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)[nH]c(NCc3ccccc3Cl)n2)o1 ZINC000057773499 195359724 /nfs/dbraw/zinc/35/97/24/195359724.db2.gz CMSWLPNHBBEDRR-VXKWHMMOSA-N 1 0 474.992 5.320 40 0 JKABRO O=C(Nc1cccc(Oc2cc([C@H]3CCC[NH2+]C3)nc(-c3ccncc3)n2)c1)c1cccc(F)c1 ZINC000057775121 195360493 /nfs/dbraw/zinc/36/04/93/195360493.db2.gz ATTNUGICEVMYBH-FQEVSTJZSA-N 1 0 469.520 5.189 40 0 JKABRO O=C(c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000059401705 195398741 /nfs/dbraw/zinc/39/87/41/195398741.db2.gz RMVBKMJTVMXLHS-UHFFFAOYSA-N 1 0 467.657 5.099 40 0 JKABRO CC[NH+](CC)CCCNC(=O)c1ccc2onc(-c3csc(-c4ccc(OC)cc4)n3)c2c1 ZINC000096037884 129956667 /nfs/dbraw/zinc/95/66/67/129956667.db2.gz KAZVBWJZOJFUEG-UHFFFAOYSA-N 1 0 464.591 5.089 40 0 JKABRO CCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000016687986 519897410 /nfs/dbraw/zinc/89/74/10/519897410.db2.gz QOZZJRHLHPUGMH-UHFFFAOYSA-N 1 0 477.226 5.860 40 0 JKABRO CCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000016638151 520093113 /nfs/dbraw/zinc/09/31/13/520093113.db2.gz YTJVUEVLZYAZIK-UHFFFAOYSA-N 1 0 454.836 6.750 40 0 JKABRO CCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000016638527 520224815 /nfs/dbraw/zinc/22/48/15/520224815.db2.gz DBRKWMLSOITRAG-UHFFFAOYSA-N 1 0 461.227 6.623 40 0 JKABRO CC[NH+](CC)CCN(C)C[C@@H](c1ccccc1)N(C)C(=O)C(c1ccccc1)c1ccccc1 ZINC000022795538 520641510 /nfs/dbraw/zinc/64/15/10/520641510.db2.gz RHCISBUYYSVZOY-NDEPHWFRSA-N 1 0 457.662 5.292 40 0 JKABRO CCOc1cc(C[NH2+]C2CCCCCC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688424 520710254 /nfs/dbraw/zinc/71/02/54/520710254.db2.gz KCQMKVWDVYZZSW-UHFFFAOYSA-N 1 0 466.847 6.893 40 0 JKABRO CCOc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016688465 520716146 /nfs/dbraw/zinc/71/61/46/520716146.db2.gz YPYJYGWHDYOPLW-UHFFFAOYSA-N 1 0 469.412 6.785 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688442 520716453 /nfs/dbraw/zinc/71/64/53/520716453.db2.gz OJXSIAXKBBOAPH-UHFFFAOYSA-N 1 0 492.816 6.552 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)cc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688498 520717622 /nfs/dbraw/zinc/71/76/22/520717622.db2.gz ABEISIACMSKJDA-UHFFFAOYSA-N 1 0 488.397 5.907 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688499 520717644 /nfs/dbraw/zinc/71/76/44/520717644.db2.gz ITVUOBFPSXYHPH-UHFFFAOYSA-N 1 0 458.371 5.898 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688581 520718070 /nfs/dbraw/zinc/71/80/70/520718070.db2.gz FXRHJFVBLXWCNK-UHFFFAOYSA-N 1 0 494.846 6.965 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccccc2F)cc(Br)c1OCc1ccccc1Cl ZINC000016688671 520718156 /nfs/dbraw/zinc/71/81/56/520718156.db2.gz NWWMNSRTYMKLKF-UHFFFAOYSA-N 1 0 492.816 6.552 40 0 JKABRO CCOc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688428 520719261 /nfs/dbraw/zinc/71/92/61/520719261.db2.gz TZXFTQOHHNPQJF-JOCHJYFZSA-N 1 0 490.825 5.903 40 0 JKABRO CCOc1cc(C[NH2+]C[C@H]2CCCO2)cc(Br)c1OCc1ccccc1Cl ZINC000016688657 520719677 /nfs/dbraw/zinc/71/96/77/520719677.db2.gz NMLYBURODNMTHB-QGZVFWFLSA-N 1 0 454.792 5.349 40 0 JKABRO CCOc1cc(C[NH2+]C[C@@H]2CCCO2)cc(Br)c1OCc1ccccc1Cl ZINC000016688656 520720391 /nfs/dbraw/zinc/72/03/91/520720391.db2.gz NMLYBURODNMTHB-KRWDZBQOSA-N 1 0 454.792 5.349 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccccc2Cl)cc(Br)c1OCc1ccccc1F ZINC000016688734 520724373 /nfs/dbraw/zinc/72/43/73/520724373.db2.gz WSSDEQUBMMPJDL-UHFFFAOYSA-N 1 0 478.789 6.509 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccncc2)cc(Br)c1OCc1ccccc1Cl ZINC000016688680 520726381 /nfs/dbraw/zinc/72/63/81/520726381.db2.gz XQXHPKNCQSZVAD-UHFFFAOYSA-N 1 0 461.787 5.765 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccncc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688558 520726475 /nfs/dbraw/zinc/72/64/75/520726475.db2.gz JNIRDHPXOULRRH-UHFFFAOYSA-N 1 0 496.232 6.418 40 0 JKABRO CC[NH+](CC)Cc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 ZINC000022533520 520752926 /nfs/dbraw/zinc/75/29/26/520752926.db2.gz QEPLNOZFYXPJCW-UHFFFAOYSA-N 1 0 472.010 5.235 40 0 JKABRO CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)cc2)CC1 ZINC000044900390 521021567 /nfs/dbraw/zinc/02/15/67/521021567.db2.gz ZRTYDOPKETYFPR-UHFFFAOYSA-N 1 0 498.048 5.625 40 0 JKABRO CC1CC[NH+](Cc2ccc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)CC1 ZINC000044939102 521022831 /nfs/dbraw/zinc/02/28/31/521022831.db2.gz VJDXUTIVJZJIKA-UHFFFAOYSA-N 1 0 483.656 6.721 40 0 JKABRO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCc1ccc(F)cc1 ZINC000016605801 522441375 /nfs/dbraw/zinc/44/13/75/522441375.db2.gz JEKIYJZNSPWFMJ-WXIHSGNDSA-N 1 0 458.017 6.905 40 0 JKABRO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCc1ccccc1 ZINC000016605766 522442910 /nfs/dbraw/zinc/44/29/10/522442910.db2.gz SQYYGRXKQJYDRJ-AEXOJCPESA-N 1 0 484.478 6.875 40 0 JKABRO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195447 522453619 /nfs/dbraw/zinc/45/36/19/522453619.db2.gz MGRYRXDOVCJJSG-UHFFFAOYSA-N 1 0 499.836 6.504 40 0 JKABRO COc1cc(C[NH2+]CCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195451 522455999 /nfs/dbraw/zinc/45/59/99/522455999.db2.gz GRQZJZQMYKSZCG-UHFFFAOYSA-N 1 0 460.799 6.022 40 0 JKABRO COc1cc(C[NH2+]CCc2ccccc2F)cc(Br)c1OCc1ccc(F)cc1 ZINC000016195533 522456641 /nfs/dbraw/zinc/45/66/41/522456641.db2.gz RAIXQOLQJCCBGK-UHFFFAOYSA-N 1 0 462.334 5.647 40 0 JKABRO COc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000016195753 522459935 /nfs/dbraw/zinc/45/99/35/522459935.db2.gz AIRBCEREEFFJHP-OAQYLSRUSA-N 1 0 476.798 5.513 40 0 JKABRO COc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195467 522467777 /nfs/dbraw/zinc/46/77/77/522467777.db2.gz CUOUYCVBWNOLGD-UHFFFAOYSA-N 1 0 452.801 6.041 40 0 JKABRO COc1cc(C[NH2+]Cc2ccccc2Cl)cc(Br)c1OCc1ccccc1Cl ZINC000016195786 522468234 /nfs/dbraw/zinc/46/82/34/522468234.db2.gz UHKZFEKAAPWJPC-UHFFFAOYSA-N 1 0 481.217 6.633 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1 ZINC000016216584 523974922 /nfs/dbraw/zinc/97/49/22/523974922.db2.gz JJSMMHHNBNOONA-UHFFFAOYSA-N 1 0 490.825 6.031 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1OC ZINC000016227392 523975633 /nfs/dbraw/zinc/97/56/33/523975633.db2.gz YRCJUONBLKDRAI-UHFFFAOYSA-N 1 0 476.400 5.931 40 0 JKABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)cc2)C1 ZINC000022510411 524091660 /nfs/dbraw/zinc/09/16/60/524091660.db2.gz OGYUDQCRGAMJGB-KRWDZBQOSA-N 1 0 451.463 5.889 40 0 JKABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)NCCSCc3c(Cl)cccc3Cl)cc2)C1 ZINC000044786601 524091677 /nfs/dbraw/zinc/09/16/77/524091677.db2.gz BXJICBULCJTMQR-KRWDZBQOSA-N 1 0 451.463 5.889 40 0 JKABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1 ZINC000020489577 524231800 /nfs/dbraw/zinc/23/18/00/524231800.db2.gz VXEXBRDNLVNRKP-RUZDIDTESA-N 1 0 467.657 5.466 40 0 JKABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)cc2)C1 ZINC000020483202 524233342 /nfs/dbraw/zinc/23/33/42/524233342.db2.gz XZSVLJLCXPCEJM-LJQANCHMSA-N 1 0 498.048 5.625 40 0 JKABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)cc2)C1 ZINC000022510406 524234144 /nfs/dbraw/zinc/23/41/44/524234144.db2.gz OGYUDQCRGAMJGB-QGZVFWFLSA-N 1 0 451.463 5.889 40 0 JKABRO Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000022534760 525272508 /nfs/dbraw/zinc/27/25/08/525272508.db2.gz FOQANZIPPLUDJS-FQEVSTJZSA-N 1 0 477.630 5.280 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2C)cc1 ZINC000044874259 525296857 /nfs/dbraw/zinc/29/68/57/525296857.db2.gz ZTWPBTZMOWLWCH-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO C[C@]12CC3CC([NH2+]Cc4c(OCc5ccc(Cl)cc5Cl)ccc5ccccc54)(C1)C[C@@](C)(C3)C2 ZINC000016605723 525341181 /nfs/dbraw/zinc/34/11/81/525341181.db2.gz YDCDGZHEGMYONF-ZVCXAUKASA-N 1 0 494.506 8.564 40 0 JKABRO C[C@]12CC3CC([NH2+]Cc4c(OCc5ccc(Cl)cc5)ccc5ccccc54)(C1)C[C@@](C)(C3)C2 ZINC000016605711 525341854 /nfs/dbraw/zinc/34/18/54/525341854.db2.gz ZXYNRDDYKIVUTK-HCWJTZRGSA-N 1 0 460.061 7.911 40 0 JKABRO c1ccc(CCN(CCc2ccccc2)CC[NH+](CCc2ccccc2)CCc2ccccc2)cc1 ZINC000022576682 526465057 /nfs/dbraw/zinc/46/50/57/526465057.db2.gz JEAUOTKIEPLQKD-UHFFFAOYSA-N 1 0 476.708 6.561 40 0 JKABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 ZINC000044781993 526655961 /nfs/dbraw/zinc/65/59/61/526655961.db2.gz UKHCGPFAZNKZQJ-UHFFFAOYSA-N 1 0 460.449 5.118 40 0 JKABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000044875239 526657246 /nfs/dbraw/zinc/65/72/46/526657246.db2.gz ISSTZINBHHUNGF-UHFFFAOYSA-N 1 0 498.048 5.057 40 0 JKABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000044873288 526657580 /nfs/dbraw/zinc/65/75/80/526657580.db2.gz XCHDQXKDHUODAT-UHFFFAOYSA-N 1 0 465.062 6.548 40 0 JKABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000044873359 526657763 /nfs/dbraw/zinc/65/77/63/526657763.db2.gz DKBCHLPDZLRHLH-PMERELPUSA-N 1 0 499.680 5.377 40 0 JKABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl ZINC000044875245 526657870 /nfs/dbraw/zinc/65/78/70/526657870.db2.gz AGRRHJDJBKNBSW-UHFFFAOYSA-N 1 0 498.048 5.057 40 0 JKABRO Clc1ccc(COc2ccc(Br)cc2C[NH2+]Cc2ccccc2)c(Cl)c1 ZINC000016480105 526951078 /nfs/dbraw/zinc/95/10/78/526951078.db2.gz FHQARGTWDKPDQR-UHFFFAOYSA-N 1 0 451.191 6.625 40 0 JKABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000016401415 527311853 /nfs/dbraw/zinc/31/18/53/527311853.db2.gz KXCNBBFTAYYNAS-UHFFFAOYSA-N 1 0 499.847 5.206 40 0 JKABRO Cn1nnnc1SCC[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000016363639 527659819 /nfs/dbraw/zinc/65/98/19/527659819.db2.gz KMLUOVUYFRBDQG-UHFFFAOYSA-N 1 0 474.417 5.131 40 0 JKABRO Cc1nc2ccccn2c(=O)c1CC[NH+]1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000000538333 553711095 /nfs/dbraw/zinc/71/10/95/553711095.db2.gz ZGUPMFYFHHSNFK-UHFFFAOYSA-N 1 0 471.551 5.422 40 0 in-man JKABRO CCc1cc([C@@H](c2ccc(OC)cc2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001298685 553940703 /nfs/dbraw/zinc/94/07/03/553940703.db2.gz ZBWCFPOHSCLXSF-RUZDIDTESA-N 1 0 463.647 5.298 40 0 JKABRO CCOc1ccc([C@H](c2cc(CC)sc2NC(=O)c2ccccc2)N2CC[NH+](CC)CC2)cc1 ZINC000001298694 553940717 /nfs/dbraw/zinc/94/07/17/553940717.db2.gz IYWWDHXCQXUWQY-AREMUKBSSA-N 1 0 477.674 5.688 40 0 JKABRO CCc1cc([C@H](c2ccc(F)cc2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001298714 553941125 /nfs/dbraw/zinc/94/11/25/553941125.db2.gz PYAIEIOACFLPPL-DEOSSOPVSA-N 1 0 451.611 5.429 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000001325956 553942232 /nfs/dbraw/zinc/94/22/32/553942232.db2.gz PAWWRYAYPOOXLI-JOCHJYFZSA-N 1 0 469.054 5.173 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000001332258 553947275 /nfs/dbraw/zinc/94/72/75/553947275.db2.gz NIXAVWULUJHARG-DEOSSOPVSA-N 1 0 476.690 5.445 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000001332248 553947336 /nfs/dbraw/zinc/94/73/36/553947336.db2.gz XTQODDXUJZLQJK-XMMPIXPASA-N 1 0 462.663 5.137 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001371368 553961690 /nfs/dbraw/zinc/96/16/90/553961690.db2.gz WCDMOCYWYYZVAN-HXUWFJFHSA-N 1 0 467.013 5.317 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001371374 553961719 /nfs/dbraw/zinc/96/17/19/553961719.db2.gz ZYDQYZNMBJKIJX-QFIPXVFZSA-N 1 0 467.013 5.317 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374269 553962708 /nfs/dbraw/zinc/96/27/08/553962708.db2.gz ORIHWOSIXKVEHE-MHZLTWQESA-N 1 0 496.590 5.164 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374255 553962730 /nfs/dbraw/zinc/96/27/30/553962730.db2.gz SNMAFAQGVCYCEK-XMMPIXPASA-N 1 0 458.610 5.040 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](CC)c3nnnn3Cc3ccco3)C3CCCCC3)cc2c1 ZINC000001374083 553962798 /nfs/dbraw/zinc/96/27/98/553962798.db2.gz CDMJNKOPMZALGE-VWLOTQADSA-N 1 0 474.609 5.004 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375046 553963043 /nfs/dbraw/zinc/96/30/43/553963043.db2.gz ZOTISCRAACNQRG-HSZRJFAPSA-N 1 0 478.666 5.492 40 0 JKABRO CC[C@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375059 553963060 /nfs/dbraw/zinc/96/30/60/553963060.db2.gz CLGDHAZNVGTDTH-XMMPIXPASA-N 1 0 476.650 5.462 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375025 553963068 /nfs/dbraw/zinc/96/30/68/553963068.db2.gz ZCXIWIKBIYXYAG-VWLOTQADSA-N 1 0 472.637 5.082 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374481 553963089 /nfs/dbraw/zinc/96/30/89/553963089.db2.gz IVVIDKZFZTYQBV-VWLOTQADSA-N 1 0 488.636 5.130 40 0 JKABRO C[N@@H+]1CCC[C@@H]1CCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc21 ZINC000001555744 553978035 /nfs/dbraw/zinc/97/80/35/553978035.db2.gz NXVAKNZKQLCDTC-OAHLLOKOSA-N 1 0 450.801 6.230 40 0 JKABRO CCCC[NH+](CCCC)CC[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000001568028 553978479 /nfs/dbraw/zinc/97/84/79/553978479.db2.gz VEMLETFDIKOZAV-SFHVURJKSA-N 1 0 450.467 6.598 40 0 JKABRO O=C(C[C@@H](c1ccccc1)[NH+]1CCCCC1)O[C@@H](c1ccccc1)c1ccc(Br)cc1 ZINC000001569388 553978825 /nfs/dbraw/zinc/97/88/25/553978825.db2.gz NYNLVNFKTSTEER-BDYUSTAISA-N 1 0 478.430 6.699 40 0 JKABRO CCCC[NH+](CCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(-c3ccccc3)cccc12 ZINC000001595097 553980205 /nfs/dbraw/zinc/98/02/05/553980205.db2.gz ADWFYVIJDPDVJI-PMERELPUSA-N 1 0 487.087 8.158 40 0 JKABRO CCCCSc1ccc([C@@H](SCC[NH+](CC)CC)c2cccc(Br)c2)cc1 ZINC000001713955 553984248 /nfs/dbraw/zinc/98/42/48/553984248.db2.gz OGKFFQNCNPBPNA-HSZRJFAPSA-N 1 0 466.554 7.506 40 0 JKABRO O=C(COc1ccc(Cl)c(Cl)c1)Nc1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1 ZINC000001750217 553985776 /nfs/dbraw/zinc/98/57/76/553985776.db2.gz BJJNHDXKMSVOMG-UHFFFAOYSA-O 1 0 457.164 5.654 40 0 JKABRO CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC[N@@H+]5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000002131033 554060324 /nfs/dbraw/zinc/06/03/24/554060324.db2.gz IQWDZXKZGAIZNS-GHENGAGESA-N 1 0 483.737 6.578 40 0 JKABRO CC[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000002149739 554068699 /nfs/dbraw/zinc/06/86/99/554068699.db2.gz TXVNNFDXQZFMBQ-WEUIACGGSA-N 1 0 464.993 5.915 40 0 JKABRO CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CC[N@@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000002226158 554103510 /nfs/dbraw/zinc/10/35/10/554103510.db2.gz MDVLMXTZTAIPGX-FYSMJZIKSA-N 1 0 490.442 5.336 40 0 JKABRO CCOc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCC(C)CC2)cc1 ZINC000002546393 554234997 /nfs/dbraw/zinc/23/49/97/554234997.db2.gz SEODBAJZOYYCIR-SANMLTNESA-N 1 0 462.659 6.837 40 0 JKABRO Cc1sc(NC(=O)c2ccccc2)c([C@H](c2cccc(Cl)c2)[NH+]2CCC(C)CC2)c1C ZINC000002546522 554235029 /nfs/dbraw/zinc/23/50/29/554235029.db2.gz LASXQMIOBATASN-DEOSSOPVSA-N 1 0 453.051 7.092 40 0 JKABRO Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2ccccc2Cl)[NH+]2CCC(C)CC2)c1C ZINC000002546508 554235052 /nfs/dbraw/zinc/23/50/52/554235052.db2.gz NUZYGFCEAUPIKH-XMMPIXPASA-N 1 0 453.051 7.092 40 0 JKABRO Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(C)cc2)[NH+]2CCC(Cc3ccccc3)CC2)c1C ZINC000002667940 554278893 /nfs/dbraw/zinc/27/88/93/554278893.db2.gz BOOVKYNGARUIJD-LJAQVGFWSA-N 1 0 498.692 7.563 40 0 JKABRO CC[NH+](CC)CCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F ZINC000002754852 554327934 /nfs/dbraw/zinc/32/79/34/554327934.db2.gz XCWMALQKDHTIRL-HOTGVXAUSA-N 1 0 492.373 5.312 40 0 JKABRO O=c1[nH]c2cc(Cl)ccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000004215428 554476352 /nfs/dbraw/zinc/47/63/52/554476352.db2.gz JCZYXTVBWHAWLL-UHFFFAOYSA-N 1 0 496.001 6.510 40 0 in-man JKABRO CCCCC[NH+](CCCCC)CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@H]12 ZINC000004804093 554482214 /nfs/dbraw/zinc/48/22/14/554482214.db2.gz WMBWPJZWAYTXBH-XIMCBQERSA-N 1 0 485.797 8.347 40 0 JKABRO O=C(Nc1cccc(Cl)c1)OC[C@@H](C[NH+]1CCCCC1)OC(=O)Nc1cccc(Cl)c1 ZINC000004803256 554482246 /nfs/dbraw/zinc/48/22/46/554482246.db2.gz REARRABFLTYFOA-HXUWFJFHSA-N 1 0 466.365 5.645 40 0 JKABRO CCCCC[NH+](CCCCC)CC(=O)OC[C@@]1(C)CCC[C@@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@H]12 ZINC000004804092 554482260 /nfs/dbraw/zinc/48/22/60/554482260.db2.gz WMBWPJZWAYTXBH-XPZSDMQCSA-N 1 0 485.797 8.347 40 0 JKABRO CCCC[C@H](CC)C[NH+](CCOC(=O)c1cc2ccccc2oc1=O)C[C@@H](CC)CCCC ZINC000004886803 554482870 /nfs/dbraw/zinc/48/28/70/554482870.db2.gz YTZKWELADWOJDI-GOTSBHOMSA-N 1 0 457.655 6.685 40 0 JKABRO C[NH+]1[C@H](CC(O)(c2ccccc2)c2ccccc2)CCC[C@H]1CC(O)(c1ccccc1)c1ccccc1 ZINC000005046308 554485733 /nfs/dbraw/zinc/48/57/33/554485733.db2.gz PLTQDLKETZLMFE-ACHIHNKUSA-N 1 0 491.675 6.492 40 0 JKABRO CC[N@@H+]1CCC[C@H](Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc3ccc(Cl)cc32)C1 ZINC000005106014 554486879 /nfs/dbraw/zinc/48/68/79/554486879.db2.gz PQFAFWJBAOARNU-INIZCTEOSA-N 1 0 450.801 6.230 40 0 JKABRO CC[N@@H+]1CCC[C@H](Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc3ccc(Cl)cc32)C1 ZINC000005105957 554486908 /nfs/dbraw/zinc/48/69/08/554486908.db2.gz CLNJAJQEVNAMSW-HNNXBMFYSA-N 1 0 450.801 6.230 40 0 JKABRO Cn1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3cc5ccccc5s3)c4=O)C2)c2ccccc21 ZINC000005396231 554489608 /nfs/dbraw/zinc/48/96/08/554489608.db2.gz QHHIMBUXCDWULT-PZJWPPBQSA-N 1 0 465.622 5.841 40 0 biogenic,in-vitro JKABRO CCOC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1SCC[NH+]1CCCCC1 ZINC000005733616 554493158 /nfs/dbraw/zinc/49/31/58/554493158.db2.gz QMTUMNZZJKUEFZ-UHFFFAOYSA-N 1 0 495.670 5.112 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000006078170 554503164 /nfs/dbraw/zinc/50/31/64/554503164.db2.gz SJDKQIQWCQSQGI-UHFFFAOYSA-N 1 0 480.678 5.084 40 0 JKABRO CCOc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 ZINC000006078373 554503436 /nfs/dbraw/zinc/50/34/36/554503436.db2.gz ZHTYXMCMLXYPFE-UHFFFAOYSA-N 1 0 480.678 5.084 40 0 JKABRO CCc1ccc(NC(=S)N(CCC[NH+](CC)CC)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 ZINC000006134832 554506751 /nfs/dbraw/zinc/50/67/51/554506751.db2.gz QLQIDQMBWPZTNN-UHFFFAOYSA-N 1 0 478.706 5.584 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)Nc3cccc(C)c3)cc2c1 ZINC000006135022 554506973 /nfs/dbraw/zinc/50/69/73/554506973.db2.gz NZOSIUPXYWZFIM-UHFFFAOYSA-N 1 0 464.679 5.330 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)Nc3ccccc3)cc2c1 ZINC000006135026 554506983 /nfs/dbraw/zinc/50/69/83/554506983.db2.gz DLHMTMZVXBMSRP-UHFFFAOYSA-N 1 0 450.652 5.021 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)Nc3ccccc3CC)cc2c1 ZINC000006135032 554507004 /nfs/dbraw/zinc/50/70/04/554507004.db2.gz PRKGHCJNMFLRMY-UHFFFAOYSA-N 1 0 478.706 5.584 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000006162587 554514055 /nfs/dbraw/zinc/51/40/55/554514055.db2.gz NHYNTOHUBCRTFG-JOCHJYFZSA-N 1 0 478.706 5.315 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000006193336 554517336 /nfs/dbraw/zinc/51/73/36/554517336.db2.gz KQHZTWVBGXBHAH-UHFFFAOYSA-N 1 0 471.070 5.339 40 0 JKABRO COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCCCC3)cc2)cc1Cl ZINC000006288738 554527427 /nfs/dbraw/zinc/52/74/27/554527427.db2.gz ILMRXQIEWLIWEM-UHFFFAOYSA-N 1 0 452.407 5.115 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)COc1ccc(C)cc1)c1nc(-c2ccc(OC)cc2)cs1 ZINC000006511292 554548375 /nfs/dbraw/zinc/54/83/75/554548375.db2.gz SKJVDRSJQMIXNC-UHFFFAOYSA-N 1 0 467.635 5.271 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)c1ccc(OC)cc1)c1nc(-c2ccc(OC)cc2)cs1 ZINC000006511304 554548382 /nfs/dbraw/zinc/54/83/82/554548382.db2.gz DHKXDKGYBXRXQV-UHFFFAOYSA-N 1 0 453.608 5.206 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)c1ccccc1Cl)c1nc(-c2cc(OC)ccc2OC)cs1 ZINC000006511266 554548403 /nfs/dbraw/zinc/54/84/03/554548403.db2.gz DLOLNNXYHUFZCS-UHFFFAOYSA-N 1 0 488.053 5.859 40 0 JKABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2)c1 ZINC000009063040 554880428 /nfs/dbraw/zinc/88/04/28/554880428.db2.gz PYPPLMNLTRIWHA-QFIPXVFZSA-N 1 0 455.602 5.337 40 0 JKABRO O=C(Nc1ccc(CSc2ccccc2)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063303 554881008 /nfs/dbraw/zinc/88/10/08/554881008.db2.gz IYBATFNVRVITTI-UHFFFAOYSA-N 1 0 451.035 6.483 40 0 JKABRO O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009063410 554881030 /nfs/dbraw/zinc/88/10/30/554881030.db2.gz OZVSVZNSCWWOOG-UHFFFAOYSA-N 1 0 454.014 5.253 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4cccc(Cl)c4)CC3)cc2)cc1 ZINC000009063330 554881050 /nfs/dbraw/zinc/88/10/50/554881050.db2.gz ZHRJRBFHPVJDEF-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO O=C(NCCSCc1c(F)cccc1Cl)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063311 554881094 /nfs/dbraw/zinc/88/10/94/554881094.db2.gz RRYQZADYLOYUSJ-UHFFFAOYSA-N 1 0 455.426 5.394 40 0 JKABRO C[N@H+]1[C@@H]2CC[C@H]1CC(N(CCc1c[nH]c3ccccc13)C(=O)c1cc(Cl)cc(Cl)c1)C2 ZINC000013361730 555387339 /nfs/dbraw/zinc/38/73/39/555387339.db2.gz GFEFZOCTULCHSB-CBQGHPETSA-N 1 0 456.417 5.785 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494790 555406335 /nfs/dbraw/zinc/40/63/35/555406335.db2.gz BGPBDYROPRFVIN-MUUNZHRXSA-N 1 0 492.627 5.333 40 0 JKABRO CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494821 555406400 /nfs/dbraw/zinc/40/64/00/555406400.db2.gz OKZHVIUPUMBWGN-HHHXNRCGSA-N 1 0 498.675 6.099 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494819 555406452 /nfs/dbraw/zinc/40/64/52/555406452.db2.gz SLXYNJGXDDVQIE-SANMLTNESA-N 1 0 484.648 5.708 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494822 555406460 /nfs/dbraw/zinc/40/64/60/555406460.db2.gz OKZHVIUPUMBWGN-MHZLTWQESA-N 1 0 498.675 6.099 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494990 555406887 /nfs/dbraw/zinc/40/68/87/555406887.db2.gz RFXOKQYPLZQEBU-SANMLTNESA-N 1 0 488.611 5.621 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498527 555421498 /nfs/dbraw/zinc/42/14/98/555421498.db2.gz OUJUMELNPLSWRN-VWLOTQADSA-N 1 0 462.642 5.470 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498512 555421597 /nfs/dbraw/zinc/42/15/97/555421597.db2.gz XAEKGHGULIUWNT-RUZDIDTESA-N 1 0 462.642 5.470 40 0 JKABRO Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@@H](c2nnnn2C2CCCC2)C(C)C)cc1 ZINC000013498563 555422084 /nfs/dbraw/zinc/42/20/84/555422084.db2.gz IIPAUXUWFXYWRS-HHHXNRCGSA-N 1 0 484.648 5.646 40 0 JKABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)cc2c1 ZINC000013498636 555423079 /nfs/dbraw/zinc/42/30/79/555423079.db2.gz KTTJIBFMVZNPEM-RUZDIDTESA-N 1 0 478.641 5.170 40 0 JKABRO Cc1cc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498869 555425525 /nfs/dbraw/zinc/42/55/25/555425525.db2.gz JWGPGPRRYSJHMU-MHZLTWQESA-N 1 0 484.648 5.646 40 0 JKABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013498864 555425567 /nfs/dbraw/zinc/42/55/67/555425567.db2.gz FQMAEEXJQHMOFR-RUZDIDTESA-N 1 0 478.685 5.809 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@@H](c3nnnn3C3CCCC3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498880 555425582 /nfs/dbraw/zinc/42/55/82/555425582.db2.gz CYZNENRUFNUIHX-RUZDIDTESA-N 1 0 462.642 5.388 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498863 555425636 /nfs/dbraw/zinc/42/56/36/555425636.db2.gz ZOTKPPAGMBHHHX-DEOSSOPVSA-N 1 0 492.693 5.738 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013499005 555427108 /nfs/dbraw/zinc/42/71/08/555427108.db2.gz FVIVFHJYOHHRBG-QHCPKHFHSA-N 1 0 450.631 5.028 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013499096 555428027 /nfs/dbraw/zinc/42/80/27/555428027.db2.gz RWAXRGZUYFNZSC-AREMUKBSSA-N 1 0 488.636 5.305 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499283 555429958 /nfs/dbraw/zinc/42/99/58/555429958.db2.gz MBZKZYQSIUGTKQ-XMMPIXPASA-N 1 0 464.658 5.644 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499313 555430373 /nfs/dbraw/zinc/43/03/73/555430373.db2.gz KTQNLGCAUMKZFE-HHHXNRCGSA-N 1 0 484.648 5.547 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499457 555431666 /nfs/dbraw/zinc/43/16/66/555431666.db2.gz WZSYYAUHYGIOOG-XMMPIXPASA-N 1 0 464.658 5.563 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499456 555431791 /nfs/dbraw/zinc/43/17/91/555431791.db2.gz UBBJZDUMSGDTGH-VWLOTQADSA-N 1 0 478.685 5.953 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499580 555432976 /nfs/dbraw/zinc/43/29/76/555432976.db2.gz QTFSLPJJGMZTIX-SANMLTNESA-N 1 0 476.669 5.923 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013499662 555433886 /nfs/dbraw/zinc/43/38/86/555433886.db2.gz NDEPJAXMHFDXOP-VWLOTQADSA-N 1 0 488.636 5.449 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 ZINC000013499640 555434067 /nfs/dbraw/zinc/43/40/67/555434067.db2.gz DKIMAOSSPUGSFN-VWLOTQADSA-N 1 0 476.669 5.923 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500061 555435941 /nfs/dbraw/zinc/43/59/41/555435941.db2.gz BNYBTGKBEBJULR-HSZRJFAPSA-N 1 0 464.658 5.563 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500064 555436021 /nfs/dbraw/zinc/43/60/21/555436021.db2.gz IWCMBSNSPGEBIC-DEOSSOPVSA-N 1 0 462.642 5.533 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500103 555436410 /nfs/dbraw/zinc/43/64/10/555436410.db2.gz WFCGHANAMXXHHL-RUZDIDTESA-N 1 0 488.611 5.296 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500078 555436464 /nfs/dbraw/zinc/43/64/64/555436464.db2.gz SMCKRYOEVNADJA-DEOSSOPVSA-N 1 0 478.685 5.953 40 0 JKABRO CCC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500076 555436484 /nfs/dbraw/zinc/43/64/84/555436484.db2.gz QZFZWNILDMXKEF-MHZLTWQESA-N 1 0 498.675 5.660 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500081 555436535 /nfs/dbraw/zinc/43/65/35/555436535.db2.gz BUBCZMHZCPTFLO-AREMUKBSSA-N 1 0 490.696 6.313 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500102 555436544 /nfs/dbraw/zinc/43/65/44/555436544.db2.gz HDGCRARFALZVGM-VWLOTQADSA-N 1 0 470.621 5.157 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500156 555437264 /nfs/dbraw/zinc/43/72/64/555437264.db2.gz NLJLVBGFQNECTJ-VWLOTQADSA-N 1 0 462.642 5.614 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013500201 555437638 /nfs/dbraw/zinc/43/76/38/555437638.db2.gz HJYHFZXACLNYIU-HSZRJFAPSA-N 1 0 492.624 5.035 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCCC3)cc2c1 ZINC000013500285 555438585 /nfs/dbraw/zinc/43/85/85/555438585.db2.gz VACXHENVIODUJB-DEOSSOPVSA-N 1 0 480.657 5.200 40 0 JKABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013500353 555439267 /nfs/dbraw/zinc/43/92/67/555439267.db2.gz CSRDNUBFMNBMPT-RUZDIDTESA-N 1 0 490.627 5.507 40 0 JKABRO Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000013500356 555439273 /nfs/dbraw/zinc/43/92/73/555439273.db2.gz XWXJGWHVIPPESH-SANMLTNESA-N 1 0 488.611 5.477 40 0 JKABRO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)cc2c1 ZINC000013500591 555441670 /nfs/dbraw/zinc/44/16/70/555441670.db2.gz FEYGIOYZAGUQAK-MHZLTWQESA-N 1 0 484.648 5.322 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500589 555441873 /nfs/dbraw/zinc/44/18/73/555441873.db2.gz XVCGLINRVZSSLO-DEOSSOPVSA-N 1 0 464.658 5.418 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500625 555442105 /nfs/dbraw/zinc/44/21/05/555442105.db2.gz QSYDFCOSGYKCGR-QHCPKHFHSA-N 1 0 450.631 5.110 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCC3)cc2c1 ZINC000013500641 555442119 /nfs/dbraw/zinc/44/21/19/555442119.db2.gz PHIBWJWLRNKNJL-MHZLTWQESA-N 1 0 484.648 5.208 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501093 555447339 /nfs/dbraw/zinc/44/73/39/555447339.db2.gz VRKSPUYSCDTPLK-DEOSSOPVSA-N 1 0 474.609 5.059 40 0 JKABRO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501122 555447790 /nfs/dbraw/zinc/44/77/90/555447790.db2.gz FTGGCISFBUTVQQ-XMMPIXPASA-N 1 0 462.642 5.614 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501165 555448062 /nfs/dbraw/zinc/44/80/62/555448062.db2.gz BXFSMEWQPZDQFU-SANMLTNESA-N 1 0 488.611 5.296 40 0 JKABRO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013501210 555448289 /nfs/dbraw/zinc/44/82/89/555448289.db2.gz CGUZTHHYTDSERG-HSZRJFAPSA-N 1 0 492.624 5.035 40 0 JKABRO Cc1sc(NC(=O)C[N@@H+](C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1 ZINC000013565803 555502902 /nfs/dbraw/zinc/50/29/02/555502902.db2.gz DWVOTTQIHFIFPB-UHFFFAOYSA-N 1 0 494.705 5.791 40 0 JKABRO C[N@H+](CC(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CCCCC2)cs1)C1CCCCC1 ZINC000013565802 555502919 /nfs/dbraw/zinc/50/29/19/555502919.db2.gz UVNNNSQKJWVLCC-UHFFFAOYSA-N 1 0 480.678 5.483 40 0 JKABRO CC12C(=O)C([C@H](c3ccccc3)N[C@@H]1c1ccccc1)[C@@H](c1ccccc1)[NH2+][C@@H]2c1ccccc1 ZINC000013574032 555512456 /nfs/dbraw/zinc/51/24/56/555512456.db2.gz CRZYYNZUSNTEQP-PPACPNATSA-N 1 0 458.605 6.350 40 0 JKABRO CCOc1cccc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1Cl ZINC000013729762 555602870 /nfs/dbraw/zinc/60/28/70/555602870.db2.gz ZVLBLVOHFKSENJ-AOXVDABRSA-N 1 0 454.054 7.012 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCC(C)CC4)cc3)cc2)c(C)c1 ZINC000020043235 555615037 /nfs/dbraw/zinc/61/50/37/555615037.db2.gz UHIVYOHDRLIVIO-UHFFFAOYSA-N 1 0 491.657 5.588 40 0 JKABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)NCCSCc3ccc(Cl)cc3Cl)cc2)C1 ZINC000020106148 555639633 /nfs/dbraw/zinc/63/96/33/555639633.db2.gz JJRXHLQWYOEOCO-KRWDZBQOSA-N 1 0 451.463 5.889 40 0 JKABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)cc2)C1 ZINC000020112221 555649635 /nfs/dbraw/zinc/64/96/35/555649635.db2.gz FCDNAPDEHMPKRW-QFIPXVFZSA-N 1 0 455.602 5.143 40 0 JKABRO c1ccc(-c2nsc3c2ncnc3N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000020150941 555667584 /nfs/dbraw/zinc/66/75/84/555667584.db2.gz QGHWEVDJWKCICP-UHFFFAOYSA-N 1 0 463.610 5.665 40 0 JKABRO Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nc12 ZINC000014025557 555674406 /nfs/dbraw/zinc/67/44/06/555674406.db2.gz AQSSMEORRLJZLU-UHFFFAOYSA-N 1 0 475.980 5.577 40 0 JKABRO Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)c1 ZINC000010315206 555682001 /nfs/dbraw/zinc/68/20/01/555682001.db2.gz ZCWHHHCOEVDPOM-UHFFFAOYSA-N 1 0 477.630 5.342 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)cc1C ZINC000010328870 555686918 /nfs/dbraw/zinc/68/69/18/555686918.db2.gz OSPZMTQGRWDBTO-UHFFFAOYSA-N 1 0 477.630 5.342 40 0 JKABRO O=C(NCc1ccc(Cl)cc1Cl)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000020239928 555734507 /nfs/dbraw/zinc/73/45/07/555734507.db2.gz IGMHCKKDZCYTOM-UHFFFAOYSA-N 1 0 467.440 6.378 40 0 JKABRO O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020241754 555737232 /nfs/dbraw/zinc/73/72/32/555737232.db2.gz KFIKFAKVYRBQNM-UHFFFAOYSA-N 1 0 463.581 6.053 40 0 JKABRO O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020241816 555737651 /nfs/dbraw/zinc/73/76/51/555737651.db2.gz BLUBORPJEITTEF-UHFFFAOYSA-N 1 0 477.608 6.049 40 0 JKABRO Cc1nc(-c2ccccc2)cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CN(Cc2ccco2)Cc2ccco2)n1 ZINC000020462759 555791441 /nfs/dbraw/zinc/79/14/41/555791441.db2.gz JAVOAZRHNGRFDI-XFAFFCHDSA-N 1 0 468.601 5.518 40 0 biogenic,in-vitro JKABRO CCOC(=O)c1c2cc(O)c(Br)cc2n(C2CCCCC2)c1C[NH+](CC)CC ZINC000014943897 555841514 /nfs/dbraw/zinc/84/15/14/555841514.db2.gz JKIKSRFGKSSCPM-UHFFFAOYSA-N 1 0 451.405 5.633 40 0 JKABRO COc1cc2c(cc1OCc1ccccc1)[C@@H](Cc1ccc(OCc3ccccc3)c(O)c1)[NH2+]CC2 ZINC000022051225 555866330 /nfs/dbraw/zinc/86/63/30/555866330.db2.gz YGHRGQANRRAZHV-HHHXNRCGSA-N 1 0 481.592 5.988 40 0 in-vitro JKABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1F ZINC000022073695 555870229 /nfs/dbraw/zinc/87/02/29/555870229.db2.gz GRSRZFVRVZGERG-IHAPDJFTSA-N 1 0 458.017 6.761 40 0 JKABRO COc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022073698 555870244 /nfs/dbraw/zinc/87/02/44/555870244.db2.gz JWVIBJMSIUEPFU-UHFFFAOYSA-N 1 0 490.869 6.604 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1F ZINC000022073667 555870271 /nfs/dbraw/zinc/87/02/71/555870271.db2.gz KMTJEMRSHROSMZ-DKODJIDWSA-N 1 0 472.044 7.151 40 0 JKABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1F ZINC000022073693 555870336 /nfs/dbraw/zinc/87/03/36/555870336.db2.gz GRSRZFVRVZGERG-AWYKWWOESA-N 1 0 458.017 6.761 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1Cl ZINC000022073651 555870355 /nfs/dbraw/zinc/87/03/55/555870355.db2.gz KUBGWRGSLRUMTO-DKODJIDWSA-N 1 0 488.499 7.666 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1F ZINC000022073665 555870365 /nfs/dbraw/zinc/87/03/65/555870365.db2.gz KMTJEMRSHROSMZ-CBKZDSQWSA-N 1 0 472.044 7.151 40 0 JKABRO CCOc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccccc1 ZINC000022073792 555870370 /nfs/dbraw/zinc/87/03/70/555870370.db2.gz JRQAXFMFVMIMBM-UHFFFAOYSA-N 1 0 470.451 6.341 40 0 JKABRO C[C@@H]([NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000022073946 555870510 /nfs/dbraw/zinc/87/05/10/555870510.db2.gz RYOAHTNASNMCJM-KRGUIMPISA-N 1 0 478.891 7.920 40 0 JKABRO Clc1ccc(COc2ccc(Br)cc2C[NH2+]C23CC4CC(CC(C4)C2)C3)c(Cl)c1 ZINC000022073822 555870608 /nfs/dbraw/zinc/87/06/08/555870608.db2.gz CAEJUACRNJQSQN-UHFFFAOYSA-N 1 0 495.288 7.393 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000022074165 555870999 /nfs/dbraw/zinc/87/09/99/555870999.db2.gz GLIAZQHBNOZCKU-KRWDZBQOSA-N 1 0 474.826 6.931 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022074177 555871079 /nfs/dbraw/zinc/87/10/79/555871079.db2.gz PYAQKKVAWAEOFE-KRWDZBQOSA-N 1 0 458.371 6.417 40 0 JKABRO COc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCc1ccccc1Cl ZINC000022076293 555871193 /nfs/dbraw/zinc/87/11/93/555871193.db2.gz PNQUSEDJDAGCJI-UHFFFAOYSA-N 1 0 466.847 6.893 40 0 JKABRO CCOc1cc(C[NH2+]C(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccc(F)cc1 ZINC000022076272 555871294 /nfs/dbraw/zinc/87/12/94/555871294.db2.gz KREINFMXPTZQJD-UHFFFAOYSA-N 1 0 466.435 6.870 40 0 JKABRO CCOc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022076314 555871304 /nfs/dbraw/zinc/87/13/04/555871304.db2.gz DMBOAYWHSNFHIC-UHFFFAOYSA-N 1 0 464.419 6.768 40 0 JKABRO COc1ccc(C[NH2+]Cc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1 ZINC000022076735 555871503 /nfs/dbraw/zinc/87/15/03/555871503.db2.gz FRTKQHROQWCTGU-UHFFFAOYSA-N 1 0 476.798 5.989 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022076725 555871568 /nfs/dbraw/zinc/87/15/68/555871568.db2.gz YPXQBVNDQZLEMT-UHFFFAOYSA-N 1 0 464.820 7.223 40 0 JKABRO COc1cc(C[NH2+]Cc2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022076727 555871631 /nfs/dbraw/zinc/87/16/31/555871631.db2.gz IYKKBSQPEKGPRN-UHFFFAOYSA-N 1 0 450.793 6.833 40 0 JKABRO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCc1cccnc1 ZINC000022076912 555871989 /nfs/dbraw/zinc/87/19/89/555871989.db2.gz ZHGXVCNOBLQTFC-FMLGTGLNSA-N 1 0 485.466 6.270 40 0 JKABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108153 555875245 /nfs/dbraw/zinc/87/52/45/555875245.db2.gz ROVXCJDCOSGXEU-FWMRXGEISA-N 1 0 487.648 5.253 40 0 JKABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108147 555875319 /nfs/dbraw/zinc/87/53/19/555875319.db2.gz ROVXCJDCOSGXEU-IQLHJDJVSA-N 1 0 487.648 5.253 40 0 JKABRO Clc1ccc(COc2ccccc2C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1 ZINC000022108745 555875583 /nfs/dbraw/zinc/87/55/83/555875583.db2.gz HIZHHJLELOSDAB-UHFFFAOYSA-N 1 0 466.010 5.167 40 0 JKABRO Clc1ccccc1COc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1 ZINC000022108773 555875665 /nfs/dbraw/zinc/87/56/65/555875665.db2.gz FJUANRXNEFFMCY-UHFFFAOYSA-N 1 0 466.010 5.167 40 0 JKABRO Clc1ccccc1COc1cccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1 ZINC000022108912 555875772 /nfs/dbraw/zinc/87/57/72/555875772.db2.gz ZDMSOIUCXHOIFK-UHFFFAOYSA-N 1 0 466.010 5.167 40 0 JKABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccccc1 ZINC000022108954 555875859 /nfs/dbraw/zinc/87/58/59/555875859.db2.gz UCKMKHLKEXFOAV-UHFFFAOYSA-N 1 0 496.036 5.175 40 0 JKABRO CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1Cc1nccc2cc(OC)c(OC)cc21 ZINC000015150982 555880837 /nfs/dbraw/zinc/88/08/37/555880837.db2.gz MBYXEBXZARTUSS-QLWBXOBMSA-N 1 0 476.617 5.457 40 0 biogenic,in-vitro JKABRO Cc1cc2c(cc1Br)C(=O)[C@@](C[NH+]1CCCC1)(Sc1ccc(Cl)cc1)CO2 ZINC000015229097 555888328 /nfs/dbraw/zinc/88/83/28/555888328.db2.gz USSKLJUEWVZGCR-NRFANRHFSA-N 1 0 466.828 5.613 40 0 JKABRO O=C1c2cc(Br)cc(Br)c2OC[C@]1(C[NH+]1CCCC1)Sc1ccccc1 ZINC000015229103 555888414 /nfs/dbraw/zinc/88/84/14/555888414.db2.gz PBVALLOVMRZTCE-FQEVSTJZSA-N 1 0 497.252 5.414 40 0 JKABRO Cc1cc2c(cc1Br)C(=O)[C@](C[N@H+]1CCC[C@H](C)C1)(Sc1ccccc1)CO2 ZINC000015229083 555888441 /nfs/dbraw/zinc/88/84/41/555888441.db2.gz BJMSWBIHQDIOAG-QMHKHESXSA-N 1 0 460.437 5.596 40 0 JKABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)N1CCC(Cc2ccccc2)CC1 ZINC000015673310 555932697 /nfs/dbraw/zinc/93/26/97/555932697.db2.gz SOBSSHZRVVLCQE-DQEYMECFSA-N 1 0 475.608 5.120 40 0 biogenic,in-vitro JKABRO CC[NH+](CC)Cc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1 ZINC000022536804 555933601 /nfs/dbraw/zinc/93/36/01/555933601.db2.gz UHHGAWMBIHZHGJ-UHFFFAOYSA-N 1 0 454.821 5.071 40 0 JKABRO Cc1nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1Cc1ccc(C(C)C)cc1 ZINC000022751107 555952440 /nfs/dbraw/zinc/95/24/40/555952440.db2.gz RPTUVNAPRMODQQ-UHFFFAOYSA-N 1 0 492.667 5.704 40 0 JKABRO Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccccc3N3CC[NH+](C)CC3)o2)cc1Cl ZINC000022754427 555953393 /nfs/dbraw/zinc/95/33/93/555953393.db2.gz FUFLCMIPUNAYKW-ZRDIBKRKSA-N 1 0 495.048 5.187 40 0 JKABRO CC[NH+](CC)Cc1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1 ZINC000022755808 555954073 /nfs/dbraw/zinc/95/40/73/555954073.db2.gz GIVHVGQEMPFIPJ-DHZHZOJOSA-N 1 0 496.243 5.714 40 0 JKABRO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cccc(Cl)c1Cl ZINC000022820294 555955039 /nfs/dbraw/zinc/95/50/39/555955039.db2.gz NJCMMKYNEFEKKQ-UHFFFAOYSA-N 1 0 499.467 5.442 40 0 JKABRO CC[NH+](CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc(OC)c(OC)c2)nc2cccc(Cl)c21 ZINC000012411604 555976793 /nfs/dbraw/zinc/97/67/93/555976793.db2.gz FWUQJYNVJGGUFG-IDCODDLRSA-N 1 0 483.056 6.393 40 0 JKABRO Cc1ccc([C@H](c2nnnn2C(C)(C)C)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022928699 555979682 /nfs/dbraw/zinc/97/96/82/555979682.db2.gz BBDMMYPGFUHCEP-MUUNZHRXSA-N 1 0 480.660 5.233 40 0 JKABRO Cc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022928702 555979845 /nfs/dbraw/zinc/97/98/45/555979845.db2.gz BBDMMYPGFUHCEP-NDEPHWFRSA-N 1 0 480.660 5.233 40 0 JKABRO CC[NH+]1CCN([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccccc2Cl)CC1 ZINC000023292205 556038266 /nfs/dbraw/zinc/03/82/66/556038266.db2.gz XREUTNJPJDDAMN-DEOSSOPVSA-N 1 0 468.066 5.998 40 0 JKABRO CCOc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)N2CC[NH+](CC)CC2)cc1 ZINC000023292168 556038337 /nfs/dbraw/zinc/03/83/37/556038337.db2.gz CLSQDBSQSPLLCD-AREMUKBSSA-N 1 0 477.674 5.743 40 0 JKABRO C[C@H]1C[N@H+](CCCCOC(=O)Nc2ccc(Cl)cc2)CCN1C(c1ccccc1)c1ccccc1 ZINC000023477109 556074674 /nfs/dbraw/zinc/07/46/74/556074674.db2.gz QNNZRKNZDUMJLT-QHCPKHFHSA-N 1 0 492.063 6.464 40 0 JKABRO O=C(C[NH+]1CCC(n2c3ccccc3nc2C(F)(F)F)CC1)N(C1CCCCC1)C1CCCCC1 ZINC000012640227 556096136 /nfs/dbraw/zinc/09/61/36/556096136.db2.gz PFQQPCODSWIPBL-UHFFFAOYSA-N 1 0 490.614 6.186 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012705961 556103614 /nfs/dbraw/zinc/10/36/14/556103614.db2.gz LVBJFFBXIGYZDC-UHFFFAOYSA-N 1 0 455.002 5.174 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012705948 556103624 /nfs/dbraw/zinc/10/36/24/556103624.db2.gz QXQXLFNRRDMDLP-UHFFFAOYSA-N 1 0 455.002 5.174 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012705997 556103768 /nfs/dbraw/zinc/10/37/68/556103768.db2.gz GJOCBPFTAKTAGW-UHFFFAOYSA-N 1 0 469.029 5.564 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCC[N@@H+]3CC)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000012708900 556104117 /nfs/dbraw/zinc/10/41/17/556104117.db2.gz FMXYUIXAENODJD-FQEVSTJZSA-N 1 0 483.012 5.099 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCC[N@@H+]3CC)C(=O)Nc3ccc(Cl)cc3)cc2c1 ZINC000012708929 556104142 /nfs/dbraw/zinc/10/41/42/556104142.db2.gz ZAZKKDHVSGBQCP-QFIPXVFZSA-N 1 0 483.012 5.099 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCC[N@@H+]3CC)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000012708905 556104169 /nfs/dbraw/zinc/10/41/69/556104169.db2.gz FMXYUIXAENODJD-HXUWFJFHSA-N 1 0 483.012 5.099 40 0 JKABRO CN(C)c1ccc([C@@H]2[C@H](c3ccccc3)[NH2+][C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000016186452 556128324 /nfs/dbraw/zinc/12/83/24/556128324.db2.gz IUYBJZJUPWWGKT-PLJDCMBSSA-N 1 0 492.666 7.889 40 0 JKABRO Cc1ccc(S[C@]2(C[N@H+]3CCC[C@@H](C)C3)COc3cc(C)c(Br)cc3C2=O)cc1 ZINC000016310870 556134261 /nfs/dbraw/zinc/13/42/61/556134261.db2.gz OKVDLFGJKAENGO-MZNJEOGPSA-N 1 0 474.464 5.904 40 0 JKABRO C[C@H]([NH2+]Cc1cc(Br)ccc1OCc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000016576143 556145153 /nfs/dbraw/zinc/14/51/53/556145153.db2.gz NZRCRZQVQMIXAF-MPVQEXEOSA-N 1 0 472.442 6.862 40 0 JKABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000016576173 556145156 /nfs/dbraw/zinc/14/51/56/556145156.db2.gz OLSGXRQMZKZLJR-LHTIDOBMSA-N 1 0 474.472 7.276 40 0 JKABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1Cl ZINC000016576180 556145173 /nfs/dbraw/zinc/14/51/73/556145173.db2.gz SQOMSXWMGMCWAL-KMOWTAILSA-N 1 0 474.472 7.276 40 0 JKABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000016576171 556145217 /nfs/dbraw/zinc/14/52/17/556145217.db2.gz OLSGXRQMZKZLJR-XPTXIFGASA-N 1 0 474.472 7.276 40 0 JKABRO C[C@H]([NH2+]Cc1cc(Br)ccc1OCc1ccccc1F)C12CC3CC(CC(C3)C1)C2 ZINC000016576157 556145254 /nfs/dbraw/zinc/14/52/54/556145254.db2.gz MBAJSHPIROISNK-BALBBAFXSA-N 1 0 472.442 6.862 40 0 JKABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(F)cc1Cl ZINC000016576182 556145272 /nfs/dbraw/zinc/14/52/72/556145272.db2.gz ACDZVIADTLJTGI-SNWHFVAUSA-N 1 0 458.017 6.761 40 0 JKABRO CC[C@H](CO)[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000016611370 556148050 /nfs/dbraw/zinc/14/80/50/556148050.db2.gz SYTDALKTWJBBFW-OAHLLOKOSA-N 1 0 463.199 5.204 40 0 JKABRO CCOc1c(Br)cc(Br)cc1C[NH2+][C@H](C)C12CC3CC(CC(C3)C1)C2 ZINC000016688061 556151795 /nfs/dbraw/zinc/15/17/95/556151795.db2.gz UDVVOFRFLNEWHL-BUBBNXEVSA-N 1 0 471.277 6.305 40 0 JKABRO CCCCCc1cc(OC(=O)CCC[NH+](CC)CC)c2c(c1)OC(C)(C)[C@H]1CCC(C)=C[C@H]21 ZINC000017121335 556219267 /nfs/dbraw/zinc/21/92/67/556219267.db2.gz AQPWWRKGDSHBSA-ZEQRLZLVSA-N 1 0 455.683 7.058 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](CC)c3nnnn3C3CCCCC3)C3CCCCC3)cc2c1 ZINC000013063663 556260837 /nfs/dbraw/zinc/26/08/37/556260837.db2.gz HYVTVCFYYJFWRV-SANMLTNESA-N 1 0 476.669 5.868 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063941 556261157 /nfs/dbraw/zinc/26/11/57/556261157.db2.gz GNRDNNGCLWBTJR-AREMUKBSSA-N 1 0 488.611 5.296 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063872 556261225 /nfs/dbraw/zinc/26/12/25/556261225.db2.gz QJBDVWYZOSMPAY-SANMLTNESA-N 1 0 470.621 5.157 40 0 JKABRO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013064267 556261881 /nfs/dbraw/zinc/26/18/81/556261881.db2.gz FJYRZPNMYSIZMX-RUZDIDTESA-N 1 0 478.641 5.314 40 0 JKABRO Cc1ccc(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C(C)(C)C)c1 ZINC000026781421 556262540 /nfs/dbraw/zinc/26/25/40/556262540.db2.gz PJRZOOCZBHCZAT-MHZLTWQESA-N 1 0 472.673 5.439 40 0 JKABRO C[NH+]1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)c2cc3sccc3n2Cc2ccccc2)CC1 ZINC000013083065 556278805 /nfs/dbraw/zinc/27/88/05/556278805.db2.gz GLEXAJJZHURESR-UHFFFAOYSA-N 1 0 487.625 5.216 40 0 JKABRO CC[NH+](CC)CCC(=O)N1N=C(c2ccccc2)C[C@H]1C1=N[C@@H](c2ccccc2)N=C1c1ccccc1 ZINC000019074348 556327220 /nfs/dbraw/zinc/32/72/20/556327220.db2.gz ZRYNZQCKUBKUOJ-DHIFEGFHSA-N 1 0 491.639 5.366 40 0 JKABRO CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCCCC3)no2)cc1 ZINC000028296161 556330498 /nfs/dbraw/zinc/33/04/98/556330498.db2.gz DIRKZXGSTQJDFP-QHCPKHFHSA-N 1 0 451.567 5.317 40 0 JKABRO CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCCCC3)no2)cc1 ZINC000028296159 556330598 /nfs/dbraw/zinc/33/05/98/556330598.db2.gz DIRKZXGSTQJDFP-HSZRJFAPSA-N 1 0 451.567 5.317 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@@H](C)C4)cc3)cc2)cc1C ZINC000030758413 556374245 /nfs/dbraw/zinc/37/42/45/556374245.db2.gz PYNAKHMSGKNSBJ-HXUWFJFHSA-N 1 0 491.657 5.588 40 0 JKABRO CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc21 ZINC000252079205 560040777 /nfs/dbraw/zinc/04/07/77/560040777.db2.gz FBRKYRSUSJWLHH-DHTSOJEISA-N 1 0 478.633 5.102 40 0 biogenic,in-vitro JKABRO COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)NC4CCCCC4)C=C3C)nc2c1 ZINC000225399037 560043694 /nfs/dbraw/zinc/04/36/94/560043694.db2.gz LYUIADVJFIWJCD-JTAQYXEDSA-N 1 0 452.643 5.601 40 0 biogenic,in-vitro JKABRO Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+]4CCN(c5cnccn5)CC4)C=C3C)o2)cc1 ZINC000035442669 560079687 /nfs/dbraw/zinc/07/96/87/560079687.db2.gz OMCOOGRRVQREFU-GSDHBNRESA-N 1 0 486.664 5.054 40 0 biogenic,in-vitro JKABRO Cc1nc(-c2cccs2)cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CN(Cc2ccco2)Cc2ccco2)n1 ZINC000020462762 560093153 /nfs/dbraw/zinc/09/31/53/560093153.db2.gz RMJGTEHJBRIQSC-IMSXRSKXSA-N 1 0 474.630 5.580 40 0 biogenic,in-vitro JKABRO COCC(=O)O[C@]1(CC[N@H+](C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@H]1C(C)C ZINC000003831123 562929487 /nfs/dbraw/zinc/92/94/87/562929487.db2.gz HBNPJJILLOYFJU-WDYNHAJCSA-N 1 0 495.639 5.271 40 0 JKABRO CCCC[NH+](CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(OC)ccc(OC)c12 ZINC000008628696 562948418 /nfs/dbraw/zinc/94/84/18/562948418.db2.gz KPOILTSCJDYLEH-HSZRJFAPSA-N 1 0 471.041 6.508 40 0 JKABRO O=C(c1c(-c2ccc(O)cc2)sc2cccc(O)c21)c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000013834292 563000987 /nfs/dbraw/zinc/00/09/87/563000987.db2.gz NOAUIPGLJUIQCW-UHFFFAOYSA-N 1 0 473.594 6.075 40 0 JKABRO CCCC[NH+](CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2cc(OC)c(OC)cc21 ZINC000008628670 569592347 /nfs/dbraw/zinc/59/23/47/569592347.db2.gz STIVZFJJQOPBIB-RUZDIDTESA-N 1 0 471.041 6.508 40 0 JKABRO Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2COC(=O)Nc1ccccc1 ZINC000012602733 569602271 /nfs/dbraw/zinc/60/22/71/569602271.db2.gz SOAHKNOGOATAHL-DFCKQENNSA-N 1 0 466.585 5.667 40 0 biogenic,in-vitro JKABRO c1ccc(CN2CCC[N@H+](Cc3ccccc3)C2c2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000059488025 569605332 /nfs/dbraw/zinc/60/53/32/569605332.db2.gz LPCWIGHFHOMOEW-UHFFFAOYSA-N 1 0 457.621 7.242 40 0 JKABRO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)[NH2+][C@@H](C)C13CC4CC(CC(C4)C1)C3)C[C@H](C)CC2 ZINC000034805237 569661235 /nfs/dbraw/zinc/66/12/35/569661235.db2.gz JFEMLVUKXMCDEG-RJHRAKDTSA-N 1 0 472.695 5.571 40 0 JKABRO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000035031509 569673843 /nfs/dbraw/zinc/67/38/43/569673843.db2.gz MYBALPAZTSJIAM-DAUHHZGYSA-N 1 0 464.694 5.232 40 0 JKABRO C[C@H]1CCCC[C@@H]1[NH2+]C[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 ZINC000035075091 569674345 /nfs/dbraw/zinc/67/43/45/569674345.db2.gz ABGJQFSDZULDCZ-IBFLQGPHSA-N 1 0 488.675 7.658 40 0 JKABRO CCc1[nH+]c(C)cc(NCC(=O)[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4CC[C@]23C)c1O ZINC000035396480 569687406 /nfs/dbraw/zinc/68/74/06/569687406.db2.gz QMKTXPISAYWCEZ-JLOHDESPSA-N 1 0 464.650 5.209 40 0 JKABRO COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)C[NH2+][C@H]2CCC[C@H](C)[C@H]2C)cc1 ZINC000035401526 569691016 /nfs/dbraw/zinc/69/10/16/569691016.db2.gz KWTDNYWMQJKEKM-UBHKBIFNSA-N 1 0 469.629 5.940 40 0 JKABRO CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4C[C@@H]5O[C@]6(CC[C@H](C)C[NH2+]6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000070688150 569695683 /nfs/dbraw/zinc/69/56/83/569695683.db2.gz RRKWIQVQKFFJJW-BOZJQROVSA-N 1 0 469.710 6.248 40 0 biogenic JKABRO CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4C[C@@H]5O[C@]6(CC[C@H](C)C[NH2+]6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 ZINC000070688146 569695738 /nfs/dbraw/zinc/69/57/38/569695738.db2.gz RRKWIQVQKFFJJW-MMGMDZEISA-N 1 0 469.710 6.248 40 0 biogenic JKABRO CC12C(=O)C([C@H](c3ccccc3)N[C@@H]1c1ccccc1)[C@@H](c1ccccc1)[NH2+][C@H]2c1ccccc1 ZINC000096182613 569737030 /nfs/dbraw/zinc/73/70/30/569737030.db2.gz CRZYYNZUSNTEQP-NKHJYQNDSA-N 1 0 458.605 6.350 40 0 JKABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000100382176 569758457 /nfs/dbraw/zinc/75/84/57/569758457.db2.gz UVOCGURKOOMAIG-AREMUKBSSA-N 1 0 486.664 5.676 40 0 JKABRO CCOc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)[NH+]2CCCC2)cc1 ZINC000036631343 569779361 /nfs/dbraw/zinc/77/93/61/569779361.db2.gz GVSMFEKRMJFHPJ-QFIPXVFZSA-N 1 0 484.394 5.070 40 0 JKABRO O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000037021514 569781180 /nfs/dbraw/zinc/78/11/80/569781180.db2.gz CQDBNSQPANSUED-UHFFFAOYSA-N 1 0 484.021 5.379 40 0 JKABRO C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(C[NH+]2CCC(C)CC2)cc1)c1ccccc1 ZINC000038855982 569809033 /nfs/dbraw/zinc/80/90/33/569809033.db2.gz VOLQHBKBFHXLBV-JOCHJYFZSA-N 1 0 455.602 5.662 40 0 JKABRO CCOC(=O)c1c(NC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)sc2c1CCCC2 ZINC000039749591 569811171 /nfs/dbraw/zinc/81/11/71/569811171.db2.gz AXGMUOZTCKQADV-UHFFFAOYSA-N 1 0 461.027 5.308 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1C ZINC000039762224 569811584 /nfs/dbraw/zinc/81/15/84/569811584.db2.gz MLZFAVHOJRBXBR-UHFFFAOYSA-N 1 0 495.620 5.094 40 0 JKABRO O=C(Nc1ccc(CSc2ccccc2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039761817 569811620 /nfs/dbraw/zinc/81/16/20/569811620.db2.gz XPVJSVPZMTVDHH-UHFFFAOYSA-N 1 0 451.035 6.483 40 0 JKABRO O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039773184 569811819 /nfs/dbraw/zinc/81/18/19/569811819.db2.gz OLSMKKTWGPCSGV-UHFFFAOYSA-N 1 0 454.014 5.207 40 0 JKABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)cc2C)cc1 ZINC000044874613 569839794 /nfs/dbraw/zinc/83/97/94/569839794.db2.gz FCYDCRDBNGHXBM-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC[NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918207 569863334 /nfs/dbraw/zinc/86/33/34/569863334.db2.gz ZMZSWQGXOQDHQU-XZKUGJRNSA-N 1 0 469.710 6.188 40 0 JKABRO CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC[N@H+]5C[C@H](C)C[C@H](C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918229 569863344 /nfs/dbraw/zinc/86/33/44/569863344.db2.gz LLKWFOGYGSHBRH-IJONKTPBSA-N 1 0 497.764 6.680 40 0 JKABRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118923186 569863687 /nfs/dbraw/zinc/86/36/87/569863687.db2.gz CACJBZFPYKHUDV-USLGTUIESA-N 1 0 455.815 8.962 40 0 JKABRO Cc1ccc[n+]([C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1 ZINC000118926005 569863756 /nfs/dbraw/zinc/86/37/56/569863756.db2.gz WUUGVSCLGPFUAG-GTMMQOOZSA-N 1 0 462.786 8.865 40 0 JKABRO Cc1cc[n+]([C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1 ZINC000118931779 569863963 /nfs/dbraw/zinc/86/39/63/569863963.db2.gz ZGJWGFCDWABXLV-IJXDZZBXSA-N 1 0 462.786 8.865 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@H](C)C4)cc3)cc2)cc1 ZINC000216294020 569878214 /nfs/dbraw/zinc/87/82/14/569878214.db2.gz GWUQPOQAJUHJCM-NRFANRHFSA-N 1 0 477.630 5.280 40 0 JKABRO Cc1ccc(S[C@@]2(C[N@H+]3CCC[C@@H](C)C3)COc3cc(C)c(Br)cc3C2=O)cc1 ZINC000221902370 569883775 /nfs/dbraw/zinc/88/37/75/569883775.db2.gz OKVDLFGJKAENGO-OSPHWJPCSA-N 1 0 474.464 5.904 40 0 JKABRO Cc1c(C)n(-c2cccc(Cl)c2)c(C)c1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC[NH+](C)C ZINC000223213799 569903690 /nfs/dbraw/zinc/90/36/90/569903690.db2.gz KCAPJJOVOXMNSW-RPBOFIJWSA-N 1 0 482.097 5.375 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl ZINC000223217837 569903894 /nfs/dbraw/zinc/90/38/94/569903894.db2.gz AZLNPUAGDVJIIA-VXKWHMMOSA-N 1 0 474.461 5.103 40 0 JKABRO Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1 ZINC000223221028 569903912 /nfs/dbraw/zinc/90/39/12/569903912.db2.gz SKSWRFOVHKEKQO-XZOQPEGZSA-N 1 0 452.649 5.058 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000223243957 569904753 /nfs/dbraw/zinc/90/47/53/569904753.db2.gz WRUWRLXXXFDDLK-YADHBBJMSA-N 1 0 475.445 5.573 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000223244026 569904759 /nfs/dbraw/zinc/90/47/59/569904759.db2.gz WRUWRLXXXFDDLK-FCHUYYIVSA-N 1 0 475.445 5.573 40 0 JKABRO Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)o1 ZINC000223244742 569904762 /nfs/dbraw/zinc/90/47/62/569904762.db2.gz JHGQKYAWBIJBST-XZOQPEGZSA-N 1 0 455.027 5.228 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000223243691 569904770 /nfs/dbraw/zinc/90/47/70/569904770.db2.gz MXANDNWHLVPBLJ-YADHBBJMSA-N 1 0 475.445 5.573 40 0 JKABRO Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)o1 ZINC000223244800 569904776 /nfs/dbraw/zinc/90/47/76/569904776.db2.gz JHGQKYAWBIJBST-GOTSBHOMSA-N 1 0 455.027 5.228 40 0 JKABRO Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)o1 ZINC000223245920 569904805 /nfs/dbraw/zinc/90/48/05/569904805.db2.gz WVHOHVJTUUYTGM-PKTZIBPZSA-N 1 0 455.027 5.228 40 0 JKABRO Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1Cl ZINC000223246997 569904821 /nfs/dbraw/zinc/90/48/21/569904821.db2.gz DEUKTWFRUWDOBV-GOTSBHOMSA-N 1 0 455.027 5.228 40 0 JKABRO Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)o1 ZINC000223245864 569904844 /nfs/dbraw/zinc/90/48/44/569904844.db2.gz WVHOHVJTUUYTGM-DHIUTWEWSA-N 1 0 455.027 5.228 40 0 JKABRO Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1C ZINC000223476409 569912659 /nfs/dbraw/zinc/91/26/59/569912659.db2.gz CTHPCFRTSXJHSR-RUZDIDTESA-N 1 0 454.658 6.558 40 0 JKABRO O=C(NCCOc1ccc2ccccc2c1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000223629233 569918376 /nfs/dbraw/zinc/91/83/76/569918376.db2.gz SBBOVBVMSLFYMW-UHFFFAOYSA-N 1 0 478.636 6.103 40 0 JKABRO C[C@H](NC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)c1ccc(S(C)(=O)=O)cc1 ZINC000223876605 569925953 /nfs/dbraw/zinc/92/59/53/569925953.db2.gz MSZRYRABROLKJL-QFIPXVFZSA-N 1 0 490.669 5.036 40 0 JKABRO O=C(Nc1nnc(SCc2ccccc2)s1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000224302486 569939762 /nfs/dbraw/zinc/93/97/62/569939762.db2.gz RFTRXIJLJYVLMX-UHFFFAOYSA-N 1 0 459.040 5.335 40 0 JKABRO COc1ccc(-c2nnc(NC(=O)c3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)cc3)s2)cc1 ZINC000224492543 569946181 /nfs/dbraw/zinc/94/61/81/569946181.db2.gz GASVYCXBVCASQD-UHFFFAOYSA-N 1 0 498.652 5.921 40 0 JKABRO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(Oc2ccccc2)cc1 ZINC000224629200 569951470 /nfs/dbraw/zinc/95/14/70/569951470.db2.gz OUGSVUGEZNZFGC-IZLXSDGUSA-N 1 0 489.604 6.237 40 0 JKABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)ccc2C)c1 ZINC000224662783 569952662 /nfs/dbraw/zinc/95/26/62/569952662.db2.gz UEOBJJAZWICVFQ-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)ccc1C ZINC000224662713 569952690 /nfs/dbraw/zinc/95/26/90/569952690.db2.gz YIIMZGPTGDPORG-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)c2C)cc1 ZINC000224668381 569952925 /nfs/dbraw/zinc/95/29/25/569952925.db2.gz WSGXJHJJMAZEHR-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO O=C(COc1ccc2ccccc2c1Br)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224675212 569953220 /nfs/dbraw/zinc/95/32/20/569953220.db2.gz OAQHPRSPQJOOGI-UHFFFAOYSA-N 1 0 467.407 5.283 40 0 JKABRO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 ZINC000224790457 569957755 /nfs/dbraw/zinc/95/77/55/569957755.db2.gz CLECYMYNWZGBTR-UHFFFAOYSA-N 1 0 460.449 5.118 40 0 JKABRO O=C(COc1ccc2ccccc2c1Br)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224831054 569959540 /nfs/dbraw/zinc/95/95/40/569959540.db2.gz UGKSJEATJMNPPD-UHFFFAOYSA-N 1 0 467.407 5.283 40 0 JKABRO COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1Cl ZINC000224951205 569964644 /nfs/dbraw/zinc/96/46/44/569964644.db2.gz ODMUDMWSEIGFSU-GOTSBHOMSA-N 1 0 461.978 5.106 40 0 JKABRO CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1C ZINC000225151460 569978349 /nfs/dbraw/zinc/97/83/49/569978349.db2.gz ZRXHRAMHTFNVHU-FTJBHMTQSA-N 1 0 482.613 5.101 40 0 JKABRO CC1CC[NH+](CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)CC1 ZINC000225437101 569996822 /nfs/dbraw/zinc/99/68/22/569996822.db2.gz CGIYITLFABYDNG-UHFFFAOYSA-N 1 0 451.680 5.624 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1 ZINC000225523740 570002250 /nfs/dbraw/zinc/00/22/50/570002250.db2.gz MAHIPZXNYQMFMF-OAQYLSRUSA-N 1 0 455.042 6.434 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCCC2)cc1)C1(c2ccc(Cl)cc2)CCCC1 ZINC000225523818 570002319 /nfs/dbraw/zinc/00/23/19/570002319.db2.gz QLSJTAPWJIIUJB-UHFFFAOYSA-N 1 0 455.042 6.435 40 0 JKABRO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCC3)cc2)C1 ZINC000225526289 570002592 /nfs/dbraw/zinc/00/25/92/570002592.db2.gz XXJFEKODPGSQIF-OYRHEFFESA-N 1 0 455.042 6.147 40 0 JKABRO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCC3)cc2)C1 ZINC000225526255 570002599 /nfs/dbraw/zinc/00/25/99/570002599.db2.gz XXJFEKODPGSQIF-NHCUHLMSSA-N 1 0 455.042 6.147 40 0 JKABRO C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCC3)cc2)C1 ZINC000225526680 570002619 /nfs/dbraw/zinc/00/26/19/570002619.db2.gz AUSDMFCENYVUGH-OAQYLSRUSA-N 1 0 455.042 6.291 40 0 JKABRO CC1CC[NH+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)CC1 ZINC000225528976 570002866 /nfs/dbraw/zinc/00/28/66/570002866.db2.gz DMUGSBNSGJBJFU-UHFFFAOYSA-N 1 0 475.460 6.555 40 0 JKABRO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)C1 ZINC000225529190 570002868 /nfs/dbraw/zinc/00/28/68/570002868.db2.gz GVUIINPMYZNSIM-BGYRXZFFSA-N 1 0 489.487 6.801 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCC1 ZINC000225529409 570002871 /nfs/dbraw/zinc/00/28/71/570002871.db2.gz HLBRNSMLJJXEDT-UHFFFAOYSA-N 1 0 475.460 6.699 40 0 JKABRO C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)C1 ZINC000225529536 570002877 /nfs/dbraw/zinc/00/28/77/570002877.db2.gz ITROJRLYUVYLAP-FQEVSTJZSA-N 1 0 489.487 6.945 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCCCCC4)cc3)CCCC2)cc1 ZINC000225532137 570003211 /nfs/dbraw/zinc/00/32/11/570003211.db2.gz BPDCSSJJNZPOCR-UHFFFAOYSA-N 1 0 450.623 5.791 40 0 JKABRO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4F)CCCCC3)cc2)C1 ZINC000225545210 570004422 /nfs/dbraw/zinc/00/44/22/570004422.db2.gz BBGASRXOAPFWPM-FGZHOGPDSA-N 1 0 452.614 6.023 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccccc3F)CCCCC2)cc1 ZINC000225545711 570004468 /nfs/dbraw/zinc/00/44/68/570004468.db2.gz RCOBADJAZIFHKL-QFIPXVFZSA-N 1 0 452.614 6.310 40 0 JKABRO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCCCC3)cc2)C1 ZINC000225548117 570004734 /nfs/dbraw/zinc/00/47/34/570004734.db2.gz ZBTIOVLQFYFLRQ-FGZHOGPDSA-N 1 0 452.614 6.023 40 0 JKABRO C[C@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)C1 ZINC000225553754 570005137 /nfs/dbraw/zinc/00/51/37/570005137.db2.gz HMCIOBHLWRCATR-NRFANRHFSA-N 1 0 455.042 6.291 40 0 JKABRO C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)C1 ZINC000225554300 570005260 /nfs/dbraw/zinc/00/52/60/570005260.db2.gz JPFXPRKAVCQQGX-QFIPXVFZSA-N 1 0 469.069 6.681 40 0 JKABRO O=C(Nc1ccc(OCC[NH+]2CCCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 ZINC000225556573 570005457 /nfs/dbraw/zinc/00/54/57/570005457.db2.gz AZBFOZACLLHOCI-UHFFFAOYSA-N 1 0 489.487 7.089 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1 ZINC000225556434 570005476 /nfs/dbraw/zinc/00/54/76/570005476.db2.gz DJCHBEAIUYDNEA-FQEVSTJZSA-N 1 0 489.487 7.087 40 0 JKABRO C[C@@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCCC3)cc2)C1 ZINC000225556335 570005509 /nfs/dbraw/zinc/00/55/09/570005509.db2.gz YDNORQLKTUMSMS-HXUWFJFHSA-N 1 0 489.487 6.945 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4C[C@H](C)C[C@@H](C)C4)cc3)CCCCC2)cc1 ZINC000225559072 570005649 /nfs/dbraw/zinc/00/56/49/570005649.db2.gz RHTGYTCCGBCPCA-DHIUTWEWSA-N 1 0 464.650 5.893 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[N@@H+]4CCCC[C@@H]4C)cc3)CCCCC2)cc1 ZINC000225558987 570005672 /nfs/dbraw/zinc/00/56/72/570005672.db2.gz YDBHXUUODHIBLN-QFIPXVFZSA-N 1 0 450.623 5.789 40 0 JKABRO Cc1cccc(C2(C(=O)Nc3ccc(OCCC[N@H+]4CCCC[C@@H]4C)cc3)CCOCC2)c1 ZINC000225567289 570006266 /nfs/dbraw/zinc/00/62/66/570006266.db2.gz CWDNGGFPYGHBKZ-QHCPKHFHSA-N 1 0 450.623 5.325 40 0 JKABRO C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)C1 ZINC000225574576 570006816 /nfs/dbraw/zinc/00/68/16/570006816.db2.gz ICLXPSCAWQGIJH-OAQYLSRUSA-N 1 0 454.586 5.013 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1 ZINC000225577255 570007014 /nfs/dbraw/zinc/00/70/14/570007014.db2.gz CKBKXNJPDKLADD-FQEVSTJZSA-N 1 0 457.014 5.280 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1 ZINC000225579882 570007242 /nfs/dbraw/zinc/00/72/42/570007242.db2.gz CKHGHCGIZFOEHO-FQEVSTJZSA-N 1 0 457.014 5.280 40 0 JKABRO O=C(Nc1ccc(OCC[NH+]2CCCCCC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1 ZINC000225580027 570007251 /nfs/dbraw/zinc/00/72/51/570007251.db2.gz GDVRLKBFMKIFQF-UHFFFAOYSA-N 1 0 457.014 5.282 40 0 JKABRO C[NH+](C)CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1 ZINC000225582386 570007414 /nfs/dbraw/zinc/00/74/14/570007414.db2.gz PMPMAMLFHOLKIR-UHFFFAOYSA-N 1 0 451.394 5.011 40 0 JKABRO O=C(Nc1ccc(OCC[NH+]2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 ZINC000225582068 570007432 /nfs/dbraw/zinc/00/74/32/570007432.db2.gz GIYAPNIGSMQPAW-UHFFFAOYSA-N 1 0 477.432 5.545 40 0 JKABRO CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCC[N@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000225742250 570019062 /nfs/dbraw/zinc/01/90/62/570019062.db2.gz JQZBNJNIIRVJNX-PSWAGMNNSA-N 1 0 460.703 6.239 40 0 JKABRO C[NH+]1CCC(Oc2ccc(NC(=O)c3cccc(OCc4ccccc4Cl)c3)cc2)CC1 ZINC000225780220 570021210 /nfs/dbraw/zinc/02/12/10/570021210.db2.gz WJLAHRKNFIXKFS-UHFFFAOYSA-N 1 0 450.966 5.644 40 0 JKABRO O=C(Nc1nnc(SCc2ccccc2)s1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000225849069 570024679 /nfs/dbraw/zinc/02/46/79/570024679.db2.gz PTNSWLQLMASMKU-UHFFFAOYSA-N 1 0 459.040 5.335 40 0 JKABRO C[NH+](C)CCOc1ccc(NC(=O)C(Cc2ccccc2)(c2ccccc2)c2ccccc2)cn1 ZINC000225936398 570028554 /nfs/dbraw/zinc/02/85/54/570028554.db2.gz PBFSBZZXCDBMHV-UHFFFAOYSA-N 1 0 465.597 5.190 40 0 JKABRO Cc1cc(NC(=O)c2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2)ccc1Br ZINC000408858711 570056893 /nfs/dbraw/zinc/05/68/93/570056893.db2.gz OOOJYFFVMLOSCS-UHFFFAOYSA-N 1 0 464.407 5.332 40 0 JKABRO Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[nH]c(NCc3ccccc3F)n2)o1 ZINC000247879953 570070578 /nfs/dbraw/zinc/07/05/78/570070578.db2.gz BSPCRAMYTBFTKM-FGZHOGPDSA-N 1 0 458.537 5.218 40 0 JKABRO Cc1cccc(CSCCNC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)c1 ZINC000408923452 570077797 /nfs/dbraw/zinc/07/77/97/570077797.db2.gz CSQYILPFVOXRKB-UHFFFAOYSA-N 1 0 472.698 6.113 40 0 JKABRO O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000408923888 570077985 /nfs/dbraw/zinc/07/79/85/570077985.db2.gz HSMHWIZHRUUBOQ-UHFFFAOYSA-N 1 0 493.676 6.553 40 0 JKABRO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000252257113 570079901 /nfs/dbraw/zinc/07/99/01/570079901.db2.gz MYBALPAZTSJIAM-XDOPXQJJSA-N 1 0 464.694 5.232 40 0 JKABRO Clc1ccc([C@@H]2[C@@H](c3ccccc3)[NH2+][C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000253493018 570100098 /nfs/dbraw/zinc/10/00/98/570100098.db2.gz RWHGNXSPUOHXDW-WRVRXEDSSA-N 1 0 484.042 8.476 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2cc1C ZINC000253500460 570101885 /nfs/dbraw/zinc/10/18/85/570101885.db2.gz PGSNHSLHVLPSHU-RSXGOPAZSA-N 1 0 492.668 5.255 40 0 JKABRO Cc1ccc(C(=O)N2CCCC[C@H]3C[N@H+](Cc4ccccc4)C[C@H]32)cc1NCc1cccnc1 ZINC000257200340 570107905 /nfs/dbraw/zinc/10/79/05/570107905.db2.gz ACXMJXNLIAGXNL-XTEPFMGCSA-N 1 0 454.618 5.129 40 0 JKABRO Cc1nccn1Cc1cccc(C(=O)N2CCC(c3nccnc3Oc3cccc(C)c3)CC2)c1 ZINC000257200830 570108081 /nfs/dbraw/zinc/10/80/81/570108081.db2.gz AFBHLFFLNBOQQC-UHFFFAOYSA-N 1 0 467.573 5.150 40 0 JKABRO Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCCN2C(=O)CCC[NH+]2CCCCCC2)n1 ZINC000257202880 570108637 /nfs/dbraw/zinc/10/86/37/570108637.db2.gz ANUJUOWGBCAYFZ-QFIPXVFZSA-N 1 0 456.034 5.089 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)[NH2+][C@H]2c2ccc(Cl)cc2)n1 ZINC000257205997 570109757 /nfs/dbraw/zinc/10/97/57/570109757.db2.gz BBKPKQUMDQHXPQ-HJNYFJLDSA-N 1 0 490.957 6.136 40 0 JKABRO C[NH+](C)CCOc1cccc(C(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)c1 ZINC000257206361 570109849 /nfs/dbraw/zinc/10/98/49/570109849.db2.gz BDAKAWXLTKUJQW-QHCPKHFHSA-N 1 0 486.538 5.403 40 0 JKABRO O=C1O[C@]2(CN1Cc1ccccc1)CCC[N@H+](Cc1cccc(OCc3ccccn3)c1)CC2 ZINC000257212922 570111871 /nfs/dbraw/zinc/11/18/71/570111871.db2.gz CFLCVBYVIFYCCU-MUUNZHRXSA-N 1 0 457.574 5.038 40 0 JKABRO CC1(C(=O)N2CCC[C@@H](c3nccnc3Oc3ccccc3F)C2)CC[NH+](C2CCCC2)CC1 ZINC000257213171 570112013 /nfs/dbraw/zinc/11/20/13/570112013.db2.gz CGLJCHVIAYCKKC-HXUWFJFHSA-N 1 0 466.601 5.159 40 0 JKABRO CC1(C(=O)N2CCC[C@H](c3nccnc3Oc3ccccc3F)C2)CC[NH+](C2CCCC2)CC1 ZINC000257213170 570112027 /nfs/dbraw/zinc/11/20/27/570112027.db2.gz CGLJCHVIAYCKKC-FQEVSTJZSA-N 1 0 466.601 5.159 40 0 JKABRO CC[N@H+](CCCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1)Cc1ccccc1 ZINC000257213528 570112040 /nfs/dbraw/zinc/11/20/40/570112040.db2.gz CHYKVUQRTKJEPY-UHFFFAOYSA-N 1 0 488.647 5.860 40 0 JKABRO COc1ccccc1-c1ccc(C[N@@H+]2C[C@@H](c3ccc(F)c(F)c3)[C@]3(C2)CCCC(=O)N3)cc1 ZINC000257213592 570112262 /nfs/dbraw/zinc/11/22/62/570112262.db2.gz CIGAHSKZECALFA-NEKDWFFYSA-N 1 0 462.540 5.279 40 0 JKABRO COCC(=O)N1CCC2(C[N@H+](Cc3ccc(-c4ccccc4)cc3)C[C@@H]2c2ccccc2)CC1 ZINC000257220198 570114179 /nfs/dbraw/zinc/11/41/79/570114179.db2.gz DJYKVELULZPMEU-MUUNZHRXSA-N 1 0 454.614 5.208 40 0 JKABRO CC[NH+](CC)CCC[C@H](C)NC(=O)[C@@]1(Cc2cccc(-c3ccccc3OC)c2)CCCO1 ZINC000257224524 570115399 /nfs/dbraw/zinc/11/53/99/570115399.db2.gz FCDYLUKSDFMZAY-DWACAAAGSA-N 1 0 452.639 5.081 40 0 JKABRO CC[NH+](CC)CCC[C@H](C)NC(=O)[C@]1(Cc2cccc(-c3ccccc3OC)c2)CCCO1 ZINC000257224525 570115413 /nfs/dbraw/zinc/11/54/13/570115413.db2.gz FCDYLUKSDFMZAY-RBISFHTESA-N 1 0 452.639 5.081 40 0 JKABRO CC(C)(C)c1nccc([C@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)[NH2+][C@H]2c2cccc(F)c2)n1 ZINC000257239035 570119908 /nfs/dbraw/zinc/11/99/08/570119908.db2.gz HNQHFLPSTXIHHP-XDLCZSRCSA-N 1 0 476.640 5.185 40 0 JKABRO Cc1nc2cc(CCC(=O)N3CCC[C@H]3c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)ccc2[nH]1 ZINC000257241368 570120505 /nfs/dbraw/zinc/12/05/05/570120505.db2.gz HXUONCNTFMDHKG-SANMLTNESA-N 1 0 492.545 6.172 40 0 JKABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2ccc(F)cc2F)C1 ZINC000257242180 570120767 /nfs/dbraw/zinc/12/07/67/570120767.db2.gz IBKNTVJBLRNNOF-JWQCQUIFSA-N 1 0 486.946 5.002 40 0 JKABRO CO[C@]1(COc2ccc(C)cc2)CCC[N@H+](Cc2ccc(OCCCn3cc(C)cn3)cc2)CC1 ZINC000257243013 570121038 /nfs/dbraw/zinc/12/10/38/570121038.db2.gz IFEICPQTFNLLHG-GDLZYMKVSA-N 1 0 477.649 5.419 40 0 JKABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2ccccc2Cl)C1 ZINC000257245543 570121718 /nfs/dbraw/zinc/12/17/18/570121718.db2.gz IQAOKSLCJDNDHA-JWQCQUIFSA-N 1 0 485.411 5.378 40 0 JKABRO Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CCC[NH+]2CCCCCC2)n1 ZINC000257248621 570122756 /nfs/dbraw/zinc/12/27/56/570122756.db2.gz JEMIRYCMQCKIAE-JOCHJYFZSA-N 1 0 489.586 5.454 40 0 JKABRO C[C@]12C[C@@H]3[NH2+][C@H]1CCC[C@H]2N(C(=O)c1ccc(Cc2ccccc2F)nc1)[C@H]3Cc1ccccc1 ZINC000257252940 570123988 /nfs/dbraw/zinc/12/39/88/570123988.db2.gz JWUCXMGXTRNTDE-UFEOFEBPSA-N 1 0 469.604 5.168 40 0 JKABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccc3cc[nH]c3c2)Cc2cccc(Cl)c2)C1 ZINC000257263921 570127557 /nfs/dbraw/zinc/12/75/57/570127557.db2.gz LSABLJKGCZHIQR-KAYWLYCHSA-N 1 0 490.003 5.205 40 0 JKABRO CN(Cc1ccccc1)[C@H]1CC[C@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)[C@H]1O ZINC000257265340 570128054 /nfs/dbraw/zinc/12/80/54/570128054.db2.gz LYHGIWUMDFHIQG-DTXPUJKBSA-N 1 0 471.620 5.376 40 0 JKABRO COc1ccc(-c2nccc([C@@H]3CCC[N@@H+]3Cc3cccc(OCc4ccccn4)c3)n2)cc1 ZINC000257270674 570129671 /nfs/dbraw/zinc/12/96/71/570129671.db2.gz MVFJDICOSZPWRE-MHZLTWQESA-N 1 0 452.558 5.463 40 0 JKABRO COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)c3ccccc3Cn3ccnc3C)C2)n1 ZINC000257271839 570130225 /nfs/dbraw/zinc/13/02/25/570130225.db2.gz MZZGPNQGOHSDOI-HSZRJFAPSA-N 1 0 466.585 5.330 40 0 JKABRO COc1ccccc1-c1ccc(C[N@@H+]2C[C@@H](c3cc(F)cc(F)c3)[C@]3(C2)CCCCC(=O)N3)cc1 ZINC000257272006 570130340 /nfs/dbraw/zinc/13/03/40/570130340.db2.gz NASFMDUVOXOMGS-LITSAYRRSA-N 1 0 476.567 5.669 40 0 JKABRO COc1cc2c(cc1NC(=O)CN1CC[C@](C)(O)[C@@H](Oc3cccc(Cl)c3)C1)oc1ccccc12 ZINC000257272420 570130352 /nfs/dbraw/zinc/13/03/52/570130352.db2.gz NCINMNRXYLWVIE-BDYUSTAISA-N 1 0 494.975 5.091 40 0 JKABRO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@@H+]2Cc2ccccc2-c2ccccc2OC)cc1 ZINC000257272694 570130511 /nfs/dbraw/zinc/13/05/11/570130511.db2.gz NDLHUGJIJGZUBW-DNCXPJJSSA-N 1 0 470.613 5.745 40 0 JKABRO CCN(C(=O)C1(c2ccccc2)CCCCC1)[C@H]1C[C@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257278258 570132132 /nfs/dbraw/zinc/13/21/32/570132132.db2.gz OBNKQYJOQKUUAE-RRPNLBNLSA-N 1 0 460.662 5.780 40 0 JKABRO CCc1ccc([C@H]2C[N@H+](Cc3ccc4c(c3)Cc3ccccc3-4)[C@@H]3CCN(C(=O)COC)C[C@@H]32)cc1 ZINC000257278548 570132243 /nfs/dbraw/zinc/13/22/43/570132243.db2.gz OCRDTHOTEGXOJD-JFHPUIQFSA-N 1 0 480.652 5.283 40 0 JKABRO C[NH+]1CCC(Cc2cccc(F)c2)(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)CC1 ZINC000257280768 570132858 /nfs/dbraw/zinc/13/28/58/570132858.db2.gz OMHFTCGVNJXATA-UHFFFAOYSA-N 1 0 459.609 5.110 40 0 JKABRO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCC[N@H+]3[C@H](C)CCC[C@@H]3C)CCOCC2)c1 ZINC000257281258 570132973 /nfs/dbraw/zinc/13/29/73/570132973.db2.gz OOINTZBSMCZSQG-ZRZAMGCNSA-N 1 0 496.667 5.610 40 0 JKABRO COc1ccccc1-c1ccc(C[N@H+]2C[C@@H](c3ccccc3OC)[C@]3(C2)CCCCC(=O)N3)cc1 ZINC000257284173 570133954 /nfs/dbraw/zinc/13/39/54/570133954.db2.gz PBMURALFDHLHKD-FREGXXQWSA-N 1 0 470.613 5.399 40 0 JKABRO COc1cccc(-c2cccc(C[N@@H+]3C[C@@H](c4ccc(F)c(F)c4)[C@]4(C3)CCCC(=O)N4)c2)c1 ZINC000257287431 570134844 /nfs/dbraw/zinc/13/48/44/570134844.db2.gz PPYNIOXCPRQPDC-RBJSKKJNSA-N 1 0 462.540 5.279 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)[NH2+][C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257289137 570135257 /nfs/dbraw/zinc/13/52/57/570135257.db2.gz PXDKNHMLISVZKA-BVSLBCMMSA-N 1 0 490.957 6.136 40 0 JKABRO CC(C)(C)C1CCN(C(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)[NH2+]2)CC1 ZINC000257288973 570135310 /nfs/dbraw/zinc/13/53/10/570135310.db2.gz PWMABXUGFILLLV-NHTMILBNSA-N 1 0 471.089 5.763 40 0 JKABRO CC1(C(=O)N2CCC[C@@H]2c2cncc(Cc3cccc(Cl)c3)n2)CC[NH+](C2CCCC2)CC1 ZINC000257291349 570135963 /nfs/dbraw/zinc/13/59/63/570135963.db2.gz QGPAFTYSJGSXFI-RUZDIDTESA-N 1 0 467.057 5.429 40 0 JKABRO Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCC[NH+]4[C@@H](C)CCC[C@@H]4C)CCOCC3)c2)c1 ZINC000257292081 570136171 /nfs/dbraw/zinc/13/61/71/570136171.db2.gz QJWZJOGMNFWYFS-UIOOFZCWSA-N 1 0 476.705 6.079 40 0 JKABRO 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)[NH2+]1 ZINC000257294423 570136801 /nfs/dbraw/zinc/13/68/01/570136801.db2.gz QUBJRERSTPRJSK-BVSLBCMMSA-N 1 0 492.630 6.175 40 0 JKABRO CC(C)Oc1ccccc1NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)c(F)c2)[NH2+]1 ZINC000257295109 570136913 /nfs/dbraw/zinc/13/69/13/570136913.db2.gz QWZPGPOFJABGKA-DPQOWFAMSA-N 1 0 499.030 6.043 40 0 JKABRO COc1cc(C[NH+]2CCC(COc3ccc(C)cc3C)(OC)CC2)ccc1OCCCn1ccnc1 ZINC000257297786 570137796 /nfs/dbraw/zinc/13/77/96/570137796.db2.gz RIUDTGBTUKKCEM-UHFFFAOYSA-N 1 0 493.648 5.038 40 0 JKABRO O=C1O[C@@]2(CN1c1ccc(F)cc1)CCC[N@H+](Cc1cccc(OCc3ccccn3)c1)CC2 ZINC000257300135 570138547 /nfs/dbraw/zinc/13/85/47/570138547.db2.gz RTAQOIXQZIBXKN-MHZLTWQESA-N 1 0 461.537 5.181 40 0 JKABRO C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)[NH2+][C@@H]1CCC[C@@H]2N3C(=O)c1cccc(Cc2ccccc2F)n1 ZINC000257301483 570138880 /nfs/dbraw/zinc/13/88/80/570138880.db2.gz RYPCQSKBEYHBMS-JQWBDLNTSA-N 1 0 469.604 5.168 40 0 JKABRO Cc1ccccc1C[N@@H+](CCc1c[nH]c2ccccc12)[C@H]1CC[C@H](N(C)Cc2ccccc2)[C@@H]1O ZINC000257302798 570139202 /nfs/dbraw/zinc/13/92/02/570139202.db2.gz SELSKJSZPBNTPX-CHQNGUEUSA-N 1 0 467.657 5.545 40 0 JKABRO Cc1cc(Nc2nccs2)cc([C@H]2CCN(C(=O)c3n[nH]c4c3C[C@H](C(C)(C)C)CC4)C2)[nH+]1 ZINC000257308034 570140943 /nfs/dbraw/zinc/14/09/43/570140943.db2.gz TVDWCHYMZISCHN-DLBZAZTESA-N 1 0 464.639 5.094 40 0 JKABRO COc1ccccc1CN1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)c(OC)c1)C[N@@H+]2Cc1ccccc1 ZINC000257309482 570141306 /nfs/dbraw/zinc/14/13/06/570141306.db2.gz UBCUKTLHIYUGRR-ZONZVBGPSA-N 1 0 472.629 5.203 40 0 JKABRO C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(O)c(C(=O)NCC[NH+](C)C)cc(-c3ccc(Cl)cc3)c1OC2(C)C ZINC000257315089 570142944 /nfs/dbraw/zinc/14/29/44/570142944.db2.gz UZWQJBFRLLBPNW-BSLALVQMSA-N 1 0 471.041 5.695 40 0 JKABRO CCN(C(=O)C(c1ccccc1)c1ccccc1)[C@H]1C[C@@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257315307 570143055 /nfs/dbraw/zinc/14/30/55/570143055.db2.gz VATAELJCUMETAV-NSOVKSMOSA-N 1 0 468.641 5.710 40 0 JKABRO C[C@]12C[C@@H]3[NH2+][C@H]1CCC[C@H]2N(C(=O)c1cccc(Cc2ccccc2F)n1)[C@H]3Cc1ccccc1 ZINC000257315282 570143080 /nfs/dbraw/zinc/14/30/80/570143080.db2.gz VAQQKLVKMPNSSA-UFEOFEBPSA-N 1 0 469.604 5.168 40 0 JKABRO COc1ccccc1-c1cccc(CC2(C(=O)NCCC[N@H+]3[C@H](C)CCC[C@@H]3C)CCOCC2)c1 ZINC000257316240 570143402 /nfs/dbraw/zinc/14/34/02/570143402.db2.gz VETBUIHJGDNNPD-PSWAGMNNSA-N 1 0 478.677 5.471 40 0 JKABRO Cc1nc2ccccc2n1CCCC(=O)N1CCCC[C@@H]1c1nc(N)ncc1-c1ccc(Cl)cc1 ZINC000257316625 570143450 /nfs/dbraw/zinc/14/34/50/570143450.db2.gz VGJDLOACSLRKBH-XMMPIXPASA-N 1 0 489.023 5.571 40 0 JKABRO CC(C)CN1C[C@]2(C[N@H+](CC3CCCCC3)C[C@@H]2c2ccc(F)cc2)N(c2ccc(Cl)cc2)C1=O ZINC000257316750 570143471 /nfs/dbraw/zinc/14/34/71/570143471.db2.gz VGVKFVUZVYPFQO-PXJZQJOASA-N 1 0 498.086 6.796 40 0 JKABRO O=C(c1ccccc1Cn1ccnc1)N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1 ZINC000257317887 570143799 /nfs/dbraw/zinc/14/37/99/570143799.db2.gz VLPDYRKLNXXSGV-HSZRJFAPSA-N 1 0 454.549 5.076 40 0 JKABRO CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)cc2)[NH2+]1 ZINC000257329016 570147246 /nfs/dbraw/zinc/14/72/46/570147246.db2.gz XIAZWWQYVVROMJ-BVSLBCMMSA-N 1 0 459.078 5.809 40 0 JKABRO 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)[NH2+]1 ZINC000257330227 570147644 /nfs/dbraw/zinc/14/76/44/570147644.db2.gz XNMFHCYOPQVFIL-WTNAPCKOSA-N 1 0 477.068 5.948 40 0 JKABRO CC(C)(C)C1CCN(C(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)[NH2+]2)CC1 ZINC000257331868 570148068 /nfs/dbraw/zinc/14/80/68/570148068.db2.gz XUPITXROQACDDM-IGKWTDBASA-N 1 0 489.079 5.902 40 0 JKABRO CC(C)(C)C1CCN(C(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)[NH2+]2)CC1 ZINC000257331869 570148121 /nfs/dbraw/zinc/14/81/21/570148121.db2.gz XUPITXROQACDDM-YGOYIFOWSA-N 1 0 489.079 5.902 40 0 JKABRO C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)[NH2+][C@@H]1CCCC[C@@H]2N3C(=O)c1ccnc(Cc2ccccc2)c1 ZINC000257332580 570148331 /nfs/dbraw/zinc/14/83/31/570148331.db2.gz XXXUUDIZXXFEIZ-PHFAJRBNSA-N 1 0 465.641 5.419 40 0 JKABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCC[N@H+](C)C3CCCCC3)CCOCC2)cc1 ZINC000257335088 570149015 /nfs/dbraw/zinc/14/90/15/570149015.db2.gz YIQDSPNFONWFEL-UHFFFAOYSA-N 1 0 482.640 5.221 40 0 JKABRO O=C1O[C@@]2(CN1Cc1ccccc1)CCC[N@H+](Cc1ccccc1OCc1ccccn1)CC2 ZINC000257336822 570149476 /nfs/dbraw/zinc/14/94/76/570149476.db2.gz YQEKAJHNETWEJO-NDEPHWFRSA-N 1 0 457.574 5.038 40 0 JKABRO CC[C@@H](C)C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257339663 570150429 /nfs/dbraw/zinc/15/04/29/570150429.db2.gz ZCRJZLPXGVRKQE-DFHRPNOPSA-N 1 0 471.085 6.204 40 0 JKABRO COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)c(F)c1)C[N@@H+]2Cc1cccc(-c2ccccc2)c1 ZINC000257339798 570150439 /nfs/dbraw/zinc/15/04/39/570150439.db2.gz ZDFPNAGRKJLIEF-INNMJMHTSA-N 1 0 476.567 5.095 40 0 JKABRO O=C(C1CC[NH+](Cc2ccncc2)CC1)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 ZINC000257343202 570151285 /nfs/dbraw/zinc/15/12/85/570151285.db2.gz ZRWSUYHKELWAOK-XMMPIXPASA-N 1 0 497.565 5.456 40 0 JKABRO O=C1O[C@]2(CN1c1ccc(F)cc1)CCC[N@H+](Cc1ccccc1OCc1ccccn1)CC2 ZINC000257345017 570151834 /nfs/dbraw/zinc/15/18/34/570151834.db2.gz ZZOUASVFGPHFLD-HHHXNRCGSA-N 1 0 461.537 5.181 40 0 JKABRO O=C1O[C@@]2(CN1c1ccc(F)cc1)CCC[N@H+](Cc1ccccc1OCc1ccccn1)CC2 ZINC000257345018 570151883 /nfs/dbraw/zinc/15/18/83/570151883.db2.gz ZZOUASVFGPHFLD-MHZLTWQESA-N 1 0 461.537 5.181 40 0 JKABRO Cc1ccc(C2(C(=O)Nc3ccc(OCCC[N@H+]4CCC[C@H](C)C4)cc3)CCOCC2)cc1 ZINC000260818185 570159208 /nfs/dbraw/zinc/15/92/08/570159208.db2.gz WWCWQBFQJCYLKK-QHCPKHFHSA-N 1 0 450.623 5.183 40 0 JKABRO O=C(NCCSc1ccc(Cl)cc1)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000409185566 570160623 /nfs/dbraw/zinc/16/06/23/570160623.db2.gz MOPIHQBBWDEQEU-UHFFFAOYSA-N 1 0 480.077 5.180 40 0 JKABRO Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)ccc1Cl ZINC000329028399 570182309 /nfs/dbraw/zinc/18/23/09/570182309.db2.gz PUQQISYZJQIJSE-UHFFFAOYSA-N 1 0 479.934 6.111 40 0 JKABRO C[NH+](C)CCCNc1nc(Nc2ccc(OC(F)F)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329036395 570182658 /nfs/dbraw/zinc/18/26/58/570182658.db2.gz RIDAZWJBPWNBCA-UHFFFAOYSA-N 1 0 497.468 5.751 40 0 JKABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(C)(C)C)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329065058 570183595 /nfs/dbraw/zinc/18/35/95/570183595.db2.gz XNYUTPBBBIDSPH-UHFFFAOYSA-N 1 0 487.570 6.447 40 0 JKABRO O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000408574004 570205281 /nfs/dbraw/zinc/20/52/81/570205281.db2.gz GZRZVGJVQLAFLQ-UHFFFAOYSA-N 1 0 467.613 5.513 40 0 JKABRO CC1(C)C[C@H]([NH2+]C2CCC2)[C@@]2(CCC(=O)NCCc3c[nH]c4ccccc34)CC[C@](C)(O)C[C@@H]12 ZINC000012531503 291569350 /nfs/dbraw/zinc/56/93/50/291569350.db2.gz UPCUDUOMPHBRJP-NSIYGSDQSA-N 1 0 465.682 5.085 40 0 biogenic,in-vitro JKABRO CN(Cc1ccccc1)C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(C(C)(C)C)cc2)on1 ZINC000015673709 291585017 /nfs/dbraw/zinc/58/50/17/291585017.db2.gz ZWCORVDXDRJVLC-ZEQRLZLVSA-N 1 0 459.634 5.456 40 0 biogenic,in-vitro JKABRO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]Cc4ccc(Cl)cc4)cc23)cc1 ZINC000057720887 195358263 /nfs/dbraw/zinc/35/82/63/195358263.db2.gz ISTYYCLULMORJA-UHFFFAOYSA-N 1 0 470.960 5.333 40 0 JKABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 ZINC000021595544 195317864 /nfs/dbraw/zinc/31/78/64/195317864.db2.gz QXZPTTVCBUEEEY-UHFFFAOYSA-N 1 0 488.371 5.044 40 0 JKABRO CC[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000059031308 195386780 /nfs/dbraw/zinc/38/67/80/195386780.db2.gz TXVNNFDXQZFMBQ-IPFQZCJUSA-N 1 0 464.993 5.915 40 0 JKABRO O[C@@H](CN1CC[NH+]([C@@H]2c3ccccc3CSc3ccccc32)CC1)c1ccc(Cl)cc1 ZINC000096251410 130003014 /nfs/dbraw/zinc/00/30/14/130003014.db2.gz OUUZYWUMQUOBSM-AZGAKELHSA-N 1 0 451.035 5.386 40 0 JKABRO CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3)[NH+]3CCC(C)CC3)no2)cc1 ZINC000028296129 519762085 /nfs/dbraw/zinc/76/20/85/519762085.db2.gz XUBBHOXBIZHMBW-SANMLTNESA-N 1 0 461.606 5.579 40 0 JKABRO CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000035031512 519803453 /nfs/dbraw/zinc/80/34/53/519803453.db2.gz MYBALPAZTSJIAM-GDZXGLFHSA-N 1 0 464.694 5.232 40 0 JKABRO CCOc1c(Br)cc(Br)cc1C[NH2+]CCc1c[nH]c2ccccc12 ZINC000016688073 520590534 /nfs/dbraw/zinc/59/05/34/520590534.db2.gz OWRZSYMSYDVNFR-UHFFFAOYSA-N 1 0 452.190 5.424 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCc1ccccc1F ZINC000016688741 520708782 /nfs/dbraw/zinc/70/87/82/520708782.db2.gz WHBAMKWPDAIPCV-ZBZKZAQZSA-N 1 0 472.044 7.295 40 0 JKABRO CCOc1cc(CNCCC[NH+](C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688544 520711286 /nfs/dbraw/zinc/71/12/86/520711286.db2.gz NWHOPYSNLJUZFG-UHFFFAOYSA-N 1 0 490.269 5.775 40 0 JKABRO CCOc1cc(CNCCC[NH2+]C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688545 520711975 /nfs/dbraw/zinc/71/19/75/520711975.db2.gz NRRQPTSDQIQPCC-UHFFFAOYSA-N 1 0 476.242 5.433 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000016688668 520716504 /nfs/dbraw/zinc/71/65/04/520716504.db2.gz IATKLKJPFSPXCE-UHFFFAOYSA-N 1 0 492.816 6.552 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016688468 520717795 /nfs/dbraw/zinc/71/77/95/520717795.db2.gz HVRZIUHOQOEIID-UHFFFAOYSA-N 1 0 460.401 6.312 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1F ZINC000016688727 520718213 /nfs/dbraw/zinc/71/82/13/520718213.db2.gz NAFDHELIEWULCY-UHFFFAOYSA-N 1 0 488.397 5.907 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688447 520721385 /nfs/dbraw/zinc/72/13/85/520721385.db2.gz SWHXUVWRNOFYNR-UHFFFAOYSA-N 1 0 478.789 6.509 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)ccc1OCc1ccc(Cl)cc1Cl ZINC000016689158 520722157 /nfs/dbraw/zinc/72/21/57/520722157.db2.gz NYBDLLYEJNOZOC-UHFFFAOYSA-N 1 0 460.357 5.990 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccccc2Cl)cc(Br)c1OCc1ccccc1Cl ZINC000016688676 520724925 /nfs/dbraw/zinc/72/49/25/520724925.db2.gz QXZMMUDBPTVGPT-UHFFFAOYSA-N 1 0 495.244 7.023 40 0 JKABRO CC[NH+](CC)Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 ZINC000044946380 520751981 /nfs/dbraw/zinc/75/19/81/520751981.db2.gz WERRLXMWKJHZJM-UHFFFAOYSA-N 1 0 472.010 5.235 40 0 JKABRO CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)cc2)CC1 ZINC000020484232 521022128 /nfs/dbraw/zinc/02/21/28/521022128.db2.gz BMWGTLOIMGSMOF-UHFFFAOYSA-N 1 0 498.048 5.625 40 0 JKABRO CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)C[NH2+]6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000070688156 521231820 /nfs/dbraw/zinc/23/18/20/521231820.db2.gz RRKWIQVQKFFJJW-BIBYSSRVSA-N 1 0 469.710 6.248 40 0 biogenic JKABRO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016605795 522442518 /nfs/dbraw/zinc/44/25/18/522442518.db2.gz BZSRFGZXZVHYKT-WXIHSGNDSA-N 1 0 474.472 7.420 40 0 JKABRO COc1cc(C[NH2+]C2CCCCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016195587 522442570 /nfs/dbraw/zinc/44/25/70/522442570.db2.gz FXFJVGVGLTUEDA-UHFFFAOYSA-N 1 0 487.265 7.156 40 0 JKABRO COc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016195642 522453674 /nfs/dbraw/zinc/45/36/74/522453674.db2.gz FZFZCGJCLTZDKU-UHFFFAOYSA-N 1 0 468.783 6.706 40 0 JKABRO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccc(F)cc1 ZINC000016195526 522453701 /nfs/dbraw/zinc/45/37/01/522453701.db2.gz JJRNOOYOTUYKFL-UHFFFAOYSA-N 1 0 483.381 5.989 40 0 JKABRO COc1cc(C[NH2+]CCc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016195644 522455309 /nfs/dbraw/zinc/45/53/09/522455309.db2.gz HHIICLACNMITRR-UHFFFAOYSA-N 1 0 450.793 6.567 40 0 JKABRO COc1cc(C[NH2+]CCc2ccccc2F)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016195646 522455350 /nfs/dbraw/zinc/45/53/50/522455350.db2.gz FIFKJAIMRNLYMC-UHFFFAOYSA-N 1 0 468.783 6.706 40 0 JKABRO COc1cc(C[NH2+]Cc2ccc(F)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000016195782 522465066 /nfs/dbraw/zinc/46/50/66/522465066.db2.gz MJHRDAVZXIGRQA-UHFFFAOYSA-N 1 0 464.762 6.119 40 0 JKABRO COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1F ZINC000016195870 522465653 /nfs/dbraw/zinc/46/56/53/522465653.db2.gz DNIANKXULDZQFN-UHFFFAOYSA-N 1 0 474.326 5.194 40 0 JKABRO COc1ccc(CC[NH2+]Cc2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)cc1OC ZINC000016227426 523974903 /nfs/dbraw/zinc/97/49/03/523974903.db2.gz ZSABRJWHDLWSBU-UHFFFAOYSA-N 1 0 476.400 5.931 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccc(F)cc2)cc1OC ZINC000016227410 523974935 /nfs/dbraw/zinc/97/49/35/523974935.db2.gz XGVZWPDUEZIONP-UHFFFAOYSA-N 1 0 474.370 5.517 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccccc3F)c(OC)c2)cc1 ZINC000016216587 523975035 /nfs/dbraw/zinc/97/50/35/523975035.db2.gz KJIOGFCAFYZTAU-UHFFFAOYSA-N 1 0 474.370 5.517 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cccc(OC)c2OCc2ccc(Cl)cc2Cl)cc1OC ZINC000016228247 523975065 /nfs/dbraw/zinc/97/50/65/523975065.db2.gz VJNSJXMYIGOHFH-UHFFFAOYSA-N 1 0 476.400 5.931 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccccc3)c(OC)c2)cc1OC ZINC000016227386 523975457 /nfs/dbraw/zinc/97/54/57/523975457.db2.gz QZHJQBIXTIZQTC-UHFFFAOYSA-N 1 0 486.406 5.386 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000016216615 523975514 /nfs/dbraw/zinc/97/55/14/523975514.db2.gz UHXPJPOFRNJPAZ-UHFFFAOYSA-N 1 0 450.793 6.567 40 0 JKABRO COc1ccc(CN2CC[NH+](Cc3cccc4ccccc43)CC2)cc1OCc1ccccc1 ZINC000020259332 524033174 /nfs/dbraw/zinc/03/31/74/524033174.db2.gz KYIAMTSGWJVKQC-UHFFFAOYSA-N 1 0 452.598 5.745 40 0 JKABRO COc1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4ccncc4)c4cccc(c34)[C@H](CC(C)C)[NH2+]2)cc1 ZINC000049171638 524063463 /nfs/dbraw/zinc/06/34/63/524063463.db2.gz YKBJZAPYRBLEQT-SVBPBHIXSA-N 1 0 482.628 5.011 40 0 biogenic,in-vitro JKABRO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)ccc1C ZINC000044874249 525272485 /nfs/dbraw/zinc/27/24/85/525272485.db2.gz FGNKSJWLTQHUST-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO C[C@]12CC3CC([NH2+]Cc4cc(Br)ccc4OCc4ccccc4Cl)(C1)C[C@@](C)(C3)C2 ZINC000016605902 525342289 /nfs/dbraw/zinc/34/22/89/525342289.db2.gz CTZABRGAIMBVKQ-WNPZUFKQSA-N 1 0 488.897 7.520 40 0 JKABRO O[C@H](C[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21)c1ccccc1 ZINC000016477378 526276121 /nfs/dbraw/zinc/27/61/21/526276121.db2.gz COXQDJVIZHLCDA-RUZDIDTESA-N 1 0 452.381 6.549 40 0 JKABRO Fc1ccc(C[NH2+]Cc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000016401613 526339001 /nfs/dbraw/zinc/33/90/01/526339001.db2.gz DRJXFFXQFMEAKQ-UHFFFAOYSA-N 1 0 469.181 6.764 40 0 JKABRO O=C(Nc1cccc(F)c1)Nc1cccc(Oc2cc([C@@H]3CCC[NH2+]C3)nc(-c3ccncc3)n2)c1 ZINC000072341351 527351208 /nfs/dbraw/zinc/35/12/08/527351208.db2.gz WYHOVOSGRHWXJQ-LJQANCHMSA-N 1 0 484.535 5.581 40 0 JKABRO O[C@@H](C[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21)c1ccccc1 ZINC000016477375 527653570 /nfs/dbraw/zinc/65/35/70/527653570.db2.gz COXQDJVIZHLCDA-VWLOTQADSA-N 1 0 452.381 6.549 40 0 JKABRO COCC(=O)O[C@@]1(CC[N@H+](C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@H]1C(C)C ZINC000000607970 553711521 /nfs/dbraw/zinc/71/15/21/553711521.db2.gz HBNPJJILLOYFJU-FQLXRVMXSA-N 1 0 495.639 5.271 40 0 JKABRO COc1ccc(NCc2nnc(SCC[NH+]3CCCCC3)n2-c2ccc(Cl)cc2)cc1 ZINC000000925418 553861240 /nfs/dbraw/zinc/86/12/40/553861240.db2.gz BSWRAAKTPMDOGZ-UHFFFAOYSA-N 1 0 458.031 5.119 40 0 JKABRO CCc1cc([C@@H](c2cccc(OC)c2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001235994 553936777 /nfs/dbraw/zinc/93/67/77/553936777.db2.gz CHUIUPSMCNTOKY-RUZDIDTESA-N 1 0 463.647 5.298 40 0 JKABRO CCc1cc([C@@H](c2cccc(Cl)c2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001235988 553936810 /nfs/dbraw/zinc/93/68/10/553936810.db2.gz DNQZZRSPWRLIBK-XMMPIXPASA-N 1 0 468.066 5.943 40 0 JKABRO CCc1cc([C@@H](c2cccc(F)c2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001298765 553941003 /nfs/dbraw/zinc/94/10/03/553941003.db2.gz KKTWDESFRZMMBL-XMMPIXPASA-N 1 0 451.611 5.429 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000001325986 553942147 /nfs/dbraw/zinc/94/21/47/553942147.db2.gz SAJWDJFJQCROHE-XMMPIXPASA-N 1 0 462.663 5.137 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001352971 553956172 /nfs/dbraw/zinc/95/61/72/553956172.db2.gz WHGVAPSZOJGQBG-JOCHJYFZSA-N 1 0 452.986 5.008 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001353319 553956420 /nfs/dbraw/zinc/95/64/20/553956420.db2.gz VLXCNDSMTUSYPT-QFIPXVFZSA-N 1 0 452.986 5.008 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001371119 553961185 /nfs/dbraw/zinc/96/11/85/553961185.db2.gz XFHHYWCBESQXGC-HSZRJFAPSA-N 1 0 467.013 5.317 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001371578 553961705 /nfs/dbraw/zinc/96/17/05/553961705.db2.gz NVNRXEXUWBUUED-NRFANRHFSA-N 1 0 467.013 5.317 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001371376 553961858 /nfs/dbraw/zinc/96/18/58/553961858.db2.gz ZYDQYZNMBJKIJX-JOCHJYFZSA-N 1 0 467.013 5.317 40 0 JKABRO CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374343 553962715 /nfs/dbraw/zinc/96/27/15/553962715.db2.gz XUOONOWRNVOENG-SANMLTNESA-N 1 0 498.656 5.281 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001374997 553963035 /nfs/dbraw/zinc/96/30/35/553963035.db2.gz YQJYFKZJUHNBHA-XMMPIXPASA-N 1 0 458.610 5.040 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000001375202 553963051 /nfs/dbraw/zinc/96/30/51/553963051.db2.gz KYUMRSLLASQUIV-DEOSSOPVSA-N 1 0 476.600 5.179 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375018 553963143 /nfs/dbraw/zinc/96/31/43/553963143.db2.gz XUYJCXDKVBDZMY-JOCHJYFZSA-N 1 0 464.639 5.101 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000001375377 553963449 /nfs/dbraw/zinc/96/34/49/553963449.db2.gz CJJVGLOTGLKOPC-RUZDIDTESA-N 1 0 474.609 5.059 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000001375376 553963506 /nfs/dbraw/zinc/96/35/06/553963506.db2.gz CJJVGLOTGLKOPC-VWLOTQADSA-N 1 0 474.609 5.059 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000001375333 553963608 /nfs/dbraw/zinc/96/36/08/553963608.db2.gz ACPNYXFWXMXFAV-MHZLTWQESA-N 1 0 496.615 5.235 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375421 553963675 /nfs/dbraw/zinc/96/36/75/553963675.db2.gz VYRGYCQBBZLLAJ-JOCHJYFZSA-N 1 0 478.666 5.492 40 0 JKABRO O=C(C[NH+]1CCC(n2cnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc(Cl)c(Cl)c1 ZINC000001380371 553965597 /nfs/dbraw/zinc/96/55/97/553965597.db2.gz VURFVKMUAIXYQV-UHFFFAOYSA-N 1 0 471.310 5.638 40 0 JKABRO CC(C)(C)CC(C)(C)Nc1nc(NC(C)(C)CC(C)(C)C)[nH+]c(NC(C)(C)CC(C)(C)C)n1 ZINC000001571229 553978852 /nfs/dbraw/zinc/97/88/52/553978852.db2.gz DBUFHHJVYLAZLZ-UHFFFAOYSA-N 1 0 462.771 7.752 40 0 JKABRO OC(CN(Cc1ccccc1)Cc1ccccc1)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000001661293 553981810 /nfs/dbraw/zinc/98/18/10/553981810.db2.gz OQIJJKRSYUZNMJ-UHFFFAOYSA-N 1 0 450.626 5.752 40 0 JKABRO O=C(OCC[NH+]1CCCCC1)C(O)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000001710851 553984343 /nfs/dbraw/zinc/98/43/43/553984343.db2.gz VXYDWEPZNSYYEF-UHFFFAOYSA-N 1 0 491.631 6.286 40 0 JKABRO CSc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCCCC2)cc1 ZINC000002546400 554234973 /nfs/dbraw/zinc/23/49/73/554234973.db2.gz UKMRUHLDYQMDEM-XMMPIXPASA-N 1 0 450.673 6.914 40 0 JKABRO CSc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCC(C)CC2)cc1 ZINC000002546406 554235014 /nfs/dbraw/zinc/23/50/14/554235014.db2.gz SDMSOVBQVRSOOV-RUZDIDTESA-N 1 0 464.700 7.160 40 0 JKABRO CCN1c2ccccc2S/C1=C\C=C\C1=C/C(=C/c2sc3ccccc3[n+]2CC)C[C@H](C)C1 ZINC000003880453 554471648 /nfs/dbraw/zinc/47/16/48/554471648.db2.gz ITFYGTSQODOIQX-OAQYLSRUSA-N 1 0 471.715 7.978 40 0 JKABRO CCCCCC[NH+](CCCCCC)C[C@H](O)c1cc(-c2ccccc2)nc2cc(Cl)c(OC)cc21 ZINC000004366604 554477186 /nfs/dbraw/zinc/47/71/86/554477186.db2.gz CONLEDBVBQBWGD-LJAQVGFWSA-N 1 0 497.123 8.060 40 0 JKABRO CCN1c2ccccc2S/C1=C\C=C\C1=C/C(=C/c2sc3ccccc3[n+]2CC)C[C@@H](C)C1 ZINC000004720625 554479088 /nfs/dbraw/zinc/47/90/88/554479088.db2.gz ITFYGTSQODOIQX-NRFANRHFSA-N 1 0 471.715 7.978 40 0 JKABRO CCCCC[NH+](CCCCC)CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]21 ZINC000004804094 554482198 /nfs/dbraw/zinc/48/21/98/554482198.db2.gz WMBWPJZWAYTXBH-UYYVTMAQSA-N 1 0 485.797 8.347 40 0 JKABRO CCCC[C@@H](CC)C[N@@H+](CCOC(=O)c1cc2ccccc2oc1=O)C[C@@H](CC)CCCC ZINC000004886802 554482521 /nfs/dbraw/zinc/48/25/21/554482521.db2.gz YTZKWELADWOJDI-ZRZAMGCNSA-N 1 0 457.655 6.685 40 0 JKABRO COc1ccc(CC[N@@H+]2[C@@H](CC(=O)c3ccccc3)CCC[C@H]2CC(=O)c2ccccc2)cc1OC ZINC000004974262 554484469 /nfs/dbraw/zinc/48/44/69/554484469.db2.gz YKGUBONTOOBZNT-MKPDMIMOSA-N 1 0 485.624 6.015 40 0 JKABRO COc1ccc(CC[NH+]2[C@H](CC(=O)c3ccccc3)CCC[C@H]2CC(=O)c2ccccc2)cc1 ZINC000005082455 554486594 /nfs/dbraw/zinc/48/65/94/554486594.db2.gz AMSBWFOEIREWJZ-SVBPBHIXSA-N 1 0 455.598 6.007 40 0 JKABRO C[N@@H+]1CCC[C@H]1CCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc21 ZINC000005105953 554486866 /nfs/dbraw/zinc/48/68/66/554486866.db2.gz NXVAKNZKQLCDTC-HNNXBMFYSA-N 1 0 450.801 6.230 40 0 JKABRO O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2ccc(F)cc2)C1 ZINC000005415037 554490649 /nfs/dbraw/zinc/49/06/49/554490649.db2.gz IMAPGRJVDPVDGO-PKOBYXMFSA-N 1 0 458.455 5.172 40 0 biogenic,in-vitro JKABRO COc1ccc(-c2csc(N(CCC[NH+](C)C)C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1 ZINC000006075324 554502195 /nfs/dbraw/zinc/50/21/95/554502195.db2.gz MZJMUFHIELJBQT-UHFFFAOYSA-N 1 0 451.636 5.715 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000006078294 554503153 /nfs/dbraw/zinc/50/31/53/554503153.db2.gz FKIOVSNNLADREW-UHFFFAOYSA-N 1 0 464.679 5.303 40 0 JKABRO CCc1ccc(NC(=S)N(CCC[NH+](CC)CC)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000006134828 554506686 /nfs/dbraw/zinc/50/66/86/554506686.db2.gz NAFRYYFOHMQUHW-UHFFFAOYSA-N 1 0 478.706 5.638 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3ccccc3CC)cc2c1 ZINC000006135472 554507268 /nfs/dbraw/zinc/50/72/68/554507268.db2.gz GZZRQHPWHHRMBS-UHFFFAOYSA-N 1 0 480.678 5.030 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000006192984 554517058 /nfs/dbraw/zinc/51/70/58/554517058.db2.gz LNJRDDVRRNPDQW-UHFFFAOYSA-N 1 0 487.069 5.121 40 0 JKABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O ZINC000006193213 554517374 /nfs/dbraw/zinc/51/73/74/554517374.db2.gz YJDGTIDXJKJBJK-UHFFFAOYSA-N 1 0 485.097 5.099 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000006193306 554517403 /nfs/dbraw/zinc/51/74/03/554517403.db2.gz CJSIPCIRFUIXRQ-UHFFFAOYSA-N 1 0 471.070 5.339 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000006193490 554517706 /nfs/dbraw/zinc/51/77/06/554517706.db2.gz IOTPOSSLUQZHCG-UHFFFAOYSA-N 1 0 457.043 5.031 40 0 JKABRO C[NH+](C)CCCN(C(=O)c1ccc(Br)cc1)c1nc(-c2ccc(F)cc2)cs1 ZINC000006878636 554560194 /nfs/dbraw/zinc/56/01/94/554560194.db2.gz CUTFVTPQVLNLFO-UHFFFAOYSA-N 1 0 462.388 5.310 40 0 JKABRO COc1ccc(OC)c(-c2csc(N(CCC[NH+](C)C)C(=O)c3ccccc3Cl)n2)c1 ZINC000006878631 554560228 /nfs/dbraw/zinc/56/02/28/554560228.db2.gz KDDLKYZVIPXTNU-UHFFFAOYSA-N 1 0 459.999 5.079 40 0 JKABRO COc1ccc(CN(CC[C@@]2(Cc3ccccc3)C[C@H](C)[N@H+](C)C[C@H]2C)C(C)=O)cc1OC ZINC000008398721 554573748 /nfs/dbraw/zinc/57/37/48/554573748.db2.gz QMYJRGWDZJUCJC-WENCSYSZSA-N 1 0 452.639 5.032 40 0 JKABRO CC[NH+]1CCN(c2ccc(NC(=O)c3cc4ccccc4c(Br)c3OC)cc2)CC1 ZINC000008832662 554727606 /nfs/dbraw/zinc/72/76/06/554727606.db2.gz BENGJTGHZABQRN-UHFFFAOYSA-N 1 0 468.395 5.005 40 0 JKABRO CC[NH+]1CCN(c2ccc(NC(=O)COc3c(Cl)c(C)c(Cl)c(C)c3Cl)cc2)CC1 ZINC000008832663 554727613 /nfs/dbraw/zinc/72/76/13/554727613.db2.gz BLMAKDHWWMIVEZ-UHFFFAOYSA-N 1 0 470.828 5.423 40 0 JKABRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)CC1 ZINC000008898270 554788690 /nfs/dbraw/zinc/78/86/90/554788690.db2.gz XHCSSTMBZXTJQL-UHFFFAOYSA-N 1 0 479.458 5.087 40 0 JKABRO O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000009062703 554880313 /nfs/dbraw/zinc/88/03/13/554880313.db2.gz PHVACFVFUPJZDC-UHFFFAOYSA-N 1 0 450.529 5.072 40 0 JKABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)CC1 ZINC000009062945 554880367 /nfs/dbraw/zinc/88/03/67/554880367.db2.gz PPRMASNHMUDALO-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4C)CC3)cc2)c(C)c1 ZINC000009062944 554880412 /nfs/dbraw/zinc/88/04/12/554880412.db2.gz JIERMAQKYOANIX-UHFFFAOYSA-N 1 0 491.657 5.263 40 0 JKABRO O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063223 554880791 /nfs/dbraw/zinc/88/07/91/554880791.db2.gz QLCDNWUGZVVLPK-UHFFFAOYSA-N 1 0 476.020 5.163 40 0 JKABRO O=C(NCCSCc1ccc(Cl)cc1Cl)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063305 554881118 /nfs/dbraw/zinc/88/11/18/554881118.db2.gz APFYVZYKDMEUIK-UHFFFAOYSA-N 1 0 471.881 5.908 40 0 JKABRO O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000009063586 554881351 /nfs/dbraw/zinc/88/13/51/554881351.db2.gz NPPLEDCFGYAFLX-UHFFFAOYSA-N 1 0 455.426 5.394 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494778 555406477 /nfs/dbraw/zinc/40/64/77/555406477.db2.gz CUHNKZOOZAAMHF-RUZDIDTESA-N 1 0 472.637 5.430 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013495016 555406903 /nfs/dbraw/zinc/40/69/03/555406903.db2.gz UVFRTAQAPYKATI-XMMPIXPASA-N 1 0 490.627 5.569 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494986 555406912 /nfs/dbraw/zinc/40/69/12/555406912.db2.gz YMZYUJOFFGYBAK-VWLOTQADSA-N 1 0 474.584 5.231 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494980 555406924 /nfs/dbraw/zinc/40/69/24/555406924.db2.gz JMGNZVNFKFMHIV-XMMPIXPASA-N 1 0 476.600 5.261 40 0 JKABRO Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@H](c2nnnn2C2CCCCC2)C(C)C)cc1 ZINC000013498566 555421995 /nfs/dbraw/zinc/42/19/95/555421995.db2.gz MNNVAQMOMFFQPG-NDEPHWFRSA-N 1 0 498.675 6.036 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498576 555422066 /nfs/dbraw/zinc/42/20/66/555422066.db2.gz DJFDDINYAMTDSH-SANMLTNESA-N 1 0 488.611 5.152 40 0 JKABRO Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@H](c2nnnn2C(C)(C)C)C(C)C)cc1 ZINC000013498561 555422144 /nfs/dbraw/zinc/42/21/44/555422144.db2.gz OUPKGCASZVALGV-VWLOTQADSA-N 1 0 472.637 5.286 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498586 555422371 /nfs/dbraw/zinc/42/23/71/555422371.db2.gz XAFVAKAOXJRNRM-MHZLTWQESA-N 1 0 484.648 5.208 40 0 JKABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)cc2c1 ZINC000013498635 555422995 /nfs/dbraw/zinc/42/29/95/555422995.db2.gz KTTJIBFMVZNPEM-VWLOTQADSA-N 1 0 478.641 5.170 40 0 JKABRO COc1ccc2cc(C[N@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498734 555424179 /nfs/dbraw/zinc/42/41/79/555424179.db2.gz KHNAXSSKLZQUHT-SANMLTNESA-N 1 0 492.668 5.560 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498861 555425571 /nfs/dbraw/zinc/42/55/71/555425571.db2.gz QSNCRJQWDYVBQO-DEOSSOPVSA-N 1 0 476.625 5.269 40 0 JKABRO Cc1cc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498874 555425596 /nfs/dbraw/zinc/42/55/96/555425596.db2.gz UJQIFDOPDDHWAU-RUZDIDTESA-N 1 0 474.609 5.239 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@H](c3nnnn3C3CCCC3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498881 555425627 /nfs/dbraw/zinc/42/56/27/555425627.db2.gz CYZNENRUFNUIHX-VWLOTQADSA-N 1 0 462.642 5.388 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498970 555426787 /nfs/dbraw/zinc/42/67/87/555426787.db2.gz IWENFZMNWVGMLD-MUUNZHRXSA-N 1 0 498.675 5.516 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013499099 555427887 /nfs/dbraw/zinc/42/78/87/555427887.db2.gz AULSQPOCGFMSMJ-NDEPHWFRSA-N 1 0 498.675 5.516 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1C ZINC000013499163 555428981 /nfs/dbraw/zinc/42/89/81/555428981.db2.gz QRDKZXBJIQAIRO-SANMLTNESA-N 1 0 488.636 5.305 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1 ZINC000013499251 555429570 /nfs/dbraw/zinc/42/95/70/555429570.db2.gz AXZLIOMLHYABIS-AREMUKBSSA-N 1 0 476.669 5.868 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1 ZINC000013499233 555429598 /nfs/dbraw/zinc/42/95/98/555429598.db2.gz VGKFMQJHFJLPPT-HSZRJFAPSA-N 1 0 450.631 5.118 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499287 555430059 /nfs/dbraw/zinc/43/00/59/555430059.db2.gz BVBFNXGIJBZLMM-RUZDIDTESA-N 1 0 462.642 5.614 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499314 555430427 /nfs/dbraw/zinc/43/04/27/555430427.db2.gz KTQNLGCAUMKZFE-MHZLTWQESA-N 1 0 484.648 5.547 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013499376 555430966 /nfs/dbraw/zinc/43/09/66/555430966.db2.gz RWBHZZRJHXPPPT-VWLOTQADSA-N 1 0 478.641 5.314 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013499374 555430999 /nfs/dbraw/zinc/43/09/99/555430999.db2.gz CEPBSJONPWPAAV-SANMLTNESA-N 1 0 492.668 5.705 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499442 555431312 /nfs/dbraw/zinc/43/13/12/555431312.db2.gz XAPJVCIEHHBFFB-QHCPKHFHSA-N 1 0 450.631 5.172 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499441 555431368 /nfs/dbraw/zinc/43/13/68/555431368.db2.gz XAPJVCIEHHBFFB-HSZRJFAPSA-N 1 0 450.631 5.172 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499466 555431654 /nfs/dbraw/zinc/43/16/54/555431654.db2.gz LAHJDPHKJHAOHI-SANMLTNESA-N 1 0 476.669 5.923 40 0 JKABRO CCC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499530 555432601 /nfs/dbraw/zinc/43/26/01/555432601.db2.gz REVKEPKHQSRINL-NDEPHWFRSA-N 1 0 498.675 5.660 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499570 555433023 /nfs/dbraw/zinc/43/30/23/555433023.db2.gz UJYDBCVPDSTOPS-SANMLTNESA-N 1 0 476.669 5.923 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013499637 555433858 /nfs/dbraw/zinc/43/38/58/555433858.db2.gz BUKMRVFRIMUBJY-AREMUKBSSA-N 1 0 490.696 6.313 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013499661 555434025 /nfs/dbraw/zinc/43/40/25/555434025.db2.gz NDEPJAXMHFDXOP-RUZDIDTESA-N 1 0 488.636 5.449 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500062 555435928 /nfs/dbraw/zinc/43/59/28/555435928.db2.gz BNYBTGKBEBJULR-QHCPKHFHSA-N 1 0 464.658 5.563 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500068 555436068 /nfs/dbraw/zinc/43/60/68/555436068.db2.gz VGCZUQBHJISRME-SANMLTNESA-N 1 0 484.648 5.466 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500096 555436397 /nfs/dbraw/zinc/43/63/97/555436397.db2.gz DEYLNVKHYQZBOH-QFIPXVFZSA-N 1 0 450.631 5.254 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500104 555436516 /nfs/dbraw/zinc/43/65/16/555436516.db2.gz WFCGHANAMXXHHL-VWLOTQADSA-N 1 0 488.611 5.296 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500099 555436522 /nfs/dbraw/zinc/43/65/22/555436522.db2.gz HURNFULKJYIVMN-XMMPIXPASA-N 1 0 462.642 5.614 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500141 555436841 /nfs/dbraw/zinc/43/68/41/555436841.db2.gz UWLSEPBOCNAAPJ-AREMUKBSSA-N 1 0 488.611 5.296 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500158 555437193 /nfs/dbraw/zinc/43/71/93/555437193.db2.gz RCXSBCLUPFMTKG-SANMLTNESA-N 1 0 476.669 6.004 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500153 555437226 /nfs/dbraw/zinc/43/72/26/555437226.db2.gz CRCXWDDVWGFBPL-XMMPIXPASA-N 1 0 464.658 5.644 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500159 555437241 /nfs/dbraw/zinc/43/72/41/555437241.db2.gz AZKHJGXANADXLM-HHHXNRCGSA-N 1 0 484.648 5.547 40 0 JKABRO CCC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500167 555437259 /nfs/dbraw/zinc/43/72/59/555437259.db2.gz PUCIMFOLQQDEET-MUUNZHRXSA-N 1 0 498.675 5.742 40 0 JKABRO CCC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500150 555437332 /nfs/dbraw/zinc/43/73/32/555437332.db2.gz GAWAHBGTGCVOON-MHZLTWQESA-N 1 0 484.648 5.352 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)C3CCCC3)cc2c1 ZINC000013500632 555442158 /nfs/dbraw/zinc/44/21/58/555442158.db2.gz QGMKNLKPQDVJCE-AREMUKBSSA-N 1 0 488.611 5.152 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)C3CCCC3)cc2c1 ZINC000013500633 555442191 /nfs/dbraw/zinc/44/21/91/555442191.db2.gz QGMKNLKPQDVJCE-SANMLTNESA-N 1 0 488.611 5.152 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)cc2c1 ZINC000013500666 555442572 /nfs/dbraw/zinc/44/25/72/555442572.db2.gz MJDBGTYKMKAXNI-SANMLTNESA-N 1 0 492.668 5.560 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500648 555442614 /nfs/dbraw/zinc/44/26/14/555442614.db2.gz NNLQSZVJADVQJB-HHHXNRCGSA-N 1 0 484.648 5.403 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C(C)(C)CC)C(C)C)C3CCCC3)cc2c1 ZINC000013500662 555442626 /nfs/dbraw/zinc/44/26/26/555442626.db2.gz VLSOHOIGWZKLOO-DEOSSOPVSA-N 1 0 480.657 5.200 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500656 555442632 /nfs/dbraw/zinc/44/26/32/555442632.db2.gz HWKBZLFBJRLXQV-MUUNZHRXSA-N 1 0 498.675 5.598 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)cc2c1 ZINC000013500667 555442638 /nfs/dbraw/zinc/44/26/38/555442638.db2.gz MJDBGTYKMKAXNI-AREMUKBSSA-N 1 0 492.668 5.560 40 0 JKABRO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501094 555447251 /nfs/dbraw/zinc/44/72/51/555447251.db2.gz CVODEOFKUNAGRZ-HHHXNRCGSA-N 1 0 498.675 5.660 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501118 555447708 /nfs/dbraw/zinc/44/77/08/555447708.db2.gz WGRPMLMOFAWSFB-JOCHJYFZSA-N 1 0 450.631 5.254 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501164 555448103 /nfs/dbraw/zinc/44/81/03/555448103.db2.gz BXFSMEWQPZDQFU-AREMUKBSSA-N 1 0 488.611 5.296 40 0 JKABRO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501173 555448190 /nfs/dbraw/zinc/44/81/90/555448190.db2.gz DSDVASXNBUVQEX-MHZLTWQESA-N 1 0 484.648 5.352 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501161 555448317 /nfs/dbraw/zinc/44/83/17/555448317.db2.gz YTUTZFRBUPXIBK-VWLOTQADSA-N 1 0 462.642 5.614 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc3c(C(C)(C)C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)cc1OC ZINC000013564679 555499471 /nfs/dbraw/zinc/49/94/71/555499471.db2.gz QIGJKZKBOQVZHF-UHFFFAOYSA-N 1 0 495.023 5.014 40 0 JKABRO Cc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]Cc4ccc(Cl)cc4)cc23)cc1 ZINC000013564702 555499508 /nfs/dbraw/zinc/49/95/08/555499508.db2.gz JUZLUYIAHGSFRN-UHFFFAOYSA-N 1 0 454.961 5.632 40 0 JKABRO Cc1cccc(C(=O)N2CCc3cc(-c4csc(NC(=O)C[N@@H+](C)C5CCCCC5)n4)ccc32)c1 ZINC000013565011 555500644 /nfs/dbraw/zinc/50/06/44/555500644.db2.gz TWOYUPFEDISIHO-UHFFFAOYSA-N 1 0 488.657 5.524 40 0 JKABRO Cc1ccccc1C(=O)N1CCc2cc(-c3csc(NC(=O)C[N@@H+](C)C4CCCCC4)n3)ccc21 ZINC000013565009 555500662 /nfs/dbraw/zinc/50/06/62/555500662.db2.gz WIBCNTQQGHCFOU-UHFFFAOYSA-N 1 0 488.657 5.524 40 0 JKABRO O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000019879737 555525284 /nfs/dbraw/zinc/52/52/84/555525284.db2.gz JPRZLLMGRAQNDA-UHFFFAOYSA-N 1 0 454.401 5.564 40 0 JKABRO COc1cc(C(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000010038207 555604302 /nfs/dbraw/zinc/60/43/02/555604302.db2.gz AMEDPKXRENGXMO-UHFFFAOYSA-N 1 0 464.993 6.166 40 0 JKABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCCSCc3ccc(Cl)cc3Cl)cc2)C1 ZINC000020106146 555639574 /nfs/dbraw/zinc/63/95/74/555639574.db2.gz JJRXHLQWYOEOCO-QGZVFWFLSA-N 1 0 451.463 5.889 40 0 JKABRO CCOC(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000020241903 555737941 /nfs/dbraw/zinc/73/79/41/555737941.db2.gz GISNNJOVTTVMEK-UHFFFAOYSA-N 1 0 456.586 5.570 40 0 JKABRO C[C@H]1C[C@H](C)C[NH+](C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)C1 ZINC000011612289 555789786 /nfs/dbraw/zinc/78/97/86/555789786.db2.gz KZNBPVRNIXGECF-RLFYNMQTSA-N 1 0 494.271 5.658 40 0 JKABRO O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000014411658 555810633 /nfs/dbraw/zinc/81/06/33/555810633.db2.gz WCESXGBJRLRVRK-UHFFFAOYSA-N 1 0 455.783 5.913 40 0 JKABRO COc1ccccc1[C@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000015017570 555858795 /nfs/dbraw/zinc/85/87/95/555858795.db2.gz HKRHDJSZJMQNMK-PQHLKRTFSA-N 1 0 468.597 5.416 40 0 JKABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1Cl ZINC000022073679 555870341 /nfs/dbraw/zinc/87/03/41/555870341.db2.gz UQLRYVGXUIKEIJ-IHAPDJFTSA-N 1 0 474.472 7.276 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccc(F)cc1 ZINC000022073834 555870558 /nfs/dbraw/zinc/87/05/58/555870558.db2.gz BJENXHZOWFXBES-UHFFFAOYSA-N 1 0 488.441 6.624 40 0 JKABRO Clc1ccc(COc2ccc3ccccc3c2C[NH2+]CCCN2CCOCC2)c(Cl)c1 ZINC000022074040 555870585 /nfs/dbraw/zinc/87/05/85/555870585.db2.gz AQGYTVMVGXJJLY-UHFFFAOYSA-N 1 0 459.417 5.538 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1Cl ZINC000022073866 555870621 /nfs/dbraw/zinc/87/06/21/555870621.db2.gz IAXJZWXCNJGDQQ-UHFFFAOYSA-N 1 0 460.445 7.030 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022074159 555871058 /nfs/dbraw/zinc/87/10/58/555871058.db2.gz KMAFQZYFVXMJAK-QGZVFWFLSA-N 1 0 474.826 6.931 40 0 JKABRO C[C@H]([NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000022074171 555871091 /nfs/dbraw/zinc/87/10/91/555871091.db2.gz SRAQYUYRCJNAJG-HNNXBMFYSA-N 1 0 465.218 7.186 40 0 JKABRO CC[NH+](CC)CCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000022075142 555871097 /nfs/dbraw/zinc/87/10/97/555871097.db2.gz CPCIMUABYPTCRD-UHFFFAOYSA-N 1 0 455.824 5.122 40 0 JKABRO CCOc1cc(CNCC[NH+](CC)CC)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022075670 555871150 /nfs/dbraw/zinc/87/11/50/555871150.db2.gz ROMQJFURYACNQD-UHFFFAOYSA-N 1 0 459.845 6.056 40 0 JKABRO COc1cc(C[NH2+]C2CCCCCCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022076327 555871198 /nfs/dbraw/zinc/87/11/98/555871198.db2.gz GHJWLMQDTDNVHD-UHFFFAOYSA-N 1 0 456.841 7.437 40 0 JKABRO COc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022076317 555871217 /nfs/dbraw/zinc/87/12/17/555871217.db2.gz WSOGFVDGYBMLAQ-UHFFFAOYSA-N 1 0 450.392 6.378 40 0 JKABRO COc1cc(C[NH2+]C(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccccc1F ZINC000022076277 555871312 /nfs/dbraw/zinc/87/13/12/555871312.db2.gz FEFFQJCXIPKQNZ-UHFFFAOYSA-N 1 0 452.408 6.480 40 0 JKABRO COc1cc(C[NH2+]Cc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022076690 555871611 /nfs/dbraw/zinc/87/16/11/555871611.db2.gz UZQRWZUKFOLVLX-UHFFFAOYSA-N 1 0 460.799 6.288 40 0 JKABRO COc1cc(C[NH2+]Cc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022076694 555871658 /nfs/dbraw/zinc/87/16/58/555871658.db2.gz GNKLOLCXHBBKJX-UHFFFAOYSA-N 1 0 495.244 6.942 40 0 JKABRO Clc1ccc(COc2ccccc2C[NH2+]CCSc2nnnn2-c2ccccc2)c(Cl)c1 ZINC000022107742 555874395 /nfs/dbraw/zinc/87/43/95/555874395.db2.gz HXGQXQXFXSUTHT-UHFFFAOYSA-N 1 0 486.428 5.430 40 0 JKABRO CCOc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000022107856 555874681 /nfs/dbraw/zinc/87/46/81/555874681.db2.gz PVOVKLFJFSGMDR-UHFFFAOYSA-N 1 0 496.036 5.175 40 0 JKABRO CCOc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccccc1 ZINC000022107912 555874692 /nfs/dbraw/zinc/87/46/92/555874692.db2.gz NEUIINHSQUVQBI-UHFFFAOYSA-N 1 0 496.036 5.175 40 0 JKABRO Clc1cc(Cl)cc(-c2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)o2)c1 ZINC000022108387 555875284 /nfs/dbraw/zinc/87/52/84/555875284.db2.gz ZYFZHWNTUMRZEO-UHFFFAOYSA-N 1 0 460.390 5.501 40 0 JKABRO COc1cccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1Cl ZINC000022108816 555875507 /nfs/dbraw/zinc/87/55/07/555875507.db2.gz SFJFDDMVHAHCCV-UHFFFAOYSA-N 1 0 496.036 5.175 40 0 JKABRO Cc1cc2c(cc1Br)C(=O)[C@@](C[NH+]1CCCCC1)(Sc1ccc(Cl)cc1)CO2 ZINC000015229092 555888358 /nfs/dbraw/zinc/88/83/58/555888358.db2.gz ZOFSPLQYCSXNQB-QFIPXVFZSA-N 1 0 480.855 6.003 40 0 JKABRO Cc1cc2c(cc1Br)C(=O)[C@](C[NH+]1CCCCC1)(Sc1ccc(Cl)cc1)CO2 ZINC000015229090 555888419 /nfs/dbraw/zinc/88/84/19/555888419.db2.gz ZOFSPLQYCSXNQB-JOCHJYFZSA-N 1 0 480.855 6.003 40 0 JKABRO O=C1c2cc(Br)cc(Br)c2OC[C@@]1(C[NH+]1CCCC1)Sc1ccccc1 ZINC000015229102 555888429 /nfs/dbraw/zinc/88/84/29/555888429.db2.gz PBVALLOVMRZTCE-HXUWFJFHSA-N 1 0 497.252 5.414 40 0 JKABRO O=C(OC[C@H]1CCC[N@@H+]2CCCC[C@@H]12)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000015276463 555892073 /nfs/dbraw/zinc/89/20/73/555892073.db2.gz UATSORGDFWLUQU-HIFRSBDPSA-N 1 0 498.958 5.551 40 0 JKABRO CCOC(=O)C1CC[NH+]([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccccc2)CC1 ZINC000015441012 555909153 /nfs/dbraw/zinc/90/91/53/555909153.db2.gz XXZZIKOYNHEZFJ-VWLOTQADSA-N 1 0 476.642 5.982 40 0 JKABRO CCOC(=O)C1CC[NH+]([C@H](c2cccs2)c2c(C)c(C)sc2NC(=O)c2ccccc2)CC1 ZINC000015441214 555909430 /nfs/dbraw/zinc/90/94/30/555909430.db2.gz NKWGKYCEXIGJEH-HSZRJFAPSA-N 1 0 482.671 6.043 40 0 JKABRO COc1ccc(CNC(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(-c3ccc(C(C)(C)C)cc3)on2)cc1 ZINC000015673732 555932877 /nfs/dbraw/zinc/93/28/77/555932877.db2.gz BFLBADDKKBYTBO-GOTSBHOMSA-N 1 0 475.633 5.122 40 0 biogenic,in-vitro JKABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCCC2)cc1)c1cc(Br)ccc1Cl ZINC000022578267 555939030 /nfs/dbraw/zinc/93/90/30/555939030.db2.gz NRDFDXJIYZPFNK-UHFFFAOYSA-N 1 0 466.832 5.215 40 0 JKABRO COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000022580017 555939675 /nfs/dbraw/zinc/93/96/75/555939675.db2.gz DUEHWGAGINPAJN-UHFFFAOYSA-N 1 0 468.189 5.068 40 0 JKABRO Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CC[NH+](C)CC4)cc3)o2)cc1Cl ZINC000022754438 555953482 /nfs/dbraw/zinc/95/34/82/555953482.db2.gz JLOAHHIEFOINSV-ZRDIBKRKSA-N 1 0 495.048 5.187 40 0 JKABRO CC[NH+]1CCN([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023292187 556038232 /nfs/dbraw/zinc/03/82/32/556038232.db2.gz ABCWPAYXMRAIMG-DEOSSOPVSA-N 1 0 468.066 5.998 40 0 JKABRO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)[NH2+][C@@H](C)C13CC4CC(CC(C4)C1)C3)C[C@@H](C)CC2 ZINC000012566329 556064096 /nfs/dbraw/zinc/06/40/96/556064096.db2.gz JFEMLVUKXMCDEG-HLFFORHSSA-N 1 0 472.695 5.571 40 0 JKABRO CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCC[N@H+]1CC ZINC000012635591 556094378 /nfs/dbraw/zinc/09/43/78/556094378.db2.gz WOIZXHARACAJMI-DEOSSOPVSA-N 1 0 476.690 5.391 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000012635702 556094690 /nfs/dbraw/zinc/09/46/90/556094690.db2.gz XYVQEATUUZJMBO-OFVILXPXSA-N 1 0 476.690 5.067 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1F ZINC000012703915 556103131 /nfs/dbraw/zinc/10/31/31/556103131.db2.gz DBQHVBSVOPFBNA-UHFFFAOYSA-N 1 0 452.574 5.050 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000012704600 556103286 /nfs/dbraw/zinc/10/32/86/556103286.db2.gz NMYPPBNKEZKZGS-UHFFFAOYSA-N 1 0 452.574 5.050 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012705957 556103537 /nfs/dbraw/zinc/10/35/37/556103537.db2.gz ZPAMSFOOOBZGIU-UHFFFAOYSA-N 1 0 455.002 5.174 40 0 JKABRO Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc2c(c1)S(=O)(=O)c1ccccc1O2 ZINC000016268905 556131670 /nfs/dbraw/zinc/13/16/70/556131670.db2.gz RPWPBMYMTPFKFV-UHFFFAOYSA-N 1 0 476.577 6.544 40 0 JKABRO Cc1ccc([C@@H]2[C@@H](c3ccccc3)[NH2+][C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000016292212 556133678 /nfs/dbraw/zinc/13/36/78/556133678.db2.gz YCPLRWIUWVTTQW-SXLOSVNLSA-N 1 0 463.624 8.131 40 0 JKABRO Cc1ccc(S[C@@]2(C[NH+]3CCCCC3)COc3cc(C)c(Br)cc3C2=O)cc1 ZINC000016310883 556134376 /nfs/dbraw/zinc/13/43/76/556134376.db2.gz ZCLUWZGSGJZFAF-QHCPKHFHSA-N 1 0 460.437 5.658 40 0 JKABRO Cc1ccc(S[C@]2(C[NH+]3CCCCC3)COc3cc(C)c(Br)cc3C2=O)cc1 ZINC000016310887 556134554 /nfs/dbraw/zinc/13/45/54/556134554.db2.gz ZCLUWZGSGJZFAF-HSZRJFAPSA-N 1 0 460.437 5.658 40 0 JKABRO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(c1ccccc1)c1ccccc1 ZINC000016479875 556140323 /nfs/dbraw/zinc/14/03/23/556140323.db2.gz JFBDSYXLGYNRCY-UHFFFAOYSA-N 1 0 461.609 5.779 40 0 JKABRO NS(=O)(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 ZINC000016492571 556141231 /nfs/dbraw/zinc/14/12/31/556141231.db2.gz QOYHUXQZNDKGKH-UHFFFAOYSA-N 1 0 463.582 5.612 40 0 JKABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1 ZINC000016576125 556144909 /nfs/dbraw/zinc/14/49/09/556144909.db2.gz VCCOANSTZFQUCS-PYMPDBRZSA-N 1 0 484.478 6.731 40 0 JKABRO C[C@H]([NH2+]Cc1cc(Cl)cc(Cl)c1OCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000016576136 556144987 /nfs/dbraw/zinc/14/49/87/556144987.db2.gz QMOCOBNTALFMEO-BTVKBFDZSA-N 1 0 478.891 7.920 40 0 JKABRO C[C@@H]([NH2+]Cc1cc(Br)ccc1OCc1ccccc1)C12CC3CC(CC(C3)C1)C2 ZINC000016576148 556145158 /nfs/dbraw/zinc/14/51/58/556145158.db2.gz YOHGDFIQDCZVFO-VIAIDJOKSA-N 1 0 454.452 6.723 40 0 JKABRO CCOc1cc(C[NH2+][C@H](CC)CO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016611373 556147940 /nfs/dbraw/zinc/14/79/40/556147940.db2.gz SIUHYLAOTXRQLB-MRXNPFEDSA-N 1 0 477.226 5.594 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1 ZINC000016688601 556152383 /nfs/dbraw/zinc/15/23/83/556152383.db2.gz CRIGWBYIGMURAA-DLHGZHJBSA-N 1 0 498.505 7.121 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1 ZINC000016689065 556152704 /nfs/dbraw/zinc/15/27/04/556152704.db2.gz ZCPRAMDVLNJAPC-ZSKPCBGVSA-N 1 0 454.054 7.012 40 0 JKABRO CCCC[NH+](CCCC)C[C@@H](O)c1cc(Cc2ccccc2)nc2c(Cl)cc(Cl)cc12 ZINC000016980083 556194849 /nfs/dbraw/zinc/19/48/49/556194849.db2.gz UNCMEBVGTSPEPE-RUZDIDTESA-N 1 0 459.461 7.068 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](CC)c3nnnn3C3CCCC3)C3CCCCC3)cc2c1 ZINC000013034036 556232049 /nfs/dbraw/zinc/23/20/49/556232049.db2.gz IUSPECDWOYMGEB-VWLOTQADSA-N 1 0 462.642 5.478 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](CC)c3nnnn3C(C)(C)CC)C3CCCCC3)cc2c1 ZINC000013034012 556232104 /nfs/dbraw/zinc/23/21/04/556232104.db2.gz JVPSOHUQVHULHK-XMMPIXPASA-N 1 0 464.658 5.508 40 0 JKABRO O=C(Nc1cccc(Cl)c1)OC[C@H](C[NH+]1CCCCC1)OC(=O)Nc1cccc(Cl)c1 ZINC000017302537 556253386 /nfs/dbraw/zinc/25/33/86/556253386.db2.gz REARRABFLTYFOA-FQEVSTJZSA-N 1 0 466.365 5.645 40 0 JKABRO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCC(C)CC2)c(OC)c1 ZINC000026770885 556260866 /nfs/dbraw/zinc/26/08/66/556260866.db2.gz HSANRXUNKYOMBA-SANMLTNESA-N 1 0 478.658 6.456 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063871 556261150 /nfs/dbraw/zinc/26/11/50/556261150.db2.gz QJBDVWYZOSMPAY-AREMUKBSSA-N 1 0 470.621 5.157 40 0 JKABRO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013064070 556261453 /nfs/dbraw/zinc/26/14/53/556261453.db2.gz RZEUEKYQBZCUKS-RUZDIDTESA-N 1 0 478.641 5.314 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013064071 556261617 /nfs/dbraw/zinc/26/16/17/556261617.db2.gz RZEUEKYQBZCUKS-VWLOTQADSA-N 1 0 478.641 5.314 40 0 JKABRO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064611 556262343 /nfs/dbraw/zinc/26/23/43/556262343.db2.gz PMKCGHPYTSKRLT-AREMUKBSSA-N 1 0 476.669 5.923 40 0 JKABRO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064734 556262679 /nfs/dbraw/zinc/26/26/79/556262679.db2.gz FPUJOVMSTUSWSC-MUUNZHRXSA-N 1 0 498.675 5.660 40 0 JKABRO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064735 556262701 /nfs/dbraw/zinc/26/27/01/556262701.db2.gz FPUJOVMSTUSWSC-NDEPHWFRSA-N 1 0 498.675 5.660 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064847 556262713 /nfs/dbraw/zinc/26/27/13/556262713.db2.gz VATSQIAXMBNONH-SANMLTNESA-N 1 0 476.669 5.923 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064798 556262759 /nfs/dbraw/zinc/26/27/59/556262759.db2.gz XKOLODUXEZJPJJ-XMMPIXPASA-N 1 0 464.658 5.563 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064823 556262785 /nfs/dbraw/zinc/26/27/85/556262785.db2.gz RUMMCLAKNTYTIL-VWLOTQADSA-N 1 0 462.642 5.533 40 0 JKABRO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064989 556263214 /nfs/dbraw/zinc/26/32/14/556263214.db2.gz CIXWMXNCOWTEDL-NDEPHWFRSA-N 1 0 498.675 5.660 40 0 JKABRO CC[NH+](CC)CCC(=O)N1N=C(c2ccccc2)C[C@@H]1C1=N[C@@H](c2ccccc2)N=C1c1ccccc1 ZINC000019074346 556327331 /nfs/dbraw/zinc/32/73/31/556327331.db2.gz ZRYNZQCKUBKUOJ-JOMNFKBKSA-N 1 0 491.639 5.366 40 0 JKABRO CC[NH+](CC)[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccccc1Cl ZINC000028296108 556330632 /nfs/dbraw/zinc/33/06/32/556330632.db2.gz ZORREEMDVWONAS-HXUWFJFHSA-N 1 0 476.802 5.570 40 0 JKABRO COc1ccc(-c2cc3ccccc3n2C[C@@H](O)C[N@H+](Cc2ccccc2)[C@@H]2CCCC[C@@H]2O)cc1 ZINC000028296601 556331033 /nfs/dbraw/zinc/33/10/33/556331033.db2.gz CPUSEDMZFOPLDE-RSGWKFRKSA-N 1 0 484.640 5.484 40 0 JKABRO O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]([C@H](c1ccccc1)[NH+]1CCCCC1)N1CCCCC1 ZINC000019366129 556345720 /nfs/dbraw/zinc/34/57/20/556345720.db2.gz SXPCWCDTYMFJNW-XZWHSSHBSA-N 1 0 468.641 6.743 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCC(C)CC4)cc3)cc2)cc1 ZINC000030866176 556383134 /nfs/dbraw/zinc/38/31/34/556383134.db2.gz PENQDFHZCBSKMV-UHFFFAOYSA-N 1 0 477.630 5.280 40 0 JKABRO CC1=C[C@@H](C[NH2+]Cc2ccccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 ZINC000035442682 560079677 /nfs/dbraw/zinc/07/96/77/560079677.db2.gz DNHKWSNRRSNNSI-FXSPECFOSA-N 1 0 459.638 5.385 40 0 biogenic,in-vitro JKABRO Cc1nc(-c2cccs2)cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(C(F)(F)F)cc2)n1 ZINC000008623083 569592352 /nfs/dbraw/zinc/59/23/52/569592352.db2.gz VRFGLUCSPKQQET-SXLOBPIMSA-N 1 0 486.563 5.140 40 0 biogenic,in-vitro JKABRO CCCC[NH+](CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(-c3ccccc3)cccc12 ZINC000008667853 569592797 /nfs/dbraw/zinc/59/27/97/569592797.db2.gz ADWFYVIJDPDVJI-SSEXGKCCSA-N 1 0 487.087 8.158 40 0 JKABRO CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000059557302 569606794 /nfs/dbraw/zinc/60/67/94/569606794.db2.gz NAIRTXPWWJSAET-UHFFFAOYSA-N 1 0 464.009 5.458 40 0 JKABRO C[C@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C=C12 ZINC000063896871 569615975 /nfs/dbraw/zinc/61/59/75/569615975.db2.gz VLZRPLWEPPNQPC-ROWISCNYSA-N 1 0 462.556 5.142 40 0 JKABRO Cc1ccc([C@H]2[C@@H](c3ccccc3)[NH2+][C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000033718416 569631691 /nfs/dbraw/zinc/63/16/91/569631691.db2.gz YCPLRWIUWVTTQW-LBFZIJHGSA-N 1 0 463.624 8.131 40 0 JKABRO Cc1ccc([C@H]2[C@H](c3ccccc3)[NH2+][C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000033718414 569631738 /nfs/dbraw/zinc/63/17/38/569631738.db2.gz YCPLRWIUWVTTQW-DHWXLLNHSA-N 1 0 463.624 8.131 40 0 JKABRO C[C@H]1CCCC[C@H]1[NH2+]C[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 ZINC000035075093 569674335 /nfs/dbraw/zinc/67/43/35/569674335.db2.gz ABGJQFSDZULDCZ-GAEQEDBASA-N 1 0 488.675 7.658 40 0 JKABRO CN(C)c1ccc([C@@H]2[C@H](c3ccccc3)[NH2+][C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000035188541 569677708 /nfs/dbraw/zinc/67/77/08/569677708.db2.gz IUYBJZJUPWWGKT-GVBYMILNSA-N 1 0 492.666 7.889 40 0 JKABRO COc1ccc([C@H]2[C@@H](c3ccccc3)[NH2+][C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000035188539 569677746 /nfs/dbraw/zinc/67/77/46/569677746.db2.gz CJXWPNYKOJPDKE-LBFZIJHGSA-N 1 0 479.623 7.831 40 0 JKABRO CN(C)c1ccc([C@H]2[C@H](c3ccccc3)[NH2+][C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000035188543 569677844 /nfs/dbraw/zinc/67/78/44/569677844.db2.gz IUYBJZJUPWWGKT-PUPDPRJKSA-N 1 0 492.666 7.889 40 0 JKABRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 ZINC000035362299 569682263 /nfs/dbraw/zinc/68/22/63/569682263.db2.gz RLLKUTIGBHPPPS-UHFFFAOYSA-N 1 0 479.458 5.087 40 0 JKABRO C[C@@H]1C[N@@H+]2CCC[C@H]3CCCCCC[C@H]4CCN5CCC[C@](O)(CCCCCC[C@@H]1O[C@H]32)[C@H]5O4 ZINC000095871255 569729326 /nfs/dbraw/zinc/72/93/26/569729326.db2.gz VJEURJNEIZLTJG-CRWYAUIZSA-N 1 0 476.746 5.696 40 0 JKABRO O=C(Cc1ccc(Cl)cc1)N1CCC[C@]2(CCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)C1 ZINC000096214567 569738429 /nfs/dbraw/zinc/73/84/29/569738429.db2.gz PYVXOAUDNWJGSL-LJAQVGFWSA-N 1 0 459.033 6.207 40 0 JKABRO O=C(Cc1ccc(Cl)cc1)N1CCC[C@]2(CCC[N@H+]2Cc2ccc(C(F)(F)F)cc2)C1 ZINC000096214555 569738482 /nfs/dbraw/zinc/73/84/82/569738482.db2.gz ZGFOREFLMWPLRC-QHCPKHFHSA-N 1 0 450.932 5.559 40 0 JKABRO O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000038860792 569809013 /nfs/dbraw/zinc/80/90/13/569809013.db2.gz QEROVJACIVGLEM-LJQANCHMSA-N 1 0 455.385 6.636 40 0 JKABRO O=C(NCCSCc1c(Cl)cccc1Cl)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000039742218 569811138 /nfs/dbraw/zinc/81/11/38/569811138.db2.gz UGGNKMCDVUZONF-UHFFFAOYSA-N 1 0 455.426 5.394 40 0 JKABRO Cc1cccc(C[NH+]2CCC(C(=O)NCCSCc3ccc(Cl)cc3Cl)CC2)c1 ZINC000039751583 569811370 /nfs/dbraw/zinc/81/13/70/569811370.db2.gz XZAHKEWHACKOAB-UHFFFAOYSA-N 1 0 451.463 5.563 40 0 JKABRO C[C@@H](NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000039757868 569811449 /nfs/dbraw/zinc/81/14/49/569811449.db2.gz TVWMWLNFNOUTEY-HXUWFJFHSA-N 1 0 476.020 5.682 40 0 JKABRO Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc2)c1 ZINC000039759995 569811508 /nfs/dbraw/zinc/81/15/08/569811508.db2.gz RZYDJSLUKGZTBM-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1 ZINC000039761513 569811645 /nfs/dbraw/zinc/81/16/45/569811645.db2.gz QMAWEYGQQTWUQF-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO C[C@H](NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1)c1ccccc1 ZINC000039766051 569811700 /nfs/dbraw/zinc/81/17/00/569811700.db2.gz JYHBACHUXWXQDL-FQEVSTJZSA-N 1 0 476.020 5.682 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)cc1Cl ZINC000039767979 569811768 /nfs/dbraw/zinc/81/17/68/569811768.db2.gz ADLHCYQDXFWKQJ-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](SC(N)=[NH2+])[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118925976 569863772 /nfs/dbraw/zinc/86/37/72/569863772.db2.gz XEWCCXOFZWMFRK-BFIHJRQLSA-N 1 0 478.787 6.189 40 0 JKABRO Cc1ccc[n+]([C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1 ZINC000118926014 569863786 /nfs/dbraw/zinc/86/37/86/569863786.db2.gz WUUGVSCLGPFUAG-IJXDZZBXSA-N 1 0 462.786 8.865 40 0 JKABRO Cc1cc[n+]([C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1 ZINC000118931774 569863967 /nfs/dbraw/zinc/86/39/67/569863967.db2.gz ZGJWGFCDWABXLV-GTMMQOOZSA-N 1 0 462.786 8.865 40 0 JKABRO Cc1cc[n+]([C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1 ZINC000118931776 569863998 /nfs/dbraw/zinc/86/39/98/569863998.db2.gz ZGJWGFCDWABXLV-WUQYGKSGSA-N 1 0 462.786 8.865 40 0 JKABRO Cc1cc2c(cc1Br)C(=O)[C@@](C[N@H+]1CCC[C@@H](C)C1)(Sc1ccccc1)CO2 ZINC000221925725 569883788 /nfs/dbraw/zinc/88/37/88/569883788.db2.gz BJMSWBIHQDIOAG-MWTRTKDXSA-N 1 0 460.437 5.596 40 0 JKABRO Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)c(Br)c1 ZINC000223245292 569904746 /nfs/dbraw/zinc/90/47/46/569904746.db2.gz UYGPESWMJXWBDM-GOTSBHOMSA-N 1 0 499.478 5.337 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000223243805 569904778 /nfs/dbraw/zinc/90/47/78/569904778.db2.gz MXANDNWHLVPBLJ-FGZHOGPDSA-N 1 0 475.445 5.573 40 0 JKABRO Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)c(Br)c1 ZINC000223245130 569904785 /nfs/dbraw/zinc/90/47/85/569904785.db2.gz UYGPESWMJXWBDM-DHIUTWEWSA-N 1 0 499.478 5.337 40 0 JKABRO Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)o1 ZINC000223246035 569904812 /nfs/dbraw/zinc/90/48/12/569904812.db2.gz WVHOHVJTUUYTGM-GOTSBHOMSA-N 1 0 455.027 5.228 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000223285546 569906148 /nfs/dbraw/zinc/90/61/48/569906148.db2.gz GXHKIEVOAJHTIY-NHCUHLMSSA-N 1 0 461.418 5.183 40 0 JKABRO O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000223346346 569908063 /nfs/dbraw/zinc/90/80/63/569908063.db2.gz TWDURTAQFOICNK-UHFFFAOYSA-N 1 0 482.668 5.620 40 0 JKABRO Cc1cc(C)c([C@H](C)NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1C ZINC000223476473 569912627 /nfs/dbraw/zinc/91/26/27/569912627.db2.gz CTHPCFRTSXJHSR-VWLOTQADSA-N 1 0 454.658 6.558 40 0 JKABRO O=C(NCCOc1cccc2ccccc21)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000223559763 569915987 /nfs/dbraw/zinc/91/59/87/569915987.db2.gz RXTODUNURXGJFO-UHFFFAOYSA-N 1 0 478.636 6.103 40 0 JKABRO CC(C)(C)c1ccc(OCCNC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000223649999 569918884 /nfs/dbraw/zinc/91/88/84/569918884.db2.gz XFNNVQSJUWXQPM-UHFFFAOYSA-N 1 0 484.684 6.248 40 0 JKABRO Cc1ccc(C)c(OCCNC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)c1 ZINC000224031799 569931209 /nfs/dbraw/zinc/93/12/09/569931209.db2.gz PYQAGJMXQAIPSO-UHFFFAOYSA-N 1 0 456.630 5.567 40 0 JKABRO Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)ccc1NC(=O)C(C)C ZINC000224082292 569932738 /nfs/dbraw/zinc/93/27/38/569932738.db2.gz VEDMSCPKVBTPKP-FTJBHMTQSA-N 1 0 496.640 5.347 40 0 JKABRO Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)ccc1NC(=O)C(C)C ZINC000224082396 569932768 /nfs/dbraw/zinc/93/27/68/569932768.db2.gz VEDMSCPKVBTPKP-CLJLJLNGSA-N 1 0 496.640 5.347 40 0 JKABRO Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)ccc1NC(=O)C(C)C ZINC000224082347 569932773 /nfs/dbraw/zinc/93/27/73/569932773.db2.gz VEDMSCPKVBTPKP-IZZNHLLZSA-N 1 0 496.640 5.347 40 0 JKABRO CCC1(CC)C[C@@H](NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)c2ccccc2O1 ZINC000224194145 569935953 /nfs/dbraw/zinc/93/59/53/569935953.db2.gz SSTCILOIXKWHSY-HHHXNRCGSA-N 1 0 454.614 6.057 40 0 JKABRO S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(Br)cc1 ZINC000224487292 569945967 /nfs/dbraw/zinc/94/59/67/569945967.db2.gz KSICQGOIGYKOSX-VXKWHMMOSA-N 1 0 476.403 5.207 40 0 JKABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000224590942 569949836 /nfs/dbraw/zinc/94/98/36/569949836.db2.gz ZSFUDYYTTUQZAR-UHFFFAOYSA-N 1 0 451.035 6.158 40 0 JKABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000224645883 569952083 /nfs/dbraw/zinc/95/20/83/569952083.db2.gz TYBXGIICTVKOBM-PMERELPUSA-N 1 0 499.680 5.377 40 0 JKABRO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)ccc2C)cc1 ZINC000224668556 569952989 /nfs/dbraw/zinc/95/29/89/569952989.db2.gz XYZJPPSJXFWHNA-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO O=C(Nc1nnc(SCc2ccccc2)s1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000224746480 569955816 /nfs/dbraw/zinc/95/58/16/569955816.db2.gz RYUAVJDLZHUVPO-UHFFFAOYSA-N 1 0 459.040 5.335 40 0 JKABRO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000224790389 569957729 /nfs/dbraw/zinc/95/77/29/569957729.db2.gz FRUZRSQMZJJBAD-UHFFFAOYSA-N 1 0 460.449 5.118 40 0 JKABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000224835893 569959664 /nfs/dbraw/zinc/95/96/64/569959664.db2.gz HDDPYRXJRGCOIG-UHFFFAOYSA-N 1 0 498.048 5.057 40 0 JKABRO CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000225337718 569991252 /nfs/dbraw/zinc/99/12/52/569991252.db2.gz XARMJHUAFGGWKW-RPBOFIJWSA-N 1 0 455.587 5.232 40 0 JKABRO S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(OC2CCCC2)cc1 ZINC000225363862 569993127 /nfs/dbraw/zinc/99/31/27/569993127.db2.gz QAEGTXUAISOHKX-RRPNLBNLSA-N 1 0 481.625 5.766 40 0 JKABRO CC(C)Sc1nnc(NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)s1 ZINC000225443127 569997019 /nfs/dbraw/zinc/99/70/19/569997019.db2.gz IDAGBVXCCJYCRF-UHFFFAOYSA-N 1 0 466.676 5.746 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1 ZINC000225523781 570002254 /nfs/dbraw/zinc/00/22/54/570002254.db2.gz MAHIPZXNYQMFMF-NRFANRHFSA-N 1 0 455.042 6.434 40 0 JKABRO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)C1 ZINC000225529158 570002896 /nfs/dbraw/zinc/00/28/96/570002896.db2.gz GVUIINPMYZNSIM-WOJBJXKFSA-N 1 0 489.487 6.801 40 0 JKABRO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCCCC3)cc2)C1 ZINC000225548180 570004756 /nfs/dbraw/zinc/00/47/56/570004756.db2.gz ZBTIOVLQFYFLRQ-VXKWHMMOSA-N 1 0 452.614 6.023 40 0 JKABRO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCCCC3)cc2)C1 ZINC000225548147 570004789 /nfs/dbraw/zinc/00/47/89/570004789.db2.gz ZBTIOVLQFYFLRQ-SZPZYZBQSA-N 1 0 452.614 6.023 40 0 JKABRO C[C@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C1 ZINC000225550867 570004946 /nfs/dbraw/zinc/00/49/46/570004946.db2.gz AMRDKWHOTKYQTM-NRFANRHFSA-N 1 0 455.042 6.291 40 0 JKABRO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C1 ZINC000225550988 570004977 /nfs/dbraw/zinc/00/49/77/570004977.db2.gz WAXIWDLCDHFVRV-FGZHOGPDSA-N 1 0 469.069 6.537 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCCC2)cc1)C1(c2ccccc2Cl)CCCCC1 ZINC000225554418 570005239 /nfs/dbraw/zinc/00/52/39/570005239.db2.gz SZKUSEBNQKFHCR-UHFFFAOYSA-N 1 0 469.069 6.826 40 0 JKABRO C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)C1 ZINC000225554268 570005256 /nfs/dbraw/zinc/00/52/56/570005256.db2.gz JPFXPRKAVCQQGX-JOCHJYFZSA-N 1 0 469.069 6.681 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCCC2)cc1)C1(c2ccc(F)cc2)CCOCC1 ZINC000225574741 570006760 /nfs/dbraw/zinc/00/67/60/570006760.db2.gz OFJDQTUHGPBQNY-UHFFFAOYSA-N 1 0 454.586 5.158 40 0 JKABRO C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)C1 ZINC000225577750 570006960 /nfs/dbraw/zinc/00/69/60/570006960.db2.gz YGZYJFSMWQWBRV-NRFANRHFSA-N 1 0 471.041 5.528 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCC2)cc1)C1(c2ccccc2Cl)CCOCC1 ZINC000225577572 570006972 /nfs/dbraw/zinc/00/69/72/570006972.db2.gz LGSWNZXNIPWBBN-UHFFFAOYSA-N 1 0 457.014 5.282 40 0 JKABRO C[C@@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)C1 ZINC000225579768 570007069 /nfs/dbraw/zinc/00/70/69/570007069.db2.gz YTARHNACXCASQE-HXUWFJFHSA-N 1 0 457.014 5.138 40 0 JKABRO CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)CC1 ZINC000225580273 570007221 /nfs/dbraw/zinc/00/72/21/570007221.db2.gz IFQCUPXSGDBQAC-UHFFFAOYSA-N 1 0 471.041 5.528 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCCC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1 ZINC000225580447 570007222 /nfs/dbraw/zinc/00/72/22/570007222.db2.gz GLFOTKLQQABLBB-UHFFFAOYSA-N 1 0 471.041 5.672 40 0 JKABRO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)C1 ZINC000225579931 570007231 /nfs/dbraw/zinc/00/72/31/570007231.db2.gz XIHDISQVFDCQFF-NHCUHLMSSA-N 1 0 471.041 5.384 40 0 JKABRO C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)C1 ZINC000225580349 570007236 /nfs/dbraw/zinc/00/72/36/570007236.db2.gz WCJOTBNXPURKTP-NRFANRHFSA-N 1 0 471.041 5.528 40 0 JKABRO CC[NH+](CC)CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1 ZINC000225582431 570007417 /nfs/dbraw/zinc/00/74/17/570007417.db2.gz XBCVFCYORVZVOK-UHFFFAOYSA-N 1 0 479.448 5.791 40 0 JKABRO CC1CC[NH+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCOCC3)cc2)CC1 ZINC000225582128 570007451 /nfs/dbraw/zinc/00/74/51/570007451.db2.gz DOQQJEVCXMRASJ-UHFFFAOYSA-N 1 0 491.459 5.791 40 0 JKABRO C[C@@H]1CCC[N@H+](CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C1 ZINC000225737363 570018720 /nfs/dbraw/zinc/01/87/20/570018720.db2.gz UOTSYXJDPNBUDV-HXUWFJFHSA-N 1 0 451.680 5.624 40 0 JKABRO CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCC[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000225742604 570019182 /nfs/dbraw/zinc/01/91/82/570019182.db2.gz KNZQKTGGXVBQIG-XMMPIXPASA-N 1 0 460.703 6.384 40 0 JKABRO CC(C)c1nc(Cc2ccc(NC(=O)[C@H]3CCC[N@H+](Cc4ccc(Cl)cc4)C3)cc2)no1 ZINC000225904994 570026695 /nfs/dbraw/zinc/02/66/95/570026695.db2.gz FPBLHGZIBKHWSR-FQEVSTJZSA-N 1 0 452.986 5.288 40 0 JKABRO Brc1ccc(CNC(=[NH+]c2ccccc2)C(c2ccccc2)c2ccccc2)cc1 ZINC000408822096 570052128 /nfs/dbraw/zinc/05/21/28/570052128.db2.gz FGMUFHNJOPVMBY-UHFFFAOYSA-N 1 0 455.399 7.068 40 0 JKABRO O=C(c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000408830896 570052675 /nfs/dbraw/zinc/05/26/75/570052675.db2.gz TYSGTCHZANDEEB-UHFFFAOYSA-N 1 0 453.630 5.104 40 0 JKABRO O=C(NCCSCc1ccccc1Cl)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000408855260 570056358 /nfs/dbraw/zinc/05/63/58/570056358.db2.gz BATXQXARRZVXRY-UHFFFAOYSA-N 1 0 480.077 5.325 40 0 JKABRO O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408860800 570057295 /nfs/dbraw/zinc/05/72/95/570057295.db2.gz FJJCQOQVDRJQIX-UHFFFAOYSA-N 1 0 494.104 5.321 40 0 JKABRO O=C(c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000408923296 570077806 /nfs/dbraw/zinc/07/78/06/570077806.db2.gz BICNAQZBLYPXEZ-UHFFFAOYSA-N 1 0 471.620 5.243 40 0 JKABRO C=C1[NH+]=C(SCc2ccc(F)cc2)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408985893 570092245 /nfs/dbraw/zinc/09/22/45/570092245.db2.gz BJODGJPLZRNHQP-LJQANCHMSA-N 1 0 463.372 5.359 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000253500622 570102363 /nfs/dbraw/zinc/10/23/63/570102363.db2.gz YUGXOPUKUJDEAS-ZEQKJWHPSA-N 1 0 492.668 5.255 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000253616929 570105023 /nfs/dbraw/zinc/10/50/23/570105023.db2.gz XYVQEATUUZJMBO-BWKNWUBXSA-N 1 0 476.690 5.479 40 0 JKABRO COC1(COc2cccc(Cl)c2)CC[NH+](Cc2cccc(OCCCn3ccnc3)c2)CC1 ZINC000257202007 570108304 /nfs/dbraw/zinc/10/83/04/570108304.db2.gz AKBVFYBUOWPYPN-UHFFFAOYSA-N 1 0 470.013 5.066 40 0 JKABRO Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2C(=O)CCC[NH+]2CCCCCC2)n1 ZINC000257202879 570108697 /nfs/dbraw/zinc/10/86/97/570108697.db2.gz ANUJUOWGBCAYFZ-JOCHJYFZSA-N 1 0 456.034 5.089 40 0 JKABRO Cc1ccc(F)cc1C[NH+]1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 ZINC000257207828 570110262 /nfs/dbraw/zinc/11/02/62/570110262.db2.gz BJLWMUBETGKFEN-UHFFFAOYSA-N 1 0 474.620 5.844 40 0 JKABRO O=C1O[C@@]2(CN1Cc1ccccc1)CCC[N@H+](Cc1cccc(OCc3ccccn3)c1)CC2 ZINC000257212923 570111860 /nfs/dbraw/zinc/11/18/60/570111860.db2.gz CFLCVBYVIFYCCU-NDEPHWFRSA-N 1 0 457.574 5.038 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)NC3CCC(C)(C)CC3)[NH2+][C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257212523 570111866 /nfs/dbraw/zinc/11/18/66/570111866.db2.gz CDVCCWHDMDVWGW-TZYHBYERSA-N 1 0 475.052 5.702 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccccc3)[NH2+][C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257215365 570112634 /nfs/dbraw/zinc/11/26/34/570112634.db2.gz CPTNWSYCQKRQHX-BVSLBCMMSA-N 1 0 456.512 5.482 40 0 JKABRO CC(C)=CCOc1cc2c(cc1C[N@H+](C)CCc1ccccc1)OC(C)(C)[C@H]1CC[C@H](C)O[C@H]21 ZINC000257219236 570113910 /nfs/dbraw/zinc/11/39/10/570113910.db2.gz DGCOIKWQTZURGL-ALYLKEMTSA-N 1 0 463.662 6.733 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)[NH2+][C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257220114 570114107 /nfs/dbraw/zinc/11/41/07/570114107.db2.gz DJPIARIOSOZDEJ-HSQYWUDLSA-N 1 0 475.395 5.910 40 0 JKABRO CC(C)c1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)[NH2+]2)c1 ZINC000257221361 570114382 /nfs/dbraw/zinc/11/43/82/570114382.db2.gz DOSRLWYCZSXAFU-YNJKOYDBSA-N 1 0 483.031 6.380 40 0 JKABRO CN(Cc1ccccc1)[C@H]1CC[C@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)[C@H]1O ZINC000257221542 570114608 /nfs/dbraw/zinc/11/46/08/570114608.db2.gz DPNFCWDRFWBIMD-DTXPUJKBSA-N 1 0 471.620 5.376 40 0 JKABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccc(Cl)cc2)Cc2ccc3[nH]ccc3c2)C1 ZINC000257222191 570114736 /nfs/dbraw/zinc/11/47/36/570114736.db2.gz DSHZQRBBZQSGBW-KAYWLYCHSA-N 1 0 490.003 5.205 40 0 JKABRO CCCc1ccc(C[NH+]2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)o1 ZINC000257224297 570115486 /nfs/dbraw/zinc/11/54/86/570115486.db2.gz FBEQNROHXKGNAQ-UHFFFAOYSA-N 1 0 474.645 5.942 40 0 JKABRO O=C1O[C@]2(CN1c1ccc(F)cc1)CCC[N@H+](Cc1ccccc1OCc1cccnc1)CC2 ZINC000257225882 570115890 /nfs/dbraw/zinc/11/58/90/570115890.db2.gz FIFORYNBEWTAMQ-HHHXNRCGSA-N 1 0 461.537 5.181 40 0 JKABRO CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2C(=O)c2ccccc2C[NH+]2CCCCC2)n1 ZINC000257243089 570121058 /nfs/dbraw/zinc/12/10/58/570121058.db2.gz IFKGXOIIINKSJF-SANMLTNESA-N 1 0 469.633 5.173 40 0 JKABRO CC(C)Oc1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)[NH2+]2)c1 ZINC000257243594 570121154 /nfs/dbraw/zinc/12/11/54/570121154.db2.gz IHRJPGHFVXNAHB-OPXMRZJTSA-N 1 0 499.030 6.043 40 0 JKABRO Cc1cc(O[C@H]2C[C@H](NC(=O)OC(C)(C)C)[C@@H]([N@H+](C)CCc3ccccc3)[C@@H]2O)cc(C(C)C)c1 ZINC000257245354 570121555 /nfs/dbraw/zinc/12/15/55/570121555.db2.gz IPCOHUXQNINHEX-GWMMUDDPSA-N 1 0 482.665 5.067 40 0 JKABRO Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCC[N@@H+]2Cc2ccccc2OCc2ccccn2)n1 ZINC000257247472 570122332 /nfs/dbraw/zinc/12/23/32/570122332.db2.gz IZEAIEDKKUHDCF-VWLOTQADSA-N 1 0 469.564 5.566 40 0 JKABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC[C@H](c2nccnc2Oc2ccccc2F)C1 ZINC000257253556 570124146 /nfs/dbraw/zinc/12/41/46/570124146.db2.gz JZJMSUJQQYRDOI-NRFANRHFSA-N 1 0 460.553 5.024 40 0 JKABRO CO[C@@]1(COc2ccc(C)cc2)CCC[N@H+](Cc2ccc(OCCn3ccc(C)n3)cc2)CC1 ZINC000257256428 570125090 /nfs/dbraw/zinc/12/50/90/570125090.db2.gz KLLFUYNPFSMRTD-NDEPHWFRSA-N 1 0 463.622 5.029 40 0 JKABRO COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@H+](Cc4ccccc4-c4ccccc4OC)C[C@@H]32)cc1 ZINC000257258431 570125697 /nfs/dbraw/zinc/12/56/97/570125697.db2.gz KTUWYKHOUCSVEP-MPFGFTFXSA-N 1 0 470.613 5.207 40 0 JKABRO Cc1cc(C(=O)N2Cc3ccccc3OC3(CCC([N@H+](C)CC4CCCCC4)CC3)C2)cs1 ZINC000257260075 570126468 /nfs/dbraw/zinc/12/64/68/570126468.db2.gz LBFOYWVKDFKNNG-UHFFFAOYSA-N 1 0 466.691 6.285 40 0 JKABRO COc1ccccc1[C@@H]1C[N@H+](Cc2ccc(-c3ccccc3C)cc2)C[C@]12CCCCC(=O)N2 ZINC000257260931 570126601 /nfs/dbraw/zinc/12/66/01/570126601.db2.gz LFCFEUCCFKHGDC-BHBYDHKZSA-N 1 0 454.614 5.699 40 0 JKABRO CN1C(=O)CCCC[C@]12C[N@H+](Cc1cccc(OCc3ccccn3)c1)C[C@H]2c1ccccc1 ZINC000257261513 570126929 /nfs/dbraw/zinc/12/69/29/570126929.db2.gz LHRQSCMQBRIBML-LMSSTIIKSA-N 1 0 455.602 5.031 40 0 JKABRO CC(C)(C)C1CCC(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)[NH2+]2)CC1 ZINC000257264830 570127913 /nfs/dbraw/zinc/12/79/13/570127913.db2.gz LWDLRBHUPOWZJV-VDAMFIKVSA-N 1 0 485.116 6.199 40 0 JKABRO COCCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@@H]2[C@H]1CCC[C@@H]2[NH2+]Cc1ccccc1F ZINC000257266299 570128337 /nfs/dbraw/zinc/12/83/37/570128337.db2.gz MCISXEVTNBKBJZ-JARJBNJMSA-N 1 0 459.005 5.159 40 0 JKABRO CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)[NH2+]2)cc1 ZINC000257266184 570128359 /nfs/dbraw/zinc/12/83/59/570128359.db2.gz MBXLULRISKQMQM-HVCNVCAESA-N 1 0 465.041 6.240 40 0 JKABRO COc1ccccc1-c1cccc(C[N@@H+]2C[C@@H](c3cccc(NC(C)=O)c3)[C@]3(C2)CCCCC(=O)N3)c1 ZINC000257266399 570128429 /nfs/dbraw/zinc/12/84/29/570128429.db2.gz MCVUHWAPOGGXON-QCENPCRXSA-N 1 0 497.639 5.349 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(F)c3)[NH2+][C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257268766 570129286 /nfs/dbraw/zinc/12/92/86/570129286.db2.gz MNCKWMUMDMXWGD-BVSLBCMMSA-N 1 0 474.502 5.622 40 0 JKABRO CC1CC[NH+](CCCNC(=O)C2(Cc3cccc(-c4cccc(F)c4)c3)CCOCC2)CC1 ZINC000257270386 570129696 /nfs/dbraw/zinc/12/96/96/570129696.db2.gz MUANHBGGBPBEMQ-UHFFFAOYSA-N 1 0 452.614 5.070 40 0 JKABRO COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)c3ccccc3Cn3ccnc3C)C2)n1 ZINC000257271840 570130177 /nfs/dbraw/zinc/13/01/77/570130177.db2.gz MZZGPNQGOHSDOI-QHCPKHFHSA-N 1 0 466.585 5.330 40 0 JKABRO Cc1n[nH]cc1C[N@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257277563 570131919 /nfs/dbraw/zinc/13/19/19/570131919.db2.gz NYLQAUZIYUQSGH-NDEPHWFRSA-N 1 0 495.067 5.390 40 0 JKABRO C[NH+]1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)CC1 ZINC000257277537 570131925 /nfs/dbraw/zinc/13/19/25/570131925.db2.gz NYHXHPRHILNLQE-UHFFFAOYSA-N 1 0 459.609 5.110 40 0 JKABRO CO[C@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCCCn3cc(C)cn3)cc2)CC1 ZINC000257278117 570131998 /nfs/dbraw/zinc/13/19/98/570131998.db2.gz OAWAPCLXHHEKQN-MUUNZHRXSA-N 1 0 481.612 5.250 40 0 JKABRO O=C1CCC[C@]2(C[N@@H+](Cc3cccc(OCc4ccccc4)c3)C[C@H]2c2ccc(F)c(F)c2)N1 ZINC000257278613 570132369 /nfs/dbraw/zinc/13/23/69/570132369.db2.gz OCXYETJEJYPPLR-RBJSKKJNSA-N 1 0 462.540 5.182 40 0 JKABRO Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCC[N@@H+](C)C4CCCCC4)CCOCC3)c2)c1 ZINC000257282566 570133445 /nfs/dbraw/zinc/13/34/45/570133445.db2.gz OUHMDWMEERZIMQ-UHFFFAOYSA-N 1 0 462.678 5.690 40 0 JKABRO C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)[NH2+][C@@H]1CCCC[C@@H]2N3C(=O)c1ccc(Cc2ccccc2)nc1 ZINC000257285148 570134207 /nfs/dbraw/zinc/13/42/07/570134207.db2.gz PFWGDSFCXBIKMX-PHFAJRBNSA-N 1 0 465.641 5.419 40 0 JKABRO C[C@@]12C[C@H]3[C@H](Cc4ccccc4)[NH2+][C@@H]1CCCC[C@@H]2N3C(=O)c1ccc(Cc2ccccc2)nc1 ZINC000257285149 570134265 /nfs/dbraw/zinc/13/42/65/570134265.db2.gz PFWGDSFCXBIKMX-SQQOACJHSA-N 1 0 465.641 5.419 40 0 JKABRO COCc1ccc(OC)c(C[N@@H+]2CCC[C@@H](c3cc(N4CCCCC4)nc(-c4cccnc4)n3)C2)c1 ZINC000257287044 570134753 /nfs/dbraw/zinc/13/47/53/570134753.db2.gz POGQFDCXMFKBCF-XMMPIXPASA-N 1 0 487.648 5.064 40 0 JKABRO COc1cccc(-c2cc(C(=O)N3[C@H](Cc4ccccc4)[C@@H]4C[C@@]5(C)[C@H](CCC[C@@H]35)[N@@H+]4C)on2)c1 ZINC000257289750 570135394 /nfs/dbraw/zinc/13/53/94/570135394.db2.gz QAAGJCJSRHVKTQ-FBMGDHKISA-N 1 0 471.601 5.049 40 0 JKABRO C[NH+]1CCC(Cc2ccccc2F)(C(=O)N2CCC(Cc3cccc4cccnc43)CC2)CC1 ZINC000257289724 570135419 /nfs/dbraw/zinc/13/54/19/570135419.db2.gz PZXIDXOIPKQVDJ-UHFFFAOYSA-N 1 0 459.609 5.110 40 0 JKABRO O=C(Cc1ccccc1)N[C@@H](C[C@H]1CCCC[N@H+]1Cc1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000257291664 570135952 /nfs/dbraw/zinc/13/59/52/570135952.db2.gz QICCAYUAOKFJOQ-GJZUVCINSA-N 1 0 482.455 6.233 40 0 JKABRO CC1(C(=O)N2CCC[C@H]2c2cncc(Cc3cccc(Cl)c3)n2)CC[NH+](C2CCCC2)CC1 ZINC000257291350 570135958 /nfs/dbraw/zinc/13/59/58/570135958.db2.gz QGPAFTYSJGSXFI-VWLOTQADSA-N 1 0 467.057 5.429 40 0 JKABRO Cc1cccnc1C[NH+]1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 ZINC000257294966 570136875 /nfs/dbraw/zinc/13/68/75/570136875.db2.gz QWLKBSPWZSBOJC-UHFFFAOYSA-N 1 0 457.618 5.100 40 0 JKABRO 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)[NH2+]1 ZINC000257297378 570137609 /nfs/dbraw/zinc/13/76/09/570137609.db2.gz RGZJAKKMPAXUOV-HJNYFJLDSA-N 1 0 492.630 6.175 40 0 JKABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2cccc(Cl)c2)Cc2cccc3[nH]ccc32)C1 ZINC000257299398 570138260 /nfs/dbraw/zinc/13/82/60/570138260.db2.gz RPXXFLXNRITYTF-KAYWLYCHSA-N 1 0 490.003 5.205 40 0 JKABRO COc1cc(C[NH+]2CCC(COc3ccc(C)cc3C)(OC)CC2)ccc1OCCCn1cccn1 ZINC000257299716 570138318 /nfs/dbraw/zinc/13/83/18/570138318.db2.gz RRFHPCMVNGIZNN-UHFFFAOYSA-N 1 0 493.648 5.038 40 0 JKABRO Cc1cc(Nc2nccs2)cc([C@@H]2CCN(C(=O)c3n[nH]c4c3C[C@@H](C(C)(C)C)CC4)C2)[nH+]1 ZINC000257308037 570140924 /nfs/dbraw/zinc/14/09/24/570140924.db2.gz TVDWCHYMZISCHN-SJORKVTESA-N 1 0 464.639 5.094 40 0 JKABRO Cc1ncsc1-c1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4[N@H+](C)[C@H]3Cc2ccccc2)ccn1 ZINC000257310817 570141775 /nfs/dbraw/zinc/14/17/75/570141775.db2.gz UGSNQWIYANMMIC-CPIYQPHESA-N 1 0 472.658 5.212 40 0 JKABRO CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)[NH2+]2)cc1 ZINC000257311304 570141948 /nfs/dbraw/zinc/14/19/48/570141948.db2.gz UIVVYMVGZXDJMB-HVCNVCAESA-N 1 0 481.040 5.904 40 0 JKABRO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@H+](Cc3cnn(C)c3)C2)ccc1Cl ZINC000257312083 570142167 /nfs/dbraw/zinc/14/21/67/570142167.db2.gz UMLIMNAREYQBQH-MUUNZHRXSA-N 1 0 495.067 5.092 40 0 JKABRO COc1ccccc1-c1cccc(CC2(C(=O)NCCC[NH+]3[C@H](C)CCC[C@H]3C)CCOCC2)c1 ZINC000257316239 570143349 /nfs/dbraw/zinc/14/33/49/570143349.db2.gz VETBUIHJGDNNPD-DNQXCXABSA-N 1 0 478.677 5.471 40 0 JKABRO COc1ccccc1-c1cccc(CC2(C(=O)NCCC[NH+]3[C@@H](C)CCC[C@@H]3C)CCOCC2)c1 ZINC000257316241 570143393 /nfs/dbraw/zinc/14/33/93/570143393.db2.gz VETBUIHJGDNNPD-ZEQRLZLVSA-N 1 0 478.677 5.471 40 0 JKABRO CC(C)c1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)[NH2+]2)cc1 ZINC000257321588 570144894 /nfs/dbraw/zinc/14/48/94/570144894.db2.gz WCGKYIAXXCHONK-YNJKOYDBSA-N 1 0 483.031 6.380 40 0 JKABRO CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)[NH2+]2)cc1 ZINC000257321587 570144913 /nfs/dbraw/zinc/14/49/13/570144913.db2.gz WCGKYIAXXCHONK-OPXMRZJTSA-N 1 0 483.031 6.380 40 0 JKABRO COC1(COc2ccc(C)cc2C)CC[NH+](Cc2ccc(OCCCn3cccn3)cc2)CC1 ZINC000257323539 570145504 /nfs/dbraw/zinc/14/55/04/570145504.db2.gz WKSZGWNDAITWRW-UHFFFAOYSA-N 1 0 463.622 5.029 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)[NH2+][C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257324483 570145807 /nfs/dbraw/zinc/14/58/07/570145807.db2.gz WOVXWFTWTKVBGG-BVSLBCMMSA-N 1 0 490.957 6.136 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)[NH2+][C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257324484 570145826 /nfs/dbraw/zinc/14/58/26/570145826.db2.gz WOVXWFTWTKVBGG-HJNYFJLDSA-N 1 0 490.957 6.136 40 0 JKABRO Cc1ncsc1-c1ncccc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[N@H+](C)[C@H]2Cc1ccccc1 ZINC000257328393 570147095 /nfs/dbraw/zinc/14/70/95/570147095.db2.gz XFKMLZSLWKRCFQ-KGRBZTTASA-N 1 0 472.658 5.212 40 0 JKABRO CC[C@H](C)C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257339664 570150363 /nfs/dbraw/zinc/15/03/63/570150363.db2.gz ZCRJZLPXGVRKQE-DWACAAAGSA-N 1 0 471.085 6.204 40 0 JKABRO CC[C@@H](C)C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257339666 570150386 /nfs/dbraw/zinc/15/03/86/570150386.db2.gz ZCRJZLPXGVRKQE-SKCUWOTOSA-N 1 0 471.085 6.204 40 0 JKABRO COc1cc(C[N@@H+]2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCCn1ccnc1 ZINC000257339875 570150403 /nfs/dbraw/zinc/15/04/03/570150403.db2.gz ZDOBYOYQYZWNRV-GDLZYMKVSA-N 1 0 493.648 5.119 40 0 JKABRO CC[C@H](C)C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257339665 570150431 /nfs/dbraw/zinc/15/04/31/570150431.db2.gz ZCRJZLPXGVRKQE-RBISFHTESA-N 1 0 471.085 6.204 40 0 JKABRO O=C(C1CC[NH+](Cc2ccncc2)CC1)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 ZINC000257343201 570151229 /nfs/dbraw/zinc/15/12/29/570151229.db2.gz ZRWSUYHKELWAOK-DEOSSOPVSA-N 1 0 497.565 5.456 40 0 JKABRO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@H+](Cc3ccc4cc[nH]c4c3)C2)ccc1Cl ZINC000257344255 570151700 /nfs/dbraw/zinc/15/17/00/570151700.db2.gz ZWIBRIFINVEFOY-MUUNZHRXSA-N 1 0 496.051 5.040 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[N@@H+]4CCCC[C@H]4C)cc3)CCOCC2)cc1 ZINC000260812517 570159004 /nfs/dbraw/zinc/15/90/04/570159004.db2.gz DTVHYRSNAFZWMH-JOCHJYFZSA-N 1 0 466.622 5.025 40 0 JKABRO Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)ccc1C(C)C ZINC000329071202 570184027 /nfs/dbraw/zinc/18/40/27/570184027.db2.gz ZNQMHYBNSVDVOK-UHFFFAOYSA-N 1 0 473.543 6.191 40 0 JKABRO O=C(Nc1ccccc1Sc1ccccc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000409265355 570188347 /nfs/dbraw/zinc/18/83/47/570188347.db2.gz HSVVFZKIFOTXGP-UHFFFAOYSA-N 1 0 450.607 6.648 40 0 JKABRO C=C1[NH+]=C(SCc2cccc(F)c2)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000409331299 570204337 /nfs/dbraw/zinc/20/43/37/570204337.db2.gz ABRDELALSNMAOU-IBGZPJMESA-N 1 0 463.372 5.359 40 0 JKABRO O=C(C[NH+](C1CCCCC1)C1CCCCC1)Nc1cc(Br)ccc1Br ZINC000408583716 570207354 /nfs/dbraw/zinc/20/73/54/570207354.db2.gz WYZNHOOZYGHNRL-UHFFFAOYSA-N 1 0 472.265 6.118 40 0 JKABRO CC(C)(C)c1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)NCc3cccs3)no2)cc1 ZINC000015673768 291560944 /nfs/dbraw/zinc/56/09/44/291560944.db2.gz RXCGONVGRUAWSH-PMACEKPBSA-N 1 0 451.636 5.175 40 0 biogenic,in-vitro JKABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH+]3CCCCC3)C[C@@H](c3ccccc3F)N21 ZINC000012602928 291585309 /nfs/dbraw/zinc/58/53/09/291585309.db2.gz CMIHOEHDALXLOD-JPTIVFSVSA-N 1 0 461.581 5.137 40 0 biogenic,in-vitro JKABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]Cc3ccccc3)C[C@@H](c3ccccc3F)N21 ZINC000012602896 291585316 /nfs/dbraw/zinc/58/53/16/291585316.db2.gz DFQVQOKNCBBTCF-LXYWRUMBSA-N 1 0 483.587 5.441 40 0 biogenic,in-vitro JKABRO COc1ccccc1CNC(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(C(C)(C)C)cc2)on1 ZINC000015673734 291592638 /nfs/dbraw/zinc/59/26/38/291592638.db2.gz AMUKTHDUNQLYCF-GMAHTHKFSA-N 1 0 475.633 5.122 40 0 biogenic,in-vitro JKABRO COc1cc2c(cc1OCc1ccccc1)C(/C=C/c1ccc(OCc3ccccc3)cc1)=[N+](C)CC2 ZINC000003848753 194364586 /nfs/dbraw/zinc/36/45/86/194364586.db2.gz UHEHPKNKDIHXBF-OBGWFSINSA-N 1 0 490.623 6.554 40 0 JKABRO C[NH+]1CCC(n2cc(-c3ccnc(NC(=O)OC(C)(C)C)c3)c(-c3cccc(F)c3)n2)CC1 ZINC000057775402 195360594 /nfs/dbraw/zinc/36/05/94/195360594.db2.gz WAVAUJBHUFTIPV-UHFFFAOYSA-N 1 0 451.546 5.365 40 0 JKABRO COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)C[NH2+][C@H]2CCC[C@@H](C)[C@@H]2C)cc1 ZINC000021548938 195314736 /nfs/dbraw/zinc/31/47/36/195314736.db2.gz KWTDNYWMQJKEKM-BVGHVSMMSA-N 1 0 469.629 5.940 40 0 JKABRO COc1ccc(Br)cc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000059108650 195389145 /nfs/dbraw/zinc/38/91/45/195389145.db2.gz JPXMEUIQNPTIEY-UHFFFAOYSA-N 1 0 480.406 5.032 40 0 JKABRO CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)c2)cc1 ZINC000044939095 519021149 /nfs/dbraw/zinc/02/11/49/519021149.db2.gz BCYPFJVSUVFIBM-UHFFFAOYSA-N 1 0 469.629 6.475 40 0 JKABRO CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)c2)cc1 ZINC000044938927 519022823 /nfs/dbraw/zinc/02/28/23/519022823.db2.gz KKZITYSFENRFHA-UHFFFAOYSA-N 1 0 454.614 6.453 40 0 JKABRO CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCc2ccccc2)Cc2cn(Cc3ccncc3)c3cccc1c23 ZINC000049171619 519280779 /nfs/dbraw/zinc/28/07/79/519280779.db2.gz UKBGCVSFOHJGPP-UIOOFZCWSA-N 1 0 452.602 5.003 40 0 biogenic,in-vitro JKABRO CCC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022454235 519864760 /nfs/dbraw/zinc/86/47/60/519864760.db2.gz SIGUESLDUAWFPE-UMTXDNHDSA-N 1 0 451.655 5.071 40 0 in-vitro JKABRO CC[NH+](CC)CCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F ZINC000002754850 520619682 /nfs/dbraw/zinc/61/96/82/520619682.db2.gz XCWMALQKDHTIRL-JKSUJKDBSA-N 1 0 492.373 5.312 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCc1ccc(F)cc1 ZINC000016688511 520708795 /nfs/dbraw/zinc/70/87/95/520708795.db2.gz UFRGKQOKELQNNZ-ILGMFUTISA-N 1 0 472.044 7.295 40 0 JKABRO CCOc1cc(C[NH2+]CCOC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688551 520714154 /nfs/dbraw/zinc/71/41/54/520714154.db2.gz YTXCNXFRGHOROV-UHFFFAOYSA-N 1 0 463.199 5.470 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688444 520717259 /nfs/dbraw/zinc/71/72/59/520717259.db2.gz CUTNKLJDYQJBJW-UHFFFAOYSA-N 1 0 474.826 6.413 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccccc1F ZINC000016688747 520717341 /nfs/dbraw/zinc/71/73/41/520717341.db2.gz DZQQICVWKNQENX-UHFFFAOYSA-N 1 0 473.972 5.806 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccccc2F)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688445 520717633 /nfs/dbraw/zinc/71/76/33/520717633.db2.gz KZRTZFMQBPAFML-UHFFFAOYSA-N 1 0 492.816 6.552 40 0 JKABRO CCOc1cc(C[NH2+]C[C@@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688430 520719124 /nfs/dbraw/zinc/71/91/24/520719124.db2.gz HJEMDDLKLAKEGA-SFHVURJKSA-N 1 0 454.792 5.349 40 0 JKABRO CCOc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688566 520719160 /nfs/dbraw/zinc/71/91/60/520719160.db2.gz QZYXGTPHCWWQCI-QFIPXVFZSA-N 1 0 480.819 6.448 40 0 JKABRO CCOc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688429 520719387 /nfs/dbraw/zinc/71/93/87/520719387.db2.gz TZXFTQOHHNPQJF-QFIPXVFZSA-N 1 0 490.825 5.903 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1F ZINC000016688732 520721232 /nfs/dbraw/zinc/72/12/32/520721232.db2.gz OWPYXCGOVVIXSO-UHFFFAOYSA-N 1 0 488.353 5.584 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(F)cc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688502 520721837 /nfs/dbraw/zinc/72/18/37/520721837.db2.gz HQJLYUBXOHOAFL-UHFFFAOYSA-N 1 0 462.334 5.995 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Cl)c1OCc1ccccc1Cl ZINC000016688700 520721859 /nfs/dbraw/zinc/72/18/59/520721859.db2.gz SFXLFQUFFKRFMC-UHFFFAOYSA-N 1 0 460.357 5.990 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016688474 520722579 /nfs/dbraw/zinc/72/25/79/520722579.db2.gz IHZHOGVZBUIMET-UHFFFAOYSA-N 1 0 460.357 5.990 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccncc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688454 520726768 /nfs/dbraw/zinc/72/67/68/520726768.db2.gz YVUSOHSWWFBSMM-UHFFFAOYSA-N 1 0 461.787 5.765 40 0 JKABRO CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)cc2)CC1 ZINC000020457619 521022444 /nfs/dbraw/zinc/02/24/44/521022444.db2.gz FBDRYJDTBFGKKF-UHFFFAOYSA-N 1 0 498.048 5.625 40 0 JKABRO COc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195449 522452525 /nfs/dbraw/zinc/45/25/25/522452525.db2.gz WRMNBKQRCYINEF-UHFFFAOYSA-N 1 0 478.789 6.162 40 0 JKABRO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016195489 522454034 /nfs/dbraw/zinc/45/40/34/522454034.db2.gz GHHRIZPUGDFJHY-UHFFFAOYSA-N 1 0 455.385 6.395 40 0 JKABRO COc1cc(C[NH2+]CCc2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000016195776 522455832 /nfs/dbraw/zinc/45/58/32/522455832.db2.gz DUHWUEFSWOWADO-UHFFFAOYSA-N 1 0 460.799 6.022 40 0 JKABRO COc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195433 522460291 /nfs/dbraw/zinc/46/02/91/522460291.db2.gz VXJYLPHLZYVATJ-OAQYLSRUSA-N 1 0 476.798 5.513 40 0 JKABRO COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(F)cc1 ZINC000016195538 522465375 /nfs/dbraw/zinc/46/53/75/522465375.db2.gz QYBNMOULURRFMG-UHFFFAOYSA-N 1 0 474.326 5.194 40 0 JKABRO COc1cc(C[NH2+]Cc2ccccc2Cl)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195463 522467050 /nfs/dbraw/zinc/46/70/50/522467050.db2.gz YOWJYNMIWWCIFM-UHFFFAOYSA-N 1 0 481.217 6.633 40 0 JKABRO COc1cc(C[NH2+]Cc2ccncc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016195618 522467347 /nfs/dbraw/zinc/46/73/47/522467347.db2.gz XAXZGMGSFBTIOU-UHFFFAOYSA-N 1 0 482.205 6.028 40 0 JKABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]Cc3cccs3)C[C@@H](c3ccc(F)cc3)N21 ZINC000020504063 523807170 /nfs/dbraw/zinc/80/71/70/523807170.db2.gz WEZSMQLACBBAJC-IWRQBJDLSA-N 1 0 489.616 5.503 40 0 biogenic,in-vitro JKABRO COc1ccc(CC[NH2+]Cc2c(OCc3ccccc3Cl)ccc3ccccc32)cc1OC ZINC000016227376 523973832 /nfs/dbraw/zinc/97/38/32/523973832.db2.gz PVLMZPPGIMNVGC-UHFFFAOYSA-N 1 0 461.989 6.422 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000016216612 523974588 /nfs/dbraw/zinc/97/45/88/523974588.db2.gz HUKLIBCSKLUCBA-UHFFFAOYSA-N 1 0 495.244 6.676 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccccc3)c(OC)c2)cc1 ZINC000016216581 523974647 /nfs/dbraw/zinc/97/46/47/523974647.db2.gz QVYXNWWQVPJGPS-UHFFFAOYSA-N 1 0 456.380 5.378 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1 ZINC000016216606 523974772 /nfs/dbraw/zinc/97/47/72/523974772.db2.gz DXEADFFPQKGIQS-UHFFFAOYSA-N 1 0 460.799 6.022 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Cl)c(OCc3ccccc3F)c(OC)c2)cc1OC ZINC000016227401 523975597 /nfs/dbraw/zinc/97/55/97/523975597.db2.gz RFDXTVADLPAYKC-UHFFFAOYSA-N 1 0 459.945 5.416 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)cc1OC ZINC000016227394 523975637 /nfs/dbraw/zinc/97/56/37/523975637.db2.gz VMZNNTUYDOHYLN-UHFFFAOYSA-N 1 0 459.945 5.416 40 0 JKABRO COc1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4cccnc4)c4cccc(c34)[C@H](CC(C)C)[NH2+]2)cc1 ZINC000049171590 524063414 /nfs/dbraw/zinc/06/34/14/524063414.db2.gz ONMBBOZWXRIISZ-SVBPBHIXSA-N 1 0 482.628 5.011 40 0 biogenic,in-vitro JKABRO COc1cccc(C[NH2+]CCc2c[nH]c3ccccc23)c1OCc1ccc(Cl)cc1Cl ZINC000016228245 526018019 /nfs/dbraw/zinc/01/80/19/526018019.db2.gz DCLZDSGNPOPFIR-UHFFFAOYSA-N 1 0 455.385 6.395 40 0 JKABRO Fc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000016401411 526330098 /nfs/dbraw/zinc/33/00/98/526330098.db2.gz TVBVMRCUVLUGJX-UHFFFAOYSA-N 1 0 483.208 6.806 40 0 JKABRO Clc1ccc(COc2ccc(Br)cc2C[NH2+]Cc2cccs2)c(Cl)c1 ZINC000016430634 526950888 /nfs/dbraw/zinc/95/08/88/526950888.db2.gz BKWCPVXUBDESIO-UHFFFAOYSA-N 1 0 457.220 6.686 40 0 JKABRO Clc1ccc(COc2ccc(Br)cc2C[NH2+]CCc2c[nH]c3ccccc23)cc1 ZINC000016525336 526951174 /nfs/dbraw/zinc/95/11/74/526951174.db2.gz VADGRZDHDQFMLT-UHFFFAOYSA-N 1 0 469.810 6.495 40 0 JKABRO O=c1c(-c2cc3ccccc3s2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2cnc3ccccc3c2)C1 ZINC000020503199 527448047 /nfs/dbraw/zinc/44/80/47/527448047.db2.gz PAYOVPBPLPQZPH-NZQKXSOJSA-N 1 0 463.606 5.898 40 0 biogenic,in-vitro JKABRO FC(F)(F)c1ccc(Cl)c(NC(=S)N2CCCC3=C[C@H]4C[C@H](C[N@@H+]5CCCC[C@H]45)[C@@H]32)c1 ZINC000033699475 527682736 /nfs/dbraw/zinc/68/27/36/527682736.db2.gz XBGBXONEELVYPX-OBNJBMLMSA-N 1 0 470.004 5.951 40 0 JKABRO CCc1cc([C@H](c2ccccc2F)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001236007 553936705 /nfs/dbraw/zinc/93/67/05/553936705.db2.gz JIACWQKOZLMSBD-DEOSSOPVSA-N 1 0 451.611 5.429 40 0 JKABRO CC(=O)Nc1sc2c(c1[C@@H](c1cccnc1)[NH+]1CCC(Cc3ccccc3)CC1)CCCC2 ZINC000001236032 553936814 /nfs/dbraw/zinc/93/68/14/553936814.db2.gz NLLBKJXMHNGBNF-HHHXNRCGSA-N 1 0 459.659 6.024 40 0 JKABRO CCOc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCC(C)CC2)cc1 ZINC000001298098 553940711 /nfs/dbraw/zinc/94/07/11/553940711.db2.gz JJAIEKCBLMIITK-XMMPIXPASA-N 1 0 452.620 6.430 40 0 JKABRO CCc1cc([C@H](c2ccc(OC)cc2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001298687 553940731 /nfs/dbraw/zinc/94/07/31/553940731.db2.gz ZBWCFPOHSCLXSF-VWLOTQADSA-N 1 0 463.647 5.298 40 0 JKABRO CCOc1ccc([C@@H](c2cc(CC)sc2NC(=O)c2ccccc2)N2CC[NH+](CC)CC2)cc1 ZINC000001298696 553940759 /nfs/dbraw/zinc/94/07/59/553940759.db2.gz IYWWDHXCQXUWQY-SANMLTNESA-N 1 0 477.674 5.688 40 0 JKABRO O=C(C[NH+]1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1)N(C1CCCCC1)C1CCCCC1 ZINC000001326232 553942155 /nfs/dbraw/zinc/94/21/55/553942155.db2.gz GKCJNWRPZJZTJA-UHFFFAOYSA-N 1 0 457.062 5.890 40 0 JKABRO Cc1ccc2[nH]c(C3CC[NH+](CC(=O)N4c5ccccc5CCc5ccccc54)CC3)nc2c1 ZINC000001335242 553949930 /nfs/dbraw/zinc/94/99/30/553949930.db2.gz AIRMJUKOURBZIN-UHFFFAOYSA-N 1 0 450.586 5.514 40 0 JKABRO O=C(C[NH+]1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1)Nc1ccc(C2CCCCC2)cc1 ZINC000001358804 553957944 /nfs/dbraw/zinc/95/79/44/553957944.db2.gz BNCJYPVDODSFSJ-UHFFFAOYSA-N 1 0 451.014 6.082 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001371115 553960916 /nfs/dbraw/zinc/96/09/16/553960916.db2.gz CAJPGVZDZAFKIQ-HSZRJFAPSA-N 1 0 467.013 5.317 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001371111 553960957 /nfs/dbraw/zinc/96/09/57/553960957.db2.gz DQKTYJZNJBKWBK-OAQYLSRUSA-N 1 0 467.013 5.317 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001371366 553961827 /nfs/dbraw/zinc/96/18/27/553961827.db2.gz WCDMOCYWYYZVAN-FQEVSTJZSA-N 1 0 467.013 5.317 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](CC)c3nnnn3Cc3ccco3)C3CCCCC3)cc2c1 ZINC000001374085 553962745 /nfs/dbraw/zinc/96/27/45/553962745.db2.gz CDMJNKOPMZALGE-RUZDIDTESA-N 1 0 474.609 5.004 40 0 JKABRO CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374329 553962810 /nfs/dbraw/zinc/96/28/10/553962810.db2.gz UBZOBGRUBKIYND-MUUNZHRXSA-N 1 0 492.627 5.219 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375542 553963433 /nfs/dbraw/zinc/96/34/33/553963433.db2.gz KMFLAFGTWZWXEY-HSZRJFAPSA-N 1 0 458.610 5.040 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375541 553963533 /nfs/dbraw/zinc/96/35/33/553963533.db2.gz KMFLAFGTWZWXEY-QHCPKHFHSA-N 1 0 458.610 5.040 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375436 553963650 /nfs/dbraw/zinc/96/36/50/553963650.db2.gz DVYREOGBKKVIEM-VWLOTQADSA-N 1 0 498.656 5.395 40 0 JKABRO O=C(C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)N(c1ccccc1)c1ccccc1 ZINC000001380612 553965560 /nfs/dbraw/zinc/96/55/60/553965560.db2.gz JPSSGNQNVXIAGA-UHFFFAOYSA-N 1 0 479.506 5.452 40 0 JKABRO CCCC[NH+](CCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1 ZINC000001567987 553978399 /nfs/dbraw/zinc/97/83/99/553978399.db2.gz LRRKRMAXGOEXSF-MHZLTWQESA-N 1 0 471.472 7.658 40 0 JKABRO CCCCCc1cc(OC(=O)CCC[NH+](CC)CC)c2c(c1)OC(C)(C)[C@H]1CCC(C)=C[C@@H]21 ZINC000001571584 553978756 /nfs/dbraw/zinc/97/87/56/553978756.db2.gz AQPWWRKGDSHBSA-RPWUZVMVSA-N 1 0 455.683 7.058 40 0 JKABRO CCCC[NH+](CCCC)C[C@H](O)c1cc(Cc2ccccc2)nc2c(Cl)cc(Cl)cc12 ZINC000001597011 553980195 /nfs/dbraw/zinc/98/01/95/553980195.db2.gz UNCMEBVGTSPEPE-VWLOTQADSA-N 1 0 459.461 7.068 40 0 JKABRO CC[C@H]([NH2+][C@H](C)c1ccccc1)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000001643424 553981465 /nfs/dbraw/zinc/98/14/65/553981465.db2.gz LEEIPUVFEJZPMX-GIGWZHCTSA-N 1 0 479.620 7.157 40 0 JKABRO CCCC[NH+](CCCC)C[C@](C)(O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cc(C)cc12 ZINC000001702367 553983647 /nfs/dbraw/zinc/98/36/47/553983647.db2.gz BYMBCWWJULPKCW-NDEPHWFRSA-N 1 0 453.070 7.282 40 0 JKABRO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCC(C)CC2)cc1OC ZINC000002546472 554234986 /nfs/dbraw/zinc/23/49/86/554234986.db2.gz JEUHAKWBUWNNHN-AREMUKBSSA-N 1 0 478.658 6.456 40 0 JKABRO CCOc1ccc([C@H](c2cc(CC)sc2NC(=O)c2ccccc2)[NH+]2CCC(C)CC2)cc1 ZINC000002551828 554235405 /nfs/dbraw/zinc/23/54/05/554235405.db2.gz DBJJCXOZVOQQBB-AREMUKBSSA-N 1 0 462.659 6.783 40 0 JKABRO CCc1cc([C@H](c2cccc(Cl)c2)[NH+]2CCC(C)CC2)c(NC(=O)c2ccccc2)s1 ZINC000002551892 554235664 /nfs/dbraw/zinc/23/56/64/554235664.db2.gz ZASGTWAGVLSTRG-DEOSSOPVSA-N 1 0 453.051 7.038 40 0 JKABRO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccc(C(F)(F)F)c2)[NH+]2C[C@H](C)C[C@@H](C)C2)c1C ZINC000002659608 554273718 /nfs/dbraw/zinc/27/37/18/554273718.db2.gz YIYHGBBJAPVMAK-CKNGIIGNSA-N 1 0 490.591 7.296 40 0 JKABRO COc1ccc(CC[N@@H+]2[C@@H](CC(=O)c3ccccc3)CCC[C@H]2CC(=O)c2ccccc2)cc1 ZINC000005082452 554486347 /nfs/dbraw/zinc/48/63/47/554486347.db2.gz AMSBWFOEIREWJZ-MKPDMIMOSA-N 1 0 455.598 6.007 40 0 JKABRO O=C1c2c(c3ccccc3nc2/C=C\c2ccc(Cl)c(Cl)c2)C(=O)N1CC[NH+]1CCCCC1 ZINC000005083212 554486599 /nfs/dbraw/zinc/48/65/99/554486599.db2.gz FMEXYMLLUKMJGC-LUAWRHEFSA-N 1 0 480.395 5.794 40 0 JKABRO C[NH+](C)CCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000006075322 554502321 /nfs/dbraw/zinc/50/23/21/554502321.db2.gz RMMQMQNOODUFTC-UHFFFAOYSA-N 1 0 456.055 6.360 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000006078164 554502773 /nfs/dbraw/zinc/50/27/73/554502773.db2.gz JMJWCUAGPXGCCO-UHFFFAOYSA-N 1 0 478.706 5.693 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078159 554502833 /nfs/dbraw/zinc/50/28/33/554502833.db2.gz LRKRCMIJSVRKKT-UHFFFAOYSA-N 1 0 464.679 5.384 40 0 JKABRO CCOc1ccc(NC(=S)N(CCC[NH+](CC)CC)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000006078163 554502857 /nfs/dbraw/zinc/50/28/57/554502857.db2.gz YXAVRRCPGXVSSK-UHFFFAOYSA-N 1 0 494.705 5.475 40 0 JKABRO CCOc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 ZINC000006078281 554503145 /nfs/dbraw/zinc/50/31/45/554503145.db2.gz UWIJVPCXYHBRDL-UHFFFAOYSA-N 1 0 480.678 5.084 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3ccccc3CC)cc2c1 ZINC000006135060 554506980 /nfs/dbraw/zinc/50/69/80/554506980.db2.gz MYBAMHRSMAVHSK-UHFFFAOYSA-N 1 0 464.679 5.194 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)Nc3ccc(C)cc3)cc2c1 ZINC000006135015 554507070 /nfs/dbraw/zinc/50/70/70/554507070.db2.gz BFWMVPZUKAYMLB-UHFFFAOYSA-N 1 0 464.679 5.330 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000006192977 554517028 /nfs/dbraw/zinc/51/70/28/554517028.db2.gz JPSWHVQTPXFLQX-UHFFFAOYSA-N 1 0 469.029 5.564 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000006193271 554517347 /nfs/dbraw/zinc/51/73/47/554517347.db2.gz UGIRWBLERXTYGA-UHFFFAOYSA-N 1 0 471.070 5.339 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3cccc(Cl)c3)cc2c1 ZINC000006193369 554517357 /nfs/dbraw/zinc/51/73/57/554517357.db2.gz TWAVLVDUUULOAP-UHFFFAOYSA-N 1 0 487.069 5.121 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000006193289 554517386 /nfs/dbraw/zinc/51/73/86/554517386.db2.gz JHMGNNGPZHRVNE-UHFFFAOYSA-N 1 0 471.070 5.339 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000006193437 554517678 /nfs/dbraw/zinc/51/76/78/554517678.db2.gz LJOJVFQPHFYXNV-UHFFFAOYSA-N 1 0 471.070 5.339 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)Nc3ccc(F)cc3)cc2c1 ZINC000006197697 554519195 /nfs/dbraw/zinc/51/91/95/554519195.db2.gz HLTFSPXVRGZACG-UHFFFAOYSA-N 1 0 468.642 5.161 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000006511278 554548365 /nfs/dbraw/zinc/54/83/65/554548365.db2.gz HSUNFSLSXJAEIT-UHFFFAOYSA-N 1 0 484.109 7.140 40 0 JKABRO CC[NH+]1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)CC1 ZINC000008832664 554727673 /nfs/dbraw/zinc/72/76/73/554727673.db2.gz YTQOAQGEYLYBOB-CSKARUKUSA-N 1 0 470.400 6.047 40 0 JKABRO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1 ZINC000008832658 554727679 /nfs/dbraw/zinc/72/76/79/554727679.db2.gz DABUTSPFBFSBEY-UHFFFAOYSA-N 1 0 454.368 5.103 40 0 JKABRO CC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C/c2ccc(OC)c(OC)c2)nc2cccc(Cl)c21 ZINC000009057037 554876084 /nfs/dbraw/zinc/87/60/84/554876084.db2.gz FWUQJYNVJGGUFG-JRJUITNWSA-N 1 0 483.056 6.393 40 0 JKABRO CCCC(CCC)C(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+](CC)CC)c1ccccc1CC2 ZINC000009057547 554876705 /nfs/dbraw/zinc/87/67/05/554876705.db2.gz VFGOYNOHLFTAAW-UHFFFAOYSA-N 1 0 463.666 6.337 40 0 JKABRO Cc1ccccc1C[NH+]1CCC(C(=O)NCCSCc2c(Cl)cccc2Cl)CC1 ZINC000009062919 554880499 /nfs/dbraw/zinc/88/04/99/554880499.db2.gz QLRPJSFUYWALOW-UHFFFAOYSA-N 1 0 451.463 5.563 40 0 JKABRO O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000009062818 554880503 /nfs/dbraw/zinc/88/05/03/554880503.db2.gz XTCOCDZBFADWHZ-UHFFFAOYSA-N 1 0 499.636 5.491 40 0 JKABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2)c1 ZINC000009063041 554880517 /nfs/dbraw/zinc/88/05/17/554880517.db2.gz PYPPLMNLTRIWHA-JOCHJYFZSA-N 1 0 455.602 5.337 40 0 JKABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)ccc4C)cc3)CC2)cc1 ZINC000009063147 554880793 /nfs/dbraw/zinc/88/07/93/554880793.db2.gz XYFPMBFXCNLGIA-UHFFFAOYSA-N 1 0 491.657 5.263 40 0 JKABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3)CC2)cc1 ZINC000009063153 554880798 /nfs/dbraw/zinc/88/07/98/554880798.db2.gz HHSKTGSBEOXNFF-UHFFFAOYSA-N 1 0 491.657 5.263 40 0 JKABRO O=C(NCCSCc1c(Cl)cccc1Cl)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063310 554880941 /nfs/dbraw/zinc/88/09/41/554880941.db2.gz ODKGWQZAJIBXOH-UHFFFAOYSA-N 1 0 471.881 5.908 40 0 JKABRO Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1 ZINC000009063329 554881081 /nfs/dbraw/zinc/88/10/81/554881081.db2.gz JIGYGKTUNDJDOX-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc2)cc1 ZINC000009063427 554881111 /nfs/dbraw/zinc/88/11/11/554881111.db2.gz XPSQINTWWYQREM-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)cc2)c1 ZINC000009063607 554881394 /nfs/dbraw/zinc/88/13/94/554881394.db2.gz HBIMECNHTUULNO-UHFFFAOYSA-N 1 0 495.620 5.094 40 0 JKABRO CC[n+]1c(/C=C2/C=C(/C=C/C=C/N(C(C)=O)c3ccccc3)CC(C)(C)C2)sc2ccccc21 ZINC000013401564 555395987 /nfs/dbraw/zinc/39/59/87/555395987.db2.gz DCEJGKWJYMNTSD-UHFFFAOYSA-N 1 0 469.674 7.462 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000013494723 555406023 /nfs/dbraw/zinc/40/60/23/555406023.db2.gz YFUAIPMAVACAQX-AREMUKBSSA-N 1 0 486.620 5.182 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494830 555406409 /nfs/dbraw/zinc/40/64/09/555406409.db2.gz SJWIRRSGSRMPJK-AREMUKBSSA-N 1 0 496.615 5.235 40 0 JKABRO CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494782 555406558 /nfs/dbraw/zinc/40/65/58/555406558.db2.gz NZKGOXUFRVTDAC-AREMUKBSSA-N 1 0 470.621 5.400 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494982 555406788 /nfs/dbraw/zinc/40/67/88/555406788.db2.gz JMGNZVNFKFMHIV-DEOSSOPVSA-N 1 0 476.600 5.261 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)cc2c1 ZINC000013498452 555420625 /nfs/dbraw/zinc/42/06/25/555420625.db2.gz CVUQYPDAXZLVRP-MHZLTWQESA-N 1 0 484.648 5.267 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498525 555421533 /nfs/dbraw/zinc/42/15/33/555421533.db2.gz KMVUNUGYPFBROW-SANMLTNESA-N 1 0 476.669 5.860 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498549 555422023 /nfs/dbraw/zinc/42/20/23/555422023.db2.gz JYIBESLALBFOBE-MHZLTWQESA-N 1 0 484.648 5.403 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498575 555422091 /nfs/dbraw/zinc/42/20/91/555422091.db2.gz DJFDDINYAMTDSH-AREMUKBSSA-N 1 0 488.611 5.152 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013498622 555422934 /nfs/dbraw/zinc/42/29/34/555422934.db2.gz FACOPNJIVSBWAP-DEOSSOPVSA-N 1 0 480.657 5.200 40 0 JKABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013498720 555423677 /nfs/dbraw/zinc/42/36/77/555423677.db2.gz CRQNHUYBYCVIEB-XMMPIXPASA-N 1 0 480.657 5.200 40 0 JKABRO Cc1cc2cc(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498875 555425532 /nfs/dbraw/zinc/42/55/32/555425532.db2.gz UJQIFDOPDDHWAU-VWLOTQADSA-N 1 0 474.609 5.239 40 0 JKABRO Cc1cc2cc(CN(CCc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498882 555425543 /nfs/dbraw/zinc/42/55/43/555425543.db2.gz VBVHDZBPNNJTQJ-MUUNZHRXSA-N 1 0 498.675 5.689 40 0 JKABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013498866 555425587 /nfs/dbraw/zinc/42/55/87/555425587.db2.gz LVWGXRPPWVLLJV-XMMPIXPASA-N 1 0 464.658 5.418 40 0 JKABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498862 555425591 /nfs/dbraw/zinc/42/55/91/555425591.db2.gz ZOTKPPAGMBHHHX-XMMPIXPASA-N 1 0 492.693 5.738 40 0 JKABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498856 555425606 /nfs/dbraw/zinc/42/56/06/555425606.db2.gz CSMDQNPOKGBZJJ-RUZDIDTESA-N 1 0 487.652 5.071 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@@H](c3nnnn3C3CCCC3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013499030 555427262 /nfs/dbraw/zinc/42/72/62/555427262.db2.gz TVLWEFCELCXHBQ-RUZDIDTESA-N 1 0 462.642 5.388 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013499045 555427646 /nfs/dbraw/zinc/42/76/46/555427646.db2.gz FJZJVIVICYBBPF-SANMLTNESA-N 1 0 476.669 5.779 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)c(=O)[nH]c2c1C ZINC000013499141 555428391 /nfs/dbraw/zinc/42/83/91/555428391.db2.gz WYZRYEZFGLDZLF-SANMLTNESA-N 1 0 476.669 5.779 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1 ZINC000013499234 555429547 /nfs/dbraw/zinc/42/95/47/555429547.db2.gz VGKFMQJHFJLPPT-QHCPKHFHSA-N 1 0 450.631 5.118 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013499239 555429640 /nfs/dbraw/zinc/42/96/40/555429640.db2.gz CPIYTZDGOXKRNW-AREMUKBSSA-N 1 0 476.669 5.868 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1 ZINC000013499252 555429672 /nfs/dbraw/zinc/42/96/72/555429672.db2.gz AXZLIOMLHYABIS-SANMLTNESA-N 1 0 476.669 5.868 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499284 555429949 /nfs/dbraw/zinc/42/99/49/555429949.db2.gz MBZKZYQSIUGTKQ-DEOSSOPVSA-N 1 0 464.658 5.644 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499329 555430315 /nfs/dbraw/zinc/43/03/15/555430315.db2.gz YRIXLPQYDQJXNS-RUZDIDTESA-N 1 0 474.609 5.140 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499325 555430391 /nfs/dbraw/zinc/43/03/91/555430391.db2.gz MOZHNAWOZXZCNM-AREMUKBSSA-N 1 0 488.611 5.296 40 0 JKABRO CCC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499333 555430442 /nfs/dbraw/zinc/43/04/42/555430442.db2.gz KIPXVWXOTWRDNY-HHHXNRCGSA-N 1 0 484.648 5.352 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499455 555431693 /nfs/dbraw/zinc/43/16/93/555431693.db2.gz UBBJZDUMSGDTGH-RUZDIDTESA-N 1 0 478.685 5.953 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499458 555431726 /nfs/dbraw/zinc/43/17/26/555431726.db2.gz WZSYYAUHYGIOOG-DEOSSOPVSA-N 1 0 464.658 5.563 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499465 555431745 /nfs/dbraw/zinc/43/17/45/555431745.db2.gz LAHJDPHKJHAOHI-AREMUKBSSA-N 1 0 476.669 5.923 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499468 555431860 /nfs/dbraw/zinc/43/18/60/555431860.db2.gz DODOPCQAAUTLQE-VWLOTQADSA-N 1 0 462.642 5.533 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499525 555432102 /nfs/dbraw/zinc/43/21/02/555432102.db2.gz HCFTUTPXYOHRQJ-RUZDIDTESA-N 1 0 474.609 5.059 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499494 555432160 /nfs/dbraw/zinc/43/21/60/555432160.db2.gz DZUOGGALXMOEMM-MHZLTWQESA-N 1 0 484.648 5.466 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499492 555432242 /nfs/dbraw/zinc/43/22/42/555432242.db2.gz AYUNZVIYRUWXGU-NDEPHWFRSA-N 1 0 498.675 5.856 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499528 555432670 /nfs/dbraw/zinc/43/26/70/555432670.db2.gz UEYNDHACKFPWLU-SANMLTNESA-N 1 0 488.636 5.449 40 0 JKABRO CCC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499529 555432685 /nfs/dbraw/zinc/43/26/85/555432685.db2.gz REVKEPKHQSRINL-MUUNZHRXSA-N 1 0 498.675 5.660 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499586 555432980 /nfs/dbraw/zinc/43/29/80/555432980.db2.gz RFYHCSNPVHPFMY-NDEPHWFRSA-N 1 0 498.675 5.856 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499559 555432986 /nfs/dbraw/zinc/43/29/86/555432986.db2.gz RUVAFQZKKTULRR-RUZDIDTESA-N 1 0 478.685 5.953 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499562 555433047 /nfs/dbraw/zinc/43/30/47/555433047.db2.gz ZRLXLMAMROESQU-DEOSSOPVSA-N 1 0 464.658 5.563 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013499638 555434079 /nfs/dbraw/zinc/43/40/79/555434079.db2.gz BUKMRVFRIMUBJY-SANMLTNESA-N 1 0 490.696 6.313 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500072 555435947 /nfs/dbraw/zinc/43/59/47/555435947.db2.gz OHWSQCSMODGDAO-DEOSSOPVSA-N 1 0 474.609 5.059 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500065 555435991 /nfs/dbraw/zinc/43/59/91/555435991.db2.gz BAAALFQOJCXVNQ-RUZDIDTESA-N 1 0 476.669 5.923 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500083 555436422 /nfs/dbraw/zinc/43/64/22/555436422.db2.gz GMUYPWNZLNAASI-HHHXNRCGSA-N 1 0 498.675 5.856 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500077 555436471 /nfs/dbraw/zinc/43/64/71/555436471.db2.gz SMCKRYOEVNADJA-XMMPIXPASA-N 1 0 478.685 5.953 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500121 555436765 /nfs/dbraw/zinc/43/67/65/555436765.db2.gz DTXVIFQGTUNHSU-AREMUKBSSA-N 1 0 484.648 5.547 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500119 555436818 /nfs/dbraw/zinc/43/68/18/555436818.db2.gz YTTAORWICQOCOS-RUZDIDTESA-N 1 0 476.669 6.004 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500113 555436922 /nfs/dbraw/zinc/43/69/22/555436922.db2.gz DJZCDQSUMZSGGP-JOCHJYFZSA-N 1 0 450.631 5.254 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500133 555436929 /nfs/dbraw/zinc/43/69/29/555436929.db2.gz ULLGJPASRCRJCR-HSZRJFAPSA-N 1 0 450.631 5.254 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500117 555436968 /nfs/dbraw/zinc/43/69/68/555436968.db2.gz CVZUPEHYUAHNGM-XMMPIXPASA-N 1 0 462.642 5.614 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500164 555437199 /nfs/dbraw/zinc/43/71/99/555437199.db2.gz ZLFHBEYJKTYQAD-VWLOTQADSA-N 1 0 474.609 5.140 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500155 555437345 /nfs/dbraw/zinc/43/73/45/555437345.db2.gz NLJLVBGFQNECTJ-RUZDIDTESA-N 1 0 462.642 5.614 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013500200 555437620 /nfs/dbraw/zinc/43/76/20/555437620.db2.gz GJNBMPIFAUDYPW-QFIPXVFZSA-N 1 0 494.640 5.065 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500190 555437703 /nfs/dbraw/zinc/43/77/03/555437703.db2.gz HZDBGBZWFUOVGW-VWLOTQADSA-N 1 0 494.684 5.735 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500188 555437887 /nfs/dbraw/zinc/43/78/87/555437887.db2.gz RWFQHDPVVVDDAZ-DEOSSOPVSA-N 1 0 480.657 5.344 40 0 JKABRO Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000013500355 555439284 /nfs/dbraw/zinc/43/92/84/555439284.db2.gz XWXJGWHVIPPESH-AREMUKBSSA-N 1 0 488.611 5.477 40 0 JKABRO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500598 555441790 /nfs/dbraw/zinc/44/17/90/555441790.db2.gz TUFZRCULOBAUAP-AREMUKBSSA-N 1 0 488.636 5.305 40 0 JKABRO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500599 555441897 /nfs/dbraw/zinc/44/18/97/555441897.db2.gz TUFZRCULOBAUAP-SANMLTNESA-N 1 0 488.636 5.305 40 0 JKABRO Cc1cccc2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c12 ZINC000013500609 555442139 /nfs/dbraw/zinc/44/21/39/555442139.db2.gz HBUNHLXCVCPUDR-SANMLTNESA-N 1 0 470.621 5.013 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)cc2c1 ZINC000013500628 555442144 /nfs/dbraw/zinc/44/21/44/555442144.db2.gz YDRDOWAKNFQVEF-RUZDIDTESA-N 1 0 462.642 5.470 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500657 555442590 /nfs/dbraw/zinc/44/25/90/555442590.db2.gz HWKBZLFBJRLXQV-NDEPHWFRSA-N 1 0 498.675 5.598 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C3CCCC3)C(C)C)C3CCCC3)cc2c1 ZINC000013500665 555442599 /nfs/dbraw/zinc/44/25/99/555442599.db2.gz WWFACJMEFSRVPV-RUZDIDTESA-N 1 0 478.641 5.170 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013501211 555448079 /nfs/dbraw/zinc/44/80/79/555448079.db2.gz CGUZTHHYTDSERG-QHCPKHFHSA-N 1 0 492.624 5.035 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](CC)c3nnnn3C3CCCC3)C3CCCCC3)cc2c1 ZINC000013501190 555448250 /nfs/dbraw/zinc/44/82/50/555448250.db2.gz SQADVJQOUQXJDT-VWLOTQADSA-N 1 0 478.641 5.314 40 0 JKABRO COc1ccc(CN(CC[C@@]2(Cc3ccccc3)C[C@H](C)[N@H+](C)C[C@@H]2C)C(C)=O)cc1OC ZINC000013511584 555483263 /nfs/dbraw/zinc/48/32/63/555483263.db2.gz QMYJRGWDZJUCJC-VPYPWEPUSA-N 1 0 452.639 5.032 40 0 JKABRO Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CC[NH+](C5CCCCC5)CC4)n3n2)c1 ZINC000013562733 555497581 /nfs/dbraw/zinc/49/75/81/555497581.db2.gz RPFIJRPNMUPODP-UHFFFAOYSA-N 1 0 451.618 5.826 40 0 JKABRO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ncoc1-c1ccc(F)cc1 ZINC000013565391 555501485 /nfs/dbraw/zinc/50/14/85/555501485.db2.gz ZGFQAEAFHUOWMC-UHFFFAOYSA-N 1 0 456.521 5.055 40 0 JKABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)C1 ZINC000020106019 555639580 /nfs/dbraw/zinc/63/95/80/555639580.db2.gz VPRBACHVRVQXAN-QFIPXVFZSA-N 1 0 468.641 6.699 40 0 JKABRO O=C(NCCSCc1ccccc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000020239922 555734590 /nfs/dbraw/zinc/73/45/90/555734590.db2.gz WSNQFTSYRBMKOH-UHFFFAOYSA-N 1 0 458.671 5.805 40 0 JKABRO CCOC(=O)c1ccccc1NC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000020241904 555737920 /nfs/dbraw/zinc/73/79/20/555737920.db2.gz YRCOEXTTYRRDMR-UHFFFAOYSA-N 1 0 456.586 5.570 40 0 JKABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2)CC1 ZINC000014277258 555785521 /nfs/dbraw/zinc/78/55/21/555785521.db2.gz QMJRZYZCCWHOJU-UHFFFAOYSA-N 1 0 483.037 5.177 40 0 JKABRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2)CC1 ZINC000014277244 555785530 /nfs/dbraw/zinc/78/55/30/555785530.db2.gz SIAZPIDLPBLYOM-UHFFFAOYSA-N 1 0 489.428 5.132 40 0 JKABRO C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000014291060 555791829 /nfs/dbraw/zinc/79/18/29/555791829.db2.gz FFFOUGZWHFZNSR-LJQANCHMSA-N 1 0 484.427 5.722 40 0 JKABRO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1sc2cc(Cl)ccc2c1Cl ZINC000014291064 555791835 /nfs/dbraw/zinc/79/18/35/555791835.db2.gz MLCUFFXHXCLXEM-UHFFFAOYSA-N 1 0 496.463 6.783 40 0 JKABRO C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000014291061 555791854 /nfs/dbraw/zinc/79/18/54/555791854.db2.gz FFFOUGZWHFZNSR-IBGZPJMESA-N 1 0 484.427 5.722 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(OCc3ccccc3)c(OC)cc2Br)cc1 ZINC000020518180 555792308 /nfs/dbraw/zinc/79/23/08/555792308.db2.gz VZUYJQZESAGFEH-UHFFFAOYSA-N 1 0 456.380 5.378 40 0 JKABRO CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)[N+]2=C(SC(c3ccccc3)C2=O)N1C ZINC000020568902 555822284 /nfs/dbraw/zinc/82/22/84/555822284.db2.gz SQVSFJIAAKLBIC-HSZRJFAPSA-O 1 0 454.575 5.360 40 0 JKABRO Cc1ccc([C@H]([C@H](O)C(=O)c2c[nH]c3ccccc23)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000015018026 555858909 /nfs/dbraw/zinc/85/89/09/555858909.db2.gz GWDURCNKVLOSMB-DGPALRBDSA-N 1 0 452.598 5.716 40 0 JKABRO Cc1ccc([C@@H]([C@H](O)C(=O)c2c[nH]c3ccccc23)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000015018025 555859045 /nfs/dbraw/zinc/85/90/45/555859045.db2.gz GWDURCNKVLOSMB-JDXGNMNLSA-N 1 0 452.598 5.716 40 0 JKABRO Cc1ccc([C@H]([C@@H](O)C(=O)c2c[nH]c3ccccc23)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000015018024 555859055 /nfs/dbraw/zinc/85/90/55/555859055.db2.gz GWDURCNKVLOSMB-PQHLKRTFSA-N 1 0 452.598 5.716 40 0 JKABRO Cc1ccc([C@@H]([C@@H](O)C(=O)c2c[nH]c3ccccc23)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000015018023 555859062 /nfs/dbraw/zinc/85/90/62/555859062.db2.gz GWDURCNKVLOSMB-MFMCTBQISA-N 1 0 452.598 5.716 40 0 JKABRO O=C(c1c[nH]c2ccccc12)[C@H](O)[C@H](c1ccc(Cl)cc1)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000015017732 555859069 /nfs/dbraw/zinc/85/90/69/555859069.db2.gz RSNWAQHUGWKRKE-LMSSTIIKSA-N 1 0 473.016 6.061 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1Cl ZINC000022073649 555870232 /nfs/dbraw/zinc/87/02/32/555870232.db2.gz KUBGWRGSLRUMTO-CBKZDSQWSA-N 1 0 488.499 7.666 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022073661 555870251 /nfs/dbraw/zinc/87/02/51/555870251.db2.gz JVMBJLCJMRITFH-VZQOBPCUSA-N 1 0 472.044 7.151 40 0 JKABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022073675 555870277 /nfs/dbraw/zinc/87/02/77/555870277.db2.gz AULJMIITBFRMQY-KMOWTAILSA-N 1 0 474.472 7.276 40 0 JKABRO COc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1Cl ZINC000022073700 555870296 /nfs/dbraw/zinc/87/02/96/555870296.db2.gz NCBJICALJSZETG-UHFFFAOYSA-N 1 0 490.869 6.749 40 0 JKABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022073689 555870325 /nfs/dbraw/zinc/87/03/25/555870325.db2.gz ZPYLTPIUOQAQNI-SNWHFVAUSA-N 1 0 458.017 6.761 40 0 JKABRO Clc1ccc(COc2ccc3ccccc3c2C[NH2+]C2C3CC4CC(C3)CC2C4)c(Cl)c1 ZINC000022073725 555870351 /nfs/dbraw/zinc/87/03/51/555870351.db2.gz IUFTYWLXDPWTBR-UHFFFAOYSA-N 1 0 466.452 7.640 40 0 JKABRO Clc1ccc(COc2ccc(Br)cc2C[NH2+]CCCN2CCOCC2)c(Cl)c1 ZINC000022074071 555870545 /nfs/dbraw/zinc/87/05/45/555870545.db2.gz CXXSMFYPWMQXSL-UHFFFAOYSA-N 1 0 488.253 5.147 40 0 JKABRO COc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022074201 555870908 /nfs/dbraw/zinc/87/09/08/555870908.db2.gz ZPHGYNZTOCNBLV-HNNXBMFYSA-N 1 0 450.793 7.085 40 0 JKABRO CCOc1cc(C[NH2+]C2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022074261 555870978 /nfs/dbraw/zinc/87/09/78/555870978.db2.gz RBFPFDOJEAFRKH-UHFFFAOYSA-N 1 0 473.238 6.766 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000022074167 555871074 /nfs/dbraw/zinc/87/10/74/555871074.db2.gz GLIAZQHBNOZCKU-QGZVFWFLSA-N 1 0 474.826 6.931 40 0 JKABRO COc1cc(C[NH2+][C@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022074203 555871085 /nfs/dbraw/zinc/87/10/85/555871085.db2.gz ZPHGYNZTOCNBLV-OAHLLOKOSA-N 1 0 450.793 7.085 40 0 JKABRO COc1cc(C[NH2+]C(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022076247 555871158 /nfs/dbraw/zinc/87/11/58/555871158.db2.gz GVXHBVDUQSRTDC-UHFFFAOYSA-N 1 0 468.863 6.995 40 0 JKABRO CCOc1cc(C[NH2+]C2CCCCCCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022076325 555871164 /nfs/dbraw/zinc/87/11/64/555871164.db2.gz YIOSSNCUVJAQHV-UHFFFAOYSA-N 1 0 470.868 7.827 40 0 JKABRO CC(C)(C)CC(C)(C)[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000022076268 555871245 /nfs/dbraw/zinc/87/12/45/555871245.db2.gz YJVZWACVCFABGU-UHFFFAOYSA-N 1 0 473.282 7.639 40 0 JKABRO CCOc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCc1ccccc1F ZINC000022076316 555871281 /nfs/dbraw/zinc/87/12/81/555871281.db2.gz CGIKRODKDHLFEI-UHFFFAOYSA-N 1 0 464.419 6.768 40 0 JKABRO COc1cc(C[NH2+]C(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccc(F)cc1 ZINC000022076276 555871290 /nfs/dbraw/zinc/87/12/90/555871290.db2.gz WYKMZIWJZLBLJZ-UHFFFAOYSA-N 1 0 452.408 6.480 40 0 JKABRO CC[NH+](CC)CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000022075521 555871317 /nfs/dbraw/zinc/87/13/17/555871317.db2.gz PQQNQAWCZPOVQM-UHFFFAOYSA-N 1 0 460.243 5.766 40 0 JKABRO Cc1ccc(C[NH2+]Cc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000022076709 555871514 /nfs/dbraw/zinc/87/15/14/555871514.db2.gz KXXZQJTVGROGCK-UHFFFAOYSA-N 1 0 465.218 6.933 40 0 JKABRO COc1ccc(C[NH2+]Cc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1 ZINC000022076737 555871559 /nfs/dbraw/zinc/87/15/59/555871559.db2.gz NUHJXDJOQKBGGP-UHFFFAOYSA-N 1 0 476.798 5.989 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(OC)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022076749 555871584 /nfs/dbraw/zinc/87/15/84/555871584.db2.gz BFPJLMPSRLDLGF-UHFFFAOYSA-N 1 0 490.825 6.379 40 0 JKABRO COc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1cccnc1 ZINC000022076904 555871600 /nfs/dbraw/zinc/87/16/00/555871600.db2.gz GKUFSLABSAHDTA-UHFFFAOYSA-N 1 0 457.412 5.490 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(OC)cc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022076759 555871617 /nfs/dbraw/zinc/87/16/17/555871617.db2.gz DKFUYNGHCINWCQ-UHFFFAOYSA-N 1 0 474.370 5.864 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1F ZINC000022076763 555871664 /nfs/dbraw/zinc/87/16/64/555871664.db2.gz UNAAPQUNEOYFKN-UHFFFAOYSA-N 1 0 474.370 5.864 40 0 JKABRO COc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1cccnc1 ZINC000022076910 555871895 /nfs/dbraw/zinc/87/18/95/555871895.db2.gz CGVIACHMLJDOGT-UHFFFAOYSA-N 1 0 457.412 5.346 40 0 JKABRO c1ccc(COc2ccc3ccccc3c2C[NH2+]CCSc2nnnn2-c2ccccc2)cc1 ZINC000022107809 555874637 /nfs/dbraw/zinc/87/46/37/555874637.db2.gz NRDYGMONCLSFLF-UHFFFAOYSA-N 1 0 467.598 5.276 40 0 JKABRO COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C[NH2+][C@@H](C)C34CC5CC(CC(C5)C3)C4)o2)c1 ZINC000022108478 555875626 /nfs/dbraw/zinc/87/56/26/555875626.db2.gz SENPOJXPSMDEDC-ZCZKMIILSA-N 1 0 451.563 5.214 40 0 JKABRO Clc1ccc(COc2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)cc2)cc1 ZINC000022108766 555875638 /nfs/dbraw/zinc/87/56/38/555875638.db2.gz YNWVZGDNNRJLID-UHFFFAOYSA-N 1 0 466.010 5.167 40 0 JKABRO Fc1ccc(COc2ccc(Cl)cc2C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1 ZINC000022108991 555875800 /nfs/dbraw/zinc/87/58/00/555875800.db2.gz GZAKZZIWSNEQBI-UHFFFAOYSA-N 1 0 484.000 5.306 40 0 JKABRO Fc1ccc(COc2ccc3ccccc3c2C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1 ZINC000022109024 555875846 /nfs/dbraw/zinc/87/58/46/555875846.db2.gz LMSJQYJMYMOGLE-UHFFFAOYSA-N 1 0 499.615 5.806 40 0 JKABRO CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc21 ZINC000015150970 555880717 /nfs/dbraw/zinc/88/07/17/555880717.db2.gz FBRKYRSUSJWLHH-QLWBXOBMSA-N 1 0 478.633 5.102 40 0 biogenic,in-vitro JKABRO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCCCC2)cc1OC ZINC000015441131 555909042 /nfs/dbraw/zinc/90/90/42/555909042.db2.gz MHVXKWVCWUBOTN-RUZDIDTESA-N 1 0 464.631 6.210 40 0 JKABRO C=COCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000022581119 555939921 /nfs/dbraw/zinc/93/99/21/555939921.db2.gz KVFPQYPJYZBMDS-UHFFFAOYSA-N 1 0 463.569 5.476 40 0 JKABRO CC[NH+](CC)Cc1ccc(NC(=O)c2cc(Br)cc(Br)c2OC)cc1 ZINC000022706220 555943465 /nfs/dbraw/zinc/94/34/65/555943465.db2.gz VZJUCRFURJVCEF-UHFFFAOYSA-N 1 0 470.205 5.314 40 0 JKABRO COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(C[NH+]2CCCCC2)cc1 ZINC000022739113 555948573 /nfs/dbraw/zinc/94/85/73/555948573.db2.gz JTJKNVZNFZIURW-UHFFFAOYSA-N 1 0 482.216 5.458 40 0 JKABRO O=C1[C@H]2[C@H](Cc3ccccc3)[NH2+][C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000012376246 555963524 /nfs/dbraw/zinc/96/35/24/555963524.db2.gz JZNSHSOKIWJMSS-MLCQCVOFSA-N 1 0 451.353 5.055 40 0 JKABRO CS(=O)(=O)NCCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2 ZINC000015770679 555989029 /nfs/dbraw/zinc/98/90/29/555989029.db2.gz BXFTWSYEUKUABX-UHFFFAOYSA-N 1 0 495.668 5.112 40 0 JKABRO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1C[C@H]2CCC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000012494430 555990307 /nfs/dbraw/zinc/99/03/07/555990307.db2.gz WGBAOHIEBXQJGQ-YQQQUEKLSA-N 1 0 451.920 6.066 40 0 JKABRO CC[NH+]1CCN([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023292177 556038319 /nfs/dbraw/zinc/03/83/19/556038319.db2.gz CZYGTXKPOCBQCR-DEOSSOPVSA-N 1 0 451.611 5.483 40 0 JKABRO CC[NH+]1CCN([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccccc2Cl)CC1 ZINC000023292207 556038344 /nfs/dbraw/zinc/03/83/44/556038344.db2.gz XREUTNJPJDDAMN-XMMPIXPASA-N 1 0 468.066 5.998 40 0 JKABRO CCOc1cc(C[NH2+]CCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000023471939 556074016 /nfs/dbraw/zinc/07/40/16/556074016.db2.gz VQWXALPLEYLTPR-UHFFFAOYSA-N 1 0 473.828 5.046 40 0 JKABRO CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCC[N@H+]1CC ZINC000012635587 556094311 /nfs/dbraw/zinc/09/43/11/556094311.db2.gz WOIZXHARACAJMI-XMMPIXPASA-N 1 0 476.690 5.391 40 0 JKABRO C[NH+](C)CCCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs/c1=N\c1ccccc1 ZINC000012659044 556100099 /nfs/dbraw/zinc/10/00/99/556100099.db2.gz YBINNOMVIRWVBR-WCTVFOPTSA-N 1 0 465.707 6.701 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012703888 556103144 /nfs/dbraw/zinc/10/31/44/556103144.db2.gz BUQYRVCJPBWMCW-UHFFFAOYSA-N 1 0 469.029 5.564 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012704558 556103179 /nfs/dbraw/zinc/10/31/79/556103179.db2.gz KWJQLAMHFQROPT-UHFFFAOYSA-N 1 0 455.002 5.174 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012704593 556103268 /nfs/dbraw/zinc/10/32/68/556103268.db2.gz HKLLMCWRSIYUSK-UHFFFAOYSA-N 1 0 469.029 5.564 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000012706601 556103732 /nfs/dbraw/zinc/10/37/32/556103732.db2.gz BXBSDTUYXWPZGX-UHFFFAOYSA-N 1 0 455.002 5.120 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=O)Nc3ccc(Cl)cc3)cc2c1 ZINC000012706639 556103765 /nfs/dbraw/zinc/10/37/65/556103765.db2.gz GSJPOETZIIITRI-UHFFFAOYSA-N 1 0 469.029 5.510 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCC[N@@H+]3CC)C(=O)Nc3ccc(Cl)cc3)cc2c1 ZINC000012708934 556104179 /nfs/dbraw/zinc/10/41/79/556104179.db2.gz ZAZKKDHVSGBQCP-JOCHJYFZSA-N 1 0 483.012 5.099 40 0 JKABRO COc1c(Br)cc(Br)cc1C[NH2+][C@@H](C)C12CC3CC(CC(C3)C1)C2 ZINC000016576131 556144929 /nfs/dbraw/zinc/14/49/29/556144929.db2.gz IHEWDKUVBTVAGO-PGBBXINNSA-N 1 0 457.250 5.915 40 0 JKABRO C[C@H]([NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000016576139 556144948 /nfs/dbraw/zinc/14/49/48/556144948.db2.gz IFYMWEIRRRAJNT-MPVQEXEOSA-N 1 0 488.897 7.376 40 0 JKABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(F)cc1Cl ZINC000016576183 556145176 /nfs/dbraw/zinc/14/51/76/556145176.db2.gz ACDZVIADTLJTGI-KMOWTAILSA-N 1 0 458.017 6.761 40 0 JKABRO C[C@H]([NH2+]Cc1cc(Br)ccc1OCc1ccccc1)C12CC3CC(CC(C3)C1)C2 ZINC000016576150 556145180 /nfs/dbraw/zinc/14/51/80/556145180.db2.gz YOHGDFIQDCZVFO-FJDLLSKQSA-N 1 0 454.452 6.723 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](CC)CO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016611371 556148009 /nfs/dbraw/zinc/14/80/09/556148009.db2.gz SIUHYLAOTXRQLB-INIZCTEOSA-N 1 0 477.226 5.594 40 0 JKABRO CCCC[NH+](CCCC)Cc1ccc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)cc1 ZINC000016638731 556149453 /nfs/dbraw/zinc/14/94/53/556149453.db2.gz DDBGTXDYQGCGGX-JLHYYAGUSA-N 1 0 463.449 7.056 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccccc1 ZINC000016688635 556152444 /nfs/dbraw/zinc/15/24/44/556152444.db2.gz KKRBEWOVMWYWKZ-UHFFFAOYSA-N 1 0 455.982 5.667 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1 ZINC000016688621 556152452 /nfs/dbraw/zinc/15/24/52/556152452.db2.gz HCIMYARWQCYYLZ-UHFFFAOYSA-N 1 0 470.363 5.445 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1Cl ZINC000016689121 556152789 /nfs/dbraw/zinc/15/27/89/556152789.db2.gz NZHPJSCNWKMAEV-VZQOBPCUSA-N 1 0 488.499 7.666 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1Cl ZINC000016689253 556152795 /nfs/dbraw/zinc/15/27/95/556152795.db2.gz JQYIOMFBWIBNNX-DLHGZHJBSA-N 1 0 454.054 7.012 40 0 JKABRO CC[NH+](CC)CCC[C@H](C)Nc1cc(C)nc(NC(=N)Nc2ccc(Cl)c(Cl)c2)n1 ZINC000016975353 556193821 /nfs/dbraw/zinc/19/38/21/556193821.db2.gz DOIKXOMCWDUHTD-AWEZNQCLSA-N 1 0 452.434 5.473 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](CC)c3nnnn3C3CCCC3)C3CCCCC3)cc2c1 ZINC000013034035 556232114 /nfs/dbraw/zinc/23/21/14/556232114.db2.gz IUSPECDWOYMGEB-RUZDIDTESA-N 1 0 462.642 5.478 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](CC)c3nnnn3C(C)(C)C)C3CCCCC3)cc2c1 ZINC000013033983 556232159 /nfs/dbraw/zinc/23/21/59/556232159.db2.gz BJQVYKMJNQMAQJ-QHCPKHFHSA-N 1 0 450.631 5.118 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](CC)c3nnnn3C(C)(C)C)C3CCCCC3)cc2c1 ZINC000013033981 556232205 /nfs/dbraw/zinc/23/22/05/556232205.db2.gz BJQVYKMJNQMAQJ-HSZRJFAPSA-N 1 0 450.631 5.118 40 0 JKABRO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCC(C)CC2)c(OC)c1 ZINC000026770883 556260747 /nfs/dbraw/zinc/26/07/47/556260747.db2.gz HSANRXUNKYOMBA-AREMUKBSSA-N 1 0 478.658 6.456 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](CC)c3nnnn3C3CCCCC3)C3CCCCC3)cc2c1 ZINC000013063662 556260820 /nfs/dbraw/zinc/26/08/20/556260820.db2.gz HYVTVCFYYJFWRV-AREMUKBSSA-N 1 0 476.669 5.868 40 0 JKABRO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063976 556261639 /nfs/dbraw/zinc/26/16/39/556261639.db2.gz VQIXMRAHPDLSRR-MHZLTWQESA-N 1 0 484.648 5.352 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064647 556262253 /nfs/dbraw/zinc/26/22/53/556262253.db2.gz FOJSPEQPQMDTHB-MHZLTWQESA-N 1 0 484.648 5.466 40 0 JKABRO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064593 556262264 /nfs/dbraw/zinc/26/22/64/556262264.db2.gz DONVLAFTYGMZPC-RUZDIDTESA-N 1 0 462.642 5.533 40 0 JKABRO CC(C)(C)c1ccc(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000026781390 556262363 /nfs/dbraw/zinc/26/23/63/556262363.db2.gz DCBVFTIQCDHYAZ-HHHXNRCGSA-N 1 0 458.646 5.131 40 0 JKABRO CC(C)(C)C1CCC(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000026781425 556262496 /nfs/dbraw/zinc/26/24/96/556262496.db2.gz ZCLCFQGKMMOAAQ-XLQDAESGSA-N 1 0 464.694 5.376 40 0 JKABRO Cc1cc(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc(C)c1Cl ZINC000026781407 556262567 /nfs/dbraw/zinc/26/25/67/556262567.db2.gz SNFWKNCDNJHFQI-VWLOTQADSA-N 1 0 465.037 5.104 40 0 JKABRO Cc1ccc(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C(C)(C)C)c1 ZINC000026781423 556262573 /nfs/dbraw/zinc/26/25/73/556262573.db2.gz PJRZOOCZBHCZAT-HHHXNRCGSA-N 1 0 472.673 5.439 40 0 JKABRO Cc1nn2c(nc(-c3ccccc3)cc2N2CC[NH+](Cc3ccc(C)cc3C)CC2)c1-c1ccccc1 ZINC000027585058 556300564 /nfs/dbraw/zinc/30/05/64/556300564.db2.gz XSPPAPAKHNMURH-UHFFFAOYSA-N 1 0 487.651 6.311 40 0 JKABRO CCOc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)[NH+]2CCCCC2)cc1 ZINC000028296070 556330284 /nfs/dbraw/zinc/33/02/84/556330284.db2.gz WEGJRDMRYLTXBF-HSZRJFAPSA-N 1 0 498.421 5.460 40 0 JKABRO COc1ccc(S(=O)(=O)Nc2ccccc2C[N@H+](C)C/C=C\c2ccc(Cl)cc2)cc1 ZINC000031261918 556395077 /nfs/dbraw/zinc/39/50/77/556395077.db2.gz RUAOVVIUGUOYHA-WAYWQWQTSA-N 1 0 456.995 5.295 40 0 JKABRO CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1CC1=NCCc2cc(OC)c(OC)cc21 ZINC000095099391 560062511 /nfs/dbraw/zinc/06/25/11/560062511.db2.gz FBRKYRSUSJWLHH-IOZGHAEBSA-N 1 0 478.633 5.102 40 0 biogenic,in-vitro JKABRO Cn1cc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(OC4CCCCC4)nc3)no2)c2ccccc21 ZINC000035425536 560080674 /nfs/dbraw/zinc/08/06/74/560080674.db2.gz WSDLNFRBHQMPKB-DEOSSOPVSA-N 1 0 457.578 5.672 40 0 biogenic,in-vitro JKABRO CCC(CC)c1cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(OC)cc2)nc(-c2ccncc2)n1 ZINC000008623009 560107591 /nfs/dbraw/zinc/10/75/91/560107591.db2.gz CQHGRLXXPWNMFY-GSLIJJQTSA-N 1 0 499.659 5.059 40 0 biogenic,in-vitro JKABRO CCCC[NH+](CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2cc(Cl)ccc21 ZINC000008648976 562948502 /nfs/dbraw/zinc/94/85/02/562948502.db2.gz WCRCZPUUAULIDN-AREMUKBSSA-N 1 0 478.891 8.403 40 0 JKABRO Cc1ccc(C[n+]2c(-c3ccc(C)cc3)cc(-c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1 ZINC000015770945 563011698 /nfs/dbraw/zinc/01/16/98/563011698.db2.gz SBFDUAOOHHFSHB-UHFFFAOYSA-N 1 0 454.637 8.257 40 0 JKABRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 ZINC000033793025 569635189 /nfs/dbraw/zinc/63/51/89/569635189.db2.gz AEHBZNHLQOOAEL-UHFFFAOYSA-N 1 0 489.428 5.132 40 0 JKABRO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000035031500 569673870 /nfs/dbraw/zinc/67/38/70/569673870.db2.gz MYBALPAZTSJIAM-BSULFMODSA-N 1 0 464.694 5.232 40 0 JKABRO CN(C)c1ccc([C@H]2[C@@H](c3ccccc3)[NH2+][C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000035188547 569677752 /nfs/dbraw/zinc/67/77/52/569677752.db2.gz IUYBJZJUPWWGKT-BMPTZRATSA-N 1 0 492.666 7.889 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 ZINC000035316492 569680701 /nfs/dbraw/zinc/68/07/01/569680701.db2.gz XNSULRDAZVJFJG-ZOIGGPQSSA-N 1 0 496.482 6.991 40 0 JKABRO CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)C[NH2+]6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 ZINC000070688153 569695721 /nfs/dbraw/zinc/69/57/21/569695721.db2.gz RRKWIQVQKFFJJW-RKCWYZHRSA-N 1 0 469.710 6.248 40 0 biogenic JKABRO [NH3+]Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 ZINC000077286748 569705434 /nfs/dbraw/zinc/70/54/34/569705434.db2.gz NQHFMDSFFGTFSK-UHFFFAOYSA-N 1 0 474.923 6.464 40 0 in-vitro JKABRO CC[C@@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2[C@H](Oc1nnc(OC)c2ccccc21)c1ccnc2ccc(OC)cc21 ZINC000096125876 569736294 /nfs/dbraw/zinc/73/62/94/569736294.db2.gz QYAGUVQGBVMPOM-ONJWKIPFSA-N 1 0 484.600 5.436 40 0 JKABRO CCCC[NH2+]C[C@H](O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 ZINC000100054862 569751992 /nfs/dbraw/zinc/75/19/92/569751992.db2.gz YLBUTQNEBVPTES-HVQQGDSISA-N 1 0 472.843 7.639 40 0 world JKABRO CCOc1cc(C[NH2+]CCc2ccccc2)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000036611718 569777686 /nfs/dbraw/zinc/77/76/86/569777686.db2.gz KBMXHTTVNAFZQA-UHFFFAOYSA-N 1 0 483.406 5.198 40 0 JKABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000037021515 569781215 /nfs/dbraw/zinc/78/12/15/569781215.db2.gz FBFTYUHTVLAMEI-UHFFFAOYSA-N 1 0 484.021 5.379 40 0 JKABRO CC1CC[NH+](Cc2ccc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)cc2)CC1 ZINC000038754547 569806892 /nfs/dbraw/zinc/80/68/92/569806892.db2.gz NVANBRPVPRMRHY-UHFFFAOYSA-N 1 0 455.602 5.143 40 0 JKABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000038831327 569808564 /nfs/dbraw/zinc/80/85/64/569808564.db2.gz BNYKAXJTAZZLJL-UHFFFAOYSA-N 1 0 460.449 5.118 40 0 JKABRO C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(C[N@@H+]2CCC[C@@H](C)C2)cc1)c1ccccc1 ZINC000038855984 569809025 /nfs/dbraw/zinc/80/90/25/569809025.db2.gz SUAYVLNUIQOSDK-YADHBBJMSA-N 1 0 455.602 5.662 40 0 JKABRO Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4F)CC3)cc2)c1 ZINC000039748325 569811189 /nfs/dbraw/zinc/81/11/89/569811189.db2.gz GTLFSPZAUYDICH-UHFFFAOYSA-N 1 0 495.620 5.094 40 0 JKABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)CC2)cc1 ZINC000039748054 569811241 /nfs/dbraw/zinc/81/12/41/569811241.db2.gz HVHHMKQAGMWXID-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4Cl)CC3)cc2)c1 ZINC000039754452 569811372 /nfs/dbraw/zinc/81/13/72/569811372.db2.gz OTEVVBUUPUXEJI-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039757637 569811472 /nfs/dbraw/zinc/81/14/72/569811472.db2.gz CIMNQYRFKARNRP-UHFFFAOYSA-N 1 0 466.984 5.587 40 0 JKABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)CC1 ZINC000039759845 569811532 /nfs/dbraw/zinc/81/15/32/569811532.db2.gz DOTPPTHBEFZBKC-QFIPXVFZSA-N 1 0 455.602 5.337 40 0 JKABRO O=C(NCCSCc1c(F)cccc1Cl)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039763233 569811605 /nfs/dbraw/zinc/81/16/05/569811605.db2.gz XQTMPXLRPAYAPN-UHFFFAOYSA-N 1 0 455.426 5.394 40 0 JKABRO C[C@H](NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1)c1ccccc1 ZINC000039762357 569811651 /nfs/dbraw/zinc/81/16/51/569811651.db2.gz VMTONNMUBOPGDR-FQEVSTJZSA-N 1 0 476.020 5.682 40 0 JKABRO C[C@@H](NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1)c1ccccc1 ZINC000039766053 569811763 /nfs/dbraw/zinc/81/17/63/569811763.db2.gz JYHBACHUXWXQDL-HXUWFJFHSA-N 1 0 476.020 5.682 40 0 JKABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)c2C)cc1 ZINC000044874587 569839722 /nfs/dbraw/zinc/83/97/22/569839722.db2.gz GQWDBZMCFIYCQJ-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC[NH+]5C[C@@H](C)C[C@H](C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918230 569863298 /nfs/dbraw/zinc/86/32/98/569863298.db2.gz LLKWFOGYGSHBRH-PBHFVVPOSA-N 1 0 497.764 6.680 40 0 JKABRO COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](SC(N)=[NH2+])CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000118922879 569863656 /nfs/dbraw/zinc/86/36/56/569863656.db2.gz HKESCCITJNJFMQ-UXISXXJSSA-N 1 0 464.716 5.201 40 0 JKABRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([n+]5ccc6ccccc6c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118925641 569863750 /nfs/dbraw/zinc/86/37/50/569863750.db2.gz ZREHRAZNNWTFMO-KOUZEFTHSA-N 1 0 498.819 9.710 40 0 JKABRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H]([n+]5cccc6ccccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118926265 569863755 /nfs/dbraw/zinc/86/37/55/569863755.db2.gz ZYKOTEKOORQIEQ-KOVANBQNSA-N 1 0 498.819 9.710 40 0 JKABRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H]([n+]5ccc6ccccc6c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118925647 569863778 /nfs/dbraw/zinc/86/37/78/569863778.db2.gz ZREHRAZNNWTFMO-KKTBWZNCSA-N 1 0 498.819 9.710 40 0 JKABRO CC[C@@H](C(C)C)[C@@H]1[NH2+][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 569863823 /nfs/dbraw/zinc/86/38/23/569863823.db2.gz BXMZOUIVFSMSKZ-FCDRMUJRSA-N 1 0 469.754 7.156 40 0 JKABRO CC[C@H](C(C)C)[C@@H]1[NH2+][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 569863845 /nfs/dbraw/zinc/86/38/45/569863845.db2.gz BXMZOUIVFSMSKZ-AIWGYTSCSA-N 1 0 469.754 7.156 40 0 JKABRO Nc1c2cc3c(nc2sc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1)CC[C@H](c1ccccc1)C3 ZINC000165535039 569868029 /nfs/dbraw/zinc/86/80/29/569868029.db2.gz LESODNJSIBTTNE-QFIPXVFZSA-N 1 0 496.680 5.545 40 0 JKABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)cc2)C1 ZINC000216360026 569878463 /nfs/dbraw/zinc/87/84/63/569878463.db2.gz RCGHYTAGNCWFKJ-IBGZPJMESA-N 1 0 498.048 5.625 40 0 JKABRO Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCC(C)CC4)cc3)cc2)c1 ZINC000216485493 569879042 /nfs/dbraw/zinc/87/90/42/569879042.db2.gz OCFPXPOTTMVLKX-UHFFFAOYSA-N 1 0 477.630 5.280 40 0 JKABRO C[C@@H](NC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2 ZINC000222721795 569889505 /nfs/dbraw/zinc/88/95/05/569889505.db2.gz UFLYWVYYQWCGBI-JOCHJYFZSA-N 1 0 470.613 5.404 40 0 JKABRO Cc1c(C)n(-c2cccc(Cl)c2)c(C)c1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC[NH+](C)C ZINC000223213853 569903706 /nfs/dbraw/zinc/90/37/06/569903706.db2.gz KCAPJJOVOXMNSW-LOSJGSFVSA-N 1 0 482.097 5.375 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl ZINC000223217957 569903853 /nfs/dbraw/zinc/90/38/53/569903853.db2.gz AZLNPUAGDVJIIA-FCHUYYIVSA-N 1 0 474.461 5.103 40 0 JKABRO Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1 ZINC000223220929 569903929 /nfs/dbraw/zinc/90/39/29/569903929.db2.gz SKSWRFOVHKEKQO-DHIUTWEWSA-N 1 0 452.649 5.058 40 0 JKABRO Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)c(Br)c1 ZINC000223245241 569904756 /nfs/dbraw/zinc/90/47/56/569904756.db2.gz UYGPESWMJXWBDM-XZOQPEGZSA-N 1 0 499.478 5.337 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000223244086 569904757 /nfs/dbraw/zinc/90/47/57/569904757.db2.gz WRUWRLXXXFDDLK-FGZHOGPDSA-N 1 0 475.445 5.573 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000223244169 569904769 /nfs/dbraw/zinc/90/47/69/569904769.db2.gz QZVVAAMJURMXKC-VXKWHMMOSA-N 1 0 475.445 5.573 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000223243643 569904782 /nfs/dbraw/zinc/90/47/82/569904782.db2.gz MXANDNWHLVPBLJ-VXKWHMMOSA-N 1 0 475.445 5.573 40 0 JKABRO Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)o1 ZINC000223244643 569904788 /nfs/dbraw/zinc/90/47/88/569904788.db2.gz JHGQKYAWBIJBST-DHIUTWEWSA-N 1 0 455.027 5.228 40 0 JKABRO Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)o1 ZINC000223245977 569904817 /nfs/dbraw/zinc/90/48/17/569904817.db2.gz WVHOHVJTUUYTGM-XZOQPEGZSA-N 1 0 455.027 5.228 40 0 JKABRO COc1cc(C)c([C@H](C)NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1C(C)C ZINC000223269434 569905527 /nfs/dbraw/zinc/90/55/27/569905527.db2.gz UXDPZKWKJVNVEN-QFIPXVFZSA-N 1 0 456.630 6.176 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000223285386 569906123 /nfs/dbraw/zinc/90/61/23/569906123.db2.gz GXHKIEVOAJHTIY-SFTDATJTSA-N 1 0 461.418 5.183 40 0 JKABRO COc1cc(C)c([C@H](C)NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1C(C)C ZINC000223356196 569908481 /nfs/dbraw/zinc/90/84/81/569908481.db2.gz AZOXQPNVZQQPRW-VWLOTQADSA-N 1 0 498.711 7.073 40 0 JKABRO O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000224010228 569930352 /nfs/dbraw/zinc/93/03/52/569930352.db2.gz AHGYKWWGTWZFDP-UHFFFAOYSA-N 1 0 472.639 5.641 40 0 JKABRO S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(Oc2ccccc2)cc1 ZINC000224629156 569951496 /nfs/dbraw/zinc/95/14/96/569951496.db2.gz OUGSVUGEZNZFGC-NSOVKSMOSA-N 1 0 489.604 6.237 40 0 JKABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000224645049 569952102 /nfs/dbraw/zinc/95/21/02/569952102.db2.gz LEBBEZSEIPRWAG-UHFFFAOYSA-N 1 0 465.062 6.548 40 0 JKABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000224645931 569952154 /nfs/dbraw/zinc/95/21/54/569952154.db2.gz TYBXGIICTVKOBM-SSEXGKCCSA-N 1 0 499.680 5.377 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)ccc2C)cc1 ZINC000224662852 569952647 /nfs/dbraw/zinc/95/26/47/569952647.db2.gz SNAIBQFUVAAYNI-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000224681403 569953435 /nfs/dbraw/zinc/95/34/35/569953435.db2.gz AUAFHGWWBDBVRR-UHFFFAOYSA-N 1 0 498.048 5.057 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)ccc2C)cc1 ZINC000224822381 569959200 /nfs/dbraw/zinc/95/92/00/569959200.db2.gz CSFREUABAYMQRO-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)ccc2C)cc1 ZINC000224826342 569959358 /nfs/dbraw/zinc/95/93/58/569959358.db2.gz IZKMIBMQFGTSMO-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)ccc1Br ZINC000224921701 569963496 /nfs/dbraw/zinc/96/34/96/569963496.db2.gz DKVWMGLZEXSQOZ-XZOQPEGZSA-N 1 0 490.430 5.515 40 0 JKABRO COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1Cl ZINC000224951289 569964620 /nfs/dbraw/zinc/96/46/20/569964620.db2.gz ODMUDMWSEIGFSU-XZOQPEGZSA-N 1 0 461.978 5.106 40 0 JKABRO COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1Cl ZINC000224951251 569964627 /nfs/dbraw/zinc/96/46/27/569964627.db2.gz ODMUDMWSEIGFSU-PKTZIBPZSA-N 1 0 461.978 5.106 40 0 JKABRO CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1C ZINC000225151541 569978345 /nfs/dbraw/zinc/97/83/45/569978345.db2.gz ZRXHRAMHTFNVHU-CLJLJLNGSA-N 1 0 482.613 5.101 40 0 JKABRO CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000225337680 569991273 /nfs/dbraw/zinc/99/12/73/569991273.db2.gz XARMJHUAFGGWKW-DQEYMECFSA-N 1 0 455.587 5.232 40 0 JKABRO CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCC[NH+]3CCCCCC3)c2)cc1 ZINC000225400804 569995051 /nfs/dbraw/zinc/99/50/51/569995051.db2.gz MQNXYOKJSWHRPM-UHFFFAOYSA-N 1 0 451.680 5.768 40 0 JKABRO CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCC3)cc2)CC1 ZINC000225526637 570002571 /nfs/dbraw/zinc/00/25/71/570002571.db2.gz HBMACGYYYMTYBF-UHFFFAOYSA-N 1 0 455.042 6.291 40 0 JKABRO C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)C1 ZINC000225529516 570002879 /nfs/dbraw/zinc/00/28/79/570002879.db2.gz ITROJRLYUVYLAP-HXUWFJFHSA-N 1 0 489.487 6.945 40 0 JKABRO CC[NH+](CC)CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1 ZINC000225529349 570002883 /nfs/dbraw/zinc/00/28/83/570002883.db2.gz WQFVMQCCWNAKCP-UHFFFAOYSA-N 1 0 463.449 6.555 40 0 JKABRO CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)CC1 ZINC000225529472 570002885 /nfs/dbraw/zinc/00/28/85/570002885.db2.gz MSUFQZQTSZBMFN-UHFFFAOYSA-N 1 0 489.487 6.945 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4C[C@H](C)C[C@@H](C)C4)cc3)CCCC2)cc1 ZINC000225531678 570003079 /nfs/dbraw/zinc/00/30/79/570003079.db2.gz IVPITHKKJCVEOV-FGZHOGPDSA-N 1 0 450.623 5.502 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCCC2)cc1)C1(c2ccccc2F)CCCCC1 ZINC000225545747 570004461 /nfs/dbraw/zinc/00/44/61/570004461.db2.gz YXSVVEWEURYGOD-UHFFFAOYSA-N 1 0 452.614 6.311 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCCC2)cc1)C1(c2ccc(F)cc2)CCCCC1 ZINC000225548627 570004738 /nfs/dbraw/zinc/00/47/38/570004738.db2.gz NGCWUSMSUHLNLU-UHFFFAOYSA-N 1 0 452.614 6.311 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCCCC2)cc1 ZINC000225548594 570004744 /nfs/dbraw/zinc/00/47/44/570004744.db2.gz PVUVHRQGXYWWLX-QFIPXVFZSA-N 1 0 452.614 6.310 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCCCC2)cc1 ZINC000225548560 570004802 /nfs/dbraw/zinc/00/48/02/570004802.db2.gz PVUVHRQGXYWWLX-JOCHJYFZSA-N 1 0 452.614 6.310 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1 ZINC000225550942 570004928 /nfs/dbraw/zinc/00/49/28/570004928.db2.gz OAJNITMLEYVVNM-NRFANRHFSA-N 1 0 455.042 6.434 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1 ZINC000225551435 570005045 /nfs/dbraw/zinc/00/50/45/570005045.db2.gz VSYWOMYMCQTMQR-JOCHJYFZSA-N 1 0 469.069 6.824 40 0 JKABRO CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)CC1 ZINC000225551313 570005050 /nfs/dbraw/zinc/00/50/50/570005050.db2.gz FSXFERVTMOMVPE-UHFFFAOYSA-N 1 0 469.069 6.681 40 0 JKABRO CC[NH+](CC)CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1 ZINC000225556202 570005401 /nfs/dbraw/zinc/00/54/01/570005401.db2.gz VNPVGLBANAVSQT-UHFFFAOYSA-N 1 0 463.449 6.555 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 ZINC000225556666 570005480 /nfs/dbraw/zinc/00/54/80/570005480.db2.gz ZHFCSGJNQFOZRE-UHFFFAOYSA-N 1 0 475.460 6.699 40 0 JKABRO Cc1ccc(C2(C(=O)Nc3ccc(OCCC[N@H+]4CCC[C@@H](C)C4)cc3)CCOCC2)cc1 ZINC000225569433 570006474 /nfs/dbraw/zinc/00/64/74/570006474.db2.gz WWCWQBFQJCYLKK-HSZRJFAPSA-N 1 0 450.623 5.183 40 0 JKABRO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)C1 ZINC000225577362 570006974 /nfs/dbraw/zinc/00/69/74/570006974.db2.gz NHMZONLFSZRYMT-SFTDATJTSA-N 1 0 471.041 5.384 40 0 JKABRO C[C@@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)C1 ZINC000225577154 570007036 /nfs/dbraw/zinc/00/70/36/570007036.db2.gz ZHGGVIYOBVYZAL-HXUWFJFHSA-N 1 0 457.014 5.138 40 0 JKABRO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)C1 ZINC000225579997 570007232 /nfs/dbraw/zinc/00/72/32/570007232.db2.gz XIHDISQVFDCQFF-SFTDATJTSA-N 1 0 471.041 5.384 40 0 JKABRO O=C(Nc1ccc(OCC[NH+]2CCCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 ZINC000225582345 570007398 /nfs/dbraw/zinc/00/73/98/570007398.db2.gz IZFHMQLQTRQYFK-UHFFFAOYSA-N 1 0 491.459 5.935 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1 ZINC000225582228 570007418 /nfs/dbraw/zinc/00/74/18/570007418.db2.gz KKKOQBBNVFMWHP-IBGZPJMESA-N 1 0 491.459 5.934 40 0 JKABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C1 ZINC000225730295 570018377 /nfs/dbraw/zinc/01/83/77/570018377.db2.gz FZQMESDUKQLBID-OYRHEFFESA-N 1 0 465.707 5.870 40 0 JKABRO C[NH+]1CCC(Oc2ccc(CNC(=S)Nc3ccc(Br)c(Cl)c3)cc2)CC1 ZINC000225772909 570020844 /nfs/dbraw/zinc/02/08/44/570020844.db2.gz RHFHIXVSEDSFIG-UHFFFAOYSA-N 1 0 468.848 5.062 40 0 JKABRO O=C(NCCCNc1ccnc2cc(Cl)ccc21)[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000225905110 570026757 /nfs/dbraw/zinc/02/67/57/570026757.db2.gz BPQFDDWOHNRUGN-IBGZPJMESA-N 1 0 471.432 5.372 40 0 JKABRO O=C(c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)N(Cc1ccccc1)Cc1ccccc1 ZINC000408771967 570039146 /nfs/dbraw/zinc/03/91/46/570039146.db2.gz JIWFZRXOPQWMBY-UHFFFAOYSA-N 1 0 488.675 6.984 40 0 JKABRO O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408824836 570052330 /nfs/dbraw/zinc/05/23/30/570052330.db2.gz AGQPIKMZTMJYPR-UHFFFAOYSA-N 1 0 491.635 5.836 40 0 JKABRO O=C(NCc1ccc(Cl)cc1Cl)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000408826525 570052427 /nfs/dbraw/zinc/05/24/27/570052427.db2.gz DRTFXISVLAYLOU-UHFFFAOYSA-N 1 0 454.401 5.246 40 0 JKABRO C=C1[NH+]=C(SCc2ccccc2Cl)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408993353 570094748 /nfs/dbraw/zinc/09/47/48/570094748.db2.gz WGHTXGKNYJEPSI-IBGZPJMESA-N 1 0 479.827 5.873 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000253616930 570104996 /nfs/dbraw/zinc/10/49/96/570104996.db2.gz XYVQEATUUZJMBO-PXDATVDWSA-N 1 0 476.690 5.479 40 0 JKABRO COc1cccc(-c2cccc(CC3(C(=O)NCC[N@H+](C)C4CCCCC4)CCOCC3)c2)c1 ZINC000257199872 570107698 /nfs/dbraw/zinc/10/76/98/570107698.db2.gz ABBVJIXMWNEBFV-UHFFFAOYSA-N 1 0 464.650 5.082 40 0 JKABRO C[N@@H+]1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1cc(-c3ccc(F)cc3)no1)[C@@H]2Cc1ccccc1 ZINC000257203049 570108878 /nfs/dbraw/zinc/10/88/78/570108878.db2.gz AOLINSCNPGBQGY-MHLZDKADSA-N 1 0 459.565 5.179 40 0 JKABRO CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCCN(C(=O)c4cccc(Cn5ccnc5)c4)[C@@H]3C[C@H]21 ZINC000257205486 570109433 /nfs/dbraw/zinc/10/94/33/570109433.db2.gz AZHKIHYIBDJJAH-YUEVXQQWSA-N 1 0 492.019 5.507 40 0 JKABRO Fc1ccccc1C[NH+]1CCC(c2cc(NCc3ccccc3)nc(-c3cnccn3)n2)CC1 ZINC000257207340 570110110 /nfs/dbraw/zinc/11/01/10/570110110.db2.gz BHIDUHFMJIMRMT-UHFFFAOYSA-N 1 0 454.553 5.064 40 0 JKABRO O=C(Nc1ccc(Cl)cc1)[C@@H]1C[C@H](C(=O)c2cccc(Cl)c2)[C@H](c2cccc(F)c2)[NH2+]1 ZINC000257207822 570110320 /nfs/dbraw/zinc/11/03/20/570110320.db2.gz BJLCGBRVNWADDV-FKBYEOEOSA-N 1 0 457.332 5.673 40 0 JKABRO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 ZINC000257209047 570110725 /nfs/dbraw/zinc/11/07/25/570110725.db2.gz BOTISNOPPHCPMC-ZRZAMGCNSA-N 1 0 466.641 5.601 40 0 JKABRO CC(C)c1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)[NH2+]2)c1 ZINC000257215591 570112769 /nfs/dbraw/zinc/11/27/69/570112769.db2.gz CQUJTROZLPCIME-HVCNVCAESA-N 1 0 465.041 6.240 40 0 JKABRO Cc1nc(-c2ccccn2)sc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[N@H+](C)[C@@H]2Cc1ccccc1 ZINC000257216741 570113231 /nfs/dbraw/zinc/11/32/31/570113231.db2.gz CVWLGIOVEGUZHH-FJYFZNAYSA-N 1 0 472.658 5.212 40 0 JKABRO O=C1O[C@@]2(CN1c1ccc(F)cc1)CCC[N@H+](Cc1cccc(OCc3cccnc3)c1)CC2 ZINC000257217974 570113443 /nfs/dbraw/zinc/11/34/43/570113443.db2.gz DBJKRBJJBYAADU-MHZLTWQESA-N 1 0 461.537 5.181 40 0 JKABRO O=C1O[C@]2(CN1c1ccc(F)cc1)CCC[N@H+](Cc1cccc(OCc3cccnc3)c1)CC2 ZINC000257217973 570113474 /nfs/dbraw/zinc/11/34/74/570113474.db2.gz DBJKRBJJBYAADU-HHHXNRCGSA-N 1 0 461.537 5.181 40 0 JKABRO CC(C)Oc1ccccc1NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)cc2)[NH2+]1 ZINC000257218667 570113707 /nfs/dbraw/zinc/11/37/07/570113707.db2.gz DEANATLEJJOSIW-PBXXJUDPSA-N 1 0 481.040 5.904 40 0 JKABRO O=C(NC1CCCCC1)c1cc([C@@H]2CCC[N@H+](CC(c3ccccc3)c3ccccc3)C2)no1 ZINC000257220207 570114133 /nfs/dbraw/zinc/11/41/33/570114133.db2.gz DKACTNMSSVTAMN-XMMPIXPASA-N 1 0 457.618 5.749 40 0 JKABRO O=C(NC1CCCCC1)c1cc([C@H]2CCC[N@H+](CC(c3ccccc3)c3ccccc3)C2)no1 ZINC000257220206 570114151 /nfs/dbraw/zinc/11/41/51/570114151.db2.gz DKACTNMSSVTAMN-DEOSSOPVSA-N 1 0 457.618 5.749 40 0 JKABRO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@@H+]2Cc2cccc(OCc3ccccn3)c2)cc1 ZINC000257224067 570115304 /nfs/dbraw/zinc/11/53/04/570115304.db2.gz FAEMKHQBBXDDSB-YCVJPRETSA-N 1 0 471.601 5.044 40 0 JKABRO COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)C3(C)CC[NH+](C4CCCC4)CC3)C2)n1 ZINC000257225620 570115783 /nfs/dbraw/zinc/11/57/83/570115783.db2.gz FHALKHZWLCCCHM-QFIPXVFZSA-N 1 0 461.650 5.508 40 0 JKABRO CCc1nccn1CCOc1cccc(C[N@@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)c1 ZINC000257229040 570116677 /nfs/dbraw/zinc/11/66/77/570116677.db2.gz FWLZEGWVOCQJHD-MUUNZHRXSA-N 1 0 498.067 5.201 40 0 JKABRO Cc1ncsc1-c1ccc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4[N@H+](C)[C@H]3Cc2ccccc2)cn1 ZINC000257234347 570118242 /nfs/dbraw/zinc/11/82/42/570118242.db2.gz GTCQRGXBRWOODW-CPIYQPHESA-N 1 0 472.658 5.212 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)N3CCC4(C3)CCCCC4)[NH2+][C@H]2c2ccc(Cl)cc2)n1 ZINC000257240202 570120163 /nfs/dbraw/zinc/12/01/63/570120163.db2.gz HSNGVJSSYCOGDK-NHTMILBNSA-N 1 0 469.073 5.661 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)N3CCC4(C3)CCCCC4)[NH2+][C@H]2c2ccc(Cl)cc2)n1 ZINC000257240203 570120276 /nfs/dbraw/zinc/12/02/76/570120276.db2.gz HSNGVJSSYCOGDK-XWGVYQGASA-N 1 0 469.073 5.661 40 0 JKABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cccc(Cl)c2)Cc2cc(F)ccc2F)C1 ZINC000257241064 570120541 /nfs/dbraw/zinc/12/05/41/570120541.db2.gz HWLCEFQOBDGYFC-JWQCQUIFSA-N 1 0 486.946 5.002 40 0 JKABRO CC(C)Oc1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)[NH2+]2)c1 ZINC000257243595 570121200 /nfs/dbraw/zinc/12/12/00/570121200.db2.gz IHRJPGHFVXNAHB-YNJKOYDBSA-N 1 0 499.030 6.043 40 0 JKABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC[C@@H](c2nccnc2Oc2ccccc2F)C1 ZINC000257253557 570124363 /nfs/dbraw/zinc/12/43/63/570124363.db2.gz JZJMSUJQQYRDOI-OAQYLSRUSA-N 1 0 460.553 5.024 40 0 JKABRO COC1(COc2ccc(Cl)c(Cl)c2)CC[NH+](Cc2cccc(OCCn3ccnc3)c2)CC1 ZINC000257253735 570124369 /nfs/dbraw/zinc/12/43/69/570124369.db2.gz KABFRRRSJRCQGR-UHFFFAOYSA-N 1 0 490.431 5.329 40 0 JKABRO COCC(=O)N1CCC2(C[N@H+](Cc3cccc(-c4ccccc4OC)c3)C[C@H]2c2ccccc2)CC1 ZINC000257258694 570125850 /nfs/dbraw/zinc/12/58/50/570125850.db2.gz KVCMWZWTKGUMTM-NDEPHWFRSA-N 1 0 484.640 5.217 40 0 JKABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1 ZINC000257259144 570125924 /nfs/dbraw/zinc/12/59/24/570125924.db2.gz KXBHVPYYPQPHPD-XMMPIXPASA-N 1 0 457.593 5.427 40 0 JKABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1 ZINC000257259143 570125981 /nfs/dbraw/zinc/12/59/81/570125981.db2.gz KXBHVPYYPQPHPD-DEOSSOPVSA-N 1 0 457.593 5.427 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)[NH2+][C@H]2c2ccc(Cl)cc2)n1 ZINC000257259631 570126316 /nfs/dbraw/zinc/12/63/16/570126316.db2.gz KZGGMARMNLNVFP-HJNYFJLDSA-N 1 0 457.405 5.770 40 0 JKABRO C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)[NH2+][C@@H]1CCC[C@@H]2N3C(=O)c1ccnc(Cc2ccccc2)c1 ZINC000257260587 570126507 /nfs/dbraw/zinc/12/65/07/570126507.db2.gz LDMVGUDSZIZTLI-JQWBDLNTSA-N 1 0 451.614 5.029 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(F)c3)[NH2+][C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257262342 570127089 /nfs/dbraw/zinc/12/70/89/570127089.db2.gz LLAUAMKYOHBYIF-BVSLBCMMSA-N 1 0 474.502 5.622 40 0 JKABRO Fc1cccc(Cc2cncc([C@H]3CCCN3Cc3ccccc3OCC[NH+]3CCCC3)n2)c1 ZINC000257269550 570129545 /nfs/dbraw/zinc/12/95/45/570129545.db2.gz MQLPDDRMUOBZSH-HHHXNRCGSA-N 1 0 460.597 5.018 40 0 JKABRO COc1ccc(-c2cccc(C[N@@H+]3C[C@@H](c4ccc(F)c(F)c4)[C@]4(C3)CCCC(=O)N4)c2)cc1 ZINC000257272938 570130483 /nfs/dbraw/zinc/13/04/83/570130483.db2.gz NELPOMDFSRCSKZ-RBJSKKJNSA-N 1 0 462.540 5.279 40 0 JKABRO Cc1n[nH]cc1C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257277562 570131929 /nfs/dbraw/zinc/13/19/29/570131929.db2.gz NYLQAUZIYUQSGH-MUUNZHRXSA-N 1 0 495.067 5.390 40 0 JKABRO O[C@@H]1[C@H](NCc2ccccc2)CC[C@H]1[N@H+](CCc1c[nH]c2ccccc12)Cc1cccc(F)c1 ZINC000257277857 570132000 /nfs/dbraw/zinc/13/20/00/570132000.db2.gz NZUFVQDBOYRRAW-MPFGFTFXSA-N 1 0 457.593 5.033 40 0 JKABRO CC(C)c1nccn1CCC(=O)N1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 ZINC000257278011 570132025 /nfs/dbraw/zinc/13/20/25/570132025.db2.gz OAJVFFXKXZQXSB-JOCHJYFZSA-N 1 0 481.044 5.327 40 0 JKABRO CO[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCCCn3cc(C)cn3)cc2)CC1 ZINC000257278118 570132128 /nfs/dbraw/zinc/13/21/28/570132128.db2.gz OAWAPCLXHHEKQN-NDEPHWFRSA-N 1 0 481.612 5.250 40 0 JKABRO CCN(C(=O)C1(c2ccccc2)CCCCC1)[C@@H]1C[C@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257278257 570132144 /nfs/dbraw/zinc/13/21/44/570132144.db2.gz OBNKQYJOQKUUAE-KAYWLYCHSA-N 1 0 460.662 5.780 40 0 JKABRO COC(=O)c1c(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)sc2c1CCCC2 ZINC000409112860 570132936 /nfs/dbraw/zinc/13/29/36/570132936.db2.gz MBBPICRKKYIMBJ-UHFFFAOYSA-N 1 0 460.599 5.224 40 0 JKABRO CCCn1ncc(C[NH+]2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c1C ZINC000257285282 570134203 /nfs/dbraw/zinc/13/42/03/570134203.db2.gz PGLAWZSPPNHCPV-UHFFFAOYSA-N 1 0 488.676 5.311 40 0 JKABRO COCc1ccc(OC)c(C[N@@H+]2CCC[C@H](c3cc(N4CCCCC4)nc(-c4cccnc4)n3)C2)c1 ZINC000257287043 570134759 /nfs/dbraw/zinc/13/47/59/570134759.db2.gz POGQFDCXMFKBCF-DEOSSOPVSA-N 1 0 487.648 5.064 40 0 JKABRO O=C1CCC[C@]2(C[N@H+](Cc3cccc(-c4cccc(F)c4)c3)C[C@H]2c2ccc(F)c(F)c2)N1 ZINC000257287516 570134899 /nfs/dbraw/zinc/13/48/99/570134899.db2.gz PQHROHBMVSLMMP-WNCULLNHSA-N 1 0 450.504 5.409 40 0 JKABRO C[NH+](C)CCOc1ccc(C(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)cc1 ZINC000257290181 570135549 /nfs/dbraw/zinc/13/55/49/570135549.db2.gz QBXMMWXIJZPPIH-HSZRJFAPSA-N 1 0 486.538 5.403 40 0 JKABRO COC1(COc2ccc(C)cc2C)CC[NH+](Cc2cccc(OCCCn3nc(C)cc3C)c2)CC1 ZINC000257291194 570135842 /nfs/dbraw/zinc/13/58/42/570135842.db2.gz QGBJCWPAZAVNSD-UHFFFAOYSA-N 1 0 491.676 5.646 40 0 JKABRO C[NH+]1CCC(Cc2ccccc2F)(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)CC1 ZINC000257291501 570135971 /nfs/dbraw/zinc/13/59/71/570135971.db2.gz QHFSOVBWVYHWAQ-UHFFFAOYSA-N 1 0 459.609 5.110 40 0 JKABRO O=C(Cc1ccccc1)N[C@H](C[C@@H]1CCCC[N@H+]1Cc1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000257291663 570135979 /nfs/dbraw/zinc/13/59/79/570135979.db2.gz QICCAYUAOKFJOQ-BKMJKUGQSA-N 1 0 482.455 6.233 40 0 JKABRO CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)[NH2+]2)cc1 ZINC000257291386 570136000 /nfs/dbraw/zinc/13/60/00/570136000.db2.gz QGSKRQRFXPPGHH-HVCNVCAESA-N 1 0 498.593 6.606 40 0 JKABRO CC(C)Oc1ccccc1NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)c(F)c2)[NH2+]1 ZINC000257295110 570136891 /nfs/dbraw/zinc/13/68/91/570136891.db2.gz QWZPGPOFJABGKA-WYRQLCSISA-N 1 0 499.030 6.043 40 0 JKABRO Cc1c(C)n(CCC(=O)NCc2ccc([C@H]3CCC[N@@H+]3C3CCCCC3)nc2)c2ccccc12 ZINC000257297343 570137677 /nfs/dbraw/zinc/13/76/77/570137677.db2.gz RGVXWDGQJOIUBS-MUUNZHRXSA-N 1 0 458.650 5.829 40 0 JKABRO CO[C@]1(COc2ccc(C)cc2)CCC[N@H+](Cc2ccc(OCCCn3cccn3)cc2)CC1 ZINC000257297413 570137750 /nfs/dbraw/zinc/13/77/50/570137750.db2.gz RHDXZYWVQYSETG-MUUNZHRXSA-N 1 0 463.622 5.111 40 0 JKABRO CC(C)=CCC[C@]1(C)Oc2ccc(C(=O)Nc3cnn(CC[NH+](C)C)c3)cc2[C@@H]2O[C@H](C)CC[C@H]21 ZINC000257303190 570139361 /nfs/dbraw/zinc/13/93/61/570139361.db2.gz SGDXOEDDDDSDSJ-DXKNKCEHSA-N 1 0 480.653 5.451 40 0 JKABRO CC1(C(=O)N2CCC[C@H](c3cccc(Cc4ccc(F)cc4)n3)C2)CC[NH+](C2CCCC2)CC1 ZINC000257306397 570140249 /nfs/dbraw/zinc/14/02/49/570140249.db2.gz SUECNICJUFMFBU-QHCPKHFHSA-N 1 0 463.641 5.562 40 0 JKABRO CC[N@H+](CCCNC(=O)C1(Cc2cccc(-c3cc(C)cc(C)c3)c2)CCOCC1)Cc1ccccc1 ZINC000257307916 570140764 /nfs/dbraw/zinc/14/07/64/570140764.db2.gz TUSBPPMZDSENPB-UHFFFAOYSA-N 1 0 498.711 6.338 40 0 JKABRO CC(=O)c1ccc(NC(=O)CN2CC[C@@H]3O[C@@H]4c5cc(Cl)ccc5OC(C)(C)[C@H]4C[C@H]3C2)cc1 ZINC000257311080 570141706 /nfs/dbraw/zinc/14/17/06/570141706.db2.gz UHVVCBFSTPWVFW-SHWFOLOFSA-N 1 0 483.008 5.120 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@H](C(=O)N3CCC4(C3)CCCCC4)[NH2+][C@@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257310995 570141720 /nfs/dbraw/zinc/14/17/20/570141720.db2.gz UHMBXQRGLUODOH-CTUHWIOQSA-N 1 0 487.063 5.800 40 0 JKABRO Cc1nccn1Cc1cccc(C(=O)N2CCC[C@@H](c3cncc(Oc4cccc(C)c4)n3)C2)c1 ZINC000257314582 570142822 /nfs/dbraw/zinc/14/28/22/570142822.db2.gz UXPHGMFFECRMJS-XMMPIXPASA-N 1 0 467.573 5.150 40 0 JKABRO COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)N(c2ccccc2)c2ccccc2)cc1 ZINC000257320668 570144660 /nfs/dbraw/zinc/14/46/60/570144660.db2.gz VXWNUISCJZSGHN-MJLPRTPSSA-N 1 0 470.613 5.728 40 0 JKABRO CCN(C(=O)c1cccc(OCc2cccc(F)c2)c1)[C@H]1CCOC2(CC[NH+](C(C)C)CC2)C1 ZINC000257321023 570144784 /nfs/dbraw/zinc/14/47/84/570144784.db2.gz VZSQOUFXZFASBM-VWLOTQADSA-N 1 0 468.613 5.289 40 0 JKABRO C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)[NH2+][C@@H]1CCCC[C@@H]2N3C(=O)c1cc(-c2ccccc2Cl)no1 ZINC000257330689 570147820 /nfs/dbraw/zinc/14/78/20/570147820.db2.gz XPMUABHWBAFVIS-RUNJBCJTSA-N 1 0 476.020 5.742 40 0 JKABRO Cn1cc(CCC(=O)N2CCC[C@@H]2c2ccc(C[NH2+]C3CCCCCC3)cn2)c2ccccc21 ZINC000257332148 570148193 /nfs/dbraw/zinc/14/81/93/570148193.db2.gz XVXWNRQAYISRCF-MUUNZHRXSA-N 1 0 458.650 5.682 40 0 JKABRO O=C1CCCC[C@H]2[C@@H](C[C@H](Cc3ccc(F)cc3)[N@H+]2Cc2ccccc2OCc2cccnc2)N1 ZINC000257334282 570148834 /nfs/dbraw/zinc/14/88/34/570148834.db2.gz YFGMOXBBTGBTDU-VJGNERBWSA-N 1 0 473.592 5.044 40 0 JKABRO C[N@H+](Cc1cc(OCc2ccccc2)ccc1OCc1ccccc1)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O ZINC000257335845 570149264 /nfs/dbraw/zinc/14/92/64/570149264.db2.gz YMCOVFAFTUGNSO-MUPNOLHXSA-N 1 0 483.612 5.238 40 0 JKABRO C[N@H+](Cc1ccccc1)[C@H]1CC[C@H](N(CCc2c[nH]c3ccccc23)Cc2ccccc2F)[C@H]1O ZINC000257339746 570150445 /nfs/dbraw/zinc/15/04/45/570150445.db2.gz ZDAKFXZYTRYVNB-DTXPUJKBSA-N 1 0 471.620 5.376 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[N@@H+]4CCC[C@H](C)C4)cc3)CCCCC2)cc1 ZINC000260814634 570159140 /nfs/dbraw/zinc/15/91/40/570159140.db2.gz LTTRSIRLOHIEDM-QHCPKHFHSA-N 1 0 464.650 6.037 40 0 JKABRO O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000408562842 570201966 /nfs/dbraw/zinc/20/19/66/570201966.db2.gz FQUWXHYPRFSVJN-UHFFFAOYSA-N 1 0 480.995 6.382 40 0 JKABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 ZINC000408576936 570206024 /nfs/dbraw/zinc/20/60/24/570206024.db2.gz YXXHCXSIKKWENE-DHZHZOJOSA-N 1 0 493.991 5.099 40 0 JKABRO O=C(C[NH+](C1CCCCC1)C1CCCCC1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000408583900 570207420 /nfs/dbraw/zinc/20/74/20/570207420.db2.gz YMAHRSTYCHXJSE-UHFFFAOYSA-N 1 0 493.717 6.785 40 0 JKABRO Brc1cccc2c(C[NH2+]Cc3cccc4c(Br)cccc34)cccc12 ZINC000003845648 194364354 /nfs/dbraw/zinc/36/43/54/194364354.db2.gz GGIQMNXWYWQZMF-UHFFFAOYSA-N 1 0 455.193 6.808 40 0 JKABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(OCCSc2ccccc2)cc1 ZINC000224835424 195464417 /nfs/dbraw/zinc/46/44/17/195464417.db2.gz CVVOMWRZIJQDOJ-UHFFFAOYSA-N 1 0 460.643 5.774 40 0 JKABRO O[C@H](CN1CC[NH+]([C@H]2c3ccccc3CSc3ccccc32)CC1)c1ccc(Cl)cc1 ZINC000096251414 130002943 /nfs/dbraw/zinc/00/29/43/130002943.db2.gz OUUZYWUMQUOBSM-RSXGOPAZSA-N 1 0 451.035 5.386 40 0 JKABRO O[C@H](CN1CC[NH+]([C@@H]2c3ccccc3CSc3ccccc32)CC1)c1ccc(Cl)cc1 ZINC000096251413 130002956 /nfs/dbraw/zinc/00/29/56/130002956.db2.gz OUUZYWUMQUOBSM-AOYPEHQESA-N 1 0 451.035 5.386 40 0 JKABRO CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)c2)cc1 ZINC000020457795 519021316 /nfs/dbraw/zinc/02/13/16/519021316.db2.gz OUIDBTUIXPMVNE-UHFFFAOYSA-N 1 0 455.602 6.085 40 0 JKABRO CC(C)C(=O)OCc1ccc(OC(=O)C(C)C)c([C@@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)c1 ZINC000077301342 519532760 /nfs/dbraw/zinc/53/27/60/519532760.db2.gz WXQIMMHESMEGJT-SANMLTNESA-N 1 0 481.677 6.588 40 0 in-vitro JKABRO CCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000016687983 519897504 /nfs/dbraw/zinc/89/75/04/519897504.db2.gz WIHBPZCZIGVMIT-UHFFFAOYSA-N 1 0 456.808 5.596 40 0 JKABRO CCOCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 ZINC000016687989 519897672 /nfs/dbraw/zinc/89/76/72/519897672.db2.gz XGLZDEJCPMUBIP-UHFFFAOYSA-N 1 0 456.808 5.596 40 0 JKABRO CCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000016638160 520094770 /nfs/dbraw/zinc/09/47/70/520094770.db2.gz BQROJXNBGXQKLY-UHFFFAOYSA-N 1 0 489.281 7.404 40 0 JKABRO CC[NH+](CC)CCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F ZINC000002754853 520620887 /nfs/dbraw/zinc/62/08/87/520620887.db2.gz XCWMALQKDHTIRL-CVEARBPZSA-N 1 0 492.373 5.312 40 0 JKABRO CCOc1cc(C[NH2+]CC(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688538 520710548 /nfs/dbraw/zinc/71/05/48/520710548.db2.gz KIEXDDWNERMUAO-UHFFFAOYSA-N 1 0 461.227 6.479 40 0 JKABRO CCOc1cc(CNCCC[NH+](C)C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688432 520711462 /nfs/dbraw/zinc/71/14/62/520711462.db2.gz NKCAZVQMTRDPQO-UHFFFAOYSA-N 1 0 455.824 5.122 40 0 JKABRO CCOc1cc(CNCCC[NH+](C)C)cc(Br)c1OCc1ccccc1Cl ZINC000016688658 520712361 /nfs/dbraw/zinc/71/23/61/520712361.db2.gz MUGTYRVBVVACEX-UHFFFAOYSA-N 1 0 455.824 5.122 40 0 JKABRO CCOc1cc(C[NH2+]CCc2c[nH]c3ccccc23)ccc1OCc1ccc(Cl)cc1Cl ZINC000016689141 520715849 /nfs/dbraw/zinc/71/58/49/520715849.db2.gz MAABFFTZROCRGY-UHFFFAOYSA-N 1 0 469.412 6.785 40 0 JKABRO CCOc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1Cl ZINC000016688691 520716260 /nfs/dbraw/zinc/71/62/60/520716260.db2.gz ZIRFYAFWMYZAGO-UHFFFAOYSA-N 1 0 469.412 6.785 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Br)c1OCc1ccccc1F ZINC000016688726 520716519 /nfs/dbraw/zinc/71/65/19/520716519.db2.gz CKUJMCGNEBGSNU-UHFFFAOYSA-N 1 0 476.361 6.037 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000016688670 520717352 /nfs/dbraw/zinc/71/73/52/520717352.db2.gz FIVQITFFKKBOKC-UHFFFAOYSA-N 1 0 474.826 6.413 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)ccc1OCc1ccc(Cl)cc1 ZINC000016689077 520717873 /nfs/dbraw/zinc/71/78/73/520717873.db2.gz GXKUQFKFWXZYIM-UHFFFAOYSA-N 1 0 455.982 5.667 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccccc1Cl ZINC000016688692 520718483 /nfs/dbraw/zinc/71/84/83/520718483.db2.gz LQSFSZMDTAMXHP-UHFFFAOYSA-N 1 0 490.427 6.321 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688503 520721546 /nfs/dbraw/zinc/72/15/46/520721546.db2.gz KHYNKRCPLSMMTP-UHFFFAOYSA-N 1 0 488.353 5.584 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccccc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016688475 520723741 /nfs/dbraw/zinc/72/37/41/520723741.db2.gz LOCIHUJEPRABGT-UHFFFAOYSA-N 1 0 450.793 6.914 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688554 520724080 /nfs/dbraw/zinc/72/40/80/520724080.db2.gz BFDFKODMOGPORU-UHFFFAOYSA-N 1 0 495.244 7.023 40 0 JKABRO CCOc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688508 520724237 /nfs/dbraw/zinc/72/42/37/520724237.db2.gz DVFNTCWQKMYILD-UHFFFAOYSA-N 1 0 450.373 5.917 40 0 JKABRO CCOc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OCc1ccccc1Cl ZINC000016688679 520724848 /nfs/dbraw/zinc/72/48/48/520724848.db2.gz PVRZSTLHNOEPSK-UHFFFAOYSA-N 1 0 466.828 6.432 40 0 JKABRO CC[NH+](CC)Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 ZINC000044850185 520753108 /nfs/dbraw/zinc/75/31/08/520753108.db2.gz BINJPUKMECFLMX-UHFFFAOYSA-N 1 0 472.010 5.235 40 0 JKABRO CCCCOCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000022587250 520762014 /nfs/dbraw/zinc/76/20/14/520762014.db2.gz RBGWGBNXDVYXNU-UHFFFAOYSA-N 1 0 493.639 6.133 40 0 JKABRO CC[NH+](CC)[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccccc1Cl ZINC000028296106 520837124 /nfs/dbraw/zinc/83/71/24/520837124.db2.gz ZORREEMDVWONAS-FQEVSTJZSA-N 1 0 476.802 5.570 40 0 JKABRO COc1c(Br)cc(Br)cc1C[NH2+]C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2 ZINC000016605846 521776089 /nfs/dbraw/zinc/77/60/89/521776089.db2.gz JDGYQLYPCLCXOE-GOSFSIBNSA-N 1 0 457.250 6.059 40 0 JKABRO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCc1ccc(F)cc1Cl ZINC000016605975 522442507 /nfs/dbraw/zinc/44/25/07/522442507.db2.gz GOHPXMYPIWQZLQ-YFKJYVEOSA-N 1 0 458.017 6.905 40 0 JKABRO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000016605950 522442815 /nfs/dbraw/zinc/44/28/15/522442815.db2.gz RCBNZSRNLARXKA-WXIHSGNDSA-N 1 0 474.472 7.420 40 0 JKABRO COc1cc(C[NH2+]C2CCCCCC2)cc(Br)c1OCc1ccccc1Cl ZINC000016195751 522445256 /nfs/dbraw/zinc/44/52/56/522445256.db2.gz JRBGHWFAHGEHBL-UHFFFAOYSA-N 1 0 452.820 6.503 40 0 JKABRO COc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Br)c1OCc1ccccc1F ZINC000016195858 522452910 /nfs/dbraw/zinc/45/29/10/522452910.db2.gz DKTHAWYTMNOECW-UHFFFAOYSA-N 1 0 462.334 5.647 40 0 JKABRO COc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016195528 522453885 /nfs/dbraw/zinc/45/38/85/522453885.db2.gz QNAYEAGRYZCMNX-UHFFFAOYSA-N 1 0 462.334 5.647 40 0 JKABRO COc1cc(C[NH2+]CCc2ccccc2F)cc(Br)c1OCc1ccccc1F ZINC000016195864 522456341 /nfs/dbraw/zinc/45/63/41/522456341.db2.gz BROOSDLCRUEXDA-UHFFFAOYSA-N 1 0 462.334 5.647 40 0 JKABRO COc1cc(C[NH2+]CCc2ccccc2F)cc(Br)c1OCc1ccccc1Cl ZINC000016195778 522456435 /nfs/dbraw/zinc/45/64/35/522456435.db2.gz BLGGOOULRYFFOH-UHFFFAOYSA-N 1 0 478.789 6.162 40 0 JKABRO COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1 ZINC000016195721 522463886 /nfs/dbraw/zinc/46/38/86/522463886.db2.gz NJERKXDNEMWYHY-UHFFFAOYSA-N 1 0 456.336 5.055 40 0 JKABRO COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016195651 522464194 /nfs/dbraw/zinc/46/41/94/522464194.db2.gz KXWRDXHWWQSVOV-UHFFFAOYSA-N 1 0 480.775 6.253 40 0 JKABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]Cc3cccs3)C[C@@H](c3ccc(F)cc3)N21 ZINC000020504065 523808099 /nfs/dbraw/zinc/80/80/99/523808099.db2.gz WEZSMQLACBBAJC-XSGUUIGASA-N 1 0 489.616 5.503 40 0 biogenic,in-vitro JKABRO COc1ccc(CC[NH2+]Cc2ccc(OCc3ccc(F)cc3Cl)c(OC)c2)cc1OC ZINC000016227436 523975011 /nfs/dbraw/zinc/97/50/11/523975011.db2.gz BSOHKIHMKRCBCR-UHFFFAOYSA-N 1 0 459.945 5.416 40 0 JKABRO COc1ccc(CC[NH2+]Cc2ccc(OCc3c(F)cccc3Cl)c(OC)c2)cc1OC ZINC000016227428 523975056 /nfs/dbraw/zinc/97/50/56/523975056.db2.gz KEZQVBYZPYJKFJ-UHFFFAOYSA-N 1 0 459.945 5.416 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2F)cc1OC ZINC000016227422 523975359 /nfs/dbraw/zinc/97/53/59/523975359.db2.gz CJIMVPLCOOQOPS-UHFFFAOYSA-N 1 0 474.370 5.517 40 0 JKABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)cc2)C1 ZINC000020459498 524091450 /nfs/dbraw/zinc/09/14/50/524091450.db2.gz DOGKHGIWAOBWFA-IBGZPJMESA-N 1 0 498.048 5.625 40 0 JKABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)cc2)C1 ZINC000020456840 524232170 /nfs/dbraw/zinc/23/21/70/524232170.db2.gz MCYNKUWCMFMAIZ-LJQANCHMSA-N 1 0 481.593 5.111 40 0 JKABRO C[C@H]1[C@H](c2ccc(Cl)cc2)[NH2+][C@H](c2ccc(Cl)cc2)[C@H](C)C1(O)Cc1ccccc1Cl ZINC000036123800 525111597 /nfs/dbraw/zinc/11/15/97/525111597.db2.gz DOEPBBBBSKBRKS-FTYXXKCGSA-N 1 0 474.859 7.278 40 0 JKABRO C[C@@H]1C[C@@H](C)C[NH+](CCC(=O)O[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000035485020 525209218 /nfs/dbraw/zinc/20/92/18/525209218.db2.gz UZYZRISMGTUDCJ-NNNYYBKCSA-N 1 0 457.699 5.878 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@@H](C)C4)cc3)cc2)c(C)c1 ZINC000020483409 525301889 /nfs/dbraw/zinc/30/18/89/525301889.db2.gz SHEOJPQLRYWAJI-OAQYLSRUSA-N 1 0 491.657 5.588 40 0 JKABRO Clc1ccc(COc2ccc(Br)cc2C[NH2+]Cc2cccnc2)c(Cl)c1 ZINC000016429939 526950930 /nfs/dbraw/zinc/95/09/30/526950930.db2.gz ANCXNFNHHJVPEX-UHFFFAOYSA-N 1 0 452.179 6.020 40 0 JKABRO O=C(COc1ccc2ccccc2c1Br)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044874957 526972830 /nfs/dbraw/zinc/97/28/30/526972830.db2.gz MORVMFLWQWZOKC-UHFFFAOYSA-N 1 0 467.407 5.283 40 0 JKABRO Clc1ccccc1COc1ccc(Br)cc1C[NH2+]CCc1c[nH]c2ccccc12 ZINC000016449985 526989785 /nfs/dbraw/zinc/98/97/85/526989785.db2.gz GIDHTBNDNNQAOK-UHFFFAOYSA-N 1 0 469.810 6.495 40 0 JKABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)cc1 ZINC000016525944 527312237 /nfs/dbraw/zinc/31/22/37/527312237.db2.gz UPHXJCXGYQTKDO-UHFFFAOYSA-N 1 0 481.017 5.052 40 0 JKABRO Cn1nc(-c2ccccc2)cc1[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1 ZINC000022796238 527538254 /nfs/dbraw/zinc/53/82/54/527538254.db2.gz VITFOKRSCZXYBF-ZEVJAHDQSA-N 1 0 456.590 5.153 40 0 biogenic,in-vitro JKABRO CCc1cc([C@H](c2cccc(OC)c2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001235995 553936717 /nfs/dbraw/zinc/93/67/17/553936717.db2.gz CHUIUPSMCNTOKY-VWLOTQADSA-N 1 0 463.647 5.298 40 0 JKABRO CCc1cc([C@H](c2ccc(OC)c(OC)c2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001236013 553936832 /nfs/dbraw/zinc/93/68/32/553936832.db2.gz BXBLFGSYVLGEIM-SANMLTNESA-N 1 0 493.673 5.307 40 0 JKABRO CCc1cc([C@H](c2cccc(F)c2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001298768 553941049 /nfs/dbraw/zinc/94/10/49/553941049.db2.gz KKTWDESFRZMMBL-DEOSSOPVSA-N 1 0 451.611 5.429 40 0 JKABRO CCc1cc([C@@H](c2ccc(F)cc2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001298713 553941178 /nfs/dbraw/zinc/94/11/78/553941178.db2.gz PYAIEIOACFLPPL-XMMPIXPASA-N 1 0 451.611 5.429 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cc(C)ccc1C ZINC000001325944 553942172 /nfs/dbraw/zinc/94/21/72/553942172.db2.gz TUMQUVXVTQCOHB-QHCPKHFHSA-N 1 0 462.663 5.137 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cc(C)ccc1C ZINC000001325948 553942185 /nfs/dbraw/zinc/94/21/85/553942185.db2.gz TUMQUVXVTQCOHB-HSZRJFAPSA-N 1 0 462.663 5.137 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001327069 553942493 /nfs/dbraw/zinc/94/24/93/553942493.db2.gz VSSLLLWJMWCAQP-JOCHJYFZSA-N 1 0 467.013 5.317 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001353313 553956455 /nfs/dbraw/zinc/95/64/55/553956455.db2.gz UGCPHXSQONOLEH-FQEVSTJZSA-N 1 0 452.986 5.008 40 0 JKABRO Cc1ccc(C(=O)c2c(NC(=O)CN3CC[NH+](C4CCCCC4)CC3)sc3c2CCCC3)cc1 ZINC000001362106 553958603 /nfs/dbraw/zinc/95/86/03/553958603.db2.gz RIILQTFFKWBFKT-UHFFFAOYSA-N 1 0 479.690 5.055 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001371586 553961753 /nfs/dbraw/zinc/96/17/53/553961753.db2.gz UCIUBVFFDPPUGS-QHCPKHFHSA-N 1 0 467.013 5.317 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001371588 553961806 /nfs/dbraw/zinc/96/18/06/553961806.db2.gz UCIUBVFFDPPUGS-HSZRJFAPSA-N 1 0 467.013 5.317 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374254 553962685 /nfs/dbraw/zinc/96/26/85/553962685.db2.gz SNMAFAQGVCYCEK-DEOSSOPVSA-N 1 0 458.610 5.040 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000001375203 553963080 /nfs/dbraw/zinc/96/30/80/553963080.db2.gz KYUMRSLLASQUIV-XMMPIXPASA-N 1 0 476.600 5.179 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375079 553963101 /nfs/dbraw/zinc/96/31/01/553963101.db2.gz CNWJYTBXFGCAEA-SANMLTNESA-N 1 0 498.656 5.395 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374482 553963151 /nfs/dbraw/zinc/96/31/51/553963151.db2.gz IVVIDKZFZTYQBV-RUZDIDTESA-N 1 0 488.636 5.130 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375550 553963474 /nfs/dbraw/zinc/96/34/74/553963474.db2.gz QQMLRZVWSFRDFN-XMMPIXPASA-N 1 0 488.636 5.049 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375549 553963520 /nfs/dbraw/zinc/96/35/20/553963520.db2.gz QQMLRZVWSFRDFN-DEOSSOPVSA-N 1 0 488.636 5.049 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375437 553963658 /nfs/dbraw/zinc/96/36/58/553963658.db2.gz DVYREOGBKKVIEM-RUZDIDTESA-N 1 0 498.656 5.395 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001378296 553965116 /nfs/dbraw/zinc/96/51/16/553965116.db2.gz QZPHRQURPVBHEB-HXUWFJFHSA-N 1 0 452.986 5.008 40 0 JKABRO Cc1nc2cc(F)ccc2n1C1CC[NH+](CC(=O)N(C2CCCCC2)C2CCCCC2)CC1 ZINC000001380387 553965573 /nfs/dbraw/zinc/96/55/73/553965573.db2.gz DWKMCQWKYLXIOS-UHFFFAOYSA-N 1 0 454.634 5.615 40 0 JKABRO CSc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCC(C)CC2)cc1 ZINC000001448850 553973385 /nfs/dbraw/zinc/97/33/85/553973385.db2.gz PCNGYBSJIBSTMX-QHCPKHFHSA-N 1 0 454.661 6.753 40 0 JKABRO CCOc1cc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1 ZINC000001550025 553977978 /nfs/dbraw/zinc/97/79/78/553977978.db2.gz VNVUDBDBNZARAF-UHFFFAOYSA-N 1 0 488.459 6.579 40 0 JKABRO O=C(C[C@H](c1ccccc1)[NH+]1CCCCC1)O[C@@H](c1ccccc1)c1ccc(Br)cc1 ZINC000001569387 553978794 /nfs/dbraw/zinc/97/87/94/553978794.db2.gz NYNLVNFKTSTEER-VPUSJEBWSA-N 1 0 478.430 6.699 40 0 JKABRO O=C(C[C@@H](c1ccccc1)[NH+]1CCCCC1)O[C@H](c1ccccc1)c1ccc(Br)cc1 ZINC000001569390 553978867 /nfs/dbraw/zinc/97/88/67/553978867.db2.gz NYNLVNFKTSTEER-AHKZPQOWSA-N 1 0 478.430 6.699 40 0 JKABRO O=C(C[C@H](c1ccccc1)[NH+]1CCCCC1)O[C@H](c1ccccc1)c1ccc(Br)cc1 ZINC000001569389 553978880 /nfs/dbraw/zinc/97/88/80/553978880.db2.gz NYNLVNFKTSTEER-XNMGPUDCSA-N 1 0 478.430 6.699 40 0 JKABRO CC[C@@H]([NH2+][C@@H](C)c1ccccc1)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000001643423 553981506 /nfs/dbraw/zinc/98/15/06/553981506.db2.gz LEEIPUVFEJZPMX-PWUYWRBVSA-N 1 0 479.620 7.157 40 0 JKABRO CC[C@H]([NH2+][C@@H](C)c1ccccc1)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000001643422 553981515 /nfs/dbraw/zinc/98/15/15/553981515.db2.gz LEEIPUVFEJZPMX-OUTSHDOLSA-N 1 0 479.620 7.157 40 0 JKABRO CC[NH+](CC)Cc1ccc(Nc2cc(C)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)cc1 ZINC000001726884 553984932 /nfs/dbraw/zinc/98/49/32/553984932.db2.gz OUIQTZPGHTUTIV-UHFFFAOYSA-N 1 0 472.424 6.136 40 0 JKABRO CC[NH+](CC)CCOC(=O)C(O)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000001768939 553986507 /nfs/dbraw/zinc/98/65/07/553986507.db2.gz OPOLTLDGXWQKNO-UHFFFAOYSA-N 1 0 479.620 6.142 40 0 JKABRO O=C(N[C@@H](OC[C@H]1CCC[N@@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccccc1Br ZINC000002136983 554062424 /nfs/dbraw/zinc/06/24/24/554062424.db2.gz NHOWDDFUHDJVCH-QBIMZIAESA-N 1 0 498.676 5.156 40 0 JKABRO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCC(C)CC2)cc1OC ZINC000002546474 554234990 /nfs/dbraw/zinc/23/49/90/554234990.db2.gz JEUHAKWBUWNNHN-SANMLTNESA-N 1 0 478.658 6.456 40 0 JKABRO Cc1sc(NC(=O)c2ccccc2)c([C@H](c2ccccc2Cl)[NH+]2CCC(C)CC2)c1C ZINC000002546510 554235005 /nfs/dbraw/zinc/23/50/05/554235005.db2.gz NUZYGFCEAUPIKH-DEOSSOPVSA-N 1 0 453.051 7.092 40 0 JKABRO Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(C[NH+]2CCCC2)C1 ZINC000003963017 554471974 /nfs/dbraw/zinc/47/19/74/554471974.db2.gz LSFLAQVDISHMNB-UHFFFAOYSA-N 1 0 453.590 5.306 40 0 in-vivo JKABRO CCCCOc1ccc(OCC(=O)N(CC[NH+](CC)CC)c2cc(OCC)ccc2OCC)cc1 ZINC000004216050 554476354 /nfs/dbraw/zinc/47/63/54/554476354.db2.gz OBQUKWIVMOIRGG-UHFFFAOYSA-N 1 0 486.653 5.417 40 0 in-man JKABRO CCCC[NH+](CCCC)CCCOc1c(C)cc(C(=O)c2cc(=O)c3ccccc3o2)cc1C ZINC000004215115 554476374 /nfs/dbraw/zinc/47/63/74/554476374.db2.gz DYGLNTZLBQBOPT-UHFFFAOYSA-N 1 0 463.618 6.312 40 0 in-man JKABRO CCCCC[NH+](CCCCC)CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@H]12 ZINC000004804091 554482264 /nfs/dbraw/zinc/48/22/64/554482264.db2.gz WMBWPJZWAYTXBH-PMZSPYDXSA-N 1 0 485.797 8.347 40 0 JKABRO CCCC[C@@H](CC)C[NH+](CCOC(=O)c1cc2ccccc2oc1=O)C[C@H](CC)CCCC ZINC000004886805 554482822 /nfs/dbraw/zinc/48/28/22/554482822.db2.gz YTZKWELADWOJDI-DHIUTWEWSA-N 1 0 457.655 6.685 40 0 JKABRO CCOC(=O)Nc1cc(N[C@H](C)CCC[NH+](CC)CC)c2ncc(-c3ccccc3)nc2n1 ZINC000005049587 554485970 /nfs/dbraw/zinc/48/59/70/554485970.db2.gz XORMPBDFXLHWRL-GOSISDBHSA-N 1 0 450.587 5.183 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000006078162 554502854 /nfs/dbraw/zinc/50/28/54/554502854.db2.gz JEKFMCZHXRVLOV-UHFFFAOYSA-N 1 0 480.678 5.084 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078223 554503087 /nfs/dbraw/zinc/50/30/87/554503087.db2.gz YVNAYGYJRHUTCN-UHFFFAOYSA-N 1 0 450.652 5.076 40 0 JKABRO CCOc1ccc(NC(=S)N(CCC[NH+](CC)CC)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 ZINC000006135020 554507024 /nfs/dbraw/zinc/50/70/24/554507024.db2.gz MNMHAIOBTZSIAN-UHFFFAOYSA-N 1 0 494.705 5.420 40 0 JKABRO CCc1ccccc1NC(=S)N(CC[NH+](CC)CC)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000006135467 554507266 /nfs/dbraw/zinc/50/72/66/554507266.db2.gz YEDZVOYURFFYEL-UHFFFAOYSA-N 1 0 464.679 5.248 40 0 JKABRO CCc1ccccc1NC(=S)N(CCC[NH+](CC)CC)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000006135457 554507301 /nfs/dbraw/zinc/50/73/01/554507301.db2.gz ANXCRCUBPBHCMT-UHFFFAOYSA-N 1 0 480.678 5.030 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000006193456 554517669 /nfs/dbraw/zinc/51/76/69/554517669.db2.gz NYACGONAVYTSPX-UHFFFAOYSA-N 1 0 457.043 5.031 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)c1ccc(Br)cc1)c1nc(-c2ccccc2)cs1 ZINC000006511316 554548352 /nfs/dbraw/zinc/54/83/52/554548352.db2.gz PALHAXJWRMLVTN-UHFFFAOYSA-N 1 0 472.452 5.951 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)COc1ccccc1C)c1nc(-c2ccc(OC)cc2)cs1 ZINC000006511297 554548371 /nfs/dbraw/zinc/54/83/71/554548371.db2.gz JYMUXPSTAZRTSY-UHFFFAOYSA-N 1 0 467.635 5.271 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)c1ccc(C)cc1)c1nc(-c2cc(OC)ccc2OC)cs1 ZINC000006511260 554548386 /nfs/dbraw/zinc/54/83/86/554548386.db2.gz KUVKLNNVNLPFAW-UHFFFAOYSA-N 1 0 467.635 5.514 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc(-c2ccc(OC)cc2)cs1 ZINC000006511293 554548393 /nfs/dbraw/zinc/54/83/93/554548393.db2.gz ZIUIUKORAUSGNZ-UHFFFAOYSA-N 1 0 488.053 5.616 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc(-c2ccc(C)cc2)cs1 ZINC000006511270 554548400 /nfs/dbraw/zinc/54/84/00/554548400.db2.gz NLLXNWXMUGUZGI-UHFFFAOYSA-N 1 0 472.054 5.916 40 0 JKABRO C[NH+](C)CCCN(C(=O)c1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000006878633 554560189 /nfs/dbraw/zinc/56/01/89/554560189.db2.gz XFGARJBBYLXFBC-UHFFFAOYSA-N 1 0 478.843 5.825 40 0 JKABRO COc1ccc(CN(CC[C@@]2(Cc3ccccc3)C[C@@H](C)[N@H+](C)C[C@H]2C)C(C)=O)cc1OC ZINC000008398718 554573768 /nfs/dbraw/zinc/57/37/68/554573768.db2.gz QMYJRGWDZJUCJC-XJGOYTCSSA-N 1 0 452.639 5.032 40 0 JKABRO C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)cc21 ZINC000008740038 554641779 /nfs/dbraw/zinc/64/17/79/554641779.db2.gz CTNUAEJOVUZVNR-BXGKMRNVSA-N 1 0 492.660 5.351 40 0 JKABRO COc1ccc(CC[N@H+](C)Cc2cc(OCc3ccccc3)c(OC)cc2Br)cc1 ZINC000008815701 554697153 /nfs/dbraw/zinc/69/71/53/554697153.db2.gz KCTBMXDWIQOLRJ-UHFFFAOYSA-N 1 0 470.407 5.720 40 0 JKABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)ccc4C)cc3)CC2)c1 ZINC000009063049 554880696 /nfs/dbraw/zinc/88/06/96/554880696.db2.gz UPJPWTWFZNTVND-UHFFFAOYSA-N 1 0 491.657 5.263 40 0 JKABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3)CC2)c1 ZINC000009063055 554880805 /nfs/dbraw/zinc/88/08/05/554880805.db2.gz ASXUWWLLJWLXHY-UHFFFAOYSA-N 1 0 491.657 5.263 40 0 JKABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2)cc1 ZINC000009063144 554880807 /nfs/dbraw/zinc/88/08/07/554880807.db2.gz ZDQSYDCNFUKTOK-JOCHJYFZSA-N 1 0 455.602 5.337 40 0 JKABRO O=C(NCCSCc1c(Cl)cccc1Cl)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009063404 554880980 /nfs/dbraw/zinc/88/09/80/554880980.db2.gz YPFBKANZBGBCMU-UHFFFAOYSA-N 1 0 471.881 5.908 40 0 JKABRO O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063307 554881013 /nfs/dbraw/zinc/88/10/13/554881013.db2.gz GVRPJVBLORSBGK-UHFFFAOYSA-N 1 0 471.881 5.908 40 0 JKABRO O=C(NCCSCc1ccc(Cl)cc1Cl)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000009063585 554881371 /nfs/dbraw/zinc/88/13/71/554881371.db2.gz LMDMVZCYVCCFBC-UHFFFAOYSA-N 1 0 455.426 5.394 40 0 JKABRO CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494988 555406809 /nfs/dbraw/zinc/40/68/09/555406809.db2.gz RFXOKQYPLZQEBU-AREMUKBSSA-N 1 0 488.611 5.621 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498524 555421478 /nfs/dbraw/zinc/42/14/78/555421478.db2.gz KMVUNUGYPFBROW-AREMUKBSSA-N 1 0 476.669 5.860 40 0 JKABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013498621 555422913 /nfs/dbraw/zinc/42/29/13/555422913.db2.gz FACOPNJIVSBWAP-XMMPIXPASA-N 1 0 480.657 5.200 40 0 JKABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013498718 555423778 /nfs/dbraw/zinc/42/37/78/555423778.db2.gz FXRGUBOPBFQDNH-HSZRJFAPSA-N 1 0 494.665 5.129 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498913 555425965 /nfs/dbraw/zinc/42/59/65/555425965.db2.gz NEBDXMQRIORMEZ-MHZLTWQESA-N 1 0 484.648 5.322 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013499029 555427216 /nfs/dbraw/zinc/42/72/16/555427216.db2.gz SZROGXUMJYBPSS-SANMLTNESA-N 1 0 476.669 5.779 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013499042 555427452 /nfs/dbraw/zinc/42/74/52/555427452.db2.gz JOJUMNFTHJVSPA-HHHXNRCGSA-N 1 0 490.696 6.169 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013499058 555427751 /nfs/dbraw/zinc/42/77/51/555427751.db2.gz DACGOHNBMDDMDT-HHHXNRCGSA-N 1 0 484.648 5.322 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013499250 555429504 /nfs/dbraw/zinc/42/95/04/555429504.db2.gz PAJHBJTWHWYNOM-MHZLTWQESA-N 1 0 490.696 6.258 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499286 555429937 /nfs/dbraw/zinc/42/99/37/555429937.db2.gz QNAIOQLOQGAEFE-QHCPKHFHSA-N 1 0 450.631 5.254 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499297 555430072 /nfs/dbraw/zinc/43/00/72/555430072.db2.gz XOFXBZRIXINQFA-RUZDIDTESA-N 1 0 462.642 5.614 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499330 555430416 /nfs/dbraw/zinc/43/04/16/555430416.db2.gz YRIXLPQYDQJXNS-VWLOTQADSA-N 1 0 474.609 5.140 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499480 555431812 /nfs/dbraw/zinc/43/18/12/555431812.db2.gz IYNCSRJYKCUWFS-SANMLTNESA-N 1 0 476.669 5.923 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499527 555432477 /nfs/dbraw/zinc/43/24/77/555432477.db2.gz UEYNDHACKFPWLU-AREMUKBSSA-N 1 0 488.636 5.449 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499569 555432970 /nfs/dbraw/zinc/43/29/70/555432970.db2.gz UJYDBCVPDSTOPS-AREMUKBSSA-N 1 0 476.669 5.923 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499578 555432992 /nfs/dbraw/zinc/43/29/92/555432992.db2.gz VYNXUDSSEYHIPO-MHZLTWQESA-N 1 0 490.696 6.313 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499579 555433004 /nfs/dbraw/zinc/43/30/04/555433004.db2.gz QTFSLPJJGMZTIX-AREMUKBSSA-N 1 0 476.669 5.923 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499588 555433011 /nfs/dbraw/zinc/43/30/11/555433011.db2.gz OREPGGHJVJVOHO-MHZLTWQESA-N 1 0 484.648 5.466 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499612 555433616 /nfs/dbraw/zinc/43/36/16/555433616.db2.gz XCHCDOYVDARMFZ-SANMLTNESA-N 1 0 488.636 5.449 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500063 555435983 /nfs/dbraw/zinc/43/59/83/555435983.db2.gz IWCMBSNSPGEBIC-XMMPIXPASA-N 1 0 462.642 5.533 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500067 555436001 /nfs/dbraw/zinc/43/60/01/555436001.db2.gz VGCZUQBHJISRME-AREMUKBSSA-N 1 0 484.648 5.466 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500101 555436333 /nfs/dbraw/zinc/43/63/33/555436333.db2.gz HDGCRARFALZVGM-RUZDIDTESA-N 1 0 470.621 5.157 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500087 555436479 /nfs/dbraw/zinc/43/64/79/555436479.db2.gz WVQMSPHAHCDTST-RUZDIDTESA-N 1 0 488.636 5.449 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500100 555436499 /nfs/dbraw/zinc/43/64/99/555436499.db2.gz HURNFULKJYIVMN-DEOSSOPVSA-N 1 0 462.642 5.614 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500139 555436872 /nfs/dbraw/zinc/43/68/72/555436872.db2.gz CEFOOYDUMCAZDK-AREMUKBSSA-N 1 0 470.621 5.157 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500134 555436915 /nfs/dbraw/zinc/43/69/15/555436915.db2.gz ULLGJPASRCRJCR-QHCPKHFHSA-N 1 0 450.631 5.254 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500154 555437207 /nfs/dbraw/zinc/43/72/07/555437207.db2.gz CRCXWDDVWGFBPL-DEOSSOPVSA-N 1 0 464.658 5.644 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCCC3)cc2c1 ZINC000013500286 555438632 /nfs/dbraw/zinc/43/86/32/555438632.db2.gz VACXHENVIODUJB-XMMPIXPASA-N 1 0 480.657 5.200 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCC3)cc2c1 ZINC000013500640 555442076 /nfs/dbraw/zinc/44/20/76/555442076.db2.gz PHIBWJWLRNKNJL-HHHXNRCGSA-N 1 0 484.648 5.208 40 0 JKABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500624 555442198 /nfs/dbraw/zinc/44/21/98/555442198.db2.gz QSYDFCOSGYKCGR-HSZRJFAPSA-N 1 0 450.631 5.110 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C3CCCC3)C(C)C)C3CCCC3)cc2c1 ZINC000013500664 555442555 /nfs/dbraw/zinc/44/25/55/555442555.db2.gz WWFACJMEFSRVPV-VWLOTQADSA-N 1 0 478.641 5.170 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C(C)(C)CC)C(C)C)C3CCCCC3)cc2c1 ZINC000013500675 555442584 /nfs/dbraw/zinc/44/25/84/555442584.db2.gz QJYLVGLAHQJXDL-RUZDIDTESA-N 1 0 494.684 5.590 40 0 JKABRO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501086 555447138 /nfs/dbraw/zinc/44/71/38/555447138.db2.gz RGLUMENVEXNIGX-RUZDIDTESA-N 1 0 476.669 5.923 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501087 555447355 /nfs/dbraw/zinc/44/73/55/555447355.db2.gz RGLUMENVEXNIGX-VWLOTQADSA-N 1 0 476.669 5.923 40 0 JKABRO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501095 555447360 /nfs/dbraw/zinc/44/73/60/555447360.db2.gz CVODEOFKUNAGRZ-MHZLTWQESA-N 1 0 498.675 5.660 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501123 555447673 /nfs/dbraw/zinc/44/76/73/555447673.db2.gz FTGGCISFBUTVQQ-DEOSSOPVSA-N 1 0 462.642 5.614 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501124 555447695 /nfs/dbraw/zinc/44/76/95/555447695.db2.gz XXLPMIJNBQNXGF-RUZDIDTESA-N 1 0 470.621 5.157 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501126 555447731 /nfs/dbraw/zinc/44/77/31/555447731.db2.gz JBNLADRCUHHQJP-RUZDIDTESA-N 1 0 488.611 5.296 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501163 555448218 /nfs/dbraw/zinc/44/82/18/555448218.db2.gz LXRAUNPQWLIIQE-SANMLTNESA-N 1 0 470.621 5.157 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501157 555448278 /nfs/dbraw/zinc/44/82/78/555448278.db2.gz LIXCSNAIIMCRGG-QHCPKHFHSA-N 1 0 450.631 5.254 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)C3(c4nnnn4C4CCCC4)CCCC3)cc2c1 ZINC000013501229 555448739 /nfs/dbraw/zinc/44/87/39/555448739.db2.gz SIIGDTDWNLXJCC-UHFFFAOYSA-N 1 0 496.659 5.452 40 0 JKABRO C[N@H+](CC(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)CC(C)(C)C)cs1)C1CCCCC1 ZINC000013565773 555502848 /nfs/dbraw/zinc/50/28/48/555502848.db2.gz HHLCRAVIPMSFTI-UHFFFAOYSA-N 1 0 468.667 5.338 40 0 JKABRO O=C(NCCC[NH+]1CCCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000010111306 555622478 /nfs/dbraw/zinc/62/24/78/555622478.db2.gz OISSYBGVAGSVNA-AREMUKBSSA-N 1 0 486.081 5.110 40 0 JKABRO CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)cc1 ZINC000010314475 555680166 /nfs/dbraw/zinc/68/01/66/555680166.db2.gz YCAOKYVMRRGDHR-UHFFFAOYSA-N 1 0 493.629 5.124 40 0 JKABRO Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000010331480 555688088 /nfs/dbraw/zinc/68/80/88/555688088.db2.gz YHIWKEYPTDZJFU-UHFFFAOYSA-N 1 0 498.048 5.687 40 0 JKABRO Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000010334239 555689437 /nfs/dbraw/zinc/68/94/37/555689437.db2.gz XCKAOKWJESAJOH-UHFFFAOYSA-N 1 0 498.048 5.687 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)cc1Cl ZINC000010333939 555689447 /nfs/dbraw/zinc/68/94/47/555689447.db2.gz RNCOLYKGWBKRPT-UHFFFAOYSA-N 1 0 498.048 5.687 40 0 JKABRO Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000010361600 555696737 /nfs/dbraw/zinc/69/67/37/555696737.db2.gz CUMQROJGHKRIGG-UHFFFAOYSA-N 1 0 484.021 5.297 40 0 JKABRO Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000010370068 555699377 /nfs/dbraw/zinc/69/93/77/555699377.db2.gz GMOIDUMEEWUCKB-UHFFFAOYSA-N 1 0 477.630 5.342 40 0 JKABRO O=C(NCCSCc1cccc(Cl)c1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000020238801 555732825 /nfs/dbraw/zinc/73/28/25/555732825.db2.gz URACYIRUUVAXFX-UHFFFAOYSA-N 1 0 451.035 5.562 40 0 JKABRO Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(C[N@@H+]5CCc6ccccc6C5)cc4)cc3)sc2c1 ZINC000020238808 555732839 /nfs/dbraw/zinc/73/28/39/555732839.db2.gz AOIQRHAGRJLKMT-UHFFFAOYSA-N 1 0 489.644 7.082 40 0 JKABRO O=C(Nc1ccc(Br)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000020241897 555737996 /nfs/dbraw/zinc/73/79/96/555737996.db2.gz HXIYHCCBUGOZCI-UHFFFAOYSA-N 1 0 463.419 6.156 40 0 JKABRO CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000014277182 555785470 /nfs/dbraw/zinc/78/54/70/555785470.db2.gz DHFAMKZGKCDAQB-LICLKQGHSA-N 1 0 498.696 5.659 40 0 JKABRO CCOc1ccc2nc(NC(=O)CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)sc2c1 ZINC000020374955 555787431 /nfs/dbraw/zinc/78/74/31/555787431.db2.gz HYJAXCKUYDADFH-UHFFFAOYSA-N 1 0 486.641 5.041 40 0 JKABRO COc1c(C)cc(Br)cc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000014291059 555791941 /nfs/dbraw/zinc/79/19/41/555791941.db2.gz PTFWWXCFXAKNON-UHFFFAOYSA-N 1 0 494.433 5.341 40 0 JKABRO COc1ccccc1[C@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000015017572 555858600 /nfs/dbraw/zinc/85/86/00/555858600.db2.gz HKRHDJSZJMQNMK-DGPALRBDSA-N 1 0 468.597 5.416 40 0 JKABRO COc1ccccc1[C@@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000015017569 555858763 /nfs/dbraw/zinc/85/87/63/555858763.db2.gz HKRHDJSZJMQNMK-MFMCTBQISA-N 1 0 468.597 5.416 40 0 JKABRO O=C(c1c[nH]c2ccccc12)[C@H](O)[C@@H](c1ccc(Cl)cc1)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000015017734 555858981 /nfs/dbraw/zinc/85/89/81/555858981.db2.gz RSNWAQHUGWKRKE-XRKRLSELSA-N 1 0 473.016 6.061 40 0 JKABRO CC(C)(CO)c1ccc(C(=O)CCC[NH+]2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022060418 555867575 /nfs/dbraw/zinc/86/75/75/555867575.db2.gz UDZUMQUGNZBRMN-UHFFFAOYSA-N 1 0 485.668 6.190 40 0 in-vitro JKABRO CCOc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1 ZINC000022073641 555869960 /nfs/dbraw/zinc/86/99/60/555869960.db2.gz LEQSXQZIGKLAEG-DLHGZHJBSA-N 1 0 454.054 7.012 40 0 JKABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022073673 555870217 /nfs/dbraw/zinc/87/02/17/555870217.db2.gz AULJMIITBFRMQY-SNWHFVAUSA-N 1 0 474.472 7.276 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022073645 555870226 /nfs/dbraw/zinc/87/02/26/555870226.db2.gz STJIFTLJDLGFMR-VZQOBPCUSA-N 1 0 488.499 7.666 40 0 JKABRO CCOc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)ccc1OCc1ccc(Cl)cc1Cl ZINC000022073740 555870290 /nfs/dbraw/zinc/87/02/90/555870290.db2.gz CLASQWGBYFCUHV-UHFFFAOYSA-N 1 0 460.445 6.885 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022073663 555870332 /nfs/dbraw/zinc/87/03/32/555870332.db2.gz JVMBJLCJMRITFH-KVLZVTGASA-N 1 0 472.044 7.151 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1F ZINC000022073846 555870554 /nfs/dbraw/zinc/87/05/54/555870554.db2.gz ZKPPYYAANDHDNZ-UHFFFAOYSA-N 1 0 488.441 6.624 40 0 JKABRO C[C@H]([NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000022073948 555870630 /nfs/dbraw/zinc/87/06/30/555870630.db2.gz RYOAHTNASNMCJM-BTVKBFDZSA-N 1 0 478.891 7.920 40 0 JKABRO COc1cc(C[NH2+]C2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022074233 555870874 /nfs/dbraw/zinc/87/08/74/555870874.db2.gz KXEGKPWYIRSJPH-UHFFFAOYSA-N 1 0 459.211 6.376 40 0 JKABRO CCOc1cc(CNCC[NH+](CC)CC)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022075476 555870931 /nfs/dbraw/zinc/87/09/31/555870931.db2.gz WDIFNYUMRKLBQB-UHFFFAOYSA-N 1 0 469.851 5.512 40 0 JKABRO CCOc1cc(C[NH2+]C(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccccc1F ZINC000022076274 555871181 /nfs/dbraw/zinc/87/11/81/555871181.db2.gz DDCUNEXSIAINAK-UHFFFAOYSA-N 1 0 466.435 6.870 40 0 JKABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1cccnc1 ZINC000022076908 555871625 /nfs/dbraw/zinc/87/16/25/555871625.db2.gz DCGJYBYOYNATAK-GWKODMSMSA-N 1 0 485.466 6.126 40 0 JKABRO COc1cc(C[NH2+]Cc2ccc(C)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000022076692 555871669 /nfs/dbraw/zinc/87/16/69/555871669.db2.gz WLTRQDUIYBTBRY-UHFFFAOYSA-N 1 0 460.799 6.288 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022076704 555871694 /nfs/dbraw/zinc/87/16/94/555871694.db2.gz CFRRWVXRLYFDPG-UHFFFAOYSA-N 1 0 474.826 6.678 40 0 JKABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000022108791 555875489 /nfs/dbraw/zinc/87/54/89/555875489.db2.gz GOPDECNXHRPXNZ-UHFFFAOYSA-N 1 0 496.036 5.175 40 0 JKABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1Cl ZINC000022108797 555875562 /nfs/dbraw/zinc/87/55/62/555875562.db2.gz GRONWLTVAXBEQW-UHFFFAOYSA-N 1 0 496.036 5.175 40 0 JKABRO COc1cccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OCc1ccc(Cl)cc1 ZINC000022108810 555875576 /nfs/dbraw/zinc/87/55/76/555875576.db2.gz ZODFJLKOGXXFEU-UHFFFAOYSA-N 1 0 496.036 5.175 40 0 JKABRO Clc1ccc(-c2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)o2)c(Cl)c1 ZINC000022108443 555875590 /nfs/dbraw/zinc/87/55/90/555875590.db2.gz OMNPZHTUDLZBOO-UHFFFAOYSA-N 1 0 460.390 5.501 40 0 JKABRO Clc1ccc(COc2cccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)c2)cc1 ZINC000022108905 555875812 /nfs/dbraw/zinc/87/58/12/555875812.db2.gz SMTSRCSGDNWBFH-UHFFFAOYSA-N 1 0 466.010 5.167 40 0 JKABRO Fc1ccccc1COc1ccc2ccccc2c1C[NH2+]CCCSc1nnnn1-c1ccccc1 ZINC000022109019 555875881 /nfs/dbraw/zinc/87/58/81/555875881.db2.gz UFWSXFNUUGSENU-UHFFFAOYSA-N 1 0 499.615 5.806 40 0 JKABRO Cn1nnnc1SCCC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000022109355 555876171 /nfs/dbraw/zinc/87/61/71/555876171.db2.gz DIVQCRSVYPKAGY-UHFFFAOYSA-N 1 0 472.829 5.021 40 0 JKABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1 ZINC000022535908 555933324 /nfs/dbraw/zinc/93/33/24/555933324.db2.gz QYNQYIYUIVIZJR-UHFFFAOYSA-N 1 0 453.995 5.713 40 0 JKABRO O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022576666 555939036 /nfs/dbraw/zinc/93/90/36/555939036.db2.gz RQCSPOVIIYXSAO-NTUHNPAUSA-N 1 0 466.412 5.968 40 0 JKABRO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cccc2ccccc21 ZINC000022717697 555948019 /nfs/dbraw/zinc/94/80/19/555948019.db2.gz WSQILFZCSOLSHJ-UHFFFAOYSA-N 1 0 480.637 5.289 40 0 JKABRO CCCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1cccc(I)c1 ZINC000015770078 555988279 /nfs/dbraw/zinc/98/82/79/555988279.db2.gz KACXEMACYQLVBB-UHFFFAOYSA-N 1 0 490.408 7.380 40 0 JKABRO CC[NH+]1CCN([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccc(SC)cc2)CC1 ZINC000023292173 556038307 /nfs/dbraw/zinc/03/83/07/556038307.db2.gz WBNNTKAOTHVGAZ-VWLOTQADSA-N 1 0 479.715 6.066 40 0 JKABRO CCc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@@H]2CCC[N@H+]2CC)cc1 ZINC000012635599 556094334 /nfs/dbraw/zinc/09/43/34/556094334.db2.gz CCCVGCQWKWBAMQ-VWLOTQADSA-N 1 0 476.690 5.391 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000012635696 556094731 /nfs/dbraw/zinc/09/47/31/556094731.db2.gz XYVQEATUUZJMBO-SQJMNOBHSA-N 1 0 476.690 5.067 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012645887 556097761 /nfs/dbraw/zinc/09/77/61/556097761.db2.gz MXRGFQWRAXKAQT-UHFFFAOYSA-N 1 0 455.002 5.256 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012703893 556103151 /nfs/dbraw/zinc/10/31/51/556103151.db2.gz XKKBZOLXPZNEAN-UHFFFAOYSA-N 1 0 469.029 5.564 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012704587 556103232 /nfs/dbraw/zinc/10/32/32/556103232.db2.gz WMBHWRMPWZEECE-UHFFFAOYSA-N 1 0 469.029 5.564 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012704565 556103295 /nfs/dbraw/zinc/10/32/95/556103295.db2.gz RGKVJJWBAQJAKQ-UHFFFAOYSA-N 1 0 455.002 5.174 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012704991 556103510 /nfs/dbraw/zinc/10/35/10/556103510.db2.gz XHSJTRRMOHNECT-UHFFFAOYSA-N 1 0 469.029 5.564 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012705990 556103601 /nfs/dbraw/zinc/10/36/01/556103601.db2.gz QUCRZSOHIGGMFT-UHFFFAOYSA-N 1 0 469.029 5.564 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012704950 556103611 /nfs/dbraw/zinc/10/36/11/556103611.db2.gz MILYZEHBOILYBF-UHFFFAOYSA-N 1 0 455.002 5.174 40 0 JKABRO C[NH2+]CCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000016189380 556128289 /nfs/dbraw/zinc/12/82/89/556128289.db2.gz RQRQDEKMIPJGOH-UHFFFAOYSA-N 1 0 462.215 5.043 40 0 JKABRO Cc1ccc([C@@H]2[C@H](c3ccccc3)[NH2+][C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000016292216 556133656 /nfs/dbraw/zinc/13/36/56/556133656.db2.gz YCPLRWIUWVTTQW-WKNISULPSA-N 1 0 463.624 8.131 40 0 JKABRO Clc1ccc([C@@H]2[C@@H](c3ccccc3)[NH2+][C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000016478151 556140011 /nfs/dbraw/zinc/14/00/11/556140011.db2.gz RWHGNXSPUOHXDW-SLGZMBILSA-N 1 0 484.042 8.476 40 0 JKABRO C[C@@H]([NH2+]Cc1cc(Cl)cc(Cl)c1OCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000016576134 556144940 /nfs/dbraw/zinc/14/49/40/556144940.db2.gz QMOCOBNTALFMEO-KRGUIMPISA-N 1 0 478.891 7.920 40 0 JKABRO COc1c(Br)cc(Br)cc1C[NH2+][C@H](C)C12CC3CC(CC(C3)C1)C2 ZINC000016576133 556144974 /nfs/dbraw/zinc/14/49/74/556144974.db2.gz IHEWDKUVBTVAGO-JSFDKUKPSA-N 1 0 457.250 5.915 40 0 JKABRO C[C@@H]([NH2+]Cc1cc(Br)ccc1OCc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000016576141 556145163 /nfs/dbraw/zinc/14/51/63/556145163.db2.gz NZRCRZQVQMIXAF-GWKODMSMSA-N 1 0 472.442 6.862 40 0 JKABRO COc1cccc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)c1OCc1ccc(Cl)cc1Cl ZINC000016576209 556145184 /nfs/dbraw/zinc/14/51/84/556145184.db2.gz GIICRQZRTRDAJJ-IHAPDJFTSA-N 1 0 474.472 7.276 40 0 JKABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1c(F)cccc1Cl ZINC000016576167 556145213 /nfs/dbraw/zinc/14/52/13/556145213.db2.gz IRVDHINTROKDER-SNWHFVAUSA-N 1 0 458.017 6.761 40 0 JKABRO COc1cccc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)c1OCc1ccc(Cl)cc1Cl ZINC000016576207 556145221 /nfs/dbraw/zinc/14/52/21/556145221.db2.gz GIICRQZRTRDAJJ-AWYKWWOESA-N 1 0 474.472 7.276 40 0 JKABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1Cl ZINC000016576178 556145263 /nfs/dbraw/zinc/14/52/63/556145263.db2.gz SQOMSXWMGMCWAL-SNWHFVAUSA-N 1 0 474.472 7.276 40 0 JKABRO CCOc1cc(C[NH2+]C(C)(C)CC(C)(C)C)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000016688170 556151780 /nfs/dbraw/zinc/15/17/80/556151780.db2.gz ZBDQLWAVZXVMSS-UHFFFAOYSA-N 1 0 491.470 6.170 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccncc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688591 556152361 /nfs/dbraw/zinc/15/23/61/556152361.db2.gz ILSVGYUMRIYMNB-UHFFFAOYSA-N 1 0 451.781 6.309 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1 ZINC000016688602 556152372 /nfs/dbraw/zinc/15/23/72/556152372.db2.gz CRIGWBYIGMURAA-FRYXCQQQSA-N 1 0 498.505 7.121 40 0 JKABRO CCOc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000016688655 556152404 /nfs/dbraw/zinc/15/24/04/556152404.db2.gz PWQICZNNSWPNRC-QFIPXVFZSA-N 1 0 490.825 5.903 40 0 JKABRO CC[C@@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000012959256 556162615 /nfs/dbraw/zinc/16/26/15/556162615.db2.gz TXVNNFDXQZFMBQ-NQRRZUHGSA-N 1 0 464.993 5.915 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](CC)c3nnnn3Cc3ccccc3)C3CCCCC3)cc2c1 ZINC000013063692 556260716 /nfs/dbraw/zinc/26/07/16/556260716.db2.gz VUZPUDQKEKRHDK-MHZLTWQESA-N 1 0 484.648 5.411 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063837 556261070 /nfs/dbraw/zinc/26/10/70/556261070.db2.gz YANHFWHGEKOUJV-VWLOTQADSA-N 1 0 462.642 5.614 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063942 556261221 /nfs/dbraw/zinc/26/12/21/556261221.db2.gz GNRDNNGCLWBTJR-SANMLTNESA-N 1 0 488.611 5.296 40 0 JKABRO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063975 556261377 /nfs/dbraw/zinc/26/13/77/556261377.db2.gz VQIXMRAHPDLSRR-HHHXNRCGSA-N 1 0 484.648 5.352 40 0 JKABRO CC(C)(C)C1CCC(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000026781427 556262392 /nfs/dbraw/zinc/26/23/92/556262392.db2.gz ZCLCFQGKMMOAAQ-QBYNGQAISA-N 1 0 464.694 5.376 40 0 JKABRO Cc1cc(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc(C)c1Cl ZINC000026781409 556262556 /nfs/dbraw/zinc/26/25/56/556262556.db2.gz SNFWKNCDNJHFQI-RUZDIDTESA-N 1 0 465.037 5.104 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064799 556262725 /nfs/dbraw/zinc/26/27/25/556262725.db2.gz XKOLODUXEZJPJJ-DEOSSOPVSA-N 1 0 464.658 5.563 40 0 JKABRO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064988 556263201 /nfs/dbraw/zinc/26/32/01/556263201.db2.gz CIXWMXNCOWTEDL-MUUNZHRXSA-N 1 0 498.675 5.660 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064880 556263228 /nfs/dbraw/zinc/26/32/28/556263228.db2.gz PFCNMRYRXSBQAG-HHHXNRCGSA-N 1 0 484.648 5.466 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065051 556263374 /nfs/dbraw/zinc/26/33/74/556263374.db2.gz YODHOQPRVWSUNX-VWLOTQADSA-N 1 0 476.669 5.923 40 0 JKABRO Brc1ccc2c(c1)c(-c1ccccc1)nn2CCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000028048313 556313949 /nfs/dbraw/zinc/31/39/49/556313949.db2.gz TUYGRMHYWJLKHK-UHFFFAOYSA-N 1 0 489.461 6.068 40 0 JKABRO CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3cccs3)[NH+]3CCCCCC3)no2)cc1 ZINC000028296171 556330509 /nfs/dbraw/zinc/33/05/09/556330509.db2.gz YVQWUMPQSORRIW-HSZRJFAPSA-N 1 0 467.635 5.785 40 0 JKABRO CCOc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)[NH+]2CCCCC2)cc1 ZINC000028296072 556330558 /nfs/dbraw/zinc/33/05/58/556330558.db2.gz WEGJRDMRYLTXBF-QHCPKHFHSA-N 1 0 498.421 5.460 40 0 JKABRO CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3cccs3)[NH+]3CCCCCC3)no2)cc1 ZINC000028296173 556330586 /nfs/dbraw/zinc/33/05/86/556330586.db2.gz YVQWUMPQSORRIW-QHCPKHFHSA-N 1 0 467.635 5.785 40 0 JKABRO O=C1C2[C@H](c3ccccc3)N(CN3[C@H](c4ccccc4)C1[C@H]3c1ccccc1)[C@@H]2c1ccccc1 ZINC000019300839 556339477 /nfs/dbraw/zinc/33/94/77/556339477.db2.gz GQEOESVBSCGECK-BABNNPPLSA-N 1 0 456.589 6.355 40 0 JKABRO CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1CC1=NCCc2cc(OC)c(OC)cc21 ZINC000252079223 560040808 /nfs/dbraw/zinc/04/08/08/560040808.db2.gz FBRKYRSUSJWLHH-JYMRHQFYSA-N 1 0 478.633 5.102 40 0 biogenic,in-vitro JKABRO O[C@H]1CC[C@@H](Cc2cc(COc3ccccc3)on2)O[C@@H]1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000077262347 560046702 /nfs/dbraw/zinc/04/67/02/560046702.db2.gz ISEDFUHZFBZBAU-LHGWWSMPSA-N 1 0 498.623 5.407 40 0 biogenic,in-vitro JKABRO CC(=O)N1CCC([NH2+]C[C@@H]2C=C(C)[C@H](Cc3nc4cc(Cl)ccc4[nH]3)C[C@H]2C(C)C)CC1 ZINC000072321030 560077725 /nfs/dbraw/zinc/07/77/25/560077725.db2.gz ADKPPKMMTWBWTB-JTAQYXEDSA-N 1 0 457.062 5.214 40 0 biogenic,in-vitro JKABRO CC1=C[C@@H](C[NH2+]Cc2ccncc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 ZINC000035442684 560079711 /nfs/dbraw/zinc/07/97/11/560079711.db2.gz XRBMWRUUIICHDK-GNKBHMEESA-N 1 0 459.638 5.385 40 0 biogenic,in-vitro JKABRO CC(C)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3c2cc(-c3cccs3)nn2C)cc1 ZINC000008635303 560210129 /nfs/dbraw/zinc/21/01/29/560210129.db2.gz OGKSEXUMRQAHGZ-NNWRFLSQSA-N 1 0 464.635 5.699 40 0 biogenic,in-vitro JKABRO O=C1Nc2ccccc2[C@H](c2ccccc2)N1C1CC[NH+](Cc2cccc(OC(F)(F)F)c2)CC1 ZINC000001554383 562921363 /nfs/dbraw/zinc/92/13/63/562921363.db2.gz IJUMFEAYOMCXAQ-VWLOTQADSA-N 1 0 481.518 6.187 40 0 in-man JKABRO C[C@@H](CNc1nc(Nc2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1)[NH+](C)C ZINC000008648968 562948532 /nfs/dbraw/zinc/94/85/32/562948532.db2.gz FCIRGSSWYMPRJB-QMMMGPOBSA-N 1 0 458.608 5.111 40 0 JKABRO CCCCCC[NH+](CCCCCC)C[C@@H](O)c1cc(-c2ccccc2)nc2cc(Cl)ccc21 ZINC000008614499 569592138 /nfs/dbraw/zinc/59/21/38/569592138.db2.gz PLZLIONALBGTMH-GDLZYMKVSA-N 1 0 467.097 8.051 40 0 JKABRO CCCC[NH+](CCCC)CC[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000008649019 569592554 /nfs/dbraw/zinc/59/25/54/569592554.db2.gz VEMLETFDIKOZAV-GOSISDBHSA-N 1 0 450.467 6.598 40 0 JKABRO C[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C=C12 ZINC000063896870 569615958 /nfs/dbraw/zinc/61/59/58/569615958.db2.gz VLZRPLWEPPNQPC-UMKKHXKWSA-N 1 0 462.556 5.142 40 0 JKABRO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)[NH2+][C@H](C)C13CC4CC(CC(C4)C1)C3)C[C@H](C)CC2 ZINC000034805240 569661249 /nfs/dbraw/zinc/66/12/49/569661249.db2.gz JFEMLVUKXMCDEG-JXGJOBRASA-N 1 0 472.695 5.571 40 0 JKABRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1 ZINC000035086406 569674563 /nfs/dbraw/zinc/67/45/63/569674563.db2.gz GEWQQHCRWKGZAE-UHFFFAOYSA-N 1 0 489.428 5.132 40 0 JKABRO CC[C@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)[N@H+](C)Cc1ccccc1 ZINC000065734601 569676504 /nfs/dbraw/zinc/67/65/04/569676504.db2.gz FTABTAJMFUXTFE-NDEPHWFRSA-N 1 0 463.574 5.307 40 0 in-vitro JKABRO COc1ccc([C@@H]2[C@H](c3ccccc3)[NH2+][C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000035188533 569677715 /nfs/dbraw/zinc/67/77/15/569677715.db2.gz CJXWPNYKOJPDKE-OUYGKKDFSA-N 1 0 479.623 7.831 40 0 JKABRO O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000035818662 569712639 /nfs/dbraw/zinc/71/26/39/569712639.db2.gz VHFYPCAWFMUHHF-UHFFFAOYSA-N 1 0 466.547 6.090 40 0 JKABRO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C\C[NH+]1CCCCC1 ZINC000095566645 569727813 /nfs/dbraw/zinc/72/78/13/569727813.db2.gz LVXJQMNHJWSHET-WAYWQWQTSA-N 1 0 469.948 5.155 40 0 investigational JKABRO COc1ccc2c(c1)[C@@H](C(=O)N(c1ccc(C[NH+](C)C)cc1)c1ccc(C(C)C)cc1)CCC2 ZINC000095862902 569729301 /nfs/dbraw/zinc/72/93/01/569729301.db2.gz GBIKTOXEKBODCF-NDEPHWFRSA-N 1 0 456.630 6.665 40 0 JKABRO O=S(=O)(Cc1ccccc1)N1CCC[C@@]2(CCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)C1 ZINC000096214613 569738359 /nfs/dbraw/zinc/73/83/59/569738359.db2.gz WHTGPUVNEWDLOY-NDEPHWFRSA-N 1 0 460.643 5.314 40 0 JKABRO Cc1ccc([C@@H]([C@H](O)C(=O)c2c[nH]c3ccccc32)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000101014352 569779232 /nfs/dbraw/zinc/77/92/32/569779232.db2.gz AKCCJWJZPSTSQM-XCZPVHLTSA-N 1 0 474.004 5.237 40 0 JKABRO Cc1ccc([C@H]([C@H](O)C(=O)c2c[nH]c3ccccc32)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000101014355 569779254 /nfs/dbraw/zinc/77/92/54/569779254.db2.gz AKCCJWJZPSTSQM-IAPPQJPRSA-N 1 0 474.004 5.237 40 0 JKABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000038831338 569808614 /nfs/dbraw/zinc/80/86/14/569808614.db2.gz LADFBIUKYAHMJS-UHFFFAOYSA-N 1 0 460.449 5.118 40 0 JKABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000038831328 569808634 /nfs/dbraw/zinc/80/86/34/569808634.db2.gz MMQRRYVSQZDWAL-UHFFFAOYSA-N 1 0 474.476 5.508 40 0 JKABRO O=C([C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2Cl)C1)N(Cc1ccccc1)Cc1ccccc1 ZINC000038833087 569808712 /nfs/dbraw/zinc/80/87/12/569808712.db2.gz QPGJOYLWAAGLFD-DEOSSOPVSA-N 1 0 467.440 6.434 40 0 JKABRO Cc1ccc(C[NH+]2CCC(C(=O)NCCSCc3c(Cl)cccc3Cl)CC2)cc1 ZINC000039752363 569811323 /nfs/dbraw/zinc/81/13/23/569811323.db2.gz WVPVHOGWUWHSGF-UHFFFAOYSA-N 1 0 451.463 5.563 40 0 JKABRO O=C(NCCSCc1c(Cl)cccc1Cl)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039741480 569811155 /nfs/dbraw/zinc/81/11/55/569811155.db2.gz KPJKNRKGPBAHGA-UHFFFAOYSA-N 1 0 471.881 5.908 40 0 JKABRO O=C(NCCSCc1c(F)cccc1Cl)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039755500 569811353 /nfs/dbraw/zinc/81/13/53/569811353.db2.gz NPEZSASCDJAPHY-UHFFFAOYSA-N 1 0 455.426 5.394 40 0 JKABRO CCOC(=O)c1c(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)sc2c1CCCC2 ZINC000039755863 569811382 /nfs/dbraw/zinc/81/13/82/569811382.db2.gz OFXINLWXZKJPAK-UHFFFAOYSA-N 1 0 461.027 5.308 40 0 JKABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)CC1 ZINC000039759846 569811505 /nfs/dbraw/zinc/81/15/05/569811505.db2.gz DOTPPTHBEFZBKC-JOCHJYFZSA-N 1 0 455.602 5.337 40 0 JKABRO O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039762144 569811603 /nfs/dbraw/zinc/81/16/03/569811603.db2.gz OOQZSVQDHUOVGE-UHFFFAOYSA-N 1 0 461.993 5.121 40 0 JKABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)CC1 ZINC000039768077 569811755 /nfs/dbraw/zinc/81/17/55/569811755.db2.gz MESRTZVEKHPALW-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO Cc1cccc(C[NH+]2CCC(C(=O)NCCSCc3c(Cl)cccc3Cl)CC2)c1 ZINC000039772924 569811866 /nfs/dbraw/zinc/81/18/66/569811866.db2.gz IIIKGNMWDZGGBS-UHFFFAOYSA-N 1 0 451.463 5.563 40 0 JKABRO C[C@H](NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(F)cc2)CC1)c1ccccc1 ZINC000039773556 569812023 /nfs/dbraw/zinc/81/20/23/569812023.db2.gz QQNMVEIHNNQTED-FQEVSTJZSA-N 1 0 459.565 5.167 40 0 JKABRO C[NH+]1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)CC1 ZINC000108131873 569858812 /nfs/dbraw/zinc/85/88/12/569858812.db2.gz RRNIEZINWIVQEM-ZRDIBKRKSA-N 1 0 456.373 5.657 40 0 JKABRO CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6(CC[C@@H](C)C[NH2+]6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000118913830 569862901 /nfs/dbraw/zinc/86/29/01/569862901.db2.gz MCQNPWNREVNWDQ-YYHZQSLSSA-N 1 0 455.683 5.858 40 0 in-vitro JKABRO CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)C[NH2+]6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000118913829 569862913 /nfs/dbraw/zinc/86/29/13/569862913.db2.gz MCQNPWNREVNWDQ-OPPAYCFWSA-N 1 0 455.683 5.858 40 0 in-vitro JKABRO CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6(CC[C@H](C)C[NH2+]6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000118913831 569862923 /nfs/dbraw/zinc/86/29/23/569862923.db2.gz MCQNPWNREVNWDQ-ULKSHFQUSA-N 1 0 455.683 5.858 40 0 in-vitro JKABRO CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC[NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918208 569863308 /nfs/dbraw/zinc/86/33/08/569863308.db2.gz ZMZSWQGXOQDHQU-BNVPGGGZSA-N 1 0 469.710 6.188 40 0 JKABRO CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC[NH+]5C[C@H](C)C[C@@H](C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918231 569863340 /nfs/dbraw/zinc/86/33/40/569863340.db2.gz LLKWFOGYGSHBRH-KJLOXJSYSA-N 1 0 497.764 6.680 40 0 JKABRO C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](OC(=O)CC[N@@H+]5CCCC(C)(C)C5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000118918726 569863438 /nfs/dbraw/zinc/86/34/38/569863438.db2.gz ZRQKIWOCYULNCN-RBFPJYLRSA-N 1 0 455.683 5.942 40 0 JKABRO Cc1ccc[n+]([C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1 ZINC000118926010 569863754 /nfs/dbraw/zinc/86/37/54/569863754.db2.gz WUUGVSCLGPFUAG-WUQYGKSGSA-N 1 0 462.786 8.865 40 0 JKABRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H]([n+]5cccc6ccccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118926269 569863771 /nfs/dbraw/zinc/86/37/71/569863771.db2.gz ZYKOTEKOORQIEQ-ITCYYOAUSA-N 1 0 498.819 9.710 40 0 JKABRO CC[C@@H](C(C)C)[C@H]1[NH2+][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 569863807 /nfs/dbraw/zinc/86/38/07/569863807.db2.gz BXMZOUIVFSMSKZ-IDSCZSFZSA-N 1 0 469.754 7.156 40 0 JKABRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]([NH2+]Cc4ccccc4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C ZINC000118936229 569864149 /nfs/dbraw/zinc/86/41/49/569864149.db2.gz ALSFRXSQNURIJU-LKGDOXFLSA-N 1 0 475.805 8.876 40 0 JKABRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]([NH2+]Cc4ccccc4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C ZINC000118936230 569864150 /nfs/dbraw/zinc/86/41/50/569864150.db2.gz ALSFRXSQNURIJU-WKZLIWQASA-N 1 0 475.805 8.876 40 0 JKABRO C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(C[N@@H+]2CCC[C@@H](C)C2)cc1)c1ccccc1 ZINC000216220965 569877853 /nfs/dbraw/zinc/87/78/53/569877853.db2.gz SUAYVLNUIQOSDK-FGZHOGPDSA-N 1 0 455.602 5.662 40 0 JKABRO Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@@H](C)C4)cc3)cc2)c1 ZINC000216269548 569878048 /nfs/dbraw/zinc/87/80/48/569878048.db2.gz HOFXAVFGONYDTR-OAQYLSRUSA-N 1 0 491.657 5.588 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@@H](C)C4)cc3)cc2)cc1 ZINC000216293971 569878174 /nfs/dbraw/zinc/87/81/74/569878174.db2.gz GWUQPOQAJUHJCM-OAQYLSRUSA-N 1 0 477.630 5.280 40 0 JKABRO Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@H](C)C4)cc3)cc2)c1 ZINC000216328835 569878306 /nfs/dbraw/zinc/87/83/06/569878306.db2.gz VTEBBOHXDUSCRL-NRFANRHFSA-N 1 0 477.630 5.280 40 0 JKABRO COC(=O)c1cn(C(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)c2ccccc12 ZINC000222629224 569887309 /nfs/dbraw/zinc/88/73/09/569887309.db2.gz ZJWFYDDKAWLOPJ-UHFFFAOYSA-N 1 0 466.581 5.571 40 0 JKABRO C[C@H](NC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2 ZINC000222721873 569889522 /nfs/dbraw/zinc/88/95/22/569889522.db2.gz UFLYWVYYQWCGBI-QFIPXVFZSA-N 1 0 470.613 5.404 40 0 JKABRO CC[C@H](NC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCCC2 ZINC000223110917 569899685 /nfs/dbraw/zinc/89/96/85/569899685.db2.gz YQBDYYNXLVKGLJ-YTTGMZPUSA-N 1 0 480.696 6.901 40 0 JKABRO CC[C@@H](NC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCCC2 ZINC000223110867 569899694 /nfs/dbraw/zinc/89/96/94/569899694.db2.gz YQBDYYNXLVKGLJ-JGCGQSQUSA-N 1 0 480.696 6.901 40 0 JKABRO Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1 ZINC000223220975 569903951 /nfs/dbraw/zinc/90/39/51/569903951.db2.gz SKSWRFOVHKEKQO-PKTZIBPZSA-N 1 0 452.649 5.058 40 0 JKABRO C[C@H](NC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCC2 ZINC000223231739 569904306 /nfs/dbraw/zinc/90/43/06/569904306.db2.gz OOOGWNYHUCRRCU-QHCPKHFHSA-N 1 0 452.642 6.121 40 0 JKABRO COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)c1 ZINC000223233394 569904412 /nfs/dbraw/zinc/90/44/12/569904412.db2.gz FWMTYCCTQSGCEA-JOCHJYFZSA-N 1 0 472.629 5.650 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000223241065 569904624 /nfs/dbraw/zinc/90/46/24/569904624.db2.gz BJCYADAYLONDLE-YADHBBJMSA-N 1 0 473.067 5.403 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000223242288 569904702 /nfs/dbraw/zinc/90/47/02/569904702.db2.gz UEHGOOWIQCLFPR-FGZHOGPDSA-N 1 0 485.451 5.028 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000223242231 569904715 /nfs/dbraw/zinc/90/47/15/569904715.db2.gz UEHGOOWIQCLFPR-FCHUYYIVSA-N 1 0 485.451 5.028 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000223243902 569904743 /nfs/dbraw/zinc/90/47/43/569904743.db2.gz WRUWRLXXXFDDLK-VXKWHMMOSA-N 1 0 475.445 5.573 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000223243753 569904763 /nfs/dbraw/zinc/90/47/63/569904763.db2.gz MXANDNWHLVPBLJ-FCHUYYIVSA-N 1 0 475.445 5.573 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000223244279 569904764 /nfs/dbraw/zinc/90/47/64/569904764.db2.gz QZVVAAMJURMXKC-FCHUYYIVSA-N 1 0 475.445 5.573 40 0 JKABRO Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1Cl ZINC000223246840 569904828 /nfs/dbraw/zinc/90/48/28/569904828.db2.gz DEUKTWFRUWDOBV-DHIUTWEWSA-N 1 0 455.027 5.228 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000223282649 569906016 /nfs/dbraw/zinc/90/60/16/569906016.db2.gz GFKJSOXOYPNAJE-SFTDATJTSA-N 1 0 459.040 5.013 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000223285443 569906107 /nfs/dbraw/zinc/90/61/07/569906107.db2.gz GXHKIEVOAJHTIY-RTWAWAEBSA-N 1 0 461.418 5.183 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000223285243 569906136 /nfs/dbraw/zinc/90/61/36/569906136.db2.gz URNYESCIVCZACY-LEWJYISDSA-N 1 0 461.418 5.183 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000223285748 569906170 /nfs/dbraw/zinc/90/61/70/569906170.db2.gz XWGXTEUUKOQGES-LEWJYISDSA-N 1 0 461.418 5.183 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000223285632 569906219 /nfs/dbraw/zinc/90/62/19/569906219.db2.gz XWGXTEUUKOQGES-SFTDATJTSA-N 1 0 461.418 5.183 40 0 JKABRO CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000223720985 569921094 /nfs/dbraw/zinc/92/10/94/569921094.db2.gz QDYQIPMMXSRLKR-UHFFFAOYSA-N 1 0 484.684 6.248 40 0 JKABRO Cc1cc(C)cc(OCCNC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)c1 ZINC000224097947 569933082 /nfs/dbraw/zinc/93/30/82/569933082.db2.gz GQJXYGDNWBYLKH-UHFFFAOYSA-N 1 0 456.630 5.567 40 0 JKABRO S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(Br)cc1 ZINC000224487192 569945993 /nfs/dbraw/zinc/94/59/93/569945993.db2.gz KSICQGOIGYKOSX-FCHUYYIVSA-N 1 0 476.403 5.207 40 0 JKABRO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(Br)cc1 ZINC000224487343 569946002 /nfs/dbraw/zinc/94/60/02/569946002.db2.gz KSICQGOIGYKOSX-YADHBBJMSA-N 1 0 476.403 5.207 40 0 JKABRO S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(Oc2ccccc2)cc1 ZINC000224629082 569951457 /nfs/dbraw/zinc/95/14/57/569951457.db2.gz OUGSVUGEZNZFGC-WUFINQPMSA-N 1 0 489.604 6.237 40 0 JKABRO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(Oc2ccccc2)cc1 ZINC000224629125 569951463 /nfs/dbraw/zinc/95/14/63/569951463.db2.gz OUGSVUGEZNZFGC-VSGBNLITSA-N 1 0 489.604 6.237 40 0 JKABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(OCCSc2ccccc2)cc1 ZINC000224680712 569953422 /nfs/dbraw/zinc/95/34/22/569953422.db2.gz GJPHWUJXCARNJA-UHFFFAOYSA-N 1 0 460.643 5.774 40 0 JKABRO CC(C)(C)c1ccc(OCC(=O)NCc2ccccc2C[NH+]2CCCC2)c(Br)c1 ZINC000224782008 569957326 /nfs/dbraw/zinc/95/73/26/569957326.db2.gz PVEOPVKVTLFJKJ-UHFFFAOYSA-N 1 0 459.428 5.038 40 0 JKABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)cc2C)cc1 ZINC000224826551 569959370 /nfs/dbraw/zinc/95/93/70/569959370.db2.gz WXGZWWRZFDKRJB-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 ZINC000224839763 569959817 /nfs/dbraw/zinc/95/98/17/569959817.db2.gz PGRXUHUXUVZREK-UHFFFAOYSA-N 1 0 474.476 5.508 40 0 JKABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000224839826 569959860 /nfs/dbraw/zinc/95/98/60/569959860.db2.gz CNTSEEAKJGNHOK-UHFFFAOYSA-N 1 0 474.476 5.508 40 0 JKABRO O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000224970336 569966058 /nfs/dbraw/zinc/96/60/58/569966058.db2.gz GOWAKOUJQWXYQB-UHFFFAOYSA-N 1 0 467.657 6.384 40 0 JKABRO CCn1c2ccc(NC(=O)c3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)cc3)cc2sc1=O ZINC000225113641 569975684 /nfs/dbraw/zinc/97/56/84/569975684.db2.gz OJUHAGZDUWMZHE-UHFFFAOYSA-N 1 0 485.653 5.790 40 0 JKABRO CC(C)n1c2ccc(NC(=O)c3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)cc3)cc2sc1=O ZINC000225168861 569979693 /nfs/dbraw/zinc/97/96/93/569979693.db2.gz XWONYFGFASVSSF-UHFFFAOYSA-N 1 0 499.680 6.351 40 0 JKABRO CCCCc1ccc(NC(=S)NC2CC[NH+](Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000225227986 569984126 /nfs/dbraw/zinc/98/41/26/569984126.db2.gz SWCCWQHNUFMXAB-UHFFFAOYSA-N 1 0 471.667 5.006 40 0 JKABRO Cc1ccc2[nH+]c(C)cc(NCCNC(=S)Nc3nc(C)cc(Nc4ccc(F)cc4)n3)c2c1 ZINC000225228452 569984172 /nfs/dbraw/zinc/98/41/72/569984172.db2.gz CSADHHHLMOHKSV-UHFFFAOYSA-N 1 0 475.597 5.231 40 0 JKABRO COC(=O)c1cc2cc(NC(=S)NCCNc3cc(C)[nH+]c4ccc(C)cc34)ccc2s1 ZINC000225231349 569984478 /nfs/dbraw/zinc/98/44/78/569984478.db2.gz YYBVDGBUARUINQ-UHFFFAOYSA-N 1 0 464.616 5.251 40 0 JKABRO C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)C1 ZINC000225523696 570002252 /nfs/dbraw/zinc/00/22/52/570002252.db2.gz SGJOGBCVJZUUCQ-NRFANRHFSA-N 1 0 455.042 6.291 40 0 JKABRO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)C1 ZINC000225523293 570002268 /nfs/dbraw/zinc/00/22/68/570002268.db2.gz BHKKDQPDGOGVNS-SFTDATJTSA-N 1 0 455.042 6.147 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCC2)cc1 ZINC000225526751 570002611 /nfs/dbraw/zinc/00/26/11/570002611.db2.gz GBOBIXZFTZCLCI-OAQYLSRUSA-N 1 0 455.042 6.434 40 0 JKABRO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCC3)cc2)C1 ZINC000225526322 570002622 /nfs/dbraw/zinc/00/26/22/570002622.db2.gz XXJFEKODPGSQIF-SFTDATJTSA-N 1 0 455.042 6.147 40 0 JKABRO O=C(Nc1ccc(OCC[NH+]2CCCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCC1 ZINC000225529265 570002873 /nfs/dbraw/zinc/00/28/73/570002873.db2.gz FXGPYDHIGHWOHL-UHFFFAOYSA-N 1 0 475.460 6.699 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1 ZINC000225529134 570002902 /nfs/dbraw/zinc/00/29/02/570002902.db2.gz QDSZZDMGYLNMRY-IBGZPJMESA-N 1 0 475.460 6.697 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[N@H+]4C[C@H](C)C[C@H](C)C4)cc3)CCCC2)cc1 ZINC000225531643 570003088 /nfs/dbraw/zinc/00/30/88/570003088.db2.gz IVPITHKKJCVEOV-SZPZYZBQSA-N 1 0 450.623 5.502 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[N@@H+]4CCCC[C@@H]4C)cc3)CCCC2)cc1 ZINC000225532100 570003165 /nfs/dbraw/zinc/00/31/65/570003165.db2.gz OYUGIAVWZQWPBR-QFIPXVFZSA-N 1 0 450.623 5.789 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCC(C)CC4)cc3)CCCC2)cc1 ZINC000225532011 570003205 /nfs/dbraw/zinc/00/32/05/570003205.db2.gz CSOBTABUUDWNFJ-UHFFFAOYSA-N 1 0 450.623 5.647 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1 ZINC000225550910 570004939 /nfs/dbraw/zinc/00/49/39/570004939.db2.gz OAJNITMLEYVVNM-OAQYLSRUSA-N 1 0 455.042 6.434 40 0 JKABRO O=C(Nc1ccc(OCC[NH+]2CCCCCC2)cc1)C1(c2ccc(Cl)cc2)CCCCC1 ZINC000225551074 570004957 /nfs/dbraw/zinc/00/49/57/570004957.db2.gz WXTRYWBLDNRHBF-UHFFFAOYSA-N 1 0 455.042 6.435 40 0 JKABRO C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C1 ZINC000225551387 570005095 /nfs/dbraw/zinc/00/50/95/570005095.db2.gz ZUQHLWFFGATMPJ-QFIPXVFZSA-N 1 0 469.069 6.681 40 0 JKABRO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)C1 ZINC000225553914 570005271 /nfs/dbraw/zinc/00/52/71/570005271.db2.gz NHTUEJMHOJUKMZ-SZPZYZBQSA-N 1 0 469.069 6.537 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1 ZINC000225554386 570005314 /nfs/dbraw/zinc/00/53/14/570005314.db2.gz UWVRVGUBGAXHLU-QFIPXVFZSA-N 1 0 469.069 6.824 40 0 JKABRO CC[NH+](CC)CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1 ZINC000225556635 570005483 /nfs/dbraw/zinc/00/54/83/570005483.db2.gz DWVOIPLVSWYCBX-UHFFFAOYSA-N 1 0 477.476 6.945 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[N@H+]4C[C@H](C)C[C@H](C)C4)cc3)CCCCC2)cc1 ZINC000225559043 570005697 /nfs/dbraw/zinc/00/56/97/570005697.db2.gz RHTGYTCCGBCPCA-ZRZAMGCNSA-N 1 0 464.650 5.893 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCCCCC4)cc3)CCCCC2)cc1 ZINC000225559509 570005753 /nfs/dbraw/zinc/00/57/53/570005753.db2.gz JDMWEYCYMLJOEZ-UHFFFAOYSA-N 1 0 464.650 6.181 40 0 JKABRO Cc1cccc(C2(C(=O)Nc3ccc(OCC[NH+]4C[C@@H](C)C[C@H](C)C4)cc3)CCOCC2)c1 ZINC000225566901 570006273 /nfs/dbraw/zinc/00/62/73/570006273.db2.gz KDAXQYSTUFIOLS-GOTSBHOMSA-N 1 0 450.623 5.039 40 0 JKABRO Cc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4C[C@H](C)C[C@@H](C)C4)cc3)CCOCC2)cc1 ZINC000225569131 570006378 /nfs/dbraw/zinc/00/63/78/570006378.db2.gz RCHOAKCNBQFKIK-DHIUTWEWSA-N 1 0 450.623 5.039 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1 ZINC000225572050 570006542 /nfs/dbraw/zinc/00/65/42/570006542.db2.gz PBVPDGMTCGODSE-OAQYLSRUSA-N 1 0 454.586 5.156 40 0 JKABRO C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)C1 ZINC000225572008 570006563 /nfs/dbraw/zinc/00/65/63/570006563.db2.gz QEYXFKZRKHRLEO-NRFANRHFSA-N 1 0 454.586 5.013 40 0 JKABRO CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)CC1 ZINC000225574535 570006747 /nfs/dbraw/zinc/00/67/47/570006747.db2.gz BGRBGKOMWQRGNU-UHFFFAOYSA-N 1 0 454.586 5.013 40 0 JKABRO CC1CC[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)CC1 ZINC000225577111 570006982 /nfs/dbraw/zinc/00/69/82/570006982.db2.gz YVJRIMHFNJVVHJ-UHFFFAOYSA-N 1 0 457.014 5.138 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCCC2)cc1)C1(c2ccccc2Cl)CCOCC1 ZINC000225577879 570006990 /nfs/dbraw/zinc/00/69/90/570006990.db2.gz BLURJDLXGHPVMM-UHFFFAOYSA-N 1 0 471.041 5.672 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1 ZINC000225577223 570006992 /nfs/dbraw/zinc/00/69/92/570006992.db2.gz CKBKXNJPDKLADD-HXUWFJFHSA-N 1 0 457.014 5.280 40 0 JKABRO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)C1 ZINC000225577329 570007023 /nfs/dbraw/zinc/00/70/23/570007023.db2.gz NHMZONLFSZRYMT-OYRHEFFESA-N 1 0 471.041 5.384 40 0 JKABRO C[C@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)C1 ZINC000225579804 570007145 /nfs/dbraw/zinc/00/71/45/570007145.db2.gz YTARHNACXCASQE-FQEVSTJZSA-N 1 0 457.014 5.138 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1 ZINC000225580192 570007193 /nfs/dbraw/zinc/00/71/93/570007193.db2.gz VYXXASSHKUUMLX-UHFFFAOYSA-N 1 0 457.014 5.282 40 0 JKABRO CC[NH+](CC)CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1 ZINC000225582011 570007299 /nfs/dbraw/zinc/00/72/99/570007299.db2.gz JTZVXIHLIAGKBW-UHFFFAOYSA-N 1 0 465.421 5.401 40 0 JKABRO C[C@@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCOCC3)cc2)C1 ZINC000225582149 570007401 /nfs/dbraw/zinc/00/74/01/570007401.db2.gz GFOBQOJDSVBRFY-LJQANCHMSA-N 1 0 491.459 5.791 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCCCCC4)cc3)CCOCC2)cc1 ZINC000225584651 570007725 /nfs/dbraw/zinc/00/77/25/570007725.db2.gz HGMNIZUDCYZJPI-UHFFFAOYSA-N 1 0 466.622 5.027 40 0 JKABRO CCC1(CC)C[C@H](NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)c2ccccc2O1 ZINC000225647225 570012263 /nfs/dbraw/zinc/01/22/63/570012263.db2.gz ISYQXVFJBIFZJS-PMERELPUSA-N 1 0 496.695 6.954 40 0 JKABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C1 ZINC000225730327 570018406 /nfs/dbraw/zinc/01/84/06/570018406.db2.gz FZQMESDUKQLBID-SFTDATJTSA-N 1 0 465.707 5.870 40 0 JKABRO O=C(NCCSCc1ccccc1Cl)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408858096 570056951 /nfs/dbraw/zinc/05/69/51/570056951.db2.gz JMGQRDLFOHAWMA-UHFFFAOYSA-N 1 0 494.104 5.321 40 0 JKABRO O=C(NCCSc1ccc(Cl)cc1)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000408864169 570057635 /nfs/dbraw/zinc/05/76/35/570057635.db2.gz UFQZLPWWTMGJEV-UHFFFAOYSA-N 1 0 466.050 5.184 40 0 JKABRO CCOc1cc([C@@H]2C=C(c3ccc(Cl)cc3)[NH+]=C3N=CNN32)ccc1OCc1ccc(Cl)cc1 ZINC000408917877 570076043 /nfs/dbraw/zinc/07/60/43/570076043.db2.gz CGXZGJALKASNPI-QHCPKHFHSA-N 1 0 493.394 6.271 40 0 JKABRO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000252257112 570079975 /nfs/dbraw/zinc/07/99/75/570079975.db2.gz MYBALPAZTSJIAM-AKJWSFQKSA-N 1 0 464.694 5.232 40 0 JKABRO C=C1[NH+]=C(SCc2ccc(F)cc2)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408985889 570092279 /nfs/dbraw/zinc/09/22/79/570092279.db2.gz BJODGJPLZRNHQP-IBGZPJMESA-N 1 0 463.372 5.359 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000253500620 570102399 /nfs/dbraw/zinc/10/23/99/570102399.db2.gz YUGXOPUKUJDEAS-BVAGGSTKSA-N 1 0 492.668 5.255 40 0 JKABRO O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000409028957 570105405 /nfs/dbraw/zinc/10/54/05/570105405.db2.gz VOVSBADLLFNBDI-UHFFFAOYSA-N 1 0 476.664 6.965 40 0 JKABRO Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCC[N@H+](Cc3ccc4[nH]ccc4c3)C2)ccc1Cl ZINC000257205665 570109589 /nfs/dbraw/zinc/10/95/89/570109589.db2.gz BABKDYKQIOWSBK-NDEPHWFRSA-N 1 0 496.051 5.040 40 0 JKABRO CCc1c(C[N@@H+]2CC[C@H](c3c4ccccc4sc3C(=O)NC(C)C)C2)c2ccccc2n1C ZINC000257210157 570111113 /nfs/dbraw/zinc/11/11/13/570111113.db2.gz BTKZUSFCKRKZBO-IBGZPJMESA-N 1 0 459.659 6.083 40 0 JKABRO CO[C@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCCCn3ccnc3C)cc2)CC1 ZINC000257210496 570111194 /nfs/dbraw/zinc/11/11/94/570111194.db2.gz BUXOPCUCMJPRBR-MUUNZHRXSA-N 1 0 481.612 5.250 40 0 JKABRO COC1(COc2ccc(Cl)c(Cl)c2)CC[NH+](Cc2ccc(OCc3nccn3C)cc2)CC1 ZINC000257217712 570113483 /nfs/dbraw/zinc/11/34/83/570113483.db2.gz DAGVXBQZUBOSQC-UHFFFAOYSA-N 1 0 490.431 5.366 40 0 JKABRO COCC(=O)N1CCC2(C[N@H+](Cc3ccc(-c4ccccc4)cc3)C[C@H]2c2ccccc2)CC1 ZINC000257220199 570114195 /nfs/dbraw/zinc/11/41/95/570114195.db2.gz DJYKVELULZPMEU-NDEPHWFRSA-N 1 0 454.614 5.208 40 0 JKABRO C[N@H+](CC1CCCCC1)C1CCC2(CC1)CN(C(=O)COc1ccccc1)Cc1ccccc1O2 ZINC000257221661 570114550 /nfs/dbraw/zinc/11/45/50/570114550.db2.gz DQAJAQIPOGUIOK-UHFFFAOYSA-N 1 0 476.661 5.680 40 0 JKABRO C[NH+]1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)CC1 ZINC000257225426 570115695 /nfs/dbraw/zinc/11/56/95/570115695.db2.gz FGDSEUWQUSEGAD-DEOSSOPVSA-N 1 0 459.609 5.110 40 0 JKABRO O=C1O[C@@]2(CN1c1ccc(F)cc1)CCC[N@H+](Cc1ccccc1OCc1cccnc1)CC2 ZINC000257225883 570115872 /nfs/dbraw/zinc/11/58/72/570115872.db2.gz FIFORYNBEWTAMQ-MHZLTWQESA-N 1 0 461.537 5.181 40 0 JKABRO COc1ccccc1[C@@H]1C[N@H+](Cc2cccc(-c3ccccc3F)c2)C[C@]12CCCCC(=O)N2 ZINC000257230706 570117249 /nfs/dbraw/zinc/11/72/49/570117249.db2.gz GDNGOPUXICYVSE-ABYGYWHVSA-N 1 0 458.577 5.530 40 0 JKABRO Cc1ccc(F)cc1C[N@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257232070 570117644 /nfs/dbraw/zinc/11/76/44/570117644.db2.gz GJHSVYOCFUABBM-MHZLTWQESA-N 1 0 489.031 5.006 40 0 JKABRO COC1(COc2cccc(Cl)c2)CC[NH+](Cc2ccc(OCCCn3cc(C)cn3)cc2)CC1 ZINC000257232142 570117704 /nfs/dbraw/zinc/11/77/04/570117704.db2.gz GJPAAAHLKGFGLY-UHFFFAOYSA-N 1 0 484.040 5.374 40 0 JKABRO C[C@@]12C[C@H]3[C@H](Cc4ccccc4)[NH2+][C@@H]1CCC[C@@H]2N3C(=O)c1cncc(Cc2cccc(F)c2)c1 ZINC000257241977 570120803 /nfs/dbraw/zinc/12/08/03/570120803.db2.gz IAMAKJMJVCTLNN-NEOPOEGOSA-N 1 0 469.604 5.168 40 0 JKABRO Cc1cc(OC[C@]2(O)CCC[N@H+](Cc3cccc(OCCCn4ccnc4)c3)C2)cc(C)c1Cl ZINC000257246653 570122063 /nfs/dbraw/zinc/12/20/63/570122063.db2.gz IVCZCYCUQNEOTO-MHZLTWQESA-N 1 0 484.040 5.028 40 0 JKABRO O=C(c1ccc(OCC[NH+]2CCCC2)cc1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257246860 570122130 /nfs/dbraw/zinc/12/21/30/570122130.db2.gz IWDPLUKIIYHOIV-RUZDIDTESA-N 1 0 477.008 5.249 40 0 JKABRO COc1ccccc1-c1ccc(C[N@@H+]2C[C@@H](c3cccc(NC(C)=O)c3)[C@]3(C2)CCCCC(=O)N3)cc1 ZINC000257255969 570125004 /nfs/dbraw/zinc/12/50/04/570125004.db2.gz KJPITFFGBIEXPE-QCENPCRXSA-N 1 0 497.639 5.349 40 0 JKABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cccc(Cl)c2)Cc2ccc(F)c(F)c2)C1 ZINC000257257317 570125393 /nfs/dbraw/zinc/12/53/93/570125393.db2.gz KPALYENDKHTMDQ-JWQCQUIFSA-N 1 0 486.946 5.002 40 0 JKABRO COCC(=O)N1CCC2(C[N@H+](Cc3cccc(-c4ccccc4OC)c3)C[C@@H]2c2ccccc2)CC1 ZINC000257258693 570125768 /nfs/dbraw/zinc/12/57/68/570125768.db2.gz KVCMWZWTKGUMTM-MUUNZHRXSA-N 1 0 484.640 5.217 40 0 JKABRO CCc1nccn1CCOc1cccc(C[NH+]2CCC(COc3cccc(Cl)c3)(OC)CC2)c1 ZINC000257259357 570126097 /nfs/dbraw/zinc/12/60/97/570126097.db2.gz KXYLZWIAVUEHFT-UHFFFAOYSA-N 1 0 484.040 5.238 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)[NH2+][C@H]2c2ccc(Cl)cc2)n1 ZINC000257259630 570126288 /nfs/dbraw/zinc/12/62/88/570126288.db2.gz KZGGMARMNLNVFP-BVSLBCMMSA-N 1 0 457.405 5.770 40 0 JKABRO Cc1cc(OC[C@@]2(O)CCC[N@H+](Cc3ccc(OCC4(O)CCCCC4)cc3)C2)cc(C)c1Cl ZINC000257261915 570126912 /nfs/dbraw/zinc/12/69/12/570126912.db2.gz LJHYTXQNUGRVEP-MUUNZHRXSA-N 1 0 488.068 5.437 40 0 JKABRO Cc1cc(OC[C@]2(O)CCC[N@H+](Cc3ccc(OCC4(O)CCCCC4)cc3)C2)cc(C)c1Cl ZINC000257261916 570127018 /nfs/dbraw/zinc/12/70/18/570127018.db2.gz LJHYTXQNUGRVEP-NDEPHWFRSA-N 1 0 488.068 5.437 40 0 JKABRO COC1(COc2cccc(Cl)c2)CC[NH+](Cc2ccc(OCCCn3ccnc3C)cc2)CC1 ZINC000257263128 570127368 /nfs/dbraw/zinc/12/73/68/570127368.db2.gz LOOBFFOEHREBJB-UHFFFAOYSA-N 1 0 484.040 5.374 40 0 JKABRO Fc1cccc(Cc2cncc([C@@H]3CCCN3Cc3ccccc3OCC[NH+]3CCCC3)n2)c1 ZINC000257269551 570129534 /nfs/dbraw/zinc/12/95/34/570129534.db2.gz MQLPDDRMUOBZSH-MHZLTWQESA-N 1 0 460.597 5.018 40 0 JKABRO CO[C@]1(COc2ccc(C)cc2)CCC[N@H+](Cc2ccc(OCCn3cc(C)cn3)cc2)CC1 ZINC000257271796 570130189 /nfs/dbraw/zinc/13/01/89/570130189.db2.gz MZVGIPFPMRSIAH-MUUNZHRXSA-N 1 0 463.622 5.029 40 0 JKABRO CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)[NH2+]2)cc1 ZINC000257277008 570131677 /nfs/dbraw/zinc/13/16/77/570131677.db2.gz NWBPMUXKKYNBKO-OPXMRZJTSA-N 1 0 499.030 6.043 40 0 JKABRO COCCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@@H]2[C@H]1CCC[C@@H]2[NH2+]Cc1cccc(F)c1 ZINC000257283132 570133593 /nfs/dbraw/zinc/13/35/93/570133593.db2.gz OWWAMMPOYASNDI-TWZJLLKVSA-N 1 0 459.005 5.159 40 0 JKABRO C[N@@H+]1CCN(CC(=O)N(c2ccccc2)c2ccccc2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257287287 570134894 /nfs/dbraw/zinc/13/48/94/570134894.db2.gz PPHUOBPKQMZNMC-DEOSSOPVSA-N 1 0 464.613 5.006 40 0 JKABRO O=C(c1cccc(OCC[NH+]2CCCC2)c1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257291044 570135855 /nfs/dbraw/zinc/13/58/55/570135855.db2.gz QFILMSQUKRSFHD-VWLOTQADSA-N 1 0 477.008 5.249 40 0 JKABRO CCc1nccn1CCCOc1cccc(C[NH+]2CCC(COc3ccc(C)cc3C)(OC)CC2)c1 ZINC000257292091 570136180 /nfs/dbraw/zinc/13/61/80/570136180.db2.gz QJXXYUNBIFVKMG-UHFFFAOYSA-N 1 0 491.676 5.591 40 0 JKABRO Cc1c(C)n(CCC(=O)NCc2ccc([C@@H]3CCC[N@@H+]3C3CCCCC3)nc2)c2ccccc12 ZINC000257297344 570137674 /nfs/dbraw/zinc/13/76/74/570137674.db2.gz RGVXWDGQJOIUBS-NDEPHWFRSA-N 1 0 458.650 5.829 40 0 JKABRO CO[C@@]1(COc2ccc(C)cc2)CCC[N@H+](Cc2ccc(OCCCn3cccn3)cc2)CC1 ZINC000257297414 570137813 /nfs/dbraw/zinc/13/78/13/570137813.db2.gz RHDXZYWVQYSETG-NDEPHWFRSA-N 1 0 463.622 5.111 40 0 JKABRO CCN(C(=O)c1ccccc1-c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257300236 570138531 /nfs/dbraw/zinc/13/85/31/570138531.db2.gz RTPBOFYXQKDFDZ-NAKRPHOHSA-N 1 0 454.614 5.858 40 0 JKABRO Cc1cc(Nc2nccs2)cc([C@H]2CCN(C(=O)c3n[nH]c4c3C[C@@H](C(C)(C)C)CC4)C2)[nH+]1 ZINC000257308036 570140855 /nfs/dbraw/zinc/14/08/55/570140855.db2.gz TVDWCHYMZISCHN-IRXDYDNUSA-N 1 0 464.639 5.094 40 0 JKABRO CC(C)c1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)[NH2+]2)c1 ZINC000257309408 570141160 /nfs/dbraw/zinc/14/11/60/570141160.db2.gz UAUZOWAFEPPKKZ-HVCNVCAESA-N 1 0 498.593 6.606 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@H](C(=O)N3CCC4(C3)CCCCC4)[NH2+][C@@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257310996 570141714 /nfs/dbraw/zinc/14/17/14/570141714.db2.gz UHMBXQRGLUODOH-WUMKDDEVSA-N 1 0 487.063 5.800 40 0 JKABRO Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)c3ccc(C[NH+]4CCCCC4)cc3)n2)nc1 ZINC000257312752 570142323 /nfs/dbraw/zinc/14/23/23/570142323.db2.gz UPJNCGCKMNMZNI-AREMUKBSSA-N 1 0 483.616 5.001 40 0 JKABRO C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)c1ccccc1 ZINC000409146518 570147121 /nfs/dbraw/zinc/14/71/21/570147121.db2.gz UMDLMXCDVMEIME-QHCPKHFHSA-N 1 0 489.619 5.988 40 0 JKABRO 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)[NH2+]1 ZINC000257330226 570147682 /nfs/dbraw/zinc/14/76/82/570147682.db2.gz XNMFHCYOPQVFIL-HSQYWUDLSA-N 1 0 477.068 5.948 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccccc3)[NH2+][C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257330809 570147776 /nfs/dbraw/zinc/14/77/76/570147776.db2.gz XQDRXTONZHNZNY-HJNYFJLDSA-N 1 0 456.512 5.482 40 0 JKABRO C[N@H+](Cc1ccccc1)[C@H]1CC[C@H](N(Cc2ccc(Cl)cc2)c2cccc3ccccc32)[C@H]1O ZINC000257336594 570149479 /nfs/dbraw/zinc/14/94/79/570149479.db2.gz YPDPWSZZJSKYIQ-DTXPUJKBSA-N 1 0 471.044 6.524 40 0 JKABRO CO[C@]1(COc2ccc(C)cc2)CCC[N@H+](Cc2ccc(OCC3(O)CCCCC3)cc2)CC1 ZINC000257337418 570149674 /nfs/dbraw/zinc/14/96/74/570149674.db2.gz YSRROCPZDFTDSF-GDLZYMKVSA-N 1 0 467.650 5.519 40 0 JKABRO C[C@]12C[C@@H]3[NH2+][C@H]1CCC[C@H]2N(C(=O)c1ccc(Cc2ccc(F)cc2)nc1)[C@H]3Cc1ccccc1 ZINC000257337363 570149709 /nfs/dbraw/zinc/14/97/09/570149709.db2.gz YSMNSLZBHOOOHS-UFEOFEBPSA-N 1 0 469.604 5.168 40 0 JKABRO COc1cc(C[N@@H+]2CCC[C@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCCn1ccnc1 ZINC000257339876 570150367 /nfs/dbraw/zinc/15/03/67/570150367.db2.gz ZDOBYOYQYZWNRV-LJAQVGFWSA-N 1 0 493.648 5.119 40 0 JKABRO C[NH+](C)Cc1cccc(-c2cn(C(=O)OC(C)(C)C)nc2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 ZINC000257341438 570150831 /nfs/dbraw/zinc/15/08/31/570150831.db2.gz ZKIHLLROIJALLW-OAQYLSRUSA-N 1 0 484.641 5.509 40 0 JKABRO O=C(C[N@@H+]1[C@H](Cc2ccccc2)C[C@H]2NC(=O)CCCC[C@@H]21)N(c1ccccc1)c1ccccc1 ZINC000257343183 570151238 /nfs/dbraw/zinc/15/12/38/570151238.db2.gz ZRVDSOIODOCPRW-FCEKVYKBSA-N 1 0 467.613 5.096 40 0 JKABRO CC[N@H+](CCCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3OC)c2)CCCO1)Cc1ccccc1 ZINC000257343472 570151366 /nfs/dbraw/zinc/15/13/66/570151366.db2.gz ZTECTRDOXSSCBM-HKBQPEDESA-N 1 0 486.656 5.482 40 0 JKABRO CC[N@H+](CCCNC(=O)[C@]1(Cc2cccc(-c3ccccc3OC)c2)CCCO1)Cc1ccccc1 ZINC000257343473 570151460 /nfs/dbraw/zinc/15/14/60/570151460.db2.gz ZTECTRDOXSSCBM-WJOKGBTCSA-N 1 0 486.656 5.482 40 0 JKABRO C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(C[N@@H+]2CCC[C@H](C)C2)cc1)c1ccccc1 ZINC000260408911 570154082 /nfs/dbraw/zinc/15/40/82/570154082.db2.gz SUAYVLNUIQOSDK-FCHUYYIVSA-N 1 0 455.602 5.662 40 0 JKABRO Cc1ccc(C2(C(=O)Nc3ccc(OCCC[N@H+]4CCCC[C@H]4C)cc3)CCOCC2)cc1 ZINC000260814543 570159098 /nfs/dbraw/zinc/15/90/98/570159098.db2.gz KKOMLVOAFTXZAK-HSZRJFAPSA-N 1 0 450.623 5.325 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[N@@H+]4CCCC[C@H]4C)cc3)CCCC2)cc1 ZINC000260816731 570159242 /nfs/dbraw/zinc/15/92/42/570159242.db2.gz OYUGIAVWZQWPBR-JOCHJYFZSA-N 1 0 450.623 5.789 40 0 JKABRO Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)ccc1Cl ZINC000328971191 570180011 /nfs/dbraw/zinc/18/00/11/570180011.db2.gz DNUQIHUTDCAQLQ-UHFFFAOYSA-N 1 0 465.907 5.721 40 0 JKABRO Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)ccc1F ZINC000328981152 570180361 /nfs/dbraw/zinc/18/03/61/570180361.db2.gz GRFVUJRCPUVBPX-UHFFFAOYSA-N 1 0 463.479 5.597 40 0 JKABRO C[NH+](C)CCNc1nc(Nc2ccc(C(C)(C)C)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329012664 570181713 /nfs/dbraw/zinc/18/17/13/570181713.db2.gz MLUNSMFQLQKWNB-UHFFFAOYSA-N 1 0 473.543 6.057 40 0 JKABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329041980 570182780 /nfs/dbraw/zinc/18/27/80/570182780.db2.gz SLZSRQCEZDRPKJ-UHFFFAOYSA-N 1 0 499.459 6.168 40 0 JKABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]C3CC3)C[C@@H](c3ccc(OC(F)(F)F)cc3)N21 ZINC000012603181 291585272 /nfs/dbraw/zinc/58/52/72/291585272.db2.gz ALBDCWZNCYOYLQ-ZFWPHHPHSA-N 1 0 499.533 5.163 40 0 biogenic,in-vitro JKABRO CN1c2ccc(Cl)cc2C(C)(C)/C1=C/C=C\C=C/C=CC1=[N+](C)c2ccc(Cl)cc2C1(C)C ZINC000003845431 194364019 /nfs/dbraw/zinc/36/40/19/194364019.db2.gz YJJZJTDLMMPIOG-UHFFFAOYSA-N 1 0 478.487 7.980 40 0 JKABRO C[C@@H]1C[N@@H+]2CCC[C@H]3CCCCCC[C@H]4CCN5CCC[C@@](O)(CCCCCC[C@@H]1O[C@H]32)[C@H]5O4 ZINC000038748923 386285415 /nfs/dbraw/zinc/28/54/15/386285415.db2.gz VJEURJNEIZLTJG-JEZHGSKMSA-N 1 0 476.746 5.696 40 0 JKABRO Cc1ccc(C)c2[nH]c(=O)c(CNc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)cc12 ZINC000057712627 195358034 /nfs/dbraw/zinc/35/80/34/195358034.db2.gz CRKZDPSHDYYERV-UHFFFAOYSA-N 1 0 452.602 5.079 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CNc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)cc2c1 ZINC000057712614 195358163 /nfs/dbraw/zinc/35/81/63/195358163.db2.gz YTOIXLRAYWPDND-UHFFFAOYSA-N 1 0 452.602 5.025 40 0 JKABRO CC1(C)c2ccccc2[N+](CCCO)=C1/C=C/C=C\C=C1\N(CCCO)c2ccccc2C1(C)C ZINC000058638632 195380218 /nfs/dbraw/zinc/38/02/18/195380218.db2.gz VFBDPICHYNKCQJ-UHFFFAOYSA-N 1 0 471.665 5.622 40 0 in-vitro JKABRO COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)C[NH2+][C@@H]2CCC[C@@H](C)[C@@H]2C)cc1 ZINC000021548936 195314763 /nfs/dbraw/zinc/31/47/63/195314763.db2.gz KWTDNYWMQJKEKM-NACLUGOUSA-N 1 0 469.629 5.940 40 0 JKABRO COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)C[NH2+][C@H]2CCC[C@@H](C)[C@@H]2C)cc1 ZINC000021548937 195314870 /nfs/dbraw/zinc/31/48/70/195314870.db2.gz KWTDNYWMQJKEKM-YDWBPBGQSA-N 1 0 469.629 5.940 40 0 JKABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)ccc2C)c1 ZINC000224822318 195461839 /nfs/dbraw/zinc/46/18/39/195461839.db2.gz PNEPIPRMEMILRY-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO COc1ccc(C[NH+](Cc2ccc(OC)cc2)C[C@H]2Cn3c(-c4ccc(F)cc4)cnc3CO2)cc1 ZINC000096269413 130004182 /nfs/dbraw/zinc/00/41/82/130004182.db2.gz AXFONHRPLLRQEL-MHZLTWQESA-N 1 0 487.575 5.308 40 0 biogenic,in-vitro JKABRO CCOC(=O)c1sc(NC(=O)CCC2CC[NH+](Cc3ccccc3)CC2)c(C(=O)OCC)c1C ZINC000096305946 130055535 /nfs/dbraw/zinc/05/55/35/130055535.db2.gz NIMJWBIBXHYGCV-UHFFFAOYSA-N 1 0 486.634 5.041 40 0 JKABRO CCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 ZINC000016638166 520093883 /nfs/dbraw/zinc/09/38/83/520093883.db2.gz BNCVPRIQWHXRRW-UHFFFAOYSA-N 1 0 454.836 6.750 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCc1ccc(Cl)cc1 ZINC000016689069 520708625 /nfs/dbraw/zinc/70/86/25/520708625.db2.gz IFYPAGAEWFGRAM-PDGJQCAJSA-N 1 0 454.054 7.156 40 0 JKABRO CCOc1cc(C[NH2+]C2CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688423 520708714 /nfs/dbraw/zinc/70/87/14/520708714.db2.gz FBNBIEIOGUOVEF-UHFFFAOYSA-N 1 0 452.820 6.503 40 0 JKABRO CCOc1cc(C[NH2+]C2CCCCCC2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688483 520709513 /nfs/dbraw/zinc/70/95/13/520709513.db2.gz REQOQJGTXTUNIJ-UHFFFAOYSA-N 1 0 450.392 6.378 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccccc2F)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688500 520717204 /nfs/dbraw/zinc/71/72/04/520717204.db2.gz MLCLPYZDPKGKPJ-UHFFFAOYSA-N 1 0 476.361 6.037 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccccc2F)cc(Br)c1OCc1ccccc1F ZINC000016688729 520717831 /nfs/dbraw/zinc/71/78/31/520717831.db2.gz OKMQUVJVQFUZHB-UHFFFAOYSA-N 1 0 476.361 6.037 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000016688517 520718407 /nfs/dbraw/zinc/71/84/07/520718407.db2.gz LYJQRIGOTSFIJQ-UHFFFAOYSA-N 1 0 473.972 5.806 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)ccc1OCc1ccccc1Cl ZINC000016689266 520718462 /nfs/dbraw/zinc/71/84/62/520718462.db2.gz KZBDOIBTUGAKAQ-UHFFFAOYSA-N 1 0 455.982 5.667 40 0 JKABRO CCOc1cc(C[NH2+]C[C@@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688541 520720160 /nfs/dbraw/zinc/72/01/60/520720160.db2.gz ZYSQTFQFKYMPKV-KRWDZBQOSA-N 1 0 489.237 6.002 40 0 JKABRO CCOc1cc(C[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688540 520720481 /nfs/dbraw/zinc/72/04/81/520720481.db2.gz ZXDYMEDKTQMGSM-LBPRGKRZSA-N 1 0 463.199 5.204 40 0 JKABRO CCOc1cc(C[NH2+]Cc2cccnc2)cc(Br)c1OCc1ccccc1Cl ZINC000016688678 520723788 /nfs/dbraw/zinc/72/37/88/520723788.db2.gz FRGJJKRTPUNGIC-UHFFFAOYSA-N 1 0 461.787 5.765 40 0 JKABRO CCOc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OCc1ccccc1F ZINC000016688737 520723966 /nfs/dbraw/zinc/72/39/66/520723966.db2.gz YOAQHRKTRWFOIQ-UHFFFAOYSA-N 1 0 450.373 5.917 40 0 JKABRO CCOc1cc(C[NH2+]Cc2cccnc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688452 520724358 /nfs/dbraw/zinc/72/43/58/520724358.db2.gz GNUUUNKLQQSPGP-UHFFFAOYSA-N 1 0 461.787 5.765 40 0 JKABRO CCOc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688453 520724937 /nfs/dbraw/zinc/72/49/37/520724937.db2.gz ACYMODOBJGCROA-UHFFFAOYSA-N 1 0 466.828 6.432 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688449 520725195 /nfs/dbraw/zinc/72/51/95/520725195.db2.gz ULRYKEZATNUZFP-UHFFFAOYSA-N 1 0 460.799 6.370 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](C)CC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016610308 520727172 /nfs/dbraw/zinc/72/71/72/520727172.db2.gz UARCVQKUPVHTDH-ZDUSSCGKSA-N 1 0 461.227 6.622 40 0 JKABRO COc1cc(CNCCC[NH+](C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016163127 522447016 /nfs/dbraw/zinc/44/70/16/522447016.db2.gz XZRONFHUIPEOIE-UHFFFAOYSA-N 1 0 476.242 5.385 40 0 JKABRO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccccc1F ZINC000016195856 522452447 /nfs/dbraw/zinc/45/24/47/522452447.db2.gz ZLLBLJGEIUAPHG-UHFFFAOYSA-N 1 0 483.381 5.989 40 0 JKABRO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1Cl ZINC000016195817 522453383 /nfs/dbraw/zinc/45/33/83/522453383.db2.gz LHFFPSBFINYFBU-UHFFFAOYSA-N 1 0 455.385 6.395 40 0 JKABRO COc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000016195774 522453662 /nfs/dbraw/zinc/45/36/62/522453662.db2.gz TUPILVSIBOSWDO-UHFFFAOYSA-N 1 0 478.789 6.162 40 0 JKABRO COc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016195627 522461529 /nfs/dbraw/zinc/46/15/29/522461529.db2.gz MQOLSRKSMRGPLY-NRFANRHFSA-N 1 0 466.792 6.058 40 0 JKABRO COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1Cl ZINC000016195784 522464718 /nfs/dbraw/zinc/46/47/18/522464718.db2.gz PRBYXILXBZVRDE-UHFFFAOYSA-N 1 0 490.781 5.709 40 0 JKABRO COc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OCc1ccccc1Cl ZINC000016195790 522467217 /nfs/dbraw/zinc/46/72/17/522467217.db2.gz AYJKEMBSUKCQOS-UHFFFAOYSA-N 1 0 452.801 6.041 40 0 JKABRO COc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016195616 522468189 /nfs/dbraw/zinc/46/81/89/522468189.db2.gz VLULVVFYXTUWGI-UHFFFAOYSA-N 1 0 487.246 6.695 40 0 JKABRO COc1cc(C[NH2+]Cc2ccccc2Cl)cc(Br)c1OCc1ccc(F)cc1 ZINC000016195540 522468309 /nfs/dbraw/zinc/46/83/09/522468309.db2.gz YSQSKETZJKFHQP-UHFFFAOYSA-N 1 0 464.762 6.119 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2)cc1OC ZINC000016227416 523975036 /nfs/dbraw/zinc/97/50/36/523975036.db2.gz NOBINTGJCWARAH-UHFFFAOYSA-N 1 0 456.380 5.378 40 0 JKABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)cc2)C1 ZINC000020483204 524091703 /nfs/dbraw/zinc/09/17/03/524091703.db2.gz XZSVLJLCXPCEJM-IBGZPJMESA-N 1 0 498.048 5.625 40 0 JKABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)C1 ZINC000044939109 524092977 /nfs/dbraw/zinc/09/29/77/524092977.db2.gz PVNMKTVVPUHEIB-QFIPXVFZSA-N 1 0 483.656 6.721 40 0 JKABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1 ZINC000020489579 524093296 /nfs/dbraw/zinc/09/32/96/524093296.db2.gz VXEXBRDNLVNRKP-VWLOTQADSA-N 1 0 467.657 5.466 40 0 JKABRO C[C@H]1CC[C@H](C)[NH+]1[C@@H]1CCCN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c32)C1 ZINC000040149320 524400262 /nfs/dbraw/zinc/40/02/62/524400262.db2.gz UHEKSDAEVXTPOK-SLFFLAALSA-N 1 0 497.734 5.094 40 0 JKABRO C[C@@H]1C[N@H+](CCCCOC(=O)Nc2ccc(Cl)cc2)CCN1C(c1ccccc1)c1ccccc1 ZINC000022584230 524945520 /nfs/dbraw/zinc/94/55/20/524945520.db2.gz QNNZRKNZDUMJLT-HSZRJFAPSA-N 1 0 492.063 6.464 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@H](C)C4)cc3)cc2)c(C)c1 ZINC000020483411 525301061 /nfs/dbraw/zinc/30/10/61/525301061.db2.gz SHEOJPQLRYWAJI-NRFANRHFSA-N 1 0 491.657 5.588 40 0 JKABRO C[C@]12CC3CC([NH2+]Cc4cc(Br)ccc4OCc4ccccc4)(C1)C[C@@](C)(C3)C2 ZINC000016605893 525341797 /nfs/dbraw/zinc/34/17/97/525341797.db2.gz HYRYNHNPVZWOAS-FMLGTGLNSA-N 1 0 454.452 6.867 40 0 JKABRO C[C@]12CC3CC([NH2+]Cc4cc(Cl)ccc4OCc4ccc(Cl)cc4Cl)(C1)C[C@@](C)(C3)C2 ZINC000016605887 525342490 /nfs/dbraw/zinc/34/24/90/525342490.db2.gz VTSRNOKVFNOVIH-AFKVYGCLSA-N 1 0 478.891 8.064 40 0 JKABRO Fc1ccc(COc2ccc(Br)cc2C[NH2+]CCc2c[nH]c3ccccc23)cc1 ZINC000016525340 526344115 /nfs/dbraw/zinc/34/41/15/526344115.db2.gz XESNYPXHPOEJII-UHFFFAOYSA-N 1 0 453.355 5.981 40 0 JKABRO Fc1ccccc1COc1ccc(Br)cc1C[NH2+]CCc1c[nH]c2ccccc12 ZINC000016449987 526411701 /nfs/dbraw/zinc/41/17/01/526411701.db2.gz NJUBPIXZGJAFHM-UHFFFAOYSA-N 1 0 453.355 5.981 40 0 JKABRO Clc1ccc(COc2ccc(Br)cc2C[NH2+]Cc2ccncc2)c(Cl)c1 ZINC000016385020 526951179 /nfs/dbraw/zinc/95/11/79/526951179.db2.gz QOJXRXIXKCOXCB-UHFFFAOYSA-N 1 0 452.179 6.020 40 0 JKABRO O=c1ccc(/C=C/c2ccc(Cl)cc2)c2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2cnc3ccccc3c2)C1 ZINC000020503489 527485428 /nfs/dbraw/zinc/48/54/28/527485428.db2.gz IKGMRORCKRQFMH-JAKVWHFVSA-N 1 0 468.000 5.840 40 0 biogenic,in-vitro JKABRO COc1ccc(CC[NH+]2[C@@H](CC(=O)c3ccccc3)CCC[C@@H]2CC(=O)c2ccccc2)cc1OC ZINC000000640207 553723483 /nfs/dbraw/zinc/72/34/83/553723483.db2.gz YKGUBONTOOBZNT-KAYWLYCHSA-N 1 0 485.624 6.015 40 0 JKABRO Cc1ccc(C(=O)Oc2ccc([C@H](O)C[NH2+]C(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 ZINC000000896452 553832551 /nfs/dbraw/zinc/83/25/51/553832551.db2.gz FZGVEKPRDOIXJY-HSZRJFAPSA-N 1 0 461.558 5.163 40 0 in-man JKABRO COc1ccc(NCc2nnc(SCC[NH+]3CCCCC3)n2-c2cccc(Cl)c2)cc1 ZINC000000925428 553861443 /nfs/dbraw/zinc/86/14/43/553861443.db2.gz RTAJVVIPMQUKHE-UHFFFAOYSA-N 1 0 458.031 5.119 40 0 JKABRO O=C1CN=C(c2ccc(Br)cc2)c2c3c(sc2N1CC[NH+]1CCCCC1)CCCC3 ZINC000000930391 553868020 /nfs/dbraw/zinc/86/80/20/553868020.db2.gz CCUOAAMNNFCDBH-UHFFFAOYSA-N 1 0 486.479 5.059 40 0 JKABRO O=C(OC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000001072951 553904235 /nfs/dbraw/zinc/90/42/35/553904235.db2.gz UATSORGDFWLUQU-ZFWWWQNUSA-N 1 0 498.958 5.551 40 0 JKABRO CC(=O)Nc1sc2c(c1[C@H](c1cccnc1)[NH+]1CCC(Cc3ccccc3)CC1)CCCC2 ZINC000001236033 553936790 /nfs/dbraw/zinc/93/67/90/553936790.db2.gz NLLBKJXMHNGBNF-MHZLTWQESA-N 1 0 459.659 6.024 40 0 JKABRO COc1c2c(cc3c1[C@@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)[N@H+](C)CC3)OCO2 ZINC000001280342 553939634 /nfs/dbraw/zinc/93/96/34/553939634.db2.gz RXLGJHRPYZIAAS-ZQMYSKGWSA-N 1 0 465.634 5.590 40 0 JKABRO CCc1cc([C@H](c2ccc(Cl)cc2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001298744 553941107 /nfs/dbraw/zinc/94/11/07/553941107.db2.gz VHIOAGCNDDRPBA-DEOSSOPVSA-N 1 0 468.066 5.943 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000001325935 553942119 /nfs/dbraw/zinc/94/21/19/553942119.db2.gz ZGUFGJSQCKAGRG-QHCPKHFHSA-N 1 0 462.663 5.137 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1C ZINC000001332255 553947222 /nfs/dbraw/zinc/94/72/22/553947222.db2.gz XGKRZNRYNRNBKB-XMMPIXPASA-N 1 0 476.690 5.445 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000001332262 553947239 /nfs/dbraw/zinc/94/72/39/553947239.db2.gz NIXAVWULUJHARG-XMMPIXPASA-N 1 0 476.690 5.445 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000001332272 553947263 /nfs/dbraw/zinc/94/72/63/553947263.db2.gz FQEWMUARACSHRI-QHCPKHFHSA-N 1 0 483.081 5.482 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1C ZINC000001332251 553947347 /nfs/dbraw/zinc/94/73/47/553947347.db2.gz XGKRZNRYNRNBKB-DEOSSOPVSA-N 1 0 476.690 5.445 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001352963 553956156 /nfs/dbraw/zinc/95/61/56/553956156.db2.gz ZOUFIKDPNAAWPD-HXUWFJFHSA-N 1 0 452.986 5.008 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001353316 553956436 /nfs/dbraw/zinc/95/64/36/553956436.db2.gz UGCPHXSQONOLEH-HXUWFJFHSA-N 1 0 452.986 5.008 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001371109 553960926 /nfs/dbraw/zinc/96/09/26/553960926.db2.gz DQKTYJZNJBKWBK-NRFANRHFSA-N 1 0 467.013 5.317 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001371113 553960952 /nfs/dbraw/zinc/96/09/52/553960952.db2.gz CAJPGVZDZAFKIQ-QHCPKHFHSA-N 1 0 467.013 5.317 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375080 553963123 /nfs/dbraw/zinc/96/31/23/553963123.db2.gz CNWJYTBXFGCAEA-AREMUKBSSA-N 1 0 498.656 5.395 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000001375334 553963402 /nfs/dbraw/zinc/96/34/02/553963402.db2.gz ACPNYXFWXMXFAV-HHHXNRCGSA-N 1 0 496.615 5.235 40 0 JKABRO CC[C@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375425 553963563 /nfs/dbraw/zinc/96/35/63/553963563.db2.gz VXGMSYKYSOKPEU-HSZRJFAPSA-N 1 0 476.650 5.462 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375424 553963622 /nfs/dbraw/zinc/96/36/22/553963622.db2.gz VXGMSYKYSOKPEU-QHCPKHFHSA-N 1 0 476.650 5.462 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375560 553963666 /nfs/dbraw/zinc/96/36/66/553963666.db2.gz OXFLCSCCWDLALF-XMMPIXPASA-N 1 0 472.637 5.082 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001378300 553965048 /nfs/dbraw/zinc/96/50/48/553965048.db2.gz OWVWXVPGMGDGEZ-JOCHJYFZSA-N 1 0 452.986 5.008 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001378298 553965072 /nfs/dbraw/zinc/96/50/72/553965072.db2.gz OWVWXVPGMGDGEZ-QFIPXVFZSA-N 1 0 452.986 5.008 40 0 JKABRO CSc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCC(C)CC2)cc1 ZINC000001448849 553973411 /nfs/dbraw/zinc/97/34/11/553973411.db2.gz PCNGYBSJIBSTMX-HSZRJFAPSA-N 1 0 454.661 6.753 40 0 JKABRO CC(C)[C@@H]1c2ccc(F)cc2CC[C@]1(CC[N@H+](C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1 ZINC000001494244 553977326 /nfs/dbraw/zinc/97/73/26/553977326.db2.gz VHHVPDKNKPNKHY-PQHLKRTFSA-N 1 0 491.651 6.035 40 0 JKABRO O[C@H](c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCC[NH2+]1 ZINC000001568016 553978461 /nfs/dbraw/zinc/97/84/61/553978461.db2.gz QFSFJKOAOYSRNK-NZQKXSOJSA-N 1 0 480.452 6.629 40 0 JKABRO C[NH+](C)CCCNc1nc(-c2cccc(C(Cl)(Cl)Cl)c2)nc(C(Cl)(Cl)Cl)n1 ZINC000001870254 553999812 /nfs/dbraw/zinc/99/98/12/553999812.db2.gz SDSMMBWQNDFCEX-UHFFFAOYSA-N 1 0 492.065 5.556 40 0 JKABRO O=C(Cc1cccc2ccccc21)N[C@@H](OC[C@H]1CCC[N@@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl ZINC000002090958 554034482 /nfs/dbraw/zinc/03/44/82/554034482.db2.gz QEHNLADBQYXELH-LSWJPFSZSA-N 1 0 483.867 5.476 40 0 JKABRO Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2cccc(Cl)c2)[NH+]2CCC(C)CC2)c1C ZINC000002546520 554234981 /nfs/dbraw/zinc/23/49/81/554234981.db2.gz LASXQMIOBATASN-XMMPIXPASA-N 1 0 453.051 7.092 40 0 JKABRO CCc1cc([C@@H](c2ccc(Cl)cc2)[NH+]2CCC(C)CC2)c(NC(=O)c2ccccc2)s1 ZINC000002551854 554235298 /nfs/dbraw/zinc/23/52/98/554235298.db2.gz YJCPOIKQMMUAPN-XMMPIXPASA-N 1 0 453.051 7.038 40 0 JKABRO COc1cccc([C@H]2CC(c3cc(OC)c(OC)c(OC)c3)C[C@@H](c3cccc(OC)c3)[NH2+]2)c1 ZINC000004777458 554479448 /nfs/dbraw/zinc/47/94/48/554479448.db2.gz XGAOYRXAHVWLHY-DKDGFOABSA-N 1 0 463.574 5.679 40 0 JKABRO C[N@@H+]1[C@@H](CC(O)(c2ccccc2)c2ccccc2)CCC[C@H]1CC(O)(c1ccccc1)c1ccccc1 ZINC000005046306 554485613 /nfs/dbraw/zinc/48/56/13/554485613.db2.gz PLTQDLKETZLMFE-MEKGRNQZSA-N 1 0 491.675 6.492 40 0 JKABRO C[NH+]1[C@@H](CC(O)(c2ccccc2)c2ccccc2)CCC[C@@H]1CC(O)(c1ccccc1)c1ccccc1 ZINC000005046307 554485681 /nfs/dbraw/zinc/48/56/81/554485681.db2.gz PLTQDLKETZLMFE-ROJLCIKYSA-N 1 0 491.675 6.492 40 0 JKABRO COc1ccc(CC[NH+]2[C@@H](CC(=O)c3ccccc3)CCC[C@@H]2CC(=O)c2ccccc2)cc1 ZINC000005082453 554486317 /nfs/dbraw/zinc/48/63/17/554486317.db2.gz AMSBWFOEIREWJZ-KAYWLYCHSA-N 1 0 455.598 6.007 40 0 JKABRO CCCC[NH+](CCCC)CC[C@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1 ZINC000005390177 554489377 /nfs/dbraw/zinc/48/93/77/554489377.db2.gz REEVLVPXJOXROP-NRFANRHFSA-N 1 0 476.505 7.112 40 0 JKABRO COc1cc2ccnc(C3(OC(=O)c4ccccc4)CC[NH+](CCc4ccccc4)CC3)c2cc1OC ZINC000005438172 554491294 /nfs/dbraw/zinc/49/12/94/554491294.db2.gz INLBPYHEYZNBGW-UHFFFAOYSA-N 1 0 496.607 5.643 40 0 JKABRO COc1ccc(OC)c(-c2csc(N(CCC[NH+](C)C)C(=O)c3ccc(C(C)(C)C)cc3)n2)c1 ZINC000006075321 554502212 /nfs/dbraw/zinc/50/22/12/554502212.db2.gz XKZCAPRJEZQMOZ-UHFFFAOYSA-N 1 0 481.662 5.723 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000006078226 554503093 /nfs/dbraw/zinc/50/30/93/554503093.db2.gz AZIFNHKVPGHONQ-UHFFFAOYSA-N 1 0 464.679 5.384 40 0 JKABRO CCOc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000006078266 554503127 /nfs/dbraw/zinc/50/31/27/554503127.db2.gz YIKWZYMGEZNUBA-UHFFFAOYSA-N 1 0 480.678 5.084 40 0 JKABRO CCOc1ccc(NC(=S)N(CCC[NH+](CC)CC)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 ZINC000006078225 554503206 /nfs/dbraw/zinc/50/32/06/554503206.db2.gz MDFNVYURVGESRX-UHFFFAOYSA-N 1 0 480.678 5.166 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000006078314 554503323 /nfs/dbraw/zinc/50/33/23/554503323.db2.gz VSQRLQCSWHFHME-UHFFFAOYSA-N 1 0 464.679 5.303 40 0 JKABRO CCOc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 ZINC000006078313 554503447 /nfs/dbraw/zinc/50/34/47/554503447.db2.gz LXQARMOHMCRDSS-UHFFFAOYSA-N 1 0 480.678 5.084 40 0 JKABRO CCc1ccc(NC(=S)N(CCC[NH+](CC)CC)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000006134835 554506711 /nfs/dbraw/zinc/50/67/11/554506711.db2.gz BORUJJFCBWSLOA-UHFFFAOYSA-N 1 0 480.678 5.030 40 0 JKABRO CCOc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 ZINC000006135053 554507061 /nfs/dbraw/zinc/50/70/61/554507061.db2.gz PYGQVRCCXFWGGF-UHFFFAOYSA-N 1 0 480.678 5.030 40 0 JKABRO CCc1ccccc1NC(=S)N(CCC[NH+](CC)CC)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000006135456 554507285 /nfs/dbraw/zinc/50/72/85/554507285.db2.gz OCXUEAIUAUNJHA-UHFFFAOYSA-N 1 0 478.706 5.638 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000006162586 554514077 /nfs/dbraw/zinc/51/40/77/554514077.db2.gz NHYNTOHUBCRTFG-QFIPXVFZSA-N 1 0 478.706 5.315 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000006162589 554514083 /nfs/dbraw/zinc/51/40/83/554514083.db2.gz RHPYYGFQAPVOHU-UHFFFAOYSA-N 1 0 485.097 5.729 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000006193036 554517079 /nfs/dbraw/zinc/51/70/79/554517079.db2.gz AHSYULJUDYBJNV-UHFFFAOYSA-N 1 0 487.069 5.121 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000006193345 554517390 /nfs/dbraw/zinc/51/73/90/554517390.db2.gz ISKMXJQSYKUABZ-UHFFFAOYSA-N 1 0 457.043 5.031 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)COc1cccc(C)c1)c1nc(-c2ccc(OC)cc2)cs1 ZINC000006511294 554548368 /nfs/dbraw/zinc/54/83/68/554548368.db2.gz LRTYNNITPDAVAJ-UHFFFAOYSA-N 1 0 467.635 5.271 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)c1ccc(OC)cc1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000006511279 554548397 /nfs/dbraw/zinc/54/83/97/554548397.db2.gz SKXQIXPXHWIPMS-UHFFFAOYSA-N 1 0 458.027 5.851 40 0 JKABRO C[NH+]1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 ZINC000008832655 554727526 /nfs/dbraw/zinc/72/75/26/554727526.db2.gz WDWRYVXIPOKHSU-DHZHZOJOSA-N 1 0 456.373 5.657 40 0 JKABRO CC[NH+]1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 ZINC000008832660 554727692 /nfs/dbraw/zinc/72/76/92/554727692.db2.gz QGMKGGKRRUESHI-FMIVXFBMSA-N 1 0 470.400 6.047 40 0 JKABRO Cc1ccccc1C[NH+]1CCC(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)CC1 ZINC000009062913 554880336 /nfs/dbraw/zinc/88/03/36/554880336.db2.gz JLSOUBHPGONUIT-UHFFFAOYSA-N 1 0 451.463 5.563 40 0 JKABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)CC2)cc1 ZINC000009063151 554880702 /nfs/dbraw/zinc/88/07/02/554880702.db2.gz GUVDSQHBPRTISU-UHFFFAOYSA-N 1 0 491.657 5.263 40 0 JKABRO Cc1ccc(C[NH+]2CCC(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000009063131 554880726 /nfs/dbraw/zinc/88/07/26/554880726.db2.gz ZJPTXTRTEZBSCC-UHFFFAOYSA-N 1 0 451.463 5.563 40 0 JKABRO O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063221 554880756 /nfs/dbraw/zinc/88/07/56/554880756.db2.gz AGDAEPUPMJHOMD-UHFFFAOYSA-N 1 0 454.014 5.253 40 0 JKABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)CC2)c1 ZINC000009063053 554880763 /nfs/dbraw/zinc/88/07/63/554880763.db2.gz FPWGQYQZGBVOLS-UHFFFAOYSA-N 1 0 491.657 5.263 40 0 JKABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)CC2)c1 ZINC000009063057 554880802 /nfs/dbraw/zinc/88/08/02/554880802.db2.gz LBMKNNBJZNRGSP-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063338 554881004 /nfs/dbraw/zinc/88/10/04/554881004.db2.gz YWWAXROQDYDKMJ-UHFFFAOYSA-N 1 0 455.385 6.636 40 0 JKABRO O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063314 554881018 /nfs/dbraw/zinc/88/10/18/554881018.db2.gz XHDJIBVUJBYDHS-UHFFFAOYSA-N 1 0 454.014 5.253 40 0 JKABRO Cc1cc(I)ccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009063414 554881037 /nfs/dbraw/zinc/88/10/37/554881037.db2.gz RSIHWXGHOCPWRT-UHFFFAOYSA-N 1 0 468.766 5.104 40 0 JKABRO O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009063401 554881105 /nfs/dbraw/zinc/88/11/05/554881105.db2.gz MRZRYJJHLPHCPQ-UHFFFAOYSA-N 1 0 471.881 5.908 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494747 555406014 /nfs/dbraw/zinc/40/60/14/555406014.db2.gz MJXPALPUGXASAU-XMMPIXPASA-N 1 0 472.637 5.430 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494788 555406419 /nfs/dbraw/zinc/40/64/19/555406419.db2.gz KMCWVMHDYBVKEV-MHZLTWQESA-N 1 0 484.648 5.790 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494792 555406487 /nfs/dbraw/zinc/40/64/87/555406487.db2.gz BGPBDYROPRFVIN-NDEPHWFRSA-N 1 0 492.627 5.333 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498493 555421244 /nfs/dbraw/zinc/42/12/44/555421244.db2.gz CRHQTRTXNYCAAL-QHCPKHFHSA-N 1 0 450.631 5.110 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498513 555421520 /nfs/dbraw/zinc/42/15/20/555421520.db2.gz XAEKGHGULIUWNT-VWLOTQADSA-N 1 0 462.642 5.470 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498548 555422013 /nfs/dbraw/zinc/42/20/13/555422013.db2.gz JYIBESLALBFOBE-HHHXNRCGSA-N 1 0 484.648 5.403 40 0 JKABRO Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@@H](c2nnnn2C2CCCCC2)C(C)C)cc1 ZINC000013498565 555422042 /nfs/dbraw/zinc/42/20/42/555422042.db2.gz MNNVAQMOMFFQPG-MUUNZHRXSA-N 1 0 498.675 6.036 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498587 555422492 /nfs/dbraw/zinc/42/24/92/555422492.db2.gz IJZCBRSUWBBLHE-MUUNZHRXSA-N 1 0 498.675 5.598 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498588 555422580 /nfs/dbraw/zinc/42/25/80/555422580.db2.gz IJZCBRSUWBBLHE-NDEPHWFRSA-N 1 0 498.675 5.598 40 0 JKABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)cc2c1 ZINC000013498646 555422949 /nfs/dbraw/zinc/42/29/49/555422949.db2.gz QRUMXSNTOILEPY-RUZDIDTESA-N 1 0 478.641 5.170 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013498721 555423702 /nfs/dbraw/zinc/42/37/02/555423702.db2.gz CRQNHUYBYCVIEB-DEOSSOPVSA-N 1 0 480.657 5.200 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013498719 555423812 /nfs/dbraw/zinc/42/38/12/555423812.db2.gz FXRGUBOPBFQDNH-QHCPKHFHSA-N 1 0 494.665 5.129 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013498867 555425503 /nfs/dbraw/zinc/42/55/03/555425503.db2.gz LVWGXRPPWVLLJV-DEOSSOPVSA-N 1 0 464.658 5.418 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2cc1C ZINC000013498879 555425556 /nfs/dbraw/zinc/42/55/56/555425556.db2.gz ZFXVMJABUFAGKQ-SANMLTNESA-N 1 0 476.669 5.779 40 0 JKABRO Cc1cc2cc(CN(Cc3cccnc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498870 555425576 /nfs/dbraw/zinc/42/55/76/555425576.db2.gz BOXZXSSXCAOBHB-AREMUKBSSA-N 1 0 485.636 5.041 40 0 JKABRO Cc1cc2cc(CN(Cc3cccnc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498871 555425621 /nfs/dbraw/zinc/42/56/21/555425621.db2.gz BOXZXSSXCAOBHB-SANMLTNESA-N 1 0 485.636 5.041 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498857 555425632 /nfs/dbraw/zinc/42/56/32/555425632.db2.gz CSMDQNPOKGBZJJ-VWLOTQADSA-N 1 0 487.652 5.071 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2cc1C ZINC000013498892 555425998 /nfs/dbraw/zinc/42/59/98/555425998.db2.gz SRWWWUQYVVCLSC-HHHXNRCGSA-N 1 0 490.696 6.169 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)c(=O)[nH]c2cc1C ZINC000013498969 555426734 /nfs/dbraw/zinc/42/67/34/555426734.db2.gz JIGCSUOOOSSTNJ-SANMLTNESA-N 1 0 488.636 5.305 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013499028 555427174 /nfs/dbraw/zinc/42/71/74/555427174.db2.gz SZROGXUMJYBPSS-AREMUKBSSA-N 1 0 476.669 5.779 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@H](c3nnnn3C3CCCC3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013499031 555427307 /nfs/dbraw/zinc/42/73/07/555427307.db2.gz TVLWEFCELCXHBQ-VWLOTQADSA-N 1 0 462.642 5.388 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013499056 555427599 /nfs/dbraw/zinc/42/75/99/555427599.db2.gz CRRGOKLCDNXFMD-MUUNZHRXSA-N 1 0 498.675 5.712 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013499057 555427714 /nfs/dbraw/zinc/42/77/14/555427714.db2.gz CRRGOKLCDNXFMD-NDEPHWFRSA-N 1 0 498.675 5.712 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1C ZINC000013499139 555428481 /nfs/dbraw/zinc/42/84/81/555428481.db2.gz UERMRJRWSQXSKQ-MHZLTWQESA-N 1 0 490.696 6.169 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1 ZINC000013499242 555429558 /nfs/dbraw/zinc/42/95/58/555429558.db2.gz WNMRAPLZTZTVIN-VWLOTQADSA-N 1 0 462.642 5.478 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499298 555429766 /nfs/dbraw/zinc/42/97/66/555429766.db2.gz XOFXBZRIXINQFA-VWLOTQADSA-N 1 0 462.642 5.614 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499295 555429798 /nfs/dbraw/zinc/42/97/98/555429798.db2.gz OARZZDPAJCJFAD-AREMUKBSSA-N 1 0 476.669 6.004 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499271 555430002 /nfs/dbraw/zinc/43/00/02/555430002.db2.gz CWJFAIODYDIQTD-HSZRJFAPSA-N 1 0 450.631 5.254 40 0 JKABRO CCC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499336 555430972 /nfs/dbraw/zinc/43/09/72/555430972.db2.gz ZZBIORQIWJCENV-NDEPHWFRSA-N 1 0 498.675 5.742 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499477 555431685 /nfs/dbraw/zinc/43/16/85/555431685.db2.gz ORHYBRRCCSEXAQ-HHHXNRCGSA-N 1 0 490.696 6.313 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499467 555431802 /nfs/dbraw/zinc/43/18/02/555431802.db2.gz DODOPCQAAUTLQE-RUZDIDTESA-N 1 0 462.642 5.533 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499526 555432649 /nfs/dbraw/zinc/43/26/49/555432649.db2.gz HCFTUTPXYOHRQJ-VWLOTQADSA-N 1 0 474.609 5.059 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499587 555433041 /nfs/dbraw/zinc/43/30/41/555433041.db2.gz OREPGGHJVJVOHO-HHHXNRCGSA-N 1 0 484.648 5.466 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500066 555435914 /nfs/dbraw/zinc/43/59/14/555435914.db2.gz BAAALFQOJCXVNQ-VWLOTQADSA-N 1 0 476.669 5.923 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500088 555436441 /nfs/dbraw/zinc/43/64/41/555436441.db2.gz WVQMSPHAHCDTST-VWLOTQADSA-N 1 0 488.636 5.449 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500118 555436810 /nfs/dbraw/zinc/43/68/10/555436810.db2.gz CVZUPEHYUAHNGM-DEOSSOPVSA-N 1 0 462.642 5.614 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500140 555436893 /nfs/dbraw/zinc/43/68/93/555436893.db2.gz CEFOOYDUMCAZDK-SANMLTNESA-N 1 0 470.621 5.157 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500152 555437314 /nfs/dbraw/zinc/43/73/14/555437314.db2.gz SBLLAVNZAOWSAY-QHCPKHFHSA-N 1 0 450.631 5.254 40 0 JKABRO CCC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500168 555437355 /nfs/dbraw/zinc/43/73/55/555437355.db2.gz PUCIMFOLQQDEET-NDEPHWFRSA-N 1 0 498.675 5.742 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500189 555437682 /nfs/dbraw/zinc/43/76/82/555437682.db2.gz HZDBGBZWFUOVGW-RUZDIDTESA-N 1 0 494.684 5.735 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)cc2c1 ZINC000013500631 555442081 /nfs/dbraw/zinc/44/20/81/555442081.db2.gz XRPWNQMCCLYIJX-SANMLTNESA-N 1 0 470.621 5.013 40 0 JKABRO Cc1cccc2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c12 ZINC000013500608 555442098 /nfs/dbraw/zinc/44/20/98/555442098.db2.gz HBUNHLXCVCPUDR-AREMUKBSSA-N 1 0 470.621 5.013 40 0 JKABRO Cc1cccc2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)C3CCCC3)c(=O)[nH]c12 ZINC000013500610 555442124 /nfs/dbraw/zinc/44/21/24/555442124.db2.gz DDWXFPFNHMZZLG-AREMUKBSSA-N 1 0 488.611 5.152 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500645 555442542 /nfs/dbraw/zinc/44/25/42/555442542.db2.gz KEQJADBXYMITHP-VWLOTQADSA-N 1 0 462.642 5.470 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500644 555442587 /nfs/dbraw/zinc/44/25/87/555442587.db2.gz KEQJADBXYMITHP-RUZDIDTESA-N 1 0 462.642 5.470 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501083 555447161 /nfs/dbraw/zinc/44/71/61/555447161.db2.gz GZZGJMJUZOIQJE-QHCPKHFHSA-N 1 0 464.658 5.563 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501127 555447722 /nfs/dbraw/zinc/44/77/22/555447722.db2.gz JBNLADRCUHHQJP-VWLOTQADSA-N 1 0 488.611 5.296 40 0 JKABRO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501133 555447801 /nfs/dbraw/zinc/44/78/01/555447801.db2.gz HVAKWGMSCMYBTQ-SANMLTNESA-N 1 0 484.648 5.352 40 0 JKABRO Cc1cccc2cc(C[N@H+](CCc3ccccc3)C3(c4nnnn4C4CCCC4)CCCC3)c(=O)[nH]c12 ZINC000013501228 555448482 /nfs/dbraw/zinc/44/84/82/555448482.db2.gz LOALPTINUCTJBJ-UHFFFAOYSA-N 1 0 496.659 5.452 40 0 JKABRO COc1ccc(CN(CC[C@@]2(Cc3ccccc3)C[C@@H](C)[N@H+](C)C[C@@H]2C)C(C)=O)cc1OC ZINC000013511576 555483244 /nfs/dbraw/zinc/48/32/44/555483244.db2.gz QMYJRGWDZJUCJC-TYPXCFOJSA-N 1 0 452.639 5.032 40 0 JKABRO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ncoc1-c1cccc(F)c1 ZINC000013565427 555501686 /nfs/dbraw/zinc/50/16/86/555501686.db2.gz KWEYUYJKBXSXPB-UHFFFAOYSA-N 1 0 456.521 5.055 40 0 JKABRO C[C@@H]1[C@H](c2ccc(Cl)cc2)[NH2+][C@@H](c2ccc(Cl)cc2)[C@H](C)C1(O)Cc1ccccc1Cl ZINC000013584001 555521392 /nfs/dbraw/zinc/52/13/92/555521392.db2.gz DOEPBBBBSKBRKS-SWRHKOBNSA-N 1 0 474.859 7.278 40 0 JKABRO CCOc1cccc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1Cl ZINC000013729759 555602859 /nfs/dbraw/zinc/60/28/59/555602859.db2.gz ZVLBLVOHFKSENJ-ZBBKGZSWSA-N 1 0 454.054 7.012 40 0 JKABRO CC(C)[NH+]1CCN(c2ccc(C(=O)c3c4ccc(O)cc4sc3-c3ccc(O)cc3)cc2)CC1 ZINC000013831249 555630309 /nfs/dbraw/zinc/63/03/09/555630309.db2.gz LQEOPHGPHCWOAC-UHFFFAOYSA-N 1 0 472.610 5.741 40 0 in-vitro JKABRO [NH2+]=C(Nc1cccc2ccccc21)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1 ZINC000010156509 555637975 /nfs/dbraw/zinc/63/79/75/555637975.db2.gz UCDQWLLKSCYSBQ-UHFFFAOYSA-N 1 0 458.572 5.284 40 0 JKABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)C1 ZINC000020106016 555639666 /nfs/dbraw/zinc/63/96/66/555639666.db2.gz VPRBACHVRVQXAN-JOCHJYFZSA-N 1 0 468.641 6.699 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)c(C)c1 ZINC000010313852 555678909 /nfs/dbraw/zinc/67/89/09/555678909.db2.gz DTSXNNZZVMDGMN-UHFFFAOYSA-N 1 0 477.630 5.342 40 0 JKABRO Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000010334479 555689852 /nfs/dbraw/zinc/68/98/52/555689852.db2.gz BVTQAEWUXOKCDV-UHFFFAOYSA-N 1 0 484.021 5.297 40 0 JKABRO O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000020239959 555734897 /nfs/dbraw/zinc/73/48/97/555734897.db2.gz IGNBPOXKNRZCQJ-UHFFFAOYSA-N 1 0 490.647 6.973 40 0 JKABRO O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000020241912 555737916 /nfs/dbraw/zinc/73/79/16/555737916.db2.gz OKTNOBQTQALOTA-UHFFFAOYSA-N 1 0 453.413 6.700 40 0 JKABRO O=C(Nc1cccc(Br)c1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000020241896 555737985 /nfs/dbraw/zinc/73/79/85/555737985.db2.gz BTJYYRGLHFZJPJ-UHFFFAOYSA-N 1 0 463.419 6.156 40 0 JKABRO CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000014273645 555773992 /nfs/dbraw/zinc/77/39/92/555773992.db2.gz ZFROCJSDJMYLJM-QHCPKHFHSA-N 1 0 457.618 5.540 40 0 JKABRO CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000014273643 555774005 /nfs/dbraw/zinc/77/40/05/555774005.db2.gz ZFROCJSDJMYLJM-HSZRJFAPSA-N 1 0 457.618 5.540 40 0 JKABRO C[NH+]1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)CC1 ZINC000014273665 555774323 /nfs/dbraw/zinc/77/43/23/555774323.db2.gz XCLMYDJGZWIZCN-VQHVLOKHSA-N 1 0 456.373 5.657 40 0 JKABRO CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)[N+]2=C(SC(c3ccccc3)C2=O)N1C ZINC000020568903 555822339 /nfs/dbraw/zinc/82/23/39/555822339.db2.gz SQVSFJIAAKLBIC-QHCPKHFHSA-O 1 0 454.575 5.360 40 0 JKABRO COc1cc2c(cc1OCc1ccccc1)[C@H](Cc1ccc(OCc3ccccc3)c(O)c1)[NH2+]CC2 ZINC000022051220 555866285 /nfs/dbraw/zinc/86/62/85/555866285.db2.gz YGHRGQANRRAZHV-MHZLTWQESA-N 1 0 481.592 5.988 40 0 in-vitro JKABRO Clc1ccc(COc2ccc3ccccc3c2C[NH2+]C23CC4CC(CC(C4)C2)C3)c(Cl)c1 ZINC000022073722 555870221 /nfs/dbraw/zinc/87/02/21/555870221.db2.gz PZWJDHUOTSECTO-UHFFFAOYSA-N 1 0 466.452 7.784 40 0 JKABRO COc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccccc1Cl ZINC000022073702 555870260 /nfs/dbraw/zinc/87/02/60/555870260.db2.gz QDEZDPHFGJISMO-UHFFFAOYSA-N 1 0 490.869 6.604 40 0 JKABRO COc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccccc1 ZINC000022073788 555870265 /nfs/dbraw/zinc/87/02/65/555870265.db2.gz UPTXNEMQTCWWLX-UHFFFAOYSA-N 1 0 456.424 5.951 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1Cl ZINC000022073738 555870282 /nfs/dbraw/zinc/87/02/82/555870282.db2.gz AORVWXSDBXXDLJ-UHFFFAOYSA-N 1 0 460.445 7.030 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022073647 555870305 /nfs/dbraw/zinc/87/03/05/555870305.db2.gz STJIFTLJDLGFMR-KVLZVTGASA-N 1 0 488.499 7.666 40 0 JKABRO COc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccccc1F ZINC000022073860 555870626 /nfs/dbraw/zinc/87/06/26/555870626.db2.gz ZBWIJAHEGAISMN-UHFFFAOYSA-N 1 0 474.414 6.090 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022074179 555870921 /nfs/dbraw/zinc/87/09/21/555870921.db2.gz PYAQKKVAWAEOFE-QGZVFWFLSA-N 1 0 458.371 6.417 40 0 JKABRO CCOc1cc(C[NH2+]C(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022076262 555871242 /nfs/dbraw/zinc/87/12/42/555871242.db2.gz RYQUOQLFIJOWHW-UHFFFAOYSA-N 1 0 482.890 7.385 40 0 JKABRO COc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCc1ccccc1F ZINC000022076319 555871298 /nfs/dbraw/zinc/87/12/98/555871298.db2.gz KBOVPQPYEVVHAO-UHFFFAOYSA-N 1 0 450.392 6.378 40 0 JKABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1cccnc1 ZINC000022076906 555871636 /nfs/dbraw/zinc/87/16/36/555871636.db2.gz DCGJYBYOYNATAK-MPVQEXEOSA-N 1 0 485.466 6.126 40 0 JKABRO Fc1ccccc1COc1ccc2ccccc2c1C[NH2+]CCSc1nnnn1-c1ccccc1 ZINC000022108004 555875064 /nfs/dbraw/zinc/87/50/64/555875064.db2.gz ZIWVHBYQUDAQAK-UHFFFAOYSA-N 1 0 485.588 5.416 40 0 JKABRO Clc1ccc(Cl)c(-c2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)o2)c1 ZINC000022108382 555875266 /nfs/dbraw/zinc/87/52/66/555875266.db2.gz QWQGOWDDUQYSDL-UHFFFAOYSA-N 1 0 460.390 5.501 40 0 JKABRO COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C[NH2+][C@H](C)C34CC5CC(CC(C5)C3)C4)o2)c1 ZINC000022108484 555875621 /nfs/dbraw/zinc/87/56/21/555875621.db2.gz SENPOJXPSMDEDC-UYTITELCSA-N 1 0 451.563 5.214 40 0 JKABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1cccc(Cl)c1 ZINC000022109097 555875852 /nfs/dbraw/zinc/87/58/52/555875852.db2.gz LEFXGBLXDAVLOE-UHFFFAOYSA-N 1 0 496.036 5.175 40 0 JKABRO Clc1ccc(OCc2ccccc2)c(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1 ZINC000022108975 555875875 /nfs/dbraw/zinc/87/58/75/555875875.db2.gz BIVUGGPVAGDUQF-UHFFFAOYSA-N 1 0 466.010 5.167 40 0 JKABRO CC[C@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc21 ZINC000015150973 555880798 /nfs/dbraw/zinc/88/07/98/555880798.db2.gz FBRKYRSUSJWLHH-HMHJJOSWSA-N 1 0 478.633 5.102 40 0 biogenic,in-vitro JKABRO CCOC(=O)C1CC[NH+]([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccccc2)CC1 ZINC000015441015 555909188 /nfs/dbraw/zinc/90/91/88/555909188.db2.gz XXZZIKOYNHEZFJ-RUZDIDTESA-N 1 0 476.642 5.982 40 0 JKABRO CC[NH+](CC)Cc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 ZINC000022706358 555943488 /nfs/dbraw/zinc/94/34/88/555943488.db2.gz VYHALTPBLRGPNL-UHFFFAOYSA-N 1 0 470.436 5.571 40 0 JKABRO Cc1ccc(-c2csc(NC(=O)CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)cc1 ZINC000022740037 555948919 /nfs/dbraw/zinc/94/89/19/555948919.db2.gz DXYXSPHJQPFPJS-UHFFFAOYSA-N 1 0 482.653 5.464 40 0 JKABRO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000022820287 555955031 /nfs/dbraw/zinc/95/50/31/555955031.db2.gz GVNWKOUWNSKINN-UHFFFAOYSA-N 1 0 499.467 5.442 40 0 JKABRO CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCC[NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000015722081 555956630 /nfs/dbraw/zinc/95/66/30/555956630.db2.gz JVOWVOMFQCDIHE-OHPSOFBHSA-N 1 0 458.731 6.658 40 0 JKABRO O=C1[C@H]2[C@@H](Cc3ccccc3)[NH2+][C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000012376245 555963419 /nfs/dbraw/zinc/96/34/19/555963419.db2.gz JZNSHSOKIWJMSS-LDVJMBRRSA-N 1 0 451.353 5.055 40 0 JKABRO CCOc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)N2CC[NH+](CC)CC2)cc1 ZINC000023292169 556038291 /nfs/dbraw/zinc/03/82/91/556038291.db2.gz CLSQDBSQSPLLCD-SANMLTNESA-N 1 0 477.674 5.743 40 0 JKABRO CC[NH+]1CCN([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023292180 556038364 /nfs/dbraw/zinc/03/83/64/556038364.db2.gz CZYGTXKPOCBQCR-XMMPIXPASA-N 1 0 451.611 5.483 40 0 JKABRO CCOc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCC[N@@H+]1CC ZINC000012635663 556094698 /nfs/dbraw/zinc/09/46/98/556094698.db2.gz BHNGUYDXUPDCOT-QHCPKHFHSA-N 1 0 492.689 5.227 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000012706607 556103745 /nfs/dbraw/zinc/10/37/45/556103745.db2.gz KSIQBQJCYDQPLW-UHFFFAOYSA-N 1 0 455.002 5.120 40 0 JKABRO Cc1cc2oc(=O)cc(C)c2cc1OC[C@@H](C[NH+]1CCCCC1)OC(=O)Nc1cccc(Cl)c1 ZINC000016284583 556133348 /nfs/dbraw/zinc/13/33/48/556133348.db2.gz BLMRSHFKJJHNNK-OAQYLSRUSA-N 1 0 484.980 5.545 40 0 JKABRO Clc1ccc([C@H]2[C@H](c3ccccc3)[NH2+][C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000016478158 556139988 /nfs/dbraw/zinc/13/99/88/556139988.db2.gz RWHGNXSPUOHXDW-ZDCRTTOTSA-N 1 0 484.042 8.476 40 0 JKABRO Clc1ccc([C@@H]2[C@H](c3ccccc3)[NH2+][C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000016478155 556140047 /nfs/dbraw/zinc/14/00/47/556140047.db2.gz RWHGNXSPUOHXDW-CEUYOYMZSA-N 1 0 484.042 8.476 40 0 JKABRO O=C(Nc1ccccc1Br)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000016478905 556140326 /nfs/dbraw/zinc/14/03/26/556140326.db2.gz UDHFDLIDVTWXSS-UHFFFAOYSA-N 1 0 463.419 6.156 40 0 JKABRO C[C@H]([NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21)C12CC3CC(CC(C3)C1)C2 ZINC000016576108 556144879 /nfs/dbraw/zinc/14/48/79/556144879.db2.gz NQVLFNJRTJPNHR-BLNXRSMSSA-N 1 0 494.506 8.420 40 0 JKABRO C[C@H]([NH2+]Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21)C12CC3CC(CC(C3)C1)C2 ZINC000016576101 556144925 /nfs/dbraw/zinc/14/49/25/556144925.db2.gz VAZGFFYCMXRIAG-JXBUFBJBSA-N 1 0 460.061 7.767 40 0 JKABRO C[C@@H]([NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000016576152 556145201 /nfs/dbraw/zinc/14/52/01/556145201.db2.gz KDUQDIOOAOEBLZ-ZFGQVMFLSA-N 1 0 488.897 7.376 40 0 JKABRO CCCCOc1ccc(-c2c(=O)n(CC[NH+](C)C)nc(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000016639292 556149390 /nfs/dbraw/zinc/14/93/90/556149390.db2.gz XHOICDJBDGEUDD-UHFFFAOYSA-N 1 0 467.613 5.985 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688586 556151976 /nfs/dbraw/zinc/15/19/76/556151976.db2.gz PLABGNVLEUJIKT-UHFFFAOYSA-N 1 0 494.802 6.643 40 0 JKABRO CCOc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000016688607 556152368 /nfs/dbraw/zinc/15/23/68/556152368.db2.gz BCCDNWLCHUHZCM-QFIPXVFZSA-N 1 0 456.380 5.250 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccccc2Cl)cc(Br)c1OCc1ccccc1 ZINC000016688623 556152390 /nfs/dbraw/zinc/15/23/90/556152390.db2.gz YHMSNYPNQQDYSR-UHFFFAOYSA-N 1 0 460.799 6.370 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Br)c1OCc1ccccc1 ZINC000016688614 556152402 /nfs/dbraw/zinc/15/24/02/556152402.db2.gz SXOXAUDLVKGWNE-UHFFFAOYSA-N 1 0 458.371 5.898 40 0 JKABRO CCOc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000016688654 556152431 /nfs/dbraw/zinc/15/24/31/556152431.db2.gz PWQICZNNSWPNRC-JOCHJYFZSA-N 1 0 490.825 5.903 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCc1ccccc1 ZINC000016688630 556152446 /nfs/dbraw/zinc/15/24/46/556152446.db2.gz RGXMWJYVXHHQNQ-PDGJQCAJSA-N 1 0 454.054 7.156 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1 ZINC000016688615 556152473 /nfs/dbraw/zinc/15/24/73/556152473.db2.gz PRXMDOHGVHPOMV-UHFFFAOYSA-N 1 0 470.407 5.768 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1Cl ZINC000016689254 556152755 /nfs/dbraw/zinc/15/27/55/556152755.db2.gz JQYIOMFBWIBNNX-FRYXCQQQSA-N 1 0 454.054 7.012 40 0 JKABRO CC[NH+](CC)CCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 ZINC000016768359 556158483 /nfs/dbraw/zinc/15/84/83/556158483.db2.gz QZTFGAMUEXMAMH-UHFFFAOYSA-N 1 0 464.411 5.604 40 0 JKABRO CC[N@@H+]1CCC[C@@H](Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc3ccc(Cl)cc32)C1 ZINC000016975446 556193941 /nfs/dbraw/zinc/19/39/41/556193941.db2.gz CLNJAJQEVNAMSW-OAHLLOKOSA-N 1 0 450.801 6.230 40 0 JKABRO CCCCCc1cc(OC(=O)CCC[NH+](CC)CC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@H]21 ZINC000017121338 556219605 /nfs/dbraw/zinc/21/96/05/556219605.db2.gz AQPWWRKGDSHBSA-BJKOFHAPSA-N 1 0 455.683 7.058 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](CC)c3nnnn3C(C)(C)CC)C3CCCCC3)cc2c1 ZINC000013034014 556232216 /nfs/dbraw/zinc/23/22/16/556232216.db2.gz JVPSOHUQVHULHK-DEOSSOPVSA-N 1 0 464.658 5.508 40 0 JKABRO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCCCC2)c(OC)c1 ZINC000026770879 556260792 /nfs/dbraw/zinc/26/07/92/556260792.db2.gz UFGKQZNFFZXSAQ-RUZDIDTESA-N 1 0 464.631 6.210 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063796 556261098 /nfs/dbraw/zinc/26/10/98/556261098.db2.gz NOFGDGZKAWVPNR-HSZRJFAPSA-N 1 0 450.631 5.254 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013064268 556261951 /nfs/dbraw/zinc/26/19/51/556261951.db2.gz FJYRZPNMYSIZMX-VWLOTQADSA-N 1 0 478.641 5.314 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064646 556262248 /nfs/dbraw/zinc/26/22/48/556262248.db2.gz FOJSPEQPQMDTHB-HHHXNRCGSA-N 1 0 484.648 5.466 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064612 556262354 /nfs/dbraw/zinc/26/23/54/556262354.db2.gz PMKCGHPYTSKRLT-SANMLTNESA-N 1 0 476.669 5.923 40 0 JKABRO CC(C)(C)c1ccccc1OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026781413 556262551 /nfs/dbraw/zinc/26/25/51/556262551.db2.gz DRIFTWKSBVXQAX-AREMUKBSSA-N 1 0 458.646 5.131 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065024 556263220 /nfs/dbraw/zinc/26/32/20/556263220.db2.gz WUEJJMHSDSEREO-HSZRJFAPSA-N 1 0 464.658 5.563 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065067 556263751 /nfs/dbraw/zinc/26/37/51/556263751.db2.gz JDTZUKADIUHMFB-SANMLTNESA-N 1 0 484.648 5.466 40 0 JKABRO CC[NH+](CC)CCC(=O)N1N=C(c2ccccc2)C[C@H]1C1=N[C@H](c2ccccc2)N=C1c1ccccc1 ZINC000019074354 556327259 /nfs/dbraw/zinc/32/72/59/556327259.db2.gz ZRYNZQCKUBKUOJ-JTSJOTPCSA-N 1 0 491.639 5.366 40 0 JKABRO Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000030855773 556379849 /nfs/dbraw/zinc/37/98/49/556379849.db2.gz XJMGSDFDROAKJF-FQEVSTJZSA-N 1 0 491.657 5.588 40 0 JKABRO CC1=C[C@@H](C[NH+]2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 ZINC000035442642 560079893 /nfs/dbraw/zinc/07/98/93/560079893.db2.gz ODPZUXQLIQVUEZ-GSDHBNRESA-N 1 0 471.649 5.351 40 0 biogenic,in-vitro JKABRO CCCC[NH2+]C[C@@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000008649011 562948516 /nfs/dbraw/zinc/94/85/16/562948516.db2.gz PFEXDDSOJKRCPF-HSZRJFAPSA-N 1 0 482.468 6.876 40 0 JKABRO COc1ccc(Cl)c(-c2cc(C)c3nc(Nc4ccc(OCC[NH+]5CCCC5)cc4)nnc3c2)c1 ZINC000028702733 563074684 /nfs/dbraw/zinc/07/46/84/563074684.db2.gz OJBBZIACVFADED-UHFFFAOYSA-N 1 0 490.007 5.880 40 0 JKABRO CC(C)(C)c1ccc(-c2nc3c(cccc3N3CC[NH+](Cc4ccc5nccnc5c4)CC3)[nH]2)cc1 ZINC000035923465 563121285 /nfs/dbraw/zinc/12/12/85/563121285.db2.gz AVEVJMZJJJDOCI-UHFFFAOYSA-N 1 0 476.628 5.793 40 0 in-vivo JKABRO Cc1cc2c(cc1Br)C(=O)[C@](C[NH+]1CCCC1)(Sc1ccc(Cl)cc1)CO2 ZINC000055153260 569591002 /nfs/dbraw/zinc/59/10/02/569591002.db2.gz USSKLJUEWVZGCR-OAQYLSRUSA-N 1 0 466.828 5.613 40 0 JKABRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4[N@H+](C)[C@@H](Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000008615756 569592274 /nfs/dbraw/zinc/59/22/74/569592274.db2.gz FBNPCQXAZFRQOI-BXGWUYTNSA-N 1 0 477.821 9.013 40 0 JKABRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1 ZINC000034890041 569669316 /nfs/dbraw/zinc/66/93/16/569669316.db2.gz VNIAYESYWWFSEK-UHFFFAOYSA-N 1 0 489.428 5.132 40 0 JKABRO CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000035031505 569673919 /nfs/dbraw/zinc/67/39/19/569673919.db2.gz MYBALPAZTSJIAM-HOLBEBDISA-N 1 0 464.694 5.232 40 0 JKABRO CN(C)C(=O)C(CC[N@H+]1CC=C(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000065739662 569676412 /nfs/dbraw/zinc/67/64/12/569676412.db2.gz UUHAGHSPKICYQY-UHFFFAOYSA-N 1 0 459.033 5.894 40 0 in-vitro JKABRO CN(C)c1ccc([C@@H]2[C@@H](c3ccccc3)[NH2+][C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000035188545 569677743 /nfs/dbraw/zinc/67/77/43/569677743.db2.gz IUYBJZJUPWWGKT-YAFWASLJSA-N 1 0 492.666 7.889 40 0 JKABRO Cc1ccc(S[C@@]2(C[N@H+]3CCC[C@H](C)C3)COc3cc(C)c(Br)cc3C2=O)cc1 ZINC000035189678 569677919 /nfs/dbraw/zinc/67/79/19/569677919.db2.gz OKVDLFGJKAENGO-XDHUDOTRSA-N 1 0 474.464 5.904 40 0 JKABRO Cc1cc2c(cc1Br)C(=O)[C@@](C[N@H+]1CCC[C@H](C)C1)(Sc1ccccc1)CO2 ZINC000035392017 569687015 /nfs/dbraw/zinc/68/70/15/569687015.db2.gz BJMSWBIHQDIOAG-HJPURHCSSA-N 1 0 460.437 5.596 40 0 JKABRO O=C(Nc1cccc(F)c1)Nc1cccc(Oc2cc([C@H]3CCC[NH2+]C3)nc(-c3ccncc3)n2)c1 ZINC000072341352 569703531 /nfs/dbraw/zinc/70/35/31/569703531.db2.gz WYHOVOSGRHWXJQ-IBGZPJMESA-N 1 0 484.535 5.581 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000084460252 569709285 /nfs/dbraw/zinc/70/92/85/569709285.db2.gz JORKNXLKZARUNW-HHHXNRCGSA-N 1 0 478.600 5.025 40 0 JKABRO C[N@@H+]1CCCC[C@H](n2cc(C(=O)c3ccccc3I)c3ccccc32)C1 ZINC000095705004 569728585 /nfs/dbraw/zinc/72/85/85/569728585.db2.gz GSXZMBIYSUZVEW-INIZCTEOSA-N 1 0 458.343 5.134 40 0 in-vitro JKABRO C[NH+](C)[C@@H]1CCN(C(=O)c2cc(-c3csc(-c4cccc(Cl)c4)n3)n3ccccc23)C1 ZINC000096154885 569736682 /nfs/dbraw/zinc/73/66/82/569736682.db2.gz ASXRKCYUVXULTE-GOSISDBHSA-N 1 0 450.995 5.159 40 0 JKABRO O=S(=O)(Cc1ccccc1)N1CCC[C@]2(CCC[N@@H+]2CC(c2ccccc2)c2ccccc2)C1 ZINC000096214610 569738372 /nfs/dbraw/zinc/73/83/72/569738372.db2.gz PXDOZVQEEAQSSM-GDLZYMKVSA-N 1 0 474.670 5.279 40 0 JKABRO O=C(Cc1ccc(Cl)cc1)N1CCC[C@@]2(CCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)C1 ZINC000096214566 569738381 /nfs/dbraw/zinc/73/83/81/569738381.db2.gz PYVXOAUDNWJGSL-GDLZYMKVSA-N 1 0 459.033 6.207 40 0 JKABRO O=S(=O)(Cc1ccccc1)N1CCC[C@@]2(CCC[N@@H+]2CC(c2ccccc2)c2ccccc2)C1 ZINC000096214611 569738442 /nfs/dbraw/zinc/73/84/42/569738442.db2.gz PXDOZVQEEAQSSM-LJAQVGFWSA-N 1 0 474.670 5.279 40 0 JKABRO CCCC[NH2+]C[C@@H](O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 ZINC000100054860 569752029 /nfs/dbraw/zinc/75/20/29/569752029.db2.gz YLBUTQNEBVPTES-PLAATIRISA-N 1 0 472.843 7.639 40 0 world JKABRO CN1c2ccccc2C(C)(C)/C1=C\C[C@H]1CCC(/C=C/C2=[N+](C)c3ccccc3C2(C)C)=C1Cl ZINC000100074031 569752456 /nfs/dbraw/zinc/75/24/56/569752456.db2.gz DGFWJFGJNVNZFL-RMKXCYGGSA-N 1 0 472.096 7.853 40 0 JKABRO CC[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000038233225 569801166 /nfs/dbraw/zinc/80/11/66/569801166.db2.gz TXVNNFDXQZFMBQ-FMGDEVFLSA-N 1 0 464.993 5.915 40 0 JKABRO COc1cc2c(cc1OC[C@@H]1C[C@H]3C[N@H+](C)C[C@H]3C1)ncnc2Nc1ccc(Cl)c(Cl)c1F ZINC000101781468 569804912 /nfs/dbraw/zinc/80/49/12/569804912.db2.gz HVXKQKFEHMGHSL-QDMKHBRRSA-N 1 0 491.394 5.795 40 0 in-vitro JKABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000038831347 569808557 /nfs/dbraw/zinc/80/85/57/569808557.db2.gz JWIQMZCMRYHDMO-UHFFFAOYSA-N 1 0 460.449 5.118 40 0 JKABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 ZINC000038831358 569808585 /nfs/dbraw/zinc/80/85/85/569808585.db2.gz NBQNHWBNFNREKH-UHFFFAOYSA-N 1 0 474.476 5.508 40 0 JKABRO O=C([C@H]1CCC[N@@H+](Cc2c(Cl)cccc2Cl)C1)N(Cc1ccccc1)Cc1ccccc1 ZINC000038833091 569808758 /nfs/dbraw/zinc/80/87/58/569808758.db2.gz YMVFQVRERUXRLF-QHCPKHFHSA-N 1 0 467.440 6.434 40 0 JKABRO C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(C[N@@H+]2CCC[C@H](C)C2)cc1)c1ccccc1 ZINC000038855987 569808967 /nfs/dbraw/zinc/80/89/67/569808967.db2.gz SUAYVLNUIQOSDK-VXKWHMMOSA-N 1 0 455.602 5.662 40 0 JKABRO C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(C[NH+]2CCC(C)CC2)cc1)c1ccccc1 ZINC000038855980 569808987 /nfs/dbraw/zinc/80/89/87/569808987.db2.gz VOLQHBKBFHXLBV-QFIPXVFZSA-N 1 0 455.602 5.662 40 0 JKABRO O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000038860796 569808989 /nfs/dbraw/zinc/80/89/89/569808989.db2.gz QEROVJACIVGLEM-IBGZPJMESA-N 1 0 455.385 6.636 40 0 JKABRO O=C(NCCSCc1c(Cl)cccc1Cl)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000039742549 569811129 /nfs/dbraw/zinc/81/11/29/569811129.db2.gz BLWUPHSOZSECCO-UHFFFAOYSA-N 1 0 455.426 5.394 40 0 JKABRO Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000039748666 569811201 /nfs/dbraw/zinc/81/12/01/569811201.db2.gz NKFPQLAGHSRYGC-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO O=C(NCCSCc1ccc(Cl)cc1Cl)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000039772014 569811918 /nfs/dbraw/zinc/81/19/18/569811918.db2.gz QHAMDKGIZXPOJA-UHFFFAOYSA-N 1 0 455.426 5.394 40 0 JKABRO O[C@@H](COCC(c1ccccc1)c1ccccc1)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000040373116 569824231 /nfs/dbraw/zinc/82/42/31/569824231.db2.gz IKIGGXWMIKZOCR-AREMUKBSSA-N 1 0 484.562 5.037 40 0 JKABRO CC[NH2+]CCc1ccc(CN(CC)c2cc(OC)ccc2[C@H]2CCc3cc(O)ccc3C2)cc1 ZINC000113351643 569861377 /nfs/dbraw/zinc/86/13/77/569861377.db2.gz SIFNOOUKXBRGGB-SANMLTNESA-N 1 0 458.646 5.852 40 0 JKABRO CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)C[NH2+]6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000118918250 569863336 /nfs/dbraw/zinc/86/33/36/569863336.db2.gz JOQMJOQWYFDNSH-MNTDSAFUSA-N 1 0 457.699 5.938 40 0 JKABRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H]([NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118923187 569863653 /nfs/dbraw/zinc/86/36/53/569863653.db2.gz CACJBZFPYKHUDV-HUYBVNGUSA-N 1 0 455.815 8.962 40 0 JKABRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118923185 569863668 /nfs/dbraw/zinc/86/36/68/569863668.db2.gz CACJBZFPYKHUDV-RTTISAPCSA-N 1 0 455.815 8.962 40 0 JKABRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H]([n+]5ccc6ccccc6c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118925644 569863757 /nfs/dbraw/zinc/86/37/57/569863757.db2.gz ZREHRAZNNWTFMO-MIGPVIQLSA-N 1 0 498.819 9.710 40 0 JKABRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](SC(N)=[NH2+])[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118925978 569863762 /nfs/dbraw/zinc/86/37/62/569863762.db2.gz XEWCCXOFZWMFRK-NLGLWPDPSA-N 1 0 478.787 6.189 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCC(C)CC4)cc3)cc2)cc1C ZINC000216257903 569877997 /nfs/dbraw/zinc/87/79/97/569877997.db2.gz XUJVWHRYZPYEEX-UHFFFAOYSA-N 1 0 491.657 5.588 40 0 JKABRO Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@@H](C)C4)cc3)cc2)c1 ZINC000216328787 569878311 /nfs/dbraw/zinc/87/83/11/569878311.db2.gz VTEBBOHXDUSCRL-OAQYLSRUSA-N 1 0 477.630 5.280 40 0 JKABRO Cc1c(C)n(-c2cccc(Cl)c2)c(C)c1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC[NH+](C)C ZINC000223213917 569903692 /nfs/dbraw/zinc/90/36/92/569903692.db2.gz KCAPJJOVOXMNSW-DQEYMECFSA-N 1 0 482.097 5.375 40 0 JKABRO Cc1c(C)n(-c2cccc(Cl)c2)c(C)c1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC[NH+](C)C ZINC000223213737 569903703 /nfs/dbraw/zinc/90/37/03/569903703.db2.gz KCAPJJOVOXMNSW-JWQCQUIFSA-N 1 0 482.097 5.375 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl ZINC000223218016 569903852 /nfs/dbraw/zinc/90/38/52/569903852.db2.gz AZLNPUAGDVJIIA-FGZHOGPDSA-N 1 0 474.461 5.103 40 0 JKABRO Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1 ZINC000223221077 569903938 /nfs/dbraw/zinc/90/39/38/569903938.db2.gz SKSWRFOVHKEKQO-GOTSBHOMSA-N 1 0 452.649 5.058 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000223241194 569904634 /nfs/dbraw/zinc/90/46/34/569904634.db2.gz BJCYADAYLONDLE-FGZHOGPDSA-N 1 0 473.067 5.403 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000223242118 569904661 /nfs/dbraw/zinc/90/46/61/569904661.db2.gz UEHGOOWIQCLFPR-VXKWHMMOSA-N 1 0 485.451 5.028 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000223242166 569904731 /nfs/dbraw/zinc/90/47/31/569904731.db2.gz UEHGOOWIQCLFPR-YADHBBJMSA-N 1 0 485.451 5.028 40 0 JKABRO Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)o1 ZINC000223244688 569904758 /nfs/dbraw/zinc/90/47/58/569904758.db2.gz JHGQKYAWBIJBST-PKTZIBPZSA-N 1 0 455.027 5.228 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000223244334 569904773 /nfs/dbraw/zinc/90/47/73/569904773.db2.gz QZVVAAMJURMXKC-FGZHOGPDSA-N 1 0 475.445 5.573 40 0 JKABRO Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1Cl ZINC000223246890 569904823 /nfs/dbraw/zinc/90/48/23/569904823.db2.gz DEUKTWFRUWDOBV-PKTZIBPZSA-N 1 0 455.027 5.228 40 0 JKABRO CCCSc1nnc(NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)s1 ZINC000223258550 569905158 /nfs/dbraw/zinc/90/51/58/569905158.db2.gz AWGJQQBGHBIZFY-UHFFFAOYSA-N 1 0 466.676 5.747 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000223282739 569906068 /nfs/dbraw/zinc/90/60/68/569906068.db2.gz GFKJSOXOYPNAJE-LEWJYISDSA-N 1 0 459.040 5.013 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000223285139 569906130 /nfs/dbraw/zinc/90/61/30/569906130.db2.gz URNYESCIVCZACY-SFTDATJTSA-N 1 0 461.418 5.183 40 0 JKABRO COc1ccc(-c2nnc(NC(=O)c3ccc(C[N@@H+]4CCc5ccccc5C4)cc3)s2)cc1 ZINC000223525047 569914522 /nfs/dbraw/zinc/91/45/22/569914522.db2.gz VXGJJNQWVJMSDT-UHFFFAOYSA-N 1 0 456.571 5.024 40 0 JKABRO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000224757812 569956267 /nfs/dbraw/zinc/95/62/67/569956267.db2.gz LRFDKUXPUSIYRF-UHFFFAOYSA-N 1 0 451.035 6.158 40 0 JKABRO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000224790529 569957761 /nfs/dbraw/zinc/95/77/61/569957761.db2.gz UEVSUPIKYMVLJC-UHFFFAOYSA-N 1 0 460.449 5.118 40 0 JKABRO Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)ccc1Br ZINC000224921617 569963473 /nfs/dbraw/zinc/96/34/73/569963473.db2.gz DKVWMGLZEXSQOZ-GOTSBHOMSA-N 1 0 490.430 5.515 40 0 JKABRO O=C(Nc1ccc(N2CCCCC2)cc1)C1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000224968987 569965905 /nfs/dbraw/zinc/96/59/05/569965905.db2.gz UTGYEHKSRAIZIZ-UHFFFAOYSA-N 1 0 456.428 5.290 40 0 JKABRO CC(C)n1c2ccc(NC(=O)c3ccc(C[N@@H+]4CCc5ccccc5C4)cc3)cc2sc1=O ZINC000225132162 569977169 /nfs/dbraw/zinc/97/71/69/569977169.db2.gz VGSIHJCIURDABW-UHFFFAOYSA-N 1 0 457.599 5.455 40 0 JKABRO Cc1ccc2[nH+]c(C)cc(NCCNC(=S)Nc3c(C)cc(Br)cc3C)c2c1 ZINC000225223640 569983630 /nfs/dbraw/zinc/98/36/30/569983630.db2.gz FVYBPZOOLWIIID-UHFFFAOYSA-N 1 0 457.441 5.629 40 0 JKABRO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(OC2CCCC2)cc1 ZINC000225363967 569993110 /nfs/dbraw/zinc/99/31/10/569993110.db2.gz QAEGTXUAISOHKX-SXOMAYOGSA-N 1 0 481.625 5.766 40 0 JKABRO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)C1 ZINC000225523227 570002275 /nfs/dbraw/zinc/00/22/75/570002275.db2.gz BHKKDQPDGOGVNS-NHCUHLMSSA-N 1 0 455.042 6.147 40 0 JKABRO C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)C1 ZINC000225523663 570002284 /nfs/dbraw/zinc/00/22/84/570002284.db2.gz SGJOGBCVJZUUCQ-OAQYLSRUSA-N 1 0 455.042 6.291 40 0 JKABRO C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCC3)cc2)C1 ZINC000225526712 570002555 /nfs/dbraw/zinc/00/25/55/570002555.db2.gz AUSDMFCENYVUGH-NRFANRHFSA-N 1 0 455.042 6.291 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCC2)cc1 ZINC000225526779 570002686 /nfs/dbraw/zinc/00/26/86/570002686.db2.gz GBOBIXZFTZCLCI-NRFANRHFSA-N 1 0 455.042 6.434 40 0 JKABRO C[C@@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)C1 ZINC000225529019 570002891 /nfs/dbraw/zinc/00/28/91/570002891.db2.gz KQYWYTRKJVFSSB-LJQANCHMSA-N 1 0 475.460 6.555 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCC1 ZINC000225529387 570002904 /nfs/dbraw/zinc/00/29/04/570002904.db2.gz MKLLNZKNYWKUFS-UHFFFAOYSA-N 1 0 461.433 6.309 40 0 JKABRO C[C@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)C1 ZINC000225529054 570002915 /nfs/dbraw/zinc/00/29/15/570002915.db2.gz KQYWYTRKJVFSSB-IBGZPJMESA-N 1 0 475.460 6.555 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCC1 ZINC000225529601 570002964 /nfs/dbraw/zinc/00/29/64/570002964.db2.gz UKUVXWLOPBSPHU-UHFFFAOYSA-N 1 0 489.487 7.089 40 0 JKABRO O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000225535918 570003539 /nfs/dbraw/zinc/00/35/39/570003539.db2.gz BSOVMZZSWCOBCM-UHFFFAOYSA-N 1 0 468.626 5.912 40 0 JKABRO C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccccc4F)CCCCC3)cc2)C1 ZINC000225545604 570004457 /nfs/dbraw/zinc/00/44/57/570004457.db2.gz FDYAFCPUPHGYOZ-JOCHJYFZSA-N 1 0 452.614 6.167 40 0 JKABRO C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCCCC3)cc2)C1 ZINC000225548515 570004793 /nfs/dbraw/zinc/00/47/93/570004793.db2.gz LVSNYKZQXWLEKU-QFIPXVFZSA-N 1 0 452.614 6.167 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCC2)cc1)C1(c2ccc(Cl)cc2)CCCCC1 ZINC000225551217 570005007 /nfs/dbraw/zinc/00/50/07/570005007.db2.gz YHMBWSSSZDFANG-UHFFFAOYSA-N 1 0 455.042 6.435 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1 ZINC000225551467 570005128 /nfs/dbraw/zinc/00/51/28/570005128.db2.gz VSYWOMYMCQTMQR-QFIPXVFZSA-N 1 0 469.069 6.824 40 0 JKABRO CC1CC[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)CC1 ZINC000225553671 570005195 /nfs/dbraw/zinc/00/51/95/570005195.db2.gz MIOPVPNBKLIEPC-UHFFFAOYSA-N 1 0 455.042 6.291 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCC2)cc1)C1(c2ccccc2Cl)CCCCC1 ZINC000225554125 570005232 /nfs/dbraw/zinc/00/52/32/570005232.db2.gz XQVAVSKWEMZFEU-UHFFFAOYSA-N 1 0 455.042 6.435 40 0 JKABRO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)C1 ZINC000225553952 570005252 /nfs/dbraw/zinc/00/52/52/570005252.db2.gz NHTUEJMHOJUKMZ-VXKWHMMOSA-N 1 0 469.069 6.537 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 ZINC000225556692 570005464 /nfs/dbraw/zinc/00/54/64/570005464.db2.gz IJOVQMPNBGCDNF-UHFFFAOYSA-N 1 0 489.487 7.089 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1 ZINC000225556406 570005468 /nfs/dbraw/zinc/00/54/68/570005468.db2.gz DJCHBEAIUYDNEA-HXUWFJFHSA-N 1 0 489.487 7.087 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4CCCCCC4)cc3)CCCCC2)cc1 ZINC000225559134 570005680 /nfs/dbraw/zinc/00/56/80/570005680.db2.gz DONDVAUIPHYFOV-UHFFFAOYSA-N 1 0 450.623 5.791 40 0 JKABRO Cc1cccc(C2(C(=O)Nc3ccc(OCCC[N@H+]4CCC[C@@H](C)C4)cc3)CCOCC2)c1 ZINC000225567238 570006292 /nfs/dbraw/zinc/00/62/92/570006292.db2.gz OPRCEEGDDHBDSO-HSZRJFAPSA-N 1 0 450.623 5.183 40 0 JKABRO Cc1cccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCCCCC4)cc3)CCOCC2)c1 ZINC000225567323 570006315 /nfs/dbraw/zinc/00/63/15/570006315.db2.gz BVJQNVXZVYXBJN-UHFFFAOYSA-N 1 0 450.623 5.327 40 0 JKABRO Cc1ccc(C2(C(=O)Nc3ccc(OCCC[N@H+]4CCCC[C@@H]4C)cc3)CCOCC2)cc1 ZINC000225569480 570006470 /nfs/dbraw/zinc/00/64/70/570006470.db2.gz KKOMLVOAFTXZAK-QHCPKHFHSA-N 1 0 450.623 5.325 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1 ZINC000225574708 570006766 /nfs/dbraw/zinc/00/67/66/570006766.db2.gz IZJYKFQFFWEUOJ-NRFANRHFSA-N 1 0 454.586 5.156 40 0 JKABRO C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)C1 ZINC000225574618 570006813 /nfs/dbraw/zinc/00/68/13/570006813.db2.gz ICLXPSCAWQGIJH-NRFANRHFSA-N 1 0 454.586 5.013 40 0 JKABRO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)C1 ZINC000225577298 570006969 /nfs/dbraw/zinc/00/69/69/570006969.db2.gz NHMZONLFSZRYMT-NHCUHLMSSA-N 1 0 471.041 5.384 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1 ZINC000225580416 570007244 /nfs/dbraw/zinc/00/72/44/570007244.db2.gz SITDYVPBGIQWAX-NRFANRHFSA-N 1 0 471.041 5.670 40 0 JKABRO C[C@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCOCC3)cc2)C1 ZINC000225582173 570007424 /nfs/dbraw/zinc/00/74/24/570007424.db2.gz GFOBQOJDSVBRFY-IBGZPJMESA-N 1 0 491.459 5.791 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1 ZINC000225582197 570007447 /nfs/dbraw/zinc/00/74/47/570007447.db2.gz KKKOQBBNVFMWHP-LJQANCHMSA-N 1 0 491.459 5.934 40 0 JKABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000225583068 570007454 /nfs/dbraw/zinc/00/74/54/570007454.db2.gz ZQWHVPUPFMEBIB-RUZDIDTESA-N 1 0 465.707 6.156 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[N@@H+]4CCCC[C@@H]4C)cc3)CCOCC2)cc1 ZINC000225584621 570007713 /nfs/dbraw/zinc/00/77/13/570007713.db2.gz DTVHYRSNAFZWMH-QFIPXVFZSA-N 1 0 466.622 5.025 40 0 JKABRO CCC1(CC)C[C@@H](NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)c2ccccc2O1 ZINC000225647198 570012256 /nfs/dbraw/zinc/01/22/56/570012256.db2.gz ISYQXVFJBIFZJS-SSEXGKCCSA-N 1 0 496.695 6.954 40 0 JKABRO CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCC[NH+]2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000225742304 570019069 /nfs/dbraw/zinc/01/90/69/570019069.db2.gz JQZBNJNIIRVJNX-ZEQRLZLVSA-N 1 0 460.703 6.239 40 0 JKABRO CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCC[NH+]2CCCCCC2)cc1 ZINC000225742675 570019122 /nfs/dbraw/zinc/01/91/22/570019122.db2.gz QROHRBUSNVOYAX-UHFFFAOYSA-N 1 0 460.703 6.528 40 0 JKABRO C[NH+]1CCC(Oc2ccc(CNC(=S)Nc3ccc(CSc4ccccc4)cc3)cc2)CC1 ZINC000225772641 570020832 /nfs/dbraw/zinc/02/08/32/570020832.db2.gz BFMMOVZASAIGQN-UHFFFAOYSA-N 1 0 477.699 5.939 40 0 JKABRO CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000226069776 570035616 /nfs/dbraw/zinc/03/56/16/570035616.db2.gz FCDHOGQSOFOHPM-AREMUKBSSA-N 1 0 486.672 5.118 40 0 JKABRO O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000408778653 570040768 /nfs/dbraw/zinc/04/07/68/570040768.db2.gz JOEWUYWEGSYVCI-UHFFFAOYSA-N 1 0 452.520 6.412 40 0 JKABRO COc1cccc(CNc2nc([C@@H]3C[N@H+](Cc4ccccc4)C[C@@H]3c3ccc(C)o3)cc(=O)[nH]2)c1 ZINC000230035451 570043751 /nfs/dbraw/zinc/04/37/51/570043751.db2.gz ZVLBSDXVCASQTD-RPWUZVMVSA-N 1 0 470.573 5.088 40 0 JKABRO CCOc1cc([C@H]2C=C(c3ccc(Cl)cc3)[NH+]=C3N=CNN32)ccc1OCc1ccc(Cl)cc1 ZINC000408917876 570076063 /nfs/dbraw/zinc/07/60/63/570076063.db2.gz CGXZGJALKASNPI-HSZRJFAPSA-N 1 0 493.394 6.271 40 0 JKABRO COc1ccc(CCCN2C(=O)CCc3c(C)nc([C@@H]4CCC[N@@H+](C5CCCCC5)C4)nc32)cc1 ZINC000257203164 570108815 /nfs/dbraw/zinc/10/88/15/570108815.db2.gz AOXMFCRBTDYRTQ-HSZRJFAPSA-N 1 0 476.665 5.218 40 0 JKABRO CC(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409051414 570110073 /nfs/dbraw/zinc/11/00/73/570110073.db2.gz CIQROTBSYBDHFW-DOYIBCCVSA-O 1 0 481.403 5.133 40 0 JKABRO C[C@H]1CCC[C@H](C)[NH+]1CCCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 ZINC000257209046 570110697 /nfs/dbraw/zinc/11/06/97/570110697.db2.gz BOTISNOPPHCPMC-GOTSBHOMSA-N 1 0 466.641 5.601 40 0 JKABRO C[C@]12C[C@@H]3[NH2+][C@H]1CCC[C@H]2N(C(=O)c1cncc(Cc2cccc(F)c2)c1)[C@H]3Cc1ccccc1 ZINC000257209979 570111128 /nfs/dbraw/zinc/11/11/28/570111128.db2.gz BSQDXYHVHIBGAJ-UFEOFEBPSA-N 1 0 469.604 5.168 40 0 JKABRO CCC(CC)C(=O)N1Cc2ccccc2OC2(CCC([N@H+](C)CC3CCCCCCC3)CC2)C1 ZINC000257212735 570111877 /nfs/dbraw/zinc/11/18/77/570111877.db2.gz CESAQDHFUCXTSO-UHFFFAOYSA-N 1 0 468.726 6.818 40 0 JKABRO Cc1ccc(C[N@@H+]2C[C@H](c3ccccc3)[C@@]3(CN(CC(C)C)C(=O)N3c3ccccc3)C2)cc1 ZINC000257215891 570112848 /nfs/dbraw/zinc/11/28/48/570112848.db2.gz CSBUSAPNPMWCJH-DGPALRBDSA-N 1 0 453.630 5.931 40 0 JKABRO Cc1nccn1Cc1cccc(C(=O)N2CCC(c3cccc(Cc4ccc(F)cc4)n3)CC2)c1 ZINC000257216997 570113246 /nfs/dbraw/zinc/11/32/46/570113246.db2.gz CXAWAFSCDNHSEW-UHFFFAOYSA-N 1 0 468.576 5.385 40 0 JKABRO CC(=O)Nc1cccc([C@@H]2C[N@H+](Cc3ccc(-c4ccccc4)cc3)C[C@]23CCCCC(=O)N3)c1 ZINC000257218084 570113643 /nfs/dbraw/zinc/11/36/43/570113643.db2.gz DBUQRRBOIWIBNL-MFMCTBQISA-N 1 0 467.613 5.340 40 0 JKABRO CC(C)Oc1ccccc1NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)cc2)[NH2+]1 ZINC000257218666 570113712 /nfs/dbraw/zinc/11/37/12/570113712.db2.gz DEANATLEJJOSIW-OPHFCASCSA-N 1 0 481.040 5.904 40 0 JKABRO CC(C)c1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)[NH2+]2)c1 ZINC000257221360 570114417 /nfs/dbraw/zinc/11/44/17/570114417.db2.gz DOSRLWYCZSXAFU-OPXMRZJTSA-N 1 0 483.031 6.380 40 0 JKABRO CC[NH+](CC)CCC[C@@H](C)NC(=O)[C@@]1(Cc2cccc(-c3ccccc3OC)c2)CCCO1 ZINC000257224523 570115390 /nfs/dbraw/zinc/11/53/90/570115390.db2.gz FCDYLUKSDFMZAY-DFHRPNOPSA-N 1 0 452.639 5.081 40 0 JKABRO Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[NH2+][C@@H]2Cc1ccccc1 ZINC000257226016 570116047 /nfs/dbraw/zinc/11/60/47/570116047.db2.gz FIUIAOYAQQEDDJ-FJYFZNAYSA-N 1 0 475.633 5.614 40 0 JKABRO COc1ccc(C[NH+]2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)cc1O ZINC000257229339 570116843 /nfs/dbraw/zinc/11/68/43/570116843.db2.gz FXSHOHKVJQBUHF-UHFFFAOYSA-N 1 0 488.628 5.111 40 0 JKABRO CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2C(=O)c2ccccc2C[NH+]2CCCCC2)n1 ZINC000257243088 570121025 /nfs/dbraw/zinc/12/10/25/570121025.db2.gz IFKGXOIIINKSJF-AREMUKBSSA-N 1 0 469.633 5.173 40 0 JKABRO CCCc1cnc(Nc2cc(C)[nH+]c([C@@H]3CCN(C(=O)c4n[nH]c5ccc(C)cc54)C3)c2)s1 ZINC000257245778 570121881 /nfs/dbraw/zinc/12/18/81/570121881.db2.gz IRACOQPUQSXJQP-QGZVFWFLSA-N 1 0 460.607 5.357 40 0 JKABRO CCCc1cnc(Nc2cc(C)[nH+]c([C@H]3CCN(C(=O)c4n[nH]c5ccc(C)cc54)C3)c2)s1 ZINC000257245777 570121888 /nfs/dbraw/zinc/12/18/88/570121888.db2.gz IRACOQPUQSXJQP-KRWDZBQOSA-N 1 0 460.607 5.357 40 0 JKABRO O=C(c1ccc(OCC[NH+]2CCCC2)cc1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257246861 570122194 /nfs/dbraw/zinc/12/21/94/570122194.db2.gz IWDPLUKIIYHOIV-VWLOTQADSA-N 1 0 477.008 5.249 40 0 JKABRO O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CC[C@H]1N(CCc1c[nH]c2ccccc12)Cc1ccccc1F ZINC000257247611 570122535 /nfs/dbraw/zinc/12/25/35/570122535.db2.gz IZTBHVFSMKYLMN-MPFGFTFXSA-N 1 0 457.593 5.033 40 0 JKABRO CCc1ccc([C@H]2C[N@H+](Cc3ccc(-c4ccccc4C)cc3)[C@@H]3CCN(C(=O)COC)C[C@@H]32)cc1 ZINC000257257226 570125375 /nfs/dbraw/zinc/12/53/75/570125375.db2.gz KOQISQYGNNHOQY-JFHPUIQFSA-N 1 0 482.668 5.687 40 0 JKABRO CCCCC[C@]1(O)CCN(CC(=O)Nc2nc3ccc(Cl)cc3s2)C[C@@H]1Oc1ccccc1 ZINC000257257312 570125379 /nfs/dbraw/zinc/12/53/79/570125379.db2.gz KOZXVFCULGNNJW-DHLKQENFSA-N 1 0 488.053 5.353 40 0 JKABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1 ZINC000257261789 570126843 /nfs/dbraw/zinc/12/68/43/570126843.db2.gz LIVPFFRTAUNRCM-UHFFFAOYSA-N 1 0 461.009 5.413 40 0 JKABRO CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CC[N@H+](Cc2cn(C(C)C)c3ccccc23)C1 ZINC000257277679 570131875 /nfs/dbraw/zinc/13/18/75/570131875.db2.gz NYYOJJZPZCJCIX-FQEVSTJZSA-N 1 0 459.659 6.565 40 0 JKABRO COc1ccc(-c2cccc([C@@H]3OCC[C@@]4(NC(C)=O)[C@H]3C[C@@H]3C[C@H]4[C@@H](C)[NH2+]C3(C)C)c2)cc1 ZINC000257278796 570132333 /nfs/dbraw/zinc/13/23/33/570132333.db2.gz ODSGTJMZJLMCQE-OOTSGESESA-N 1 0 462.634 5.111 40 0 JKABRO CC(C)c1nccn1CCC(=O)N1CCCC[C@H]1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 ZINC000257281117 570132949 /nfs/dbraw/zinc/13/29/49/570132949.db2.gz ONRZJEPNLYFOQN-FQEVSTJZSA-N 1 0 486.542 5.208 40 0 JKABRO C[NH+](C)CCOc1ccc(C(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)cc1 ZINC000257290182 570135590 /nfs/dbraw/zinc/13/55/90/570135590.db2.gz QBXMMWXIJZPPIH-QHCPKHFHSA-N 1 0 486.538 5.403 40 0 JKABRO CCc1ccc([C@H]2C[N@H+](Cc3cccc(-c4ccccc4OC)c3)[C@@H]3CCN(C(=O)COC)C[C@@H]32)cc1 ZINC000257290387 570135726 /nfs/dbraw/zinc/13/57/26/570135726.db2.gz QCTXEPUSBUCTHD-IDZRBWSNSA-N 1 0 498.667 5.388 40 0 JKABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC(c2nccnc2Oc2cccc(F)c2)CC1 ZINC000257297257 570137593 /nfs/dbraw/zinc/13/75/93/570137593.db2.gz RGNGJVVGAPWTGS-UHFFFAOYSA-N 1 0 460.553 5.024 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)NC3CCC(C)(C)CC3)[NH2+][C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257299879 570138394 /nfs/dbraw/zinc/13/83/94/570138394.db2.gz RSASOXPAKDNWBC-PMVMPFDFSA-N 1 0 490.614 5.929 40 0 JKABRO OCCC[N@@H+](Cc1ccc(OCc2ccccn2)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257303791 570139494 /nfs/dbraw/zinc/13/94/94/570139494.db2.gz SISWCLYLZBVOGI-SANMLTNESA-N 1 0 495.623 5.014 40 0 JKABRO Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3ccc(C[NH+]4CCCCC4)cc3)n2)nc1 ZINC000257312753 570142253 /nfs/dbraw/zinc/14/22/53/570142253.db2.gz UPJNCGCKMNMZNI-SANMLTNESA-N 1 0 483.616 5.001 40 0 JKABRO Cn1cc(CCC(=O)N2CCC[C@H]2c2ccc(C[NH2+]C3Cc4ccccc4C3)cn2)c2ccccc21 ZINC000257317749 570143812 /nfs/dbraw/zinc/14/38/12/570143812.db2.gz VKYWSRSJGLKTNK-PMERELPUSA-N 1 0 478.640 5.127 40 0 JKABRO CCN(C(=O)c1cccc(OCc2cccc(F)c2)c1)[C@@H]1CCOC2(CC[NH+](C(C)C)CC2)C1 ZINC000257321022 570144830 /nfs/dbraw/zinc/14/48/30/570144830.db2.gz VZSQOUFXZFASBM-RUZDIDTESA-N 1 0 468.613 5.289 40 0 JKABRO CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CC[NH+](Cc2cn(C)c3ccccc23)CC1 ZINC000257322886 570145426 /nfs/dbraw/zinc/14/54/26/570145426.db2.gz WHUXNRNKSDIKAM-UHFFFAOYSA-N 1 0 495.667 5.888 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(F)c3)[NH2+][C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257327316 570146664 /nfs/dbraw/zinc/14/66/64/570146664.db2.gz XAXNXSRMWFIQDE-WTNAPCKOSA-N 1 0 458.940 5.395 40 0 JKABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2ccc(C(F)(F)F)cc2)C1 ZINC000257328024 570146932 /nfs/dbraw/zinc/14/69/32/570146932.db2.gz XDUUEXBNJNSHEV-JWQCQUIFSA-N 1 0 484.518 5.090 40 0 JKABRO CCc1ccc([C@H]2C[N@H+](Cc3ccc(-c4ccccc4OC)cc3)[C@@H]3CCN(C(=O)COC)C[C@@H]32)cc1 ZINC000257330379 570147669 /nfs/dbraw/zinc/14/76/69/570147669.db2.gz XOCSBPBQGNXVKC-IDZRBWSNSA-N 1 0 498.667 5.388 40 0 JKABRO C[C@@]12C[C@H]3[C@H](Cc4ccccc4)[NH2+][C@@H]1CCCC[C@@H]2N3C(=O)c1ccnc(Cc2ccccc2)c1 ZINC000257332581 570148344 /nfs/dbraw/zinc/14/83/44/570148344.db2.gz XXXUUDIZXXFEIZ-SQQOACJHSA-N 1 0 465.641 5.419 40 0 JKABRO C[NH+](C)Cc1ccc(-c2cn(C(=O)OC(C)(C)C)nc2[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1 ZINC000257333757 570148697 /nfs/dbraw/zinc/14/86/97/570148697.db2.gz YCXXNKLETLJESF-NRFANRHFSA-N 1 0 484.641 5.509 40 0 JKABRO C[NH+](C)Cc1ccc(-c2cn(C(=O)OC(C)(C)C)nc2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1 ZINC000257333758 570148706 /nfs/dbraw/zinc/14/87/06/570148706.db2.gz YCXXNKLETLJESF-OAQYLSRUSA-N 1 0 484.641 5.509 40 0 JKABRO Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCC[N@H+](Cc3cccc(Cl)c3)C2)ccc1Cl ZINC000257336173 570149300 /nfs/dbraw/zinc/14/93/00/570149300.db2.gz YNLZLHUWWAZCRD-SANMLTNESA-N 1 0 491.459 5.212 40 0 JKABRO Cc1ccsc1C[NH+]1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 ZINC000257340277 570150590 /nfs/dbraw/zinc/15/05/90/570150590.db2.gz ZFHULBFGWGYVLA-UHFFFAOYSA-N 1 0 462.659 5.766 40 0 JKABRO C[NH+](C)Cc1cccc(-c2cn(C(=O)OC(C)(C)C)nc2[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 ZINC000257341437 570150786 /nfs/dbraw/zinc/15/07/86/570150786.db2.gz ZKIHLLROIJALLW-NRFANRHFSA-N 1 0 484.641 5.509 40 0 JKABRO Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCC[NH+]4CCC(C)CC4)CCOCC3)c2)c1 ZINC000257341781 570150887 /nfs/dbraw/zinc/15/08/87/570150887.db2.gz ZLYAHKFHMVEXBQ-UHFFFAOYSA-N 1 0 462.678 5.548 40 0 JKABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccc(Cl)cc2)Cc2cccc3[nH]ccc32)C1 ZINC000257341674 570150904 /nfs/dbraw/zinc/15/09/04/570150904.db2.gz ZLJSXBRGIXWFOR-KAYWLYCHSA-N 1 0 490.003 5.205 40 0 JKABRO CC1(C(=O)N2CCC(c3nccnc3Oc3cccc(F)c3)CC2)CC[NH+](C2CCCC2)CC1 ZINC000257342305 570151014 /nfs/dbraw/zinc/15/10/14/570151014.db2.gz ZOBXLIGXHKKJOA-UHFFFAOYSA-N 1 0 466.601 5.159 40 0 JKABRO CC(=O)Nc1ccc(NC(=O)C[N@H+]2C[C@@H]3[C@@H](Cc4ccc(Cl)cc4)CC[C@@H]3C2)c(Cl)c1 ZINC000257342623 570151143 /nfs/dbraw/zinc/15/11/43/570151143.db2.gz ZPLQDXFZJNQLDF-DBXWQHBBSA-N 1 0 460.405 5.091 40 0 JKABRO C[N@H+](Cc1ccccc1)[C@H]1CC[C@H](N(Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)[C@H]1O ZINC000257343060 570151271 /nfs/dbraw/zinc/15/12/71/570151271.db2.gz ZRIDYWDFRAJJRG-DTXPUJKBSA-N 1 0 456.674 6.010 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)[NH2+][C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257344674 570151798 /nfs/dbraw/zinc/15/17/98/570151798.db2.gz ZYGHFYPZQAXWNT-WTNAPCKOSA-N 1 0 475.395 5.910 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)[NH2+][C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257344673 570151817 /nfs/dbraw/zinc/15/18/17/570151817.db2.gz ZYGHFYPZQAXWNT-HSQYWUDLSA-N 1 0 475.395 5.910 40 0 JKABRO Cc1cccc(C2(C(=O)Nc3ccc(OCCC[N@H+]4CCCC[C@H]4C)cc3)CCOCC2)c1 ZINC000260812487 570158964 /nfs/dbraw/zinc/15/89/64/570158964.db2.gz CWDNGGFPYGHBKZ-HSZRJFAPSA-N 1 0 450.623 5.325 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[N@@H+]4CCC[C@H](C)C4)cc3)CCCC2)cc1 ZINC000260812540 570158984 /nfs/dbraw/zinc/15/89/84/570158984.db2.gz FUCOCXPZBFRFDO-QFIPXVFZSA-N 1 0 450.623 5.647 40 0 JKABRO Cc1cccc(C2(C(=O)Nc3ccc(OCCC[N@H+]4CCC[C@H](C)C4)cc3)CCOCC2)c1 ZINC000260816726 570159234 /nfs/dbraw/zinc/15/92/34/570159234.db2.gz OPRCEEGDDHBDSO-QHCPKHFHSA-N 1 0 450.623 5.183 40 0 JKABRO O=C(NCCSCc1ccc(Cl)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000409186019 570160698 /nfs/dbraw/zinc/16/06/98/570160698.db2.gz VEDOTZVDDHXDLX-UHFFFAOYSA-N 1 0 493.116 6.458 40 0 JKABRO CC(C)(C)OC(=O)N1Cc2sc(Br)nc2C2(CC[NH+](Cc3ccccc3)CC2)C1 ZINC000306137074 570178626 /nfs/dbraw/zinc/17/86/26/570178626.db2.gz QKXCKHKLHGSENZ-UHFFFAOYSA-N 1 0 478.456 5.190 40 0 JKABRO O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000408564570 570202793 /nfs/dbraw/zinc/20/27/93/570202793.db2.gz WVKIKQITHIXJRR-UHFFFAOYSA-N 1 0 453.586 5.123 40 0 JKABRO C=C1[NH+]=C(SCc2cccc(F)c2)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000409331300 570204352 /nfs/dbraw/zinc/20/43/52/570204352.db2.gz ABRDELALSNMAOU-LJQANCHMSA-N 1 0 463.372 5.359 40 0 JKABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1 ZINC000408572550 570204981 /nfs/dbraw/zinc/20/49/81/570204981.db2.gz JUTLLCYYHSKPJV-UHFFFAOYSA-N 1 0 488.371 5.044 40 0 JKABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]Cc3cccs3)C[C@@H](c3ccccc3)N21 ZINC000012603104 291585333 /nfs/dbraw/zinc/58/53/33/291585333.db2.gz SRWNJDQBBOTCLI-IWRQBJDLSA-N 1 0 471.626 5.364 40 0 biogenic,in-vitro JKABRO O=C1Nc2ccc(Cl)c3c2[C@]1(CCCC[N@H+]1CC=C(c2ccc(Cl)cc2)CC1)CCC3 ZINC000001910863 194155367 /nfs/dbraw/zinc/15/53/67/194155367.db2.gz SBTRHJHOLCAPFT-SANMLTNESA-N 1 0 455.429 6.479 40 0 in-vitro JKABRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2sc3ccccc3c2Cl)c1 ZINC000020608882 195182364 /nfs/dbraw/zinc/18/23/64/195182364.db2.gz BBQZIPODMFYCJH-UHFFFAOYSA-N 1 0 472.010 5.126 40 0 JKABRO O=S(=O)(N[C@@H](c1ccccc1)[C@H]([NH2+]Cc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 ZINC000059121206 195389222 /nfs/dbraw/zinc/38/92/22/195389222.db2.gz LODWKVPWTJFICS-SXOMAYOGSA-N 1 0 477.029 5.891 40 0 JKABRO CC(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409051421 195502182 /nfs/dbraw/zinc/50/21/82/195502182.db2.gz CIQROTBSYBDHFW-GPNVRLGVSA-O 1 0 481.403 5.133 40 0 JKABRO CC(C)c1ccc(OCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c(Br)c1 ZINC000044874942 519837987 /nfs/dbraw/zinc/83/79/87/519837987.db2.gz GDWCLFQFBMGGPZ-UHFFFAOYSA-N 1 0 459.428 5.254 40 0 JKABRO CCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000016687987 519897562 /nfs/dbraw/zinc/89/75/62/519897562.db2.gz KKDQHFJKJDTMIR-UHFFFAOYSA-N 1 0 491.253 6.250 40 0 JKABRO CCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000016638529 520225027 /nfs/dbraw/zinc/22/50/27/520225027.db2.gz FSHFOMTXWKTNDM-UHFFFAOYSA-N 1 0 475.254 7.013 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCc1ccc(Cl)cc1Cl ZINC000016689126 520708481 /nfs/dbraw/zinc/70/84/81/520708481.db2.gz LGDMLPRWWWNVMT-ZBZKZAQZSA-N 1 0 488.499 7.810 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016688457 520709166 /nfs/dbraw/zinc/70/91/66/520709166.db2.gz HAMKEAGDWVURBL-ILGMFUTISA-N 1 0 488.499 7.810 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCc1ccccc1Cl ZINC000016689257 520709317 /nfs/dbraw/zinc/70/93/17/520709317.db2.gz ASDXLIRGKKNXFL-ILGMFUTISA-N 1 0 454.054 7.156 40 0 JKABRO CCOc1cc(C[NH2+]C2CCCCCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688564 520710574 /nfs/dbraw/zinc/71/05/74/520710574.db2.gz SXITWPRLTFYMQL-UHFFFAOYSA-N 1 0 456.841 7.437 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688580 520715765 /nfs/dbraw/zinc/71/57/65/520715765.db2.gz XXDHTUVAWUMYFW-UHFFFAOYSA-N 1 0 482.810 7.096 40 0 JKABRO CCOc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1F ZINC000016688746 520715787 /nfs/dbraw/zinc/71/57/87/520715787.db2.gz UKKYGEHEFOZQSF-UHFFFAOYSA-N 1 0 452.957 6.270 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688582 520717581 /nfs/dbraw/zinc/71/75/81/520717581.db2.gz KAGJCJPSBLTXOZ-UHFFFAOYSA-N 1 0 464.820 6.957 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000016688728 520717785 /nfs/dbraw/zinc/71/77/85/520717785.db2.gz PLGZFJKJTTVAEZ-UHFFFAOYSA-N 1 0 458.371 5.898 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016688466 520717806 /nfs/dbraw/zinc/71/78/06/520717806.db2.gz TZTJAXBIHQPFSN-UHFFFAOYSA-N 1 0 490.427 6.321 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000016689147 520717849 /nfs/dbraw/zinc/71/78/49/520717849.db2.gz GSQDXQFDNXDCGF-UHFFFAOYSA-N 1 0 460.401 6.312 40 0 JKABRO CCOc1cc(C[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688539 520717906 /nfs/dbraw/zinc/71/79/06/520717906.db2.gz ZXDYMEDKTQMGSM-GFCCVEGCSA-N 1 0 463.199 5.204 40 0 JKABRO CCOc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688565 520719010 /nfs/dbraw/zinc/71/90/10/520719010.db2.gz QZYXGTPHCWWQCI-JOCHJYFZSA-N 1 0 480.819 6.448 40 0 JKABRO CCOc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000016688713 520719136 /nfs/dbraw/zinc/71/91/36/520719136.db2.gz KRYDNCXBOXJGBS-JOCHJYFZSA-N 1 0 474.370 5.389 40 0 JKABRO CCOc1cc(C[NH2+]C[C@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688542 520719732 /nfs/dbraw/zinc/71/97/32/520719732.db2.gz ZYSQTFQFKYMPKV-QGZVFWFLSA-N 1 0 489.237 6.002 40 0 JKABRO CCOc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688484 520720719 /nfs/dbraw/zinc/72/07/19/520720719.db2.gz LSJKIERVLXBRTR-JOCHJYFZSA-N 1 0 474.370 5.389 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000016689161 520723488 /nfs/dbraw/zinc/72/34/88/520723488.db2.gz LUMAYKSBPZXGKC-UHFFFAOYSA-N 1 0 450.793 6.914 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccccc2Cl)cc(Cl)c1OCc1ccccc1Cl ZINC000016688701 520723550 /nfs/dbraw/zinc/72/35/50/520723550.db2.gz XNVXWLZNIWVDHK-UHFFFAOYSA-N 1 0 450.793 6.914 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccccc2Cl)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688505 520723914 /nfs/dbraw/zinc/72/39/14/520723914.db2.gz HGIRESSALWGCKU-UHFFFAOYSA-N 1 0 478.789 6.509 40 0 JKABRO CCOc1cc(C[NH2+]Cc2cccnc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688556 520724391 /nfs/dbraw/zinc/72/43/91/520724391.db2.gz CAJHDQWUAANKLI-UHFFFAOYSA-N 1 0 496.232 6.418 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000016688675 520724504 /nfs/dbraw/zinc/72/45/04/520724504.db2.gz ZPHLZWNBSFFIBP-UHFFFAOYSA-N 1 0 460.799 6.370 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccccc2Cl)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688450 520724762 /nfs/dbraw/zinc/72/47/62/520724762.db2.gz WNOWUXBDULUUPX-UHFFFAOYSA-N 1 0 495.244 7.023 40 0 JKABRO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCc1ccccc1F ZINC000016605827 522443078 /nfs/dbraw/zinc/44/30/78/522443078.db2.gz RLWNCTDAFZYZCN-YFKJYVEOSA-N 1 0 458.017 6.905 40 0 JKABRO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccccc1 ZINC000016195709 522453546 /nfs/dbraw/zinc/45/35/46/522453546.db2.gz GYPZNXFWTKUMRH-UHFFFAOYSA-N 1 0 465.391 5.850 40 0 JKABRO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016195640 522453773 /nfs/dbraw/zinc/45/37/73/522453773.db2.gz IRFAEHBZTWHCDC-UHFFFAOYSA-N 1 0 489.830 7.048 40 0 JKABRO COc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195435 522461826 /nfs/dbraw/zinc/46/18/26/522461826.db2.gz VXJYLPHLZYVATJ-NRFANRHFSA-N 1 0 476.798 5.513 40 0 JKABRO COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195459 522463690 /nfs/dbraw/zinc/46/36/90/522463690.db2.gz UFARVAOAVGLHQB-UHFFFAOYSA-N 1 0 490.781 5.709 40 0 JKABRO COc1cc(C[NH2+]Cc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195457 522465511 /nfs/dbraw/zinc/46/55/11/522465511.db2.gz ALIJAKKDGUOHQT-UHFFFAOYSA-N 1 0 464.762 6.119 40 0 JKABRO COc1cc(C[NH2+]Cc2ccccc2Cl)cc(Br)c1OCc1ccccc1F ZINC000016195872 522467860 /nfs/dbraw/zinc/46/78/60/522467860.db2.gz WKBADGRGKGNWFP-UHFFFAOYSA-N 1 0 464.762 6.119 40 0 JKABRO COc1cc(C[NH2+]Cc2ccccc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016195653 522468954 /nfs/dbraw/zinc/46/89/54/522468954.db2.gz XWYHZFMQDNEPIH-UHFFFAOYSA-N 1 0 471.211 7.178 40 0 JKABRO COc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCc2ccccc2-3)c(OC)c1 ZINC000026441681 523074328 /nfs/dbraw/zinc/07/43/28/523074328.db2.gz XICWPXLDFCEIMU-UHFFFAOYSA-N 1 0 462.367 5.299 40 0 JKABRO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccccc4C)n3)cn2)cc1 ZINC000049155263 523747880 /nfs/dbraw/zinc/74/78/80/523747880.db2.gz PJDORSYHNGTMJZ-QHCPKHFHSA-N 1 0 469.545 5.038 40 0 biogenic,in-vitro JKABRO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)cc1 ZINC000016216578 523974866 /nfs/dbraw/zinc/97/48/66/523974866.db2.gz JIQGZZXVVHNLIJ-UHFFFAOYSA-N 1 0 474.370 5.517 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1OC ZINC000016227406 523975385 /nfs/dbraw/zinc/97/53/85/523975385.db2.gz RCQRXEXLHJXCMX-UHFFFAOYSA-N 1 0 490.825 6.031 40 0 JKABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)cc2)C1 ZINC000020459497 524232213 /nfs/dbraw/zinc/23/22/13/524232213.db2.gz DOGKHGIWAOBWFA-LJQANCHMSA-N 1 0 498.048 5.625 40 0 JKABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCCSCc3c(Cl)cccc3Cl)cc2)C1 ZINC000044786599 524232733 /nfs/dbraw/zinc/23/27/33/524232733.db2.gz BXJICBULCJTMQR-QGZVFWFLSA-N 1 0 451.463 5.889 40 0 JKABRO C[C@]12CC3CC([NH2+]Cc4cc(Br)ccc4OCc4ccc(Cl)cc4)(C1)C[C@@](C)(C3)C2 ZINC000016605858 525341190 /nfs/dbraw/zinc/34/11/90/525341190.db2.gz DRUJDHCYIBFHRD-JZHSQQRGSA-N 1 0 488.897 7.520 40 0 JKABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000044857204 526656129 /nfs/dbraw/zinc/65/61/29/526656129.db2.gz XXTOCHBHBAIYHO-UHFFFAOYSA-N 1 0 451.035 6.158 40 0 JKABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000044873364 526657570 /nfs/dbraw/zinc/65/75/70/526657570.db2.gz DKBCHLPDZLRHLH-SSEXGKCCSA-N 1 0 499.680 5.377 40 0 JKABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(OCCSc2ccccc2)cc1 ZINC000044875212 526657657 /nfs/dbraw/zinc/65/76/57/526657657.db2.gz KAADNNLNSOBRSE-UHFFFAOYSA-N 1 0 460.643 5.774 40 0 JKABRO Clc1ccc(COc2ccc(Cl)cc2C[NH2+]CCc2c[nH]c3ccccc23)c(Cl)c1 ZINC000016525346 526951716 /nfs/dbraw/zinc/95/17/16/526951716.db2.gz CJQBKLFRUHGJEP-UHFFFAOYSA-N 1 0 459.804 7.039 40 0 JKABRO Clc1ccc(COc2ccc(Br)cc2C[NH2+]Cc2ccc3c(c2)OCO3)c(Cl)c1 ZINC000016431130 526951893 /nfs/dbraw/zinc/95/18/93/526951893.db2.gz WZSQSVAFCHFQSR-UHFFFAOYSA-N 1 0 495.200 6.353 40 0 JKABRO CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1Cc1nccc2cc(OC)c(OC)cc21 ZINC000000898518 553833114 /nfs/dbraw/zinc/83/31/14/553833114.db2.gz MBYXEBXZARTUSS-IOZGHAEBSA-N 1 0 476.617 5.457 40 0 biogenic,in-vitro JKABRO CCc1cc([C@H](c2ccc(SC)cc2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001298702 553940679 /nfs/dbraw/zinc/94/06/79/553940679.db2.gz AACMGWXZRLKJGU-VWLOTQADSA-N 1 0 479.715 6.012 40 0 JKABRO CCc1cc([C@@H](c2ccc(SC)cc2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001298701 553940782 /nfs/dbraw/zinc/94/07/82/553940782.db2.gz AACMGWXZRLKJGU-RUZDIDTESA-N 1 0 479.715 6.012 40 0 JKABRO CCc1cc([C@@H](c2ccc(Cl)cc2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001298742 553940983 /nfs/dbraw/zinc/94/09/83/553940983.db2.gz VHIOAGCNDDRPBA-XMMPIXPASA-N 1 0 468.066 5.943 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000001325939 553942132 /nfs/dbraw/zinc/94/21/32/553942132.db2.gz ZGUFGJSQCKAGRG-HSZRJFAPSA-N 1 0 462.663 5.137 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000001325953 553942192 /nfs/dbraw/zinc/94/21/92/553942192.db2.gz PAWWRYAYPOOXLI-QFIPXVFZSA-N 1 0 469.054 5.173 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000001325981 553942242 /nfs/dbraw/zinc/94/22/42/553942242.db2.gz SAJWDJFJQCROHE-DEOSSOPVSA-N 1 0 462.663 5.137 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cc(C)ccc1C ZINC000001332268 553947297 /nfs/dbraw/zinc/94/72/97/553947297.db2.gz OLUCRHSOSJFOKD-XMMPIXPASA-N 1 0 476.690 5.445 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000001332245 553947305 /nfs/dbraw/zinc/94/73/05/553947305.db2.gz XTQODDXUJZLQJK-DEOSSOPVSA-N 1 0 462.663 5.137 40 0 JKABRO COc1cccc(-c2cc3nc4c(c(NC5CC[NH+](Cc6ccccc6)CC5)n3n2)CCCC4)c1 ZINC000001341741 553954657 /nfs/dbraw/zinc/95/46/57/553954657.db2.gz BELQOASBLBFXMM-UHFFFAOYSA-N 1 0 467.617 5.360 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001353323 553956404 /nfs/dbraw/zinc/95/64/04/553956404.db2.gz VLXCNDSMTUSYPT-JOCHJYFZSA-N 1 0 452.986 5.008 40 0 JKABRO c1ccc2[nH]c(CSc3nc4ccccc4nc3N3CC[NH+](C4CCCCC4)CC3)nc2c1 ZINC000001355950 553957709 /nfs/dbraw/zinc/95/77/09/553957709.db2.gz MQJGAPOEIDKSIH-UHFFFAOYSA-N 1 0 458.635 5.253 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001371584 553961781 /nfs/dbraw/zinc/96/17/81/553961781.db2.gz GMWACHHFMHQJCL-HSZRJFAPSA-N 1 0 467.013 5.317 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001371580 553961852 /nfs/dbraw/zinc/96/18/52/553961852.db2.gz NVNRXEXUWBUUED-OAQYLSRUSA-N 1 0 467.013 5.317 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375559 553963578 /nfs/dbraw/zinc/96/35/78/553963578.db2.gz OXFLCSCCWDLALF-DEOSSOPVSA-N 1 0 472.637 5.082 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375420 553963592 /nfs/dbraw/zinc/96/35/92/553963592.db2.gz VYRGYCQBBZLLAJ-QFIPXVFZSA-N 1 0 478.666 5.492 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001378304 553965009 /nfs/dbraw/zinc/96/50/09/553965009.db2.gz RBBKKKBZLBBPOQ-JOCHJYFZSA-N 1 0 452.986 5.008 40 0 JKABRO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCC(C)CC2)c1C ZINC000001448869 553973381 /nfs/dbraw/zinc/97/33/81/553973381.db2.gz UTUOJZYOAWQLRV-JOCHJYFZSA-N 1 0 476.564 7.050 40 0 JKABRO Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCCCC2)c1C ZINC000001448868 553973405 /nfs/dbraw/zinc/97/34/05/553973405.db2.gz MYTWWXZAYQJUII-NRFANRHFSA-N 1 0 462.537 6.804 40 0 JKABRO CC[NH+](CC)CCC[C@@H](C)Nc1cc(C)nc(NC(=N)Nc2ccc(Cl)c(Cl)c2)n1 ZINC000001555705 553977955 /nfs/dbraw/zinc/97/79/55/553977955.db2.gz DOIKXOMCWDUHTD-CQSZACIVSA-N 1 0 452.434 5.473 40 0 JKABRO CC[NH+](CC)CCC[C@H](C)Nc1cc(C)nc(Nc2nc3cc(Cl)c(Cl)cc3[nH]2)n1 ZINC000001555745 553977976 /nfs/dbraw/zinc/97/79/76/553977976.db2.gz DMSSJMWSFBQXLA-ZDUSSCGKSA-N 1 0 450.418 5.634 40 0 JKABRO COc1ccc(-c2cc(-c3ccc(OC)cc3OC)[n+](C)c(-c3ccc(OC)cc3OC)c2)cc1 ZINC000001564268 553978380 /nfs/dbraw/zinc/97/83/80/553978380.db2.gz VUNQXBLKTMMWKG-UHFFFAOYSA-N 1 0 472.561 5.555 40 0 JKABRO O[C@@H](c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCC[NH2+]1 ZINC000001568015 553978390 /nfs/dbraw/zinc/97/83/90/553978390.db2.gz QFSFJKOAOYSRNK-REWPJTCUSA-N 1 0 480.452 6.629 40 0 JKABRO CC[C@H](C)N1CN(c2ccccc2)C2(CC[NH+](CCCSc3ccc(F)cc3)CC2)C1=O ZINC000001641820 553981096 /nfs/dbraw/zinc/98/10/96/553981096.db2.gz DVXOLMIHFBKPRK-NRFANRHFSA-N 1 0 455.643 5.247 40 0 JKABRO CCCC[NH+](CCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(OC)ccc(OC)c12 ZINC000001726813 553984590 /nfs/dbraw/zinc/98/45/90/553984590.db2.gz KPOILTSCJDYLEH-QHCPKHFHSA-N 1 0 471.041 6.508 40 0 JKABRO O=C(N[C@@H](OC[C@H]1CCC[N@@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 ZINC000002129638 554059629 /nfs/dbraw/zinc/05/96/29/554059629.db2.gz OXYYGWFHYWELQU-KYJSFNMBSA-N 1 0 454.225 5.047 40 0 JKABRO CC[NH+](CC)CCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F ZINC000002754851 554327972 /nfs/dbraw/zinc/32/79/72/554327972.db2.gz XCWMALQKDHTIRL-HZPDHXFCSA-N 1 0 492.373 5.312 40 0 JKABRO COc1cc(C(=O)OCCC[NH2+]CCC(c2ccccc2)c2ccccc2)cc(OC)c1OC ZINC000004213776 554476351 /nfs/dbraw/zinc/47/63/51/554476351.db2.gz IFYJCDHOWBSELI-UHFFFAOYSA-N 1 0 463.574 5.071 40 0 in-man JKABRO COc1ccc(CC[NH+]2[C@H](CC(=O)c3ccccc3)CCC[C@H]2CC(=O)c2ccccc2)cc1OC ZINC000004974263 554484527 /nfs/dbraw/zinc/48/45/27/554484527.db2.gz YKGUBONTOOBZNT-SVBPBHIXSA-N 1 0 485.624 6.015 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000006078165 554502797 /nfs/dbraw/zinc/50/27/97/554502797.db2.gz KDISMMPGRRBZMK-UHFFFAOYSA-N 1 0 464.679 5.384 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000006078267 554503081 /nfs/dbraw/zinc/50/30/81/554503081.db2.gz FBVOFOBKCDRCLG-UHFFFAOYSA-N 1 0 464.679 5.303 40 0 JKABRO CCc1ccccc1NC(=S)N(CC[NH+](CC)CC)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000006135469 554507264 /nfs/dbraw/zinc/50/72/64/554507264.db2.gz DYAOLWJSIVIWGX-UHFFFAOYSA-N 1 0 464.679 5.248 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3cccc(Cl)c3)cc2c1 ZINC000006197737 554519236 /nfs/dbraw/zinc/51/92/36/554519236.db2.gz ADCJZQUWLJZKTC-UHFFFAOYSA-N 1 0 471.070 5.285 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc(-c2ccccc2)cs1 ZINC000006511313 554548402 /nfs/dbraw/zinc/54/84/02/554548402.db2.gz VGFDRMCREOGIBW-UHFFFAOYSA-N 1 0 458.027 5.607 40 0 JKABRO COc1ccc(-c2csc(N(CCC[NH+](C)C)C(=O)c3ccc(Br)cc3)n2)cc1 ZINC000006878641 554560181 /nfs/dbraw/zinc/56/01/81/554560181.db2.gz ITOFQOOZDWVBAP-UHFFFAOYSA-N 1 0 474.424 5.180 40 0 JKABRO CC[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2[C@H](Oc1cc(C)c2ccccc2n1)c1ccnc2ccc(OC)cc21 ZINC000008740343 554642682 /nfs/dbraw/zinc/64/26/82/554642682.db2.gz XNLQXNDAUCSSKU-VRPVPIDFSA-N 1 0 467.613 6.341 40 0 JKABRO C[C@H]1C[C@H](C)C[NH+](C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)C1 ZINC000008754268 554656146 /nfs/dbraw/zinc/65/61/46/554656146.db2.gz KZNBPVRNIXGECF-MPGHIAIKSA-N 1 0 494.271 5.658 40 0 JKABRO C[NH+]1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)CC1 ZINC000008832682 554727577 /nfs/dbraw/zinc/72/75/77/554727577.db2.gz SQHLZLZKSQQKCE-VQHVLOKHSA-N 1 0 456.373 5.657 40 0 JKABRO C[C@@H]1[C@@H](c2ccc(Cl)cc2)[NH2+][C@H](c2ccc(Cl)cc2)[C@H](C)C1(O)Cc1ccccc1Cl ZINC000009046445 554870432 /nfs/dbraw/zinc/87/04/32/554870432.db2.gz DOEPBBBBSKBRKS-SNOYMMRASA-N 1 0 474.859 7.278 40 0 JKABRO Cc1cccc(C[NH+]2CCC(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000009063026 554880462 /nfs/dbraw/zinc/88/04/62/554880462.db2.gz QVOOVIWMXQREPN-UHFFFAOYSA-N 1 0 451.463 5.563 40 0 JKABRO Cc1cc(I)ccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063319 554880975 /nfs/dbraw/zinc/88/09/75/554880975.db2.gz APZJVJVLPRWWGO-UHFFFAOYSA-N 1 0 468.766 5.104 40 0 JKABRO O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063258 554880987 /nfs/dbraw/zinc/88/09/87/554880987.db2.gz BRUWUDAFSHMFFP-UHFFFAOYSA-N 1 0 454.014 5.207 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)cc2)c(C)c1 ZINC000009063612 554881425 /nfs/dbraw/zinc/88/14/25/554881425.db2.gz UPMSARSXMLLFCJ-UHFFFAOYSA-N 1 0 495.620 5.094 40 0 JKABRO C[C@H](NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2F)CC1)c1ccccc1 ZINC000009063503 554881439 /nfs/dbraw/zinc/88/14/39/554881439.db2.gz UFLWDASBSCTEMP-FQEVSTJZSA-N 1 0 459.565 5.167 40 0 JKABRO C[C@@H](NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2F)CC1)c1ccccc1 ZINC000009063504 554881442 /nfs/dbraw/zinc/88/14/42/554881442.db2.gz UFLWDASBSCTEMP-HXUWFJFHSA-N 1 0 459.565 5.167 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013494718 555406032 /nfs/dbraw/zinc/40/60/32/555406032.db2.gz ICGCJYJCDJNCRO-VWLOTQADSA-N 1 0 488.636 5.212 40 0 JKABRO CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494786 555406429 /nfs/dbraw/zinc/40/64/29/555406429.db2.gz KMCWVMHDYBVKEV-HHHXNRCGSA-N 1 0 484.648 5.790 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494816 555406495 /nfs/dbraw/zinc/40/64/95/555406495.db2.gz LQOUQFZIJUCOEO-VWLOTQADSA-N 1 0 486.664 5.738 40 0 JKABRO CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494984 555406859 /nfs/dbraw/zinc/40/68/59/555406859.db2.gz YMZYUJOFFGYBAK-RUZDIDTESA-N 1 0 474.584 5.231 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)cc2c1 ZINC000013498453 555420693 /nfs/dbraw/zinc/42/06/93/555420693.db2.gz CVUQYPDAXZLVRP-HHHXNRCGSA-N 1 0 484.648 5.267 40 0 JKABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)cc2c1 ZINC000013498645 555423065 /nfs/dbraw/zinc/42/30/65/555423065.db2.gz QRUMXSNTOILEPY-VWLOTQADSA-N 1 0 478.641 5.170 40 0 JKABRO COc1ccc2cc(C[N@H+]([C@@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498729 555424144 /nfs/dbraw/zinc/42/41/44/555424144.db2.gz RIBNELJUSIBAQI-RUZDIDTESA-N 1 0 478.641 5.170 40 0 JKABRO COc1ccc2cc(C[N@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498736 555424346 /nfs/dbraw/zinc/42/43/46/555424346.db2.gz XHLIVIVGLIQAKY-VWLOTQADSA-N 1 0 478.641 5.170 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498849 555425120 /nfs/dbraw/zinc/42/51/20/555425120.db2.gz BJWBAXZYXVUCNV-QHCPKHFHSA-N 1 0 450.631 5.028 40 0 JKABRO Cc1cc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498868 555425561 /nfs/dbraw/zinc/42/55/61/555425561.db2.gz JWGPGPRRYSJHMU-HHHXNRCGSA-N 1 0 484.648 5.646 40 0 JKABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498860 555425611 /nfs/dbraw/zinc/42/56/11/555425611.db2.gz QSNCRJQWDYVBQO-XMMPIXPASA-N 1 0 476.625 5.269 40 0 JKABRO Cc1cc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498876 555425642 /nfs/dbraw/zinc/42/56/42/555425642.db2.gz BPTDVHZZGPYHPE-RUZDIDTESA-N 1 0 490.677 5.708 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498855 555425647 /nfs/dbraw/zinc/42/56/47/555425647.db2.gz MKBOTJAGOSZOPS-SANMLTNESA-N 1 0 486.664 5.676 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498912 555425905 /nfs/dbraw/zinc/42/59/05/555425905.db2.gz NEBDXMQRIORMEZ-HHHXNRCGSA-N 1 0 484.648 5.322 40 0 JKABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499016 555427270 /nfs/dbraw/zinc/42/72/70/555427270.db2.gz CYQNEGBSFZNCRN-XMMPIXPASA-N 1 0 464.658 5.418 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013499098 555427974 /nfs/dbraw/zinc/42/79/74/555427974.db2.gz AULSQPOCGFMSMJ-MUUNZHRXSA-N 1 0 498.675 5.516 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)c(=O)[nH]c2c1C ZINC000013499140 555428414 /nfs/dbraw/zinc/42/84/14/555428414.db2.gz WYZRYEZFGLDZLF-AREMUKBSSA-N 1 0 476.669 5.779 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013499240 555429492 /nfs/dbraw/zinc/42/94/92/555429492.db2.gz CPIYTZDGOXKRNW-SANMLTNESA-N 1 0 476.669 5.868 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013499249 555429723 /nfs/dbraw/zinc/42/97/23/555429723.db2.gz PAJHBJTWHWYNOM-HHHXNRCGSA-N 1 0 490.696 6.258 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499285 555429854 /nfs/dbraw/zinc/42/98/54/555429854.db2.gz QNAIOQLOQGAEFE-HSZRJFAPSA-N 1 0 450.631 5.254 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499326 555430334 /nfs/dbraw/zinc/43/03/34/555430334.db2.gz MOZHNAWOZXZCNM-SANMLTNESA-N 1 0 488.611 5.296 40 0 JKABRO CCC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499335 555430952 /nfs/dbraw/zinc/43/09/52/555430952.db2.gz ZZBIORQIWJCENV-MUUNZHRXSA-N 1 0 498.675 5.742 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499439 555431269 /nfs/dbraw/zinc/43/12/69/555431269.db2.gz MHGPNMIRMRHIHQ-XMMPIXPASA-N 1 0 464.658 5.563 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499478 555431822 /nfs/dbraw/zinc/43/18/22/555431822.db2.gz ORHYBRRCCSEXAQ-MHZLTWQESA-N 1 0 490.696 6.313 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499493 555432309 /nfs/dbraw/zinc/43/23/09/555432309.db2.gz DZUOGGALXMOEMM-HHHXNRCGSA-N 1 0 484.648 5.466 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499549 555432708 /nfs/dbraw/zinc/43/27/08/555432708.db2.gz WJVPWAHFTZXOKQ-XMMPIXPASA-N 1 0 464.658 5.563 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499561 555432998 /nfs/dbraw/zinc/43/29/98/555432998.db2.gz ZRLXLMAMROESQU-XMMPIXPASA-N 1 0 464.658 5.563 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499585 555433017 /nfs/dbraw/zinc/43/30/17/555433017.db2.gz RFYHCSNPVHPFMY-MUUNZHRXSA-N 1 0 498.675 5.856 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499609 555433396 /nfs/dbraw/zinc/43/33/96/555433396.db2.gz MDCMJMIRUCTVHO-RUZDIDTESA-N 1 0 474.609 5.059 40 0 JKABRO CCC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499614 555433436 /nfs/dbraw/zinc/43/34/36/555433436.db2.gz KQEIPBNGXCVCMN-NDEPHWFRSA-N 1 0 498.675 5.660 40 0 JKABRO CCC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499613 555433498 /nfs/dbraw/zinc/43/34/98/555433498.db2.gz KQEIPBNGXCVCMN-MUUNZHRXSA-N 1 0 498.675 5.660 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499610 555433555 /nfs/dbraw/zinc/43/35/55/555433555.db2.gz MDCMJMIRUCTVHO-VWLOTQADSA-N 1 0 474.609 5.059 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500079 555436490 /nfs/dbraw/zinc/43/64/90/555436490.db2.gz YMTFJSWJYUAEPL-RUZDIDTESA-N 1 0 476.669 5.923 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500122 555436746 /nfs/dbraw/zinc/43/67/46/555436746.db2.gz DTXVIFQGTUNHSU-SANMLTNESA-N 1 0 484.648 5.547 40 0 JKABRO CCC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500111 555436801 /nfs/dbraw/zinc/43/68/01/555436801.db2.gz PKYRGGXIRASGCU-AREMUKBSSA-N 1 0 484.648 5.352 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500138 555436849 /nfs/dbraw/zinc/43/68/49/555436849.db2.gz HBMYNNQLKCUXJI-VWLOTQADSA-N 1 0 462.642 5.614 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500160 555437196 /nfs/dbraw/zinc/43/71/96/555437196.db2.gz AZKHJGXANADXLM-MHZLTWQESA-N 1 0 484.648 5.547 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500151 555437270 /nfs/dbraw/zinc/43/72/70/555437270.db2.gz SBLLAVNZAOWSAY-HSZRJFAPSA-N 1 0 450.631 5.254 40 0 JKABRO Cc1cccc2cc(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 ZINC000013500349 555439260 /nfs/dbraw/zinc/43/92/60/555439260.db2.gz ICZIQBLEBMYMPY-AREMUKBSSA-N 1 0 488.611 5.477 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013500354 555439295 /nfs/dbraw/zinc/43/92/95/555439295.db2.gz CSRDNUBFMNBMPT-VWLOTQADSA-N 1 0 490.627 5.507 40 0 JKABRO Cc1cccc2cc(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 ZINC000013500350 555439326 /nfs/dbraw/zinc/43/93/26/555439326.db2.gz ICZIQBLEBMYMPY-SANMLTNESA-N 1 0 488.611 5.477 40 0 JKABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500588 555441638 /nfs/dbraw/zinc/44/16/38/555441638.db2.gz XVCGLINRVZSSLO-XMMPIXPASA-N 1 0 464.658 5.418 40 0 JKABRO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500597 555441721 /nfs/dbraw/zinc/44/17/21/555441721.db2.gz UYDCLPIQSKILLH-NDEPHWFRSA-N 1 0 498.675 5.712 40 0 JKABRO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500594 555441803 /nfs/dbraw/zinc/44/18/03/555441803.db2.gz GQUNQRZZJGQMDM-AREMUKBSSA-N 1 0 476.669 5.779 40 0 JKABRO Cc1cccc2cc(C[N@@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)c(=O)[nH]c12 ZINC000013500606 555442064 /nfs/dbraw/zinc/44/20/64/555442064.db2.gz RARIDUGYSZASEG-RUZDIDTESA-N 1 0 462.642 5.470 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500643 555442092 /nfs/dbraw/zinc/44/20/92/555442092.db2.gz XOBHMKTWJOGOOY-DEOSSOPVSA-N 1 0 464.658 5.500 40 0 JKABRO Cc1cccc2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)C3CCCC3)c(=O)[nH]c12 ZINC000013500611 555442131 /nfs/dbraw/zinc/44/21/31/555442131.db2.gz DDWXFPFNHMZZLG-SANMLTNESA-N 1 0 488.611 5.152 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500676 555442561 /nfs/dbraw/zinc/44/25/61/555442561.db2.gz MAPBGMKPPIUUNK-SANMLTNESA-N 1 0 492.668 5.560 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500646 555442569 /nfs/dbraw/zinc/44/25/69/555442569.db2.gz CLXUASKZFVIKKL-AREMUKBSSA-N 1 0 476.669 5.860 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500649 555442593 /nfs/dbraw/zinc/44/25/93/555442593.db2.gz NNLQSZVJADVQJB-MHZLTWQESA-N 1 0 484.648 5.403 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C(C)(C)CC)C(C)C)C3CCCC3)cc2c1 ZINC000013500663 555442611 /nfs/dbraw/zinc/44/26/11/555442611.db2.gz VLSOHOIGWZKLOO-XMMPIXPASA-N 1 0 480.657 5.200 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500647 555442617 /nfs/dbraw/zinc/44/26/17/555442617.db2.gz CLXUASKZFVIKKL-SANMLTNESA-N 1 0 476.669 5.860 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501085 555447122 /nfs/dbraw/zinc/44/71/22/555447122.db2.gz PVNDRHNHNPJBHJ-DEOSSOPVSA-N 1 0 462.642 5.533 40 0 JKABRO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501084 555447175 /nfs/dbraw/zinc/44/71/75/555447175.db2.gz PVNDRHNHNPJBHJ-XMMPIXPASA-N 1 0 462.642 5.533 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501082 555447201 /nfs/dbraw/zinc/44/72/01/555447201.db2.gz GZZGJMJUZOIQJE-HSZRJFAPSA-N 1 0 464.658 5.563 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501089 555447313 /nfs/dbraw/zinc/44/73/13/555447313.db2.gz DCKNWMCSMIFRKK-SANMLTNESA-N 1 0 484.648 5.466 40 0 JKABRO O=C(C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1)N(c1ccccc1)c1ccc2ccccc2c1 ZINC000013561713 555494872 /nfs/dbraw/zinc/49/48/72/555494872.db2.gz WWIHMCMFBGZBIS-UHFFFAOYSA-N 1 0 479.559 5.725 40 0 JKABRO Fc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CC[NH+](C5CCCCC5)CC4)n3n2)c1 ZINC000013562741 555497606 /nfs/dbraw/zinc/49/76/06/555497606.db2.gz IMRKFOPZACXWMX-UHFFFAOYSA-N 1 0 455.581 5.657 40 0 JKABRO CC(C)c1ccc(NC(=[NH2+])Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)cc1 ZINC000013634042 555543611 /nfs/dbraw/zinc/54/36/11/555543611.db2.gz NXFHERZJPRZEFZ-UHFFFAOYSA-N 1 0 450.593 5.254 40 0 JKABRO Cc1ccc(NC(=[NH2+])Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)cc1Cl ZINC000013634079 555543878 /nfs/dbraw/zinc/54/38/78/555543878.db2.gz VTVVCKJJLINZOQ-UHFFFAOYSA-N 1 0 456.984 5.092 40 0 JKABRO O=C(NCCC[NH+]1CCCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000010111305 555622466 /nfs/dbraw/zinc/62/24/66/555622466.db2.gz OISSYBGVAGSVNA-SANMLTNESA-N 1 0 486.081 5.110 40 0 JKABRO CC1CC[NH+](Cc2ccc(C(=O)NCCSCc3c(Cl)cccc3Cl)cc2)CC1 ZINC000020107563 555641601 /nfs/dbraw/zinc/64/16/01/555641601.db2.gz ZQBKOEUTWGFEBJ-UHFFFAOYSA-N 1 0 451.463 5.889 40 0 JKABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1c(Cl)cccc1Cl ZINC000013895564 555642812 /nfs/dbraw/zinc/64/28/12/555642812.db2.gz KLUNWMYFTFKBAB-KMOWTAILSA-N 1 0 474.472 7.276 40 0 JKABRO Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000010314540 555680102 /nfs/dbraw/zinc/68/01/02/555680102.db2.gz QQPNGSFXBRDTGA-UHFFFAOYSA-N 1 0 463.603 5.034 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)cc1 ZINC000010314616 555680593 /nfs/dbraw/zinc/68/05/93/555680593.db2.gz VGBUEHVWJITQSU-UHFFFAOYSA-N 1 0 463.603 5.034 40 0 JKABRO Cc1ccc(SCCNC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000020239916 555734628 /nfs/dbraw/zinc/73/46/28/555734628.db2.gz OJGFNJOKLVLRED-UHFFFAOYSA-N 1 0 458.671 5.972 40 0 JKABRO O=C(c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000020239962 555734787 /nfs/dbraw/zinc/73/47/87/555734787.db2.gz ZPNJYMNCXOTKFP-UHFFFAOYSA-N 1 0 466.669 6.236 40 0 JKABRO O=C(Nc1cccc(Br)c1)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020241745 555737339 /nfs/dbraw/zinc/73/73/39/555737339.db2.gz LYVSZZRGFYRWOM-UHFFFAOYSA-N 1 0 450.380 5.024 40 0 JKABRO O=C(Nc1cccc(Br)c1)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020241805 555737748 /nfs/dbraw/zinc/73/77/48/555737748.db2.gz HCKJUBRDLBPUGE-UHFFFAOYSA-N 1 0 464.407 5.019 40 0 JKABRO O=C(Nc1ccccc1Br)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020241829 555737760 /nfs/dbraw/zinc/73/77/60/555737760.db2.gz DDWMKJXIGANRLL-UHFFFAOYSA-N 1 0 464.407 5.019 40 0 JKABRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1 ZINC000014274803 555777860 /nfs/dbraw/zinc/77/78/60/555777860.db2.gz OARWQEMESGLMBL-UHFFFAOYSA-N 1 0 489.428 5.132 40 0 JKABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)CC1 ZINC000014277267 555785571 /nfs/dbraw/zinc/78/55/71/555785571.db2.gz RCOMGINLAZHDSK-UHFFFAOYSA-N 1 0 493.485 5.477 40 0 JKABRO COc1ccccc1[C@@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000015017571 555858729 /nfs/dbraw/zinc/85/87/29/555858729.db2.gz HKRHDJSZJMQNMK-JDXGNMNLSA-N 1 0 468.597 5.416 40 0 JKABRO COc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccc(F)cc1 ZINC000022073858 555870521 /nfs/dbraw/zinc/87/05/21/555870521.db2.gz OCHMHOYYRLQQBX-UHFFFAOYSA-N 1 0 474.414 6.090 40 0 JKABRO Clc1ccc(COc2ccc(Br)cc2C[NH2+]C2C3CC4CC(C3)CC2C4)c(Cl)c1 ZINC000022073824 555870526 /nfs/dbraw/zinc/87/05/26/555870526.db2.gz VFAHBTRWTDAUAN-UHFFFAOYSA-N 1 0 495.288 7.249 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022073862 555870537 /nfs/dbraw/zinc/87/05/37/555870537.db2.gz SOCGXEMHMOWTLQ-UHFFFAOYSA-N 1 0 460.445 7.030 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022073869 555870562 /nfs/dbraw/zinc/87/05/62/555870562.db2.gz FSHKPAPUTZPYJH-UHFFFAOYSA-N 1 0 494.890 7.683 40 0 JKABRO CCOc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022073872 555870573 /nfs/dbraw/zinc/87/05/73/555870573.db2.gz YWHRJEBVZIXJLJ-UHFFFAOYSA-N 1 0 494.890 7.539 40 0 JKABRO COc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccc(F)cc1 ZINC000022073856 555870598 /nfs/dbraw/zinc/87/05/98/555870598.db2.gz GTVGWBCYPMXUEJ-UHFFFAOYSA-N 1 0 474.414 6.234 40 0 JKABRO Clc1ccccc1COc1ccc(Br)cc1C[NH2+]C1C2CC3CC(C2)CC1C3 ZINC000022073812 555870647 /nfs/dbraw/zinc/87/06/47/555870647.db2.gz YHQVOHICJOYSDF-UHFFFAOYSA-N 1 0 460.843 6.596 40 0 JKABRO CC[NH+](CC)CCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022075160 555871009 /nfs/dbraw/zinc/87/10/09/555871009.db2.gz QFXZFLGMCLPZGR-UHFFFAOYSA-N 1 0 490.269 5.775 40 0 JKABRO COc1cc(C[NH2+]CCCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022074108 555871094 /nfs/dbraw/zinc/87/10/94/555871094.db2.gz MCLIISBCCWVJMH-UHFFFAOYSA-N 1 0 473.828 5.046 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000022074183 555871105 /nfs/dbraw/zinc/87/11/05/555871105.db2.gz SLSLLRHUBLVKJK-QGZVFWFLSA-N 1 0 458.371 6.417 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022074199 555871107 /nfs/dbraw/zinc/87/11/07/555871107.db2.gz UNSLPCUUPXODCX-MRXNPFEDSA-N 1 0 464.820 7.475 40 0 JKABRO CCOc1cc(C[NH2+]C(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccccc1Cl ZINC000022076266 555871187 /nfs/dbraw/zinc/87/11/87/555871187.db2.gz LTEOXQYJIONBKB-UHFFFAOYSA-N 1 0 482.890 7.385 40 0 JKABRO COc1ccc(C[NH2+]Cc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc32)cc1 ZINC000022076741 555871542 /nfs/dbraw/zinc/87/15/42/555871542.db2.gz QSGYJOSFOAMIAP-UHFFFAOYSA-N 1 0 452.381 7.024 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(C)cc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022076713 555871684 /nfs/dbraw/zinc/87/16/84/555871684.db2.gz AQSIGLLXXAEMAK-UHFFFAOYSA-N 1 0 458.371 6.164 40 0 JKABRO COc1ccc(C[NH2+]Cc2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)cc1 ZINC000022076767 555871679 /nfs/dbraw/zinc/87/16/79/555871679.db2.gz OXZPDXDIYWOGLS-UHFFFAOYSA-N 1 0 460.343 5.474 40 0 JKABRO CCOc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1Cl ZINC000022107861 555874565 /nfs/dbraw/zinc/87/45/65/555874565.db2.gz GVIOPDJGNNPXDQ-UHFFFAOYSA-N 1 0 496.036 5.175 40 0 JKABRO c1ccc(COc2ccc3ccccc3c2C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1 ZINC000022108822 555875500 /nfs/dbraw/zinc/87/55/00/555875500.db2.gz OGLPNVHIBKYYSP-UHFFFAOYSA-N 1 0 481.625 5.667 40 0 JKABRO Clc1ccccc1COc1ccccc1C[NH2+]CCCSc1nnnn1-c1ccccc1 ZINC000022108750 555875654 /nfs/dbraw/zinc/87/56/54/555875654.db2.gz OKEDXAJENBAVGV-UHFFFAOYSA-N 1 0 466.010 5.167 40 0 JKABRO Fc1ccccc1COc1ccc(Cl)cc1C[NH2+]CCCSc1nnnn1-c1ccccc1 ZINC000022108997 555875815 /nfs/dbraw/zinc/87/58/15/555875815.db2.gz CGURJZRTHAYXAY-UHFFFAOYSA-N 1 0 484.000 5.306 40 0 JKABRO O[C@]1(c2ccc(-c3ccccc3)cc2)CN(c2ccc(Br)cc2)C2=[N+]1CCCCC2 ZINC000022408061 555929962 /nfs/dbraw/zinc/92/99/62/555929962.db2.gz PZEHJZVKPAILBJ-SANMLTNESA-N 1 0 462.411 5.766 40 0 JKABRO CC(C)(C)c1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)N3CCc4ccccc4C3)no2)cc1 ZINC000015673761 555932855 /nfs/dbraw/zinc/93/28/55/555932855.db2.gz JOWPDXAKRRWNHI-ZCYQVOJMSA-N 1 0 471.645 5.382 40 0 biogenic,in-vitro JKABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCC2)cc1)c1cccc2c(Br)cccc12 ZINC000022704079 555942620 /nfs/dbraw/zinc/94/26/20/555942620.db2.gz YUQGRJSHXRUSCY-UHFFFAOYSA-N 1 0 468.420 5.325 40 0 JKABRO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc2ccccc2c1 ZINC000022717709 555948003 /nfs/dbraw/zinc/94/80/03/555948003.db2.gz UDXXWFBHKNILQF-UHFFFAOYSA-N 1 0 480.637 5.289 40 0 JKABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCCC2)cc1)c1cccc2c(Br)cccc12 ZINC000022739239 555948532 /nfs/dbraw/zinc/94/85/32/555948532.db2.gz BNPGFFQCPIEJQF-UHFFFAOYSA-N 1 0 482.447 5.715 40 0 JKABRO Cc1nn(Cc2cccc(C(=O)Nc3ccc(C[NH+]4CCCCC4)cc3)c2)c(C)c1Br ZINC000012372201 555961874 /nfs/dbraw/zinc/96/18/74/555961874.db2.gz IESDHXJVDLGJNJ-UHFFFAOYSA-N 1 0 481.438 5.549 40 0 JKABRO Cc1ccc(-c2csc(N(CCC[NH+](C)C)C(=O)c3ccc(Br)cc3)n2)cc1 ZINC000012469045 555981977 /nfs/dbraw/zinc/98/19/77/555981977.db2.gz NXWNAZRODGQGPU-UHFFFAOYSA-N 1 0 458.425 5.480 40 0 JKABRO CC[NH+]1CCN([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccc(SC)cc2)CC1 ZINC000023292175 556038242 /nfs/dbraw/zinc/03/82/42/556038242.db2.gz WBNNTKAOTHVGAZ-RUZDIDTESA-N 1 0 479.715 6.066 40 0 JKABRO FC(F)(F)c1cccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCc2ccccc2-3)c1 ZINC000012562044 556055999 /nfs/dbraw/zinc/05/59/99/556055999.db2.gz FBDODCUZLBNPCQ-UHFFFAOYSA-N 1 0 470.312 6.301 40 0 JKABRO CCOc1cc(C[NH2+]CCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000023471922 556074025 /nfs/dbraw/zinc/07/40/25/556074025.db2.gz XVERXBGUYWQKIJ-UHFFFAOYSA-N 1 0 476.242 5.385 40 0 JKABRO CCOc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@@H]2CCC[N@@H+]2CC)cc1 ZINC000012635652 556094393 /nfs/dbraw/zinc/09/43/93/556094393.db2.gz FARPEEGHEHKJQH-DEOSSOPVSA-N 1 0 492.689 5.227 40 0 JKABRO CCc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@H]2CCC[N@H+]2CC)cc1 ZINC000012635596 556094414 /nfs/dbraw/zinc/09/44/14/556094414.db2.gz CCCVGCQWKWBAMQ-RUZDIDTESA-N 1 0 476.690 5.391 40 0 JKABRO CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@H]1CCC[N@H+]1CC ZINC000012635450 556094430 /nfs/dbraw/zinc/09/44/30/556094430.db2.gz HLKBPVHAUAPMQP-HSZRJFAPSA-N 1 0 462.663 5.082 40 0 JKABRO CCOc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@H]2CCC[N@@H+]2CC)cc1 ZINC000012635656 556094714 /nfs/dbraw/zinc/09/47/14/556094714.db2.gz FARPEEGHEHKJQH-XMMPIXPASA-N 1 0 492.689 5.227 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012703871 556103227 /nfs/dbraw/zinc/10/32/27/556103227.db2.gz GFZSGYGDBHOUJJ-UHFFFAOYSA-N 1 0 455.002 5.174 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012704945 556103523 /nfs/dbraw/zinc/10/35/23/556103523.db2.gz XGGMKOAJOZJUAX-UHFFFAOYSA-N 1 0 455.002 5.174 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012704938 556103583 /nfs/dbraw/zinc/10/35/83/556103583.db2.gz LEUMVSOOMYRZTR-UHFFFAOYSA-N 1 0 455.002 5.174 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012706005 556103738 /nfs/dbraw/zinc/10/37/38/556103738.db2.gz CBOCZAVOQBEZNF-UHFFFAOYSA-N 1 0 469.029 5.564 40 0 JKABRO COc1ccc([C@@H]2[C@@H](c3ccccc3)[NH2+][C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000016216489 556129807 /nfs/dbraw/zinc/12/98/07/556129807.db2.gz CJXWPNYKOJPDKE-SXLOSVNLSA-N 1 0 479.623 7.831 40 0 JKABRO Cc1cc2oc(=O)cc(C)c2cc1OC[C@H](C[NH+]1CCCCC1)OC(=O)Nc1cccc(Cl)c1 ZINC000016284585 556133298 /nfs/dbraw/zinc/13/32/98/556133298.db2.gz BLMRSHFKJJHNNK-NRFANRHFSA-N 1 0 484.980 5.545 40 0 JKABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1 ZINC000016576124 556144979 /nfs/dbraw/zinc/14/49/79/556144979.db2.gz VCCOANSTZFQUCS-DPDSROAVSA-N 1 0 484.478 6.731 40 0 JKABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1c(F)cccc1Cl ZINC000016576169 556145167 /nfs/dbraw/zinc/14/51/67/556145167.db2.gz IRVDHINTROKDER-KMOWTAILSA-N 1 0 458.017 6.761 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccccc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688587 556151993 /nfs/dbraw/zinc/15/19/93/556151993.db2.gz QFTMQAUAPAHGKY-UHFFFAOYSA-N 1 0 485.238 7.568 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(F)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688585 556152114 /nfs/dbraw/zinc/15/21/14/556152114.db2.gz NAPWIJDXVSTXOR-UHFFFAOYSA-N 1 0 468.783 7.053 40 0 JKABRO CCOc1cc(C[NH2+]C2CCCCCC2)cc(Br)c1OCc1ccccc1Cl ZINC000016688650 556152387 /nfs/dbraw/zinc/15/23/87/556152387.db2.gz XBSNUXJNYJOCFQ-UHFFFAOYSA-N 1 0 466.847 6.893 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCc1ccccc1 ZINC000016688604 556152438 /nfs/dbraw/zinc/15/24/38/556152438.db2.gz QLAWSLVDVRJVGV-PDGJQCAJSA-N 1 0 498.505 7.265 40 0 JKABRO CCOc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000016688606 556152465 /nfs/dbraw/zinc/15/24/65/556152465.db2.gz BCCDNWLCHUHZCM-JOCHJYFZSA-N 1 0 456.380 5.250 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1Cl ZINC000016689123 556152737 /nfs/dbraw/zinc/15/27/37/556152737.db2.gz NZHPJSCNWKMAEV-KVLZVTGASA-N 1 0 488.499 7.666 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1 ZINC000016689063 556152778 /nfs/dbraw/zinc/15/27/78/556152778.db2.gz ZCPRAMDVLNJAPC-UHMRNKHDSA-N 1 0 454.054 7.012 40 0 JKABRO CC[NH+](CC)CCC[C@@H](C)Nc1cc(C)nc(Nc2nc3cc(Cl)c(Cl)cc3[nH]2)n1 ZINC000016975440 556193858 /nfs/dbraw/zinc/19/38/58/556193858.db2.gz DMSSJMWSFBQXLA-CYBMUJFWSA-N 1 0 450.418 5.634 40 0 JKABRO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCCCC2)c(OC)c1 ZINC000026770881 556260851 /nfs/dbraw/zinc/26/08/51/556260851.db2.gz UFGKQZNFFZXSAQ-VWLOTQADSA-N 1 0 464.631 6.210 40 0 JKABRO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063836 556261172 /nfs/dbraw/zinc/26/11/72/556261172.db2.gz YANHFWHGEKOUJV-RUZDIDTESA-N 1 0 462.642 5.614 40 0 JKABRO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026781432 556262524 /nfs/dbraw/zinc/26/25/24/556262524.db2.gz MYBALPAZTSJIAM-KULMNKMISA-N 1 0 464.694 5.232 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064577 556262502 /nfs/dbraw/zinc/26/25/02/556262502.db2.gz HDEMIZDQEKEBLD-XMMPIXPASA-N 1 0 464.658 5.563 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064881 556263403 /nfs/dbraw/zinc/26/34/03/556263403.db2.gz PFCNMRYRXSBQAG-MHZLTWQESA-N 1 0 484.648 5.466 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065066 556263794 /nfs/dbraw/zinc/26/37/94/556263794.db2.gz JDTZUKADIUHMFB-AREMUKBSSA-N 1 0 484.648 5.466 40 0 JKABRO CCCCCC[NH+]1CCN(c2nc3ccc(Br)cc3c(-c3ccccc3)n2)CC1 ZINC000028048315 556313816 /nfs/dbraw/zinc/31/38/16/556313816.db2.gz CFMZIQMPXAZMIA-UHFFFAOYSA-N 1 0 453.428 5.762 40 0 JKABRO CN1c2ccccc2C(C)(C)C1=CC=CC=Cc1cc(-c2ccccc2)[o+]c(-c2ccccc2)c1 ZINC000028294759 556329893 /nfs/dbraw/zinc/32/98/93/556329893.db2.gz HOZOSIBAEFQZKW-XJLPLWBLSA-N 1 0 456.609 7.844 40 0 JKABRO Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(OCC(C)C)cc3)on2)[NH+]2CCCCCC2)cc1 ZINC000028296141 556330615 /nfs/dbraw/zinc/33/06/15/556330615.db2.gz DDDZWVOTFFZDSK-HHHXNRCGSA-N 1 0 475.633 6.032 40 0 JKABRO O=C(c1ccc(Oc2ccccc2)cc1)[C@H]([C@@H](c1ccccc1)[NH+]1CCCCC1)N1CCCCC1 ZINC000019366128 556345777 /nfs/dbraw/zinc/34/57/77/556345777.db2.gz SXPCWCDTYMFJNW-IHLOFXLRSA-N 1 0 468.641 6.743 40 0 JKABRO Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000030855768 556379765 /nfs/dbraw/zinc/37/97/65/556379765.db2.gz XJMGSDFDROAKJF-HXUWFJFHSA-N 1 0 491.657 5.588 40 0 JKABRO COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[N@H+](C)CCc4ccccn4)C=C3C)o2)cc1 ZINC000030883310 556387068 /nfs/dbraw/zinc/38/70/68/556387068.db2.gz ZWSQBOWIKMJQQB-DPZBCOQUSA-N 1 0 474.649 5.712 40 0 biogenic,in-vitro JKABRO COc1cc(C[C@H]2c3cccc(Oc4ccc(C)cc4)c3CC[N@H+]2C)ccc1Oc1ccc(C)cc1 ZINC000031720530 556402394 /nfs/dbraw/zinc/40/23/94/556402394.db2.gz HPCZXESYHGOMBO-LJAQVGFWSA-N 1 0 479.620 7.668 40 0 JKABRO COc1cc(C[C@@H]2c3cccc(Oc4ccc(C)cc4)c3CC[N@H+]2C)ccc1Oc1ccc(C)cc1 ZINC000031720532 556402419 /nfs/dbraw/zinc/40/24/19/556402419.db2.gz HPCZXESYHGOMBO-GDLZYMKVSA-N 1 0 479.620 7.668 40 0 JKABRO Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+](Cc4ccccc4)Cc4ccccc4)C=C3C)nc21 ZINC000077262088 560046704 /nfs/dbraw/zinc/04/67/04/560046704.db2.gz NROMOWHPYGGQIN-CHQNGUEUSA-N 1 0 491.723 7.971 40 0 biogenic,in-vitro JKABRO CN(Cc1cc(C[C@@H]2C[C@H]([NH+](Cc3ccco3)Cc3ccco3)C2(C)C)no1)c1ccccc1 ZINC000067889713 560050289 /nfs/dbraw/zinc/05/02/89/560050289.db2.gz MXEBMSLOMYJOIM-ZBLYBZFDSA-N 1 0 459.590 6.157 40 0 biogenic,in-vitro JKABRO CC1=C[C@@H](C[NH2+]Cc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 ZINC000035442683 560079694 /nfs/dbraw/zinc/07/96/94/560079694.db2.gz KZRVUFDDQRPEFU-GNKBHMEESA-N 1 0 459.638 5.385 40 0 biogenic,in-vitro JKABRO Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+]4CCN(c5ncccn5)CC4)C=C3C)o2)cc1 ZINC000035442668 560079698 /nfs/dbraw/zinc/07/96/98/560079698.db2.gz MGORCAHXIDEMCE-GSDHBNRESA-N 1 0 486.664 5.054 40 0 biogenic,in-vitro JKABRO COCC(=O)O[C@@]1(CC[N@H+](C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C ZINC000003831125 562929459 /nfs/dbraw/zinc/92/94/59/562929459.db2.gz HBNPJJILLOYFJU-URLMMPGGSA-N 1 0 495.639 5.271 40 0 in-vitro JKABRO CCCC[NH+](CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1 ZINC000008649008 562948528 /nfs/dbraw/zinc/94/85/28/562948528.db2.gz LRRKRMAXGOEXSF-HHHXNRCGSA-N 1 0 471.472 7.658 40 0 JKABRO CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2NC(=[NH2+])C1 ZINC000034946588 563117546 /nfs/dbraw/zinc/11/75/46/563117546.db2.gz QSPOQCXMGPDIHI-UHFFFAOYSA-N 1 0 458.606 5.014 40 0 investigational JKABRO CCCCSc1ccc([C@H](SCC[NH+](CC)CC)c2cccc(Br)c2)cc1 ZINC000008617448 569592252 /nfs/dbraw/zinc/59/22/52/569592252.db2.gz OGKFFQNCNPBPNA-QHCPKHFHSA-N 1 0 466.554 7.506 40 0 JKABRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4[N@H+](C)[C@@H](Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000008615757 569592266 /nfs/dbraw/zinc/59/22/66/569592266.db2.gz FBNPCQXAZFRQOI-JXCICLOFSA-N 1 0 477.821 9.013 40 0 JKABRO CCCC[NH+](CCCC)C[C@@](C)(O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cc(C)cc12 ZINC000008635266 569592345 /nfs/dbraw/zinc/59/23/45/569592345.db2.gz BYMBCWWJULPKCW-MUUNZHRXSA-N 1 0 453.070 7.282 40 0 JKABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c1 ZINC000057313411 569596619 /nfs/dbraw/zinc/59/66/19/569596619.db2.gz ZNNXCQLSLKKIIA-UHFFFAOYSA-N 1 0 488.371 5.044 40 0 JKABRO C[C@@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C=C12 ZINC000063896872 569615999 /nfs/dbraw/zinc/61/59/99/569615999.db2.gz VLZRPLWEPPNQPC-HXBDVORBSA-N 1 0 462.556 5.142 40 0 JKABRO COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(OCc4ccccc4)cc32)cc1OCc1ccccc1 ZINC000034131472 569639551 /nfs/dbraw/zinc/63/95/51/569639551.db2.gz DAUFGSWNTMEOHU-MUUNZHRXSA-N 1 0 495.619 6.291 40 0 JKABRO COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(OCc4ccccc4)cc32)cc1OCc1ccccc1 ZINC000034131474 569639595 /nfs/dbraw/zinc/63/95/95/569639595.db2.gz DAUFGSWNTMEOHU-NDEPHWFRSA-N 1 0 495.619 6.291 40 0 JKABRO COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)C[NH2+][C@H]2CCC[C@@H](C)[C@H]2C)cc1 ZINC000035401523 569690971 /nfs/dbraw/zinc/69/09/71/569690971.db2.gz KWTDNYWMQJKEKM-RIGRGULHSA-N 1 0 469.629 5.940 40 0 JKABRO CC12C(=O)C([C@H](c3ccccc3)N[C@@H]1c1ccccc1)[C@H](c1ccccc1)[NH2+][C@H]2c1ccccc1 ZINC000096182615 569737015 /nfs/dbraw/zinc/73/70/15/569737015.db2.gz CRZYYNZUSNTEQP-YYBAAANBSA-N 1 0 458.605 6.350 40 0 JKABRO O=S(=O)(Cc1ccccc1)N1CCC[C@]2(CCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)C1 ZINC000096214612 569738472 /nfs/dbraw/zinc/73/84/72/569738472.db2.gz WHTGPUVNEWDLOY-MUUNZHRXSA-N 1 0 460.643 5.314 40 0 JKABRO O=C1NCN(c2ccccc2)C12CC[NH+](CCC[C@H](c1ccc(F)cc1)c1cccc(F)c1)CC2 ZINC000098175565 569750747 /nfs/dbraw/zinc/75/07/47/569750747.db2.gz BTPXEUAZNBZLSG-HHHXNRCGSA-N 1 0 475.583 5.305 40 0 JKABRO Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](C[NH+]2CCCC2)C1 ZINC000100015653 569751428 /nfs/dbraw/zinc/75/14/28/569751428.db2.gz LSFLAQVDISHMNB-DKXQDJALSA-N 1 0 453.590 5.306 40 0 JKABRO CN1c2ccccc2C(C)(C)/C1=C\C[C@@H]1CCC(/C=C/C2=[N+](C)c3ccccc3C2(C)C)=C1Cl ZINC000100074024 569752430 /nfs/dbraw/zinc/75/24/30/569752430.db2.gz DGFWJFGJNVNZFL-NXCZDGPRSA-N 1 0 472.096 7.853 40 0 JKABRO Cc1ncc(C(=O)N(C)C)c([C@H]2CC[C@H](C[NH+](Cc3ccc(F)cc3)Cc3ccc(F)cc3)CC2)n1 ZINC000100492665 569762163 /nfs/dbraw/zinc/76/21/63/569762163.db2.gz AIZGFLKXLJEKKG-PEPAQOBHSA-N 1 0 492.614 5.741 40 0 JKABRO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc3c(c2)OCCO3)[NH+]2C[C@@H](C)C[C@H](C)C2)c1C ZINC000036405663 569775477 /nfs/dbraw/zinc/77/54/77/569775477.db2.gz XRXVBSQYFGNTKU-XOWTYJCDSA-N 1 0 480.630 6.049 40 0 JKABRO CCOc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)[NH+]2CCCC2)cc1 ZINC000036631342 569779391 /nfs/dbraw/zinc/77/93/91/569779391.db2.gz GVSMFEKRMJFHPJ-JOCHJYFZSA-N 1 0 484.394 5.070 40 0 JKABRO Cc1ccccc1C[NH+]1CCC(C(=O)NCCSCc2ccc(Cl)cc2Cl)CC1 ZINC000039742359 569811122 /nfs/dbraw/zinc/81/11/22/569811122.db2.gz IGMOUTPUCVAMLU-UHFFFAOYSA-N 1 0 451.463 5.563 40 0 JKABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)CC2)c1 ZINC000039749979 569811260 /nfs/dbraw/zinc/81/12/60/569811260.db2.gz KPNSVBNAEKHFQM-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000039757608 569811463 /nfs/dbraw/zinc/81/14/63/569811463.db2.gz BNXFIGXDERRLSE-UHFFFAOYSA-N 1 0 495.620 5.094 40 0 JKABRO O=C(Nc1ccc(CSc2ccccc2)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039758865 569811500 /nfs/dbraw/zinc/81/15/00/569811500.db2.gz BMRLVODQMALCMJ-UHFFFAOYSA-N 1 0 451.035 6.483 40 0 JKABRO C[C@@H](NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1)c1ccccc1 ZINC000039762358 569811589 /nfs/dbraw/zinc/81/15/89/569811589.db2.gz VMTONNMUBOPGDR-HXUWFJFHSA-N 1 0 476.020 5.682 40 0 JKABRO O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039760821 569811596 /nfs/dbraw/zinc/81/15/96/569811596.db2.gz XRDLJWVDBDVFTL-UHFFFAOYSA-N 1 0 454.014 5.207 40 0 JKABRO Cc1cccc(C[NH+]2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)c1 ZINC000039767018 569811784 /nfs/dbraw/zinc/81/17/84/569811784.db2.gz BSWOUNDYXBMREO-UHFFFAOYSA-N 1 0 467.657 5.141 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4C)CC3)cc2)cc1C ZINC000039768639 569811926 /nfs/dbraw/zinc/81/19/26/569811926.db2.gz WQSDFSHWUFXODG-UHFFFAOYSA-N 1 0 491.657 5.263 40 0 JKABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3)CC2)c1 ZINC000039773497 569811951 /nfs/dbraw/zinc/81/19/51/569811951.db2.gz XSHBUDGWWBPEBS-UHFFFAOYSA-N 1 0 491.657 5.263 40 0 JKABRO C[C@@H](NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(F)cc2)CC1)c1ccccc1 ZINC000039773557 569812089 /nfs/dbraw/zinc/81/20/89/569812089.db2.gz QQNMVEIHNNQTED-HXUWFJFHSA-N 1 0 459.565 5.167 40 0 JKABRO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc3c(c2)OCCO3)[NH+]2C[C@H](C)C[C@@H](C)C2)c1C ZINC000110543015 569860816 /nfs/dbraw/zinc/86/08/16/569860816.db2.gz XRXVBSQYFGNTKU-RYUVBPIJSA-N 1 0 480.630 6.049 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000110519496 569860818 /nfs/dbraw/zinc/86/08/18/569860818.db2.gz XNSULRDAZVJFJG-QJOORWGJSA-N 1 0 496.482 6.991 40 0 JKABRO COc1cc2c(cc1OC[C@H]1C[C@H]3C[N@H+](C)C[C@H]3C1)ncnc2Nc1ccc(Cl)c(Cl)c1F ZINC000114456300 569862748 /nfs/dbraw/zinc/86/27/48/569862748.db2.gz HVXKQKFEHMGHSL-QKDCVEJESA-N 1 0 491.394 5.795 40 0 investigational JKABRO Cc1ccc[n+]([C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1 ZINC000118925998 569863788 /nfs/dbraw/zinc/86/37/88/569863788.db2.gz WUUGVSCLGPFUAG-SDUOWDSOSA-N 1 0 462.786 8.865 40 0 JKABRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]([NH2+]Cc4ccccc4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C ZINC000118936228 569864152 /nfs/dbraw/zinc/86/41/52/569864152.db2.gz ALSFRXSQNURIJU-JLNSNQBYSA-N 1 0 475.805 8.876 40 0 JKABRO Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCC(C)CC3)cc2)cc1 ZINC000216233990 569877904 /nfs/dbraw/zinc/87/79/04/569877904.db2.gz FTQQCBJHQOEWBF-UHFFFAOYSA-N 1 0 477.630 5.280 40 0 JKABRO Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@H](C)C4)cc3)cc2)c1 ZINC000216269590 569878083 /nfs/dbraw/zinc/87/80/83/569878083.db2.gz HOFXAVFGONYDTR-NRFANRHFSA-N 1 0 491.657 5.588 40 0 JKABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)cc2)C1 ZINC000216359982 569878453 /nfs/dbraw/zinc/87/84/53/569878453.db2.gz RCGHYTAGNCWFKJ-LJQANCHMSA-N 1 0 498.048 5.625 40 0 JKABRO C[C@@H](NC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCCC2 ZINC000222981872 569896032 /nfs/dbraw/zinc/89/60/32/569896032.db2.gz HHSPJBBWBJXXGS-XMMPIXPASA-N 1 0 466.669 6.511 40 0 JKABRO O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000223098740 569899367 /nfs/dbraw/zinc/89/93/67/569899367.db2.gz OKGDFIRXPQGLKI-UHFFFAOYSA-N 1 0 460.990 5.669 40 0 JKABRO COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)c1 ZINC000223233447 569904397 /nfs/dbraw/zinc/90/43/97/569904397.db2.gz FWMTYCCTQSGCEA-QFIPXVFZSA-N 1 0 472.629 5.650 40 0 JKABRO Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1Cl ZINC000223246941 569904836 /nfs/dbraw/zinc/90/48/36/569904836.db2.gz DEUKTWFRUWDOBV-XZOQPEGZSA-N 1 0 455.027 5.228 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000223282676 569906060 /nfs/dbraw/zinc/90/60/60/569906060.db2.gz GFKJSOXOYPNAJE-RTWAWAEBSA-N 1 0 459.040 5.013 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000223285693 569906212 /nfs/dbraw/zinc/90/62/12/569906212.db2.gz XWGXTEUUKOQGES-RTWAWAEBSA-N 1 0 461.418 5.183 40 0 JKABRO CCC1(CC)C[C@H](NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)c2ccccc2O1 ZINC000224194190 569935927 /nfs/dbraw/zinc/93/59/27/569935927.db2.gz SSTCILOIXKWHSY-MHZLTWQESA-N 1 0 454.614 6.057 40 0 JKABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)cc2C)cc1 ZINC000224668760 569952995 /nfs/dbraw/zinc/95/29/95/569952995.db2.gz MZMHTJBUXXZVJJ-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000224807107 569958443 /nfs/dbraw/zinc/95/84/43/569958443.db2.gz QEVNNYRKTVUTIN-PMERELPUSA-N 1 0 499.680 5.377 40 0 JKABRO O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000224928497 569963690 /nfs/dbraw/zinc/96/36/90/569963690.db2.gz CZBBJQXGODSDQE-UHFFFAOYSA-N 1 0 453.630 5.994 40 0 JKABRO O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000225008498 569968876 /nfs/dbraw/zinc/96/88/76/569968876.db2.gz LJBBBVZOTSDYOA-UHFFFAOYSA-N 1 0 469.629 5.230 40 0 JKABRO CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1C ZINC000225151501 569978368 /nfs/dbraw/zinc/97/83/68/569978368.db2.gz ZRXHRAMHTFNVHU-IZZNHLLZSA-N 1 0 482.613 5.101 40 0 JKABRO CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000225337756 569991193 /nfs/dbraw/zinc/99/11/93/569991193.db2.gz XARMJHUAFGGWKW-LOSJGSFVSA-N 1 0 455.587 5.232 40 0 JKABRO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(OC2CCCC2)cc1 ZINC000225363895 569993062 /nfs/dbraw/zinc/99/30/62/569993062.db2.gz QAEGTXUAISOHKX-KAYWLYCHSA-N 1 0 481.625 5.766 40 0 JKABRO CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)CC1 ZINC000225523610 570002266 /nfs/dbraw/zinc/00/22/66/570002266.db2.gz ONPMLRYCRVQRBD-UHFFFAOYSA-N 1 0 455.042 6.291 40 0 JKABRO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)C1 ZINC000225523264 570002314 /nfs/dbraw/zinc/00/23/14/570002314.db2.gz BHKKDQPDGOGVNS-OYRHEFFESA-N 1 0 455.042 6.147 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1 ZINC000225529585 570002977 /nfs/dbraw/zinc/00/29/77/570002977.db2.gz ZODCUSADZSWFQN-FQEVSTJZSA-N 1 0 489.487 7.087 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1 ZINC000225529564 570003004 /nfs/dbraw/zinc/00/30/04/570003004.db2.gz ZODCUSADZSWFQN-HXUWFJFHSA-N 1 0 489.487 7.087 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[N@@H+]4CCC[C@@H](C)C4)cc3)CCCC2)cc1 ZINC000225532050 570003179 /nfs/dbraw/zinc/00/31/79/570003179.db2.gz FUCOCXPZBFRFDO-JOCHJYFZSA-N 1 0 450.623 5.647 40 0 JKABRO CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccccc4F)CCCCC3)cc2)CC1 ZINC000225545558 570004431 /nfs/dbraw/zinc/00/44/31/570004431.db2.gz UTINIBDBAAHPSU-UHFFFAOYSA-N 1 0 452.614 6.167 40 0 JKABRO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4F)CCCCC3)cc2)C1 ZINC000225545274 570004445 /nfs/dbraw/zinc/00/44/45/570004445.db2.gz BBGASRXOAPFWPM-VXKWHMMOSA-N 1 0 452.614 6.023 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccccc3F)CCCCC2)cc1 ZINC000225545684 570004484 /nfs/dbraw/zinc/00/44/84/570004484.db2.gz RCOBADJAZIFHKL-JOCHJYFZSA-N 1 0 452.614 6.310 40 0 JKABRO C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCCCC3)cc2)C1 ZINC000225548478 570004748 /nfs/dbraw/zinc/00/47/48/570004748.db2.gz LVSNYKZQXWLEKU-JOCHJYFZSA-N 1 0 452.614 6.167 40 0 JKABRO CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCCCC3)cc2)CC1 ZINC000225548432 570004760 /nfs/dbraw/zinc/00/47/60/570004760.db2.gz BQJVFQSKNGLNAN-UHFFFAOYSA-N 1 0 452.614 6.167 40 0 JKABRO CC1CC[NH+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)CC1 ZINC000225550788 570005020 /nfs/dbraw/zinc/00/50/20/570005020.db2.gz UDQYDBLFCYUBIN-UHFFFAOYSA-N 1 0 455.042 6.291 40 0 JKABRO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C1 ZINC000225551022 570005027 /nfs/dbraw/zinc/00/50/27/570005027.db2.gz WAXIWDLCDHFVRV-SZPZYZBQSA-N 1 0 469.069 6.537 40 0 JKABRO O=C(Nc1ccc(OCC[NH+]2CCCCCC2)cc1)C1(c2ccccc2Cl)CCCCC1 ZINC000225553984 570005248 /nfs/dbraw/zinc/00/52/48/570005248.db2.gz SVHBICCERCGOMR-UHFFFAOYSA-N 1 0 455.042 6.435 40 0 JKABRO CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)CC1 ZINC000225554218 570005317 /nfs/dbraw/zinc/00/53/17/570005317.db2.gz OMSBIJLRPXTTEE-UHFFFAOYSA-N 1 0 469.069 6.681 40 0 JKABRO O=C(Nc1ccc(OCC[NH+]2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 ZINC000225556217 570005387 /nfs/dbraw/zinc/00/53/87/570005387.db2.gz MGEWPQYGXVWJIN-UHFFFAOYSA-N 1 0 461.433 6.309 40 0 JKABRO O=C(Nc1ccc(OCC[NH+]2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCCC1 ZINC000225556233 570005472 /nfs/dbraw/zinc/00/54/72/570005472.db2.gz LMEUZIZYVGMDMV-UHFFFAOYSA-N 1 0 475.460 6.699 40 0 JKABRO C[C@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCCC3)cc2)C1 ZINC000225556366 570005493 /nfs/dbraw/zinc/00/54/93/570005493.db2.gz YDNORQLKTUMSMS-FQEVSTJZSA-N 1 0 489.487 6.945 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[N@@H+]4CCC[C@@H](C)C4)cc3)CCCCC2)cc1 ZINC000225559420 570005656 /nfs/dbraw/zinc/00/56/56/570005656.db2.gz LTTRSIRLOHIEDM-HSZRJFAPSA-N 1 0 464.650 6.037 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCC(C)CC4)cc3)CCCCC2)cc1 ZINC000225559380 570005682 /nfs/dbraw/zinc/00/56/82/570005682.db2.gz NMHAZDDMYIEUKM-UHFFFAOYSA-N 1 0 464.650 6.037 40 0 JKABRO Cc1ccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCC(C)CC4)cc3)CCOCC2)cc1 ZINC000225569388 570006456 /nfs/dbraw/zinc/00/64/56/570006456.db2.gz WFBSIMLHAFYLNP-UHFFFAOYSA-N 1 0 450.623 5.183 40 0 JKABRO C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)C1 ZINC000225571973 570006558 /nfs/dbraw/zinc/00/65/58/570006558.db2.gz QEYXFKZRKHRLEO-OAQYLSRUSA-N 1 0 454.586 5.013 40 0 JKABRO CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)CC1 ZINC000225571937 570006591 /nfs/dbraw/zinc/00/65/91/570006591.db2.gz KQAAVCLSKLMILH-UHFFFAOYSA-N 1 0 454.586 5.013 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1 ZINC000225574672 570006735 /nfs/dbraw/zinc/00/67/35/570006735.db2.gz IZJYKFQFFWEUOJ-OAQYLSRUSA-N 1 0 454.586 5.156 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1 ZINC000225577803 570007002 /nfs/dbraw/zinc/00/70/02/570007002.db2.gz ZFCVJANVTVBFJJ-OAQYLSRUSA-N 1 0 471.041 5.670 40 0 JKABRO CC1CC[NH+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)CC1 ZINC000225579727 570007131 /nfs/dbraw/zinc/00/71/31/570007131.db2.gz LHPHVCKKGNXMMG-UHFFFAOYSA-N 1 0 457.014 5.138 40 0 JKABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000225583096 570007422 /nfs/dbraw/zinc/00/74/22/570007422.db2.gz ZQWHVPUPFMEBIB-VWLOTQADSA-N 1 0 465.707 6.156 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 ZINC000225582466 570007430 /nfs/dbraw/zinc/00/74/30/570007430.db2.gz JDGGGRHPTRXAKT-UHFFFAOYSA-N 1 0 477.432 5.545 40 0 JKABRO CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCC[NH+]2CCC(C)CC2)cc1 ZINC000225742573 570019158 /nfs/dbraw/zinc/01/91/58/570019158.db2.gz DAPSLWPSOZCJGX-UHFFFAOYSA-N 1 0 460.703 6.384 40 0 JKABRO C[NH+]1CCC(Oc2ccc(CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)CC1 ZINC000225772570 570020915 /nfs/dbraw/zinc/02/09/15/570020915.db2.gz HBTBEFIIDCMDLV-UHFFFAOYSA-N 1 0 457.949 5.318 40 0 JKABRO O=C(NCCCNc1ccnc2cc(Cl)ccc21)[C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000225905096 570026715 /nfs/dbraw/zinc/02/67/15/570026715.db2.gz BPQFDDWOHNRUGN-LJQANCHMSA-N 1 0 471.432 5.372 40 0 JKABRO CC(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCC[N@H+](Cc4ccc(Cl)cc4)C3)cc2)no1 ZINC000225904973 570026837 /nfs/dbraw/zinc/02/68/37/570026837.db2.gz FPBLHGZIBKHWSR-HXUWFJFHSA-N 1 0 452.986 5.288 40 0 JKABRO C[NH+](C)CCOc1ccc(NC(=O)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc2)cn1 ZINC000225944452 570029202 /nfs/dbraw/zinc/02/92/02/570029202.db2.gz UWFDIPQYZWHPET-UHFFFAOYSA-N 1 0 479.624 5.384 40 0 JKABRO CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000226069765 570035502 /nfs/dbraw/zinc/03/55/02/570035502.db2.gz FCDHOGQSOFOHPM-SANMLTNESA-N 1 0 486.672 5.118 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000230148950 570045926 /nfs/dbraw/zinc/04/59/26/570045926.db2.gz XNSULRDAZVJFJG-YECJCPDWSA-N 1 0 496.482 6.991 40 0 JKABRO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000408832465 570052782 /nfs/dbraw/zinc/05/27/82/570052782.db2.gz TZXQTNPONGWAMJ-UHFFFAOYSA-N 1 0 473.926 5.933 40 0 JKABRO O=C(Nc1ccccc1C(F)(F)F)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408843731 570054084 /nfs/dbraw/zinc/05/40/84/570054084.db2.gz TUTIHXRPXFEHAM-UHFFFAOYSA-N 1 0 453.508 5.276 40 0 JKABRO O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408859659 570057172 /nfs/dbraw/zinc/05/71/72/570057172.db2.gz ORKMZFHHYCNCGQ-UHFFFAOYSA-N 1 0 468.428 5.241 40 0 JKABRO O=C(NCCSCc1cccc(Cl)c1)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408868730 570058845 /nfs/dbraw/zinc/05/88/45/570058845.db2.gz PWENIKNDDOQQGE-UHFFFAOYSA-N 1 0 494.104 5.321 40 0 JKABRO Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[nH]c(NCc3ccccc3F)n2)o1 ZINC000247879956 570070598 /nfs/dbraw/zinc/07/05/98/570070598.db2.gz BSPCRAMYTBFTKM-YADHBBJMSA-N 1 0 458.537 5.218 40 0 JKABRO O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000408925137 570078269 /nfs/dbraw/zinc/07/82/69/570078269.db2.gz JYIDSJBPMFILSV-UHFFFAOYSA-N 1 0 485.480 6.215 40 0 JKABRO C=C1[NH+]=C(SCc2ccccc2Cl)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408993355 570094756 /nfs/dbraw/zinc/09/47/56/570094756.db2.gz WGHTXGKNYJEPSI-LJQANCHMSA-N 1 0 479.827 5.873 40 0 JKABRO C=C1[NH+]=C(SCc2cccc3ccccc32)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408993747 570094825 /nfs/dbraw/zinc/09/48/25/570094825.db2.gz XIULRAHCPHGWBC-HSZRJFAPSA-N 1 0 495.442 6.373 40 0 JKABRO C=C1[NH+]=C(SCc2cccc3ccccc32)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408993749 570094868 /nfs/dbraw/zinc/09/48/68/570094868.db2.gz XIULRAHCPHGWBC-QHCPKHFHSA-N 1 0 495.442 6.373 40 0 JKABRO CO[C@@H]1CCC[C@H](C(=O)N[C@H]2CC3(CC[NH2+]CC3)c3c2cccc3-c2ccc(OC(C)C)cc2)C1 ZINC000253377216 570095303 /nfs/dbraw/zinc/09/53/03/570095303.db2.gz WKQBDSYOYHFMAK-LLGBQNBKSA-N 1 0 476.661 5.528 40 0 JKABRO Cc1ncc(C(=O)N(C)C)c([C@H]2CC[C@H](C[NH+](Cc3ccc(F)cc3)Cc3ccc(F)cc3)CC2)n1 ZINC000253530796 570102986 /nfs/dbraw/zinc/10/29/86/570102986.db2.gz AIZGFLKXLJEKKG-SAIGFBBZSA-N 1 0 492.614 5.741 40 0 JKABRO COc1ccc(CCCN2C(=O)CCc3c(C)nc([C@H]4CCC[N@@H+](C5CCCCC5)C4)nc32)cc1 ZINC000257203165 570108731 /nfs/dbraw/zinc/10/87/31/570108731.db2.gz AOXMFCRBTDYRTQ-QHCPKHFHSA-N 1 0 476.665 5.218 40 0 JKABRO C[NH+]1CCC(Cc2cccc(F)c2)(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)CC1 ZINC000257205275 570109428 /nfs/dbraw/zinc/10/94/28/570109428.db2.gz AYINYWLSNBYSRR-UHFFFAOYSA-N 1 0 459.609 5.110 40 0 JKABRO CC(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409051420 570110089 /nfs/dbraw/zinc/11/00/89/570110089.db2.gz CIQROTBSYBDHFW-FDYBNHDGSA-O 1 0 481.403 5.133 40 0 JKABRO CCc1c(C[N@@H+]2CC[C@@H](c3c4ccccc4sc3C(=O)NC(C)C)C2)c2ccccc2n1C ZINC000257210158 570111100 /nfs/dbraw/zinc/11/11/00/570111100.db2.gz BTKZUSFCKRKZBO-LJQANCHMSA-N 1 0 459.659 6.083 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)NC3CCC(C)(C)CC3)[NH2+][C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257212522 570111852 /nfs/dbraw/zinc/11/18/52/570111852.db2.gz CDVCCWHDMDVWGW-LEOXJPRUSA-N 1 0 475.052 5.702 40 0 JKABRO CC(C)c1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)[NH2+]2)c1 ZINC000257215592 570112759 /nfs/dbraw/zinc/11/27/59/570112759.db2.gz CQUJTROZLPCIME-VJTSUQJLSA-N 1 0 465.041 6.240 40 0 JKABRO CC(C)Oc1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)[NH2+]2)c1 ZINC000257215887 570112882 /nfs/dbraw/zinc/11/28/82/570112882.db2.gz CSBDRMCUVRCBBJ-HVCNVCAESA-N 1 0 481.040 5.904 40 0 JKABRO CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)CCC[NH+]4CCCCCC4)CC3)C[C@@H]21 ZINC000257224709 570115635 /nfs/dbraw/zinc/11/56/35/570115635.db2.gz FCZHXWYUAYBCTC-JYFHCDHNSA-N 1 0 454.655 5.200 40 0 JKABRO CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CC[NH+](CCCc2ccccc2)CC1 ZINC000257225285 570115720 /nfs/dbraw/zinc/11/57/20/570115720.db2.gz FFOVIRGMCGTDLY-UHFFFAOYSA-N 1 0 470.657 5.829 40 0 JKABRO COCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@@H]2[C@H]1CCC[C@@H]2[NH2+]CCCc1ccccc1 ZINC000257227829 570116456 /nfs/dbraw/zinc/11/64/56/570116456.db2.gz FRCSYMOTHFYLNX-RAKSCHNQSA-N 1 0 455.042 5.062 40 0 JKABRO Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@@H](c2cccc(Cc3cccc(C)c3)n2)C1 ZINC000257232465 570117889 /nfs/dbraw/zinc/11/78/89/570117889.db2.gz GKYZSFAENAWLQI-AREMUKBSSA-N 1 0 464.613 5.554 40 0 JKABRO C[C@]12C[C@@H]3[NH2+][C@H]1CCCC[C@H]2N(C(=O)c1cc(-c2ccccc2Cl)no1)[C@H]3Cc1ccccc1 ZINC000257237710 570119423 /nfs/dbraw/zinc/11/94/23/570119423.db2.gz HHUGTJCVHHTJAE-BJZLELLRSA-N 1 0 476.020 5.742 40 0 JKABRO COC1(COc2ccc(C)cc2C)CC[NH+](Cc2ccc(OCCCn3cc(C)cn3)cc2)CC1 ZINC000257240210 570120153 /nfs/dbraw/zinc/12/01/53/570120153.db2.gz HSOGGXZMLVNPMH-UHFFFAOYSA-N 1 0 477.649 5.337 40 0 JKABRO CO[C@@]1(COc2ccc(C)cc2)CCC[N@H+](Cc2ccc(OCCCn3cc(C)cn3)cc2)CC1 ZINC000257243014 570121021 /nfs/dbraw/zinc/12/10/21/570121021.db2.gz IFEICPQTFNLLHG-LJAQVGFWSA-N 1 0 477.649 5.419 40 0 JKABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCC[N@H+]3[C@H](C)CCC[C@@H]3C)CCOCC2)cc1 ZINC000257247622 570122470 /nfs/dbraw/zinc/12/24/70/570122470.db2.gz IZUNXDQWJLQMCA-ZRZAMGCNSA-N 1 0 496.667 5.610 40 0 JKABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccc(Cl)cc2)Cc2ccc3cc[nH]c3c2)C1 ZINC000257248847 570122883 /nfs/dbraw/zinc/12/28/83/570122883.db2.gz JFMPZQRRCYSRTN-KAYWLYCHSA-N 1 0 490.003 5.205 40 0 JKABRO Cc1nc(-c2ccccc2F)sc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[NH2+][C@@H]2Cc1ccccc1 ZINC000257249415 570123111 /nfs/dbraw/zinc/12/31/11/570123111.db2.gz JIGUKXNZDZOAGT-FJYFZNAYSA-N 1 0 475.633 5.614 40 0 JKABRO CCCc1ccc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)o1 ZINC000257253938 570124316 /nfs/dbraw/zinc/12/43/16/570124316.db2.gz KAYHDDKBBSEPJM-MHZLTWQESA-N 1 0 489.056 5.104 40 0 JKABRO O=C1CCC[C@]2(C[N@H+](Cc3ccc(-c4cccc(F)c4)cc3)C[C@H]2c2ccc(F)c(F)c2)N1 ZINC000257261894 570126869 /nfs/dbraw/zinc/12/68/69/570126869.db2.gz LJFRWXKYQYWRQP-WNCULLNHSA-N 1 0 450.504 5.409 40 0 JKABRO C[N@@H+]1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1cc(-c3cccc(F)c3)no1)[C@@H]2Cc1ccccc1 ZINC000257265946 570128271 /nfs/dbraw/zinc/12/82/71/570128271.db2.gz MAZLSXPVQGELJX-MHLZDKADSA-N 1 0 459.565 5.179 40 0 JKABRO CC(C)c1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)[NH2+]2)cc1 ZINC000257266185 570128413 /nfs/dbraw/zinc/12/84/13/570128413.db2.gz MBXLULRISKQMQM-VJTSUQJLSA-N 1 0 465.041 6.240 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(F)c3)[NH2+][C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257268767 570129281 /nfs/dbraw/zinc/12/92/81/570129281.db2.gz MNCKWMUMDMXWGD-HJNYFJLDSA-N 1 0 474.502 5.622 40 0 JKABRO COc1ccccc1-c1cccc(C[N@@H+]2C[C@@H](c3cc(F)cc(F)c3)[C@]3(C2)CCCCC(=O)N3)c1 ZINC000257269597 570129549 /nfs/dbraw/zinc/12/95/49/570129549.db2.gz MQPKMGAJQBIVEF-LITSAYRRSA-N 1 0 476.567 5.669 40 0 JKABRO COc1ccc(-c2nccc([C@H]3CCC[N@@H+]3Cc3cccc(OCc4ccccn4)c3)n2)cc1 ZINC000257270673 570129679 /nfs/dbraw/zinc/12/96/79/570129679.db2.gz MVFJDICOSZPWRE-HHHXNRCGSA-N 1 0 452.558 5.463 40 0 JKABRO CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)c(F)c3)[NH2+]2)cc1 ZINC000257277009 570131688 /nfs/dbraw/zinc/13/16/88/570131688.db2.gz NWBPMUXKKYNBKO-YNJKOYDBSA-N 1 0 499.030 6.043 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)[NH2+][C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257277577 570131916 /nfs/dbraw/zinc/13/19/16/570131916.db2.gz NYNDDFIBURMENK-HJNYFJLDSA-N 1 0 490.957 6.136 40 0 JKABRO CCN(C(=O)C1(c2ccccc2)CCCCC1)[C@H]1C[C@@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257278259 570132123 /nfs/dbraw/zinc/13/21/23/570132123.db2.gz OBNKQYJOQKUUAE-SVBPBHIXSA-N 1 0 460.662 5.780 40 0 JKABRO COCCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@@H]2[C@H]1CCC[C@@H]2[NH2+]Cc1ccc(F)cc1 ZINC000257278819 570132245 /nfs/dbraw/zinc/13/22/45/570132245.db2.gz ODUBMSKOWWTWFW-TWZJLLKVSA-N 1 0 459.005 5.159 40 0 JKABRO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCC[NH+]3[C@H](C)CCC[C@H]3C)CCOCC2)c1 ZINC000257281256 570133008 /nfs/dbraw/zinc/13/30/08/570133008.db2.gz OOINTZBSMCZSQG-DHIUTWEWSA-N 1 0 496.667 5.610 40 0 JKABRO CC(C)c1nccn1CCC(=O)N1CCCC[C@@H]1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 ZINC000257281118 570133019 /nfs/dbraw/zinc/13/30/19/570133019.db2.gz ONRZJEPNLYFOQN-HXUWFJFHSA-N 1 0 486.542 5.208 40 0 JKABRO CC1(C(=O)N2CCC[C@H](c3cccc(Cc4ccccc4F)n3)C2)CC[NH+](C2CCCC2)CC1 ZINC000257281593 570133129 /nfs/dbraw/zinc/13/31/29/570133129.db2.gz OQAMKRGTORTYQY-QHCPKHFHSA-N 1 0 463.641 5.562 40 0 JKABRO CC1(C(=O)N2CCC[C@@H](c3cccc(Cc4ccccc4F)n3)C2)CC[NH+](C2CCCC2)CC1 ZINC000257281592 570133179 /nfs/dbraw/zinc/13/31/79/570133179.db2.gz OQAMKRGTORTYQY-HSZRJFAPSA-N 1 0 463.641 5.562 40 0 JKABRO Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCC[N@@H+]2Cc2cccc(Oc3ncccn3)c2)n1 ZINC000257284405 570133960 /nfs/dbraw/zinc/13/39/60/570133960.db2.gz PCOLYGHPZNKBDY-JOCHJYFZSA-N 1 0 458.953 5.299 40 0 JKABRO C[N@@H+]1CCN(CC(=O)N(c2ccccc2)c2ccccc2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257287288 570134917 /nfs/dbraw/zinc/13/49/17/570134917.db2.gz PPHUOBPKQMZNMC-XMMPIXPASA-N 1 0 464.613 5.006 40 0 JKABRO Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCC[N@H+]4[C@H](C)CCC[C@@H]4C)CCOCC3)c2)c1 ZINC000257292082 570136106 /nfs/dbraw/zinc/13/61/06/570136106.db2.gz QJWZJOGMNFWYFS-WMPKNSHKSA-N 1 0 476.705 6.079 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)[NH2+][C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257294253 570136766 /nfs/dbraw/zinc/13/67/66/570136766.db2.gz QTGDCWZCORBFJN-BNQLSCBFSA-N 1 0 499.074 5.702 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)[NH2+][C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257294254 570136817 /nfs/dbraw/zinc/13/68/17/570136817.db2.gz QTGDCWZCORBFJN-VXLYETFRSA-N 1 0 499.074 5.702 40 0 JKABRO 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)[NH2+]1 ZINC000257297377 570137605 /nfs/dbraw/zinc/13/76/05/570137605.db2.gz RGZJAKKMPAXUOV-BVSLBCMMSA-N 1 0 492.630 6.175 40 0 JKABRO OCCC[N@@H+](Cc1ccc(OCc2ccccn2)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257303790 570139467 /nfs/dbraw/zinc/13/94/67/570139467.db2.gz SISWCLYLZBVOGI-AREMUKBSSA-N 1 0 495.623 5.014 40 0 JKABRO O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H](c2ccn(-c3ccccc3)n2)[C@H](c2cccc(F)c2)[NH2+]1 ZINC000257309844 570141477 /nfs/dbraw/zinc/14/14/77/570141477.db2.gz UCPUHEXPFMGBJT-FAFZUEHYSA-N 1 0 484.619 5.283 40 0 JKABRO COCC(=O)N1CCC2(C[N@H+](Cc3cccc(-c4ccccc4)c3)C[C@@H]2c2ccccc2)CC1 ZINC000257311247 570141892 /nfs/dbraw/zinc/14/18/92/570141892.db2.gz UIQNWWHFCXKDRT-MUUNZHRXSA-N 1 0 454.614 5.208 40 0 JKABRO COCC(=O)N1CCC2(C[N@H+](Cc3cccc(-c4ccccc4)c3)C[C@H]2c2ccccc2)CC1 ZINC000257311248 570141919 /nfs/dbraw/zinc/14/19/19/570141919.db2.gz UIQNWWHFCXKDRT-NDEPHWFRSA-N 1 0 454.614 5.208 40 0 JKABRO CC1(C(=O)N2CCC[C@@H](c3nccnc3Oc3ccc(F)cc3)C2)CC[NH+](C2CCCC2)CC1 ZINC000257313311 570142556 /nfs/dbraw/zinc/14/25/56/570142556.db2.gz URTWKNILXMXOSB-HXUWFJFHSA-N 1 0 466.601 5.159 40 0 JKABRO C[C@]12C[C@@H](c3ccc(F)cc3)[N@H+](Cc3cccc(Oc4ncccn4)c3)[C@H]1CCCCC(=O)N2 ZINC000257313295 570142570 /nfs/dbraw/zinc/14/25/70/570142570.db2.gz URSIUITXMPBJSW-DPZBCOQUSA-N 1 0 460.553 5.173 40 0 JKABRO CCN(C(=O)C(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257315306 570143046 /nfs/dbraw/zinc/14/30/46/570143046.db2.gz VATAELJCUMETAV-IZLXSDGUSA-N 1 0 468.641 5.710 40 0 JKABRO CCN(C(=O)C(c1ccccc1)c1ccccc1)[C@H]1C[C@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257315309 570143081 /nfs/dbraw/zinc/14/30/81/570143081.db2.gz VATAELJCUMETAV-WUFINQPMSA-N 1 0 468.641 5.710 40 0 JKABRO Cc1ccc(C(=O)N2CCCC[C@H]3C[N@H+](Cc4ccccc4)C[C@H]32)cc1NCc1ccncc1 ZINC000257315604 570143244 /nfs/dbraw/zinc/14/32/44/570143244.db2.gz VCCWSUCSRIVORQ-XTEPFMGCSA-N 1 0 454.618 5.129 40 0 JKABRO Cn1cc(CCC(=O)N2CCC[C@@H]2c2ccc(C[NH2+]C3Cc4ccccc4C3)cn2)c2ccccc21 ZINC000257317750 570143766 /nfs/dbraw/zinc/14/37/66/570143766.db2.gz VKYWSRSJGLKTNK-SSEXGKCCSA-N 1 0 478.640 5.127 40 0 JKABRO CC(C)CN1C[C@]2(C[N@H+](CCCc3ccccc3)C[C@@H]2c2ccccc2)N(c2ccccc2)C1=O ZINC000257320559 570144669 /nfs/dbraw/zinc/14/46/69/570144669.db2.gz VXIQJDUIOAFXLZ-VEEOACQBSA-N 1 0 467.657 6.056 40 0 JKABRO CC(C)Oc1ccc([C@H]2CN(C(=O)C(C)(c3ccccc3)c3ccccc3)[C@@H]3CC[NH2+]C[C@@H]32)cc1 ZINC000257325090 570145963 /nfs/dbraw/zinc/14/59/63/570145963.db2.gz WRKDBWPTVLDBQV-MPFGFTFXSA-N 1 0 468.641 5.384 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(F)c3)[NH2+][C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257327315 570146673 /nfs/dbraw/zinc/14/66/73/570146673.db2.gz XAXNXSRMWFIQDE-HSQYWUDLSA-N 1 0 458.940 5.395 40 0 JKABRO C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)c1ccccc1 ZINC000409146505 570147162 /nfs/dbraw/zinc/14/71/62/570147162.db2.gz UMDLMXCDVMEIME-HSZRJFAPSA-N 1 0 489.619 5.988 40 0 JKABRO CC(C)(C)CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(Cl)cc2)[NH2+]1 ZINC000257329017 570147262 /nfs/dbraw/zinc/14/72/62/570147262.db2.gz XIAZWWQYVVROMJ-HJNYFJLDSA-N 1 0 459.078 5.809 40 0 JKABRO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@H+](Cc3cccc(Cl)c3)C2)ccc1Cl ZINC000257336172 570149349 /nfs/dbraw/zinc/14/93/49/570149349.db2.gz YNLZLHUWWAZCRD-AREMUKBSSA-N 1 0 491.459 5.212 40 0 JKABRO O=C1O[C@]2(CN1Cc1ccccc1)CCC[N@H+](Cc1ccccc1OCc1ccccn1)CC2 ZINC000257336821 570149484 /nfs/dbraw/zinc/14/94/84/570149484.db2.gz YQEKAJHNETWEJO-MUUNZHRXSA-N 1 0 457.574 5.038 40 0 JKABRO COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@H+](Cc4ccccc4-c4ccccc4F)C[C@@H]32)cc1 ZINC000257340405 570150510 /nfs/dbraw/zinc/15/05/10/570150510.db2.gz ZFXSDXVBTCKCMY-LSMIHOHGSA-N 1 0 458.577 5.338 40 0 JKABRO CC1(C(=O)N2CCC(c3cncc(-c4cccc(Cl)c4)n3)CC2)CC[NH+](C2CCCC2)CC1 ZINC000257340262 570150568 /nfs/dbraw/zinc/15/05/68/570150568.db2.gz ZFGCRJUMBJOERG-UHFFFAOYSA-N 1 0 467.057 5.548 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[N@@H+]4CCCC[C@H]4C)cc3)CCCCC2)cc1 ZINC000260812399 570159030 /nfs/dbraw/zinc/15/90/30/570159030.db2.gz BBIQMBPEKNIBNZ-HSZRJFAPSA-N 1 0 464.650 6.179 40 0 JKABRO CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCC[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000260814564 570159085 /nfs/dbraw/zinc/15/90/85/570159085.db2.gz KNZQKTGGXVBQIG-DEOSSOPVSA-N 1 0 460.703 6.384 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[N@@H+]4CCC[C@H](C)C4)cc3)CCCCC2)cc1 ZINC000260816861 570159214 /nfs/dbraw/zinc/15/92/14/570159214.db2.gz RGMDOXRDQSRFRN-QFIPXVFZSA-N 1 0 450.623 5.647 40 0 JKABRO Cc1cc(NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)ccc1Br ZINC000409183580 570160133 /nfs/dbraw/zinc/16/01/33/570160133.db2.gz CAYXLUGZAUXBRO-UHFFFAOYSA-N 1 0 477.446 6.465 40 0 JKABRO Cc1nc2c(n1CC1CC1)CN(C(=O)Nc1ccccc1F)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306127601 570178044 /nfs/dbraw/zinc/17/80/44/570178044.db2.gz GDGXIUJVDVWXNL-UHFFFAOYSA-N 1 0 487.623 5.322 40 0 JKABRO C[NH+](C)CCCNc1nc(Nc2ccc(Cl)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328995943 570180923 /nfs/dbraw/zinc/18/09/23/570180923.db2.gz JJLCMSZPMVMHQS-UHFFFAOYSA-N 1 0 465.907 5.803 40 0 JKABRO C[NH+](C)CCCNc1nc(Nc2cccc(C(F)(F)F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329003994 570181232 /nfs/dbraw/zinc/18/12/32/570181232.db2.gz KQHQTGFCIOQRRO-UHFFFAOYSA-N 1 0 499.459 5.012 40 0 JKABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccccc2)n1 ZINC000329008983 570181488 /nfs/dbraw/zinc/18/14/88/570181488.db2.gz LTYXHJJMEHWDAL-UHFFFAOYSA-N 1 0 483.460 5.132 40 0 JKABRO CCn1c2ccccc2c2cc(NC(=O)c3ccc(C[N@@H+]4CCc5ccccc5C4)cc3)ccc21 ZINC000408576347 570205879 /nfs/dbraw/zinc/20/58/79/570205879.db2.gz SPSYEOQQLVFBEY-UHFFFAOYSA-N 1 0 459.593 6.625 40 0 JKABRO COc1ccc2c(c1)NC1(CC[NH+](CCCC(=O)c3ccc(C(C)(C)C)cc3)CC1)c1cccn1-2 ZINC000057719409 195357956 /nfs/dbraw/zinc/35/79/56/195357956.db2.gz OEXLCXMKJYJMMP-UHFFFAOYSA-N 1 0 471.645 6.163 40 0 JKABRO COc1ccc2c(c1)NC1(CC[NH+](CCCC3(c4ccc(F)cc4)OCCO3)CC1)c1cccn1-2 ZINC000057719350 195358058 /nfs/dbraw/zinc/35/80/58/195358058.db2.gz AQPJVJXEIKBCMW-UHFFFAOYSA-N 1 0 477.580 5.022 40 0 JKABRO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ncoc1-c1ccccc1F ZINC000057728879 195358716 /nfs/dbraw/zinc/35/87/16/195358716.db2.gz JAVZZWQRIYSCJJ-UHFFFAOYSA-N 1 0 456.521 5.055 40 0 JKABRO Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[nH]c(NCc3ccccc3Cl)n2)o1 ZINC000057773497 195359991 /nfs/dbraw/zinc/35/99/91/195359991.db2.gz CMSWLPNHBBEDRR-FCHUYYIVSA-N 1 0 474.992 5.320 40 0 JKABRO O=C(Nc1cccc(Oc2cc([C@@H]3CCC[NH2+]C3)nc(-c3ccncc3)n2)c1)c1cccc(F)c1 ZINC000057775116 195360453 /nfs/dbraw/zinc/36/04/53/195360453.db2.gz ATTNUGICEVMYBH-HXUWFJFHSA-N 1 0 469.520 5.189 40 0 JKABRO O=S(=O)(N[C@@H](c1ccccc1)[C@@H]([NH2+]Cc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 ZINC000059121205 195389301 /nfs/dbraw/zinc/38/93/01/195389301.db2.gz LODWKVPWTJFICS-SVBPBHIXSA-N 1 0 477.029 5.891 40 0 JKABRO O=S(=O)(N[C@H](c1ccccc1)[C@@H]([NH2+]Cc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 ZINC000059121203 195389402 /nfs/dbraw/zinc/38/94/02/195389402.db2.gz LODWKVPWTJFICS-RRPNLBNLSA-N 1 0 477.029 5.891 40 0 JKABRO COc1c2c(cc3c1[C@@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@H](C)C4(C)C)[N@H+](C)CC3)OCO2 ZINC000106588406 195456070 /nfs/dbraw/zinc/45/60/70/195456070.db2.gz RXLGJHRPYZIAAS-IMRHEYAYSA-N 1 0 465.634 5.590 40 0 JKABRO O[C@@H](CN1CC[NH+]([C@H]2c3ccccc3CSc3ccccc32)CC1)c1ccc(Cl)cc1 ZINC000096251411 130002936 /nfs/dbraw/zinc/00/29/36/130002936.db2.gz OUUZYWUMQUOBSM-AHWVRZQESA-N 1 0 451.035 5.386 40 0 JKABRO COc1c2c(cc3c1[C@@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)[N@H+](C)CC3)OCO2 ZINC000102808131 130313967 /nfs/dbraw/zinc/31/39/67/130313967.db2.gz KIIPWXWTCHRTLY-QFWMQHCXSA-N 1 0 479.661 5.980 40 0 JKABRO CC(C)(C)c1ccc(OCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c(Br)c1 ZINC000044874947 519040035 /nfs/dbraw/zinc/04/00/35/519040035.db2.gz JRKGCYFVQFMHJN-UHFFFAOYSA-N 1 0 473.455 5.428 40 0 JKABRO CCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000016638157 520094717 /nfs/dbraw/zinc/09/47/17/520094717.db2.gz LJZLSMIRWCLVAM-UHFFFAOYSA-N 1 0 475.254 7.013 40 0 JKABRO CC[NH+](CC)CCOC(=O)c1ccc2nc(NC(=O)c3ccc(Cl)cc3Cl)sc2c1 ZINC000006511893 520692572 /nfs/dbraw/zinc/69/25/72/520692572.db2.gz YIUJTWWGGKZNSS-UHFFFAOYSA-N 1 0 466.390 5.354 40 0 JKABRO CCOc1cc(C[NH2+]C(C)(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688534 520707547 /nfs/dbraw/zinc/70/75/47/520707547.db2.gz GEIWZVARNQJHSF-UHFFFAOYSA-N 1 0 461.227 6.622 40 0 JKABRO CCOc1cc(C[NH2+]C2CCCCCC2)cc(Br)c1OCc1ccccc1F ZINC000016688712 520709951 /nfs/dbraw/zinc/70/99/51/520709951.db2.gz LTEJGVFCYZLTPR-UHFFFAOYSA-N 1 0 450.392 6.378 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688497 520715775 /nfs/dbraw/zinc/71/57/75/520715775.db2.gz ZGSSRTDAZRQKOP-UHFFFAOYSA-N 1 0 476.361 6.037 40 0 JKABRO CCOc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccc(F)cc1 ZINC000016688516 520716628 /nfs/dbraw/zinc/71/66/28/520716628.db2.gz MKLPLMGIUIXOQG-UHFFFAOYSA-N 1 0 452.957 6.270 40 0 JKABRO CCOc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccccc1F ZINC000016688724 520716683 /nfs/dbraw/zinc/71/66/83/520716683.db2.gz GVDGOQMQFOUMOO-UHFFFAOYSA-N 1 0 497.408 6.380 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)cc2)cc(Cl)c1OCc1ccccc1Cl ZINC000016688694 520718451 /nfs/dbraw/zinc/71/84/51/520718451.db2.gz QMAXQVCKPZQAKK-UHFFFAOYSA-N 1 0 460.401 6.312 40 0 JKABRO CCOc1cc(C[NH2+]C[C@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688431 520719748 /nfs/dbraw/zinc/71/97/48/520719748.db2.gz HJEMDDLKLAKEGA-GOSISDBHSA-N 1 0 454.792 5.349 40 0 JKABRO CCOc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688485 520720513 /nfs/dbraw/zinc/72/05/13/520720513.db2.gz LSJKIERVLXBRTR-QFIPXVFZSA-N 1 0 474.370 5.389 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)CC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016610310 520729038 /nfs/dbraw/zinc/72/90/38/520729038.db2.gz UARCVQKUPVHTDH-CYBMUJFWSA-N 1 0 461.227 6.622 40 0 JKABRO CC1CC[NH+](Cc2ccc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)CC1 ZINC000020454453 521022082 /nfs/dbraw/zinc/02/20/82/521022082.db2.gz SGIJYVFMCWWDSK-UHFFFAOYSA-N 1 0 468.641 6.699 40 0 JKABRO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCc1ccccc1Cl ZINC000016605820 522441559 /nfs/dbraw/zinc/44/15/59/522441559.db2.gz FKEWRAXNVUJEEN-YFKJYVEOSA-N 1 0 474.472 7.420 40 0 JKABRO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCc1c(Cl)cccc1Cl ZINC000016605935 522442826 /nfs/dbraw/zinc/44/28/26/522442826.db2.gz FSGORVATJUPKAH-YFKJYVEOSA-N 1 0 474.472 7.420 40 0 JKABRO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)ccc1OCc1c(Cl)cccc1Cl ZINC000016196261 522452773 /nfs/dbraw/zinc/45/27/73/522452773.db2.gz OOKGUSKYIBNXJO-UHFFFAOYSA-N 1 0 455.385 6.395 40 0 JKABRO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000016196311 522453121 /nfs/dbraw/zinc/45/31/21/522453121.db2.gz RHSPKEUIKHNNMN-UHFFFAOYSA-N 1 0 455.385 6.395 40 0 JKABRO COc1cc(C[NH2+]CCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016195604 522454888 /nfs/dbraw/zinc/45/48/88/522454888.db2.gz XLAOQVADSSQAPY-UHFFFAOYSA-N 1 0 495.244 6.676 40 0 JKABRO COc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016195625 522458438 /nfs/dbraw/zinc/45/84/38/522458438.db2.gz MQOLSRKSMRGPLY-OAQYLSRUSA-N 1 0 466.792 6.058 40 0 JKABRO COc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000016195756 522462093 /nfs/dbraw/zinc/46/20/93/522462093.db2.gz AIRBCEREEFFJHP-NRFANRHFSA-N 1 0 476.798 5.513 40 0 JKABRO COc1cc(C[NH2+]Cc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016195607 522464354 /nfs/dbraw/zinc/46/43/54/522464354.db2.gz LMWVXRNWGWQTNH-UHFFFAOYSA-N 1 0 499.207 6.772 40 0 JKABRO COc1cc(C[NH2+]Cc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016195609 522468935 /nfs/dbraw/zinc/46/89/35/522468935.db2.gz RQFWTZXSVGAJEP-UHFFFAOYSA-N 1 0 481.217 6.633 40 0 JKABRO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4CC4CCCCC4)n3)cn2)cc1 ZINC000049155195 523746571 /nfs/dbraw/zinc/74/65/71/523746571.db2.gz RTTBZNINVGZALZ-QFIPXVFZSA-N 1 0 461.566 5.110 40 0 biogenic,in-vitro JKABRO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4CCCc4ccccc4)n3)cn2)cc1 ZINC000049155221 523747910 /nfs/dbraw/zinc/74/79/10/523747910.db2.gz BBPTVCJUWVRAAX-DEOSSOPVSA-N 1 0 483.572 5.162 40 0 biogenic,in-vitro JKABRO COc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2Cl)cc1OC ZINC000016227418 523974619 /nfs/dbraw/zinc/97/46/19/523974619.db2.gz JPGXSYSDOFJZKA-UHFFFAOYSA-N 1 0 490.825 6.031 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)cc1OC ZINC000016227399 523975484 /nfs/dbraw/zinc/97/54/84/523975484.db2.gz UXKUEQGASXCIAA-UHFFFAOYSA-N 1 0 476.400 5.931 40 0 JKABRO COc1ccc(CC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1OC ZINC000016227434 523975630 /nfs/dbraw/zinc/97/56/30/523975630.db2.gz QCEAGSGDJFRISY-UHFFFAOYSA-N 1 0 476.400 5.931 40 0 JKABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)cc2)C1 ZINC000020456841 524093789 /nfs/dbraw/zinc/09/37/89/524093789.db2.gz MCYNKUWCMFMAIZ-IBGZPJMESA-N 1 0 481.593 5.111 40 0 JKABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)C1 ZINC000044939106 524234220 /nfs/dbraw/zinc/23/42/20/524234220.db2.gz PVNMKTVVPUHEIB-JOCHJYFZSA-N 1 0 483.656 6.721 40 0 JKABRO Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCC(C)CC3)cc2)cc1 ZINC000020450741 524303226 /nfs/dbraw/zinc/30/32/26/524303226.db2.gz FSSLFZYMOTZVHB-UHFFFAOYSA-N 1 0 491.657 5.588 40 0 JKABRO Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000022534755 525270906 /nfs/dbraw/zinc/27/09/06/525270906.db2.gz FOQANZIPPLUDJS-HXUWFJFHSA-N 1 0 477.630 5.280 40 0 JKABRO COc1cccc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c1OCc1ccc(Cl)cc1Cl ZINC000016606129 526011475 /nfs/dbraw/zinc/01/14/75/526011475.db2.gz AJMAFNPPXQVMJN-GVGIJBBXSA-N 1 0 474.472 7.420 40 0 JKABRO Fc1ccccc1CC[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000016525958 526408508 /nfs/dbraw/zinc/40/85/08/526408508.db2.gz JLEWZVPFLMEZCV-UHFFFAOYSA-N 1 0 454.372 7.197 40 0 JKABRO Clc1ccc(COc2ccc3ccccc3c2C[NH2+]CCc2c[nH]c3ccccc23)c(Cl)c1 ZINC000016525928 526951640 /nfs/dbraw/zinc/95/16/40/526951640.db2.gz XYEWUDCJBNITIS-UHFFFAOYSA-N 1 0 475.419 7.539 40 0 JKABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2c(OCc3ccccc3Cl)ccc3ccccc32)cc1 ZINC000016525950 527311296 /nfs/dbraw/zinc/31/12/96/527311296.db2.gz ICBIYMPGJRVOFE-UHFFFAOYSA-N 1 0 481.017 5.052 40 0 JKABRO O[C@@H](COCCOc1ccc(F)cc1)C[NH+]1CCC(C(c2ccccc2)c2ccccc2)CC1 ZINC000041690346 527657713 /nfs/dbraw/zinc/65/77/13/527657713.db2.gz GOHWEGNDJHIWMJ-HHHXNRCGSA-N 1 0 463.593 5.126 40 0 JKABRO CCc1cc([C@@H](c2ccccc2F)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001236006 553936806 /nfs/dbraw/zinc/93/68/06/553936806.db2.gz JIACWQKOZLMSBD-XMMPIXPASA-N 1 0 451.611 5.429 40 0 JKABRO CCc1cc([C@@H](c2ccc(OC)c(OC)c2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001236012 553936820 /nfs/dbraw/zinc/93/68/20/553936820.db2.gz BXBLFGSYVLGEIM-AREMUKBSSA-N 1 0 493.673 5.307 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001353326 553956508 /nfs/dbraw/zinc/95/65/08/553956508.db2.gz AYGGCGZLFLCSDD-QFIPXVFZSA-N 1 0 452.986 5.008 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001371117 553961170 /nfs/dbraw/zinc/96/11/70/553961170.db2.gz XFHHYWCBESQXGC-QHCPKHFHSA-N 1 0 467.013 5.317 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374270 553962790 /nfs/dbraw/zinc/96/27/90/553962790.db2.gz ORIHWOSIXKVEHE-HHHXNRCGSA-N 1 0 496.590 5.164 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001374996 553963064 /nfs/dbraw/zinc/96/30/64/553963064.db2.gz YQJYFKZJUHNBHA-DEOSSOPVSA-N 1 0 458.610 5.040 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375058 553963071 /nfs/dbraw/zinc/96/30/71/553963071.db2.gz CLGDHAZNVGTDTH-DEOSSOPVSA-N 1 0 476.650 5.462 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375017 553963107 /nfs/dbraw/zinc/96/31/07/553963107.db2.gz XUYJCXDKVBDZMY-QFIPXVFZSA-N 1 0 464.639 5.101 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375045 553963114 /nfs/dbraw/zinc/96/31/14/553963114.db2.gz ZOTISCRAACNQRG-QHCPKHFHSA-N 1 0 478.666 5.492 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375026 553963185 /nfs/dbraw/zinc/96/31/85/553963185.db2.gz ZCXIWIKBIYXYAG-RUZDIDTESA-N 1 0 472.637 5.082 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001378294 553964937 /nfs/dbraw/zinc/96/49/37/553964937.db2.gz QZPHRQURPVBHEB-FQEVSTJZSA-N 1 0 452.986 5.008 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001378302 553965025 /nfs/dbraw/zinc/96/50/25/553965025.db2.gz RBBKKKBZLBBPOQ-QFIPXVFZSA-N 1 0 452.986 5.008 40 0 JKABRO C[C@H](CNc1nc(Nc2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1)[NH+](C)C ZINC000001568008 553978413 /nfs/dbraw/zinc/97/84/13/553978413.db2.gz FCIRGSSWYMPRJB-MRVPVSSYSA-N 1 0 458.608 5.111 40 0 JKABRO CCCC[NH2+]C[C@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000001568011 553978433 /nfs/dbraw/zinc/97/84/33/553978433.db2.gz PFEXDDSOJKRCPF-QHCPKHFHSA-N 1 0 482.468 6.876 40 0 JKABRO CCCC[NH+](CCCC)C[C@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2cc(Cl)ccc21 ZINC000001568044 553978452 /nfs/dbraw/zinc/97/84/52/553978452.db2.gz WCRCZPUUAULIDN-SANMLTNESA-N 1 0 478.891 8.403 40 0 JKABRO O[C@H](c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1)[C@H]1CCCC[NH2+]1 ZINC000001568014 553978468 /nfs/dbraw/zinc/97/84/68/553978468.db2.gz QFSFJKOAOYSRNK-NFBKMPQASA-N 1 0 480.452 6.629 40 0 JKABRO CCC(=O)C(CC[NH+]1CCC2(CCCc3ccccc32)CC1)(c1ccccc1)c1ccccc1 ZINC000001640528 553981168 /nfs/dbraw/zinc/98/11/68/553981168.db2.gz ZVFXEHSJPKPKDW-UHFFFAOYSA-N 1 0 451.654 6.712 40 0 JKABRO COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000001718087 553984719 /nfs/dbraw/zinc/98/47/19/553984719.db2.gz TXMQEVSQDSNZNR-UHFFFAOYSA-N 1 0 455.598 6.300 40 0 JKABRO C[C@@H]1[C@@H](c2ccc(Cl)cc2)[NH2+][C@@H](c2ccc(Cl)cc2)[C@H](C)C1(O)Cc1ccccc1Cl ZINC000001818985 553992934 /nfs/dbraw/zinc/99/29/34/553992934.db2.gz DOEPBBBBSKBRKS-IALYRSQISA-N 1 0 474.859 7.278 40 0 JKABRO O=C(N[C@@H](OC[C@H]1CCC[N@@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc(Cl)c1 ZINC000002137026 554062418 /nfs/dbraw/zinc/06/24/18/554062418.db2.gz DWGJOEKNMCQDLE-KYJSFNMBSA-N 1 0 454.225 5.047 40 0 JKABRO O[C@H](C[NH2+]CCOc1ccccc1OCc1ccccc1)COc1cccc2[nH]c3ccccc3c21 ZINC000002540745 554233811 /nfs/dbraw/zinc/23/38/11/554233811.db2.gz BBRBNXRUKJWSHW-HSZRJFAPSA-N 1 0 482.580 5.308 40 0 in-vitro JKABRO O[C@@H](C[NH2+]CCOc1ccccc1OCc1ccccc1)COc1cccc2[nH]c3ccccc3c21 ZINC000002540744 554233872 /nfs/dbraw/zinc/23/38/72/554233872.db2.gz BBRBNXRUKJWSHW-QHCPKHFHSA-N 1 0 482.580 5.308 40 0 in-vitro JKABRO CSc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCC(C)CC2)cc1 ZINC000002546409 554235020 /nfs/dbraw/zinc/23/50/20/554235020.db2.gz SDMSOVBQVRSOOV-VWLOTQADSA-N 1 0 464.700 7.160 40 0 JKABRO CSc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCCCC2)cc1 ZINC000002546403 554235057 /nfs/dbraw/zinc/23/50/57/554235057.db2.gz UKMRUHLDYQMDEM-DEOSSOPVSA-N 1 0 450.673 6.914 40 0 JKABRO CCOc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCC(C)CC2)cc1 ZINC000002546397 554235063 /nfs/dbraw/zinc/23/50/63/554235063.db2.gz SEODBAJZOYYCIR-AREMUKBSSA-N 1 0 462.659 6.837 40 0 JKABRO CCc1cc([C@@H](c2ccc(SC)cc2)[NH+]2CCCCC2)c(NC(=O)c2ccccc2)s1 ZINC000002551832 554235303 /nfs/dbraw/zinc/23/53/03/554235303.db2.gz RACWPCJCOALSIB-XMMPIXPASA-N 1 0 450.673 6.860 40 0 JKABRO CCc1cc([C@@H](c2cccc(Cl)c2)[NH+]2CCC(C)CC2)c(NC(=O)c2ccccc2)s1 ZINC000002551891 554235696 /nfs/dbraw/zinc/23/56/96/554235696.db2.gz ZASGTWAGVLSTRG-XMMPIXPASA-N 1 0 453.051 7.038 40 0 JKABRO CC[C@@H](C)N1CN(c2ccccc2)C2(CC[NH+](CCCSc3ccc(F)cc3)CC2)C1=O ZINC000003593346 554467136 /nfs/dbraw/zinc/46/71/36/554467136.db2.gz DVXOLMIHFBKPRK-OAQYLSRUSA-N 1 0 455.643 5.247 40 0 JKABRO CCOC(/C=C/C=C1/N(C)c2ccccc2C1(C)C)=C\C=C\C1=[N+](C)c2ccccc2C1(C)C ZINC000005389909 554489297 /nfs/dbraw/zinc/48/92/97/554489297.db2.gz LXORXZFOTBZDMR-UHFFFAOYSA-N 1 0 453.650 7.037 40 0 JKABRO CCCCCc1cc(OC(=O)CCC[NH+](CC)CC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 ZINC000005641950 554492651 /nfs/dbraw/zinc/49/26/51/554492651.db2.gz AQPWWRKGDSHBSA-DNQXCXABSA-N 1 0 455.683 7.058 40 0 JKABRO CC(C(=O)NC(=S)Nc1ccc(C[NH+]2CCCCC2)cc1)(c1ccccc1)c1ccccc1 ZINC000005945234 554497186 /nfs/dbraw/zinc/49/71/86/554497186.db2.gz UJCOYZDSIUIUDS-UHFFFAOYSA-N 1 0 457.643 5.492 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000006078183 554503212 /nfs/dbraw/zinc/50/32/12/554503212.db2.gz KYWGGPQOLQBJGC-UHFFFAOYSA-N 1 0 450.652 5.076 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000006078234 554503227 /nfs/dbraw/zinc/50/32/27/554503227.db2.gz QAOCTBTYYKYYDI-UHFFFAOYSA-N 1 0 480.678 5.084 40 0 JKABRO CCc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000006134838 554506718 /nfs/dbraw/zinc/50/67/18/554506718.db2.gz CJACRTYYVIWVJI-UHFFFAOYSA-N 1 0 464.679 5.248 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006162588 554513948 /nfs/dbraw/zinc/51/39/48/554513948.db2.gz WICJWRBIWNRJNW-UHFFFAOYSA-N 1 0 468.642 5.215 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)Nc3cccc(Cl)c3)cc2c1 ZINC000006197698 554519211 /nfs/dbraw/zinc/51/92/11/554519211.db2.gz JMJRTURKMBTHTL-UHFFFAOYSA-N 1 0 485.097 5.675 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc(-c2ccc(F)cc2)cs1 ZINC000006511289 554548359 /nfs/dbraw/zinc/54/83/59/554548359.db2.gz KGFVMZAGBLHPQJ-UHFFFAOYSA-N 1 0 467.654 6.625 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)c1ccccc1F)c1nc(-c2cc(OC)ccc2OC)cs1 ZINC000006511267 554548370 /nfs/dbraw/zinc/54/83/70/554548370.db2.gz XEUCWVKCJNCIMI-UHFFFAOYSA-N 1 0 471.598 5.345 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)c1ccc(Br)cc1)c1nc(-c2ccc(C)cc2)cs1 ZINC000006511272 554548380 /nfs/dbraw/zinc/54/83/80/554548380.db2.gz GKVLPSCMTIXMGC-UHFFFAOYSA-N 1 0 486.479 6.260 40 0 JKABRO O=C(OC[C@H]1CCC[N@@H+]2CCCC[C@H]12)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000008782792 554679830 /nfs/dbraw/zinc/67/98/30/554679830.db2.gz UATSORGDFWLUQU-UKRRQHHQSA-N 1 0 498.958 5.551 40 0 JKABRO Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccccc2N2CC[NH+](C)CC2)c1Cl ZINC000008832681 554727584 /nfs/dbraw/zinc/72/75/84/554727584.db2.gz SCWBZTINVCYUGB-UHFFFAOYSA-N 1 0 456.801 5.033 40 0 JKABRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1 ZINC000008898244 554788660 /nfs/dbraw/zinc/78/86/60/554788660.db2.gz KEDPYCLKRASXRH-UHFFFAOYSA-N 1 0 489.428 5.132 40 0 JKABRO C[C@H]1[C@@H](c2ccc(Cl)cc2)[NH2+][C@H](c2ccc(Cl)cc2)[C@H](C)C1(O)Cc1ccccc1Cl ZINC000009046446 554870558 /nfs/dbraw/zinc/87/05/58/554870558.db2.gz DOEPBBBBSKBRKS-SEMUBUJISA-N 1 0 474.859 7.278 40 0 JKABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)CC1 ZINC000009062940 554880469 /nfs/dbraw/zinc/88/04/69/554880469.db2.gz RTUXRUGWRBMHPP-UHFFFAOYSA-N 1 0 491.657 5.263 40 0 JKABRO O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063222 554880743 /nfs/dbraw/zinc/88/07/43/554880743.db2.gz RAICDNANBRALKZ-UHFFFAOYSA-N 1 0 461.993 5.121 40 0 JKABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2)cc1 ZINC000009063143 554880770 /nfs/dbraw/zinc/88/07/70/554880770.db2.gz ZDQSYDCNFUKTOK-QFIPXVFZSA-N 1 0 455.602 5.337 40 0 JKABRO Cc1cc(I)ccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063230 554880800 /nfs/dbraw/zinc/88/08/00/554880800.db2.gz RFENVEDLUUIJNH-UHFFFAOYSA-N 1 0 468.766 5.104 40 0 JKABRO O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063244 554881067 /nfs/dbraw/zinc/88/10/67/554881067.db2.gz TVFKUZJQQBJQDW-UHFFFAOYSA-N 1 0 455.385 6.636 40 0 JKABRO O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063316 554881074 /nfs/dbraw/zinc/88/10/74/554881074.db2.gz FNJTWOQIZJOXBD-UHFFFAOYSA-N 1 0 476.020 5.163 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)cc2)cc1C ZINC000009063611 554881389 /nfs/dbraw/zinc/88/13/89/554881389.db2.gz BFSORGRGFIHMCN-UHFFFAOYSA-N 1 0 495.620 5.094 40 0 JKABRO O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000009063491 554881416 /nfs/dbraw/zinc/88/14/16/554881416.db2.gz MEBWZGARAFVDOZ-UHFFFAOYSA-N 1 0 455.426 5.394 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4F)CC3)cc2)c(C)c1 ZINC000009063514 554881419 /nfs/dbraw/zinc/88/14/19/554881419.db2.gz KZIGGFFXZBUILO-UHFFFAOYSA-N 1 0 495.620 5.094 40 0 JKABRO C[NH+]1CCC(C(=O)Nc2ccccc2)(N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2)CC1 ZINC000009562447 555363110 /nfs/dbraw/zinc/36/31/10/555363110.db2.gz JBQLUNADGNPXNJ-UHFFFAOYSA-N 1 0 461.993 5.086 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013494719 555405963 /nfs/dbraw/zinc/40/59/63/555405963.db2.gz ICGCJYJCDJNCRO-RUZDIDTESA-N 1 0 488.636 5.212 40 0 JKABRO CC[C@H](c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494751 555406051 /nfs/dbraw/zinc/40/60/51/555406051.db2.gz UCHGIHICIQIGQD-AREMUKBSSA-N 1 0 484.648 5.790 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000013494721 555406109 /nfs/dbraw/zinc/40/61/09/555406109.db2.gz YFUAIPMAVACAQX-SANMLTNESA-N 1 0 486.620 5.182 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494784 555406436 /nfs/dbraw/zinc/40/64/36/555406436.db2.gz NZKGOXUFRVTDAC-SANMLTNESA-N 1 0 470.621 5.400 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494780 555406548 /nfs/dbraw/zinc/40/65/48/555406548.db2.gz CUHNKZOOZAAMHF-VWLOTQADSA-N 1 0 472.637 5.430 40 0 JKABRO CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494817 555406552 /nfs/dbraw/zinc/40/65/52/555406552.db2.gz SLXYNJGXDDVQIE-AREMUKBSSA-N 1 0 484.648 5.708 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C3CCCC3)C(C)C)C3CCCC3)cc2c1 ZINC000013498439 555420743 /nfs/dbraw/zinc/42/07/43/555420743.db2.gz BRRZYYVABVPRQX-RUZDIDTESA-N 1 0 462.642 5.334 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498492 555421310 /nfs/dbraw/zinc/42/13/10/555421310.db2.gz CRHQTRTXNYCAAL-HSZRJFAPSA-N 1 0 450.631 5.110 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498526 555421508 /nfs/dbraw/zinc/42/15/08/555421508.db2.gz OUJUMELNPLSWRN-RUZDIDTESA-N 1 0 462.642 5.470 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013498562 555422033 /nfs/dbraw/zinc/42/20/33/555422033.db2.gz UVOCGURKOOMAIG-SANMLTNESA-N 1 0 486.664 5.676 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013498713 555423853 /nfs/dbraw/zinc/42/38/53/555423853.db2.gz SRHSJWNNYWEJIV-VWLOTQADSA-N 1 0 488.636 5.068 40 0 JKABRO COc1ccc2cc(C[N@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498735 555424132 /nfs/dbraw/zinc/42/41/32/555424132.db2.gz KHNAXSSKLZQUHT-AREMUKBSSA-N 1 0 492.668 5.560 40 0 JKABRO COc1ccc2cc(C[N@H+]([C@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498728 555424166 /nfs/dbraw/zinc/42/41/66/555424166.db2.gz RIBNELJUSIBAQI-VWLOTQADSA-N 1 0 478.641 5.170 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498848 555424983 /nfs/dbraw/zinc/42/49/83/555424983.db2.gz BJWBAXZYXVUCNV-HSZRJFAPSA-N 1 0 450.631 5.028 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2cc1C ZINC000013498878 555425511 /nfs/dbraw/zinc/42/55/11/555425511.db2.gz ZFXVMJABUFAGKQ-AREMUKBSSA-N 1 0 476.669 5.779 40 0 JKABRO Cc1cc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498877 555425548 /nfs/dbraw/zinc/42/55/48/555425548.db2.gz BPTDVHZZGPYHPE-VWLOTQADSA-N 1 0 490.677 5.708 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCCC3)c(=O)[nH]c2cc1C ZINC000013498910 555425900 /nfs/dbraw/zinc/42/59/00/555425900.db2.gz GJWVNGAQQDOGHE-MUUNZHRXSA-N 1 0 498.675 5.712 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCCC3)c(=O)[nH]c2cc1C ZINC000013498911 555425942 /nfs/dbraw/zinc/42/59/42/555425942.db2.gz GJWVNGAQQDOGHE-NDEPHWFRSA-N 1 0 498.675 5.712 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2cc1C ZINC000013498893 555425993 /nfs/dbraw/zinc/42/59/93/555425993.db2.gz SRWWWUQYVVCLSC-MHZLTWQESA-N 1 0 490.696 6.169 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499017 555427289 /nfs/dbraw/zinc/42/72/89/555427289.db2.gz CYQNEGBSFZNCRN-DEOSSOPVSA-N 1 0 464.658 5.418 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013499004 555427315 /nfs/dbraw/zinc/42/73/15/555427315.db2.gz FVIVFHJYOHHRBG-HSZRJFAPSA-N 1 0 450.631 5.028 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013499043 555427707 /nfs/dbraw/zinc/42/77/07/555427707.db2.gz JOJUMNFTHJVSPA-MHZLTWQESA-N 1 0 490.696 6.169 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013499097 555427907 /nfs/dbraw/zinc/42/79/07/555427907.db2.gz RWAXRGZUYFNZSC-SANMLTNESA-N 1 0 488.636 5.305 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1C ZINC000013499138 555428381 /nfs/dbraw/zinc/42/83/81/555428381.db2.gz UERMRJRWSQXSKQ-HHHXNRCGSA-N 1 0 490.696 6.169 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2c1C ZINC000013499164 555428854 /nfs/dbraw/zinc/42/88/54/555428854.db2.gz CTOCVLZYAAZHJA-MUUNZHRXSA-N 1 0 498.675 5.516 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499288 555429831 /nfs/dbraw/zinc/42/98/31/555429831.db2.gz BVBFNXGIJBZLMM-VWLOTQADSA-N 1 0 462.642 5.614 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499315 555430328 /nfs/dbraw/zinc/43/03/28/555430328.db2.gz JYQDFUYXAIJDMD-AREMUKBSSA-N 1 0 470.621 5.157 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499316 555430436 /nfs/dbraw/zinc/43/04/36/555430436.db2.gz JYQDFUYXAIJDMD-SANMLTNESA-N 1 0 470.621 5.157 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013499375 555430843 /nfs/dbraw/zinc/43/08/43/555430843.db2.gz RWBHZZRJHXPPPT-RUZDIDTESA-N 1 0 478.641 5.314 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013499373 555430853 /nfs/dbraw/zinc/43/08/53/555430853.db2.gz CEPBSJONPWPAAV-AREMUKBSSA-N 1 0 492.668 5.705 40 0 JKABRO CCC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499334 555430979 /nfs/dbraw/zinc/43/09/79/555430979.db2.gz KIPXVWXOTWRDNY-MHZLTWQESA-N 1 0 484.648 5.352 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499491 555432339 /nfs/dbraw/zinc/43/23/39/555432339.db2.gz AYUNZVIYRUWXGU-MUUNZHRXSA-N 1 0 498.675 5.856 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499571 555432948 /nfs/dbraw/zinc/43/29/48/555432948.db2.gz RETQJXOEBNHYDP-RUZDIDTESA-N 1 0 462.642 5.533 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499577 555432956 /nfs/dbraw/zinc/43/29/56/555432956.db2.gz VYNXUDSSEYHIPO-HHHXNRCGSA-N 1 0 490.696 6.313 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499611 555433507 /nfs/dbraw/zinc/43/35/07/555433507.db2.gz XCHCDOYVDARMFZ-AREMUKBSSA-N 1 0 488.636 5.449 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 ZINC000013499659 555433959 /nfs/dbraw/zinc/43/39/59/555433959.db2.gz VEIUBBSEXTYODF-XMMPIXPASA-N 1 0 474.609 5.059 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 ZINC000013499660 555434034 /nfs/dbraw/zinc/43/40/34/555434034.db2.gz VEIUBBSEXTYODF-DEOSSOPVSA-N 1 0 474.609 5.059 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500071 555435973 /nfs/dbraw/zinc/43/59/73/555435973.db2.gz OHWSQCSMODGDAO-XMMPIXPASA-N 1 0 474.609 5.059 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500080 555436385 /nfs/dbraw/zinc/43/63/85/555436385.db2.gz YMTFJSWJYUAEPL-VWLOTQADSA-N 1 0 476.669 5.923 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500084 555436538 /nfs/dbraw/zinc/43/65/38/555436538.db2.gz GMUYPWNZLNAASI-MHZLTWQESA-N 1 0 498.675 5.856 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500114 555436833 /nfs/dbraw/zinc/43/68/33/555436833.db2.gz DJZCDQSUMZSGGP-QFIPXVFZSA-N 1 0 450.631 5.254 40 0 JKABRO CCC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500112 555436885 /nfs/dbraw/zinc/43/68/85/555436885.db2.gz PKYRGGXIRASGCU-SANMLTNESA-N 1 0 484.648 5.352 40 0 JKABRO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500163 555437297 /nfs/dbraw/zinc/43/72/97/555437297.db2.gz ZLFHBEYJKTYQAD-RUZDIDTESA-N 1 0 474.609 5.140 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013500199 555437609 /nfs/dbraw/zinc/43/76/09/555437609.db2.gz GJNBMPIFAUDYPW-JOCHJYFZSA-N 1 0 494.640 5.065 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013500202 555437726 /nfs/dbraw/zinc/43/77/26/555437726.db2.gz HJYHFZXACLNYIU-QHCPKHFHSA-N 1 0 492.624 5.035 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500192 555437753 /nfs/dbraw/zinc/43/77/53/555437753.db2.gz GXJYXKONPHWGFJ-SANMLTNESA-N 1 0 492.668 5.705 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500187 555437860 /nfs/dbraw/zinc/43/78/60/555437860.db2.gz RWFQHDPVVVDDAZ-XMMPIXPASA-N 1 0 480.657 5.344 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500191 555437870 /nfs/dbraw/zinc/43/78/70/555437870.db2.gz GXJYXKONPHWGFJ-AREMUKBSSA-N 1 0 492.668 5.705 40 0 JKABRO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500595 555441783 /nfs/dbraw/zinc/44/17/83/555441783.db2.gz GQUNQRZZJGQMDM-SANMLTNESA-N 1 0 476.669 5.779 40 0 JKABRO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500596 555441904 /nfs/dbraw/zinc/44/19/04/555441904.db2.gz UYDCLPIQSKILLH-MUUNZHRXSA-N 1 0 498.675 5.712 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)cc2c1 ZINC000013500629 555442061 /nfs/dbraw/zinc/44/20/61/555442061.db2.gz YDRDOWAKNFQVEF-VWLOTQADSA-N 1 0 462.642 5.470 40 0 JKABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500642 555442067 /nfs/dbraw/zinc/44/20/67/555442067.db2.gz XOBHMKTWJOGOOY-XMMPIXPASA-N 1 0 464.658 5.500 40 0 JKABRO Cc1cccc2cc(C[N@@H+]([C@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c12 ZINC000013500619 555442151 /nfs/dbraw/zinc/44/21/51/555442151.db2.gz ZAQRHAJRQDWOCO-MHZLTWQESA-N 1 0 484.648 5.208 40 0 JKABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)cc2c1 ZINC000013500630 555442164 /nfs/dbraw/zinc/44/21/64/555442164.db2.gz XRPWNQMCCLYIJX-AREMUKBSSA-N 1 0 470.621 5.013 40 0 JKABRO Cc1cccc2cc(C[N@@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)c(=O)[nH]c12 ZINC000013500607 555442171 /nfs/dbraw/zinc/44/21/71/555442171.db2.gz RARIDUGYSZASEG-VWLOTQADSA-N 1 0 462.642 5.470 40 0 JKABRO Cc1cccc2cc(C[N@@H+]([C@@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c12 ZINC000013500618 555442217 /nfs/dbraw/zinc/44/22/17/555442217.db2.gz ZAQRHAJRQDWOCO-HHHXNRCGSA-N 1 0 484.648 5.208 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C3CCCC3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500677 555442620 /nfs/dbraw/zinc/44/26/20/555442620.db2.gz MAPBGMKPPIUUNK-AREMUKBSSA-N 1 0 492.668 5.560 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501092 555447291 /nfs/dbraw/zinc/44/72/91/555447291.db2.gz VRKSPUYSCDTPLK-XMMPIXPASA-N 1 0 474.609 5.059 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501088 555447318 /nfs/dbraw/zinc/44/73/18/555447318.db2.gz DCKNWMCSMIFRKK-AREMUKBSSA-N 1 0 484.648 5.466 40 0 JKABRO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501162 555448052 /nfs/dbraw/zinc/44/80/52/555448052.db2.gz LXRAUNPQWLIIQE-AREMUKBSSA-N 1 0 470.621 5.157 40 0 JKABRO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501172 555448176 /nfs/dbraw/zinc/44/81/76/555448176.db2.gz DSDVASXNBUVQEX-HHHXNRCGSA-N 1 0 484.648 5.352 40 0 JKABRO Clc1cccc(-c2cc3nc4c(c(NC5CC[NH+](Cc6ccccc6)CC5)n3n2)CCC4)c1 ZINC000013562662 555497313 /nfs/dbraw/zinc/49/73/13/555497313.db2.gz IWLHTGAYUDQZMG-UHFFFAOYSA-N 1 0 458.009 5.615 40 0 JKABRO C[NH+]1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)c2cn(Cc3ccccc3)c3ccsc23)CC1 ZINC000013565079 555500931 /nfs/dbraw/zinc/50/09/31/555500931.db2.gz DTVGPLHMCRDJCG-UHFFFAOYSA-N 1 0 487.625 5.216 40 0 JKABRO [NH2+]=C(Nc1ccccc1C(F)(F)F)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1 ZINC000013634112 555543907 /nfs/dbraw/zinc/54/39/07/555543907.db2.gz RLSIVPQRFFVKOA-UHFFFAOYSA-N 1 0 476.509 5.149 40 0 JKABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1c(Cl)cccc1Cl ZINC000013895561 555642806 /nfs/dbraw/zinc/64/28/06/555642806.db2.gz KLUNWMYFTFKBAB-SNWHFVAUSA-N 1 0 474.472 7.276 40 0 JKABRO CC[NH+](CC)Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 ZINC000020110730 555646938 /nfs/dbraw/zinc/64/69/38/555646938.db2.gz GORKBBBDVRLQDT-UHFFFAOYSA-N 1 0 486.037 5.543 40 0 JKABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)cc2)C1 ZINC000020112219 555649632 /nfs/dbraw/zinc/64/96/32/555649632.db2.gz FCDNAPDEHMPKRW-JOCHJYFZSA-N 1 0 455.602 5.143 40 0 JKABRO O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000010315005 555681228 /nfs/dbraw/zinc/68/12/28/555681228.db2.gz JVHZBOCWOFZNIV-UHFFFAOYSA-N 1 0 485.609 5.489 40 0 JKABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000010328112 555686206 /nfs/dbraw/zinc/68/62/06/555686206.db2.gz ZZUNIBWGZBIQTF-UHFFFAOYSA-N 1 0 484.021 5.379 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)cc1Cl ZINC000010334913 555690064 /nfs/dbraw/zinc/69/00/64/555690064.db2.gz QXPXDQILRWBZPP-UHFFFAOYSA-N 1 0 484.021 5.297 40 0 JKABRO Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)c1 ZINC000010369894 555699135 /nfs/dbraw/zinc/69/91/35/555699135.db2.gz WXWBTDMKABIMRW-UHFFFAOYSA-N 1 0 463.603 5.034 40 0 JKABRO O=C(NCCSc1ccc(Cl)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000020239919 555734555 /nfs/dbraw/zinc/73/45/55/555734555.db2.gz GWFHRRFMVFQMMW-UHFFFAOYSA-N 1 0 479.089 6.317 40 0 JKABRO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000020239956 555734803 /nfs/dbraw/zinc/73/48/03/555734803.db2.gz FMIPUAJJAUXPBQ-UHFFFAOYSA-N 1 0 486.965 7.066 40 0 JKABRO O=C(Nc1ccc(Br)cc1)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020241747 555737209 /nfs/dbraw/zinc/73/72/09/555737209.db2.gz DTTWCUAUAHWTSK-UHFFFAOYSA-N 1 0 450.380 5.024 40 0 JKABRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 ZINC000014277238 555785593 /nfs/dbraw/zinc/78/55/93/555785593.db2.gz KBGFUIOWXMQMBO-UHFFFAOYSA-N 1 0 489.428 5.132 40 0 JKABRO O=c1cc(-c2ccccc2Cl)nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]1 ZINC000014608501 555836763 /nfs/dbraw/zinc/83/67/63/555836763.db2.gz WEYMCQDCMFGUQT-UHFFFAOYSA-N 1 0 456.977 5.002 40 0 JKABRO O=C(c1c[nH]c2ccccc12)[C@@H](O)[C@H](c1ccc(Cl)cc1)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000015017731 555858885 /nfs/dbraw/zinc/85/88/85/555858885.db2.gz RSNWAQHUGWKRKE-YTMVLYRLSA-N 1 0 473.016 6.061 40 0 JKABRO O=C(c1c[nH]c2ccccc12)[C@@H](O)[C@@H](c1ccc(Cl)cc1)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000015017733 555859074 /nfs/dbraw/zinc/85/90/74/555859074.db2.gz RSNWAQHUGWKRKE-PXJZQJOASA-N 1 0 473.016 6.061 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1 ZINC000022073790 555870238 /nfs/dbraw/zinc/87/02/38/555870238.db2.gz FBEHZWUKNLGEQV-UHFFFAOYSA-N 1 0 470.451 6.485 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022073653 555870311 /nfs/dbraw/zinc/87/03/11/555870311.db2.gz DHSOLJPQBXMTKR-UHFFFAOYSA-N 1 0 450.793 6.914 40 0 JKABRO CCOc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1 ZINC000022073643 555870320 /nfs/dbraw/zinc/87/03/20/555870320.db2.gz LEQSXQZIGKLAEG-FRYXCQQQSA-N 1 0 454.054 7.012 40 0 JKABRO CCOc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccccc1F ZINC000022073849 555870570 /nfs/dbraw/zinc/87/05/70/555870570.db2.gz AJURYNLPGWQNJS-UHFFFAOYSA-N 1 0 488.441 6.480 40 0 JKABRO Clc1ccccc1COc1ccc(Br)cc1C[NH2+]C12CC3CC(CC(C3)C1)C2 ZINC000022073810 555870582 /nfs/dbraw/zinc/87/05/82/555870582.db2.gz BPKVXECIXNRWHZ-UHFFFAOYSA-N 1 0 460.843 6.740 40 0 JKABRO COc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022073887 555870602 /nfs/dbraw/zinc/87/06/02/555870602.db2.gz XLCFXWRXLDRBTG-UHFFFAOYSA-N 1 0 480.863 7.293 40 0 JKABRO CCOc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccc(F)cc1 ZINC000022073836 555870658 /nfs/dbraw/zinc/87/06/58/555870658.db2.gz TUYOYTPBOMIJHK-UHFFFAOYSA-N 1 0 488.441 6.480 40 0 JKABRO C[C@@H]([NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000022074169 555870898 /nfs/dbraw/zinc/87/08/98/555870898.db2.gz SRAQYUYRCJNAJG-OAHLLOKOSA-N 1 0 465.218 7.186 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000022074181 555871022 /nfs/dbraw/zinc/87/10/22/555871022.db2.gz SLSLLRHUBLVKJK-KRWDZBQOSA-N 1 0 458.371 6.417 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022074197 555871100 /nfs/dbraw/zinc/87/11/00/555871100.db2.gz UNSLPCUUPXODCX-INIZCTEOSA-N 1 0 464.820 7.475 40 0 JKABRO COc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022076291 555871141 /nfs/dbraw/zinc/87/11/41/555871141.db2.gz GVHQUYHNTVCCLW-UHFFFAOYSA-N 1 0 466.847 6.893 40 0 JKABRO Clc1ccc(COc2ccc(Br)cc2C[NH2+]C2CCCCCCC2)c(Cl)c1 ZINC000022076310 555871228 /nfs/dbraw/zinc/87/12/28/555871228.db2.gz MFWSSBYJGRXQKH-UHFFFAOYSA-N 1 0 471.266 7.537 40 0 JKABRO CCOc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022076305 555871265 /nfs/dbraw/zinc/87/12/65/555871265.db2.gz YLYVQPDMEYCWQK-UHFFFAOYSA-N 1 0 480.874 7.283 40 0 JKABRO COc1cc(C[NH2+]C(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccccc1Cl ZINC000022076248 555871273 /nfs/dbraw/zinc/87/12/73/555871273.db2.gz FNWGXJTUSPDEOI-UHFFFAOYSA-N 1 0 468.863 6.995 40 0 JKABRO COc1ccc(C[NH2+]Cc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 ZINC000022076785 555871640 /nfs/dbraw/zinc/87/16/40/555871640.db2.gz SLCUULPKGRRRCX-UHFFFAOYSA-N 1 0 466.792 6.533 40 0 JKABRO COc1ccc(C[NH2+]Cc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000022076755 555871674 /nfs/dbraw/zinc/87/16/74/555871674.db2.gz MDBJLLRTNPIXNF-UHFFFAOYSA-N 1 0 481.217 6.633 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000022076753 555871691 /nfs/dbraw/zinc/87/16/91/555871691.db2.gz CMWKOIDWMMLTGC-UHFFFAOYSA-N 1 0 490.825 6.379 40 0 JKABRO Clc1ccc(COc2cccc(C[NH2+]CCSc3nnnn3-c3ccccc3)c2)c(Cl)c1 ZINC000022107886 555874698 /nfs/dbraw/zinc/87/46/98/555874698.db2.gz GXSQWSPRHLTNNG-UHFFFAOYSA-N 1 0 486.428 5.430 40 0 JKABRO Clc1ccc(COc2ccc(C[NH2+]CCSc3nnnn3-c3ccccc3)cc2)c(Cl)c1 ZINC000022107759 555874716 /nfs/dbraw/zinc/87/47/16/555874716.db2.gz JUSGQSLKKSSEKW-UHFFFAOYSA-N 1 0 486.428 5.430 40 0 JKABRO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108168 555875321 /nfs/dbraw/zinc/87/53/21/555875321.db2.gz CDMZUFSEJUHNTP-PSGCCHQVSA-N 1 0 487.648 5.397 40 0 JKABRO COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C[NH2+]C34CC5C[C@@](C)(C3)C[C@](C)(C5)C4)o2)c1 ZINC000022108490 555875649 /nfs/dbraw/zinc/87/56/49/555875649.db2.gz FDLKWVZIYBHIAC-YQXGYKTQSA-N 1 0 451.563 5.358 40 0 JKABRO O[C@@]1(c2ccc(-c3ccccc3)cc2)CN(c2ccc(Br)cc2)C2=[N+]1CCCCC2 ZINC000022408058 555929998 /nfs/dbraw/zinc/92/99/98/555929998.db2.gz PZEHJZVKPAILBJ-AREMUKBSSA-N 1 0 462.411 5.766 40 0 JKABRO CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)cc2)CC1 ZINC000022532973 555932761 /nfs/dbraw/zinc/93/27/61/555932761.db2.gz JYFQSHSWNZEWFT-UHFFFAOYSA-N 1 0 481.593 5.111 40 0 JKABRO CC(C)(C)c1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)NCc3ccc(F)cc3)no2)cc1 ZINC000015673724 555932856 /nfs/dbraw/zinc/93/28/56/555932856.db2.gz ZASZKWDQSCTNAO-VXKWHMMOSA-N 1 0 463.597 5.253 40 0 biogenic,in-vitro JKABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000022741531 555949502 /nfs/dbraw/zinc/94/95/02/555949502.db2.gz CZBPBZAZTNOXBX-UHFFFAOYSA-N 1 0 484.419 5.432 40 0 JKABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000022746215 555951074 /nfs/dbraw/zinc/95/10/74/555951074.db2.gz AQIOJZGQNQHEPR-UHFFFAOYSA-N 1 0 488.440 6.366 40 0 JKABRO COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000022753007 555953045 /nfs/dbraw/zinc/95/30/45/555953045.db2.gz STWZKLQMCJBOTK-RMKNXTFCSA-N 1 0 494.227 5.468 40 0 JKABRO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cc(Cl)ccc1Cl ZINC000022820281 555954986 /nfs/dbraw/zinc/95/49/86/555954986.db2.gz UWRYNMFPDSUGQT-UHFFFAOYSA-N 1 0 499.467 5.442 40 0 JKABRO C[NH+]1CCN(CCCCN2c3ccccc3Sc3ccc(C(=O)c4ccccc4)cc32)CC1 ZINC000022859371 555962367 /nfs/dbraw/zinc/96/23/67/555962367.db2.gz YVRLVNJCHMOEHI-UHFFFAOYSA-N 1 0 457.643 5.548 40 0 JKABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CC2CCCCC2)on1)N1CCC(Cc2ccccc2)CC1 ZINC000012482338 555985755 /nfs/dbraw/zinc/98/57/55/555985755.db2.gz GYKNQYSBQYJFAU-SVBPBHIXSA-N 1 0 477.693 5.437 40 0 biogenic,in-vitro JKABRO CCOc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCC[N@@H+]1CC ZINC000012635667 556094763 /nfs/dbraw/zinc/09/47/63/556094763.db2.gz BHNGUYDXUPDCOT-HSZRJFAPSA-N 1 0 492.689 5.227 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000012703906 556103173 /nfs/dbraw/zinc/10/31/73/556103173.db2.gz WVQKMMYRMRVPBH-UHFFFAOYSA-N 1 0 452.574 5.050 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012703897 556103189 /nfs/dbraw/zinc/10/31/89/556103189.db2.gz XDLJLDDWJMWUHT-UHFFFAOYSA-N 1 0 469.029 5.564 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012704985 556103564 /nfs/dbraw/zinc/10/35/64/556103564.db2.gz DEIVLOVSAIYFPR-UHFFFAOYSA-N 1 0 469.029 5.564 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000012706634 556103746 /nfs/dbraw/zinc/10/37/46/556103746.db2.gz XYADJIGFYWESRW-UHFFFAOYSA-N 1 0 469.029 5.510 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000012708354 556104121 /nfs/dbraw/zinc/10/41/21/556104121.db2.gz KIVFLQCSWMYBKD-UHFFFAOYSA-N 1 0 485.028 5.346 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCC[N@@H+]3CC)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000012708912 556104132 /nfs/dbraw/zinc/10/41/32/556104132.db2.gz BMJVYXRJURWRDL-QFIPXVFZSA-N 1 0 483.012 5.099 40 0 JKABRO CN(C)c1ccc([C@@H]2[C@@H](c3ccccc3)[NH2+][C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000016186448 556128300 /nfs/dbraw/zinc/12/83/00/556128300.db2.gz IUYBJZJUPWWGKT-VATRIRCNSA-N 1 0 492.666 7.889 40 0 JKABRO CCOC(=O)Cc1cnc(-[n+]2c(C(=O)OCC)cc(-c3ccccc3)cc2-c2ccccc2)s1 ZINC000016382772 556136608 /nfs/dbraw/zinc/13/66/08/556136608.db2.gz CBUJYDOZYSTSQH-UHFFFAOYSA-N 1 0 473.574 5.036 40 0 JKABRO C[C@@H]([NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21)C12CC3CC(CC(C3)C1)C2 ZINC000016576106 556144958 /nfs/dbraw/zinc/14/49/58/556144958.db2.gz NQVLFNJRTJPNHR-QYNNZWMWSA-N 1 0 494.506 8.420 40 0 JKABRO C[C@H]([NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000016576154 556145268 /nfs/dbraw/zinc/14/52/68/556145268.db2.gz KDUQDIOOAOEBLZ-BALBBAFXSA-N 1 0 488.897 7.376 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccccc2F)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688583 556152130 /nfs/dbraw/zinc/15/21/30/556152130.db2.gz GRMWYYGAFHXKPR-UHFFFAOYSA-N 1 0 482.810 7.096 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccccc2F)cc(Br)c1OCc1ccccc1 ZINC000016688618 556152353 /nfs/dbraw/zinc/15/23/53/556152353.db2.gz FNTZVZMJXQSLOK-UHFFFAOYSA-N 1 0 458.371 5.898 40 0 JKABRO CCOc1cc(C[NH2+]Cc2cccs2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688590 556152420 /nfs/dbraw/zinc/15/24/20/556152420.db2.gz LKXWVJWPTXAHDH-UHFFFAOYSA-N 1 0 456.822 6.976 40 0 JKABRO CCOc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccccc1 ZINC000016688612 556152461 /nfs/dbraw/zinc/15/24/61/556152461.db2.gz PDVVAGLJCMJSIG-UHFFFAOYSA-N 1 0 479.418 6.240 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccccc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000016688932 556152657 /nfs/dbraw/zinc/15/26/57/556152657.db2.gz WNDHSFMZAYLKQZ-UHFFFAOYSA-N 1 0 472.507 5.454 40 0 JKABRO CC[NH+](CC)CCNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1 ZINC000016768342 556158504 /nfs/dbraw/zinc/15/85/04/556158504.db2.gz CCMMFDJDKVPFEY-UHFFFAOYSA-N 1 0 453.512 5.860 40 0 JKABRO CC[N@@H+]1CCC[C@@H](Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc3ccc(Cl)cc32)C1 ZINC000016975554 556193910 /nfs/dbraw/zinc/19/39/10/556193910.db2.gz PQFAFWJBAOARNU-MRXNPFEDSA-N 1 0 450.801 6.230 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063797 556261165 /nfs/dbraw/zinc/26/11/65/556261165.db2.gz NOFGDGZKAWVPNR-QHCPKHFHSA-N 1 0 450.631 5.254 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064554 556262243 /nfs/dbraw/zinc/26/22/43/556262243.db2.gz RIMQFUVWNWWTGJ-QHCPKHFHSA-N 1 0 450.631 5.172 40 0 JKABRO CC(C)(C)c1ccccc1OC[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026781411 556262546 /nfs/dbraw/zinc/26/25/46/556262546.db2.gz DRIFTWKSBVXQAX-SANMLTNESA-N 1 0 458.646 5.131 40 0 JKABRO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064846 556262824 /nfs/dbraw/zinc/26/28/24/556262824.db2.gz VATSQIAXMBNONH-AREMUKBSSA-N 1 0 476.669 5.923 40 0 JKABRO O=C([C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000028220660 556325554 /nfs/dbraw/zinc/32/55/54/556325554.db2.gz MDJLKVNWJIANTI-MHZLTWQESA-N 1 0 488.075 5.486 40 0 JKABRO CC[NH+](CC)CCC(=O)N1N=C(c2ccccc2)C[C@@H]1C1=N[C@H](c2ccccc2)N=C1c1ccccc1 ZINC000019074351 556327328 /nfs/dbraw/zinc/32/73/28/556327328.db2.gz ZRYNZQCKUBKUOJ-DLFZDVPBSA-N 1 0 491.639 5.366 40 0 JKABRO CC[NH+](CC)[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(Cl)cc1 ZINC000028296100 556330446 /nfs/dbraw/zinc/33/04/46/556330446.db2.gz SZLRKEHFVMUPHA-HXUWFJFHSA-N 1 0 476.802 5.570 40 0 JKABRO O=C(c1ccc(Oc2ccccc2)cc1)[C@H]([C@H](c1ccccc1)[NH+]1CCCCC1)N1CCCCC1 ZINC000019366127 556345658 /nfs/dbraw/zinc/34/56/58/556345658.db2.gz SXPCWCDTYMFJNW-KYJUHHDHSA-N 1 0 468.641 6.743 40 0 JKABRO Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+]4CCN(c5ccccn5)CC4)C=C3C)o2)cc1 ZINC000030883165 556386687 /nfs/dbraw/zinc/38/66/87/556386687.db2.gz DSWSPJOWAXVTOY-QKDODKLFSA-N 1 0 485.676 5.659 40 0 biogenic,in-vitro JKABRO CC1=C[C@@H](C[N@H+](C)CCc2ccccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000030883502 556387048 /nfs/dbraw/zinc/38/70/48/556387048.db2.gz VQBYVSDAOPFBGF-HWBMXIPRSA-N 1 0 462.613 5.842 40 0 biogenic,in-vitro JKABRO c1ccc(C2=C[NH+]=C(c3ccccc3)[C@@H](c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1 ZINC000031740097 556402702 /nfs/dbraw/zinc/40/27/02/556402702.db2.gz BMHHJGYDAZHKQN-DHUJRADRSA-N 1 0 473.619 8.925 40 0 JKABRO CC1=C[C@@H](C[NH2+]Cc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(COc2ccc(F)cc2)o1 ZINC000035442713 560079591 /nfs/dbraw/zinc/07/95/91/560079591.db2.gz NBDLCJRRQOQVHN-HWBMXIPRSA-N 1 0 464.585 5.370 40 0 biogenic,in-vitro JKABRO COc1ccc(C(C)(C)C)cc1C[NH2+][C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000040664622 563147356 /nfs/dbraw/zinc/14/73/56/563147356.db2.gz OMPCVMLFFSQFIX-CONSDPRKSA-N 1 0 468.685 6.377 40 0 in-man JKABRO CCCCCC[NH+](CCCCCC)C[C@@H](O)c1cc(-c2ccccc2)nc2cc(Cl)c(OC)cc21 ZINC000008614687 569592096 /nfs/dbraw/zinc/59/20/96/569592096.db2.gz CONLEDBVBQBWGD-GDLZYMKVSA-N 1 0 497.123 8.060 40 0 JKABRO CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4[N@H+](C)[C@@H](Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000008615754 569592244 /nfs/dbraw/zinc/59/22/44/569592244.db2.gz FBNPCQXAZFRQOI-UIIORGGWSA-N 1 0 477.821 9.013 40 0 JKABRO CCCCC[NH+](CCCCC)C[C@@H](O)c1cc(-c2ccccc2)nc2c(Cl)cc(Cl)cc12 ZINC000008667848 569592837 /nfs/dbraw/zinc/59/28/37/569592837.db2.gz RGDJCAMQOHDLKH-AREMUKBSSA-N 1 0 473.488 7.924 40 0 JKABRO O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000059294436 569602528 /nfs/dbraw/zinc/60/25/28/569602528.db2.gz TXHLNUPCOCXOQY-FBMGVBCBSA-N 1 0 463.581 5.921 40 0 JKABRO O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000059559275 569606936 /nfs/dbraw/zinc/60/69/36/569606936.db2.gz KYHDWMNCAMQADF-BMRADRMJSA-N 1 0 498.026 6.574 40 0 JKABRO Cc1ccc([C@@H]2[C@@H](c3ccccc3)[NH2+][C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000033718415 569631687 /nfs/dbraw/zinc/63/16/87/569631687.db2.gz YCPLRWIUWVTTQW-CKOYEXALSA-N 1 0 463.624 8.131 40 0 JKABRO Cc1ccc([C@@H]2[C@H](c3ccccc3)[NH2+][C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000033718413 569631752 /nfs/dbraw/zinc/63/17/52/569631752.db2.gz YCPLRWIUWVTTQW-OUYGKKDFSA-N 1 0 463.624 8.131 40 0 JKABRO COc1ccc([C@H]2[C@H](c3ccccc3)[NH2+][C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000035188535 569677713 /nfs/dbraw/zinc/67/77/13/569677713.db2.gz CJXWPNYKOJPDKE-DHWXLLNHSA-N 1 0 479.623 7.831 40 0 JKABRO COc1cc2c(cc1OCc1ccccc1)[C@H](/C=C/c1ccc(OCc3ccccc3)cc1)[NH2+]CC2 ZINC000068602045 569691394 /nfs/dbraw/zinc/69/13/94/569691394.db2.gz WZYPFBYYMJGZOZ-OQDGBJHPSA-N 1 0 477.604 6.753 40 0 JKABRO COc1cc2c(cc1OCc1ccccc1)[C@@H](/C=C/c1ccc(OCc3ccccc3)cc1)[NH2+]CC2 ZINC000068602050 569691429 /nfs/dbraw/zinc/69/14/29/569691429.db2.gz WZYPFBYYMJGZOZ-QZOFMVIASA-N 1 0 477.604 6.753 40 0 JKABRO C[NH+](C)CCOc1ccc(/C(=C(/CCO)c2ccccc2)c2ccc(OCc3ccccc3)cc2)cc1 ZINC000077272980 569705291 /nfs/dbraw/zinc/70/52/91/569705291.db2.gz ALJYCSJIVUKHCL-ULIFNZDWSA-N 1 0 493.647 6.548 40 0 in-vitro JKABRO C[N@@H+]1CCCC[C@@H](n2cc(C(=O)c3ccccc3I)c3ccccc32)C1 ZINC000095705005 569728569 /nfs/dbraw/zinc/72/85/69/569728569.db2.gz GSXZMBIYSUZVEW-MRXNPFEDSA-N 1 0 458.343 5.134 40 0 in-vitro JKABRO COc1ccc2c(c1)[C@H](C(=O)N(c1ccc(C[NH+](C)C)cc1)c1ccc(C(C)C)cc1)CCC2 ZINC000095862901 569729275 /nfs/dbraw/zinc/72/92/75/569729275.db2.gz GBIKTOXEKBODCF-MUUNZHRXSA-N 1 0 456.630 6.665 40 0 JKABRO C[NH+](C)[C@H]1CCN(C(=O)c2cc(-c3csc(-c4cccc(Cl)c4)n3)n3ccccc23)C1 ZINC000096154886 569736618 /nfs/dbraw/zinc/73/66/18/569736618.db2.gz ASXRKCYUVXULTE-SFHVURJKSA-N 1 0 450.995 5.159 40 0 JKABRO C[NH+](C)C1CCN(C(=O)c2cc(-c3csc(-c4cccc(Cl)c4)n3)n3ccccc23)CC1 ZINC000096154883 569736699 /nfs/dbraw/zinc/73/66/99/569736699.db2.gz SVFBOIPRMJNJAJ-UHFFFAOYSA-N 1 0 465.022 5.549 40 0 JKABRO C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)CC[N@@H+]5CCCC(C)(C)C5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000038550311 569804891 /nfs/dbraw/zinc/80/48/91/569804891.db2.gz ZRQKIWOCYULNCN-IRGTZXILSA-N 1 0 455.683 5.942 40 0 JKABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000038831318 569808539 /nfs/dbraw/zinc/80/85/39/569808539.db2.gz TWAISGXNMMJOFJ-UHFFFAOYSA-N 1 0 460.449 5.118 40 0 JKABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000038831339 569808641 /nfs/dbraw/zinc/80/86/41/569808641.db2.gz PGUVYLWVEPHLFN-UHFFFAOYSA-N 1 0 474.476 5.508 40 0 JKABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000038831319 569808644 /nfs/dbraw/zinc/80/86/44/569808644.db2.gz GVIKQDXPFIXFJE-UHFFFAOYSA-N 1 0 474.476 5.508 40 0 JKABRO O=C([C@@H]1CCC[N@@H+](Cc2c(Cl)cccc2Cl)C1)N(Cc1ccccc1)Cc1ccccc1 ZINC000038833090 569808782 /nfs/dbraw/zinc/80/87/82/569808782.db2.gz YMVFQVRERUXRLF-HSZRJFAPSA-N 1 0 467.440 6.434 40 0 JKABRO O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039741787 569811119 /nfs/dbraw/zinc/81/11/19/569811119.db2.gz RUVOGRXGGCQTGP-UHFFFAOYSA-N 1 0 466.984 5.587 40 0 JKABRO Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000039748803 569811180 /nfs/dbraw/zinc/81/11/80/569811180.db2.gz NJLSPKCESVIQNV-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000039744592 569811225 /nfs/dbraw/zinc/81/12/25/569811225.db2.gz CWGYQSBGYDERGN-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO Cc1cc(CSc2ccccc2)ccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039755053 569811384 /nfs/dbraw/zinc/81/13/84/569811384.db2.gz JONNHSXKHJHOTJ-UHFFFAOYSA-N 1 0 465.062 6.791 40 0 JKABRO C[C@H](NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000039757867 569811474 /nfs/dbraw/zinc/81/14/74/569811474.db2.gz TVWMWLNFNOUTEY-FQEVSTJZSA-N 1 0 476.020 5.682 40 0 JKABRO Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000039762908 569811610 /nfs/dbraw/zinc/81/16/10/569811610.db2.gz JISHFWXEENVTFB-UHFFFAOYSA-N 1 0 495.620 5.094 40 0 JKABRO O=C(NCCSCc1ccc(Cl)cc1Cl)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039762173 569811679 /nfs/dbraw/zinc/81/16/79/569811679.db2.gz SDAGCMGJXZOKKJ-UHFFFAOYSA-N 1 0 471.881 5.908 40 0 JKABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)CC2)cc1 ZINC000039767575 569811694 /nfs/dbraw/zinc/81/16/94/569811694.db2.gz TUZYJHFCYPVCHJ-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039767305 569811734 /nfs/dbraw/zinc/81/17/34/569811734.db2.gz PUQBOLMADWLHHE-UHFFFAOYSA-N 1 0 476.020 5.163 40 0 JKABRO Cc1cc(CSc2ccccc2)ccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039772172 569811856 /nfs/dbraw/zinc/81/18/56/569811856.db2.gz JVVKZNVTBUECJI-UHFFFAOYSA-N 1 0 465.062 6.791 40 0 JKABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)CC2)cc1 ZINC000039772511 569811953 /nfs/dbraw/zinc/81/19/53/569811953.db2.gz OIMWZGAWSMNONB-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2C)cc1 ZINC000044874598 569839667 /nfs/dbraw/zinc/83/96/67/569839667.db2.gz YFMPOVMMKLVZGF-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO 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=[NH+]CCN1 ZINC000118913474 569862910 /nfs/dbraw/zinc/86/29/10/569862910.db2.gz FJIROWAKFHDSJC-UATKSZQQSA-N 1 0 487.754 5.445 40 0 JKABRO CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC[NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918150 569863306 /nfs/dbraw/zinc/86/33/06/569863306.db2.gz CYXPZJSOSYXEMC-CMNOPBGJSA-N 1 0 455.683 5.942 40 0 JKABRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H]([NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118923189 569863678 /nfs/dbraw/zinc/86/36/78/569863678.db2.gz CACJBZFPYKHUDV-LQOVUXBLSA-N 1 0 455.815 8.962 40 0 JKABRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([n+]5ccc6ccccc6c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118925638 569863746 /nfs/dbraw/zinc/86/37/46/569863746.db2.gz ZREHRAZNNWTFMO-OMASIROXSA-N 1 0 498.819 9.710 40 0 JKABRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]([NH2+]Cc4ccccc4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C ZINC000118936231 569864151 /nfs/dbraw/zinc/86/41/51/569864151.db2.gz ALSFRXSQNURIJU-YCMVDDGMSA-N 1 0 475.805 8.876 40 0 JKABRO Nc1c2cc3c(nc2sc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1)CC[C@@H](c1ccccc1)C3 ZINC000165535169 569868024 /nfs/dbraw/zinc/86/80/24/569868024.db2.gz LESODNJSIBTTNE-JOCHJYFZSA-N 1 0 496.680 5.545 40 0 JKABRO CC[C@H](NC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OC)c(C)c1 ZINC000222946405 569895161 /nfs/dbraw/zinc/89/51/61/569895161.db2.gz SEHJMFCVZNHGOG-LJAQVGFWSA-N 1 0 470.657 6.339 40 0 JKABRO CC[C@@H](NC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OC)c(C)c1 ZINC000222946349 569895207 /nfs/dbraw/zinc/89/52/07/569895207.db2.gz SEHJMFCVZNHGOG-GDLZYMKVSA-N 1 0 470.657 6.339 40 0 JKABRO C[C@H](NC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCCC2 ZINC000222981943 569896049 /nfs/dbraw/zinc/89/60/49/569896049.db2.gz HHSPJBBWBJXXGS-DEOSSOPVSA-N 1 0 466.669 6.511 40 0 JKABRO CCc1ccc(CC)c(CNC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)c1 ZINC000223087911 569899059 /nfs/dbraw/zinc/89/90/59/569899059.db2.gz ZZLXBNIIROLXHT-UHFFFAOYSA-N 1 0 454.658 6.196 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000223244228 569904767 /nfs/dbraw/zinc/90/47/67/569904767.db2.gz QZVVAAMJURMXKC-YADHBBJMSA-N 1 0 475.445 5.573 40 0 JKABRO Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)c(Br)c1 ZINC000223245184 569904780 /nfs/dbraw/zinc/90/47/80/569904780.db2.gz UYGPESWMJXWBDM-PKTZIBPZSA-N 1 0 499.478 5.337 40 0 JKABRO COc1cc(C)c([C@@H](C)NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1C(C)C ZINC000223269378 569905522 /nfs/dbraw/zinc/90/55/22/569905522.db2.gz UXDPZKWKJVNVEN-JOCHJYFZSA-N 1 0 456.630 6.176 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000223282794 569906045 /nfs/dbraw/zinc/90/60/45/569906045.db2.gz GFKJSOXOYPNAJE-NHCUHLMSSA-N 1 0 459.040 5.013 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000223285492 569906158 /nfs/dbraw/zinc/90/61/58/569906158.db2.gz GXHKIEVOAJHTIY-LEWJYISDSA-N 1 0 461.418 5.183 40 0 JKABRO COc1cc(C)c([C@@H](C)NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1C(C)C ZINC000223356147 569908460 /nfs/dbraw/zinc/90/84/60/569908460.db2.gz AZOXQPNVZQQPRW-RUZDIDTESA-N 1 0 498.711 7.073 40 0 JKABRO CC(C)c1ccccc1OCCNC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000223798686 569923685 /nfs/dbraw/zinc/92/36/85/569923685.db2.gz PAGIJTOBGQDMRO-UHFFFAOYSA-N 1 0 470.657 6.074 40 0 JKABRO CC[NH+](CC)[C@H](CNC(=O)c1cc(-c2ccc(OCC(C)C)cc2)on1)c1ccc(Cl)cc1 ZINC000223809917 569924038 /nfs/dbraw/zinc/92/40/38/569924038.db2.gz QMZMUZGMWYLKSB-XMMPIXPASA-N 1 0 470.013 5.843 40 0 JKABRO C[C@@H](NC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)c1ccc(S(C)(=O)=O)cc1 ZINC000223876554 569925933 /nfs/dbraw/zinc/92/59/33/569925933.db2.gz MSZRYRABROLKJL-JOCHJYFZSA-N 1 0 490.669 5.036 40 0 JKABRO Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)ccc1NC(=O)C(C)C ZINC000224082242 569932682 /nfs/dbraw/zinc/93/26/82/569932682.db2.gz VEDMSCPKVBTPKP-UIOOFZCWSA-N 1 0 496.640 5.347 40 0 JKABRO CC(C)(C)c1ccc(OCC(=O)NCc2cccc(C[NH+]3CCCC3)c2)c(Br)c1 ZINC000224617930 569951000 /nfs/dbraw/zinc/95/10/00/569951000.db2.gz XPDVVMHTPPKZJR-UHFFFAOYSA-N 1 0 459.428 5.038 40 0 JKABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000224806433 569958383 /nfs/dbraw/zinc/95/83/83/569958383.db2.gz IJDLOLUZAWTVEC-UHFFFAOYSA-N 1 0 465.062 6.548 40 0 JKABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000224807153 569958449 /nfs/dbraw/zinc/95/84/49/569958449.db2.gz QEVNNYRKTVUTIN-SSEXGKCCSA-N 1 0 499.680 5.377 40 0 JKABRO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)ccc1C ZINC000224822246 569959181 /nfs/dbraw/zinc/95/91/81/569959181.db2.gz XPRCBYQSUMSGLF-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)c2C)cc1 ZINC000224826213 569959385 /nfs/dbraw/zinc/95/93/85/569959385.db2.gz FWNRMNRNHBYKJJ-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO CC(C)(C)c1ccc(OCC(=O)NCc2ccccc2C[NH+]2CCCCC2)c(Br)c1 ZINC000224830993 569959483 /nfs/dbraw/zinc/95/94/83/569959483.db2.gz WSTCMEOUBFFIEA-UHFFFAOYSA-N 1 0 473.455 5.428 40 0 JKABRO CC(C)c1ccc(OCC(=O)NCc2ccccc2C[NH+]2CCCCC2)c(Br)c1 ZINC000224830924 569959495 /nfs/dbraw/zinc/95/94/95/569959495.db2.gz MAXCNSQBAOCNKX-UHFFFAOYSA-N 1 0 459.428 5.254 40 0 JKABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000224839688 569959775 /nfs/dbraw/zinc/95/97/75/569959775.db2.gz MHIINGRECFNFRP-UHFFFAOYSA-N 1 0 474.476 5.508 40 0 JKABRO O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000224886664 569961903 /nfs/dbraw/zinc/96/19/03/569961903.db2.gz ZWUKEDPMLGVDPK-UHFFFAOYSA-N 1 0 468.519 6.292 40 0 JKABRO Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)ccc1Br ZINC000224921660 569963475 /nfs/dbraw/zinc/96/34/75/569963475.db2.gz DKVWMGLZEXSQOZ-PKTZIBPZSA-N 1 0 490.430 5.515 40 0 JKABRO CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1C ZINC000225151426 569978252 /nfs/dbraw/zinc/97/82/52/569978252.db2.gz ZRXHRAMHTFNVHU-UIOOFZCWSA-N 1 0 482.613 5.101 40 0 JKABRO Cc1cc(NCCNC(=S)Nc2cccnc2Sc2ccc(Cl)cc2)c2ccccc2[nH+]1 ZINC000225222576 569983537 /nfs/dbraw/zinc/98/35/37/569983537.db2.gz WXBIAINDZPQPMC-UHFFFAOYSA-N 1 0 480.062 6.141 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCCC2)cc1)C1(c2ccccc2Cl)CCCC1 ZINC000225526810 570002710 /nfs/dbraw/zinc/00/27/10/570002710.db2.gz KXEYDBKADPNAHA-UHFFFAOYSA-N 1 0 455.042 6.435 40 0 JKABRO O=C(Nc1ccc(OCC[NH+]2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCCC1 ZINC000225528887 570002773 /nfs/dbraw/zinc/00/27/73/570002773.db2.gz CRYDYAUCJBWKFK-UHFFFAOYSA-N 1 0 461.433 6.309 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1 ZINC000225529094 570002898 /nfs/dbraw/zinc/00/28/98/570002898.db2.gz QDSZZDMGYLNMRY-LJQANCHMSA-N 1 0 475.460 6.697 40 0 JKABRO CCSc1nnc(NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)s1 ZINC000225539996 570003886 /nfs/dbraw/zinc/00/38/86/570003886.db2.gz TWEHHYPTPLTDAR-UHFFFAOYSA-N 1 0 452.649 5.357 40 0 JKABRO C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccccc4F)CCCCC3)cc2)C1 ZINC000225545637 570004459 /nfs/dbraw/zinc/00/44/59/570004459.db2.gz FDYAFCPUPHGYOZ-QFIPXVFZSA-N 1 0 452.614 6.167 40 0 JKABRO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccccc4F)CCCCC3)cc2)C1 ZINC000225545245 570004481 /nfs/dbraw/zinc/00/44/81/570004481.db2.gz BBGASRXOAPFWPM-SZPZYZBQSA-N 1 0 452.614 6.023 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1 ZINC000225553805 570005223 /nfs/dbraw/zinc/00/52/23/570005223.db2.gz JFGYRZPAIHGDCN-OAQYLSRUSA-N 1 0 455.042 6.434 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1 ZINC000225554354 570005325 /nfs/dbraw/zinc/00/53/25/570005325.db2.gz UWVRVGUBGAXHLU-JOCHJYFZSA-N 1 0 469.069 6.824 40 0 JKABRO CC1CC[NH+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCCC3)cc2)CC1 ZINC000225556293 570005489 /nfs/dbraw/zinc/00/54/89/570005489.db2.gz RBIWOQCGIPXBNC-UHFFFAOYSA-N 1 0 489.487 6.945 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[N@@H+]4CCCC[C@@H]4C)cc3)CCCCC2)cc1 ZINC000225559468 570005643 /nfs/dbraw/zinc/00/56/43/570005643.db2.gz BBIQMBPEKNIBNZ-QHCPKHFHSA-N 1 0 464.650 6.179 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4CCC(C)CC4)cc3)CCCCC2)cc1 ZINC000225558905 570005653 /nfs/dbraw/zinc/00/56/53/570005653.db2.gz MNNCNERQDXILLH-UHFFFAOYSA-N 1 0 450.623 5.647 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[N@@H+]4CCC[C@@H](C)C4)cc3)CCCCC2)cc1 ZINC000225558943 570005660 /nfs/dbraw/zinc/00/56/60/570005660.db2.gz RGMDOXRDQSRFRN-JOCHJYFZSA-N 1 0 450.623 5.647 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCCCC4)cc3)CCCCC2)cc1 ZINC000225559290 570005667 /nfs/dbraw/zinc/00/56/67/570005667.db2.gz XMBZZFVSZSWTNT-UHFFFAOYSA-N 1 0 450.623 5.791 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4C[C@@H](C)C[C@H](C)C4)cc3)CCCCC2)cc1 ZINC000225559104 570005677 /nfs/dbraw/zinc/00/56/77/570005677.db2.gz RHTGYTCCGBCPCA-GOTSBHOMSA-N 1 0 464.650 5.893 40 0 JKABRO Cc1cccc(C2(C(=O)Nc3ccc(OCC[NH+]4C[C@H](C)C[C@@H](C)C4)cc3)CCOCC2)c1 ZINC000225566868 570006149 /nfs/dbraw/zinc/00/61/49/570006149.db2.gz KDAXQYSTUFIOLS-DHIUTWEWSA-N 1 0 450.623 5.039 40 0 JKABRO Cc1cccc(C2(C(=O)Nc3ccc(OCC[N@H+]4C[C@H](C)C[C@H](C)C4)cc3)CCOCC2)c1 ZINC000225566832 570006205 /nfs/dbraw/zinc/00/62/05/570006205.db2.gz KDAXQYSTUFIOLS-ZRZAMGCNSA-N 1 0 450.623 5.039 40 0 JKABRO Cc1ccc(C2(C(=O)Nc3ccc(OCC[N@H+]4C[C@H](C)C[C@H](C)C4)cc3)CCOCC2)cc1 ZINC000225569111 570006339 /nfs/dbraw/zinc/00/63/39/570006339.db2.gz RCHOAKCNBQFKIK-ZRZAMGCNSA-N 1 0 450.623 5.039 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCCC2)cc1)C1(c2ccccc2F)CCOCC1 ZINC000225572117 570006539 /nfs/dbraw/zinc/00/65/39/570006539.db2.gz SYSQBCGKAIEKLA-UHFFFAOYSA-N 1 0 454.586 5.158 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1 ZINC000225572084 570006589 /nfs/dbraw/zinc/00/65/89/570006589.db2.gz PBVPDGMTCGODSE-NRFANRHFSA-N 1 0 454.586 5.156 40 0 JKABRO CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)CC1 ZINC000225577670 570006978 /nfs/dbraw/zinc/00/69/78/570006978.db2.gz VMTFVEDHLGFSEX-UHFFFAOYSA-N 1 0 471.041 5.528 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1 ZINC000225579849 570007151 /nfs/dbraw/zinc/00/71/51/570007151.db2.gz CKHGHCGIZFOEHO-HXUWFJFHSA-N 1 0 457.014 5.280 40 0 JKABRO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)C1 ZINC000225579964 570007229 /nfs/dbraw/zinc/00/72/29/570007229.db2.gz XIHDISQVFDCQFF-OYRHEFFESA-N 1 0 471.041 5.384 40 0 JKABRO C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)cc2)C1 ZINC000225580317 570007252 /nfs/dbraw/zinc/00/72/52/570007252.db2.gz WCJOTBNXPURKTP-OAQYLSRUSA-N 1 0 471.041 5.528 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 ZINC000225582498 570007458 /nfs/dbraw/zinc/00/74/58/570007458.db2.gz YHXOMLOKUOLNHC-UHFFFAOYSA-N 1 0 491.459 5.935 40 0 JKABRO C[C@H]1CCC[N@H+](CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C1 ZINC000225737389 570018709 /nfs/dbraw/zinc/01/87/09/570018709.db2.gz UOTSYXJDPNBUDV-FQEVSTJZSA-N 1 0 451.680 5.624 40 0 JKABRO CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCC[N@@H+]2CCCC[C@@H]2C)cc1 ZINC000225742645 570019163 /nfs/dbraw/zinc/01/91/63/570019163.db2.gz RNOBHPGEUOBCDL-DEOSSOPVSA-N 1 0 460.703 6.526 40 0 JKABRO CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCC[N@@H+]3CCc4ccccc4C3)c2)cc1 ZINC000225743748 570019262 /nfs/dbraw/zinc/01/92/62/570019262.db2.gz QGUGDKUQBWKTFC-UHFFFAOYSA-N 1 0 485.697 5.950 40 0 JKABRO Fc1ccc(C[n+]2cc(Br)cc(-c3nc4cc(Cl)ccc4o3)c2)c(Cl)c1 ZINC000226308435 570037383 /nfs/dbraw/zinc/03/73/83/570037383.db2.gz UILOLWRYNLQTRP-UHFFFAOYSA-N 1 0 453.118 6.039 40 0 JKABRO CC(C)c1ccc2oc(-c3cc(Br)c[n+](Cc4ccc(F)cc4Cl)c3)nc2c1 ZINC000226308462 570037403 /nfs/dbraw/zinc/03/74/03/570037403.db2.gz LVNJQLTWHHQAJA-UHFFFAOYSA-N 1 0 460.754 6.509 40 0 JKABRO O=C(NCCSCc1cccc(Cl)c1)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000408838119 570053279 /nfs/dbraw/zinc/05/32/79/570053279.db2.gz ROWPXTUKTLBHHM-UHFFFAOYSA-N 1 0 480.077 5.325 40 0 JKABRO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408859251 570057009 /nfs/dbraw/zinc/05/70/09/570057009.db2.gz NOLBZJSFUVBLKW-UHFFFAOYSA-N 1 0 487.953 5.929 40 0 JKABRO Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[nH]c(NCc3ccccc3Cl)n2)o1 ZINC000247883158 570070543 /nfs/dbraw/zinc/07/05/43/570070543.db2.gz CMSWLPNHBBEDRR-FGZHOGPDSA-N 1 0 474.992 5.732 40 0 JKABRO C=C1[NH+]=C(SCc2c(C)cc(C)cc2C)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408986703 570092574 /nfs/dbraw/zinc/09/25/74/570092574.db2.gz DBGKIEDVXFSASJ-JOCHJYFZSA-N 1 0 487.463 6.145 40 0 JKABRO C=C1[NH+]=C(SCc2ccc(Cl)cc2)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408988659 570093205 /nfs/dbraw/zinc/09/32/05/570093205.db2.gz ISELMKRKBZSAAR-LJQANCHMSA-N 1 0 479.827 5.873 40 0 JKABRO CO[C@@H]1CCC[C@@H](C(=O)N[C@H]2CC3(CC[NH2+]CC3)c3c2cccc3-c2ccc(OC(C)C)cc2)C1 ZINC000253377215 570095289 /nfs/dbraw/zinc/09/52/89/570095289.db2.gz WKQBDSYOYHFMAK-GYZWWNDVSA-N 1 0 476.661 5.528 40 0 JKABRO Clc1ccc([C@@H]2[C@H](c3ccccc3)[NH2+][C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000253493019 570100133 /nfs/dbraw/zinc/10/01/33/570100133.db2.gz RWHGNXSPUOHXDW-XKKJXBDVSA-N 1 0 484.042 8.476 40 0 JKABRO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@H+](Cc3ccc4[nH]ccc4c3)C2)ccc1Cl ZINC000257205664 570109619 /nfs/dbraw/zinc/10/96/19/570109619.db2.gz BABKDYKQIOWSBK-MUUNZHRXSA-N 1 0 496.051 5.040 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)[NH2+][C@H]2c2ccc(Cl)cc2)n1 ZINC000257205996 570109739 /nfs/dbraw/zinc/10/97/39/570109739.db2.gz BBKPKQUMDQHXPQ-BVSLBCMMSA-N 1 0 490.957 6.136 40 0 JKABRO C[NH+](C)CCOc1cccc(C(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)c1 ZINC000257206360 570109844 /nfs/dbraw/zinc/10/98/44/570109844.db2.gz BDAKAWXLTKUJQW-HSZRJFAPSA-N 1 0 486.538 5.403 40 0 JKABRO CC(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409051422 570110075 /nfs/dbraw/zinc/11/00/75/570110075.db2.gz CIQROTBSYBDHFW-JPINRCQOSA-O 1 0 481.403 5.133 40 0 JKABRO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 ZINC000257209045 570110699 /nfs/dbraw/zinc/11/06/99/570110699.db2.gz BOTISNOPPHCPMC-DHIUTWEWSA-N 1 0 466.641 5.601 40 0 JKABRO CO[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCCCn3ccnc3C)cc2)CC1 ZINC000257210497 570111312 /nfs/dbraw/zinc/11/13/12/570111312.db2.gz BUXOPCUCMJPRBR-NDEPHWFRSA-N 1 0 481.612 5.250 40 0 JKABRO CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CC[NH+](Cc2cccc3[nH]ccc32)CC1 ZINC000257211369 570111430 /nfs/dbraw/zinc/11/14/30/570111430.db2.gz BYPQMBSGXMLUCC-UHFFFAOYSA-N 1 0 481.640 5.878 40 0 JKABRO O=C1CCC[C@]2(C[N@@H+](Cc3cccc(-c4ccccc4F)c3)C[C@H]2c2ccc(F)c(F)c2)N1 ZINC000257212118 570111698 /nfs/dbraw/zinc/11/16/98/570111698.db2.gz CCAILEJVFIQFCQ-WXVAWEFUSA-N 1 0 450.504 5.409 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)[NH2+][C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000257220115 570114157 /nfs/dbraw/zinc/11/41/57/570114157.db2.gz DJPIARIOSOZDEJ-WTNAPCKOSA-N 1 0 475.395 5.910 40 0 JKABRO CC[NH+](CC)CCC[C@@H](C)NC(=O)[C@]1(Cc2cccc(-c3ccccc3OC)c2)CCCO1 ZINC000257224526 570115467 /nfs/dbraw/zinc/11/54/67/570115467.db2.gz FCDYLUKSDFMZAY-SKCUWOTOSA-N 1 0 452.639 5.081 40 0 JKABRO COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)C3(C)CC[NH+](C4CCCC4)CC3)C2)n1 ZINC000257225619 570115789 /nfs/dbraw/zinc/11/57/89/570115789.db2.gz FHALKHZWLCCCHM-JOCHJYFZSA-N 1 0 461.650 5.508 40 0 JKABRO CCc1nccn1CCOc1cccc(C[N@@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)c1 ZINC000257229041 570116740 /nfs/dbraw/zinc/11/67/40/570116740.db2.gz FWLZEGWVOCQJHD-NDEPHWFRSA-N 1 0 498.067 5.201 40 0 JKABRO CCc1ccc([C@@H]2C[N@H+](Cc3ccccc3)[C@H]3CCN(C(=O)COc4ccccc4)C[C@@H]23)cc1 ZINC000257229357 570116838 /nfs/dbraw/zinc/11/68/38/570116838.db2.gz FXTTYDVPWQRNCX-AWCRTANDSA-N 1 0 454.614 5.145 40 0 JKABRO Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@H](c2cccc(Cc3cccc(C)c3)n2)C1 ZINC000257232466 570117773 /nfs/dbraw/zinc/11/77/73/570117773.db2.gz GKYZSFAENAWLQI-SANMLTNESA-N 1 0 464.613 5.554 40 0 JKABRO CC(=O)n1cc(C[N@H+]2CC[C@@H](c3c4ccccc4sc3C(=O)NC(C)C)C2)c2ccccc21 ZINC000257234650 570118442 /nfs/dbraw/zinc/11/84/42/570118442.db2.gz GUNINICQUYGEAX-LJQANCHMSA-N 1 0 459.615 5.644 40 0 JKABRO CCCC[NH2+]CCOc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@@H](C(=O)OC)[C@@H](Cc3ccc(F)cc3)O[C@@H]21 ZINC000257239155 570119919 /nfs/dbraw/zinc/11/99/19/570119919.db2.gz HODVIDAOVKJLOD-BGBNXGLDSA-N 1 0 499.623 5.243 40 0 JKABRO Cc1cc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)s1 ZINC000257240662 570120415 /nfs/dbraw/zinc/12/04/15/570120415.db2.gz HUNWZSFIHPAADK-SANMLTNESA-N 1 0 491.097 5.237 40 0 JKABRO Cc1nc2cc(CCC(=O)N3CCC[C@@H]3c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)ccc2[nH]1 ZINC000257241367 570120537 /nfs/dbraw/zinc/12/05/37/570120537.db2.gz HXUONCNTFMDHKG-AREMUKBSSA-N 1 0 492.545 6.172 40 0 JKABRO COC1(COc2ccc(C)cc2C)CC[NH+](Cc2cccc(OCCCn3ccnc3)c2)CC1 ZINC000257242616 570120880 /nfs/dbraw/zinc/12/08/80/570120880.db2.gz IDIOEKPDWYUSNJ-UHFFFAOYSA-N 1 0 463.622 5.029 40 0 JKABRO Cc1nc(-c2ccccn2)sc1C(=O)N1[C@@H]2CCCC[C@@H]3[NH2+][C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257242523 570120913 /nfs/dbraw/zinc/12/09/13/570120913.db2.gz ICXVQYNTSOEOEG-UROAJPKYSA-N 1 0 472.658 5.260 40 0 JKABRO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@H+](CC3CC3)C2)ccc1Cl ZINC000257246162 570121911 /nfs/dbraw/zinc/12/19/11/570121911.db2.gz ISVGTJKYQHILSN-MHZLTWQESA-N 1 0 455.042 5.568 40 0 JKABRO CCCn1cc(C[NH+]2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)cn1 ZINC000257246521 570121980 /nfs/dbraw/zinc/12/19/80/570121980.db2.gz IUMHBMMSBAOUHX-UHFFFAOYSA-N 1 0 474.649 5.003 40 0 JKABRO Cc1cc(OC[C@@]2(O)CCC[N@H+](Cc3cccc(OCCCn4ccnc4)c3)C2)cc(C)c1Cl ZINC000257246652 570122026 /nfs/dbraw/zinc/12/20/26/570122026.db2.gz IVCZCYCUQNEOTO-HHHXNRCGSA-N 1 0 484.040 5.028 40 0 JKABRO CCN(CC)c1ncc(C[NH+]2CCC(c3nc(C(C)(C)C)ncc3-c3cc(C)no3)CC2)s1 ZINC000257248649 570122753 /nfs/dbraw/zinc/12/27/53/570122753.db2.gz JEPSTNFUFZZJSK-UHFFFAOYSA-N 1 0 468.671 5.420 40 0 JKABRO Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCC[NH+]2CCCCCC2)n1 ZINC000257248622 570122777 /nfs/dbraw/zinc/12/27/77/570122777.db2.gz JEMIRYCMQCKIAE-QFIPXVFZSA-N 1 0 489.586 5.454 40 0 JKABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2cccc(C(F)(F)F)c2)C1 ZINC000257262040 570127038 /nfs/dbraw/zinc/12/70/38/570127038.db2.gz LJTUJBLUTKWDNC-JWQCQUIFSA-N 1 0 484.518 5.090 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(F)c3)[NH2+][C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257262343 570127060 /nfs/dbraw/zinc/12/70/60/570127060.db2.gz LLAUAMKYOHBYIF-HJNYFJLDSA-N 1 0 474.502 5.622 40 0 JKABRO Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCC[N@H+](Cc3cccc4[nH]ccc43)C2)ccc1Cl ZINC000257266134 570128341 /nfs/dbraw/zinc/12/83/41/570128341.db2.gz MBSYNUBXIQXYQR-NDEPHWFRSA-N 1 0 496.051 5.040 40 0 JKABRO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@H+](Cc3cccc4[nH]ccc43)C2)ccc1Cl ZINC000257266133 570128361 /nfs/dbraw/zinc/12/83/61/570128361.db2.gz MBSYNUBXIQXYQR-MUUNZHRXSA-N 1 0 496.051 5.040 40 0 JKABRO CN1C(=O)CCCC[C@]12C[N@H+](Cc1ccccc1OCc1cccnc1)C[C@H]2c1ccccc1 ZINC000257266532 570128602 /nfs/dbraw/zinc/12/86/02/570128602.db2.gz MDKAIRDCWZHOBH-LITSAYRRSA-N 1 0 455.602 5.031 40 0 JKABRO C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)N[C@H]3CCC[N@H+](Cc4ccccc4)C3)c1O)OC2(C)C ZINC000257267744 570128795 /nfs/dbraw/zinc/12/87/95/570128795.db2.gz MIPABCHZQVKTLR-NZRJUOQRSA-N 1 0 462.634 5.477 40 0 JKABRO CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(Oc3cccnc3)cc2)C[C@@H]1Oc1ccccc1 ZINC000257271824 570130181 /nfs/dbraw/zinc/13/01/81/570130181.db2.gz MZXVMNJKHLNBOV-YTMVLYRLSA-N 1 0 489.616 5.277 40 0 JKABRO CO[C@@]1(COc2ccc(C)cc2)CCC[N@H+](Cc2ccc(OCCn3cc(C)cn3)cc2)CC1 ZINC000257271797 570130236 /nfs/dbraw/zinc/13/02/36/570130236.db2.gz MZVGIPFPMRSIAH-NDEPHWFRSA-N 1 0 463.622 5.029 40 0 JKABRO CC(C)c1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(C(F)(F)F)cc3)[NH2+]2)c1 ZINC000257272137 570130338 /nfs/dbraw/zinc/13/03/38/570130338.db2.gz NBFJKGMATDSQJQ-VJTSUQJLSA-N 1 0 498.593 6.606 40 0 JKABRO CC(C)c1cccc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(C(F)(F)F)cc3)[NH2+]2)c1 ZINC000257272136 570130365 /nfs/dbraw/zinc/13/03/65/570130365.db2.gz NBFJKGMATDSQJQ-HVCNVCAESA-N 1 0 498.593 6.606 40 0 JKABRO Cc1cc(C(=O)N2Cc3ccccc3OC3(CCC([N@H+](C)CC4CCCCCCC4)CC3)C2)cs1 ZINC000257272985 570130624 /nfs/dbraw/zinc/13/06/24/570130624.db2.gz NETJVXLIWMYPAG-UHFFFAOYSA-N 1 0 494.745 7.065 40 0 JKABRO C[N@H+]1[C@@H]2CCCC[C@@H]3N(C(=O)c4cccnc4-c4cncs4)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257273581 570130766 /nfs/dbraw/zinc/13/07/66/570130766.db2.gz NHGMZBUCYWDALH-ZEQWEQIFSA-N 1 0 472.658 5.294 40 0 JKABRO Cc1cc(C[NH+]2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c(C)n1C ZINC000257277167 570131795 /nfs/dbraw/zinc/13/17/95/570131795.db2.gz NWSRGTHAYIOJAG-UHFFFAOYSA-N 1 0 473.661 5.352 40 0 JKABRO CCN(C(=O)C1(c2ccccc2)CCCCC1)[C@@H]1C[C@@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257278260 570132159 /nfs/dbraw/zinc/13/21/59/570132159.db2.gz OBNKQYJOQKUUAE-SXOMAYOGSA-N 1 0 460.662 5.780 40 0 JKABRO COc1ccccc1-c1cccc(C[N@@H+]2C[C@@H](c3ccc(F)c(F)c3)[C@]3(C2)CCCC(=O)N3)c1 ZINC000257278617 570132309 /nfs/dbraw/zinc/13/23/09/570132309.db2.gz OCYFBPVQCYXDCH-NEKDWFFYSA-N 1 0 462.540 5.279 40 0 JKABRO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@@H+]2Cc2cccc(OCc3cccnc3)c2)cc1 ZINC000257283535 570133705 /nfs/dbraw/zinc/13/37/05/570133705.db2.gz OYTFBHOMGMLZLI-YCVJPRETSA-N 1 0 471.601 5.044 40 0 JKABRO Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCC[N@@H+]2Cc2cccc(Oc3ncccn3)c2)n1 ZINC000257284406 570133970 /nfs/dbraw/zinc/13/39/70/570133970.db2.gz PCOLYGHPZNKBDY-QFIPXVFZSA-N 1 0 458.953 5.299 40 0 JKABRO CC(C)c1ccc(C[N@H+](Cc2ccccc2)[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2O)cc1 ZINC000257286289 570134431 /nfs/dbraw/zinc/13/44/31/570134431.db2.gz PLAYNUKYUBFMBV-NSOVKSMOSA-N 1 0 458.602 5.194 40 0 JKABRO CC(C)(C)C1CCN(C(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)[NH2+]2)CC1 ZINC000257288974 570135237 /nfs/dbraw/zinc/13/52/37/570135237.db2.gz PWMABXUGFILLLV-XWGVYQGASA-N 1 0 471.089 5.763 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)[NH2+][C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257289138 570135248 /nfs/dbraw/zinc/13/52/48/570135248.db2.gz PXDKNHMLISVZKA-HJNYFJLDSA-N 1 0 490.957 6.136 40 0 JKABRO O=C(c1cccc(OCC[NH+]2CCCC2)c1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257291043 570135876 /nfs/dbraw/zinc/13/58/76/570135876.db2.gz QFILMSQUKRSFHD-RUZDIDTESA-N 1 0 477.008 5.249 40 0 JKABRO O=C(Cc1ccccc1)N[C@@H](C[C@@H]1CCCC[N@H+]1Cc1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000257291665 570135942 /nfs/dbraw/zinc/13/59/42/570135942.db2.gz QICCAYUAOKFJOQ-NVQXNPDNSA-N 1 0 482.455 6.233 40 0 JKABRO CC(C)(C)c1ccc(C[N@H+](Cc2ccccc2)[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2O)cc1 ZINC000257291551 570135946 /nfs/dbraw/zinc/13/59/46/570135946.db2.gz QHMUYBXDHQHEJJ-NSOVKSMOSA-N 1 0 472.629 5.368 40 0 JKABRO O=C(Cc1ccccc1)N[C@H](C[C@H]1CCCC[N@H+]1Cc1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000257291662 570135995 /nfs/dbraw/zinc/13/59/95/570135995.db2.gz QICCAYUAOKFJOQ-ATIYNZHBSA-N 1 0 482.455 6.233 40 0 JKABRO Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCC[NH+]4[C@H](C)CCC[C@H]4C)CCOCC3)c2)c1 ZINC000257292080 570136097 /nfs/dbraw/zinc/13/60/97/570136097.db2.gz QJWZJOGMNFWYFS-CLJLJLNGSA-N 1 0 476.705 6.079 40 0 JKABRO O=C1C[C@H](c2ccc(Cl)cc2)[C@@H]2[C@@H](CCC[C@@H]2[NH2+]Cc2ccncc2)N1CCc1ccccc1 ZINC000257294320 570136790 /nfs/dbraw/zinc/13/67/90/570136790.db2.gz QTOHNENFWUEYTG-LEZVCQOQSA-N 1 0 474.048 5.621 40 0 JKABRO 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)[NH2+]1 ZINC000257294424 570136791 /nfs/dbraw/zinc/13/67/91/570136791.db2.gz QUBJRERSTPRJSK-HJNYFJLDSA-N 1 0 492.630 6.175 40 0 JKABRO COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)c3ccccc3C[NH+]3CCCCC3)n2)c1 ZINC000257296201 570137288 /nfs/dbraw/zinc/13/72/88/570137288.db2.gz RBROVDPMPLQCSL-SANMLTNESA-N 1 0 456.590 5.115 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)NC3CCC(C)(C)CC3)[NH2+][C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257299880 570138354 /nfs/dbraw/zinc/13/83/54/570138354.db2.gz RSASOXPAKDNWBC-PUHATCMVSA-N 1 0 490.614 5.929 40 0 JKABRO CCN(C(=O)c1ccccc1-c1ccccc1)[C@H]1C[C@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257300233 570138464 /nfs/dbraw/zinc/13/84/64/570138464.db2.gz RTPBOFYXQKDFDZ-LBNVMWSVSA-N 1 0 454.614 5.858 40 0 JKABRO CCN(C(=O)c1ccccc1-c1ccccc1)[C@H]1C[C@@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257300235 570138507 /nfs/dbraw/zinc/13/85/07/570138507.db2.gz RTPBOFYXQKDFDZ-LSYYVWMOSA-N 1 0 454.614 5.858 40 0 JKABRO CCN(C(=O)c1ccccc1-c1ccccc1)[C@@H]1C[C@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257300234 570138538 /nfs/dbraw/zinc/13/85/38/570138538.db2.gz RTPBOFYXQKDFDZ-LEAFIULHSA-N 1 0 454.614 5.858 40 0 JKABRO C[NH+](C)Cc1ccc(C(=O)N2CCC[C@@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)cc1 ZINC000257306885 570140355 /nfs/dbraw/zinc/14/03/55/570140355.db2.gz SWLJINUMQWUJOD-JOCHJYFZSA-N 1 0 467.535 5.849 40 0 JKABRO CC(=O)c1ccc(NC(=O)CN2CC[C@@H]3O[C@@H]4c5cc(Cl)ccc5OC(C)(C)[C@H]4C[C@@H]3C2)cc1 ZINC000257311079 570141700 /nfs/dbraw/zinc/14/17/00/570141700.db2.gz UHVVCBFSTPWVFW-PVLDIMPDSA-N 1 0 483.008 5.120 40 0 JKABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC2(CO[C@@H](Cc3ccccc3Cl)C2)CC1 ZINC000257310933 570141726 /nfs/dbraw/zinc/14/17/26/570141726.db2.gz UHFYYHXDVVUUFG-QHCPKHFHSA-N 1 0 453.026 5.190 40 0 JKABRO C[NH+]1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC(Cc3cccc4cccnc43)CC2)CC1 ZINC000257312081 570142205 /nfs/dbraw/zinc/14/22/05/570142205.db2.gz UMKKXGAWGFVOKY-UHFFFAOYSA-N 1 0 459.609 5.110 40 0 JKABRO CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CC[NH+](Cc2ccc3[nH]ccc3c2)CC1 ZINC000257316132 570143351 /nfs/dbraw/zinc/14/33/51/570143351.db2.gz VEHMBBKFVKXBEO-UHFFFAOYSA-N 1 0 481.640 5.878 40 0 JKABRO O=C(c1ccccc1Cn1ccnc1)N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1 ZINC000257317888 570143838 /nfs/dbraw/zinc/14/38/38/570143838.db2.gz VLPDYRKLNXXSGV-QHCPKHFHSA-N 1 0 454.549 5.076 40 0 JKABRO COc1ccc(-c2ccc(C[N@@H+]3C[C@@H](c4ccc(F)c(F)c4)[C@]4(C3)CCCC(=O)N4)cc2)cc1 ZINC000257317923 570143906 /nfs/dbraw/zinc/14/39/06/570143906.db2.gz VLSTUCFSPNJQIN-RBJSKKJNSA-N 1 0 462.540 5.279 40 0 JKABRO Cc1cc(C[NH+]2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c(C)s1 ZINC000257322413 570145280 /nfs/dbraw/zinc/14/52/80/570145280.db2.gz WFWHDSRJZBOPTA-UHFFFAOYSA-N 1 0 476.686 6.075 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)[NH2+][C@H]2c2ccc(Cl)cc2)n1 ZINC000257323495 570145475 /nfs/dbraw/zinc/14/54/75/570145475.db2.gz WKLJVIBBPXFTLW-MANSIMKOSA-N 1 0 481.084 5.563 40 0 JKABRO COC1(COc2ccc(C)cc2C)CC[NH+](Cc2ccc(OCC[NH+]3CCCCC3)cc2)CC1 ZINC000257330903 570147874 /nfs/dbraw/zinc/14/78/74/570147874.db2.gz XQMVKMBRFWVKPE-UHFFFAOYSA-N 1 0 466.666 5.228 40 0 JKABRO Cn1cc(CCC(=O)N2CCC[C@H]2c2ccc(C[NH2+]C3CCCCCC3)cn2)c2ccccc21 ZINC000257332149 570148194 /nfs/dbraw/zinc/14/81/94/570148194.db2.gz XVXWNRQAYISRCF-NDEPHWFRSA-N 1 0 458.650 5.682 40 0 JKABRO COc1ccccc1-c1ccccc1C[NH+]1CCC2(C[C@@H](Cc3ccccc3)N(C)C2=O)CC1 ZINC000257335667 570149100 /nfs/dbraw/zinc/14/91/00/570149100.db2.gz YLIKTPXWSALXLC-RUZDIDTESA-N 1 0 454.614 5.418 40 0 JKABRO COc1ccccc1-c1ccccc1C[NH+]1CCC2(C[C@H](Cc3ccccc3)N(C)C2=O)CC1 ZINC000257335668 570149104 /nfs/dbraw/zinc/14/91/04/570149104.db2.gz YLIKTPXWSALXLC-VWLOTQADSA-N 1 0 454.614 5.418 40 0 JKABRO Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCC[N@H+](Cc3ccc4cc[nH]c4c3)C2)ccc1Cl ZINC000257344256 570151738 /nfs/dbraw/zinc/15/17/38/570151738.db2.gz ZWIBRIFINVEFOY-NDEPHWFRSA-N 1 0 496.051 5.040 40 0 JKABRO O=C(NCCSCc1cccc(Cl)c1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000409185753 570160554 /nfs/dbraw/zinc/16/05/54/570160554.db2.gz PNWFBYVZAFQCPV-UHFFFAOYSA-N 1 0 493.116 6.458 40 0 JKABRO C[NH+](C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328966228 570179684 /nfs/dbraw/zinc/17/96/84/570179684.db2.gz CJIIZNPHJYIZNV-UHFFFAOYSA-N 1 0 485.432 5.778 40 0 JKABRO Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)ccc1C(C)C ZINC000328997283 570180912 /nfs/dbraw/zinc/18/09/12/570180912.db2.gz JNPPZLDSGOAWRL-UHFFFAOYSA-N 1 0 487.570 6.581 40 0 JKABRO C[NH+](C)CCCNc1nc(Nc2ccccc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329003411 570181109 /nfs/dbraw/zinc/18/11/09/570181109.db2.gz KMRVXTRVZIDSFV-UHFFFAOYSA-N 1 0 499.459 5.012 40 0 JKABRO Cc1cc(Cl)cc(C)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCC[NH+](C)C)n1 ZINC000329068659 570183657 /nfs/dbraw/zinc/18/36/57/570183657.db2.gz YRNSEVKXAKRDJL-UHFFFAOYSA-N 1 0 493.961 5.263 40 0 JKABRO CCOC(=O)c1sc(NC(=O)C[NH+](C2CCCCC2)C2CCCCC2)c(C(=O)OCC)c1C ZINC000408581606 570206782 /nfs/dbraw/zinc/20/67/82/570206782.db2.gz JNPBRQCPADQUCU-UHFFFAOYSA-N 1 0 478.655 5.316 40 0 JKABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000001261708 194080854 /nfs/dbraw/zinc/08/08/54/194080854.db2.gz CINVBFGAXURGDO-UHFFFAOYSA-N 1 0 498.446 5.822 40 0 JKABRO Cc1cc(C)c2[nH]c(=O)c(CNc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)cc2c1 ZINC000057712622 195358081 /nfs/dbraw/zinc/35/80/81/195358081.db2.gz PQXIQSIQZVOVAR-UHFFFAOYSA-N 1 0 452.602 5.079 40 0 JKABRO COc1ccc(-c2ccc(C[N@@H+]3CC[C@H](c4cc5nc(C)cc(C(F)(F)F)n5n4)C3)o2)cc1 ZINC000057774777 195360219 /nfs/dbraw/zinc/36/02/19/195360219.db2.gz BHFQJOFWZKBOIA-KRWDZBQOSA-N 1 0 456.468 5.315 40 0 JKABRO COc1ccc(-c2ccc(C[N@@H+]3CC[C@@H](c4cc5nc(C)cc(C(F)(F)F)n5n4)C3)o2)cc1 ZINC000057774771 195360356 /nfs/dbraw/zinc/36/03/56/195360356.db2.gz BHFQJOFWZKBOIA-QGZVFWFLSA-N 1 0 456.468 5.315 40 0 JKABRO O=S(=O)(N[C@H](c1ccccc1)[C@H]([NH2+]Cc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 ZINC000059121204 195389210 /nfs/dbraw/zinc/38/92/10/195389210.db2.gz LODWKVPWTJFICS-KAYWLYCHSA-N 1 0 477.029 5.891 40 0 JKABRO Cc1cc(NC(=O)c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)ccc1Br ZINC000059401658 195398863 /nfs/dbraw/zinc/39/88/63/195398863.db2.gz WMQIQHPZNHXNGM-UHFFFAOYSA-N 1 0 478.434 5.328 40 0 JKABRO CC(C)(C)c1ccc(OCC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c(Br)c1 ZINC000044872463 519040546 /nfs/dbraw/zinc/04/05/46/519040546.db2.gz IGVHZENMZFTPRP-UHFFFAOYSA-N 1 0 459.428 5.038 40 0 JKABRO CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCc2ccccc2)Cc2cn(Cc3cccnc3)c3cccc1c23 ZINC000049171574 519280540 /nfs/dbraw/zinc/28/05/40/519280540.db2.gz WVVMDRHYGOOTNP-UIOOFZCWSA-N 1 0 452.602 5.003 40 0 biogenic,in-vitro JKABRO CC(C)[C@H]1c2ccc(F)cc2CC[C@]1(CC[N@H+](C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1 ZINC000043763985 519828884 /nfs/dbraw/zinc/82/88/84/519828884.db2.gz VHHVPDKNKPNKHY-MFMCTBQISA-N 1 0 491.651 6.035 40 0 in-vitro JKABRO CCOc1c(Br)cc(Br)cc1C[NH2+]C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2 ZINC000016688063 520591403 /nfs/dbraw/zinc/59/14/03/520591403.db2.gz TXRYLPQGDCDEPN-DELCKGKKSA-N 1 0 471.277 6.449 40 0 JKABRO CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCc1ccccc1Cl ZINC000016688682 520708024 /nfs/dbraw/zinc/70/80/24/520708024.db2.gz SNESGHJHZDJPJI-ZBZKZAQZSA-N 1 0 488.499 7.810 40 0 JKABRO CCOc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688495 520716320 /nfs/dbraw/zinc/71/63/20/520716320.db2.gz FSUWWZQVVFPITH-UHFFFAOYSA-N 1 0 497.408 6.380 40 0 JKABRO CCOc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)ccc1OCc1ccc(Cl)cc1Cl ZINC000016689143 520717948 /nfs/dbraw/zinc/71/79/48/520717948.db2.gz VKVHTIGYUNVUGS-UHFFFAOYSA-N 1 0 490.427 6.321 40 0 JKABRO CCOc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000016688714 520719222 /nfs/dbraw/zinc/71/92/22/520719222.db2.gz KRYDNCXBOXJGBS-QFIPXVFZSA-N 1 0 474.370 5.389 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(F)cc2)cc(Br)c1OCc1ccccc1F ZINC000016688731 520722131 /nfs/dbraw/zinc/72/21/31/520722131.db2.gz MEBZWHGMROROEX-UHFFFAOYSA-N 1 0 462.334 5.995 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(F)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000016688673 520722630 /nfs/dbraw/zinc/72/26/30/520722630.db2.gz PIALPTCIMKNTBC-UHFFFAOYSA-N 1 0 478.789 6.509 40 0 JKABRO CC[NH+](CC)Cc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 ZINC000044844321 520751874 /nfs/dbraw/zinc/75/18/74/520751874.db2.gz KNTOSAHCIUNSGZ-UHFFFAOYSA-N 1 0 486.037 5.543 40 0 JKABRO CC[NH+](CC)Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 ZINC000044904384 520753824 /nfs/dbraw/zinc/75/38/24/520753824.db2.gz NAQBJKDJSUMFKI-UHFFFAOYSA-N 1 0 486.037 5.543 40 0 JKABRO CC1CC[NH+](Cc2ccc(C(=O)NCCSCc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000044786521 521021846 /nfs/dbraw/zinc/02/18/46/521021846.db2.gz KAXDSVVDDDQWSN-UHFFFAOYSA-N 1 0 451.463 5.889 40 0 JKABRO CCCCc1nc2cc(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2n1CC ZINC000022463149 521311197 /nfs/dbraw/zinc/31/11/97/521311197.db2.gz WLYWZMQECNKDLI-UHFFFAOYSA-N 1 0 466.673 6.306 40 0 in-man JKABRO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCc1c(F)cccc1Cl ZINC000016605942 522442013 /nfs/dbraw/zinc/44/20/13/522442013.db2.gz RCZUMVBHAMROSP-YFKJYVEOSA-N 1 0 458.017 6.905 40 0 JKABRO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCc1ccc(Cl)cc1Cl ZINC000016605967 522442599 /nfs/dbraw/zinc/44/25/99/522442599.db2.gz AHJQRKUYKCRICA-YFKJYVEOSA-N 1 0 474.472 7.420 40 0 JKABRO COc1cc(C[NH2+]C2CCCCCC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195431 522445179 /nfs/dbraw/zinc/44/51/79/522445179.db2.gz GJGASHRALVASEJ-UHFFFAOYSA-N 1 0 452.820 6.503 40 0 JKABRO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccccc1Cl ZINC000016195772 522454437 /nfs/dbraw/zinc/45/44/37/522454437.db2.gz SKSLWSTWOLQRBF-UHFFFAOYSA-N 1 0 499.836 6.504 40 0 JKABRO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)ccc1OCc1ccc(Cl)cc1Cl ZINC000016214708 522454517 /nfs/dbraw/zinc/45/45/17/522454517.db2.gz XETRYZFCXBVZSP-UHFFFAOYSA-N 1 0 455.385 6.395 40 0 JKABRO COc1cc(C[NH2+]CCc2ccccc2F)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195453 522454815 /nfs/dbraw/zinc/45/48/15/522454815.db2.gz PURJQOALMOVUKT-UHFFFAOYSA-N 1 0 478.789 6.162 40 0 JKABRO COc1cc(C[NH2+]C[C@@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016195592 522458101 /nfs/dbraw/zinc/45/81/01/522458101.db2.gz IUWHBGNCVWMRFS-INIZCTEOSA-N 1 0 475.210 5.612 40 0 JKABRO COc1cc(C[NH2+]C[C@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016195594 522461919 /nfs/dbraw/zinc/46/19/19/522461919.db2.gz IUWHBGNCVWMRFS-MRXNPFEDSA-N 1 0 475.210 5.612 40 0 JKABRO COc1cc(C[NH2+]Cc2ccc(F)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016195649 522464478 /nfs/dbraw/zinc/46/44/78/522464478.db2.gz WTBOKTAJCNERAR-UHFFFAOYSA-N 1 0 454.756 6.663 40 0 JKABRO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4c[nH]c5ccccc45)n3)cn2)cc1 ZINC000049155224 523747214 /nfs/dbraw/zinc/74/72/14/523747214.db2.gz AALXVKLHYGYCNB-DEOSSOPVSA-N 1 0 494.555 5.211 40 0 biogenic,in-vitro JKABRO COc1ccc(CC[NH2+]Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)cc1OC ZINC000016227370 523973518 /nfs/dbraw/zinc/97/35/18/523973518.db2.gz OCSAEYTVOCEICP-UHFFFAOYSA-N 1 0 461.989 6.422 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 ZINC000016216596 523974721 /nfs/dbraw/zinc/97/47/21/523974721.db2.gz YAYQUJNASPTOAU-UHFFFAOYSA-N 1 0 480.819 6.575 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2Cl)cc1 ZINC000016216621 523974891 /nfs/dbraw/zinc/97/48/91/523974891.db2.gz UQGBCROADDCIIH-UHFFFAOYSA-N 1 0 460.799 6.022 40 0 JKABRO COc1ccc(CC[NH2+]Cc2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)cc1OC ZINC000016227430 523975034 /nfs/dbraw/zinc/97/50/34/523975034.db2.gz BPHUDPGASGEKGC-UHFFFAOYSA-N 1 0 476.400 5.931 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1 ZINC000016216574 523975396 /nfs/dbraw/zinc/97/53/96/523975396.db2.gz ZPBDJWNQCMYZHU-UHFFFAOYSA-N 1 0 490.825 6.031 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1OC ZINC000016227414 523975414 /nfs/dbraw/zinc/97/54/14/523975414.db2.gz BQWUQJZAOOZVFF-UHFFFAOYSA-N 1 0 480.819 6.575 40 0 JKABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2C)c1 ZINC000044874254 524690999 /nfs/dbraw/zinc/69/09/99/524690999.db2.gz YOHBHMPJNCSXFZ-UHFFFAOYSA-N 1 0 491.657 5.020 40 0 JKABRO C[C@H]1C[C@H](C)C[NH+](CCC(=O)O[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000035485018 524881906 /nfs/dbraw/zinc/88/19/06/524881906.db2.gz UZYZRISMGTUDCJ-PHYDJZANSA-N 1 0 457.699 5.878 40 0 JKABRO C[C@]12CC3CC([NH2+]Cc4cc(Br)ccc4OCc4ccc(F)cc4)(C1)C[C@@](C)(C3)C2 ZINC000016605871 525340858 /nfs/dbraw/zinc/34/08/58/525340858.db2.gz VJIYJBGZRUBWPR-JZHSQQRGSA-N 1 0 472.442 7.006 40 0 JKABRO C[C@]12CC3CC([NH2+]Cc4c(OCc5ccccc5Cl)ccc5ccccc54)(C1)C[C@@](C)(C3)C2 ZINC000016605732 525342502 /nfs/dbraw/zinc/34/25/02/525342502.db2.gz ZBVVGYXGFIMVPF-NBXSJDBDSA-N 1 0 460.061 7.911 40 0 JKABRO CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](Cc3cnc4ccccc4c3)C2)cc1 ZINC000020503247 525947348 /nfs/dbraw/zinc/94/73/48/525947348.db2.gz URHCFEXFAXIDFF-NZQKXSOJSA-N 1 0 453.611 5.405 40 0 biogenic,in-vitro JKABRO O[C@H](COCCOc1ccc(F)cc1)C[NH+]1CCC(C(c2ccccc2)c2ccccc2)CC1 ZINC000041690342 526284442 /nfs/dbraw/zinc/28/44/42/526284442.db2.gz GOHWEGNDJHIWMJ-MHZLTWQESA-N 1 0 463.593 5.126 40 0 JKABRO Fc1ccc(CC[NH2+]Cc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc32)cc1 ZINC000016525938 526330322 /nfs/dbraw/zinc/33/03/22/526330322.db2.gz WCNHKTRFTAKSTG-UHFFFAOYSA-N 1 0 454.372 7.197 40 0 JKABRO Fc1ccccc1CC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000016449526 526408037 /nfs/dbraw/zinc/40/80/37/526408037.db2.gz JRJHCXSHKYEGKJ-UHFFFAOYSA-N 1 0 483.208 6.806 40 0 JKABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 ZINC000044781997 526656602 /nfs/dbraw/zinc/65/66/02/526656602.db2.gz IHYDHEFOQFFCMB-UHFFFAOYSA-N 1 0 474.476 5.508 40 0 JKABRO COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCC[NH+](C)C ZINC000000600564 553711422 /nfs/dbraw/zinc/71/14/22/553711422.db2.gz JRNUKVFYILMMLX-UHFFFAOYSA-N 1 0 486.572 5.222 40 0 in-vitro JKABRO CCc1cc([C@H](c2cccc(Cl)c2)N2CC[NH+](CC)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001235989 553936729 /nfs/dbraw/zinc/93/67/29/553936729.db2.gz DNQZZRSPWRLIBK-DEOSSOPVSA-N 1 0 468.066 5.943 40 0 JKABRO CCOc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCC(C)CC2)cc1 ZINC000001298096 553940798 /nfs/dbraw/zinc/94/07/98/553940798.db2.gz JJAIEKCBLMIITK-DEOSSOPVSA-N 1 0 452.620 6.430 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001327065 553942423 /nfs/dbraw/zinc/94/24/23/553942423.db2.gz VSSLLLWJMWCAQP-QFIPXVFZSA-N 1 0 467.013 5.317 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000001332275 553947246 /nfs/dbraw/zinc/94/72/46/553947246.db2.gz FQEWMUARACSHRI-HSZRJFAPSA-N 1 0 483.081 5.482 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cc(C)ccc1C ZINC000001332265 553947287 /nfs/dbraw/zinc/94/72/87/553947287.db2.gz OLUCRHSOSJFOKD-DEOSSOPVSA-N 1 0 476.690 5.445 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001352968 553956182 /nfs/dbraw/zinc/95/61/82/553956182.db2.gz WHGVAPSZOJGQBG-QFIPXVFZSA-N 1 0 452.986 5.008 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000001352960 553956193 /nfs/dbraw/zinc/95/61/93/553956193.db2.gz ZOUFIKDPNAAWPD-FQEVSTJZSA-N 1 0 452.986 5.008 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000001353329 553956497 /nfs/dbraw/zinc/95/64/97/553956497.db2.gz AYGGCGZLFLCSDD-JOCHJYFZSA-N 1 0 452.986 5.008 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001371370 553961730 /nfs/dbraw/zinc/96/17/30/553961730.db2.gz QDONBWCFXDQLNV-QFIPXVFZSA-N 1 0 467.013 5.317 40 0 JKABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001371582 553961791 /nfs/dbraw/zinc/96/17/91/553961791.db2.gz GMWACHHFMHQJCL-QHCPKHFHSA-N 1 0 467.013 5.317 40 0 JKABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000001371372 553961816 /nfs/dbraw/zinc/96/18/16/553961816.db2.gz QDONBWCFXDQLNV-JOCHJYFZSA-N 1 0 467.013 5.317 40 0 JKABRO CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374328 553962702 /nfs/dbraw/zinc/96/27/02/553962702.db2.gz UBZOBGRUBKIYND-NDEPHWFRSA-N 1 0 492.627 5.219 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000001375238 553963180 /nfs/dbraw/zinc/96/31/80/553963180.db2.gz WARLSYMXZYXNBC-QHCPKHFHSA-N 1 0 478.666 5.492 40 0 JKABRO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCCCC2)c1C ZINC000001448867 553973388 /nfs/dbraw/zinc/97/33/88/553973388.db2.gz MYTWWXZAYQJUII-OAQYLSRUSA-N 1 0 462.537 6.804 40 0 JKABRO Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCC(C)CC2)c1C ZINC000001448870 553973570 /nfs/dbraw/zinc/97/35/70/553973570.db2.gz UTUOJZYOAWQLRV-QFIPXVFZSA-N 1 0 476.564 7.050 40 0 JKABRO O[C@@H](c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1)[C@H]1CCCC[NH2+]1 ZINC000001568013 553978417 /nfs/dbraw/zinc/97/84/17/553978417.db2.gz QFSFJKOAOYSRNK-OFNKIYASSA-N 1 0 480.452 6.629 40 0 JKABRO CCCCC[NH+](CCCCC)C[C@H](O)c1cc(-c2ccccc2)nc2c(Cl)cc(Cl)cc12 ZINC000001595096 553980156 /nfs/dbraw/zinc/98/01/56/553980156.db2.gz RGDJCAMQOHDLKH-SANMLTNESA-N 1 0 473.488 7.924 40 0 JKABRO CC[C@@H]([NH2+][C@H](C)c1ccccc1)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000001643425 553981492 /nfs/dbraw/zinc/98/14/92/553981492.db2.gz LEEIPUVFEJZPMX-FUFSCUOVSA-N 1 0 479.620 7.157 40 0 JKABRO CCCC[NH+](CCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2cc(OC)c(OC)cc21 ZINC000001722904 553984548 /nfs/dbraw/zinc/98/45/48/553984548.db2.gz STIVZFJJQOPBIB-VWLOTQADSA-N 1 0 471.041 6.508 40 0 JKABRO CCc1cc([C@H](c2ccc(Cl)cc2)[NH+]2CCC(C)CC2)c(NC(=O)c2ccccc2)s1 ZINC000002551857 554235290 /nfs/dbraw/zinc/23/52/90/554235290.db2.gz YJCPOIKQMMUAPN-DEOSSOPVSA-N 1 0 453.051 7.038 40 0 JKABRO CCOc1ccc([C@@H](c2cc(CC)sc2NC(=O)c2ccccc2)[NH+]2CCC(C)CC2)cc1 ZINC000002551830 554235355 /nfs/dbraw/zinc/23/53/55/554235355.db2.gz DBJJCXOZVOQQBB-SANMLTNESA-N 1 0 462.659 6.783 40 0 JKABRO CCc1cc([C@H](c2ccc(SC)cc2)[NH+]2CCCCC2)c(NC(=O)c2ccccc2)s1 ZINC000002551835 554235386 /nfs/dbraw/zinc/23/53/86/554235386.db2.gz RACWPCJCOALSIB-DEOSSOPVSA-N 1 0 450.673 6.860 40 0 JKABRO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(C)cc2)[NH+]2CCC(Cc3ccccc3)CC2)c1C ZINC000002667941 554279064 /nfs/dbraw/zinc/27/90/64/554279064.db2.gz BOOVKYNGARUIJD-GDLZYMKVSA-N 1 0 498.692 7.563 40 0 JKABRO Cc1ccc(C(=O)Oc2ccc([C@@H](O)C[NH2+]C(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 ZINC000003830323 554470976 /nfs/dbraw/zinc/47/09/76/554470976.db2.gz FZGVEKPRDOIXJY-QHCPKHFHSA-N 1 0 461.558 5.163 40 0 in-man JKABRO Cc1ccc(NC(=O)C(C)C)cc1C1CC[NH+](Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1 ZINC000003961758 554471911 /nfs/dbraw/zinc/47/19/11/554471911.db2.gz VMLZFUVIKCGATC-UHFFFAOYSA-N 1 0 478.583 7.040 40 0 in-vivo JKABRO CCCCCC[NH+](CCCCCC)C[C@H](O)c1cc(-c2ccccc2)nc2cc(Cl)ccc21 ZINC000004366741 554477205 /nfs/dbraw/zinc/47/72/05/554477205.db2.gz PLZLIONALBGTMH-LJAQVGFWSA-N 1 0 467.097 8.051 40 0 JKABRO COc1cccc([C@H]2CC(c3cc(OC)c(OC)c(OC)c3)C[C@H](c3cccc(OC)c3)[NH2+]2)c1 ZINC000004777459 554479316 /nfs/dbraw/zinc/47/93/16/554479316.db2.gz XGAOYRXAHVWLHY-JWQCQUIFSA-N 1 0 463.574 5.679 40 0 JKABRO COc1cccc([C@@H]2CC(c3cc(OC)c(OC)c(OC)c3)C[C@@H](c3cccc(OC)c3)[NH2+]2)c1 ZINC000004777460 554479494 /nfs/dbraw/zinc/47/94/94/554479494.db2.gz XGAOYRXAHVWLHY-DQEYMECFSA-N 1 0 463.574 5.679 40 0 JKABRO CCOC(=O)Nc1cc(N[C@@H](C)CCC[NH+](CC)CC)c2ncc(-c3ccccc3)nc2n1 ZINC000005049588 554486056 /nfs/dbraw/zinc/48/60/56/554486056.db2.gz XORMPBDFXLHWRL-SFHVURJKSA-N 1 0 450.587 5.183 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000006078221 554503048 /nfs/dbraw/zinc/50/30/48/554503048.db2.gz MYPFOFQQFSTORG-UHFFFAOYSA-N 1 0 480.678 5.084 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000006078190 554503101 /nfs/dbraw/zinc/50/31/01/554503101.db2.gz YMGXKQAZJKBXFK-UHFFFAOYSA-N 1 0 480.678 5.084 40 0 JKABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000006078282 554503107 /nfs/dbraw/zinc/50/31/07/554503107.db2.gz LCDBEDCGHFPHKC-UHFFFAOYSA-N 1 0 464.679 5.303 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000006078166 554503114 /nfs/dbraw/zinc/50/31/14/554503114.db2.gz LYBSMLWLDSVZFJ-UHFFFAOYSA-N 1 0 450.652 5.076 40 0 JKABRO CC[NH+](CC)CCCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000006078171 554503199 /nfs/dbraw/zinc/50/31/99/554503199.db2.gz ZICHKPLIBRZIMG-UHFFFAOYSA-N 1 0 450.652 5.076 40 0 JKABRO CCOc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 ZINC000006078292 554503217 /nfs/dbraw/zinc/50/32/17/554503217.db2.gz DUDFKRFSEAWRTM-UHFFFAOYSA-N 1 0 480.678 5.084 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3ccc(C)cc3C)cc2c1 ZINC000006078347 554503496 /nfs/dbraw/zinc/50/34/96/554503496.db2.gz WSKDVCOVIXHPSH-UHFFFAOYSA-N 1 0 480.678 5.084 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)Nc3ccc(OC)cc3)cc2c1 ZINC000006135017 554507021 /nfs/dbraw/zinc/50/70/21/554507021.db2.gz HGJYKAPPJVEAEG-UHFFFAOYSA-N 1 0 480.678 5.030 40 0 JKABRO CCOc1ccccc1NC(=S)N(CCC[NH+](CC)CC)Cc1cc2cc(CC)ccc2[nH]c1=O ZINC000006135038 554507052 /nfs/dbraw/zinc/50/70/52/554507052.db2.gz UHMMZPBOKNOQKV-UHFFFAOYSA-N 1 0 494.705 5.420 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)Nc3ccccc3OC)cc2c1 ZINC000006135034 554507055 /nfs/dbraw/zinc/50/70/55/554507055.db2.gz JVQYHACFBFTACA-UHFFFAOYSA-N 1 0 480.678 5.030 40 0 JKABRO CCc1ccccc1NC(=S)N(CC[NH+](CC)CC)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000006135466 554507282 /nfs/dbraw/zinc/50/72/82/554507282.db2.gz VUKNSALKWZGFEA-UHFFFAOYSA-N 1 0 464.679 5.248 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)cs1 ZINC000006511283 554548362 /nfs/dbraw/zinc/54/83/62/554548362.db2.gz JSVDBXXKOYLKSA-UHFFFAOYSA-N 1 0 476.017 5.747 40 0 JKABRO CC[NH+](CC)CCCN(C(=O)c1ccc(OC)cc1)c1nc(-c2cc(OC)ccc2OC)cs1 ZINC000006511264 554548389 /nfs/dbraw/zinc/54/83/89/554548389.db2.gz APXSHWMPEKRVKV-UHFFFAOYSA-N 1 0 483.634 5.215 40 0 JKABRO COc1cc(C(=O)N(CCC[NH+](C)C)c2nc(-c3ccc(Cl)cc3)cs2)cc(OC)c1OC ZINC000006878632 554560257 /nfs/dbraw/zinc/56/02/57/554560257.db2.gz BPAPAKYGFMRJGN-UHFFFAOYSA-N 1 0 490.025 5.088 40 0 JKABRO O=C(OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000008782791 554679833 /nfs/dbraw/zinc/67/98/33/554679833.db2.gz UATSORGDFWLUQU-DZGCQCFKSA-N 1 0 498.958 5.551 40 0 JKABRO C[C@@H]1[C@H](c2ccc(Cl)cc2)[NH2+][C@H](c2ccc(Cl)cc2)[C@H](C)C1(O)Cc1ccccc1Cl ZINC000009046444 554870481 /nfs/dbraw/zinc/87/04/81/554870481.db2.gz DOEPBBBBSKBRKS-FDDGULHWSA-N 1 0 474.859 7.278 40 0 JKABRO O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009062676 554880205 /nfs/dbraw/zinc/88/02/05/554880205.db2.gz MWLHDVVQWJHEKZ-UHFFFAOYSA-N 1 0 466.984 5.587 40 0 JKABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1 ZINC000009062941 554880487 /nfs/dbraw/zinc/88/04/87/554880487.db2.gz JNSJMAHZAGDGMK-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO CCOC(=O)c1c(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)sc2c1CCCC2 ZINC000009063234 554880775 /nfs/dbraw/zinc/88/07/75/554880775.db2.gz CLKPONBALFSHMO-UHFFFAOYSA-N 1 0 461.027 5.308 40 0 JKABRO O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063215 554880796 /nfs/dbraw/zinc/88/07/96/554880796.db2.gz AIZRDNUVLJYYET-UHFFFAOYSA-N 1 0 471.881 5.908 40 0 JKABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)CC2)c1 ZINC000009063054 554880803 /nfs/dbraw/zinc/88/08/03/554880803.db2.gz VNCACVPDXATWIH-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3)CC2)cc1 ZINC000009063152 554880811 /nfs/dbraw/zinc/88/08/11/554880811.db2.gz HPRAUCIMCMUTIS-UHFFFAOYSA-N 1 0 491.657 5.263 40 0 JKABRO Cc1ccc(C[NH+]2CCC(C(=O)NCCSCc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000009063130 554880816 /nfs/dbraw/zinc/88/08/16/554880816.db2.gz PYMYZSRNLLGNNF-UHFFFAOYSA-N 1 0 451.463 5.563 40 0 JKABRO Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000009063426 554880992 /nfs/dbraw/zinc/88/09/92/554880992.db2.gz ZHDMBDDBKAJKAR-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009063436 554881385 /nfs/dbraw/zinc/88/13/85/554881385.db2.gz QOOGQVKCCWWBTJ-UHFFFAOYSA-N 1 0 455.385 6.636 40 0 JKABRO O=C(c1ccccc1)[C@H]1C[N@H+](Cc2ccccc2)C[C@@H](C(=O)c2ccccc2)C1c1ccccc1 ZINC000009144782 554936598 /nfs/dbraw/zinc/93/65/98/554936598.db2.gz IPWAFJULWVHAIF-BWMKXQIXSA-N 1 0 459.589 6.284 40 0 JKABRO COc1c2c(cc3c1[C@@H](C[C@@H](O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)[N@H+](C)CC3)OCO2 ZINC000009186783 554959130 /nfs/dbraw/zinc/95/91/30/554959130.db2.gz RXLGJHRPYZIAAS-NLSFWIRASA-N 1 0 465.634 5.590 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494749 555406100 /nfs/dbraw/zinc/40/61/00/555406100.db2.gz MJXPALPUGXASAU-DEOSSOPVSA-N 1 0 472.637 5.430 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494815 555406543 /nfs/dbraw/zinc/40/65/43/555406543.db2.gz LQOUQFZIJUCOEO-RUZDIDTESA-N 1 0 486.664 5.738 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C3CCCC3)C(C)C)C3CCCC3)cc2c1 ZINC000013498438 555420732 /nfs/dbraw/zinc/42/07/32/555420732.db2.gz BRRZYYVABVPRQX-VWLOTQADSA-N 1 0 462.642 5.334 40 0 JKABRO Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@H](c2nnnn2C2CCCC2)C(C)C)cc1 ZINC000013498564 555422113 /nfs/dbraw/zinc/42/21/13/555422113.db2.gz IIPAUXUWFXYWRS-MHZLTWQESA-N 1 0 484.648 5.646 40 0 JKABRO Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@@H](c2nnnn2C(C)(C)C)C(C)C)cc1 ZINC000013498560 555422226 /nfs/dbraw/zinc/42/22/26/555422226.db2.gz OUPKGCASZVALGV-RUZDIDTESA-N 1 0 472.637 5.286 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498585 555422602 /nfs/dbraw/zinc/42/26/02/555422602.db2.gz XAFVAKAOXJRNRM-HHHXNRCGSA-N 1 0 484.648 5.208 40 0 JKABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCCC3)cc2c1 ZINC000013498643 555422863 /nfs/dbraw/zinc/42/28/63/555422863.db2.gz DCEJBWGHKKLLFJ-SANMLTNESA-N 1 0 492.668 5.560 40 0 JKABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCCC3)cc2c1 ZINC000013498644 555422925 /nfs/dbraw/zinc/42/29/25/555422925.db2.gz DCEJBWGHKKLLFJ-AREMUKBSSA-N 1 0 492.668 5.560 40 0 JKABRO COc1ccc2cc(C[N@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498737 555424210 /nfs/dbraw/zinc/42/42/10/555424210.db2.gz XHLIVIVGLIQAKY-RUZDIDTESA-N 1 0 478.641 5.170 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013498865 555425517 /nfs/dbraw/zinc/42/55/17/555425517.db2.gz FQMAEEXJQHMOFR-VWLOTQADSA-N 1 0 478.685 5.809 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498971 555426955 /nfs/dbraw/zinc/42/69/55/555426955.db2.gz IWENFZMNWVGMLD-NDEPHWFRSA-N 1 0 498.675 5.516 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)c(=O)[nH]c2cc1C ZINC000013498968 555426971 /nfs/dbraw/zinc/42/69/71/555426971.db2.gz JIGCSUOOOSSTNJ-AREMUKBSSA-N 1 0 488.636 5.305 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@@H](c3nnnn3C3CCCCC3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013499044 555427469 /nfs/dbraw/zinc/42/74/69/555427469.db2.gz FJZJVIVICYBBPF-AREMUKBSSA-N 1 0 476.669 5.779 40 0 JKABRO Cc1cc(C)c2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013499059 555427745 /nfs/dbraw/zinc/42/77/45/555427745.db2.gz DACGOHNBMDDMDT-MHZLTWQESA-N 1 0 484.648 5.322 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1C ZINC000013499162 555428902 /nfs/dbraw/zinc/42/89/02/555428902.db2.gz QRDKZXBJIQAIRO-AREMUKBSSA-N 1 0 488.636 5.305 40 0 JKABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3CCc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2c1C ZINC000013499165 555428910 /nfs/dbraw/zinc/42/89/10/555428910.db2.gz CTOCVLZYAAZHJA-NDEPHWFRSA-N 1 0 498.675 5.516 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1 ZINC000013499241 555429610 /nfs/dbraw/zinc/42/96/10/555429610.db2.gz WNMRAPLZTZTVIN-RUZDIDTESA-N 1 0 462.642 5.478 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499296 555429813 /nfs/dbraw/zinc/42/98/13/555429813.db2.gz OARZZDPAJCJFAD-SANMLTNESA-N 1 0 476.669 6.004 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499272 555429925 /nfs/dbraw/zinc/42/99/25/555429925.db2.gz CWJFAIODYDIQTD-QHCPKHFHSA-N 1 0 450.631 5.254 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499440 555431389 /nfs/dbraw/zinc/43/13/89/555431389.db2.gz MHGPNMIRMRHIHQ-DEOSSOPVSA-N 1 0 464.658 5.563 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499479 555431700 /nfs/dbraw/zinc/43/17/00/555431700.db2.gz IYNCSRJYKCUWFS-AREMUKBSSA-N 1 0 476.669 5.923 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499550 555432509 /nfs/dbraw/zinc/43/25/09/555432509.db2.gz WJVPWAHFTZXOKQ-DEOSSOPVSA-N 1 0 464.658 5.563 40 0 JKABRO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499560 555433029 /nfs/dbraw/zinc/43/30/29/555433029.db2.gz RUVAFQZKKTULRR-VWLOTQADSA-N 1 0 478.685 5.953 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499572 555433035 /nfs/dbraw/zinc/43/30/35/555433035.db2.gz RETQJXOEBNHYDP-VWLOTQADSA-N 1 0 462.642 5.533 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 ZINC000013499639 555433788 /nfs/dbraw/zinc/43/37/88/555433788.db2.gz DKIMAOSSPUGSFN-RUZDIDTESA-N 1 0 476.669 5.923 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500082 555436354 /nfs/dbraw/zinc/43/63/54/555436354.db2.gz BUBCZMHZCPTFLO-SANMLTNESA-N 1 0 490.696 6.313 40 0 JKABRO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500095 555436368 /nfs/dbraw/zinc/43/63/68/555436368.db2.gz DEYLNVKHYQZBOH-JOCHJYFZSA-N 1 0 450.631 5.254 40 0 JKABRO CCC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500075 555436456 /nfs/dbraw/zinc/43/64/56/555436456.db2.gz QZFZWNILDMXKEF-HHHXNRCGSA-N 1 0 498.675 5.660 40 0 JKABRO CCC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500149 555436710 /nfs/dbraw/zinc/43/67/10/555436710.db2.gz GAWAHBGTGCVOON-HHHXNRCGSA-N 1 0 484.648 5.352 40 0 JKABRO CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500142 555436854 /nfs/dbraw/zinc/43/68/54/555436854.db2.gz UWLSEPBOCNAAPJ-SANMLTNESA-N 1 0 488.611 5.296 40 0 JKABRO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500120 555436899 /nfs/dbraw/zinc/43/68/99/555436899.db2.gz YTTAORWICQOCOS-VWLOTQADSA-N 1 0 476.669 6.004 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500137 555436954 /nfs/dbraw/zinc/43/69/54/555436954.db2.gz HBMYNNQLKCUXJI-RUZDIDTESA-N 1 0 462.642 5.614 40 0 JKABRO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500157 555437245 /nfs/dbraw/zinc/43/72/45/555437245.db2.gz RCXSBCLUPFMTKG-AREMUKBSSA-N 1 0 476.669 6.004 40 0 JKABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013500348 555439385 /nfs/dbraw/zinc/43/93/85/555439385.db2.gz ATKFXZCNWVYNHP-VWLOTQADSA-N 1 0 490.627 5.507 40 0 JKABRO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)cc2c1 ZINC000013500590 555441745 /nfs/dbraw/zinc/44/17/45/555441745.db2.gz FEYGIOYZAGUQAK-HHHXNRCGSA-N 1 0 484.648 5.322 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C(C)(C)CC)C(C)C)C3CCCCC3)cc2c1 ZINC000013500674 555442635 /nfs/dbraw/zinc/44/26/35/555442635.db2.gz QJYLVGLAHQJXDL-VWLOTQADSA-N 1 0 494.684 5.590 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501119 555447685 /nfs/dbraw/zinc/44/76/85/555447685.db2.gz WGRPMLMOFAWSFB-QFIPXVFZSA-N 1 0 450.631 5.254 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501125 555447702 /nfs/dbraw/zinc/44/77/02/555447702.db2.gz XXLPMIJNBQNXGF-VWLOTQADSA-N 1 0 470.621 5.157 40 0 JKABRO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501132 555447771 /nfs/dbraw/zinc/44/77/71/555447771.db2.gz HVAKWGMSCMYBTQ-AREMUKBSSA-N 1 0 484.648 5.352 40 0 JKABRO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501160 555448043 /nfs/dbraw/zinc/44/80/43/555448043.db2.gz YTUTZFRBUPXIBK-RUZDIDTESA-N 1 0 462.642 5.614 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501156 555448145 /nfs/dbraw/zinc/44/81/45/555448145.db2.gz LIXCSNAIIMCRGG-HSZRJFAPSA-N 1 0 450.631 5.254 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@H](CC)c3nnnn3C3CCCC3)C3CCCCC3)cc2c1 ZINC000013501191 555448205 /nfs/dbraw/zinc/44/82/05/555448205.db2.gz SQADVJQOUQXJDT-RUZDIDTESA-N 1 0 478.641 5.314 40 0 JKABRO Fc1cccc(-c2cc3nc4c(c(NC5CC[NH+](Cc6ccccc6)CC5)n3n2)CCCC4)c1 ZINC000013562827 555497859 /nfs/dbraw/zinc/49/78/59/555497859.db2.gz BWXBPSSEHXOAHC-UHFFFAOYSA-N 1 0 455.581 5.491 40 0 JKABRO COc1ccc(CC[NH2+]Cc2cc3c(-c4ccc(C)cc4)nn(-c4ccccc4)c3[nH]c2=O)cc1OC ZINC000013564697 555499425 /nfs/dbraw/zinc/49/94/25/555499425.db2.gz SWSNDCNJYMPWDN-UHFFFAOYSA-N 1 0 494.595 5.039 40 0 JKABRO O=c1[nH]c2c(cc1C[NH2+]Cc1ccc(Cl)cc1)c(-c1ccc(F)cc1)nn2-c1ccccc1 ZINC000013564715 555499519 /nfs/dbraw/zinc/49/95/19/555499519.db2.gz MLWQZAAVMNDAGK-UHFFFAOYSA-N 1 0 458.924 5.463 40 0 JKABRO O=c1[nH]c2c(cc1C[NH2+]Cc1ccc(Cl)cc1)c(-c1cccc(F)c1)nn2-c1ccccc1 ZINC000013564742 555499821 /nfs/dbraw/zinc/49/98/21/555499821.db2.gz MUNLUSUZJKELGW-UHFFFAOYSA-N 1 0 458.924 5.463 40 0 JKABRO C[N@H+](CC(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1)C1CCCCC1 ZINC000013565005 555500717 /nfs/dbraw/zinc/50/07/17/555500717.db2.gz DDOANIAWXHRWGY-UHFFFAOYSA-N 1 0 492.620 5.355 40 0 JKABRO Cc1sc(NC(=O)C[N@@H+](C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)CC(C)(C)C ZINC000013565774 555502863 /nfs/dbraw/zinc/50/28/63/555502863.db2.gz GDYSQNLNLFKSEM-UHFFFAOYSA-N 1 0 482.694 5.647 40 0 JKABRO CC1CC[NH+](Cc2ccc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)cc2)CC1 ZINC000019931989 555549445 /nfs/dbraw/zinc/54/94/45/555549445.db2.gz FQEDXUZHHDPHBE-UHFFFAOYSA-N 1 0 451.463 5.889 40 0 JKABRO CC1(C)Cc2c(c(NCc3ccccc3)nc(-c3ccccc3)[n+]2CCc2ccccc2)CO1 ZINC000013770415 555614310 /nfs/dbraw/zinc/61/43/10/555614310.db2.gz WQVOVWAYUPHPHT-UHFFFAOYSA-O 1 0 450.606 5.742 40 0 JKABRO O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000010314205 555679652 /nfs/dbraw/zinc/67/96/52/555679652.db2.gz IZTGZYGPUYPRSA-UHFFFAOYSA-N 1 0 499.636 5.879 40 0 JKABRO COc1ccccc1N1CCN(C(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000020239913 555734611 /nfs/dbraw/zinc/73/46/11/555734611.db2.gz CXNYOAGOBAANRH-UHFFFAOYSA-N 1 0 483.656 5.112 40 0 JKABRO Cc1ccc(CSCCNC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000020239925 555734616 /nfs/dbraw/zinc/73/46/16/555734616.db2.gz DPCWBHGHFFCHDK-UHFFFAOYSA-N 1 0 472.698 6.113 40 0 JKABRO O=C(Nc1ccc(Br)cc1)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020241807 555737570 /nfs/dbraw/zinc/73/75/70/555737570.db2.gz BWMWLDXPBHYCGK-UHFFFAOYSA-N 1 0 464.407 5.019 40 0 JKABRO O=C(Nc1ccccc1Br)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020241766 555737611 /nfs/dbraw/zinc/73/76/11/555737611.db2.gz LAAWZUKTELTOCC-UHFFFAOYSA-N 1 0 450.380 5.024 40 0 JKABRO O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000020241901 555737897 /nfs/dbraw/zinc/73/78/97/555737897.db2.gz PFVMMELVFLVSEP-UHFFFAOYSA-N 1 0 476.620 7.186 40 0 JKABRO O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000014277178 555785538 /nfs/dbraw/zinc/78/55/38/555785538.db2.gz GVTXNMBVGYUAHS-OVCLIPMQSA-N 1 0 491.060 5.189 40 0 JKABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 ZINC000021595389 555853218 /nfs/dbraw/zinc/85/32/18/555853218.db2.gz FHOAEZNDDAUKGM-UHFFFAOYSA-N 1 0 488.371 5.044 40 0 JKABRO CC(C)(C)c1ccc(OC(C)(C)C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000021595870 555853888 /nfs/dbraw/zinc/85/38/88/555853888.db2.gz XVBHDMVEUSKMQW-UHFFFAOYSA-N 1 0 485.672 6.102 40 0 JKABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccccc1Cl ZINC000022073677 555870255 /nfs/dbraw/zinc/87/02/55/555870255.db2.gz UQLRYVGXUIKEIJ-AWYKWWOESA-N 1 0 474.472 7.276 40 0 JKABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022073691 555870287 /nfs/dbraw/zinc/87/02/87/555870287.db2.gz ZPYLTPIUOQAQNI-KMOWTAILSA-N 1 0 458.017 6.761 40 0 JKABRO Clc1ccc(COc2ccc(Br)cc2C[NH2+]C2C3CC4CC(C3)CC2C4)cc1 ZINC000022073800 555870300 /nfs/dbraw/zinc/87/03/00/555870300.db2.gz UZGOAIIJQPWLPP-UHFFFAOYSA-N 1 0 460.843 6.596 40 0 JKABRO Clc1ccc(COc2ccc(Br)cc2C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1 ZINC000022073798 555870359 /nfs/dbraw/zinc/87/03/59/555870359.db2.gz UGFPTPRBJVCTIS-UHFFFAOYSA-N 1 0 460.843 6.740 40 0 JKABRO CCOc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022073864 555870595 /nfs/dbraw/zinc/87/05/95/555870595.db2.gz AQHIKFWSCQFPAB-UHFFFAOYSA-N 1 0 460.445 6.885 40 0 JKABRO CCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000022074073 555870644 /nfs/dbraw/zinc/87/06/44/555870644.db2.gz VHYAMDXMVMGNCB-UHFFFAOYSA-N 1 0 461.227 6.623 40 0 JKABRO CCOc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022074157 555871030 /nfs/dbraw/zinc/87/10/30/555871030.db2.gz KMAFQZYFVXMJAK-KRWDZBQOSA-N 1 0 474.826 6.931 40 0 JKABRO CCOc1cc(C[NH2+]CCCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022074098 555871066 /nfs/dbraw/zinc/87/10/66/555871066.db2.gz HTYNAEAKCRGZOM-UHFFFAOYSA-N 1 0 487.855 5.436 40 0 JKABRO CCOc1cc(CNCC[NH+](CC)CC)cc(Br)c1OCc1ccccc1Cl ZINC000022075501 555871132 /nfs/dbraw/zinc/87/11/32/555871132.db2.gz GGORBCTZMVQFQA-UHFFFAOYSA-N 1 0 469.851 5.512 40 0 JKABRO COc1cc(C[NH2+]C(C)(C)CC(C)(C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022076285 555871221 /nfs/dbraw/zinc/87/12/21/555871221.db2.gz FNNFFGPSUHRSSP-UHFFFAOYSA-N 1 0 458.857 7.539 40 0 JKABRO CCOc1cc(C[NH2+]C(C)(C)CC(C)(C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022076283 555871278 /nfs/dbraw/zinc/87/12/78/555871278.db2.gz JPUZHGWVBYRHPA-UHFFFAOYSA-N 1 0 472.884 7.929 40 0 JKABRO CCOc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCc1ccccc1Cl ZINC000022076308 555871285 /nfs/dbraw/zinc/87/12/85/555871285.db2.gz QHHXGWIPBCAIBN-UHFFFAOYSA-N 1 0 480.874 7.283 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1 ZINC000022076745 555871535 /nfs/dbraw/zinc/87/15/35/555871535.db2.gz SAKOPLVQFTVYHG-UHFFFAOYSA-N 1 0 456.380 5.725 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(C)cc2)cc(Br)c1OCc1ccccc1F ZINC000022076715 555871552 /nfs/dbraw/zinc/87/15/52/555871552.db2.gz IAFRHHXRWUVGBE-UHFFFAOYSA-N 1 0 458.371 6.164 40 0 JKABRO CCOc1cc(C[NH2+]Cc2ccc(OC)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022076775 555871591 /nfs/dbraw/zinc/87/15/91/555871591.db2.gz COYWXMHREXWWEQ-UHFFFAOYSA-N 1 0 480.819 6.923 40 0 JKABRO COc1ccc(C[NH2+]Cc2cc(Br)c(OCc3ccccc3F)c(OC)c2)cc1 ZINC000022076769 555871646 /nfs/dbraw/zinc/87/16/46/555871646.db2.gz VKFZEPKHPQKLIM-UHFFFAOYSA-N 1 0 460.343 5.474 40 0 JKABRO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Br)c1OCc1cccnc1 ZINC000022107396 555874390 /nfs/dbraw/zinc/87/43/90/555874390.db2.gz IAQLEYFTOQVKRU-UHFFFAOYSA-N 1 0 466.379 5.245 40 0 JKABRO Clc1ccc(COc2ccc(Cl)cc2C[NH2+]CCSc2nnnn2-c2ccccc2)cc1 ZINC000022107971 555875027 /nfs/dbraw/zinc/87/50/27/555875027.db2.gz OASWMBYNMPBUCX-UHFFFAOYSA-N 1 0 486.428 5.430 40 0 JKABRO Fc1ccc(COc2ccc3ccccc3c2C[NH2+]CCSc2nnnn2-c2ccccc2)cc1 ZINC000022108009 555875046 /nfs/dbraw/zinc/87/50/46/555875046.db2.gz HWEXFVLAQYUZKZ-UHFFFAOYSA-N 1 0 485.588 5.416 40 0 JKABRO Clc1ccc(OCc2ccccc2Cl)c(C[NH2+]CCSc2nnnn2-c2ccccc2)c1 ZINC000022107977 555875050 /nfs/dbraw/zinc/87/50/50/555875050.db2.gz LTWQNJLQYNEEIX-UHFFFAOYSA-N 1 0 486.428 5.430 40 0 JKABRO Cn1nnnc1SCCC[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000022109196 555876222 /nfs/dbraw/zinc/87/62/22/555876222.db2.gz YOMZISRORKNQHJ-UHFFFAOYSA-N 1 0 488.444 5.521 40 0 JKABRO Cc1cc2c(cc1Br)C(=O)[C@](C[N@H+]1CCC[C@@H](C)C1)(Sc1ccccc1)CO2 ZINC000015229082 555888334 /nfs/dbraw/zinc/88/83/34/555888334.db2.gz BJMSWBIHQDIOAG-WAIKUNEKSA-N 1 0 460.437 5.596 40 0 JKABRO FC(F)(F)c1cccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2ccc2ccccc23)c1 ZINC000015230854 555889437 /nfs/dbraw/zinc/88/94/37/555889437.db2.gz GTKSRCMKVHONKW-UHFFFAOYSA-N 1 0 468.296 6.818 40 0 JKABRO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCCCC2)cc1OC ZINC000015441134 555909025 /nfs/dbraw/zinc/90/90/25/555909025.db2.gz MHVXKWVCWUBOTN-VWLOTQADSA-N 1 0 464.631 6.210 40 0 JKABRO CCOC(=O)C1CC[NH+]([C@@H](c2cccs2)c2c(C)c(C)sc2NC(=O)c2ccccc2)CC1 ZINC000015441212 555909135 /nfs/dbraw/zinc/90/91/35/555909135.db2.gz NKWGKYCEXIGJEH-QHCPKHFHSA-N 1 0 482.671 6.043 40 0 JKABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000022710193 555945745 /nfs/dbraw/zinc/94/57/45/555945745.db2.gz UCZNZRAEPVHRJO-UHFFFAOYSA-N 1 0 474.413 5.976 40 0 JKABRO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1C[C@H]2CCC[C@@H](C1)[N@H+]2Cc1cccs1 ZINC000012494918 555990150 /nfs/dbraw/zinc/99/01/50/555990150.db2.gz JTNNRDXPPTXNJB-MQVJKMGUSA-N 1 0 457.949 6.128 40 0 JKABRO CC[NH+]1CCN([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023292190 556038249 /nfs/dbraw/zinc/03/82/49/556038249.db2.gz ABCWPAYXMRAIMG-XMMPIXPASA-N 1 0 468.066 5.998 40 0 JKABRO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)[NH2+][C@H](C)C13CC4CC(CC(C4)C1)C3)C[C@@H](C)CC2 ZINC000012566332 556064104 /nfs/dbraw/zinc/06/41/04/556064104.db2.gz JFEMLVUKXMCDEG-LRCXDDEKSA-N 1 0 472.695 5.571 40 0 JKABRO CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@@H]1CCC[N@H+]1CC ZINC000012635452 556094369 /nfs/dbraw/zinc/09/43/69/556094369.db2.gz HLKBPVHAUAPMQP-QHCPKHFHSA-N 1 0 462.663 5.082 40 0 JKABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000012706628 556103838 /nfs/dbraw/zinc/10/38/38/556103838.db2.gz QJLOAAXNRZWJLN-UHFFFAOYSA-N 1 0 469.029 5.510 40 0 JKABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCC[N@@H+]3CC)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000012708921 556104114 /nfs/dbraw/zinc/10/41/14/556104114.db2.gz BMJVYXRJURWRDL-JOCHJYFZSA-N 1 0 483.012 5.099 40 0 JKABRO Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N(CCC[NH+](C)C)c1nc(-c2ccccc2)cs1 ZINC000012711665 556104520 /nfs/dbraw/zinc/10/45/20/556104520.db2.gz DDOBSRINWFTULH-UHFFFAOYSA-N 1 0 480.037 5.556 40 0 JKABRO COc1ccc([C@@H]2[C@H](c3ccccc3)[NH2+][C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000016216494 556129838 /nfs/dbraw/zinc/12/98/38/556129838.db2.gz CJXWPNYKOJPDKE-WKNISULPSA-N 1 0 479.623 7.831 40 0 JKABRO Cc1ccc(S[C@]2(C[N@H+]3CCC[C@H](C)C3)COc3cc(C)c(Br)cc3C2=O)cc1 ZINC000016310872 556134354 /nfs/dbraw/zinc/13/43/54/556134354.db2.gz OKVDLFGJKAENGO-BXKMTCNYSA-N 1 0 474.464 5.904 40 0 JKABRO Clc1ccc([C@H]2[C@@H](c3ccccc3)[NH2+][C@@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000016478153 556139976 /nfs/dbraw/zinc/13/99/76/556139976.db2.gz RWHGNXSPUOHXDW-DSPMFFIESA-N 1 0 484.042 8.476 40 0 JKABRO C[C@@H]([NH2+]Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21)C12CC3CC(CC(C3)C1)C2 ZINC000016576099 556144883 /nfs/dbraw/zinc/14/48/83/556144883.db2.gz VAZGFFYCMXRIAG-UERHPDGWSA-N 1 0 460.061 7.767 40 0 JKABRO C[C@@H]([NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000016576137 556144898 /nfs/dbraw/zinc/14/48/98/556144898.db2.gz IFYMWEIRRRAJNT-GWKODMSMSA-N 1 0 488.897 7.376 40 0 JKABRO C[C@@H]([NH2+]Cc1cc(Br)ccc1OCc1ccccc1F)C12CC3CC(CC(C3)C1)C2 ZINC000016576155 556145230 /nfs/dbraw/zinc/14/52/30/556145230.db2.gz MBAJSHPIROISNK-ZFGQVMFLSA-N 1 0 472.442 6.862 40 0 JKABRO CC[C@@H](CO)[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000016611368 556148066 /nfs/dbraw/zinc/14/80/66/556148066.db2.gz SYTDALKTWJBBFW-HNNXBMFYSA-N 1 0 463.199 5.204 40 0 JKABRO CCOc1c(Br)cc(Br)cc1C[NH2+][C@@H](C)C12CC3CC(CC(C3)C1)C2 ZINC000016688060 556151769 /nfs/dbraw/zinc/15/17/69/556151769.db2.gz UDVVOFRFLNEWHL-JHMRYYBSSA-N 1 0 471.277 6.305 40 0 JKABRO CCOc1cc(C[NH2+]Cc2cccnc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688589 556152060 /nfs/dbraw/zinc/15/20/60/556152060.db2.gz DSFKEEWDJKAAAZ-UHFFFAOYSA-N 1 0 451.781 6.309 40 0 JKABRO O=C1c2c(c3ccccc3nc2/C=C/c2ccc(Cl)c(Cl)c2)C(=O)N1CC[NH+]1CCCCC1 ZINC000016929965 556180674 /nfs/dbraw/zinc/18/06/74/556180674.db2.gz FMEXYMLLUKMJGC-PKNBQFBNSA-N 1 0 480.395 5.794 40 0 JKABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](CC)c3nnnn3Cc3ccccc3)C3CCCCC3)cc2c1 ZINC000013063691 556260780 /nfs/dbraw/zinc/26/07/80/556260780.db2.gz VUZPUDQKEKRHDK-HHHXNRCGSA-N 1 0 484.648 5.411 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064578 556262232 /nfs/dbraw/zinc/26/22/32/556262232.db2.gz HDEMIZDQEKEBLD-DEOSSOPVSA-N 1 0 464.658 5.563 40 0 JKABRO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064553 556262427 /nfs/dbraw/zinc/26/24/27/556262427.db2.gz RIMQFUVWNWWTGJ-HSZRJFAPSA-N 1 0 450.631 5.172 40 0 JKABRO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064594 556262480 /nfs/dbraw/zinc/26/24/80/556262480.db2.gz DONVLAFTYGMZPC-VWLOTQADSA-N 1 0 462.642 5.533 40 0 JKABRO CC(C)(C)c1ccc(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000026781388 556262582 /nfs/dbraw/zinc/26/25/82/556262582.db2.gz DCBVFTIQCDHYAZ-MHZLTWQESA-N 1 0 458.646 5.131 40 0 JKABRO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064822 556262846 /nfs/dbraw/zinc/26/28/46/556262846.db2.gz RUMMCLAKNTYTIL-RUZDIDTESA-N 1 0 462.642 5.533 40 0 JKABRO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065050 556263194 /nfs/dbraw/zinc/26/31/94/556263194.db2.gz YODHOQPRVWSUNX-RUZDIDTESA-N 1 0 476.669 5.923 40 0 JKABRO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065025 556263282 /nfs/dbraw/zinc/26/32/82/556263282.db2.gz WUEJJMHSDSEREO-QHCPKHFHSA-N 1 0 464.658 5.563 40 0 JKABRO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065148 556263667 /nfs/dbraw/zinc/26/36/67/556263667.db2.gz ZBSGJXBWUDWMBS-HHHXNRCGSA-N 1 0 498.675 5.660 40 0 JKABRO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065149 556263693 /nfs/dbraw/zinc/26/36/93/556263693.db2.gz ZBSGJXBWUDWMBS-MHZLTWQESA-N 1 0 498.675 5.660 40 0 JKABRO CCOc1ccccc1CN(C(=O)c1cc2sccc2n1C)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000013083084 556278796 /nfs/dbraw/zinc/27/87/96/556278796.db2.gz DQDVHARIVGWFRZ-UHFFFAOYSA-N 1 0 453.652 5.590 40 0 JKABRO O=C([C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000028220656 556325580 /nfs/dbraw/zinc/32/55/80/556325580.db2.gz MDJLKVNWJIANTI-HHHXNRCGSA-N 1 0 488.075 5.486 40 0 JKABRO Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc(OCC(C)C)cc3)on2)[NH+]2CCCCCC2)cc1 ZINC000028296143 556330535 /nfs/dbraw/zinc/33/05/35/556330535.db2.gz DDDZWVOTFFZDSK-MHZLTWQESA-N 1 0 475.633 6.032 40 0 JKABRO CC[NH+](CC)[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(Cl)cc1 ZINC000028296099 556330565 /nfs/dbraw/zinc/33/05/65/556330565.db2.gz SZLRKEHFVMUPHA-FQEVSTJZSA-N 1 0 476.802 5.570 40 0 JKABRO CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3)[NH+]3CCC(C)CC3)no2)cc1 ZINC000028296127 556330604 /nfs/dbraw/zinc/33/06/04/556330604.db2.gz XUBBHOXBIZHMBW-AREMUKBSSA-N 1 0 461.606 5.579 40 0 JKABRO CC[NH+](CC)CCN(C)C[C@H](c1ccccc1)N(C)C(=O)C(c1ccccc1)c1ccccc1 ZINC000019361561 556345451 /nfs/dbraw/zinc/34/54/51/556345451.db2.gz RHCISBUYYSVZOY-MUUNZHRXSA-N 1 0 457.662 5.292 40 0 JKABRO O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]([C@@H](c1ccccc1)[NH+]1CCCCC1)N1CCCCC1 ZINC000019366130 556345811 /nfs/dbraw/zinc/34/58/11/556345811.db2.gz SXPCWCDTYMFJNW-LOYHVIPDSA-N 1 0 468.641 6.743 40 0 JKABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@H](C)C4)cc3)cc2)cc1C ZINC000030758417 556374179 /nfs/dbraw/zinc/37/41/79/556374179.db2.gz PYNAKHMSGKNSBJ-FQEVSTJZSA-N 1 0 491.657 5.588 40 0 JKABRO Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCC(C)CC4)cc3)cc2)c1 ZINC000030872686 556385705 /nfs/dbraw/zinc/38/57/05/556385705.db2.gz DMAUJLGFJZXYCJ-UHFFFAOYSA-N 1 0 491.657 5.588 40 0 JKABRO c1ccc(C2=C[NH+]=C(c3ccccc3)[C@H](c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1 ZINC000031740092 556402694 /nfs/dbraw/zinc/40/26/94/556402694.db2.gz BMHHJGYDAZHKQN-PGUFJCEWSA-N 1 0 473.619 8.925 40 0 JKABRO COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ccc(NC(C)=O)cc4)C=C3C)nc2c1 ZINC000077262153 560046723 /nfs/dbraw/zinc/04/67/23/560046723.db2.gz XKWKWUHCEVMLHO-FXSPECFOSA-N 1 0 474.649 5.717 40 0 biogenic,in-vitro JKABRO Cc1cccc2c1nc1n2[C@@H](C[NH+](Cc2c[nH]c3ccccc23)Cc2c[nH]c3ccccc23)COC1 ZINC000096112412 560060650 /nfs/dbraw/zinc/06/06/50/560060650.db2.gz RNYPJVAFCUSRIS-QHCPKHFHSA-N 1 0 475.596 6.081 40 0 biogenic,in-vitro JKABRO COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]CC4CCCCC4)C=C3C)nc2c1 ZINC000072320999 560077668 /nfs/dbraw/zinc/07/76/68/560077668.db2.gz WTHRFXRJGZMTIF-HJOGWXRNSA-N 1 0 451.655 5.917 40 0 biogenic,in-vitro JKABRO CC1=C[C@@H](C[NH+]2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000035442755 560079595 /nfs/dbraw/zinc/07/95/95/560079595.db2.gz IATUBIXXDFFYQO-LSQMVHIFSA-N 1 0 489.639 5.490 40 0 biogenic,in-vitro JKABRO CC1=C[C@@H](C[NH2+]Cc2ccc(Cl)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 ZINC000035442722 560079602 /nfs/dbraw/zinc/07/96/02/560079602.db2.gz GHNOWFURIHORAX-ONTIZHBOSA-N 1 0 454.018 5.310 40 0 biogenic,in-vitro JKABRO COc1ccc(C[NH2+][C@@H]2C=C[C@@H](c3c(C)nn(-c4cccc(Br)c4)c3C)C2)cc1 ZINC000008624122 560210020 /nfs/dbraw/zinc/21/00/20/560210020.db2.gz AQBGSUBVFNNOQT-TZIWHRDSSA-N 1 0 452.396 5.462 40 0 biogenic,in-vitro JKABRO CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4[N@H+](C)[C@@H](Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000008615755 569592269 /nfs/dbraw/zinc/59/22/69/569592269.db2.gz FBNPCQXAZFRQOI-SEYRHSLDSA-N 1 0 477.821 9.013 40 0 JKABRO CCCC[NH+](CCCC)CC[C@@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1 ZINC000008649022 569592523 /nfs/dbraw/zinc/59/25/23/569592523.db2.gz REEVLVPXJOXROP-OAQYLSRUSA-N 1 0 476.505 7.112 40 0 JKABRO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(Cl)cc1Cl ZINC000059559128 569606821 /nfs/dbraw/zinc/60/68/21/569606821.db2.gz GGGDXSLKODIOJO-UHFFFAOYSA-N 1 0 499.467 5.442 40 0 JKABRO COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000059559278 569606898 /nfs/dbraw/zinc/60/68/98/569606898.db2.gz MYHZHSNMQOOQBU-KPKJPENVSA-N 1 0 496.438 5.976 40 0 JKABRO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C=C12 ZINC000063896873 569616046 /nfs/dbraw/zinc/61/60/46/569616046.db2.gz VLZRPLWEPPNQPC-LVTKTANJSA-N 1 0 462.556 5.142 40 0 JKABRO Fc1ccc(COc2ccc(C(=S)N3CCN(Cc4ccccc4)CC3)cc2Br)cc1 ZINC000033689721 569630825 /nfs/dbraw/zinc/63/08/25/569630825.db2.gz PIBCSSTVOBNWLQ-UHFFFAOYSA-N 1 0 499.449 5.661 40 0 JKABRO C[NH+]1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 ZINC000033741424 569633124 /nfs/dbraw/zinc/63/31/24/569633124.db2.gz SSLOORWMLFWPAL-DHZHZOJOSA-N 1 0 456.373 5.657 40 0 JKABRO CC[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)[N@H+](C)Cc1ccccc1 ZINC000065734599 569676494 /nfs/dbraw/zinc/67/64/94/569676494.db2.gz FTABTAJMFUXTFE-MUUNZHRXSA-N 1 0 463.574 5.307 40 0 in-vitro JKABRO COc1ccc([C@@H]2[C@@H](c3ccccc3)[NH2+][C@H](c3ccccc3)C23c2ccccc2-c2ccccc23)cc1 ZINC000035188537 569677741 /nfs/dbraw/zinc/67/77/41/569677741.db2.gz CJXWPNYKOJPDKE-CKOYEXALSA-N 1 0 479.623 7.831 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 ZINC000035316488 569680554 /nfs/dbraw/zinc/68/05/54/569680554.db2.gz XNSULRDAZVJFJG-BJRCIYAESA-N 1 0 496.482 6.991 40 0 JKABRO CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000084460251 569709229 /nfs/dbraw/zinc/70/92/29/569709229.db2.gz JORKNXLKZARUNW-MHZLTWQESA-N 1 0 478.600 5.025 40 0 JKABRO O=C(Cc1ccc(Cl)cc1)N1CCC[C@@]2(CCC[N@H+]2Cc2ccc(C(F)(F)F)cc2)C1 ZINC000096214556 569738406 /nfs/dbraw/zinc/73/84/06/569738406.db2.gz ZGFOREFLMWPLRC-HSZRJFAPSA-N 1 0 450.932 5.559 40 0 JKABRO O=C1NCN(c2ccccc2)C12CC[NH+](CCC[C@@H](c1ccc(F)cc1)c1cccc(F)c1)CC2 ZINC000098175564 569750755 /nfs/dbraw/zinc/75/07/55/569750755.db2.gz BTPXEUAZNBZLSG-MHZLTWQESA-N 1 0 475.583 5.305 40 0 JKABRO O=C1[C@@H]2[C@@H](Cc3ccccc3)[NH2+][C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000100210941 569755505 /nfs/dbraw/zinc/75/55/05/569755505.db2.gz JZNSHSOKIWJMSS-LUKWVAJMSA-N 1 0 451.353 5.055 40 0 JKABRO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccc(C(F)(F)F)c2)[NH+]2C[C@@H](C)C[C@H](C)C2)c1C ZINC000036405667 569775438 /nfs/dbraw/zinc/77/54/38/569775438.db2.gz YIYHGBBJAPVMAK-PBPSECFOSA-N 1 0 490.591 7.296 40 0 JKABRO COc1cc(C[NH2+]CCc2ccccc2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 ZINC000036612664 569777925 /nfs/dbraw/zinc/77/79/25/569777925.db2.gz FQQHITFKLQHHNZ-UHFFFAOYSA-N 1 0 483.406 5.116 40 0 JKABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000038831348 569808573 /nfs/dbraw/zinc/80/85/73/569808573.db2.gz JOSTVMWTJQHQCZ-UHFFFAOYSA-N 1 0 474.476 5.508 40 0 JKABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 ZINC000038831357 569808653 /nfs/dbraw/zinc/80/86/53/569808653.db2.gz AYROCIYAAKTLOS-UHFFFAOYSA-N 1 0 460.449 5.118 40 0 JKABRO O=C([C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2Cl)C1)N(Cc1ccccc1)Cc1ccccc1 ZINC000038833086 569808752 /nfs/dbraw/zinc/80/87/52/569808752.db2.gz QPGJOYLWAAGLFD-XMMPIXPASA-N 1 0 467.440 6.434 40 0 JKABRO CC1CC[NH+](Cc2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)CC1 ZINC000038858061 569809010 /nfs/dbraw/zinc/80/90/10/569809010.db2.gz LFKZPBDAHWJNKY-UHFFFAOYSA-N 1 0 467.657 5.466 40 0 JKABRO O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000039742285 569811126 /nfs/dbraw/zinc/81/11/26/569811126.db2.gz FSBFFVYXOPEXGZ-UHFFFAOYSA-N 1 0 450.529 5.072 40 0 JKABRO Cc1cc(CSc2ccccc2)ccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039747834 569811276 /nfs/dbraw/zinc/81/12/76/569811276.db2.gz FEBPKCHKKRKBPX-UHFFFAOYSA-N 1 0 465.062 6.791 40 0 JKABRO Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4cccc(Cl)c4)CC3)cc2)c1 ZINC000039754234 569811357 /nfs/dbraw/zinc/81/13/57/569811357.db2.gz LFWZORUMOCCEBR-UHFFFAOYSA-N 1 0 498.048 5.300 40 0 JKABRO Cc1ccccc1C[NH+]1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000039757598 569811467 /nfs/dbraw/zinc/81/14/67/569811467.db2.gz RPWYNZFBMHMLMM-UHFFFAOYSA-N 1 0 467.657 5.141 40 0 JKABRO O=C(NCCSCc1ccc(Cl)cc1Cl)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039756168 569811485 /nfs/dbraw/zinc/81/14/85/569811485.db2.gz PYUUBCVDYBWJDV-UHFFFAOYSA-N 1 0 471.881 5.908 40 0 JKABRO O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039757444 569811527 /nfs/dbraw/zinc/81/15/27/569811527.db2.gz AUKLQKVFWMHUBW-UHFFFAOYSA-N 1 0 461.993 5.121 40 0 JKABRO Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4C)CC3)cc2)c1 ZINC000039772623 569811956 /nfs/dbraw/zinc/81/19/56/569811956.db2.gz ADZSAECGTTWVFV-UHFFFAOYSA-N 1 0 491.657 5.263 40 0 JKABRO O[C@H](COCC(c1ccccc1)c1ccccc1)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000040373118 569824228 /nfs/dbraw/zinc/82/42/28/569824228.db2.gz IKIGGXWMIKZOCR-SANMLTNESA-N 1 0 484.562 5.037 40 0 JKABRO CO[C@@H]1CCC[C@@H](C(=O)N[C@@H]2CC3(CC[NH2+]CC3)c3c2cccc3-c2ccc(OC(C)C)cc2)C1 ZINC000107282323 569856382 /nfs/dbraw/zinc/85/63/82/569856382.db2.gz WKQBDSYOYHFMAK-LSCGWGKXSA-N 1 0 476.661 5.528 40 0 JKABRO CO[C@@H]1CCC[C@H](C(=O)N[C@@H]2CC3(CC[NH2+]CC3)c3c2cccc3-c2ccc(OC(C)C)cc2)C1 ZINC000107282321 569856404 /nfs/dbraw/zinc/85/64/04/569856404.db2.gz WKQBDSYOYHFMAK-CAKYRVLISA-N 1 0 476.661 5.528 40 0 JKABRO Clc1ccc([NH+]=C(NCc2ccc(Br)cc2)C(c2ccccc2)c2ccccc2)cc1 ZINC000107680345 569856985 /nfs/dbraw/zinc/85/69/85/569856985.db2.gz SMADKLPEWMYYTO-UHFFFAOYSA-N 1 0 489.844 7.721 40 0 JKABRO CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)C[NH2+]6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000118913828 569862932 /nfs/dbraw/zinc/86/29/32/569862932.db2.gz MCQNPWNREVNWDQ-FOSYGCPLSA-N 1 0 455.683 5.858 40 0 in-vitro JKABRO CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC[NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918149 569863310 /nfs/dbraw/zinc/86/33/10/569863310.db2.gz CYXPZJSOSYXEMC-SSBJBUNYSA-N 1 0 455.683 5.942 40 0 JKABRO COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](SC(N)=[NH2+])CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000118922878 569863662 /nfs/dbraw/zinc/86/36/62/569863662.db2.gz HKESCCITJNJFMQ-ASVMCUEQSA-N 1 0 464.716 5.201 40 0 JKABRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([n+]5cccc6ccccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118926259 569863770 /nfs/dbraw/zinc/86/37/70/569863770.db2.gz ZYKOTEKOORQIEQ-ZOJFKXTHSA-N 1 0 498.819 9.710 40 0 JKABRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([n+]5cccc6ccccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118926262 569863782 /nfs/dbraw/zinc/86/37/82/569863782.db2.gz ZYKOTEKOORQIEQ-CEORXFEYSA-N 1 0 498.819 9.710 40 0 JKABRO CC[C@H](C(C)C)[C@H]1[NH2+][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 569863803 /nfs/dbraw/zinc/86/38/03/569863803.db2.gz BXMZOUIVFSMSKZ-PJBPATGRSA-N 1 0 469.754 7.156 40 0 JKABRO Cc1cc[n+]([C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1 ZINC000118931772 569864001 /nfs/dbraw/zinc/86/40/01/569864001.db2.gz ZGJWGFCDWABXLV-SDUOWDSOSA-N 1 0 462.786 8.865 40 0 JKABRO Cc1coc2cc3oc(=O)c(CC(=O)N4CCCC5=C[C@H]6C[C@H](C[N@@H+]7CCCC[C@H]67)[C@@H]54)c(C)c3cc12 ZINC000208217262 569875016 /nfs/dbraw/zinc/87/50/16/569875016.db2.gz JRHBIKSORIXVFK-IHOVNLRLSA-N 1 0 486.612 5.120 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl ZINC000223217898 569903856 /nfs/dbraw/zinc/90/38/56/569903856.db2.gz AZLNPUAGDVJIIA-YADHBBJMSA-N 1 0 474.461 5.103 40 0 JKABRO C[C@@H](NC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)CCC2 ZINC000223231684 569904313 /nfs/dbraw/zinc/90/43/13/569904313.db2.gz OOOGWNYHUCRRCU-HSZRJFAPSA-N 1 0 452.642 6.121 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000223241131 569904595 /nfs/dbraw/zinc/90/45/95/569904595.db2.gz BJCYADAYLONDLE-FCHUYYIVSA-N 1 0 473.067 5.403 40 0 JKABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000223241004 569904622 /nfs/dbraw/zinc/90/46/22/569904622.db2.gz BJCYADAYLONDLE-VXKWHMMOSA-N 1 0 473.067 5.403 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000223285185 569906113 /nfs/dbraw/zinc/90/61/13/569906113.db2.gz URNYESCIVCZACY-RTWAWAEBSA-N 1 0 461.418 5.183 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000223285295 569906121 /nfs/dbraw/zinc/90/61/21/569906121.db2.gz URNYESCIVCZACY-NHCUHLMSSA-N 1 0 461.418 5.183 40 0 JKABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000223285809 569906216 /nfs/dbraw/zinc/90/62/16/569906216.db2.gz XWGXTEUUKOQGES-NHCUHLMSSA-N 1 0 461.418 5.183 40 0 JKABRO CC[NH+](CC)[C@@H](CNC(=O)c1cc(-c2ccc(OCC(C)C)cc2)on1)c1ccc(Cl)cc1 ZINC000223809904 569924057 /nfs/dbraw/zinc/92/40/57/569924057.db2.gz QMZMUZGMWYLKSB-DEOSSOPVSA-N 1 0 470.013 5.843 40 0 JKABRO Cc1cccc(OCCNC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)c1C ZINC000223951700 569928224 /nfs/dbraw/zinc/92/82/24/569928224.db2.gz FLYCTBLEYIRRSO-UHFFFAOYSA-N 1 0 456.630 5.567 40 0 JKABRO CC(C)CSc1nnc(NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)s1 ZINC000224043883 569931631 /nfs/dbraw/zinc/93/16/31/569931631.db2.gz AOGUOURMGPUTKY-UHFFFAOYSA-N 1 0 480.703 5.993 40 0 JKABRO Cc1ccc(OCCNC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1Cl ZINC000224172287 569935265 /nfs/dbraw/zinc/93/52/65/569935265.db2.gz FNNDTYMSPWDRSQ-UHFFFAOYSA-N 1 0 477.048 5.912 40 0 JKABRO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(Br)cc1 ZINC000224487242 569945996 /nfs/dbraw/zinc/94/59/96/569945996.db2.gz KSICQGOIGYKOSX-FGZHOGPDSA-N 1 0 476.403 5.207 40 0 JKABRO CC(C)c1ccc(OCC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)c(Br)c1 ZINC000224675082 569953222 /nfs/dbraw/zinc/95/32/22/569953222.db2.gz SMVTYWCEDWJSSH-UHFFFAOYSA-N 1 0 459.428 5.254 40 0 JKABRO CC(C)(C)c1ccc(OCC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)c(Br)c1 ZINC000224675149 569953225 /nfs/dbraw/zinc/95/32/25/569953225.db2.gz LPTMRWCWFUDXLB-UHFFFAOYSA-N 1 0 473.455 5.428 40 0 JKABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl ZINC000224681549 569953490 /nfs/dbraw/zinc/95/34/90/569953490.db2.gz SZYQLLQGWFCIHD-UHFFFAOYSA-N 1 0 498.048 5.057 40 0 JKABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl ZINC000224836017 569959679 /nfs/dbraw/zinc/95/96/79/569959679.db2.gz ZBTZLSNTTHKFFO-UHFFFAOYSA-N 1 0 498.048 5.057 40 0 JKABRO Cc1ccc(-c2nnc(NC(=O)c3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)cc3)s2)cc1 ZINC000224908377 569962918 /nfs/dbraw/zinc/96/29/18/569962918.db2.gz LAPBLJIJXMWCAG-UHFFFAOYSA-N 1 0 482.653 6.221 40 0 JKABRO Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)ccc1Br ZINC000224921744 569963451 /nfs/dbraw/zinc/96/34/51/569963451.db2.gz DKVWMGLZEXSQOZ-DHIUTWEWSA-N 1 0 490.430 5.515 40 0 JKABRO COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1Cl ZINC000224951328 569964608 /nfs/dbraw/zinc/96/46/08/569964608.db2.gz ODMUDMWSEIGFSU-DHIUTWEWSA-N 1 0 461.978 5.106 40 0 JKABRO Cn1c2ccc(NC(=O)c3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)cc3)cc2sc1=O ZINC000225058515 569972503 /nfs/dbraw/zinc/97/25/03/569972503.db2.gz SRQLAVRSGMVZSS-UHFFFAOYSA-N 1 0 471.626 5.307 40 0 JKABRO Cc1ccc2[nH+]c(C)cc(NCCNC(=S)Nc3cccnc3Sc3ccc(Cl)cc3)c2c1 ZINC000225222630 569983546 /nfs/dbraw/zinc/98/35/46/569983546.db2.gz WLXBMLLZFWVWJP-UHFFFAOYSA-N 1 0 494.089 6.450 40 0 JKABRO CCOc1ccc(Nc2cc(C)nc(NC(=S)NCCNc3cc(C)[nH+]c4ccccc34)n2)cc1 ZINC000225226508 569983951 /nfs/dbraw/zinc/98/39/51/569983951.db2.gz ZGTBGOOGWKCJQF-UHFFFAOYSA-N 1 0 487.633 5.182 40 0 JKABRO CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000225337794 569991247 /nfs/dbraw/zinc/99/12/47/569991247.db2.gz XARMJHUAFGGWKW-JWQCQUIFSA-N 1 0 455.587 5.232 40 0 JKABRO S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(OC2CCCC2)cc1 ZINC000225363930 569993091 /nfs/dbraw/zinc/99/30/91/569993091.db2.gz QAEGTXUAISOHKX-SVBPBHIXSA-N 1 0 481.625 5.766 40 0 JKABRO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CCCC3)cc2)C1 ZINC000225529237 570002911 /nfs/dbraw/zinc/00/29/11/570002911.db2.gz GVUIINPMYZNSIM-PMACEKPBSA-N 1 0 489.487 6.801 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4C[C@@H](C)C[C@H](C)C4)cc3)CCCC2)cc1 ZINC000225531709 570003057 /nfs/dbraw/zinc/00/30/57/570003057.db2.gz IVPITHKKJCVEOV-VXKWHMMOSA-N 1 0 450.623 5.502 40 0 JKABRO C[C@@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C1 ZINC000225550837 570004979 /nfs/dbraw/zinc/00/49/79/570004979.db2.gz AMRDKWHOTKYQTM-OAQYLSRUSA-N 1 0 455.042 6.291 40 0 JKABRO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C1 ZINC000225551049 570005012 /nfs/dbraw/zinc/00/50/12/570005012.db2.gz WAXIWDLCDHFVRV-VXKWHMMOSA-N 1 0 469.069 6.537 40 0 JKABRO O=C(Nc1ccc(OCCC[NH+]2CCCCCC2)cc1)C1(c2ccc(Cl)cc2)CCCCC1 ZINC000225551500 570005106 /nfs/dbraw/zinc/00/51/06/570005106.db2.gz XJDDVUCTLMAXKN-UHFFFAOYSA-N 1 0 469.069 6.826 40 0 JKABRO C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C1 ZINC000225551352 570005116 /nfs/dbraw/zinc/00/51/16/570005116.db2.gz ZUQHLWFFGATMPJ-JOCHJYFZSA-N 1 0 469.069 6.681 40 0 JKABRO C[C@@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)C1 ZINC000225553715 570005155 /nfs/dbraw/zinc/00/51/55/570005155.db2.gz HMCIOBHLWRCATR-OAQYLSRUSA-N 1 0 455.042 6.291 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1 ZINC000225553840 570005206 /nfs/dbraw/zinc/00/52/06/570005206.db2.gz JFGYRZPAIHGDCN-NRFANRHFSA-N 1 0 455.042 6.434 40 0 JKABRO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCCCC3)cc2)C1 ZINC000225553882 570005250 /nfs/dbraw/zinc/00/52/50/570005250.db2.gz NHTUEJMHOJUKMZ-FGZHOGPDSA-N 1 0 469.069 6.537 40 0 JKABRO Cc1cccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCC(C)CC4)cc3)CCOCC2)c1 ZINC000225567190 570006241 /nfs/dbraw/zinc/00/62/41/570006241.db2.gz AHOOBNITCULWDA-UHFFFAOYSA-N 1 0 450.623 5.183 40 0 JKABRO Cc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4C[C@@H](C)C[C@H](C)C4)cc3)CCOCC2)cc1 ZINC000225569156 570006493 /nfs/dbraw/zinc/00/64/93/570006493.db2.gz RCHOAKCNBQFKIK-GOTSBHOMSA-N 1 0 450.623 5.039 40 0 JKABRO Cc1ccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCCCCC4)cc3)CCOCC2)cc1 ZINC000225569509 570006494 /nfs/dbraw/zinc/00/64/94/570006494.db2.gz GNWXZQZOAUYDRU-UHFFFAOYSA-N 1 0 450.623 5.327 40 0 JKABRO C[C@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)C1 ZINC000225577183 570006956 /nfs/dbraw/zinc/00/69/56/570006956.db2.gz ZHGGVIYOBVYZAL-FQEVSTJZSA-N 1 0 457.014 5.138 40 0 JKABRO C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccccc4Cl)CCOCC3)cc2)C1 ZINC000225577713 570006970 /nfs/dbraw/zinc/00/69/70/570006970.db2.gz YGZYJFSMWQWBRV-OAQYLSRUSA-N 1 0 471.041 5.528 40 0 JKABRO C[C@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1 ZINC000225577840 570007005 /nfs/dbraw/zinc/00/70/05/570007005.db2.gz ZFCVJANVTVBFJJ-NRFANRHFSA-N 1 0 471.041 5.670 40 0 JKABRO O=C(Nc1ccc(OCC[NH+]2CCCCCC2)cc1)C1(c2ccccc2Cl)CCOCC1 ZINC000225577386 570007031 /nfs/dbraw/zinc/00/70/31/570007031.db2.gz DUJKQYRSGJYBTB-UHFFFAOYSA-N 1 0 457.014 5.282 40 0 JKABRO C[C@@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1 ZINC000225580388 570007195 /nfs/dbraw/zinc/00/71/95/570007195.db2.gz SITDYVPBGIQWAX-OAQYLSRUSA-N 1 0 471.041 5.670 40 0 JKABRO O=C(Nc1ccc(OCC[NH+]2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 ZINC000225582030 570007328 /nfs/dbraw/zinc/00/73/28/570007328.db2.gz WIJIBILJPKSGGS-UHFFFAOYSA-N 1 0 463.405 5.155 40 0 JKABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C1 ZINC000225730268 570018405 /nfs/dbraw/zinc/01/84/05/570018405.db2.gz FZQMESDUKQLBID-NHCUHLMSSA-N 1 0 465.707 5.870 40 0 JKABRO CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCC[NH+]2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000225742274 570019029 /nfs/dbraw/zinc/01/90/29/570019029.db2.gz JQZBNJNIIRVJNX-DNQXCXABSA-N 1 0 460.703 6.239 40 0 JKABRO Cc1ccc(C[NH+]2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)cc1 ZINC000408710403 570025260 /nfs/dbraw/zinc/02/52/60/570025260.db2.gz KGWQNDFQLLDGRU-UHFFFAOYSA-N 1 0 467.657 5.141 40 0 JKABRO Cc1ccc(CC(C(=O)Nc2ccc(OCC[NH+](C)C)nc2)(c2ccccc2)c2ccccc2)cc1 ZINC000225937806 570028729 /nfs/dbraw/zinc/02/87/29/570028729.db2.gz UCFHDNQCZHMBND-UHFFFAOYSA-N 1 0 479.624 5.498 40 0 JKABRO Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[nH]c(NCc3ccccc3Cl)n2)o1 ZINC000247883162 570070586 /nfs/dbraw/zinc/07/05/86/570070586.db2.gz CMSWLPNHBBEDRR-YADHBBJMSA-N 1 0 474.992 5.732 40 0 JKABRO COc1cccc(CNc2nc([C@@H]3C[N@H+](Cc4ccccc4)C[C@H]3c3ccc(C)o3)cc(=O)[nH]2)c1 ZINC000247955233 570071528 /nfs/dbraw/zinc/07/15/28/570071528.db2.gz ZVLBSDXVCASQTD-DNQXCXABSA-N 1 0 470.573 5.088 40 0 JKABRO C=C1[NH+]=C(SCc2c(C)cc(C)cc2C)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408986704 570092630 /nfs/dbraw/zinc/09/26/30/570092630.db2.gz DBGKIEDVXFSASJ-QFIPXVFZSA-N 1 0 487.463 6.145 40 0 JKABRO C=C1[NH+]=C(SCc2ccc(Cl)cc2)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408988657 570093242 /nfs/dbraw/zinc/09/32/42/570093242.db2.gz ISELMKRKBZSAAR-IBGZPJMESA-N 1 0 479.827 5.873 40 0 JKABRO Cc1cc2cc(C[N@@H+]([C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2cc1C ZINC000253500459 570102032 /nfs/dbraw/zinc/10/20/32/570102032.db2.gz PGSNHSLHVLPSHU-AOYPEHQESA-N 1 0 492.668 5.255 40 0 JKABRO COc1ccccc1-c1ccc(C[N@@H+]2C[C@@H](c3ccc(F)cc3)[C@]3(C2)CCCCC(=O)N3)cc1 ZINC000257200524 570107926 /nfs/dbraw/zinc/10/79/26/570107926.db2.gz ADRKHOBKQZCXII-LITSAYRRSA-N 1 0 458.577 5.530 40 0 JKABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2ccc(F)c(F)c2)C1 ZINC000257201046 570108084 /nfs/dbraw/zinc/10/80/84/570108084.db2.gz AFYYGMURKVPMFL-JWQCQUIFSA-N 1 0 486.946 5.002 40 0 JKABRO CCc1ccc([C@H]2C[N@H+](Cc3ccc(-c4ccccc4)cc3)[C@@H]3CCN(C(=O)COC)C[C@@H]32)cc1 ZINC000257203253 570108863 /nfs/dbraw/zinc/10/88/63/570108863.db2.gz APFWGZDFFPIHAQ-IDZRBWSNSA-N 1 0 468.641 5.379 40 0 JKABRO COc1ccc(-c2ccccc2)cc1C[N@@H+]1C[C@@H](c2ccc(F)c(F)c2)[C@]2(C1)CCCC(=O)N2 ZINC000257208407 570110401 /nfs/dbraw/zinc/11/04/01/570110401.db2.gz BMATZPYUACTDEQ-NEKDWFFYSA-N 1 0 462.540 5.279 40 0 JKABRO CC1(C(=O)N2CCC3(CO[C@H](Cc4cccc(F)c4)C3)CC2)CC[NH+](Cc2ccccc2)CC1 ZINC000257211230 570111414 /nfs/dbraw/zinc/11/14/14/570111414.db2.gz BYAGILNAJVTWMF-AREMUKBSSA-N 1 0 464.625 5.068 40 0 JKABRO CC1(C(=O)N2CCC3(CO[C@@H](Cc4cccc(F)c4)C3)CC2)CC[NH+](Cc2ccccc2)CC1 ZINC000257211231 570111459 /nfs/dbraw/zinc/11/14/59/570111459.db2.gz BYAGILNAJVTWMF-SANMLTNESA-N 1 0 464.625 5.068 40 0 JKABRO O[C@@H]1[C@H](NCc2ccccc2)CC[C@H]1[N@H+](CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1 ZINC000257211528 570111554 /nfs/dbraw/zinc/11/15/54/570111554.db2.gz BZFNBKYDEBWGFI-MPFGFTFXSA-N 1 0 457.593 5.033 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)Nc3ccccc3)[NH2+][C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000257215366 570112654 /nfs/dbraw/zinc/11/26/54/570112654.db2.gz CPTNWSYCQKRQHX-HJNYFJLDSA-N 1 0 456.512 5.482 40 0 JKABRO CC(C)Oc1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)[NH2+]2)c1 ZINC000257215888 570112896 /nfs/dbraw/zinc/11/28/96/570112896.db2.gz CSBDRMCUVRCBBJ-VJTSUQJLSA-N 1 0 481.040 5.904 40 0 JKABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000257218311 570113625 /nfs/dbraw/zinc/11/36/25/570113625.db2.gz DCPROADPEKCKNK-JWQCQUIFSA-N 1 0 485.411 5.378 40 0 JKABRO CCc1ccc([C@H]2C[N@H+](Cc3cccc(-c4ccccc4)c3)[C@@H]3CCN(C(=O)COC)C[C@@H]32)cc1 ZINC000257221096 570114487 /nfs/dbraw/zinc/11/44/87/570114487.db2.gz DNLURXDBAYHKND-IDZRBWSNSA-N 1 0 468.641 5.379 40 0 JKABRO COc1ccccc1-c1cccc(C[N@@H+]2C[C@@H](c3ccc(F)cc3)[C@]3(C2)CCCCC(=O)N3)c1 ZINC000257221612 570114618 /nfs/dbraw/zinc/11/46/18/570114618.db2.gz DPVPGSORUWPAPI-LITSAYRRSA-N 1 0 458.577 5.530 40 0 JKABRO C[NH+]1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)CC1 ZINC000257225427 570115734 /nfs/dbraw/zinc/11/57/34/570115734.db2.gz FGDSEUWQUSEGAD-XMMPIXPASA-N 1 0 459.609 5.110 40 0 JKABRO C[C@]12C[C@@H]3[NH2+][C@H]1CCCC[C@H]2N(C(=O)c1cc(-c2ccccc2F)no1)[C@H]3Cc1ccccc1 ZINC000257226813 570116152 /nfs/dbraw/zinc/11/61/52/570116152.db2.gz FMHBCYBBKAKVTR-BJZLELLRSA-N 1 0 459.565 5.227 40 0 JKABRO Cc1ccc(F)cc1C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257232069 570117696 /nfs/dbraw/zinc/11/76/96/570117696.db2.gz GJHSVYOCFUABBM-HHHXNRCGSA-N 1 0 489.031 5.006 40 0 JKABRO Cc1cncc(C[NH+]2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c1 ZINC000257233972 570118308 /nfs/dbraw/zinc/11/83/08/570118308.db2.gz GRODPBKTYYEGOX-UHFFFAOYSA-N 1 0 457.618 5.100 40 0 JKABRO C[N@H+](CCC(=O)N1CCC2(CC1)CO[C@@H]1c3cc(Cl)ccc3OC(C)(C)[C@H]1C2)Cc1cccnc1 ZINC000257234167 570118323 /nfs/dbraw/zinc/11/83/23/570118323.db2.gz GSLFLANJWHGINK-JYFHCDHNSA-N 1 0 498.067 5.115 40 0 JKABRO CC(=O)n1cc(C[N@H+]2CC[C@H](c3c4ccccc4sc3C(=O)NC(C)C)C2)c2ccccc21 ZINC000257234649 570118465 /nfs/dbraw/zinc/11/84/65/570118465.db2.gz GUNINICQUYGEAX-IBGZPJMESA-N 1 0 459.615 5.644 40 0 JKABRO COc1ccccc1-c1ccccc1C[N@H+]1C[C@@H](c2ccccc2OC)[C@]2(C1)CCCCC(=O)N2 ZINC000257236201 570119024 /nfs/dbraw/zinc/11/90/24/570119024.db2.gz HBENDHUTQASJCH-FREGXXQWSA-N 1 0 470.613 5.399 40 0 JKABRO Cc1nc2ccc(Cl)cn2c1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[NH2+][C@@H]2Cc1ccccc1 ZINC000257238522 570119766 /nfs/dbraw/zinc/11/97/66/570119766.db2.gz HLKRHIHASWWVPW-FZXMMJFKSA-N 1 0 463.025 5.043 40 0 JKABRO COc1cccc(-c2ccc(C[N@@H+]3C[C@@H](c4ccc(F)c(F)c4)[C@]4(C3)CCCC(=O)N4)cc2)c1 ZINC000257239858 570120208 /nfs/dbraw/zinc/12/02/08/570120208.db2.gz HRCDCESDVHKJSE-RBJSKKJNSA-N 1 0 462.540 5.279 40 0 JKABRO C[C@@]12C[C@H]3[C@H](Cc4ccccc4)[NH2+][C@@H]1CCC[C@@H]2N3C(=O)c1ccnc(Cc2ccccc2F)c1 ZINC000257240205 570120259 /nfs/dbraw/zinc/12/02/59/570120259.db2.gz HSNMQADPIJKXCW-NEOPOEGOSA-N 1 0 469.604 5.168 40 0 JKABRO Cc1cc(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)s1 ZINC000257240661 570120409 /nfs/dbraw/zinc/12/04/09/570120409.db2.gz HUNWZSFIHPAADK-AREMUKBSSA-N 1 0 491.097 5.237 40 0 JKABRO CC(C)Oc1ccc([C@@H]2C[N@H+](Cc3ccccc3)[C@H]3CCN(C(=O)c4cccs4)C[C@@H]23)cc1 ZINC000257243256 570121073 /nfs/dbraw/zinc/12/10/73/570121073.db2.gz IGCBOSMAWQWBIR-GSDHBNRESA-N 1 0 460.643 5.666 40 0 JKABRO Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@H+](CC3CC3)C2)ccc1Cl ZINC000257246161 570121853 /nfs/dbraw/zinc/12/18/53/570121853.db2.gz ISVGTJKYQHILSN-HHHXNRCGSA-N 1 0 455.042 5.568 40 0 JKABRO Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCC[N@@H+]2Cc2ccccc2OCc2ccccn2)n1 ZINC000257247471 570122272 /nfs/dbraw/zinc/12/22/72/570122272.db2.gz IZEAIEDKKUHDCF-RUZDIDTESA-N 1 0 469.564 5.566 40 0 JKABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCC[NH+]3[C@H](C)CCC[C@H]3C)CCOCC2)cc1 ZINC000257247620 570122422 /nfs/dbraw/zinc/12/24/22/570122422.db2.gz IZUNXDQWJLQMCA-DHIUTWEWSA-N 1 0 496.667 5.610 40 0 JKABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCC[NH+]3[C@@H](C)CCC[C@@H]3C)CCOCC2)cc1 ZINC000257247621 570122517 /nfs/dbraw/zinc/12/25/17/570122517.db2.gz IZUNXDQWJLQMCA-GOTSBHOMSA-N 1 0 496.667 5.610 40 0 JKABRO CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000257251065 570123469 /nfs/dbraw/zinc/12/34/69/570123469.db2.gz JPGKKBVTLOSBRX-UHFFFAOYSA-N 1 0 477.048 6.050 40 0 JKABRO CCCc1ccc(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)o1 ZINC000257253937 570124355 /nfs/dbraw/zinc/12/43/55/570124355.db2.gz KAYHDDKBBSEPJM-HHHXNRCGSA-N 1 0 489.056 5.104 40 0 JKABRO CO[C@]1(COc2ccc(C)cc2)CCC[N@H+](Cc2ccc(OCCn3ccc(C)n3)cc2)CC1 ZINC000257256427 570125094 /nfs/dbraw/zinc/12/50/94/570125094.db2.gz KLLFUYNPFSMRTD-MUUNZHRXSA-N 1 0 463.622 5.029 40 0 JKABRO C[N@H+](CCC(=O)N1CCC2(CC1)CO[C@@H]1c3cc(Cl)ccc3OC(C)(C)[C@H]1C2)Cc1ccccn1 ZINC000257259875 570126252 /nfs/dbraw/zinc/12/62/52/570126252.db2.gz LAKDBRUZKSBTEH-JYFHCDHNSA-N 1 0 498.067 5.115 40 0 JKABRO C[C@@]12C[C@H]3[C@H](Cc4ccccc4)[NH2+][C@@H]1CCC[C@@H]2N3C(=O)c1ccnc(Cc2ccccc2)c1 ZINC000257260588 570126616 /nfs/dbraw/zinc/12/66/16/570126616.db2.gz LDMVGUDSZIZTLI-NEOPOEGOSA-N 1 0 451.614 5.029 40 0 JKABRO CC(C)(C)C1CCC(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)[NH2+]2)CC1 ZINC000257264829 570127964 /nfs/dbraw/zinc/12/79/64/570127964.db2.gz LWDLRBHUPOWZJV-KOIUSHDPSA-N 1 0 485.116 6.199 40 0 JKABRO C[N@H+](CC1CCCCCCC1)C1CCC2(CC1)CN(C(=O)c1cccs1)Cc1ccccc1O2 ZINC000257270427 570129722 /nfs/dbraw/zinc/12/97/22/570129722.db2.gz MUECZWIVYPLUIL-UHFFFAOYSA-N 1 0 480.718 6.757 40 0 JKABRO C[C@@]12C[C@H]3[C@H](Cc4ccccc4)[NH2+][C@@H]1CCCC[C@@H]2N3C(=O)c1cc(-c2ccc(F)cc2)no1 ZINC000257272369 570130361 /nfs/dbraw/zinc/13/03/61/570130361.db2.gz NCDUQEGIANVOPV-RJOFQKBRSA-N 1 0 459.565 5.227 40 0 JKABRO CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1CC[N@H+](Cc2cn(C(C)C)c3ccccc23)C1 ZINC000257277680 570131864 /nfs/dbraw/zinc/13/18/64/570131864.db2.gz NYYOJJZPZCJCIX-HXUWFJFHSA-N 1 0 459.659 6.565 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(Cl)c3)[NH2+][C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257277576 570131910 /nfs/dbraw/zinc/13/19/10/570131910.db2.gz NYNDDFIBURMENK-BVSLBCMMSA-N 1 0 490.957 6.136 40 0 JKABRO CC(C)c1nccn1CCC(=O)N1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 ZINC000257278012 570132035 /nfs/dbraw/zinc/13/20/35/570132035.db2.gz OAJVFFXKXZQXSB-QFIPXVFZSA-N 1 0 481.044 5.327 40 0 JKABRO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCC[NH+]3[C@@H](C)CCC[C@@H]3C)CCOCC2)c1 ZINC000257281257 570133033 /nfs/dbraw/zinc/13/30/33/570133033.db2.gz OOINTZBSMCZSQG-GOTSBHOMSA-N 1 0 496.667 5.610 40 0 JKABRO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCC[NH+]3CCC(C)CC3)CCOCC2)c1 ZINC000257285934 570134424 /nfs/dbraw/zinc/13/44/24/570134424.db2.gz PJLXQLUGYBUSRG-UHFFFAOYSA-N 1 0 482.640 5.079 40 0 JKABRO CC(C)c1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)[NH2+]2)cc1 ZINC000257291387 570136022 /nfs/dbraw/zinc/13/60/22/570136022.db2.gz QGSKRQRFXPPGHH-VJTSUQJLSA-N 1 0 498.593 6.606 40 0 JKABRO COc1cccc(-c2nccc([C@H]3CCCN3C(=O)c3ccccc3C[NH+]3CCCCC3)n2)c1 ZINC000257296200 570137346 /nfs/dbraw/zinc/13/73/46/570137346.db2.gz RBROVDPMPLQCSL-AREMUKBSSA-N 1 0 456.590 5.115 40 0 JKABRO O=C1O[C@]2(CN1c1ccc(F)cc1)CCC[N@H+](Cc1cccc(OCc3ccccn3)c1)CC2 ZINC000257300134 570138426 /nfs/dbraw/zinc/13/84/26/570138426.db2.gz RTAQOIXQZIBXKN-HHHXNRCGSA-N 1 0 461.537 5.181 40 0 JKABRO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@@H+]2Cc2ccccc2OCc2cccnc2)cc1 ZINC000257300143 570138493 /nfs/dbraw/zinc/13/84/93/570138493.db2.gz RTCDIOBFGAOLHB-RWPDHJIBSA-N 1 0 471.601 5.044 40 0 JKABRO CC1(C(=O)N2CCC[C@@H](c3cccc(Cc4ccc(F)cc4)n3)C2)CC[NH+](C2CCCC2)CC1 ZINC000257306396 570140313 /nfs/dbraw/zinc/14/03/13/570140313.db2.gz SUECNICJUFMFBU-HSZRJFAPSA-N 1 0 463.641 5.562 40 0 JKABRO C[NH+](C)Cc1ccc(C(=O)N2CCC[C@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)cc1 ZINC000257306886 570140439 /nfs/dbraw/zinc/14/04/39/570140439.db2.gz SWLJINUMQWUJOD-QFIPXVFZSA-N 1 0 467.535 5.849 40 0 JKABRO CCOC(=O)c1c(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)sc2c1CCCC2 ZINC000409132751 570140883 /nfs/dbraw/zinc/14/08/83/570140883.db2.gz LQEVBUDTNGNBHX-UHFFFAOYSA-N 1 0 474.626 5.614 40 0 JKABRO Cc1cc(Nc2nccs2)cc([C@@H]2CCN(C(=O)c3n[nH]c4c3C[C@H](C(C)(C)C)CC4)C2)[nH+]1 ZINC000257308035 570140945 /nfs/dbraw/zinc/14/09/45/570140945.db2.gz TVDWCHYMZISCHN-IAGOWNOFSA-N 1 0 464.639 5.094 40 0 JKABRO CC(C)c1cccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)[NH2+]2)c1 ZINC000257309409 570141207 /nfs/dbraw/zinc/14/12/07/570141207.db2.gz UAUZOWAFEPPKKZ-VJTSUQJLSA-N 1 0 498.593 6.606 40 0 JKABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC2(CO[C@H](Cc3ccccc3Cl)C2)CC1 ZINC000257310932 570141696 /nfs/dbraw/zinc/14/16/96/570141696.db2.gz UHFYYHXDVVUUFG-HSZRJFAPSA-N 1 0 453.026 5.190 40 0 JKABRO CC(=O)c1ccc(NC(=O)CN2CC[C@H]3O[C@H]4c5cc(Cl)ccc5OC(C)(C)[C@@H]4C[C@H]3C2)cc1 ZINC000257311081 570141734 /nfs/dbraw/zinc/14/17/34/570141734.db2.gz UHVVCBFSTPWVFW-WOYNUSMLSA-N 1 0 483.008 5.120 40 0 JKABRO CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)[NH2+]2)cc1 ZINC000257311305 570141944 /nfs/dbraw/zinc/14/19/44/570141944.db2.gz UIVVYMVGZXDJMB-VJTSUQJLSA-N 1 0 481.040 5.904 40 0 JKABRO Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCC[N@H+](Cc3cnn(C)c3)C2)ccc1Cl ZINC000257312084 570142149 /nfs/dbraw/zinc/14/21/49/570142149.db2.gz UMLIMNAREYQBQH-NDEPHWFRSA-N 1 0 495.067 5.092 40 0 JKABRO CC1(C(=O)N2CCC[C@H](c3nccnc3Oc3ccc(F)cc3)C2)CC[NH+](C2CCCC2)CC1 ZINC000257313310 570142559 /nfs/dbraw/zinc/14/25/59/570142559.db2.gz URTWKNILXMXOSB-FQEVSTJZSA-N 1 0 466.601 5.159 40 0 JKABRO Cc1nccn1Cc1cccc(C(=O)N2CCC[C@H](c3cncc(Oc4cccc(C)c4)n3)C2)c1 ZINC000257314581 570142801 /nfs/dbraw/zinc/14/28/01/570142801.db2.gz UXPHGMFFECRMJS-DEOSSOPVSA-N 1 0 467.573 5.150 40 0 JKABRO CCN(C(=O)C(c1ccccc1)c1ccccc1)[C@@H]1C[C@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257315308 570143039 /nfs/dbraw/zinc/14/30/39/570143039.db2.gz VATAELJCUMETAV-VSGBNLITSA-N 1 0 468.641 5.710 40 0 JKABRO C[C@]12C[C@@H]3[NH2+][C@H]1CCC[C@H]2N(C(=O)c1cccc(Cc2ccccc2F)n1)[C@@H]3Cc1ccccc1 ZINC000257315283 570143079 /nfs/dbraw/zinc/14/30/79/570143079.db2.gz VAQQKLVKMPNSSA-VGVLNSCGSA-N 1 0 469.604 5.168 40 0 JKABRO Cc1nc2ccccc2n1CCCC(=O)N1CCCC[C@H]1c1nc(N)ncc1-c1ccc(Cl)cc1 ZINC000257316624 570143437 /nfs/dbraw/zinc/14/34/37/570143437.db2.gz VGJDLOACSLRKBH-DEOSSOPVSA-N 1 0 489.023 5.571 40 0 JKABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([NH+](Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)C1 ZINC000257321388 570144764 /nfs/dbraw/zinc/14/47/64/570144764.db2.gz WBLVFAHVTULGOB-JWQCQUIFSA-N 1 0 485.411 5.378 40 0 JKABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)[NH2+][C@H]2c2ccc(Cl)cc2)n1 ZINC000257323494 570145514 /nfs/dbraw/zinc/14/55/14/570145514.db2.gz WKLJVIBBPXFTLW-HCBLDIDUSA-N 1 0 481.084 5.563 40 0 JKABRO C[N@H+](CC1CCCCC1)C1CCC2(CC1)CN(C(=O)c1cccs1)Cc1ccccc1O2 ZINC000257324284 570145657 /nfs/dbraw/zinc/14/56/57/570145657.db2.gz WNZCCVOVAUCFEL-UHFFFAOYSA-N 1 0 452.664 5.976 40 0 JKABRO COc1ccccc1-c1cccc(C[N@H+]2C[C@@H](c3ccccc3OC)[C@]3(C2)CCCCC(=O)N3)c1 ZINC000257328528 570147110 /nfs/dbraw/zinc/14/71/10/570147110.db2.gz XGAXTQJQDDGXHG-FREGXXQWSA-N 1 0 470.613 5.399 40 0 JKABRO COc1ccccc1-c1cccc(CC2(C(=O)NCC[N@H+](C)C3CCCCC3)CCOCC2)c1 ZINC000257329361 570147348 /nfs/dbraw/zinc/14/73/48/570147348.db2.gz XJQDTETWOPQWMN-UHFFFAOYSA-N 1 0 464.650 5.082 40 0 JKABRO CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3ccccc3)[NH2+][C@H]2c2ccc(C(F)(F)F)cc2)n1 ZINC000257330808 570147785 /nfs/dbraw/zinc/14/77/85/570147785.db2.gz XQDRXTONZHNZNY-BVSLBCMMSA-N 1 0 456.512 5.482 40 0 JKABRO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCC[N@H+](C)C3CCCCC3)CCOCC2)c1 ZINC000257333781 570148693 /nfs/dbraw/zinc/14/86/93/570148693.db2.gz YDADBXSWLSKNDA-UHFFFAOYSA-N 1 0 482.640 5.221 40 0 JKABRO O[C@H]1CC[N@H+](Cc2cc(OCc3ccccc3)ccc2OCc2ccccc2)CC[C@@H]1n1ccnc1 ZINC000257334117 570148884 /nfs/dbraw/zinc/14/88/84/570148884.db2.gz YEQIBRVZDJZJNI-VMPREFPWSA-N 1 0 483.612 5.239 40 0 JKABRO CC1(C(=O)N2CCC(c3nccnc3Oc3ccc(F)cc3)CC2)CC[NH+](C2CCCC2)CC1 ZINC000257335239 570149159 /nfs/dbraw/zinc/14/91/59/570149159.db2.gz YJGSFCCCLAWJSA-UHFFFAOYSA-N 1 0 466.601 5.159 40 0 JKABRO CO[C@@]1(COc2ccc(C)cc2)CCC[N@H+](Cc2ccc(OCC3(O)CCCCC3)cc2)CC1 ZINC000257337419 570149703 /nfs/dbraw/zinc/14/97/03/570149703.db2.gz YSRROCPZDFTDSF-LJAQVGFWSA-N 1 0 467.650 5.519 40 0 JKABRO C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(C[N@H+](C)CCc3ccccc3)cc1OC2(C)C ZINC000257338122 570149901 /nfs/dbraw/zinc/14/99/01/570149901.db2.gz YVYWWBFVDMPKJO-LAJKQIPCSA-N 1 0 485.668 6.967 40 0 JKABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[N@@H+]4CCCC[C@H]4C)cc3)CCCCC2)cc1 ZINC000260818225 570159173 /nfs/dbraw/zinc/15/91/73/570159173.db2.gz YDBHXUUODHIBLN-JOCHJYFZSA-N 1 0 450.623 5.789 40 0 JKABRO CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCC[N@@H+]2CCCC[C@H]2C)cc1 ZINC000260816879 570159186 /nfs/dbraw/zinc/15/91/86/570159186.db2.gz RNOBHPGEUOBCDL-XMMPIXPASA-N 1 0 460.703 6.526 40 0 JKABRO Cc1cc(F)ccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCC[NH+](C)C)n1 ZINC000329002137 570181054 /nfs/dbraw/zinc/18/10/54/570181054.db2.gz KFQUIRBFUNELTF-UHFFFAOYSA-N 1 0 463.479 5.597 40 0 JKABRO Cc1ccc(Cl)c(C)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCC[NH+](C)C)n1 ZINC000329041970 570182807 /nfs/dbraw/zinc/18/28/07/570182807.db2.gz SLVFXUVDKCUJTB-UHFFFAOYSA-N 1 0 493.961 5.263 40 0 JKABRO