN1CCC2(C[C@H](Cc3ccc(F)cc3)N(C)C2=O)CC1 ZINC000257247167 570122139 /nfs/dbraw/zinc/12/21/39/570122139.db2.gz IXTKNKGFYNAVLP-VWLOTQADSA-N 0 3 472.604 5.557 40 0 JKABHN CC(C)(C)C1CCC(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)CC1 ZINC000257264829 570127965 /nfs/dbraw/zinc/12/79/65/570127965.db2.gz LWDLRBHUPOWZJV-KOIUSHDPSA-N 0 3 485.116 6.199 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257277576 570131911 /nfs/dbraw/zinc/13/19/11/570131911.db2.gz NYNDDFIBURMENK-BVSLBCMMSA-N 0 3 490.957 6.136 40 0 JKABHN CC(C)c1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)N2)cc1 ZINC000257291387 570136024 /nfs/dbraw/zinc/13/60/24/570136024.db2.gz QGSKRQRFXPPGHH-VJTSUQJLSA-N 0 3 498.593 6.606 40 0 JKABHN COc1cccc(-c2nccc([C@H]3CCCN3C(=O)c3ccccc3CN3CCCCC3)n2)c1 ZINC000257296200 570137348 /nfs/dbraw/zinc/13/73/48/570137348.db2.gz RBROVDPMPLQCSL-AREMUKBSSA-N 0 3 456.590 5.115 40 0 JKABHN COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2Cc2ccccc2OCc2cccnc2)cc1 ZINC000257300143 570138496 /nfs/dbraw/zinc/13/84/96/570138496.db2.gz RTCDIOBFGAOLHB-RWPDHJIBSA-N 0 3 471.601 5.044 40 0 JKABHN CN(C)Cc1ccc(C(=O)N2CCC[C@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)cc1 ZINC000257306886 570140440 /nfs/dbraw/zinc/14/04/40/570140440.db2.gz SWLJINUMQWUJOD-QFIPXVFZSA-N 0 3 467.535 5.849 40 0 JKABHN CCOC(=O)c1c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)sc2c1CCCC2 ZINC000409132751 570140887 /nfs/dbraw/zinc/14/08/87/570140887.db2.gz LQEVBUDTNGNBHX-UHFFFAOYSA-N 0 3 474.626 5.614 40 0 JKABHN CC(C)c1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)N2)c1 ZINC000257309409 570141208 /nfs/dbraw/zinc/14/12/08/570141208.db2.gz UAUZOWAFEPPKKZ-VJTSUQJLSA-N 0 3 498.593 6.606 40 0 JKABHN O=C(c1ccccc1CN1CCCC1)N1CCC2(CO[C@H](Cc3ccccc3Cl)C2)CC1 ZINC000257310932 570141697 /nfs/dbraw/zinc/14/16/97/570141697.db2.gz UHFYYHXDVVUUFG-HSZRJFAPSA-N 0 3 453.026 5.190 40 0 JKABHN CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)cc1 ZINC000257311305 570141946 /nfs/dbraw/zinc/14/19/46/570141946.db2.gz UIVVYMVGZXDJMB-VJTSUQJLSA-N 0 3 481.040 5.904 40 0 JKABHN CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)N[C@H]2c2ccc(Cl)cc2)n1 ZINC000257323494 570145515 /nfs/dbraw/zinc/14/55/15/570145515.db2.gz WKLJVIBBPXFTLW-HCBLDIDUSA-N 0 3 481.084 5.563 40 0 JKABHN Cc1ccc(Cl)c(-c2cccc(CC3(C(=O)NC4CCN(C)CC4)CCOCC3)c2)c1F ZINC000257326746 570146537 /nfs/dbraw/zinc/14/65/37/570146537.db2.gz WYLMLJIWELUASB-UHFFFAOYSA-N 0 3 459.005 5.004 40 0 JKABHN CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccccc3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257330808 570147787 /nfs/dbraw/zinc/14/77/87/570147787.db2.gz XQDRXTONZHNZNY-BVSLBCMMSA-N 0 3 456.512 5.482 40 0 JKABHN O[C@H]1CCN(Cc2cc(OCc3ccccc3)ccc2OCc2ccccc2)CC[C@@H]1n1ccnc1 ZINC000257334117 570148889 /nfs/dbraw/zinc/14/88/89/570148889.db2.gz YEQIBRVZDJZJNI-VMPREFPWSA-N 0 3 483.612 5.239 40 0 JKABHN C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(CN(C)CCc3ccccc3)cc1OC2(C)C ZINC000257338122 570149905 /nfs/dbraw/zinc/14/99/05/570149905.db2.gz YVYWWBFVDMPKJO-LAJKQIPCSA-N 0 3 485.668 6.967 40 0 JKABHN