smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CSc1nc2ccccc2c2nc(CC[NH+]3CCCCC3)nn21)NCc1ccccc1 ZINC000002968880 194186649 /nfs/dbraw/zinc/18/66/49/194186649.db2.gz AHBXXLCWMRHTOD-UHFFFAOYSA-N 1 0 460.607 3.714 50 0 JHAARO OCC(CO)(CO)[NH2+]C[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 ZINC000003628223 194343328 /nfs/dbraw/zinc/34/33/28/194343328.db2.gz HPMBBGJAHXMHII-RUZDIDTESA-N 1 0 496.607 3.795 50 0 JHAARO C[N@H+](CCNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1)Cc1ccccc1 ZINC000003670376 194357942 /nfs/dbraw/zinc/35/79/42/194357942.db2.gz HMDKSKAQMIIZSM-VWLOTQADSA-N 1 0 464.953 3.785 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1 ZINC000004760128 194395699 /nfs/dbraw/zinc/39/56/99/194395699.db2.gz VJLGUUXDMMFQHN-VXKWHMMOSA-N 1 0 459.612 3.524 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)NC4CC4)c(Cl)cc3Cl)cc2)CC1 ZINC000009910223 195021188 /nfs/dbraw/zinc/02/11/88/195021188.db2.gz VDPGSPAVEBDJDG-UHFFFAOYSA-N 1 0 497.448 3.828 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)[NH+](C)C)cc1 ZINC000012604912 195050149 /nfs/dbraw/zinc/05/01/49/195050149.db2.gz RLBWIVOWSXUGFW-HSZRJFAPSA-N 1 0 453.564 3.529 50 0 JHAARO Cc1ccc(-c2csc3ncn(CC(=O)NC[C@@H](c4ccco4)[NH+]4CCCC4)c(=O)c23)cc1 ZINC000012683563 195084968 /nfs/dbraw/zinc/08/49/68/195084968.db2.gz BPIMOZOOARRQDT-FQEVSTJZSA-N 1 0 462.575 3.980 50 0 JHAARO COc1ccc([C@@H]2CCCCC[N@@H+]2CC(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 ZINC000012751041 195105842 /nfs/dbraw/zinc/10/58/42/195105842.db2.gz XNOMHQOLECYNMB-SANMLTNESA-N 1 0 451.611 3.761 50 0 JHAARO COc1ccc(-c2cc3ncn(CC(=O)N[C@H]4CC[N@H+](Cc5ccccc5)C4)c(=O)c3s2)cc1 ZINC000012766177 195113923 /nfs/dbraw/zinc/11/39/23/195113923.db2.gz VKPQIOBPTDZUHD-FQEVSTJZSA-N 1 0 474.586 3.524 50 0 JHAARO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2cc(Cl)cc(Cl)c2OC)c1 ZINC000012855559 195157325 /nfs/dbraw/zinc/15/73/25/195157325.db2.gz WMRCSXCSPJGEBQ-UHFFFAOYSA-N 1 0 452.338 3.793 50 0 JHAARO CC(C)C[C@H]([NH3+])C(=O)N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(C(C)C)cc2)C(C)C)CC1 ZINC000012873327 195164658 /nfs/dbraw/zinc/16/46/58/195164658.db2.gz DJMWWTLJPAMPTC-GOTSBHOMSA-N 1 0 458.647 3.501 50 0 biogenic JHAARO CC1CCN(Cc2nc3sc4c(c3c(NC[C@H]([C@H]3CCOC3)[NH+]3CCOCC3)n2)CCC4)CC1 ZINC000012864345 195160715 /nfs/dbraw/zinc/16/07/15/195160715.db2.gz JETZIUDLKNRJKB-PZJWPPBQSA-N 1 0 485.698 3.561 50 0 JHAARO CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000012905935 195179660 /nfs/dbraw/zinc/17/96/60/195179660.db2.gz UHSYHNDWGPBXAP-JOCHJYFZSA-N 1 0 460.043 3.972 50 0 JHAARO CCC[NH+](CCC)CCCNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc21 ZINC000020804928 195228452 /nfs/dbraw/zinc/22/84/52/195228452.db2.gz BFSDBCUWIDBSNL-UHFFFAOYSA-N 1 0 466.582 3.645 50 0 JHAARO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000020756899 195216076 /nfs/dbraw/zinc/21/60/76/195216076.db2.gz UVHGKDWHEYBPHM-ZUVQJFRASA-N 1 0 476.964 3.585 50 0 biogenic JHAARO COc1cc(-c2nc(CC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)cs2)cc(OC)c1OC ZINC000020763480 195219727 /nfs/dbraw/zinc/21/97/27/195219727.db2.gz XYUGVKPEXJHYJG-QFBILLFUSA-N 1 0 459.612 3.759 50 0 biogenic JHAARO C[C@@H]1CN(C(=O)CC[C@H]2C[N@H+](Cc3cccc4ccccc43)CC[C@H]2N2CCOCC2)C[C@H](C)O1 ZINC000020782914 195224870 /nfs/dbraw/zinc/22/48/70/195224870.db2.gz OGKKNPLBWHVBKA-CSXCRPTLSA-N 1 0 479.665 3.779 50 0 JHAARO O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NC[C@@H]1CCCN(c2ncccn2)C1 ZINC000020908643 195245550 /nfs/dbraw/zinc/24/55/50/195245550.db2.gz POPZLTKPBAXHCT-NVQXNPDNSA-N 1 0 471.605 3.835 50 0 JHAARO CC1=C(C(=O)Nc2ccc(C(=O)NCCCN3CC[NH+](C4CCCCC4)CC3)cc2)SCCO1 ZINC000020919530 195247232 /nfs/dbraw/zinc/24/72/32/195247232.db2.gz VPLJKAIDSAOJPK-UHFFFAOYSA-N 1 0 486.682 3.690 50 0 JHAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1[C@H](C)C(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000020866729 195234479 /nfs/dbraw/zinc/23/44/79/195234479.db2.gz ZMPUPSZIPKKOPR-JOCHJYFZSA-N 1 0 483.616 3.930 50 0 JHAARO CC[NH+](CC)CCCNC(=O)CN1C(=O)c2c(c3ccccc3n2C)[C@@H]1c1ccc(OC)cc1 ZINC000020938956 195254248 /nfs/dbraw/zinc/25/42/48/195254248.db2.gz ARBZNYPYPKMESF-VWLOTQADSA-N 1 0 462.594 3.580 50 0 JHAARO COc1ccc(-n2ncc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2C2CC[NH2+]CC2)cc1 ZINC000020941065 195255629 /nfs/dbraw/zinc/25/56/29/195255629.db2.gz JXMWXWNQDKODLO-UHFFFAOYSA-N 1 0 473.621 3.927 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000020933657 195252143 /nfs/dbraw/zinc/25/21/43/195252143.db2.gz WDSQNIXYSVXDCJ-UHFFFAOYSA-N 1 0 490.652 3.753 50 0 JHAARO CCOCCC[N@H+](C)C1CCN(C(=O)C2CCN(c3ccc(-c4cccs4)nn3)CC2)CC1 ZINC000021538852 195312612 /nfs/dbraw/zinc/31/26/12/195312612.db2.gz SOSMKZTVOLFWDE-UHFFFAOYSA-N 1 0 471.671 3.771 50 0 JHAARO Cc1nn2c(ncc(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)c2C)c1-c1ccccc1 ZINC000021914897 195331757 /nfs/dbraw/zinc/33/17/57/195331757.db2.gz SUGAIAMZTZZIBL-UHFFFAOYSA-N 1 0 482.632 3.951 50 0 JHAARO O=C(CN1c2ccccc2Sc2ncccc2C1=O)NCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000021919973 195333591 /nfs/dbraw/zinc/33/35/91/195333591.db2.gz GXCGWVASOQDUBO-UHFFFAOYSA-N 1 0 493.677 3.650 50 0 JHAARO COc1cc(CNC(=O)N[C@H](CN(C)C2CC[NH+](C)CC2)c2ccccc2)ccc1OC(F)F ZINC000058152980 195367188 /nfs/dbraw/zinc/36/71/88/195367188.db2.gz IZSRTBJLJQMZTL-OAQYLSRUSA-N 1 0 476.568 3.863 50 0 JHAARO C[C@H]([NH2+]CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(S(N)(=O)=O)cc1 ZINC000058159137 195368052 /nfs/dbraw/zinc/36/80/52/195368052.db2.gz KBNZNRQEKBYQJP-HNNXBMFYSA-N 1 0 471.966 3.508 50 0 JHAARO Cc1ccc(S(=O)(=O)NCCC(=O)NCc2cccc(C[NH+]3CCC(C)CC3)c2)cc1C ZINC000058245757 195374923 /nfs/dbraw/zinc/37/49/23/195374923.db2.gz PKZXIPDOPPBKRI-UHFFFAOYSA-N 1 0 457.640 3.520 50 0 JHAARO CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[N@H+](CCCc3ccccc3)CC2)ccc1C ZINC000058246379 195374947 /nfs/dbraw/zinc/37/49/47/195374947.db2.gz BXDGNPYCCCMYDJ-UHFFFAOYSA-N 1 0 471.667 3.806 50 0 JHAARO CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NCc3ccccc3)c2)cc1 ZINC000033121148 519838694 /nfs/dbraw/zinc/83/86/94/519838694.db2.gz SHCYIEYPDBPWLV-UHFFFAOYSA-N 1 0 492.645 3.950 50 0 JHAARO CC1(C)CC(NS(=O)(=O)c2cc(Br)ccc2Br)CC(C)(C)[NH2+]1 ZINC000008861628 520287950 /nfs/dbraw/zinc/28/79/50/520287950.db2.gz HXZJJAPZTBCFOV-UHFFFAOYSA-N 1 0 454.228 3.799 50 0 JHAARO CCCCN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C(C)C)cc2)c1 ZINC000033033387 520394109 /nfs/dbraw/zinc/39/41/09/520394109.db2.gz JOFCESNAIVXCEQ-UHFFFAOYSA-N 1 0 472.655 3.893 50 0 JHAARO CC[NH+](CC)CCN1C(=O)c2ccc(-c3ccco3)n2C[C@]1(C)C(=O)NC1CCC(C)CC1 ZINC000021863572 520663894 /nfs/dbraw/zinc/66/38/94/520663894.db2.gz HWRJNGOJIZFMCF-XYVRPBRGSA-N 1 0 454.615 3.999 50 0 JHAARO CCOc1cc(C[NH+]2CCC(C(=O)N(C)CCc3ccc(OC)c(OC)c3)CC2)ccc1O ZINC000012349897 520697474 /nfs/dbraw/zinc/69/74/74/520697474.db2.gz JLRNSGDLNVRIET-UHFFFAOYSA-N 1 0 456.583 3.721 50 0 JHAARO CCOc1ccc(C2N=NC(=S)N2CC(=O)NC[C@@H](c2ccccc2)[NH+](CC)CC)cc1 ZINC000022752407 520823982 /nfs/dbraw/zinc/82/39/82/520823982.db2.gz NBYNQCOKFDBLEH-NRFANRHFSA-N 1 0 453.612 3.832 50 0 JHAARO CC1=C(CC[NH+]2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)C(C)(C)CCC1 ZINC000014749176 520840970 /nfs/dbraw/zinc/84/09/70/520840970.db2.gz SGDRQHMPSSDDNU-UHFFFAOYSA-N 1 0 480.653 3.730 50 0 JHAARO CCOC(=O)N1CCC([NH2+]C2CCN(c3ccc(C(=O)NCc4ccccc4F)cc3)CC2)CC1 ZINC000012451402 520929153 /nfs/dbraw/zinc/92/91/53/520929153.db2.gz GXSBVKBPQTZBDO-UHFFFAOYSA-N 1 0 482.600 3.935 50 0 JHAARO CC[N@H+](CCCNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1)Cc1ccccc1 ZINC000021868227 521017161 /nfs/dbraw/zinc/01/71/61/521017161.db2.gz MWBSTVWWKRDHMW-UHFFFAOYSA-N 1 0 451.523 3.615 50 0 JHAARO CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000016752050 521274736 /nfs/dbraw/zinc/27/47/36/521274736.db2.gz QJCQGSQQXZWZPC-NRFANRHFSA-N 1 0 456.926 3.961 50 0 JHAARO CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccc(Cl)cc4N4CC[N@H+](C)C[C@@H]43)C2=O)cc1 ZINC000033429031 521489247 /nfs/dbraw/zinc/48/92/47/521489247.db2.gz HWFWCNVCYGXCFB-RCZVLFRGSA-N 1 0 466.969 3.602 50 0 JHAARO CCOC(=O)c1cnn(-c2ccc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)cc2)c1N ZINC000021652093 521579279 /nfs/dbraw/zinc/57/92/79/521579279.db2.gz TYSBDMRCJUBKDN-UHFFFAOYSA-N 1 0 489.620 3.706 50 0 JHAARO COc1cc(-c2noc([C@H]([NH2+]C[C@H](O)COCc3ccccc3)C(C)C)n2)cc(OC)c1OC ZINC000036160485 521919006 /nfs/dbraw/zinc/91/90/06/521919006.db2.gz BVUFGUWYNWODKH-SIKLNZKXSA-N 1 0 471.554 3.627 50 0 JHAARO COC(=O)c1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)cc1 ZINC000014732958 522005855 /nfs/dbraw/zinc/00/58/55/522005855.db2.gz RUJLGFZYQWWDAI-UHFFFAOYSA-N 1 0 498.583 3.867 50 0 JHAARO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)[N@H+](CC(C)(C)C)C2)nn1 ZINC000012338027 522327447 /nfs/dbraw/zinc/32/74/47/522327447.db2.gz YKTFQXLSXJGDIA-GGAORHGYSA-N 1 0 475.593 3.632 50 0 JHAARO CN(CCc1noc(-c2ccc(C(=O)NCC[NH+]3CCCCCC3)cc2)n1)C(=O)c1ccc(F)cc1 ZINC000033114375 522996892 /nfs/dbraw/zinc/99/68/92/522996892.db2.gz UILBCVBULQOLNQ-UHFFFAOYSA-N 1 0 493.583 3.796 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H]1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1 ZINC000033249498 523019199 /nfs/dbraw/zinc/01/91/99/523019199.db2.gz ALYIXBQRRAZMKM-RTWAWAEBSA-N 1 0 455.603 3.732 50 0 JHAARO COc1cc2nc(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)[nH]c(=O)c2cc1OC ZINC000022793435 523063708 /nfs/dbraw/zinc/06/37/08/523063708.db2.gz KHMJGCFFVSMVOS-UHFFFAOYSA-N 1 0 470.573 3.848 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+]([C@@H]1CCc3ccccc3C1)CC2 ZINC000014752436 523288951 /nfs/dbraw/zinc/28/89/51/523288951.db2.gz XFVMGKJMNJMJGB-RUZDIDTESA-N 1 0 491.632 3.888 50 0 JHAARO COc1ccc(-c2noc3ncnc(N4CCC(C(=O)NCC[NH+]5CCCCCC5)CC4)c32)cc1 ZINC000033084943 523304078 /nfs/dbraw/zinc/30/40/78/523304078.db2.gz NDJFPXHZVFOKMR-UHFFFAOYSA-N 1 0 478.597 3.502 50 0 JHAARO CN1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)[C@@H]1c1cccs1 ZINC000020507878 523737128 /nfs/dbraw/zinc/73/71/28/523737128.db2.gz NBGXONBKYDIMSE-FTJBHMTQSA-N 1 0 488.657 3.593 50 0 JHAARO CC[C@H](C(=O)NCCC[N@H+](C)C1CCCCC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971079 523773880 /nfs/dbraw/zinc/77/38/80/523773880.db2.gz RRUWRLUTLMLVFA-HSZRJFAPSA-N 1 0 478.641 3.921 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](C/C=C/c1ccccc1OC)CC2 ZINC000014747852 523802228 /nfs/dbraw/zinc/80/22/28/523802228.db2.gz MHQDLFPBNXNUFX-JXMROGBWSA-N 1 0 493.604 3.662 50 0 JHAARO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+]([C@@H](C)CCc1c[nH]c3ccccc13)CC2 ZINC000014733486 523804085 /nfs/dbraw/zinc/80/40/85/523804085.db2.gz JRLCYKPTJPOVRE-NRFANRHFSA-N 1 0 489.620 3.829 50 0 JHAARO COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CC[NH+](CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)C1=O ZINC000014881595 523805080 /nfs/dbraw/zinc/80/50/80/523805080.db2.gz BCWVXQUBZMLNQG-KULFAVDPSA-N 1 0 495.664 3.879 50 0 JHAARO COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CC[NH+](Cc3cc(C)cc(C)c3)CC2)C1=O ZINC000014957065 523805961 /nfs/dbraw/zinc/80/59/61/523805961.db2.gz CCWKWPVAFDPZHT-MUUNZHRXSA-N 1 0 479.621 3.704 50 0 JHAARO CCc1cc2c(ncnc2N2CCC[C@H](C(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)C2)s1 ZINC000033078426 523849566 /nfs/dbraw/zinc/84/95/66/523849566.db2.gz CZUKORCOAAEPJW-NRFANRHFSA-N 1 0 498.741 3.927 50 0 JHAARO CCc1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccc(OC)cc2)C(=O)N3CCCOC)o1 ZINC000014741377 523925262 /nfs/dbraw/zinc/92/52/62/523925262.db2.gz TYGFHQAWBSIIDL-UHFFFAOYSA-N 1 0 469.582 3.686 50 0 JHAARO C[NH+]1CCN(c2ccccc2NC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1 ZINC000048288740 523927963 /nfs/dbraw/zinc/92/79/63/523927963.db2.gz VLTQPDVBGCLILA-UHFFFAOYSA-N 1 0 474.527 3.948 50 0 JHAARO COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CC[NH+](Cc2ccc(NC(C)=O)cc2)CC3)cc1 ZINC000014749820 523945027 /nfs/dbraw/zinc/94/50/27/523945027.db2.gz XXPIOPPOAOPJPI-UHFFFAOYSA-N 1 0 492.620 3.904 50 0 JHAARO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](Cc2cc4c(cc2Cl)OCO4)CC3)cc1 ZINC000014748493 523945337 /nfs/dbraw/zinc/94/53/37/523945337.db2.gz FIKWVRKTBHBXJZ-UHFFFAOYSA-N 1 0 485.968 3.549 50 0 JHAARO Cn1cnc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)CC(C)(C)[NH+](C)C)c1Cl ZINC000048275862 524032458 /nfs/dbraw/zinc/03/24/58/524032458.db2.gz SFQONHRRHYWNHT-UHFFFAOYSA-N 1 0 453.823 3.911 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1 ZINC000021860338 524102806 /nfs/dbraw/zinc/10/28/06/524102806.db2.gz FQIRHDWRZHKSEX-HXUWFJFHSA-N 1 0 457.578 3.692 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCN1C(=O)c2ccc(-c3ccco3)n2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021864180 524109165 /nfs/dbraw/zinc/10/91/65/524109165.db2.gz WAHZMLAZTCIQKN-BCHFMIIMSA-N 1 0 452.599 3.896 50 0 JHAARO C[C@H](CCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1)[NH+]1CCCC1 ZINC000033260186 524180546 /nfs/dbraw/zinc/18/05/46/524180546.db2.gz UKVXUTLPLFTXER-GOSISDBHSA-N 1 0 482.032 3.652 50 0 JHAARO C[C@H](CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)[NH+]1CCCCCC1 ZINC000033131307 524191021 /nfs/dbraw/zinc/19/10/21/524191021.db2.gz NDABKXGDDODKSX-GOSISDBHSA-N 1 0 456.052 3.899 50 0 JHAARO COc1ccccc1/C=C/C[N@H+]1CCc2nnc([C@H](C)NC(=O)CCc3ccccc3)n2CC1 ZINC000012245071 524318793 /nfs/dbraw/zinc/31/87/93/524318793.db2.gz XXEWGWZQXQRBLC-HSRJRILOSA-N 1 0 459.594 3.668 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCC[C@@H](C)C3)ccc2N2CC[NH2+]CC2)cc1C ZINC000033033594 524321309 /nfs/dbraw/zinc/32/13/09/524321309.db2.gz KEDLIFNUKIJCNQ-GOSISDBHSA-N 1 0 484.666 3.694 50 0 JHAARO COc1ccccc1CCn1c(C)cc(=O)c(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1C ZINC000014997879 524424936 /nfs/dbraw/zinc/42/49/36/524424936.db2.gz BGQJYWFYVJFBOC-XZOQPEGZSA-N 1 0 451.611 3.711 50 0 JHAARO Cc1cccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3Cl)ccc2N2CC[NH2+]CC2)c1 ZINC000033034073 524808266 /nfs/dbraw/zinc/80/82/66/524808266.db2.gz KNLCAEZYVMSPAT-UHFFFAOYSA-N 1 0 499.036 3.789 50 0 JHAARO Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)o2)cc1 ZINC000048324032 525453357 /nfs/dbraw/zinc/45/33/57/525453357.db2.gz CCPYQYNKGCODPL-AZUAARDMSA-N 1 0 452.580 3.828 50 0 JHAARO CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC[N@H+](CC2CCCCC2)CC1 ZINC000040157552 525555807 /nfs/dbraw/zinc/55/58/07/525555807.db2.gz RTSBMPDHKIOYTH-HSZRJFAPSA-N 1 0 481.728 3.510 50 0 JHAARO Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC[NH+](CC(C)C)CC(C)C)cc2)cc1 ZINC000008813042 525577054 /nfs/dbraw/zinc/57/70/54/525577054.db2.gz YKYYXXFKJQUFRN-UHFFFAOYSA-N 1 0 459.656 3.817 50 0 JHAARO Cc1ccc([C@@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000022698112 525785418 /nfs/dbraw/zinc/78/54/18/525785418.db2.gz NVJTVPFHYPVHFF-NDEPHWFRSA-N 1 0 481.600 3.921 50 0 JHAARO COc1cccc(C[N@H+](C[C@H](O)COCc2ccco2)C[C@@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000036147008 525924895 /nfs/dbraw/zinc/92/48/95/525924895.db2.gz RQCSERMGGZPLTK-URXFXBBRSA-N 1 0 494.544 3.590 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc(NC(=O)c2nnc(COc3ccccc3)s2)cc1 ZINC000033027997 526249991 /nfs/dbraw/zinc/24/99/91/526249991.db2.gz HOEYGRIILFBKDS-SFHVURJKSA-N 1 0 479.606 3.974 50 0 JHAARO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](C/C=C/c4ccco4)CC3)ccc2o1 ZINC000012338065 526519534 /nfs/dbraw/zinc/51/95/34/526519534.db2.gz CBYOUHOZYQFMAU-FPCYGPBVSA-N 1 0 450.535 3.931 50 0 JHAARO O=C(COc1ccccc1)NCCc1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000012455413 526983854 /nfs/dbraw/zinc/98/38/54/526983854.db2.gz LVQKHPZIZRWQTP-UHFFFAOYSA-N 1 0 493.611 3.645 50 0 JHAARO O=C(NCCC[NH+]1CCCCCC1)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1 ZINC000033053194 527665934 /nfs/dbraw/zinc/66/59/34/527665934.db2.gz NPNPGTZIBXZWCO-UHFFFAOYSA-N 1 0 490.714 3.847 50 0 JHAARO C[N@H+](CCO)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000000626509 553714710 /nfs/dbraw/zinc/71/47/10/553714710.db2.gz YCGMSOVSEWLDIR-AWEZNQCLSA-N 1 0 456.178 3.605 50 0 JHAARO O=C1CN(CCCn2ccnc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(Cl)cc3)N12 ZINC000002153603 554071450 /nfs/dbraw/zinc/07/14/50/554071450.db2.gz POONDKLWNWJHGN-WIOPSUGQSA-N 1 0 473.964 3.793 50 0 biogenic JHAARO CC1CC[NH+]([C@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2cccs2)CC1 ZINC000008749258 554651821 /nfs/dbraw/zinc/65/18/21/554651821.db2.gz GLZSPKHPLSOHKK-SIKLNZKXSA-N 1 0 493.670 3.877 50 0 JHAARO COc1cc(OC)cc(C(=O)Nc2nc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cs2)c1 ZINC000008873914 554770707 /nfs/dbraw/zinc/77/07/07/554770707.db2.gz OCROKWHFSOGOPU-UHFFFAOYSA-N 1 0 480.590 3.807 50 0 JHAARO Cc1ccc(-c2cn3nc(N4CCC(C(=O)NCC[NH+]5CCCCC5)CC4)sc3n2)cc1 ZINC000008911640 554800861 /nfs/dbraw/zinc/80/08/61/554800861.db2.gz SEXNZKVYHKTADO-UHFFFAOYSA-N 1 0 452.628 3.585 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)c3ccc4nc(N5CCOCC5)sc4c3)CC2)c1 ZINC000008912759 554803437 /nfs/dbraw/zinc/80/34/37/554803437.db2.gz NKSBPFUAFWZESY-UHFFFAOYSA-N 1 0 493.677 3.692 50 0 JHAARO O=C(Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)NCCC[NH+]1CCCCCC1 ZINC000008933389 554827333 /nfs/dbraw/zinc/82/73/33/554827333.db2.gz HMGFCSBCOPQXIC-UHFFFAOYSA-N 1 0 489.595 3.921 50 0 JHAARO COc1cccc([C@H](CNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)[NH+]2CCCC2)c1 ZINC000008940765 554831769 /nfs/dbraw/zinc/83/17/69/554831769.db2.gz SUJRHMFITZLDOH-VWLOTQADSA-N 1 0 468.557 3.961 50 0 JHAARO CCCn1c2ccccc2c2cnn(CC(=O)NCC[N@H+](Cc3ccco3)[C@H](C)CC)c(=O)c21 ZINC000009153447 554943163 /nfs/dbraw/zinc/94/31/63/554943163.db2.gz JPOHYKVEYDKACW-LJQANCHMSA-N 1 0 463.582 3.771 50 0 JHAARO CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CC[NH+](C)CC2)c1 ZINC000009223968 554994775 /nfs/dbraw/zinc/99/47/75/554994775.db2.gz KUDJRUVYFVDVCZ-UHFFFAOYSA-N 1 0 470.639 3.644 50 0 JHAARO CCC[NH2+]CC(=O)Nc1sc2c(c1C(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)CCCC2 ZINC000009282841 555052968 /nfs/dbraw/zinc/05/29/68/555052968.db2.gz HQIXUHMFKOWEDE-UHFFFAOYSA-N 1 0 481.622 3.615 50 0 JHAARO COc1cccc(OC[C@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c1 ZINC000009404900 555163645 /nfs/dbraw/zinc/16/36/45/555163645.db2.gz UXEFRWPQRRAVAY-OAQYLSRUSA-N 1 0 474.557 3.596 50 0 JHAARO COc1ccc(-n2cc(C(=O)NCC[N@@H+]3CCc4ccccc4C3)c3ccccc3c2=O)cc1 ZINC000009433741 555204044 /nfs/dbraw/zinc/20/40/44/555204044.db2.gz PVWZMNCVUJAQSS-UHFFFAOYSA-N 1 0 453.542 3.787 50 0 JHAARO OCCC[NH2+]C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000009445789 555218669 /nfs/dbraw/zinc/21/86/69/555218669.db2.gz SJLSBHXQVOHCQJ-CQSZACIVSA-N 1 0 456.178 3.652 50 0 JHAARO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009477575 555258642 /nfs/dbraw/zinc/25/86/42/555258642.db2.gz BMOCEZQHZFQOPZ-UHFFFAOYSA-N 1 0 462.015 3.650 50 0 JHAARO Cn1c(CC[NH+]2CCN(c3ccccn3)CC2)nc2cc(NC(=O)NC3CCCCC3)ccc21 ZINC000009487187 555262888 /nfs/dbraw/zinc/26/28/88/555262888.db2.gz HMANZUORAVXJPK-UHFFFAOYSA-N 1 0 461.614 3.787 50 0 JHAARO C[C@H](C(=O)N1CCC([NH+]2CCCCC2)CC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000013358482 555385304 /nfs/dbraw/zinc/38/53/04/555385304.db2.gz QVKXIKLJKNIJHH-KRWDZBQOSA-N 1 0 488.119 3.915 50 0 JHAARO C[NH+](C)CCCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2c(cc(F)cc2F)s1 ZINC000009707973 555432176 /nfs/dbraw/zinc/43/21/76/555432176.db2.gz PWMDOSDPGUYUQO-UHFFFAOYSA-N 1 0 453.536 3.577 50 0 JHAARO COc1ccc(-c2cc3ncn(CC(=O)NC[C@@H](c4ccco4)[NH+]4CCCC4)c(=O)c3s2)cc1 ZINC000009712016 555435512 /nfs/dbraw/zinc/43/55/12/555435512.db2.gz HPQCUECKXWARKA-FQEVSTJZSA-N 1 0 478.574 3.680 50 0 JHAARO CC[NH+](CC)CCCn1c2c(c(SCC(=O)Nc3cc(Cl)ccc3OC)nc1=O)CCC2 ZINC000009746066 555477982 /nfs/dbraw/zinc/47/79/82/555477982.db2.gz CFLPNEMHFCNBSS-UHFFFAOYSA-N 1 0 479.046 3.857 50 0 JHAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 ZINC000009781941 555502388 /nfs/dbraw/zinc/50/23/88/555502388.db2.gz IFSSRYPVGGGSPO-DEOSSOPVSA-N 1 0 479.602 3.594 50 0 JHAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 ZINC000009781944 555502420 /nfs/dbraw/zinc/50/24/20/555502420.db2.gz IFSSRYPVGGGSPO-XMMPIXPASA-N 1 0 479.602 3.594 50 0 JHAARO COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C)[NH2+][C@@]21c2ccccc2N(C/C=C\c2ccccc2)C1=O ZINC000019848577 555510226 /nfs/dbraw/zinc/51/02/26/555510226.db2.gz MBDBZKCQRBCWCM-IOKXGIQMSA-N 1 0 493.563 3.748 50 0 JHAARO CC[NH+](CC)C[C@@H](C)CNC(=O)CSc1nc2nc(C)c(Cc3ccccc3C)c(C)n2n1 ZINC000009841036 555543947 /nfs/dbraw/zinc/54/39/47/555543947.db2.gz DEEQSAJDJSKRMQ-KRWDZBQOSA-N 1 0 468.671 3.827 50 0 JHAARO COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CC[NH+](C)CC2)cc1 ZINC000020057725 555620640 /nfs/dbraw/zinc/62/06/40/555620640.db2.gz MRRNOWBMZDVAJA-QHCPKHFHSA-N 1 0 485.426 3.773 50 0 JHAARO C[C@@H]1CN(c2nc3ccccc3nc2SCC(=O)N2CC[NH+](C3CCCCC3)CC2)C[C@@H](C)O1 ZINC000020069371 555626255 /nfs/dbraw/zinc/62/62/55/555626255.db2.gz URPWXFDJSAFAIT-WOJBJXKFSA-N 1 0 483.682 3.812 50 0 JHAARO Nc1cc(N)[nH+]c(SCC(=O)Nc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)n1 ZINC000020102709 555634809 /nfs/dbraw/zinc/63/48/09/555634809.db2.gz YCBHVIOIKDIZET-UHFFFAOYSA-N 1 0 452.584 3.527 50 0 JHAARO CC(C)Cn1cc(C(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)c2c3ccccc3n(C)c2c1=O ZINC000020138825 555662066 /nfs/dbraw/zinc/66/20/66/555662066.db2.gz XFNGNRIDSDTDRD-UHFFFAOYSA-N 1 0 499.659 3.697 50 0 JHAARO Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCC[NH+]3CCC(C)CC3)CC2)c1C ZINC000010300130 555676932 /nfs/dbraw/zinc/67/69/32/555676932.db2.gz SHRSFOXAFMHUPG-UHFFFAOYSA-N 1 0 463.688 3.559 50 0 JHAARO C[NH+](C)CCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O ZINC000020242260 555738553 /nfs/dbraw/zinc/73/85/53/555738553.db2.gz TULZXVZPXNMWTR-MGBGTMOVSA-N 1 0 482.005 3.959 50 0 JHAARO O=C(CSc1nnc(N2CCCCC2)n1Cc1ccco1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000011484663 555783939 /nfs/dbraw/zinc/78/39/39/555783939.db2.gz MSRNHVLXJQFZPJ-UHFFFAOYSA-N 1 0 494.665 3.783 50 0 JHAARO O=C(CC[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc(N2CCCC2=O)cc1 ZINC000014329214 555794722 /nfs/dbraw/zinc/79/47/22/555794722.db2.gz PNJXUDLWLSFDRD-UHFFFAOYSA-N 1 0 477.561 3.508 50 0 JHAARO O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(Nc3cc[nH+]cc3)nn2)CC1 ZINC000011698023 555804474 /nfs/dbraw/zinc/80/44/74/555804474.db2.gz HFJDKGSUZXUPOB-UHFFFAOYSA-N 1 0 472.574 3.793 50 0 JHAARO COc1ccc(-c2noc(CSCC(=O)NCCC[N@H+](C)Cc3ccccc3)n2)cc1OC ZINC000020557121 555808920 /nfs/dbraw/zinc/80/89/20/555808920.db2.gz OPUFYPLYNROCKW-UHFFFAOYSA-N 1 0 470.595 3.625 50 0 JHAARO COC(=O)CC[C@H]1C[N@H+](Cc2ccc(F)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000011783737 555814852 /nfs/dbraw/zinc/81/48/52/555814852.db2.gz MIDJTJURYYWYSQ-XUZZJYLKSA-N 1 0 457.565 3.931 50 0 JHAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]Cc4cccc(F)c4F)CC3)cc2)CC1 ZINC000011785590 555817978 /nfs/dbraw/zinc/81/79/78/555817978.db2.gz HGMDOAQQVWDUAO-UHFFFAOYSA-N 1 0 486.563 3.638 50 0 JHAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1ccc(OC)c(OC)c1)CC2 ZINC000014531463 555818662 /nfs/dbraw/zinc/81/86/62/555818662.db2.gz YGHBXFDGRXFNJA-UHFFFAOYSA-N 1 0 481.593 3.539 50 0 JHAARO CC[NH+]1CCC(N2CC(=O)N(C(C)C)C[C@H](OCc3ccc(OC(F)(F)F)cc3)C2)CC1 ZINC000014534780 555823571 /nfs/dbraw/zinc/82/35/71/555823571.db2.gz YNTOYRKZPKTAPY-OAQYLSRUSA-N 1 0 457.537 3.507 50 0 JHAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NC[C@H]2CCCO2)C[N@@H+](CCc2ccccc2)C1 ZINC000014538885 555828666 /nfs/dbraw/zinc/82/86/66/555828666.db2.gz WNOWUDSIVACLEP-ZWEKWIFMSA-N 1 0 475.633 3.590 50 0 JHAARO COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CC[N@@H+](Cc1ccc(C)c(C)c1)CC2 ZINC000020599410 555840953 /nfs/dbraw/zinc/84/09/53/555840953.db2.gz BLNSNPBOKIHKKJ-UHFFFAOYSA-N 1 0 451.592 3.524 50 0 JHAARO O=C(C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N1CC[NH+](C2CCCC2)CC1 ZINC000020599565 555841335 /nfs/dbraw/zinc/84/13/35/555841335.db2.gz NVAVGJUKKVYOFA-PMERELPUSA-N 1 0 485.628 3.990 50 0 JHAARO CCOc1ccccc1C[N@H+]1CCc2nnc([C@H](C)NC(=O)c3cc(F)ccc3F)n2CC1 ZINC000020600774 555841597 /nfs/dbraw/zinc/84/15/97/555841597.db2.gz YBDBVLNCOGLQCW-INIZCTEOSA-N 1 0 455.509 3.504 50 0 JHAARO COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2cccc(OC)c2)CC3)o1 ZINC000015001071 555845903 /nfs/dbraw/zinc/84/59/03/555845903.db2.gz SZNDLMMFSUWEFY-JOCHJYFZSA-N 1 0 481.597 3.602 50 0 JHAARO CCC1(CC)C[C@H]1C(=O)N1CCC(Oc2ccc(C(=O)NCC[NH+](C)C)cc2Cl)CC1 ZINC000011873979 555847914 /nfs/dbraw/zinc/84/79/14/555847914.db2.gz FXMJYQYHIIROEM-IBGZPJMESA-N 1 0 450.023 3.828 50 0 JHAARO CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)[C@H]1c1ccccc1OC ZINC000021131720 555849851 /nfs/dbraw/zinc/84/98/51/555849851.db2.gz MVGUFCGVNSPWCP-ATIYNZHBSA-N 1 0 479.625 3.561 50 0 JHAARO Cc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2cnc(-c4ccccc4)s2)CC3)cc1 ZINC000011910923 555858592 /nfs/dbraw/zinc/85/85/92/555858592.db2.gz RNTAUBXADCQYAE-UHFFFAOYSA-N 1 0 472.618 3.741 50 0 JHAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(OC)c(O)c2)CCO3)C1 ZINC000011969026 555872905 /nfs/dbraw/zinc/87/29/05/555872905.db2.gz XUKFWSXXEMQEQW-QHCPKHFHSA-N 1 0 481.637 3.876 50 0 JHAARO CC(=O)Nc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)NCCc3nc4ccccc4n3C)CC2)s1 ZINC000011974190 555875268 /nfs/dbraw/zinc/87/52/68/555875268.db2.gz DHCMSFZFYYMPRV-IBGZPJMESA-N 1 0 465.623 3.554 50 0 JHAARO CN(C)S(=O)(=O)Nc1ccc(N2CCC([NH2+]Cc3csc(-c4cccs4)n3)CC2)cc1 ZINC000011997552 555879442 /nfs/dbraw/zinc/87/94/42/555879442.db2.gz WYXNIMVRSFFBGY-UHFFFAOYSA-N 1 0 477.681 3.849 50 0 JHAARO Cn1nccc1C(=O)NC[C@H]1CCC2(CC[NH+](Cc3ccc(OCc4ccccc4)cc3)CC2)O1 ZINC000012036299 555889416 /nfs/dbraw/zinc/88/94/16/555889416.db2.gz NNNRRMFISQPHNA-RUZDIDTESA-N 1 0 474.605 3.943 50 0 JHAARO COc1cc(C(=O)N(CC[NH+](C)C)Cc2cc3cccc(C)c3nc2N(C)C)cc(OC)c1OC ZINC000012038423 555891320 /nfs/dbraw/zinc/89/13/20/555891320.db2.gz CZZFNZPVGMFJCF-UHFFFAOYSA-N 1 0 480.609 3.839 50 0 JHAARO CCOc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3cc(OC)ccc3OC)CC2)CC1 ZINC000022241823 555895377 /nfs/dbraw/zinc/89/53/77/555895377.db2.gz HMBAPKIKXNFMNG-UHFFFAOYSA-N 1 0 467.610 3.663 50 0 JHAARO Cc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc21 ZINC000012140966 555920492 /nfs/dbraw/zinc/92/04/92/555920492.db2.gz UXUBNSZYDNDISS-UHFFFAOYSA-N 1 0 450.564 3.857 50 0 JHAARO CCOC(=O)N1CCC([NH2+]C2CCN(c3ccc(CC(=O)NCc4ccccc4)cc3)CC2)CC1 ZINC000012151835 555925214 /nfs/dbraw/zinc/92/52/14/555925214.db2.gz QOQKVMBJHTUTBI-UHFFFAOYSA-N 1 0 478.637 3.725 50 0 JHAARO O=C(NCc1cccnc1)c1ccc(N2CCC([NH2+]C[C@H]3CCc4ccccc4O3)CC2)cc1 ZINC000012167807 555933716 /nfs/dbraw/zinc/93/37/16/555933716.db2.gz HRDRMNJEUHADLU-AREMUKBSSA-N 1 0 456.590 3.964 50 0 JHAARO O=C(Cc1ccccc1)NCc1nnc2n1CC[N@@H+](Cc1cccc(Oc3ccccc3)c1)CC2 ZINC000012190507 555937396 /nfs/dbraw/zinc/93/73/96/555937396.db2.gz PWIFVTSZCCGUNF-UHFFFAOYSA-N 1 0 467.573 3.988 50 0 JHAARO Cc1cc(C)cc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CC[NH+](C)C)C3=O)CC2)c1 ZINC000012191088 555938212 /nfs/dbraw/zinc/93/82/12/555938212.db2.gz MJSPMGTUHRFRKQ-LJAQVGFWSA-N 1 0 490.648 3.641 50 0 JHAARO C/C(=C\c1ccccc1)C[NH+]1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000012342822 555955562 /nfs/dbraw/zinc/95/55/62/555955562.db2.gz YQBOZKPAGIVSAR-OQKWZONESA-N 1 0 461.606 3.875 50 0 JHAARO C[N@H+](CCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21)C1CCCCC1 ZINC000015722231 555956891 /nfs/dbraw/zinc/95/68/91/555956891.db2.gz OMROCLXDMJMTBI-UHFFFAOYSA-N 1 0 474.671 3.587 50 0 JHAARO CC(C)[N@H+](CCCNC(=O)[C@@H]1CCCN(c2nnc(-n3cccc3)s2)C1)Cc1ccccc1 ZINC000015728141 555967817 /nfs/dbraw/zinc/96/78/17/555967817.db2.gz KMRPMKZPQBDYEI-JOCHJYFZSA-N 1 0 466.655 3.962 50 0 JHAARO COc1ccc(COC[C@H](O)C[NH+]2CCN(Cc3csc4ccccc34)CC2)cc1OC ZINC000022912350 555968102 /nfs/dbraw/zinc/96/81/02/555968102.db2.gz JDVYCUAGGKDMPJ-OAQYLSRUSA-N 1 0 456.608 3.614 50 0 JHAARO COc1ccccc1C[NH+]1CCC(CNS(=O)(=O)c2ccc3c(c2)NC(=O)C[C@H](C)S3)CC1 ZINC000015730986 555973493 /nfs/dbraw/zinc/97/34/93/555973493.db2.gz VCPZPFZNJZVMGX-KRWDZBQOSA-N 1 0 489.663 3.709 50 0 JHAARO O[C@@H](COC(c1ccccc1)c1ccccc1)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022924891 555977090 /nfs/dbraw/zinc/97/70/90/555977090.db2.gz GRJRQMQJWJLTNA-RUZDIDTESA-N 1 0 460.574 3.700 50 0 JHAARO CC[NH+]1CCN(Cc2ccc(NC(=O)CN3C(=O)CCc4cc(Br)ccc43)cc2)CC1 ZINC000022937935 555991046 /nfs/dbraw/zinc/99/10/46/555991046.db2.gz MPOVTELYSCWKSZ-UHFFFAOYSA-N 1 0 485.426 3.505 50 0 JHAARO CC(C)N1C[C@H]([NH2+]Cc2cccc3ccccc32)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 ZINC000023358655 556048374 /nfs/dbraw/zinc/04/83/74/556048374.db2.gz RYIZHHPVCUXWFQ-NOZRDPDXSA-N 1 0 459.590 3.868 50 0 JHAARO COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)c1 ZINC000015882013 556054470 /nfs/dbraw/zinc/05/44/70/556054470.db2.gz RUWCRWSXIKTRCS-XMMPIXPASA-N 1 0 459.546 3.717 50 0 JHAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 ZINC000015943245 556078618 /nfs/dbraw/zinc/07/86/18/556078618.db2.gz DRQJOBTXKFBZIS-WOJBJXKFSA-N 1 0 467.662 3.538 50 0 JHAARO Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3ccc(N4CC[NH+](C)CC4)nc3)c2)cc1 ZINC000012583596 556080799 /nfs/dbraw/zinc/08/07/99/556080799.db2.gz QYFNVYIWQFRNIU-UHFFFAOYSA-N 1 0 479.606 3.503 50 0 JHAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015968566 556094541 /nfs/dbraw/zinc/09/45/41/556094541.db2.gz YMHOBMDDUHXZBH-IDCDSMMUSA-N 1 0 499.998 3.854 50 0 biogenic JHAARO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 ZINC000015971813 556096933 /nfs/dbraw/zinc/09/69/33/556096933.db2.gz XHRDLHFNGOLTQE-IMBSWCNGSA-N 1 0 496.954 3.989 50 0 JHAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1 ZINC000023883394 556098928 /nfs/dbraw/zinc/09/89/28/556098928.db2.gz LWXYQRRQYBARLJ-UHFFFAOYSA-N 1 0 468.623 3.844 50 0 JHAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]21 ZINC000016011667 556110629 /nfs/dbraw/zinc/11/06/29/556110629.db2.gz GNJAHZIZGIPPGZ-DYXJYMTDSA-N 1 0 476.385 3.672 50 0 JHAARO COc1cccc([C@H](CNC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)[NH+](C)C)c1 ZINC000012923381 556141979 /nfs/dbraw/zinc/14/19/79/556141979.db2.gz VVCAOAKWVFBOBO-DEOSSOPVSA-N 1 0 457.530 3.524 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1 ZINC000012923735 556142227 /nfs/dbraw/zinc/14/22/27/556142227.db2.gz PFDBIFYXKVZHJM-QFIPXVFZSA-N 1 0 472.010 3.851 50 0 JHAARO CC(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)[NH+](C)C ZINC000024923992 556163567 /nfs/dbraw/zinc/16/35/67/556163567.db2.gz SDPUMXSUWLIEBZ-LJQANCHMSA-N 1 0 468.417 3.566 50 0 JHAARO COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)NC[C@H](c1ccccc1OC)[NH+]1CCCC1 ZINC000012975155 556167260 /nfs/dbraw/zinc/16/72/60/556167260.db2.gz SHQSPODCOAIIQV-FCHUYYIVSA-N 1 0 485.650 3.509 50 0 JHAARO O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1)OCc1ccccc1 ZINC000025052488 556175148 /nfs/dbraw/zinc/17/51/48/556175148.db2.gz JNJDQGFTIYNYPM-CLJLJLNGSA-N 1 0 457.574 3.915 50 0 JHAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000017167262 556230371 /nfs/dbraw/zinc/23/03/71/556230371.db2.gz HFHGFUWYQQRYPV-CFRBSIFHSA-N 1 0 483.543 3.751 50 0 JHAARO CCCCN(C(=O)C[N@H+](C)C(c1ccccc1)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000013041249 556246208 /nfs/dbraw/zinc/24/62/08/556246208.db2.gz KISPNQXBZOAMMV-UHFFFAOYSA-N 1 0 491.636 3.629 50 0 JHAARO CCOC(=O)C1CC[NH+]([C@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 ZINC000017296962 556252206 /nfs/dbraw/zinc/25/22/06/556252206.db2.gz OMFKLNVRVXOQSC-AREMUKBSSA-N 1 0 491.588 3.679 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)[NH+]2CCCCC2)cc1 ZINC000013070289 556267349 /nfs/dbraw/zinc/26/73/49/556267349.db2.gz ZZVQQYUNYBQYRC-XMMPIXPASA-N 1 0 473.639 3.681 50 0 JHAARO Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)cc1 ZINC000027496819 556280838 /nfs/dbraw/zinc/28/08/38/556280838.db2.gz WOQHDLROTFOYQO-VXKWHMMOSA-N 1 0 461.628 3.624 50 0 JHAARO C[NH+]1CCC2(CC1)C[C@H](NS(=O)(=O)c1ccc(Br)s1)c1ccccc1O2 ZINC000013112557 556314188 /nfs/dbraw/zinc/31/41/88/556314188.db2.gz GYMOXNGPWHZETH-AWEZNQCLSA-N 1 0 457.415 3.777 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)C[C@H](C)c2ccccc2)c1 ZINC000018835124 556324523 /nfs/dbraw/zinc/32/45/23/556324523.db2.gz FRQFIPJIQTUWHV-NRFANRHFSA-N 1 0 486.682 3.991 50 0 JHAARO COc1ccc([C@]2(CC(=O)N3CC[NH+](C4CCCCC4)CC3)CC(=O)N(CCC(C)C)C2=O)cc1 ZINC000019745185 556365898 /nfs/dbraw/zinc/36/58/98/556365898.db2.gz UREXXIYVSRCHNK-NDEPHWFRSA-N 1 0 483.653 3.605 50 0 JHAARO COCCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2cccc(Oc3ccccc3)c2)CN1C1Cc2ccccc2C1 ZINC000032576326 556445564 /nfs/dbraw/zinc/44/55/64/556445564.db2.gz UWHDXBFQWGGZDH-SVEHJYQDSA-N 1 0 485.628 3.941 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)Nc4ccccc4F)c[nH]3)c(C)c2)CC1 ZINC000032932529 556547423 /nfs/dbraw/zinc/54/74/23/556547423.db2.gz LDTPHNJRFBVDDS-UHFFFAOYSA-N 1 0 485.585 3.657 50 0 JHAARO COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000008601353 562945692 /nfs/dbraw/zinc/94/56/92/562945692.db2.gz KIGLQGYAVBZEDA-NRFANRHFSA-N 1 0 456.926 3.961 50 0 JHAARO OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)CN(Cc2cccc4nccnc24)CCO3)CC1 ZINC000055035752 563205941 /nfs/dbraw/zinc/20/59/41/563205941.db2.gz QWQNFZDTLICJPG-UHFFFAOYSA-N 1 0 481.600 3.903 50 0 JHAARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3)C2=O)cc1 ZINC000008714580 569596252 /nfs/dbraw/zinc/59/62/52/569596252.db2.gz AXBKJVZYNIYCEX-PGMHBOJBSA-N 1 0 481.574 3.860 50 0 JHAARO CCn1nc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c2ccccc2c1=O ZINC000057336112 569599009 /nfs/dbraw/zinc/59/90/09/569599009.db2.gz QDSROCARYBAUCR-UHFFFAOYSA-N 1 0 467.573 3.991 50 0 JHAARO O=C(CSCc1nnc(C(=O)Nc2cccc(F)c2)s1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000032987266 569609392 /nfs/dbraw/zinc/60/93/92/569609392.db2.gz IYGHFBQHSQRQLY-UHFFFAOYSA-N 1 0 499.637 3.944 50 0 JHAARO CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@]21O ZINC000061996983 569609632 /nfs/dbraw/zinc/60/96/32/569609632.db2.gz ZIXDIMQUKHSJHV-DILCGNMASA-N 1 0 477.045 3.740 50 0 biogenic JHAARO O=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000032995294 569610243 /nfs/dbraw/zinc/61/02/43/569610243.db2.gz JFZDTOLJUTWNOL-UHFFFAOYSA-N 1 0 463.607 3.894 50 0 JHAARO COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3cc(F)ccc3N3CC[NH+](C)CC3)o2)cc1 ZINC000062591860 569612447 /nfs/dbraw/zinc/61/24/47/569612447.db2.gz VJDTYSCIGYYZCY-INIZCTEOSA-N 1 0 485.585 3.606 50 0 JHAARO Cc1sc(-c2nc(-c3cccc(F)c3)no2)cc1S(=O)(=O)NCC[NH+]1CCC(C)CC1 ZINC000064450532 569617243 /nfs/dbraw/zinc/61/72/43/569617243.db2.gz JNLNHWWUDRAOLN-UHFFFAOYSA-N 1 0 464.588 3.923 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@H]1CCCN(c2nc(=O)c3scc(-c4ccccc4)c3[nH]2)C1 ZINC000064611679 569623055 /nfs/dbraw/zinc/62/30/55/569623055.db2.gz VIKHHTFZAPHNDT-IBGZPJMESA-N 1 0 467.639 3.716 50 0 JHAARO CC[NH+](CC)CCCNC(=O)CN(C)c1nn2c(nc(-c3ccccc3)c2NC(C)(C)C)s1 ZINC000064704338 569624847 /nfs/dbraw/zinc/62/48/47/569624847.db2.gz PMFJQJAYPAFDQN-UHFFFAOYSA-N 1 0 471.675 3.953 50 0 JHAARO CCn1c2c(C(=O)Nc3cccc(C)c3C)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835909 569636535 /nfs/dbraw/zinc/63/65/35/569636535.db2.gz WNENOZMJPOFXAB-UHFFFAOYSA-N 1 0 455.562 3.943 50 0 JHAARO Cc1ccc(Cn2c3ccccc3nc(N3CCC(C(=O)NCCC[NH+]4CCCC4)CC3)c2=O)cc1 ZINC000064873926 569641260 /nfs/dbraw/zinc/64/12/60/569641260.db2.gz VROURGDHZPFSHU-UHFFFAOYSA-N 1 0 487.648 3.572 50 0 JHAARO COc1ccc(C[N@@H+]2CCCN(c3ccc(NC(=O)C(C)(C)C)cn3)CC2)c(OC)c1OC ZINC000034681856 569643462 /nfs/dbraw/zinc/64/34/62/569643462.db2.gz XIIPMTSGUAFPRT-UHFFFAOYSA-N 1 0 456.587 3.804 50 0 JHAARO Cc1nc2onc(-c3cccc(F)c3)c2c(OCC(=O)NCCC[N@@H+]2CCc3ccccc3C2)n1 ZINC000065024855 569650086 /nfs/dbraw/zinc/65/00/86/569650086.db2.gz AXNXQUGKJGEIOA-UHFFFAOYSA-N 1 0 475.524 3.676 50 0 JHAARO CC(C)(C)c1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)NC3CCCCC3)c2)cc1 ZINC000065025279 569650471 /nfs/dbraw/zinc/65/04/71/569650471.db2.gz NVAXELXMKOYDIK-UHFFFAOYSA-N 1 0 499.681 3.652 50 0 JHAARO COc1ccccc1C(=O)Nc1cnc(N2CC[NH2+]CC2)c(C(=O)N(CC(C)C)CC(C)C)c1 ZINC000065025418 569650699 /nfs/dbraw/zinc/65/06/99/569650699.db2.gz TUSOEOUREAWZPL-UHFFFAOYSA-N 1 0 467.614 3.506 50 0 JHAARO O=C(CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000065062041 569655636 /nfs/dbraw/zinc/65/56/36/569655636.db2.gz BWGHMRDBLGDFNR-UHFFFAOYSA-N 1 0 496.098 3.757 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc2n(n1)CCN(Cc1c(Cl)cccc1Cl)C2=O ZINC000034811701 569662007 /nfs/dbraw/zinc/66/20/07/569662007.db2.gz FRIQRRWYCXIGCM-MRXNPFEDSA-N 1 0 478.424 3.840 50 0 JHAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000065614876 569676216 /nfs/dbraw/zinc/67/62/16/569676216.db2.gz WFCJQSSUIYJBTL-FCHUYYIVSA-N 1 0 455.986 3.907 50 0 JHAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000065614866 569676287 /nfs/dbraw/zinc/67/62/87/569676287.db2.gz WFCJQSSUIYJBTL-YADHBBJMSA-N 1 0 455.986 3.907 50 0 JHAARO Cc1ccc(-c2ccc(N3CCC[C@@H](C(=O)NCC[N@@H+]4CCc5ccccc5C4)C3)nn2)cc1 ZINC000035398141 569688818 /nfs/dbraw/zinc/68/88/18/569688818.db2.gz LYDNODXNBPAXHH-RUZDIDTESA-N 1 0 455.606 3.843 50 0 JHAARO Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3ccc(C[N@@H+]4CCC[C@@H](C(N)=O)C4)cc3)CCCC2)c1 ZINC000068832118 569692323 /nfs/dbraw/zinc/69/23/23/569692323.db2.gz ODWMHEUFTIWJHD-JOCHJYFZSA-N 1 0 497.661 3.726 50 0 JHAARO Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(CC(=O)NCC[NH+]2CCCCC2)CC1 ZINC000035454706 569697527 /nfs/dbraw/zinc/69/75/27/569697527.db2.gz YUDNZAADZIIDBV-UHFFFAOYSA-N 1 0 454.640 3.963 50 0 JHAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1cc(-c2nc(-c3ccc(F)cc3)no2)sc1C ZINC000035512498 569698501 /nfs/dbraw/zinc/69/85/01/569698501.db2.gz ONKDENSLVBAPTO-MRXNPFEDSA-N 1 0 450.561 3.675 50 0 JHAARO Cc1cc(=O)oc2c3c(cc(OCC(=O)NC[C@@H]4CCC[N@@H+]5CCCC[C@H]45)c12)OC(C)(C)CC3 ZINC000079188508 569707072 /nfs/dbraw/zinc/70/70/72/569707072.db2.gz FFWIPDNCIPMYOP-AZUAARDMSA-N 1 0 468.594 3.965 50 0 biogenic JHAARO O=C(CN1CCC[C@H]1Cc1ccccc1Cl)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000084502439 569709219 /nfs/dbraw/zinc/70/92/19/569709219.db2.gz NJVOADGLFPXYGK-LEWJYISDSA-N 1 0 453.048 3.695 50 0 JHAARO COc1ccccc1N1CC[NH+](CCCNC(=O)c2cc3ccc4ccc(C)nc4c3[nH]2)CC1 ZINC000085577780 569711008 /nfs/dbraw/zinc/71/10/08/569711008.db2.gz QRXDNAXPKLKUEL-UHFFFAOYSA-N 1 0 457.578 3.975 50 0 JHAARO COc1ccc(OCC(=O)Nc2ccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)cc2)cc1 ZINC000085879867 569716465 /nfs/dbraw/zinc/71/64/65/569716465.db2.gz SWNACPXGMBBQDV-GBXCKJPGSA-N 1 0 451.567 3.707 50 0 biogenic JHAARO CC(C)NC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@H]12 ZINC000035908099 569723933 /nfs/dbraw/zinc/72/39/33/569723933.db2.gz NAYZNTXGXVJWJY-FYYLOGMGSA-N 1 0 461.528 3.972 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)N(CC)C(=O)N[C@H]1c1ccc(F)cc1 ZINC000035991550 569744480 /nfs/dbraw/zinc/74/44/80/569744480.db2.gz NZLRWPVSHKLATC-VWLOTQADSA-N 1 0 480.584 3.547 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000036256894 569758818 /nfs/dbraw/zinc/75/88/18/569758818.db2.gz QBDMXLHSCBAFKB-PXDATVDWSA-N 1 0 472.649 3.523 50 0 JHAARO COC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2cc(C)ccc2C)CC1 ZINC000036340320 569763746 /nfs/dbraw/zinc/76/37/46/569763746.db2.gz FJUXTBLOKYGWNP-VWLOTQADSA-N 1 0 460.622 3.789 50 0 JHAARO COCC[NH+]1CCN(c2nc3nn(-c4cccc(F)c4)c(N)c3c(-c3ccc(Cl)cc3)n2)CC1 ZINC000037357981 569783645 /nfs/dbraw/zinc/78/36/45/569783645.db2.gz HFKICPOGPDNOBD-UHFFFAOYSA-N 1 0 481.963 3.626 50 0 JHAARO Cc1cs/c(=N\C(=O)c2ccccc2Cl)n1Cc1ccc(C(=O)NCC[NH+](C)C)cc1 ZINC000037427791 569789575 /nfs/dbraw/zinc/78/95/75/569789575.db2.gz FLPIXBQFSHCLLA-RWEWTDSWSA-N 1 0 456.999 3.592 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000106535646 569854291 /nfs/dbraw/zinc/85/42/91/569854291.db2.gz JJHRXZGFKLPUEV-LYXWCMDISA-N 1 0 453.901 3.527 50 0 JHAARO COc1ccccc1[C@H](CNC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)[NH+]1CCCCC1 ZINC000107492245 569856443 /nfs/dbraw/zinc/85/64/43/569856443.db2.gz JPLXCIWZSUYHRD-WMIMKTLMSA-N 1 0 481.637 3.704 50 0 JHAARO C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1ccc(-n2ccnc2)cc1 ZINC000108891703 569859778 /nfs/dbraw/zinc/85/97/78/569859778.db2.gz MOLHHJSGTWTZGX-RTBURBONSA-N 1 0 452.580 3.926 50 0 JHAARO O=C1Nc2c(cccc2Cl)[C@@]12[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000138114236 569865693 /nfs/dbraw/zinc/86/56/93/569865693.db2.gz XHDWXUHYPICKIX-QNFHRHJVSA-N 1 0 486.753 3.534 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](O)COC(C)C ZINC000169681679 569870798 /nfs/dbraw/zinc/87/07/98/569870798.db2.gz NXBWNZQLVIBNQH-NFBKMPQASA-N 1 0 478.630 3.890 50 0 JHAARO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)[N@H+](CC3CCCCC3)C2)nn1 ZINC000209188275 569875949 /nfs/dbraw/zinc/87/59/49/569875949.db2.gz JROHFOLLKDUPAV-FPOVZHCZSA-N 1 0 493.530 3.596 50 0 JHAARO FC(F)(F)c1ccc(N2CC[NH+](C3CCN(C[C@H]4COc5ccccc5O4)CC3)CC2)nc1 ZINC000240122683 570052838 /nfs/dbraw/zinc/05/28/38/570052838.db2.gz WGXHLKRHMPJGAM-FQEVSTJZSA-N 1 0 462.516 3.527 50 0 JHAARO COc1ccccc1[C@H](CNC(=O)[C@H](CC(C)C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)[NH+]1CCCCC1 ZINC000241135460 570053188 /nfs/dbraw/zinc/05/31/88/570053188.db2.gz JPLXCIWZSUYHRD-HTDNTCHWSA-N 1 0 481.637 3.704 50 0 JHAARO CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2S(=O)(=O)c2ccc(C)cc2Cl)CC1 ZINC000248016419 570072824 /nfs/dbraw/zinc/07/28/24/570072824.db2.gz DDUZAMCARNMKPS-QIJUGHKUSA-N 1 0 482.090 3.913 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000252015590 570079776 /nfs/dbraw/zinc/07/97/76/570079776.db2.gz VJYHLEUEKVPNLU-KCOOYEKVSA-N 1 0 470.356 3.987 50 0 JHAARO COc1cc2c(cc1OC)C[N@H+](C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@@H]31)[C@@H](C)C2 ZINC000252694020 570094654 /nfs/dbraw/zinc/09/46/54/570094654.db2.gz HEAXKDZPAXOEMH-RQMZEXTKSA-N 1 0 455.595 3.735 50 0 biogenic JHAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 ZINC000253486914 570099719 /nfs/dbraw/zinc/09/97/19/570099719.db2.gz BALSSSKUZWURQG-KVOKEACQSA-N 1 0 498.489 3.614 50 0 JHAARO Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)NCC(C)(C)C[NH+](C)C)CC3)cs2)cc1 ZINC000006245490 194422133 /nfs/dbraw/zinc/42/21/33/194422133.db2.gz SIWMPTZHSUQDOP-UHFFFAOYSA-N 1 0 457.644 3.751 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1 ZINC000009432643 194777716 /nfs/dbraw/zinc/77/77/16/194777716.db2.gz AQRRKROYVNHXAM-XZOQPEGZSA-N 1 0 457.640 3.913 50 0 JHAARO Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](Cc3ccccc3)[NH+](C)C)cc2)cc1 ZINC000012734405 195099879 /nfs/dbraw/zinc/09/98/79/195099879.db2.gz AVXSZVFZDDCMJR-HSZRJFAPSA-N 1 0 451.592 3.699 50 0 JHAARO C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NCC(C)(C)[NH+]3CCCCC3)ccc2Cl)C1 ZINC000012765624 195113324 /nfs/dbraw/zinc/11/33/24/195113324.db2.gz LNEPTGGVWFVFBC-QGZVFWFLSA-N 1 0 456.052 3.755 50 0 JHAARO CCC(CC)[C@@H](CNC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)[NH+]1CCOCC1 ZINC000012878034 195167160 /nfs/dbraw/zinc/16/71/60/195167160.db2.gz PKLAKTIOIDIOTF-IEBWSBKVSA-N 1 0 473.561 3.762 50 0 JHAARO O[C@H](COc1ccc(Br)cc1)C[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000012863764 195160423 /nfs/dbraw/zinc/16/04/23/195160423.db2.gz BTOIQVDJRDQFLN-KRWDZBQOSA-N 1 0 474.321 3.815 50 0 JHAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 ZINC000020725202 195207294 /nfs/dbraw/zinc/20/72/94/195207294.db2.gz HNJDBKCEIXKLIJ-FQEVSTJZSA-N 1 0 457.977 3.903 50 0 JHAARO CCC[NH+]1CCN([C@H]2CCc3c(sc4ncn(CCc5cccc(OC)c5)c(=O)c43)C2)CC1 ZINC000020999100 195265474 /nfs/dbraw/zinc/26/54/74/195265474.db2.gz XTCXZSZVCAGFKD-FQEVSTJZSA-N 1 0 466.651 3.594 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)c3cccc(NC(=O)C4=CSCCO4)c3)CC2)c1 ZINC000021019528 195267159 /nfs/dbraw/zinc/26/71/59/195267159.db2.gz ACDQCPBTYRFAHL-UHFFFAOYSA-N 1 0 494.661 3.789 50 0 JHAARO CC(=O)N1CCCSc2ccc(S(=O)(=O)N3CCC(C[N@@H+]4CCc5ccccc5C4)CC3)cc21 ZINC000021154553 195284629 /nfs/dbraw/zinc/28/46/29/195284629.db2.gz ZJJKZLJGYKNKEJ-UHFFFAOYSA-N 1 0 499.702 3.994 50 0 JHAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCCc4ccc(OC)cc4OC)c(C)c32)CC1 ZINC000021926800 195334707 /nfs/dbraw/zinc/33/47/07/195334707.db2.gz DQYCYNBANGVCMN-UHFFFAOYSA-N 1 0 483.638 3.521 50 0 JHAARO C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058157433 195367332 /nfs/dbraw/zinc/36/73/32/195367332.db2.gz ODMUHLLGFBKAMT-WOJBJXKFSA-N 1 0 473.568 3.544 50 0 JHAARO C[C@@H]([NH2+]Cc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000058160582 195368646 /nfs/dbraw/zinc/36/86/46/195368646.db2.gz QOCUHIQYNAJNFR-OAHLLOKOSA-N 1 0 453.967 3.771 50 0 JHAARO Cn1nc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c2ccccc2c1=O ZINC000058161309 195369066 /nfs/dbraw/zinc/36/90/66/195369066.db2.gz SEOSKSQWLOJINE-UHFFFAOYSA-N 1 0 453.546 3.508 50 0 JHAARO CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)c1 ZINC000014242021 519732824 /nfs/dbraw/zinc/73/28/24/519732824.db2.gz ZBQHYUWOKJQAGC-UHFFFAOYSA-N 1 0 456.052 3.945 50 0 JHAARO CCC[NH+]1CCN(CCNC(=O)c2ccc(Nc3ccc(-c4cccc(C)c4)nn3)cc2)CC1 ZINC000033256966 519858264 /nfs/dbraw/zinc/85/82/64/519858264.db2.gz WNGPNDHYFKAKQP-UHFFFAOYSA-N 1 0 458.610 3.953 50 0 JHAARO CCCCN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121170 520392246 /nfs/dbraw/zinc/39/22/46/520392246.db2.gz BXOXFEHWBFCAKO-UHFFFAOYSA-N 1 0 486.682 3.968 50 0 JHAARO CC[NH+](CC)CCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)Nc3ccccc3C)no2)cc1 ZINC000033277890 520683402 /nfs/dbraw/zinc/68/34/02/520683402.db2.gz WFTWPUFPNDIFQS-UHFFFAOYSA-N 1 0 478.597 3.823 50 0 JHAARO CCOC(=O)N1CCN(C(=O)[C@H]2CC23CC[NH+]([C@@H](C)CCc2c[nH]c4ccccc24)CC3)CC1 ZINC000014991847 520949995 /nfs/dbraw/zinc/94/99/95/520949995.db2.gz PPZGSQSOZAFRRP-NZQKXSOJSA-N 1 0 466.626 3.892 50 0 JHAARO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)N3CC[NH+](C4CCCCC4)CC3)CC2)c1C ZINC000045973885 521377417 /nfs/dbraw/zinc/37/74/17/521377417.db2.gz SVKZRZMXVKLSEC-UHFFFAOYSA-N 1 0 486.657 3.527 50 0 JHAARO CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC[C@@H](C)C3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033621 521410648 /nfs/dbraw/zinc/41/06/48/521410648.db2.gz MPVCXYFQMLWKHO-HXUWFJFHSA-N 1 0 484.666 3.722 50 0 JHAARO CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccs2)[NH+](C)C)cc1 ZINC000022759660 521498428 /nfs/dbraw/zinc/49/84/28/521498428.db2.gz JZDDTZRMDBVAMT-OAQYLSRUSA-N 1 0 457.621 3.996 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@H](O)COC ZINC000036309415 521535010 /nfs/dbraw/zinc/53/50/10/521535010.db2.gz NURVWNZHPAZHMX-UNMCSNQZSA-N 1 0 460.640 3.589 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)COCC ZINC000036309504 521536810 /nfs/dbraw/zinc/53/68/10/521536810.db2.gz GGJRHBRRDUBYHT-OFNKIYASSA-N 1 0 460.640 3.671 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C[C@@H](O)COC ZINC000036309288 521537350 /nfs/dbraw/zinc/53/73/50/521537350.db2.gz USIMAWVJMDFGEJ-NQIIRXRSSA-N 1 0 467.031 3.626 50 0 JHAARO CCC[NH+](CCC)CCCNC(=O)C[S@@](=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C ZINC000004437339 521646017 /nfs/dbraw/zinc/64/60/17/521646017.db2.gz XVLQKWUHSJTRNZ-MGBGTMOVSA-N 1 0 479.643 3.544 50 0 JHAARO CCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@@H](O)CN1CCOCC1 ZINC000036307750 521678395 /nfs/dbraw/zinc/67/83/95/521678395.db2.gz QKRVXCSHXLSTRO-QHCPKHFHSA-N 1 0 482.600 3.924 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2cccc([C@@H]3CCCN(C(=O)Nc4ccccc4)C3)c2)CC1 ZINC000033035793 521681425 /nfs/dbraw/zinc/68/14/25/521681425.db2.gz JGVCXCVOVWMRIF-RUZDIDTESA-N 1 0 477.653 3.856 50 0 JHAARO CC[NH+]1CCN([C@@H](c2ccc(F)cc2)c2c(O)cc(C)n(Cc3ccc(OC)cc3)c2=O)CC1 ZINC000023086493 521693364 /nfs/dbraw/zinc/69/33/64/521693364.db2.gz DIZBRSSVPPXAON-SANMLTNESA-N 1 0 465.569 3.785 50 0 JHAARO CC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309591 522991270 /nfs/dbraw/zinc/99/12/70/522991270.db2.gz UXEFLGCRXMHKNJ-KNQAVFIVSA-N 1 0 464.603 3.501 50 0 JHAARO C[N@H+](CCn1cc(C(=O)NCc2ccncc2)nn1)Cc1ccc(-c2ccccc2Cl)o1 ZINC000014976322 523000591 /nfs/dbraw/zinc/00/05/91/523000591.db2.gz IJLAUWXCYLWIIK-UHFFFAOYSA-N 1 0 450.930 3.649 50 0 JHAARO COCc1nnc(C(=O)Nc2ccc(C(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)cc2)s1 ZINC000033032164 523249406 /nfs/dbraw/zinc/24/94/06/523249406.db2.gz IXMHKRLLCVGJNZ-UHFFFAOYSA-N 1 0 493.633 3.621 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+]([C@@H](C)COC)CC2 ZINC000014748448 523290105 /nfs/dbraw/zinc/29/01/05/523290105.db2.gz CPUTXYSQWWLPPZ-FQEVSTJZSA-N 1 0 453.583 3.510 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1ccccc1)CC2 ZINC000014753282 523290265 /nfs/dbraw/zinc/29/02/65/523290265.db2.gz ZVILUBXLKATBIN-UHFFFAOYSA-N 1 0 451.567 3.531 50 0 JHAARO CN1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)[C@H]1c1cccs1 ZINC000020507880 523736598 /nfs/dbraw/zinc/73/65/98/523736598.db2.gz NBGXONBKYDIMSE-CLJLJLNGSA-N 1 0 488.657 3.593 50 0 JHAARO COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 ZINC000014746704 523801407 /nfs/dbraw/zinc/80/14/07/523801407.db2.gz MDPGWJUYLNYSKC-ZEQRLZLVSA-N 1 0 465.638 3.967 50 0 JHAARO COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CC[NH+](Cc3cccc(Cl)c3)CC2)C1=O ZINC000014992306 523806038 /nfs/dbraw/zinc/80/60/38/523806038.db2.gz QNLVCZVGJMITJY-SANMLTNESA-N 1 0 486.012 3.740 50 0 JHAARO CCc1cc2c(ncnc2N2CCC[C@@H](C(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)C2)s1 ZINC000033078425 523848300 /nfs/dbraw/zinc/84/83/00/523848300.db2.gz CZUKORCOAAEPJW-OAQYLSRUSA-N 1 0 498.741 3.927 50 0 JHAARO CCc1cc2c(ncnc2N2CCC[C@@H](C(=O)NCCCN3CC[NH+](C4CCCCC4)CC3)C2)s1 ZINC000033078489 523848746 /nfs/dbraw/zinc/84/87/46/523848746.db2.gz WMGXIKDNYUDLDM-OAQYLSRUSA-N 1 0 498.741 3.927 50 0 JHAARO CCc1cc2c(ncnc2N2CCC[C@H](C(=O)NCCCN3CC[NH+](C4CCCCC4)CC3)C2)s1 ZINC000033078490 523850154 /nfs/dbraw/zinc/85/01/54/523850154.db2.gz WMGXIKDNYUDLDM-NRFANRHFSA-N 1 0 498.741 3.927 50 0 JHAARO CCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1 ZINC000022917930 523861580 /nfs/dbraw/zinc/86/15/80/523861580.db2.gz OBPKVEWYJKGGJX-UHFFFAOYSA-N 1 0 457.622 3.955 50 0 JHAARO CC[C@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121234 523996804 /nfs/dbraw/zinc/99/68/04/523996804.db2.gz MCSIFCPFBMUCEI-SFHVURJKSA-N 1 0 472.655 3.723 50 0 JHAARO COc1ccc(C[NH+]2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3CC(C)C)cc1 ZINC000014741720 524025664 /nfs/dbraw/zinc/02/56/64/524025664.db2.gz LJFFQMBCROEZQO-UHFFFAOYSA-N 1 0 464.610 3.978 50 0 JHAARO CN(C(=O)C[NH+](C)C)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C(F)=C/c2ccccc2)CC1 ZINC000012281872 524041540 /nfs/dbraw/zinc/04/15/40/524041540.db2.gz OBTKPFBWWLEMGQ-IEUUHXEXSA-N 1 0 451.586 3.867 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)CCc1nnc(C(=O)Nc2cccc(Cl)c2)s1 ZINC000033062162 524099637 /nfs/dbraw/zinc/09/96/37/524099637.db2.gz IGGCFTJVJSXEES-OAHLLOKOSA-N 1 0 450.008 3.757 50 0 JHAARO C[C@H](CCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)c3ccccc3F)no2)cc1)[NH+]1CCCC1 ZINC000033273579 524190936 /nfs/dbraw/zinc/19/09/36/524190936.db2.gz XNBCUSPZUSIVGA-LJQANCHMSA-N 1 0 493.583 3.795 50 0 JHAARO C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)ccc2Cl)C1 ZINC000035287171 524243059 /nfs/dbraw/zinc/24/30/59/524243059.db2.gz SHOJSNDLNXSAJK-IERDGZPVSA-N 1 0 482.021 3.932 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)C3CCN(c4nc5ccccc5[nH]4)CC3)C[C@@H]2C)c1 ZINC000033071066 524556093 /nfs/dbraw/zinc/55/60/93/524556093.db2.gz ZKUZPNSGTVECBC-QFIPXVFZSA-N 1 0 474.653 3.805 50 0 JHAARO C[C@H](Cc1ccc2c(c1)OCO2)C[NH+]1CCC2(C[C@@H]2C(=O)NCCc2nc3ccccc3n2C)CC1 ZINC000012242576 524705835 /nfs/dbraw/zinc/70/58/35/524705835.db2.gz UGEMCZGDBJGXKP-IFMALSPDSA-N 1 0 488.632 3.942 50 0 JHAARO C[C@@H]1CCc2c(sc3nc(CCC(=O)NC4CC[NH+](Cc5ccccc5)CC4)[nH]c(=O)c32)C1 ZINC000021882427 524724823 /nfs/dbraw/zinc/72/48/23/524724823.db2.gz LWCTYYRGXZFRFV-QGZVFWFLSA-N 1 0 464.635 3.823 50 0 JHAARO C[C@@H](CNC(=O)c1cn(C)c2ccccc2c1=O)Oc1cccc(C[N@H+](C)Cc2ccoc2)c1 ZINC000012330966 524728820 /nfs/dbraw/zinc/72/88/20/524728820.db2.gz YHZWJXJZYYLRGC-IBGZPJMESA-N 1 0 459.546 3.961 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc12 ZINC000036067944 525076884 /nfs/dbraw/zinc/07/68/84/525076884.db2.gz YPNSPMAWYDCFFB-QMHWCDLVSA-N 1 0 465.642 3.955 50 0 JHAARO Cc1ccc(OCc2nnc(S[C@H](C)C(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)o2)cc1 ZINC000048324034 525452633 /nfs/dbraw/zinc/45/26/33/525452633.db2.gz CCPYQYNKGCODPL-UYAOXDASSA-N 1 0 452.580 3.828 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)c2)cc1F ZINC000012525825 525611321 /nfs/dbraw/zinc/61/13/21/525611321.db2.gz RVPBLHRTQNDJPR-QHCPKHFHSA-N 1 0 455.555 3.968 50 0 JHAARO COc1cccc(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCC[NH+](C)C)co2)c1 ZINC000036065718 525922206 /nfs/dbraw/zinc/92/22/06/525922206.db2.gz FKULIHMHNXZOSJ-UHFFFAOYSA-N 1 0 475.593 3.701 50 0 JHAARO COc1cccc(CN2C(=O)N(CCC(C)C)C3(CC[NH+](Cc4ccncc4)CC3)C2=O)c1 ZINC000014753414 525928381 /nfs/dbraw/zinc/92/83/81/525928381.db2.gz ZLUUBXKLGCIYTC-UHFFFAOYSA-N 1 0 450.583 3.935 50 0 JHAARO COc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c1OC ZINC000014965164 525933432 /nfs/dbraw/zinc/93/34/32/525933432.db2.gz XTBGXAHWOFVQHP-JOCHJYFZSA-N 1 0 494.588 3.842 50 0 JHAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCC[NH+]1CCCCCC1 ZINC000020417025 525991518 /nfs/dbraw/zinc/99/15/18/525991518.db2.gz MVDQMDDBUUKGAR-UHFFFAOYSA-N 1 0 463.626 3.967 50 0 JHAARO Cc1ccc(C(=O)N(C)CCc2noc(-c3ccc(C(=O)NCC[NH+]4CCCCC4)cc3)n2)cc1 ZINC000033273540 526057469 /nfs/dbraw/zinc/05/74/69/526057469.db2.gz CETZJXKISKNLEV-UHFFFAOYSA-N 1 0 475.593 3.575 50 0 JHAARO Cc1cc(=O)nc2c3ccccc3n([C@@H](C)C(=O)NCCC[N@H+](Cc3ccccc3)C(C)C)n21 ZINC000020464916 526145364 /nfs/dbraw/zinc/14/53/64/526145364.db2.gz YGXBWNXDDAKXJA-NRFANRHFSA-N 1 0 459.594 3.936 50 0 JHAARO Cc1ccc2c(c1)cc(C[NH+]1CCC(C(N)=O)(N3CCCCC3)CC1)c(=O)n2Cc1cccc(F)c1 ZINC000014985116 526217654 /nfs/dbraw/zinc/21/76/54/526217654.db2.gz GBAULJDFBRXAHS-UHFFFAOYSA-N 1 0 490.623 3.803 50 0 JHAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000020412451 526238444 /nfs/dbraw/zinc/23/84/44/526238444.db2.gz OENXBRAOGMLWJQ-BPSQKUDCSA-N 1 0 450.623 3.602 50 0 biogenic JHAARO O=C(C1CC[NH+](Cc2cccc(Cl)c2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000012463925 526302895 /nfs/dbraw/zinc/30/28/95/526302895.db2.gz ZHXLADFCRJETNM-UHFFFAOYSA-N 1 0 455.986 3.625 50 0 JHAARO O=C(CCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCCC[NH+]1CCCCCC1 ZINC000033062159 526662728 /nfs/dbraw/zinc/66/27/28/526662728.db2.gz FUJYUHADAGLTHC-UHFFFAOYSA-N 1 0 450.008 3.759 50 0 JHAARO O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000012429012 526710533 /nfs/dbraw/zinc/71/05/33/526710533.db2.gz IRODTOQLXXLUNV-UHFFFAOYSA-N 1 0 471.667 3.588 50 0 JHAARO O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1 ZINC000026401784 526715243 /nfs/dbraw/zinc/71/52/43/526715243.db2.gz LWFTUBZRLAGGEQ-JWQCQUIFSA-N 1 0 457.574 3.517 50 0 JHAARO O=C(COc1ccccc1)N1CCOc2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2C1 ZINC000014996046 526982704 /nfs/dbraw/zinc/98/27/04/526982704.db2.gz IJSAEICTLORZAJ-UHFFFAOYSA-N 1 0 457.574 3.809 50 0 JHAARO O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1ccccc1C[NH+]1CCCC1 ZINC000008848199 527030683 /nfs/dbraw/zinc/03/06/83/527030683.db2.gz BVKXXVSFCXUVML-UHFFFAOYSA-N 1 0 468.648 3.619 50 0 JHAARO Cn1cc(-c2cc3n(n2)CCCN3C(=O)CCC(=O)NCCC[NH+]2CCCCC2)c2ccccc21 ZINC000021533167 527132268 /nfs/dbraw/zinc/13/22/68/527132268.db2.gz SUFYPEDUHLEFKK-UHFFFAOYSA-N 1 0 476.625 3.551 50 0 JHAARO Cn1nc(C(=O)NCCCN2CC[NH+](C3CCCCC3)CC2)c2c1-c1ccccc1SC2 ZINC000035506743 527543788 /nfs/dbraw/zinc/54/37/88/527543788.db2.gz MHRORHSNOSNAGU-UHFFFAOYSA-N 1 0 453.656 3.763 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 ZINC000008591560 527668217 /nfs/dbraw/zinc/66/82/17/527668217.db2.gz KBRUYTFQLMMMJT-UHFFFAOYSA-N 1 0 490.558 3.883 50 0 JHAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)c1nnc(C(=O)Nc2cccc(Cl)c2)s1 ZINC000033060358 527674851 /nfs/dbraw/zinc/67/48/51/527674851.db2.gz GXQKYUWUZXZDCK-UHFFFAOYSA-N 1 0 455.971 3.622 50 0 JHAARO COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CC[N@@H+]4CCC[C@@H]4C3)n2)cc1 ZINC000000920543 553853578 /nfs/dbraw/zinc/85/35/78/553853578.db2.gz HHTPQGFGDMSKOS-MRXNPFEDSA-N 1 0 466.529 3.960 50 0 JHAARO COc1cc2c(cc1OC)[C@@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@H](c1ccccc1F)N(C)C2=O ZINC000004799400 554481351 /nfs/dbraw/zinc/48/13/51/554481351.db2.gz AEIYJYCUJACQTN-FTJBHMTQSA-N 1 0 497.611 3.992 50 0 JHAARO COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000008834891 554733313 /nfs/dbraw/zinc/73/33/13/554733313.db2.gz BEADZRNPNYSQPT-NRFANRHFSA-N 1 0 486.952 3.969 50 0 JHAARO COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1N1CCc2cc(OC)c(OC)cc2C1 ZINC000008856865 554753015 /nfs/dbraw/zinc/75/30/15/554753015.db2.gz STCFINHHCXKXIR-UPVQGACJSA-N 1 0 452.595 3.906 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)[NH+](C)C)cc1OC ZINC000009112578 554900155 /nfs/dbraw/zinc/90/01/55/554900155.db2.gz OBQFJISKUQDAPX-HSZRJFAPSA-N 1 0 497.617 3.562 50 0 JHAARO CC(C)CNS(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)c(Cl)cc1Cl ZINC000009120187 554912727 /nfs/dbraw/zinc/91/27/27/554912727.db2.gz WLOWAUBLGAKJRU-IBGZPJMESA-N 1 0 472.438 3.960 50 0 JHAARO Cc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000009129030 554926593 /nfs/dbraw/zinc/92/65/93/554926593.db2.gz GUQAXBSWAYPEIS-UHFFFAOYSA-N 1 0 455.624 3.564 50 0 JHAARO C[NH+](C)CCCN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1nc2ccc(F)cc2s1 ZINC000009151885 554939207 /nfs/dbraw/zinc/93/92/07/554939207.db2.gz XWISKKYPBVSEKC-UHFFFAOYSA-N 1 0 454.527 3.687 50 0 JHAARO CCCn1c2ccccc2c2cnn(CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(=O)c21 ZINC000009153417 554942959 /nfs/dbraw/zinc/94/29/59/554942959.db2.gz VAINYEBMRXRCGL-UHFFFAOYSA-N 1 0 457.578 3.542 50 0 JHAARO COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000009269260 555044174 /nfs/dbraw/zinc/04/41/74/555044174.db2.gz OAPQIKPEZKTAJQ-UHFFFAOYSA-N 1 0 455.580 3.694 50 0 JHAARO COc1cccc(CC[NH+]2CCC(CNS(=O)(=O)c3cc(-c4cc(C)no4)ccc3OC)CC2)c1 ZINC000009268910 555044276 /nfs/dbraw/zinc/04/42/76/555044276.db2.gz GVBFUBFMEHSKNA-UHFFFAOYSA-N 1 0 499.633 3.900 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)C1CCN(c2ccc(-c3cccs3)nn2)CC1 ZINC000009686354 555414954 /nfs/dbraw/zinc/41/49/54/555414954.db2.gz JGXRORPIWPKXDJ-UHFFFAOYSA-N 1 0 490.677 3.750 50 0 JHAARO CCOc1ccc(NC(=O)C[N@H+](C)[C@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCC1 ZINC000009723767 555455539 /nfs/dbraw/zinc/45/55/39/555455539.db2.gz XBBCRBKCZDDFPS-QFIPXVFZSA-N 1 0 471.623 3.818 50 0 JHAARO Cc1ccc(-c2csc3ncn(CC(=O)N[C@H]4CC[N@H+](Cc5ccccc5)C4)c(=O)c23)cc1 ZINC000009743231 555474823 /nfs/dbraw/zinc/47/48/23/555474823.db2.gz GIEDVRLOZAPHAE-NRFANRHFSA-N 1 0 458.587 3.824 50 0 JHAARO O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn21)NC[C@@H]1CC[N@@H+](C2CCCC2)C1 ZINC000009744036 555475480 /nfs/dbraw/zinc/47/54/80/555475480.db2.gz CACFTUXWFCSINI-SFHVURJKSA-N 1 0 482.032 3.703 50 0 JHAARO [NH2+]=C1NC(SCC(=O)Nc2ccc(Br)cc2)=N[C@@H](c2c[nH]c3ccccc32)N1 ZINC000013579110 555517955 /nfs/dbraw/zinc/51/79/55/555517955.db2.gz LAUAFUGYLFGLEL-KRWDZBQOSA-N 1 0 457.357 3.575 50 0 JHAARO CCCC[N@H+](C)CCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000009833538 555536262 /nfs/dbraw/zinc/53/62/62/555536262.db2.gz RFDPNOBNTSXWIS-UHFFFAOYSA-N 1 0 496.471 3.779 50 0 JHAARO CCOc1ccc(C[NH+]2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1OC ZINC000009849680 555551651 /nfs/dbraw/zinc/55/16/51/555551651.db2.gz JQQCTUKYBVLTGV-UHFFFAOYSA-N 1 0 451.611 3.650 50 0 JHAARO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000010030501 555601067 /nfs/dbraw/zinc/60/10/67/555601067.db2.gz HTBMWRQCTGZLQU-VWLOTQADSA-N 1 0 477.630 3.631 50 0 JHAARO O=C1N(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccccc2C12OCCO2 ZINC000020034410 555609187 /nfs/dbraw/zinc/60/91/87/555609187.db2.gz ATIPLJLFECESCG-UHFFFAOYSA-N 1 0 455.558 3.598 50 0 JHAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)COc2cc(C)c(Cl)c(C)c2)CC1 ZINC000010059886 555611129 /nfs/dbraw/zinc/61/11/29/555611129.db2.gz INORCWFZYZAZMD-UHFFFAOYSA-N 1 0 459.974 3.903 50 0 JHAARO CCC[NH+]1CCN(C(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)CC1 ZINC000020104408 555636813 /nfs/dbraw/zinc/63/68/13/555636813.db2.gz KLOOVIVKNGSCHN-AHWVRZQESA-N 1 0 465.594 3.742 50 0 JHAARO CCOC(=O)C1=C(CN2CCC([NH+]3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC(C)C)cc1 ZINC000020214538 555710178 /nfs/dbraw/zinc/71/01/78/555710178.db2.gz DGIPDWQVYZJYKX-VWLOTQADSA-N 1 0 484.641 3.595 50 0 JHAARO CCCC[N@H+](CC)CCCNC(=O)C[S@](=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C ZINC000020241738 555737238 /nfs/dbraw/zinc/73/72/38/555737238.db2.gz XQOYTKUDEDCIIZ-XIFFEERXSA-N 1 0 479.643 3.544 50 0 JHAARO Cc1ccc(C)c(CN2c3cc(C(=O)NCC[NH+](C)C)ccc3[S@](=O)c3ccccc3C2=O)c1 ZINC000020242642 555739403 /nfs/dbraw/zinc/73/94/03/555739403.db2.gz VBKMEBRWQKIPIQ-UMSFTDKQSA-N 1 0 475.614 3.922 50 0 JHAARO CC[NH+](CC)[C@@H](CNC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1cccc(OC)c1 ZINC000010917367 555747358 /nfs/dbraw/zinc/74/73/58/555747358.db2.gz HARFUUMQTYQJHM-DEOSSOPVSA-N 1 0 455.574 3.886 50 0 JHAARO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[NH+]1CCC(CCc2ccc(O)cc2)CC1 ZINC000014255200 555756504 /nfs/dbraw/zinc/75/65/04/555756504.db2.gz NWVRYYGBHFGNHC-FQEVSTJZSA-N 1 0 485.650 3.849 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1Cc1ccc(CNC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn32)o1 ZINC000020530501 555797601 /nfs/dbraw/zinc/79/76/01/555797601.db2.gz PUEKXZTXIJQGCV-OAQYLSRUSA-N 1 0 493.656 3.967 50 0 JHAARO CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCC[N@H+](Cc2ccc(N3CCNC3=O)cc2)C1 ZINC000011715162 555805226 /nfs/dbraw/zinc/80/52/26/555805226.db2.gz RQNAIKUHHNROPQ-AREMUKBSSA-N 1 0 451.567 3.613 50 0 JHAARO C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CC[N@@H+](Cc1ccccc1-c1ccco1)CC2 ZINC000011782615 555813345 /nfs/dbraw/zinc/81/33/45/555813345.db2.gz FCJGJLSUQRQIDK-FQEVSTJZSA-N 1 0 471.561 3.853 50 0 JHAARO Cc1ncoc1C(=O)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CC[NH+]2CCCCC2)C1 ZINC000014536339 555825460 /nfs/dbraw/zinc/82/54/60/555825460.db2.gz CJBHEGSMECOHQS-UHFFFAOYSA-N 1 0 464.541 3.635 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](CCCc1ccccc1)CC2 ZINC000014538615 555828277 /nfs/dbraw/zinc/82/82/77/555828277.db2.gz AKGJFDVOOHROFD-UHFFFAOYSA-N 1 0 465.594 3.573 50 0 JHAARO CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([N@H+](C)Cc1nc3ccccc3s1)C2 ZINC000014539585 555829642 /nfs/dbraw/zinc/82/96/42/555829642.db2.gz YOUVRGDWRXRIJQ-SFHVURJKSA-N 1 0 467.639 3.611 50 0 JHAARO Cc1ccccc1[C@]1(CC(=O)N(C)CC[C@@H](C)[NH+]2CCCC2)CC(=O)N(Cc2ccccc2)C1=O ZINC000011815257 555830187 /nfs/dbraw/zinc/83/01/87/555830187.db2.gz BADYAYTYDMECOY-BTYSJIOQSA-N 1 0 475.633 3.915 50 0 JHAARO CC[NH+]1CCN(CCOc2ccc3c(c2)oc(C)c(-c2ccc(OC)c(OC)c2)c3=O)CC1 ZINC000020590994 555837932 /nfs/dbraw/zinc/83/79/32/555837932.db2.gz UEDGADCQNMKJIM-UHFFFAOYSA-N 1 0 452.551 3.802 50 0 biogenic JHAARO CCCCN1C(=O)CC[C@H](C(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)[C@H]1c1ccccc1OC ZINC000021131714 555849943 /nfs/dbraw/zinc/84/99/43/555849943.db2.gz MVGUFCGVNSPWCP-BKMJKUGQSA-N 1 0 479.625 3.561 50 0 JHAARO CC(C)Oc1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 ZINC000011881499 555849957 /nfs/dbraw/zinc/84/99/57/555849957.db2.gz IMKWFTSICWHIGR-KRWDZBQOSA-N 1 0 469.536 3.893 50 0 JHAARO COc1cc2nc(-c3ccccc3)c(C[NH2+]Cc3ccc(S(N)(=O)=O)cc3)cc2c(OC)c1OC ZINC000011881896 555850352 /nfs/dbraw/zinc/85/03/52/555850352.db2.gz JLLYCSFFBWFETP-UHFFFAOYSA-N 1 0 493.585 3.865 50 0 JHAARO COc1ccccc1/C=C/C[N@H+]1CCc2nnc([C@@H](C)NC(=O)c3cc(F)ccc3F)n2CC1 ZINC000011997570 555879384 /nfs/dbraw/zinc/87/93/84/555879384.db2.gz IYSFOFNUKKUJJH-QQOXCAACSA-N 1 0 467.520 3.627 50 0 JHAARO COc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1O ZINC000012036612 555889783 /nfs/dbraw/zinc/88/97/83/555889783.db2.gz BFRWMXGHAYQCLC-JLEGMICCSA-N 1 0 475.633 3.861 50 0 JHAARO COC(=O)c1ccc(C[NH2+]CC[C@@H]2CCC(=O)N2CC2(c3ccccc3)CCOCC2)cc1 ZINC000012041601 555894043 /nfs/dbraw/zinc/89/40/43/555894043.db2.gz GGTXYIBJMRNREG-DEOSSOPVSA-N 1 0 450.579 3.692 50 0 JHAARO C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCC(C(=O)Nc2ccccc2)CC1 ZINC000015550974 555915185 /nfs/dbraw/zinc/91/51/85/555915185.db2.gz TXMHJLKOGISFRX-ZFGQVMFLSA-N 1 0 452.599 3.520 50 0 JHAARO NS(=O)(=O)c1cc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c(Cl)cc1Cl ZINC000015590191 555917493 /nfs/dbraw/zinc/91/74/93/555917493.db2.gz IANAXAAPSRBCDI-UHFFFAOYSA-N 1 0 456.395 3.557 50 0 JHAARO C[NH+](C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1=O ZINC000012149755 555921884 /nfs/dbraw/zinc/92/18/84/555921884.db2.gz QIPVZXHQPSNUQZ-MHZLTWQESA-N 1 0 497.039 3.677 50 0 JHAARO O=C(c1ccc(N2CCC([NH2+][C@@H](CCn3ccnc3)c3ccccc3)CC2)cc1)N1CCOCC1 ZINC000012150919 555923423 /nfs/dbraw/zinc/92/34/23/555923423.db2.gz PXXQJMQKMFNLMF-MHZLTWQESA-N 1 0 473.621 3.746 50 0 JHAARO C[N@H+](C1CCOCC1)C1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 ZINC000012152302 555926020 /nfs/dbraw/zinc/92/60/20/555926020.db2.gz BSSOOWLZZUSDGN-UHFFFAOYSA-N 1 0 453.602 3.807 50 0 JHAARO CCn1cc(C[NH+]2CCC([C@@]3(Cc4cccc(F)c4)NC(=O)N(CC(C)C)C3=O)CC2)c(C)n1 ZINC000012195970 555942022 /nfs/dbraw/zinc/94/20/22/555942022.db2.gz IWKSLEYKHDVVFX-AREMUKBSSA-N 1 0 469.605 3.752 50 0 JHAARO COc1cccc(N2CCN(C(=O)c3cnn(-c4cccc(C)c4)c3C3CC[NH2+]CC3)CC2)c1 ZINC000015726900 555965811 /nfs/dbraw/zinc/96/58/11/555965811.db2.gz GWGKTRZJQGZYQE-UHFFFAOYSA-N 1 0 459.594 3.619 50 0 JHAARO COc1ccc(-n2ncc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2C2CC[NH2+]CC2)cc1 ZINC000015726957 555966239 /nfs/dbraw/zinc/96/62/39/555966239.db2.gz HUSWORTXEIVNHA-UHFFFAOYSA-N 1 0 480.012 3.964 50 0 JHAARO CC1(C)Cc2c(C(N)=O)c(NC(=O)c3ccccc3I)sc2C(C)(C)[NH2+]1 ZINC000012378181 555967172 /nfs/dbraw/zinc/96/71/72/555967172.db2.gz YSSMBSXKPYNEJM-UHFFFAOYSA-N 1 0 483.375 3.863 50 0 JHAARO CC[N@H+](CCCNC(=O)[C@H]1CCCN(c2nnc(-n3cccc3)s2)C1)Cc1ccccc1 ZINC000015728126 555967861 /nfs/dbraw/zinc/96/78/61/555967861.db2.gz JQHQMYVIUNXSSO-NRFANRHFSA-N 1 0 452.628 3.574 50 0 JHAARO Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(CC[NH+]3CCCC3)CC2)c1 ZINC000022917367 555971054 /nfs/dbraw/zinc/97/10/54/555971054.db2.gz RSPCYZMMDLOXAP-UHFFFAOYSA-N 1 0 461.585 3.840 50 0 JHAARO COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000015731257 555974480 /nfs/dbraw/zinc/97/44/80/555974480.db2.gz ICZMRZFFWOXRER-UHFFFAOYSA-N 1 0 490.670 3.586 50 0 JHAARO O=C(NCCCN1CC[NH+](CCCNC(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 ZINC000022920812 555974773 /nfs/dbraw/zinc/97/47/73/555974773.db2.gz HDEDUHNBJRONKQ-UHFFFAOYSA-N 1 0 477.436 3.551 50 0 JHAARO O=C1CCSc2ccc(S(=O)(=O)NCC3CC[NH+](Cc4ccccc4Cl)CC3)cc2N1 ZINC000015732073 555975965 /nfs/dbraw/zinc/97/59/65/555975965.db2.gz KQPKXOZHJCYRLP-UHFFFAOYSA-N 1 0 480.055 3.965 50 0 JHAARO Cc1nc(N2CCC[C@@H]([NH2+][C@H](C)Cc3ccsc3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000012451238 555980898 /nfs/dbraw/zinc/98/08/98/555980898.db2.gz BJDLJLQOEFCTSQ-VQIMIIECSA-N 1 0 458.653 3.983 50 0 JHAARO CC[NH+]1CCN(CCNC(=O)c2ccc(-c3nc(COc4ccc(C)cc4)c(C)o3)cc2)CC1 ZINC000022936580 555989450 /nfs/dbraw/zinc/98/94/50/555989450.db2.gz OILRUKIFMRUONL-UHFFFAOYSA-N 1 0 462.594 3.905 50 0 JHAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)[C@@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015774003 555992378 /nfs/dbraw/zinc/99/23/78/555992378.db2.gz XHFLLAVWZWDCFR-MHZLTWQESA-N 1 0 474.649 3.715 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCCC[NH+]4CCCCC4)CC3)[nH]c2c1 ZINC000015868670 556046076 /nfs/dbraw/zinc/04/60/76/556046076.db2.gz HZESFLAIXMPLPQ-LJQANCHMSA-N 1 0 454.615 3.657 50 0 JHAARO CCC[NH+]1CCN([C@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)CC1 ZINC000023362491 556049358 /nfs/dbraw/zinc/04/93/58/556049358.db2.gz FZKXHQLWSLIQBS-FQEVSTJZSA-N 1 0 454.615 3.725 50 0 JHAARO COc1ccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](N2CC[NH+](C(C)C)CC2)C4)cc1 ZINC000023362215 556049382 /nfs/dbraw/zinc/04/93/82/556049382.db2.gz RLDOWENKRVLENY-HXUWFJFHSA-N 1 0 466.651 3.593 50 0 JHAARO CC(C)CCn1c2nnc(CCCC(=O)N3CCC([NH+]4CCCCC4)CC3)n2c2ccsc2c1=O ZINC000015943315 556078494 /nfs/dbraw/zinc/07/84/94/556078494.db2.gz PXACVZAKHMYKNJ-UHFFFAOYSA-N 1 0 498.697 3.951 50 0 JHAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000012590519 556086631 /nfs/dbraw/zinc/08/66/31/556086631.db2.gz DUNDJHHFVZWMMI-XMMPIXPASA-N 1 0 485.650 3.512 50 0 JHAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015959932 556092311 /nfs/dbraw/zinc/09/23/11/556092311.db2.gz WUDQOZHPNAPWJM-CHCBTGSZSA-N 1 0 499.998 3.854 50 0 biogenic JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[NH2+][C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015967657 556093838 /nfs/dbraw/zinc/09/38/38/556093838.db2.gz GJHUCIUAAVMMTF-ZASNTINBSA-N 1 0 479.580 3.509 50 0 biogenic JHAARO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015969082 556094911 /nfs/dbraw/zinc/09/49/11/556094911.db2.gz GQWZWBHCJPUACB-HNFJUSDZSA-N 1 0 499.998 3.854 50 0 biogenic JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3c2cccc3C)cc1 ZINC000015971909 556096927 /nfs/dbraw/zinc/09/69/27/556096927.db2.gz OZXUELISYIIBOP-ZRIOWSNCSA-N 1 0 490.563 3.952 50 0 JHAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]21 ZINC000016009723 556108082 /nfs/dbraw/zinc/10/80/82/556108082.db2.gz ZHVCBNYGCFKZDY-JVGYHMDPSA-N 1 0 476.385 3.672 50 0 JHAARO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016010181 556109470 /nfs/dbraw/zinc/10/94/70/556109470.db2.gz LVJWWMCVUALAEJ-PNOLHXSVSA-N 1 0 479.964 3.651 50 0 JHAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](Cc3ccccc3)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2 ZINC000016012359 556111281 /nfs/dbraw/zinc/11/12/81/556111281.db2.gz HYWUNRDQQCWJEJ-RJESQKRESA-N 1 0 477.992 3.944 50 0 JHAARO CSCC[C@H]1[NH2+][C@]2(C(=O)Nc3c2cc(C)cc3Cl)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 ZINC000016020422 556113064 /nfs/dbraw/zinc/11/30/64/556113064.db2.gz IJUXZXBGFVOQSS-FVJVTNMWSA-N 1 0 476.042 3.845 50 0 JHAARO Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000024595785 556137692 /nfs/dbraw/zinc/13/76/92/556137692.db2.gz HAEOBBNIHJNHII-UHFFFAOYSA-N 1 0 453.546 3.698 50 0 JHAARO CCOc1ccc(NC(=O)N2CCc3nc(-c4ccccc4)nc(N4CC[NH+](C)CC4)c3C2)cc1 ZINC000016534352 556142733 /nfs/dbraw/zinc/14/27/33/556142733.db2.gz JYGXKSNDWHRJNN-UHFFFAOYSA-N 1 0 472.593 3.884 50 0 JHAARO O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCC1)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 ZINC000024836138 556159055 /nfs/dbraw/zinc/15/90/55/556159055.db2.gz BKEUUCQPUHKTQV-YPAWHYETSA-N 1 0 476.017 3.575 50 0 JHAARO C[NH+](C)Cc1ccccc1CNC(=O)N1CCN(Cc2ccc(Br)s2)CC1 ZINC000012979160 556171741 /nfs/dbraw/zinc/17/17/41/556171741.db2.gz RUNWDKPHNMKYTH-UHFFFAOYSA-N 1 0 451.434 3.600 50 0 JHAARO O=C(CN1C(=O)COc2ccccc21)NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1 ZINC000026402651 556253084 /nfs/dbraw/zinc/25/30/84/556253084.db2.gz JEEPORAYXSYECK-UHFFFAOYSA-N 1 0 455.558 3.991 50 0 JHAARO CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCCN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 ZINC000018190252 556300834 /nfs/dbraw/zinc/30/08/34/556300834.db2.gz YRSDDZJPNXJACF-XMMPIXPASA-N 1 0 485.028 3.563 50 0 JHAARO COc1cccc([C@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)[NH+](C)C)c1 ZINC000027595809 556300873 /nfs/dbraw/zinc/30/08/73/556300873.db2.gz AKEBCHLKCHIYAC-LOSJGSFVSA-N 1 0 483.634 3.570 50 0 JHAARO COC(=O)CC[C@H]1C[N@H+](Cc2ccc(OC)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000019337263 556342956 /nfs/dbraw/zinc/34/29/56/556342956.db2.gz IJZKSSYWEOXAOE-WIOPSUGQSA-N 1 0 469.601 3.800 50 0 JHAARO C[NH+]1CCN(C[C@@H](O)COc2ccc3c(c2)occ(Oc2ccc(C(C)(C)C)cc2)c3=O)CC1 ZINC000019367237 556346304 /nfs/dbraw/zinc/34/63/04/556346304.db2.gz PKPJTJQUJNYLTA-HXUWFJFHSA-N 1 0 466.578 3.870 50 0 JHAARO COCCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2ccc(OC)c3ccccc23)CN1Cc1ccccc1Cl ZINC000019743297 556365412 /nfs/dbraw/zinc/36/54/12/556365412.db2.gz CHWZPBDFTQJCCE-OFVILXPXSA-N 1 0 482.024 3.997 50 0 JHAARO COc1cc2c(cc1OC)-c1c(c(C(=O)NCC[NH+](C)C)nn1-c1ccc(Br)cc1)C2 ZINC000031812835 556406755 /nfs/dbraw/zinc/40/67/55/556406755.db2.gz DCTNZRMSEWZVSO-UHFFFAOYSA-N 1 0 485.382 3.515 50 0 JHAARO Cc1nc(COc2ccc(C(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)cc2)cs1 ZINC000032065537 556413076 /nfs/dbraw/zinc/41/30/76/556413076.db2.gz QFEXRWJMRGCMHF-UHFFFAOYSA-N 1 0 450.608 3.578 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O ZINC000032740840 556480480 /nfs/dbraw/zinc/48/04/80/556480480.db2.gz DJGWFVJNABCAJL-UHFFFAOYSA-N 1 0 451.958 3.507 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)[NH+](C)C)cc1 ZINC000032960906 556577257 /nfs/dbraw/zinc/57/72/57/556577257.db2.gz RPDDBCOBMDUWPU-SANMLTNESA-N 1 0 493.629 3.869 50 0 JHAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc4c(c2)OCCO4)CCO3)C1 ZINC000055281769 569591447 /nfs/dbraw/zinc/59/14/47/569591447.db2.gz LUOGLAAMXIHFBW-XMMPIXPASA-N 1 0 493.648 3.933 50 0 JHAARO C[N@H+](Cc1nc2c(s1)CCCC2)C1CCN(c2ccc(C(=O)N[C@H]3CCCCNC3=O)cc2)CC1 ZINC000055358723 569591572 /nfs/dbraw/zinc/59/15/72/569591572.db2.gz VVKBEXZXCPBIEL-QHCPKHFHSA-N 1 0 495.693 3.521 50 0 JHAARO Cc1ccc(C(=O)NCC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1C ZINC000057336118 569599066 /nfs/dbraw/zinc/59/90/66/569599066.db2.gz IFTUGEQBSZNSLS-UHFFFAOYSA-N 1 0 456.590 3.994 50 0 JHAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccc(Cl)cc2)O3)CC1 ZINC000032983627 569606868 /nfs/dbraw/zinc/60/68/68/569606868.db2.gz IUYINGGWRNCBAY-ULJHMMPZSA-N 1 0 483.012 3.860 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2C2CC2)CC1 ZINC000060092695 569608373 /nfs/dbraw/zinc/60/83/73/569608373.db2.gz HRZOQDFNQHDPJE-UHFFFAOYSA-N 1 0 450.414 3.814 50 0 JHAARO COc1ccc(-c2nnc(SCC(=O)N[C@H](C)c3cc(F)ccc3N3CC[NH+](C)CC3)o2)cc1 ZINC000062591862 569612542 /nfs/dbraw/zinc/61/25/42/569612542.db2.gz VJDTYSCIGYYZCY-MRXNPFEDSA-N 1 0 485.585 3.606 50 0 JHAARO Cc1cc2nc(C)c(=O)n(CCC(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)c2cc1C ZINC000033005751 569614541 /nfs/dbraw/zinc/61/45/41/569614541.db2.gz VMYWEHUADDMEON-UHFFFAOYSA-N 1 0 464.585 3.879 50 0 JHAARO CCC[NH+]1CCN(C(=O)CN(C)c2nn3c(nc(-c4ccc(C)cc4)c3NC(C)(C)C)s2)CC1 ZINC000064704070 569624736 /nfs/dbraw/zinc/62/47/36/569624736.db2.gz SEFOKRJAPFKNEQ-UHFFFAOYSA-N 1 0 483.686 3.967 50 0 JHAARO CC[C@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064787449 569627827 /nfs/dbraw/zinc/62/78/27/569627827.db2.gz PIEXWYASXFIZAT-HSZRJFAPSA-N 1 0 457.578 3.620 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3c2cc(C)cc3C)c(Br)c1 ZINC000033786641 569635027 /nfs/dbraw/zinc/63/50/27/569635027.db2.gz ZRHMLGJKDVBCGP-PBQROFAYSA-N 1 0 494.389 3.806 50 0 biogenic JHAARO CCn1c2c(C(=O)NCCc3ccc(Cl)cc3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835996 569636728 /nfs/dbraw/zinc/63/67/28/569636728.db2.gz PWYSDTRBOKMTCM-UHFFFAOYSA-N 1 0 490.007 3.700 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000033905377 569637220 /nfs/dbraw/zinc/63/72/20/569637220.db2.gz KEQYJSODVIVFTK-FVJVTNMWSA-N 1 0 469.463 3.753 50 0 JHAARO CC(C)COC[C@@H](O)C[N@@H+]1CCCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cn2)CC1 ZINC000034682284 569643745 /nfs/dbraw/zinc/64/37/45/569643745.db2.gz XLIDQGYGEIKLFV-QFIPXVFZSA-N 1 0 494.558 3.898 50 0 JHAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc(-c3ccc4c(c3)CCN4C(=O)CC)cc2)CC1 ZINC000065026886 569651647 /nfs/dbraw/zinc/65/16/47/569651647.db2.gz IEVHAQAQTOKDAJ-UHFFFAOYSA-N 1 0 462.638 3.800 50 0 JHAARO Cc1noc2nc(CCC(=O)NCCC[N@@H+]3CCc4ccccc4C3)nc(N3CCC(C)CC3)c12 ZINC000065056437 569654050 /nfs/dbraw/zinc/65/40/50/569654050.db2.gz WURJRGNXHOCDJT-UHFFFAOYSA-N 1 0 476.625 3.660 50 0 JHAARO CC[NH+]1CCN(c2c(CN(CCOC)C(=O)Cc3ccc(F)cc3)c(C)nn2-c2ccccc2)CC1 ZINC000034831877 569664337 /nfs/dbraw/zinc/66/43/37/569664337.db2.gz JOFFNLTYRRYLPL-UHFFFAOYSA-N 1 0 493.627 3.679 50 0 JHAARO CCCCNC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)C1CC1 ZINC000034835832 569665125 /nfs/dbraw/zinc/66/51/25/569665125.db2.gz LPJRZCJFNNIXHZ-UHFFFAOYSA-N 1 0 456.610 3.936 50 0 JHAARO CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1CN(CCOC)Cc1cccc(C)n1 ZINC000034837002 569666331 /nfs/dbraw/zinc/66/63/31/569666331.db2.gz YGMKXEDXYUJTOI-UHFFFAOYSA-N 1 0 476.669 3.929 50 0 JHAARO CN(C(=O)c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1cccc(F)c1)C1CC[NH+](C)CC1 ZINC000034921973 569672755 /nfs/dbraw/zinc/67/27/55/569672755.db2.gz AWULYVDNQMKRFW-UHFFFAOYSA-N 1 0 463.513 3.921 50 0 JHAARO Cc1cc(N2CCN(C(=O)Nc3ccc4c(c3)OCCO4)CC2)nc(NC2CCCCC2)[nH+]1 ZINC000065363284 569675155 /nfs/dbraw/zinc/67/51/55/569675155.db2.gz YJYUEGQGBCBQQI-UHFFFAOYSA-N 1 0 452.559 3.655 50 0 JHAARO COc1cc(OC)c(NC(=O)N2CCN(c3cc(C)[nH+]c(N4CCCCC4)n3)CC2)cc1Cl ZINC000065364083 569675466 /nfs/dbraw/zinc/67/54/66/569675466.db2.gz ZZPNFRZFAVUQGO-UHFFFAOYSA-N 1 0 474.993 3.800 50 0 JHAARO COc1cccc([C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)[NH+](C)C)c1 ZINC000035271453 569679336 /nfs/dbraw/zinc/67/93/36/569679336.db2.gz DPVQTPHGUIRCED-JTSKRJEESA-N 1 0 494.057 3.802 50 0 JHAARO COc1cccc(C(=O)[C@H]2[C@@]3(c4ccccc4NC3=O)[C@@H]3CCC[N@@H+]3[C@]23c2ccccc2NC3=O)c1 ZINC000035361888 569682308 /nfs/dbraw/zinc/68/23/08/569682308.db2.gz GFNCIAGJGYGJSS-OMUKXZKBSA-N 1 0 479.536 3.710 50 0 biogenic JHAARO CCOC(=O)C1=C(CN2CC[NH+](C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286971 569684403 /nfs/dbraw/zinc/68/44/03/569684403.db2.gz KOYBCBBXWLWGPQ-QHCPKHFHSA-N 1 0 472.655 3.530 50 0 JHAARO C[N@H+](CCCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)o1)C1CCCCC1 ZINC000035423406 569692978 /nfs/dbraw/zinc/69/29/78/569692978.db2.gz HGXAMEUHUQWUBY-UHFFFAOYSA-N 1 0 461.566 3.675 50 0 JHAARO COc1ccccc1N1CC[NH+](CCCNC(=O)c2nn(C)c3c2CSc2ccccc2-3)CC1 ZINC000035534885 569701536 /nfs/dbraw/zinc/70/15/36/569701536.db2.gz KJAMAPALDKFPCD-UHFFFAOYSA-N 1 0 477.634 3.644 50 0 JHAARO Cc1ncc(CN2CC[NH+](CCO)CC2)c2cc(-c3cc(=O)oc4cc5c(cc43)CCC5)oc21 ZINC000096116533 569735469 /nfs/dbraw/zinc/73/54/69/569735469.db2.gz DOVSDHXXVZPIIW-UHFFFAOYSA-N 1 0 459.546 3.508 50 0 biogenic JHAARO COc1ccc(Oc2c(CCC(=O)NCC[NH+](C)C)c(C)nn2-c2ccc(OC)cc2)cc1 ZINC000096280572 569740059 /nfs/dbraw/zinc/74/00/59/569740059.db2.gz RHDKWVVEIFFCLS-UHFFFAOYSA-N 1 0 452.555 3.601 50 0 JHAARO COc1ccc(OC[C@H](O)C[N@H+](Cc2ccc3c(c2)OCO3)Cc2ccc(OC)c(OC)c2)cc1 ZINC000036031028 569751860 /nfs/dbraw/zinc/75/18/60/569751860.db2.gz NEMUYGCVDPNCIJ-OAQYLSRUSA-N 1 0 481.545 3.883 50 0 JHAARO O=C1C[C@H]([NH2+]C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1Cc1ccccc1 ZINC000100210537 569755420 /nfs/dbraw/zinc/75/54/20/569755420.db2.gz DSSHOGYJNLUBJJ-SFHVURJKSA-N 1 0 466.891 3.640 50 0 JHAARO CCOC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccccc2F)CC1 ZINC000036340848 569763903 /nfs/dbraw/zinc/76/39/03/569763903.db2.gz RROJJTVWABYCSR-QHCPKHFHSA-N 1 0 478.612 3.955 50 0 JHAARO CC[NH+]1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@@H]2c2ccc(OC)cc2OC)CC1 ZINC000036344455 569767148 /nfs/dbraw/zinc/76/71/48/569767148.db2.gz SDWDGVVMEHMJCP-RUZDIDTESA-N 1 0 464.610 3.636 50 0 JHAARO COc1ccc(-n2nc3nc(N4CC[NH+](C(C)C)CC4)nc(-c4cccc(F)c4F)c3c2N)cc1 ZINC000037360815 569784052 /nfs/dbraw/zinc/78/40/52/569784052.db2.gz MPNKNZXADNLPBL-UHFFFAOYSA-N 1 0 479.535 3.882 50 0 JHAARO C[NH+]1CCN(c2nc3nn(-c4cccc(F)c4)c(N)c3c(-c3ccc(F)c(Cl)c3)n2)CC1 ZINC000037376190 569784310 /nfs/dbraw/zinc/78/43/10/569784310.db2.gz PYDNIKWEXZLTHD-UHFFFAOYSA-N 1 0 455.900 3.748 50 0 JHAARO Nc1c2c(nn1-c1cc(F)ccc1F)nc(NCC[NH+]1CCCC1)nc2-c1cccc(F)c1 ZINC000037376851 569784406 /nfs/dbraw/zinc/78/44/06/569784406.db2.gz RUGAEVXCUPDPOZ-UHFFFAOYSA-N 1 0 453.472 3.990 50 0 JHAARO COc1ccc(S(=O)(=O)Oc2ccccc2CN(CC[NH+](C)C)C(=O)c2cccc(F)c2)cc1 ZINC000037401347 569788273 /nfs/dbraw/zinc/78/82/73/569788273.db2.gz BYHLONXGPSQVKZ-UHFFFAOYSA-N 1 0 486.565 3.806 50 0 JHAARO Cc1cc(N2C[C@H](C(=O)N3CCC(C[N@@H+](C)C(C)C)CC3)CC2=O)ccc1Br ZINC000039563767 569810777 /nfs/dbraw/zinc/81/07/77/569810777.db2.gz CNJLZGHOOUMURJ-GOSISDBHSA-N 1 0 450.421 3.689 50 0 JHAARO CC[NH+](CC)[C@@H](CNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br)c1ccccc1 ZINC000040007704 569813750 /nfs/dbraw/zinc/81/37/50/569813750.db2.gz ZVOMBWHRMLLFFB-NRFANRHFSA-N 1 0 494.455 3.703 50 0 JHAARO CC[NH+](CC)CCn1cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cn1 ZINC000040151720 569819963 /nfs/dbraw/zinc/81/99/63/569819963.db2.gz LQTCHUKLGOOVNN-UHFFFAOYSA-N 1 0 476.002 3.931 50 0 JHAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CC[C@@H]([NH+](C)C)C3)N2[C@H]1c1cccc(Cl)c1 ZINC000103297389 569834397 /nfs/dbraw/zinc/83/43/97/569834397.db2.gz MKESXKHIETUVRW-UTKZUKDTSA-N 1 0 475.014 3.641 50 0 JHAARO COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H]3C[N@@H+](C)CC[C@H]32)cc1S(=O)(=O)NC1CCCC1 ZINC000103299757 569834563 /nfs/dbraw/zinc/83/45/63/569834563.db2.gz WLNCQOMVAZBOMU-JTHBVZDNSA-N 1 0 483.634 3.673 50 0 JHAARO COc1cc2c(cc1OC)C[N@H+](C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@@H]31)[C@H](C)C2 ZINC000105371793 569852984 /nfs/dbraw/zinc/85/29/84/569852984.db2.gz HEAXKDZPAXOEMH-IVZAMRJGSA-N 1 0 455.595 3.735 50 0 biogenic JHAARO Cc1noc2nc(CCC(=O)NCCC[N@@H+]3CCc4ccccc4C3)nc(N3C[C@H](C)C[C@@H](C)C3)c12 ZINC000106375438 569854157 /nfs/dbraw/zinc/85/41/57/569854157.db2.gz GWHRLDRXURZVQH-WOJBJXKFSA-N 1 0 490.652 3.906 50 0 JHAARO COc1ccccc1CCNC(=O)[C@H]1Cc2ccccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169681635 569870839 /nfs/dbraw/zinc/87/08/39/569870839.db2.gz HAVGVGQSESOEKU-BDYUSTAISA-N 1 0 455.602 3.917 50 0 JHAARO CCCCN1C(=O)[C@@H]2[C@H](CC)[NH2+][C@]3(c4ccccc4N(Cc4ccccc4Cl)C3=O)[C@H]2C1=O ZINC000245238586 570057653 /nfs/dbraw/zinc/05/76/53/570057653.db2.gz VAEARAFEYFYBKU-BLJFENDVSA-N 1 0 465.981 3.865 50 0 JHAARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000245246440 570059224 /nfs/dbraw/zinc/05/92/24/570059224.db2.gz LVJWWMCVUALAEJ-JVDWHEDZSA-N 1 0 479.964 3.651 50 0 JHAARO COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN32)cc1 ZINC000245311053 570063420 /nfs/dbraw/zinc/06/34/20/570063420.db2.gz LYIVDCCDLKARIB-NGSHPTGOSA-N 1 0 471.557 3.977 50 0 JHAARO CC[N@@H+]1CCN2c3cccc(Cl)c3C[C@]3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)[C@H]2C1 ZINC000245326847 570064791 /nfs/dbraw/zinc/06/47/91/570064791.db2.gz MEKLBGGNMFECRK-PXDATVDWSA-N 1 0 466.969 3.554 50 0 JHAARO CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000245326544 570064970 /nfs/dbraw/zinc/06/49/70/570064970.db2.gz FZCWRTHGQAJSSU-NZQKXSOJSA-N 1 0 478.630 3.892 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000245328578 570065840 /nfs/dbraw/zinc/06/58/40/570065840.db2.gz VJQHKCKUOBNWGP-AZXNSQLWSA-N 1 0 469.463 3.699 50 0 JHAARO C[C@H]1CN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CCN1C(=O)C1CCCC1 ZINC000245328820 570065987 /nfs/dbraw/zinc/06/59/87/570065987.db2.gz PXAQKJBWOMACTK-UQBPGWFLSA-N 1 0 451.636 3.945 50 0 JHAARO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3C[N@@H+]3CCCC[C@H]3C)c2)C[C@@H](C)O1 ZINC000248102721 570074072 /nfs/dbraw/zinc/07/40/72/570074072.db2.gz ODSQAJJGJCYUEA-YPAWHYETSA-N 1 0 499.677 3.789 50 0 JHAARO COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(c5ccccc5N(Cc5ccccc5)C4=O)[C@H]3C2=O)cc1 ZINC000248116764 570074354 /nfs/dbraw/zinc/07/43/54/570074354.db2.gz BTOBZXHDANZKDV-HNRABGRISA-N 1 0 493.563 3.721 50 0 JHAARO Cc1ccc(C(=O)N2CCN([C@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)cc1 ZINC000248171306 570076013 /nfs/dbraw/zinc/07/60/13/570076013.db2.gz WEODNKSSRYCEDO-BVAGGSTKSA-N 1 0 468.686 3.692 50 0 JHAARO COC[C@@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000248291706 570077423 /nfs/dbraw/zinc/07/74/23/570077423.db2.gz UFFGGAIKBSWMFD-NZQKXSOJSA-N 1 0 478.630 3.747 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248336141 570077885 /nfs/dbraw/zinc/07/78/85/570077885.db2.gz NZYCMCCCVXKSJG-YFUNBVQMSA-N 1 0 451.526 3.888 50 0 JHAARO CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CC[NH+](Cc2ccc4cccnc4c2)CC3)CC1 ZINC000299769028 570175463 /nfs/dbraw/zinc/17/54/63/570175463.db2.gz IEMDROBQDIVWBD-QFIPXVFZSA-N 1 0 450.583 3.574 50 0 JHAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+][C@@H]4CCCN(Cc5ccccc5)C4)CC3)cc2)CC1 ZINC000299776180 570176163 /nfs/dbraw/zinc/17/61/63/570176163.db2.gz LFDITWRZOSJPGW-MUUNZHRXSA-N 1 0 489.708 3.687 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](CCc1ccccc1)CC2 ZINC000299778248 570176351 /nfs/dbraw/zinc/17/63/51/570176351.db2.gz FXVDUPMNVQKENV-UHFFFAOYSA-N 1 0 465.594 3.573 50 0 JHAARO COC[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccc(C)o4)n[nH]2)CCO3)C1 ZINC000299798481 570177448 /nfs/dbraw/zinc/17/74/48/570177448.db2.gz SLQNOHUVWTYCHT-HXUWFJFHSA-N 1 0 464.566 3.871 50 0 JHAARO CC[NH+](CC)CCn1c(SCC(=O)NCc2ccco2)nc2c3ccccc3sc2c1=O ZINC000002961766 194181941 /nfs/dbraw/zinc/18/19/41/194181941.db2.gz DNWLYPPWSOZMQS-UHFFFAOYSA-N 1 0 470.620 3.955 50 0 aggregator JHAARO COc1cccc(NC(=O)CSc2nc3c4ccccc4sc3c(=O)n2CC[NH+](C)C)c1 ZINC000002962053 194182230 /nfs/dbraw/zinc/18/22/30/194182230.db2.gz UFEQYRJCKVCSOS-UHFFFAOYSA-N 1 0 468.604 3.912 50 0 JHAARO CC[NH+](CC)CCn1c(N)c(-c2nc(-c3cccs3)c(C(=O)C(C)(C)C)s2)c(=O)[nH]c1=O ZINC000003371705 194305793 /nfs/dbraw/zinc/30/57/93/194305793.db2.gz MLODABLBGWMIMF-UHFFFAOYSA-N 1 0 475.640 3.541 50 0 JHAARO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccccc1)c1ccc(F)cc1 ZINC000009094783 194525996 /nfs/dbraw/zinc/52/59/96/194525996.db2.gz YMLZDZLQTCUCOO-IQUGWNQFSA-O 1 0 467.318 3.604 50 0 JHAARO COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)[NH+]2CCCC2)cc1 ZINC000009156430 194573391 /nfs/dbraw/zinc/57/33/91/194573391.db2.gz VEXAUDUHFAGRIP-NIVBKCCZSA-N 1 0 497.661 3.661 50 0 JHAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)cc1 ZINC000009283093 194656695 /nfs/dbraw/zinc/65/66/95/194656695.db2.gz YGSRJYXJTAXMRO-QHCPKHFHSA-N 1 0 492.645 3.800 50 0 JHAARO CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)NCC1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009301103 194673791 /nfs/dbraw/zinc/67/37/91/194673791.db2.gz UPRYCWABWNEQHE-UHFFFAOYSA-N 1 0 482.046 3.663 50 0 JHAARO CCS(=O)(=O)c1cccc(C(=O)N(CCC[NH+](C)C)c2nc3c(cc(F)cc3F)s2)c1 ZINC000009707972 194903567 /nfs/dbraw/zinc/90/35/67/194903567.db2.gz UOPLRDKNKAZRSO-UHFFFAOYSA-N 1 0 467.563 3.967 50 0 JHAARO COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC[NH+](CC(C)C)CC(C)C)cc2)cc1 ZINC000009833355 194982948 /nfs/dbraw/zinc/98/29/48/194982948.db2.gz DRIVSMVJJKLIOL-UHFFFAOYSA-N 1 0 475.655 3.518 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O ZINC000009822643 194976093 /nfs/dbraw/zinc/97/60/93/194976093.db2.gz FSGWVQXJCDYJTR-HXUWFJFHSA-N 1 0 489.595 3.919 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NC[C@@H](c1ccccc1)[NH+](C)C ZINC000012687036 195086266 /nfs/dbraw/zinc/08/62/66/195086266.db2.gz GDABPCAZWGGZHJ-QHCPKHFHSA-N 1 0 455.555 3.968 50 0 JHAARO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3)[NH+](CC)CC)CC2)cc1 ZINC000012751449 195106087 /nfs/dbraw/zinc/10/60/87/195106087.db2.gz FKJBZKCEWVKBSI-RUZDIDTESA-N 1 0 487.666 3.685 50 0 JHAARO CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[NH+](C)C)cc1 ZINC000012789033 195130247 /nfs/dbraw/zinc/13/02/47/195130247.db2.gz QWMHEMHAXAKOTP-QHCPKHFHSA-N 1 0 478.058 3.722 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1cccs1 ZINC000012792962 195133562 /nfs/dbraw/zinc/13/35/62/195133562.db2.gz LLLGTQZNGAJCNX-QGZVFWFLSA-N 1 0 490.478 3.875 50 0 JHAARO COc1ccccc1[C@@H](CNC(=O)COc1ccc(F)cc1Br)[NH+]1CCCC1 ZINC000012802195 195139812 /nfs/dbraw/zinc/13/98/12/195139812.db2.gz CKUYYNSBYIBRIF-GOSISDBHSA-N 1 0 451.336 3.929 50 0 JHAARO CCn1c(=O)c2c3c(sc2nc1SCC(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1)CCCC3 ZINC000012808364 195143142 /nfs/dbraw/zinc/14/31/42/195143142.db2.gz MCPQGSPVKCGNSL-SFHVURJKSA-N 1 0 482.675 3.840 50 0 JHAARO COc1ccc([C@@H](CNC(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)[NH+]2CCCC2)cc1 ZINC000012872301 195164138 /nfs/dbraw/zinc/16/41/38/195164138.db2.gz BHIAPXVDXMYEAZ-HSZRJFAPSA-N 1 0 466.582 3.598 50 0 JHAARO CC1CCN(Cc2nc3sc4c(c3c(NC[C@@H]([C@@H]3CCOC3)[NH+]3CCOCC3)n2)CCC4)CC1 ZINC000012864322 195160733 /nfs/dbraw/zinc/16/07/33/195160733.db2.gz JETZIUDLKNRJKB-CTNGQTDRSA-N 1 0 485.698 3.561 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2ccc(Sc3ccc(C)cc3)c(NC(C)=O)c2)CC1 ZINC000020683745 195204266 /nfs/dbraw/zinc/20/42/66/195204266.db2.gz QQCQBQZUGFLJIQ-UHFFFAOYSA-N 1 0 454.640 3.862 50 0 JHAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 ZINC000020686968 195205225 /nfs/dbraw/zinc/20/52/25/195205225.db2.gz BFCUQLFYZKBJHE-MPCDZSKCSA-N 1 0 463.578 3.882 50 0 JHAARO COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccccc1C(F)(F)F)CC2 ZINC000020778020 195224196 /nfs/dbraw/zinc/22/41/96/195224196.db2.gz LBGJSUPOYNDCFG-SFHVURJKSA-N 1 0 494.510 3.660 50 0 JHAARO O=C1CCSc2ccc(S(=O)(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc2N1 ZINC000020984718 195260438 /nfs/dbraw/zinc/26/04/38/195260438.db2.gz MLIAJNJMJLUHOL-UHFFFAOYSA-N 1 0 480.055 3.965 50 0 JHAARO C[N@H+](CCCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1)Cc1ccccc1 ZINC000021527864 195306226 /nfs/dbraw/zinc/30/62/26/195306226.db2.gz HLEJKYSDWCCHHX-UHFFFAOYSA-N 1 0 479.584 3.949 50 0 JHAARO CCC[NH+]1CCN(c2nnc(-n3cccc3C(=O)Nc3ccccc3Br)s2)CC1 ZINC000021535373 195311252 /nfs/dbraw/zinc/31/12/52/195311252.db2.gz CHVYAKZCIYEDDI-UHFFFAOYSA-N 1 0 475.416 3.876 50 0 JHAARO COc1ccc([C@@H](CN2CC[NH+](C)CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 ZINC000058341030 195377952 /nfs/dbraw/zinc/37/79/52/195377952.db2.gz XNCPLJVHKVNNHJ-HXUWFJFHSA-N 1 0 452.477 3.704 50 0 JHAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)c1cc(-c2cccnc2)nc2ccccc21 ZINC000021935343 195336264 /nfs/dbraw/zinc/33/62/64/195336264.db2.gz JFZKZLNIZVHLQG-UHFFFAOYSA-N 1 0 451.574 3.844 50 0 JHAARO CCC[NH+]1CCC(NC(=O)c2ccc(-n3ncc(C(=O)OCC)c3C(F)(F)F)cc2)CC1 ZINC000058773777 195380433 /nfs/dbraw/zinc/38/04/33/195380433.db2.gz ONBHLHMFSVVSQH-UHFFFAOYSA-N 1 0 452.477 3.672 50 0 JHAARO CCOc1ccccc1OCCCC(=O)N1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058159299 195368366 /nfs/dbraw/zinc/36/83/66/195368366.db2.gz VYFBTKKCFWNHCW-QHCPKHFHSA-N 1 0 466.626 3.700 50 0 JHAARO COc1ccc(C(=O)N[C@H](C)c2cc(F)ccc2N2CC[NH+](C)CC2)cc1Br ZINC000058162697 195369439 /nfs/dbraw/zinc/36/94/39/195369439.db2.gz HYRRBZDJGNZGQD-CQSZACIVSA-N 1 0 450.352 3.840 50 0 JHAARO CCn1c(C[N@H+](C)[C@@H]2CCCc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000058170550 195370848 /nfs/dbraw/zinc/37/08/48/195370848.db2.gz ZHDXFQOIIIIPLP-HSZRJFAPSA-N 1 0 468.623 3.587 50 0 JHAARO Cc1cccc(N2CC[NH+](CCCNC(=O)C(C)(C)Oc3ccc4c(c3)CCCC4=O)CC2)c1 ZINC000058268008 195375550 /nfs/dbraw/zinc/37/55/50/195375550.db2.gz KAYUCGBOGUGXBK-UHFFFAOYSA-N 1 0 463.622 4.000 50 0 JHAARO CC[NH+]1CCN(c2ccc(F)cc2[C@H](C)NC(=O)Nc2ccc(N3CCOCC3)cc2C)CC1 ZINC000058327064 195377597 /nfs/dbraw/zinc/37/75/97/195377597.db2.gz BLYKAVRNVIAMBQ-FQEVSTJZSA-N 1 0 469.605 3.995 50 0 JHAARO CC(=O)N1CCCSc2ccc(S(=O)(=O)NCC3CC[NH+](CCC(C)C)CC3)cc21 ZINC000064952326 519532126 /nfs/dbraw/zinc/53/21/26/519532126.db2.gz JYGXTDUBLSHKFD-UHFFFAOYSA-N 1 0 453.674 3.572 50 0 JHAARO CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C2 ZINC000014744041 519534411 /nfs/dbraw/zinc/53/44/11/519534411.db2.gz ZBQMERRRULBTQE-GOSISDBHSA-N 1 0 480.531 3.557 50 0 JHAARO CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1ccc3c(c1)OCCO3)CC2 ZINC000014743752 519719429 /nfs/dbraw/zinc/71/94/29/519719429.db2.gz RMTQZZKGPMPDCN-UHFFFAOYSA-N 1 0 489.616 3.880 50 0 JHAARO CC(C)OC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(C)C ZINC000036309752 519771706 /nfs/dbraw/zinc/77/17/06/519771706.db2.gz OTQOSJTWWMLCFU-REWPJTCUSA-N 1 0 478.630 3.888 50 0 JHAARO CC(C)OC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F)CC1CC1 ZINC000036309199 519773724 /nfs/dbraw/zinc/77/37/24/519773724.db2.gz YNLHMMLJEMIRJG-OFNKIYASSA-N 1 0 490.641 3.890 50 0 JHAARO CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305352 520151295 /nfs/dbraw/zinc/15/12/95/520151295.db2.gz XXFIIDFVCFYITP-OAQYLSRUSA-N 1 0 469.582 3.734 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC ZINC000036308893 520318173 /nfs/dbraw/zinc/31/81/73/520318173.db2.gz FVRKSQDKSSGVFF-REWPJTCUSA-N 1 0 460.640 3.706 50 0 JHAARO CCCOc1ccc(N2C(=O)C[C@H](N3CC[NH+](C45CC6CC(CC(C6)C4)C5)CC3)C2=O)cc1 ZINC000019848223 520386095 /nfs/dbraw/zinc/38/60/95/520386095.db2.gz LJAPULZGGKZNOY-ULCRDSCMSA-N 1 0 451.611 3.694 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccccc1F ZINC000004799418 520475215 /nfs/dbraw/zinc/47/52/15/520475215.db2.gz JLVZUIGSUBGHGT-LOSJGSFVSA-N 1 0 485.600 3.992 50 0 JHAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(C(=O)OC)cc2)CCO3)C1 ZINC000014992756 520526041 /nfs/dbraw/zinc/52/60/41/520526041.db2.gz VTQIDNVPEJRDGH-RUZDIDTESA-N 1 0 493.648 3.948 50 0 JHAARO CCCC[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(Br)cc3)[nH]c(=O)c2C1 ZINC000020467811 520597525 /nfs/dbraw/zinc/59/75/25/520597525.db2.gz BXPKGWRUGUKEFS-UHFFFAOYSA-N 1 0 451.390 3.834 50 0 JHAARO CC[NH+](CC)CCCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)c3ccc(C)cc3)no2)cc1 ZINC000033273535 520617901 /nfs/dbraw/zinc/61/79/01/520617901.db2.gz JPWZMRYWPCAWDT-UHFFFAOYSA-N 1 0 477.609 3.821 50 0 JHAARO CC[NH+](CC)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000016750959 520662848 /nfs/dbraw/zinc/66/28/48/520662848.db2.gz KZTVCSDPXXZPRY-NRFANRHFSA-N 1 0 452.482 3.606 50 0 JHAARO CCC[C@@]1(C2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)NC(=O)N(CCc2ccccn2)C1=O ZINC000014990129 520959767 /nfs/dbraw/zinc/95/97/67/520959767.db2.gz LZUONGDUBWRRSE-MHZLTWQESA-N 1 0 462.594 3.562 50 0 JHAARO CC1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc(F)c(Cl)c3)ccc2N2CC[NH2+]CC2)CC1 ZINC000033121264 520989328 /nfs/dbraw/zinc/98/93/28/520989328.db2.gz BHABDTQAEQACKE-UHFFFAOYSA-N 1 0 495.020 3.562 50 0 JHAARO CC1CC[NH+](CCCNC(=O)c2ccccc2CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)CC1 ZINC000035459077 521008335 /nfs/dbraw/zinc/00/83/35/521008335.db2.gz HIQCJRFITRKTOX-AREMUKBSSA-N 1 0 488.632 3.690 50 0 JHAARO CC1CCN(c2ccc(C(=O)NCC[NH+]3CCCCC3)cc2S(=O)(=O)N2CCC(C)CC2)CC1 ZINC000033053301 521038036 /nfs/dbraw/zinc/03/80/36/521038036.db2.gz JQYXZTMMYDZDGZ-UHFFFAOYSA-N 1 0 490.714 3.559 50 0 JHAARO CCC[C@]1(C2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)NC(=O)N(CCc2ccccn2)C1=O ZINC000014990131 521314726 /nfs/dbraw/zinc/31/47/26/521314726.db2.gz LZUONGDUBWRRSE-HHHXNRCGSA-N 1 0 462.594 3.562 50 0 JHAARO CC[NH+]1CCN(Cc2ccc(NC(=O)[C@@H]3CCCN(c4nc5cccnc5s4)C3)cc2)CC1 ZINC000033045229 521687918 /nfs/dbraw/zinc/68/79/18/521687918.db2.gz RLKJQASXGISNSP-HXUWFJFHSA-N 1 0 464.639 3.684 50 0 JHAARO C[NH+](C)CCNC(=O)C1CCN(C(=O)c2cc3ccsc3n2Cc2ccc(Cl)cc2)CC1 ZINC000033280600 521777371 /nfs/dbraw/zinc/77/73/71/521777371.db2.gz BSPINRSYIFJYDU-UHFFFAOYSA-N 1 0 473.042 3.935 50 0 JHAARO COC(=O)c1cccc(C(=O)NC[C@@H]2CCC3(CC[NH+](CCCc4ccccc4)CC3)O2)c1 ZINC000014964845 522197272 /nfs/dbraw/zinc/19/72/72/522197272.db2.gz WLYBJNFHASFPSL-DEOSSOPVSA-N 1 0 450.579 3.849 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000035459811 523168025 /nfs/dbraw/zinc/16/80/25/523168025.db2.gz LRGIGBSTTYMQCT-GOSISDBHSA-N 1 0 476.108 3.963 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1sccc1C)CC2 ZINC000014731631 523290388 /nfs/dbraw/zinc/29/03/88/523290388.db2.gz ZDDHAAUKBWJDBG-UHFFFAOYSA-N 1 0 471.623 3.901 50 0 JHAARO CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]CCc1c(C)[nH]c3c1cc(F)cc3F)C2 ZINC000014753317 523612033 /nfs/dbraw/zinc/61/20/33/523612033.db2.gz PEEDBVQXVQJWMH-QGZVFWFLSA-N 1 0 487.620 3.850 50 0 JHAARO C[NH+]1CCC(N2CCN(S(=O)(=O)c3cc(-c4nc(C(C)(C)C)cs4)cs3)CC2)CC1 ZINC000033297826 523769813 /nfs/dbraw/zinc/76/98/13/523769813.db2.gz LINNXPQDUITWSO-UHFFFAOYSA-N 1 0 468.714 3.570 50 0 JHAARO CCc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N(C)Cc3ccccc3)c2)cc1 ZINC000033121179 524017369 /nfs/dbraw/zinc/01/73/69/524017369.db2.gz KYRNQBTZRCAXGK-UHFFFAOYSA-N 1 0 492.645 3.732 50 0 JHAARO COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NC[C@H](c1ccccc1)[NH+](C)C ZINC000016599130 524021879 /nfs/dbraw/zinc/02/18/79/524021879.db2.gz NLLMXKWZEBBZQP-HSZRJFAPSA-N 1 0 457.530 3.524 50 0 JHAARO CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@@H]([NH2+]C1CCN(Cc3ccccc3)CC1)CC2 ZINC000014732437 524032165 /nfs/dbraw/zinc/03/21/65/524032165.db2.gz USJZFPMKIFANFR-VWLOTQADSA-N 1 0 471.649 3.745 50 0 JHAARO CN(C(=O)C[NH+](C)C)[C@H](Cc1ccccc1)C1CCN(C(=O)CSc2ccccc2)CC1 ZINC000014959999 524042880 /nfs/dbraw/zinc/04/28/80/524042880.db2.gz IIDSGFOAGHMTSC-XMMPIXPASA-N 1 0 453.652 3.649 50 0 JHAARO CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)[NH+](C)C)cc1 ZINC000024838786 524048255 /nfs/dbraw/zinc/04/82/55/524048255.db2.gz DRZYMEJVLCKGRA-QHCPKHFHSA-N 1 0 496.048 3.861 50 0 JHAARO C[NH+](C)CCCNC(=O)c1cc2c(n(-c3ccc(Cl)c(Cl)c3)c1=O)CC(C)(C)CC2=O ZINC000012402459 524056754 /nfs/dbraw/zinc/05/67/54/524056754.db2.gz ACKGHCRXIFGLBM-UHFFFAOYSA-N 1 0 464.393 3.981 50 0 JHAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)C1 ZINC000033131374 524088082 /nfs/dbraw/zinc/08/80/82/524088082.db2.gz TZNYXPUXTWWCQR-SFHVURJKSA-N 1 0 456.052 3.757 50 0 JHAARO C[C@H](CCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)c3ccc(F)cc3)no2)cc1)[NH+]1CCCC1 ZINC000033273534 524192050 /nfs/dbraw/zinc/19/20/50/524192050.db2.gz NORRYKUBVQYHAI-LJQANCHMSA-N 1 0 493.583 3.795 50 0 JHAARO C[C@@H]1CCC[N@H+](CCCNC(=O)CCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)C1 ZINC000033062181 524222365 /nfs/dbraw/zinc/22/23/65/524222365.db2.gz AHPKWUYPELCWKX-OAHLLOKOSA-N 1 0 450.008 3.615 50 0 JHAARO COc1ccc(NC(=O)c2nnc(C(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)s2)cc1 ZINC000033060207 524656724 /nfs/dbraw/zinc/65/67/24/524656724.db2.gz BMFKSFUNDKZCMV-UHFFFAOYSA-N 1 0 483.569 3.580 50 0 JHAARO Cc1cccc2c1NC(=O)[C@]21[NH2+][C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000035488921 524951778 /nfs/dbraw/zinc/95/17/78/524951778.db2.gz HCAXZNVTTPBCCR-CHCBTGSZSA-N 1 0 476.536 3.644 50 0 JHAARO Cc1ccccc1-c1ccc(C[N@H+]2CCc3nnc(CCNC(=O)c4ccoc4)n3CC2)cc1 ZINC000014981098 525003347 /nfs/dbraw/zinc/00/33/47/525003347.db2.gz WJDAKOXKBBQKFE-UHFFFAOYSA-N 1 0 455.562 3.877 50 0 JHAARO Cc1cc(N2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000033275051 525052151 /nfs/dbraw/zinc/05/21/51/525052151.db2.gz IESPWDWUCFGMSK-UHFFFAOYSA-N 1 0 464.589 3.662 50 0 JHAARO C[C@]1(C(=O)NC2CCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CCC[NH+]1CCCCC1 ZINC000021864139 525196660 /nfs/dbraw/zinc/19/66/60/525196660.db2.gz YYNZMTLFUOTRHB-AREMUKBSSA-N 1 0 452.599 3.897 50 0 JHAARO Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)NCc2ccccc2Cl)ccc1N1CC[NH2+]CC1 ZINC000033034071 525332009 /nfs/dbraw/zinc/33/20/09/525332009.db2.gz SQTSTPWBSDDNQW-UHFFFAOYSA-N 1 0 499.036 3.789 50 0 JHAARO COc1ccc([C@H](CNC(=O)CSc2nncn2-c2ccccc2F)[NH+]2CCCCC2)cc1 ZINC000012516881 525356785 /nfs/dbraw/zinc/35/67/85/525356785.db2.gz KQWVSZSEEVGUHZ-QFIPXVFZSA-N 1 0 469.586 3.851 50 0 JHAARO COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N[C@H]4CC[N@H+](Cc5ccccc5)C4)c3C)ncc1CC2 ZINC000014961098 525505458 /nfs/dbraw/zinc/50/54/58/525505458.db2.gz IDNBSTLWNUGPSN-QHCPKHFHSA-N 1 0 494.599 3.749 50 0 JHAARO Cc1ccc(-n2cc3c(n2)ncnc3N2CCC[C@H](C(=O)N3CCC([NH+]4CCCCC4)CC3)C2)cc1 ZINC000033273740 525910497 /nfs/dbraw/zinc/91/04/97/525910497.db2.gz BJPOIEXOOPSZFA-QFIPXVFZSA-N 1 0 487.652 3.817 50 0 JHAARO Cc1c2cnn(CC(=O)NCCC[NH+]3[C@H](C)CCC[C@H]3C)c(=O)c2c(C)n1Cc1ccccc1F ZINC000020417595 525993097 /nfs/dbraw/zinc/99/30/97/525993097.db2.gz IJUGCWJYDFTUIS-RTBURBONSA-N 1 0 481.616 3.771 50 0 JHAARO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)CSc1nnc2c3ccccc3n(C)c2n1 ZINC000012462575 526213698 /nfs/dbraw/zinc/21/36/98/526213698.db2.gz DFYVCPBYRSUYRV-NQIIRXRSSA-N 1 0 458.591 3.752 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)Nc2ccccc2)CC1 ZINC000036311041 526248010 /nfs/dbraw/zinc/24/80/10/526248010.db2.gz VHQBMUYRVVWCNV-WIOPSUGQSA-N 1 0 469.674 3.776 50 0 JHAARO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1 ZINC000012331351 527047415 /nfs/dbraw/zinc/04/74/15/527047415.db2.gz YOXSGYLKGJSZAH-FQEVSTJZSA-N 1 0 454.534 3.804 50 0 JHAARO Cc1ncc(C[NH2+][C@H](CO)Cc2ccccc2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc21 ZINC000095473867 527279574 /nfs/dbraw/zinc/27/95/74/527279574.db2.gz URUPQITWBKZLDH-NRFANRHFSA-N 1 0 458.514 3.832 50 0 JHAARO O=C(Nc1cccc(C(=O)NCC[NH+]2CCCCCC2)c1)c1nnc(COc2ccccc2)s1 ZINC000033027255 527328411 /nfs/dbraw/zinc/32/84/11/527328411.db2.gz SYOASVJGRJTAIU-UHFFFAOYSA-N 1 0 479.606 3.975 50 0 JHAARO O=c1c2c(ncn1Cc1ccncc1)sc1c2CC[C@H]([NH2+]Cc2cc(F)c(F)c(F)c2)C1 ZINC000020363498 527457269 /nfs/dbraw/zinc/45/72/69/527457269.db2.gz UWAWASSVIGIEAM-HNNXBMFYSA-N 1 0 456.493 3.966 50 0 JHAARO Cc1nn(-c2ccc(-c3ccc(C)c(C)c3)nn2)c(C)c1S(=O)(=O)NCC[N@H+]1CCCC[C@H]1C ZINC000033308202 527519314 /nfs/dbraw/zinc/51/93/14/527519314.db2.gz JZDMURFKUBHGCC-LJQANCHMSA-N 1 0 482.654 3.716 50 0 JHAARO COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000002262791 554122937 /nfs/dbraw/zinc/12/29/37/554122937.db2.gz JYPNUGAXARVEGJ-UHFFFAOYSA-N 1 0 458.921 3.898 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 ZINC000002659220 554273499 /nfs/dbraw/zinc/27/34/99/554273499.db2.gz UOHADROJPQHYDY-OAQYLSRUSA-N 1 0 464.031 3.937 50 0 JHAARO CCOc1cc(C[NH2+]CCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1 ZINC000002889958 554408446 /nfs/dbraw/zinc/40/84/46/554408446.db2.gz QAFDMBNKFWYEKC-UHFFFAOYSA-N 1 0 496.406 3.971 50 0 JHAARO CCOc1ccccc1C[NH+]1CCC(CNC(=O)CN2c3cc(C)ccc3O[C@H](CC)C2=O)CC1 ZINC000008812219 554693506 /nfs/dbraw/zinc/69/35/06/554693506.db2.gz IEEDOLRUEBRIFC-XMMPIXPASA-N 1 0 479.621 3.926 50 0 JHAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=O)CSc1nnnn1-c1c(C)cc(C)cc1C ZINC000008867882 554761564 /nfs/dbraw/zinc/76/15/64/554761564.db2.gz CWZXJGYEANDEOS-IRLDBZIGSA-N 1 0 462.623 3.823 50 0 JHAARO Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2)s1 ZINC000008912646 554803261 /nfs/dbraw/zinc/80/32/61/554803261.db2.gz JGOZWJBHCWCTGS-UHFFFAOYSA-N 1 0 478.666 3.943 50 0 JHAARO COc1cccc([C@@H](CNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)[NH+]2CCCC2)c1 ZINC000008940760 554831727 /nfs/dbraw/zinc/83/17/27/554831727.db2.gz SUJRHMFITZLDOH-RUZDIDTESA-N 1 0 468.557 3.961 50 0 JHAARO Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000008990551 554852005 /nfs/dbraw/zinc/85/20/05/554852005.db2.gz HAHDYBQGOBOPHE-HSZRJFAPSA-N 1 0 469.651 3.536 50 0 JHAARO COc1ccc(C(=O)Nc2ccc3c(c2)nc(CC[NH+]2CCN(c4ccccn4)CC2)n3C)cc1 ZINC000009187633 554960122 /nfs/dbraw/zinc/96/01/22/554960122.db2.gz KMKNDYNUEUCKDM-UHFFFAOYSA-N 1 0 470.577 3.594 50 0 JHAARO COc1cccc(NC(=O)COc2ccc(C(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)cc2)c1 ZINC000009315634 555090724 /nfs/dbraw/zinc/09/07/24/555090724.db2.gz QYHXAXPCDDECGX-QHCPKHFHSA-N 1 0 459.546 3.717 50 0 JHAARO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000009335582 555103150 /nfs/dbraw/zinc/10/31/50/555103150.db2.gz KHIKGMQAZLEFJD-UHFFFAOYSA-N 1 0 495.689 3.878 50 0 JHAARO CC(C)Cn1c2nnc(CCCC(=O)N3CCC([NH+]4CCCCC4)CC3)n2c2ccsc2c1=O ZINC000009431530 555200638 /nfs/dbraw/zinc/20/06/38/555200638.db2.gz MZLJOVBISSLFED-UHFFFAOYSA-N 1 0 484.670 3.561 50 0 JHAARO CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)CC2)cc1 ZINC000009465080 555238430 /nfs/dbraw/zinc/23/84/30/555238430.db2.gz BTMWNNLVOZYMNY-HSZRJFAPSA-N 1 0 473.639 3.757 50 0 JHAARO COc1ccc([C@H](CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)[NH+]2CCCCC2)cc1 ZINC000009465398 555239627 /nfs/dbraw/zinc/23/96/27/555239627.db2.gz BLWPWUAOASRSCA-DQEYMECFSA-N 1 0 485.650 3.500 50 0 JHAARO CC[NH+](CC)CCC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 ZINC000009506870 555290567 /nfs/dbraw/zinc/29/05/67/555290567.db2.gz DNBIVZOTJFCUGX-HXUWFJFHSA-N 1 0 465.704 3.948 50 0 JHAARO O=C(NCC1CC[NH+](Cc2ccccc2F)CC1)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21 ZINC000009528783 555322536 /nfs/dbraw/zinc/32/25/36/555322536.db2.gz QDIFTXZJFPIYAW-XMMPIXPASA-N 1 0 450.558 3.779 50 0 JHAARO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000009550003 555348467 /nfs/dbraw/zinc/34/84/67/555348467.db2.gz HRDSBXBVXUZANG-UHFFFAOYSA-N 1 0 466.552 3.998 50 0 JHAARO O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)ccc21 ZINC000009676849 555401330 /nfs/dbraw/zinc/40/13/30/555401330.db2.gz KYUPSDSCZVKCKE-UHFFFAOYSA-N 1 0 481.662 3.609 50 0 JHAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1 ZINC000019880019 555525257 /nfs/dbraw/zinc/52/52/57/555525257.db2.gz LQJQYHVGMQGFDO-UHFFFAOYSA-N 1 0 479.934 3.944 50 0 JHAARO Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCC[NH+]4CCCCCC4)nn3c2C)cc1 ZINC000009841122 555543844 /nfs/dbraw/zinc/54/38/44/555543844.db2.gz ZKXOUAGEOHKPOJ-UHFFFAOYSA-N 1 0 466.655 3.725 50 0 JHAARO Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCC[N@H+]4CCCC[C@H]4C)nn3c2C)cc1 ZINC000009841134 555543884 /nfs/dbraw/zinc/54/38/84/555543884.db2.gz MGNHXEPFDKSBIJ-GOSISDBHSA-N 1 0 466.655 3.723 50 0 JHAARO CC(C)[C@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000013813433 555628802 /nfs/dbraw/zinc/62/88/02/555628802.db2.gz YYHVMDIZWSYNEJ-OVCNXMPXSA-N 1 0 458.345 3.570 50 0 JHAARO Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000010219169 555652304 /nfs/dbraw/zinc/65/23/04/555652304.db2.gz UKPROVNOQWAHNC-JOCHJYFZSA-N 1 0 459.612 3.766 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)N(C)C3CCCCC3)cc12 ZINC000020136088 555660346 /nfs/dbraw/zinc/66/03/46/555660346.db2.gz LNBMIPTUDKBCRH-UHFFFAOYSA-N 1 0 451.615 3.805 50 0 JHAARO Cc1ccc(/C=C/C(=O)NCCCN2CC[NH+](CCCNC(=O)/C=C/c3ccc(C)cc3)CC2)cc1 ZINC000020166192 555677325 /nfs/dbraw/zinc/67/73/25/555677325.db2.gz GCOPKPUYCKRHKU-WXUKJITCSA-N 1 0 488.676 3.660 50 0 JHAARO O=C(Cc1nnc(-c2ccc(Br)cc2)o1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000020178107 555683769 /nfs/dbraw/zinc/68/37/69/555683769.db2.gz MDFGWEGDBVASTE-UHFFFAOYSA-N 1 0 455.356 3.822 50 0 JHAARO O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000014093320 555685789 /nfs/dbraw/zinc/68/57/89/555685789.db2.gz XAKRMQNNFJSIBA-QGZVFWFLSA-N 1 0 450.589 3.577 50 0 JHAARO CCN(C(=O)C[NH2+][C@@H](C)c1ccc(-c2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000014138625 555704964 /nfs/dbraw/zinc/70/49/64/555704964.db2.gz QVHRXTAUALSFGE-FQEVSTJZSA-N 1 0 497.599 3.538 50 0 JHAARO O=C(C[NH2+]CCO)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000010435177 555710067 /nfs/dbraw/zinc/71/00/67/555710067.db2.gz HBAZMWBNMRWJAA-AREMUKBSSA-N 1 0 465.557 3.799 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC(C)C)cc1 ZINC000020214641 555710331 /nfs/dbraw/zinc/71/03/31/555710331.db2.gz UFFAQPFEXOXVKN-VWLOTQADSA-N 1 0 484.641 3.595 50 0 JHAARO CCc1ccccc1NC(=O)CN1CCN(C(=O)C[NH2+][C@H](C)c2cccc3ccccc32)CC1 ZINC000014196725 555729222 /nfs/dbraw/zinc/72/92/22/555729222.db2.gz DJXNQYVVJAZAPZ-OAQYLSRUSA-N 1 0 458.606 3.836 50 0 JHAARO Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000014242175 555743688 /nfs/dbraw/zinc/74/36/88/555743688.db2.gz YYBLCZIAAXZIQF-UHFFFAOYSA-N 1 0 455.624 3.695 50 0 JHAARO COc1cc2c(cc1C[N@H+]1CCc3nnc(CNC(C)=O)n3CC1)oc(C)c2-c1ccccc1 ZINC000020271661 555748959 /nfs/dbraw/zinc/74/89/59/555748959.db2.gz DOBXSOMBMXLDQJ-UHFFFAOYSA-N 1 0 459.550 3.703 50 0 JHAARO Cc1ccc(NC(=O)[C@@H](c2ccccc2)[N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1Cl ZINC000014333587 555795055 /nfs/dbraw/zinc/79/50/55/555795055.db2.gz ZFHFXSKMMNJPBL-NFBKMPQASA-N 1 0 455.986 3.899 50 0 JHAARO C[N@H+](CCN1C(=O)S/C(=C\c2ccco2)C1=O)CCN1C(=O)S/C(=C\c2ccccc2)C1=O ZINC000020533401 555804812 /nfs/dbraw/zinc/80/48/12/555804812.db2.gz IETXJOKNIUYFFC-DJTQBEGKSA-N 1 0 483.571 3.984 50 0 JHAARO CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CC[NH+](C3CC3)CC2)c1 ZINC000014528352 555816544 /nfs/dbraw/zinc/81/65/44/555816544.db2.gz AUNPRTIGFJHEET-UHFFFAOYSA-N 1 0 462.015 3.517 50 0 JHAARO COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CC[NH+](Cc2ccc(OC)c(OC)c2)CC3)cc1 ZINC000014530667 555817582 /nfs/dbraw/zinc/81/75/82/555817582.db2.gz UVQKMIATXJSUAS-UHFFFAOYSA-N 1 0 495.620 3.962 50 0 JHAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+]([C@H](C)Cc1ccc(O)c(OC)c1)CC2 ZINC000014530582 555817698 /nfs/dbraw/zinc/81/76/98/555817698.db2.gz VQUNKHIZSXAYLE-OAQYLSRUSA-N 1 0 495.620 3.667 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](C/C=C/c1ccccc1)CC2 ZINC000014531605 555819041 /nfs/dbraw/zinc/81/90/41/555819041.db2.gz ZVEPQNBOTABISG-YRNVUSSQSA-N 1 0 463.578 3.654 50 0 JHAARO C[C@H]1CCc2c(sc(NC(=O)CN3CC[NH+](Cc4cccc5ccccc54)CC3)c2C(N)=O)C1 ZINC000020568843 555822337 /nfs/dbraw/zinc/82/23/37/555822337.db2.gz FWJBLGOCKSKIIN-SFHVURJKSA-N 1 0 476.646 3.881 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1c(F)cccc1F)CC2 ZINC000014540956 555831023 /nfs/dbraw/zinc/83/10/23/555831023.db2.gz PEVHENXSKLVRQG-UHFFFAOYSA-N 1 0 487.547 3.809 50 0 JHAARO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)C1 ZINC000015007381 555851949 /nfs/dbraw/zinc/85/19/49/555851949.db2.gz YEEKJLUBYLJZJZ-OAQYLSRUSA-N 1 0 456.594 3.862 50 0 JHAARO O=C(CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCCc1nc2ccccc2c(=O)[nH]1 ZINC000015007631 555852221 /nfs/dbraw/zinc/85/22/21/555852221.db2.gz AGPBDIIJVXNSFJ-RUZDIDTESA-N 1 0 468.557 3.608 50 0 JHAARO NC(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2nc(-c4ccccc4)cs2)CCO3)C1 ZINC000011979937 555876482 /nfs/dbraw/zinc/87/64/82/555876482.db2.gz IAUXCVAXXVSNTE-OAQYLSRUSA-N 1 0 462.619 3.902 50 0 JHAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 ZINC000012023874 555885663 /nfs/dbraw/zinc/88/56/63/555885663.db2.gz OJDJNZNMAZAVJQ-NRFANRHFSA-N 1 0 456.594 3.910 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cccc(I)c2)[NH+]2CCCC2)cc1 ZINC000015647201 555921895 /nfs/dbraw/zinc/92/18/95/555921895.db2.gz KGSKKNDAVLNOQE-IBGZPJMESA-N 1 0 450.320 3.867 50 0 JHAARO CN(C)S(=O)(=O)Nc1ccc(N2CCC([NH2+]Cc3ccc(OC(F)(F)F)cc3)CC2)cc1 ZINC000012154558 555927603 /nfs/dbraw/zinc/92/76/03/555927603.db2.gz WMCAYGXSLMDMQQ-UHFFFAOYSA-N 1 0 472.533 3.562 50 0 JHAARO COc1ccccc1N1CC[NH+](CCCNC(=O)c2noc3c2CSc2ccccc2-3)CC1 ZINC000015674059 555932902 /nfs/dbraw/zinc/93/29/02/555932902.db2.gz DBHASMNHJCCCDD-UHFFFAOYSA-N 1 0 464.591 3.898 50 0 JHAARO COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN(C(=O)[C@H]3CCC[N@H+](C)C3)C2)n1 ZINC000012190215 555937085 /nfs/dbraw/zinc/93/70/85/555937085.db2.gz KZRMPNOTYNFDKU-SFTDATJTSA-N 1 0 484.666 3.939 50 0 JHAARO Cc1cc(=O)c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000012191257 555938426 /nfs/dbraw/zinc/93/84/26/555938426.db2.gz BTZMJCMHPKRMDH-DEOSSOPVSA-N 1 0 487.600 3.700 50 0 JHAARO C[C@@]1(C(=O)NC2CCCC2)Cn2c3ccccc3nc2C(=O)N1CCC[NH+]1CCCCCC1 ZINC000015678066 555942499 /nfs/dbraw/zinc/94/24/99/555942499.db2.gz ZSUFYOXGEQFMHG-SANMLTNESA-N 1 0 451.615 3.576 50 0 JHAARO COc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)NC1CC[NH+](Cc3ccccc3)CC1)n2C ZINC000015681780 555951117 /nfs/dbraw/zinc/95/11/17/555951117.db2.gz QAAQTAOWVBNCNW-UHFFFAOYSA-N 1 0 460.578 3.708 50 0 JHAARO CC[NH+](CC)CCNC(=O)c1ccc(-c2nc(CS(=O)(=O)c3ccccc3)c(C)o2)cc1 ZINC000015682313 555951755 /nfs/dbraw/zinc/95/17/55/555951755.db2.gz BDIUAXMCUQZWBK-UHFFFAOYSA-N 1 0 455.580 3.696 50 0 JHAARO CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022917736 555971585 /nfs/dbraw/zinc/97/15/85/555971585.db2.gz QHIZHGQFKVUZFB-UHFFFAOYSA-N 1 0 481.666 3.549 50 0 JHAARO C[C@H]1CSc2ccc(S(=O)(=O)NCC3CC[NH+](CCc4cccs4)CC3)cc2NC1=O ZINC000015731221 555974364 /nfs/dbraw/zinc/97/43/64/555974364.db2.gz IOBFGCUCZSRMAY-INIZCTEOSA-N 1 0 479.693 3.661 50 0 JHAARO O=C1CCSc2ccc(S(=O)(=O)NCC3CC[NH+](Cc4cccc(Cl)c4)CC3)cc2N1 ZINC000015732079 555976039 /nfs/dbraw/zinc/97/60/39/555976039.db2.gz JCIDPJLGUVAKKS-UHFFFAOYSA-N 1 0 480.055 3.965 50 0 JHAARO CN(C)S(=O)(=O)c1ccc(=S)n(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022934505 555986928 /nfs/dbraw/zinc/98/69/28/555986928.db2.gz BIWWFSUJEQVSPH-UHFFFAOYSA-N 1 0 482.675 3.833 50 0 JHAARO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](Cc3ccccc3)[NH+](C)C)c2)cc1 ZINC000023053487 556002574 /nfs/dbraw/zinc/00/25/74/556002574.db2.gz GGWWGAQPIUVVCF-QHCPKHFHSA-N 1 0 451.592 3.699 50 0 JHAARO Cc1cccn2cc(COc3ccc(C(=O)Nc4ccc(N5CC[NH+](C)CC5)nc4)cc3)nc12 ZINC000023078253 556005907 /nfs/dbraw/zinc/00/59/07/556005907.db2.gz WKJQANYSKDDIQD-UHFFFAOYSA-N 1 0 456.550 3.621 50 0 JHAARO COc1ccc(C[N@@H+]2CCCN(C(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)CC2)cc1 ZINC000023245791 556033618 /nfs/dbraw/zinc/03/36/18/556033618.db2.gz DJUPNAREZMFOGQ-NRFANRHFSA-N 1 0 459.999 3.886 50 0 JHAARO COc1cc(C(=O)Nc2ccccc2N2CC[NH+](C)CC2)ccc1OCc1c(C)noc1C ZINC000012552250 556034984 /nfs/dbraw/zinc/03/49/84/556034984.db2.gz FHTREVLNSYIZES-UHFFFAOYSA-N 1 0 450.539 3.883 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)[NH+](C)C)cc1 ZINC000012557024 556043805 /nfs/dbraw/zinc/04/38/05/556043805.db2.gz XRAOHCJZJZKLLD-XMMPIXPASA-N 1 0 467.591 3.837 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCC[N@@H+]4CCCC[C@@H]4C)CC3)[nH]c2c1 ZINC000015868680 556045946 /nfs/dbraw/zinc/04/59/46/556045946.db2.gz USLQPSIGYYSCTM-RBUKOAKNSA-N 1 0 454.615 3.655 50 0 JHAARO COc1cc(C(=O)NC(=S)N[C@H](C)[C@@H](c2cccs2)[NH+]2CCCC2)cc(OC)c1OC ZINC000012561702 556055151 /nfs/dbraw/zinc/05/51/51/556055151.db2.gz ZWMFFHVASFZAJB-KUHUBIRLSA-N 1 0 463.625 3.604 50 0 JHAARO COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OC ZINC000023461936 556072830 /nfs/dbraw/zinc/07/28/30/556072830.db2.gz CRWKAXTYMLQWBV-RMKNXTFCSA-N 1 0 456.550 3.644 50 0 JHAARO O=C(NCCC[NH2+]C1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000012578236 556077356 /nfs/dbraw/zinc/07/73/56/556077356.db2.gz QJJNPBHQVBRUOX-UHFFFAOYSA-N 1 0 456.052 3.947 50 0 JHAARO CCCCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCSC)[NH2+][C@@]32c3ccccc3NC2=O)cc1 ZINC000015958518 556089903 /nfs/dbraw/zinc/08/99/03/556089903.db2.gz ZWQFXVINZGDZRP-MSZDEVHKSA-N 1 0 463.603 3.707 50 0 biogenic JHAARO O=C1Nc2c(cccc2Cl)[C@@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000015969174 556094839 /nfs/dbraw/zinc/09/48/39/556094839.db2.gz WJHHXTHCLJXEMZ-KYALDGGBSA-N 1 0 496.954 3.989 50 0 biogenic JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000015972083 556097343 /nfs/dbraw/zinc/09/73/43/556097343.db2.gz JYXGCELVKVPXJF-YDXRHMNESA-N 1 0 490.563 3.952 50 0 JHAARO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015996947 556103625 /nfs/dbraw/zinc/10/36/25/556103625.db2.gz LFDIDPHFTVIRKW-QLBZUPSYSA-N 1 0 470.356 3.839 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016009805 556108561 /nfs/dbraw/zinc/10/85/61/556108561.db2.gz GOOWNQDUXVFLCS-GDNALLQQSA-N 1 0 479.964 3.651 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016012829 556111685 /nfs/dbraw/zinc/11/16/85/556111685.db2.gz RPUXJFZEEZEZIQ-AJGMTHFWSA-N 1 0 451.954 3.533 50 0 JHAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]21 ZINC000016032857 556116990 /nfs/dbraw/zinc/11/69/90/556116990.db2.gz KWBXTLWKBVSEDS-MSZDEVHKSA-N 1 0 457.555 3.518 50 0 biogenic JHAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CC1 ZINC000024476099 556132174 /nfs/dbraw/zinc/13/21/74/556132174.db2.gz VGBOTBLHQGBZLL-UHFFFAOYSA-N 1 0 486.041 3.771 50 0 JHAARO COC(=O)c1cc(NC(=O)C[N@H+](Cc2ccc(OC)cc2)[C@H](C)Cc2cccs2)cn1C ZINC000024992551 556171202 /nfs/dbraw/zinc/17/12/02/556171202.db2.gz NRLKVJGLDBXQRA-QGZVFWFLSA-N 1 0 455.580 3.954 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccccc1 ZINC000012997850 556190298 /nfs/dbraw/zinc/19/02/98/556190298.db2.gz PAJGPGSMLDUBML-QFIPXVFZSA-N 1 0 462.575 3.549 50 0 JHAARO COc1cc(C[NH2+]C[C@H](c2ccco2)N2CCCCC2)cc(Br)c1OCC(=O)N(C)C ZINC000025355069 556210172 /nfs/dbraw/zinc/21/01/72/556210172.db2.gz JSKDWZHIMOYJPN-LJQANCHMSA-N 1 0 494.430 3.835 50 0 JHAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000013020491 556211465 /nfs/dbraw/zinc/21/14/65/556211465.db2.gz AGMKCKYFGNRINN-GHTZIAJQSA-N 1 0 480.030 3.677 50 0 JHAARO COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)[NH+]2CCCCC2)cc1 ZINC000013113208 556317150 /nfs/dbraw/zinc/31/71/50/556317150.db2.gz BLWPWUAOASRSCA-LOSJGSFVSA-N 1 0 485.650 3.500 50 0 JHAARO COc1ccc(-n2ccc(=O)c(C(=O)NC[C@H](c3cccs3)[NH+]3CCCCCC3)n2)cc1 ZINC000028292766 556329211 /nfs/dbraw/zinc/32/92/11/556329211.db2.gz HWSXJOVKOFYLMD-HXUWFJFHSA-N 1 0 452.580 3.650 50 0 JHAARO COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc(Br)c1O ZINC000032622612 556452338 /nfs/dbraw/zinc/45/23/38/556452338.db2.gz QUFMOOBZPAJXDU-IBGZPJMESA-N 1 0 487.350 3.767 50 0 JHAARO C[NH+]1CCC2(CC1)C[C@H](NC(=O)CCC(=O)N1CCC(c3ccccc3)=N1)c1ccccc1O2 ZINC000032676309 556469882 /nfs/dbraw/zinc/46/98/82/556469882.db2.gz YRKUMTWRNNSGJB-QHCPKHFHSA-N 1 0 460.578 3.508 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)[NH+]2CCCC2)cc1 ZINC000032780982 556493678 /nfs/dbraw/zinc/49/36/78/556493678.db2.gz BMWVQDWBSZGVLR-QHCPKHFHSA-N 1 0 493.633 3.726 50 0 JHAARO COc1cc(NC(=O)c2cnn(-c3cccc(F)c3)c2C2CC[NH2+]CC2)cc(OC)c1OC ZINC000008595149 562943696 /nfs/dbraw/zinc/94/36/96/562943696.db2.gz GEMPWXSVWVVTCA-UHFFFAOYSA-N 1 0 454.502 3.757 50 0 JHAARO O=C(CCC1CCCCC1)NCCn1ncc2c1ncnc2N1CC[NH+](Cc2ccccc2)CC1 ZINC000056965551 569593755 /nfs/dbraw/zinc/59/37/55/569593755.db2.gz UKJCEXBLGDFPCN-UHFFFAOYSA-N 1 0 475.641 3.625 50 0 JHAARO O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057315397 569596995 /nfs/dbraw/zinc/59/69/95/569596995.db2.gz YLWAVMRXEULSBC-UHFFFAOYSA-N 1 0 485.617 3.715 50 0 JHAARO Cn1nnnc1SCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000008723275 569599165 /nfs/dbraw/zinc/59/91/65/569599165.db2.gz CSYFROYMJDSGNV-UHFFFAOYSA-N 1 0 466.380 3.963 50 0 JHAARO Cc1ccc(S(=O)(=O)c2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cn2)cc1C ZINC000062006685 569610271 /nfs/dbraw/zinc/61/02/71/569610271.db2.gz ZTFXGDGWQJLWFQ-UHFFFAOYSA-N 1 0 463.603 3.926 50 0 JHAARO Cc1nnc(C(=O)Nc2cccc(C(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)c2)s1 ZINC000033022682 569619439 /nfs/dbraw/zinc/61/94/39/569619439.db2.gz BOMBLPLUOXBBGK-UHFFFAOYSA-N 1 0 467.570 3.880 50 0 JHAARO O=C(NCC[NH+]1CCCC1)c1ccc(CN2c3cc(-c4cccc(Cl)c4)nn3CCC2=O)cc1 ZINC000064816759 569633833 /nfs/dbraw/zinc/63/38/33/569633833.db2.gz BBULEMVJNMHHOB-UHFFFAOYSA-N 1 0 477.996 3.966 50 0 JHAARO C[C@@H](CCNC(=O)C1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1)[NH+]1CCCC1 ZINC000064873595 569641121 /nfs/dbraw/zinc/64/11/21/569641121.db2.gz FRVORINVHAMCJS-QFIPXVFZSA-N 1 0 487.648 3.652 50 0 JHAARO CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2)C(=O)NCC[NH+](C)C ZINC000034686393 569645303 /nfs/dbraw/zinc/64/53/03/569645303.db2.gz QFIGXLQCEJWCTF-FTJBHMTQSA-N 1 0 463.622 3.714 50 0 JHAARO CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2)C(=O)NCC[NH+](C)C ZINC000034686395 569645328 /nfs/dbraw/zinc/64/53/28/569645328.db2.gz QFIGXLQCEJWCTF-CLJLJLNGSA-N 1 0 463.622 3.714 50 0 JHAARO CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(Cl)cc2)cc1 ZINC000065074845 569657468 /nfs/dbraw/zinc/65/74/68/569657468.db2.gz NKANDFQDWGPZLH-UHFFFAOYSA-N 1 0 475.058 3.778 50 0 biogenic JHAARO CC[NH+]1CCN(c2c(CN(CCOC)C(=O)C3CCCCC3)c(C)nn2-c2ccccc2)CC1 ZINC000034831866 569664332 /nfs/dbraw/zinc/66/43/32/569664332.db2.gz MXELZNPADVZJAA-UHFFFAOYSA-N 1 0 467.658 3.878 50 0 JHAARO CCNc1cc(N2CCC(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2)ncn1 ZINC000065274274 569670084 /nfs/dbraw/zinc/67/00/84/569670084.db2.gz KFIPSXBQEMBCEC-UHFFFAOYSA-N 1 0 450.631 3.686 50 0 JHAARO Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000065329751 569674927 /nfs/dbraw/zinc/67/49/27/569674927.db2.gz UYBBNGUYMMXTHF-UHFFFAOYSA-N 1 0 454.546 3.735 50 0 JHAARO CSc1ccc(S(=O)(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1C(=O)N1CCCC1 ZINC000065362737 569675244 /nfs/dbraw/zinc/67/52/44/569675244.db2.gz LWORWNHQRBZWFG-UHFFFAOYSA-N 1 0 489.663 3.918 50 0 JHAARO COc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(F)cc2)cc1OC ZINC000035372902 569683358 /nfs/dbraw/zinc/68/33/58/569683358.db2.gz TYQLCQNPTLIUHG-UHFFFAOYSA-N 1 0 470.570 3.838 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)NCc3cccc(CN4CCO[C@H](C)C4)c3)cc2C)CC1 ZINC000069972759 569694266 /nfs/dbraw/zinc/69/42/66/569694266.db2.gz JWKFAYXXJQASGM-JOCHJYFZSA-N 1 0 465.642 3.679 50 0 JHAARO COCCn1cc(C(=O)NC2CC[NH+](Cc3ccc(OC)c(OC)c3)CC2)c2ccccc21 ZINC000079464400 569707423 /nfs/dbraw/zinc/70/74/23/569707423.db2.gz WMGWGYSYQWSROD-UHFFFAOYSA-N 1 0 451.567 3.699 50 0 JHAARO CCC[NH+]1CCN(CCNC(=O)c2ccc(Nc3ccnc(-c4ccc(F)cc4)n3)cc2)CC1 ZINC000085649508 569712339 /nfs/dbraw/zinc/71/23/39/569712339.db2.gz URQYKORNYDFCMQ-UHFFFAOYSA-N 1 0 462.573 3.784 50 0 JHAARO COc1ccccc1CCNC(=O)[C@@H]1Cc2ccccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000035870525 569718311 /nfs/dbraw/zinc/71/83/11/569718311.db2.gz HAVGVGQSESOEKU-XNMGPUDCSA-N 1 0 455.602 3.917 50 0 JHAARO O=C(C[NH2+]CCO)N1N=C(c2ccsc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000096012521 569731695 /nfs/dbraw/zinc/73/16/95/569731695.db2.gz PWTDNACJLACDIM-XMMPIXPASA-N 1 0 471.586 3.860 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)N(C)C(=O)N[C@@H]1c1cc(C)ccc1C ZINC000035991286 569744310 /nfs/dbraw/zinc/74/43/10/569744310.db2.gz MXUIGXNMCKSBTA-AREMUKBSSA-N 1 0 476.621 3.635 50 0 JHAARO COCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCSCC1)C[C@@H](O)COCc1ccco1 ZINC000036249938 569758106 /nfs/dbraw/zinc/75/81/06/569758106.db2.gz DSSLINQVGZROPI-OAQYLSRUSA-N 1 0 487.622 3.514 50 0 JHAARO CCOC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccccc2F)CC1 ZINC000036340849 569764025 /nfs/dbraw/zinc/76/40/25/569764025.db2.gz RROJJTVWABYCSR-HSZRJFAPSA-N 1 0 478.612 3.955 50 0 JHAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccc(OC)cc3OC)C[C@@H]2c2ccc(C)cc2C)CC1 ZINC000036345776 569768272 /nfs/dbraw/zinc/76/82/72/569768272.db2.gz JIJPXDBIVRHQJJ-RUZDIDTESA-N 1 0 464.610 3.636 50 0 JHAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000036648988 569779745 /nfs/dbraw/zinc/77/97/45/569779745.db2.gz DREPJCXUNDNXGA-FQEVSTJZSA-N 1 0 482.028 4.522 50 0 JHAARO Cc1ccc([C@@H]2c3cc(OCC(=O)NCC[NH+](C)C)ccc3CCN2C(=O)C2CCCC2)cc1 ZINC000037281087 569782640 /nfs/dbraw/zinc/78/26/40/569782640.db2.gz HRJBSJOQLMBVBC-HHHXNRCGSA-N 1 0 463.622 3.716 50 0 JHAARO COCC[NH+]1CCN(c2nc3nn(-c4cccc(C)c4)c(N)c3c(-c3ccc(Cl)cc3)n2)CC1 ZINC000037358583 569783805 /nfs/dbraw/zinc/78/38/05/569783805.db2.gz ZXWGIFKWKKVDFQ-UHFFFAOYSA-N 1 0 478.000 3.795 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000101407685 569797078 /nfs/dbraw/zinc/79/70/78/569797078.db2.gz PEGRHPCEDBXBQM-DFIMXKNXSA-N 1 0 451.526 3.685 50 0 JHAARO CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(C)(C)[NH+]3CCCCC3)cc2)cc1 ZINC000039725220 569811111 /nfs/dbraw/zinc/81/11/11/569811111.db2.gz KTTSSWKBAFTPDE-UHFFFAOYSA-N 1 0 457.596 3.684 50 0 JHAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)[C@@H](CC(C)C)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000102402452 569812810 /nfs/dbraw/zinc/81/28/10/569812810.db2.gz GDRSPEDAPNAROY-ZRCGQRJVSA-N 1 0 479.625 3.683 50 0 JHAARO CC(C)N(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C(F)(F)F)c1 ZINC000040142756 569817740 /nfs/dbraw/zinc/81/77/40/569817740.db2.gz AULTUNRGAVXGDG-UHFFFAOYSA-N 1 0 498.571 3.738 50 0 JHAARO CCC1=C(C(=O)OC)[C@@H](c2cccc(OC)c2)N2C(CC(=O)NCC[C@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102763895 569822687 /nfs/dbraw/zinc/82/26/87/569822687.db2.gz VITMDNMPTJWPJD-HOYKHHGWSA-N 1 0 498.649 3.824 50 0 JHAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCCCC3)N2[C@@H]1c1ccc(C)cc1 ZINC000102941106 569829615 /nfs/dbraw/zinc/82/96/15/569829615.db2.gz OFKARFWTYZCUOF-HSZRJFAPSA-N 1 0 468.623 3.735 50 0 JHAARO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000103581390 569836370 /nfs/dbraw/zinc/83/63/70/569836370.db2.gz MSWPKETUEDUQGV-NYHFZMIOSA-N 1 0 463.365 3.791 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@@H+]2CCC[C@H](C)C2)[C@@H]1c1cccs1 ZINC000103726567 569837421 /nfs/dbraw/zinc/83/74/21/569837421.db2.gz UMYKXZQDBKPUNF-IGKWTDBASA-N 1 0 469.651 3.913 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@H](O)COC(C)C ZINC000105003957 569849472 /nfs/dbraw/zinc/84/94/72/569849472.db2.gz NXBWNZQLVIBNQH-NZQKXSOJSA-N 1 0 478.630 3.890 50 0 JHAARO C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@@H](c2nccn2C)c2ccc(F)cc2)c1 ZINC000229569784 570040568 /nfs/dbraw/zinc/04/05/68/570040568.db2.gz NWGYVSJYQAYEQX-VGOFRKELSA-N 1 0 470.570 3.642 50 0 JHAARO O=C1[C@@H]2[C@H](Cc3ccccc3)[NH2+][C@H](c3cccnc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000245239978 570058038 /nfs/dbraw/zinc/05/80/38/570058038.db2.gz JGAFSLQGKQERLF-LNRXMEIDSA-N 1 0 462.347 3.906 50 0 JHAARO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000245245697 570059089 /nfs/dbraw/zinc/05/90/89/570059089.db2.gz GEEXJIYBFWBDSH-ORQYLMBXSA-N 1 0 456.329 3.733 50 0 JHAARO CC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000245329653 570066296 /nfs/dbraw/zinc/06/62/96/570066296.db2.gz UXEFLGCRXMHKNJ-SIKLNZKXSA-N 1 0 464.603 3.501 50 0 JHAARO COC(=O)CC[C@@H]1C[N@H+](Cc2ccccc2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 ZINC000247841787 570069894 /nfs/dbraw/zinc/06/98/94/570069894.db2.gz OIJYVUARTLZTEQ-DNQXCXABSA-N 1 0 451.611 3.661 50 0 JHAARO CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccc(Cl)cc4N4CC[N@H+](C)C[C@H]43)C2=O)cc1 ZINC000248288495 570077433 /nfs/dbraw/zinc/07/74/33/570077433.db2.gz HWFWCNVCYGXCFB-WIOPSUGQSA-N 1 0 466.969 3.602 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248341954 570078080 /nfs/dbraw/zinc/07/80/80/570078080.db2.gz WYVDJKTXZNTTHU-AMZZYFJHSA-N 1 0 451.526 3.888 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CC[C@H](Cn2cnc3ccccc3c2=O)CC1 ZINC000252459930 570081229 /nfs/dbraw/zinc/08/12/29/570081229.db2.gz AHCYPWYDRXIJKT-YHBQERECSA-N 1 0 458.606 3.984 50 0 JHAARO CCn1c2ccccc2cc(CN2CC[NH+](Cc3cc4ccccc4n(CC)c3=O)CC2)c1=O ZINC000253400332 570096624 /nfs/dbraw/zinc/09/66/24/570096624.db2.gz DVZHAZLYHWNXAT-UHFFFAOYSA-N 1 0 456.590 3.674 50 0 JHAARO CC(C)C[N@@H+]1CC[C@@H](CN(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(Cc3cccs3)C2=O)C1 ZINC000299762153 570174740 /nfs/dbraw/zinc/17/47/40/570174740.db2.gz RQARSKOANCXBOJ-KDYSTLNUSA-N 1 0 481.662 3.771 50 0 JHAARO Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)CC2)c1C ZINC000003292831 194268329 /nfs/dbraw/zinc/26/83/29/194268329.db2.gz BVYBTXBNAJZOBT-XMMPIXPASA-N 1 0 471.667 3.740 50 0 JHAARO O=C(NCCC[NH+]1CCCCCC1)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000003670339 194357986 /nfs/dbraw/zinc/35/79/86/194357986.db2.gz NVDABUACJMGAPX-XMMPIXPASA-N 1 0 456.974 3.920 50 0 JHAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 ZINC000004734052 194394545 /nfs/dbraw/zinc/39/45/45/194394545.db2.gz DVXOOZUJXKHDEL-LOSJGSFVSA-N 1 0 482.625 3.638 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C ZINC000004788884 194399540 /nfs/dbraw/zinc/39/95/40/194399540.db2.gz MWMKBGJFWNOYDK-IBGZPJMESA-N 1 0 452.599 3.524 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1 ZINC000009405507 194744721 /nfs/dbraw/zinc/74/47/21/194744721.db2.gz GUXJAXTYKXANGA-NRFANRHFSA-N 1 0 455.603 3.732 50 0 JHAARO COc1ccc([C@H](CNC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)[NH+]2CCCC2)cc1 ZINC000009665522 194864135 /nfs/dbraw/zinc/86/41/35/194864135.db2.gz NWFWLDZKXCSJNW-URXFXBBRSA-N 1 0 450.583 3.892 50 0 JHAARO CC[NH+](CC)Cc1ccc(CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 ZINC000012759232 195109879 /nfs/dbraw/zinc/10/98/79/195109879.db2.gz XXTJHLDCLCCUCK-UHFFFAOYSA-N 1 0 489.546 3.518 50 0 JHAARO Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccc(F)c2)[NH+](C)C)cc1 ZINC000012768940 195116178 /nfs/dbraw/zinc/11/61/78/195116178.db2.gz GMPQILPCMKMGAD-HSZRJFAPSA-N 1 0 455.555 3.968 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1cccs1 ZINC000012774549 195119641 /nfs/dbraw/zinc/11/96/41/195119641.db2.gz MHIYGSWOOLIUSO-QGZVFWFLSA-N 1 0 490.478 3.875 50 0 JHAARO COc1ccc([C@@H](CNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)[NH+](C)C)cc1 ZINC000012780573 195124244 /nfs/dbraw/zinc/12/42/44/195124244.db2.gz AEJPVLVRKUQIRO-JOCHJYFZSA-N 1 0 476.602 3.861 50 0 JHAARO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C[N@H+](CCC(C)C)C1CC1 ZINC000012847605 195152992 /nfs/dbraw/zinc/15/29/92/195152992.db2.gz YGMLMJZDTGMFJB-UHFFFAOYSA-N 1 0 451.633 3.709 50 0 JHAARO CCC(CC)[C@H](CNC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)[NH+]1CCOCC1 ZINC000012878028 195167144 /nfs/dbraw/zinc/16/71/44/195167144.db2.gz PKLAKTIOIDIOTF-HKUYNNGSSA-N 1 0 473.561 3.762 50 0 JHAARO Cc1ccc(C2=NN(CC(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)C(=O)CC2)cc1 ZINC000020723614 195206975 /nfs/dbraw/zinc/20/69/75/195206975.db2.gz NCHCVYHPEHKEMT-UHFFFAOYSA-N 1 0 460.622 3.783 50 0 JHAARO COc1ccc(OC)c(CCNC(=O)c2cnn(-c3ccc(F)cc3F)c2C2CC[NH2+]CC2)c1 ZINC000020941021 195255702 /nfs/dbraw/zinc/25/57/02/195255702.db2.gz RWWIZXLUUHYRDB-UHFFFAOYSA-N 1 0 470.520 3.607 50 0 JHAARO COc1ccc([C@H](CN2CC[NH+](C)CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 ZINC000058341029 195377973 /nfs/dbraw/zinc/37/79/73/195377973.db2.gz XNCPLJVHKVNNHJ-FQEVSTJZSA-N 1 0 452.477 3.704 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Cc1ccccc1 ZINC000021903147 195328912 /nfs/dbraw/zinc/32/89/12/195328912.db2.gz FBGOULAUMWNOMF-OAQYLSRUSA-N 1 0 478.058 3.807 50 0 JHAARO Cc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)[NH+](C)C)cc1 ZINC000058159892 195368461 /nfs/dbraw/zinc/36/84/61/195368461.db2.gz QZGMDBKCMYZRKW-DEOSSOPVSA-N 1 0 451.592 3.853 50 0 JHAARO C[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1)[NH+]1CCC(C)CC1 ZINC000058163165 195369727 /nfs/dbraw/zinc/36/97/27/195369727.db2.gz DQJVNZHHJXETAN-ZWKOTPCHSA-N 1 0 456.052 3.611 50 0 JHAARO CC(C)C(=O)N(CC[NH+]1CCCC1)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000036121290 519451564 /nfs/dbraw/zinc/45/15/64/519451564.db2.gz WKMLCYUBBQUOLK-HSZRJFAPSA-N 1 0 487.641 3.972 50 0 JHAARO CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000033028440 519698895 /nfs/dbraw/zinc/69/88/95/519698895.db2.gz SWTHDSNCRDUPTK-RPWUZVMVSA-N 1 0 452.986 3.822 50 0 JHAARO CC(C)OC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)CC1CC1 ZINC000036310183 519773947 /nfs/dbraw/zinc/77/39/47/519773947.db2.gz BJPMZBVDTOYAQI-QPPBQGQZSA-N 1 0 490.641 3.890 50 0 JHAARO CC(C)[C@@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000020503706 519806730 /nfs/dbraw/zinc/80/67/30/519806730.db2.gz YYHVMDIZWSYNEJ-DWKCODDLSA-N 1 0 458.345 3.570 50 0 JHAARO CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC[NH+](C)C)CC(=O)N32)cc1 ZINC000002158127 519839766 /nfs/dbraw/zinc/83/97/66/519839766.db2.gz GLNJAUHWOSRMOG-SHQCIBLASA-N 1 0 458.606 3.928 50 0 biogenic JHAARO CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306732 520090465 /nfs/dbraw/zinc/09/04/65/520090465.db2.gz GWFBDIXASUQUHW-FQEVSTJZSA-N 1 0 457.546 3.864 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C ZINC000008595559 520476063 /nfs/dbraw/zinc/47/60/63/520476063.db2.gz UOORRMDWARSTQE-UHFFFAOYSA-N 1 0 475.593 3.738 50 0 JHAARO CC[NH+](CC)CCN(C)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1-c1ccco1 ZINC000014982218 520638427 /nfs/dbraw/zinc/63/84/27/520638427.db2.gz HCYIGJKGERXVRI-UHFFFAOYSA-N 1 0 488.548 3.732 50 0 JHAARO CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c1C ZINC000008617153 521384408 /nfs/dbraw/zinc/38/44/08/521384408.db2.gz QVWZUQMWPMNIGH-UHFFFAOYSA-N 1 0 475.033 3.723 50 0 JHAARO CCC(CC)C(=O)N(CC[NH+](C)C)Cc1cc2c(cc(OC)c(OC)c2OC)nc1N(C)C ZINC000020389183 521483965 /nfs/dbraw/zinc/48/39/65/521483965.db2.gz BKRHCWIIYURXSB-UHFFFAOYSA-N 1 0 460.619 3.653 50 0 JHAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cnn(-c3ccccc3)c1)CC2 ZINC000014746951 521524138 /nfs/dbraw/zinc/52/41/38/521524138.db2.gz FGVMKHVYTRKVTF-UHFFFAOYSA-N 1 0 469.589 3.658 50 0 JHAARO COC1CC[NH+](Cc2ccc(C(=O)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)cc2)CC1 ZINC000040153420 522704974 /nfs/dbraw/zinc/70/49/74/522704974.db2.gz AIAYZZVTXOROQD-UHFFFAOYSA-N 1 0 478.589 3.804 50 0 JHAARO C[N@H+](CCNC(=O)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)cc1)Cc1ccccc1 ZINC000035459239 522861742 /nfs/dbraw/zinc/86/17/42/522861742.db2.gz WXFQRBGMRJUAJY-MHZLTWQESA-N 1 0 496.611 3.700 50 0 JHAARO COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)CCCc2cccs2)CCO3)CC1 ZINC000012454887 522915393 /nfs/dbraw/zinc/91/53/93/522915393.db2.gz PMPUNWALDDWCHS-UHFFFAOYSA-N 1 0 456.608 3.877 50 0 JHAARO COc1ccc(-c2noc3ncnc(N4CCC(C(=O)NCCC[N@@H+]5CCC[C@H](C)C5)CC4)c32)cc1 ZINC000033084956 523304737 /nfs/dbraw/zinc/30/47/37/523304737.db2.gz USABYGXTVMUQRJ-IBGZPJMESA-N 1 0 492.624 3.748 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)C12CCCCC2 ZINC000085875052 523810371 /nfs/dbraw/zinc/81/03/71/523810371.db2.gz INOVFWMWUAKSFU-FTBPSBKWSA-N 1 0 467.654 3.956 50 0 biogenic JHAARO COc1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC(C)C)cc1OC ZINC000014533050 524025758 /nfs/dbraw/zinc/02/57/58/524025758.db2.gz PJFIHJUQCDMAHK-UHFFFAOYSA-N 1 0 466.582 3.554 50 0 JHAARO CCc1ccc([C@@H](CNC(=O)CCc2nc(-c3ccc(OC)c(OC)c3)no2)[NH+](C)C)cc1 ZINC000022684186 524029841 /nfs/dbraw/zinc/02/98/41/524029841.db2.gz KGMBYLZGVMAUII-HXUWFJFHSA-N 1 0 452.555 3.668 50 0 JHAARO C[NH+](C)CCCn1c(=O)nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c1CCCC2 ZINC000009748049 524058022 /nfs/dbraw/zinc/05/80/22/524058022.db2.gz VBXNUMWELLYRKG-UHFFFAOYSA-N 1 0 484.544 3.703 50 0 JHAARO Cc1cccc(CNC(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3cc(C)ccc3C)c2)c1 ZINC000033034365 524428073 /nfs/dbraw/zinc/42/80/73/524428073.db2.gz KRVCKNROLLNKNE-UHFFFAOYSA-N 1 0 492.645 3.752 50 0 JHAARO C[C@@H](Cc1ccc2c(c1)OCO2)C[NH+]1CCC2(C[C@H]2C(=O)NCCc2nc3ccccc3n2C)CC1 ZINC000012242579 524900391 /nfs/dbraw/zinc/90/03/91/524900391.db2.gz UGEMCZGDBJGXKP-UNMCSNQZSA-N 1 0 488.632 3.942 50 0 JHAARO Cc1cc(N2CCC(C(=O)NCC[NH+]3CCCCC3)CC2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000033275030 525052081 /nfs/dbraw/zinc/05/20/81/525052081.db2.gz FZDNKUVTGTWKCB-UHFFFAOYSA-N 1 0 464.589 3.662 50 0 JHAARO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3C[N@@H+]3CCCC[C@@H]3C)c2)C[C@H](C)O1 ZINC000046809682 525053333 /nfs/dbraw/zinc/05/33/33/525053333.db2.gz ODSQAJJGJCYUEA-FDFHNCONSA-N 1 0 499.677 3.789 50 0 JHAARO COc1ccc(S[C@H]2C[C@@H](C(=O)N3CCOCC3)[N@@H+](C3C4CC5CC(C4)CC3C5)C2)cc1 ZINC000014969129 525113781 /nfs/dbraw/zinc/11/37/81/525113781.db2.gz QQXKRPWLLKOEJE-TYNAOWFZSA-N 1 0 456.652 3.914 50 0 JHAARO COc1ccc([C@@H](CNC(=O)CSc2nncn2-c2ccccc2F)[NH+]2CCCCC2)cc1 ZINC000012516880 525182680 /nfs/dbraw/zinc/18/26/80/525182680.db2.gz KQWVSZSEEVGUHZ-JOCHJYFZSA-N 1 0 469.586 3.851 50 0 JHAARO CS(=O)(=O)Nc1cc(C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(C(=O)N2CCCCC2)c1 ZINC000012279198 525214473 /nfs/dbraw/zinc/21/44/73/525214473.db2.gz UAOWFMDAKZHMGA-UHFFFAOYSA-N 1 0 469.529 3.993 50 0 JHAARO Cc1c(C(=O)NCC[NH+]2CCC(c3ccccc3)CC2)sc2ncnc(N[C@H]3CCOC3)c12 ZINC000014951325 525612189 /nfs/dbraw/zinc/61/21/89/525612189.db2.gz CESFABCQTVAAPP-FQEVSTJZSA-N 1 0 465.623 3.810 50 0 JHAARO Cc1ccc(-c2ccc(NCC[NH+]3CCCCCC3)nn2)cc1S(=O)(=O)N1CCCCC1 ZINC000065009324 525754040 /nfs/dbraw/zinc/75/40/40/525754040.db2.gz OCEIUPUKABSFML-UHFFFAOYSA-N 1 0 457.644 3.915 50 0 JHAARO COc1cccc(CN2C(=O)N(CCC(C)C)C3(CC[NH+](Cc4cnn(C)c4C)CC3)C2=O)c1 ZINC000014746568 525928178 /nfs/dbraw/zinc/92/81/78/525928178.db2.gz KPASXVBJSMZOFB-UHFFFAOYSA-N 1 0 467.614 3.582 50 0 JHAARO Cc1c2cnn(CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(=O)c2c(C)n1Cc1ccccc1 ZINC000020417080 525993242 /nfs/dbraw/zinc/99/32/42/525993242.db2.gz WBVCIJPDDDRXMO-UHFFFAOYSA-N 1 0 483.616 3.644 50 0 JHAARO Cc1c2cnn(CC(=O)NCCC[N@H+]3[C@H](C)CCC[C@@H]3C)c(=O)c2c(C)n1Cc1ccccc1F ZINC000020417599 525993590 /nfs/dbraw/zinc/99/35/90/525993590.db2.gz IJUGCWJYDFTUIS-KDURUIRLSA-N 1 0 481.616 3.771 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000015972087 526221036 /nfs/dbraw/zinc/22/10/36/526221036.db2.gz JYXGCELVKVPXJF-ZASNTINBSA-N 1 0 490.563 3.952 50 0 JHAARO Cc1cc(C(=O)N2CCC[C@@H](COc3ccc(C[N@H+](C)CCc4ccccn4)cc3)C2)n(C)n1 ZINC000014969601 526245913 /nfs/dbraw/zinc/24/59/13/526245913.db2.gz DIDXLPZWKYQUDH-HSZRJFAPSA-N 1 0 461.610 3.729 50 0 JHAARO Fc1ccc(-c2noc(CCc3nnc4ccc(N5CC[NH+](C6CCCCC6)CC5)nn43)n2)cc1 ZINC000033279884 526318631 /nfs/dbraw/zinc/31/86/31/526318631.db2.gz KFMXKZJMWBPRDC-UHFFFAOYSA-N 1 0 476.560 3.553 50 0 JHAARO c1ccc(Cn2c(SCCN3CCOCC3)nnc2C2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000014883703 526480242 /nfs/dbraw/zinc/48/02/42/526480242.db2.gz IIDNORZPIIMORW-UHFFFAOYSA-N 1 0 478.666 3.525 50 0 JHAARO O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NCCCn1nnc2ccccc21 ZINC000014888733 526495993 /nfs/dbraw/zinc/49/59/93/526495993.db2.gz UDIDCKRJYFBIJZ-SANMLTNESA-N 1 0 455.562 3.964 50 0 JHAARO O=C(CN1C(=O)CN(C(=O)Nc2ccc(F)cc2)c2ccccc21)N1CCC([NH+]2CCCCC2)CC1 ZINC000035446631 526709207 /nfs/dbraw/zinc/70/92/07/526709207.db2.gz GNQAWQMUFSGTAL-UHFFFAOYSA-N 1 0 493.583 3.688 50 0 JHAARO O=C(c1cn(C2CC[NH+](Cc3ccc(-c4cccc(Cl)c4)o3)CC2)nn1)N1CCOCC1 ZINC000014987571 526864134 /nfs/dbraw/zinc/86/41/34/526864134.db2.gz IFSTYKLGBWBDJZ-UHFFFAOYSA-N 1 0 455.946 3.501 50 0 JHAARO O=C(Cc1ccc(N2CCC([NH2+]CCOc3cccnc3)CC2)cc1)NCCc1cccc(F)c1 ZINC000012243591 527235840 /nfs/dbraw/zinc/23/58/40/527235840.db2.gz QUQCOEPVSLVAJP-UHFFFAOYSA-N 1 0 476.596 3.760 50 0 JHAARO Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]Cc2ccc(OC(F)(F)F)cc2)C4)cn1 ZINC000014881386 527240290 /nfs/dbraw/zinc/24/02/90/527240290.db2.gz RFBCVIVTAIDULQ-INIZCTEOSA-N 1 0 489.523 3.786 50 0 JHAARO Cc1nn(-c2ccc(-c3ccc(C)c(C)c3)nn2)c(C)c1S(=O)(=O)NCCC[NH+]1CCCCC1 ZINC000033308199 527519153 /nfs/dbraw/zinc/51/91/53/527519153.db2.gz QVVIGIBBCPRBEV-UHFFFAOYSA-N 1 0 482.654 3.717 50 0 JHAARO Nc1nonc1C(=O)NCC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000016385011 527580507 /nfs/dbraw/zinc/58/05/07/527580507.db2.gz GDXWISDBMHKDOH-UHFFFAOYSA-N 1 0 470.744 3.711 50 0 JHAARO O=C(NCCC[NH+]1CCCCC1)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1 ZINC000033260164 527664098 /nfs/dbraw/zinc/66/40/98/527664098.db2.gz MFQJUCLTYJLVLH-UHFFFAOYSA-N 1 0 482.032 3.653 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)[C@H]1CCCN(c2nccc3sccc32)C1 ZINC000033174404 527667355 /nfs/dbraw/zinc/66/73/55/527667355.db2.gz CCKRBXWGWZNYSN-NRFANRHFSA-N 1 0 463.651 3.841 50 0 JHAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000002104877 554045608 /nfs/dbraw/zinc/04/56/08/554045608.db2.gz MFEBZGVGGHPYMT-AVWDQLLDSA-N 1 0 460.014 3.908 50 0 biogenic JHAARO CCC[NH+](CCC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccccc1F ZINC000004799426 554481326 /nfs/dbraw/zinc/48/13/26/554481326.db2.gz JTQYAVUALUXEBI-LOSJGSFVSA-N 1 0 485.600 3.992 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccccc1F ZINC000004799153 554481405 /nfs/dbraw/zinc/48/14/05/554481405.db2.gz LVBLYCDUJKLATR-ZEQRLZLVSA-N 1 0 471.573 3.602 50 0 JHAARO CC[N@@H+]1CCC[C@H]1CNC(=O)CCc1c(C)c2c(OC)cc3c(c2oc1=O)CCC(C)(C)O3 ZINC000008765342 554665836 /nfs/dbraw/zinc/66/58/36/554665836.db2.gz TZVMAFBBUDTGTC-KRWDZBQOSA-N 1 0 456.583 3.747 50 0 biogenic JHAARO CC(=O)Nc1cc(C(=O)NCCC[NH+]2CCC(C)CC2)ccc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000008813017 554695083 /nfs/dbraw/zinc/69/50/83/554695083.db2.gz XKOBKBHWXCFMSC-UHFFFAOYSA-N 1 0 492.041 3.983 50 0 JHAARO CC1=C(C(=O)Nc2ccccc2C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)SCCO1 ZINC000009115127 554901913 /nfs/dbraw/zinc/90/19/13/554901913.db2.gz ZEYKEMOZXGBGNU-UHFFFAOYSA-N 1 0 498.624 3.701 50 0 JHAARO CC[N@H+](CCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)Cc1ccccc1 ZINC000009211241 554980948 /nfs/dbraw/zinc/98/09/48/554980948.db2.gz WLJMRPUKLBXIKA-UHFFFAOYSA-N 1 0 489.668 3.798 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 ZINC000009216750 554985314 /nfs/dbraw/zinc/98/53/14/554985314.db2.gz STBQDQLEDZJTMK-UHFFFAOYSA-N 1 0 499.036 3.608 50 0 JHAARO CCCC[N@H+](CC)CCCNC(=O)C1CCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000009226023 554998607 /nfs/dbraw/zinc/99/86/07/554998607.db2.gz YLUYYXQFLIEWMY-UHFFFAOYSA-N 1 0 487.645 3.594 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)[NH+]2CCCCC2)cc1 ZINC000009257733 555033844 /nfs/dbraw/zinc/03/38/44/555033844.db2.gz FDKYNXPFUJETHC-VWLOTQADSA-N 1 0 497.617 3.724 50 0 JHAARO Cc1ccc(C)n1CC[NH+]1CCN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)CC1 ZINC000009358763 555122726 /nfs/dbraw/zinc/12/27/26/555122726.db2.gz ONVDWJPDVPWFAB-UHFFFAOYSA-N 1 0 472.659 3.567 50 0 JHAARO COc1ccc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3ccccc3S(C)(=O)=O)nc21 ZINC000009387337 555149356 /nfs/dbraw/zinc/14/93/56/555149356.db2.gz SFECHVREUVGSIU-UHFFFAOYSA-N 1 0 461.609 3.615 50 0 JHAARO COc1ccc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc21 ZINC000009387359 555149396 /nfs/dbraw/zinc/14/93/96/555149396.db2.gz TUVNPFPQBHYMFX-UHFFFAOYSA-N 1 0 461.609 3.615 50 0 JHAARO Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCC[N@@H+](C)C3CCCCC3)cc1CC2 ZINC000009441805 555212836 /nfs/dbraw/zinc/21/28/36/555212836.db2.gz JXHZRLWNYAZPST-UHFFFAOYSA-N 1 0 481.641 3.557 50 0 JHAARO Cc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)nc21 ZINC000009505631 555290071 /nfs/dbraw/zinc/29/00/71/555290071.db2.gz AOEQWJPEEGMOGQ-QGZVFWFLSA-N 1 0 492.692 3.723 50 0 JHAARO O=c1cc(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2ccc(Br)cn12 ZINC000009512166 555301990 /nfs/dbraw/zinc/30/19/90/555301990.db2.gz BKFCSCNNMIUVMB-GOSISDBHSA-N 1 0 456.340 3.955 50 0 JHAARO C[NH+](C)CCCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nc2ccccc2c1=O ZINC000013147966 555347844 /nfs/dbraw/zinc/34/78/44/555347844.db2.gz FDPWDSLZPZABPH-NRFANRHFSA-N 1 0 450.608 3.634 50 0 JHAARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000009579335 555382645 /nfs/dbraw/zinc/38/26/45/555382645.db2.gz NGXKFJJVKBMNLH-OAQYLSRUSA-N 1 0 462.015 3.691 50 0 JHAARO CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3([NH+](C)C)CCCCC3)c2)cc1 ZINC000009586324 555396890 /nfs/dbraw/zinc/39/68/90/555396890.db2.gz NZIRUCHBBWLPMT-UHFFFAOYSA-N 1 0 459.612 3.880 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc2)CC1 ZINC000009716548 555450052 /nfs/dbraw/zinc/45/00/52/555450052.db2.gz MHJWTEHQFNZKRJ-UHFFFAOYSA-N 1 0 477.030 3.519 50 0 JHAARO C[NH+](C)CCCn1c2c(c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc1=O)CCC2 ZINC000009745849 555477542 /nfs/dbraw/zinc/47/75/42/555477542.db2.gz YZZYFONVIKYWSP-UHFFFAOYSA-N 1 0 455.411 3.721 50 0 JHAARO C[NH+](C)CCCn1c(=O)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c1CCCC2 ZINC000009747862 555479747 /nfs/dbraw/zinc/47/97/47/555479747.db2.gz AFYGCGLFQVCJPN-UHFFFAOYSA-N 1 0 468.545 3.823 50 0 JHAARO COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CC[N@@H+](Cc1cc(C)c(C)cc1C)CC2 ZINC000019840691 555508670 /nfs/dbraw/zinc/50/86/70/555508670.db2.gz YFSWFGFLNCKVHP-UHFFFAOYSA-N 1 0 480.634 3.569 50 0 JHAARO Cc1cc(Br)ccc1NC(=O)CSC1=N[C@@H](c2c[nH]c3ccccc32)NC(=[NH2+])N1 ZINC000013579098 555517920 /nfs/dbraw/zinc/51/79/20/555517920.db2.gz LZNUTVXLHFYGGR-SFHVURJKSA-N 1 0 471.384 3.883 50 0 JHAARO Cc1cc(Br)ccc1NC(=O)CSC1=N[C@H](c2c[nH]c3ccccc32)NC(=[NH2+])N1 ZINC000013579099 555517935 /nfs/dbraw/zinc/51/79/35/555517935.db2.gz LZNUTVXLHFYGGR-GOSISDBHSA-N 1 0 471.384 3.883 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1C ZINC000013592079 555526822 /nfs/dbraw/zinc/52/68/22/555526822.db2.gz DBRCBXYGORSSPH-YRIIQKNPSA-N 1 0 490.563 3.952 50 0 JHAARO COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1N1CC[NH+](C)CC1 ZINC000009846184 555545654 /nfs/dbraw/zinc/54/56/54/555545654.db2.gz FZWWFZNNKUHOQW-UHFFFAOYSA-N 1 0 477.428 3.645 50 0 JHAARO CCC[NH+]1CCN(C(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)CC1 ZINC000020104404 555636834 /nfs/dbraw/zinc/63/68/34/555636834.db2.gz KLOOVIVKNGSCHN-AZGAKELHSA-N 1 0 465.594 3.742 50 0 JHAARO O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NC[C@H](c1ccncc1)N1CCOCC1 ZINC000020109510 555645537 /nfs/dbraw/zinc/64/55/37/555645537.db2.gz RXGBOIYEKGIREU-IAPPQJPRSA-N 1 0 486.616 3.597 50 0 JHAARO O=C(CCCc1ccccc1)Nc1cccc(N2CCC([NH2+]CCN3CCOCC3)CC2)c1 ZINC000020109584 555645618 /nfs/dbraw/zinc/64/56/18/555645618.db2.gz KLIZUXBKWKHLGP-UHFFFAOYSA-N 1 0 450.627 3.539 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)N3CCN(c4ccc(F)cc4)CC3)cc12 ZINC000020153764 555672948 /nfs/dbraw/zinc/67/29/48/555672948.db2.gz HJVYJBFGDNZKNW-UHFFFAOYSA-N 1 0 478.641 3.953 50 0 JHAARO O=S(=O)(c1cccc(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)c1)N1CCOCC1 ZINC000014129155 555698556 /nfs/dbraw/zinc/69/85/56/555698556.db2.gz IYEIVXQMTGKMSF-LJQANCHMSA-N 1 0 457.621 3.697 50 0 JHAARO COc1cccc([C@H](CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)[NH+]2CCCC2)c1 ZINC000014246057 555748861 /nfs/dbraw/zinc/74/88/61/555748861.db2.gz YOOIZDYFWCLXBX-DEOSSOPVSA-N 1 0 485.650 3.745 50 0 JHAARO C[NH+](C)Cc1ccccc1CNS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 ZINC000014250118 555752774 /nfs/dbraw/zinc/75/27/74/555752774.db2.gz FGQQQFLAJHYAGG-UHFFFAOYSA-N 1 0 495.601 3.640 50 0 JHAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000020412447 555790131 /nfs/dbraw/zinc/79/01/31/555790131.db2.gz OENXBRAOGMLWJQ-OUPQBVNISA-N 1 0 450.623 3.602 50 0 biogenic JHAARO CCn1nc(C)c(C[NH+]2CCC3(C[C@H]3C(=O)N3CCN(Cc4cccs4)CC3)CC2)c1C ZINC000011783820 555814887 /nfs/dbraw/zinc/81/48/87/555814887.db2.gz BXEKLLRUZNMLPM-QHCPKHFHSA-N 1 0 455.672 3.528 50 0 JHAARO CCN(CC[NH+](CC)CC)C(=O)c1cnn(-c2ncc3c(n2)-c2cc(OC)ccc2CC3)c1C ZINC000011784045 555815504 /nfs/dbraw/zinc/81/55/04/555815504.db2.gz IHVPJMMJOYKMBU-UHFFFAOYSA-N 1 0 462.598 3.549 50 0 JHAARO COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CC[NH+](Cc2c(OC)cccc2OC)CC3)cc1 ZINC000014530947 555818063 /nfs/dbraw/zinc/81/80/63/555818063.db2.gz WPLRZGACNLXSJZ-UHFFFAOYSA-N 1 0 495.620 3.962 50 0 JHAARO CN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1c[nH]nc1-c1ccc(F)cc1)CC2 ZINC000014533051 555821392 /nfs/dbraw/zinc/82/13/92/555821392.db2.gz DYBIFERHHIEBSB-UHFFFAOYSA-N 1 0 461.541 3.687 50 0 JHAARO COCCN1C(=O)N(Cc2ccccc2)C2(CC[NH+](Cc3c[nH]nc3-c3ccccc3)CC2)C1=O ZINC000014535486 555824342 /nfs/dbraw/zinc/82/43/42/555824342.db2.gz PBAYUCVFAIVRHU-UHFFFAOYSA-N 1 0 473.577 3.522 50 0 JHAARO CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](C1Cc3ccccc3C1)CC2 ZINC000014536213 555825281 /nfs/dbraw/zinc/82/52/81/555825281.db2.gz ZXOUSNJDKJAGRL-UHFFFAOYSA-N 1 0 460.622 3.936 50 0 JHAARO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](C/C=C/c2ccccc2OC)CC3)cc1 ZINC000014538975 555828638 /nfs/dbraw/zinc/82/86/38/555828638.db2.gz DXOKCLPBXDBNAT-SOFGYWHQSA-N 1 0 463.578 3.688 50 0 JHAARO CCOC(=O)C1CCC(CNC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)CC1 ZINC000020574565 555829175 /nfs/dbraw/zinc/82/91/75/555829175.db2.gz SAFAZEYRZVFVES-UHFFFAOYSA-N 1 0 467.614 3.786 50 0 JHAARO CC[NH+]1CCN(CCOc2ccc3c(C)c(-c4ccc(OC)c(OC)c4)c(=O)oc3c2)CC1 ZINC000020591646 555838254 /nfs/dbraw/zinc/83/82/54/555838254.db2.gz FSTNNMOBSVRACM-UHFFFAOYSA-N 1 0 452.551 3.802 50 0 JHAARO CCOc1ccccc1C[N@H+]1CCc2nnc([C@H](CC(C)C)NC(=O)c3ccco3)n2CC1 ZINC000020600201 555841834 /nfs/dbraw/zinc/84/18/34/555841834.db2.gz BUACNXXSSFPFFM-FQEVSTJZSA-N 1 0 451.571 3.845 50 0 JHAARO COc1ccc2ccccc2c1C[N@H+]1CCc2nnc(CCNC(=O)Cc3ccc(F)cc3)n2CC1 ZINC000015003259 555848283 /nfs/dbraw/zinc/84/82/83/555848283.db2.gz ZUJGHDBCAGOMRT-UHFFFAOYSA-N 1 0 487.579 3.539 50 0 JHAARO Cc1ccc(CN2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[N@@H+](C)CC2)c(C)c1 ZINC000011881936 555850273 /nfs/dbraw/zinc/85/02/73/555850273.db2.gz CPVMRIODKCIWSQ-RPWUZVMVSA-N 1 0 467.683 3.610 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)Cc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)cc2)CC1 ZINC000011951799 555869949 /nfs/dbraw/zinc/86/99/49/555869949.db2.gz ZHLVJONZSFOTAX-UHFFFAOYSA-N 1 0 496.608 3.950 50 0 JHAARO COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1C1CC[NH+](C)CC1 ZINC000015071627 555870873 /nfs/dbraw/zinc/87/08/73/555870873.db2.gz NBITXVJNERYKRW-PKTZIBPZSA-N 1 0 457.615 3.780 50 0 JHAARO CC[NH+](CC)[C@H]1CCN(C(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c32)C1 ZINC000011974125 555875299 /nfs/dbraw/zinc/87/52/99/555875299.db2.gz YUAPHWHJDXUFSR-FQEVSTJZSA-N 1 0 483.638 3.558 50 0 JHAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1 ZINC000015240660 555890309 /nfs/dbraw/zinc/89/03/09/555890309.db2.gz GJNBAISSZRNGTM-AZUAARDMSA-N 1 0 454.987 3.551 50 0 JHAARO COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN(C(=O)[C@@H]3CCC[N@H+](C)C3)C2)n1 ZINC000012190212 555937078 /nfs/dbraw/zinc/93/70/78/555937078.db2.gz KZRMPNOTYNFDKU-NHCUHLMSSA-N 1 0 484.666 3.939 50 0 JHAARO O=C(CCn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCCC[NH+]1CCCCCC1 ZINC000015722597 555957799 /nfs/dbraw/zinc/95/77/99/555957799.db2.gz BEUURNHQJLQHCL-UHFFFAOYSA-N 1 0 474.671 3.588 50 0 JHAARO CCCC[N@H+](CCCNC(=O)C1CCN(c2ncnc3onc(C)c32)CC1)Cc1ccccc1 ZINC000015728869 555968993 /nfs/dbraw/zinc/96/89/93/555968993.db2.gz VJCJGKYBHHDNIA-UHFFFAOYSA-N 1 0 464.614 3.951 50 0 JHAARO C[C@H]1CC(=O)Nc2cc(S(=O)(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)ccc2S1 ZINC000015730967 555973085 /nfs/dbraw/zinc/97/30/85/555973085.db2.gz ONANYXZTGGNYRE-INIZCTEOSA-N 1 0 477.627 3.839 50 0 JHAARO Cc1ccc(C[NH+]2CCC(CNS(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)CS4)CC2)cc1 ZINC000015731159 555974004 /nfs/dbraw/zinc/97/40/04/555974004.db2.gz RMESSTHMQAYBFV-SFHVURJKSA-N 1 0 473.664 3.866 50 0 JHAARO Cc1ccccc1[C@@H](OC[C@@H](O)C[NH+]1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1ccccc1 ZINC000022933878 555986602 /nfs/dbraw/zinc/98/66/02/555986602.db2.gz RQVMTNHOAKTURR-OUTSHDOLSA-N 1 0 498.627 3.516 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)[C@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015773993 555992349 /nfs/dbraw/zinc/99/23/49/555992349.db2.gz VGPMDPDTSBKPRR-HHHXNRCGSA-N 1 0 486.591 3.726 50 0 JHAARO COc1ccc([C@H]2CCCCC[N@@H+]2CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 ZINC000023055240 556003209 /nfs/dbraw/zinc/00/32/09/556003209.db2.gz QQQYENIRZKYDTA-JOCHJYFZSA-N 1 0 459.612 3.810 50 0 JHAARO Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NC[C@H](C(C)C)[NH+](C)C)c2)c1 ZINC000023055243 556003252 /nfs/dbraw/zinc/00/32/52/556003252.db2.gz XLRTWXLEORDBHM-HXUWFJFHSA-N 1 0 482.444 3.874 50 0 JHAARO CC[NH+]1CCN([C@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 ZINC000023086524 556007839 /nfs/dbraw/zinc/00/78/39/556007839.db2.gz FPHJWOUKJXMTMG-XMMPIXPASA-N 1 0 452.986 3.686 50 0 JHAARO C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc2)CC1 ZINC000023228123 556032404 /nfs/dbraw/zinc/03/24/04/556032404.db2.gz NOCYWZRSGRKAGR-ULCRDSCMSA-N 1 0 450.627 3.584 50 0 JHAARO COc1ccc(C[N@@H+]2CCCN(C(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)CC2)cc1 ZINC000023245793 556033674 /nfs/dbraw/zinc/03/36/74/556033674.db2.gz DJUPNAREZMFOGQ-OAQYLSRUSA-N 1 0 459.999 3.886 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000012555220 556040507 /nfs/dbraw/zinc/04/05/07/556040507.db2.gz ATZREAYAMBSBHP-UHFFFAOYSA-N 1 0 462.015 3.519 50 0 JHAARO CCC[NH+]1CCN(C(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc43)CC2)CC1 ZINC000015942918 556078282 /nfs/dbraw/zinc/07/82/82/556078282.db2.gz LKHGXMLMGBKKAZ-UHFFFAOYSA-N 1 0 475.641 3.511 50 0 JHAARO Cc1ccc(C)c(C[NH+]2CCC(CNC(=O)CCc3nnc4ccc(N5CCCCC5)nn43)CC2)c1 ZINC000015943320 556078566 /nfs/dbraw/zinc/07/85/66/556078566.db2.gz PKJOZGYSNJSCPQ-UHFFFAOYSA-N 1 0 489.668 3.692 50 0 JHAARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000015959323 556091034 /nfs/dbraw/zinc/09/10/34/556091034.db2.gz JIKUHQOEAPZIEI-IMBSWCNGSA-N 1 0 496.954 3.989 50 0 biogenic JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[NH2+][C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015967659 556093904 /nfs/dbraw/zinc/09/39/04/556093904.db2.gz GJHUCIUAAVMMTF-ZRIOWSNCSA-N 1 0 479.580 3.509 50 0 biogenic JHAARO Cc1cc(Cl)cc2c1NC(=O)[C@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015969084 556095027 /nfs/dbraw/zinc/09/50/27/556095027.db2.gz GQWZWBHCJPUACB-MVPDCNEZSA-N 1 0 499.998 3.854 50 0 biogenic JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001911 556107241 /nfs/dbraw/zinc/10/72/41/556107241.db2.gz KEQYJSODVIVFTK-YDLHNXBPSA-N 1 0 469.463 3.753 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016012402 556111241 /nfs/dbraw/zinc/11/12/41/556111241.db2.gz UPIKDCJCONVHFT-NLJXWPIHSA-N 1 0 451.526 3.833 50 0 JHAARO COc1cccc([C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)[NH+](C)C)c1 ZINC000012819717 556115547 /nfs/dbraw/zinc/11/55/47/556115547.db2.gz DPVQTPHGUIRCED-VGSWGCGISA-N 1 0 494.057 3.802 50 0 JHAARO C[NH+](C)C1(CNC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)CCCCC1 ZINC000012911847 556130685 /nfs/dbraw/zinc/13/06/85/556130685.db2.gz PJBTYPSXTULIQP-UHFFFAOYSA-N 1 0 470.595 3.535 50 0 JHAARO CC(C)[C@@H]([NH2+]CC(=O)Nc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)OCCCO2 ZINC000012916857 556136140 /nfs/dbraw/zinc/13/61/40/556136140.db2.gz LOWYQTOWYAWZRX-AREMUKBSSA-N 1 0 453.583 3.606 50 0 JHAARO COc1ccc(C(=O)NC[C@@H](c2cccs2)[NH+](C)C)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000024601923 556137927 /nfs/dbraw/zinc/13/79/27/556137927.db2.gz YLELPKNCEJLKSB-FQEVSTJZSA-N 1 0 487.647 3.610 50 0 JHAARO CCOC(=O)c1cnn(-c2ccc(C(=O)NC[C@@H](c3ccccc3OC)[NH+]3CCCC3)cc2)c1C ZINC000024823768 556156811 /nfs/dbraw/zinc/15/68/11/556156811.db2.gz WCHDMFGFWKEUKZ-DEOSSOPVSA-N 1 0 476.577 3.933 50 0 JHAARO COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCC[NH+]3CCC(C)CC3)c2)cc1 ZINC000024990945 556170853 /nfs/dbraw/zinc/17/08/53/556170853.db2.gz JDZRVPVLAAZYKI-UHFFFAOYSA-N 1 0 459.612 3.656 50 0 JHAARO C[C@@H]([NH2+]CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000012987489 556181792 /nfs/dbraw/zinc/18/17/92/556181792.db2.gz FOIOPALOOCWYCA-HXUWFJFHSA-N 1 0 479.602 3.664 50 0 JHAARO COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2nc(N3CCCCC3)cc(C)[nH+]2)CC1 ZINC000017012652 556202692 /nfs/dbraw/zinc/20/26/92/556202692.db2.gz VIBJHDRKFKRUFQ-UHFFFAOYSA-N 1 0 487.670 3.592 50 0 JHAARO CCN(CC)C(=O)C[N@@H+]1CCCN(c2nc(CN3CCC(C)CC3)nc3sc(C)c(C)c32)CC1 ZINC000013013160 556204518 /nfs/dbraw/zinc/20/45/18/556204518.db2.gz PQLAEYDVLHFWCK-UHFFFAOYSA-N 1 0 486.730 3.921 50 0 JHAARO CCOc1ccccc1C(=O)N[C@@H](C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C)C(C)C ZINC000025258372 556206408 /nfs/dbraw/zinc/20/64/08/556206408.db2.gz XOTHEGATXMRNBW-XMMPIXPASA-N 1 0 452.599 3.539 50 0 JHAARO CC(C)(CNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)[NH+]1CCCCC1 ZINC000017792847 556266913 /nfs/dbraw/zinc/26/69/13/556266913.db2.gz VOAFXOZAFNYMCQ-UHFFFAOYSA-N 1 0 476.470 3.775 50 0 JHAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000017913153 556271009 /nfs/dbraw/zinc/27/10/09/556271009.db2.gz VNPRAQPWLIORCA-UHFFFAOYSA-N 1 0 487.710 3.881 50 0 JHAARO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccc(OC)cc3)[NH+](C)C)cc2)cc1 ZINC000017913425 556271407 /nfs/dbraw/zinc/27/14/07/556271407.db2.gz WIFVUDLLHUSSCS-RUZDIDTESA-N 1 0 497.617 3.927 50 0 JHAARO O[C@H](Cn1c2ccc(Br)cc2c2cc(Br)ccc21)CN1CC[NH2+]CC1 ZINC000019535056 556353078 /nfs/dbraw/zinc/35/30/78/556353078.db2.gz KUUJEXLRLIPQQJ-HNNXBMFYSA-N 1 0 467.205 3.586 50 0 in-vitro JHAARO O=C(C[NH2+][C@@H](Cc1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000019538713 556353422 /nfs/dbraw/zinc/35/34/22/556353422.db2.gz WLNWSMVAVDLCCP-VWLOTQADSA-N 1 0 463.603 3.983 50 0 JHAARO COCCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2cccc3ccccc32)CN1Cc1ccc(Cl)cc1 ZINC000032578292 556445516 /nfs/dbraw/zinc/44/55/16/556445516.db2.gz DXIQTBDVGSMGFD-ZCYQVOJMSA-N 1 0 451.998 3.989 50 0 JHAARO Cc1ccc(C)c(C[NH2+][C@H]2C[C@@H](C(=O)NCc3cccnc3)N(C3Cc4ccccc4C3)C2)c1 ZINC000032587255 556447098 /nfs/dbraw/zinc/44/70/98/556447098.db2.gz UAILLALZNRTHND-XCZPVHLTSA-N 1 0 454.618 3.715 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccc(F)c1 ZINC000032732574 556477313 /nfs/dbraw/zinc/47/73/13/556477313.db2.gz KLOOGRFGFMDAEF-HXUWFJFHSA-N 1 0 467.994 3.686 50 0 JHAARO O=C(CN1CCC[C@@H](c2nnc3n2CCCCC3)C1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000032894957 556525073 /nfs/dbraw/zinc/52/50/73/556525073.db2.gz JSRVJCULIDCCHL-RUZDIDTESA-N 1 0 486.664 3.682 50 0 JHAARO CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[NH2+][C@H](C)c1cccc2ccccc21 ZINC000057273975 569595400 /nfs/dbraw/zinc/59/54/00/569595400.db2.gz OYDIGDVXLXDXCU-LJQANCHMSA-N 1 0 497.617 3.549 50 0 JHAARO Cc1cc(=O)c(C(=O)N[C@H](C)C[N@H+]2C[C@H](C)C[C@H](C)C2)nn1-c1ccccc1C(F)(F)F ZINC000060015892 569608362 /nfs/dbraw/zinc/60/83/62/569608362.db2.gz FSLPRWVLGXBJGR-OWCLPIDISA-N 1 0 450.505 3.656 50 0 JHAARO COC(=O)COc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1OC ZINC000062575419 569611571 /nfs/dbraw/zinc/61/15/71/569611571.db2.gz UBHKYOBJOPRCEI-UHFFFAOYSA-N 1 0 489.572 3.822 50 0 JHAARO C[C@@H]1CCC[N@H+](CCCNC(=O)CSc2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1 ZINC000033011555 569617069 /nfs/dbraw/zinc/61/70/69/569617069.db2.gz SIYSWFQFAPUCBF-CQSZACIVSA-N 1 0 468.048 3.774 50 0 JHAARO Cc1ccccc1C[N@@H+]1CCCN(CCCNC(=O)c2nnc(-c3ccc(F)cc3)o2)CC1 ZINC000064459855 569617607 /nfs/dbraw/zinc/61/76/07/569617607.db2.gz LGDOYTDCBFVSLS-UHFFFAOYSA-N 1 0 451.546 3.512 50 0 JHAARO CCC[NH+]1CCN(CCNC(=O)c2cccc(Nc3ccnc(-c4cccc(C)c4)n3)c2)CC1 ZINC000033025122 569620604 /nfs/dbraw/zinc/62/06/04/569620604.db2.gz HVJFICNIWPJNNY-UHFFFAOYSA-N 1 0 458.610 3.953 50 0 JHAARO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@@H]1CCCN(c2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)C1 ZINC000064775783 569627751 /nfs/dbraw/zinc/62/77/51/569627751.db2.gz IGSFJMXUABLDNA-RPWUZVMVSA-N 1 0 487.648 3.570 50 0 JHAARO CCn1c2c(C(=O)Nc3cc(C)cc(C)c3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835934 569636471 /nfs/dbraw/zinc/63/64/71/569636471.db2.gz NNBNYKZFULBXQB-UHFFFAOYSA-N 1 0 455.562 3.943 50 0 JHAARO CCn1c2c(C(=O)Nc3ccc(F)cc3C)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835959 569636760 /nfs/dbraw/zinc/63/67/60/569636760.db2.gz OPAOLPDCOQVMDU-UHFFFAOYSA-N 1 0 459.525 3.774 50 0 JHAARO Cc1ccc(C[NH+]2CCC(CNC(=O)[C@H](C)n3c4ccccc4c4cnn(C)c(=O)c43)CC2)cc1 ZINC000064839608 569637335 /nfs/dbraw/zinc/63/73/35/569637335.db2.gz MHCYKRMYBQUGQR-FQEVSTJZSA-N 1 0 471.605 3.786 50 0 JHAARO Cc1nc2cc(C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)ccc2n(Cc2ccccc2)c1=O ZINC000064859455 569639174 /nfs/dbraw/zinc/63/91/74/569639174.db2.gz QUVZQBOAHCSEIP-UHFFFAOYSA-N 1 0 495.627 3.695 50 0 JHAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1cccc(-n2nnc3cccnc32)c1 ZINC000064925427 569646592 /nfs/dbraw/zinc/64/65/92/569646592.db2.gz KPESIUCNVMVNQK-UHFFFAOYSA-N 1 0 454.578 3.890 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@@H]1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1 ZINC000064926409 569646796 /nfs/dbraw/zinc/64/67/96/569646796.db2.gz KFAOZGQNESBFFS-HSZRJFAPSA-N 1 0 475.637 3.509 50 0 JHAARO CC[C@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025200 569650308 /nfs/dbraw/zinc/65/03/08/569650308.db2.gz LKIPFLBBLOBUIG-IBGZPJMESA-N 1 0 499.681 3.868 50 0 JHAARO CCCCCCc1ccc(C(=O)N2CCC([NH+]3CCC(C(=O)N4CCOCC4)CC3)CC2)cc1 ZINC000034912261 569671625 /nfs/dbraw/zinc/67/16/25/569671625.db2.gz GLFHYOUQPNGYTC-UHFFFAOYSA-N 1 0 469.670 3.985 50 0 JHAARO Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)[nH+]1 ZINC000065362789 569675205 /nfs/dbraw/zinc/67/52/05/569675205.db2.gz DCDGFPUJOWPOCZ-UHFFFAOYSA-N 1 0 484.910 3.648 50 0 JHAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1CCC[N@H+](Cc2ccccc2C)CC1 ZINC000065623951 569676416 /nfs/dbraw/zinc/67/64/16/569676416.db2.gz LOSHPWDEBWPHKN-QHCPKHFHSA-N 1 0 470.013 3.996 50 0 JHAARO Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCC([NH+]5CCCCC5)CC4)ccn3n2)cc1C ZINC000067262249 569682902 /nfs/dbraw/zinc/68/29/02/569682902.db2.gz SUUVJEADLJFVIH-UHFFFAOYSA-N 1 0 461.610 3.647 50 0 JHAARO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)c1 ZINC000035375709 569684487 /nfs/dbraw/zinc/68/44/87/569684487.db2.gz MZAONZCUZAGVBI-CPBHOCDRSA-N 1 0 490.563 3.952 50 0 JHAARO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)c1 ZINC000035375706 569684602 /nfs/dbraw/zinc/68/46/02/569684602.db2.gz MZAONZCUZAGVBI-YRIIQKNPSA-N 1 0 490.563 3.952 50 0 JHAARO Cc1cc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)nc(N2CCOCC2)[nH+]1 ZINC000067613290 569688788 /nfs/dbraw/zinc/68/87/88/569688788.db2.gz ISMYHEFRAAWHPC-UHFFFAOYSA-N 1 0 484.910 3.648 50 0 JHAARO Cc1cc(C)c(C(=O)N2CCC[C@H](C(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)C2)[nH]1 ZINC000035422127 569692577 /nfs/dbraw/zinc/69/25/77/569692577.db2.gz ZNOJHESSLNYJLV-QFIPXVFZSA-N 1 0 454.590 3.651 50 0 JHAARO Cc1ccc(-c2ccc(NCC[NH+]3CCC(C)CC3)nn2)cc1S(=O)(=O)N1CCCCC1 ZINC000035454852 569697572 /nfs/dbraw/zinc/69/75/72/569697572.db2.gz CQGISHPKRVYQKZ-UHFFFAOYSA-N 1 0 457.644 3.770 50 0 JHAARO CCn1c(C(=O)NCC[NH+]2CCC(Cc3ccccc3)CC2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561308 569704322 /nfs/dbraw/zinc/70/43/22/569704322.db2.gz VMFIFPYEKAPZEQ-UHFFFAOYSA-N 1 0 496.677 3.596 50 0 JHAARO CC(=O)c1ccc2c(c1)N(Cc1cccc(C(=O)NCCC[N@H+]3CCCC[C@H]3C)c1)C(=O)CO2 ZINC000035829233 569712856 /nfs/dbraw/zinc/71/28/56/569712856.db2.gz YGCRQOPMZLJKGE-LJQANCHMSA-N 1 0 463.578 3.809 50 0 JHAARO CC(=O)c1ccc2c(c1)N(Cc1cccc(C(=O)NCCC[N@H+]3CCCC[C@@H]3C)c1)C(=O)CO2 ZINC000035829234 569712921 /nfs/dbraw/zinc/71/29/21/569712921.db2.gz YGCRQOPMZLJKGE-IBGZPJMESA-N 1 0 463.578 3.809 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](CC)CC2)N(CC)C(=O)N[C@@H]1c1cccc(Cl)c1Cl ZINC000035991367 569744494 /nfs/dbraw/zinc/74/44/94/569744494.db2.gz UVCUUMZZNMTFPG-HXUWFJFHSA-N 1 0 469.413 3.534 50 0 JHAARO O[C@@H](Cc1ccccc1)C[N@@H+](Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@@H]1CCCO1 ZINC000036249726 569757919 /nfs/dbraw/zinc/75/79/19/569757919.db2.gz SCIPOAUJWXGNCN-DQEYMECFSA-N 1 0 495.595 3.902 50 0 JHAARO COCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCSCC1)C[C@@H](O)COCc1ccccc1 ZINC000036249934 569758082 /nfs/dbraw/zinc/75/80/82/569758082.db2.gz MOPPMQJMGXLSTR-XMMPIXPASA-N 1 0 497.661 3.921 50 0 JHAARO CC(C)(C)CC(=O)NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCC3)CC2)CC1 ZINC000037277330 569782312 /nfs/dbraw/zinc/78/23/12/569782312.db2.gz YSMNUQUXUHDFOS-UHFFFAOYSA-N 1 0 454.659 3.908 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000101410197 569796908 /nfs/dbraw/zinc/79/69/08/569796908.db2.gz FHIXKGYRGKAFAC-FDGPYGQJSA-N 1 0 469.463 3.551 50 0 JHAARO Cc1ccccc1N1C(=O)[C@H]2[C@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000039959031 569812483 /nfs/dbraw/zinc/81/24/83/569812483.db2.gz DRWOXYHLJRPGPQ-ZXPXOXBPSA-N 1 0 488.547 3.535 50 0 JHAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCCCC3)N2[C@@H]1c1ccccc1F ZINC000102746858 569820142 /nfs/dbraw/zinc/82/01/42/569820142.db2.gz OEMFKFSAZZRSMJ-HSZRJFAPSA-N 1 0 486.613 3.956 50 0 JHAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC[NH+](C)CC3)N2[C@@H]1c1cccc(Cl)c1 ZINC000102941130 569829581 /nfs/dbraw/zinc/82/95/81/569829581.db2.gz OPOQLLQGMGIUIN-OAQYLSRUSA-N 1 0 475.014 3.688 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000104200762 569842902 /nfs/dbraw/zinc/84/29/02/569842902.db2.gz VWDIUYYTYKKCMI-UIOOFZCWSA-N 1 0 479.621 3.779 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@H](O)COC(C)C ZINC000105003380 569849326 /nfs/dbraw/zinc/84/93/26/569849326.db2.gz QLUWLHXIEHHEKB-RBBKRZOGSA-N 1 0 490.666 3.759 50 0 JHAARO O=C(C[NH2+][C@H](CN1CCOCC1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1 ZINC000049600807 569849581 /nfs/dbraw/zinc/84/95/81/569849581.db2.gz WSMRWWIUQMLPED-MUUNZHRXSA-N 1 0 457.618 3.988 50 0 JHAARO C[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1)[NH+]1CCC(C)CC1 ZINC000195529616 569873517 /nfs/dbraw/zinc/87/35/17/569873517.db2.gz DQJVNZHHJXETAN-QZTJIDSGSA-N 1 0 456.052 3.611 50 0 JHAARO O=C1Nc2ccccc2[C@]12[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229897282 570041946 /nfs/dbraw/zinc/04/19/46/570041946.db2.gz SQXMXBQFMSZHIC-FBAVSBLXSA-N 1 0 475.854 3.790 50 0 JHAARO COc1ccccc1[C@H]1c2cc(OC)c(OC)cc2CCN1[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000239432745 570052079 /nfs/dbraw/zinc/05/20/79/570052079.db2.gz WHCFINJWYBPYFD-CUNXSJBXSA-N 1 0 472.541 3.992 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000245309431 570063048 /nfs/dbraw/zinc/06/30/48/570063048.db2.gz CTJUCMWBVGATGH-VOFKYMGDSA-N 1 0 479.964 3.503 50 0 JHAARO COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN32)cc1 ZINC000245310412 570063177 /nfs/dbraw/zinc/06/31/77/570063177.db2.gz JCIZSPTVSDDPDB-XPGKHFPBSA-N 1 0 479.536 3.845 50 0 JHAARO CCCN1C(=O)c2ccccc2[C@H](C(=O)NCC[C@H]2CCC[N@@H+]2C)[C@H]1c1ccc2c(c1)OCO2 ZINC000245329287 570066343 /nfs/dbraw/zinc/06/63/43/570066343.db2.gz SPEXKTBBZDCMAL-BTZRARBUSA-N 1 0 463.578 3.707 50 0 JHAARO COc1ccc(-c2noc(N3CCC[C@H](C(=O)NCCC[N@H+]4[C@H](C)CCC[C@@H]4C)C3)n2)cc1 ZINC000245343271 570067211 /nfs/dbraw/zinc/06/72/11/570067211.db2.gz KBNHTQVJMYCIKG-ZVDOUQERSA-N 1 0 455.603 3.731 50 0 JHAARO COc1ccc([C@H]2[C@H](C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 ZINC000253411208 570097728 /nfs/dbraw/zinc/09/77/28/570097728.db2.gz OILQJUJLILEBSB-CCOBIDFTSA-N 1 0 461.606 3.986 50 0 biogenic JHAARO O=C(c1c(F)cccc1F)N1CCC2(C[C@@H]2C(=O)N2CCN(Cc3ccccc3)CC2)CC1 ZINC000299762281 570174694 /nfs/dbraw/zinc/17/46/94/570174694.db2.gz SXWUHSWSBBFHFQ-HXUWFJFHSA-N 1 0 453.533 3.552 50 0 JHAARO COc1ccc(F)c(C[C@]2(CCC(=O)N3CC[NH+](C45CC6CC(CC(C6)C4)C5)CC3)CCC(=O)N2)c1 ZINC000299786686 570176811 /nfs/dbraw/zinc/17/68/11/570176811.db2.gz OMIKYCCKIBKYCL-GHBXSILGSA-N 1 0 497.655 3.919 50 0 JHAARO CCOc1ccc(-n2nc(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)c3ccccc3c2=O)cc1 ZINC000002943928 194175427 /nfs/dbraw/zinc/17/54/27/194175427.db2.gz NOTNKFVAJMPFSG-PMACEKPBSA-N 1 0 462.594 3.882 50 0 JHAARO C[N@H+](CCNC(=O)CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)Cc1ccccc1 ZINC000003057141 194221472 /nfs/dbraw/zinc/22/14/72/194221472.db2.gz YSPJXMQXDCZDET-KOEQRZSOSA-N 1 0 459.521 3.840 50 0 JHAARO COc1ccc([C@H]2[C@@H](C(=O)NCC[NH+](C)C)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000003661375 194355390 /nfs/dbraw/zinc/35/53/90/194355390.db2.gz XQNPSMIFSGFDJK-UIOOFZCWSA-N 1 0 475.564 3.993 50 0 JHAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccnc1 ZINC000004734061 194394637 /nfs/dbraw/zinc/39/46/37/194394637.db2.gz DVXOOZUJXKHDEL-DQEYMECFSA-N 1 0 482.625 3.638 50 0 JHAARO COc1ccc(N2C(=O)CC[C@H](C(=O)NCCC[NH+]3CCCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000004757275 194394800 /nfs/dbraw/zinc/39/48/00/194394800.db2.gz QRGDACHOZZLQQH-ZCYQVOJMSA-N 1 0 453.558 3.921 50 0 JHAARO CC[NH+](CC)CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3C)c(C)n2n1 ZINC000008591722 194460720 /nfs/dbraw/zinc/46/07/20/194460720.db2.gz VZSZZINNGSXQJZ-UHFFFAOYSA-N 1 0 454.644 3.581 50 0 JHAARO CC1CC[NH+]([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)CC1 ZINC000009789883 194965911 /nfs/dbraw/zinc/96/59/11/194965911.db2.gz KJECMDWNAQGSFJ-OAQYLSRUSA-N 1 0 461.653 3.736 50 0 JHAARO CC[NH+](CC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(SC)cc1 ZINC000009936595 195027928 /nfs/dbraw/zinc/02/79/28/195027928.db2.gz NUVQPJOGLWQZGO-BJKOFHAPSA-N 1 0 485.650 3.794 50 0 JHAARO CC[NH+](CC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(SC)cc1 ZINC000009936592 195027962 /nfs/dbraw/zinc/02/79/62/195027962.db2.gz NUVQPJOGLWQZGO-DNQXCXABSA-N 1 0 485.650 3.794 50 0 JHAARO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)c2)cc1 ZINC000012605267 195050524 /nfs/dbraw/zinc/05/05/24/195050524.db2.gz PGMDWBTVIQYXDF-XMMPIXPASA-N 1 0 467.591 3.919 50 0 JHAARO CC1CC[NH+](CCCNS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)CC1 ZINC000012598642 195044145 /nfs/dbraw/zinc/04/41/45/195044145.db2.gz AUPISSKQLPTSLG-UHFFFAOYSA-N 1 0 487.622 3.501 50 0 JHAARO CCOc1cc2c(cc1C[NH2+]Cc1ccc(O[C@@H](C)C(=O)N(C)C)c(OCC)c1)O[C@@H](C)C2 ZINC000012690762 195088173 /nfs/dbraw/zinc/08/81/73/195088173.db2.gz KAAXIMSLPKXLMR-ROUUACIJSA-N 1 0 456.583 3.953 50 0 JHAARO C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)ccc2Cl)C1 ZINC000012789467 195130506 /nfs/dbraw/zinc/13/05/06/195130506.db2.gz SHOJSNDLNXSAJK-HRAATJIYSA-N 1 0 482.021 3.932 50 0 JHAARO CCn1c(=O)c2c3c(sc2nc1SCC(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1)CCCC3 ZINC000012808356 195143055 /nfs/dbraw/zinc/14/30/55/195143055.db2.gz MCPQGSPVKCGNSL-GOSISDBHSA-N 1 0 482.675 3.840 50 0 JHAARO C[C@H]1CCC[N@H+](CCCNC(=O)CN2C(=O)/C(=C\c3cccc(F)c3)Oc3ccccc32)C1 ZINC000020730679 195210003 /nfs/dbraw/zinc/21/00/03/195210003.db2.gz JYHWUXJCKNJIFU-JWGRYVKWSA-N 1 0 451.542 3.830 50 0 JHAARO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2c1cccc2Cl ZINC000020757168 195216385 /nfs/dbraw/zinc/21/63/85/195216385.db2.gz XAHYQSZXMCHSLW-XCBFCAQUSA-N 1 0 476.964 3.585 50 0 biogenic JHAARO COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2ccc(OC)c(C)c2)CC3)o1 ZINC000020908907 195245777 /nfs/dbraw/zinc/24/57/77/195245777.db2.gz MUOLEQQIFVSWSI-QFIPXVFZSA-N 1 0 495.624 3.910 50 0 JHAARO COc1ccc(-n2ncc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c2C2CC[NH2+]CC2)cc1 ZINC000020941093 195255607 /nfs/dbraw/zinc/25/56/07/195255607.db2.gz XOVODKFEXQYJHW-UHFFFAOYSA-N 1 0 466.538 3.626 50 0 JHAARO C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@@H+](Cc1cccc3cccnc31)CC2 ZINC000020991901 195262484 /nfs/dbraw/zinc/26/24/84/195262484.db2.gz FVVZVPGSHRQMHL-FQEVSTJZSA-N 1 0 454.578 3.695 50 0 JHAARO CC1CC[NH+](C[C@@H]2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)C2)CC1 ZINC000058135896 195365676 /nfs/dbraw/zinc/36/56/76/195365676.db2.gz DDEPAEKYKWLKKQ-VXKWHMMOSA-N 1 0 461.672 3.834 50 0 JHAARO CCCC[N@@H+]1CCCC[C@H]1CNC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl ZINC000058210566 195373768 /nfs/dbraw/zinc/37/37/68/195373768.db2.gz BKLDPSVDGVGSHG-HNNXBMFYSA-N 1 0 462.443 3.819 50 0 JHAARO CCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058215786 195373801 /nfs/dbraw/zinc/37/38/01/195373801.db2.gz LICQDIJPIGBMMT-SANMLTNESA-N 1 0 450.627 3.838 50 0 JHAARO Cc1ccc(NC(=O)C[NH2+]C2(c3ccc(Cl)cc3)CCCC2)cc1S(=O)(=O)N1CCOCC1 ZINC000062625964 195428155 /nfs/dbraw/zinc/42/81/55/195428155.db2.gz GDIURFPPXOJEKA-UHFFFAOYSA-N 1 0 492.041 3.667 50 0 JHAARO COc1ccc(S(=O)(=O)Oc2cccc(CN(CC[NH+](C)C)C(=O)CC(C)(C)C)c2)cc1F ZINC000096289797 130037464 /nfs/dbraw/zinc/03/74/64/130037464.db2.gz MUESEYZXLQJGJA-UHFFFAOYSA-N 1 0 480.602 3.928 50 0 JHAARO O=C(CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1 ZINC000102911129 130386169 /nfs/dbraw/zinc/38/61/69/130386169.db2.gz LWFTUBZRLAGGEQ-PLQXJYEYSA-N 1 0 457.574 3.517 50 0 JHAARO CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000043727094 518592336 /nfs/dbraw/zinc/59/23/36/518592336.db2.gz AODNNWZIFYOPJN-BJESRGMDSA-N 1 0 458.514 3.542 50 0 JHAARO CC(C)(C)OC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000036146507 518878626 /nfs/dbraw/zinc/87/86/26/518878626.db2.gz FGCUDRVXLXAHGF-SFTDATJTSA-N 1 0 458.530 3.726 50 0 JHAARO CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033034284 519046287 /nfs/dbraw/zinc/04/62/87/519046287.db2.gz AGDXKTIQUNQVNO-UHFFFAOYSA-N 1 0 484.666 3.867 50 0 JHAARO CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1 ZINC000021650355 519702000 /nfs/dbraw/zinc/70/20/00/519702000.db2.gz NYHHDRRXXNYMGP-UHFFFAOYSA-N 1 0 492.668 3.832 50 0 JHAARO CCC[NH+]1CCN(C(=O)c2ccc(NC(=O)c3nnc(COc4ccccc4)s3)cc2)CC1 ZINC000033027968 519856714 /nfs/dbraw/zinc/85/67/14/519856714.db2.gz JBIJRCBCXVFMLM-UHFFFAOYSA-N 1 0 465.579 3.537 50 0 JHAARO CCC[NH+]1CCN(CCNC(=O)c2ccc(Nc3cc(-c4ccc(C)cc4)ncn3)cc2)CC1 ZINC000033261262 519857986 /nfs/dbraw/zinc/85/79/86/519857986.db2.gz DYKHMFAXPKMYQK-UHFFFAOYSA-N 1 0 458.610 3.953 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@@H](O)COC(C)C ZINC000036309936 520318122 /nfs/dbraw/zinc/31/81/22/520318122.db2.gz IAPHRFVREFQWFG-IRLDBZIGSA-N 1 0 460.640 3.669 50 0 JHAARO CCCCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(CC)cc2)c1 ZINC000033033461 520472983 /nfs/dbraw/zinc/47/29/83/520472983.db2.gz ONQYEOLIOUAUTL-UHFFFAOYSA-N 1 0 472.655 3.722 50 0 JHAARO CC[NH+](CC)CCCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)c3ccc(F)cc3)no2)cc1 ZINC000033273515 520618214 /nfs/dbraw/zinc/61/82/14/520618214.db2.gz RUDZSFGGWYAFDD-UHFFFAOYSA-N 1 0 481.572 3.652 50 0 JHAARO CCOc1cc(C[NH2+]CCCN2CCOCC2)c(Cl)cc1OCC(=O)Nc1ccccc1 ZINC000016488055 520711919 /nfs/dbraw/zinc/71/19/19/520711919.db2.gz BNWAPXIAXGDNNU-UHFFFAOYSA-N 1 0 461.990 3.568 50 0 JHAARO CCOc1cc(C[NH2+]CCSc2nnnn2C)cc(Cl)c1OCc1ccccc1F ZINC000013945996 520716411 /nfs/dbraw/zinc/71/64/11/520716411.db2.gz PQLKPHAGHCIWBF-UHFFFAOYSA-N 1 0 451.955 3.862 50 0 JHAARO CC[NH+](CC)Cc1ccc(CNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)cc1 ZINC000016780750 520750434 /nfs/dbraw/zinc/75/04/34/520750434.db2.gz FSTKRVYFHKSGMU-UHFFFAOYSA-N 1 0 494.455 3.662 50 0 JHAARO CC1CC[NH+](Cc2ccc(NC(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)cc2)CC1 ZINC000020488579 521025743 /nfs/dbraw/zinc/02/57/43/521025743.db2.gz HXXWAYLDVSNOAL-UHFFFAOYSA-N 1 0 464.591 3.859 50 0 JHAARO CCCCc1ccc(C(=O)N2CCN([C@H](C(=O)NCC[NH+]3CCCCC3)C3CCCC3)CC2)cc1 ZINC000036255075 521268419 /nfs/dbraw/zinc/26/84/19/521268419.db2.gz RCXGLPZZTXPBEC-MHZLTWQESA-N 1 0 482.713 3.948 50 0 JHAARO CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000020025924 521482612 /nfs/dbraw/zinc/48/26/12/521482612.db2.gz VHDJCSXHRFTEAG-AREMUKBSSA-N 1 0 497.595 3.902 50 0 JHAARO CC[NH+]1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCCOC)cc3)n2)CC1 ZINC000036065086 521696834 /nfs/dbraw/zinc/69/68/34/521696834.db2.gz NCRNYBCDBGOHKU-UHFFFAOYSA-N 1 0 471.671 3.585 50 0 JHAARO COc1cc(-c2noc(CC[N@@H+](Cc3ccccc3)C[C@@H](O)COC(C)C)n2)cc(OC)c1OC ZINC000036154781 521913427 /nfs/dbraw/zinc/91/34/27/521913427.db2.gz OHZIIYLPDOCOOH-OAQYLSRUSA-N 1 0 485.581 3.593 50 0 JHAARO COC[C@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309690 522785151 /nfs/dbraw/zinc/78/51/51/522785151.db2.gz UFFGGAIKBSWMFD-OFNKIYASSA-N 1 0 478.630 3.747 50 0 JHAARO COCc1c(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000012245550 522898310 /nfs/dbraw/zinc/89/83/10/522898310.db2.gz XAWIXYWYVAKXBI-HXUWFJFHSA-N 1 0 486.551 3.619 50 0 JHAARO COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCCCOC(C)C)CC3)c(C)o2)cc1OC ZINC000008597408 523201205 /nfs/dbraw/zinc/20/12/05/523201205.db2.gz ISLPVLRTHRQUEV-UHFFFAOYSA-N 1 0 459.587 3.811 50 0 JHAARO CCc1c(C(=O)N2CCC([NH+]3CCCCC3)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 ZINC000012457307 523683770 /nfs/dbraw/zinc/68/37/70/523683770.db2.gz GGTGVOIOQKIYMS-UHFFFAOYSA-N 1 0 451.611 3.867 50 0 JHAARO CC[C@@]1(C2CC[NH+](Cc3ccc(NC(C)=O)cc3)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O ZINC000012279125 523734486 /nfs/dbraw/zinc/73/44/86/523734486.db2.gz ISIQZVBYVYICEG-NDEPHWFRSA-N 1 0 492.620 3.809 50 0 JHAARO C[NH+]1CCC(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)CC1 ZINC000012205422 523765805 /nfs/dbraw/zinc/76/58/05/523765805.db2.gz ZYNCWTQYERTNDE-UHFFFAOYSA-N 1 0 456.594 3.767 50 0 JHAARO COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cc3ccccc3o1)CC2 ZINC000014742344 523800232 /nfs/dbraw/zinc/80/02/32/523800232.db2.gz ABBOCNIEYFYRJM-UHFFFAOYSA-N 1 0 476.577 3.706 50 0 JHAARO COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](Cc1cccc(O)c1)CC2 ZINC000014742105 523801623 /nfs/dbraw/zinc/80/16/23/523801623.db2.gz GCELNYZBCBICBN-UHFFFAOYSA-N 1 0 473.573 3.991 50 0 JHAARO COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+]([C@H](C)CCn1cccn1)CC2 ZINC000014755170 523801666 /nfs/dbraw/zinc/80/16/66/523801666.db2.gz QWJAVAGQGMUNEG-JOCHJYFZSA-N 1 0 489.620 3.760 50 0 JHAARO COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1cc3ccccc3[nH]1)CC2 ZINC000014741932 523801827 /nfs/dbraw/zinc/80/18/27/523801827.db2.gz RHGJBXKIQRATQU-UHFFFAOYSA-N 1 0 460.578 3.656 50 0 JHAARO COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CC[NH+](Cc3ccc(C)c(C)c3)CC2)C1=O ZINC000014887913 523805612 /nfs/dbraw/zinc/80/56/12/523805612.db2.gz PSCIWIBIPQXUJH-MUUNZHRXSA-N 1 0 479.621 3.704 50 0 JHAARO C[NH+]1CCN(CCNC(=O)c2cccc([C@H]3CCCN(C(=O)Nc4ccc(Cl)cc4)C3)c2)CC1 ZINC000033035495 523902764 /nfs/dbraw/zinc/90/27/64/523902764.db2.gz BREXYQIKSQXRSR-QFIPXVFZSA-N 1 0 484.044 3.729 50 0 JHAARO COCCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2ccc(OC)c3ccccc23)CN1Cc1ccc(Cl)cc1 ZINC000023358650 523914676 /nfs/dbraw/zinc/91/46/76/523914676.db2.gz BOQNKESAUFRWRS-DHLKQENFSA-N 1 0 482.024 3.997 50 0 JHAARO CCc1ccc(CNC(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000033034419 523939673 /nfs/dbraw/zinc/93/96/73/523939673.db2.gz HGWVHUOJJAIGDR-UHFFFAOYSA-N 1 0 492.645 3.698 50 0 JHAARO CN1CCc2c(sc3c2c(N2CC[NH+](C(c4ccccc4)c4ccccc4)CC2)nc2nnnn23)C1 ZINC000020518206 523996302 /nfs/dbraw/zinc/99/63/02/523996302.db2.gz OSOLLODEATYMON-UHFFFAOYSA-N 1 0 496.644 3.634 50 0 JHAARO COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C3CC[NH+](C(C)C)CC3)CC2=O)cc1 ZINC000014740566 524042863 /nfs/dbraw/zinc/04/28/63/524042863.db2.gz IQCNRNMQKRMGGZ-AREMUKBSSA-N 1 0 483.628 3.937 50 0 JHAARO C[NH+](C)CCN(C(=O)[C@@H]1COc2ccccc2O1)c1nc2ccc(Br)cc2s1 ZINC000009151868 524058797 /nfs/dbraw/zinc/05/87/97/524058797.db2.gz YVOKBCQBXHPUPJ-KRWDZBQOSA-N 1 0 462.369 3.793 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1 ZINC000033260168 524109082 /nfs/dbraw/zinc/10/90/82/524109082.db2.gz AVTBHCLANDNSOK-GOSISDBHSA-N 1 0 482.032 3.652 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)c3ccccc3F)no2)cc1 ZINC000033273573 524111384 /nfs/dbraw/zinc/11/13/84/524111384.db2.gz PPWYFMOZFZRNKM-LJQANCHMSA-N 1 0 493.583 3.795 50 0 JHAARO COc1cccc2c1OCCC[N@@H+]([C@H]1CCc3c(c(C(=O)N(C)Cc4ccccc4)nn3C)C1)C2 ZINC000014743855 524233676 /nfs/dbraw/zinc/23/36/76/524233676.db2.gz XSZJQAYGYVYUKY-QFIPXVFZSA-N 1 0 474.605 3.843 50 0 JHAARO Cc1cccc2c1NC(=O)[C@]21[NH2+][C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000015972408 524952045 /nfs/dbraw/zinc/95/20/45/524952045.db2.gz FTERLLSORKNUPR-CHCBTGSZSA-N 1 0 494.526 3.783 50 0 JHAARO COc1ccc([S@](=O)Cc2ccc(C(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)o2)cc1 ZINC000020515007 525474326 /nfs/dbraw/zinc/47/43/26/525474326.db2.gz DYULNTYQXQQHMW-UMSFTDKQSA-N 1 0 487.666 3.666 50 0 JHAARO COc1ccc([S@@](=O)Cc2ccc(C(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)o2)cc1 ZINC000020515001 525474395 /nfs/dbraw/zinc/47/43/95/525474395.db2.gz DYULNTYQXQQHMW-UUWRZZSWSA-N 1 0 487.666 3.666 50 0 JHAARO Cc1c2cnn(CC(=O)NCCC[N@@H+](C)C3CCCCC3)c(=O)c2c(C)n1Cc1ccc(C)cc1 ZINC000020417173 525994032 /nfs/dbraw/zinc/99/40/32/525994032.db2.gz QPMFQJHBGPGGSX-UHFFFAOYSA-N 1 0 477.653 3.942 50 0 JHAARO Cc1c2cnn(CC(=O)NCCC[NH+]3[C@@H](C)CCC[C@@H]3C)c(=O)c2c(C)n1Cc1ccc(F)cc1 ZINC000020417394 525994398 /nfs/dbraw/zinc/99/43/98/525994398.db2.gz UBLCZVBWGWWYPH-OALUTQOASA-N 1 0 481.616 3.771 50 0 JHAARO O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCC([NH2+]CCCc3cccnc3)CC2)cc1 ZINC000014993920 526700350 /nfs/dbraw/zinc/70/03/50/526700350.db2.gz GVYVJBCMLPGDNQ-UHFFFAOYSA-N 1 0 472.589 3.932 50 0 JHAARO Cc1oc(-c2ccc(C(=O)NCCN3CC[NH+](C)CC3)cc2)nc1CSc1ccccc1 ZINC000021873334 526729214 /nfs/dbraw/zinc/72/92/14/526729214.db2.gz GQGQKYOYDMWDQO-UHFFFAOYSA-N 1 0 450.608 3.920 50 0 JHAARO O=C1C[C@H](N2CCC([NH+]3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 ZINC000009906803 527027015 /nfs/dbraw/zinc/02/70/15/527027015.db2.gz FUHGLBSDBLOMHH-QHCPKHFHSA-N 1 0 488.966 3.537 50 0 JHAARO O=C1N(CCCc2cccnc2)C(=O)C2(CC[NH+](Cc3ccncc3)CC2)N1Cc1ccccc1 ZINC000014747709 527038379 /nfs/dbraw/zinc/03/83/79/527038379.db2.gz VWAZWPAGQBIYFT-UHFFFAOYSA-N 1 0 469.589 3.908 50 0 JHAARO O=C(Nc1cccc(C(=O)NCCC[NH+]2CCCC2)c1)c1nnc(COc2ccccc2)s1 ZINC000033027252 527328452 /nfs/dbraw/zinc/32/84/52/527328452.db2.gz XWJWQHXFIMCQGD-UHFFFAOYSA-N 1 0 465.579 3.585 50 0 JHAARO O=C(Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)NCCC[NH+]1CCCCC1 ZINC000008610710 527423437 /nfs/dbraw/zinc/42/34/37/527423437.db2.gz IEAQINDYIRIMGO-UHFFFAOYSA-N 1 0 475.568 3.531 50 0 JHAARO Nc1cc(N)[nH+]c(SCC(=O)N2N=C3/C(=C/c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)n1 ZINC000029427122 527456206 /nfs/dbraw/zinc/45/62/06/527456206.db2.gz BVXPPXLLMIGELP-QIPOQYIFSA-N 1 0 450.524 3.742 50 0 JHAARO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@H+](C[C@H](O)CN1CCOCC1)CC1CC1 ZINC000036308696 527550388 /nfs/dbraw/zinc/55/03/88/527550388.db2.gz FLNVKROERNDROG-RUZDIDTESA-N 1 0 476.621 3.878 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O ZINC000008933402 554827352 /nfs/dbraw/zinc/82/73/52/554827352.db2.gz LRJXXKOHFGKJTI-IBGZPJMESA-N 1 0 475.568 3.529 50 0 JHAARO C[N@H+](CCNC(=O)CCCN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21)C1CCCCC1 ZINC000009114932 554901675 /nfs/dbraw/zinc/90/16/75/554901675.db2.gz CIRAEKFUNKPLSG-XMMPIXPASA-N 1 0 450.583 3.709 50 0 JHAARO O=S(=O)(c1nnn2c1nc(N1CCC([NH+]3CCCCC3)CC1)c1ccccc12)c1ccccc1 ZINC000009152469 554940481 /nfs/dbraw/zinc/94/04/81/554940481.db2.gz KWHLEJDMVLHDOB-UHFFFAOYSA-N 1 0 476.606 3.565 50 0 JHAARO CSc1ncc(C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)c(-c2ccccc2)n1 ZINC000009153537 554943221 /nfs/dbraw/zinc/94/32/21/554943221.db2.gz GDXQGHFZMJUGSA-UHFFFAOYSA-N 1 0 465.598 3.947 50 0 JHAARO COc1cccc(NC(=O)COc2ccc(C(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)cc2)c1 ZINC000009315632 555090735 /nfs/dbraw/zinc/09/07/35/555090735.db2.gz QYHXAXPCDDECGX-HSZRJFAPSA-N 1 0 459.546 3.717 50 0 JHAARO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CC[N@@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000009348943 555115306 /nfs/dbraw/zinc/11/53/06/555115306.db2.gz HSOCWKNBCAPUHR-SFHVURJKSA-N 1 0 464.566 3.811 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]12 ZINC000009559211 555353319 /nfs/dbraw/zinc/35/33/19/555353319.db2.gz LMMSLPMBSICFIO-FTJBHMTQSA-N 1 0 479.621 3.779 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc43)cc2)CC1 ZINC000009608849 555436748 /nfs/dbraw/zinc/43/67/48/555436748.db2.gz OZAWPPLIGQXCHY-UHFFFAOYSA-N 1 0 467.573 3.839 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)[NH+]2CCCC2)cc1 ZINC000009739795 555471394 /nfs/dbraw/zinc/47/13/94/555471394.db2.gz FRKDJSJCFKLVHB-VWLOTQADSA-N 1 0 468.557 3.961 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc(C)cc32)cc1 ZINC000013591772 555526473 /nfs/dbraw/zinc/52/64/73/555526473.db2.gz FJNXKKSNEWSWGE-CPBHOCDRSA-N 1 0 490.563 3.952 50 0 JHAARO Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000013592632 555527444 /nfs/dbraw/zinc/52/74/44/555527444.db2.gz HCAXZNVTTPBCCR-HNFJUSDZSA-N 1 0 476.536 3.644 50 0 JHAARO COC(=O)c1ccc(CN2CC[C@H](N3CC[NH+]([C@@H]4CCc5ccccc5C4)CC3)CCC2=O)cc1 ZINC000019938884 555557236 /nfs/dbraw/zinc/55/72/36/555557236.db2.gz TVZFFLROFCOLCE-KAYWLYCHSA-N 1 0 475.633 3.529 50 0 JHAARO C[NH+](C)CCCNc1oc(-c2cccc(Cl)c2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000013683981 555577879 /nfs/dbraw/zinc/57/78/79/555577879.db2.gz WGQYZWOPKHTLEO-UHFFFAOYSA-N 1 0 477.970 3.963 50 0 JHAARO CC[NH+](CC)CCN(C(=O)[C@@H]1COc2ccccc2O1)c1nc2cc3c(cc2s1)OCO3 ZINC000010066888 555613988 /nfs/dbraw/zinc/61/39/88/555613988.db2.gz JHTYKGQNPDDKBU-FQEVSTJZSA-N 1 0 455.536 3.540 50 0 JHAARO CC(C)[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000013815603 555629296 /nfs/dbraw/zinc/62/92/96/555629296.db2.gz DTMMRGKUCSLGOK-XWQURZDVSA-N 1 0 458.345 3.570 50 0 JHAARO C[NH+]1CCN(CCCNC(=O)CN2C(=O)/C(=C\c3ccc(Cl)cc3)Sc3ccccc32)CC1 ZINC000020181378 555688280 /nfs/dbraw/zinc/68/82/80/555688280.db2.gz BUAYFINLCXSUMR-HAVVHWLPSA-N 1 0 485.053 3.574 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)CC1 ZINC000020182327 555689574 /nfs/dbraw/zinc/68/95/74/555689574.db2.gz DVURXDOFPGXDKY-UHFFFAOYSA-N 1 0 477.653 3.756 50 0 JHAARO C[C@@H]([NH2+]CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)c1ccc(S(C)(=O)=O)cc1 ZINC000014183666 555725158 /nfs/dbraw/zinc/72/51/58/555725158.db2.gz OGLKKOORJUTMCZ-JPYJTQIMSA-N 1 0 450.560 3.908 50 0 JHAARO COc1ccc(-n2c3ccccc3nc(CCC(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)c2=O)cc1 ZINC000014227804 555735411 /nfs/dbraw/zinc/73/54/11/555735411.db2.gz JPSBXVWKPDLGGY-JOCHJYFZSA-N 1 0 482.584 3.718 50 0 JHAARO CCN1c2cc(C(=O)NCCC[NH+]3CCCCCC3)ccc2[S@](=O)c2ccccc2C1=O ZINC000020242915 555739595 /nfs/dbraw/zinc/73/95/95/555739595.db2.gz ZJAHEVUYCJSWIP-YTTGMZPUSA-N 1 0 453.608 3.829 50 0 JHAARO COc1ccc(NS(=O)(=O)c2cc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)ccc2C)cc1 ZINC000011422641 555779346 /nfs/dbraw/zinc/77/93/46/555779346.db2.gz KFXIQOAXOWKIAJ-UHFFFAOYSA-N 1 0 459.612 3.843 50 0 JHAARO COc1ccc(-c2cn3nc(N4CCC[C@@H](C(=O)NCCC[NH+]5CCCCC5)C4)sc3n2)cc1 ZINC000020531953 555799723 /nfs/dbraw/zinc/79/97/23/555799723.db2.gz ZIGPEZDOCSENPH-HXUWFJFHSA-N 1 0 482.654 3.675 50 0 JHAARO Cc1c2c(nn1-c1ccccc1)c(=O)n([C@@H](C)C(=O)NCCC[N@H+](C)C1CCCCC1)nc2C ZINC000020563274 555815144 /nfs/dbraw/zinc/81/51/44/555815144.db2.gz ZGYUQBJXXQKMHA-FQEVSTJZSA-N 1 0 464.614 3.531 50 0 JHAARO CCOc1ccc(C[NH+]2CCC3(CC2)C(=O)N(CCOC)C(=O)N3Cc2ccccc2)cc1 ZINC000014532362 555820180 /nfs/dbraw/zinc/82/01/80/555820180.db2.gz VEPLJVLYTQFMHP-UHFFFAOYSA-N 1 0 451.567 3.531 50 0 JHAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1nc3ccccc3s1)CC2 ZINC000014534982 555823625 /nfs/dbraw/zinc/82/36/25/555823625.db2.gz VWGAYQUYTZMFHA-UHFFFAOYSA-N 1 0 463.607 3.943 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000020572382 555824204 /nfs/dbraw/zinc/82/42/04/555824204.db2.gz NWUKDWPMLUHLRC-GBXYDCMPSA-N 1 0 494.526 3.783 50 0 JHAARO Cc1cn2cc(CNC(=O)c3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)[nH]c3=O)nc2s1 ZINC000011789847 555824879 /nfs/dbraw/zinc/82/48/79/555824879.db2.gz YLELPPARHAOOPT-UHFFFAOYSA-N 1 0 475.618 3.777 50 0 JHAARO COc1ccc(CN2C(=O)N(CC(C)C)C3(CC[NH+](Cc4ccc(O)cc4)CC3)C2=O)cc1 ZINC000014537369 555826722 /nfs/dbraw/zinc/82/67/22/555826722.db2.gz YVQNKHVJFKDXFH-UHFFFAOYSA-N 1 0 451.567 3.856 50 0 JHAARO O=C(c1cscn1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CC[NH+]2CCCCC2)C1 ZINC000014538706 555828332 /nfs/dbraw/zinc/82/83/32/555828332.db2.gz KBIVPPURSKURAW-UHFFFAOYSA-N 1 0 466.582 3.795 50 0 JHAARO C[C@H]1CCC[N@H+](Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N2CCOCC2)C1 ZINC000011841575 555834299 /nfs/dbraw/zinc/83/42/99/555834299.db2.gz SGOXLJSSMFTDHY-IBGZPJMESA-N 1 0 452.551 3.552 50 0 JHAARO COC(=O)c1sc2nc(C[N@H+](C)CCc3cnn(C)c3)ccc2c1NC(=O)Cc1ccc(F)cc1 ZINC000020600054 555841283 /nfs/dbraw/zinc/84/12/83/555841283.db2.gz NBGFLQSFSFMOKH-UHFFFAOYSA-N 1 0 495.580 3.811 50 0 JHAARO CC[C@@]1(C2CC[NH+](CCCc3ccccc3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O ZINC000011870295 555846370 /nfs/dbraw/zinc/84/63/70/555846370.db2.gz SHDQJZCDVRMUPP-LXFBAYGMSA-N 1 0 477.605 3.872 50 0 JHAARO CCn1c(C[N@H+](Cc2ccc3c(c2)OCO3)C2CCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000022014959 555862038 /nfs/dbraw/zinc/86/20/38/555862038.db2.gz NNUWHFZHMSKDPM-UHFFFAOYSA-N 1 0 484.622 3.980 50 0 JHAARO OC[C@H](Cc1c[nH]cn1)[NH2+]Cc1cc2ccc(Cl)cc2nc1OCCOc1ccccc1 ZINC000015068616 555868559 /nfs/dbraw/zinc/86/85/59/555868559.db2.gz MZDSSTOJNBTIGM-NRFANRHFSA-N 1 0 452.942 3.762 50 0 JHAARO O=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCC([NH+]3CCCCC3)CC2)c1=O ZINC000015069376 555869129 /nfs/dbraw/zinc/86/91/29/555869129.db2.gz JNNDVELULLOPSA-UHFFFAOYSA-N 1 0 468.642 3.584 50 0 JHAARO COc1ccc(C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3CCc3cccc(F)c3)C2)c(OC)c1OC ZINC000015070846 555870522 /nfs/dbraw/zinc/87/05/22/555870522.db2.gz KZHFWGINBGVPSS-KNQAVFIVSA-N 1 0 456.558 3.907 50 0 JHAARO Cc1ccc(C[NH+]2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)c(C)c1 ZINC000012025111 555885932 /nfs/dbraw/zinc/88/59/32/555885932.db2.gz MUEMHGRYDQTYMZ-YIXXDRMTSA-N 1 0 462.594 3.537 50 0 JHAARO Cc1ccc(C[NH+]2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)c(C)c1 ZINC000012025104 555885972 /nfs/dbraw/zinc/88/59/72/555885972.db2.gz MUEMHGRYDQTYMZ-WNCULLNHSA-N 1 0 462.594 3.537 50 0 JHAARO O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCC([NH2+]CCCOc3cccnc3)CC2)cc1 ZINC000012035725 555888754 /nfs/dbraw/zinc/88/87/54/555888754.db2.gz GUGJSAAZEMIKEY-UHFFFAOYSA-N 1 0 488.588 3.768 50 0 JHAARO Cc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1 ZINC000012140784 555919479 /nfs/dbraw/zinc/91/94/79/555919479.db2.gz FTLKDDYIYKOYHW-UHFFFAOYSA-N 1 0 472.636 3.598 50 0 JHAARO Cc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)NCCC[NH+]1CCN(c3ccc(F)cc3)CC1)n2C ZINC000015681839 555951258 /nfs/dbraw/zinc/95/12/58/555951258.db2.gz QZJGGVXJRPVTAC-UHFFFAOYSA-N 1 0 491.611 3.695 50 0 JHAARO COc1ccccc1N1CC[NH+](CCCCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000012369361 555961330 /nfs/dbraw/zinc/96/13/30/555961330.db2.gz JKSULBQNGLIACU-UHFFFAOYSA-N 1 0 472.438 3.883 50 0 JHAARO COC(=O)c1ccc(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022916713 555970699 /nfs/dbraw/zinc/97/06/99/555970699.db2.gz PMRYANWRESAJAB-RUZDIDTESA-N 1 0 460.574 3.620 50 0 JHAARO C[C@@H]1CSc2ccc(S(=O)(=O)NCC3CC[NH+](CCc4cccs4)CC3)cc2NC1=O ZINC000015731220 555974391 /nfs/dbraw/zinc/97/43/91/555974391.db2.gz IOBFGCUCZSRMAY-MRXNPFEDSA-N 1 0 479.693 3.661 50 0 JHAARO COc1ccccc1C[NH+]1CCC(CNS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)CS3)CC1 ZINC000015731219 555974408 /nfs/dbraw/zinc/97/44/08/555974408.db2.gz NCUYXXLEKODMGJ-KRWDZBQOSA-N 1 0 489.663 3.566 50 0 JHAARO COc1ccc(COC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000022923933 555976547 /nfs/dbraw/zinc/97/65/47/555976547.db2.gz XNGCNPVJTCOMKG-AREMUKBSSA-N 1 0 476.617 3.989 50 0 JHAARO Cc1nc(N2CCC[C@@H]([NH2+][C@@H](C)Cc3ccsc3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000012451236 555980887 /nfs/dbraw/zinc/98/08/87/555980887.db2.gz BJDLJLQOEFCTSQ-QFBILLFUSA-N 1 0 458.653 3.983 50 0 JHAARO COc1cc2c(cc1OC)CN(C(=O)CN1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)CC2 ZINC000022931961 555984881 /nfs/dbraw/zinc/98/48/81/555984881.db2.gz XFOAOTANMSXEBR-UHFFFAOYSA-N 1 0 485.628 3.996 50 0 JHAARO Cc1nn2c(ncc(C(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)c2C)c1-c1cccc(C)c1 ZINC000022937385 555990680 /nfs/dbraw/zinc/99/06/80/555990680.db2.gz RXKBVHQAYDAGSC-UHFFFAOYSA-N 1 0 482.632 3.869 50 0 JHAARO COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2)cc1 ZINC000012526321 555994811 /nfs/dbraw/zinc/99/48/11/555994811.db2.gz NHCILWCCBOHEKL-UHFFFAOYSA-N 1 0 479.602 3.890 50 0 JHAARO Cc1nn(-c2ccc(C)cc2)c2c1nc(CCC(=O)Nc1cccc(C[NH+]3CCCC3)c1)c(=O)n2C ZINC000015779925 555998774 /nfs/dbraw/zinc/99/87/74/555998774.db2.gz XBNZPMLFPUQKIN-UHFFFAOYSA-N 1 0 484.604 3.903 50 0 JHAARO COc1ccc(Cn2c(C)cc(O)c([C@H](c3cccc(Cl)c3)N3CC[NH+](C)CC3)c2=O)cc1 ZINC000023086467 556007333 /nfs/dbraw/zinc/00/73/33/556007333.db2.gz CBQMQUHQAOGAQK-VWLOTQADSA-N 1 0 467.997 3.909 50 0 JHAARO CC[NH+]1CCC(N(Cc2cccs2)S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1 ZINC000015822405 556010481 /nfs/dbraw/zinc/01/04/81/556010481.db2.gz HAEXXDGRIDQLGA-UHFFFAOYSA-N 1 0 461.653 3.677 50 0 JHAARO COc1ccc(-c2cc(C(=O)N3CCN(CC[NH+]4CCCC4)CC3)c3ccccc3n2)cc1OC ZINC000023257589 556036394 /nfs/dbraw/zinc/03/63/94/556036394.db2.gz YCQYAELMBBEHME-UHFFFAOYSA-N 1 0 474.605 3.773 50 0 JHAARO Cc1c(C[NH+]2CCC(O)(c3ccc(Br)cc3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000023281323 556038017 /nfs/dbraw/zinc/03/80/17/556038017.db2.gz NDZOGYUYBJRHBC-UHFFFAOYSA-N 1 0 456.384 3.731 50 0 JHAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(c2ccc(-c3ccc(Br)s3)nn2)CC1 ZINC000015864568 556039946 /nfs/dbraw/zinc/03/99/46/556039946.db2.gz WYFOMVBIDRYCGG-MRXNPFEDSA-N 1 0 478.460 3.785 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCC[C@H](C)[NH+]4CCCC4)CC3)[nH]c2c1 ZINC000015868719 556046485 /nfs/dbraw/zinc/04/64/85/556046485.db2.gz FPOXOTAJCUFKRS-OALUTQOASA-N 1 0 454.615 3.655 50 0 JHAARO CC(C)(CO)[NH2+]CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 ZINC000015946533 556082807 /nfs/dbraw/zinc/08/28/07/556082807.db2.gz NVZXBLLARWOUER-UHFFFAOYSA-N 1 0 466.401 3.551 50 0 JHAARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000015959325 556091107 /nfs/dbraw/zinc/09/11/07/556091107.db2.gz JIKUHQOEAPZIEI-DFIMXKNXSA-N 1 0 496.954 3.989 50 0 biogenic JHAARO COc1ccc([C@H](CNC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)[NH+]2CCCC2)cc1 ZINC000023844914 556091133 /nfs/dbraw/zinc/09/11/33/556091133.db2.gz FBIDBGAOMHKHHR-NRFANRHFSA-N 1 0 477.531 3.778 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015959273 556091163 /nfs/dbraw/zinc/09/11/63/556091163.db2.gz FKJSGNLOBVBLTD-ZRIOWSNCSA-N 1 0 479.580 3.509 50 0 biogenic JHAARO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[NH2+][C@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016011456 556110257 /nfs/dbraw/zinc/11/02/57/556110257.db2.gz MXKFEDHXEOFVAP-YBJWPOLQSA-N 1 0 472.372 3.878 50 0 JHAARO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016012230 556111309 /nfs/dbraw/zinc/11/13/09/556111309.db2.gz RDYQNMPUQMWPOL-UAKAABGRSA-N 1 0 470.356 3.987 50 0 JHAARO CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H](Cc3ccccc3)[NH2+][C@@]23C(=O)Nc2ccccc23)cc1 ZINC000016026693 556116410 /nfs/dbraw/zinc/11/64/10/556116410.db2.gz FFOALPJGGMCZEU-QSJFZTKYSA-N 1 0 469.541 3.870 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC(C)(C)[NH+]3CCCCC3)cc2)cc1 ZINC000012913334 556132426 /nfs/dbraw/zinc/13/24/26/556132426.db2.gz FOUFBKDUTCGWBE-UHFFFAOYSA-N 1 0 473.639 3.580 50 0 JHAARO C[C@@H](NC(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)CCCC2 ZINC000012993062 556185066 /nfs/dbraw/zinc/18/50/66/556185066.db2.gz UYDYTRUESKJMFH-GOSISDBHSA-N 1 0 463.578 3.822 50 0 JHAARO Cc1ccc(N2C(=O)N(CC(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCC3)C(=O)[C@H]2C)cc1 ZINC000012998807 556191552 /nfs/dbraw/zinc/19/15/52/556191552.db2.gz MASAUPFWIJNRDW-GCJKJVERSA-N 1 0 468.985 3.759 50 0 JHAARO COc1ccc(C(=O)NCc2ccccc2-c2ccc(C[NH+](C)C)cc2)cc1S(=O)(=O)N(C)C ZINC000025521277 556218990 /nfs/dbraw/zinc/21/89/90/556218990.db2.gz NBGUKPJGMXPORD-UHFFFAOYSA-N 1 0 481.618 3.604 50 0 JHAARO CCOC(=O)C1CC[NH+]([C@@H](c2ccc(SC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1 ZINC000017296933 556252163 /nfs/dbraw/zinc/25/21/63/556252163.db2.gz DUKMPIYGGSGDCN-QHCPKHFHSA-N 1 0 474.623 3.595 50 0 JHAARO CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)[NH+](C)C)cc1 ZINC000018017128 556276763 /nfs/dbraw/zinc/27/67/63/556276763.db2.gz GQNGLGVKESTTBJ-AREMUKBSSA-N 1 0 483.678 3.558 50 0 JHAARO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[NH2+][C@H](C)c1ccc(F)c(F)c1 ZINC000013096353 556290515 /nfs/dbraw/zinc/29/05/15/556290515.db2.gz OIKFHZVBJZKWTP-MRXNPFEDSA-N 1 0 451.539 3.737 50 0 JHAARO Cc1c(Nc2ccc(C[NH2+]C[C@@H]3CN(CC(C)C)CCO3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000013113299 556317483 /nfs/dbraw/zinc/31/74/83/556317483.db2.gz CXXLRUMAEPMQLV-RUZDIDTESA-N 1 0 463.626 3.674 50 0 JHAARO CCOc1ccc(N2C(=O)C[C@H]([NH2+]CCNc3ccc(C(=O)c4cccs4)cc3)C2=O)cc1 ZINC000018265591 556317546 /nfs/dbraw/zinc/31/75/46/556317546.db2.gz UAUQVZOWLCQVSE-NRFANRHFSA-N 1 0 463.559 3.711 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)C[C@@H](C)c2ccccc2)c1 ZINC000018835122 556324516 /nfs/dbraw/zinc/32/45/16/556324516.db2.gz FRQFIPJIQTUWHV-OAQYLSRUSA-N 1 0 486.682 3.991 50 0 JHAARO COc1ccccc1[C@H](CNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)[NH+]1CCCC1 ZINC000013119732 556331869 /nfs/dbraw/zinc/33/18/69/556331869.db2.gz GCJWHNQDAJSXAF-QHCPKHFHSA-N 1 0 450.583 3.892 50 0 JHAARO CC[NH+](CC)CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O ZINC000013134930 556364893 /nfs/dbraw/zinc/36/48/93/556364893.db2.gz VMGJWWCWZSFPKS-UHFFFAOYSA-N 1 0 450.608 3.958 50 0 JHAARO CCOc1cc(C[NH2+]C[C@H](Cc2ccccc2)N(CC)CC)ccc1O[C@@H](C)C(=O)N(C)C ZINC000030902910 556387802 /nfs/dbraw/zinc/38/78/02/556387802.db2.gz YAXBBGQWVRKGLH-URXFXBBRSA-N 1 0 455.643 3.984 50 0 JHAARO COc1ccc(-c2noc(-c3ccc(OCC(=O)N4CC[NH+](CC(C)C)CC4)cc3)n2)cc1 ZINC000032579149 556446404 /nfs/dbraw/zinc/44/64/04/556446404.db2.gz NMEBUAJNVHLRGS-UHFFFAOYSA-N 1 0 450.539 3.591 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1c[nH]nc1-c1ccc2c(c1)OCCO2 ZINC000032879882 556520926 /nfs/dbraw/zinc/52/09/26/556520926.db2.gz SKWLHZPIGMYWCX-UHFFFAOYSA-N 1 0 452.942 3.896 50 0 JHAARO CC1CC[NH+]([C@@H](CNC(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)c2cccs2)CC1 ZINC000032889556 556523739 /nfs/dbraw/zinc/52/37/39/556523739.db2.gz DEBFOLQXMIPQQA-QFIPXVFZSA-N 1 0 490.695 3.674 50 0 JHAARO C[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000032913226 556537741 /nfs/dbraw/zinc/53/77/41/556537741.db2.gz CFAJZEHTRRZESK-JOCHJYFZSA-N 1 0 456.590 3.761 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[NH+](C)C)cc1 ZINC000036384575 563128483 /nfs/dbraw/zinc/12/84/83/563128483.db2.gz QWRPMAPVJVSTLD-QHCPKHFHSA-N 1 0 471.554 3.668 50 0 JHAARO COc1ccc(CCNC(=O)c2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2)cc1OC ZINC000055155588 569591050 /nfs/dbraw/zinc/59/10/50/569591050.db2.gz WDYPDOPHJIZNPL-UHFFFAOYSA-N 1 0 459.590 3.999 50 0 JHAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000008725659 569600246 /nfs/dbraw/zinc/60/02/46/569600246.db2.gz WULVTNXPEZZETO-OAQYLSRUSA-N 1 0 475.517 3.926 50 0 JHAARO Cc1ccc(C(=O)N2CCC(CC(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)CC2)cc1 ZINC000032974213 569605276 /nfs/dbraw/zinc/60/52/76/569605276.db2.gz REIUHYQVKSWBNY-UHFFFAOYSA-N 1 0 468.686 3.694 50 0 JHAARO O=C(CSCc1nnc(C(=O)Nc2ccc(F)cc2)s1)NCCC[NH+]1CCCCCC1 ZINC000032987177 569609252 /nfs/dbraw/zinc/60/92/52/569609252.db2.gz NKRHPGZQNGKBRH-UHFFFAOYSA-N 1 0 465.620 3.545 50 0 JHAARO Cc1ccccc1NC(=O)c1nnc(CSCC(=O)NCCC[NH+]2CCCCCC2)s1 ZINC000032987331 569609411 /nfs/dbraw/zinc/60/94/11/569609411.db2.gz NQMWQSDLHGNSLV-UHFFFAOYSA-N 1 0 461.657 3.714 50 0 JHAARO COc1cccc([C@@H](CNC(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)[NH+]2CCCC2)c1 ZINC000032988477 569609870 /nfs/dbraw/zinc/60/98/70/569609870.db2.gz SSXPPNDAKAXHMC-HSZRJFAPSA-N 1 0 473.639 3.647 50 0 JHAARO CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2S(=O)(=O)c2c(C)cc(OC)cc2C)CC1 ZINC000062575509 569611518 /nfs/dbraw/zinc/61/15/18/569611518.db2.gz OGODXZJNAPQEJJ-QDSKXPNFSA-N 1 0 491.698 3.577 50 0 JHAARO Cc1ccc(Cn2c3ccccc3nc(SCC(=O)NCC[NH+]3CCCCCC3)c2=O)cc1 ZINC000033006832 569614847 /nfs/dbraw/zinc/61/48/47/569614847.db2.gz JNGGXJQPCNMPOO-UHFFFAOYSA-N 1 0 464.635 3.838 50 0 JHAARO Cc1sc(-c2nc(-c3cccc(F)c3)no2)cc1S(=O)(=O)NCCC[NH+]1CCCC1 ZINC000064450530 569617134 /nfs/dbraw/zinc/61/71/34/569617134.db2.gz CBOVBCVUKSYDIF-UHFFFAOYSA-N 1 0 450.561 3.677 50 0 JHAARO Cc1ccc(NC(=O)c2nnc(SCC(=O)N3CC[NH+](C4CCCCC4)CC3)s2)cc1 ZINC000033011719 569617146 /nfs/dbraw/zinc/61/71/46/569617146.db2.gz MZGDPNRLKXDHDS-UHFFFAOYSA-N 1 0 459.641 3.668 50 0 JHAARO COc1ccc(-c2nc3sc(N(C)CC(=O)NCCC[NH+]4CCCC4)nn3c2NC(C)(C)C)cc1 ZINC000064703591 569624290 /nfs/dbraw/zinc/62/42/90/569624290.db2.gz NJUCISMPEBIVII-UHFFFAOYSA-N 1 0 499.685 3.715 50 0 JHAARO CCNc1nc(N2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)cc(C)[nH+]1 ZINC000064800491 569631254 /nfs/dbraw/zinc/63/12/54/569631254.db2.gz MZYPPPWTUXCYFP-UHFFFAOYSA-N 1 0 453.568 3.520 50 0 JHAARO CC(C)c1ccc(CNC(=O)c2cnn3c2n(C)c2c(c3=O)C[N@@H+](Cc3ccccc3)CC2)cc1 ZINC000064836178 569636822 /nfs/dbraw/zinc/63/68/22/569636822.db2.gz QGSSGPDTXRXUJU-UHFFFAOYSA-N 1 0 469.589 3.645 50 0 JHAARO COc1cc(NC(=O)N2CCC(CC(=O)NCC[N@H+](C)Cc3ccccc3)CC2)cc(OC)c1OC ZINC000064846835 569638857 /nfs/dbraw/zinc/63/88/57/569638857.db2.gz DHFCQHKLDZUDNP-UHFFFAOYSA-N 1 0 498.624 3.595 50 0 JHAARO O=C(/C=C/c1ccccc1)Nc1ccc(N2CCC[N@@H+](C[C@H](O)Cc3ccccc3)CC2)nc1 ZINC000034682263 569643794 /nfs/dbraw/zinc/64/37/94/569643794.db2.gz GOZVXQGZBNKJBZ-YZGDDWERSA-N 1 0 456.590 3.849 50 0 JHAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)c2cccc(-n3nnc4cccnc43)c2)CC1 ZINC000064925465 569646516 /nfs/dbraw/zinc/64/65/16/569646516.db2.gz PCZPXTWAYWVJPG-UHFFFAOYSA-N 1 0 490.011 3.719 50 0 JHAARO Cc1ccc(Cn2c3ccccc3nc(N3CCC[C@@H](C(=O)NCCC[NH+]4CCCC4)C3)c2=O)cc1 ZINC000064926948 569646857 /nfs/dbraw/zinc/64/68/57/569646857.db2.gz QWQFVWFFHMROGL-XMMPIXPASA-N 1 0 487.648 3.572 50 0 JHAARO COC(=O)c1ccc2c(c1)nc(N1CC[NH+](C3CCCCC3)CC1)n(Cc1ccc(F)cc1)c2=O ZINC000065306695 569672120 /nfs/dbraw/zinc/67/21/20/569672120.db2.gz SPZOHZNXLDQNAP-UHFFFAOYSA-N 1 0 478.568 3.825 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCCC[N@@H+]4CCC[C@H](C)C4)CC3)[nH]c2c1 ZINC000035343058 569681417 /nfs/dbraw/zinc/68/14/17/569681417.db2.gz LOJMUAFEQYXWTO-PMACEKPBSA-N 1 0 468.642 3.903 50 0 JHAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccc(F)cc1)=N2 ZINC000035372991 569683430 /nfs/dbraw/zinc/68/34/30/569683430.db2.gz DLRPSMDUOFHJRI-UHFFFAOYSA-N 1 0 468.554 3.592 50 0 JHAARO COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)C[N@@H+]2CCC[C@H](C(N)=O)C2)cc1 ZINC000035414058 569691931 /nfs/dbraw/zinc/69/19/31/569691931.db2.gz WTEJSSCINYOOLW-OZXSUGGESA-N 1 0 470.573 3.723 50 0 JHAARO Cc1cc(C)c(C(=O)N2CCC[C@H](C(=O)NCC3CC[NH+](Cc4ccc(C)cc4)CC3)C2)[nH]1 ZINC000035422124 569692462 /nfs/dbraw/zinc/69/24/62/569692462.db2.gz OESCJVMAXWYSMG-DEOSSOPVSA-N 1 0 450.627 3.821 50 0 JHAARO CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CC[NH+](C)CC2)cn1 ZINC000071961915 569699416 /nfs/dbraw/zinc/69/94/16/569699416.db2.gz WRTSWYWIRUTQSY-FQEVSTJZSA-N 1 0 464.397 3.533 50 0 JHAARO CCCCCn1c2nnc(CCC(=O)N3CC[NH+](C4CCCCC4)CC3)n2c2ccsc2c1=O ZINC000035528642 569699843 /nfs/dbraw/zinc/69/98/43/569699843.db2.gz GCZZKWNAQHYSPA-UHFFFAOYSA-N 1 0 484.670 3.705 50 0 JHAARO COc1ccccc1OCC(=O)Nc1ccc(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cc1 ZINC000085878187 569716055 /nfs/dbraw/zinc/71/60/55/569716055.db2.gz WZIFTIGJKPSISE-RBBKRZOGSA-N 1 0 451.567 3.707 50 0 biogenic JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)C12CCCC2 ZINC000085879051 569716269 /nfs/dbraw/zinc/71/62/69/569716269.db2.gz ODHLAEZTVHTILR-TUACAJSNSA-N 1 0 453.627 3.566 50 0 biogenic JHAARO CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H](Cc3ccccc3)[NH2+][C@]23C(=O)Nc2ccccc23)cc1 ZINC000035877482 569719797 /nfs/dbraw/zinc/71/97/97/569719797.db2.gz FFOALPJGGMCZEU-CNISOWAESA-N 1 0 469.541 3.870 50 0 JHAARO COc1ccc(-c2nc(NCC[NH+](C)C)nc3nn(-c4ccc(Cl)cc4)c(N)c32)cc1OC ZINC000095537334 569725877 /nfs/dbraw/zinc/72/58/77/569725877.db2.gz SKIXEJNLCOBTOQ-UHFFFAOYSA-N 1 0 467.961 3.709 50 0 JHAARO CC[N@H+](Cc1ccccc1)Cc1cc(=O)[nH]c(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)n1 ZINC000035926758 569730026 /nfs/dbraw/zinc/73/00/26/569730026.db2.gz BJGTUMZEALGUDG-UHFFFAOYSA-N 1 0 481.000 3.800 50 0 JHAARO CCCSc1ccccc1N1CC[NH+](CCCCn2c(=O)c3cccc(OC)c3n(C)c2=O)CC1 ZINC000096027688 569732163 /nfs/dbraw/zinc/73/21/63/569732163.db2.gz HIBTUNQIJJVGTB-UHFFFAOYSA-N 1 0 496.677 3.813 50 0 JHAARO CCc1nn(-c2ccc(OC)cc2)c(Oc2cccc(OC)c2)c1CCC(=O)NCC[NH+](C)C ZINC000096280569 569740086 /nfs/dbraw/zinc/74/00/86/569740086.db2.gz QLYYYOMRQSAFRH-UHFFFAOYSA-N 1 0 466.582 3.855 50 0 JHAARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)N2CC[NH+](Cc3ccccc3)CC2)cc1Cl ZINC000096596340 569742401 /nfs/dbraw/zinc/74/24/01/569742401.db2.gz DRHKPHKFKXRKEJ-VWLOTQADSA-N 1 0 492.023 3.657 50 0 JHAARO COc1ccccc1C1=NN(C(=O)C[NH2+]CCO)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)C1 ZINC000097104958 569744174 /nfs/dbraw/zinc/74/41/74/569744174.db2.gz RTLZIDYWPIWCDA-AREMUKBSSA-N 1 0 495.583 3.808 50 0 JHAARO COCC[NH+]1CCN(c2nc3nn(-c4cccc(F)c4)c(N)c3c(-c3ccc(F)c(Cl)c3)n2)CC1 ZINC000037376763 569784318 /nfs/dbraw/zinc/78/43/18/569784318.db2.gz DXGOBMSRACXWDF-UHFFFAOYSA-N 1 0 499.953 3.765 50 0 JHAARO Cn1nc2nc(N3CC[NH+](CCOc4ccccc4)CC3)nc(-c3ccc(F)c(Cl)c3)c2c1N ZINC000037376230 569784363 /nfs/dbraw/zinc/78/43/63/569784363.db2.gz JVHKSRRTRJJVTA-UHFFFAOYSA-N 1 0 481.963 3.606 50 0 JHAARO C[NH+](C)CCN(Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(F)cc1)C(=O)C1CCC1 ZINC000037422516 569788786 /nfs/dbraw/zinc/78/87/86/569788786.db2.gz YEYHASGCCOAQRD-UHFFFAOYSA-N 1 0 468.978 3.937 50 0 JHAARO CC(C)NC(=O)N(CC[NH+](C)C)Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(F)cc1 ZINC000037423132 569788875 /nfs/dbraw/zinc/78/88/75/569788875.db2.gz KUXRGICUUMUWCZ-UHFFFAOYSA-N 1 0 471.982 3.728 50 0 JHAARO Cc1s/c(=N\C(=O)c2ccccc2Cl)n(Cc2ccccc2C(=O)NCC[NH+](C)C)c1C ZINC000037435763 569790047 /nfs/dbraw/zinc/79/00/47/569790047.db2.gz PLTJCFNJJHNKTH-PNHLSOANSA-N 1 0 471.026 3.901 50 0 JHAARO C[NH+](C)CCNC(=O)c1cccc(Cn2ccs/c2=N\C(=O)c2ccc(Cl)cc2Cl)c1 ZINC000037437540 569790294 /nfs/dbraw/zinc/79/02/94/569790294.db2.gz CLTBIQFCHZDMKI-ROMGYVFFSA-N 1 0 477.417 3.937 50 0 JHAARO Cc1ccc(CN(C(=O)COc2ccccc2)c2cccc(CC(=O)NCC[NH+](C)C)c2)cc1 ZINC000037601144 569797145 /nfs/dbraw/zinc/79/71/45/569797145.db2.gz JRSTXTMOTJCYCC-UHFFFAOYSA-N 1 0 459.590 3.828 50 0 JHAARO CC[NH+](CC)Cc1cccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000040087264 569815812 /nfs/dbraw/zinc/81/58/12/569815812.db2.gz QPIQUQJXWBPQLD-UHFFFAOYSA-N 1 0 468.417 3.598 50 0 JHAARO CC[NH+]1CCN(c2ccc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(C)o3)cn2)CC1 ZINC000040151642 569819847 /nfs/dbraw/zinc/81/98/47/569819847.db2.gz RSURWJHRZDQOKR-UHFFFAOYSA-N 1 0 470.577 3.908 50 0 JHAARO O=C(Nc1nc(C(=O)N2CCN(CC[NH+]3CCCCC3)CC2)cs1)c1ccc(Cl)c(Cl)c1 ZINC000040355508 569823824 /nfs/dbraw/zinc/82/38/24/569823824.db2.gz UUMSDQHAGQJSHJ-UHFFFAOYSA-N 1 0 496.464 3.946 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COCC ZINC000105002777 569849212 /nfs/dbraw/zinc/84/92/12/569849212.db2.gz GGJRHBRRDUBYHT-NZQKXSOJSA-N 1 0 460.640 3.671 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@H](O)COC(C)C ZINC000105003397 569849437 /nfs/dbraw/zinc/84/94/37/569849437.db2.gz SOIGPWWEAMUFPE-JTHBVZDNSA-N 1 0 474.667 3.978 50 0 JHAARO O=C1Nc2ccccc2[C@]12[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000107177294 569856285 /nfs/dbraw/zinc/85/62/85/569856285.db2.gz JBBVYRMDYSDCJB-BREDGVMVSA-N 1 0 475.854 3.790 50 0 JHAARO CCOC(=O)C1C(CN(Cc2cccs2)C[C@H]2CCCO2)=NC(=O)N[C@H]1c1ccccc1 ZINC000240444280 570052852 /nfs/dbraw/zinc/05/28/52/570052852.db2.gz FXELADFTKFVIHT-GCJKJVERSA-N 1 0 455.580 3.600 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCC[N@@H+]2CCCC[C@H]2C)[C@H]1c1cccs1 ZINC000245228620 570055730 /nfs/dbraw/zinc/05/57/30/570055730.db2.gz ZRINCYBFTGQYEB-YFXJRYMSSA-N 1 0 455.624 3.666 50 0 JHAARO CCCCN1C(=O)[C@@H]2[C@H](CC)[NH2+][C@@]3(c4ccccc4N(Cc4ccccc4Cl)C3=O)[C@H]2C1=O ZINC000245238587 570057596 /nfs/dbraw/zinc/05/75/96/570057596.db2.gz VAEARAFEYFYBKU-XSWHYFMGSA-N 1 0 465.981 3.865 50 0 JHAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C/C=C\c3ccccc3)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000245238710 570057641 /nfs/dbraw/zinc/05/76/41/570057641.db2.gz ZYXGJLLWVDKLSV-IFIFHHCTSA-N 1 0 463.537 3.739 50 0 JHAARO COc1ccc(-c2noc(N3CCC[C@H](C(=O)NCCC[NH+]4[C@H](C)CCC[C@H]4C)C3)n2)cc1 ZINC000245343266 570067219 /nfs/dbraw/zinc/06/72/19/570067219.db2.gz KBNHTQVJMYCIKG-SBHAEUEKSA-N 1 0 455.603 3.731 50 0 JHAARO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cc(C)cc4C)[C@H]2C1=O ZINC000248113938 570074297 /nfs/dbraw/zinc/07/42/97/570074297.db2.gz UJPDBNVSNRGNTJ-XZCJXEOWSA-N 1 0 479.964 3.705 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248329912 570077671 /nfs/dbraw/zinc/07/76/71/570077671.db2.gz DXTOYFRFQKMZLK-XMODTWTHSA-N 1 0 453.901 3.527 50 0 JHAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCSC)[NH2+][C@]23C(=O)Nc2ccc(C)cc23)c1 ZINC000253487404 570099761 /nfs/dbraw/zinc/09/97/61/570099761.db2.gz JVHZBBCMKZLDJA-SKDDIYDISA-N 1 0 455.580 3.530 50 0 JHAARO CCOC(=O)N1CCC([NH2+]Cc2cc3cc4c(cc3n(Cc3ccccn3)c2=O)CCC4)CC1 ZINC000299778055 570176386 /nfs/dbraw/zinc/17/63/86/570176386.db2.gz POQISVJVFKSCST-UHFFFAOYSA-N 1 0 460.578 3.644 50 0 JHAARO COc1cccc(-c2c[nH]nc2C2CCN(C(=O)c3ccc(N4CC[NH+](C)CC4)cc3)CC2)c1 ZINC000299800106 570177583 /nfs/dbraw/zinc/17/75/83/570177583.db2.gz UZQXCZWHWSPQQR-UHFFFAOYSA-N 1 0 459.594 3.857 50 0 JHAARO CC1CC[NH+](CCCNC(=O)CN2C(=O)/C(=C\c3cccc(F)c3)Oc3ccccc32)CC1 ZINC000003057085 194221467 /nfs/dbraw/zinc/22/14/67/194221467.db2.gz XOPRFLWFYKBLJV-JJIBRWJFSA-N 1 0 451.542 3.830 50 0 JHAARO COc1cccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)NCCC[N@H+](C)Cc2ccccc2)c1 ZINC000003670323 194357893 /nfs/dbraw/zinc/35/78/93/194357893.db2.gz ODQPJZSCQCVVOR-HHHXNRCGSA-N 1 0 474.561 3.531 50 0 JHAARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)C1 ZINC000004110485 194379140 /nfs/dbraw/zinc/37/91/40/194379140.db2.gz BPJDWULDKILAJI-ROUUACIJSA-N 1 0 450.576 3.632 50 0 JHAARO CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCC[NH+]4CCCC4)n3)c(=O)oc21 ZINC000009590291 194788296 /nfs/dbraw/zinc/78/82/96/194788296.db2.gz ZDNJNFZEYQZLTG-UHFFFAOYSA-N 1 0 498.605 3.636 50 0 JHAARO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc(Br)o2)c1 ZINC000009908020 195018981 /nfs/dbraw/zinc/01/89/81/195018981.db2.gz PEOGHHDFMHLSQZ-UHFFFAOYSA-N 1 0 450.333 3.613 50 0 JHAARO COc1ccccc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1)c1nccn1C ZINC000012601935 195047191 /nfs/dbraw/zinc/04/71/91/195047191.db2.gz HLCLUTXFNPHIOS-GLDPYIMESA-N 1 0 496.633 3.615 50 0 JHAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)c1 ZINC000012678358 195083371 /nfs/dbraw/zinc/08/33/71/195083371.db2.gz XMLPESKJIXXFIR-QFIPXVFZSA-N 1 0 493.629 3.833 50 0 JHAARO COc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000012764467 195112837 /nfs/dbraw/zinc/11/28/37/195112837.db2.gz YWKWSAPNPRZATO-OYRHEFFESA-N 1 0 499.677 3.756 50 0 JHAARO O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000012774580 195119916 /nfs/dbraw/zinc/11/99/16/195119916.db2.gz CWFYJRVAGMELNX-NRFANRHFSA-N 1 0 469.994 3.955 50 0 JHAARO O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2cc[nH+]cc2)CC1)c1ccccc1Cl ZINC000012786144 195128382 /nfs/dbraw/zinc/12/83/82/195128382.db2.gz JGKWREJOMWBACH-VWLOTQADSA-N 1 0 487.991 3.906 50 0 JHAARO COc1cccc([C@@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)[NH+]2CCCC2)c1 ZINC000012807371 195142389 /nfs/dbraw/zinc/14/23/89/195142389.db2.gz NLASDQBZSFCURN-DHIUTWEWSA-N 1 0 494.057 3.605 50 0 JHAARO O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000012814972 195146288 /nfs/dbraw/zinc/14/62/88/195146288.db2.gz LDUDVCDOVSBARD-MRXNPFEDSA-N 1 0 454.577 3.733 50 0 JHAARO COc1ccc([C@H](CNC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)[NH+]2CCCC2)cc1 ZINC000012871704 195163835 /nfs/dbraw/zinc/16/38/35/195163835.db2.gz HNIXDCULZLXIMV-DEOSSOPVSA-N 1 0 450.583 3.892 50 0 JHAARO CCC[NH+]1CCN(C(=O)c2ccc(CN3c4cc(-c5ccccc5)nn4CCC3=O)cc2)CC1 ZINC000020938511 195254241 /nfs/dbraw/zinc/25/42/41/195254241.db2.gz XLEQWWDEBHHTMC-UHFFFAOYSA-N 1 0 457.578 3.655 50 0 JHAARO CCC[NH+]1CCN(CCCNC(=O)CSc2ncnc3c2sc2cccc(F)c23)CC1 ZINC000021153464 195283866 /nfs/dbraw/zinc/28/38/66/195283866.db2.gz OCLTULMKUPCJKD-UHFFFAOYSA-N 1 0 461.632 3.610 50 0 JHAARO O=C(NCCC[NH+]1CCCCCC1)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1 ZINC000021527866 195306247 /nfs/dbraw/zinc/30/62/47/195306247.db2.gz SETWXLOFELJGAQ-UHFFFAOYSA-N 1 0 457.578 3.693 50 0 JHAARO Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2C[C@H]3CCC[N@@H+]3[C@]23C(=O)Nc2ccccc23)CC1 ZINC000057991846 195360972 /nfs/dbraw/zinc/36/09/72/195360972.db2.gz QJWNJKHSANGATK-DYRZZGSRSA-N 1 0 464.997 3.629 50 0 biogenic JHAARO O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000058161775 195369092 /nfs/dbraw/zinc/36/90/92/195369092.db2.gz DYCZHDFDTMXJAO-UHFFFAOYSA-N 1 0 463.603 3.811 50 0 JHAARO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3CCC[N@H+](Cc4ccccc4)C3)CC2)cc1C ZINC000058169185 195370605 /nfs/dbraw/zinc/37/06/05/195370605.db2.gz CAMNNWYLONNASP-XMMPIXPASA-N 1 0 483.678 3.733 50 0 JHAARO CCCN(C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058202975 195373569 /nfs/dbraw/zinc/37/35/69/195373569.db2.gz ISUJWOOALZWXGW-HSZRJFAPSA-N 1 0 455.624 3.526 50 0 JHAARO Cc1cccc(Cl)c1S(=O)(=O)Oc1ccc(CN(CC[NH+](C)C)C(=O)NC(C)C)cc1 ZINC000096289434 130036023 /nfs/dbraw/zinc/03/60/23/130036023.db2.gz ZBCGNJUEQZIISA-UHFFFAOYSA-N 1 0 468.019 3.898 50 0 JHAARO CC(C)[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@@H](O)CN1CCOCC1 ZINC000036307615 519653086 /nfs/dbraw/zinc/65/30/86/519653086.db2.gz RUEOZXQKAFKTDD-QHCPKHFHSA-N 1 0 482.600 3.922 50 0 JHAARO CC(=O)Nc1ccc2nc(N3CCC(C(=O)NCCC[N@H+]4CCC[C@@H](C)C4)CC3)cc(C)c2c1 ZINC000021704261 519734962 /nfs/dbraw/zinc/73/49/62/519734962.db2.gz AOZFXKNUCOMFOI-LJQANCHMSA-N 1 0 465.642 3.956 50 0 JHAARO CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NC3CCCC3)c2)cc1 ZINC000033121156 519838725 /nfs/dbraw/zinc/83/87/25/519838725.db2.gz SHXWNZGPNDXEKX-UHFFFAOYSA-N 1 0 470.639 3.693 50 0 JHAARO CCC[NH+]1CCN(C(=O)c2cccc(NC(=O)c3nnc(COc4ccc(F)cc4)s3)c2)CC1 ZINC000033027689 519857093 /nfs/dbraw/zinc/85/70/93/519857093.db2.gz XOOKIIKZMWDAKQ-UHFFFAOYSA-N 1 0 483.569 3.676 50 0 JHAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2cc(C)nc3cc(-c4ccc(F)cc4)nn32)CC1 ZINC000033275011 520610453 /nfs/dbraw/zinc/61/04/53/520610453.db2.gz FHSPJOPKLJWNOV-UHFFFAOYSA-N 1 0 466.605 3.908 50 0 JHAARO CC[NH+](CC)CCNC(=O)C1CCN(c2cc(C)nc3cc(-c4ccc(F)cc4)nn32)CC1 ZINC000033275023 520668050 /nfs/dbraw/zinc/66/80/50/520668050.db2.gz UJUNYRXYHKBZSZ-UHFFFAOYSA-N 1 0 452.578 3.518 50 0 JHAARO CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CC[NH+]([C@@H](C)CCc2c[nH]c4ccccc24)CC3)CC1 ZINC000014991845 520947640 /nfs/dbraw/zinc/94/76/40/520947640.db2.gz PPZGSQSOZAFRRP-REWPJTCUSA-N 1 0 466.626 3.892 50 0 JHAARO CCOc1ccc([C@@H](c2c(O)cc(C)n(CCOC)c2=O)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000008611905 521230526 /nfs/dbraw/zinc/23/05/26/521230526.db2.gz ZKBBFHHRVPFXSX-MHZLTWQESA-N 1 0 477.605 3.819 50 0 JHAARO CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccs2)[NH+](C)C)cc1 ZINC000022759664 521498479 /nfs/dbraw/zinc/49/84/79/521498479.db2.gz JZDDTZRMDBVAMT-NRFANRHFSA-N 1 0 457.621 3.996 50 0 JHAARO CC[NH+]1CCC(N(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C2CC2)CC1 ZINC000048290796 521554015 /nfs/dbraw/zinc/55/40/15/521554015.db2.gz IUAVGUUOWNWBGF-NTEUORMPSA-N 1 0 459.656 3.740 50 0 JHAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@H]2c2cc(OC)ccc2OC)CC1 ZINC000036341675 521675344 /nfs/dbraw/zinc/67/53/44/521675344.db2.gz LOGKENAOWXXBFJ-VWLOTQADSA-N 1 0 464.610 3.636 50 0 JHAARO COC(=O)c1sc2nc(C[N@H+](C[C@H](O)COCc3ccccc3)C3CCCCC3)[nH]c(=O)c2c1C ZINC000036206962 522434211 /nfs/dbraw/zinc/43/42/11/522434211.db2.gz WDSWDYKMARBAFP-FQEVSTJZSA-N 1 0 499.633 3.792 50 0 JHAARO C[N@H+](CCCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Cc1ccccc1 ZINC000065062029 522755526 /nfs/dbraw/zinc/75/55/26/522755526.db2.gz SOUQJNFSYGRKQU-UHFFFAOYSA-N 1 0 484.087 3.831 50 0 JHAARO COCc1c(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000012245551 522899320 /nfs/dbraw/zinc/89/93/20/522899320.db2.gz XAWIXYWYVAKXBI-FQEVSTJZSA-N 1 0 486.551 3.619 50 0 JHAARO COc1cc2c(cc1OC)[C@H]1[C@@H](C(=O)NCCC[NH+]3CCC(C)CC3)c3ccccc3C(=O)N1CC2 ZINC000008661513 523054102 /nfs/dbraw/zinc/05/41/02/523054102.db2.gz HGHJIZMTSUNENV-SVBPBHIXSA-N 1 0 491.632 3.779 50 0 JHAARO COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](CC[C@@H](C)c1ccc(C)o1)CC2 ZINC000014750986 523289921 /nfs/dbraw/zinc/28/99/21/523289921.db2.gz CSBJLAJZTYHNDY-HXUWFJFHSA-N 1 0 468.598 3.812 50 0 JHAARO CN(Cc1ccccc1)C(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121004 523337112 /nfs/dbraw/zinc/33/71/12/523337112.db2.gz UZXBTSPGMGZGMM-UHFFFAOYSA-N 1 0 499.036 3.823 50 0 JHAARO Cn1cc(C[N@H+](C)Cc2ccc(OC3CCN(C(=O)c4cn(C)c5ccccc5c4=O)CC3)cc2)cn1 ZINC000012279035 523514821 /nfs/dbraw/zinc/51/48/21/523514821.db2.gz WYLQMSHDLRGRBI-UHFFFAOYSA-N 1 0 499.615 3.588 50 0 JHAARO CC[C@@]1(C2CC[NH+](Cc3ccc(NC(C)=O)s3)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O ZINC000012199276 523735329 /nfs/dbraw/zinc/73/53/29/523735329.db2.gz KETIEPYTHLYGJA-SANMLTNESA-N 1 0 498.649 3.870 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1cc3ccccc3[nH]1)CC2 ZINC000014746257 523801676 /nfs/dbraw/zinc/80/16/76/523801676.db2.gz WASMSOYFNAASGS-UHFFFAOYSA-N 1 0 476.577 3.622 50 0 JHAARO COc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H](O)COc2ccc(OC)cc2)cc1 ZINC000036102326 524014861 /nfs/dbraw/zinc/01/48/61/524014861.db2.gz AJVGICAOSCLQIU-NRFANRHFSA-N 1 0 451.519 3.875 50 0 JHAARO Cc1ccc(C)c(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CC[NH+](C)C)C3=O)CC2)c1 ZINC000014991338 524084464 /nfs/dbraw/zinc/08/44/64/524084464.db2.gz NJKBZAGSAXATCH-LJAQVGFWSA-N 1 0 490.648 3.641 50 0 JHAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2cccc(CN3c4ccccc4C(=O)N4CCC[C@@H]4C3=O)c2)C1 ZINC000035459442 524087834 /nfs/dbraw/zinc/08/78/34/524087834.db2.gz UZUOPSCSEHJPNP-HFZDXXHNSA-N 1 0 488.632 3.690 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)Nc2ccccc2)CC1 ZINC000036311039 524103180 /nfs/dbraw/zinc/10/31/80/524103180.db2.gz VHQBMUYRVVWCNV-RCZVLFRGSA-N 1 0 469.674 3.776 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)cc1 ZINC000035458420 524104023 /nfs/dbraw/zinc/10/40/23/524104023.db2.gz MIESAWWGTXONOP-QFQXNSOFSA-N 1 0 488.632 3.832 50 0 JHAARO Cc1cccc(-c2noc(-c3cccnc3N3CCC(C(=O)NCC[NH+]4CCCCC4)CC3)n2)c1 ZINC000035461720 524130268 /nfs/dbraw/zinc/13/02/68/524130268.db2.gz SLYPSNSDKSEGKT-UHFFFAOYSA-N 1 0 474.609 3.926 50 0 JHAARO C[C@H](C[NH2+]C1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1)Oc1cccnc1 ZINC000014974775 524482015 /nfs/dbraw/zinc/48/20/15/524482015.db2.gz PALXHYZGBMTTCK-HXUWFJFHSA-N 1 0 488.588 3.766 50 0 JHAARO COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N4CCC([NH+]5CCCCC5)CC4)c3C)n2)c1 ZINC000014984068 524793987 /nfs/dbraw/zinc/79/39/87/524793987.db2.gz RUAGPMQTNDXPSO-UHFFFAOYSA-N 1 0 490.608 3.745 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccccc32)cc1C ZINC000015972608 524929982 /nfs/dbraw/zinc/92/99/82/524929982.db2.gz DBRCBXYGORSSPH-TUAOVVRQSA-N 1 0 490.563 3.952 50 0 JHAARO Cc1c(C(=O)N2CCC([NH+]3CCC(O)CC3)CC2)sc2ncnc(NCCc3ccccc3F)c12 ZINC000014981614 525569216 /nfs/dbraw/zinc/56/92/16/525569216.db2.gz SXHCBBMYMFPRKX-UHFFFAOYSA-N 1 0 497.640 3.855 50 0 JHAARO Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)N3CCC(C[NH+]4CCCCC4)CC3)cc2)cc1 ZINC000048333461 525626249 /nfs/dbraw/zinc/62/62/49/525626249.db2.gz YKUBZIJQDBCGOK-UHFFFAOYSA-N 1 0 492.663 3.649 50 0 JHAARO COc1ccc2ccccc2c1C[NH2+][C@H]1CCc2c(c(C(=O)NCc3ccncc3)nn2C)C1 ZINC000014751948 525652330 /nfs/dbraw/zinc/65/23/30/525652330.db2.gz YMEBTIMZQBJRAN-FQEVSTJZSA-N 1 0 455.562 3.554 50 0 JHAARO COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(CC[NH+]3CCCC3)CC2)c1 ZINC000022781401 525729933 /nfs/dbraw/zinc/72/99/33/525729933.db2.gz RMAFINCLYYXYLL-UHFFFAOYSA-N 1 0 477.584 3.541 50 0 JHAARO C[C@@]1(c2ccccc2)NC(=O)N(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000022788498 525902571 /nfs/dbraw/zinc/90/25/71/525902571.db2.gz GIDWSULGPCBKLO-NDEPHWFRSA-N 1 0 454.574 3.818 50 0 JHAARO Cc1ccc(-n2cc3c(n2)ncnc3N2CCC[C@@H](C(=O)N3CCC([NH+]4CCCCC4)CC3)C2)cc1 ZINC000033273739 525910251 /nfs/dbraw/zinc/91/02/51/525910251.db2.gz BJPOIEXOOPSZFA-JOCHJYFZSA-N 1 0 487.652 3.817 50 0 JHAARO Cc1c2cnn(CC(=O)NCCC[NH+]3[C@H](C)CCC[C@H]3C)c(=O)c2c(C)n1Cc1ccc(F)cc1 ZINC000020417388 525993825 /nfs/dbraw/zinc/99/38/25/525993825.db2.gz UBLCZVBWGWWYPH-RTBURBONSA-N 1 0 481.616 3.771 50 0 JHAARO C[C@H]1CCCCN1C(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cnc1N1CC[NH2+]CC1 ZINC000035514009 526244619 /nfs/dbraw/zinc/24/46/19/526244619.db2.gz OCRWFCPQFOELLF-IBGZPJMESA-N 1 0 499.681 3.604 50 0 JHAARO O=C(CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000033254517 526367832 /nfs/dbraw/zinc/36/78/32/526367832.db2.gz VUTNYCLIIOXSLH-UHFFFAOYSA-N 1 0 497.705 3.938 50 0 JHAARO O=C(NCCc1nnc2n1CC[N@@H+](Cc1cnc(-c3ccccc3)s1)CC2)C1CCCCC1 ZINC000020449550 526464996 /nfs/dbraw/zinc/46/49/96/526464996.db2.gz XIRUTIAKFOTEKD-UHFFFAOYSA-N 1 0 464.639 3.699 50 0 JHAARO O=C(NC[C@@H]1COCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc2o1 ZINC000014971117 526555097 /nfs/dbraw/zinc/55/50/97/526555097.db2.gz DJZJUGDWCQRHLG-JOCHJYFZSA-N 1 0 484.980 3.715 50 0 JHAARO O=C(C[NH2+]C[C@@H]1CCCO1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 ZINC000016192951 526882454 /nfs/dbraw/zinc/88/24/54/526882454.db2.gz YOQDVKFLZDTSIS-HNNXBMFYSA-N 1 0 478.412 3.959 50 0 JHAARO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](Cc3ccc4c(c3)OCO4)CC2)N1CCc1ccccc1 ZINC000014745052 527038638 /nfs/dbraw/zinc/03/86/38/527038638.db2.gz SRJWQAOOSUTLAE-UHFFFAOYSA-N 1 0 498.583 3.852 50 0 JHAARO Cn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21 ZINC000022804863 527056010 /nfs/dbraw/zinc/05/60/10/527056010.db2.gz NHIIHWRPBBLDNM-UHFFFAOYSA-N 1 0 469.589 3.909 50 0 JHAARO O=C1N[C@@]2(CCc3ccccc3C2)C(=O)N1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022782999 527085914 /nfs/dbraw/zinc/08/59/14/527085914.db2.gz BFUMHFNBADDKPO-SSEXGKCCSA-N 1 0 480.612 3.831 50 0 JHAARO O=C(Nc1ccc(C(=O)NCCC[NH+]2CCCCC2)cc1)c1nnc(COc2ccccc2)s1 ZINC000033027988 527161888 /nfs/dbraw/zinc/16/18/88/527161888.db2.gz ISKFBKYJJCYUNR-UHFFFAOYSA-N 1 0 479.606 3.975 50 0 JHAARO O=c1c2c(ncn1Cc1ccncc1)sc1c2CC[C@@H]([NH2+]Cc2cc(F)c(F)c(F)c2)C1 ZINC000020363496 527457591 /nfs/dbraw/zinc/45/75/91/527457591.db2.gz UWAWASSVIGIEAM-OAHLLOKOSA-N 1 0 456.493 3.966 50 0 JHAARO Cn1cc(C2=C(c3c4ccccc4n4c3C[C@@H](C[NH+](C)C)CC4)C(=O)NC2=O)c2ccccc21 ZINC000000591953 553711102 /nfs/dbraw/zinc/71/11/02/553711102.db2.gz FXGHOAZJQNLNFD-KRWDZBQOSA-N 1 0 452.558 3.824 50 0 investigational JHAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000002104881 554045544 /nfs/dbraw/zinc/04/55/44/554045544.db2.gz MFEBZGVGGHPYMT-FICZKHPKSA-N 1 0 460.014 3.908 50 0 biogenic JHAARO CS(=O)(=O)c1ccc(CN(C(=O)c2ccco2)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000006208471 554520085 /nfs/dbraw/zinc/52/00/85/554520085.db2.gz CRJPGCJJKLSLFY-UHFFFAOYSA-N 1 0 452.576 3.990 50 0 JHAARO Cc1c(C)n(CC[NH+](C)C)c2ncn3nc([C@@H](CC(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 ZINC000009184287 554956508 /nfs/dbraw/zinc/95/65/08/554956508.db2.gz OUWLBKQQUCEKTE-HXUWFJFHSA-N 1 0 473.581 3.641 50 0 JHAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1 ZINC000009245141 555020967 /nfs/dbraw/zinc/02/09/67/555020967.db2.gz LGEDXEQPSQULFX-UHFFFAOYSA-N 1 0 493.633 3.717 50 0 JHAARO NC(=O)C1CC[NH+](CCOc2ccc(-c3n[nH]cc3-c3ccc(Br)cc3)c(O)c2)CC1 ZINC000009410859 555177764 /nfs/dbraw/zinc/17/77/64/555177764.db2.gz KQBGXVCMFQDHMH-UHFFFAOYSA-N 1 0 485.382 3.788 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[NH+]2CCCCC2)[C@@H]1c1cccs1 ZINC000009432888 555202449 /nfs/dbraw/zinc/20/24/49/555202449.db2.gz IPVAZKHUOHQGAW-PKTZIBPZSA-N 1 0 455.624 3.667 50 0 JHAARO Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)[nH]c(=O)c2c1C ZINC000009466529 555242341 /nfs/dbraw/zinc/24/23/41/555242341.db2.gz IKDAGQQSFNURJE-INIZCTEOSA-N 1 0 471.652 3.614 50 0 JHAARO Cc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc21 ZINC000009505628 555289997 /nfs/dbraw/zinc/28/99/97/555289997.db2.gz AOEQWJPEEGMOGQ-KRWDZBQOSA-N 1 0 492.692 3.723 50 0 JHAARO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 ZINC000009512382 555302299 /nfs/dbraw/zinc/30/22/99/555302299.db2.gz ILAMYDGLFKWLIV-UHFFFAOYSA-N 1 0 462.015 3.697 50 0 JHAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl ZINC000013164513 555365174 /nfs/dbraw/zinc/36/51/74/555365174.db2.gz BPSYJBFRHZDOFN-UHFFFAOYSA-N 1 0 482.433 3.960 50 0 JHAARO COc1ccc([C@H](CNC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)[NH+]2CCCC2)cc1 ZINC000009665518 555376417 /nfs/dbraw/zinc/37/64/17/555376417.db2.gz NWFWLDZKXCSJNW-QPPBQGQZSA-N 1 0 450.583 3.892 50 0 JHAARO COc1cccc([C@@H]2CC(c3cn(-c4ccccc4)nc3-c3ccccc3)=NN2C(=O)C[NH2+]CCO)c1 ZINC000009579601 555383719 /nfs/dbraw/zinc/38/37/19/555383719.db2.gz AQVRRWJXPNTSNC-MHZLTWQESA-N 1 0 495.583 3.808 50 0 JHAARO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccccc2C[NH+]2CCCCC2)C1=O ZINC000009591110 555404444 /nfs/dbraw/zinc/40/44/44/555404444.db2.gz MOFRGYZLDIVYPC-LJAQVGFWSA-N 1 0 484.600 3.909 50 0 JHAARO CC[NH+](CC)CCCn1c2c(c(SCC(=O)Nc3cc(C)ccc3OC)nc1=O)CCC2 ZINC000009746313 555478215 /nfs/dbraw/zinc/47/82/15/555478215.db2.gz OEFUILLKTGGDLV-UHFFFAOYSA-N 1 0 458.628 3.512 50 0 JHAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)CSc2cc(=O)n(C)c3ccccc23)CC1 ZINC000009777065 555495603 /nfs/dbraw/zinc/49/56/03/555495603.db2.gz ZBXXOKOEARTIPZ-UHFFFAOYSA-N 1 0 499.080 3.921 50 0 JHAARO CCOC(=O)[C@H]1CCCCN1C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CC[NH+](C)CC1 ZINC000019865284 555521075 /nfs/dbraw/zinc/52/10/75/555521075.db2.gz LVXFKGHIGCXUGB-RUZDIDTESA-N 1 0 497.611 3.563 50 0 JHAARO CC[NH+](CC)CCNC(=O)Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O ZINC000009823459 555525120 /nfs/dbraw/zinc/52/51/20/555525120.db2.gz GWWYDPJGMZNFAW-UHFFFAOYSA-N 1 0 465.985 3.511 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1 ZINC000013591695 555526131 /nfs/dbraw/zinc/52/61/31/555526131.db2.gz KNWXXYNKIWCVMG-APSVEGKFSA-N 1 0 476.536 3.644 50 0 JHAARO COc1ccc(-c2c(C)oc3c(C)c(OCC[NH+]4CCC(C(N)=O)CC4)ccc3c2=O)cc1 ZINC000013624680 555538483 /nfs/dbraw/zinc/53/84/83/555538483.db2.gz LKGQUPMBKMYAKI-UHFFFAOYSA-N 1 0 450.535 3.662 50 0 biogenic JHAARO O[C@@H](COCCOc1ccc(Cl)cc1)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000019938641 555556814 /nfs/dbraw/zinc/55/68/14/555556814.db2.gz MEQPDTJBUNSWGY-HXUWFJFHSA-N 1 0 458.908 3.937 50 0 JHAARO O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N1CCN(c2ccccn2)CC1 ZINC000009950457 555564665 /nfs/dbraw/zinc/56/46/65/555564665.db2.gz HGNLQLRJITWLJH-UHFFFAOYSA-N 1 0 485.013 3.681 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H](Cc3ccccc3)[NH+](C)C)cc2)cc1 ZINC000010138559 555636103 /nfs/dbraw/zinc/63/61/03/555636103.db2.gz LMIHASQVYXTZIB-XMMPIXPASA-N 1 0 465.619 3.723 50 0 JHAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1cc2c(s1)c1ccccc1oc2=O ZINC000020104905 555637715 /nfs/dbraw/zinc/63/77/15/555637715.db2.gz RVKQGYGARIKYOR-UHFFFAOYSA-N 1 0 461.587 3.945 50 0 JHAARO COc1ccc(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000010213382 555647184 /nfs/dbraw/zinc/64/71/84/555647184.db2.gz JIVWNSODSVEKSC-DEOSSOPVSA-N 1 0 493.629 3.520 50 0 JHAARO CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)NCC[NH+](CC)CC)c3ccccc3C(=O)N1CC2 ZINC000020155351 555675713 /nfs/dbraw/zinc/67/57/13/555675713.db2.gz YYCUEPJAZAGODV-UIOOFZCWSA-N 1 0 479.621 3.779 50 0 JHAARO CCc1ccccc1NC(=O)CN1CCN(C(=O)C[NH2+][C@@H](C)c2cccc3ccccc32)CC1 ZINC000014196724 555729256 /nfs/dbraw/zinc/72/92/56/555729256.db2.gz DJXNQYVVJAZAPZ-NRFANRHFSA-N 1 0 458.606 3.836 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 ZINC000014242421 555744314 /nfs/dbraw/zinc/74/43/14/555744314.db2.gz WPDRWMBHPITDSJ-HXUWFJFHSA-N 1 0 478.574 3.574 50 0 JHAARO C[C@H]1C[NH+](CCCNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@H](C)O1 ZINC000014244747 555746932 /nfs/dbraw/zinc/74/69/32/555746932.db2.gz XDKHONBHZVDYDK-GJZGRUSLSA-N 1 0 462.944 3.586 50 0 JHAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+]([C@@H](C)Cc1ccc(O)c(OC)c1)CC2 ZINC000014530581 555817617 /nfs/dbraw/zinc/81/76/17/555817617.db2.gz VQUNKHIZSXAYLE-NRFANRHFSA-N 1 0 495.620 3.667 50 0 JHAARO CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCCCC1)C2 ZINC000014537392 555826743 /nfs/dbraw/zinc/82/67/43/555826743.db2.gz YHYYDONQDJOPOU-QFIPXVFZSA-N 1 0 450.627 3.724 50 0 JHAARO CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1ccc3c(c1)OCCO3)CC2 ZINC000014539941 555830011 /nfs/dbraw/zinc/83/00/11/555830011.db2.gz UNUXMOOXACDZFJ-UHFFFAOYSA-N 1 0 478.593 3.698 50 0 JHAARO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2cccc(-c4ccccc4C)c2)CC3)o1 ZINC000020598449 555840640 /nfs/dbraw/zinc/84/06/40/555840640.db2.gz JTCHGQTVGVOMPM-UHFFFAOYSA-N 1 0 485.588 3.981 50 0 JHAARO Cc1cc(C[NH2+]C2CCN(c3ccc(CC(=O)NCCc4cccc(F)c4)cc3)CC2)on1 ZINC000014990040 555842302 /nfs/dbraw/zinc/84/23/02/555842302.db2.gz ZCYLEMKYEOFBOF-UHFFFAOYSA-N 1 0 450.558 3.782 50 0 JHAARO COc1cc2cc(C[NH2+]C[C@@H]3CCS(=O)(=O)C3)c(OCc3ccc(C)cc3)nc2cc1OC ZINC000014999811 555844285 /nfs/dbraw/zinc/84/42/85/555844285.db2.gz PMHMCNLHVNIDMT-IBGZPJMESA-N 1 0 470.591 3.664 50 0 JHAARO CC[C@]1(C2CC[NH+](CCCc3ccccc3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O ZINC000011870298 555846324 /nfs/dbraw/zinc/84/63/24/555846324.db2.gz SHDQJZCDVRMUPP-QDPGVEIFSA-N 1 0 477.605 3.872 50 0 JHAARO O=C([C@H]1CC12CC[NH+](Cc1cccc3c1OCO3)CC2)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000011870251 555846384 /nfs/dbraw/zinc/84/63/84/555846384.db2.gz GTEKXJAFMKPYDY-JLEGMICCSA-N 1 0 473.617 3.875 50 0 JHAARO Cc1ccccc1-n1cc(C[N@@H+](C)C2CCN(c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)CC2)cn1 ZINC000011880447 555848685 /nfs/dbraw/zinc/84/86/85/555848685.db2.gz GMNPRKRDGMBZIN-HHHXNRCGSA-N 1 0 487.648 3.878 50 0 JHAARO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@@H+]([C@H](C)CCc1ccccc1)CC2 ZINC000015005229 555849846 /nfs/dbraw/zinc/84/98/46/555849846.db2.gz OGXCPMLBECYYJW-OAQYLSRUSA-N 1 0 489.616 3.675 50 0 JHAARO CCCN(CC1CC1)C(=O)c1ccc(-c2cc(OC)ccc2OC)nc1N1CC[NH+](C)CC1 ZINC000011964843 555871283 /nfs/dbraw/zinc/87/12/83/555871283.db2.gz MAZQUBSBOKJDPG-UHFFFAOYSA-N 1 0 452.599 3.780 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(OC)cc3s2)cc1 ZINC000012140789 555919472 /nfs/dbraw/zinc/91/94/72/555919472.db2.gz QVFHPCNJIPBWFZ-UHFFFAOYSA-N 1 0 490.651 3.544 50 0 JHAARO CC[NH+](CC)CCN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1nc2cc3c(cc2s1)OCO3 ZINC000012140878 555919733 /nfs/dbraw/zinc/91/97/33/555919733.db2.gz XGBJXLIFAOSKLB-UHFFFAOYSA-N 1 0 494.573 3.667 50 0 JHAARO C[NH+](C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2c(cc(F)cc2F)s1 ZINC000012140833 555919839 /nfs/dbraw/zinc/91/98/39/555919839.db2.gz MFMPEGLYSFDLDK-UHFFFAOYSA-N 1 0 494.589 3.567 50 0 JHAARO CCn1cc(C[NH+]2CCC3(C[C@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)c(C)n1 ZINC000012155952 555928291 /nfs/dbraw/zinc/92/82/91/555928291.db2.gz WOUOZGMYWTUHRY-ZRFNAWPJSA-N 1 0 461.654 3.671 50 0 JHAARO COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN(C(=O)[C@@H]3CCC[N@H+](C)C3)C2)n1 ZINC000012190213 555937167 /nfs/dbraw/zinc/93/71/67/555937167.db2.gz KZRMPNOTYNFDKU-LEWJYISDSA-N 1 0 484.666 3.939 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)C1 ZINC000015681571 555950622 /nfs/dbraw/zinc/95/06/22/555950622.db2.gz FAMLISJCZWHUNQ-NRFANRHFSA-N 1 0 494.615 3.502 50 0 JHAARO C[C@@H]1CSc2ccc(S(=O)(=O)NCC3CC[NH+](Cc4cccc(F)c4)CC3)cc2NC1=O ZINC000015731214 555974455 /nfs/dbraw/zinc/97/44/55/555974455.db2.gz NKRQYNHXDJTKQJ-MRXNPFEDSA-N 1 0 477.627 3.697 50 0 JHAARO COc1ccc(-c2nc(C)c(C(=O)NCC3(N4CC[NH+](C)CC4)CCCCC3)s2)cc1OC ZINC000022935534 555988297 /nfs/dbraw/zinc/98/82/97/555988297.db2.gz XOXNCJUFKGAOIF-UHFFFAOYSA-N 1 0 472.655 3.816 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)[C@@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015774023 555992436 /nfs/dbraw/zinc/99/24/36/555992436.db2.gz HOUDEWIHVMNLRZ-MHZLTWQESA-N 1 0 468.601 3.587 50 0 JHAARO C[C@]1(c2ccccc2)NC(=O)N(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000022939640 555992635 /nfs/dbraw/zinc/99/26/35/555992635.db2.gz GIDWSULGPCBKLO-MUUNZHRXSA-N 1 0 454.574 3.818 50 0 JHAARO CCn1c(C[NH2+][C@@H](C)c2ccc3c(c2)CCCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000012532447 556002699 /nfs/dbraw/zinc/00/26/99/556002699.db2.gz RVZXNYLPIPSTCD-IBGZPJMESA-N 1 0 482.650 3.807 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)c1ccc2c(c1)[nH]c(=S)n(-c1ccccc1F)c2=O)Cc1ccccc1 ZINC000023236763 556033103 /nfs/dbraw/zinc/03/31/03/556033103.db2.gz SENMKVJGRRHWHX-IBGZPJMESA-N 1 0 476.577 3.716 50 0 JHAARO CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](N1CC[NH+](C3C4CC5CC(C4)CC3C5)CC1)CC2 ZINC000023353462 556048100 /nfs/dbraw/zinc/04/81/00/556048100.db2.gz VDRNWKLPPWPURL-ROHOOUGSSA-N 1 0 491.680 3.585 50 0 JHAARO CCc1cccc2c1NC(=O)[C@]21[NH2+][C@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 ZINC000015957571 556089024 /nfs/dbraw/zinc/08/90/24/556089024.db2.gz ZZJFQBONDSFONH-CHCBTGSZSA-N 1 0 471.601 3.935 50 0 biogenic JHAARO Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)c1 ZINC000015972032 556097341 /nfs/dbraw/zinc/09/73/41/556097341.db2.gz CLFFACUDHRYEBL-ANARSLNQSA-N 1 0 494.526 3.783 50 0 JHAARO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015996665 556103192 /nfs/dbraw/zinc/10/31/92/556103192.db2.gz SQMDTXRIWXMHHW-UGCAPWQASA-N 1 0 494.389 3.603 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016000214 556104685 /nfs/dbraw/zinc/10/46/85/556104685.db2.gz YLUQWJAHLLAJBJ-WYNJNVBPSA-N 1 0 451.526 3.888 50 0 JHAARO CCc1ccc([C@@H](CNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)[NH+](C)C)cc1 ZINC000012738873 556107143 /nfs/dbraw/zinc/10/71/43/556107143.db2.gz CTDRICSDOSPDJK-LJQANCHMSA-N 1 0 462.520 3.674 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016012830 556111681 /nfs/dbraw/zinc/11/16/81/556111681.db2.gz RPUXJFZEEZEZIQ-UVPKRVSESA-N 1 0 451.954 3.533 50 0 JHAARO CSCC[C@H]1[NH2+][C@]2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 ZINC000016020883 556113253 /nfs/dbraw/zinc/11/32/53/556113253.db2.gz RWLMVTDXBKNRST-FVJVTNMWSA-N 1 0 476.042 3.845 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000012976940 556169605 /nfs/dbraw/zinc/16/96/05/556169605.db2.gz ZXUVPFTTXHCJNT-UHFFFAOYSA-N 1 0 476.042 3.909 50 0 JHAARO CCOC(=O)C1CC[NH+]([C@H](c2ccc(SC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1 ZINC000017296935 556252152 /nfs/dbraw/zinc/25/21/52/556252152.db2.gz DUKMPIYGGSGDCN-HSZRJFAPSA-N 1 0 474.623 3.595 50 0 JHAARO O=C(Cn1cnc2ccccc2c1=O)NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1 ZINC000026401593 556253075 /nfs/dbraw/zinc/25/30/75/556253075.db2.gz OXTOFQDIZJLDGI-UHFFFAOYSA-N 1 0 452.558 3.976 50 0 JHAARO COc1cccc([C@@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)[NH+](C)C)c1 ZINC000027595805 556300981 /nfs/dbraw/zinc/30/09/81/556300981.db2.gz AKEBCHLKCHIYAC-JWQCQUIFSA-N 1 0 483.634 3.570 50 0 JHAARO C[NH+](C)CCCn1c(=O)c2c(nc1SCCN1C(=O)c3ccccc3C1=O)sc1c2CCCC1 ZINC000013112778 556315060 /nfs/dbraw/zinc/31/50/60/556315060.db2.gz PTTPPUPAGNCDNR-UHFFFAOYSA-N 1 0 496.658 3.677 50 0 JHAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1N1CCOCC1 ZINC000019299351 556338839 /nfs/dbraw/zinc/33/88/39/556338839.db2.gz DTXGKCMJMBPTGL-UHFFFAOYSA-N 1 0 470.617 3.869 50 0 JHAARO COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2cccc(C)c2)CC3)o1 ZINC000019334159 556342980 /nfs/dbraw/zinc/34/29/80/556342980.db2.gz QQBWSBYWDWGXGE-JOCHJYFZSA-N 1 0 465.598 3.901 50 0 JHAARO O=C([O-])[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)[NH+]1CCN(CC[NH+]2CCCC2)CC1 ZINC000031816084 556407168 /nfs/dbraw/zinc/40/71/68/556407168.db2.gz NJKUOPCCYSTZCG-SANMLTNESA-N 1 0 462.594 3.586 50 0 JHAARO C[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000032074961 556413961 /nfs/dbraw/zinc/41/39/61/556413961.db2.gz TYAKJXCWMDHVCH-IBGZPJMESA-N 1 0 487.629 3.986 50 0 JHAARO CC[NH+]1CCN(c2ccccc2NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 ZINC000032678888 556470101 /nfs/dbraw/zinc/47/01/01/556470101.db2.gz QTOKZBJJFDBSRR-UHFFFAOYSA-N 1 0 498.693 3.965 50 0 JHAARO COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)c2)cc1 ZINC000032721282 556474911 /nfs/dbraw/zinc/47/49/11/556474911.db2.gz UURBUYNHIRKIPT-XMMPIXPASA-N 1 0 485.581 3.976 50 0 JHAARO COc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@H](C[NH+](C)C)c3ccccc3)cc2)cc1 ZINC000032772444 556490036 /nfs/dbraw/zinc/49/00/36/556490036.db2.gz VJTNTUAIKSSYRZ-HSZRJFAPSA-N 1 0 453.564 3.529 50 0 JHAARO Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NCCC[NH+]4C[C@H](C)O[C@@H](C)C4)cc3)ccc12 ZINC000032899223 556526663 /nfs/dbraw/zinc/52/66/63/556526663.db2.gz JTOAGNPNMJDDGO-PMACEKPBSA-N 1 0 464.562 3.910 50 0 JHAARO COc1ccc([C@H](CNC(=O)[C@]23CCC(=O)N2c2ccccc2S3)[NH+]2CCCCC2)cc1 ZINC000032902362 556529401 /nfs/dbraw/zinc/52/94/01/556529401.db2.gz AJTJVAKBYYWZFN-SQJMNOBHSA-N 1 0 451.592 3.967 50 0 JHAARO Cc1cc2nc(C(F)(F)F)c(=O)n([C@H](C)C(=O)NCCC[NH+]3CCCCCC3)c2cc1C ZINC000032945085 556559571 /nfs/dbraw/zinc/55/95/71/556559571.db2.gz GJYAHWIGNQVDTR-QGZVFWFLSA-N 1 0 452.521 3.975 50 0 JHAARO COc1cc(OC)c(NC(=O)N2CCN(c3cc(N4CCCCC4)[nH+]c(C)n3)CC2)cc1Cl ZINC000033326830 569623892 /nfs/dbraw/zinc/62/38/92/569623892.db2.gz YDNTZYZIFSRRPV-UHFFFAOYSA-N 1 0 474.993 3.800 50 0 JHAARO Cc1cc(Cl)ccc1NC(=O)c1cnn2c1n(C)c1c(c2=O)C[N@@H+](Cc2ccccc2)CC1 ZINC000064836068 569636838 /nfs/dbraw/zinc/63/68/38/569636838.db2.gz OIVWZQUZBFTJJB-UHFFFAOYSA-N 1 0 461.953 3.805 50 0 JHAARO CC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccccc2Cl)cc1 ZINC000065074725 569657289 /nfs/dbraw/zinc/65/72/89/569657289.db2.gz HWSXPRQTWUCRET-UHFFFAOYSA-N 1 0 489.085 3.952 50 0 biogenic JHAARO COc1c(C)cc(-c2ccc3nc(C(=O)N4CCN(CC[NH+]5CCCCC5)CC4)cn3c2)cc1C ZINC000034831189 569664037 /nfs/dbraw/zinc/66/40/37/569664037.db2.gz LESYGXBNAJHDCE-UHFFFAOYSA-N 1 0 475.637 3.870 50 0 JHAARO COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)Cc1cccs1 ZINC000034834544 569664825 /nfs/dbraw/zinc/66/48/25/569664825.db2.gz RQAFZQCBBYXCCG-UHFFFAOYSA-N 1 0 499.656 3.741 50 0 JHAARO CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)[N@@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)ccc21 ZINC000034894764 569669411 /nfs/dbraw/zinc/66/94/11/569669411.db2.gz BVIWZKHWNYMUSK-UXHICEINSA-N 1 0 462.594 3.712 50 0 JHAARO CCCN1C(=O)c2ccccc2[C@H](C(=O)NCC[C@@H]2CCC[N@@H+]2C)[C@H]1c1ccc2c(c1)OCO2 ZINC000034927949 569673365 /nfs/dbraw/zinc/67/33/65/569673365.db2.gz SPEXKTBBZDCMAL-PNTFMKQHSA-N 1 0 463.578 3.707 50 0 JHAARO C[NH+]1CCN(Cc2ccccc2CNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)CC1 ZINC000065614789 569676234 /nfs/dbraw/zinc/67/62/34/569676234.db2.gz YESOVLCCPUXNQC-QHCPKHFHSA-N 1 0 489.447 3.662 50 0 JHAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000065614872 569676351 /nfs/dbraw/zinc/67/63/51/569676351.db2.gz WFCJQSSUIYJBTL-FGZHOGPDSA-N 1 0 455.986 3.907 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000067286968 569684316 /nfs/dbraw/zinc/68/43/16/569684316.db2.gz KOYBCBBXWLWGPQ-HSZRJFAPSA-N 1 0 472.655 3.530 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3c2cccc3C)cc1 ZINC000035375651 569684538 /nfs/dbraw/zinc/68/45/38/569684538.db2.gz OZXUELISYIIBOP-ZASNTINBSA-N 1 0 490.563 3.952 50 0 JHAARO CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCC1([NH+](C)C)CCCCC1 ZINC000089267762 569718028 /nfs/dbraw/zinc/71/80/28/569718028.db2.gz BEEMBCBPBPGVKS-UHFFFAOYSA-N 1 0 463.578 3.876 50 0 JHAARO COCCCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000035907817 569723473 /nfs/dbraw/zinc/72/34/73/569723473.db2.gz ZVOBCXGXGRHSIF-FYYLOGMGSA-N 1 0 461.528 3.721 50 0 JHAARO COCC[NH+]1CCN(c2nc3nn(-c4ccccc4Cl)c(N)c3c(-c3ccc(F)cc3)n2)CC1 ZINC000035929996 569731428 /nfs/dbraw/zinc/73/14/28/569731428.db2.gz RHORJDOLKGCWKV-UHFFFAOYSA-N 1 0 481.963 3.626 50 0 JHAARO CC[NH+]1CCC(N(C(=O)/C=C\c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C2CC2)CC1 ZINC000096133879 569736338 /nfs/dbraw/zinc/73/63/38/569736338.db2.gz IUAVGUUOWNWBGF-ZROIWOOFSA-N 1 0 459.656 3.740 50 0 JHAARO COc1cc2c(cc1OC)C[N@H+](CCC(=O)Nc1ccc(-n3cnc4ccccc43)nc1)CC2 ZINC000096223130 569739857 /nfs/dbraw/zinc/73/98/57/569739857.db2.gz MWUGKRJGEGMIOX-UHFFFAOYSA-N 1 0 457.534 3.825 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](CC)CC2)N(C)C(=O)N[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000035991588 569744541 /nfs/dbraw/zinc/74/45/41/569744541.db2.gz MRGPTLJZGCOIOG-VWLOTQADSA-N 1 0 478.593 3.630 50 0 JHAARO COc1cccc([C@H]2CC(c3cccc(Br)c3)=NN2C(=O)CCN2CC[NH+](C)CC2)c1 ZINC000097165247 569744820 /nfs/dbraw/zinc/74/48/20/569744820.db2.gz UBTUOBSLKLLIDT-HSZRJFAPSA-N 1 0 485.426 3.773 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036256903 569758764 /nfs/dbraw/zinc/75/87/64/569758764.db2.gz BKIXRZUYWAJKFU-PXDATVDWSA-N 1 0 472.649 3.523 50 0 JHAARO CC[NH+]1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@H]2c2ccc(OC)cc2OC)CC1 ZINC000036344454 569767051 /nfs/dbraw/zinc/76/70/51/569767051.db2.gz SDWDGVVMEHMJCP-VWLOTQADSA-N 1 0 464.610 3.636 50 0 JHAARO COc1cccc(C(=O)N(Cc2cccc(F)c2)c2ccc(CC(=O)NCC[NH+](C)C)cc2)c1 ZINC000037279326 569782436 /nfs/dbraw/zinc/78/24/36/569782436.db2.gz FUDPIOREKFZLMV-UHFFFAOYSA-N 1 0 463.553 3.902 50 0 JHAARO O=C(NC1CCN(c2ccccc2C(=O)NCC[NH+]2CCCC2)CC1)c1ccc(C(F)(F)F)cc1 ZINC000037524076 569793018 /nfs/dbraw/zinc/79/30/18/569793018.db2.gz MLWXDCTWVHCGND-UHFFFAOYSA-N 1 0 488.554 3.930 50 0 JHAARO O=C(CCN1CC[NH+](CCOc2ccccc2)CC1)Nc1ccccc1C(=O)c1ccccc1 ZINC000040025015 569814300 /nfs/dbraw/zinc/81/43/00/569814300.db2.gz WCQXQNYPNOBNCS-UHFFFAOYSA-N 1 0 457.574 3.943 50 0 JHAARO Cc1ccc(NC(=O)C[N@@H+]2CCC[C@@H](c3cc4ccccc4[nH]3)C2)cc1S(=O)(=O)N(C)C ZINC000040135396 569817435 /nfs/dbraw/zinc/81/74/35/569817435.db2.gz RXZAXHCDYAUQDV-LJQANCHMSA-N 1 0 454.596 3.545 50 0 JHAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[C@@H]3CCC[N@@H+]3C)N2[C@H]1c1cccc(OC)c1 ZINC000102763837 569822632 /nfs/dbraw/zinc/82/26/32/569822632.db2.gz GITPXSCZDNKMFI-CYFREDJKSA-N 1 0 498.649 3.824 50 0 JHAARO CCC1=C(C(=O)OC)[C@H](c2cccc(F)c2)N2C(CC(=O)NCC[NH+]3CCCCC3)=CSC2=N1 ZINC000102937036 569829322 /nfs/dbraw/zinc/82/93/22/569829322.db2.gz BXZZJMLQZBBNKL-QHCPKHFHSA-N 1 0 486.613 3.956 50 0 JHAARO COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)N[C@H](Cc3ccccc3)C1=O)CC2 ZINC000103453354 569835137 /nfs/dbraw/zinc/83/51/37/569835137.db2.gz ZNYUEEITDACMDS-ZEQKJWHPSA-N 1 0 471.557 3.772 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000104200768 569842958 /nfs/dbraw/zinc/84/29/58/569842958.db2.gz VWDIUYYTYKKCMI-FTJBHMTQSA-N 1 0 479.621 3.779 50 0 JHAARO O=C(NCC1CC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@H]12 ZINC000104915737 569846915 /nfs/dbraw/zinc/84/69/15/569846915.db2.gz QKPRARAMHIBNDS-ISKFKSNPSA-N 1 0 473.539 3.974 50 0 JHAARO CC(C)(C)OC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000104983802 569848351 /nfs/dbraw/zinc/84/83/51/569848351.db2.gz FGCUDRVXLXAHGF-LEWJYISDSA-N 1 0 458.530 3.726 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000105000595 569849026 /nfs/dbraw/zinc/84/90/26/569849026.db2.gz REFUMEYOVRLNOT-OFVILXPXSA-N 1 0 472.649 3.523 50 0 JHAARO CC(C)NC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12 ZINC000169677259 569868558 /nfs/dbraw/zinc/86/85/58/569868558.db2.gz NAYZNTXGXVJWJY-GGAORHGYSA-N 1 0 461.528 3.972 50 0 JHAARO C[NH+](C)CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(Cl)cc3)C[C@@H]12 ZINC000169677569 569868711 /nfs/dbraw/zinc/86/87/11/569868711.db2.gz FAZYVXFRZAFAGI-IRLDBZIGSA-N 1 0 480.962 3.904 50 0 JHAARO COCCCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169678935 569869405 /nfs/dbraw/zinc/86/94/05/569869405.db2.gz ZVOBCXGXGRHSIF-GGAORHGYSA-N 1 0 461.528 3.721 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@H]2CCC[N@@H+]3CCCC[C@@H]23)C12CCCC2 ZINC000170613716 569872892 /nfs/dbraw/zinc/87/28/92/569872892.db2.gz ODHLAEZTVHTILR-FGCOXFRFSA-N 1 0 453.627 3.566 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1 ZINC000230076174 570044427 /nfs/dbraw/zinc/04/44/27/570044427.db2.gz AQRRKROYVNHXAM-PKTZIBPZSA-N 1 0 457.640 3.913 50 0 JHAARO Cc1ccc(C(=O)N2CCN([C@@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)cc1 ZINC000230105691 570044861 /nfs/dbraw/zinc/04/48/61/570044861.db2.gz WEODNKSSRYCEDO-ZEQKJWHPSA-N 1 0 468.686 3.692 50 0 JHAARO CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F ZINC000245330119 570066514 /nfs/dbraw/zinc/06/65/14/570066514.db2.gz XDZKSLVFGKUZPL-DENIHFKCSA-N 1 0 478.630 3.892 50 0 JHAARO CC(C)OC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)CC1CC1 ZINC000245330318 570066824 /nfs/dbraw/zinc/06/68/24/570066824.db2.gz XPQDTYLTAXJNPG-ZJSXRUAMSA-N 1 0 490.641 3.890 50 0 JHAARO O[C@H](Cc1ccccc1)C[N@@H+](Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@H]1CCCO1 ZINC000247747073 570069167 /nfs/dbraw/zinc/06/91/67/570069167.db2.gz SCIPOAUJWXGNCN-JWQCQUIFSA-N 1 0 495.595 3.902 50 0 JHAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C/C=C\c3ccccc3)C2=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000247961919 570071753 /nfs/dbraw/zinc/07/17/53/570071753.db2.gz OURVWVSOGZDWRJ-VQSRXWQGSA-N 1 0 477.564 3.735 50 0 JHAARO CC(C)C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)[C@H]2C(=O)N(C)C(=O)[C@@H]12 ZINC000248069811 570073369 /nfs/dbraw/zinc/07/33/69/570073369.db2.gz XBNNTUGQOATRFW-MGPQRACWSA-N 1 0 486.399 3.984 50 0 JHAARO CN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21 ZINC000253412203 570097787 /nfs/dbraw/zinc/09/77/87/570097787.db2.gz QERPGEQSBGGWBZ-RQADYFSKSA-N 1 0 472.589 3.524 50 0 biogenic JHAARO CCS(=O)(=O)Nc1cccc(N2CCC([NH2+]C[C@@H](c3ccc(F)cc3)N3CCCC3)CC2)c1 ZINC000299774832 570176082 /nfs/dbraw/zinc/17/60/82/570176082.db2.gz IBWNJFGMRTUGLF-VWLOTQADSA-N 1 0 474.646 3.983 50 0 JHAARO COC(=O)CC[C@H]1C[N@H+](Cc2cccc(OC)c2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 ZINC000299800152 570177482 /nfs/dbraw/zinc/17/74/82/570177482.db2.gz SWQXVTUAISZGPS-UKILVPOCSA-N 1 0 481.637 3.670 50 0 JHAARO COc1ccc([C@@H](CNC(=O)COc2ccc(F)cc2Br)[NH+]2CCCC2)cc1 ZINC000003459068 194330268 /nfs/dbraw/zinc/33/02/68/194330268.db2.gz DICBCOLAMXQRGX-LJQANCHMSA-N 1 0 451.336 3.929 50 0 JHAARO CC[NH+](CC)CCNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003665920 194356559 /nfs/dbraw/zinc/35/65/59/194356559.db2.gz IVQKGVMUDHIUNO-OAQYLSRUSA-N 1 0 451.354 3.649 50 0 JHAARO Cc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCCC[NH+]2CCCCCC2)cc1C ZINC000003670336 194358084 /nfs/dbraw/zinc/35/80/84/194358084.db2.gz GFRSESNGXPILQB-SANMLTNESA-N 1 0 450.583 3.883 50 0 JHAARO COc1cc(NC(=O)c2cnn(-c3ccc(C)cc3)c2C2CC[NH2+]CC2)cc(OC)c1OC ZINC000009728063 194925420 /nfs/dbraw/zinc/92/54/20/194925420.db2.gz MTZMSHLGPZEAPE-UHFFFAOYSA-N 1 0 450.539 3.926 50 0 JHAARO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)COc2ccc(Cl)c(C)c2)c1 ZINC000009908027 195018963 /nfs/dbraw/zinc/01/89/63/195018963.db2.gz BQYAKTFNZMYENV-UHFFFAOYSA-N 1 0 459.974 3.985 50 0 JHAARO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccccc3C[NH+](C)C)cc2)cc1 ZINC000009917434 195023088 /nfs/dbraw/zinc/02/30/88/195023088.db2.gz GDYPONWPODSXMT-UHFFFAOYSA-N 1 0 467.591 3.878 50 0 JHAARO COc1ccc(C[N@@H+]2CCCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc43)CC2)cc1 ZINC000012763258 195112253 /nfs/dbraw/zinc/11/22/53/195112253.db2.gz RQCJZHMZPYJTPA-UHFFFAOYSA-N 1 0 468.557 3.742 50 0 JHAARO CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000012766942 195114245 /nfs/dbraw/zinc/11/42/45/195114245.db2.gz QLBIFXVPFKDBHC-QHCPKHFHSA-N 1 0 451.615 3.524 50 0 JHAARO COc1ccc([C@H](CNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)[NH+](C)C)cc1 ZINC000012781633 195124729 /nfs/dbraw/zinc/12/47/29/195124729.db2.gz XWZKQFMXAJTWPE-FQEVSTJZSA-N 1 0 450.505 3.745 50 0 JHAARO COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)[NH+](C)C)c1 ZINC000012787210 195129039 /nfs/dbraw/zinc/12/90/39/195129039.db2.gz SXIRQCGYAAZICN-AREMUKBSSA-N 1 0 493.629 3.869 50 0 JHAARO CC[NH+](CC)CCOc1ccc(NC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1 ZINC000012792768 195133136 /nfs/dbraw/zinc/13/31/36/195133136.db2.gz NUMPJNQWHPERIT-DEOSSOPVSA-N 1 0 471.598 3.818 50 0 JHAARO COc1cccc([C@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)[NH+]2CCCC2)c1 ZINC000012807366 195142245 /nfs/dbraw/zinc/14/22/45/195142245.db2.gz NLASDQBZSFCURN-GOTSBHOMSA-N 1 0 494.057 3.605 50 0 JHAARO COc1ccc(Br)cc1/C=C/C(=O)NCC(=O)N1CCC([N@H+](C)C2CCCCC2)CC1 ZINC000020676779 195201422 /nfs/dbraw/zinc/20/14/22/195201422.db2.gz AVKLFVAZGUJPIV-DHZHZOJOSA-N 1 0 492.458 3.843 50 0 JHAARO O=C(C[C@H](C(=O)N1CCc2ccccc21)n1ccnc1)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020682591 195204449 /nfs/dbraw/zinc/20/44/49/195204449.db2.gz XSJMRPOQFYSSQN-MUUNZHRXSA-N 1 0 499.659 3.865 50 0 JHAARO COc1ccc(CN2C[C@@H](C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)CC2=O)cc1 ZINC000020724489 195206978 /nfs/dbraw/zinc/20/69/78/195206978.db2.gz ORLSMKQOUXYCIU-VWLOTQADSA-N 1 0 463.622 3.505 50 0 JHAARO COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCCC[NH+]1CCCCC1)C2 ZINC000020944310 195256274 /nfs/dbraw/zinc/25/62/74/195256274.db2.gz KNNRCPJQVBTIHZ-UHFFFAOYSA-N 1 0 452.555 3.502 50 0 JHAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000058355738 195378142 /nfs/dbraw/zinc/37/81/42/195378142.db2.gz LNNMCMNLFSNRRC-UXHICEINSA-N 1 0 459.974 3.890 50 0 JHAARO CCn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCC[N@H+](C)Cc4ccccc4)C3)ccc21 ZINC000021938085 195337853 /nfs/dbraw/zinc/33/78/53/195337853.db2.gz NBDFPIPAZZHZKS-XMMPIXPASA-N 1 0 496.677 3.700 50 0 JHAARO CC[NH+](CC)CCOc1ccccc1NC(=O)NC[C@@H](O)COc1cccc(C(F)(F)F)c1 ZINC000058293205 195376141 /nfs/dbraw/zinc/37/61/41/195376141.db2.gz FIEJEXLNXHYFCH-GOSISDBHSA-N 1 0 469.504 3.987 50 0 JHAARO CC(C)(C)OC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000036146506 518878429 /nfs/dbraw/zinc/87/84/29/518878429.db2.gz FGCUDRVXLXAHGF-RTWAWAEBSA-N 1 0 458.530 3.726 50 0 JHAARO CC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033034270 519441710 /nfs/dbraw/zinc/44/17/10/519441710.db2.gz NOBOOWWWJDBTOK-UHFFFAOYSA-N 1 0 484.666 3.768 50 0 JHAARO CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)N2CCC([NH+]3CCCCC3)CC2)CC1 ZINC000021650403 519701886 /nfs/dbraw/zinc/70/18/86/519701886.db2.gz XCRXWICILSNQSQ-UHFFFAOYSA-N 1 0 492.668 3.832 50 0 JHAARO CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](C[C@@H](C)Cc1ccc3c(c1)OCO3)CC2 ZINC000014743679 519719291 /nfs/dbraw/zinc/71/92/91/519719291.db2.gz ZYLYJWUCGTVVPO-NRFANRHFSA-N 1 0 492.620 3.944 50 0 JHAARO CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1ccc3c(c1)OCO3)CC2 ZINC000014754261 519719371 /nfs/dbraw/zinc/71/93/71/519719371.db2.gz DKNNBKBTGBTAQJ-UHFFFAOYSA-N 1 0 475.589 3.838 50 0 JHAARO CC(=O)Nc1ccc2nc(N3CCC(C(=O)NCC[NH+]4CCC(C)CC4)CC3)cc(C)c2c1 ZINC000021704286 519735030 /nfs/dbraw/zinc/73/50/30/519735030.db2.gz MRZUNGXPKBFILQ-UHFFFAOYSA-N 1 0 451.615 3.566 50 0 JHAARO CC(C)[C@H]([NH2+]CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCCCO2 ZINC000014237898 519820649 /nfs/dbraw/zinc/82/06/49/519820649.db2.gz CXWCIJYKXONNGX-VWLOTQADSA-N 1 0 487.622 3.558 50 0 JHAARO CCC[NH+]1CCN(CCCNC(=O)[C@@H]2CCCN(c3nc4c(cc(C)cc4C)s3)C2)CC1 ZINC000020383920 519858099 /nfs/dbraw/zinc/85/80/99/519858099.db2.gz OUWRPEMAFFPIFW-OAQYLSRUSA-N 1 0 457.688 3.663 50 0 JHAARO CC[NH+](CC)CCN1C(=O)c2ccc(-c3ccco3)n2C[C@@]1(C)C(=O)NC1CCC(C)CC1 ZINC000021863568 520663617 /nfs/dbraw/zinc/66/36/17/520663617.db2.gz HWRJNGOJIZFMCF-SALGDXJJSA-N 1 0 454.615 3.999 50 0 JHAARO CCN(Cc1ccccc1)C(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1N1CC[NH2+]CC1 ZINC000033121016 521369308 /nfs/dbraw/zinc/36/93/08/521369308.db2.gz KIUKKKSFKAITPH-UHFFFAOYSA-N 1 0 478.618 3.559 50 0 JHAARO CCOC(=O)c1c(C)oc2nc(C)nc(NCCC[NH+]3CCN(c4ccccc4OC)CC3)c21 ZINC000008597037 521401240 /nfs/dbraw/zinc/40/12/40/521401240.db2.gz WSQDGCUXFZMCDB-UHFFFAOYSA-N 1 0 467.570 3.649 50 0 JHAARO CCCn1cc(C[NH+]2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c(C)n1 ZINC000012441029 521651301 /nfs/dbraw/zinc/65/13/01/521651301.db2.gz AYVQGPIQABUZGI-UHFFFAOYSA-N 1 0 450.543 3.616 50 0 JHAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1c2oc(C(=O)N3CCCCC3)c(C)c2cc(C)c1C ZINC000065010679 521659013 /nfs/dbraw/zinc/65/90/13/521659013.db2.gz GEQAQTZFGJXICR-IBGZPJMESA-N 1 0 461.628 3.747 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2ccc(NC(=O)N3CCSc4nc(C)cc(C)c43)cc2)CC1 ZINC000021880352 521680977 /nfs/dbraw/zinc/68/09/77/521680977.db2.gz LHQGCHCJEXPZLA-UHFFFAOYSA-N 1 0 496.681 3.600 50 0 JHAARO COC(=O)c1cc(CNC(=O)[C@@H]2CCCC[N@@H+]2C)cc(NC(=O)/C=C/c2ccccc2Cl)c1 ZINC000014954766 521851475 /nfs/dbraw/zinc/85/14/75/521851475.db2.gz VHNKUJRBONPQOA-NEQMZLFVSA-N 1 0 469.969 3.879 50 0 JHAARO CC[C@@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121232 522214377 /nfs/dbraw/zinc/21/43/77/522214377.db2.gz MCSIFCPFBMUCEI-GOSISDBHSA-N 1 0 472.655 3.723 50 0 JHAARO COc1cc(CN2CC[N@H+](Cc3c(OC)ccc4ccccc43)C[C@@H]2CCO)cc(OC)c1 ZINC000020453049 522383492 /nfs/dbraw/zinc/38/34/92/522383492.db2.gz RHMXUWVKIMHISP-QFIPXVFZSA-N 1 0 450.579 3.934 50 0 JHAARO C[N@H+](CCNC(=O)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)cc1)C1CCCCC1 ZINC000035459266 522861484 /nfs/dbraw/zinc/86/14/84/522861484.db2.gz OXIQYWGVPXUCDD-AREMUKBSSA-N 1 0 488.632 3.832 50 0 JHAARO COc1ccc(-c2cnn3c2nc(C)cc3C)cc1S(=O)(=O)NCCC[NH+]1CCCCCC1 ZINC000033171438 523155001 /nfs/dbraw/zinc/15/50/01/523155001.db2.gz YAEIUEKXYKZLEQ-UHFFFAOYSA-N 1 0 471.627 3.566 50 0 JHAARO COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](CC[C@H](C)c1ccc(C)o1)CC2 ZINC000014750988 523290870 /nfs/dbraw/zinc/29/08/70/523290870.db2.gz CSBJLAJZTYHNDY-FQEVSTJZSA-N 1 0 468.598 3.812 50 0 JHAARO COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+]([C@@H](C)CCn1cccn1)CC2 ZINC000014755168 523801000 /nfs/dbraw/zinc/80/10/00/523801000.db2.gz QWJAVAGQGMUNEG-QFIPXVFZSA-N 1 0 489.620 3.760 50 0 JHAARO COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CC[NH+](Cc3cc4ccccc4[nH]3)CC2)C1=O ZINC000014747765 523802280 /nfs/dbraw/zinc/80/22/80/523802280.db2.gz LLWBQGPKRONUGG-UHFFFAOYSA-N 1 0 490.604 3.664 50 0 JHAARO COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1cn(C)c3ccccc13)CC2 ZINC000014752471 523802311 /nfs/dbraw/zinc/80/23/11/523802311.db2.gz HEBWMZFWRAUIPQ-UHFFFAOYSA-N 1 0 474.605 3.666 50 0 JHAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 ZINC000004057825 523926602 /nfs/dbraw/zinc/92/66/02/523926602.db2.gz YRCLNXAIBPJRBO-UHFFFAOYSA-N 1 0 491.057 3.909 50 0 JHAARO C[NH+](C)CCCNC(=O)c1cc(NC(=O)c2ccccc2Br)ccc1N1CCCC1 ZINC000035362165 524056882 /nfs/dbraw/zinc/05/68/82/524056882.db2.gz NWGIQKBMSYTYHN-UHFFFAOYSA-N 1 0 473.415 3.983 50 0 JHAARO COc1ccc(F)c(C[NH+]2CCC([C@]3(C)NC(=O)N(Cc4cccc(OC)c4OC)C3=O)CC2)c1 ZINC000014887971 524273759 /nfs/dbraw/zinc/27/37/59/524273759.db2.gz VGWNELRKRGLSDL-SANMLTNESA-N 1 0 485.556 3.574 50 0 JHAARO C[C@@H](CCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)c3ccccc3F)no2)cc1)[NH+]1CCCC1 ZINC000033273578 524495997 /nfs/dbraw/zinc/49/59/97/524495997.db2.gz XNBCUSPZUSIVGA-IBGZPJMESA-N 1 0 493.583 3.795 50 0 JHAARO Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000015972403 524952818 /nfs/dbraw/zinc/95/28/18/524952818.db2.gz FTERLLSORKNUPR-HNFJUSDZSA-N 1 0 494.526 3.783 50 0 JHAARO C[C@@H]1C[C@@H](CC(=O)N2CCC[C@@H]3C[N@H+](Cc4cc5ccccc5s4)CC[C@@H]32)NC(=S)N1 ZINC000014994791 525225760 /nfs/dbraw/zinc/22/57/60/525225760.db2.gz SONVUNATUCGRCE-RBAQFSTRSA-N 1 0 456.681 3.729 50 0 JHAARO Cc1ccc(OCc2nnc(S[C@H](C)C(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)o2)cc1 ZINC000048324039 525452241 /nfs/dbraw/zinc/45/22/41/525452241.db2.gz CCPYQYNKGCODPL-QUCCMNQESA-N 1 0 452.580 3.828 50 0 JHAARO Cc1c(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048240 525585689 /nfs/dbraw/zinc/58/56/89/525585689.db2.gz FFZFMZORTYRLOF-UHFFFAOYSA-N 1 0 485.057 3.676 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCC3)ccc2N2CC[NH2+]CC2)cc1Cl ZINC000033034295 525591305 /nfs/dbraw/zinc/59/13/05/525591305.db2.gz VSEWVQQTQCBMAI-UHFFFAOYSA-N 1 0 477.030 3.531 50 0 JHAARO Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1 ZINC000022781327 525837396 /nfs/dbraw/zinc/83/73/96/525837396.db2.gz DGPCZLDCWKAIQO-UHFFFAOYSA-N 1 0 461.585 3.840 50 0 JHAARO Cc1ccc(C(=O)N(C)CCc2noc(-c3ccc(C(=O)NCC[C@@H](C)[NH+]4CCCC4)cc3)n2)cc1 ZINC000033273555 526059072 /nfs/dbraw/zinc/05/90/72/526059072.db2.gz FWDZNJLNZPSVQJ-OAQYLSRUSA-N 1 0 489.620 3.964 50 0 JHAARO Cc1cc(C(=O)N2CCC[C@H](COc3ccc(C[N@H+](C)CCc4ccccn4)cc3)C2)n(C)n1 ZINC000014969605 526249489 /nfs/dbraw/zinc/24/94/89/526249489.db2.gz DIDXLPZWKYQUDH-QHCPKHFHSA-N 1 0 461.610 3.729 50 0 JHAARO O=C(NCCO)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014749068 526343396 /nfs/dbraw/zinc/34/33/96/526343396.db2.gz NAWIEPXTWNMACH-WXVAWEFUSA-N 1 0 458.602 3.954 50 0 JHAARO O=C(c1cn(C2CC[NH+](Cc3ccc(-c4ccc(Cl)cc4)o3)CC2)nn1)N1CCOCC1 ZINC000012279524 526864528 /nfs/dbraw/zinc/86/45/28/526864528.db2.gz KJRJZNJDHHMJDP-UHFFFAOYSA-N 1 0 455.946 3.501 50 0 JHAARO O=C(c1cnccn1)N1CCOc2ccc(C[NH+]3CCC(OCc4ccccc4)CC3)cc2C1 ZINC000014881875 526884909 /nfs/dbraw/zinc/88/49/09/526884909.db2.gz XWMMFCUWUMXVRP-UHFFFAOYSA-N 1 0 458.562 3.693 50 0 JHAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)N1Cc1ccccc1 ZINC000014539469 527039437 /nfs/dbraw/zinc/03/94/37/527039437.db2.gz PDWUWRFGKHGGLR-UHFFFAOYSA-N 1 0 498.583 3.852 50 0 JHAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3ccccn3)CC2)N1CCc1ccccc1 ZINC000014751409 527039502 /nfs/dbraw/zinc/03/95/02/527039502.db2.gz CMNARZDTXYDKNS-UHFFFAOYSA-N 1 0 455.562 3.518 50 0 JHAARO Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]Cc2ccc(OC(F)(F)F)cc2)C4)cn1 ZINC000014881387 527241175 /nfs/dbraw/zinc/24/11/75/527241175.db2.gz RFBCVIVTAIDULQ-MRXNPFEDSA-N 1 0 489.523 3.786 50 0 JHAARO O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](n2cnnn2)C[N@@H+]1CCCc1ccccc1 ZINC000014885927 527466339 /nfs/dbraw/zinc/46/63/39/527466339.db2.gz RODAUQDDAVDDDQ-FTJBHMTQSA-N 1 0 466.589 3.827 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(c2nc3ncccc3n3cccc23)C1 ZINC000033018892 527530800 /nfs/dbraw/zinc/53/08/00/527530800.db2.gz HMXIZZZCAVCHBG-QFIPXVFZSA-N 1 0 468.605 3.880 50 0 JHAARO Cn1nc(-c2ccccc2)c(C[N@H+](C[C@H](O)CN2CCOCC2)CC2CC2)c1Oc1ccc(F)cc1 ZINC000036307827 527537999 /nfs/dbraw/zinc/53/79/99/527537999.db2.gz RDXUJLAJHQWFAR-XMMPIXPASA-N 1 0 494.611 3.924 50 0 JHAARO Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CC[C@@H]([NH2+]C1CCN(Cc3ccccc3)CC1)C2 ZINC000014753823 527544782 /nfs/dbraw/zinc/54/47/82/527544782.db2.gz ARUDGTWDJIUVPU-XMMPIXPASA-N 1 0 475.612 3.601 50 0 JHAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)[C@@H]1CCCN(c2nccc3sccc32)C1 ZINC000033174395 527660563 /nfs/dbraw/zinc/66/05/63/527660563.db2.gz GKDBEAKQRBRLKS-OAQYLSRUSA-N 1 0 469.699 3.969 50 0 JHAARO COc1ccc(CC[N@@H+]2CCC[C@@H](CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC ZINC000003780122 554470890 /nfs/dbraw/zinc/47/08/90/554470890.db2.gz OBUFMJDDZTXJPY-OAQYLSRUSA-N 1 0 482.621 3.603 50 0 in-man JHAARO CCOC(=O)N1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc(-c4ccc(Cl)cc4)oc3C)C2)CC1 ZINC000006577587 554553258 /nfs/dbraw/zinc/55/32/58/554553258.db2.gz WUABRUKHYQRENK-LJQANCHMSA-N 1 0 474.989 3.816 50 0 JHAARO COc1cc(C[NH2+]CCSc2nnnn2C)cc(Br)c1OCc1ccccc1F ZINC000008437909 554588805 /nfs/dbraw/zinc/58/88/05/554588805.db2.gz WVFNMCPEUXZZRJ-UHFFFAOYSA-N 1 0 482.379 3.581 50 0 JHAARO CCOc1ccccc1C[NH+]1CCC(CNC(=O)CN2c3cc(C)ccc3O[C@@H](CC)C2=O)CC1 ZINC000008812222 554693552 /nfs/dbraw/zinc/69/35/52/554693552.db2.gz IEEDOLRUEBRIFC-DEOSSOPVSA-N 1 0 479.621 3.926 50 0 JHAARO Cc1ccc2c(c1)N(CCCC(=O)NCCC[NH+]1CCC(Cc3ccccc3)CC1)C(=O)CO2 ZINC000008912065 554801644 /nfs/dbraw/zinc/80/16/44/554801644.db2.gz PBACZPNAGRVLPN-UHFFFAOYSA-N 1 0 463.622 3.962 50 0 JHAARO Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)CC2)s1 ZINC000008912654 554803236 /nfs/dbraw/zinc/80/32/36/554803236.db2.gz DLKNKAXHOMCMJH-ROUUACIJSA-N 1 0 458.676 3.646 50 0 JHAARO C[N@H+](CCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)C1CCCCC1 ZINC000008933407 554827559 /nfs/dbraw/zinc/82/75/59/554827559.db2.gz IUWNORPUFFMNIS-UHFFFAOYSA-N 1 0 489.595 3.919 50 0 JHAARO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CC[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000009011916 554864477 /nfs/dbraw/zinc/86/44/77/554864477.db2.gz GRZFBJCEJFMFGD-UHFFFAOYSA-N 1 0 470.957 3.767 50 0 JHAARO Cc1ccc(-c2cn3nc(N4CCC[C@H](C(=O)NCCC[NH+]5CCCCC5)C4)sc3n2)cc1 ZINC000009117527 554907029 /nfs/dbraw/zinc/90/70/29/554907029.db2.gz IZDNBIXSXHGFLV-NRFANRHFSA-N 1 0 466.655 3.975 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1ccccc1 ZINC000009144693 554936285 /nfs/dbraw/zinc/93/62/85/554936285.db2.gz VMWIVCRGZZMZFG-IBGZPJMESA-N 1 0 484.449 3.813 50 0 JHAARO C[NH+](C)CCCN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1nc2c(cccc2F)s1 ZINC000009151911 554939258 /nfs/dbraw/zinc/93/92/58/554939258.db2.gz SNRRAHLRVNCSNT-UHFFFAOYSA-N 1 0 454.527 3.687 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)cc2)CC1 ZINC000009157410 554947038 /nfs/dbraw/zinc/94/70/38/554947038.db2.gz ZTEONAQDZKYLQW-FQEVSTJZSA-N 1 0 470.639 3.644 50 0 JHAARO COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(C1CC[NH+](Cc2ccccc2)CC1)C3 ZINC000009183812 554956242 /nfs/dbraw/zinc/95/62/42/554956242.db2.gz ZMVOGLXRIHFWJA-UHFFFAOYSA-N 1 0 476.573 3.942 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000009276365 555048240 /nfs/dbraw/zinc/04/82/40/555048240.db2.gz XDAXAQYXRJJIMM-QFIPXVFZSA-N 1 0 474.671 3.587 50 0 JHAARO Cc1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1S(=O)(=O)NCc1ccccc1 ZINC000009377267 555138651 /nfs/dbraw/zinc/13/86/51/555138651.db2.gz ZIXLDURZQWKPBA-QFIPXVFZSA-N 1 0 467.591 3.633 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1 ZINC000009432642 555202065 /nfs/dbraw/zinc/20/20/65/555202065.db2.gz AQRRKROYVNHXAM-DHIUTWEWSA-N 1 0 457.640 3.913 50 0 JHAARO Cc1cccc2sc(N(CCC[NH+](C)C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc21 ZINC000009505506 555289984 /nfs/dbraw/zinc/28/99/84/555289984.db2.gz MAQBCHPLYWPAKU-KRWDZBQOSA-N 1 0 492.692 3.804 50 0 JHAARO Cc1ccc(N(CCC(=O)Nc2ccccc2N2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000009670672 555388038 /nfs/dbraw/zinc/38/80/38/555388038.db2.gz NYVMGPREEKALFO-UHFFFAOYSA-N 1 0 492.645 3.971 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1cc2c(s1)c1ccccc1[nH]c2=O ZINC000009681683 555409431 /nfs/dbraw/zinc/40/94/31/555409431.db2.gz ZZZWVFIFXSZCKC-UHFFFAOYSA-N 1 0 464.566 3.824 50 0 JHAARO CCCn1c(C[NH2+]C23CC4CC(CC(C4)C2)C3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009729949 555464806 /nfs/dbraw/zinc/46/48/06/555464806.db2.gz XIQOQUBUYFENTQ-UHFFFAOYSA-N 1 0 472.655 3.526 50 0 JHAARO CC[NH+](CC)CCn1c2c(c(SCC(=O)Nc3cccc4ccccc43)nc1=O)CCC2 ZINC000009745646 555477276 /nfs/dbraw/zinc/47/72/76/555477276.db2.gz CDQJCQVXZNYEBV-UHFFFAOYSA-N 1 0 450.608 3.958 50 0 JHAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000009764418 555490330 /nfs/dbraw/zinc/49/03/30/555490330.db2.gz SSPPBUXYFMPOCV-HXUWFJFHSA-N 1 0 474.399 3.848 50 0 JHAARO CC1CC[NH+]([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)CC1 ZINC000009789879 555508750 /nfs/dbraw/zinc/50/87/50/555508750.db2.gz KJECMDWNAQGSFJ-NRFANRHFSA-N 1 0 461.653 3.736 50 0 JHAARO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000009819834 555523313 /nfs/dbraw/zinc/52/33/13/555523313.db2.gz GXVJMRPMPHQGEE-UHFFFAOYSA-N 1 0 455.624 3.695 50 0 JHAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)[NH2+][C@]23C(=O)Nc2ccc(Cl)cc23)c1 ZINC000013591702 555526198 /nfs/dbraw/zinc/52/61/98/555526198.db2.gz MTHZTQXGMPMNMC-KNUWZQJKSA-N 1 0 475.998 3.875 50 0 JHAARO CCc1nn([C@@H](CC)C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)c(=O)c2cc3oc(C)cc3n21 ZINC000009848454 555550445 /nfs/dbraw/zinc/55/04/45/555550445.db2.gz QMRAUJUZQQBMDH-SCTDSRPQSA-N 1 0 455.603 3.548 50 0 JHAARO COC(=O)c1ccc(CN2CC[C@@H](N3CC[NH+]([C@H]4CCc5ccccc5C4)CC3)CCC2=O)cc1 ZINC000019938886 555557189 /nfs/dbraw/zinc/55/71/89/555557189.db2.gz TVZFFLROFCOLCE-SVBPBHIXSA-N 1 0 475.633 3.529 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c1 ZINC000009992036 555587461 /nfs/dbraw/zinc/58/74/61/555587461.db2.gz DURDAKLHTUOXBY-UHFFFAOYSA-N 1 0 464.031 3.896 50 0 JHAARO COc1cc(C[NH2+]CCSc2nnnn2C)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000013945999 555657843 /nfs/dbraw/zinc/65/78/43/555657843.db2.gz ZTYREVDYYKMVPN-UHFFFAOYSA-N 1 0 454.383 3.986 50 0 JHAARO COc1cc(C[NH2+]CCSc2nnnn2C)ccc1OCc1c(Cl)cccc1Cl ZINC000013945998 555657904 /nfs/dbraw/zinc/65/79/04/555657904.db2.gz UXGKYPGQMHIKEC-UHFFFAOYSA-N 1 0 454.383 3.986 50 0 JHAARO CCOc1cccc2cc(C(=O)Nc3ccc(C(=O)OCC[NH+](CC)CC)cc3)c(=O)oc21 ZINC000010271995 555665283 /nfs/dbraw/zinc/66/52/83/555665283.db2.gz HJGIZDNGGFYXNR-UHFFFAOYSA-N 1 0 452.507 3.943 50 0 JHAARO O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000014093321 555685849 /nfs/dbraw/zinc/68/58/49/555685849.db2.gz XAKRMQNNFJSIBA-KRWDZBQOSA-N 1 0 450.589 3.577 50 0 JHAARO CCN(C(=O)C[NH2+][C@H](C)c1ccc(-c2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000014138627 555705091 /nfs/dbraw/zinc/70/50/91/555705091.db2.gz QVHRXTAUALSFGE-HXUWFJFHSA-N 1 0 497.599 3.538 50 0 JHAARO Cc1nnc(SCC(=O)N[C@H]2CC3(CC[NH+](C)CC3)Oc3ccccc32)n1Cc1ccccc1 ZINC000014170607 555721813 /nfs/dbraw/zinc/72/18/13/555721813.db2.gz XBFCHXYOVMKARQ-QFIPXVFZSA-N 1 0 477.634 3.831 50 0 JHAARO CCN1c2cc(C(=O)NCCC[NH+]3CCCCCC3)ccc2[S@@](=O)c2ccccc2C1=O ZINC000020242917 555739668 /nfs/dbraw/zinc/73/96/68/555739668.db2.gz ZJAHEVUYCJSWIP-JGCGQSQUSA-N 1 0 453.608 3.829 50 0 JHAARO O=C(CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000020562904 555814447 /nfs/dbraw/zinc/81/44/47/555814447.db2.gz NXGAYCKMHHQDSG-UHFFFAOYSA-N 1 0 494.661 3.597 50 0 JHAARO COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](C[C@@H](C)c1ccccc1)CC2 ZINC000014533129 555821403 /nfs/dbraw/zinc/82/14/03/555821403.db2.gz HLEWTFZJNDGGLV-JOCHJYFZSA-N 1 0 464.610 3.563 50 0 JHAARO CCC(CC)CNc1cc(C(=O)NCC[NH+](C)C)cc(S(=O)(=O)Nc2ccc(OC)cc2)c1 ZINC000014534203 555822865 /nfs/dbraw/zinc/82/28/65/555822865.db2.gz XKKUHCDSLJDAEN-UHFFFAOYSA-N 1 0 476.643 3.636 50 0 JHAARO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](Cc2nc4ccccc4s2)CC3)cc1 ZINC000014534388 555822885 /nfs/dbraw/zinc/82/28/85/555822885.db2.gz SUMPUMWSCFYGCZ-UHFFFAOYSA-N 1 0 464.591 3.776 50 0 JHAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000020572285 555823839 /nfs/dbraw/zinc/82/38/39/555823839.db2.gz BALSSSKUZWURQG-QUIZSENMSA-N 1 0 498.489 3.614 50 0 JHAARO Cc1cc(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CC[NH+]3CCCCC3)C2)no1 ZINC000014536208 555825396 /nfs/dbraw/zinc/82/53/96/555825396.db2.gz BZSRQFRRMMTMGJ-UHFFFAOYSA-N 1 0 464.541 3.635 50 0 JHAARO CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC[NH+]3CCCC3)cnn2-c2ccc(F)cc2)CC1 ZINC000020575564 555830718 /nfs/dbraw/zinc/83/07/18/555830718.db2.gz YWQRKDGPRROQDU-UHFFFAOYSA-N 1 0 485.604 3.952 50 0 JHAARO COc1ccc(C[NH+]2CCC(n3nccc3NC(=O)CC(C)C)CC2)cc1Cn1cccn1 ZINC000011817227 555831288 /nfs/dbraw/zinc/83/12/88/555831288.db2.gz SPNWSQSVJWLVJN-UHFFFAOYSA-N 1 0 450.587 3.958 50 0 JHAARO COC(=O)c1ccc(C[NH+]2CCC([C@H](Cc3ccccc3)N(C)C(=O)Cn3cccn3)CC2)cc1 ZINC000014998949 555843237 /nfs/dbraw/zinc/84/32/37/555843237.db2.gz HSBCOCRWJHTIFC-SANMLTNESA-N 1 0 474.605 3.652 50 0 JHAARO COc1cc2c(cc1C[N@@H+]1CCC[C@@H](n3cc(C(=O)NCCO)nn3)C1)oc(C)c2-c1ccccc1 ZINC000014999007 555843320 /nfs/dbraw/zinc/84/33/20/555843320.db2.gz SYFPYZDHVSCIAB-OAQYLSRUSA-N 1 0 489.576 3.568 50 0 JHAARO CCc1nccn1CCC(=O)N1CCOc2ccc(C[NH+]3CCN(c4ccc(F)cc4)CC3)cc2C1 ZINC000011911563 555859278 /nfs/dbraw/zinc/85/92/78/555859278.db2.gz DTVUDONMDXTPRZ-UHFFFAOYSA-N 1 0 491.611 3.718 50 0 JHAARO CC(C)CC[C@]1(C2CCN(C(=O)c3sccc3Cl)CC2)NC(=O)N(CC[NH+](C)C)C1=O ZINC000011966709 555872155 /nfs/dbraw/zinc/87/21/55/555872155.db2.gz QPZOFEPXKTYOGR-JOCHJYFZSA-N 1 0 469.051 3.542 50 0 JHAARO COc1cc(C[C@H]2CC(C[NH2+]CCc3c[nH]c4ccc(C)cc34)=NO2)c(OC)c2c1OCO2 ZINC000015085831 555875161 /nfs/dbraw/zinc/87/51/61/555875161.db2.gz RPPSDNGAZLERCV-IBGZPJMESA-N 1 0 451.523 3.742 50 0 JHAARO CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH+](Cc1ccc3c(c1)OCCO3)CC2 ZINC000011997949 555880372 /nfs/dbraw/zinc/88/03/72/555880372.db2.gz IZKGJLPKVAUXTC-RPBOFIJWSA-N 1 0 468.619 3.541 50 0 JHAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 ZINC000012023865 555885592 /nfs/dbraw/zinc/88/55/92/555885592.db2.gz OJDJNZNMAZAVJQ-OAQYLSRUSA-N 1 0 456.594 3.910 50 0 JHAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2cc(OC)ccc2CC3)c1C1CC1 ZINC000012027914 555886340 /nfs/dbraw/zinc/88/63/40/555886340.db2.gz LVXDBXMYGFIZKE-HXUWFJFHSA-N 1 0 472.593 3.528 50 0 JHAARO O=C(NCc1nnc2n1CC[N@@H+](CC(c1ccccc1)c1ccccc1)CC2)c1ccccc1 ZINC000012042060 555894430 /nfs/dbraw/zinc/89/44/30/555894430.db2.gz ZBAPKZHGFWJAQJ-UHFFFAOYSA-N 1 0 451.574 3.898 50 0 JHAARO CCOC(=O)N1CCN(C(=O)[C@H]2CC23CC[NH+](Cc2cccc(C(F)(F)F)c2)CC3)CC1 ZINC000012160584 555930624 /nfs/dbraw/zinc/93/06/24/555930624.db2.gz LEBCFJSZULOHGA-LJQANCHMSA-N 1 0 453.505 3.608 50 0 JHAARO Cc1noc2ncnc(N3CCC(C(=O)NCCC[N@H+](Cc4ccccc4)C(C)C)CC3)c12 ZINC000015728870 555969186 /nfs/dbraw/zinc/96/91/86/555969186.db2.gz SEGWJKSMHOJBCL-UHFFFAOYSA-N 1 0 450.587 3.560 50 0 JHAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)c1cnn(-c2cccc(F)c2)c1-n1cccc1 ZINC000015731290 555974514 /nfs/dbraw/zinc/97/45/14/555974514.db2.gz DNGNFIYUUHAYEZ-UHFFFAOYSA-N 1 0 478.616 3.872 50 0 JHAARO Cn1c2ccccc2c2nnc(SCC(=O)N3CC[NH+](C45CC6CC(CC(C6)C4)C5)CC3)nc21 ZINC000012428109 555979576 /nfs/dbraw/zinc/97/95/76/555979576.db2.gz JDGFBFLUFJCDME-UHFFFAOYSA-N 1 0 476.650 3.722 50 0 JHAARO Cc1nc(N2CCC[C@H]([NH2+][C@@H](C)Cc3ccsc3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000012451241 555980864 /nfs/dbraw/zinc/98/08/64/555980864.db2.gz BJDLJLQOEFCTSQ-LPHOPBHVSA-N 1 0 458.653 3.983 50 0 JHAARO O=C(CN1c2ccccc2Sc2ncccc2C1=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000015736031 555983000 /nfs/dbraw/zinc/98/30/00/555983000.db2.gz WJWZPJUFWPQTQG-UHFFFAOYSA-N 1 0 458.587 3.758 50 0 JHAARO Cc1ccccc1[C@H](OC[C@H](O)C[NH+]1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1ccccc1 ZINC000022933890 555986652 /nfs/dbraw/zinc/98/66/52/555986652.db2.gz RQVMTNHOAKTURR-FUFSCUOVSA-N 1 0 498.627 3.516 50 0 JHAARO Cc1nn(-c2ccccc2)c2c1nc(CCC(=O)Nc1cccc(C[NH+]3CCCC3)c1)c(=O)n2C ZINC000015779989 555998686 /nfs/dbraw/zinc/99/86/86/555998686.db2.gz ZTGDBFHXUFBVSS-UHFFFAOYSA-N 1 0 470.577 3.595 50 0 JHAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)CN2CCSc3ccccc32)CC1 ZINC000015785871 556005213 /nfs/dbraw/zinc/00/52/13/556005213.db2.gz KNDQUUQLDWPILS-UHFFFAOYSA-N 1 0 459.059 3.889 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)C1=Cc2cc(Br)ccc2OC1 ZINC000015786383 556005472 /nfs/dbraw/zinc/00/54/72/556005472.db2.gz WAAIIATVQDOBSK-UHFFFAOYSA-N 1 0 456.384 3.553 50 0 JHAARO CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCCC[NH+]2CCCCCC2)CC1 ZINC000015821541 556009901 /nfs/dbraw/zinc/00/99/01/556009901.db2.gz ASQHBMPGXJYTBH-UHFFFAOYSA-N 1 0 480.657 3.738 50 0 JHAARO C[C@@]1(CCc2ccccc2)NC(=O)N(CN2CC[NH+](Cc3cccc4ccccc43)CC2)C1=O ZINC000023257706 556036297 /nfs/dbraw/zinc/03/62/97/556036297.db2.gz YXXVMOXGLZPTNT-NDEPHWFRSA-N 1 0 456.590 3.858 50 0 JHAARO Cc1cc(C)c2c(n1)sc1c2ncn(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c1=O ZINC000012593999 556089132 /nfs/dbraw/zinc/08/91/32/556089132.db2.gz ALBUWYIQNZPRGZ-UHFFFAOYSA-N 1 0 475.618 3.925 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SC[C@H]1C[N@H+](CC(C)C)CCO1)n2CC ZINC000023866368 556094922 /nfs/dbraw/zinc/09/49/22/556094922.db2.gz OVTNGSWOTAHZTP-GOSISDBHSA-N 1 0 468.689 3.536 50 0 JHAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000015990247 556102222 /nfs/dbraw/zinc/10/22/22/556102222.db2.gz VGEHIZAWOWIWDW-QPXQOZNCSA-N 1 0 456.329 3.733 50 0 JHAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001179 556105966 /nfs/dbraw/zinc/10/59/66/556105966.db2.gz WTKCPNVPSAMAJS-QPXQOZNCSA-N 1 0 456.329 3.733 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016010046 556108927 /nfs/dbraw/zinc/10/89/27/556108927.db2.gz YWNYZYIBJDIZLN-WYNJNVBPSA-N 1 0 451.526 3.888 50 0 JHAARO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000016024862 556115698 /nfs/dbraw/zinc/11/56/98/556115698.db2.gz YQDIDOVHOJBEOF-LMMUWCHVSA-N 1 0 476.964 3.583 50 0 JHAARO COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[NH+](C)C)c1 ZINC000012921459 556140175 /nfs/dbraw/zinc/14/01/75/556140175.db2.gz BQZUFCBRJAHXDG-HSZRJFAPSA-N 1 0 471.554 3.668 50 0 JHAARO COc1ccc([C@@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2OC)[NH+]2CCCCC2)cc1 ZINC000012974410 556166120 /nfs/dbraw/zinc/16/61/20/556166120.db2.gz JHURBKLUGOTZCY-BJKOFHAPSA-N 1 0 499.677 3.899 50 0 JHAARO COc1cc(C[NH2+]C[C@@H](c2ccco2)N2CCCCC2)cc(Br)c1OCC(=O)N(C)C ZINC000025355074 556210177 /nfs/dbraw/zinc/21/01/77/556210177.db2.gz JSKDWZHIMOYJPN-IBGZPJMESA-N 1 0 494.430 3.835 50 0 JHAARO COc1ccc([C@H](CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)[NH+](C)C)cc1 ZINC000017913389 556270920 /nfs/dbraw/zinc/27/09/20/556270920.db2.gz COPWKICMUKSVSE-QFIPXVFZSA-N 1 0 488.426 3.729 50 0 JHAARO COc1ccc(C(=O)N[C@H](C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCCC2)C(C)C)cc1 ZINC000013073309 556272678 /nfs/dbraw/zinc/27/26/78/556272678.db2.gz NBYJVXGUHPFYSL-DQEYMECFSA-N 1 0 467.610 3.802 50 0 JHAARO COc1cc2c(cc1OC)CN(C(=O)C[N@H+](Cc1ccc3c(c1)OCO3)C1CCCC1)CC2 ZINC000027236379 556275381 /nfs/dbraw/zinc/27/53/81/556275381.db2.gz BYRQLWKFMBMCSW-UHFFFAOYSA-N 1 0 452.551 3.762 50 0 JHAARO CCOc1cc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)ccc1OCC(=O)Nc1ccccc1 ZINC000018053661 556280756 /nfs/dbraw/zinc/28/07/56/556280756.db2.gz ZZXBAXUHWVEARG-QHCPKHFHSA-N 1 0 456.506 3.949 50 0 JHAARO COc1cccc([C@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)[NH+](C)C)c1 ZINC000027595801 556301012 /nfs/dbraw/zinc/30/10/12/556301012.db2.gz AKEBCHLKCHIYAC-DQEYMECFSA-N 1 0 483.634 3.570 50 0 JHAARO Cc1nn(C)c2[nH]c(=O)c(CCC(=O)N3CCC[N@H+](Cc4ccc(C(F)(F)F)cc4)CC3)c(C)c12 ZINC000031659801 556401193 /nfs/dbraw/zinc/40/11/93/556401193.db2.gz KXBKNYGEGAMTGH-UHFFFAOYSA-N 1 0 489.542 3.564 50 0 JHAARO O=C(NC[C@@H](c1ccccc1Cl)N1CCOCC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000031661940 556401547 /nfs/dbraw/zinc/40/15/47/556401547.db2.gz GQGSWRXSPNVOGK-DEOSSOPVSA-N 1 0 457.018 3.677 50 0 JHAARO CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H]([NH2+]CC1(N3CCCCC3)CCCC1)CC2 ZINC000032582114 556447149 /nfs/dbraw/zinc/44/71/49/556447149.db2.gz WKGIDAYBRJOWGH-QHCPKHFHSA-N 1 0 463.670 3.938 50 0 JHAARO COc1ccc([C@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)[NH+]2CCCCC2)cc1 ZINC000032624541 556454542 /nfs/dbraw/zinc/45/45/42/556454542.db2.gz SCKQBTFABFCVQZ-INIZCTEOSA-N 1 0 456.593 3.738 50 0 JHAARO O=C(CCC(=O)N1CCC(c2ccccc2)=N1)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000032781175 556493719 /nfs/dbraw/zinc/49/37/19/556493719.db2.gz UQPZFHMVFRNQNU-UHFFFAOYSA-N 1 0 452.986 3.837 50 0 JHAARO O=C(NCc1ccccc1C[NH+]1CCCC1)[C@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000032795702 556495030 /nfs/dbraw/zinc/49/50/30/556495030.db2.gz MIXFURMCKJDBGE-IBGZPJMESA-N 1 0 456.384 3.714 50 0 JHAARO CC1CC[NH+]([C@H](CNC(=O)Cn2cnc3c4ccccc4oc3c2=O)c2cccs2)CC1 ZINC000032819253 556503805 /nfs/dbraw/zinc/50/38/05/556503805.db2.gz QDCAFQMYZWGAMQ-GOSISDBHSA-N 1 0 450.564 3.794 50 0 JHAARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000008683620 562951824 /nfs/dbraw/zinc/95/18/24/562951824.db2.gz AGNSEYUEAPLBDT-MBBDBFLNSA-N 1 0 469.626 3.845 50 0 JHAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 ZINC000008705851 562954788 /nfs/dbraw/zinc/95/47/88/562954788.db2.gz BTCPOXPPOKXNLC-OAQYLSRUSA-N 1 0 457.527 3.786 50 0 JHAARO COc1cccc(CN2C(=O)N[C@@](C)(C3CC[NH+](Cc4cc(F)cc(F)c4)CC3)C2=O)c1OC ZINC000011782475 562957596 /nfs/dbraw/zinc/95/75/96/562957596.db2.gz DSKCIUQQKBMUKT-VWLOTQADSA-N 1 0 473.520 3.705 50 0 JHAARO COc1cccc(CN2C(=O)N[C@](C)(C3CC[NH+](Cc4cc(F)cc(F)c4)CC3)C2=O)c1OC ZINC000011782476 562957598 /nfs/dbraw/zinc/95/75/98/562957598.db2.gz DSKCIUQQKBMUKT-RUZDIDTESA-N 1 0 473.520 3.705 50 0 JHAARO COc1ccc(OC)c(CN2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c1 ZINC000055061185 563205997 /nfs/dbraw/zinc/20/59/97/563205997.db2.gz MCRWTXIHRQUHAV-UHFFFAOYSA-N 1 0 489.616 3.977 50 0 JHAARO Cc1c(-c2ccnc(N3CC[NH+](Cc4ccccc4)CC3)n2)cnc2nc(-c3ccccc3)nn21 ZINC000054202043 569589449 /nfs/dbraw/zinc/58/94/49/569589449.db2.gz VLVDQUQTLWKCFB-UHFFFAOYSA-N 1 0 462.561 3.879 50 0 JHAARO COC(=O)[C@H]1CCCC[N@@H+]1C1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 ZINC000055183368 569591249 /nfs/dbraw/zinc/59/12/49/569591249.db2.gz TUZNSBKIQUWFCB-AREMUKBSSA-N 1 0 481.612 3.723 50 0 JHAARO Cc1ccc(C(=O)N2CCC(CC(=O)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)CC2)cc1 ZINC000032974210 569605372 /nfs/dbraw/zinc/60/53/72/569605372.db2.gz FILUEDZLQZVUPU-UHFFFAOYSA-N 1 0 480.628 3.705 50 0 JHAARO O=C(CC1CCN(C(=O)C2CCCCC2)CC1)NCCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000032974396 569605501 /nfs/dbraw/zinc/60/55/01/569605501.db2.gz OCLGWOHHVSIXNJ-UHFFFAOYSA-N 1 0 468.686 3.520 50 0 JHAARO CCCCCn1nc(C(=O)NCCCC[NH+]2CCN(c3ccccc3)CC2)c2ccccc2c1=O ZINC000059580306 569607080 /nfs/dbraw/zinc/60/70/80/569607080.db2.gz JPEIPVMSKJDEMW-UHFFFAOYSA-N 1 0 475.637 3.919 50 0 JHAARO O=C(CSCc1nnc(C(=O)Nc2ccc(F)cc2)s1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000032987166 569609259 /nfs/dbraw/zinc/60/92/59/569609259.db2.gz QRBHEFOQSXUAMH-UHFFFAOYSA-N 1 0 499.637 3.944 50 0 JHAARO Cc1ccc([C@H]([NH2+][C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccs2)cc1 ZINC000062269837 569610475 /nfs/dbraw/zinc/61/04/75/569610475.db2.gz UHHMMTIJDGHBLL-DVECYGJZSA-N 1 0 499.658 3.784 50 0 JHAARO CCOC(=O)c1sc(NC(=O)N2CCC(C[NH+]3C[C@H](C)O[C@@H](C)C3)CC2)c(C(=O)OCC)c1C ZINC000062613787 569613092 /nfs/dbraw/zinc/61/30/92/569613092.db2.gz XBFZVKAPOKCLJP-HOTGVXAUSA-N 1 0 495.642 3.763 50 0 JHAARO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1CNc1ccccc1C[NH+]1CCC(CO)CC1 ZINC000062626357 569613727 /nfs/dbraw/zinc/61/37/27/569613727.db2.gz KPVCBNKMSBODCR-UHFFFAOYSA-N 1 0 499.681 3.513 50 0 JHAARO COc1ccc2c(c1)c(C[NH+]1CCC(C(=O)NCc3ccc(OC)cc3OC)CC1)cn2C ZINC000064669678 569623780 /nfs/dbraw/zinc/62/37/80/569623780.db2.gz ZCLNXMYKJBLYLS-UHFFFAOYSA-N 1 0 451.567 3.733 50 0 JHAARO CCC[NH+]1CCN(CCCN2C(=O)c3cc4oc(C)cc4n3C[C@]2(C)C(=O)NC2CCCCC2)CC1 ZINC000033331904 569624677 /nfs/dbraw/zinc/62/46/77/569624677.db2.gz GVZSGSFRYGEXTA-MUUNZHRXSA-N 1 0 497.684 3.624 50 0 JHAARO C[C@@H](C(=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064776050 569627852 /nfs/dbraw/zinc/62/78/52/569627852.db2.gz NUMRTFIRBNPPFL-NRFANRHFSA-N 1 0 485.632 3.910 50 0 JHAARO C[C@H](C(=O)NCC1CC[NH+](Cc2ccccc2F)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839679 569637407 /nfs/dbraw/zinc/63/74/07/569637407.db2.gz FPCGATUBUBCYHV-GOSISDBHSA-N 1 0 475.568 3.617 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1 ZINC000064873457 569641039 /nfs/dbraw/zinc/64/10/39/569641039.db2.gz AWWHYLPYLCFJHW-HXUWFJFHSA-N 1 0 478.568 3.945 50 0 JHAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2ccc(-n3nc(OCc4cccc(F)c4)ccc3=O)cc2)C1 ZINC000064873468 569641215 /nfs/dbraw/zinc/64/12/15/569641215.db2.gz UMGGAFWBPWCEHT-FQEVSTJZSA-N 1 0 478.568 3.802 50 0 JHAARO CC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2cc(F)cc(F)c2)cc1 ZINC000065074715 569657343 /nfs/dbraw/zinc/65/73/43/569657343.db2.gz DUHAPCFRSMROTB-UHFFFAOYSA-N 1 0 490.620 3.577 50 0 biogenic JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc2n(n1)CCN(Cc1cccc(C(F)(F)F)c1)C2=O ZINC000034811268 569661817 /nfs/dbraw/zinc/66/18/17/569661817.db2.gz CZUOCPRYZHBJHN-KRWDZBQOSA-N 1 0 477.531 3.552 50 0 JHAARO C[N@@H+]1CCC[C@@H]1CCNC(=O)c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1cccc(F)c1 ZINC000034921974 569672749 /nfs/dbraw/zinc/67/27/49/569672749.db2.gz DAVOWPXRMXWFQL-LJQANCHMSA-N 1 0 463.513 3.969 50 0 JHAARO Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CC[NH+](Cc2ccccc2C)CC1 ZINC000065329746 569674908 /nfs/dbraw/zinc/67/49/08/569674908.db2.gz ZXMNIBNUKXQTDM-UHFFFAOYSA-N 1 0 450.583 3.904 50 0 JHAARO Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCCC[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000065329727 569674930 /nfs/dbraw/zinc/67/49/30/569674930.db2.gz QSCNUJZGFUSUEG-UHFFFAOYSA-N 1 0 479.625 3.513 50 0 JHAARO COc1cc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(F)cc2)cc(OC)c1 ZINC000035372957 569683479 /nfs/dbraw/zinc/68/34/79/569683479.db2.gz IVTLWYNUFXSISI-UHFFFAOYSA-N 1 0 470.570 3.838 50 0 JHAARO Cc1ccc(C2=NC3(CC[NH+](C)CC3)N=C2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000035373007 569683513 /nfs/dbraw/zinc/68/35/13/569683513.db2.gz JKGMEHKDBRJJAE-UHFFFAOYSA-N 1 0 450.564 3.719 50 0 JHAARO COc1ccc(OC)c(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccccc2)c1 ZINC000035372913 569683570 /nfs/dbraw/zinc/68/35/70/569683570.db2.gz IPCCAIJITFQWLH-UHFFFAOYSA-N 1 0 452.580 3.699 50 0 JHAARO C[N@H+](CCCNC(=O)CN1c2cc(-c3cccc(Cl)c3)nn2CCC1=O)Cc1ccccc1 ZINC000035374828 569684445 /nfs/dbraw/zinc/68/44/45/569684445.db2.gz VXZLIASDDNOKLA-UHFFFAOYSA-N 1 0 465.985 3.579 50 0 JHAARO O=C(CN1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000035404568 569691577 /nfs/dbraw/zinc/69/15/77/569691577.db2.gz RXWQNWMMNFUXPU-UHFFFAOYSA-N 1 0 451.590 3.577 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)[C@@H]2CCCc3ccccc32)c1 ZINC000069559461 569693292 /nfs/dbraw/zinc/69/32/92/569693292.db2.gz HKYPPWLONHDMGZ-XMMPIXPASA-N 1 0 498.693 3.918 50 0 JHAARO c1cnn(CC[NH+](CCCOc2ccc3c(c2)OCO3)CCCOc2ccc3c(c2)OCO3)c1 ZINC000069819980 569693800 /nfs/dbraw/zinc/69/38/00/569693800.db2.gz AHMCWYRDQWZNTN-UHFFFAOYSA-N 1 0 467.522 3.581 50 0 JHAARO O=C([C@@H]1CCC[N@@H+]1Cc1ccccc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000070004153 569694488 /nfs/dbraw/zinc/69/44/88/569694488.db2.gz FLBHIMGHEMTZNL-QFIPXVFZSA-N 1 0 465.985 3.699 50 0 JHAARO O=C(CCCc1ccc2c(c1)CC(=O)N2)NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000078498672 569706307 /nfs/dbraw/zinc/70/63/07/569706307.db2.gz DKKJHGMAWUJYHY-UHFFFAOYSA-N 1 0 488.554 3.851 50 0 JHAARO O=C(Cc1ccc(F)cc1)N1CCC[C@@H](C(=O)NC[C@@H]2CCCC[N@@H+]2Cc2ccccc2)C1 ZINC000084536004 569709407 /nfs/dbraw/zinc/70/94/07/569709407.db2.gz OOUGEVGPMSIISH-NOZRDPDXSA-N 1 0 451.586 3.778 50 0 JHAARO COCCC[N@@H+](Cc1cccn1Cc1cccc(F)c1)C[C@H](O)COc1ccc(OC)cc1 ZINC000035840832 569713953 /nfs/dbraw/zinc/71/39/53/569713953.db2.gz BIGPQOOPSPICRG-DEOSSOPVSA-N 1 0 456.558 3.963 50 0 JHAARO COCCCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035908042 569723657 /nfs/dbraw/zinc/72/36/57/569723657.db2.gz WXTCJYURTFLLIO-JTHBVZDNSA-N 1 0 479.518 3.860 50 0 JHAARO C[NH+](C)CCN1CCN(c2nc3nn(-c4ccccc4Cl)c(N)c3c(-c3ccc(F)cc3)n2)CC1 ZINC000035929994 569731392 /nfs/dbraw/zinc/73/13/92/569731392.db2.gz MGCGEBSLTKEYAK-UHFFFAOYSA-N 1 0 495.006 3.541 50 0 JHAARO COc1ccc(C(=O)Nc2cccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c2)c(OC)c1 ZINC000096116485 569735485 /nfs/dbraw/zinc/73/54/85/569735485.db2.gz KWCZZOALRDSVSL-WMZHIEFXSA-N 1 0 451.567 3.950 50 0 biogenic JHAARO Cc1cc(C)c(-c2cc(C(=O)N(CCC(=O)NCC[NH+](C)C)Cc3ccco3)no2)c(C)c1 ZINC000096210844 569738111 /nfs/dbraw/zinc/73/81/11/569738111.db2.gz FZFZKOVKANGTRY-UHFFFAOYSA-N 1 0 452.555 3.570 50 0 JHAARO CC[NH+](CC)[C@@H](CNC(=O)C1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1)c1ccccc1 ZINC000096578926 569741644 /nfs/dbraw/zinc/74/16/44/569741644.db2.gz UHNJEKHZRIKANO-RKYDEWFRSA-N 1 0 469.651 3.898 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)N(CC)C(=O)N[C@@H]1c1ccc(F)cc1 ZINC000035991551 569744555 /nfs/dbraw/zinc/74/45/55/569744555.db2.gz NZLRWPVSHKLATC-RUZDIDTESA-N 1 0 480.584 3.547 50 0 JHAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1occc1CN1CCOCC1 ZINC000097173623 569744870 /nfs/dbraw/zinc/74/48/70/569744870.db2.gz ADMFHLHXQAWXDD-UHFFFAOYSA-N 1 0 460.578 3.686 50 0 JHAARO CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCC(CC[NH+]4CCOCC4)CC3)C2=O)cc1 ZINC000100199625 569755139 /nfs/dbraw/zinc/75/51/39/569755139.db2.gz MSILTAHCWQROOS-VWLOTQADSA-N 1 0 471.642 3.712 50 0 JHAARO COCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)C[C@@H](O)COCc1ccccc1 ZINC000036249765 569758069 /nfs/dbraw/zinc/75/80/69/569758069.db2.gz JUSPENUDQCFBFE-XMMPIXPASA-N 1 0 465.594 3.968 50 0 JHAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000036369556 569773125 /nfs/dbraw/zinc/77/31/25/569773125.db2.gz OENXBRAOGMLWJQ-ADWYOEQJSA-N 1 0 450.623 3.602 50 0 biogenic JHAARO Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)C[NH2+][C@H](c2cccs2)c2ccccc2)CC1 ZINC000036389593 569774444 /nfs/dbraw/zinc/77/44/44/569774444.db2.gz UTFUBLNFKWORCV-MHZLTWQESA-N 1 0 476.646 3.827 50 0 JHAARO COc1cccc(-c2nc(N3CC[NH+](C)CC3)nc3nn(-c4ccc(C(C)C)cc4)c(N)c32)c1 ZINC000037359814 569783945 /nfs/dbraw/zinc/78/39/45/569783945.db2.gz VRUKCYXDPOWXQW-UHFFFAOYSA-N 1 0 457.582 3.949 50 0 JHAARO CC(C)[NH+]1CCN(c2nc3nn(Cc4ccccc4)c(N)c3c(-c3cc(F)ccc3F)n2)CC1 ZINC000037375607 569784221 /nfs/dbraw/zinc/78/42/21/569784221.db2.gz BSTHKPBJEIERAZ-UHFFFAOYSA-N 1 0 463.536 3.932 50 0 JHAARO C[NH+](C)CCN(C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCO1)C(=O)c1ccc(F)cc1 ZINC000037610089 569799137 /nfs/dbraw/zinc/79/91/37/569799137.db2.gz RHHDRYGGNSWLFE-IBGZPJMESA-N 1 0 482.383 3.678 50 0 JHAARO CCN(CC)C(=O)[C@@H]1CCC[N@@H+]([C@@H]2CCC(=O)N(Cc3cc4c(cc3Cl)OCO4)CC2)C1 ZINC000039413187 569809729 /nfs/dbraw/zinc/80/97/29/569809729.db2.gz VQGJWSVKQKWFJU-IEBWSBKVSA-N 1 0 464.006 3.530 50 0 JHAARO Cc1ccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)cc1 ZINC000039954578 569812479 /nfs/dbraw/zinc/81/24/79/569812479.db2.gz PJGIDCLEWIMOQE-ZXPXOXBPSA-N 1 0 488.547 3.535 50 0 JHAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCCCC3)N2[C@@H]1c1cccc(F)c1 ZINC000102746824 569820166 /nfs/dbraw/zinc/82/01/66/569820166.db2.gz WJZMJHKXVHLRFF-JOCHJYFZSA-N 1 0 472.586 3.566 50 0 JHAARO CCC1=C(C(=O)OC)[C@@H](c2cccc(F)c2)N2C(CC(=O)NCC[NH+]3CCCCC3)=CSC2=N1 ZINC000102937039 569829287 /nfs/dbraw/zinc/82/92/87/569829287.db2.gz BXZZJMLQZBBNKL-HSZRJFAPSA-N 1 0 486.613 3.956 50 0 JHAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C/C=C\c3ccccc3)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000103002231 569831467 /nfs/dbraw/zinc/83/14/67/569831467.db2.gz ZYXGJLLWVDKLSV-FXHGQVEASA-N 1 0 463.537 3.739 50 0 JHAARO O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@H]1CCC[N@@H+]1[C@@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000103016846 569831744 /nfs/dbraw/zinc/83/17/44/569831744.db2.gz JXYUNDORNGMXEL-TUAOVVRQSA-N 1 0 477.564 3.708 50 0 JHAARO CCC1=C(C(=O)OC)[C@H](c2cccc(C)c2)N2C(CC(=O)N3CCC[N@H+](C)CC3)=CSC2=N1 ZINC000103297325 569834410 /nfs/dbraw/zinc/83/44/10/569834410.db2.gz UZSVVWXAJHBZFP-QHCPKHFHSA-N 1 0 468.623 3.687 50 0 JHAARO C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)c1ccc(-n2ccnc2)cc1 ZINC000108891705 569859775 /nfs/dbraw/zinc/85/97/75/569859775.db2.gz MOLHHJSGTWTZGX-RBUKOAKNSA-N 1 0 452.580 3.926 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)C12CCCC2 ZINC000170613712 569872882 /nfs/dbraw/zinc/87/28/82/569872882.db2.gz ODHLAEZTVHTILR-NKKJXINNSA-N 1 0 453.627 3.566 50 0 JHAARO O=C1Nc2ccccc2[C@@]12[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229901402 570041962 /nfs/dbraw/zinc/04/19/62/570041962.db2.gz JBBVYRMDYSDCJB-VXCZRNDOSA-N 1 0 475.854 3.790 50 0 JHAARO O=C1[C@H]2[C@@H](c3cccnc3)[NH2+][C@@H](Cc3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000230025388 570043714 /nfs/dbraw/zinc/04/37/14/570043714.db2.gz JGAFSLQGKQERLF-DXBBTUNJSA-N 1 0 462.347 3.906 50 0 JHAARO Cc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]31)C(=O)N2 ZINC000230038145 570043969 /nfs/dbraw/zinc/04/39/69/570043969.db2.gz LLJXKGUBFDFFLN-DOUCHOMGSA-N 1 0 494.526 3.783 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1 ZINC000230076169 570044410 /nfs/dbraw/zinc/04/44/10/570044410.db2.gz AQRRKROYVNHXAM-GOTSBHOMSA-N 1 0 457.640 3.913 50 0 JHAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]12 ZINC000245329469 570066398 /nfs/dbraw/zinc/06/63/98/570066398.db2.gz ZHVCBNYGCFKZDY-FCQWJQKHSA-N 1 0 476.385 3.672 50 0 JHAARO CC(C)OC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000245330075 570066552 /nfs/dbraw/zinc/06/65/52/570066552.db2.gz WXQYKJIDWNVQMJ-XUZZJYLKSA-N 1 0 472.651 3.751 50 0 JHAARO CCOC(=O)C1C(CN2CCN(c3cccc(C)c3)[C@@H](C)C2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000245343586 570067324 /nfs/dbraw/zinc/06/73/24/570067324.db2.gz SNIWJUNLKZLXSE-CPJSRVTESA-N 1 0 462.594 3.685 50 0 JHAARO COc1ccc(F)c(C[C@@]2(CCC(=O)N3CC[NH+]([C@@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)c1 ZINC000299763878 570174785 /nfs/dbraw/zinc/17/47/85/570174785.db2.gz GHVGKRFYIFABNA-GIGWZHCTSA-N 1 0 493.623 3.508 50 0 JHAARO C[C@@H](NC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CC[NH+](C)CC1)c1nccs1 ZINC000299799497 570177452 /nfs/dbraw/zinc/17/74/52/570177452.db2.gz SARARQXMJSRUKG-GOSISDBHSA-N 1 0 468.598 3.953 50 0 JHAARO COc1cccc(-n2nc(C(=O)NCCC[N@H+](C)Cc3ccccc3)c3ccccc3c2=O)c1 ZINC000002943290 194175523 /nfs/dbraw/zinc/17/55/23/194175523.db2.gz SMCWNVLOLNUWPM-UHFFFAOYSA-N 1 0 456.546 3.646 50 0 JHAARO Cc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCCC[NH+]2CCC(C)CC2)cc1C ZINC000003670302 194357921 /nfs/dbraw/zinc/35/79/21/194357921.db2.gz CRWMBZFBXBGMOU-SANMLTNESA-N 1 0 450.583 3.739 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1 ZINC000004099903 194377302 /nfs/dbraw/zinc/37/73/02/194377302.db2.gz OGZQVUMVHVCECN-LJQANCHMSA-N 1 0 450.576 3.918 50 0 JHAARO CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CC[NH+]1CCC(C(=O)OCC)CC1 ZINC000004326634 194387930 /nfs/dbraw/zinc/38/79/30/194387930.db2.gz NOCYTWBWMGOMSP-UHFFFAOYSA-N 1 0 494.386 3.711 50 0 JHAARO COc1ccc(CCNC(=O)c2cnn(-c3ccccc3Cl)c2C2CC[NH2+]CC2)c(OC)c1 ZINC000009227374 194614500 /nfs/dbraw/zinc/61/45/00/194614500.db2.gz OZGWDEPMZSWYQE-UHFFFAOYSA-N 1 0 468.985 3.982 50 0 JHAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000012684438 195085638 /nfs/dbraw/zinc/08/56/38/195085638.db2.gz ZHBRDBDVQPTWPB-UHFFFAOYSA-N 1 0 462.015 3.650 50 0 JHAARO CC[NH+]1CCC(N(C)C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 ZINC000012772248 195118517 /nfs/dbraw/zinc/11/85/17/195118517.db2.gz IBKDTXZOAMSAAZ-UHFFFAOYSA-N 1 0 495.995 3.702 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](Cc3ccccc3)[NH+](C)C)c2)cc1F ZINC000012779114 195122934 /nfs/dbraw/zinc/12/29/34/195122934.db2.gz GKJNDTDBAAGFKD-QFIPXVFZSA-N 1 0 469.582 3.838 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](Cc3ccccc3)[NH+](C)C)c2)cc1F ZINC000012779108 195123078 /nfs/dbraw/zinc/12/30/78/195123078.db2.gz GKJNDTDBAAGFKD-JOCHJYFZSA-N 1 0 469.582 3.838 50 0 JHAARO O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000012794793 195134998 /nfs/dbraw/zinc/13/49/98/195134998.db2.gz WDYKSKNMGRNCJK-QHCPKHFHSA-N 1 0 473.639 3.730 50 0 JHAARO O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000012821736 195149529 /nfs/dbraw/zinc/14/95/29/195149529.db2.gz QCYHBFSXQKKACA-UHFFFAOYSA-N 1 0 469.651 3.575 50 0 JHAARO Cc1ccc(-c2ccc(=O)n(CCC(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000020724883 195206956 /nfs/dbraw/zinc/20/69/56/195206956.db2.gz PGPAEHOTRGXYMJ-UHFFFAOYSA-N 1 0 458.606 3.680 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc21 ZINC000020804947 195228345 /nfs/dbraw/zinc/22/83/45/195228345.db2.gz SJMFPJBZCVWTEK-IBGZPJMESA-N 1 0 478.593 3.787 50 0 JHAARO CN(Cc1ccco1)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CC[NH+](C)CC1 ZINC000020785339 195225505 /nfs/dbraw/zinc/22/55/05/195225505.db2.gz MKFFWISHRYWBCR-UHFFFAOYSA-N 1 0 451.542 3.871 50 0 JHAARO O=C(c1cnn(-c2cccc(F)c2)c1C1CC[NH2+]CC1)N1CCN(c2ccccc2F)CC1 ZINC000020941266 195255541 /nfs/dbraw/zinc/25/55/41/195255541.db2.gz WSGBHRBRXSXSGS-UHFFFAOYSA-N 1 0 451.521 3.580 50 0 JHAARO O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CC[NH+](C3CCCCC3)CC1)C2)c1cccc(F)c1 ZINC000020996257 195264662 /nfs/dbraw/zinc/26/46/62/195264662.db2.gz LBAMHTONWXSHJQ-QGZVFWFLSA-N 1 0 484.597 3.757 50 0 JHAARO CCC[NH+]1CCN(CCCN2C(=O)c3cc4occc4n3C[C@]2(C)C(=O)NC2CCCCCC2)CC1 ZINC000021526718 195305440 /nfs/dbraw/zinc/30/54/40/195305440.db2.gz QKCCRPZJFDJBSX-MUUNZHRXSA-N 1 0 497.684 3.706 50 0 JHAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)C1 ZINC000021527871 195306222 /nfs/dbraw/zinc/30/62/22/195306222.db2.gz UTGZNAXIEBWULJ-HXUWFJFHSA-N 1 0 457.578 3.549 50 0 JHAARO C[NH+]1CCC(N(Cc2ccccc2Cl)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000021888226 195325444 /nfs/dbraw/zinc/32/54/44/195325444.db2.gz LGUCJYMIVGIXKI-UHFFFAOYSA-N 1 0 462.015 3.900 50 0 JHAARO Cc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)[NH+](C)C)cc1 ZINC000058159891 195368256 /nfs/dbraw/zinc/36/82/56/195368256.db2.gz QZGMDBKCMYZRKW-XMMPIXPASA-N 1 0 451.592 3.853 50 0 JHAARO CCCN(C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058202976 195373376 /nfs/dbraw/zinc/37/33/76/195373376.db2.gz ISUJWOOALZWXGW-QHCPKHFHSA-N 1 0 455.624 3.526 50 0 JHAARO CC1CC[NH+](CCCNC(=O)c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000058581899 195380253 /nfs/dbraw/zinc/38/02/53/195380253.db2.gz MHGIEAQAMMPBQP-UHFFFAOYSA-N 1 0 490.714 3.703 50 0 JHAARO COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(C[NH+]4CCC(C)CC4)cc3)CC2=O)cc1OC ZINC000059411482 195399092 /nfs/dbraw/zinc/39/90/92/195399092.db2.gz CBDJNMYUKZJLNM-HSZRJFAPSA-N 1 0 479.621 3.965 50 0 JHAARO COc1ccc(S(=O)(=O)Oc2cccc(CN(CC[NH+](C)C)C(=O)CC(C)C)c2)cc1F ZINC000096289793 130037483 /nfs/dbraw/zinc/03/74/83/130037483.db2.gz LEIFGHXIMANJLF-UHFFFAOYSA-N 1 0 466.575 3.538 50 0 JHAARO CC(C)Cn1cc(C(=O)NCC[NH+]2CCC(c3ccccc3)CC2)c(=O)c(C(=O)N2CCCCC2)c1 ZINC000014992946 519495515 /nfs/dbraw/zinc/49/55/15/519495515.db2.gz OMLRQNXAJLTFOG-UHFFFAOYSA-N 1 0 492.664 3.740 50 0 JHAARO CC(C)[NH+]1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 ZINC000014939359 519670223 /nfs/dbraw/zinc/67/02/23/519670223.db2.gz ZCHIJOWBNFNLGO-UHFFFAOYSA-N 1 0 495.995 3.749 50 0 JHAARO CC(C)NC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCC([NH+]3CCCCC3)CC2)c1=O ZINC000012328433 519718572 /nfs/dbraw/zinc/71/85/72/519718572.db2.gz XQFAUDMAEUBOPQ-UHFFFAOYSA-N 1 0 470.658 3.657 50 0 JHAARO CC(C)c1ccc(-c2cc3n(n2)C[C@@](C)(C(=O)NC2CCCCC2)N(CC[NH+](C)C)C3=O)cc1 ZINC000021853545 519833689 /nfs/dbraw/zinc/83/36/89/519833689.db2.gz HWCXBPHUMDRAEC-MHZLTWQESA-N 1 0 465.642 3.899 50 0 JHAARO CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC[C@H](C)C3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033391 519838715 /nfs/dbraw/zinc/83/87/15/519838715.db2.gz OTHQNAXQBUMTPW-FQEVSTJZSA-N 1 0 484.666 3.893 50 0 JHAARO CCCCN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(C)c(C)cc2C)c1 ZINC000033033590 520395459 /nfs/dbraw/zinc/39/54/59/520395459.db2.gz DSNDPEGDBVCRBX-UHFFFAOYSA-N 1 0 472.655 3.694 50 0 JHAARO CCOc1ccc(C2N=NC(=S)N2CC(=O)NC[C@H](c2ccccc2)[NH+](CC)CC)cc1 ZINC000022752401 520822845 /nfs/dbraw/zinc/82/28/45/520822845.db2.gz NBYNQCOKFDBLEH-OAQYLSRUSA-N 1 0 453.612 3.832 50 0 JHAARO CC[N@H+](CCCNS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCCS2)Cc1ccccc1 ZINC000064952251 521022307 /nfs/dbraw/zinc/02/23/07/521022307.db2.gz PRAFDMPRPCEJER-UHFFFAOYSA-N 1 0 461.653 3.726 50 0 JHAARO CCOC(=O)[C@H]1CCC[N@H+](Cc2cc3ccc(OC)cc3n(Cc3ccccc3F)c2=O)C1 ZINC000014885501 521298112 /nfs/dbraw/zinc/29/81/12/521298112.db2.gz QNQCUJVZHNIBTF-FQEVSTJZSA-N 1 0 452.526 3.973 50 0 JHAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cn(C)c3ccccc13)CC2 ZINC000014745963 521524885 /nfs/dbraw/zinc/52/48/85/521524885.db2.gz LFAOWZNQSRUUCP-UHFFFAOYSA-N 1 0 456.590 3.964 50 0 JHAARO CCOC(=O)c1nc2onc(C)c2c(NCCC[NH+]2CCN(c3cc(Cl)ccc3C)CC2)n1 ZINC000021646237 521600572 /nfs/dbraw/zinc/60/05/72/521600572.db2.gz PVGOSSGOYINJEE-UHFFFAOYSA-N 1 0 472.977 3.689 50 0 JHAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4ccccc4Br)c(C)c32)CC1 ZINC000033048447 521701886 /nfs/dbraw/zinc/70/18/86/521701886.db2.gz BYBFSIOQYWTMHX-UHFFFAOYSA-N 1 0 474.428 3.834 50 0 JHAARO COc1cc(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000009487444 522137385 /nfs/dbraw/zinc/13/73/85/522137385.db2.gz XOKNYRKFFXOZOE-HSZRJFAPSA-N 1 0 477.536 3.856 50 0 JHAARO COc1cc(C[NH2+]CCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016363651 522452746 /nfs/dbraw/zinc/45/27/46/522452746.db2.gz UTINFTNJBNMIMY-UHFFFAOYSA-N 1 0 454.383 3.986 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H]1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1 ZINC000033249497 523168715 /nfs/dbraw/zinc/16/87/15/523168715.db2.gz ALYIXBQRRAZMKM-NHCUHLMSSA-N 1 0 455.603 3.732 50 0 JHAARO COc1ccc(-c2noc3ncnc(N4CCC(C(=O)NCCC[N@@H+]5CCC[C@@H](C)C5)CC4)c32)cc1 ZINC000033084954 523305263 /nfs/dbraw/zinc/30/52/63/523305263.db2.gz USABYGXTVMUQRJ-LJQANCHMSA-N 1 0 492.624 3.748 50 0 JHAARO COc1ccc(/C=C/C[N@H+]2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 ZINC000014881925 523405693 /nfs/dbraw/zinc/40/56/93/523405693.db2.gz RWYWSTOEKANYGB-IDOMTICXSA-N 1 0 467.520 3.627 50 0 JHAARO CC[C@]1(C2CC[NH+](Cc3ccc(F)c(F)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000012204452 523606792 /nfs/dbraw/zinc/60/67/92/523606792.db2.gz WMNXMUAQBSWRHN-HSZRJFAPSA-N 1 0 462.566 3.885 50 0 JHAARO C[NH+]1CCC(N(C(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)c2ccccc2)CC1 ZINC000036390492 523768227 /nfs/dbraw/zinc/76/82/27/523768227.db2.gz COBNUYREHAQWPP-UHFFFAOYSA-N 1 0 470.367 3.563 50 0 JHAARO CC[C@H](C(=O)NCCC[N@H+](C)Cc1ccccc1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971043 523772835 /nfs/dbraw/zinc/77/28/35/523772835.db2.gz DACFMWITCGCKSO-XMMPIXPASA-N 1 0 486.620 3.788 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1cc(C)cc(C)c1)CC2 ZINC000014536477 523802076 /nfs/dbraw/zinc/80/20/76/523802076.db2.gz YHGGUOJPZJRGLX-UHFFFAOYSA-N 1 0 465.594 3.757 50 0 JHAARO COc1ccc(CCC(=O)NC[C@H]2CCC3(CC[NH+](Cc4ccccc4)CC3)O2)cc1OC ZINC000014884658 523923796 /nfs/dbraw/zinc/92/37/96/523923796.db2.gz NMSRQEJAEYEZRU-HSZRJFAPSA-N 1 0 452.595 3.966 50 0 JHAARO COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CC[NH+](Cc2cccc(O)c2)CC3)cc1 ZINC000014733711 523945548 /nfs/dbraw/zinc/94/55/48/523945548.db2.gz YXFDLVKGCOGKPU-UHFFFAOYSA-N 1 0 465.594 3.898 50 0 JHAARO C[C@@H]1C[N@H+](C2CCN(C(=O)c3cnn(-c4nccc(-c5cccs5)n4)c3C3CC3)CC2)C[C@H](C)O1 ZINC000014997710 524922030 /nfs/dbraw/zinc/92/20/30/524922030.db2.gz MUGGAOVDRWURQV-HDICACEKSA-N 1 0 492.649 3.982 50 0 JHAARO COc1ccc2ccccc2c1C[NH2+][C@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1 ZINC000014747307 525652694 /nfs/dbraw/zinc/65/26/94/525652694.db2.gz AZIBBFCFQZDWFN-NRFANRHFSA-N 1 0 476.621 3.820 50 0 JHAARO COc1cccc(C[N@H+](C[C@H](O)COC(C)(C)C)C[C@@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000036146517 525925008 /nfs/dbraw/zinc/92/50/08/525925008.db2.gz FFABLSSPUXMNPR-UNMCSNQZSA-N 1 0 470.566 3.595 50 0 JHAARO Cc1nn([C@H](C)C(=O)NCCCN2CCC([NH+]3CCCCC3)CC2)c(=O)c2c3ccccc3sc21 ZINC000020466989 526305678 /nfs/dbraw/zinc/30/56/78/526305678.db2.gz KZQPIKZKCVGCPM-HXUWFJFHSA-N 1 0 495.693 3.937 50 0 JHAARO Cc1oc(-c2ccc(C)cc2)nc1CS(=O)(=O)CC(=O)NCC[NH+](CC(C)C)CC(C)C ZINC000020241878 526729639 /nfs/dbraw/zinc/72/96/39/526729639.db2.gz XWPOARBZCLSEJZ-UHFFFAOYSA-N 1 0 463.644 3.603 50 0 JHAARO Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000065329759 526793414 /nfs/dbraw/zinc/79/34/14/526793414.db2.gz UOOOLJUSNOPOCH-UHFFFAOYSA-N 1 0 454.546 3.735 50 0 JHAARO O=C(Cc1ccc2c(c1)OCO2)N1CCOc2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2C1 ZINC000012244137 527253062 /nfs/dbraw/zinc/25/30/62/527253062.db2.gz XYVKTOZKDRFXSG-UHFFFAOYSA-N 1 0 485.584 3.701 50 0 JHAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)N2CCCCC2)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014747504 527273162 /nfs/dbraw/zinc/27/31/62/527273162.db2.gz BJFOXSWOHDRUPD-RPWUZVMVSA-N 1 0 461.606 3.970 50 0 JHAARO O=c1c2c3c(sc2ncn1Cc1cccc(F)c1)C[C@@H]([NH+]1CCN(c2ccccn2)CC1)CC3 ZINC000014990713 527460293 /nfs/dbraw/zinc/46/02/93/527460293.db2.gz ULYKUDGECOPSTP-FQEVSTJZSA-N 1 0 475.593 3.720 50 0 JHAARO Cn1nc(-c2ccccc2)c(C[N@H+](C[C@@H](O)CN2CCOCC2)CC2CC2)c1Oc1ccccc1F ZINC000036306915 527536623 /nfs/dbraw/zinc/53/66/23/527536623.db2.gz HXUSRGDULAETKW-QHCPKHFHSA-N 1 0 494.611 3.924 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)[C@@H]1CCCN(c2nc3cc(Cl)ccc3[nH]2)C1 ZINC000033071546 527667642 /nfs/dbraw/zinc/66/76/42/527667642.db2.gz TVHDTJPSWPYUFG-LJQANCHMSA-N 1 0 499.034 3.900 50 0 JHAARO C[N@H+](CCO)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000000626512 553714605 /nfs/dbraw/zinc/71/46/05/553714605.db2.gz YCGMSOVSEWLDIR-CQSZACIVSA-N 1 0 456.178 3.605 50 0 JHAARO C[NH+]1CCC(N(C(=O)c2cccc(C(F)(F)F)c2)c2ccc3c(c2)CCN3S(C)(=O)=O)CC1 ZINC000006208386 554520079 /nfs/dbraw/zinc/52/00/79/554520079.db2.gz SSPMEXGAIIQOKV-UHFFFAOYSA-N 1 0 481.540 3.769 50 0 JHAARO CCOC(=O)c1csc(N2[NH2+]C(C=Cc3ccc(O)cc3)=C[C@]2(O)C(F)(F)C(F)F)n1 ZINC000008750784 554652973 /nfs/dbraw/zinc/65/29/73/554652973.db2.gz QSERFIWYYBFWMV-PXPSOEEZSA-N 1 0 459.421 3.894 50 0 JHAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCC[N@H+]1CCCC[C@H]1C ZINC000008965366 554839695 /nfs/dbraw/zinc/83/96/95/554839695.db2.gz YFQWNBCNECANOU-HXUWFJFHSA-N 1 0 463.626 3.965 50 0 JHAARO CC1=C(C(=O)Nc2ccccc2C(=O)NCCCN2CCC([NH+]3CCCCC3)CC2)SCCO1 ZINC000009115130 554901801 /nfs/dbraw/zinc/90/18/01/554901801.db2.gz OGKRZYSPTJVONE-UHFFFAOYSA-N 1 0 486.682 3.690 50 0 JHAARO CCCn1c2ccccc2c2cnn(CC(=O)NCC[N@H+](Cc3ccco3)[C@@H](C)CC)c(=O)c21 ZINC000009153446 554943172 /nfs/dbraw/zinc/94/31/72/554943172.db2.gz JPOHYKVEYDKACW-IBGZPJMESA-N 1 0 463.582 3.771 50 0 JHAARO CCOc1cc(C[NH2+]C(C)(C)CO)cc(Br)c1OCC(=O)NC1CCCCC1 ZINC000009193952 554967708 /nfs/dbraw/zinc/96/77/08/554967708.db2.gz VKJRSXVXCVAULN-UHFFFAOYSA-N 1 0 457.409 3.536 50 0 JHAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000009211092 554980819 /nfs/dbraw/zinc/98/08/19/554980819.db2.gz BBZGGKSPVNRSOC-QHAWAJNXSA-N 1 0 467.662 3.538 50 0 JHAARO Cc1[nH]nc(-c2ccc(OCC[NH+]3CCC(C(N)=O)CC3)cc2O)c1-c1ccc(Cl)cc1 ZINC000009410451 555176941 /nfs/dbraw/zinc/17/69/41/555176941.db2.gz FIAWYOJOIHFYFE-UHFFFAOYSA-N 1 0 454.958 3.987 50 0 JHAARO COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(C1CC[NH+](Cc2ccccc2)CC1)CO3 ZINC000009410610 555177138 /nfs/dbraw/zinc/17/71/38/555177138.db2.gz BBHFPYMIJZRAHU-UHFFFAOYSA-N 1 0 462.546 3.633 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1 ZINC000009432648 555202049 /nfs/dbraw/zinc/20/20/49/555202049.db2.gz ABXMRROWEAHJAX-DHIUTWEWSA-N 1 0 457.640 3.913 50 0 JHAARO Cc1ccc2sc(N(CC[NH+](C)C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc2c1C ZINC000009505643 555290075 /nfs/dbraw/zinc/29/00/75/555290075.db2.gz IRFMADAFIKCWTQ-KRWDZBQOSA-N 1 0 492.692 3.723 50 0 JHAARO CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000009638979 555347987 /nfs/dbraw/zinc/34/79/87/555347987.db2.gz KYZOTFJUVVEHEF-QFIPXVFZSA-N 1 0 459.612 3.800 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]12 ZINC000009559210 555353263 /nfs/dbraw/zinc/35/32/63/555353263.db2.gz LMMSLPMBSICFIO-IZZNHLLZSA-N 1 0 479.621 3.779 50 0 JHAARO CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)c1 ZINC000009642030 555353715 /nfs/dbraw/zinc/35/37/15/555353715.db2.gz FJQRPGWKPOBXRP-QFIPXVFZSA-N 1 0 455.624 3.644 50 0 JHAARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000009579336 555382660 /nfs/dbraw/zinc/38/26/60/555382660.db2.gz NGXKFJJVKBMNLH-NRFANRHFSA-N 1 0 462.015 3.691 50 0 JHAARO COc1ccc2cc(-c3csc(NC(=O)CCC(=O)NCC[N@@H+]4CCCC[C@H]4C)n3)c(=O)oc2c1 ZINC000009590298 555403359 /nfs/dbraw/zinc/40/33/59/555403359.db2.gz KNAABXGHXXYXBI-MRXNPFEDSA-N 1 0 498.605 3.634 50 0 JHAARO COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCc4cccnc4)CC3)c(C)o2)cc1OC ZINC000009693911 555423614 /nfs/dbraw/zinc/42/36/14/555423614.db2.gz ZCBFJAWYXWHDQR-UHFFFAOYSA-N 1 0 450.539 3.591 50 0 JHAARO CCS(=O)(=O)c1ccccc1C(=O)N(CCC[NH+](C)C)c1nc2c(cccc2OC)s1 ZINC000009707956 555432182 /nfs/dbraw/zinc/43/21/82/555432182.db2.gz MVSPWSCUMQAYQH-UHFFFAOYSA-N 1 0 461.609 3.697 50 0 JHAARO CCOc1cc(C(=O)Nc2ccccc2N2CC[NH+](CC)CC2)ccc1OCC(=O)N1CCCCC1 ZINC000009616524 555453807 /nfs/dbraw/zinc/45/38/07/555453807.db2.gz GFQGYCOFCHZJIK-UHFFFAOYSA-N 1 0 494.636 3.871 50 0 JHAARO COc1ccc([C@@H](CNC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)[NH+]2CCCCC2)cc1 ZINC000009767639 555491747 /nfs/dbraw/zinc/49/17/47/555491747.db2.gz ABOWKAUTMGVAJY-HXUWFJFHSA-N 1 0 496.589 3.909 50 0 JHAARO O=C(NCCc1nnc2n1CC[N@@H+](Cc1cccc(Oc3ccccc3)c1)CC2)c1ccoc1 ZINC000019836037 555507090 /nfs/dbraw/zinc/50/70/90/555507090.db2.gz SAMDAVCKAIVPBC-UHFFFAOYSA-N 1 0 457.534 3.694 50 0 JHAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009789663 555508307 /nfs/dbraw/zinc/50/83/07/555508307.db2.gz QFJZZQOFZNOSTF-XMMPIXPASA-N 1 0 481.618 3.787 50 0 JHAARO CCc1nn([C@H](CC)C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)c(=O)c2cc3oc(C)cc3n21 ZINC000009848457 555550554 /nfs/dbraw/zinc/55/05/54/555550554.db2.gz QMRAUJUZQQBMDH-ZIFCJYIRSA-N 1 0 455.603 3.548 50 0 JHAARO Cc1nonc1C[NH2+][C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 ZINC000019958495 555572460 /nfs/dbraw/zinc/57/24/60/555572460.db2.gz DFNFPEQZKOSUIE-HNNXBMFYSA-N 1 0 475.496 3.864 50 0 JHAARO C[N@H+](CCCNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)Cc1ccccc1 ZINC000009982864 555582538 /nfs/dbraw/zinc/58/25/38/555582538.db2.gz QWOCKKXSJJAFSH-UHFFFAOYSA-N 1 0 452.605 3.825 50 0 JHAARO C[NH+](C)Cc1ccc(CNC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000010027518 555599923 /nfs/dbraw/zinc/59/99/23/555599923.db2.gz QARCBZYTPFRLIH-UHFFFAOYSA-N 1 0 478.574 3.533 50 0 JHAARO CC[NH+](CC)CCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2c(cccc2OC)s1 ZINC000010066689 555613996 /nfs/dbraw/zinc/61/39/96/555613996.db2.gz VXCRIRXAIHHPDD-UHFFFAOYSA-N 1 0 480.590 3.947 50 0 JHAARO COC(=O)CC[C@H]1C[N@H+](Cc2cccc(OC)c2OC)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000020109811 555645931 /nfs/dbraw/zinc/64/59/31/555645931.db2.gz OJGCRLZTZGRDGT-XUZZJYLKSA-N 1 0 499.627 3.809 50 0 JHAARO Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000010213721 555647574 /nfs/dbraw/zinc/64/75/74/555647574.db2.gz DNFQNYQJSFDNCY-UHFFFAOYSA-N 1 0 477.630 3.999 50 0 JHAARO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccccc1)c1ccc(F)cc1 ZINC000013941628 555652473 /nfs/dbraw/zinc/65/24/73/555652473.db2.gz YMLZDZLQTCUCOO-MAEDJNRBSA-O 1 0 467.318 3.604 50 0 JHAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)N4CCCC[C@@H]4C)ccc3n2)CC1 ZINC000020136369 555660710 /nfs/dbraw/zinc/66/07/10/555660710.db2.gz YSXFWIJYWAEANK-FQEVSTJZSA-N 1 0 451.615 3.805 50 0 JHAARO CC[NH+](CC)[C@@H](CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1 ZINC000014196454 555728976 /nfs/dbraw/zinc/72/89/76/555728976.db2.gz KGCYSEWZJXAUQO-IBGZPJMESA-N 1 0 489.546 3.559 50 0 JHAARO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000014247123 555750553 /nfs/dbraw/zinc/75/05/53/555750553.db2.gz CWFRDSJILKPCBJ-UHFFFAOYSA-N 1 0 460.504 3.605 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)cc2C)CC1 ZINC000011323729 555772502 /nfs/dbraw/zinc/77/25/02/555772502.db2.gz FYLLBFZMSFPISH-UHFFFAOYSA-N 1 0 498.693 3.793 50 0 JHAARO COc1cccc([C@@H](CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)[NH+](C)C)c1 ZINC000011603931 555789477 /nfs/dbraw/zinc/78/94/77/555789477.db2.gz OLZSTMZBAUTSJV-JOCHJYFZSA-N 1 0 488.426 3.729 50 0 JHAARO CC[NH+]1CCN(Cc2ccc(NS(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(=O)C3CCC3)cc2)CC1 ZINC000020556745 555808450 /nfs/dbraw/zinc/80/84/50/555808450.db2.gz TVVFQHGCFLGEGA-HXUWFJFHSA-N 1 0 496.677 3.703 50 0 JHAARO CC1(C)C[C@@]1(C[NH2+]C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)c1ccccc1 ZINC000011788524 555822886 /nfs/dbraw/zinc/82/28/86/555822886.db2.gz YKNGLKZVZJAFCC-SSEXGKCCSA-N 1 0 490.692 3.675 50 0 JHAARO COc1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC(C)C)c(OC)c1 ZINC000014534596 555823255 /nfs/dbraw/zinc/82/32/55/555823255.db2.gz JEFRCFXPSVOCGP-UHFFFAOYSA-N 1 0 466.582 3.554 50 0 JHAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000020572287 555823877 /nfs/dbraw/zinc/82/38/77/555823877.db2.gz BALSSSKUZWURQG-NLJXWPIHSA-N 1 0 498.489 3.614 50 0 JHAARO C[N@@H+]1CCC[C@H](CNC(=O)c2cc(NCc3cccc(F)c3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000014542211 555833079 /nfs/dbraw/zinc/83/30/79/555833079.db2.gz BLJKKJQTTQWLHK-LJQANCHMSA-N 1 0 490.645 3.586 50 0 JHAARO Cc1ccc(OCC[N@@H+](C)C2CCN(c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)CC2)cc1 ZINC000014987963 555841925 /nfs/dbraw/zinc/84/19/25/555841925.db2.gz UHLWPJZHHJRNPM-RUZDIDTESA-N 1 0 451.611 3.572 50 0 JHAARO COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2cccc(OC)c2)CC3)o1 ZINC000015001068 555845849 /nfs/dbraw/zinc/84/58/49/555845849.db2.gz SZNDLMMFSUWEFY-QFIPXVFZSA-N 1 0 481.597 3.602 50 0 JHAARO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2ccc(-c4ccccc4)cc2)CC3)o1 ZINC000011871191 555846744 /nfs/dbraw/zinc/84/67/44/555846744.db2.gz SIBPYLMYQPCKRB-UHFFFAOYSA-N 1 0 471.561 3.673 50 0 JHAARO COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CC[NH+](Cc3cc(C)ccc3C)CC2)C1=O ZINC000011880605 555848988 /nfs/dbraw/zinc/84/89/88/555848988.db2.gz LOFYXCVNGVGIRF-MUUNZHRXSA-N 1 0 479.621 3.704 50 0 JHAARO COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N4CCCC[C@@H]4CC[NH+](C)C)c3C)n2)c1 ZINC000015006629 555851242 /nfs/dbraw/zinc/85/12/42/555851242.db2.gz QZBFJUXIARSTDG-LJQANCHMSA-N 1 0 478.597 3.601 50 0 JHAARO Cc1ccc(-c2ccnc(-n3ncc(C(=O)N4CC[NH+]([C@@H]5CCc6ccccc6C5)CC4)c3C)n2)o1 ZINC000015007803 555852205 /nfs/dbraw/zinc/85/22/05/555852205.db2.gz GSKGRUSNUHBMSO-HSZRJFAPSA-N 1 0 482.588 3.854 50 0 JHAARO C[NH+]1CCN(Cn2c3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3oc2=S)CC1 ZINC000022037065 555865225 /nfs/dbraw/zinc/86/52/25/555865225.db2.gz XHBCEWWLJPNQJE-UHFFFAOYSA-N 1 0 452.989 3.623 50 0 JHAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3Cl)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000015276295 555892033 /nfs/dbraw/zinc/89/20/33/555892033.db2.gz ZQDXUEHIPIDKFB-BHFRZYBISA-N 1 0 485.971 3.875 50 0 JHAARO COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000012041169 555893781 /nfs/dbraw/zinc/89/37/81/555893781.db2.gz YIZLCNJVNYWYNT-VWLOTQADSA-N 1 0 473.621 3.757 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)[NH+](C)C)cc1 ZINC000015387769 555901926 /nfs/dbraw/zinc/90/19/26/555901926.db2.gz FBXXGUXANXDIMI-DEOSSOPVSA-N 1 0 467.591 3.837 50 0 JHAARO CC(=O)Nc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCN(Cc4cccs4)CC3)CC2)cc1 ZINC000012097704 555904964 /nfs/dbraw/zinc/90/49/64/555904964.db2.gz LITZGCMZASUJEZ-XMMPIXPASA-N 1 0 466.651 3.653 50 0 JHAARO Cc1ccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1C ZINC000012141010 555920448 /nfs/dbraw/zinc/92/04/48/555920448.db2.gz SCCFXTCHKSHUJN-UHFFFAOYSA-N 1 0 474.652 3.762 50 0 JHAARO CCn1cc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)c(C)n1 ZINC000012155944 555928374 /nfs/dbraw/zinc/92/83/74/555928374.db2.gz WOUOZGMYWTUHRY-GYAHLDOBSA-N 1 0 461.654 3.671 50 0 JHAARO CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CC[NH+](Cc2cccc(C(F)(F)F)c2)CC3)CC1 ZINC000012160577 555930685 /nfs/dbraw/zinc/93/06/85/555930685.db2.gz LEBCFJSZULOHGA-IBGZPJMESA-N 1 0 453.505 3.608 50 0 JHAARO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@@H](O)COCc2ccccc2)CC1 ZINC000012170421 555933725 /nfs/dbraw/zinc/93/37/25/555933725.db2.gz MLKXCQNXTCWSRN-HSZRJFAPSA-N 1 0 458.558 3.726 50 0 JHAARO COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CC[N@@H+](Cc2ccc(OC(C)C)cc2)CC3)c1 ZINC000012190319 555937491 /nfs/dbraw/zinc/93/74/91/555937491.db2.gz WTXYOCIVTKWOJF-IBGZPJMESA-N 1 0 463.582 3.623 50 0 JHAARO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccccc4F)CC3)ccc2o1 ZINC000012191314 555938810 /nfs/dbraw/zinc/93/88/10/555938810.db2.gz GCQALUIUQPYWRH-NRFANRHFSA-N 1 0 452.526 3.964 50 0 JHAARO C[C@H](C(=O)NCCC[NH+]1CCCCC1)n1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000015722719 555958123 /nfs/dbraw/zinc/95/81/23/555958123.db2.gz QDJZDPHBWIQGJS-OAQYLSRUSA-N 1 0 474.671 3.759 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccc(C)cc3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 ZINC000022909913 555967014 /nfs/dbraw/zinc/96/70/14/555967014.db2.gz QZWFXRVZTROYNZ-AREMUKBSSA-N 1 0 476.621 3.716 50 0 JHAARO CC(C)[N@H+](CCCNC(=O)[C@H]1CCCN(c2nnc(-n3cccc3)s2)C1)Cc1ccccc1 ZINC000015728142 555967904 /nfs/dbraw/zinc/96/79/04/555967904.db2.gz KMRPMKZPQBDYEI-QFIPXVFZSA-N 1 0 466.655 3.962 50 0 JHAARO C[C@H]1CC(=O)Nc2cc(S(=O)(=O)N3CCC(C[N@@H+]4CCc5ccccc5C4)CC3)ccc2S1 ZINC000015730977 555973540 /nfs/dbraw/zinc/97/35/40/555973540.db2.gz AHENBDVMRAKWPC-SFHVURJKSA-N 1 0 485.675 3.968 50 0 JHAARO Cc1ccc(C[NH+]2CCC(CNS(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)CS4)CC2)cc1 ZINC000015731158 555973918 /nfs/dbraw/zinc/97/39/18/555973918.db2.gz RMESSTHMQAYBFV-GOSISDBHSA-N 1 0 473.664 3.866 50 0 JHAARO CCN1CCN(C(=O)c2ccc(N3CCC([N@H+](C)Cc4nc(-c5ccccc5)no4)CC3)cc2)CC1 ZINC000012453654 555981258 /nfs/dbraw/zinc/98/12/58/555981258.db2.gz VMZWYYTWHXEJPH-UHFFFAOYSA-N 1 0 488.636 3.615 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN2CC[NH+](Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 ZINC000023118690 556012179 /nfs/dbraw/zinc/01/21/79/556012179.db2.gz KZMUDZGMJINIDQ-SANMLTNESA-N 1 0 497.636 3.508 50 0 JHAARO CC[NH+](CC)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Cc1ccccc1 ZINC000023197148 556030891 /nfs/dbraw/zinc/03/08/91/556030891.db2.gz PVSNJFNBWASBCU-HSZRJFAPSA-N 1 0 457.640 3.544 50 0 JHAARO CC[NH+]1CCN(c2ccccc2NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1 ZINC000012552734 556036409 /nfs/dbraw/zinc/03/64/09/556036409.db2.gz BSWIOMINBOKUPU-IBGZPJMESA-N 1 0 491.057 3.521 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCCC[NH+]4CCCCC4)CC3)[nH]c2c1 ZINC000015868671 556046084 /nfs/dbraw/zinc/04/60/84/556046084.db2.gz HZESFLAIXMPLPQ-IBGZPJMESA-N 1 0 454.615 3.657 50 0 JHAARO O[C@H](COC[C@H]1COc2ccccc2O1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023473279 556074193 /nfs/dbraw/zinc/07/41/93/556074193.db2.gz KJMNBTFDTVAIRH-UIOOFZCWSA-N 1 0 474.601 3.611 50 0 JHAARO CCc1nn([C@H](CC)C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)c(=O)c2cc3oc(C)cc3n21 ZINC000015943775 556079835 /nfs/dbraw/zinc/07/98/35/556079835.db2.gz QMRAUJUZQQBMDH-ZHALLVOQSA-N 1 0 455.603 3.548 50 0 JHAARO Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccccc32)c1 ZINC000015971598 556096638 /nfs/dbraw/zinc/09/66/38/556096638.db2.gz RBIAMICMBOBXAV-JLMYGFKKSA-N 1 0 476.536 3.644 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)[NH+](C)C)cc1 ZINC000012761081 556109255 /nfs/dbraw/zinc/10/92/55/556109255.db2.gz IIEYDYFSKQRVML-VGSWGCGISA-N 1 0 494.057 3.802 50 0 JHAARO COc1ccc(C(=O)NC[C@H](c2cccs2)[NH+](C)C)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000024601920 556137996 /nfs/dbraw/zinc/13/79/96/556137996.db2.gz YLELPKNCEJLKSB-HXUWFJFHSA-N 1 0 487.647 3.610 50 0 JHAARO CC[N@H+](CCC(=O)Nc1ccc(C(N)=O)cc1)C[C@H](O)COc1ccc(-c2ccccc2)cc1 ZINC000024992474 556171281 /nfs/dbraw/zinc/17/12/81/556171281.db2.gz IXIHVCQWTQSPSR-DEOSSOPVSA-N 1 0 461.562 3.543 50 0 JHAARO CC1(C)CC(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2CC(=O)Nc3ccccc32)CC(C)(C)[NH2+]1 ZINC000025108294 556179791 /nfs/dbraw/zinc/17/97/91/556179791.db2.gz IUBLAVQBWHHJCO-OAQYLSRUSA-N 1 0 477.609 3.841 50 0 JHAARO C[C@@H]1CCc2c(sc3nc(CCC(=O)NCc4ccc(C[NH+]5CCCC5)cc4)[nH]c(=O)c23)C1 ZINC000013027880 556220981 /nfs/dbraw/zinc/22/09/81/556220981.db2.gz KMDHCPIIANCNAH-QGZVFWFLSA-N 1 0 464.635 3.954 50 0 JHAARO CCCCn1c(N)c(N(CCC(C)C)C(=O)C[NH2+][C@H](C)c2ccc3ccccc3c2)c(=O)[nH]c1=O ZINC000013042182 556248737 /nfs/dbraw/zinc/24/87/37/556248737.db2.gz QHQQSCXRUTUVQX-LJQANCHMSA-N 1 0 479.625 3.802 50 0 JHAARO CCOC(=O)C1CC[NH+]([C@H](c2ccccc2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 ZINC000017296970 556252105 /nfs/dbraw/zinc/25/21/05/556252105.db2.gz TYZBBDRCDRSLND-RUZDIDTESA-N 1 0 461.562 3.670 50 0 JHAARO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)c2)cc1 ZINC000017702362 556263943 /nfs/dbraw/zinc/26/39/43/556263943.db2.gz KGEPQIWEZWHLDR-QFIPXVFZSA-N 1 0 453.564 3.956 50 0 JHAARO COc1ccc([C@@H](CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)[NH+]2CCCCC2)cc1 ZINC000013113209 556317164 /nfs/dbraw/zinc/31/71/64/556317164.db2.gz BLWPWUAOASRSCA-JWQCQUIFSA-N 1 0 485.650 3.500 50 0 JHAARO COc1cc(=O)n2c(c1C(=O)N1CCCC1)CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000019745506 556366013 /nfs/dbraw/zinc/36/60/13/556366013.db2.gz NHJPVRBFPNTNEG-UHFFFAOYSA-N 1 0 457.574 3.818 50 0 JHAARO CN(CCCC(=O)NCc1ccccc1C[NH+]1CCCCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000030551941 556366973 /nfs/dbraw/zinc/36/69/73/556366973.db2.gz IEYYDMSQMFVEHR-UHFFFAOYSA-N 1 0 461.603 3.529 50 0 JHAARO COc1cc2c(cc1OC)-c1c(c(C(=O)NCCC[NH+](C)C)nn1-c1ccc(F)c(Cl)c1)C2 ZINC000032104500 556417595 /nfs/dbraw/zinc/41/75/95/556417595.db2.gz OSWGXHSGROJIDB-UHFFFAOYSA-N 1 0 472.948 3.935 50 0 JHAARO COCCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2cccc3ccccc32)CN1Cc1ccccc1Cl ZINC000032511853 556443980 /nfs/dbraw/zinc/44/39/80/556443980.db2.gz KBQSTGYFAPNNLF-DHLKQENFSA-N 1 0 451.998 3.989 50 0 JHAARO Cc1cc(=O)c(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)nn1-c1ccccc1C(F)(F)F ZINC000032744826 556482464 /nfs/dbraw/zinc/48/24/64/556482464.db2.gz UMLNRIXFHIHKBQ-UHFFFAOYSA-N 1 0 471.483 3.564 50 0 JHAARO COc1ccc(OC)c(-n2nc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)nc2-c2ccccc2)c1 ZINC000055104115 569590850 /nfs/dbraw/zinc/59/08/50/569590850.db2.gz BYWISTMHPUSQLR-UHFFFAOYSA-N 1 0 463.582 3.991 50 0 JHAARO COc1ccc(NC(=O)[C@H]2C[C@H](C(C)C)[NH2+][C@]23C(=O)Nc2ccc(Br)cc23)cc1 ZINC000057122085 569594581 /nfs/dbraw/zinc/59/45/81/569594581.db2.gz ANTSMUIYRJDMHY-JUXOCIIHSA-N 1 0 458.356 3.878 50 0 JHAARO Cc1cc(=O)c(C(=O)N[C@@H](C)C[N@H+]2C[C@H](C)C[C@H](C)C2)nn1-c1ccccc1C(F)(F)F ZINC000060015891 569608381 /nfs/dbraw/zinc/60/83/81/569608381.db2.gz FSLPRWVLGXBJGR-XHSDSOJGSA-N 1 0 450.505 3.656 50 0 JHAARO COc1cccc([C@H](CNC(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)[NH+]2CCCC2)c1 ZINC000032988480 569609867 /nfs/dbraw/zinc/60/98/67/569609867.db2.gz SSXPPNDAKAXHMC-QHCPKHFHSA-N 1 0 473.639 3.647 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1 ZINC000032995233 569610096 /nfs/dbraw/zinc/61/00/96/569610096.db2.gz XKSJZIPDQRFFPJ-HNNXBMFYSA-N 1 0 450.008 3.757 50 0 JHAARO Cc1cc2nc(C)c(=O)n(CCC(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)c2cc1C ZINC000033005717 569614548 /nfs/dbraw/zinc/61/45/48/569614548.db2.gz RIZCDKXJFJTRMV-UHFFFAOYSA-N 1 0 460.622 3.783 50 0 JHAARO COc1cc(NC(=O)N2CCC(CC(=O)NCC[N@H+](C)C3CCCCC3)CC2)cc(OC)c1OC ZINC000064846847 569638938 /nfs/dbraw/zinc/63/89/38/569638938.db2.gz QRJQIOVAABDYPH-UHFFFAOYSA-N 1 0 490.645 3.727 50 0 JHAARO O=C(NCC[NH+]1CCCC1)[C@H]1CCCN(c2ccc(Sc3ccc(Br)cc3)nn2)C1 ZINC000064860294 569639532 /nfs/dbraw/zinc/63/95/32/569639532.db2.gz NADSVTPBIVYNIJ-KRWDZBQOSA-N 1 0 490.471 3.819 50 0 JHAARO Cc1noc2nc(CCC(=O)NCCC[N@@H+]3CCc4ccccc4C3)nc(N3C[C@H](C)C[C@H](C)C3)c12 ZINC000065056760 569654253 /nfs/dbraw/zinc/65/42/53/569654253.db2.gz GWHRLDRXURZVQH-BGYRXZFFSA-N 1 0 490.652 3.906 50 0 JHAARO C[C@@H](C(=O)NCCC[N@H+](C)C1CCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000065061884 569655663 /nfs/dbraw/zinc/65/56/63/569655663.db2.gz HHFAZKBKLWTYAG-GOSISDBHSA-N 1 0 455.690 3.556 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@H]1CCCN(c2nc3c(s2)c(C)nn3-c2cccc(F)c2)C1 ZINC000065081058 569659851 /nfs/dbraw/zinc/65/98/51/569659851.db2.gz YUNCQQBTLPPAEG-SFHVURJKSA-N 1 0 472.634 3.994 50 0 JHAARO CC[NH+]1CCN(c2c(CN(CCOC)C(=O)CC(C)(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831839 569664306 /nfs/dbraw/zinc/66/43/06/569664306.db2.gz AJRHICHUXYPKBS-UHFFFAOYSA-N 1 0 473.637 3.873 50 0 JHAARO COc1ccc(-c2cc3n(n2)CCC(=O)N3Cc2ccc(C(=O)NCCC[NH+]3CCCC3)cc2)cc1 ZINC000035373841 569683824 /nfs/dbraw/zinc/68/38/24/569683824.db2.gz DMRBGUGAYVFDNB-UHFFFAOYSA-N 1 0 487.604 3.711 50 0 JHAARO CCC[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(Br)cc3F)[nH]c(=O)c2C1 ZINC000067291753 569685754 /nfs/dbraw/zinc/68/57/54/569685754.db2.gz VJULFXPSCXEZDI-UHFFFAOYSA-N 1 0 455.353 3.583 50 0 JHAARO Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2cc(N3CCCC3)[nH+]c(C)n2)CC1 ZINC000067612322 569688704 /nfs/dbraw/zinc/68/87/04/569688704.db2.gz XYKIKBOTASNISY-UHFFFAOYSA-N 1 0 466.973 3.964 50 0 JHAARO O=C(CN1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000035404445 569691613 /nfs/dbraw/zinc/69/16/13/569691613.db2.gz FCUILZYZSVYHRL-UHFFFAOYSA-N 1 0 473.596 3.881 50 0 JHAARO C[C@@H](NC(=O)C[NH+]1CCC(C(=O)NCCc2ccccc2F)CC1)c1ccc2c(c1)CCCC2 ZINC000069950980 569694352 /nfs/dbraw/zinc/69/43/52/569694352.db2.gz NRZGAQNKIUMNRK-HXUWFJFHSA-N 1 0 465.613 3.953 50 0 JHAARO Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[N@H+](CCC(=O)Nc3ccc4c(c3)CCC4)C2)cc1 ZINC000078729224 569706547 /nfs/dbraw/zinc/70/65/47/569706547.db2.gz QNACAUJBQUXBGM-FQEVSTJZSA-N 1 0 455.624 3.503 50 0 JHAARO CC[NH+]1CCN(c2ccc(F)cc2[C@H](C)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1 ZINC000078729543 569706582 /nfs/dbraw/zinc/70/65/82/569706582.db2.gz ZLNVGLDRDDDSNL-SFHVURJKSA-N 1 0 480.588 3.648 50 0 JHAARO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)c1ccc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 ZINC000085876641 569715870 /nfs/dbraw/zinc/71/58/70/569715870.db2.gz GVXSREFKHRCEHX-XUZZJYLKSA-N 1 0 488.588 3.587 50 0 biogenic JHAARO O=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035908083 569723905 /nfs/dbraw/zinc/72/39/05/569723905.db2.gz RELDWTWMSMMLHR-JAXLGGSGSA-N 1 0 451.533 3.606 50 0 JHAARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)N2CC[NH+](Cc3ccccc3)CC2)cc1Cl ZINC000096596341 569742413 /nfs/dbraw/zinc/74/24/13/569742413.db2.gz DRHKPHKFKXRKEJ-RUZDIDTESA-N 1 0 492.023 3.657 50 0 JHAARO O[C@H](COCc1ccc2c(c1)OCO2)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000096682219 569742830 /nfs/dbraw/zinc/74/28/30/569742830.db2.gz GQDPBEWQFUINBJ-VWLOTQADSA-N 1 0 460.574 3.700 50 0 JHAARO Cc1ccc(C(=O)N2CCN([C@@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)cc1 ZINC000036256864 569758788 /nfs/dbraw/zinc/75/87/88/569758788.db2.gz WEODNKSSRYCEDO-JYFHCDHNSA-N 1 0 468.686 3.692 50 0 JHAARO COc1cc2c(cc1OC)C[N@H+](Cc1coc(=O)c(C[NH+](C)Cc3ccccc3)c1[O-])CC2 ZINC000100796219 569770262 /nfs/dbraw/zinc/77/02/62/569770262.db2.gz OQQIXKYVDYWZBP-UHFFFAOYSA-N 1 0 450.535 3.553 50 0 biogenic JHAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000036648987 569779743 /nfs/dbraw/zinc/77/97/43/569779743.db2.gz DREPJCXUNDNXGA-HXUWFJFHSA-N 1 0 482.028 4.522 50 0 JHAARO Cc1sc2nc(CS[C@@H](C)C(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)[nH]c(=O)c2c1C ZINC000036697681 569780110 /nfs/dbraw/zinc/78/01/10/569780110.db2.gz BIYKOMTWKNFGHK-FUHWJXTLSA-N 1 0 456.637 3.614 50 0 JHAARO O=C(Cc1ccccc1)NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCC3)CC2)CC1 ZINC000037277336 569782293 /nfs/dbraw/zinc/78/22/93/569782293.db2.gz JRRBTTKVIRSOHF-UHFFFAOYSA-N 1 0 474.649 3.715 50 0 JHAARO COc1ccc(CN(C(=O)c2cccc(F)c2)c2ccc(CC(=O)NCC[NH+](C)C)cc2)cc1 ZINC000037279302 569782384 /nfs/dbraw/zinc/78/23/84/569782384.db2.gz JUHTUWFBRILFDY-UHFFFAOYSA-N 1 0 463.553 3.902 50 0 JHAARO C[NH+](C)CCNC(=O)c1ccc(Cn2ccs/c2=N\C(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000037436870 569790171 /nfs/dbraw/zinc/79/01/71/569790171.db2.gz IQMYDIQLZPDPOM-ROMGYVFFSA-N 1 0 477.417 3.937 50 0 JHAARO O=C(CCc1ccccc1)NC1CCN(c2ccccc2C(=O)NCC[NH+]2CCCCC2)CC1 ZINC000037524655 569793202 /nfs/dbraw/zinc/79/32/02/569793202.db2.gz ZGYFENAKUZPUQC-UHFFFAOYSA-N 1 0 462.638 3.620 50 0 JHAARO CC[NH+](CC)CCOc1ccccc1CNC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000040107638 569816315 /nfs/dbraw/zinc/81/63/15/569816315.db2.gz YDYFDSARTHPUJU-UHFFFAOYSA-N 1 0 455.643 3.746 50 0 JHAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CC[NH+](C)CC3)N2[C@H]1c1ccccc1F ZINC000102742165 569819374 /nfs/dbraw/zinc/81/93/74/569819374.db2.gz SWZHHJCYNGYGIH-QHCPKHFHSA-N 1 0 486.613 3.906 50 0 JHAARO COc1cc(OC)cc(C(=O)Nc2nc(C(=O)N(CC[NH+](C)C)Cc3ccccc3)cs2)c1 ZINC000040356082 569824143 /nfs/dbraw/zinc/82/41/43/569824143.db2.gz GYNZTTCKOZENPQ-UHFFFAOYSA-N 1 0 468.579 3.617 50 0 JHAARO CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NCCC[N@H+](C)Cc3ccccc3)cc21 ZINC000040450356 569828400 /nfs/dbraw/zinc/82/84/00/569828400.db2.gz MAIHZSJXTYUINP-UHFFFAOYSA-N 1 0 494.455 3.549 50 0 JHAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000103008199 569831630 /nfs/dbraw/zinc/83/16/30/569831630.db2.gz ZNQXQVBJFKGRBH-XRLCUDTISA-N 1 0 465.553 3.612 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 ZINC000040930162 569834672 /nfs/dbraw/zinc/83/46/72/569834672.db2.gz PPYCGMVOOFJLFQ-UHFFFAOYSA-N 1 0 459.594 3.729 50 0 JHAARO Cn1ccnc1C(=O)[C@@H]1CCCN(C(=O)CC[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3)C2)C1 ZINC000104360983 569845250 /nfs/dbraw/zinc/84/52/50/569845250.db2.gz TZDWTPRZPSGLDV-ILBGXUMGSA-N 1 0 472.589 3.867 50 0 JHAARO Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@@H](O)COC(C)C)C2CC2)c1 ZINC000105004315 569849604 /nfs/dbraw/zinc/84/96/04/569849604.db2.gz ATNLTCLREMWZCW-QPPBQGQZSA-N 1 0 472.651 3.812 50 0 JHAARO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc(C(=O)c2ccc(F)cc2)ccn1)C1CCCCC1 ZINC000143617494 569867674 /nfs/dbraw/zinc/86/76/74/569867674.db2.gz UGFVRQRAWJKTLV-WDNCENIBSA-N 1 0 494.611 3.788 50 0 JHAARO COCCCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169679359 569869618 /nfs/dbraw/zinc/86/96/18/569869618.db2.gz WXTCJYURTFLLIO-GGAORHGYSA-N 1 0 479.518 3.860 50 0 JHAARO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1CCCN(c2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)C1 ZINC000245343216 570067251 /nfs/dbraw/zinc/06/72/51/570067251.db2.gz IGSFJMXUABLDNA-ZEQRLZLVSA-N 1 0 487.648 3.570 50 0 JHAARO Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000247878222 570070448 /nfs/dbraw/zinc/07/04/48/570070448.db2.gz PTYYGYVGYINSFO-OSJYTEGDSA-N 1 0 456.329 3.733 50 0 JHAARO COc1ccc([C@H]2[C@@H](C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 ZINC000253411214 570097706 /nfs/dbraw/zinc/09/77/06/570097706.db2.gz OILQJUJLILEBSB-QKDIEKDRSA-N 1 0 461.606 3.986 50 0 biogenic JHAARO O=C(NC1CCCC1)c1ccc(N2CCC([NH2+]CCc3nc4ccccc4c(=O)[nH]3)CC2)cc1 ZINC000299759518 570174519 /nfs/dbraw/zinc/17/45/19/570174519.db2.gz TVTVYSINBCZAPL-UHFFFAOYSA-N 1 0 459.594 3.809 50 0 JHAARO CC(C)C[N@@H+]1CC[C@H](CN(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(Cc3cccs3)C2=O)C1 ZINC000299762148 570174707 /nfs/dbraw/zinc/17/47/07/570174707.db2.gz RQARSKOANCXBOJ-JIPXPUAJSA-N 1 0 481.662 3.771 50 0 JHAARO COC(=O)c1sc2nc(C[NH+]3CCC(CO)CC3)ccc2c1NC(=O)C1(c2ccccc2)CC1 ZINC000299778737 570176388 /nfs/dbraw/zinc/17/63/88/570176388.db2.gz NZVCFEHSMTVAER-UHFFFAOYSA-N 1 0 479.602 3.958 50 0 JHAARO C[C@H](NC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CC[NH+](C)CC1)c1nccs1 ZINC000299799503 570177302 /nfs/dbraw/zinc/17/73/02/570177302.db2.gz SARARQXMJSRUKG-SFHVURJKSA-N 1 0 468.598 3.953 50 0 JHAARO CC[NH+](CC)CCOC(=O)c1ccc2nc(NC(=O)c3ccc(OC(C)=O)cc3)sc2c1 ZINC000003100844 194225890 /nfs/dbraw/zinc/22/58/90/194225890.db2.gz RWDDSUHVNZGILZ-UHFFFAOYSA-N 1 0 455.536 3.973 50 0 JHAARO C[NH+](C)C[C@H]1CCn2cc(c3ccccc32)C2=C(c3cn(c4ccccc34)CCO1)C(=O)NC2=O ZINC000003812169 194361551 /nfs/dbraw/zinc/36/15/51/194361551.db2.gz ZCBUQCWBWNUWSU-GOSISDBHSA-N 1 0 468.557 3.514 50 0 in-vitro JHAARO CC[NH+](CC)CCNC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000004001690 194368400 /nfs/dbraw/zinc/36/84/00/194368400.db2.gz LHFHPCWQLUDMAB-UHFFFAOYSA-N 1 0 472.655 3.858 50 0 JHAARO COc1ccc(CCNC(=O)c2cnn(-c3ccc(C)cc3C)c2C2CC[NH2+]CC2)c(OC)c1 ZINC000009227504 194614451 /nfs/dbraw/zinc/61/44/51/194614451.db2.gz DJOZETRCIJRGFU-UHFFFAOYSA-N 1 0 462.594 3.946 50 0 JHAARO COc1ccc(CCN(C)C(=O)[C@H]2CCC[N@H+](Cc3cc(OC)c(OC)c(OC)c3)C2)cc1OC ZINC000009933449 195025358 /nfs/dbraw/zinc/02/53/58/195025358.db2.gz ZSVFHKDJJXZKOL-NRFANRHFSA-N 1 0 486.609 3.643 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)[NH+]2CCCCC2)cc1 ZINC000012696909 195090270 /nfs/dbraw/zinc/09/02/70/195090270.db2.gz UXBLCNRSCQSBRH-VWLOTQADSA-N 1 0 485.650 3.745 50 0 JHAARO Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)cc2)cc1 ZINC000012746243 195102634 /nfs/dbraw/zinc/10/26/34/195102634.db2.gz SINWPURSEGOQNU-QHCPKHFHSA-N 1 0 455.555 3.968 50 0 JHAARO CCC[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC)Cc1ccccc1 ZINC000012767676 195115000 /nfs/dbraw/zinc/11/50/00/195115000.db2.gz UFJFTJGXZVNMSJ-UHFFFAOYSA-N 1 0 459.612 3.721 50 0 JHAARO COc1ccc(-c2nn(-c3ccccc3)cc2C[NH+]2CCC(N3CCOCC3)CC2)c(F)c1 ZINC000012835403 195151459 /nfs/dbraw/zinc/15/14/59/195151459.db2.gz OZLHVROHTXIDIM-UHFFFAOYSA-N 1 0 450.558 3.984 50 0 JHAARO COc1cc(C[N@H+]2CCc3nnc(CNC(=O)c4ccccc4)n3CC2)ccc1OCc1ccccc1 ZINC000020776742 195224174 /nfs/dbraw/zinc/22/41/74/195224174.db2.gz XJZOMMGOMRAGKQ-UHFFFAOYSA-N 1 0 497.599 3.854 50 0 JHAARO CC1=C(C(=O)Nc2ccccc2C(=O)NCCCN2CC[NH+](C3CCCCC3)CC2)SCCO1 ZINC000020919186 195247159 /nfs/dbraw/zinc/24/71/59/195247159.db2.gz BRCIAWALKRWVTC-UHFFFAOYSA-N 1 0 486.682 3.690 50 0 JHAARO Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(C)n1C ZINC000020989955 195261802 /nfs/dbraw/zinc/26/18/02/195261802.db2.gz LBGLLZSCWCQYGK-UHFFFAOYSA-N 1 0 486.682 3.601 50 0 JHAARO COc1cc(CNC(=O)N[C@@H](CN(C)C2CC[NH+](C)CC2)c2ccccc2)ccc1OC(F)F ZINC000058152977 195367249 /nfs/dbraw/zinc/36/72/49/195367249.db2.gz IZSRTBJLJQMZTL-NRFANRHFSA-N 1 0 476.568 3.863 50 0 JHAARO O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000059279568 195396648 /nfs/dbraw/zinc/39/66/48/195396648.db2.gz WKZORLLENLATMV-UHFFFAOYSA-N 1 0 456.546 3.551 50 0 JHAARO CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@]21O ZINC000059410361 195399183 /nfs/dbraw/zinc/39/91/83/195399183.db2.gz ZIXDIMQUKHSJHV-WLQIYCTRSA-N 1 0 477.045 3.740 50 0 biogenic JHAARO Cc1ccc(CN(Cc2nc(C(=O)NCC[NH+](C)C)co2)Cc2ccc3c(c2)OCO3)c(C)c1 ZINC000096280050 130024947 /nfs/dbraw/zinc/02/49/47/130024947.db2.gz GCNGFQXYGNGENB-UHFFFAOYSA-N 1 0 464.566 3.514 50 0 JHAARO CC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@@H+]4[C@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1 ZINC000043732506 518345322 /nfs/dbraw/zinc/34/53/22/518345322.db2.gz MSJUEEZMEODLOC-IVAOSVALSA-N 1 0 453.336 3.977 50 0 JHAARO CC(C)CC[C@@]1(C2CCN(C(=O)C=Cc3ccc(Cl)cc3)CC2)NC(=O)N(CC[NH+](C)C)C1=O ZINC000014882000 519688167 /nfs/dbraw/zinc/68/81/67/519688167.db2.gz BTSUUFCWBHTAKC-ZRFNAWPJSA-N 1 0 489.060 3.880 50 0 JHAARO CC(C)C[N@H+]1C[C@H](C(=O)Nc2ccc3c(c2)CCC3)C[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000014744622 519732430 /nfs/dbraw/zinc/73/24/30/519732430.db2.gz JEQGWHIJSYIIQV-XZOQPEGZSA-N 1 0 477.605 3.753 50 0 JHAARO CC(C)OC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)CC1CC1 ZINC000036310185 519771946 /nfs/dbraw/zinc/77/19/46/519771946.db2.gz BJPMZBVDTOYAQI-URXFXBBRSA-N 1 0 490.641 3.890 50 0 JHAARO CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033881 519838851 /nfs/dbraw/zinc/83/88/51/519838851.db2.gz SXRKSRZDNQCVIU-UHFFFAOYSA-N 1 0 492.645 3.950 50 0 JHAARO CCC[NH+]1CCN(CCCNC(=O)[C@H]2CCCN(c3nc4c(cc(C)cc4C)s3)C2)CC1 ZINC000020383925 519858018 /nfs/dbraw/zinc/85/80/18/519858018.db2.gz OUWRPEMAFFPIFW-NRFANRHFSA-N 1 0 457.688 3.663 50 0 JHAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1 ZINC000033260099 520609229 /nfs/dbraw/zinc/60/92/29/520609229.db2.gz OFFUDRPGFWHJFZ-UHFFFAOYSA-N 1 0 470.021 3.509 50 0 JHAARO CCOc1ccc(CCNC(=O)c2sc3ncnc(N4CC[NH+](CC)CC4)c3c2C)cc1OCC ZINC000033048350 520954082 /nfs/dbraw/zinc/95/40/82/520954082.db2.gz BDVNPOLWTZXCKD-UHFFFAOYSA-N 1 0 497.665 3.912 50 0 JHAARO CCCc1c(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 ZINC000012244828 521333876 /nfs/dbraw/zinc/33/38/76/521333876.db2.gz MDIAXNQFHBPQAV-FCHUYYIVSA-N 1 0 479.621 3.881 50 0 JHAARO CCN(Cc1ccccc1)C(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121030 521369768 /nfs/dbraw/zinc/36/97/68/521369768.db2.gz LMVVOZZESSQHOH-UHFFFAOYSA-N 1 0 492.645 3.868 50 0 JHAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+]([C@@H](C)CCc1ccc(O)cc1)CC2 ZINC000014532151 521526685 /nfs/dbraw/zinc/52/66/85/521526685.db2.gz XXXZJKABALQTPZ-NRFANRHFSA-N 1 0 464.610 3.860 50 0 JHAARO CCOC(=O)c1cnn(-c2ccc(C(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc2)c1N ZINC000021652109 521578476 /nfs/dbraw/zinc/57/84/76/521578476.db2.gz LBBPHXTVQYEJDV-UHFFFAOYSA-N 1 0 496.011 3.927 50 0 JHAARO CCCn1c2ccccc2c2cnn(CC(=O)NCC3CC[NH+](Cc4ccc(F)cc4)CC3)c(=O)c21 ZINC000008591105 521637932 /nfs/dbraw/zinc/63/79/32/521637932.db2.gz FSRNHTSZVZQOLM-UHFFFAOYSA-N 1 0 489.595 3.929 50 0 JHAARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)COc4ccc(Cl)c(C)c4)ccc3n2C)CC1 ZINC000022804433 521689575 /nfs/dbraw/zinc/68/95/75/521689575.db2.gz LMLMXRJFVRGLQS-UHFFFAOYSA-N 1 0 455.990 3.690 50 0 JHAARO COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CC[N@@H+]([C@@H](C)CCc1ccc(OC)cc1)CC2 ZINC000014982728 521774939 /nfs/dbraw/zinc/77/49/39/521774939.db2.gz OBWYOAZTIYWYKQ-IBGZPJMESA-N 1 0 468.594 3.844 50 0 JHAARO COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CC[N@@H+](CCC1=C(C)CCCC1(C)C)CC2 ZINC000012242627 522018998 /nfs/dbraw/zinc/01/89/98/522018998.db2.gz ORVWOTJNOWYVRN-UHFFFAOYSA-N 1 0 495.668 3.648 50 0 JHAARO COc1cc2c(cc1OC)[C@H]1[C@H](C(=O)NCCC[NH+]3CCCCCC3)c3ccccc3C(=O)N1CC2 ZINC000008661507 523053395 /nfs/dbraw/zinc/05/33/95/523053395.db2.gz DEZABVZIBIRLPL-SXOMAYOGSA-N 1 0 491.632 3.923 50 0 JHAARO COCc1nnc(C(=O)Nc2ccc(C(=O)NCC3CC[NH+](Cc4ccc(C)cc4)CC3)cc2)s1 ZINC000033032157 523249376 /nfs/dbraw/zinc/24/93/76/523249376.db2.gz HFTUMMGMZLHZCH-UHFFFAOYSA-N 1 0 493.633 3.887 50 0 JHAARO COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1c(F)cccc1Cl)CC2 ZINC000014744584 523289709 /nfs/dbraw/zinc/28/97/09/523289709.db2.gz ZZZIACUPIZCEDA-UHFFFAOYSA-N 1 0 474.964 3.710 50 0 JHAARO COc1ccc(-c2noc3ncnc(N4CCC(C(=O)NCC[N@@H+]5CCCC[C@H]5C)CC4)c32)cc1 ZINC000033084950 523305291 /nfs/dbraw/zinc/30/52/91/523305291.db2.gz IEPBFPDRPDWUMW-GOSISDBHSA-N 1 0 478.597 3.500 50 0 JHAARO CCn1nc(C)c(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)c1C ZINC000012244918 523642463 /nfs/dbraw/zinc/64/24/63/523642463.db2.gz TXKHNKLMTBIELS-RPWUZVMVSA-N 1 0 456.656 3.603 50 0 JHAARO CCc1ccc(-c2cc3n(n2)C[C@@](C)(C(=O)NC2CCCCC2)N(CC[NH+]2CCCC2)C3=O)cc1 ZINC000021852998 523855195 /nfs/dbraw/zinc/85/51/95/523855195.db2.gz YQKVRXNCUNOWEQ-NDEPHWFRSA-N 1 0 477.653 3.872 50 0 JHAARO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](Cc2c[nH]nc2-c2ccccc2)CC3)cc1 ZINC000014754259 523945454 /nfs/dbraw/zinc/94/54/54/523945454.db2.gz LTMJUDFUTKONON-UHFFFAOYSA-N 1 0 473.577 3.557 50 0 JHAARO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](Cc2c[nH]nc2-c2ccc(F)cc2)CC3)cc1 ZINC000014753513 523945632 /nfs/dbraw/zinc/94/56/32/523945632.db2.gz ZZOBCXXBOQJBFH-UHFFFAOYSA-N 1 0 491.567 3.696 50 0 JHAARO CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@H]([NH2+]C1CCN(Cc3ccccc3)CC1)CC2 ZINC000014732436 524032227 /nfs/dbraw/zinc/03/22/27/524032227.db2.gz USJZFPMKIFANFR-RUZDIDTESA-N 1 0 471.649 3.745 50 0 JHAARO CN1c2ccccc2[C@@]2(C1=O)[C@H](C(=O)Nc1ccc(Br)cc1F)C[C@H]1CCC[N@@H+]12 ZINC000036146265 524035856 /nfs/dbraw/zinc/03/58/56/524035856.db2.gz PLFGFYKBRYRNEN-RQVMVGKASA-N 1 0 458.331 3.883 50 0 biogenic JHAARO COc1ccc(C[N@H+]2CCc3nnc(CNC(=O)c4c(F)cccc4F)n3CC2)c2ccccc12 ZINC000014884128 524039462 /nfs/dbraw/zinc/03/94/62/524039462.db2.gz SSOIDLFLAIEZSK-UHFFFAOYSA-N 1 0 477.515 3.706 50 0 JHAARO Cc1ccc(C)c(C[NH+]2CCC(CNC(=O)Cn3ncc4c5ccccc5[nH]c4c3=O)CC2)c1 ZINC000008591328 524100127 /nfs/dbraw/zinc/10/01/27/524100127.db2.gz WFHOBLZQTNMALR-UHFFFAOYSA-N 1 0 457.578 3.523 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)CCC(=O)N3C[C@H](C)Oc4ccccc43)CC2)c1 ZINC000020466290 524125949 /nfs/dbraw/zinc/12/59/49/524125949.db2.gz OXBRHBQTQFEJOF-QHCPKHFHSA-N 1 0 478.637 3.526 50 0 JHAARO Cc1cccc(CNC(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1 ZINC000033034354 524428488 /nfs/dbraw/zinc/42/84/88/524428488.db2.gz OXLOEGSYSUZAQK-UHFFFAOYSA-N 1 0 499.036 3.789 50 0 JHAARO C[C@H]1CCc2c(sc3nc(CCC(=O)NC4CC[NH+](Cc5ccccc5)CC4)[nH]c(=O)c32)C1 ZINC000021882428 524437985 /nfs/dbraw/zinc/43/79/85/524437985.db2.gz LWCTYYRGXZFRFV-KRWDZBQOSA-N 1 0 464.635 3.823 50 0 JHAARO Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2C[C@@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2ccccc23)CC1 ZINC000020512893 524733631 /nfs/dbraw/zinc/73/36/31/524733631.db2.gz QJWNJKHSANGATK-HEKZAOSPSA-N 1 0 464.997 3.629 50 0 biogenic JHAARO Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@H](O)COC(C)C)C2CC2)c1 ZINC000036309473 524758922 /nfs/dbraw/zinc/75/89/22/524758922.db2.gz ATNLTCLREMWZCW-XUZZJYLKSA-N 1 0 472.651 3.812 50 0 JHAARO C[C@@H](Cc1ccc2c(c1)OCO2)C[NH+]1CCC2(C[C@@H]2C(=O)NCCc2nc3ccccc3n2C)CC1 ZINC000012242577 524899105 /nfs/dbraw/zinc/89/91/05/524899105.db2.gz UGEMCZGDBJGXKP-RBBKRZOGSA-N 1 0 488.632 3.942 50 0 JHAARO Cc1ccccc1-c1cccc(C[N@H+]2CCc3nnc(CCNC(=O)c4ccoc4)n3CC2)c1 ZINC000014878818 525005595 /nfs/dbraw/zinc/00/55/95/525005595.db2.gz NRIOQCRAOBDVFI-UHFFFAOYSA-N 1 0 455.562 3.877 50 0 JHAARO CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000010895143 525219284 /nfs/dbraw/zinc/21/92/84/525219284.db2.gz ZKGGBRIHDFTSIR-UHFFFAOYSA-N 1 0 464.591 3.633 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCC[NH+]4CCCCCC4)CC3)[nH]c2c1 ZINC000046125073 525620121 /nfs/dbraw/zinc/62/01/21/525620121.db2.gz HZYWDMBXGCMBRL-UHFFFAOYSA-N 1 0 454.615 3.801 50 0 JHAARO Cc1ccc2c(c1)[C@@]1([NH2+][C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000015972856 526196022 /nfs/dbraw/zinc/19/60/22/526196022.db2.gz LLJXKGUBFDFFLN-ANARSLNQSA-N 1 0 494.526 3.783 50 0 JHAARO Cc1ccc2c(c1)[C@@]1([NH2+][C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]31)C(=O)N2 ZINC000015972674 526196114 /nfs/dbraw/zinc/19/61/14/526196114.db2.gz GMLSCHCUVBEPDH-YTEUAAESSA-N 1 0 490.563 3.952 50 0 JHAARO O[C@H](COc1ccc(Br)cc1Br)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022836306 526289748 /nfs/dbraw/zinc/28/97/48/526289748.db2.gz GHRVFJFVENJZOZ-SFHVURJKSA-N 1 0 484.232 3.769 50 0 JHAARO O=C(C1CCN(c2[nH+]ccc3c2ccn3Cc2ccccc2)CC1)N1CCC2(CC1)OCCO2 ZINC000033173958 526308067 /nfs/dbraw/zinc/30/80/67/526308067.db2.gz UCJUFCZPDHUGCM-UHFFFAOYSA-N 1 0 460.578 3.667 50 0 JHAARO O=C(CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000033254527 526367681 /nfs/dbraw/zinc/36/76/81/526367681.db2.gz FQBGCFOWBXCMLN-UHFFFAOYSA-N 1 0 483.678 3.548 50 0 JHAARO Cc1nc(-c2ccc3c(c2)n(CC(=O)NC2CC[NH+](Cc4ccccc4)CC2)c(=O)n3C(C)C)no1 ZINC000033306860 526579810 /nfs/dbraw/zinc/57/98/10/526579810.db2.gz XUXKBWWXYLVJNH-UHFFFAOYSA-N 1 0 488.592 3.523 50 0 JHAARO Cc1nc(-c2ccccc2Cl)nc2sc(C(=O)N3CCOCC3)c(OCC[NH+](C)C)c21 ZINC000012323501 526606675 /nfs/dbraw/zinc/60/66/75/526606675.db2.gz UFDGNCZWMSKRHA-UHFFFAOYSA-N 1 0 460.987 3.733 50 0 JHAARO O=C(CCn1c(=O)c2cccn2c2cccnc21)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020512755 526666649 /nfs/dbraw/zinc/66/66/49/526666649.db2.gz VBNMAANJBNKVSH-UHFFFAOYSA-N 1 0 471.605 3.500 50 0 JHAARO O=C(c1nc2ccc(Cl)cn2c1C[NH2+]CCc1cscn1)N1CCc2ccccc2C1 ZINC000019794926 526918026 /nfs/dbraw/zinc/91/80/26/526918026.db2.gz IYGCKBAMSRJOPC-UHFFFAOYSA-N 1 0 451.983 3.975 50 0 JHAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3cccc(O)c3)CC2)N1Cc1ccccc1 ZINC000014749479 527039475 /nfs/dbraw/zinc/03/94/75/527039475.db2.gz WQZLJDNHXHWVAR-UHFFFAOYSA-N 1 0 456.546 3.786 50 0 JHAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCc2cccc(F)c2)C[N@H+](Cc2ccncc2)C1 ZINC000014743483 527204512 /nfs/dbraw/zinc/20/45/12/527204512.db2.gz SGJIMSRMQWRSPC-LEWJYISDSA-N 1 0 464.516 3.753 50 0 JHAARO Cc1nn(C)c(C)c1C[N@H+](C1CC1)[C@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 ZINC000014990169 527627171 /nfs/dbraw/zinc/62/71/71/527627171.db2.gz SMOVUYCJDORDBN-IBGZPJMESA-N 1 0 458.990 3.965 50 0 JHAARO O=C(NCCCN1CCOCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](Cc2ccccc2)C1 ZINC000014750078 527670443 /nfs/dbraw/zinc/67/04/43/527670443.db2.gz QRIHGAOTNGFYJB-LBNVMWSVSA-N 1 0 491.676 3.531 50 0 JHAARO CCOC(=O)c1c2ccc(Br)c(OC[C@H](O)C[NH+](CC)CC)c2sc1NC(C)=O ZINC000008397262 554572156 /nfs/dbraw/zinc/57/21/56/554572156.db2.gz NCLPRVKNBJKYKM-CYBMUJFWSA-N 1 0 487.416 3.880 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)[NH+]2CCCC2)cc1 ZINC000009127790 554923462 /nfs/dbraw/zinc/92/34/62/554923462.db2.gz UMOBMKQGMKEBDC-XMMPIXPASA-N 1 0 485.650 3.745 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 ZINC000009211256 554981281 /nfs/dbraw/zinc/98/12/81/554981281.db2.gz WUALZEBIUGLYJJ-UHFFFAOYSA-N 1 0 487.652 3.550 50 0 JHAARO COc1ccc(-n2ncc(C(=O)NCC[NH+]3CCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000009228085 555001627 /nfs/dbraw/zinc/00/16/27/555001627.db2.gz DCUZZYWBRZWCDP-UHFFFAOYSA-N 1 0 497.640 3.821 50 0 JHAARO CCOc1cc(C(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)cc(OCC)c1OCC ZINC000009289098 555063368 /nfs/dbraw/zinc/06/33/68/555063368.db2.gz FMKVALWPCDRLMW-UHFFFAOYSA-N 1 0 485.581 3.673 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1 ZINC000009432649 555202082 /nfs/dbraw/zinc/20/20/82/555202082.db2.gz ABXMRROWEAHJAX-XZOQPEGZSA-N 1 0 457.640 3.913 50 0 JHAARO C[C@H](O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)cc2)cc1 ZINC000009464737 555237650 /nfs/dbraw/zinc/23/76/50/555237650.db2.gz SSGOFFMNGABWLI-IBGZPJMESA-N 1 0 494.617 3.545 50 0 JHAARO Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCC[NH+]3CCCCCC3)CC2)c1C ZINC000009515877 555307229 /nfs/dbraw/zinc/30/72/29/555307229.db2.gz BRGAOJYNLUPSGE-UHFFFAOYSA-N 1 0 463.688 3.703 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21 ZINC000009528769 555322557 /nfs/dbraw/zinc/32/25/57/555322557.db2.gz LYCFOZYXVTVABL-XMMPIXPASA-N 1 0 482.028 3.593 50 0 JHAARO O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000013479821 555403234 /nfs/dbraw/zinc/40/32/34/555403234.db2.gz DFUYPIJGFLCHND-UHFFFAOYSA-N 1 0 455.558 3.970 50 0 JHAARO COc1ccc(NC(=O)C[N@H+](C)[C@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCCC1 ZINC000009593764 555409324 /nfs/dbraw/zinc/40/93/24/555409324.db2.gz KQZKVJSWZONYFR-QFIPXVFZSA-N 1 0 471.623 3.818 50 0 JHAARO CCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1 ZINC000009603897 555430647 /nfs/dbraw/zinc/43/06/47/555430647.db2.gz ONWYVDVJIPGFQL-UHFFFAOYSA-N 1 0 486.663 3.852 50 0 JHAARO COc1ccc(C)c2sc(N(CCC[NH+](C)C)C(=O)CS(=O)(=O)c3ccc(C)cc3)nc21 ZINC000009707993 555432092 /nfs/dbraw/zinc/43/20/92/555432092.db2.gz MGDUGIAJXMAPCU-UHFFFAOYSA-N 1 0 475.636 3.680 50 0 JHAARO O=C(CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009712087 555435466 /nfs/dbraw/zinc/43/54/66/555435466.db2.gz CQBLTKNYCSJGHH-UHFFFAOYSA-N 1 0 483.556 3.545 50 0 JHAARO Cc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1NC(=O)C1=CSCCO1 ZINC000009739729 555471338 /nfs/dbraw/zinc/47/13/38/555471338.db2.gz AEHYWEWVEZABRW-UHFFFAOYSA-N 1 0 451.592 3.933 50 0 JHAARO CC[NH+](CC)CCn1c2c(c(SCC(=O)Nc3ccccc3C(F)(F)F)nc1=O)CCC2 ZINC000009745415 555476718 /nfs/dbraw/zinc/47/67/18/555476718.db2.gz DIIPWMKRTVBIPF-UHFFFAOYSA-N 1 0 468.545 3.823 50 0 JHAARO CC[NH+](CC)CCCn1c2c(c(SCC(=O)Nc3nc4ccccc4s3)nc1=O)CCC2 ZINC000009746224 555478155 /nfs/dbraw/zinc/47/81/55/555478155.db2.gz LKKUWFREDAXTHV-UHFFFAOYSA-N 1 0 471.652 3.804 50 0 JHAARO C[NH+](C)CCN(Cc1ccccc1)C(=O)[C@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O ZINC000009763235 555488640 /nfs/dbraw/zinc/48/86/40/555488640.db2.gz OXHSELAUQZOYDQ-QHCPKHFHSA-N 1 0 496.405 3.625 50 0 JHAARO O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000009817681 555522419 /nfs/dbraw/zinc/52/24/19/555522419.db2.gz OBQQXVSSEBPGQQ-NRFANRHFSA-N 1 0 461.653 3.880 50 0 JHAARO Cc1cc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c2c(n1)onc2-c1ccc2c(c1)OCO2 ZINC000013641812 555547909 /nfs/dbraw/zinc/54/79/09/555547909.db2.gz NBMKSZDOHGYNBF-UHFFFAOYSA-N 1 0 471.517 3.931 50 0 JHAARO COC(=O)c1ccc(CN2CC[C@H](N3CC[NH+]([C@H]4CCc5ccccc5C4)CC3)CCC2=O)cc1 ZINC000019938888 555557261 /nfs/dbraw/zinc/55/72/61/555557261.db2.gz TVZFFLROFCOLCE-SXOMAYOGSA-N 1 0 475.633 3.529 50 0 JHAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C/C=C\c3ccccc3)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000009972123 555571453 /nfs/dbraw/zinc/57/14/53/555571453.db2.gz OURVWVSOGZDWRJ-WCDKWRCFSA-N 1 0 477.564 3.735 50 0 JHAARO CC1CC[NH+](CCCNC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CC1 ZINC000009986800 555585728 /nfs/dbraw/zinc/58/57/28/555585728.db2.gz GJIRZLJPIHGTJN-UHFFFAOYSA-N 1 0 455.624 3.680 50 0 JHAARO CCOC(=O)Cc1csc(NC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000020167770 555678006 /nfs/dbraw/zinc/67/80/06/555678006.db2.gz VNNMFRWJBPWKHI-UHFFFAOYSA-N 1 0 478.618 3.594 50 0 JHAARO Cc1ccc2oc(=O)c3cc(C(=O)NCCN4CC[NH+](Cc5ccccc5)CC4)sc3c2c1 ZINC000020286374 555755157 /nfs/dbraw/zinc/75/51/57/555755157.db2.gz XIJGXBODOZSIBC-UHFFFAOYSA-N 1 0 461.587 3.864 50 0 JHAARO O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000011599165 555789278 /nfs/dbraw/zinc/78/92/78/555789278.db2.gz KEFSZFPOQJXORS-KRWDZBQOSA-N 1 0 454.596 3.732 50 0 JHAARO Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCC(C(=O)NCCC[NH+]3CCCCC3)CC1)nnc2C ZINC000020564337 555817417 /nfs/dbraw/zinc/81/74/17/555817417.db2.gz XPKUZJUMXOEMND-UHFFFAOYSA-N 1 0 489.668 3.949 50 0 JHAARO Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCC(C(=O)NCCC[NH+]3CCCC3)CC1)nnc2C ZINC000020564340 555817433 /nfs/dbraw/zinc/81/74/33/555817433.db2.gz MTCOJZRCPDEPLE-UHFFFAOYSA-N 1 0 475.641 3.559 50 0 JHAARO CCOC(=O)[C@@H]1CCCC[N@@H+]1C1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 ZINC000011785488 555818005 /nfs/dbraw/zinc/81/80/05/555818005.db2.gz CXAJBJHVPKTVBP-DEOSSOPVSA-N 1 0 493.604 3.732 50 0 JHAARO COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](C[C@H](C)c1ccccc1)CC2 ZINC000014533130 555821299 /nfs/dbraw/zinc/82/12/99/555821299.db2.gz HLEWTFZJNDGGLV-QFIPXVFZSA-N 1 0 464.610 3.563 50 0 JHAARO Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)c1 ZINC000020572313 555823788 /nfs/dbraw/zinc/82/37/88/555823788.db2.gz CLFFACUDHRYEBL-GBXYDCMPSA-N 1 0 494.526 3.783 50 0 JHAARO COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CC[N@H+](CCCc2ccccc2)C3)c1 ZINC000014535840 555824668 /nfs/dbraw/zinc/82/46/68/555824668.db2.gz LPQKFZRFDZGOIE-XMMPIXPASA-N 1 0 488.632 3.528 50 0 JHAARO COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CC[NH+](Cc2ccccn2)CC3)cc1 ZINC000014537216 555826764 /nfs/dbraw/zinc/82/67/64/555826764.db2.gz SSJVSIWKMVVLOW-UHFFFAOYSA-N 1 0 450.583 3.588 50 0 JHAARO Cc1nc(-c2ccccc2)[nH]c1C(=O)N1CCC[C@@H](CCC(=O)N(C)C2CC[NH+](C)CC2)C1 ZINC000011819158 555831213 /nfs/dbraw/zinc/83/12/13/555831213.db2.gz CDVBMAXWDJYEHO-FQEVSTJZSA-N 1 0 451.615 3.570 50 0 JHAARO Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)N(Cc3c(F)cccc3Cl)C2)n1 ZINC000011871858 555847109 /nfs/dbraw/zinc/84/71/09/555847109.db2.gz OFIYATQJRKMEDP-GCJKJVERSA-N 1 0 492.064 3.785 50 0 JHAARO CCC(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3cc(OC)ccc3OC)CC2)[C@H]1OCCOC ZINC000011880765 555849032 /nfs/dbraw/zinc/84/90/32/555849032.db2.gz VSFPVKBKEMEDBN-SXOMAYOGSA-N 1 0 482.621 3.850 50 0 JHAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+]Cc4ccc5ncccc5c4)CC3)cc2)CC1 ZINC000015007368 555851857 /nfs/dbraw/zinc/85/18/57/555851857.db2.gz OMWGNSCRAKSGQW-UHFFFAOYSA-N 1 0 457.622 3.771 50 0 JHAARO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)C1 ZINC000015007383 555851959 /nfs/dbraw/zinc/85/19/59/555851959.db2.gz YEEKJLUBYLJZJZ-NRFANRHFSA-N 1 0 456.594 3.862 50 0 JHAARO C[C@H](CNC(=O)Cn1cnc2ccccc21)Oc1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000011913077 555862754 /nfs/dbraw/zinc/86/27/54/555862754.db2.gz BFEQNIWZDFWXHH-HSZRJFAPSA-N 1 0 483.616 3.942 50 0 JHAARO COCCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1cccc(OC(F)(F)F)c1)C3 ZINC000015068874 555868809 /nfs/dbraw/zinc/86/88/09/555868809.db2.gz KXNJLGJGTUCMKX-CQSZACIVSA-N 1 0 453.486 3.650 50 0 JHAARO Cc1cccc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CC[NH+](C)C)C3=O)CC2)c1C ZINC000012038122 555891345 /nfs/dbraw/zinc/89/13/45/555891345.db2.gz BTKOJBNOCDVLKD-LJAQVGFWSA-N 1 0 490.648 3.641 50 0 JHAARO Cc1ccc(C)c(N2CCN(C(=O)CC[C@H]3CN(Cc4cccnc4)CC[C@H]3[NH+](C)C)CC2)c1 ZINC000012038820 555891689 /nfs/dbraw/zinc/89/16/89/555891689.db2.gz TZZVLUXYPPNMPU-IZZNHLLZSA-N 1 0 463.670 3.580 50 0 JHAARO CCOc1cc(C[NH+]2CCC([C@]3(CC)NC(=O)N(CCc4scnc4C)C3=O)CC2)ccc1O ZINC000012042142 555894771 /nfs/dbraw/zinc/89/47/71/555894771.db2.gz WRYAATDNWVQTQX-VWLOTQADSA-N 1 0 486.638 3.711 50 0 JHAARO CCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc32)c1C[NH2+]C1CCN(C(=O)OCC)CC1 ZINC000012243315 555946716 /nfs/dbraw/zinc/94/67/16/555946716.db2.gz BYLQASAHGUJPMC-UHFFFAOYSA-N 1 0 485.972 3.961 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000015681240 555950318 /nfs/dbraw/zinc/95/03/18/555950318.db2.gz ILKKCUBPMAUNBB-QFIPXVFZSA-N 1 0 488.636 3.506 50 0 JHAARO Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)NCC1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000015727795 555966761 /nfs/dbraw/zinc/96/67/61/555966761.db2.gz WLSWOQISTGLYHO-UHFFFAOYSA-N 1 0 484.000 3.663 50 0 JHAARO NC(=O)CCn1c(C2CC2)nn(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1=S ZINC000022912538 555968045 /nfs/dbraw/zinc/96/80/45/555968045.db2.gz KDWVPYWYOHCHHZ-UHFFFAOYSA-N 1 0 476.650 3.532 50 0 JHAARO C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)NCC3CC[NH+](Cc4cccc(F)c4)CC3)ccc2S1 ZINC000015730982 555973488 /nfs/dbraw/zinc/97/34/88/555973488.db2.gz BJYKKJVVVIJERK-MRXNPFEDSA-N 1 0 477.627 3.839 50 0 JHAARO C[C@@H]([NH2+][C@@H](C)c1ccc(-n2ccnc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012532435 556002634 /nfs/dbraw/zinc/00/26/34/556002634.db2.gz YLAWPHFNAPVCBL-VQTJNVASSA-N 1 0 481.622 3.725 50 0 JHAARO O=C(CN1c2ccccc2-n2cccc2SCC1=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000015784813 556003437 /nfs/dbraw/zinc/00/34/37/556003437.db2.gz BHYVKJKQTYIHFF-UHFFFAOYSA-N 1 0 460.603 3.697 50 0 JHAARO COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)c2)cc1 ZINC000012544752 556020712 /nfs/dbraw/zinc/02/07/12/556020712.db2.gz BZPQXLKMVWNXBW-QFIPXVFZSA-N 1 0 469.563 3.656 50 0 JHAARO C[C@H](C(=O)N(C)CC1CC[NH+](CCc2ccc(F)cc2)CC1)c1n[nH]c(=O)c2ccccc21 ZINC000023153467 556024012 /nfs/dbraw/zinc/02/40/12/556024012.db2.gz NRZCQULOTIMUBB-SFHVURJKSA-N 1 0 450.558 3.579 50 0 JHAARO CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CN2CC[NH+](Cc3cccc4ccccc43)CC2)C1=O ZINC000023257268 556035902 /nfs/dbraw/zinc/03/59/02/556035902.db2.gz MSPLITAAJAVEPC-NDEPHWFRSA-N 1 0 472.589 3.781 50 0 JHAARO Cc1ccc(NC(=O)c2nnc(SCC(=O)N3CCC([NH+]4CCCCC4)CC3)s2)cc1 ZINC000015863519 556038130 /nfs/dbraw/zinc/03/81/30/556038130.db2.gz CWRJYCDGGXZVPH-UHFFFAOYSA-N 1 0 459.641 3.668 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)C[C@H]2C)c1 ZINC000015942591 556077555 /nfs/dbraw/zinc/07/75/55/556077555.db2.gz NWCRVUNKPIKMNQ-OAQYLSRUSA-N 1 0 494.661 3.869 50 0 JHAARO Cc1oc(-c2ccc(Cl)cc2)nc1C[S@](=O)CC(=O)NCCC[N@H+]1CCC[C@@H](C)C1 ZINC000015944420 556080856 /nfs/dbraw/zinc/08/08/56/556080856.db2.gz RVSQVUFQMOPNNC-XHDOVSQSSA-N 1 0 452.020 3.790 50 0 JHAARO Cc1oc(-c2ccc(Cl)cc2)nc1C[S@](=O)CC(=O)NCCC[N@H+]1CCC[C@H](C)C1 ZINC000015944422 556080960 /nfs/dbraw/zinc/08/09/60/556080960.db2.gz RVSQVUFQMOPNNC-BEIWTESXSA-N 1 0 452.020 3.790 50 0 JHAARO O=C1Nc2c(cccc2Cl)[C@@]12[NH2+][C@H](Cc1ccccc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015967624 556093822 /nfs/dbraw/zinc/09/38/22/556093822.db2.gz PNXBTSJDAGGTCW-DHMIZTNRSA-N 1 0 485.971 3.546 50 0 biogenic JHAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015968562 556094618 /nfs/dbraw/zinc/09/46/18/556094618.db2.gz YMHOBMDDUHXZBH-HNFJUSDZSA-N 1 0 499.998 3.854 50 0 biogenic JHAARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@@H](Cc1ccccc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015969772 556095698 /nfs/dbraw/zinc/09/56/98/556095698.db2.gz NFNFNIQFJVKXLA-IMBSWCNGSA-N 1 0 485.971 3.546 50 0 biogenic JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[NH2+][C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000015971752 556096922 /nfs/dbraw/zinc/09/69/22/556096922.db2.gz PJTALRNXCZCXBX-YDXRHMNESA-N 1 0 490.563 3.952 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[NH2+][C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000015971758 556097009 /nfs/dbraw/zinc/09/70/09/556097009.db2.gz PJTALRNXCZCXBX-ZRIOWSNCSA-N 1 0 490.563 3.952 50 0 JHAARO Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)c1 ZINC000015972034 556097324 /nfs/dbraw/zinc/09/73/24/556097324.db2.gz CLFFACUDHRYEBL-JLMYGFKKSA-N 1 0 494.526 3.783 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@]32C(=O)Nc3c2ccc(C)c3C)c(Br)c1 ZINC000016000364 556105001 /nfs/dbraw/zinc/10/50/01/556105001.db2.gz JYFFTTFOFVNVQH-ZDQHKECQSA-N 1 0 494.389 3.806 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001206 556105961 /nfs/dbraw/zinc/10/59/61/556105961.db2.gz ZVENPOCPTBEMON-UAKAABGRSA-N 1 0 469.463 3.753 50 0 JHAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](Cc3ccccc3)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000016013073 556112026 /nfs/dbraw/zinc/11/20/26/556112026.db2.gz HVSGIYQXNBWCDH-KYALDGGBSA-N 1 0 485.971 3.812 50 0 JHAARO CSCC[C@@H]1[NH2+][C@@]2(C(=O)Nc3c2cc(C)cc3Cl)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@@H]21 ZINC000016020424 556113337 /nfs/dbraw/zinc/11/33/37/556113337.db2.gz IJUXZXBGFVOQSS-UAKAABGRSA-N 1 0 476.042 3.845 50 0 JHAARO COc1ccc(NC(=O)COc2ccc(C(=O)NCC(C)(C)[NH+]3CCCCC3)cc2OC)cc1 ZINC000027412780 556278125 /nfs/dbraw/zinc/27/81/25/556278125.db2.gz SNEXPBVHIFCIMX-UHFFFAOYSA-N 1 0 469.582 3.716 50 0 JHAARO COc1ccccc1[C@H](CNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)[NH+]1CCCC1 ZINC000027571617 556298489 /nfs/dbraw/zinc/29/84/89/556298489.db2.gz PJVQWLBWFVCWTE-IBGZPJMESA-N 1 0 450.366 3.685 50 0 JHAARO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](c1cccs1)[NH+]1CCC(C)CC1 ZINC000027573763 556299515 /nfs/dbraw/zinc/29/95/15/556299515.db2.gz OOGVXOZMGZSFLJ-XZOQPEGZSA-N 1 0 452.624 3.866 50 0 JHAARO Cn1cc(C(=O)N[C@H]2CC3(CC[NH+](C)CC3)Oc3ccccc32)c(-c2ccc3c(c2)OCCCO3)n1 ZINC000032721458 556474929 /nfs/dbraw/zinc/47/49/29/556474929.db2.gz LDJZGYCAEUSPCT-QFIPXVFZSA-N 1 0 488.588 3.966 50 0 JHAARO COc1ccc([C@H](CNC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)[NH+]2CCCCC2)cc1 ZINC000032902360 556529499 /nfs/dbraw/zinc/52/94/99/556529499.db2.gz AJTJVAKBYYWZFN-OFVILXPXSA-N 1 0 451.592 3.967 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)CC1 ZINC000032915227 556538680 /nfs/dbraw/zinc/53/86/80/556538680.db2.gz JZIABDGTXOIBQO-UHFFFAOYSA-N 1 0 460.047 3.865 50 0 JHAARO CC[NH+](CC)CCN(CC(C)C)C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000032915654 556539416 /nfs/dbraw/zinc/53/94/16/556539416.db2.gz QGXMJGASSOJLAU-UHFFFAOYSA-N 1 0 491.620 3.933 50 0 JHAARO CC(=O)Nc1nc2ccc(CC(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)cc2s1 ZINC000032959593 556576364 /nfs/dbraw/zinc/57/63/64/556576364.db2.gz FZDLMNNRMJPJOX-UHFFFAOYSA-N 1 0 450.608 3.868 50 0 JHAARO COCCn1c(C)cc(O)c([C@H](c2ccccc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1=O ZINC000008583878 562940447 /nfs/dbraw/zinc/94/04/47/562940447.db2.gz IWDCUPAFOJPSBW-VWLOTQADSA-N 1 0 451.542 3.559 50 0 JHAARO COc1ccc(OC[C@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000008666913 562948954 /nfs/dbraw/zinc/94/89/54/562948954.db2.gz JKMSYEBQUVJADV-OAQYLSRUSA-N 1 0 474.557 3.596 50 0 JHAARO COc1cc(CN2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc(OC)c1 ZINC000011786848 562957665 /nfs/dbraw/zinc/95/76/65/562957665.db2.gz SDHGTVUDSPZIAU-UHFFFAOYSA-N 1 0 489.616 3.977 50 0 JHAARO Cc1cccc(N2CC[NH+](Cc3cccc(OCCCNC(=O)[C@@H]4CCCO4)c3)CC2)c1C ZINC000055168115 569591122 /nfs/dbraw/zinc/59/11/22/569591122.db2.gz IJQRCBXYXIZACU-SANMLTNESA-N 1 0 451.611 3.690 50 0 JHAARO Cn1c(CC[NH+]2CCN(c3ccccc3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21 ZINC000057264355 569595187 /nfs/dbraw/zinc/59/51/87/569595187.db2.gz SPFRCEUKESZPDQ-UHFFFAOYSA-N 1 0 469.589 3.956 50 0 JHAARO CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[NH2+][C@@H](C)c1cccc2ccccc21 ZINC000057273973 569595419 /nfs/dbraw/zinc/59/54/19/569595419.db2.gz OYDIGDVXLXDXCU-IBGZPJMESA-N 1 0 497.617 3.549 50 0 JHAARO CC(C)[C@@H]([NH2+]CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccc2c(c1)OCCCO2 ZINC000057303693 569596188 /nfs/dbraw/zinc/59/61/88/569596188.db2.gz WQXDVRPPRKLXGI-JOCHJYFZSA-N 1 0 457.596 3.813 50 0 JHAARO Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccccc1C(=O)N1CCC[N@@H+](C)CC1 ZINC000062602747 569612891 /nfs/dbraw/zinc/61/28/91/569612891.db2.gz VRNUEVWGTPJCBZ-UHFFFAOYSA-N 1 0 484.604 3.848 50 0 JHAARO O=C(NCC[NH+]1CCCCCC1)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1 ZINC000033010123 569616586 /nfs/dbraw/zinc/61/65/86/569616586.db2.gz ZNDWBTMDROJHGD-UHFFFAOYSA-N 1 0 482.032 3.653 50 0 JHAARO CC[NH+](CC)CCNC(=O)CN(C)c1nn2c(nc(-c3ccccc3)c2NC(C)(C)C)s1 ZINC000064704370 569624893 /nfs/dbraw/zinc/62/48/93/569624893.db2.gz SDRMGUXEPKUVFL-UHFFFAOYSA-N 1 0 457.648 3.562 50 0 JHAARO COc1ccc(CCN(C(C)=O)C2(C(=O)Nc3ccc4c(ccn4C)c3)CC[NH+](C)CC2)cc1OC ZINC000033371837 569625285 /nfs/dbraw/zinc/62/52/85/569625285.db2.gz VDRFBRWKUOQJOU-UHFFFAOYSA-N 1 0 492.620 3.690 50 0 JHAARO CCc1cccc(NC(=O)c2cnn3c2n(CC)c2c(c3=O)C[N@@H+](Cc3ccccc3)CC2)c1 ZINC000064835947 569636546 /nfs/dbraw/zinc/63/65/46/569636546.db2.gz YQXKZKIVTPSLFU-UHFFFAOYSA-N 1 0 455.562 3.889 50 0 JHAARO CN(C)c1nc(N2CC[NH+](C3CCCCC3)CC2)nc2c1CN(C(=O)OCc1ccccc1)CC2 ZINC000034676804 569641622 /nfs/dbraw/zinc/64/16/22/569641622.db2.gz RFVSBSUVFUOROK-UHFFFAOYSA-N 1 0 478.641 3.692 50 0 JHAARO Cc1ccccc1C(=O)N1CCc2nc(N3CC[NH+](C4CCCCC4)CC3)nc(N(C)C)c2C1 ZINC000034676797 569641634 /nfs/dbraw/zinc/64/16/34/569641634.db2.gz OCULTBNMBUUYKV-UHFFFAOYSA-N 1 0 462.642 3.504 50 0 JHAARO COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CC[NH+]2CCCC2)C(=O)C(C)C)cc1OC ZINC000034689772 569645742 /nfs/dbraw/zinc/64/57/42/569645742.db2.gz OYQFPJGNHIEGOS-UHFFFAOYSA-N 1 0 499.652 3.757 50 0 JHAARO CCC[NH+]1CCN(CCNC(=O)c2ccc(-c3cnc(NC4CCCCC4)nc3)cc2)CC1 ZINC000065025581 569650904 /nfs/dbraw/zinc/65/09/04/569650904.db2.gz LZMYKILGEFLFCU-UHFFFAOYSA-N 1 0 450.631 3.646 50 0 JHAARO COCC(=O)N(C[C@H]1C[N@H+](Cc2cc(OC)cc(OC)c2)C[C@@H]1c1cccc(F)c1)C(C)C ZINC000034740834 569655540 /nfs/dbraw/zinc/65/55/40/569655540.db2.gz UQUTVXUXMKAFKL-PXDATVDWSA-N 1 0 458.574 3.942 50 0 JHAARO CC(C)Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(Cl)cc2)cc1 ZINC000065074860 569657401 /nfs/dbraw/zinc/65/74/01/569657401.db2.gz JUQJYXJTJNPZJH-UHFFFAOYSA-N 1 0 489.085 3.853 50 0 biogenic JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc2n(n1)CCN(Cc1cccc(C(F)(F)F)c1)C2=O ZINC000034811267 569661854 /nfs/dbraw/zinc/66/18/54/569661854.db2.gz CZUOCPRYZHBJHN-QGZVFWFLSA-N 1 0 477.531 3.552 50 0 JHAARO C[NH+](C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Cc1ccccc1 ZINC000034921477 569672335 /nfs/dbraw/zinc/67/23/35/569672335.db2.gz GKPOVDWNUDDVOX-UHFFFAOYSA-N 1 0 470.566 3.726 50 0 JHAARO Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CC[NH+](CCc2cccs2)CC1 ZINC000065329760 569674935 /nfs/dbraw/zinc/67/49/35/569674935.db2.gz JOVBPFAHUUFUGB-UHFFFAOYSA-N 1 0 456.612 3.700 50 0 JHAARO COc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(F)cc2)c(OC)c1 ZINC000035372908 569683289 /nfs/dbraw/zinc/68/32/89/569683289.db2.gz OUHGYTFDLBTUFF-UHFFFAOYSA-N 1 0 470.570 3.838 50 0 JHAARO COc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(OC)cc2)cc1 ZINC000035372883 569683379 /nfs/dbraw/zinc/68/33/79/569683379.db2.gz IJFRZVQVYVCGJO-UHFFFAOYSA-N 1 0 452.580 3.699 50 0 JHAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccccc1)=N2 ZINC000035372996 569683422 /nfs/dbraw/zinc/68/34/22/569683422.db2.gz XZBUSRRWVXKUOX-UHFFFAOYSA-N 1 0 464.591 3.843 50 0 JHAARO O=C(NCC1CC[NH+](Cc2ccccc2F)CC1)c1ccc(CN2c3ccnn3CCC2=O)cc1 ZINC000035373770 569683847 /nfs/dbraw/zinc/68/38/47/569683847.db2.gz XKEISALGYQWRAC-UHFFFAOYSA-N 1 0 475.568 3.601 50 0 JHAARO CCOC(=O)C1=C(CN2CCC([NH+]3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286904 569684127 /nfs/dbraw/zinc/68/41/27/569684127.db2.gz VMPOPLNCMWRDKX-QHCPKHFHSA-N 1 0 472.655 3.530 50 0 JHAARO Cc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]31)C(=O)N2 ZINC000035375698 569684530 /nfs/dbraw/zinc/68/45/30/569684530.db2.gz GMLSCHCUVBEPDH-CPBHOCDRSA-N 1 0 490.563 3.952 50 0 JHAARO Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)c1 ZINC000035375612 569684632 /nfs/dbraw/zinc/68/46/32/569684632.db2.gz RBIAMICMBOBXAV-GBXYDCMPSA-N 1 0 476.536 3.644 50 0 JHAARO CCCCn1c2nnc(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)n2c2ccsc2c1=O ZINC000035528746 569699978 /nfs/dbraw/zinc/69/99/78/569699978.db2.gz JJDVTBHKJUJRAG-UHFFFAOYSA-N 1 0 492.649 3.619 50 0 JHAARO O=C(CC1CCN(C(=O)Nc2cccc(Cl)c2)CC1)NCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000035528884 569700003 /nfs/dbraw/zinc/70/00/03/569700003.db2.gz KXXCDFOUXUPSOI-UHFFFAOYSA-N 1 0 498.071 3.908 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc2cc(S(=O)(=O)N(C)C)ccc2n1Cc1ccccc1 ZINC000035561396 569704460 /nfs/dbraw/zinc/70/44/60/569704460.db2.gz HCSCUCPNPQFJPK-OAQYLSRUSA-N 1 0 496.677 3.934 50 0 JHAARO COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc3c(ccn3CC[NH+](C)C)c2)cc1 ZINC000078718393 569706354 /nfs/dbraw/zinc/70/63/54/569706354.db2.gz BASYEIGXYKYLTO-UHFFFAOYSA-N 1 0 450.568 3.771 50 0 JHAARO COc1ccc(C(=O)Nc2ccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)cc2)c(OC)c1 ZINC000085878305 569716315 /nfs/dbraw/zinc/71/63/15/569716315.db2.gz PIJNIJNHAFROQW-WMZHIEFXSA-N 1 0 451.567 3.950 50 0 biogenic JHAARO O=C(NCC1CC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12 ZINC000035871583 569718950 /nfs/dbraw/zinc/71/89/50/569718950.db2.gz QKPRARAMHIBNDS-UPVQGACJSA-N 1 0 473.539 3.974 50 0 JHAARO Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2c(-c3cccc(C)c3)noc2N2CCOCC2)cc1 ZINC000036314326 569761987 /nfs/dbraw/zinc/76/19/87/569761987.db2.gz LAYXNKXVSCGPAF-UHFFFAOYSA-N 1 0 462.594 3.999 50 0 JHAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)[NH2+][C@]23C(=O)Nc2c3cccc2Cl)c1 ZINC000036579858 569776856 /nfs/dbraw/zinc/77/68/56/569776856.db2.gz BZOVMZCCFAAVFI-BSGVFPLJSA-N 1 0 475.998 3.875 50 0 JHAARO COCC[NH+]1CCN(c2nc3nn(Cc4ccccc4)c(N)c3c(-c3cccc(Cl)c3)n2)CC1 ZINC000037359112 569783780 /nfs/dbraw/zinc/78/37/80/569783780.db2.gz ZRLOQMSXVVFNRA-UHFFFAOYSA-N 1 0 478.000 3.546 50 0 JHAARO CN(C(=O)c1ccccc1N1CCC(NC(=O)CCc2ccccc2)CC1)C1CC[NH+](C)CC1 ZINC000037524825 569793322 /nfs/dbraw/zinc/79/33/22/569793322.db2.gz IXBCPQCWUHDRPG-UHFFFAOYSA-N 1 0 462.638 3.571 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000101344419 569793866 /nfs/dbraw/zinc/79/38/66/569793866.db2.gz NZYCMCCCVXKSJG-SQVYLTPJSA-N 1 0 451.526 3.888 50 0 JHAARO C[NH+](C)CCN(C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCO1)C(=O)c1ccc(F)cc1 ZINC000037610086 569799205 /nfs/dbraw/zinc/79/92/05/569799205.db2.gz RHHDRYGGNSWLFE-LJQANCHMSA-N 1 0 482.383 3.678 50 0 JHAARO CC[NH+](CC)CCN(C(=O)Cn1cnc2ccccc2c1=O)c1cccc(Br)c1 ZINC000040157909 569821897 /nfs/dbraw/zinc/82/18/97/569821897.db2.gz KGWQGWMDYXQBFO-UHFFFAOYSA-N 1 0 457.372 3.534 50 0 JHAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[C@@H]3CCC[N@@H+]3C)N2[C@@H]1c1cccc(OC)c1 ZINC000102763835 569822644 /nfs/dbraw/zinc/82/26/44/569822644.db2.gz GITPXSCZDNKMFI-YADARESESA-N 1 0 498.649 3.824 50 0 JHAARO CCC1=C(C(=O)OC)[C@@H](c2ccccc2)N2C(CC(=O)NCC[C@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102940747 569829469 /nfs/dbraw/zinc/82/94/69/569829469.db2.gz LUAGUDCSDBTRAV-WZONZLPQSA-N 1 0 468.623 3.815 50 0 JHAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC[NH+](C)CC3)N2[C@@H]1c1ccc(Cl)cc1 ZINC000102941092 569829617 /nfs/dbraw/zinc/82/96/17/569829617.db2.gz VLUAXYPFLAUCGL-OAQYLSRUSA-N 1 0 475.014 3.688 50 0 JHAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCCCC3)N2[C@H]1c1ccc(C)cc1 ZINC000102941109 569829640 /nfs/dbraw/zinc/82/96/40/569829640.db2.gz OFKARFWTYZCUOF-QHCPKHFHSA-N 1 0 468.623 3.735 50 0 JHAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000103581381 569836375 /nfs/dbraw/zinc/83/63/75/569836375.db2.gz MSWPKETUEDUQGV-QRQCRPRQSA-N 1 0 463.365 3.791 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000136627255 569864770 /nfs/dbraw/zinc/86/47/70/569864770.db2.gz LFDIDPHFTVIRKW-GHCZAOPSSA-N 1 0 470.356 3.839 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](O)COCC ZINC000169680379 569870410 /nfs/dbraw/zinc/87/04/10/569870410.db2.gz GKVVRBBSLNSRGE-DENIHFKCSA-N 1 0 464.603 3.501 50 0 JHAARO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC)[NH2+][C@@]21c2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000169712915 569871574 /nfs/dbraw/zinc/87/15/74/569871574.db2.gz VAEARAFEYFYBKU-IYCJUYGXSA-N 1 0 465.981 3.865 50 0 JHAARO Cc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3c[nH]c4ccccc34)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]31)C(=O)N2 ZINC000198640891 569873871 /nfs/dbraw/zinc/87/38/71/569873871.db2.gz LLJXKGUBFDFFLN-MNGFJMBLSA-N 1 0 494.526 3.783 50 0 JHAARO CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2S(=O)(=O)c2c(C)cc(OC)cc2C)CC1 ZINC000241515620 570053351 /nfs/dbraw/zinc/05/33/51/570053351.db2.gz OGODXZJNAPQEJJ-HUVFLSCGSA-N 1 0 491.698 3.577 50 0 JHAARO O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NC[C@H]1CCCN(c2ncccn2)C1 ZINC000244774149 570054275 /nfs/dbraw/zinc/05/42/75/570054275.db2.gz POPZLTKPBAXHCT-GJZUVCINSA-N 1 0 471.605 3.835 50 0 JHAARO Cc1ccnc(C)c1C(=O)N1CCC([N@H+]2CCN(c3ccc(C(F)(F)F)cn3)C[C@H]2C)CC1 ZINC000244975231 570054378 /nfs/dbraw/zinc/05/43/78/570054378.db2.gz IHIYSKBNAJPIQI-QGZVFWFLSA-N 1 0 461.532 3.928 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCC[N@@H+]2CCCC[C@H]2C)[C@@H]1c1cccs1 ZINC000245228619 570055659 /nfs/dbraw/zinc/05/56/59/570055659.db2.gz ZRINCYBFTGQYEB-LEOXJPRUSA-N 1 0 455.624 3.666 50 0 JHAARO Cc1cccc(C(=O)N2CCN([C@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)c1 ZINC000245280881 570062127 /nfs/dbraw/zinc/06/21/27/570062127.db2.gz VGSLTLKICPXZFV-BVAGGSTKSA-N 1 0 468.686 3.692 50 0 JHAARO COCC(=O)N(C[C@@H]1C[N@H+](Cc2cc(OC)cc(OC)c2)C[C@H]1c1cccc(F)c1)C(C)C ZINC000245329645 570066325 /nfs/dbraw/zinc/06/63/25/570066325.db2.gz UQUTVXUXMKAFKL-OFVILXPXSA-N 1 0 458.574 3.942 50 0 JHAARO O=C1[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1Cc1ccccc1 ZINC000247711421 570068992 /nfs/dbraw/zinc/06/89/92/570068992.db2.gz JXYUNDORNGMXEL-JPPUBGEISA-N 1 0 477.564 3.708 50 0 JHAARO COc1cc2c(cc1OC)CN(Cc1cc(=O)c(O)c(C[N@@H+]3CC[C@H](c4ccccc4)C3)n1C)CC2 ZINC000253413632 570098333 /nfs/dbraw/zinc/09/83/33/570098333.db2.gz VGOSIXVUZHATTJ-QFIPXVFZSA-N 1 0 489.616 3.656 50 0 biogenic JHAARO O=C(CC[C@H]1C[N@H+](Cc2cccc3ccccc32)CC[C@H]1N1CCOCC1)NCc1ccccn1 ZINC000299801142 570177489 /nfs/dbraw/zinc/17/74/89/570177489.db2.gz YRHGJDXUEPPLJL-LBNVMWSVSA-N 1 0 472.633 3.854 50 0 JHAARO O=C(C[NH2+]C[C@H]1CCCO1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 ZINC000001159604 194054298 /nfs/dbraw/zinc/05/42/98/194054298.db2.gz YOQDVKFLZDTSIS-OAHLLOKOSA-N 1 0 478.412 3.959 50 0 JHAARO O=C(CSc1nc2ccccc2c2nc(CC[NH+]3CCCCC3)nn21)NC1CCCCC1 ZINC000002968874 194186504 /nfs/dbraw/zinc/18/65/04/194186504.db2.gz IIROVXQATGQIQZ-UHFFFAOYSA-N 1 0 452.628 3.847 50 0 JHAARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)C1 ZINC000004110488 194379154 /nfs/dbraw/zinc/37/91/54/194379154.db2.gz BPJDWULDKILAJI-QZTJIDSGSA-N 1 0 450.576 3.632 50 0 JHAARO COc1cc(C(=O)NCc2ccccc2C[NH+](C)C)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000009917255 195023104 /nfs/dbraw/zinc/02/31/04/195023104.db2.gz ITAKPWMIKDWZBP-UHFFFAOYSA-N 1 0 465.525 3.843 50 0 JHAARO O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1C[NH+]1CCCC1 ZINC000012687456 195086250 /nfs/dbraw/zinc/08/62/50/195086250.db2.gz OBHNOZXWYUWEMX-UHFFFAOYSA-N 1 0 469.651 3.706 50 0 JHAARO O=C(Cc1ccc(N2CCC([NH2+]C[C@H]3CCCN(c4ncccn4)C3)CC2)cc1)NCc1ccccc1 ZINC000012727041 195097575 /nfs/dbraw/zinc/09/75/75/195097575.db2.gz PSSUWIJURJPYDZ-AREMUKBSSA-N 1 0 498.675 3.811 50 0 JHAARO C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)ccc2Cl)C1 ZINC000012789462 195130371 /nfs/dbraw/zinc/13/03/71/195130371.db2.gz SHOJSNDLNXSAJK-IIBYNOLFSA-N 1 0 482.021 3.932 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1cccc(F)c1 ZINC000012798305 195137687 /nfs/dbraw/zinc/13/76/87/195137687.db2.gz LGSSZBJVNGROPB-RUZDIDTESA-N 1 0 481.593 4.000 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1cccc(F)c1 ZINC000012798302 195137603 /nfs/dbraw/zinc/13/76/03/195137603.db2.gz LGSSZBJVNGROPB-VWLOTQADSA-N 1 0 481.593 4.000 50 0 JHAARO CC1CC[NH+]([C@@H](CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c2cccs2)CC1 ZINC000012850859 195154782 /nfs/dbraw/zinc/15/47/82/195154782.db2.gz AUTVMHXTSJDZCL-NRFANRHFSA-N 1 0 461.653 3.663 50 0 JHAARO O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000012884072 195170012 /nfs/dbraw/zinc/17/00/12/195170012.db2.gz YBZWKPQLEPAXKZ-UHFFFAOYSA-N 1 0 477.630 3.585 50 0 JHAARO CC(C)C[NH+](CCCNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1ccnc1)CC(C)C ZINC000020682557 195204456 /nfs/dbraw/zinc/20/44/56/195204456.db2.gz PUYSFMBJOVWLFM-XMMPIXPASA-N 1 0 453.631 3.524 50 0 JHAARO Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]Cc2cccc(OC(F)(F)F)c2)C4)cn1 ZINC000020777128 195224008 /nfs/dbraw/zinc/22/40/08/195224008.db2.gz AHRBHPHUTQTIIP-INIZCTEOSA-N 1 0 489.523 3.786 50 0 JHAARO CC[NH+](CC)CCN1C(=O)c2cc3ccc(OC)cc3n2C[C@]1(C)C(=O)NC1CCCCC1 ZINC000020902951 195242368 /nfs/dbraw/zinc/24/23/68/195242368.db2.gz VNOOGIMANVZHLP-AREMUKBSSA-N 1 0 454.615 3.655 50 0 JHAARO O=C(CCn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCC([NH+]2CCCCC2)CC1 ZINC000020937446 195253714 /nfs/dbraw/zinc/25/37/14/195253714.db2.gz GHNGPDZCVVLYDU-UHFFFAOYSA-N 1 0 486.682 3.683 50 0 JHAARO COc1ccc(-c2noc(N3CCC[C@H](C(=O)NCCC[N@H+](C)Cc4ccccc4)C3)n2)cc1 ZINC000020924054 195248899 /nfs/dbraw/zinc/24/88/99/195248899.db2.gz INBWAFOYGOKPMI-QFIPXVFZSA-N 1 0 463.582 3.600 50 0 JHAARO COc1ccc(-c2noc(N3CCC[C@@H](C(=O)NCCC[N@H+](C)Cc4ccccc4)C3)n2)cc1 ZINC000020924048 195248964 /nfs/dbraw/zinc/24/89/64/195248964.db2.gz INBWAFOYGOKPMI-JOCHJYFZSA-N 1 0 463.582 3.600 50 0 JHAARO Cc1ccc(Cn2c(C[NH+]3CCC(C(=O)NCCN4CCOCC4)CC3)cc3ccccc32)cc1 ZINC000021116293 195278855 /nfs/dbraw/zinc/27/88/55/195278855.db2.gz IEIXIQAONOXCLD-UHFFFAOYSA-N 1 0 474.649 3.658 50 0 JHAARO CC(C)Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2cccc(Cl)c2)cc1 ZINC000021534377 195310665 /nfs/dbraw/zinc/31/06/65/195310665.db2.gz WVTNEOKZWWDHEO-UHFFFAOYSA-N 1 0 478.058 3.551 50 0 JHAARO C[N@H+](C[C@H]1CCCO1)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)CC1 ZINC000021887450 195325164 /nfs/dbraw/zinc/32/51/64/195325164.db2.gz PZVUECWUFOOQPC-CQSZACIVSA-N 1 0 479.546 3.686 50 0 JHAARO Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2C[C@@H]3CCC[N@@H+]3[C@]23C(=O)Nc2ccccc23)CC1 ZINC000057991838 195361034 /nfs/dbraw/zinc/36/10/34/195361034.db2.gz QJWNJKHSANGATK-ZVOVDXHFSA-N 1 0 464.997 3.629 50 0 biogenic JHAARO CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)NCc1ccc(OCC[NH+](C)C)cc1 ZINC000058167165 195370312 /nfs/dbraw/zinc/37/03/12/195370312.db2.gz FUJNCUNNUBVKNH-UHFFFAOYSA-N 1 0 453.562 3.930 50 0 JHAARO CCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058215785 195373709 /nfs/dbraw/zinc/37/37/09/195373709.db2.gz LICQDIJPIGBMMT-AREMUKBSSA-N 1 0 450.627 3.838 50 0 JHAARO CCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCCN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 ZINC000096299569 130053217 /nfs/dbraw/zinc/05/32/17/130053217.db2.gz YRSDDZJPNXJACF-DEOSSOPVSA-N 1 0 485.028 3.563 50 0 JHAARO COCCCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@H]12 ZINC000096457228 130085981 /nfs/dbraw/zinc/08/59/81/130085981.db2.gz SOZJCASWIUHEIB-LADGPHEKSA-N 1 0 491.554 3.600 50 0 JHAARO Nc1cc(N)[nH+]c(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)n1 ZINC000096504076 130111722 /nfs/dbraw/zinc/11/17/22/130111722.db2.gz BVXPPXLLMIGELP-HSNNOZIGSA-N 1 0 450.524 3.742 50 0 JHAARO CC(C)OC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(C)C ZINC000036309753 519773751 /nfs/dbraw/zinc/77/37/51/519773751.db2.gz OTQOSJTWWMLCFU-OFNKIYASSA-N 1 0 478.630 3.888 50 0 JHAARO CC(C)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000020517974 519806637 /nfs/dbraw/zinc/80/66/37/519806637.db2.gz DTMMRGKUCSLGOK-KGYLXKDPSA-N 1 0 458.345 3.570 50 0 JHAARO CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCC(C)CC3)c2)cc1 ZINC000033121146 519838837 /nfs/dbraw/zinc/83/88/37/519838837.db2.gz KGMCNJMCMRZRHR-UHFFFAOYSA-N 1 0 484.666 3.893 50 0 JHAARO CCC[NH+]1CCN(CCNC(=O)c2ccc(Nc3cc(-c4cccc(F)c4)ncn3)cc2)CC1 ZINC000033261309 519858235 /nfs/dbraw/zinc/85/82/35/519858235.db2.gz NNPKBGFWIFNOMJ-UHFFFAOYSA-N 1 0 462.573 3.784 50 0 JHAARO CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C1CC1 ZINC000036308925 520092341 /nfs/dbraw/zinc/09/23/41/520092341.db2.gz URESGDSICBJLBE-UGKGYDQZSA-N 1 0 479.042 3.768 50 0 JHAARO CCCC[N@H+](C)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O ZINC000008611022 520399496 /nfs/dbraw/zinc/39/94/96/520399496.db2.gz YHDCRAOEVHDAIN-UHFFFAOYSA-N 1 0 459.594 3.638 50 0 JHAARO CCCCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2C)ccc1N1CC[NH2+]CC1 ZINC000033121129 520470202 /nfs/dbraw/zinc/47/02/02/520470202.db2.gz RNBSICVKHYYPBD-UHFFFAOYSA-N 1 0 472.655 3.776 50 0 JHAARO CC[NH+](CC)CCN(c1cccc(Br)c1)S(=O)(=O)c1c(C)nn(C)c1Cl ZINC000048253383 520647967 /nfs/dbraw/zinc/64/79/67/520647967.db2.gz MUPIVWFVDCQBHH-UHFFFAOYSA-N 1 0 463.829 3.682 50 0 JHAARO CCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCNc3ccc(C(=O)c4cccs4)cc3)C2=O)cc1 ZINC000009846543 521037672 /nfs/dbraw/zinc/03/76/72/521037672.db2.gz UAUQVZOWLCQVSE-OAQYLSRUSA-N 1 0 463.559 3.711 50 0 JHAARO CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC[C@H](C)C3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033623 521410826 /nfs/dbraw/zinc/41/08/26/521410826.db2.gz MPVCXYFQMLWKHO-FQEVSTJZSA-N 1 0 484.666 3.722 50 0 JHAARO CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033897 521411188 /nfs/dbraw/zinc/41/11/88/521411188.db2.gz GZXSCKLHRSIVNA-UHFFFAOYSA-N 1 0 492.645 3.780 50 0 JHAARO CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](C[C@@H](C)Cc1ccc3c(c1)OCO3)CC2 ZINC000014748196 521527372 /nfs/dbraw/zinc/52/73/72/521527372.db2.gz MAGTXRRGFPBROB-FQEVSTJZSA-N 1 0 493.604 3.921 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COC(C)C ZINC000036309793 521537556 /nfs/dbraw/zinc/53/75/56/521537556.db2.gz IDJVGAWZGBXTDF-REWPJTCUSA-N 1 0 478.630 3.890 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C[C@H](O)COC(C)C ZINC000036309329 521539276 /nfs/dbraw/zinc/53/92/76/521539276.db2.gz QLUWLHXIEHHEKB-UNMCSNQZSA-N 1 0 490.666 3.759 50 0 JHAARO CCCn1c2ccccc2n(CCC(=O)NC[C@@H](c2ccccc2OC)[NH+]2CCCC2)c1=O ZINC000022680489 521638729 /nfs/dbraw/zinc/63/87/29/521638729.db2.gz UGVKEBRRJUGXKN-QHCPKHFHSA-N 1 0 450.583 3.565 50 0 JHAARO CCC[NH+](CCC)CCCNC(=O)C[S@](=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C ZINC000004437345 521645527 /nfs/dbraw/zinc/64/55/27/521645527.db2.gz XVLQKWUHSJTRNZ-XIFFEERXSA-N 1 0 479.643 3.544 50 0 JHAARO CC[NH+]1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)N4CCOCC4)cc3)n2)CC1 ZINC000036065099 521696494 /nfs/dbraw/zinc/69/64/94/521696494.db2.gz QWHFLFGZZDLBMM-UHFFFAOYSA-N 1 0 483.682 3.681 50 0 JHAARO COc1cc(-c2noc(CC[N@@H+](Cc3ccccc3)C[C@H](O)COCC(C)C)n2)cc(OC)c1OC ZINC000036154787 521915086 /nfs/dbraw/zinc/91/50/86/521915086.db2.gz ROQSLYWCJMHOKK-QFIPXVFZSA-N 1 0 499.608 3.841 50 0 JHAARO COC(=O)c1nn(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(=O)c2ccccc21 ZINC000022789132 522398688 /nfs/dbraw/zinc/39/86/88/522398688.db2.gz LDXSAYFNCNPXOU-UHFFFAOYSA-N 1 0 468.557 3.548 50 0 JHAARO COC[C@@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036309854 522399166 /nfs/dbraw/zinc/39/91/66/522399166.db2.gz MAMCSUYSOXGHHV-REWPJTCUSA-N 1 0 478.630 3.747 50 0 JHAARO COC(=O)c1sc2nc(C[N@H+](C[C@@H](O)COCc3ccccc3)C3CCCCC3)[nH]c(=O)c2c1C ZINC000036206963 522434105 /nfs/dbraw/zinc/43/41/05/522434105.db2.gz WDSWDYKMARBAFP-HXUWFJFHSA-N 1 0 499.633 3.792 50 0 JHAARO CN(CCCC(=O)NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1)S(=O)(=O)c1cccs1 ZINC000022619691 522721628 /nfs/dbraw/zinc/72/16/28/522721628.db2.gz SGSKSDXZAMVQLZ-IBGZPJMESA-N 1 0 470.060 3.756 50 0 JHAARO COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1nc3ccccc3s1)CC2 ZINC000014539146 523289887 /nfs/dbraw/zinc/28/98/87/523289887.db2.gz AXJLQFMFEFVFSB-UHFFFAOYSA-N 1 0 479.606 3.527 50 0 JHAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000017749685 523594449 /nfs/dbraw/zinc/59/44/49/523594449.db2.gz CZDXXTVLUHOGFJ-GLIKCIFVSA-N 1 0 469.516 3.755 50 0 JHAARO CC[C@@]1(C2CC[NH+](Cc3ccc(F)c(F)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000012204446 523734903 /nfs/dbraw/zinc/73/49/03/523734903.db2.gz WMNXMUAQBSWRHN-QHCPKHFHSA-N 1 0 462.566 3.885 50 0 JHAARO COCCN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3cccc4cccnc43)CC2)C1=O ZINC000014741406 523802220 /nfs/dbraw/zinc/80/22/20/523802220.db2.gz QHAWSELGNPJRET-UHFFFAOYSA-N 1 0 472.589 3.723 50 0 JHAARO COc1ccc(CC[NH+]2CCC(CNS(=O)(=O)c3cc(-c4ccno4)cs3)CC2)cc1 ZINC000033290237 523949603 /nfs/dbraw/zinc/94/96/03/523949603.db2.gz VTQYSQNTBGJYPB-UHFFFAOYSA-N 1 0 461.609 3.645 50 0 JHAARO COc1ccc(C[N@H+]2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)c(C)c1C ZINC000014881765 524039443 /nfs/dbraw/zinc/03/94/43/524039443.db2.gz URIUKDCLGFGAQS-HSZRJFAPSA-N 1 0 451.571 3.682 50 0 JHAARO COc1ccc(C[N@@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)N3CCCC3)C2)cc1OC ZINC000014747740 524041940 /nfs/dbraw/zinc/04/19/40/524041940.db2.gz OQNNRTPXLDXQSI-RPWUZVMVSA-N 1 0 491.632 3.892 50 0 JHAARO C[NH+](C)CCCNC(=O)c1ccccc1N1CCC(NC(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000037525547 524056960 /nfs/dbraw/zinc/05/69/60/524056960.db2.gz JHAZHCCHSUYEBV-UHFFFAOYSA-N 1 0 476.543 3.786 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccnc2)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1 ZINC000020485740 524320639 /nfs/dbraw/zinc/32/06/39/524320639.db2.gz DKAGEPOERKPIRD-SANMLTNESA-N 1 0 478.662 3.844 50 0 JHAARO Cc1ccc(CNc2cc(C(=O)NC[C@@H]3CCC[N@@H+](C)C3)cc(S(=O)(=O)NC(C)(C)C)c2)s1 ZINC000014752955 524611371 /nfs/dbraw/zinc/61/13/71/524611371.db2.gz FXJXHDDKYOYZMH-SFHVURJKSA-N 1 0 492.711 3.817 50 0 JHAARO C[C@@H]1CN(C(=O)CCC(=O)NCCCN2CC[NH+](Cc3ccccc3)CC2)c2cc(Cl)ccc2O1 ZINC000020466035 524765583 /nfs/dbraw/zinc/76/55/83/524765583.db2.gz STFRTILQSUIZEX-OAQYLSRUSA-N 1 0 499.055 3.558 50 0 JHAARO COc1ccccc1[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)[NH+]1CCCC1 ZINC000015690845 524790360 /nfs/dbraw/zinc/79/03/60/524790360.db2.gz SLAIIPNSNGGCRU-DEOSSOPVSA-N 1 0 499.677 3.666 50 0 JHAARO C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CC[N@@H+](Cc1cc3ccccc3s1)CC2 ZINC000014957214 524972721 /nfs/dbraw/zinc/97/27/21/524972721.db2.gz URZXAHOUMQALDF-SFHVURJKSA-N 1 0 461.591 3.807 50 0 JHAARO COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000016741922 525440236 /nfs/dbraw/zinc/44/02/36/525440236.db2.gz WNAMNGVPWSRYDU-QHCPKHFHSA-N 1 0 450.535 3.924 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)cc2)cc1 ZINC000022517153 525501151 /nfs/dbraw/zinc/50/11/51/525501151.db2.gz KLNPGWYCMTTWFN-VWLOTQADSA-N 1 0 499.608 3.757 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccc(F)c3)ccc2N2CC[NH2+]CC2)c(C)c1 ZINC000033034438 525591199 /nfs/dbraw/zinc/59/11/99/525591199.db2.gz XGAFWIHMOMGYDM-UHFFFAOYSA-N 1 0 496.608 3.583 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3)ccc2N2CC[NH2+]CC2)cc1Cl ZINC000033033902 525592408 /nfs/dbraw/zinc/59/24/08/525592408.db2.gz NZIIUNZLSRYICA-UHFFFAOYSA-N 1 0 499.036 3.789 50 0 JHAARO Cc1c(C(=O)NCC[NH+]2CCC(c3ccccc3)CC2)sc2ncnc(N[C@@H]3CCOC3)c12 ZINC000014951320 525611179 /nfs/dbraw/zinc/61/11/79/525611179.db2.gz CESFABCQTVAAPP-HXUWFJFHSA-N 1 0 465.623 3.810 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCc1ccccc1C[NH+](C)C ZINC000036408665 525617560 /nfs/dbraw/zinc/61/75/60/525617560.db2.gz CIEYQQKXUVUVHW-UHFFFAOYSA-N 1 0 455.555 3.927 50 0 JHAARO CSC[C@@H](C)[NH+]1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1 ZINC000014732290 525625503 /nfs/dbraw/zinc/62/55/03/525625503.db2.gz BXQNOGPQVIOXCI-HXUWFJFHSA-N 1 0 452.624 3.675 50 0 JHAARO Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CC[NH+](C5CCCCC5)CC4)ccn3n2)cc1C ZINC000067262264 525736458 /nfs/dbraw/zinc/73/64/58/525736458.db2.gz HBLDNLHEIOWYFW-UHFFFAOYSA-N 1 0 461.610 3.647 50 0 JHAARO COc1cccc(C(=O)N[C@H](C)c2nnc3n2CC[N@@H+](Cc2cnc(-c4ccccc4)s2)CC3)c1 ZINC000012282217 525828943 /nfs/dbraw/zinc/82/89/43/525828943.db2.gz MSPGTPRMAPZATQ-GOSISDBHSA-N 1 0 488.617 3.960 50 0 JHAARO COc1cccc(C(=O)N[C@H](C)c2nnc3n2CC[N@@H+](Cc2c(OC)ccc4ccccc42)CC3)c1 ZINC000014992704 525829551 /nfs/dbraw/zinc/82/95/51/525829551.db2.gz OTJZSLSGMHGMLF-LJQANCHMSA-N 1 0 485.588 3.998 50 0 JHAARO Cc1ccc(-n2c(=O)c3ccc(C(=O)NCCC[NH+]4CCCCC4)cc3nc2N2CCCC2)cc1 ZINC000033251251 525893957 /nfs/dbraw/zinc/89/39/57/525893957.db2.gz NXZZRVZCDJBYRY-UHFFFAOYSA-N 1 0 473.621 3.900 50 0 JHAARO COc1cccc(CCc2nc3cccnc3n2C2CCN(C(=O)[C@H]3CCCC[N@@H+]3C)CC2)c1 ZINC000014882529 525904605 /nfs/dbraw/zinc/90/46/05/525904605.db2.gz MNLVRWBDLWJUIM-XMMPIXPASA-N 1 0 461.610 3.873 50 0 JHAARO Cc1c2cnn(CC(=O)NCCC[NH+]3[C@@H](C)CCC[C@@H]3C)c(=O)c2c(C)n1Cc1ccccc1F ZINC000020417603 525993163 /nfs/dbraw/zinc/99/31/63/525993163.db2.gz IJUGCWJYDFTUIS-OALUTQOASA-N 1 0 481.616 3.771 50 0 JHAARO C[C@H](C1CCN(C(=O)c2cn(C3CC3)cc(C(=O)NCC3CCCCC3)c2=O)CC1)[NH+]1CCCC1 ZINC000012509040 526215804 /nfs/dbraw/zinc/21/58/04/526215804.db2.gz YGJUYIHYYRNXOI-HXUWFJFHSA-N 1 0 482.669 3.830 50 0 JHAARO Cc1nnc(SCC(=O)N[C@@H]2CC3(CC[NH+](C)CC3)Oc3ccccc32)n1Cc1ccccc1 ZINC000014170604 526379874 /nfs/dbraw/zinc/37/98/74/526379874.db2.gz XBFCHXYOVMKARQ-JOCHJYFZSA-N 1 0 477.634 3.831 50 0 JHAARO O=C(CCCn1c(=O)c2cccn2c2ccccc21)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020489809 526470083 /nfs/dbraw/zinc/47/00/83/526470083.db2.gz WVSNWLMYFYJHDV-UHFFFAOYSA-N 1 0 489.595 3.502 50 0 JHAARO O=C(c1ccc(CN2C(=O)CSc3ncccc32)cc1)N1CCC([NH+]2CCCCC2)CC1 ZINC000021872584 526668999 /nfs/dbraw/zinc/66/89/99/526668999.db2.gz ZMORSSSTVOQQRW-UHFFFAOYSA-N 1 0 450.608 3.811 50 0 JHAARO O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1C[N@@H+](C1Cc3ccccc3C1)CC2 ZINC000014732322 526765280 /nfs/dbraw/zinc/76/52/80/526765280.db2.gz PAPKBXUGBOEOPK-UHFFFAOYSA-N 1 0 477.612 3.976 50 0 JHAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(N2CCOCC2)cc1 ZINC000022793449 526767086 /nfs/dbraw/zinc/76/70/86/526767086.db2.gz QCRUYPOECHZSDK-UHFFFAOYSA-N 1 0 470.617 3.869 50 0 JHAARO Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2cc(C)[nH+]c(N3CCCC3)n2)CC1 ZINC000065362999 526849114 /nfs/dbraw/zinc/84/91/14/526849114.db2.gz ZYQLWVZSXHDBRU-UHFFFAOYSA-N 1 0 466.973 3.964 50 0 JHAARO O=C1N[C@@H](Cc2ccccc2)C(=O)N1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022788385 527082849 /nfs/dbraw/zinc/08/28/49/527082849.db2.gz RQEXMRXDUJWAQV-VWLOTQADSA-N 1 0 454.574 3.514 50 0 JHAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H]([NH2+]Cc1cnc3ccccc3c1)C2 ZINC000014749471 527543127 /nfs/dbraw/zinc/54/31/27/527543127.db2.gz WNLHPINTRHNCFG-HSZRJFAPSA-N 1 0 451.574 3.814 50 0 JHAARO O=C(NCC1CC[NH+](Cc2ccccc2F)CC1)c1nnc(C(=O)Nc2ccccc2)s1 ZINC000033061282 527610579 /nfs/dbraw/zinc/61/05/79/527610579.db2.gz MJPRDVPNLHXKDZ-UHFFFAOYSA-N 1 0 453.543 3.572 50 0 JHAARO COc1cc(C[NH2+]CCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1 ZINC000008437906 554588789 /nfs/dbraw/zinc/58/87/89/554588789.db2.gz SZWDKYLRWWCXMV-UHFFFAOYSA-N 1 0 482.379 3.581 50 0 JHAARO CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC[C@H]3CCC[N@@H+]3CC)c2c1 ZINC000008814297 554696531 /nfs/dbraw/zinc/69/65/31/554696531.db2.gz RVZSHPIVXNSYSK-HXUWFJFHSA-N 1 0 495.649 3.589 50 0 JHAARO COc1ccc(-c2cn3nc(N4CCC(C(=O)NCCC[NH+]5CCCCC5)CC4)sc3n2)cc1 ZINC000009117379 554906575 /nfs/dbraw/zinc/90/65/75/554906575.db2.gz SAWYJCSPXVLSLV-UHFFFAOYSA-N 1 0 482.654 3.675 50 0 JHAARO CCCn1c2ccccc2c2cnn(CC(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)c(=O)c21 ZINC000009153460 554943098 /nfs/dbraw/zinc/94/30/98/554943098.db2.gz CJEZJGLXYDTXSB-UHFFFAOYSA-N 1 0 489.595 3.929 50 0 JHAARO Cc1c(C)n(CC[NH+](C)C)c2ncn3nc([C@H](CC(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 ZINC000009184288 554956548 /nfs/dbraw/zinc/95/65/48/554956548.db2.gz OUWLBKQQUCEKTE-FQEVSTJZSA-N 1 0 473.581 3.641 50 0 JHAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2N2CC[NH+](C)CC2)cc1 ZINC000009224321 554995856 /nfs/dbraw/zinc/99/58/56/554995856.db2.gz GESBRIIXKUDFJE-UHFFFAOYSA-N 1 0 494.617 3.524 50 0 JHAARO COc1cc(NC(=O)c2cnn(-c3cccc(C)c3)c2C2CC[NH2+]CC2)cc(OC)c1OC ZINC000009227249 555000116 /nfs/dbraw/zinc/00/01/16/555000116.db2.gz DWCAORMHUIYICD-UHFFFAOYSA-N 1 0 450.539 3.926 50 0 JHAARO CC[N@H+](CCCNC(=O)[C@@H]1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1)Cc1ccccc1 ZINC000009431588 555200632 /nfs/dbraw/zinc/20/06/32/555200632.db2.gz DRHQBNPHHODYTK-HSZRJFAPSA-N 1 0 477.609 3.990 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[NH+]2CCC(C)CC2)[C@@H]1c1cccs1 ZINC000009432634 555201998 /nfs/dbraw/zinc/20/19/98/555201998.db2.gz AZUOPYYMCLZPOF-RPWUZVMVSA-N 1 0 469.651 3.913 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2CCCCC2)[C@@H]1c1cccs1 ZINC000009432890 555202369 /nfs/dbraw/zinc/20/23/69/555202369.db2.gz IPVAZKHUOHQGAW-GOTSBHOMSA-N 1 0 455.624 3.667 50 0 JHAARO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000009495936 555280463 /nfs/dbraw/zinc/28/04/63/555280463.db2.gz BQMMMORZBOYFOO-UHFFFAOYSA-N 1 0 467.591 3.674 50 0 JHAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000009516102 555307589 /nfs/dbraw/zinc/30/75/89/555307589.db2.gz FBVGAKJXLICGAD-QFIPXVFZSA-N 1 0 483.590 3.680 50 0 JHAARO COc1cccc([C@H]2CC(c3cn(-c4ccccc4)nc3-c3ccccc3)=NN2C(=O)C[NH2+]CCO)c1 ZINC000009579602 555383733 /nfs/dbraw/zinc/38/37/33/555383733.db2.gz AQVRRWJXPNTSNC-HHHXNRCGSA-N 1 0 495.583 3.808 50 0 JHAARO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)cc2)C1 ZINC000009582034 555389088 /nfs/dbraw/zinc/38/90/88/555389088.db2.gz VBUYSGCNTKSILQ-KNKQGSTJSA-N 1 0 459.612 3.513 50 0 JHAARO CC[NH+](CC)CCCNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2c1C ZINC000009673185 555396662 /nfs/dbraw/zinc/39/66/62/555396662.db2.gz GHYNTENMZDWMGY-HDICACEKSA-N 1 0 463.644 3.870 50 0 JHAARO COc1ccc([C@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)[NH+]2CCCCC2)cc1 ZINC000009690901 555417890 /nfs/dbraw/zinc/41/78/90/555417890.db2.gz SVKNAQPONJLOPM-IRLDBZIGSA-N 1 0 491.679 3.501 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@@H](c3ccccc3)[NH+](C)C)cc2)cc1 ZINC000009703962 555429180 /nfs/dbraw/zinc/42/91/80/555429180.db2.gz RPJVCNXBPIBUSD-VWLOTQADSA-N 1 0 481.618 3.618 50 0 JHAARO C[N@@H+]1CCC[C@@H](OC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C1 ZINC000009705108 555429870 /nfs/dbraw/zinc/42/98/70/555429870.db2.gz XOOGWVFGGWEVJT-QGZVFWFLSA-N 1 0 453.358 3.501 50 0 JHAARO C[NH+](C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2c(cccc2F)s1 ZINC000009603968 555430704 /nfs/dbraw/zinc/43/07/04/555430704.db2.gz CZKDCDJZKYVBSG-UHFFFAOYSA-N 1 0 490.626 3.818 50 0 JHAARO C[NH+](C)CCCn1c(=O)nc(SCC(=O)Nc2ccccc2C(F)(F)F)c2c1CCCC2 ZINC000009747850 555479756 /nfs/dbraw/zinc/47/97/56/555479756.db2.gz GGIFKIIFNZGWJR-UHFFFAOYSA-N 1 0 468.545 3.823 50 0 JHAARO [NH2+]=C1NC(SCC(=O)Nc2ccc(Br)cc2)=N[C@H](c2c[nH]c3ccccc32)N1 ZINC000013579111 555517963 /nfs/dbraw/zinc/51/79/63/555517963.db2.gz LAUAFUGYLFGLEL-QGZVFWFLSA-N 1 0 457.357 3.575 50 0 JHAARO Cc1ccc(NC(=O)CCc2nnc3ccc(N4CC[NH+](C5CCCCC5)CC4)nn32)cc1C ZINC000009831668 555534289 /nfs/dbraw/zinc/53/42/89/555534289.db2.gz SCQXXIZYSVCBMV-UHFFFAOYSA-N 1 0 461.614 3.767 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2CCC(C)CC2)[C@@H]1c1ccc(F)cc1 ZINC000009835523 555540418 /nfs/dbraw/zinc/54/04/18/555540418.db2.gz BKUJJWSPPLLACU-UIOOFZCWSA-N 1 0 481.612 3.991 50 0 JHAARO Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCCC[NH+]3CCCCC3)nn2c1C ZINC000009841025 555543507 /nfs/dbraw/zinc/54/35/07/555543507.db2.gz CFMBDKVNEYZNOF-UHFFFAOYSA-N 1 0 466.655 3.725 50 0 JHAARO CC[NH+](CC)C[C@@H](C)CNC(=O)CSc1nc2nc(C)c(Cc3ccc(C)cc3)c(C)n2n1 ZINC000020116702 555654265 /nfs/dbraw/zinc/65/42/65/555654265.db2.gz QNXDEXGKQXUEDV-SFHVURJKSA-N 1 0 468.671 3.827 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)NC3CCCCCC3)cc12 ZINC000020136169 555660388 /nfs/dbraw/zinc/66/03/88/555660388.db2.gz YOCMSNZIWFECTN-UHFFFAOYSA-N 1 0 451.615 3.853 50 0 JHAARO Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccccc2C[NH+]2CCCCC2)C(C)C)cc1 ZINC000010281544 555672609 /nfs/dbraw/zinc/67/26/09/555672609.db2.gz SXVGWJYBCZCOEQ-DEOSSOPVSA-N 1 0 457.640 3.600 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21 ZINC000020180744 555687033 /nfs/dbraw/zinc/68/70/33/555687033.db2.gz JJGXKOVORLVPNN-HLILLCKBSA-N 1 0 451.542 3.973 50 0 JHAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000014165090 555717978 /nfs/dbraw/zinc/71/79/78/555717978.db2.gz AGMAKNGMJUZLAG-DNQXCXABSA-N 1 0 471.557 3.830 50 0 JHAARO Cc1oc(-c2ccc(C)cc2)nc1CS(=O)(=O)CC(=O)NCCC[N@@H+](C)Cc1ccccc1 ZINC000020241850 555737686 /nfs/dbraw/zinc/73/76/86/555737686.db2.gz CVCLXMZZSXWODZ-UHFFFAOYSA-N 1 0 469.607 3.512 50 0 JHAARO CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC(C)(C)[NH2+]1 ZINC000010813775 555741880 /nfs/dbraw/zinc/74/18/80/555741880.db2.gz MYPOXQJPNOCNOP-UHFFFAOYSA-N 1 0 476.470 3.820 50 0 JHAARO CSc1cccc2sc(N(CC[NH+](C)C)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc21 ZINC000010812948 555741905 /nfs/dbraw/zinc/74/19/05/555741905.db2.gz SXJXISOWKFWBLV-UHFFFAOYSA-N 1 0 463.650 3.559 50 0 JHAARO c1coc(C[NH+]2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)c1 ZINC000020255611 555743789 /nfs/dbraw/zinc/74/37/89/555743789.db2.gz ADYBONYWUCGLMS-UHFFFAOYSA-N 1 0 467.639 3.723 50 0 JHAARO CC[NH+](CC)[C@H](CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)c1cccc(OC)c1 ZINC000010917619 555747345 /nfs/dbraw/zinc/74/73/45/555747345.db2.gz BOJDOOCCZRDPHV-HXUWFJFHSA-N 1 0 492.546 3.900 50 0 JHAARO CC[NH+](CC)Cc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000014252023 555753986 /nfs/dbraw/zinc/75/39/86/555753986.db2.gz QNXTYFATNCQQNE-UHFFFAOYSA-N 1 0 464.031 3.896 50 0 JHAARO CC[NH+]1CCC(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCC4)CC1 ZINC000011197488 555766046 /nfs/dbraw/zinc/76/60/46/555766046.db2.gz HBQLQWHIRBSODU-UHFFFAOYSA-N 1 0 496.702 3.882 50 0 JHAARO COc1cccc([C@H](CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)[NH+](C)C)c1 ZINC000011603928 555789546 /nfs/dbraw/zinc/78/95/46/555789546.db2.gz OLZSTMZBAUTSJV-QFIPXVFZSA-N 1 0 488.426 3.729 50 0 JHAARO CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N(C)C[C@@H]3CCC[N@H+](CC)C3)c21 ZINC000011784737 555816152 /nfs/dbraw/zinc/81/61/52/555816152.db2.gz WAUFQMLIQYEKHK-IBGZPJMESA-N 1 0 492.624 3.507 50 0 JHAARO COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cc3ccccc3[nH]1)CC2 ZINC000014536416 555825781 /nfs/dbraw/zinc/82/57/81/555825781.db2.gz WAIWRHQXHIGHPI-UHFFFAOYSA-N 1 0 472.589 3.581 50 0 JHAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]Cc4cc(F)cc(F)c4)CC3)cc2)CC1 ZINC000011791449 555827835 /nfs/dbraw/zinc/82/78/35/555827835.db2.gz YTPQMDPEOYQIGS-UHFFFAOYSA-N 1 0 486.563 3.638 50 0 JHAARO COc1cccc(OC)c1C[NH+]1CCC2(CC1)c1ccccc1[C@@H](NC(=O)CSC)[C@@H]2OC ZINC000011812730 555828387 /nfs/dbraw/zinc/82/83/87/555828387.db2.gz YWUCEJRLLJQZAI-RPBOFIJWSA-N 1 0 470.635 3.787 50 0 JHAARO C[C@H](NC(=O)C1CCOCC1)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000011815028 555830249 /nfs/dbraw/zinc/83/02/49/555830249.db2.gz JVLBNWZORIYIMS-FQEVSTJZSA-N 1 0 459.594 3.607 50 0 JHAARO O=C([C@@H]1CC12CC[NH+](Cc1cccc3c1OCO3)CC2)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000011870248 555846331 /nfs/dbraw/zinc/84/63/31/555846331.db2.gz GTEKXJAFMKPYDY-AAHGLTIQSA-N 1 0 473.617 3.875 50 0 JHAARO CCOC(=O)N1CCC([NH+]2CCC3(C[C@H]3C(=O)NCC3(c4ccccc4)CCOCC3)CC2)CC1 ZINC000011872729 555848013 /nfs/dbraw/zinc/84/80/13/555848013.db2.gz ISGWUWQJDYZEBL-DEOSSOPVSA-N 1 0 483.653 3.574 50 0 JHAARO Cc1ccccc1-n1cc(C[N@@H+](C)C2CCN(c3ccc(C(=O)N4CCC[C@H](O)C4)cc3)CC2)cn1 ZINC000011880448 555848639 /nfs/dbraw/zinc/84/86/39/555848639.db2.gz GMNPRKRDGMBZIN-MHZLTWQESA-N 1 0 487.648 3.878 50 0 JHAARO O=C(NCc1ccccc1F)c1ccc(N2CCC([NH+]3CCN(c4ccccn4)CC3)CC2)cc1 ZINC000015004681 555849558 /nfs/dbraw/zinc/84/95/58/555849558.db2.gz TVYSLSXTSMEBFX-UHFFFAOYSA-N 1 0 473.596 3.942 50 0 JHAARO Cc1ccc(-c2ccnc(-n3ncc(C(=O)N4CC[NH+]([C@H]5CCc6ccccc6C5)CC4)c3C)n2)o1 ZINC000015007805 555852213 /nfs/dbraw/zinc/85/22/13/555852213.db2.gz GSKGRUSNUHBMSO-QHCPKHFHSA-N 1 0 482.588 3.854 50 0 JHAARO CCOC(=O)c1csc(CC[NH2+][C@H]2CCc3c(sc4ncn(C5CCCC5)c(=O)c34)C2)n1 ZINC000015009230 555853402 /nfs/dbraw/zinc/85/34/02/555853402.db2.gz ZURZRJPCKWCSTI-AWEZNQCLSA-N 1 0 472.636 3.896 50 0 JHAARO COc1ccc2ccccc2c1C[N@H+]1CCc2nnc(CCNC(=O)c3ccc(C)cc3)n2CC1 ZINC000011909051 555856383 /nfs/dbraw/zinc/85/63/83/555856383.db2.gz JDRXSWZCWRHUCV-UHFFFAOYSA-N 1 0 469.589 3.779 50 0 JHAARO Cc1c(C(=O)N2CC[NH+](C3CCCC3)CC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 ZINC000015069017 555868574 /nfs/dbraw/zinc/86/85/74/555868574.db2.gz XDHVOOUCAFOHLX-UHFFFAOYSA-N 1 0 456.594 3.827 50 0 JHAARO COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NC[C@@H]4CCC[N@@H+]5CCCC[C@H]45)c3C)nc1-2 ZINC000012027970 555886322 /nfs/dbraw/zinc/88/63/22/555886322.db2.gz MMVUXQUVMZJUEV-NBGIEHNGSA-N 1 0 486.620 3.739 50 0 JHAARO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2COC)C1 ZINC000012039784 555892651 /nfs/dbraw/zinc/89/26/51/555892651.db2.gz QFBRDGWPKYPICG-SFHVURJKSA-N 1 0 468.627 3.710 50 0 JHAARO CCOC(=O)C1CC[NH+](Cc2cc3ccc(OC)cc3n(Cc3ccccc3F)c2=O)CC1 ZINC000012040635 555893236 /nfs/dbraw/zinc/89/32/36/555893236.db2.gz QYCNUGPIVHNLGO-UHFFFAOYSA-N 1 0 452.526 3.973 50 0 JHAARO COC(=O)CC[C@H]1CN(Cc2ccc(F)c(F)c2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000012041660 555894022 /nfs/dbraw/zinc/89/40/22/555894022.db2.gz WHOBREUVHTWBQG-XUZZJYLKSA-N 1 0 487.591 3.939 50 0 JHAARO COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)[NH+]2CCCCC2)cc1 ZINC000015478328 555910791 /nfs/dbraw/zinc/91/07/91/555910791.db2.gz WULLAGNMSHSGFO-JOCHJYFZSA-N 1 0 491.679 3.501 50 0 JHAARO COc1ccc(NC(=O)C[N@H+](Cc2ccc(F)cc2)C2CCCCC2)cc1S(=O)(=O)N(C)C ZINC000015483823 555911126 /nfs/dbraw/zinc/91/11/26/555911126.db2.gz HARLNSYASVJRHU-UHFFFAOYSA-N 1 0 477.602 3.858 50 0 JHAARO CCN(CC)C(=O)[C@@H]1CCC[N@@H+]([C@H]2CCC(=O)N(Cc3cc4c(cc3Cl)OCO4)CC2)C1 ZINC000012134258 555912796 /nfs/dbraw/zinc/91/27/96/555912796.db2.gz VQGJWSVKQKWFJU-MJGOQNOKSA-N 1 0 464.006 3.530 50 0 JHAARO COc1cccc(CNc2ncnc3sc(C(=O)NCC[NH+]4CCCCC4)c(C)c32)c1OC ZINC000012164846 555932513 /nfs/dbraw/zinc/93/25/13/555932513.db2.gz LYAXTRKLNDXKCY-UHFFFAOYSA-N 1 0 469.611 3.845 50 0 JHAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(n2)sc(C(=O)OC)c3NC(=O)C2CC2)C1 ZINC000012191453 555938736 /nfs/dbraw/zinc/93/87/36/555938736.db2.gz ZGQORTKRGSEFQI-MRXNPFEDSA-N 1 0 472.611 3.512 50 0 JHAARO COc1ccc(-c2noc(N3CCC[C@H](C(=O)NCCC[NH+]4[C@@H](C)CCC[C@@H]4C)C3)n2)cc1 ZINC000015679014 555944509 /nfs/dbraw/zinc/94/45/09/555944509.db2.gz KBNHTQVJMYCIKG-ZJOUEHCJSA-N 1 0 455.603 3.731 50 0 JHAARO O=C(NCCC[NH+]1CCCCC1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000015681238 555950307 /nfs/dbraw/zinc/95/03/07/555950307.db2.gz QXKNVKNXJYYAMH-UHFFFAOYSA-N 1 0 488.636 3.507 50 0 JHAARO COc1ccccc1C[NH+]1CCC(CNS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)CS3)CC1 ZINC000015731218 555974414 /nfs/dbraw/zinc/97/44/14/555974414.db2.gz NCUYXXLEKODMGJ-QGZVFWFLSA-N 1 0 489.663 3.566 50 0 JHAARO CN1CC[NH+](C2(CNC(=O)CCn3ccc4cc(Br)ccc43)CCCCC2)CC1 ZINC000022935370 555988281 /nfs/dbraw/zinc/98/82/81/555988281.db2.gz VGZOJRGFPFFNOI-UHFFFAOYSA-N 1 0 461.448 3.860 50 0 JHAARO C[NH+]1CCN(CCCN2C(=O)c3cc4ccccc4n3C[C@@]2(C)C(=O)NC2CCCCCCC2)CC1 ZINC000022936412 555989084 /nfs/dbraw/zinc/98/90/84/555989084.db2.gz CSVGAERCBAHNGN-LJAQVGFWSA-N 1 0 493.696 3.722 50 0 JHAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)[C@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000022937722 555990593 /nfs/dbraw/zinc/99/05/93/555990593.db2.gz ZDPITTFEJQJFCA-MUUNZHRXSA-N 1 0 482.628 3.582 50 0 JHAARO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1CC[NH+](C2CCCCC2)CC1 ZINC000022939382 555992752 /nfs/dbraw/zinc/99/27/52/555992752.db2.gz PHWOCDHEFKLYMS-KRWDZBQOSA-N 1 0 456.587 3.631 50 0 JHAARO COc1ccc(Cn2c(C)cc(O)c([C@@H](c3cccc(Cl)c3)N3CC[NH+](C)CC3)c2=O)cc1 ZINC000023086469 556007397 /nfs/dbraw/zinc/00/73/97/556007397.db2.gz CBQMQUHQAOGAQK-RUZDIDTESA-N 1 0 467.997 3.909 50 0 JHAARO CC[NH+](CC)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccccc1 ZINC000023174875 556026916 /nfs/dbraw/zinc/02/69/16/556026916.db2.gz KVOHWUGQJCFYRG-JOCHJYFZSA-N 1 0 479.593 3.565 50 0 JHAARO C[C@H](c1ccon1)N(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CC[NH+](C)CC1 ZINC000023339323 556047763 /nfs/dbraw/zinc/04/77/63/556047763.db2.gz DNSDTCKODXIZLV-LJQANCHMSA-N 1 0 466.557 3.827 50 0 JHAARO O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H]([NH2+]Cc2c(F)cccc2F)CN1Cc1ccccc1 ZINC000023360037 556048895 /nfs/dbraw/zinc/04/88/95/556048895.db2.gz DOZOGNGXZATYOM-OFVILXPXSA-N 1 0 493.554 3.785 50 0 JHAARO COc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3C[N@@H+](C)CC[C@H]32)cc1S(=O)(=O)NC1CCCC1 ZINC000012569558 556072408 /nfs/dbraw/zinc/07/24/08/556072408.db2.gz WLNCQOMVAZBOMU-FYYLOGMGSA-N 1 0 483.634 3.673 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 ZINC000015957496 556089084 /nfs/dbraw/zinc/08/90/84/556089084.db2.gz JYYVTBRVTVMGPU-HNFJUSDZSA-N 1 0 471.601 3.989 50 0 biogenic JHAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015959930 556092482 /nfs/dbraw/zinc/09/24/82/556092482.db2.gz WUDQOZHPNAPWJM-MVPDCNEZSA-N 1 0 499.998 3.854 50 0 biogenic JHAARO Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001928 556107343 /nfs/dbraw/zinc/10/73/43/556107343.db2.gz UWFRZUWQZYUDEX-FXKZBUDASA-N 1 0 456.329 3.733 50 0 JHAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21 ZINC000016009784 556108576 /nfs/dbraw/zinc/10/85/76/556108576.db2.gz QUUOLNOCVLQBOI-SUWCGCSTSA-N 1 0 476.385 3.672 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016012827 556111656 /nfs/dbraw/zinc/11/16/56/556111656.db2.gz RPUXJFZEEZEZIQ-KSYXXAMZSA-N 1 0 451.954 3.533 50 0 JHAARO CCCS(=O)(=O)Nc1cccc(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000024751516 556149331 /nfs/dbraw/zinc/14/93/31/556149331.db2.gz MPUQHYQMYMJXOB-UHFFFAOYSA-N 1 0 450.004 3.886 50 0 JHAARO CC[N@H+](CCC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)N(CCc1ccccc1)Cc1cccs1 ZINC000024978840 556167453 /nfs/dbraw/zinc/16/74/53/556167453.db2.gz HPFBWSHMNKYVKY-UHFFFAOYSA-N 1 0 492.645 3.769 50 0 JHAARO Cc1ccc(N2C(=O)N(CC(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCC3)C(=O)[C@@H]2C)cc1 ZINC000012998804 556191648 /nfs/dbraw/zinc/19/16/48/556191648.db2.gz MASAUPFWIJNRDW-AVRDEDQJSA-N 1 0 468.985 3.759 50 0 JHAARO C[NH+](C)CC(=O)N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc32)CC1 ZINC000013006732 556198468 /nfs/dbraw/zinc/19/84/68/556198468.db2.gz WGKFGZNGEPENDU-UHFFFAOYSA-N 1 0 481.394 3.510 50 0 JHAARO CCCCn1c(N)c(N(CCC(C)C)C(=O)C[NH2+][C@@H](C)c2cccc3ccccc32)c(=O)[nH]c1=O ZINC000013039455 556240487 /nfs/dbraw/zinc/24/04/87/556240487.db2.gz NKJSJEYZYVZGEO-IBGZPJMESA-N 1 0 479.625 3.802 50 0 JHAARO COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000017362862 556259889 /nfs/dbraw/zinc/25/98/89/556259889.db2.gz OGRYNVLYRAZHES-UHFFFAOYSA-N 1 0 483.568 3.886 50 0 JHAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)C1 ZINC000027146740 556274782 /nfs/dbraw/zinc/27/47/82/556274782.db2.gz JJNUAKCOHHUXKY-AHRSHGDUSA-N 1 0 453.627 3.928 50 0 JHAARO COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)[NH+](C)C)c1 ZINC000018016952 556276903 /nfs/dbraw/zinc/27/69/03/556276903.db2.gz GLTJMOYIVIIOGM-AREMUKBSSA-N 1 0 495.645 3.668 50 0 JHAARO O=C1C[C@H]([NH2+]C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1c1ccc(F)cc1 ZINC000018140848 556293251 /nfs/dbraw/zinc/29/32/51/556293251.db2.gz OETJQQIZVBNSIO-KRWDZBQOSA-N 1 0 470.854 3.783 50 0 JHAARO COc1ccccc1[C@H](CNC(=O)Cc1csc(NC(=O)c2ccccc2)n1)[NH+]1CCCC1 ZINC000027572577 556298837 /nfs/dbraw/zinc/29/88/37/556298837.db2.gz BLCIXEFMJYDFHC-NRFANRHFSA-N 1 0 464.591 3.900 50 0 JHAARO COc1ccccc1[C@H]1CCC[N@@H+]1C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 ZINC000019217889 556334660 /nfs/dbraw/zinc/33/46/60/556334660.db2.gz GXWLXNFSEKPBKR-HHHXNRCGSA-N 1 0 492.664 3.563 50 0 JHAARO O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CC[N@@H+](Cc1cnc(-c3ccccc3)s1)CC2 ZINC000019800285 556377265 /nfs/dbraw/zinc/37/72/65/556377265.db2.gz ZMSCXKUPLKJHJM-UHFFFAOYSA-N 1 0 490.608 3.500 50 0 JHAARO COc1cccc([C@H](CNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)[NH+]2CCCC2)c1 ZINC000030926322 556388020 /nfs/dbraw/zinc/38/80/20/556388020.db2.gz XFLGXCSDXBOLLM-FQEVSTJZSA-N 1 0 490.530 3.654 50 0 JHAARO CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NC[C@@H](O)C[NH+](C)C)c2c1C ZINC000031576326 556399410 /nfs/dbraw/zinc/39/94/10/556399410.db2.gz SLFYKMHVSDYSPD-OAHLLOKOSA-N 1 0 460.625 3.803 50 0 JHAARO COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc(Br)c1O ZINC000032622614 556452347 /nfs/dbraw/zinc/45/23/47/556452347.db2.gz QUFMOOBZPAJXDU-LJQANCHMSA-N 1 0 487.350 3.767 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccc(F)c1 ZINC000032732572 556477119 /nfs/dbraw/zinc/47/71/19/556477119.db2.gz KLOOGRFGFMDAEF-FQEVSTJZSA-N 1 0 467.994 3.686 50 0 JHAARO O=C(Cn1cnc2c3ccccc3oc2c1=O)NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000032819085 556503480 /nfs/dbraw/zinc/50/34/80/556503480.db2.gz JDZNCPCGFVWNGQ-IBGZPJMESA-N 1 0 450.926 3.749 50 0 JHAARO COc1cc(OC)c(C2=CC[N@H+](CCC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)c(OC)c1 ZINC000032870937 556518220 /nfs/dbraw/zinc/51/82/20/556518220.db2.gz SLQAWIDAQOYADN-UHFFFAOYSA-N 1 0 481.593 3.667 50 0 JHAARO C[NH+]1CCN(c2ccc(NC(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)cn2)CC1 ZINC000008724142 569599573 /nfs/dbraw/zinc/59/95/73/569599573.db2.gz WAAAJFBBRQGFKD-QHCPKHFHSA-N 1 0 477.996 3.987 50 0 JHAARO Cc1cc2nc(C)c(=O)n(CC(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)c2cc1C ZINC000032974671 569605629 /nfs/dbraw/zinc/60/56/29/569605629.db2.gz YVBLJIGGNFQAGJ-UHFFFAOYSA-N 1 0 460.622 3.783 50 0 JHAARO C[NH+](C)CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(COc2ccccc2)cc1 ZINC000032978751 569606620 /nfs/dbraw/zinc/60/66/20/569606620.db2.gz FCSNNYSFHUWYTR-UHFFFAOYSA-N 1 0 456.546 3.706 50 0 JHAARO Cc1cc(=O)c(C(=O)N[C@H](C)C[NH+]2C[C@@H](C)C[C@H](C)C2)nn1-c1ccccc1C(F)(F)F ZINC000060015895 569608368 /nfs/dbraw/zinc/60/83/68/569608368.db2.gz FSLPRWVLGXBJGR-HRCADAONSA-N 1 0 450.505 3.656 50 0 JHAARO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@H](Cc1ccccc1)C[NH+]1CCCCC1 ZINC000062626249 569613637 /nfs/dbraw/zinc/61/36/37/569613637.db2.gz HCCGTYBIRMCBQZ-HXUWFJFHSA-N 1 0 488.558 3.906 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@@H]1CCCN(c2nc(=O)c3scc(-c4ccccc4)c3[nH]2)C1 ZINC000064611677 569623135 /nfs/dbraw/zinc/62/31/35/569623135.db2.gz VIKHHTFZAPHNDT-LJQANCHMSA-N 1 0 467.639 3.716 50 0 JHAARO COCC(=O)N(C[C@@H]1C[N@H+](Cc2cc(OC)cc(OC)c2)C[C@@H]1c1cccc(F)c1)C(C)C ZINC000034740833 569655568 /nfs/dbraw/zinc/65/55/68/569655568.db2.gz UQUTVXUXMKAFKL-SQJMNOBHSA-N 1 0 458.574 3.942 50 0 JHAARO CCNc1cc(N2CCC[C@@H](CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)ncn1 ZINC000065244949 569669843 /nfs/dbraw/zinc/66/98/43/569669843.db2.gz OPLSJQBPMIPDSF-QFIPXVFZSA-N 1 0 450.631 3.686 50 0 JHAARO C[NH+](C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccccc1 ZINC000034921475 569672396 /nfs/dbraw/zinc/67/23/96/569672396.db2.gz UVZGSLMRLIAKNT-UHFFFAOYSA-N 1 0 456.539 3.797 50 0 JHAARO CN(C(=O)c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1ccccc1F)C1CC[NH+](C)CC1 ZINC000034921951 569672807 /nfs/dbraw/zinc/67/28/07/569672807.db2.gz DQYGDOYKGWYVRJ-UHFFFAOYSA-N 1 0 463.513 3.921 50 0 JHAARO O=S(=O)(c1nnn2c1nc(N1CC[NH+](C3CCCCC3)CC1)c1ccccc12)c1ccccc1 ZINC000067262627 569683150 /nfs/dbraw/zinc/68/31/50/569683150.db2.gz ZNNNQNOEDQDDCC-UHFFFAOYSA-N 1 0 476.606 3.565 50 0 JHAARO C[NH+]1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc2)CC1 ZINC000067613528 569688720 /nfs/dbraw/zinc/68/87/20/569688720.db2.gz IUDWEYBGPKNLDZ-UHFFFAOYSA-N 1 0 477.030 3.519 50 0 JHAARO CCCCOc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)C[C@@H](C)c2ccccc2)cc1 ZINC000035421888 569692333 /nfs/dbraw/zinc/69/23/33/569692333.db2.gz UZUZUHHQYNRTIR-JOCHJYFZSA-N 1 0 451.611 3.933 50 0 JHAARO COc1ccc(C[N@@H+]2CCCN(C(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1 ZINC000070036486 569695034 /nfs/dbraw/zinc/69/50/34/569695034.db2.gz MRNHQKSZWLHNOH-QFIPXVFZSA-N 1 0 470.013 3.935 50 0 JHAARO O=C([C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1)N1CCC([NH+]2CCCCC2)CC1 ZINC000035455099 569697645 /nfs/dbraw/zinc/69/76/45/569697645.db2.gz LTSBHTBBNJRBDT-NRFANRHFSA-N 1 0 451.590 3.976 50 0 JHAARO O=C(CC1CCN(C(=O)Nc2ccccc2)CC1)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000035528941 569699954 /nfs/dbraw/zinc/69/99/54/569699954.db2.gz UEBFHZQYGTXSBJ-UHFFFAOYSA-N 1 0 481.616 3.788 50 0 JHAARO COc1ccc([C@@H](CNC(=O)CCc2nc3cc(Br)cnc3[nH]2)[NH+]2CCCC2)cc1 ZINC000079487738 569707600 /nfs/dbraw/zinc/70/76/00/569707600.db2.gz KUVZLXLCLGPLBY-LJQANCHMSA-N 1 0 472.387 3.615 50 0 JHAARO Cc1cccc(Cl)c1S(=O)(=O)Oc1cccc(CN(CC[NH+](C)C)C(=O)NC(C)C)c1 ZINC000085405126 569710223 /nfs/dbraw/zinc/71/02/23/569710223.db2.gz GTNHWLINMAYJHA-UHFFFAOYSA-N 1 0 468.019 3.898 50 0 JHAARO Cc1ncc(C[NH2+][C@@H](CO)Cc2ccccc2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc21 ZINC000095473868 569723963 /nfs/dbraw/zinc/72/39/63/569723963.db2.gz URUPQITWBKZLDH-OAQYLSRUSA-N 1 0 458.514 3.832 50 0 JHAARO COCC[NH+]1CCN(c2nc3nn(-c4ccc(Cl)cc4)c(N)c3c(-c3ccc(F)cc3)n2)CC1 ZINC000035930079 569731534 /nfs/dbraw/zinc/73/15/34/569731534.db2.gz IDJKDHSOOPHCOB-UHFFFAOYSA-N 1 0 481.963 3.626 50 0 JHAARO COc1cc2c(cc1OC)C[N@H+](CCC(=O)Nc1ccc3c(c1)nc(CN1CCCCC1)n3C)CC2 ZINC000096223544 569739775 /nfs/dbraw/zinc/73/97/75/569739775.db2.gz GKJOJUTUYLIMPV-UHFFFAOYSA-N 1 0 491.636 3.963 50 0 JHAARO CC[C@@H](C)[C@@H]1NC2(CCN(C(=O)NC(C)(C)C)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027904 569751051 /nfs/dbraw/zinc/75/10/51/569751051.db2.gz QNANRKDUCORGHA-QPPBQGQZSA-N 1 0 483.701 3.798 50 0 JHAARO CCc1cc(N2CC[NH+](CC)CC2)nc(SCc2cccc(C(=O)NCc3ccccn3)c2)n1 ZINC000036038485 569752473 /nfs/dbraw/zinc/75/24/73/569752473.db2.gz OLUTYHJIIMXRDY-UHFFFAOYSA-N 1 0 476.650 3.798 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036256907 569758784 /nfs/dbraw/zinc/75/87/84/569758784.db2.gz BKIXRZUYWAJKFU-SQJMNOBHSA-N 1 0 472.649 3.523 50 0 JHAARO Cc1cccc(C(=O)N2CCN([C@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)c1 ZINC000036257027 569758803 /nfs/dbraw/zinc/75/88/03/569758803.db2.gz VGSLTLKICPXZFV-OZXSUGGESA-N 1 0 468.686 3.692 50 0 JHAARO COc1ccccc1C(=O)N(CC[NH+](C)C)Cc1c(-c2cccc(C)c2)noc1N1CCOCC1 ZINC000036314331 569761942 /nfs/dbraw/zinc/76/19/42/569761942.db2.gz CZMZEKYQXGSSPW-UHFFFAOYSA-N 1 0 478.593 3.699 50 0 JHAARO CCc1ccc(C(=O)NC2CCN(c3ccccc3C(=O)N(C)C3CC[NH+](C)CC3)CC2)cc1 ZINC000037277249 569782306 /nfs/dbraw/zinc/78/23/06/569782306.db2.gz QIOASXDJDCHGMY-UHFFFAOYSA-N 1 0 462.638 3.814 50 0 JHAARO CCc1nn(-c2ccc(OC)cc2)c(Oc2ccccc2F)c1CCC(=O)NCC[NH+](C)C ZINC000037278528 569782396 /nfs/dbraw/zinc/78/23/96/569782396.db2.gz RKZKRSLHXMABHX-UHFFFAOYSA-N 1 0 454.546 3.985 50 0 JHAARO COc1ccc(-n2nc3nc(N4CC[NH+](C(C)C)CC4)nc(-c4cccc(OC)c4)c3c2N)cc1 ZINC000037361297 569784232 /nfs/dbraw/zinc/78/42/32/569784232.db2.gz PBLNXWBOXHNNJI-UHFFFAOYSA-N 1 0 473.581 3.612 50 0 JHAARO O=C(NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCC3)CC2)CC1)c1cccc(F)c1 ZINC000037524975 569793383 /nfs/dbraw/zinc/79/33/83/569793383.db2.gz UQOUQGADPHHQMD-UHFFFAOYSA-N 1 0 478.612 3.925 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000101409156 569797050 /nfs/dbraw/zinc/79/70/50/569797050.db2.gz CTJUCMWBVGATGH-AHQSTGFLSA-N 1 0 479.964 3.503 50 0 JHAARO O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c([O-])c1C[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101412441 569797305 /nfs/dbraw/zinc/79/73/05/569797305.db2.gz NVNUSXZBLFZYDO-OAQYLSRUSA-N 1 0 463.553 3.796 50 0 JHAARO CCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCC[NH+](C)C)co3)cc2[C@H]1c1cccc(F)c1 ZINC000037604848 569798635 /nfs/dbraw/zinc/79/86/35/569798635.db2.gz LNMJAYJXOFZNCZ-AREMUKBSSA-N 1 0 494.567 3.568 50 0 JHAARO C[N@@H+]1CCC[C@@H](CNC(=O)c2cc(NC[C@@H]3CC=CCC3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000039344535 569809353 /nfs/dbraw/zinc/80/93/53/569809353.db2.gz FKMZUGRADZPTIS-UXHICEINSA-N 1 0 476.687 3.603 50 0 JHAARO COCCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2ccc3ccccc3c2)CN1Cc1ccccc1Cl ZINC000039550863 569810188 /nfs/dbraw/zinc/81/01/88/569810188.db2.gz OBBPMSYEPTYFKY-ZCYQVOJMSA-N 1 0 451.998 3.989 50 0 JHAARO CC(C)N1C[C@H]([NH2+]Cc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 ZINC000039552202 569810200 /nfs/dbraw/zinc/81/02/00/569810200.db2.gz RPIDMHWKNMDMDU-RTWAWAEBSA-N 1 0 477.527 3.734 50 0 JHAARO CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)N2C(CC(=O)NCC[NH+]3CCCC3)=CSC2=N1 ZINC000102746771 569820184 /nfs/dbraw/zinc/82/01/84/569820184.db2.gz DGGCUIDWAOANQS-OAQYLSRUSA-N 1 0 474.652 3.877 50 0 JHAARO CCC1=C(C(=O)OC)[C@H](c2cccc(OC)c2)N2C(CC(=O)NCC[C@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102763892 569822682 /nfs/dbraw/zinc/82/26/82/569822682.db2.gz VITMDNMPTJWPJD-KOSHJBKYSA-N 1 0 498.649 3.824 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1csc(NC(=O)c2ccc3c(c2)OCO3)n1 ZINC000040355714 569824023 /nfs/dbraw/zinc/82/40/23/569824023.db2.gz HASUUUKHWUHRPL-UHFFFAOYSA-N 1 0 464.547 3.519 50 0 JHAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000103013284 569831757 /nfs/dbraw/zinc/83/17/57/569831757.db2.gz CZDXXTVLUHOGFJ-JTHZHXAOSA-N 1 0 469.516 3.755 50 0 JHAARO CC(C)C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)[C@H]2C(=O)N(C)C(=O)[C@H]12 ZINC000103016852 569831859 /nfs/dbraw/zinc/83/18/59/569831859.db2.gz XBNNTUGQOATRFW-ONFVETCGSA-N 1 0 486.399 3.984 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@H](O)COC ZINC000105004243 569849697 /nfs/dbraw/zinc/84/96/97/569849697.db2.gz NURVWNZHPAZHMX-RBBKRZOGSA-N 1 0 460.640 3.589 50 0 JHAARO CC(C)OC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)C ZINC000105004667 569849896 /nfs/dbraw/zinc/84/98/96/569849896.db2.gz OTQOSJTWWMLCFU-NZQKXSOJSA-N 1 0 478.630 3.888 50 0 JHAARO O=C(Cc1ccc(F)cc1)N1CCC[C@H](C(=O)NC[C@H]2CCCC[N@@H+]2Cc2ccccc2)C1 ZINC000107345276 569856407 /nfs/dbraw/zinc/85/64/07/569856407.db2.gz OOUGEVGPMSIISH-UKILVPOCSA-N 1 0 451.586 3.778 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@@H](O)COC(C)C ZINC000169680331 569870298 /nfs/dbraw/zinc/87/02/98/569870298.db2.gz QLUWLHXIEHHEKB-IFMALSPDSA-N 1 0 490.666 3.759 50 0 JHAARO C[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000229741307 570041110 /nfs/dbraw/zinc/04/11/10/570041110.db2.gz ODMUHLLGFBKAMT-PMACEKPBSA-N 1 0 473.568 3.544 50 0 JHAARO C[C@@H]1CCC[C@@H](C)N1C(=O)CN1Cc2ccccc2C[C@H]1C(=O)NCCc1ccc(F)cc1 ZINC000239761814 570052803 /nfs/dbraw/zinc/05/28/03/570052803.db2.gz CKOASFLVIVZRQV-FHAGJXEFSA-N 1 0 451.586 3.701 50 0 JHAARO CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2S(=O)(=O)c2c(C)cc(OC)cc2C)CC1 ZINC000241515621 570053258 /nfs/dbraw/zinc/05/32/58/570053258.db2.gz OGODXZJNAPQEJJ-ZTCOLXNVSA-N 1 0 491.698 3.577 50 0 JHAARO O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1ccccc1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 ZINC000245246814 570059118 /nfs/dbraw/zinc/05/91/18/570059118.db2.gz OVVDUZGLCBHRFU-AVJFOWIRSA-N 1 0 491.469 3.873 50 0 JHAARO O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000245247251 570059406 /nfs/dbraw/zinc/05/94/06/570059406.db2.gz SQQSONVXBXENPA-IMIIHFCZSA-N 1 0 457.917 3.508 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000245247918 570059434 /nfs/dbraw/zinc/05/94/34/570059434.db2.gz YWNYZYIBJDIZLN-FZVPRWPTSA-N 1 0 451.526 3.888 50 0 JHAARO CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000245327907 570065481 /nfs/dbraw/zinc/06/54/81/570065481.db2.gz LEQMHXGNBDVRDC-NZQKXSOJSA-N 1 0 478.630 3.892 50 0 JHAARO CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C1CC1 ZINC000245329648 570066377 /nfs/dbraw/zinc/06/63/77/570066377.db2.gz URESGDSICBJLBE-DENIHFKCSA-N 1 0 479.042 3.768 50 0 JHAARO COC(=O)CC[C@@H]1C[N@H+](Cc2ccccc2)CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1 ZINC000247967190 570071818 /nfs/dbraw/zinc/07/18/18/570071818.db2.gz STCFINHHCXKXIR-ISKFKSNPSA-N 1 0 452.595 3.906 50 0 JHAARO COc1ccc([C@@H]2[C@H](C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 ZINC000253411213 570097642 /nfs/dbraw/zinc/09/76/42/570097642.db2.gz OILQJUJLILEBSB-QGTUIOLUSA-N 1 0 461.606 3.986 50 0 biogenic JHAARO Cc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3c[nH]c4ccccc34)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000253487525 570099826 /nfs/dbraw/zinc/09/98/26/570099826.db2.gz LLJXKGUBFDFFLN-XHHBKWMTSA-N 1 0 494.526 3.783 50 0 JHAARO Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC2CC[NH+](Cc3cccnc3)CC2)c2ccccc21 ZINC000263587563 570172125 /nfs/dbraw/zinc/17/21/25/570172125.db2.gz IIJVDJIOICZESA-DEOSSOPVSA-N 1 0 491.636 3.790 50 0 JHAARO O=C(c1ccccc1)[C@H]1CCC[N@@H+](C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)C1 ZINC000299760874 570174745 /nfs/dbraw/zinc/17/47/45/570174745.db2.gz PTZBBDRYSKIRQB-DEOSSOPVSA-N 1 0 461.606 3.723 50 0 JHAARO COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCC(C)(C)C[NH+](C)C)c3C3CC3)ncc1CC2 ZINC000299793626 570177213 /nfs/dbraw/zinc/17/72/13/570177213.db2.gz IAUABSNMWMMZQB-UHFFFAOYSA-N 1 0 474.609 3.632 50 0 JHAARO CCOc1cc(C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+](C)C)cc(Br)c1OC ZINC000003415475 194317074 /nfs/dbraw/zinc/31/70/74/194317074.db2.gz XZUAUCJVHKLNSD-SFHVURJKSA-N 1 0 451.361 3.898 50 0 JHAARO Cc1ccc(S(=O)(=O)N(CCC(=O)NC[C@H](c2ccccc2)[NH+](C)C)c2ccccc2)cc1 ZINC000003457636 194329992 /nfs/dbraw/zinc/32/99/92/194329992.db2.gz LEIARAFEQIUUQY-RUZDIDTESA-N 1 0 465.619 4.000 50 0 JHAARO COc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCCC[N@H+](C)C2CCCCC2)c(OC)c1 ZINC000003670401 194357977 /nfs/dbraw/zinc/35/79/77/194357977.db2.gz ITAQICFYXQDNPP-MHZLTWQESA-N 1 0 496.608 3.672 50 0 JHAARO CC[NH+](CC)CCNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1 ZINC000003670480 194358396 /nfs/dbraw/zinc/35/83/96/194358396.db2.gz QAESPSSMYVLMRN-QHCPKHFHSA-N 1 0 489.414 3.721 50 0 JHAARO O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000009406260 194746542 /nfs/dbraw/zinc/74/65/42/194746542.db2.gz VHSDEEHKDCWXOP-UHFFFAOYSA-N 1 0 474.580 3.854 50 0 JHAARO Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)cc2)cc1C ZINC000009596703 194795459 /nfs/dbraw/zinc/79/54/59/194795459.db2.gz FLPKPFCKBXKMFI-DEOSSOPVSA-N 1 0 481.618 3.942 50 0 JHAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(OC)c(Br)c2)CC1 ZINC000009908002 195018702 /nfs/dbraw/zinc/01/87/02/195018702.db2.gz KQHPNBGPFCTYTN-UHFFFAOYSA-N 1 0 476.371 3.639 50 0 JHAARO COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)cc2)c1 ZINC000009884753 195013650 /nfs/dbraw/zinc/01/36/50/195013650.db2.gz IZCMSRMCEDVXGG-UHFFFAOYSA-N 1 0 474.561 3.717 50 0 JHAARO COc1cccc([C@H](CNC(=O)COc2ccc(F)cc2Br)[NH+]2CCCC2)c1 ZINC000012758423 195109599 /nfs/dbraw/zinc/10/95/99/195109599.db2.gz CMAQMUMNWNBLJF-IBGZPJMESA-N 1 0 451.336 3.929 50 0 JHAARO C[NH+](C)Cc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000012771031 195117560 /nfs/dbraw/zinc/11/75/60/195117560.db2.gz DOBGIAQYLUUCDS-UHFFFAOYSA-N 1 0 486.037 3.909 50 0 JHAARO CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)[NH+](C)C)cc1 ZINC000012789821 195130879 /nfs/dbraw/zinc/13/08/79/195130879.db2.gz QXJOCBXWOAPPJF-VWLOTQADSA-N 1 0 471.667 3.686 50 0 JHAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012853758 195156142 /nfs/dbraw/zinc/15/61/42/195156142.db2.gz LNMHAKJOYHSHIH-UHFFFAOYSA-N 1 0 465.635 3.531 50 0 JHAARO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCCCC1)NCCc1ccccc1 ZINC000020644035 195194479 /nfs/dbraw/zinc/19/44/79/195194479.db2.gz MEYBQPYUGFRCTC-UHFFFAOYSA-N 1 0 464.635 3.724 50 0 JHAARO CCn1c2ccccc2c2cc(C[N@H+]3CCc4nnc([C@@H](C)NC(=O)CCOC)n4CC3)ccc21 ZINC000020776978 195223999 /nfs/dbraw/zinc/22/39/99/195223999.db2.gz WSNFWFLPPMJHOB-LJQANCHMSA-N 1 0 474.609 3.678 50 0 JHAARO COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CC[N@H+](Cc1ccccc1-c1ccco1)CC2 ZINC000020907340 195245569 /nfs/dbraw/zinc/24/55/69/195245569.db2.gz ROSDMVNBQYUMHR-NRFANRHFSA-N 1 0 492.572 3.901 50 0 JHAARO O=C1CCCc2cc(S(=O)(=O)NCC3CC[NH+](Cc4cccc(Cl)c4)CC3)ccc2N1 ZINC000021888167 195325406 /nfs/dbraw/zinc/32/54/06/195325406.db2.gz IMNYAHUKRZEPMM-UHFFFAOYSA-N 1 0 462.015 3.805 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2ccc(NC(=O)N3CCCCc4ccccc43)cc2)CC1 ZINC000021916067 195332307 /nfs/dbraw/zinc/33/23/07/195332307.db2.gz XVFJURMSZXOWRZ-UHFFFAOYSA-N 1 0 463.626 3.819 50 0 JHAARO CC[NH+](CC)[C@@H](CNC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1)c1ccsc1 ZINC000057885646 195360598 /nfs/dbraw/zinc/36/05/98/195360598.db2.gz GIBCQABHCFZPFG-IBGZPJMESA-N 1 0 450.008 3.542 50 0 JHAARO CCCC[N@@H+]1CCCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl ZINC000058210565 195373848 /nfs/dbraw/zinc/37/38/48/195373848.db2.gz BKLDPSVDGVGSHG-OAHLLOKOSA-N 1 0 462.443 3.819 50 0 JHAARO Cc1nnc(SCC(=O)Nc2ccc(N3CC[NH+](C4CC4)CC3)cc2)n1Cc1ccccc1 ZINC000058305347 195376690 /nfs/dbraw/zinc/37/66/90/195376690.db2.gz DGXCDUMVNKNSGN-UHFFFAOYSA-N 1 0 462.623 3.650 50 0 JHAARO Cc1ccccc1NC(=S)NCCCN1CC[NH+](CCCNC(=S)Nc2ccccc2C)CC1 ZINC000021548853 195314464 /nfs/dbraw/zinc/31/44/64/195314464.db2.gz WYJZXTNWKSIMMO-UHFFFAOYSA-N 1 0 498.766 3.974 50 0 JHAARO CC(C)[N@@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)C[C@H](O)COCc1ccco1 ZINC000036150919 519653092 /nfs/dbraw/zinc/65/30/92/519653092.db2.gz GVZWTJOMIGTLKF-NRFANRHFSA-N 1 0 455.555 3.559 50 0 JHAARO CC(=O)Nc1ccc(C[NH+]2CCC([C@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)s1 ZINC000014991154 519716042 /nfs/dbraw/zinc/71/60/42/519716042.db2.gz XALGUILMMFUUAX-QHCPKHFHSA-N 1 0 458.559 3.568 50 0 JHAARO CC(C)c1ccc(CNC(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccccc3)c2)cc1 ZINC000033034448 519836160 /nfs/dbraw/zinc/83/61/60/519836160.db2.gz LKCMFXCLIIEHBC-UHFFFAOYSA-N 1 0 492.645 3.950 50 0 JHAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4cc(OC)cc(OC)c4)c(C)c32)CC1 ZINC000033048437 519860968 /nfs/dbraw/zinc/86/09/68/519860968.db2.gz YNSQJHCZUYMREE-UHFFFAOYSA-N 1 0 455.584 3.801 50 0 JHAARO CCNC(=O)c1ccc(CSc2nc(COC)cc(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1 ZINC000036053905 519891350 /nfs/dbraw/zinc/89/13/50/519891350.db2.gz OGYCRAUFVSVCAM-UHFFFAOYSA-N 1 0 491.661 3.987 50 0 JHAARO CCCCCn1c2nnc(CCC(=O)N3CCC([NH+]4CCCCC4)CC3)n2c2ccsc2c1=O ZINC000021882279 520332114 /nfs/dbraw/zinc/33/21/14/520332114.db2.gz RZRDLEBRVZVPHV-UHFFFAOYSA-N 1 0 484.670 3.705 50 0 JHAARO CCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1 ZINC000033033441 520552239 /nfs/dbraw/zinc/55/22/39/520552239.db2.gz TXAPAFWEIXECEZ-UHFFFAOYSA-N 1 0 472.655 3.578 50 0 JHAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2ccc3nnc(-c4ccccc4Cl)n3n2)CC1 ZINC000033260313 520610995 /nfs/dbraw/zinc/61/09/95/520610995.db2.gz RXSVWLYTVGYUQL-UHFFFAOYSA-N 1 0 470.021 3.509 50 0 JHAARO CCN(CC)c1onc(-c2ccccc2)c1C[N@H+](CCC(C)C)C[C@H](O)CN1CCOCC1 ZINC000036248939 520935361 /nfs/dbraw/zinc/93/53/61/520935361.db2.gz BBCUTOFAZDPPSI-HSZRJFAPSA-N 1 0 458.647 3.729 50 0 JHAARO CCN(CCCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)c1cccc(C)c1 ZINC000033048225 521022847 /nfs/dbraw/zinc/02/28/47/521022847.db2.gz YLEMKJVXORGTSQ-UHFFFAOYSA-N 1 0 466.655 3.706 50 0 JHAARO CCCC[C@@H]1C[N@H+](CCNC(=O)Cc2cc(OC)c(OC)c(OC)c2)Cc2ccccc2O1 ZINC000012282586 521116558 /nfs/dbraw/zinc/11/65/58/521116558.db2.gz WJLQAPHLOCYYOP-OAQYLSRUSA-N 1 0 456.583 3.825 50 0 JHAARO CCC(=O)Nc1ccc(-c2cc(C(=O)NCCCN3CC[NH+](C)CC3)c3ccccc3n2)cc1 ZINC000033106291 521198036 /nfs/dbraw/zinc/19/80/36/521198036.db2.gz RRUQCRWTXVMKTA-UHFFFAOYSA-N 1 0 459.594 3.618 50 0 JHAARO CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccc(Cl)cc4N4CC[N@H+](C)C[C@@H]43)C2=O)cc1 ZINC000033429033 521489644 /nfs/dbraw/zinc/48/96/44/521489644.db2.gz HWFWCNVCYGXCFB-RDGATRHJSA-N 1 0 466.969 3.602 50 0 JHAARO CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+]([C@@H](C)c2ccccc2)CC3)cc1 ZINC000020467799 521496458 /nfs/dbraw/zinc/49/64/58/521496458.db2.gz QOTWRXQGILNXSH-KRWDZBQOSA-N 1 0 492.601 3.797 50 0 JHAARO CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+]([C@H](C)c2ccccc2)CC3)cc1 ZINC000020467800 521496536 /nfs/dbraw/zinc/49/65/36/521496536.db2.gz QOTWRXQGILNXSH-QGZVFWFLSA-N 1 0 492.601 3.797 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000033252415 521681324 /nfs/dbraw/zinc/68/13/24/521681324.db2.gz MDCPUCAWOJOCHD-UHFFFAOYSA-N 1 0 453.974 3.814 50 0 JHAARO CNC(=O)c1nn(CC2CCCCC2)c2c1C[C@@H]([NH2+]C1CCN(Cc3ccccc3)CC1)CC2 ZINC000014745951 521928468 /nfs/dbraw/zinc/92/84/68/521928468.db2.gz RLNRLYIUNFOXJP-DEOSSOPVSA-N 1 0 463.670 3.935 50 0 JHAARO C[NH+](C)[C@@H](CNS(=O)(=O)c1cc(Br)ccc1Br)Cc1ccccc1 ZINC000048287754 522028758 /nfs/dbraw/zinc/02/87/58/522028758.db2.gz LRYCBIZNQVCYCE-OAHLLOKOSA-N 1 0 476.234 3.663 50 0 JHAARO C[N@H+](CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1CCCCC1 ZINC000033131299 522766638 /nfs/dbraw/zinc/76/66/38/522766638.db2.gz RHAWETGRHQUKFU-UHFFFAOYSA-N 1 0 456.052 3.899 50 0 JHAARO CC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309589 522807412 /nfs/dbraw/zinc/80/74/12/522807412.db2.gz UXEFLGCRXMHKNJ-UGKGYDQZSA-N 1 0 464.603 3.501 50 0 JHAARO CN(CCc1ccccn1)C(=O)CC[C@H]1C[N@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1 ZINC000014880562 522960214 /nfs/dbraw/zinc/96/02/14/522960214.db2.gz QJDQDFXCPLKUAV-JYFHCDHNSA-N 1 0 485.072 3.739 50 0 JHAARO COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)NCCC[NH+]3CCCCCC3)c3ccccc3C(=O)N1CC2 ZINC000008661506 523043023 /nfs/dbraw/zinc/04/30/23/523043023.db2.gz DEZABVZIBIRLPL-KAYWLYCHSA-N 1 0 491.632 3.923 50 0 JHAARO CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@H](N1CC[NH+](C3C4CC5CC(C4)CC3C5)CC1)CC2 ZINC000023353461 523436714 /nfs/dbraw/zinc/43/67/14/523436714.db2.gz VDRNWKLPPWPURL-KLWATKJZSA-N 1 0 491.680 3.585 50 0 JHAARO CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[N@H+](Cc3ccccc3)CC2)c1 ZINC000024612607 523651748 /nfs/dbraw/zinc/65/17/48/523651748.db2.gz FBNGFXHWALQNRK-UHFFFAOYSA-N 1 0 463.603 3.860 50 0 JHAARO COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1c(F)cccc1Cl)CC2 ZINC000014733701 523799388 /nfs/dbraw/zinc/79/93/88/523799388.db2.gz CSDBZKXMTWIYMB-UHFFFAOYSA-N 1 0 485.987 3.892 50 0 JHAARO COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1c[nH]c3ccccc13)CC2 ZINC000014746351 523800061 /nfs/dbraw/zinc/80/00/61/523800061.db2.gz QSQGPEPIPHTRIS-UHFFFAOYSA-N 1 0 472.589 3.581 50 0 JHAARO CCc1ccc(-c2cc3n(n2)C[C@](C)(C(=O)NC2CCCCC2)N(CC[NH+]2CCCC2)C3=O)cc1 ZINC000021852993 523856246 /nfs/dbraw/zinc/85/62/46/523856246.db2.gz YQKVRXNCUNOWEQ-MUUNZHRXSA-N 1 0 477.653 3.872 50 0 JHAARO C[NH+](C)CCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)c1nc2ccccc2s1 ZINC000012465691 524058707 /nfs/dbraw/zinc/05/87/07/524058707.db2.gz MRCFEUFNKQJPLB-OAHLLOKOSA-N 1 0 499.083 3.759 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)CCC(=O)N3C[C@@H](C)Oc4ccccc43)CC2)c1 ZINC000020466286 524126142 /nfs/dbraw/zinc/12/61/42/524126142.db2.gz OXBRHBQTQFEJOF-HSZRJFAPSA-N 1 0 478.637 3.526 50 0 JHAARO Cc1cccc(CNC(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(C)cc3C)c2)c1 ZINC000033034369 524428583 /nfs/dbraw/zinc/42/85/83/524428583.db2.gz RMAAODOWYQXYNI-UHFFFAOYSA-N 1 0 492.645 3.752 50 0 JHAARO Cc1cccc(CNC2=[NH+]CCNC23CCN(S(=O)(=O)c2ccc(CC(C)C)cc2)CC3)c1 ZINC000065074865 524430613 /nfs/dbraw/zinc/43/06/13/524430613.db2.gz XFEAAYGSZNTMIY-UHFFFAOYSA-N 1 0 468.667 3.508 50 0 biogenic JHAARO Cc1cccc(NC(=O)N(C)CCc2noc(-c3ccc(C(=O)NCC[NH+]4CCCC4)cc3)n2)c1 ZINC000033277958 524611822 /nfs/dbraw/zinc/61/18/22/524611822.db2.gz LFMPKFJVQAEDCX-UHFFFAOYSA-N 1 0 476.581 3.577 50 0 JHAARO Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000015972406 524951659 /nfs/dbraw/zinc/95/16/59/524951659.db2.gz FTERLLSORKNUPR-IDCDSMMUSA-N 1 0 494.526 3.783 50 0 JHAARO C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CC[N@@H+](Cc1cnc(-c3ccccc3)s1)CC2 ZINC000012282313 525120379 /nfs/dbraw/zinc/12/03/79/525120379.db2.gz HNNTYYURUDPSOQ-LJQANCHMSA-N 1 0 488.617 3.716 50 0 JHAARO Cc1c(C(=O)N(CCO)Cc2ccccc2)sc2ncnc(NCC[NH+]3CCCCC3)c12 ZINC000012279769 525563615 /nfs/dbraw/zinc/56/36/15/525563615.db2.gz YGBBTHFUQGVNQO-UHFFFAOYSA-N 1 0 453.612 3.532 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccc(F)c3)ccc2N2CC[NH2+]CC2)cc1C ZINC000033034440 525592269 /nfs/dbraw/zinc/59/22/69/525592269.db2.gz ZRNGLFTUPAFENI-UHFFFAOYSA-N 1 0 496.608 3.583 50 0 JHAARO COc1cccc(C(=O)N(CC[NH+](C)C)Cc2c(-c3ccc(F)cc3)noc2N2CCOCC2)c1 ZINC000036249271 525793218 /nfs/dbraw/zinc/79/32/18/525793218.db2.gz YTKBFNFHFSMQES-UHFFFAOYSA-N 1 0 482.556 3.530 50 0 JHAARO Cc1ccc(-n2c(=O)c3sccc3nc2N2CCC[C@H](C(=O)NCC[NH+]3CCCCC3)C2)cc1 ZINC000033302521 525895567 /nfs/dbraw/zinc/89/55/67/525895567.db2.gz RUKIUHCFXPWQCN-FQEVSTJZSA-N 1 0 479.650 3.574 50 0 JHAARO Cc1ccc2c(c1)[C@]1([NH2+][C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000015972852 526213037 /nfs/dbraw/zinc/21/30/37/526213037.db2.gz LLJXKGUBFDFFLN-APSVEGKFSA-N 1 0 494.526 3.783 50 0 JHAARO O[C@H](COc1ccc2c(c1)OCO2)C[N@@H+]1CCCN(c2nc3ccc(Cl)cc3s2)CC1 ZINC000008616608 526288584 /nfs/dbraw/zinc/28/85/84/526288584.db2.gz QLWCXWZCXMTOMG-INIZCTEOSA-N 1 0 461.971 3.630 50 0 JHAARO O=C1N(CCCc2cccnc2)C(=O)C2(CC[NH+](Cc3cccnc3)CC2)N1Cc1ccccc1 ZINC000014744305 527038393 /nfs/dbraw/zinc/03/83/93/527038393.db2.gz MNCMNMZULLGFNV-UHFFFAOYSA-N 1 0 469.589 3.908 50 0 JHAARO O=C(Nc1ccc(C(=O)NCCC[NH+]2CCCC2)cc1)c1nnc(COc2ccc(F)cc2)s1 ZINC000033032331 527161683 /nfs/dbraw/zinc/16/16/83/527161683.db2.gz BJTMLCZIFUTXNJ-UHFFFAOYSA-N 1 0 483.569 3.724 50 0 JHAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1nnc(C(=O)Nc2ccccc2)s1 ZINC000033061214 527659473 /nfs/dbraw/zinc/65/94/73/527659473.db2.gz DNYMWBXUWZICDW-UHFFFAOYSA-N 1 0 463.607 3.865 50 0 JHAARO O=C(NCCC[NH+]1CCCCC1)c1ccc(-c2ccc(S(=O)(=O)N3CCCC3)s2)cc1 ZINC000064999572 527664431 /nfs/dbraw/zinc/66/44/31/527664431.db2.gz FHGVQYROPYMPMZ-UHFFFAOYSA-N 1 0 461.653 3.805 50 0 JHAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1cnn(-c2ccccc2)c1-n1cccc1 ZINC000020415964 527666875 /nfs/dbraw/zinc/66/68/75/527666875.db2.gz KLQJVYRZQZPIEO-UHFFFAOYSA-N 1 0 468.605 3.601 50 0 JHAARO Cc1nn(C)cc1C[NH+]1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2CCc1ccccc1 ZINC000014748284 527692275 /nfs/dbraw/zinc/69/22/75/527692275.db2.gz LQRIAUUWNKGJBY-UHFFFAOYSA-N 1 0 471.605 3.770 50 0 JHAARO CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCC[NH+](CC)CC)CC(=O)N21 ZINC000002108834 554048816 /nfs/dbraw/zinc/04/88/16/554048816.db2.gz OCWGURDSNVFPFA-CUBQBAPOSA-N 1 0 488.632 3.983 50 0 biogenic JHAARO CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](CC)CC3)cc2)c1 ZINC000004123076 554475341 /nfs/dbraw/zinc/47/53/41/554475341.db2.gz JZMPMLVZXBDSON-UHFFFAOYSA-N 1 0 456.612 3.753 50 0 JHAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)C1 ZINC000008933086 554826578 /nfs/dbraw/zinc/82/65/78/554826578.db2.gz LIAQTOVKCZUDJL-SZPZYZBQSA-N 1 0 485.632 3.884 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O ZINC000008933393 554827360 /nfs/dbraw/zinc/82/73/60/554827360.db2.gz FSGWVQXJCDYJTR-FQEVSTJZSA-N 1 0 489.595 3.919 50 0 JHAARO CN(c1ccc(OCC(=O)NCc2ccccc2C[NH+]2CCCC2)cc1)S(=O)(=O)c1cccs1 ZINC000009054626 554873891 /nfs/dbraw/zinc/87/38/91/554873891.db2.gz VIXLYZPVCUJWJV-UHFFFAOYSA-N 1 0 499.658 3.864 50 0 JHAARO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000009155828 554945670 /nfs/dbraw/zinc/94/56/70/554945670.db2.gz ZVIPMFZOUAIZPN-QFIPXVFZSA-N 1 0 453.564 3.672 50 0 JHAARO COc1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000009244521 555019415 /nfs/dbraw/zinc/01/94/15/555019415.db2.gz PHNNRGHGOBXKQH-QFIPXVFZSA-N 1 0 497.617 3.676 50 0 JHAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000009253249 555028486 /nfs/dbraw/zinc/02/84/86/555028486.db2.gz BOMQOQZAXBLLAJ-VWLOTQADSA-N 1 0 499.677 3.903 50 0 JHAARO O=C1CCCN1C[C@@H](C[NH+]1CCCCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000009438759 555208482 /nfs/dbraw/zinc/20/84/82/555208482.db2.gz UXODTBJUKFXMKN-OAQYLSRUSA-N 1 0 462.619 3.955 50 0 JHAARO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009502933 555287696 /nfs/dbraw/zinc/28/76/96/555287696.db2.gz YZYRUFSCSOPXHQ-UHFFFAOYSA-N 1 0 485.650 3.654 50 0 JHAARO COc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3C[N@@H+](C)CC[C@@H]32)cc1S(=O)(=O)NC1CCCC1 ZINC000009517099 555309337 /nfs/dbraw/zinc/30/93/37/555309337.db2.gz WLNCQOMVAZBOMU-GGAORHGYSA-N 1 0 483.634 3.673 50 0 JHAARO COc1ccc(OC)c2sc(N(CCC[NH+](C)C)C(=O)Cc3ccc4c(c3)OCO4)nc21 ZINC000009521067 555318833 /nfs/dbraw/zinc/31/88/33/555318833.db2.gz DYZWHRVXXCXOSR-UHFFFAOYSA-N 1 0 457.552 3.570 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)c3ccc4c(c3)N(C)C(=O)[C@H]3CCCCN43)CC2)c1 ZINC000009528841 555322763 /nfs/dbraw/zinc/32/27/63/555322763.db2.gz JFMCEBYLAIUKFI-RUZDIDTESA-N 1 0 489.664 3.581 50 0 JHAARO CC(C)[N@H+](CCCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)C1CCCCC1 ZINC000009530027 555324660 /nfs/dbraw/zinc/32/46/60/555324660.db2.gz NDOBEIZYIGFNAP-VXKWHMMOSA-N 1 0 492.711 3.530 50 0 JHAARO C=C1C(N2CCC(C(=O)NC[C@@H]3CCC[N@H+]3CC)CC2)=NS(=O)(=O)C1c1ccc(C(C)C)cc1 ZINC000009641970 555353444 /nfs/dbraw/zinc/35/34/44/555353444.db2.gz JWBLVHYLRGETJF-QHCPKHFHSA-N 1 0 486.682 3.595 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)cc12 ZINC000009597593 555414741 /nfs/dbraw/zinc/41/47/41/555414741.db2.gz YPNSPMAWYDCFFB-GREBRCKQSA-N 1 0 465.642 3.955 50 0 JHAARO COc1ccc(-n2c3ccccc3nc(CCC(=O)NCC3([NH+](C)C)CCCCC3)c2=O)cc1 ZINC000009712606 555437437 /nfs/dbraw/zinc/43/74/37/555437437.db2.gz LVKMORFPSXAZID-UHFFFAOYSA-N 1 0 462.594 3.708 50 0 JHAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)c(C)c32)CC1 ZINC000009742574 555474202 /nfs/dbraw/zinc/47/42/02/555474202.db2.gz YUALMTUZFBLNCH-UHFFFAOYSA-N 1 0 485.057 3.757 50 0 JHAARO C[NH+](C)CCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc1=O)CCC2 ZINC000009745381 555476806 /nfs/dbraw/zinc/47/68/06/555476806.db2.gz SEUOWUUXXFYWNP-UHFFFAOYSA-N 1 0 474.936 3.697 50 0 JHAARO Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCC[N@H+]4CCCC[C@@H]4C)nn3c2C)cc1 ZINC000009841130 555543900 /nfs/dbraw/zinc/54/39/00/555543900.db2.gz MGNHXEPFDKSBIJ-SFHVURJKSA-N 1 0 466.655 3.723 50 0 JHAARO CC[NH+](CC)CCN(C(=O)[C@@H]1COc2ccccc2O1)c1nc2cc3c(cc2s1)OCCO3 ZINC000010066958 555614417 /nfs/dbraw/zinc/61/44/17/555614417.db2.gz YBYRPYJBHWKJEC-NRFANRHFSA-N 1 0 469.563 3.582 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)cc2)cc1 ZINC000010138944 555636136 /nfs/dbraw/zinc/63/61/36/555636136.db2.gz SZMNVBCEPZRKEN-XMMPIXPASA-N 1 0 469.582 3.992 50 0 JHAARO Cc1ccc2nc(N(CC[NH+](C)C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1 ZINC000010186777 555640415 /nfs/dbraw/zinc/64/04/15/555640415.db2.gz ZMYOXIAIUQQGJO-UHFFFAOYSA-N 1 0 492.692 3.662 50 0 JHAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)NCc4ccc5c(c4)OCO5)ccc3n2)CC1 ZINC000020153617 555673102 /nfs/dbraw/zinc/67/31/02/555673102.db2.gz QRKCOSAURAHTPO-UHFFFAOYSA-N 1 0 463.607 3.900 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21 ZINC000020180741 555687015 /nfs/dbraw/zinc/68/70/15/555687015.db2.gz JJGXKOVORLVPNN-JJWXFRNXSA-N 1 0 451.542 3.973 50 0 JHAARO C[NH+](C)[C@@H](CNc1nc(CN2CCOCC2)nc2sc3c(c21)CCC3)c1cccc(F)c1 ZINC000014164946 555718084 /nfs/dbraw/zinc/71/80/84/555718084.db2.gz GDEQARKFOACMBF-IBGZPJMESA-N 1 0 455.603 3.866 50 0 JHAARO Cc1nc2ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N3CC[NH+](C4CCCCC4)CC3)cc2s1 ZINC000020285456 555754464 /nfs/dbraw/zinc/75/44/64/555754464.db2.gz UFEYOEFWYZMWIY-JOCHJYFZSA-N 1 0 492.711 3.775 50 0 JHAARO CCCn1c2ccccc2c2cnn(CC(=O)Nc3ccc(CN4CC[NH+](CC)CC4)cc3)c(=O)c21 ZINC000020557154 555809300 /nfs/dbraw/zinc/80/93/00/555809300.db2.gz ICCAQYVBNMCJPA-UHFFFAOYSA-N 1 0 486.620 3.537 50 0 JHAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1 ZINC000014513778 555816234 /nfs/dbraw/zinc/81/62/34/555816234.db2.gz POVCOCSGFDSCDF-UHFFFAOYSA-N 1 0 456.395 3.960 50 0 JHAARO CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N(C)C[C@H]3CCC[N@H+](CC)C3)c21 ZINC000011784738 555816464 /nfs/dbraw/zinc/81/64/64/555816464.db2.gz WAUFQMLIQYEKHK-LJQANCHMSA-N 1 0 492.624 3.507 50 0 JHAARO CC(C)Cc1cc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)COc2ccccc2)[C@@H]3O)[nH]n1 ZINC000011785009 555817006 /nfs/dbraw/zinc/81/70/06/555817006.db2.gz YVNKGCDYVQNECL-IZLXSDGUSA-N 1 0 488.632 3.753 50 0 JHAARO CCn1nc(C(=O)NCc2ccncc2)c2c1CC[C@H]([NH2+]Cc1cccc(C(F)(F)F)c1)C2 ZINC000014530517 555817393 /nfs/dbraw/zinc/81/73/93/555817393.db2.gz PIOLVYBMVLGAFE-IBGZPJMESA-N 1 0 457.500 3.894 50 0 JHAARO CC1(C)C[C@]1(C[NH2+]C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)c1ccccc1 ZINC000011788525 555822955 /nfs/dbraw/zinc/82/29/55/555822955.db2.gz YKNGLKZVZJAFCC-PMERELPUSA-N 1 0 490.692 3.675 50 0 JHAARO Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)c1 ZINC000020572314 555823818 /nfs/dbraw/zinc/82/38/18/555823818.db2.gz CLFFACUDHRYEBL-APSVEGKFSA-N 1 0 494.526 3.783 50 0 JHAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000020572283 555823868 /nfs/dbraw/zinc/82/38/68/555823868.db2.gz BALSSSKUZWURQG-IMBSWCNGSA-N 1 0 498.489 3.614 50 0 JHAARO COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CC[N@H+](CCCc2ccccc2)C3)c1 ZINC000014535841 555824973 /nfs/dbraw/zinc/82/49/73/555824973.db2.gz LPQKFZRFDZGOIE-DEOSSOPVSA-N 1 0 488.632 3.528 50 0 JHAARO CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1ccc3nsnc3c1)CC2 ZINC000014536658 555826140 /nfs/dbraw/zinc/82/61/40/555826140.db2.gz WJJQEXADACKXFG-UHFFFAOYSA-N 1 0 465.579 3.519 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1cc(C)ccc1C)CC2 ZINC000014537412 555826719 /nfs/dbraw/zinc/82/67/19/555826719.db2.gz YWDWBZJZKIPMAT-UHFFFAOYSA-N 1 0 465.594 3.757 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+]([C@H](C)CCc1ccccc1)CC2 ZINC000014538279 555827611 /nfs/dbraw/zinc/82/76/11/555827611.db2.gz AGDRYJUEPNPVSB-JOCHJYFZSA-N 1 0 479.621 3.962 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1cccc(Cl)c1)CC2 ZINC000014538180 555827762 /nfs/dbraw/zinc/82/77/62/555827762.db2.gz FKIBUGQHSYMPSI-UHFFFAOYSA-N 1 0 471.985 3.794 50 0 JHAARO Cc1ccccc1[C@@]1(CC(=O)N(C)CC[C@@H](C)[NH+]2CCCC2)CC(=O)N(Cc2ccccc2)C1=O ZINC000011815261 555830240 /nfs/dbraw/zinc/83/02/40/555830240.db2.gz BADYAYTYDMECOY-RNWIMVQKSA-N 1 0 475.633 3.915 50 0 JHAARO CCOC(=O)C1CC[NH+](Cc2cc3ccc(F)cc3n(Cc3cccc(OC)c3)c2=O)CC1 ZINC000015002648 555847682 /nfs/dbraw/zinc/84/76/82/555847682.db2.gz NAVQMLDBXPVDLN-UHFFFAOYSA-N 1 0 452.526 3.973 50 0 JHAARO COC(=O)CC[C@H]1CN(Cc2ccccc2F)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000015069890 555869527 /nfs/dbraw/zinc/86/95/27/555869527.db2.gz DPLPCCYAJDUSKX-XUZZJYLKSA-N 1 0 457.565 3.931 50 0 JHAARO COc1ccc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccccc2OC)[C@@H]3O)cc1O ZINC000011980904 555876553 /nfs/dbraw/zinc/87/65/53/555876553.db2.gz HLECNHXXOQXMDQ-SXOMAYOGSA-N 1 0 488.584 3.789 50 0 JHAARO COCc1c(C(=O)N2CC[NH+](C3CCCC3)CC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 ZINC000012003115 555882749 /nfs/dbraw/zinc/88/27/49/555882749.db2.gz OMMCYIDOPMBPTR-UHFFFAOYSA-N 1 0 486.620 3.665 50 0 JHAARO Cc1ncc2c(c1CNC(=O)C[NH+]1CCCCC1)CCN(C(=O)Cc1cccc(C(F)(F)F)c1)C2 ZINC000012099853 555907173 /nfs/dbraw/zinc/90/71/73/555907173.db2.gz SZBVSQSHAVXVQU-UHFFFAOYSA-N 1 0 488.554 3.638 50 0 JHAARO C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@@H+](Cc1ccc3ncccc3c1)CC2 ZINC000012149061 555921024 /nfs/dbraw/zinc/92/10/24/555921024.db2.gz WSEHDGGDAIRQAN-FQEVSTJZSA-N 1 0 454.578 3.695 50 0 JHAARO C[NH+](C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)c3cccc(Cl)c3)CC2)C1=O ZINC000012211264 555942920 /nfs/dbraw/zinc/94/29/20/555942920.db2.gz BIOUZJULZANYAE-MHZLTWQESA-N 1 0 497.039 3.677 50 0 JHAARO CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CC[N@@H+](Cc1ccc3ncccc3c1)CC2 ZINC000012247868 555946928 /nfs/dbraw/zinc/94/69/28/555946928.db2.gz FXDKJOPHHCKALJ-JOCHJYFZSA-N 1 0 458.566 3.995 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000015722590 555957720 /nfs/dbraw/zinc/95/77/20/555957720.db2.gz YGAVGOFIEMRCEZ-HSZRJFAPSA-N 1 0 488.698 3.977 50 0 JHAARO Cc1ccccc1C[NH+]1CCC(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)CC1 ZINC000015732072 555975614 /nfs/dbraw/zinc/97/56/14/555975614.db2.gz LSIMTYAPZZXLFQ-UHFFFAOYSA-N 1 0 459.637 3.620 50 0 JHAARO Cc1ccccc1[C@H](OC[C@@H](O)C[NH+]1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1ccccc1 ZINC000022933881 555986707 /nfs/dbraw/zinc/98/67/07/555986707.db2.gz RQVMTNHOAKTURR-PWUYWRBVSA-N 1 0 498.627 3.516 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2ccc(-n3c(-c4ccccc4)nc4cccnc43)cc2)CC1 ZINC000022936571 555989460 /nfs/dbraw/zinc/98/94/60/555989460.db2.gz LVIKHGUKCSUVFK-UHFFFAOYSA-N 1 0 468.605 3.845 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)[NH+](C)C)cc1 ZINC000012526228 555994431 /nfs/dbraw/zinc/99/44/31/555994431.db2.gz RWWBQPVABBVABB-XMMPIXPASA-N 1 0 485.581 3.976 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3SCC(=O)N3CCCC3)cc2)CC1 ZINC000012543189 556019052 /nfs/dbraw/zinc/01/90/52/556019052.db2.gz MBVVWEMAQRCSJI-UHFFFAOYSA-N 1 0 452.624 3.795 50 0 JHAARO COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)c2)cc1 ZINC000012544751 556020791 /nfs/dbraw/zinc/02/07/91/556020791.db2.gz BZPQXLKMVWNXBW-JOCHJYFZSA-N 1 0 469.563 3.656 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCC[C@H](C)[NH+]4CCCC4)CC3)[nH]c2c1 ZINC000015868718 556046376 /nfs/dbraw/zinc/04/63/76/556046376.db2.gz FPOXOTAJCUFKRS-RBUKOAKNSA-N 1 0 454.615 3.655 50 0 JHAARO CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](N1CC[NH+](C3C4CC5CC(C4)CC3C5)CC1)C2 ZINC000023354089 556048391 /nfs/dbraw/zinc/04/83/91/556048391.db2.gz NKZADYSZAMLUMV-RLUSWHHOSA-N 1 0 479.713 3.829 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015967653 556093866 /nfs/dbraw/zinc/09/38/66/556093866.db2.gz GJHUCIUAAVMMTF-YDXRHMNESA-N 1 0 479.580 3.509 50 0 biogenic JHAARO O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000023909066 556100622 /nfs/dbraw/zinc/10/06/22/556100622.db2.gz WXQOIKIGJRJHPE-UHFFFAOYSA-N 1 0 478.618 3.549 50 0 JHAARO Cc1cc(Cl)cc2c1NC(=O)[C@]21[NH2+][C@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016011452 556110227 /nfs/dbraw/zinc/11/02/27/556110227.db2.gz MXKFEDHXEOFVAP-RGKFVRLKSA-N 1 0 472.372 3.878 50 0 JHAARO CC[NH+](CC)CCCn1c(S[C@H](C)C(=O)NCCc2ccccc2)nc2ccccc2c1=O ZINC000024269741 556128216 /nfs/dbraw/zinc/12/82/16/556128216.db2.gz BMMJNPSPDNHNGA-HXUWFJFHSA-N 1 0 466.651 3.968 50 0 JHAARO C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000024928286 556164141 /nfs/dbraw/zinc/16/41/41/556164141.db2.gz YANBACXVWHIASA-MRXNPFEDSA-N 1 0 484.449 3.963 50 0 JHAARO COc1ccccc1C(=O)N[C@H](CCSC)C(=O)NC[C@@H](c1ccccc1OC)[NH+]1CCCC1 ZINC000012975153 556167209 /nfs/dbraw/zinc/16/72/09/556167209.db2.gz SHQSPODCOAIIQV-YADHBBJMSA-N 1 0 485.650 3.509 50 0 JHAARO CC[N@H+](CCC(=O)Nc1ccc(C(N)=O)cc1)C[C@@H](O)COc1ccc(-c2ccccc2)cc1 ZINC000024992471 556171191 /nfs/dbraw/zinc/17/11/91/556171191.db2.gz IXIHVCQWTQSPSR-XMMPIXPASA-N 1 0 461.562 3.543 50 0 JHAARO Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc4cccc5c4c3CC5)CC2)[nH+]1 ZINC000017012848 556203149 /nfs/dbraw/zinc/20/31/49/556203149.db2.gz IGAIRFYAMGRCOC-UHFFFAOYSA-N 1 0 477.634 3.538 50 0 JHAARO COc1ccc(S(=O)(=O)CC(=O)N(CCC[NH+](C)C)c2nc3c(cccc3Cl)s2)cc1 ZINC000013036547 556232060 /nfs/dbraw/zinc/23/20/60/556232060.db2.gz JYFHSEJGXSTOCJ-UHFFFAOYSA-N 1 0 482.027 3.717 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)[NH+]2CCCCC2)cc1 ZINC000013070291 556267425 /nfs/dbraw/zinc/26/74/25/556267425.db2.gz ZZVQQYUNYBQYRC-DEOSSOPVSA-N 1 0 473.639 3.681 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)[NH+](C)C)cc1 ZINC000017913335 556270887 /nfs/dbraw/zinc/27/08/87/556270887.db2.gz JDEJTRNXFOZARE-RUZDIDTESA-N 1 0 477.561 3.754 50 0 JHAARO COc1ccc(C(=O)N[C@@H](C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCCC2)C(C)C)cc1 ZINC000013073313 556272818 /nfs/dbraw/zinc/27/28/18/556272818.db2.gz NBYJVXGUHPFYSL-LOSJGSFVSA-N 1 0 467.610 3.802 50 0 JHAARO COc1ccccc1[C@@H](CNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)[NH+]1CCCC1 ZINC000027571614 556298492 /nfs/dbraw/zinc/29/84/92/556298492.db2.gz PJVQWLBWFVCWTE-LJQANCHMSA-N 1 0 450.366 3.685 50 0 JHAARO COc1cccc([C@@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)[NH+](C)C)c1 ZINC000027595797 556300956 /nfs/dbraw/zinc/30/09/56/556300956.db2.gz AKEBCHLKCHIYAC-RPBOFIJWSA-N 1 0 483.634 3.570 50 0 JHAARO COc1cc(C[NH2+]Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)ccc1OCc1ccccc1 ZINC000013109875 556310059 /nfs/dbraw/zinc/31/00/59/556310059.db2.gz JZGJEUYRJCZRSS-JOCHJYFZSA-N 1 0 469.607 3.737 50 0 JHAARO C[C@H]([NH2+]CC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)c1ccc(S(N)(=O)=O)cc1 ZINC000013112867 556315585 /nfs/dbraw/zinc/31/55/85/556315585.db2.gz UTLMTZLLUBYUBN-INIZCTEOSA-N 1 0 497.642 3.795 50 0 JHAARO CC[NH+](CC)CCCn1c(SCC(=O)NCc2ccccc2C)nc2ccccc2c1=O ZINC000019041602 556327162 /nfs/dbraw/zinc/32/71/62/556327162.db2.gz CFBKQIPUCUAXOC-UHFFFAOYSA-N 1 0 452.624 3.845 50 0 JHAARO COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3Cl)N3CC[NH+](C)CC3)no2)cc1 ZINC000019796764 556374551 /nfs/dbraw/zinc/37/45/51/556374551.db2.gz MFZFLVLMUWXUTP-JOCHJYFZSA-N 1 0 454.958 3.722 50 0 JHAARO CCOc1cc(C[NH2+]C[C@@H](Cc2ccccc2)N(CC)CC)ccc1O[C@@H](C)C(=O)N(C)C ZINC000030902909 556387612 /nfs/dbraw/zinc/38/76/12/556387612.db2.gz YAXBBGQWVRKGLH-XUZZJYLKSA-N 1 0 455.643 3.984 50 0 JHAARO CC[NH+](CC)[C@H](CNC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1 ZINC000031657896 556401312 /nfs/dbraw/zinc/40/13/12/556401312.db2.gz DATOHEHRQMXPBF-VWLOTQADSA-N 1 0 485.694 3.863 50 0 JHAARO CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COc1ccccc1C(=O)NCC[NH+](C)C ZINC000032679071 556470217 /nfs/dbraw/zinc/47/02/17/556470217.db2.gz MRTGZFGQUYPUOJ-UHFFFAOYSA-N 1 0 499.589 3.802 50 0 JHAARO Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NCCC[NH+]4C[C@@H](C)O[C@H](C)C4)cc3)ccc12 ZINC000032899221 556526706 /nfs/dbraw/zinc/52/67/06/556526706.db2.gz JTOAGNPNMJDDGO-WOJBJXKFSA-N 1 0 464.562 3.910 50 0 JHAARO NC(=O)C1CC[NH+](CCCCNc2nc(CN3CCCCC3)nc3sc4c(c32)CCCC4)CC1 ZINC000032916223 556540185 /nfs/dbraw/zinc/54/01/85/556540185.db2.gz USUMZHDJPYNNHN-UHFFFAOYSA-N 1 0 484.714 3.945 50 0 JHAARO C[C@@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)n1c2ccccc2nc(C(F)(F)F)c1=O ZINC000032944812 556559134 /nfs/dbraw/zinc/55/91/34/556559134.db2.gz TVHREFCEEMGZIP-INIZCTEOSA-N 1 0 458.484 3.757 50 0 JHAARO COc1ccc(-n2c(=O)c3ccccc3nc2S[C@H](CN2CCCC2=O)C[NH+]2CCCCC2)cc1 ZINC000008680865 562951093 /nfs/dbraw/zinc/95/10/93/562951093.db2.gz RAJYZMGQRAHQGU-QFIPXVFZSA-N 1 0 492.645 3.963 50 0 JHAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc4c(c2)OCCO4)CCO3)C1 ZINC000055281773 569591525 /nfs/dbraw/zinc/59/15/25/569591525.db2.gz LUOGLAAMXIHFBW-DEOSSOPVSA-N 1 0 493.648 3.933 50 0 JHAARO CCNS(=O)(=O)c1ccc(Br)c(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)c1 ZINC000008708441 569595116 /nfs/dbraw/zinc/59/51/16/569595116.db2.gz HUXAUXCAQWRTOX-UHFFFAOYSA-N 1 0 486.476 3.666 50 0 JHAARO CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(N3CC[NH+](CC)CC3)cc2)ccc1Cl ZINC000008721010 569598285 /nfs/dbraw/zinc/59/82/85/569598285.db2.gz JXDUIKDPUXDLPK-UHFFFAOYSA-N 1 0 479.046 3.765 50 0 JHAARO CCOc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCC(Cc4ccccc4)CC3)C2C(=O)OC)cc1 ZINC000057415329 569600559 /nfs/dbraw/zinc/60/05/59/569600559.db2.gz HGRIDEDEGGMPFX-RUZDIDTESA-N 1 0 463.578 3.821 50 0 JHAARO Cc1ccc(C(=O)N2CCC(CC(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)CC2)cc1 ZINC000032974212 569605302 /nfs/dbraw/zinc/60/53/02/569605302.db2.gz WDCYYQFBPIGPOH-UHFFFAOYSA-N 1 0 476.665 3.561 50 0 JHAARO COc1ccc(NC(=O)c2nnc(CSCC(=O)N3CC[NH+](C4CCCCC4)CC3)s2)cc1 ZINC000032986993 569609125 /nfs/dbraw/zinc/60/91/25/569609125.db2.gz NEAXKAMLFXXBCZ-UHFFFAOYSA-N 1 0 489.667 3.509 50 0 JHAARO CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2S(=O)(=O)c2c(C)cc(OC)cc2C)CC1 ZINC000062575506 569611633 /nfs/dbraw/zinc/61/16/33/569611633.db2.gz OGODXZJNAPQEJJ-OYDLWJJNSA-N 1 0 491.698 3.577 50 0 JHAARO Cc1nc2ccccc2n(Cc2ccc(C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)cc2)c1=O ZINC000033005915 569614646 /nfs/dbraw/zinc/61/46/46/569614646.db2.gz SAQNJGPARMVCBS-UHFFFAOYSA-N 1 0 495.627 3.695 50 0 JHAARO CC[NH+](CC)CCCNC(=O)Cc1nc2cc(C(=O)OC)ccc2n1Cc1ccc(Cl)cc1 ZINC000033559441 569627787 /nfs/dbraw/zinc/62/77/87/569627787.db2.gz PUHCLVFXYUBBQL-UHFFFAOYSA-N 1 0 471.001 3.915 50 0 JHAARO Cc1cc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)nc(NC2CCCCC2)[nH+]1 ZINC000064814596 569632304 /nfs/dbraw/zinc/63/23/04/569632304.db2.gz SMZOJVYRBNQYMR-UHFFFAOYSA-N 1 0 450.008 3.694 50 0 JHAARO Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc(NC2CCCCC2)[nH+]1 ZINC000064814578 569632343 /nfs/dbraw/zinc/63/23/43/569632343.db2.gz ZKWUTXGNSDQJFX-UHFFFAOYSA-N 1 0 450.008 3.694 50 0 JHAARO COCC[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@@H](Oc1ccccc1)C(=O)NCc1ccccc1 ZINC000034708043 569650230 /nfs/dbraw/zinc/65/02/30/569650230.db2.gz JOEPIEHSHWGZIP-HHHXNRCGSA-N 1 0 478.589 3.916 50 0 JHAARO CC[C@@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025199 569650255 /nfs/dbraw/zinc/65/02/55/569650255.db2.gz LKIPFLBBLOBUIG-LJQANCHMSA-N 1 0 499.681 3.868 50 0 JHAARO Cc1cccc(C(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N(CC(C)C)CC(C)C)c2)c1 ZINC000065025371 569650716 /nfs/dbraw/zinc/65/07/16/569650716.db2.gz BAPFPFJVTPXOMC-UHFFFAOYSA-N 1 0 451.615 3.806 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc2n(n1)CCN(Cc1c(Cl)cccc1Cl)C2=O ZINC000034811702 569661930 /nfs/dbraw/zinc/66/19/30/569661930.db2.gz FRIQRRWYCXIGCM-INIZCTEOSA-N 1 0 478.424 3.840 50 0 JHAARO O=C(NCC[NH+]1CCCC1)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 ZINC000065130950 569667426 /nfs/dbraw/zinc/66/74/26/569667426.db2.gz LACZWWAXGAEQBC-UHFFFAOYSA-N 1 0 481.000 3.880 50 0 JHAARO COCCn1c2ccccc2nc1N1CCC(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000034906730 569670987 /nfs/dbraw/zinc/67/09/87/569670987.db2.gz RLZBELQEJFJNQK-UHFFFAOYSA-N 1 0 475.637 3.680 50 0 JHAARO O=C(NCCCN1CCOCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000065314991 569672646 /nfs/dbraw/zinc/67/26/46/569672646.db2.gz SZZZIYONUMQTFW-UHFFFAOYSA-N 1 0 492.639 3.879 50 0 JHAARO O=C(NCC[NH+]1CCCCC1)c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1ccc(F)cc1 ZINC000034921927 569672812 /nfs/dbraw/zinc/67/28/12/569672812.db2.gz LBESSYVASSGNRB-UHFFFAOYSA-N 1 0 463.513 3.971 50 0 JHAARO COc1ccccc1CN(C(=O)c1c(C)oc2ncn(CC(C)C)c(=O)c21)C1CC[NH+](C)CC1 ZINC000065329762 569674818 /nfs/dbraw/zinc/67/48/18/569674818.db2.gz FYJLEQIWYAZHPW-UHFFFAOYSA-N 1 0 466.582 3.699 50 0 JHAARO COc1ccc(-c2noc(N3CCC[C@@H](C(=O)NCCC[N@H+]4[C@H](C)CCC[C@@H]4C)C3)n2)cc1 ZINC000035325677 569680753 /nfs/dbraw/zinc/68/07/53/569680753.db2.gz KBNHTQVJMYCIKG-SVFBPWRDSA-N 1 0 455.603 3.731 50 0 JHAARO CC[NH+]1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)CC1 ZINC000068822475 569692383 /nfs/dbraw/zinc/69/23/83/569692383.db2.gz OOHWHJNJULTYGP-QGZVFWFLSA-N 1 0 499.612 3.996 50 0 JHAARO COc1cccc(NC(=O)COc2ccc(C(=O)NC3CC[NH+](Cc4ccccn4)CC3)cc2)c1 ZINC000072271229 569701223 /nfs/dbraw/zinc/70/12/23/569701223.db2.gz FLLAYSXIOYQTPP-UHFFFAOYSA-N 1 0 474.561 3.502 50 0 JHAARO CC(C)N1C(=O)c2ccc(C(=O)NCc3cccc(C[NH+]4CCCCCC4)c3)cc2S1(=O)=O ZINC000072277221 569701584 /nfs/dbraw/zinc/70/15/84/569701584.db2.gz HRZLIVFTHKHPGB-UHFFFAOYSA-N 1 0 469.607 3.546 50 0 JHAARO Cc1ccc(S(=O)(=O)NC[C@H]2CCC[N@H+](CCC(=O)Nc3ccc4c(c3)CCC4)C2)cc1 ZINC000078729232 569706576 /nfs/dbraw/zinc/70/65/76/569706576.db2.gz QNACAUJBQUXBGM-HXUWFJFHSA-N 1 0 455.624 3.503 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000035840172 569713788 /nfs/dbraw/zinc/71/37/88/569713788.db2.gz LFDIDPHFTVIRKW-HMSHQKHKSA-N 1 0 470.356 3.839 50 0 JHAARO O=C(CN1c2ccccc2OCCC1=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000095392681 569722953 /nfs/dbraw/zinc/72/29/53/569722953.db2.gz UUDXWLAADMPLRJ-UHFFFAOYSA-N 1 0 470.573 3.763 50 0 JHAARO O=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000035908085 569723908 /nfs/dbraw/zinc/72/39/08/569723908.db2.gz RELDWTWMSMMLHR-ONTIZHBOSA-N 1 0 451.533 3.606 50 0 JHAARO COc1cc(C[N@@H+]2CCCN(c3ccc(NC(=O)COc4ccccc4)cn3)CC2)ccc1O ZINC000095551430 569727685 /nfs/dbraw/zinc/72/76/85/569727685.db2.gz JKWKBEBUWNXJTO-UHFFFAOYSA-N 1 0 462.550 3.526 50 0 JHAARO COc1ccc(OCC(=O)Nc2cccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c2)cc1 ZINC000096116430 569735305 /nfs/dbraw/zinc/73/53/05/569735305.db2.gz XHOYWAJHXURXEO-GBXCKJPGSA-N 1 0 451.567 3.707 50 0 biogenic JHAARO COCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCSCC1)C[C@H](O)COCc1ccco1 ZINC000036249937 569758128 /nfs/dbraw/zinc/75/81/28/569758128.db2.gz DSSLINQVGZROPI-NRFANRHFSA-N 1 0 487.622 3.514 50 0 JHAARO O=C(Cc1cccs1)NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCC3)CC2)CC1 ZINC000037525404 569793488 /nfs/dbraw/zinc/79/34/88/569793488.db2.gz BJAPZOAAQJHMBQ-UHFFFAOYSA-N 1 0 480.678 3.776 50 0 JHAARO COc1cc(CN2CC[N@H+](Cc3c(OC)ccc4ccccc43)C[C@H]2CCO)cc(OC)c1 ZINC000039380681 569809573 /nfs/dbraw/zinc/80/95/73/569809573.db2.gz RHMXUWVKIMHISP-JOCHJYFZSA-N 1 0 450.579 3.934 50 0 JHAARO O=C(CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)NC[C@@H](c1ccncc1)N1CCOCC1 ZINC000039499925 569809957 /nfs/dbraw/zinc/80/99/57/569809957.db2.gz RXGBOIYEKGIREU-XTEPFMGCSA-N 1 0 486.616 3.597 50 0 JHAARO C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000040118668 569816468 /nfs/dbraw/zinc/81/64/68/569816468.db2.gz LMDMVSXDMODIHH-NDEPHWFRSA-N 1 0 474.605 3.678 50 0 JHAARO CCC[NH+](CCC)CCCNS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1 ZINC000040450537 569828525 /nfs/dbraw/zinc/82/85/25/569828525.db2.gz BPAQEGQLMRGZPQ-UHFFFAOYSA-N 1 0 486.476 3.539 50 0 JHAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000103008207 569831671 /nfs/dbraw/zinc/83/16/71/569831671.db2.gz ASANFQYZKSHHKR-XRLCUDTISA-N 1 0 497.620 3.959 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000106535652 569854321 /nfs/dbraw/zinc/85/43/21/569854321.db2.gz JJHRXZGFKLPUEV-YDLHNXBPSA-N 1 0 453.901 3.527 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)COC ZINC000169680361 569870436 /nfs/dbraw/zinc/87/04/36/569870436.db2.gz FVRKSQDKSSGVFF-NFBKMPQASA-N 1 0 460.640 3.706 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000245325620 570064252 /nfs/dbraw/zinc/06/42/52/570064252.db2.gz BKIXRZUYWAJKFU-BWKNWUBXSA-N 1 0 472.649 3.523 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)c(Br)c1 ZINC000248333365 570077679 /nfs/dbraw/zinc/07/76/79/570077679.db2.gz JYFFTTFOFVNVQH-OZAHESQGSA-N 1 0 494.389 3.806 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000249680928 570078430 /nfs/dbraw/zinc/07/84/30/570078430.db2.gz AYRAODBRFZDFIE-TVQWTUMOSA-N 1 0 451.526 3.685 50 0 JHAARO CCS(=O)(=O)Nc1cccc(N2CCC([NH2+]C[C@H](c3ccc(F)cc3)N3CCCC3)CC2)c1 ZINC000299774824 570176086 /nfs/dbraw/zinc/17/60/86/570176086.db2.gz IBWNJFGMRTUGLF-RUZDIDTESA-N 1 0 474.646 3.983 50 0 JHAARO Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CC[NH+](C4CCCCC4)CC3)cc2)cc1 ZINC000003050251 194218921 /nfs/dbraw/zinc/21/89/21/194218921.db2.gz TUHUXZNJXGOUEV-UHFFFAOYSA-N 1 0 455.624 3.564 50 0 JHAARO COc1ccc([C@@H](CNC(=O)COc2ccc(Br)cc2F)[NH+]2CCCC2)cc1 ZINC000003354869 194297465 /nfs/dbraw/zinc/29/74/65/194297465.db2.gz XSRUKFSSWRWBJD-LJQANCHMSA-N 1 0 451.336 3.929 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)[NH+](C)C)cc1OC ZINC000003444745 194326664 /nfs/dbraw/zinc/32/66/64/194326664.db2.gz WXVZZIZPFQIXOO-HSZRJFAPSA-N 1 0 497.617 3.562 50 0 JHAARO C[N@H+](CCNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1)Cc1ccccc1 ZINC000003670378 194358027 /nfs/dbraw/zinc/35/80/27/194358027.db2.gz HMDKSKAQMIIZSM-RUZDIDTESA-N 1 0 464.953 3.785 50 0 JHAARO O=C(NCCC[NH+]1CCCC1)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003670353 194358057 /nfs/dbraw/zinc/35/80/57/194358057.db2.gz UAIISHULWHRTDN-QFIPXVFZSA-N 1 0 463.365 3.793 50 0 JHAARO CC[NH+](CC)CCNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000003670482 194358389 /nfs/dbraw/zinc/35/83/89/194358389.db2.gz ZYJUSNJQNGATQB-NRFANRHFSA-N 1 0 495.805 3.758 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1 ZINC000004099907 194377354 /nfs/dbraw/zinc/37/73/54/194377354.db2.gz OGZQVUMVHVCECN-IBGZPJMESA-N 1 0 450.576 3.918 50 0 JHAARO CC[NH+](CC)C[C@H](CN1CCCC1=O)Sc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000009439176 194784763 /nfs/dbraw/zinc/78/47/63/194784763.db2.gz CKRZRXXPADPFOR-HXUWFJFHSA-N 1 0 450.608 3.811 50 0 JHAARO COc1ccccc1-c1cc(=O)n(CC(=O)N2CCC([NH+]3CCCCC3)CC2)c2c1CCCC2 ZINC000009963381 195040102 /nfs/dbraw/zinc/04/01/02/195040102.db2.gz RRCMZRNMHPCCTG-UHFFFAOYSA-N 1 0 463.622 3.880 50 0 JHAARO CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCC(CC[NH+]4CCOCC4)CC3)C2=O)cc1 ZINC000009933882 195026024 /nfs/dbraw/zinc/02/60/24/195026024.db2.gz MSILTAHCWQROOS-RUZDIDTESA-N 1 0 471.642 3.712 50 0 JHAARO C[C@H](Nc1ccc(C[NH+]2CCCC2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012606089 195051708 /nfs/dbraw/zinc/05/17/08/195051708.db2.gz NVCNZXSOMVSQBM-IBGZPJMESA-N 1 0 456.612 3.506 50 0 JHAARO O=S(=O)(c1ccc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc1)N1CCCC1 ZINC000012634473 195066086 /nfs/dbraw/zinc/06/60/86/195066086.db2.gz RIXDZSQNWNGQTP-UHFFFAOYSA-N 1 0 462.619 3.778 50 0 JHAARO C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCCN3CCCCC3)c(=O)cc21 ZINC000012654593 195077784 /nfs/dbraw/zinc/07/77/84/195077784.db2.gz WNPWUOPAHIUPAL-NRFANRHFSA-N 1 0 467.610 3.844 50 0 biogenic JHAARO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)c2)cc1 ZINC000012766479 195113997 /nfs/dbraw/zinc/11/39/97/195113997.db2.gz XLJVWMZRIWCHCW-QHCPKHFHSA-N 1 0 455.555 3.968 50 0 JHAARO COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)[NH+](C)C)c1 ZINC000012787214 195129057 /nfs/dbraw/zinc/12/90/57/195129057.db2.gz SXIRQCGYAAZICN-SANMLTNESA-N 1 0 493.629 3.869 50 0 JHAARO O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000012814979 195146402 /nfs/dbraw/zinc/14/64/02/195146402.db2.gz LDUDVCDOVSBARD-INIZCTEOSA-N 1 0 454.577 3.733 50 0 JHAARO CC(C)[NH+](CCNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C(C)C ZINC000012816718 195147349 /nfs/dbraw/zinc/14/73/49/195147349.db2.gz QWCJVZLJVPOOQJ-UHFFFAOYSA-N 1 0 464.459 3.629 50 0 JHAARO CC1CC[NH+]([C@H](CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c2cccs2)CC1 ZINC000012850864 195154801 /nfs/dbraw/zinc/15/48/01/195154801.db2.gz AUTVMHXTSJDZCL-OAQYLSRUSA-N 1 0 461.653 3.663 50 0 JHAARO C[NH+](C)C1(CNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CCCCC1 ZINC000012880661 195168388 /nfs/dbraw/zinc/16/83/88/195168388.db2.gz JHBPFRKUZHNAFV-UHFFFAOYSA-N 1 0 476.470 3.775 50 0 JHAARO COc1cccc([C@@H](CNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)[NH+](C)C)c1 ZINC000012882438 195169172 /nfs/dbraw/zinc/16/91/72/195169172.db2.gz UXTRXTNJYRRIIN-JOCHJYFZSA-N 1 0 476.602 3.861 50 0 JHAARO CN(c1ccc(OCC(=O)NCC2([NH+](C)C)CCCCCC2)cc1)S(=O)(=O)c1cccs1 ZINC000012888977 195171819 /nfs/dbraw/zinc/17/18/19/195171819.db2.gz FHTURIUELCRDGY-UHFFFAOYSA-N 1 0 479.668 3.723 50 0 JHAARO COc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000012891670 195173214 /nfs/dbraw/zinc/17/32/14/195173214.db2.gz LEKHNMPDHZPOJF-HXUWFJFHSA-N 1 0 485.650 3.784 50 0 JHAARO O[C@@H](COc1ccc(Br)cc1)C[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000012863752 195160506 /nfs/dbraw/zinc/16/05/06/195160506.db2.gz BTOIQVDJRDQFLN-QGZVFWFLSA-N 1 0 474.321 3.815 50 0 JHAARO CC1CCN(Cc2nc3sc4c(c3c(NC[C@@H]([C@H]3CCOC3)[NH+]3CCOCC3)n2)CCC4)CC1 ZINC000012864339 195160849 /nfs/dbraw/zinc/16/08/49/195160849.db2.gz JETZIUDLKNRJKB-FPOVZHCZSA-N 1 0 485.698 3.561 50 0 JHAARO CCCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 ZINC000020677673 195202776 /nfs/dbraw/zinc/20/27/76/195202776.db2.gz SDGXCMFFPQTEON-UHFFFAOYSA-N 1 0 455.990 3.865 50 0 JHAARO O=C(CCC(=O)N1CCC(c2noc3cc(F)ccc32)CC1)NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000020762436 195218579 /nfs/dbraw/zinc/21/85/79/195218579.db2.gz AKDVPGIPGISLHK-SIKLNZKXSA-N 1 0 470.589 3.834 50 0 biogenic JHAARO COc1ccc(-n2cc(C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)c3ccccc3c2=O)cc1 ZINC000020904503 195244937 /nfs/dbraw/zinc/24/49/37/195244937.db2.gz ACCKGHDSOQYBGW-UHFFFAOYSA-N 1 0 496.611 3.941 50 0 JHAARO Cc1ccc(C(=O)NCCC[N@@H+]2CCc3ccccc3C2)cc1NC(=O)C1=CSCCO1 ZINC000021019835 195267226 /nfs/dbraw/zinc/26/72/26/195267226.db2.gz JWZWZAVPSRQLPV-UHFFFAOYSA-N 1 0 451.592 3.717 50 0 JHAARO Cc1ccc(C(=O)NCCCN2CC[NH+](C3CCCCC3)CC2)cc1NC(=O)C1=CSCCO1 ZINC000021019863 195267266 /nfs/dbraw/zinc/26/72/66/195267266.db2.gz VWWDZUZQOJSMHD-UHFFFAOYSA-N 1 0 486.682 3.609 50 0 JHAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)C1CCN(c2ccc(-c3cccs3)nn2)CC1 ZINC000021538891 195312459 /nfs/dbraw/zinc/31/24/59/195312459.db2.gz NQZRFQSIQGFGLI-UHFFFAOYSA-N 1 0 461.635 3.986 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cccn1-c1nnc(N2CCCCC2)s1 ZINC000021535429 195311195 /nfs/dbraw/zinc/31/11/95/195311195.db2.gz AHQCAKWDRXECQM-UHFFFAOYSA-N 1 0 450.612 3.714 50 0 JHAARO CC[NH+](CC)[C@H](CNC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1)c1ccsc1 ZINC000057885648 195360816 /nfs/dbraw/zinc/36/08/16/195360816.db2.gz GIBCQABHCFZPFG-LJQANCHMSA-N 1 0 450.008 3.542 50 0 JHAARO Cc1cccc(O[C@@H](C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)C(=O)NCC2CC2)c1 ZINC000096281483 130027750 /nfs/dbraw/zinc/02/77/50/130027750.db2.gz DDDBOCODFKCZRH-OZXSUGGESA-N 1 0 466.578 3.679 50 0 JHAARO CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1nc(-c3ccccc3)cs1)C2 ZINC000014746624 519533422 /nfs/dbraw/zinc/53/34/22/519533422.db2.gz RLBCISXMIVVNJD-HXUWFJFHSA-N 1 0 479.650 3.782 50 0 JHAARO CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCCC[N@H+]2CCC[C@H](C)C2)CC1 ZINC000021650497 519702062 /nfs/dbraw/zinc/70/20/62/519702062.db2.gz NANRMGFZKOYEKJ-FQEVSTJZSA-N 1 0 480.657 3.594 50 0 JHAARO CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1ccccc1C[NH+](C)C ZINC000022695435 519821235 /nfs/dbraw/zinc/82/12/35/519821235.db2.gz GQTLLHGDDNMTBM-DEOSSOPVSA-N 1 0 453.608 3.521 50 0 JHAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCCc4ccc(OCC)cc4)c(C)c32)CC1 ZINC000033048427 519860770 /nfs/dbraw/zinc/86/07/70/519860770.db2.gz NQYKRLUMLLQRII-UHFFFAOYSA-N 1 0 467.639 3.903 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)COC ZINC000036308895 520318794 /nfs/dbraw/zinc/31/87/94/520318794.db2.gz FVRKSQDKSSGVFF-OFNKIYASSA-N 1 0 460.640 3.706 50 0 JHAARO CCCCN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(CCC)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121283 520392329 /nfs/dbraw/zinc/39/23/29/520392329.db2.gz FZAJVMOWITUTFO-UHFFFAOYSA-N 1 0 472.655 3.722 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1 ZINC000004760314 520476032 /nfs/dbraw/zinc/47/60/32/520476032.db2.gz QBKDHDIUCUFQQE-XZOQPEGZSA-N 1 0 473.639 3.914 50 0 JHAARO CC[NH+](CC)CCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)c1 ZINC000033027666 520685003 /nfs/dbraw/zinc/68/50/03/520685003.db2.gz DZBSUJVSLRHIMP-UHFFFAOYSA-N 1 0 471.558 3.580 50 0 JHAARO CCOc1cc(CN2CC[NH+](C)CC2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000022791488 520700219 /nfs/dbraw/zinc/70/02/19/520700219.db2.gz KTICOKZJDNCDKY-UHFFFAOYSA-N 1 0 451.489 3.869 50 0 JHAARO CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CC[N@@H+](C)C[C@@H]12 ZINC000036056327 520892839 /nfs/dbraw/zinc/89/28/39/520892839.db2.gz WCLPROWZLCLCAL-FYYLOGMGSA-N 1 0 453.384 3.843 50 0 JHAARO CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CC[NH+](C4CCCCC4)CC3)c21 ZINC000020463248 521397234 /nfs/dbraw/zinc/39/72/34/521397234.db2.gz KOEREEZJOBNEBN-UHFFFAOYSA-N 1 0 470.614 3.561 50 0 JHAARO CCCc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(F)c(Cl)c2)cc1 ZINC000065074623 521407555 /nfs/dbraw/zinc/40/75/55/521407555.db2.gz LTEKCQSEVDLQRL-UHFFFAOYSA-N 1 0 493.048 3.746 50 0 biogenic JHAARO CCOc1ccccc1C[NH+]1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(CCOC)C2=O)CC1 ZINC000014884676 521480511 /nfs/dbraw/zinc/48/05/11/521480511.db2.gz DWUQZNDLVZVENN-HHHXNRCGSA-N 1 0 483.584 3.616 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)C ZINC000036309795 521537907 /nfs/dbraw/zinc/53/79/07/521537907.db2.gz IDJVGAWZGBXTDF-OFNKIYASSA-N 1 0 478.630 3.890 50 0 JHAARO CCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@H](O)CN1CCOCC1 ZINC000036307228 521678497 /nfs/dbraw/zinc/67/84/97/521678497.db2.gz AMXXCCCEISTLFO-HSZRJFAPSA-N 1 0 482.600 3.924 50 0 JHAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C[C@H](O)CN1CCOCC1 ZINC000036303958 521679414 /nfs/dbraw/zinc/67/94/14/521679414.db2.gz VSWGGGHJFCUNCH-XMMPIXPASA-N 1 0 494.636 3.887 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)CC1 ZINC000014901521 521698491 /nfs/dbraw/zinc/69/84/91/521698491.db2.gz FRRZSULEBKOPAV-UHFFFAOYSA-N 1 0 483.663 3.736 50 0 JHAARO CN(C)S(=O)(=O)c1ccc2c(cc(C(=O)NCC[NH+]3CCCCCC3)n2Cc2ccccc2)c1 ZINC000046031347 521993993 /nfs/dbraw/zinc/99/39/93/521993993.db2.gz OMBLNDFVYYTHOM-UHFFFAOYSA-N 1 0 482.650 3.546 50 0 JHAARO COC[C@@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309688 522400324 /nfs/dbraw/zinc/40/03/24/522400324.db2.gz UFFGGAIKBSWMFD-REWPJTCUSA-N 1 0 478.630 3.747 50 0 JHAARO C[N@H+](CCCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Cc1ccccc1 ZINC000033254683 522757280 /nfs/dbraw/zinc/75/72/80/522757280.db2.gz LBPJBEZTCLJLMO-UHFFFAOYSA-N 1 0 478.058 3.769 50 0 JHAARO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2ccc4c(c2)Cc2ccccc2-4)CC3)o1 ZINC000014988719 522960609 /nfs/dbraw/zinc/96/06/09/522960609.db2.gz ZNHZIONWNOHOGS-UHFFFAOYSA-N 1 0 483.572 3.577 50 0 JHAARO CCn1c(=O)c(-c2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2)nc2cccnc21 ZINC000033170268 523097487 /nfs/dbraw/zinc/09/74/87/523097487.db2.gz JDTNNTHYOICHBD-UHFFFAOYSA-N 1 0 467.573 3.873 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000033131287 523171907 /nfs/dbraw/zinc/17/19/07/523171907.db2.gz CASCXLRMHMMJAT-GOSISDBHSA-N 1 0 456.052 3.899 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](Cc1cn(C)nc1C)CC2 ZINC000014746122 523289565 /nfs/dbraw/zinc/28/95/65/523289565.db2.gz AHIXMYJKLVNWEU-UHFFFAOYSA-N 1 0 489.620 3.717 50 0 JHAARO C[N@H+](Cc1nc(-c2ccccc2)no1)C1CCN(c2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)CC1 ZINC000014969831 523546695 /nfs/dbraw/zinc/54/66/95/523546695.db2.gz XJCRTJDJKLQFAB-OAQYLSRUSA-N 1 0 489.620 3.682 50 0 JHAARO CCc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1C[C@@H]1CCC[N@H+]1CC ZINC000014980899 523687130 /nfs/dbraw/zinc/68/71/30/523687130.db2.gz ANZZDVXGJIWBDQ-DVOKUDDGSA-N 1 0 476.665 3.675 50 0 JHAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000040159738 523925402 /nfs/dbraw/zinc/92/54/02/523925402.db2.gz OMCDKPCSVMNARW-UHFFFAOYSA-N 1 0 456.395 3.548 50 0 JHAARO COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CC[NH+](C2Cc4ccccc4C2)CC3)cc1 ZINC000014732616 523944559 /nfs/dbraw/zinc/94/45/59/523944559.db2.gz ZBSOHIFDXQEJAZ-UHFFFAOYSA-N 1 0 461.606 3.912 50 0 JHAARO COc1ccc(CCN2C(=O)N[C@](C)(C3CC[NH+](Cc4cnn(-c5ccccc5)c4)CC3)C2=O)cc1 ZINC000014878645 523946653 /nfs/dbraw/zinc/94/66/53/523946653.db2.gz PYONDPWZZKQWGN-MUUNZHRXSA-N 1 0 487.604 3.646 50 0 JHAARO CN(C(=O)C[NH+](C)C)[C@@H](Cc1ccccc1)C1CCN(C(=O)CSc2ccccc2)CC1 ZINC000014959995 524041386 /nfs/dbraw/zinc/04/13/86/524041386.db2.gz IIDSGFOAGHMTSC-DEOSSOPVSA-N 1 0 453.652 3.649 50 0 JHAARO COc1cccc([C@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)[NH+](C)C)c1 ZINC000012521321 524161311 /nfs/dbraw/zinc/16/13/11/524161311.db2.gz GYGHXHSTWYGHFP-DEOSSOPVSA-N 1 0 485.581 3.976 50 0 JHAARO C[C@@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000035459767 524169425 /nfs/dbraw/zinc/16/94/25/524169425.db2.gz LFPLYEIBJWNHGF-LJQANCHMSA-N 1 0 475.680 3.566 50 0 JHAARO Cc1ccc(C[NH+]2CCC(CNC(=O)Cn3cnc4onc(-c5cccc(F)c5)c4c3=O)CC2)cc1 ZINC000033069109 524436846 /nfs/dbraw/zinc/43/68/46/524436846.db2.gz OHCNGPWMGAHYAU-UHFFFAOYSA-N 1 0 489.551 3.527 50 0 JHAARO C[C@@H](CCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1)[NH+]1CCCC1 ZINC000033260185 524486623 /nfs/dbraw/zinc/48/66/23/524486623.db2.gz UKVXUTLPLFTXER-SFHVURJKSA-N 1 0 482.032 3.652 50 0 JHAARO C[C@@H](CNc1cc(C(=O)N2CCC[N@H+](C)CC2)cc(S(=O)(=O)NC(C)(C)C)c1)c1ccccc1 ZINC000014749079 524753106 /nfs/dbraw/zinc/75/31/06/524753106.db2.gz FTYLNCRCWPAIHY-FQEVSTJZSA-N 1 0 486.682 3.757 50 0 JHAARO Cc1cccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCC[NH+]4CCCC4)c3)s2)c1 ZINC000033027425 524767876 /nfs/dbraw/zinc/76/78/76/524767876.db2.gz BXXSYJRSYLUJAL-UHFFFAOYSA-N 1 0 465.579 3.503 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000015972374 524927053 /nfs/dbraw/zinc/92/70/53/524927053.db2.gz NWUKDWPMLUHLRC-ANARSLNQSA-N 1 0 494.526 3.783 50 0 JHAARO Cc1ccccc1OCc1nnc(C(=O)Nc2ccc(C(=O)NCC[NH+]3CCCCC3)cc2)s1 ZINC000033028029 525317814 /nfs/dbraw/zinc/31/78/14/525317814.db2.gz DDSWZPUGYZHBMF-UHFFFAOYSA-N 1 0 479.606 3.894 50 0 JHAARO C[C@@H](NC(=O)c1ccco1)c1nnc2n1CC[N@@H+](Cc1ccc(OCc3ccccc3)cc1)CC2 ZINC000012280508 525359065 /nfs/dbraw/zinc/35/90/65/525359065.db2.gz NAAGLDJZBSAGCQ-HXUWFJFHSA-N 1 0 471.561 3.999 50 0 JHAARO Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)o2)cc1 ZINC000048324037 525451863 /nfs/dbraw/zinc/45/18/63/525451863.db2.gz CCPYQYNKGCODPL-ICSRJNTNSA-N 1 0 452.580 3.828 50 0 JHAARO COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N4CCC([NH+]5CCCCC5)CC4)c3C)nc1-2 ZINC000012279636 525535663 /nfs/dbraw/zinc/53/56/63/525535663.db2.gz JZMWUCOMOYYELI-UHFFFAOYSA-N 1 0 486.620 3.835 50 0 JHAARO COc1ccc2c(c1)O[C@H](C)C[N@@H+](CCC(=O)N1CCCN(Cc3ccccc3F)CC1)C2 ZINC000012328489 525569138 /nfs/dbraw/zinc/56/91/38/525569138.db2.gz TURWTNFFOPIXEX-HXUWFJFHSA-N 1 0 455.574 3.542 50 0 JHAARO C[C@H](C(=O)N1CCC([C@]2(CCc3ccccc3)NC(=O)N(CC[NH+](C)C)C2=O)CC1)c1ccccc1 ZINC000014971736 525957973 /nfs/dbraw/zinc/95/79/73/525957973.db2.gz DSBIXAPRVXOUNI-ZTOMLWHTSA-N 1 0 490.648 3.514 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1 ZINC000033260169 526248727 /nfs/dbraw/zinc/24/87/27/526248727.db2.gz AVTBHCLANDNSOK-SFHVURJKSA-N 1 0 482.032 3.652 50 0 JHAARO O=C(CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCCC[NH+]1CCCCCC1 ZINC000033254684 526365723 /nfs/dbraw/zinc/36/57/23/526365723.db2.gz HCDOXGKCZDMKGT-UHFFFAOYSA-N 1 0 456.052 3.513 50 0 JHAARO O=C(CCNC(=O)c1ccc(Br)cc1)NC[C@H](c1cccs1)[NH+]1CCCC1 ZINC000022755111 526504133 /nfs/dbraw/zinc/50/41/33/526504133.db2.gz DPYREESLGDKXDG-QGZVFWFLSA-N 1 0 450.402 3.584 50 0 JHAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3cccnc3)CC2)N1CCc1ccccc1 ZINC000014746402 527039723 /nfs/dbraw/zinc/03/97/23/527039723.db2.gz SZFIDGMTWGVSAK-UHFFFAOYSA-N 1 0 455.562 3.518 50 0 JHAARO O=C(CSc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)NCCC[NH+]1CCCCCC1 ZINC000033011545 527082058 /nfs/dbraw/zinc/08/20/58/527082058.db2.gz FFAGIFUNONJTJN-UHFFFAOYSA-N 1 0 468.048 3.918 50 0 JHAARO O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000008746951 527085896 /nfs/dbraw/zinc/08/58/96/527085896.db2.gz BAMWWFFNZOVLDG-UHFFFAOYSA-N 1 0 496.612 3.570 50 0 JHAARO O=C(Cc1cccs1)N1CCc2c(cc(-c3ccncc3)c(=O)n2CC[NH+]2CCCCC2)C1 ZINC000014742125 527301635 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GHYNTENMZDWMGY-ROUUACIJSA-N 1 0 463.644 3.870 50 0 JHAARO CCOc1cc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc(OCC)c1OCC ZINC000004122563 554474854 /nfs/dbraw/zinc/47/48/54/554474854.db2.gz HRLGGENXDHVMTC-UHFFFAOYSA-N 1 0 486.638 3.761 50 0 JHAARO Cc1oc(-c2ccccc2C)nc1CS(=O)(=O)CC(=O)NCCC[NH+]1[C@H](C)CCC[C@H]1C ZINC000006578099 554554072 /nfs/dbraw/zinc/55/40/72/554554072.db2.gz NBXBWBXEBMGWHT-RTBURBONSA-N 1 0 461.628 3.642 50 0 JHAARO CC1CC[NH+]([C@@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2cccs2)CC1 ZINC000008749254 554651734 /nfs/dbraw/zinc/65/17/34/554651734.db2.gz GLZSPKHPLSOHKK-UGKGYDQZSA-N 1 0 493.670 3.877 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O ZINC000008933399 554827400 /nfs/dbraw/zinc/82/74/00/554827400.db2.gz LRJXXKOHFGKJTI-LJQANCHMSA-N 1 0 475.568 3.529 50 0 JHAARO COc1ccc([S@@](=O)Cc2ccc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)o2)cc1 ZINC000009115730 554902844 /nfs/dbraw/zinc/90/28/44/554902844.db2.gz NTOGQRRPRPHVEC-JGCGQSQUSA-N 1 0 452.576 3.774 50 0 JHAARO Cc1cccc(C[NH+]2CCC(CNS(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(=O)C3CC3)CC2)c1 ZINC000009117070 554905943 /nfs/dbraw/zinc/90/59/43/554905943.db2.gz QCIHYBLGGOHWKT-HXUWFJFHSA-N 1 0 481.662 3.873 50 0 JHAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2nn3cc(-c4ccc(OC)cc4)nc3s2)CC1 ZINC000009117345 554906568 /nfs/dbraw/zinc/90/65/68/554906568.db2.gz AZUGMHBXHZUHRB-UHFFFAOYSA-N 1 0 470.643 3.531 50 0 JHAARO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CC[N@@H+]1CCN(c2cccc(C)c2)[C@@H](C)C1 ZINC000009192327 554965018 /nfs/dbraw/zinc/96/50/18/554965018.db2.gz AVHQSUKHXDQQSC-SFHVURJKSA-N 1 0 464.566 3.811 50 0 JHAARO CC[C@H](C)[N@H+](CCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)Cc1ccco1 ZINC000009211280 554981275 /nfs/dbraw/zinc/98/12/75/554981275.db2.gz SCUHTJKKXOZFCL-FQEVSTJZSA-N 1 0 493.656 3.779 50 0 JHAARO Cc1c2c(nn1-c1ccc(Cl)cc1)c(N1CCC[C@@H](C(=O)NCC[NH+]3CCCC3)C1)nnc2C ZINC000009224365 554996144 /nfs/dbraw/zinc/99/61/44/554996144.db2.gz URDLWBZCBSZXEA-LJQANCHMSA-N 1 0 482.032 3.514 50 0 JHAARO COc1ccccc1C[NH+]1CCC(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)CC1 ZINC000009268914 555044305 /nfs/dbraw/zinc/04/43/05/555044305.db2.gz DSXMGCJHRHZIRG-UHFFFAOYSA-N 1 0 485.606 3.858 50 0 JHAARO O=C(Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009276352 555048248 /nfs/dbraw/zinc/04/82/48/555048248.db2.gz LQEGUJZYTJEACD-UHFFFAOYSA-N 1 0 494.661 3.597 50 0 JHAARO O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000009406253 555166228 /nfs/dbraw/zinc/16/62/28/555166228.db2.gz WEXKROBNFPISQP-UHFFFAOYSA-N 1 0 456.590 3.715 50 0 JHAARO OCCC[NH2+]C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000009445790 555218600 /nfs/dbraw/zinc/21/86/00/555218600.db2.gz SJLSBHXQVOHCQJ-AWEZNQCLSA-N 1 0 456.178 3.652 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)cc2)CC1 ZINC000009638552 555347293 /nfs/dbraw/zinc/34/72/93/555347293.db2.gz YRMGLXDREPITRR-UHFFFAOYSA-N 1 0 479.631 3.967 50 0 JHAARO COc1ccc2cc(-c3csc(NC(=O)CCC(=O)NCC[N@@H+]4CCCC[C@@H]4C)n3)c(=O)oc2c1 ZINC000009590302 555403431 /nfs/dbraw/zinc/40/34/31/555403431.db2.gz KNAABXGHXXYXBI-INIZCTEOSA-N 1 0 498.605 3.634 50 0 JHAARO Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)cc12 ZINC000009597571 555414722 /nfs/dbraw/zinc/41/47/22/555414722.db2.gz PPJLGRPBBLPMAW-SFTDATJTSA-N 1 0 495.668 3.583 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccccc3)C4=O)cc2)CC1 ZINC000009724016 555456142 /nfs/dbraw/zinc/45/61/42/555456142.db2.gz BKWLBOGXPHQKAM-UHFFFAOYSA-N 1 0 468.557 3.877 50 0 JHAARO Cc1cccc2c1NC(=O)[C@]21[NH2+][C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000013592634 555527522 /nfs/dbraw/zinc/52/75/22/555527522.db2.gz HCAXZNVTTPBCCR-MVPDCNEZSA-N 1 0 476.536 3.644 50 0 JHAARO Cc1c(C)n(CCC[NH+]2CCOCC2)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12 ZINC000013592559 555527584 /nfs/dbraw/zinc/52/75/84/555527584.db2.gz RDJFQKHXCFCVKJ-UHFFFAOYSA-N 1 0 477.594 3.852 50 0 JHAARO CC1CC[NH+](CCCNC(=O)[C@@]2(O)c3ccccc3NC(=O)N2c2ccc(Cl)cc2)CC1 ZINC000009836169 555541433 /nfs/dbraw/zinc/54/14/33/555541433.db2.gz XVEHGXFFUUHRPO-DEOSSOPVSA-N 1 0 456.974 3.775 50 0 JHAARO COc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccc(CC(C)C)cc2)CC3)cc1 ZINC000019939259 555557557 /nfs/dbraw/zinc/55/75/57/555557557.db2.gz ZWMWLKROFKLNPT-UHFFFAOYSA-N 1 0 461.610 3.516 50 0 JHAARO CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccco2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000009963950 555565637 /nfs/dbraw/zinc/56/56/37/555565637.db2.gz YSJPDXHYEPSSMJ-MDZDMXLPSA-N 1 0 460.552 3.872 50 0 JHAARO Cc1nc(-c2ccc(Cl)cc2)nc2sc(C(=O)N3CCOCC3)c(OCC[NH+](C)C)c21 ZINC000013688770 555582130 /nfs/dbraw/zinc/58/21/30/555582130.db2.gz TWZDEOGLVQNLEV-UHFFFAOYSA-N 1 0 460.987 3.733 50 0 JHAARO COc1cc2c(cc1OC)[C@H]1[C@H](C(=O)NCC[N@H+](C)Cc3ccccc3)c3ccccc3C(=O)N1CC2 ZINC000020153475 555672704 /nfs/dbraw/zinc/67/27/04/555672704.db2.gz FTIDJGQAIDBFHZ-IZLXSDGUSA-N 1 0 499.611 3.789 50 0 JHAARO COc1ccc(CNC(=S)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)c(OC)c1 ZINC000020153885 555673357 /nfs/dbraw/zinc/67/33/57/555673357.db2.gz CWQVOQKOGOUGLS-UHFFFAOYSA-N 1 0 465.623 3.799 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214637 555710297 /nfs/dbraw/zinc/71/02/97/555710297.db2.gz UFFAQPFEXOXVKN-RUZDIDTESA-N 1 0 484.641 3.595 50 0 JHAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)CCNC(=O)c1ccc(Br)cc1 ZINC000010653026 555730835 /nfs/dbraw/zinc/73/08/35/555730835.db2.gz ONAWEAKRLLDLMX-UHFFFAOYSA-N 1 0 486.414 3.899 50 0 JHAARO CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC(C)(C)[NH2+]1 ZINC000010813399 555741827 /nfs/dbraw/zinc/74/18/27/555741827.db2.gz CIFISABERCIMTI-UHFFFAOYSA-N 1 0 475.577 3.532 50 0 JHAARO O=C(CSc1ncccc1C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1)Nc1ccc2c(c1)OCO2 ZINC000014241736 555743133 /nfs/dbraw/zinc/74/31/33/555743133.db2.gz QYIITOPZTNEDHC-FQEVSTJZSA-N 1 0 490.585 3.545 50 0 JHAARO COc1cccc([C@@H](CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)[NH+]2CCCC2)c1 ZINC000014246056 555748817 /nfs/dbraw/zinc/74/88/17/555748817.db2.gz YOOIZDYFWCLXBX-XMMPIXPASA-N 1 0 485.650 3.745 50 0 JHAARO Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)N1CCC([NH+]2CCCCC2)CC1 ZINC000020355494 555783532 /nfs/dbraw/zinc/78/35/32/555783532.db2.gz MFRINOXKCKJPTJ-UHFFFAOYSA-N 1 0 480.030 3.695 50 0 JHAARO CC1CC[NH+](CCCNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1 ZINC000011714242 555805223 /nfs/dbraw/zinc/80/52/23/555805223.db2.gz ZJVYBTNWPBLCED-UHFFFAOYSA-N 1 0 450.421 3.540 50 0 JHAARO CC[C@@H](C)[N@H+](CCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)Cc1ccco1 ZINC000020557063 555808863 /nfs/dbraw/zinc/80/88/63/555808863.db2.gz SCUHTJKKXOZFCL-HXUWFJFHSA-N 1 0 493.656 3.779 50 0 JHAARO Cc1c2c(nn1-c1ccccc1)c(N1CCC(C(=O)NCC[N@H+]3CCCC[C@H]3C)CC1)nnc2C ZINC000020564184 555817011 /nfs/dbraw/zinc/81/70/11/555817011.db2.gz DSIGEFXRPINYSC-LJQANCHMSA-N 1 0 475.641 3.639 50 0 JHAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc32)CC1 ZINC000020564311 555817471 /nfs/dbraw/zinc/81/74/71/555817471.db2.gz OCSOOMINOLRHGB-HSZRJFAPSA-N 1 0 475.641 3.558 50 0 JHAARO C[N@@H+]1CCC[C@@H](CNC(=O)c2cc(NCc3ccsc3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000014532762 555820871 /nfs/dbraw/zinc/82/08/71/555820871.db2.gz ODOLHGJMLPIWFV-KRWDZBQOSA-N 1 0 478.684 3.509 50 0 JHAARO COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CC[N@@H+](C[C@H](C)c1ccccc1)CC2 ZINC000011788121 555822439 /nfs/dbraw/zinc/82/24/39/555822439.db2.gz WVZRMRQYPBXWEU-NRFANRHFSA-N 1 0 471.601 3.717 50 0 JHAARO COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CC[N@@H+](C[C@@H](C)c1ccccc1)CC2 ZINC000011788120 555822567 /nfs/dbraw/zinc/82/25/67/555822567.db2.gz WVZRMRQYPBXWEU-OAQYLSRUSA-N 1 0 471.601 3.717 50 0 JHAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cn(C)c3ccccc13)CC2 ZINC000014535979 555824952 /nfs/dbraw/zinc/82/49/52/555824952.db2.gz GGSOGVCPLRKSBG-UHFFFAOYSA-N 1 0 459.594 3.825 50 0 JHAARO COc1cccc(CN2C(=O)N(CCC(C)C)C3(CC[NH+](Cc4cccnc4)CC3)C2=O)c1 ZINC000014537759 555827315 /nfs/dbraw/zinc/82/73/15/555827315.db2.gz CYDRCADQVFPWHM-UHFFFAOYSA-N 1 0 450.583 3.935 50 0 JHAARO Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH+]1CCN(c3cccc(Cl)c3)CC1)C2 ZINC000014540896 555831072 /nfs/dbraw/zinc/83/10/72/555831072.db2.gz SHSHRYRCGDVDLV-NRFANRHFSA-N 1 0 456.034 3.769 50 0 JHAARO COc1ccc(CN2C(=O)N(C)C3(CC[NH+](C[C@@H](C)Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000014541314 555831629 /nfs/dbraw/zinc/83/16/29/555831629.db2.gz VQZVCFQCPJGNEQ-IBGZPJMESA-N 1 0 479.577 3.531 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1ccc(OC)c(C)c1)CC2 ZINC000014542336 555833034 /nfs/dbraw/zinc/83/30/34/555833034.db2.gz PVSPNPDQNYAFMS-UHFFFAOYSA-N 1 0 495.620 3.848 50 0 JHAARO C[N@@H+]1CCC[C@H](CNC(=O)c2cc(NCc3ccccc3F)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000014542520 555833318 /nfs/dbraw/zinc/83/33/18/555833318.db2.gz WPIJLGVCANDXNH-GOSISDBHSA-N 1 0 490.645 3.586 50 0 JHAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3ccc4c(c3)OCO4)CC2)N1CCc1ccccc1 ZINC000014543134 555834384 /nfs/dbraw/zinc/83/43/84/555834384.db2.gz HQMKCZLDWMKDFN-UHFFFAOYSA-N 1 0 498.583 3.852 50 0 JHAARO CCOc1ccccc1C[N@H+]1CCc2nnc([C@@H](C)NC(=O)c3cc(F)ccc3F)n2CC1 ZINC000020600773 555841750 /nfs/dbraw/zinc/84/17/50/555841750.db2.gz YBDBVLNCOGLQCW-MRXNPFEDSA-N 1 0 455.509 3.504 50 0 JHAARO Cc1oc(-c2cccc(NC(=O)[C@H]3CCC[N@H+](C)C3)c2)nc1CNC(=O)c1cc(C(C)C)on1 ZINC000011872395 555847565 /nfs/dbraw/zinc/84/75/65/555847565.db2.gz CNJXOPCYOPCQJT-SFHVURJKSA-N 1 0 465.554 3.972 50 0 JHAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1cccc(S(=O)(=O)NCc2cccs2)c1 ZINC000021962612 555857861 /nfs/dbraw/zinc/85/78/61/555857861.db2.gz KPFBPCHKTVLPBP-UHFFFAOYSA-N 1 0 469.632 3.752 50 0 JHAARO Cc1cc(NC(=O)c2occc2CS(=O)(=O)c2ccccc2)ccc1N1CC[NH+](C)CC1 ZINC000022020619 555862678 /nfs/dbraw/zinc/86/26/78/555862678.db2.gz PITOUPJWAHOQHB-UHFFFAOYSA-N 1 0 453.564 3.566 50 0 JHAARO O=C(c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1)N1CCC([N@@H+]2CCC[C@H](CO)C2)CC1 ZINC000011973819 555875028 /nfs/dbraw/zinc/87/50/28/555875028.db2.gz UGIIBOOIEJFXNI-SFHVURJKSA-N 1 0 492.649 3.577 50 0 JHAARO Cc1ccc2c(CC(=O)NC[C@H]3CCC4(CC[NH+](Cc5ccccc5)CC4)O3)cc(=O)oc2c1 ZINC000012055859 555898536 /nfs/dbraw/zinc/89/85/36/555898536.db2.gz ZNETWMXJRQNFFL-HSZRJFAPSA-N 1 0 460.574 3.974 50 0 JHAARO COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CC[N@H+](CC2=CC[C@H]4C[C@@H]2C4(C)C)CC3)cc1 ZINC000012124196 555909646 /nfs/dbraw/zinc/90/96/46/555909646.db2.gz VKSWDKQMNXAOFV-GMAHTHKFSA-N 1 0 491.632 3.646 50 0 JHAARO O=C(Cc1cccc(F)c1)NCc1nnc2n1CC[N@@H+](Cc1ccc(-c3ccco3)cc1)CC2 ZINC000012135161 555912997 /nfs/dbraw/zinc/91/29/97/555912997.db2.gz NBBNLSDDHADEAI-UHFFFAOYSA-N 1 0 459.525 3.594 50 0 JHAARO Cc1oc(-c2ccc(C(=O)NCCC[NH+]3CCCC3)cc2)nc1CS(=O)(=O)c1ccccc1 ZINC000015682321 555951857 /nfs/dbraw/zinc/95/18/57/555951857.db2.gz GCMBFEPFSORIEF-UHFFFAOYSA-N 1 0 467.591 3.840 50 0 JHAARO COc1ccc(CCNC(=O)c2cnn(-c3ccc(F)cc3F)c2C2CC[NH2+]CC2)c(OC)c1 ZINC000015726953 555965863 /nfs/dbraw/zinc/96/58/63/555965863.db2.gz KPMFRCKOLIYVJL-UHFFFAOYSA-N 1 0 470.520 3.607 50 0 JHAARO COc1ccccc1N1CCN(C(=O)c2cnn(-c3ccc(C)cc3C)c2C2CC[NH2+]CC2)CC1 ZINC000015727112 555966281 /nfs/dbraw/zinc/96/62/81/555966281.db2.gz BUYTUSNISVLULJ-UHFFFAOYSA-N 1 0 473.621 3.927 50 0 JHAARO C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)N3CCC(C[N@@H+]4CCc5ccccc5C4)CC3)ccc2S1 ZINC000015730976 555973548 /nfs/dbraw/zinc/97/35/48/555973548.db2.gz AHENBDVMRAKWPC-GOSISDBHSA-N 1 0 485.675 3.968 50 0 JHAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)NCc1ccccc1CN1CCOCC1 ZINC000022926367 555977788 /nfs/dbraw/zinc/97/77/88/555977788.db2.gz NUIHSCKLLVVZBM-UHFFFAOYSA-N 1 0 498.671 3.542 50 0 JHAARO Cc1nc(N2CCC[C@H]([NH2+][C@H](C)Cc3ccsc3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000012451243 555980730 /nfs/dbraw/zinc/98/07/30/555980730.db2.gz BJDLJLQOEFCTSQ-APWZRJJASA-N 1 0 458.653 3.983 50 0 JHAARO COCc1c(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)cnn1-c1ncc(C)c(-c2cccs2)n1 ZINC000012456043 555981597 /nfs/dbraw/zinc/98/15/97/555981597.db2.gz HIYFSVWDAGTTHS-FQEVSTJZSA-N 1 0 488.617 3.850 50 0 JHAARO CCOC(=O)c1ccc(NC(=S)N(CCCN2CC[NH+](C)CC2)Cc2cccs2)cc1 ZINC000022931987 555984921 /nfs/dbraw/zinc/98/49/21/555984921.db2.gz VRUORVQUYIRXRE-UHFFFAOYSA-N 1 0 460.669 3.761 50 0 JHAARO Cc1ccccc1[C@@H](OC[C@H](O)C[NH+]1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1ccccc1 ZINC000022933886 555986693 /nfs/dbraw/zinc/98/66/93/555986693.db2.gz RQVMTNHOAKTURR-GIGWZHCTSA-N 1 0 498.627 3.516 50 0 JHAARO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[N@@H+](Cc2ccc(F)cc2)CC1 ZINC000022935140 555987844 /nfs/dbraw/zinc/98/78/44/555987844.db2.gz CWOVXTDJACMPOL-UHFFFAOYSA-N 1 0 472.564 3.787 50 0 JHAARO CC[NH+]1CCN(CCNC(=O)c2ccc(-c3nc(C[S@](=O)c4ccc(C)cc4)c(C)o3)cc2)CC1 ZINC000022936607 555989478 /nfs/dbraw/zinc/98/94/78/555989478.db2.gz YBZLFQIJYCOTHC-PGUFJCEWSA-N 1 0 494.661 3.634 50 0 JHAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)[C@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015774005 555992449 /nfs/dbraw/zinc/99/24/49/555992449.db2.gz XHFLLAVWZWDCFR-HHHXNRCGSA-N 1 0 474.649 3.715 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccccc1 ZINC000012521469 555992994 /nfs/dbraw/zinc/99/29/94/555992994.db2.gz NFAYEOCPWOPVPR-JOCHJYFZSA-N 1 0 459.518 3.798 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1 ZINC000012543523 556019481 /nfs/dbraw/zinc/01/94/81/556019481.db2.gz OFSZHNMDHMQYGJ-UHFFFAOYSA-N 1 0 458.562 3.908 50 0 JHAARO COc1ccc(OC)c(C[NH+]2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)c1 ZINC000015856122 556024291 /nfs/dbraw/zinc/02/42/91/556024291.db2.gz YGTXYRRROMGLCO-UHFFFAOYSA-N 1 0 451.611 3.881 50 0 JHAARO CC[NH+](CC)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Cc1ccccc1 ZINC000023197151 556030896 /nfs/dbraw/zinc/03/08/96/556030896.db2.gz PVSNJFNBWASBCU-QHCPKHFHSA-N 1 0 457.640 3.544 50 0 JHAARO O=C(NCCC[NH+]1CCCCCC1)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1 ZINC000015862637 556035816 /nfs/dbraw/zinc/03/58/16/556035816.db2.gz DUCTWVAZBOMLQG-UHFFFAOYSA-N 1 0 478.568 3.947 50 0 JHAARO CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CN2CC[NH+](Cc3cccc4ccccc43)CC2)C1=O ZINC000023257271 556035877 /nfs/dbraw/zinc/03/58/77/556035877.db2.gz MSPLITAAJAVEPC-MUUNZHRXSA-N 1 0 472.589 3.781 50 0 JHAARO CC[NH+]1CCN([C@@H]2CCc3c(sc4ncn(CCc5ccccc5Cl)c(=O)c34)C2)CC1 ZINC000023362198 556049410 /nfs/dbraw/zinc/04/94/10/556049410.db2.gz DELKURYAUIVKBV-GOSISDBHSA-N 1 0 457.043 3.849 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCCCCC3)c2)c(C)c1 ZINC000015870839 556051425 /nfs/dbraw/zinc/05/14/25/556051425.db2.gz BPAFOVHSBIWMFN-UHFFFAOYSA-N 1 0 484.666 3.838 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[NH2+][C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000015971754 556096978 /nfs/dbraw/zinc/09/69/78/556096978.db2.gz PJTALRNXCZCXBX-SODQHWRNSA-N 1 0 490.563 3.952 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000016010014 556109094 /nfs/dbraw/zinc/10/90/94/556109094.db2.gz PEGRHPCEDBXBQM-IMBSWCNGSA-N 1 0 451.526 3.685 50 0 JHAARO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000016011998 556111031 /nfs/dbraw/zinc/11/10/31/556111031.db2.gz SQQSONVXBXENPA-MSZDEVHKSA-N 1 0 457.917 3.508 50 0 JHAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21 ZINC000016012321 556111359 /nfs/dbraw/zinc/11/13/59/556111359.db2.gz SBUHXOXFWDEFOA-PBWVOLNLSA-N 1 0 476.385 3.672 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016012825 556111688 /nfs/dbraw/zinc/11/16/88/556111688.db2.gz RPUXJFZEEZEZIQ-GBWYYYKWSA-N 1 0 451.954 3.533 50 0 JHAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000016020251 556113057 /nfs/dbraw/zinc/11/30/57/556113057.db2.gz JBONLAHGEHZHAV-NLJXWPIHSA-N 1 0 486.547 3.603 50 0 JHAARO CC[NH+](CC)CCCn1c(=O)c2ccccc2nc1SCC(=O)N[C@H]1CCOc2ccccc21 ZINC000024144374 556123387 /nfs/dbraw/zinc/12/33/87/556123387.db2.gz SVMATOCKUXTNNV-QFIPXVFZSA-N 1 0 480.634 3.861 50 0 JHAARO Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)CC1 ZINC000024926087 556163779 /nfs/dbraw/zinc/16/37/79/556163779.db2.gz FEPSUBQGDHEGDO-UHFFFAOYSA-N 1 0 455.002 3.891 50 0 JHAARO CC[NH+](CC)CCCn1c(=O)c2ccccc2nc1SCC(=O)N1CCc2ccccc2C1 ZINC000012989667 556183431 /nfs/dbraw/zinc/18/34/31/556183431.db2.gz CKQZLSJFLZURCN-UHFFFAOYSA-N 1 0 464.635 3.805 50 0 JHAARO Cc1sc2nc(CN3CC[NH+](C[C@@H](O)CO[C@H](C)c4ccc(Cl)cc4)CC3)[nH]c(=O)c2c1C ZINC000025229405 556205912 /nfs/dbraw/zinc/20/59/12/556205912.db2.gz HPUSREDQHCVTOK-OXQOHEQNSA-N 1 0 491.057 3.511 50 0 JHAARO CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C)C(C)C ZINC000025258366 556206468 /nfs/dbraw/zinc/20/64/68/556206468.db2.gz XOTHEGATXMRNBW-DEOSSOPVSA-N 1 0 452.599 3.539 50 0 JHAARO COc1ccc(C(=O)N[C@H](C(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCCC2)C(C)C)cc1 ZINC000013073307 556272808 /nfs/dbraw/zinc/27/28/08/556272808.db2.gz NBYJVXGUHPFYSL-RPBOFIJWSA-N 1 0 467.610 3.802 50 0 JHAARO COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)[NH+](C)C)c1 ZINC000018017023 556276724 /nfs/dbraw/zinc/27/67/24/556276724.db2.gz KZHJPXJNBJMIQH-DEOSSOPVSA-N 1 0 467.591 3.837 50 0 JHAARO CCOc1cc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)ccc1OCC(=O)Nc1ccccc1 ZINC000018053659 556280845 /nfs/dbraw/zinc/28/08/45/556280845.db2.gz ZZXBAXUHWVEARG-HSZRJFAPSA-N 1 0 456.506 3.949 50 0 JHAARO COc1cccc(N2C(=O)C[C@@H]([NH2+]C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)c1 ZINC000018209114 556310014 /nfs/dbraw/zinc/31/00/14/556310014.db2.gz DKRDYRWFZXUQFQ-GOSISDBHSA-N 1 0 482.890 3.653 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3cccc(C)c3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 ZINC000028631979 556338305 /nfs/dbraw/zinc/33/83/05/556338305.db2.gz IRZQEQYSNNHSTN-AREMUKBSSA-N 1 0 476.621 3.716 50 0 JHAARO O=C(CCN1CC[NH+](CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000019338446 556342974 /nfs/dbraw/zinc/34/29/74/556342974.db2.gz KRMKBOUUDPUIDK-UHFFFAOYSA-N 1 0 451.514 3.835 50 0 biogenic,in-man JHAARO Cc1cccc(N2CC[NH+](CCC(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)c1 ZINC000028891972 556343678 /nfs/dbraw/zinc/34/36/78/556343678.db2.gz WZHHXNFINCVCJT-UHFFFAOYSA-N 1 0 491.057 3.584 50 0 JHAARO CC(C)[C@@H]([NH2+]CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1cccs1 ZINC000029202698 556348829 /nfs/dbraw/zinc/34/88/29/556348829.db2.gz BTQSBYRXZCFNSR-JOCHJYFZSA-N 1 0 482.572 3.837 50 0 JHAARO CC[NH+](CC)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1)C(C)C ZINC000031379821 556396561 /nfs/dbraw/zinc/39/65/61/556396561.db2.gz MTOBYKSTYMHQML-HSZRJFAPSA-N 1 0 451.677 3.693 50 0 JHAARO CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H]([NH2+]CC1(N3CCCCC3)CCCC1)CC2 ZINC000032582112 556447308 /nfs/dbraw/zinc/44/73/08/556447308.db2.gz WKGIDAYBRJOWGH-HSZRJFAPSA-N 1 0 463.670 3.938 50 0 JHAARO CC[NH+]1CCN(Cc2ccccc2CNC(=O)CCc2ncc(-c3ccccc3F)o2)CC1 ZINC000032915645 556539342 /nfs/dbraw/zinc/53/93/42/556539342.db2.gz OZJKRQZKQKYGEP-UHFFFAOYSA-N 1 0 450.558 3.867 50 0 JHAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C[N@@H+](C)C2CCCCC2)C1 ZINC000032916138 556539940 /nfs/dbraw/zinc/53/99/40/556539940.db2.gz VFXGDGLUTHSHLA-NRFANRHFSA-N 1 0 487.670 3.830 50 0 JHAARO COc1ccc(-n2c(=O)c3ccccc3nc2S[C@@H](CN2CCCC2=O)C[NH+]2CCCCC2)cc1 ZINC000008680866 562951114 /nfs/dbraw/zinc/95/11/14/562951114.db2.gz RAJYZMGQRAHQGU-JOCHJYFZSA-N 1 0 492.645 3.963 50 0 JHAARO COc1ccc(OC[C@@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000008687388 562953385 /nfs/dbraw/zinc/95/33/85/562953385.db2.gz JKMSYEBQUVJADV-NRFANRHFSA-N 1 0 474.557 3.596 50 0 JHAARO COc1cccc(C[N@H+](CC(=O)NCCc2ccc(OC(F)F)cc2)C2CCC(O)CC2)c1 ZINC000057265604 569595168 /nfs/dbraw/zinc/59/51/68/569595168.db2.gz PHZVMUUICOCMNJ-UHFFFAOYSA-N 1 0 462.537 3.761 50 0 JHAARO COc1ccc(NC(=O)[C@H]2C[C@H](CCSC)[NH2+][C@]23C(=O)Nc2ccc(Br)cc23)cc1 ZINC000061999536 569610199 /nfs/dbraw/zinc/61/01/99/569610199.db2.gz JODIFPBJYCLMPJ-REDKUUPNSA-N 1 0 490.423 3.975 50 0 biogenic JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)CCn3c4cc(C)c(C)cc4nc(C)c3=O)C[C@@H]2C)c1 ZINC000033005739 569614458 /nfs/dbraw/zinc/61/44/58/569614458.db2.gz QBZFIBWUBMIVBU-QHCPKHFHSA-N 1 0 489.664 3.737 50 0 JHAARO Cc1cccc(-c2csc3c2[nH]c(N2CCC(C(=O)N4CC[NH+](C(C)C)CC4)CC2)nc3=O)c1 ZINC000064611849 569623025 /nfs/dbraw/zinc/62/30/25/569623025.db2.gz HLMNBDBRNPYNGH-UHFFFAOYSA-N 1 0 479.650 3.729 50 0 JHAARO CCn1c2c(C(=O)NCc3ccccc3Cl)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835890 569636577 /nfs/dbraw/zinc/63/65/77/569636577.db2.gz GOKVTKLVQQOIMW-UHFFFAOYSA-N 1 0 475.980 3.658 50 0 JHAARO Cn1ncc2c3ccccc3n(CC(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)c2c1=O ZINC000064839338 569637262 /nfs/dbraw/zinc/63/72/62/569637262.db2.gz RKIKRFMCSOQWQT-UHFFFAOYSA-N 1 0 477.996 3.570 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)c3cccc(-n4nnc5cccnc54)c3C)CC2)c1 ZINC000064925848 569646570 /nfs/dbraw/zinc/64/65/70/569646570.db2.gz CMXITCOLVAHCAH-UHFFFAOYSA-N 1 0 483.620 3.683 50 0 JHAARO CC(C)Cc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N3CCCC[C@@H]3C)c2)cc1 ZINC000065025269 569650465 /nfs/dbraw/zinc/65/04/65/569650465.db2.gz YRTMFOFZUDXCPR-FQEVSTJZSA-N 1 0 499.681 3.505 50 0 JHAARO COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)Cc1ccccc1 ZINC000034834522 569664747 /nfs/dbraw/zinc/66/47/47/569664747.db2.gz VVXXLZLPBZSLQA-UHFFFAOYSA-N 1 0 493.627 3.679 50 0 JHAARO CCNc1cc(N2CCC[C@H](CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)ncn1 ZINC000065244948 569669867 /nfs/dbraw/zinc/66/98/67/569669867.db2.gz OPLSJQBPMIPDSF-JOCHJYFZSA-N 1 0 450.631 3.686 50 0 JHAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)c1ccn2c(c1)nnc2-c1ccc(F)cc1 ZINC000065296324 569670343 /nfs/dbraw/zinc/67/03/43/569670343.db2.gz KPVOJLFOSFAGSL-UHFFFAOYSA-N 1 0 464.589 3.606 50 0 JHAARO C[NH+](C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)COc1ccccc1 ZINC000034921485 569672392 /nfs/dbraw/zinc/67/23/92/569672392.db2.gz UZTGGMRTNFDKAF-UHFFFAOYSA-N 1 0 486.565 3.563 50 0 JHAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCO3)C(c1ccc(F)cc1)=N2 ZINC000035373010 569683410 /nfs/dbraw/zinc/68/34/10/569683410.db2.gz HGBCTHHDGWYPIN-UHFFFAOYSA-N 1 0 454.527 3.549 50 0 JHAARO Cc1ccc(-c2ccc(N3CCC[C@H](C(=O)NCC[N@@H+]4CCc5ccccc5C4)C3)nn2)cc1 ZINC000035398140 569688823 /nfs/dbraw/zinc/68/88/23/569688823.db2.gz LYDNODXNBPAXHH-VWLOTQADSA-N 1 0 455.606 3.843 50 0 JHAARO C[C@H](CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000035421885 569692307 /nfs/dbraw/zinc/69/23/07/569692307.db2.gz RONMGGIJAHJVGO-GOSISDBHSA-N 1 0 458.400 3.517 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc2cc(S(=O)(=O)N(C)C)ccc2n1Cc1ccccc1 ZINC000035561398 569704398 /nfs/dbraw/zinc/70/43/98/569704398.db2.gz HCSCUCPNPQFJPK-NRFANRHFSA-N 1 0 496.677 3.934 50 0 JHAARO Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H]([NH+]6CCCCC6)C5)c34)cnn2C)cc1 ZINC000077286311 569705439 /nfs/dbraw/zinc/70/54/39/569705439.db2.gz WDWIMDKOXZZYHH-FQEVSTJZSA-N 1 0 456.598 3.804 50 0 in-vitro JHAARO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)C12CCCCC2 ZINC000085875056 569715750 /nfs/dbraw/zinc/71/57/50/569715750.db2.gz INOVFWMWUAKSFU-GPUOULLFSA-N 1 0 467.654 3.956 50 0 biogenic JHAARO CN(C(=O)c1ccc(F)cc1I)C1CC[NH+](CCc2ccccn2)CC1 ZINC000089335075 569718185 /nfs/dbraw/zinc/71/81/85/569718185.db2.gz NYJOCYWPXOPURF-UHFFFAOYSA-N 1 0 467.326 3.604 50 0 JHAARO CC[N@@H+]1CCN2c3cccc(Cl)c3C[C@]3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)[C@@H]2C1 ZINC000035877110 569719789 /nfs/dbraw/zinc/71/97/89/569719789.db2.gz MEKLBGGNMFECRK-SQJMNOBHSA-N 1 0 466.969 3.554 50 0 JHAARO Cc1ccc(NC(=O)[C@H](c2ccccc2)[N@@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)cc1Cl ZINC000095947235 569731119 /nfs/dbraw/zinc/73/11/19/569731119.db2.gz ZFHFXSKMMNJPBL-REWPJTCUSA-N 1 0 455.986 3.899 50 0 JHAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2ccc(OC)cc2OC)CC1 ZINC000036344197 569766960 /nfs/dbraw/zinc/76/69/60/569766960.db2.gz MUQPORKCNZTBQK-RUZDIDTESA-N 1 0 464.610 3.636 50 0 JHAARO CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2CN(CC[NH+](C)C)C(=O)C(C)C)cc1 ZINC000037424133 569788942 /nfs/dbraw/zinc/78/89/42/569788942.db2.gz XXVIZDJMBFANJH-UHFFFAOYSA-N 1 0 496.029 3.612 50 0 JHAARO O=C1c2ccccc2/C(=C\NCCC[NH+]2CCOCC2)C(=O)N1c1cc(Cl)ccc1Cl ZINC000101283393 569789042 /nfs/dbraw/zinc/78/90/42/569789042.db2.gz JITRLSPRQMVLDI-XDJHFCHBSA-N 1 0 460.361 3.833 50 0 JHAARO O=C(NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCCCC3)CC2)CC1)C1CC1 ZINC000037525291 569793456 /nfs/dbraw/zinc/79/34/56/569793456.db2.gz MNFIVAOIAOXJAD-UHFFFAOYSA-N 1 0 452.643 3.662 50 0 JHAARO COc1cc2c(cc1OC)CN(Cc1coc(=O)c(C[N@@H+]3CC[C@H](c4ccccc4)C3)c1[O-])CC2 ZINC000101410573 569796955 /nfs/dbraw/zinc/79/69/55/569796955.db2.gz BDOYTXBPSGUHRT-NRFANRHFSA-N 1 0 476.573 3.910 50 0 JHAARO CCC1=C(C(=O)OC)[C@H](c2cccc(OC)c2)N2C(CC(=O)NCC[C@@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102763888 569822618 /nfs/dbraw/zinc/82/26/18/569822618.db2.gz VITMDNMPTJWPJD-UUOWRZLLSA-N 1 0 498.649 3.824 50 0 JHAARO CCC1=C(C(=O)OC)[C@@H](c2ccccc2OC)N2C(CC(=O)N(C)C3CC[NH+](C)CC3)=CSC2=N1 ZINC000102936561 569829167 /nfs/dbraw/zinc/82/91/67/569829167.db2.gz SQHKQMMYMNBXOW-XMMPIXPASA-N 1 0 498.649 3.776 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COC(C)C ZINC000105003998 569849341 /nfs/dbraw/zinc/84/93/41/569849341.db2.gz IDJVGAWZGBXTDF-NZQKXSOJSA-N 1 0 478.630 3.890 50 0 JHAARO O=C(C[NH2+][C@@H](CN1CCOCC1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1 ZINC000049600805 569849562 /nfs/dbraw/zinc/84/95/62/569849562.db2.gz WSMRWWIUQMLPED-NDEPHWFRSA-N 1 0 457.618 3.988 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)cc1 ZINC000106378264 569854143 /nfs/dbraw/zinc/85/41/43/569854143.db2.gz MIESAWWGTXONOP-RLWLMLJZSA-N 1 0 488.632 3.832 50 0 JHAARO CC[C@@H](C[N@H+](C)Cc1ccccc1)NC(=O)[C@H](CC)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000106409179 569854211 /nfs/dbraw/zinc/85/42/11/569854211.db2.gz AAADDBJELVCHDF-REWPJTCUSA-N 1 0 459.594 3.866 50 0 JHAARO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3C[N@@H+]3CCCC[C@@H]3C)c2)C[C@@H](C)O1 ZINC000106749012 569855510 /nfs/dbraw/zinc/85/55/10/569855510.db2.gz ODSQAJJGJCYUEA-BHDDXSALSA-N 1 0 499.677 3.789 50 0 JHAARO COCCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C[C@@H](O)COC ZINC000169679501 569869833 /nfs/dbraw/zinc/86/98/33/569869833.db2.gz ICXXKBPLVGQWJA-XMMPIXPASA-N 1 0 465.594 3.750 50 0 JHAARO O=C1Nc2ccc(F)cc2[C@@]12[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000229901749 570042000 /nfs/dbraw/zinc/04/20/00/570042000.db2.gz DUZBSLXGTCZLDT-VXCZRNDOSA-N 1 0 493.844 3.929 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccccc1F ZINC000230071295 570044415 /nfs/dbraw/zinc/04/44/15/570044415.db2.gz JLVZUIGSUBGHGT-RPBOFIJWSA-N 1 0 485.600 3.992 50 0 JHAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@H](C(=O)NCc1cccnc1)C2 ZINC000230128907 570045198 /nfs/dbraw/zinc/04/51/98/570045198.db2.gz CWDWMDFIPFJFAE-RSXGOPAZSA-N 1 0 477.008 3.923 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H]1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1 ZINC000245238743 570057662 /nfs/dbraw/zinc/05/76/62/570057662.db2.gz ALYIXBQRRAZMKM-LEWJYISDSA-N 1 0 455.603 3.732 50 0 JHAARO CC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)CC1CC1 ZINC000245279548 570061590 /nfs/dbraw/zinc/06/15/90/570061590.db2.gz HVTACURRZDTDQP-WMZHIEFXSA-N 1 0 458.624 3.744 50 0 JHAARO CC(C)OC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)C ZINC000245328717 570065972 /nfs/dbraw/zinc/06/59/72/570065972.db2.gz OTQOSJTWWMLCFU-NFBKMPQASA-N 1 0 478.630 3.888 50 0 JHAARO O[C@@H](Cc1ccccc1)C[N@@H+](Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@H]1CCCO1 ZINC000247747075 570069141 /nfs/dbraw/zinc/06/91/41/570069141.db2.gz SCIPOAUJWXGNCN-LOSJGSFVSA-N 1 0 495.595 3.902 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000249691156 570078515 /nfs/dbraw/zinc/07/85/15/570078515.db2.gz LFDIDPHFTVIRKW-QHYAIYAISA-N 1 0 470.356 3.839 50 0 JHAARO O=C(CCCCc1ccccc1)N1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000252488845 570081869 /nfs/dbraw/zinc/08/18/69/570081869.db2.gz JAGOVWPHVPABMK-UHFFFAOYSA-N 1 0 469.585 3.993 50 0 JHAARO COCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2N[C@@H]1c1ccccc1 ZINC000263585815 570171343 /nfs/dbraw/zinc/17/13/43/570171343.db2.gz MXFAQWDCQANSAX-AQHOXQCLSA-N 1 0 490.648 3.993 50 0 biogenic JHAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+]CCN4CC[C@@H](c5ccccc5)C4)CC3)cc2)CC1 ZINC000299779352 570176299 /nfs/dbraw/zinc/17/62/99/570176299.db2.gz TYPCIBZBPABGIZ-HHHXNRCGSA-N 1 0 489.708 3.512 50 0 JHAARO O=C(Nc1cccc(N2CCC([NH2+]C[C@@H]3CCCN(c4ncccn4)C3)CC2)c1)c1cccnc1 ZINC000299792494 570176932 /nfs/dbraw/zinc/17/69/32/570176932.db2.gz FZHZYZBYLPUKJQ-NRFANRHFSA-N 1 0 471.609 3.599 50 0 JHAARO O=c1cc(CSc2nc3ccsc3c(=O)n2CCC[NH+]2CCCCC2)nc2ccccn12 ZINC000002932811 194173745 /nfs/dbraw/zinc/17/37/45/194173745.db2.gz XNOWZASNOSQQIX-UHFFFAOYSA-N 1 0 467.620 3.634 50 0 JHAARO COc1ccc([C@H]2[C@H](C(=O)NCC[NH+](C)C)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000003661376 194355360 /nfs/dbraw/zinc/35/53/60/194355360.db2.gz XQNPSMIFSGFDJK-FTJBHMTQSA-N 1 0 475.564 3.993 50 0 JHAARO COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCC[NH+]3CCCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000004757272 194394835 /nfs/dbraw/zinc/39/48/35/194394835.db2.gz QRGDACHOZZLQQH-ILBGXUMGSA-N 1 0 453.558 3.921 50 0 JHAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc(Br)cc(C)c2OC)CC1 ZINC000009908007 195018733 /nfs/dbraw/zinc/01/87/33/195018733.db2.gz DDDKQWCBJPCTKI-UHFFFAOYSA-N 1 0 490.398 3.947 50 0 JHAARO CCOc1cc2c(cc1C[NH2+]Cc1ccc(O[C@H](C)C(=O)N(C)C)c(OCC)c1)O[C@H](C)C2 ZINC000012690767 195088140 /nfs/dbraw/zinc/08/81/40/195088140.db2.gz KAAXIMSLPKXLMR-QZTJIDSGSA-N 1 0 456.583 3.953 50 0 JHAARO CSc1ccccc1NC(=O)CN(C)CC(=O)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000012765156 195113081 /nfs/dbraw/zinc/11/30/81/195113081.db2.gz HVYVBLCNOVAWIT-UHFFFAOYSA-N 1 0 476.646 3.776 50 0 JHAARO COc1ccccc1[C@H](CNC(=O)COc1ccc(F)cc1Br)[NH+]1CCCC1 ZINC000012802203 195139740 /nfs/dbraw/zinc/13/97/40/195139740.db2.gz CKUYYNSBYIBRIF-SFHVURJKSA-N 1 0 451.336 3.929 50 0 JHAARO C[N@H+](CCCNC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)Cc1ccccc1 ZINC000012875089 195165704 /nfs/dbraw/zinc/16/57/04/195165704.db2.gz SFSKSFHFIMOXMP-UHFFFAOYSA-N 1 0 470.422 3.686 50 0 JHAARO CC(C)C[NH+](CCCNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1ccnc1)CC(C)C ZINC000020682549 195204284 /nfs/dbraw/zinc/20/42/84/195204284.db2.gz PUYSFMBJOVWLFM-DEOSSOPVSA-N 1 0 453.631 3.524 50 0 JHAARO CC(=O)N1CCCSc2ccc(S(=O)(=O)N3CCC[C@@H](C[N@@H+]4CCc5ccccc5C4)C3)cc21 ZINC000021154557 195284603 /nfs/dbraw/zinc/28/46/03/195284603.db2.gz JGPHZZNWBZGRPO-NRFANRHFSA-N 1 0 499.702 3.994 50 0 JHAARO CCOc1ccc(-c2c(C)nn3c2ncc(C(=O)NCC[NH+]2CCCC2)c3C)cc1OCC ZINC000021913971 195331623 /nfs/dbraw/zinc/33/16/23/195331623.db2.gz MDNNIGBUGARAGR-UHFFFAOYSA-N 1 0 451.571 3.636 50 0 JHAARO CN1c2cc(C(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc2N2CCCC[C@@H]2C1=O ZINC000021938598 195337724 /nfs/dbraw/zinc/33/77/24/195337724.db2.gz SUSGUQSVCZVPMC-XMMPIXPASA-N 1 0 496.055 3.617 50 0 JHAARO O=S(=O)(c1ccc(OCC[N@H+](C2CC2)[C@H]2CCCc3ccccc32)cc1)N1CCOCC1 ZINC000057992443 195361077 /nfs/dbraw/zinc/36/10/77/195361077.db2.gz XAFJUNARZBJGPD-VWLOTQADSA-N 1 0 456.608 3.628 50 0 JHAARO O=C(NCCCC[NH+]1CCN(Cc2ccccc2)CC1)c1ccccc1I ZINC000057996002 195361613 /nfs/dbraw/zinc/36/16/13/195361613.db2.gz OTXVGUFKBDNUNS-UHFFFAOYSA-N 1 0 477.390 3.619 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C[S@](=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C ZINC000102801051 130310138 /nfs/dbraw/zinc/31/01/38/130310138.db2.gz VBJFEHIABHLBAK-TYHYVREOSA-N 1 0 491.654 3.687 50 0 JHAARO CC(=O)N1CCCSc2ccc(S(=O)(=O)NCC3CC[NH+](CCc4cccs4)CC3)cc21 ZINC000064952328 519532320 /nfs/dbraw/zinc/53/23/20/519532320.db2.gz JTMOLZSXWFVSEN-UHFFFAOYSA-N 1 0 493.720 3.830 50 0 JHAARO CC(C)[N@@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)C[C@@H](O)COCc1ccco1 ZINC000036150923 519653355 /nfs/dbraw/zinc/65/33/55/519653355.db2.gz GVZWTJOMIGTLKF-OAQYLSRUSA-N 1 0 455.555 3.559 50 0 JHAARO CC(C)[NH+]1CCN(C(=O)C2CCN(c3ncccc3-c3nc(-c4cccc(F)c4)no3)CC2)CC1 ZINC000065130714 519678850 /nfs/dbraw/zinc/67/88/50/519678850.db2.gz ABIFFIXFOIKXCD-UHFFFAOYSA-N 1 0 478.572 3.707 50 0 JHAARO CC(C)[NH+]1CCN(C(=O)[C@@H]2CCCN(c3nccn4nc(-c5cccc(Cl)c5)cc34)C2)CC1 ZINC000033266385 519680646 /nfs/dbraw/zinc/68/06/46/519680646.db2.gz LDQHTWGWMIMVDU-HXUWFJFHSA-N 1 0 467.017 3.819 50 0 JHAARO CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCCC[N@H+]2CCC[C@@H](C)C2)CC1 ZINC000021650494 519702009 /nfs/dbraw/zinc/70/20/09/519702009.db2.gz NANRMGFZKOYEKJ-HXUWFJFHSA-N 1 0 480.657 3.594 50 0 JHAARO CC(C)OC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F)CC1CC1 ZINC000036309200 519771598 /nfs/dbraw/zinc/77/15/98/519771598.db2.gz YNLHMMLJEMIRJG-REWPJTCUSA-N 1 0 490.641 3.890 50 0 JHAARO CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033034266 519838750 /nfs/dbraw/zinc/83/87/50/519838750.db2.gz FVMLRZAZUZQURX-UHFFFAOYSA-N 1 0 470.639 3.693 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@H](O)COC(C)C ZINC000036309934 520317230 /nfs/dbraw/zinc/31/72/30/520317230.db2.gz IAPHRFVREFQWFG-UNMCSNQZSA-N 1 0 460.640 3.669 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@H](O)COC(C)C ZINC000036309375 520317940 /nfs/dbraw/zinc/31/79/40/520317940.db2.gz SOIGPWWEAMUFPE-GMAHTHKFSA-N 1 0 474.667 3.978 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](O)COC(C)C ZINC000036309376 520318441 /nfs/dbraw/zinc/31/84/41/520318441.db2.gz SOIGPWWEAMUFPE-GGAORHGYSA-N 1 0 474.667 3.978 50 0 JHAARO CC[NH+](CC)CCn1c2c(c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc1=O)CCC2 ZINC000008601737 520713058 /nfs/dbraw/zinc/71/30/58/520713058.db2.gz WSXVERIVHRTNIF-UHFFFAOYSA-N 1 0 468.545 3.823 50 0 JHAARO CCCCOc1ccc(-c2cc3c4nnc(CCC(=O)N5CC[NH+](C(C)C)CC5)n4ccn3n2)cc1 ZINC000064947051 520850755 /nfs/dbraw/zinc/85/07/55/520850755.db2.gz DITZPZFLKQNKMM-UHFFFAOYSA-N 1 0 489.624 3.708 50 0 JHAARO CCC(=O)Nc1ccc(-c2cc(C(=O)NCCN3CC[NH+](CC)CC3)c3ccccc3n2)cc1 ZINC000033106299 521197568 /nfs/dbraw/zinc/19/75/68/521197568.db2.gz FUYDYCJVTCEJDG-UHFFFAOYSA-N 1 0 459.594 3.618 50 0 JHAARO CCOc1ccccc1C[NH+]1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(CCOC)C2=O)CC1 ZINC000014884678 521480616 /nfs/dbraw/zinc/48/06/16/521480616.db2.gz DWUQZNDLVZVENN-MHZLTWQESA-N 1 0 483.584 3.616 50 0 JHAARO CCOC(=O)c1cnn(-c2ccc(C)cc2)c1CN1CCC([N@@H+]2CCC[C@@H](C(=O)OCC)C2)CC1 ZINC000012245358 521578600 /nfs/dbraw/zinc/57/86/00/521578600.db2.gz QCOCNDIJMYZSOO-OAQYLSRUSA-N 1 0 482.625 3.597 50 0 JHAARO CCOC(=O)c1noc2nc(C)nc(NCCC[NH+]3CCN(c4cc(Cl)ccc4C)CC3)c21 ZINC000035504686 521607527 /nfs/dbraw/zinc/60/75/27/521607527.db2.gz FXWRTSANMHAWQA-UHFFFAOYSA-N 1 0 472.977 3.689 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2cc(-c3ccc(NC(C)=O)cc3)nc3ccc(C)cc32)CC1 ZINC000033106400 521681445 /nfs/dbraw/zinc/68/14/45/521681445.db2.gz RYHHSAJJEQUOMN-UHFFFAOYSA-N 1 0 473.621 3.926 50 0 JHAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C)c(C)c2)CC1 ZINC000023137067 521700411 /nfs/dbraw/zinc/70/04/11/521700411.db2.gz UABJUJVXEQGYAC-UHFFFAOYSA-N 1 0 484.666 3.872 50 0 JHAARO COc1cc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccccc2)cc(OC)c1 ZINC000035372954 522664065 /nfs/dbraw/zinc/66/40/65/522664065.db2.gz JBBQXKYIPODCMN-UHFFFAOYSA-N 1 0 452.580 3.699 50 0 JHAARO C[N@H+](CCNC(=O)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)cc1)Cc1ccccc1 ZINC000035459236 522862109 /nfs/dbraw/zinc/86/21/09/522862109.db2.gz WXFQRBGMRJUAJY-HHHXNRCGSA-N 1 0 496.611 3.700 50 0 JHAARO CCn1c2ccccc2n(Cc2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2)c(=O)c1=O ZINC000033272588 523283159 /nfs/dbraw/zinc/28/31/59/523283159.db2.gz IQKMAKPVYYOICS-UHFFFAOYSA-N 1 0 496.611 3.626 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1cccc(OC)c1)CC2 ZINC000014747236 523289615 /nfs/dbraw/zinc/28/96/15/523289615.db2.gz QKUFQCZXWABKJH-UHFFFAOYSA-N 1 0 481.593 3.539 50 0 JHAARO COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](Cc1ccc(O)cc1)CC2 ZINC000014750496 523801186 /nfs/dbraw/zinc/80/11/86/523801186.db2.gz QKAWLRSMMYGHHL-UHFFFAOYSA-N 1 0 473.573 3.991 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1ccc(C)s1)CC2 ZINC000014740834 523801454 /nfs/dbraw/zinc/80/14/54/523801454.db2.gz PTMWVKKTLJUJLL-UHFFFAOYSA-N 1 0 457.596 3.511 50 0 JHAARO C[N@@H+]1CCCN(C(=O)c2nc3sccn3c2CN2CCC(Cc3ccccc3)CC2)CC1 ZINC000012306198 523808450 /nfs/dbraw/zinc/80/84/50/523808450.db2.gz GMJUQNMCMMQHDG-UHFFFAOYSA-N 1 0 451.640 3.628 50 0 JHAARO COc1ccc(CC(=O)NC[C@H]2CCC3(CC[NH+](Cc4ccccc4C)CC3)O2)cc1OC ZINC000012456916 523902946 /nfs/dbraw/zinc/90/29/46/523902946.db2.gz GLZYSHOMEPIGRL-HSZRJFAPSA-N 1 0 452.595 3.885 50 0 JHAARO COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CC[NH+](Cc2ccc(OC)cc2)CC3)cc1 ZINC000014743623 523944642 /nfs/dbraw/zinc/94/46/42/523944642.db2.gz KVYFBRWAOCGOHJ-UHFFFAOYSA-N 1 0 465.594 3.954 50 0 JHAARO CCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccc(C)c3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033034371 524015481 /nfs/dbraw/zinc/01/54/81/524015481.db2.gz REQLOMZYGDNVKE-UHFFFAOYSA-N 1 0 492.645 3.698 50 0 JHAARO CN(C(=O)C[NH+](C)C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)COc2ccccc2Cl)CC1 ZINC000014995181 524042032 /nfs/dbraw/zinc/04/20/32/524042032.db2.gz IZXJGGPRMHBUOD-QHCPKHFHSA-N 1 0 490.019 3.728 50 0 JHAARO COc1ccc(CNC(=O)c2ccc(-c3ccsc3)nc2N2CC[NH+](C)CC2)cc1OC ZINC000012206545 524065954 /nfs/dbraw/zinc/06/59/54/524065954.db2.gz UOSLDLGHWDBXDS-UHFFFAOYSA-N 1 0 452.580 3.509 50 0 JHAARO Cc1ccc2oc(=O)n(Cc3noc(C(=O)NCC4CC[NH+](Cc5cc(C)ccc5C)CC4)n3)c2c1 ZINC000065111786 524087952 /nfs/dbraw/zinc/08/79/52/524087952.db2.gz PALKLLUVDXWCCW-UHFFFAOYSA-N 1 0 489.576 3.593 50 0 JHAARO C[C@@H](C(=O)N1CCC([NH+]2CCCCC2)CC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000013358485 524100816 /nfs/dbraw/zinc/10/08/16/524100816.db2.gz QVKXIKLJKNIJHH-QGZVFWFLSA-N 1 0 488.119 3.915 50 0 JHAARO COc1ccc(F)c(C[NH+]2CCC([C@@]3(C)NC(=O)N(Cc4cccc(OC)c4OC)C3=O)CC2)c1 ZINC000014887968 524273553 /nfs/dbraw/zinc/27/35/53/524273553.db2.gz VGWNELRKRGLSDL-AREMUKBSSA-N 1 0 485.556 3.574 50 0 JHAARO C[C@H](CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cccc(Br)c1)c1ccccc1 ZINC000035421903 524302287 /nfs/dbraw/zinc/30/22/87/524302287.db2.gz AOOBKFMUFSYAOR-GOSISDBHSA-N 1 0 458.400 3.517 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)NC[C@H](c2cccnc2)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1 ZINC000020485737 524322883 /nfs/dbraw/zinc/32/28/83/524322883.db2.gz DKAGEPOERKPIRD-AREMUKBSSA-N 1 0 478.662 3.844 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3)ccc2N2CC[NH2+]CC2)c(C)c1 ZINC000033033900 524325306 /nfs/dbraw/zinc/32/53/06/524325306.db2.gz YUTFBEOACCNBKH-UHFFFAOYSA-N 1 0 492.645 3.752 50 0 JHAARO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccccc32)c1 ZINC000015972791 524410726 /nfs/dbraw/zinc/41/07/26/524410726.db2.gz MZAONZCUZAGVBI-TUAOVVRQSA-N 1 0 490.563 3.952 50 0 JHAARO COc1ccccc1CCNC(=O)Cc1ccc(N2CCC([NH+]3CCSCC3)CC2)cc1 ZINC000014888672 524413695 /nfs/dbraw/zinc/41/36/95/524413695.db2.gz HOHJMWPAKYTDCK-UHFFFAOYSA-N 1 0 453.652 3.614 50 0 JHAARO COc1ccccc1[C@@H](CNC(=O)c1ccccc1I)[NH+]1CCCC1 ZINC000023692018 524734274 /nfs/dbraw/zinc/73/42/74/524734274.db2.gz AYKJSVJHDAJQOR-GOSISDBHSA-N 1 0 450.320 3.867 50 0 JHAARO Cc1cccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCC[NH+]4CCCCC4)c3)s2)c1 ZINC000033027393 524767225 /nfs/dbraw/zinc/76/72/25/524767225.db2.gz BBYSHGFATCQGFP-UHFFFAOYSA-N 1 0 479.606 3.894 50 0 JHAARO COc1ccc(OC[C@H](O)C[N@H+](Cc2ccc3c(c2)OCO3)Cc2cccc(OC)c2)cc1 ZINC000036098475 524970039 /nfs/dbraw/zinc/97/00/39/524970039.db2.gz RPFLGFFQCPZQDM-OAQYLSRUSA-N 1 0 451.519 3.875 50 0 JHAARO Cc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCC[NH+]4CCCCC4)c3)s2)cc1 ZINC000033027814 525450698 /nfs/dbraw/zinc/45/06/98/525450698.db2.gz FQKRJOWDJHGUIX-UHFFFAOYSA-N 1 0 479.606 3.894 50 0 JHAARO CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1C[C@H](O)C[NH+]1CCCC1 ZINC000012525280 525549724 /nfs/dbraw/zinc/54/97/24/525549724.db2.gz XXRQZRXGTQDFHR-IFMALSPDSA-N 1 0 452.624 3.717 50 0 JHAARO Cc1cc2c(ccnc2N2CCC[C@H](C(=O)NCCN3CCC([NH+]4CCCCC4)CC3)C2)s1 ZINC000033174093 525621024 /nfs/dbraw/zinc/62/10/24/525621024.db2.gz JBIWVDJSBBCJES-NRFANRHFSA-N 1 0 469.699 3.888 50 0 JHAARO COc1cccc(C[N@H+](C[C@@H](O)COC(C)(C)C)C[C@@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000036146516 525920096 /nfs/dbraw/zinc/92/00/96/525920096.db2.gz FFABLSSPUXMNPR-IRLDBZIGSA-N 1 0 470.566 3.595 50 0 JHAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCC[N@H+]1CCCC[C@@H]1C ZINC000020417029 525992093 /nfs/dbraw/zinc/99/20/93/525992093.db2.gz YFQWNBCNECANOU-FQEVSTJZSA-N 1 0 463.626 3.965 50 0 JHAARO Cc1ccc(C(=O)N(C)CCc2noc(-c3ccc(C(=O)NCC[C@H](C)[NH+]4CCCC4)cc3)n2)cc1 ZINC000033273554 526058302 /nfs/dbraw/zinc/05/83/02/526058302.db2.gz FWDZNJLNZPSVQJ-NRFANRHFSA-N 1 0 489.620 3.964 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000033131366 526248258 /nfs/dbraw/zinc/24/82/58/526248258.db2.gz UROBYJYRGDRKOT-SFHVURJKSA-N 1 0 456.052 3.899 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)c3ccccc3F)no2)cc1 ZINC000033273574 526249855 /nfs/dbraw/zinc/24/98/55/526249855.db2.gz PPWYFMOZFZRNKM-IBGZPJMESA-N 1 0 493.583 3.795 50 0 JHAARO O=C(C1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1)N1CCC([NH+]2CCCCC2)CC1 ZINC000021883464 526306691 /nfs/dbraw/zinc/30/66/91/526306691.db2.gz MNHYVDZPXUBHFW-UHFFFAOYSA-N 1 0 451.590 3.976 50 0 JHAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)c1ccc2nc(Cc3ccccc3)oc2c1 ZINC000064967994 526314270 /nfs/dbraw/zinc/31/42/70/526314270.db2.gz GSJZYDDPDXBZAZ-UHFFFAOYSA-N 1 0 454.574 3.966 50 0 JHAARO O=C([C@@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1)N1CCC([NH+]2CCCCC2)CC1 ZINC000035455103 526471031 /nfs/dbraw/zinc/47/10/31/526471031.db2.gz LTSBHTBBNJRBDT-OAQYLSRUSA-N 1 0 451.590 3.976 50 0 JHAARO Cc1n[nH]c(C)c1CC[NH2+]C1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 ZINC000012246649 526493784 /nfs/dbraw/zinc/49/37/84/526493784.db2.gz YTVUUTBAXUJLGM-UHFFFAOYSA-N 1 0 453.612 3.628 50 0 JHAARO 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O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O ZINC000014878629 527530711 /nfs/dbraw/zinc/53/07/11/527530711.db2.gz RBFMKGNSBPLXDH-UHFFFAOYSA-N 1 0 490.648 3.984 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000033088510 527533097 /nfs/dbraw/zinc/53/30/97/527533097.db2.gz FCDKCYIEONZWIR-UHFFFAOYSA-N 1 0 470.455 3.798 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000002212698 554096120 /nfs/dbraw/zinc/09/61/20/554096120.db2.gz YWNYZYIBJDIZLN-KYALDGGBSA-N 1 0 451.526 3.888 50 0 JHAARO CCCCCn1c(=O)[nH]c2cc(C(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)ccc2c1=O ZINC000004791757 554479781 /nfs/dbraw/zinc/47/97/81/554479781.db2.gz ANCYBMAGAVDXKJ-UHFFFAOYSA-N 1 0 476.621 3.565 50 0 JHAARO CC(C)[N@H+](CCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)Cc1ccccc1 ZINC000008813555 554695949 /nfs/dbraw/zinc/69/59/49/554695949.db2.gz NSKAQMOXMKHXBX-UHFFFAOYSA-N 1 0 471.667 3.798 50 0 JHAARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)C1 ZINC000008933089 554826654 /nfs/dbraw/zinc/82/66/54/554826654.db2.gz LIAQTOVKCZUDJL-VXKWHMMOSA-N 1 0 485.632 3.884 50 0 JHAARO CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC[NH+]1CCN(c2ccccc2OC)CC1 ZINC000009111143 554898586 /nfs/dbraw/zinc/89/85/86/554898586.db2.gz WGYQDHJOUFKECJ-UHFFFAOYSA-N 1 0 450.539 3.504 50 0 JHAARO Cc1ccc(-c2cn3nc(N4CCC(C(=O)NCCC[NH+]5CCCCC5)CC4)sc3n2)cc1 ZINC000009117319 554906367 /nfs/dbraw/zinc/90/63/67/554906367.db2.gz PUXNNWZMFCEOSA-UHFFFAOYSA-N 1 0 466.655 3.975 50 0 JHAARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)CN2c3cc(Cl)ccc3Oc3ncccc3C2=O)C1 ZINC000009151502 554938958 /nfs/dbraw/zinc/93/89/58/554938958.db2.gz LWZLKMKMIQPJML-IRXDYDNUSA-N 1 0 456.974 3.972 50 0 JHAARO COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCC[N@H+](Cc1ccco1)C1CCCC1 ZINC000009268890 555044257 /nfs/dbraw/zinc/04/42/57/555044257.db2.gz NSJDFOCVBPRUEB-UHFFFAOYSA-N 1 0 459.568 3.975 50 0 JHAARO COc1ccc([C@@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)[NH+]2CCCCC2)cc1 ZINC000009315777 555091171 /nfs/dbraw/zinc/09/11/71/555091171.db2.gz NISSLYMUYLBBQA-LOSJGSFVSA-N 1 0 475.589 3.973 50 0 JHAARO O=C(COCc1cc(-c2ccc(F)cc2)on1)NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000009436357 555207822 /nfs/dbraw/zinc/20/78/22/555207822.db2.gz RHUZTFIZPAQHJZ-UHFFFAOYSA-N 1 0 486.975 3.979 50 0 JHAARO CC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000009444479 555217645 /nfs/dbraw/zinc/21/76/45/555217645.db2.gz JPFJSTXWMGWQEQ-QHCPKHFHSA-N 1 0 486.568 3.790 50 0 JHAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000009469870 555253173 /nfs/dbraw/zinc/25/31/73/555253173.db2.gz KZNVDACTUFURAB-UHFFFAOYSA-N 1 0 494.617 3.524 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 ZINC000009490895 555267056 /nfs/dbraw/zinc/26/70/56/555267056.db2.gz QZUFFUQFWSZXRU-OAQYLSRUSA-N 1 0 483.556 3.525 50 0 JHAARO CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009528443 555322559 /nfs/dbraw/zinc/32/25/59/555322559.db2.gz RGVDQXODLIXHNL-NRFANRHFSA-N 1 0 484.087 3.733 50 0 JHAARO CCOc1ccc(-n2nc(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c3ccccc3c2=O)cc1 ZINC000009543666 555335005 /nfs/dbraw/zinc/33/50/05/555335005.db2.gz NOTNKFVAJMPFSG-BGYRXZFFSA-N 1 0 462.594 3.882 50 0 JHAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000009640400 555350320 /nfs/dbraw/zinc/35/03/20/555350320.db2.gz QXBQKFGRKJGSHJ-UHFFFAOYSA-N 1 0 463.603 3.691 50 0 JHAARO O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009666757 555379945 /nfs/dbraw/zinc/37/99/45/555379945.db2.gz NFFQGOHMSIJCEC-UHFFFAOYSA-N 1 0 490.069 3.838 50 0 JHAARO CC[N@H+](CCCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1)Cc1ccccc1 ZINC000009676812 555401344 /nfs/dbraw/zinc/40/13/44/555401344.db2.gz CEYHXFUXACKWNJ-UHFFFAOYSA-N 1 0 455.624 3.566 50 0 JHAARO COc1ccc(-n2nc(C(=O)N3CC[NH+](C4CCCCC4)CC3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000009681874 555409950 /nfs/dbraw/zinc/40/99/50/555409950.db2.gz KYDRSGDICRAVCP-UHFFFAOYSA-N 1 0 499.615 3.977 50 0 JHAARO Cc1cccc2sc(N(CCC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc21 ZINC000009707952 555432062 /nfs/dbraw/zinc/43/20/62/555432062.db2.gz QHRNTZSPVKFYDK-UHFFFAOYSA-N 1 0 463.600 3.893 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000009716242 555449071 /nfs/dbraw/zinc/44/90/71/555449071.db2.gz AVBHJHOLADYZAF-UHFFFAOYSA-N 1 0 492.645 3.658 50 0 JHAARO COc1cc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C2CC[NH2+]CC2)cc(OC)c1OC ZINC000009728057 555462306 /nfs/dbraw/zinc/46/23/06/555462306.db2.gz BYXRLXNZGHPRNV-UHFFFAOYSA-N 1 0 454.502 3.757 50 0 JHAARO COc1ccccc1[C@H](CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)[NH+]1CCCC1 ZINC000009729001 555463559 /nfs/dbraw/zinc/46/35/59/555463559.db2.gz PTJSEMIHKXDNKD-QHCPKHFHSA-N 1 0 485.650 3.745 50 0 JHAARO Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000009730184 555465349 /nfs/dbraw/zinc/46/53/49/555465349.db2.gz UVYNCXPIURWJLV-UHFFFAOYSA-N 1 0 463.607 3.677 50 0 JHAARO C[NH+](C)CCCn1c(=O)nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)c2c1CCCC2 ZINC000009747855 555479736 /nfs/dbraw/zinc/47/97/36/555479736.db2.gz FQUULGCIGVFEOI-UHFFFAOYSA-N 1 0 468.545 3.823 50 0 JHAARO Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCC[NH+]4CCCCC4)nn3c2C)cc1 ZINC000009841109 555543894 /nfs/dbraw/zinc/54/38/94/555543894.db2.gz ZEIMXTUOHJRXRT-UHFFFAOYSA-N 1 0 466.655 3.725 50 0 JHAARO CC[NH+](CC)C[C@H](C)CNC(=O)CSc1nc2nc(C)c(Cc3ccccc3C)c(C)n2n1 ZINC000009841038 555543915 /nfs/dbraw/zinc/54/39/15/555543915.db2.gz DEEQSAJDJSKRMQ-QGZVFWFLSA-N 1 0 468.671 3.827 50 0 JHAARO Cc1nc(-c2ccccc2)nc2sc(C(=O)N3CCOCC3)c(OCC[NH+]3CCCC3)c21 ZINC000013693606 555588592 /nfs/dbraw/zinc/58/85/92/555588592.db2.gz DNRFQCJUTUOVLB-UHFFFAOYSA-N 1 0 452.580 3.614 50 0 JHAARO CC[NH+](CC)C[C@@H](CN1CCCC1=O)Sc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000013810464 555625890 /nfs/dbraw/zinc/62/58/90/555625890.db2.gz CKRZRXXPADPFOR-FQEVSTJZSA-N 1 0 450.608 3.811 50 0 JHAARO CC(C)[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000013815609 555629388 /nfs/dbraw/zinc/62/93/88/555629388.db2.gz DTMMRGKUCSLGOK-KEXUJGGDSA-N 1 0 458.345 3.570 50 0 JHAARO COc1ccc(CCN(C)C(=O)C2CC[NH+](Cc3ccc(OC)c(OC)c3)CC2)cc1OC ZINC000013940459 555651217 /nfs/dbraw/zinc/65/12/17/555651217.db2.gz XSZUWCWMXLLFLS-UHFFFAOYSA-N 1 0 456.583 3.634 50 0 JHAARO Nc1nonc1C(=O)NCC[NH2+]Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000013942031 555653035 /nfs/dbraw/zinc/65/30/35/555653035.db2.gz NDYASNPZEBTAJD-UHFFFAOYSA-N 1 0 451.914 3.557 50 0 JHAARO O=S(=O)(c1cccc(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)c1)N1CCOCC1 ZINC000014129156 555698572 /nfs/dbraw/zinc/69/85/72/555698572.db2.gz IYEIVXQMTGKMSF-IBGZPJMESA-N 1 0 457.621 3.697 50 0 JHAARO C[C@H]([NH2+]CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)c1ccc(S(C)(=O)=O)cc1 ZINC000014183665 555725074 /nfs/dbraw/zinc/72/50/74/555725074.db2.gz OGLKKOORJUTMCZ-FDDCHVKYSA-N 1 0 450.560 3.908 50 0 JHAARO O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000014229090 555736432 /nfs/dbraw/zinc/73/64/32/555736432.db2.gz JFSDSGCLYWGHNH-UHFFFAOYSA-N 1 0 465.619 3.811 50 0 JHAARO Cc1oc(-c2ccccc2C)nc1CS(=O)(=O)CC(=O)NCCC[NH+](CC(C)C)CC(C)C ZINC000020242084 555738257 /nfs/dbraw/zinc/73/82/57/555738257.db2.gz VRKZGPGPUTVERI-UHFFFAOYSA-N 1 0 477.671 3.994 50 0 JHAARO C[NH+](C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CCCCCC1 ZINC000014249984 555752705 /nfs/dbraw/zinc/75/27/05/555752705.db2.gz QQSKCYAVPUZKTN-UHFFFAOYSA-N 1 0 475.699 3.737 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@@H+]2CCC[C@@H](C)C2)[C@H]1c1cccs1 ZINC000020508229 555792117 /nfs/dbraw/zinc/79/21/17/555792117.db2.gz UMYKXZQDBKPUNF-VEXUSMLFSA-N 1 0 469.651 3.913 50 0 JHAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000020572281 555823861 /nfs/dbraw/zinc/82/38/61/555823861.db2.gz BALSSSKUZWURQG-DFIMXKNXSA-N 1 0 498.489 3.614 50 0 JHAARO C[N@@H+]1CCC[C@@H](CNC(=O)c2cc(NC3CCCCC3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000014535965 555824999 /nfs/dbraw/zinc/82/49/99/555824999.db2.gz MKZFLBGCZTYDIB-SFHVURJKSA-N 1 0 464.676 3.580 50 0 JHAARO CC[N@@H+]1CCC[C@@H](CN(C)C(=O)c2cc(NC(=O)COC)cc3ncn(CCc4ccccc4)c32)C1 ZINC000011790514 555826252 /nfs/dbraw/zinc/82/62/52/555826252.db2.gz QDWBIWAGSGGHMP-QFIPXVFZSA-N 1 0 491.636 3.668 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1cccc(F)c1F)CC2 ZINC000014540968 555831490 /nfs/dbraw/zinc/83/14/90/555831490.db2.gz JCRFCWPXXBVAIL-UHFFFAOYSA-N 1 0 487.547 3.809 50 0 JHAARO COc1ccc(CN2C(=O)N(C)C3(CC[NH+](C[C@H](C)Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000014541315 555831591 /nfs/dbraw/zinc/83/15/91/555831591.db2.gz VQZVCFQCPJGNEQ-LJQANCHMSA-N 1 0 479.577 3.531 50 0 JHAARO CCOC(=O)N1CCC([NH+]2CCC3(C[C@@H]3C(=O)NCC3(c4ccccc4)CCOCC3)CC2)CC1 ZINC000011872727 555847956 /nfs/dbraw/zinc/84/79/56/555847956.db2.gz ISGWUWQJDYZEBL-XMMPIXPASA-N 1 0 483.653 3.574 50 0 JHAARO CCC(CC)C[NH+]1CCN(c2cccc3c2C(=O)N(C[C@@H]2COc4ccccc4O2)C3=O)CC1 ZINC000015003126 555848249 /nfs/dbraw/zinc/84/82/49/555848249.db2.gz STNUVXSDWRYRNV-HXUWFJFHSA-N 1 0 463.578 3.681 50 0 JHAARO COc1cccc(-n2c(CNC(=O)c3c(C)onc3-c3ccccc3)nnc2SCC[NH+](C)C)c1 ZINC000015072001 555870840 /nfs/dbraw/zinc/87/08/40/555870840.db2.gz PSRVGXFJJHJHTL-UHFFFAOYSA-N 1 0 492.605 3.823 50 0 JHAARO O=C(c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1)N1CCC([N@@H+]2CCC[C@@H](CO)C2)CC1 ZINC000011973806 555874993 /nfs/dbraw/zinc/87/49/93/555874993.db2.gz UGIIBOOIEJFXNI-GOSISDBHSA-N 1 0 492.649 3.577 50 0 JHAARO CCOc1cc(C[NH+]2CCC([C@@]3(CC)NC(=O)N(CCc4scnc4C)C3=O)CC2)ccc1O ZINC000012042139 555894750 /nfs/dbraw/zinc/89/47/50/555894750.db2.gz WRYAATDNWVQTQX-RUZDIDTESA-N 1 0 486.638 3.711 50 0 JHAARO COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)[NH+]2CCCCC2)cc1 ZINC000015478329 555910711 /nfs/dbraw/zinc/91/07/11/555910711.db2.gz WULLAGNMSHSGFO-QFIPXVFZSA-N 1 0 491.679 3.501 50 0 JHAARO COc1ccc(CC[N@H+](C)CCNC(=O)c2oc3c(ccc(OC)c3OC)c2C)cc1OC ZINC000015636018 555920600 /nfs/dbraw/zinc/92/06/00/555920600.db2.gz YDOLMLMZPWAODL-UHFFFAOYSA-N 1 0 456.539 3.680 50 0 JHAARO C[NH+](C)CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1=O ZINC000012149756 555921911 /nfs/dbraw/zinc/92/19/11/555921911.db2.gz QIPVZXHQPSNUQZ-HHHXNRCGSA-N 1 0 497.039 3.677 50 0 JHAARO COCc1c(C(=O)N2CCC([NH+]3CCCCC3)CC2)cnn1-c1nccc(-c2cccs2)n1 ZINC000012190631 555937792 /nfs/dbraw/zinc/93/77/92/555937792.db2.gz WBUFXPNHNVPQON-UHFFFAOYSA-N 1 0 466.611 3.628 50 0 JHAARO COCc1c(C(=O)N2CCC([NH+]3CCCCC3)CC2)cnn1-c1ncc2c(n1)-c1ccccc1CC2 ZINC000012191403 555938761 /nfs/dbraw/zinc/93/87/61/555938761.db2.gz RYWAKFDQBXHQII-UHFFFAOYSA-N 1 0 486.620 3.665 50 0 JHAARO CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CCN1CC[NH+](CC)CC1 ZINC000022790440 555954787 /nfs/dbraw/zinc/95/47/87/555954787.db2.gz ZNDRUGRGHQLAHU-UHFFFAOYSA-N 1 0 475.611 3.575 50 0 JHAARO C[C@H]1CC(=O)Nc2cc(S(=O)(=O)NCC3CC[NH+](Cc4cccc(F)c4)CC3)ccc2S1 ZINC000015730983 555973569 /nfs/dbraw/zinc/97/35/69/555973569.db2.gz BJYKKJVVVIJERK-INIZCTEOSA-N 1 0 477.627 3.839 50 0 JHAARO COc1ccccc1N1C(=O)C[C@@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000022972097 555994101 /nfs/dbraw/zinc/99/41/01/555994101.db2.gz TXAKWOUDNYNAOK-XMMPIXPASA-N 1 0 455.558 3.734 50 0 JHAARO CC[NH+]1CCN([C@H](c2cccc(F)c2)c2c(O)cc(C)n(Cc3ccc(OC)cc3)c2=O)CC1 ZINC000023086490 556007836 /nfs/dbraw/zinc/00/78/36/556007836.db2.gz IFFPHAMDFDSBMJ-AREMUKBSSA-N 1 0 465.569 3.785 50 0 JHAARO Cc1ccccc1-c1ccc(C[N@H+]2CCc3nnc(CNC(=O)CCc4cccnc4)n3CC2)cc1 ZINC000023129610 556018871 /nfs/dbraw/zinc/01/88/71/556018871.db2.gz SWMLQYHGGIIWCU-UHFFFAOYSA-N 1 0 480.616 3.956 50 0 JHAARO Cc1cccc(C[NH+]2CCN(CN3C(=O)N[C@](Cc4ccccc4)(c4ccccc4)C3=O)CC2)c1 ZINC000023257466 556035867 /nfs/dbraw/zinc/03/58/67/556035867.db2.gz QHIWCRYRNWUWBB-GDLZYMKVSA-N 1 0 468.601 3.760 50 0 JHAARO C[C@]1(CCc2ccccc2)NC(=O)N(CN2CC[NH+](Cc3cccc4ccccc43)CC2)C1=O ZINC000023257709 556036310 /nfs/dbraw/zinc/03/63/10/556036310.db2.gz YXXVMOXGLZPTNT-MUUNZHRXSA-N 1 0 456.590 3.858 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccccc1 ZINC000023546850 556077774 /nfs/dbraw/zinc/07/77/74/556077774.db2.gz BPXUMAZSXYSUPM-JOCHJYFZSA-N 1 0 455.555 3.529 50 0 JHAARO C[C@H]1CCC[C@H](C)[NH+]1CCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 ZINC000015943249 556078581 /nfs/dbraw/zinc/07/85/81/556078581.db2.gz DRQJOBTXKFBZIS-PMACEKPBSA-N 1 0 467.662 3.538 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 ZINC000015957498 556089116 /nfs/dbraw/zinc/08/91/16/556089116.db2.gz JYYVTBRVTVMGPU-IDCDSMMUSA-N 1 0 471.601 3.989 50 0 biogenic JHAARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000015959322 556091011 /nfs/dbraw/zinc/09/10/11/556091011.db2.gz JIKUHQOEAPZIEI-NLJXWPIHSA-N 1 0 496.954 3.989 50 0 biogenic JHAARO O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000023936452 556102641 /nfs/dbraw/zinc/10/26/41/556102641.db2.gz NPFQRBIADCCSCF-UHFFFAOYSA-N 1 0 483.659 3.646 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@H](c3cccs3)[NH+](C)C)cc2)cc1 ZINC000023956241 556104813 /nfs/dbraw/zinc/10/48/13/556104813.db2.gz DSPGEWJLYYWCOQ-JOCHJYFZSA-N 1 0 487.647 3.680 50 0 JHAARO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[NH2+][C@@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016011454 556110220 /nfs/dbraw/zinc/11/02/20/556110220.db2.gz MXKFEDHXEOFVAP-GSRZOBFVSA-N 1 0 472.372 3.878 50 0 JHAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000016020255 556113074 /nfs/dbraw/zinc/11/30/74/556113074.db2.gz JBONLAHGEHZHAV-QUIZSENMSA-N 1 0 486.547 3.603 50 0 JHAARO CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H](Cc3ccccc3)[NH2+][C@@]23C(=O)Nc2ccccc23)cc1 ZINC000016026690 556116404 /nfs/dbraw/zinc/11/64/04/556116404.db2.gz FFOALPJGGMCZEU-ZLIGTFTASA-N 1 0 469.541 3.870 50 0 JHAARO O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCC1)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 ZINC000024836133 556159068 /nfs/dbraw/zinc/15/90/68/556159068.db2.gz BKEUUCQPUHKTQV-VSKRKVRLSA-N 1 0 476.017 3.575 50 0 JHAARO CC(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)[NH+](C)C ZINC000024923996 556163453 /nfs/dbraw/zinc/16/34/53/556163453.db2.gz SDPUMXSUWLIEBZ-IBGZPJMESA-N 1 0 468.417 3.566 50 0 JHAARO O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1)OCc1ccccc1 ZINC000025052482 556175290 /nfs/dbraw/zinc/17/52/90/556175290.db2.gz JNJDQGFTIYNYPM-FTJBHMTQSA-N 1 0 457.574 3.915 50 0 JHAARO CC1CC[NH+](CCCNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1 ZINC000012993364 556185640 /nfs/dbraw/zinc/18/56/40/556185640.db2.gz WEXKRJDXYUARPT-UHFFFAOYSA-N 1 0 476.470 3.632 50 0 JHAARO COc1ccc([C@@H](CNC(=O)CSc2nnnn2C2CCCCC2)[NH+]2CCCCC2)cc1 ZINC000013021895 556211770 /nfs/dbraw/zinc/21/17/70/556211770.db2.gz SZKJLBNEEFYYCL-OAQYLSRUSA-N 1 0 458.632 3.622 50 0 JHAARO CC[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000017167264 556230399 /nfs/dbraw/zinc/23/03/99/556230399.db2.gz HFHGFUWYQQRYPV-LBCJCTBSSA-N 1 0 483.543 3.751 50 0 JHAARO O[C@@H](COCCOc1ccc(Br)cc1)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000026780669 556262174 /nfs/dbraw/zinc/26/21/74/556262174.db2.gz FGWFNIMGNRAOBJ-OAQYLSRUSA-N 1 0 483.834 3.677 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)[NH+](C)C)cc1 ZINC000017913409 556271436 /nfs/dbraw/zinc/27/14/36/556271436.db2.gz UHODCYNSYCUSQB-HSZRJFAPSA-N 1 0 471.554 3.668 50 0 JHAARO COc1ccc(C(=O)N[C@@H](C(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCCC2)C(C)C)cc1 ZINC000013073311 556272712 /nfs/dbraw/zinc/27/27/12/556272712.db2.gz NBYJVXGUHPFYSL-JWQCQUIFSA-N 1 0 467.610 3.802 50 0 JHAARO Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NC[C@H](c2ccco2)[NH+]2CCCCC2)cc1 ZINC000027496799 556280863 /nfs/dbraw/zinc/28/08/63/556280863.db2.gz WOQHDLROTFOYQO-FGZHOGPDSA-N 1 0 461.628 3.624 50 0 JHAARO COc1ccccc1[C@@H](CNC(=O)Cc1csc(NC(=O)c2ccccc2)n1)[NH+]1CCCC1 ZINC000027572573 556298848 /nfs/dbraw/zinc/29/88/48/556298848.db2.gz BLCIXEFMJYDFHC-OAQYLSRUSA-N 1 0 464.591 3.900 50 0 JHAARO Cc1c(Nc2ccc(C[NH2+]C[C@H]3CN(CC(C)C)CCO3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000013113298 556317422 /nfs/dbraw/zinc/31/74/22/556317422.db2.gz CXXLRUMAEPMQLV-VWLOTQADSA-N 1 0 463.626 3.674 50 0 JHAARO COc1ccc([C@@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)[NH+]2CCCCC2)cc1 ZINC000013129778 556354056 /nfs/dbraw/zinc/35/40/56/556354056.db2.gz NISSLYMUYLBBQA-JWQCQUIFSA-N 1 0 475.589 3.973 50 0 JHAARO CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NC[C@H](O)C[NH+](C)C)c2c1C ZINC000031576334 556399430 /nfs/dbraw/zinc/39/94/30/556399430.db2.gz SLFYKMHVSDYSPD-HNNXBMFYSA-N 1 0 460.625 3.803 50 0 JHAARO COCCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2c(OC)ccc3ccccc32)CN1Cc1ccccc1Cl ZINC000032519422 556443894 /nfs/dbraw/zinc/44/38/94/556443894.db2.gz UXLLTMMBYCSQCJ-OFVILXPXSA-N 1 0 482.024 3.997 50 0 JHAARO O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)NCC[N@@H+]1CCc2ccccc2C1 ZINC000032579026 556446273 /nfs/dbraw/zinc/44/62/73/556446273.db2.gz WQGYVLYBOLRZBW-UHFFFAOYSA-N 1 0 454.530 3.957 50 0 JHAARO C[NH+]1CCC2(CC1)C[C@@H](NC(=O)CCC(=O)N1CCC(c3ccccc3)=N1)c1ccccc1O2 ZINC000032676306 556469834 /nfs/dbraw/zinc/46/98/34/556469834.db2.gz YRKUMTWRNNSGJB-HSZRJFAPSA-N 1 0 460.578 3.508 50 0 JHAARO COc1ccc(C(=O)NC[C@H](c2cccc(F)c2)[NH+](C)C)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000032728089 556476817 /nfs/dbraw/zinc/47/68/17/556476817.db2.gz RKCZFFFSJTVFHE-HSZRJFAPSA-N 1 0 499.608 3.688 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)[NH+]2CCCC2)cc1 ZINC000032780980 556493693 /nfs/dbraw/zinc/49/36/93/556493693.db2.gz BMWVQDWBSZGVLR-HSZRJFAPSA-N 1 0 493.633 3.726 50 0 JHAARO CC[NH+]1CCN(Cc2ccccc2CNC(=O)c2cc(-c3ccco3)nc3onc(C)c32)CC1 ZINC000032915644 556539408 /nfs/dbraw/zinc/53/94/08/556539408.db2.gz JLSVVZWBKKCAIE-UHFFFAOYSA-N 1 0 459.550 3.859 50 0 JHAARO Cc1c(C(=O)NCc2ccccc2CN2CC[NH+](C)CC2)cnn1-c1cccc(C(F)(F)F)c1 ZINC000032915609 556539421 /nfs/dbraw/zinc/53/94/21/556539421.db2.gz MQPQZVASHMNNFB-UHFFFAOYSA-N 1 0 471.527 3.877 50 0 JHAARO COc1ccc(-c2nc(CC(=O)Nc3ccccc3N3CC[NH+](C)CC3)cs2)cc1OC ZINC000008711016 569595911 /nfs/dbraw/zinc/59/59/11/569595911.db2.gz MPVIHDCWGWPTQK-UHFFFAOYSA-N 1 0 452.580 3.760 50 0 JHAARO Nc1nonc1C(=O)NCC[NH2+]Cc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000008723273 569599154 /nfs/dbraw/zinc/59/91/54/569599154.db2.gz YJGRQXMCYUDMML-UHFFFAOYSA-N 1 0 451.914 3.557 50 0 JHAARO O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000008724254 569599695 /nfs/dbraw/zinc/59/96/95/569599695.db2.gz NRVDKDMDQAIHIQ-JOCHJYFZSA-N 1 0 473.614 3.529 50 0 JHAARO CCC[NH+]1CCN(CCNC(=O)c2cccc(Nc3ccnc(-c4ccc(C)cc4)n3)c2)CC1 ZINC000033025277 569620650 /nfs/dbraw/zinc/62/06/50/569620650.db2.gz ODFCALQFPHHQJJ-UHFFFAOYSA-N 1 0 458.610 3.953 50 0 JHAARO CCC[NH+]1CCN(C(=O)CN(C)c2nn3c(nc(-c4cccc(F)c4)c3NC(C)(C)C)s2)CC1 ZINC000064704237 569624868 /nfs/dbraw/zinc/62/48/68/569624868.db2.gz CWSJXBGFFGBIPN-UHFFFAOYSA-N 1 0 487.649 3.798 50 0 JHAARO CC[NH+](CC)CCNC(=O)CN(C)c1nn2c(nc(-c3ccccc3)c2NC2CCCC2)s1 ZINC000064704301 569624884 /nfs/dbraw/zinc/62/48/84/569624884.db2.gz COPMGDIMARHTJW-UHFFFAOYSA-N 1 0 469.659 3.707 50 0 JHAARO C[C@@H](CCNC(=O)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1)[NH+]1CCCC1 ZINC000064873494 569641187 /nfs/dbraw/zinc/64/11/87/569641187.db2.gz JNZVNYMGVWNZPS-IBGZPJMESA-N 1 0 464.541 3.555 50 0 JHAARO C[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686435 569645245 /nfs/dbraw/zinc/64/52/45/569645245.db2.gz SULKGYNCNFVKPW-NIYFSFCBSA-N 1 0 479.596 3.689 50 0 JHAARO CC(C)Cc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N3CCCC[C@H]3C)c2)cc1 ZINC000065025268 569650513 /nfs/dbraw/zinc/65/05/13/569650513.db2.gz YRTMFOFZUDXCPR-HXUWFJFHSA-N 1 0 499.681 3.505 50 0 JHAARO CC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(Cl)cc2)cc1 ZINC000065074721 569657311 /nfs/dbraw/zinc/65/73/11/569657311.db2.gz LVOTXDXEBGDEMZ-UHFFFAOYSA-N 1 0 489.085 3.952 50 0 biogenic JHAARO Cc1ccccc1CNC1=[NH+]CCNC12CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)CC2 ZINC000065074720 569657337 /nfs/dbraw/zinc/65/73/37/569657337.db2.gz CHBJSBOGFWGXMU-UHFFFAOYSA-N 1 0 468.667 3.607 50 0 biogenic JHAARO CC[NH+]1CCN(c2c(CN(C(=O)NC(C)(C)C)C3CC3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034835840 569665103 /nfs/dbraw/zinc/66/51/03/569665103.db2.gz DZEJFNLDPADDBO-UHFFFAOYSA-N 1 0 456.610 3.934 50 0 JHAARO C[C@H](NC(=O)c1ccc(Br)s1)C(=O)N[C@H](Cc1ccccc1)C[NH+]1CCCCC1 ZINC000065626736 569676498 /nfs/dbraw/zinc/67/64/98/569676498.db2.gz NHBODSOCYKHPEK-FUHWJXTLSA-N 1 0 478.456 3.842 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1 ZINC000035375619 569684542 /nfs/dbraw/zinc/68/45/42/569684542.db2.gz KNWXXYNKIWCVMG-GBXYDCMPSA-N 1 0 476.536 3.644 50 0 JHAARO O=C(NCCC[NH+]1CCCCC1)[C@@H]1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1 ZINC000035422532 569692707 /nfs/dbraw/zinc/69/27/07/569692707.db2.gz JHNSLSFUOZQDMD-XMMPIXPASA-N 1 0 487.648 3.653 50 0 JHAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)NCCc4c[nH]c5ccc(C)cc45)c(C)c32)CC1 ZINC000035428626 569694704 /nfs/dbraw/zinc/69/47/04/569694704.db2.gz WOQRKOOOMHZQIC-UHFFFAOYSA-N 1 0 462.623 3.904 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC(CC(=O)N4CC[NH+](C5CCCCC5)CC4)CC3)[nH]c2c1 ZINC000035561975 569704622 /nfs/dbraw/zinc/70/46/22/569704622.db2.gz MRYLONXFZTUNEV-UHFFFAOYSA-N 1 0 466.626 3.896 50 0 JHAARO COc1ccc(OC)c(-c2cc(C(=O)NCC[NH+]3CCC(c4cccs4)CC3)n(C)n2)c1 ZINC000077104115 569704993 /nfs/dbraw/zinc/70/49/93/569704993.db2.gz UCKXWCDCXHTAJJ-UHFFFAOYSA-N 1 0 454.596 3.775 50 0 JHAARO Cc1cccc(N2CC[NH+](CCCCNC(=O)[C@H](c3ccccc3)N3CCCCC3=O)CC2)c1 ZINC000084210755 569709008 /nfs/dbraw/zinc/70/90/08/569709008.db2.gz ITNHDHLMIDXOIL-MHZLTWQESA-N 1 0 462.638 3.767 50 0 JHAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NCc1cccnc1)C2 ZINC000035871745 569718924 /nfs/dbraw/zinc/71/89/24/569718924.db2.gz CWDWMDFIPFJFAE-AOYPEHQESA-N 1 0 477.008 3.923 50 0 JHAARO CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H](Cc3ccccc3)[NH2+][C@]23C(=O)Nc2ccccc23)cc1 ZINC000035877481 569719813 /nfs/dbraw/zinc/71/98/13/569719813.db2.gz FFOALPJGGMCZEU-ZKOMGTKCSA-N 1 0 469.541 3.870 50 0 JHAARO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCNc3cc[nH+]cc3)c2)cc1 ZINC000097000357 569743972 /nfs/dbraw/zinc/74/39/72/569743972.db2.gz SAXRNNXEJWGQJE-UHFFFAOYSA-N 1 0 454.552 3.513 50 0 JHAARO CC[NH+](CC)CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000036046858 569755686 /nfs/dbraw/zinc/75/56/86/569755686.db2.gz VIAQCZCJGMLOBE-UHFFFAOYSA-N 1 0 455.374 3.749 50 0 JHAARO CC[NH+]1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4ccc(Cl)cc4Cl)n3)c(C)n2)CC1 ZINC000036235736 569757536 /nfs/dbraw/zinc/75/75/36/569757536.db2.gz XJNFXMDSPYNAKI-UHFFFAOYSA-N 1 0 460.369 3.728 50 0 JHAARO CCOC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2F)CC1 ZINC000036340401 569763698 /nfs/dbraw/zinc/76/36/98/569763698.db2.gz IMIIXWZKSNWEBM-QHCPKHFHSA-N 1 0 464.585 3.701 50 0 JHAARO C[N@H+](CCCNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1)Cc1ccccc1 ZINC000037143264 569781480 /nfs/dbraw/zinc/78/14/80/569781480.db2.gz MLZLJCSHHIPTSP-UHFFFAOYSA-N 1 0 483.659 3.747 50 0 JHAARO COc1ccc(-n2nc3nc(N4CC[NH+](C(C)C)CC4)nc(-c4cccc(F)c4)c3c2N)cc1 ZINC000037361126 569784207 /nfs/dbraw/zinc/78/42/07/569784207.db2.gz NLPDPEPJKJUNGK-UHFFFAOYSA-N 1 0 461.545 3.743 50 0 JHAARO Cn1nc2nc(N3CC[NH+](CCc4ccccc4)CC3)nc(-c3ccc(F)c(Cl)c3)c2c1N ZINC000037376794 569784279 /nfs/dbraw/zinc/78/42/79/569784279.db2.gz MQFGBNXUXHIKNT-UHFFFAOYSA-N 1 0 465.964 3.770 50 0 JHAARO Cn1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2nc1CC[NH+]1CCN(c2ccccc2)CC1 ZINC000038701897 569806197 /nfs/dbraw/zinc/80/61/97/569806197.db2.gz RQWODQHSTOYPAH-UHFFFAOYSA-N 1 0 493.608 3.878 50 0 JHAARO Cc1cccc(C[NH+]2CCC(NC(=O)c3cc(S(=O)(=O)NC(C)(C)C)ccc3C)CC2)c1 ZINC000040118868 569816662 /nfs/dbraw/zinc/81/66/62/569816662.db2.gz FKMILNROEFIYSU-UHFFFAOYSA-N 1 0 457.640 3.775 50 0 JHAARO CCC1=C(C(=O)OC)[C@H](c2ccccc2OC)N2C(CC(=O)N(C)C3CC[NH+](C)CC3)=CSC2=N1 ZINC000102936557 569829161 /nfs/dbraw/zinc/82/91/61/569829161.db2.gz SQHKQMMYMNBXOW-DEOSSOPVSA-N 1 0 498.649 3.776 50 0 JHAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC[NH+](C)CC3)N2[C@@H]1c1ccccc1F ZINC000102940838 569829448 /nfs/dbraw/zinc/82/94/48/569829448.db2.gz HIVFVXHGDQUJTA-JOCHJYFZSA-N 1 0 472.586 3.564 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000103530081 569835846 /nfs/dbraw/zinc/83/58/46/569835846.db2.gz JJHRXZGFKLPUEV-FVJVTNMWSA-N 1 0 453.901 3.527 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C[C@H](O)COC(C)C ZINC000105004879 569849911 /nfs/dbraw/zinc/84/99/11/569849911.db2.gz OEXLLJMPYCQSRZ-GBXCKJPGSA-N 1 0 490.666 3.759 50 0 JHAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2cccc(CN3c4ccccc4C(=O)N4CCC[C@H]4C3=O)c2)C1 ZINC000106378381 569854148 /nfs/dbraw/zinc/85/41/48/569854148.db2.gz UZUOPSCSEHJPNP-LVXARBLLSA-N 1 0 488.632 3.690 50 0 JHAARO C[NH+](C)CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(Cl)cc3)C[C@@H]12 ZINC000169677570 569868687 /nfs/dbraw/zinc/86/86/87/569868687.db2.gz FAZYVXFRZAFAGI-UNMCSNQZSA-N 1 0 480.962 3.904 50 0 JHAARO CCCN1C(=O)c2ccccc2[C@H](C(=O)NCC[C@H]2CCC[N@@H+]2C)[C@@H]1c1ccc2c(c1)OCO2 ZINC000169679238 569869677 /nfs/dbraw/zinc/86/96/77/569869677.db2.gz SPEXKTBBZDCMAL-NGXZDTIWSA-N 1 0 463.578 3.707 50 0 JHAARO COCCCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12 ZINC000169681947 569870889 /nfs/dbraw/zinc/87/08/89/569870889.db2.gz SOZJCASWIUHEIB-UPVQGACJSA-N 1 0 491.554 3.600 50 0 JHAARO COCCCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12 ZINC000169681946 569870899 /nfs/dbraw/zinc/87/08/99/569870899.db2.gz SOZJCASWIUHEIB-VWNXMTODSA-N 1 0 491.554 3.600 50 0 JHAARO COC[C@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000245327949 570065488 /nfs/dbraw/zinc/06/54/88/570065488.db2.gz MAMCSUYSOXGHHV-NFBKMPQASA-N 1 0 478.630 3.747 50 0 JHAARO CC(C)[N@H+](CCCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)C1CCCCC1 ZINC000247998964 570072454 /nfs/dbraw/zinc/07/24/54/570072454.db2.gz NDOBEIZYIGFNAP-FCHUYYIVSA-N 1 0 492.711 3.530 50 0 JHAARO COC[C@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000248291705 570077385 /nfs/dbraw/zinc/07/73/85/570077385.db2.gz UFFGGAIKBSWMFD-NFBKMPQASA-N 1 0 478.630 3.747 50 0 JHAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000252517927 570082977 /nfs/dbraw/zinc/08/29/77/570082977.db2.gz VGEHIZAWOWIWDW-KEXUJGGDSA-N 1 0 456.329 3.733 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)[NH+](C)C)cc1OC ZINC000003444743 194326695 /nfs/dbraw/zinc/32/66/95/194326695.db2.gz WXVZZIZPFQIXOO-QHCPKHFHSA-N 1 0 497.617 3.562 50 0 JHAARO O=C(NCCC[NH+]1CCCCCC1)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000003670340 194357856 /nfs/dbraw/zinc/35/78/56/194357856.db2.gz NVDABUACJMGAPX-DEOSSOPVSA-N 1 0 456.974 3.920 50 0 JHAARO CCc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCC[N@H+](C)Cc2ccccc2)cc1 ZINC000003670365 194357907 /nfs/dbraw/zinc/35/79/07/194357907.db2.gz XRCZQIGMPRVZSP-MHZLTWQESA-N 1 0 458.562 3.694 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000004100638 194377683 /nfs/dbraw/zinc/37/76/83/194377683.db2.gz VWDIUYYTYKKCMI-IZZNHLLZSA-N 1 0 479.621 3.779 50 0 JHAARO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000004301572 194387876 /nfs/dbraw/zinc/38/78/76/194387876.db2.gz GQKARFNRWGAMTR-UHFFFAOYSA-N 1 0 470.957 3.767 50 0 JHAARO CC(=O)Nc1ccccc1-c1nc2ccc(C(=O)NCC[NH+](CC(C)C)CC(C)C)cc2[nH]c1=O ZINC000009833444 194983336 /nfs/dbraw/zinc/98/33/36/194983336.db2.gz GLCYOXAFNAONDW-UHFFFAOYSA-N 1 0 477.609 3.892 50 0 JHAARO CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(N4CC[NH+](CC)CC4)cc3C)CC2=O)cc1 ZINC000012606704 195051879 /nfs/dbraw/zinc/05/18/79/195051879.db2.gz WLVAGEFGZHIHPD-FQEVSTJZSA-N 1 0 450.583 3.527 50 0 JHAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)c1 ZINC000012678349 195083409 /nfs/dbraw/zinc/08/34/09/195083409.db2.gz XMLPESKJIXXFIR-JOCHJYFZSA-N 1 0 493.629 3.833 50 0 JHAARO CCOc1cc2c(cc1C[NH2+]Cc1ccc(O[C@@H](C)C(=O)N(C)C)c(OCC)c1)O[C@H](C)C2 ZINC000012690756 195088086 /nfs/dbraw/zinc/08/80/86/195088086.db2.gz KAAXIMSLPKXLMR-MSOLQXFVSA-N 1 0 456.583 3.953 50 0 JHAARO CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](Cc2ccccc2)[NH+](C)C)c1 ZINC000012692873 195089082 /nfs/dbraw/zinc/08/90/82/195089082.db2.gz LHJKXSOKMQMHPW-HSZRJFAPSA-N 1 0 457.640 3.543 50 0 JHAARO Cc1ccc(N2C(=O)N(CC(=O)NC[C@H](c3cccs3)[NH+]3CCC(C)CC3)C(=O)[C@@H]2C)cc1 ZINC000012731326 195098822 /nfs/dbraw/zinc/09/88/22/195098822.db2.gz DQYHYCUYHSFBBS-PZJWPPBQSA-N 1 0 468.623 3.803 50 0 JHAARO Cn1cnnc1Sc1ccc(C[N@@H+]2CCC[C@H](CNC(=O)c3cc4ccccc4[nH]3)C2)o1 ZINC000012745173 195102121 /nfs/dbraw/zinc/10/21/21/195102121.db2.gz KNCZJZYDIZHFPT-MRXNPFEDSA-N 1 0 450.568 3.683 50 0 JHAARO Cn1cnnc1Sc1ccc(C[N@@H+]2CCC[C@@H](CNC(=O)c3cc4ccccc4[nH]3)C2)o1 ZINC000012745166 195102161 /nfs/dbraw/zinc/10/21/61/195102161.db2.gz KNCZJZYDIZHFPT-INIZCTEOSA-N 1 0 450.568 3.683 50 0 JHAARO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3)[NH+](CC)CC)CC2)cc1 ZINC000012751454 195106144 /nfs/dbraw/zinc/10/61/44/195106144.db2.gz FKJBZKCEWVKBSI-VWLOTQADSA-N 1 0 487.666 3.685 50 0 JHAARO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(-n2nnc(-c3ccc(OC)c(OC)c3)n2)n1 ZINC000012755128 195108076 /nfs/dbraw/zinc/10/80/76/195108076.db2.gz GMMOJBFWFJCKBB-UHFFFAOYSA-N 1 0 453.572 3.810 50 0 JHAARO CC[NH+](CC)Cc1ccccc1CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 ZINC000012759237 195109919 /nfs/dbraw/zinc/10/99/19/195109919.db2.gz GFLURXNTLRWANY-UHFFFAOYSA-N 1 0 489.546 3.518 50 0 JHAARO COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)[NH+]2CCCC2)c1 ZINC000012788199 195129711 /nfs/dbraw/zinc/12/97/11/195129711.db2.gz KRIZYHWIGBNUAB-SANMLTNESA-N 1 0 499.677 3.666 50 0 JHAARO CC[NH+](CC)CCCN1CC(=O)N2C[C@@H](c3ccccc3OC)c3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000012876581 195166372 /nfs/dbraw/zinc/16/63/72/195166372.db2.gz XNJQFUPTTZKNPO-ZTOMLWHTSA-N 1 0 488.632 3.940 50 0 biogenic JHAARO O=C1Nc2ccccc2[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000020611120 195184868 /nfs/dbraw/zinc/18/48/68/195184868.db2.gz QFXWXDZTHUYYEM-QUIZSENMSA-N 1 0 496.954 3.989 50 0 biogenic JHAARO CC[NH+]1CCN(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(Cl)c2)S3)CC1 ZINC000020734928 195212105 /nfs/dbraw/zinc/21/21/05/195212105.db2.gz DCJDPBDXDWEXGW-PXLXIMEGSA-N 1 0 471.026 3.793 50 0 JHAARO O=C(CCCc1cn(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)c2ccccc12)N1CCCC1 ZINC000020759983 195217183 /nfs/dbraw/zinc/21/71/83/195217183.db2.gz SGHORJXQNMSUIW-JTHBVZDNSA-N 1 0 458.606 3.825 50 0 biogenic JHAARO Cc1cc2n(n1)CCCN2Cc1ccc(C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000020995959 195264467 /nfs/dbraw/zinc/26/44/67/195264467.db2.gz OKAUFRGLXLNDCT-UHFFFAOYSA-N 1 0 490.627 3.683 50 0 JHAARO C[NH+]1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2cccs2)CC1 ZINC000020997959 195264958 /nfs/dbraw/zinc/26/49/58/195264958.db2.gz XIPTVSBGMUOSLF-UHFFFAOYSA-N 1 0 453.583 3.997 50 0 JHAARO O=C(CCCN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000021527797 195306196 /nfs/dbraw/zinc/30/61/96/195306196.db2.gz CBOVWQOKQXATFW-HHHXNRCGSA-N 1 0 484.600 3.893 50 0 JHAARO CC[N@H+](CCCNC(=O)c1cccn1-c1nnc(N2CCCCC2)s1)Cc1ccccc1 ZINC000021535465 195311185 /nfs/dbraw/zinc/31/11/85/195311185.db2.gz FAHLZKNXNPTKTI-UHFFFAOYSA-N 1 0 452.628 3.961 50 0 JHAARO CCOc1ccc(-c2c(C)nn3c2ncc(C(=O)NCC[NH+](CC)CC)c3C)cc1OCC ZINC000021913852 195331456 /nfs/dbraw/zinc/33/14/56/195331456.db2.gz XHUQYTCEUDESGT-UHFFFAOYSA-N 1 0 453.587 3.882 50 0 JHAARO O=S(=O)(c1ccc(OCC[N@H+](C2CC2)[C@@H]2CCCc3ccccc32)cc1)N1CCOCC1 ZINC000057992445 195360989 /nfs/dbraw/zinc/36/09/89/195360989.db2.gz XAFJUNARZBJGPD-RUZDIDTESA-N 1 0 456.608 3.628 50 0 JHAARO O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000058169960 195370615 /nfs/dbraw/zinc/37/06/15/195370615.db2.gz ZYCGVXXBQAWYJQ-UHFFFAOYSA-N 1 0 456.546 3.946 50 0 JHAARO CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccc(C)cc2Cl)CC1 ZINC000058266271 195375636 /nfs/dbraw/zinc/37/56/36/195375636.db2.gz DDUZAMCARNMKPS-NYVOZVTQSA-N 1 0 482.090 3.913 50 0 JHAARO CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000096287317 130030684 /nfs/dbraw/zinc/03/06/84/130030684.db2.gz VHDJCSXHRFTEAG-SANMLTNESA-N 1 0 497.595 3.902 50 0 JHAARO CC(C)Cc1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)cc1 ZINC000014879850 519437699 /nfs/dbraw/zinc/43/76/99/519437699.db2.gz AQVVUFJIQHWQHO-NRFANRHFSA-N 1 0 461.610 3.791 50 0 JHAARO CC(C)CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)c1=O ZINC000012282164 519662392 /nfs/dbraw/zinc/66/23/92/519662392.db2.gz LJLNHSNNUROCQU-QFIPXVFZSA-N 1 0 478.637 3.744 50 0 JHAARO CC(C)CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)c1=O ZINC000012282162 519662684 /nfs/dbraw/zinc/66/26/84/519662684.db2.gz LJLNHSNNUROCQU-JOCHJYFZSA-N 1 0 478.637 3.744 50 0 JHAARO CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCC[N@@H+](C)Cc2ccccc2)CC1 ZINC000033069308 519702084 /nfs/dbraw/zinc/70/20/84/519702084.db2.gz HBFRIWPBPQEINB-UHFFFAOYSA-N 1 0 488.636 3.604 50 0 JHAARO CC(C)CN(CC(C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000033033019 519713327 /nfs/dbraw/zinc/71/33/27/519713327.db2.gz GBEZZRARIBBFKW-UHFFFAOYSA-N 1 0 472.655 3.651 50 0 JHAARO CC(=O)Nc1ccc(C[NH+]2CCC([C@@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)s1 ZINC000014991152 519715525 /nfs/dbraw/zinc/71/55/25/519715525.db2.gz XALGUILMMFUUAX-HSZRJFAPSA-N 1 0 458.559 3.568 50 0 JHAARO CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+]([C@H](C)CCn1cccn1)CC2 ZINC000014733420 519719401 /nfs/dbraw/zinc/71/94/01/519719401.db2.gz ONJFDYCYHHDHHX-OAQYLSRUSA-N 1 0 463.626 3.584 50 0 JHAARO CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+]([C@@H](C)CCn1cccn1)CC2 ZINC000014733419 519719422 /nfs/dbraw/zinc/71/94/22/519719422.db2.gz ONJFDYCYHHDHHX-NRFANRHFSA-N 1 0 463.626 3.584 50 0 JHAARO CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1ccccc1C[NH+](C)C ZINC000022695432 519799528 /nfs/dbraw/zinc/79/95/28/519799528.db2.gz GQTLLHGDDNMTBM-XMMPIXPASA-N 1 0 453.608 3.521 50 0 JHAARO CCCC(=O)OC[C@H](O)C[N@H+](CCc1nc(-c2ccc(Br)cc2)no1)CC(C)C ZINC000036147334 519881195 /nfs/dbraw/zinc/88/11/95/519881195.db2.gz ZIGMDQCPUNKISC-GOSISDBHSA-N 1 0 468.392 3.704 50 0 JHAARO CC[NH+](CC)CCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccc(C)cc3)s2)c1 ZINC000033027789 520684887 /nfs/dbraw/zinc/68/48/87/520684887.db2.gz VKQSBTUVKORLBD-UHFFFAOYSA-N 1 0 467.595 3.749 50 0 JHAARO CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)NCCC[NH+]3CCCC3)c3ccccc3C(=O)N1CC2 ZINC000008661621 520800191 /nfs/dbraw/zinc/80/01/91/520800191.db2.gz LLDZXWVRJIELMX-SVBPBHIXSA-N 1 0 491.632 3.923 50 0 JHAARO CCOC(=O)N1CCC([NH+]2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)CC1 ZINC000014732464 520922958 /nfs/dbraw/zinc/92/29/58/520922958.db2.gz IAJNLEVJGDTEJF-UHFFFAOYSA-N 1 0 496.652 3.530 50 0 JHAARO CCCc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NCc3ccccc3)c2)cc1 ZINC000033121278 521411758 /nfs/dbraw/zinc/41/17/58/521411758.db2.gz FOYWRGAXECLUON-UHFFFAOYSA-N 1 0 492.645 3.780 50 0 JHAARO CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](CCc2ccccc2)CC3)cc1 ZINC000020467801 521497037 /nfs/dbraw/zinc/49/70/37/521497037.db2.gz SQHDFBVUWCISQF-UHFFFAOYSA-N 1 0 492.601 3.691 50 0 JHAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1c[nH]nc1-c1ccc(OC)cc1)CC2 ZINC000014755008 521524119 /nfs/dbraw/zinc/52/41/19/521524119.db2.gz VHKPOAHKLIQVCM-UHFFFAOYSA-N 1 0 499.615 3.871 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C[C@@H](O)COC(C)C ZINC000036309330 521539385 /nfs/dbraw/zinc/53/93/85/521539385.db2.gz QLUWLHXIEHHEKB-IRLDBZIGSA-N 1 0 490.666 3.759 50 0 JHAARO CCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@@H](O)CN1CCOCC1 ZINC000036307231 521678573 /nfs/dbraw/zinc/67/85/73/521678573.db2.gz AMXXCCCEISTLFO-QHCPKHFHSA-N 1 0 482.600 3.924 50 0 JHAARO CCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)C[C@H](O)COc1ccccc1 ZINC000036151001 521679473 /nfs/dbraw/zinc/67/94/73/521679473.db2.gz UEDZODFIHYYNLQ-QFIPXVFZSA-N 1 0 451.567 3.830 50 0 JHAARO CC[C@@H](C(=O)NCCC[NH+]1CCCCCC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971046 521838674 /nfs/dbraw/zinc/83/86/74/521838674.db2.gz YIOMAIVGGHOWJB-QFIPXVFZSA-N 1 0 464.614 3.532 50 0 JHAARO CNC(=O)c1nn(Cc2ccccc2)c2c1C[C@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)CC2 ZINC000014752959 521928638 /nfs/dbraw/zinc/92/86/38/521928638.db2.gz MOZHVDNDUHJLNH-GOSISDBHSA-N 1 0 458.484 3.837 50 0 JHAARO C[N@H+](CCCNC(=O)Cn1c2ccccc2n(Cc2ccc(Cl)cc2)c(=O)c1=O)C1CCCCC1 ZINC000033068605 522760975 /nfs/dbraw/zinc/76/09/75/522760975.db2.gz FRTFMEYSFJTEMO-UHFFFAOYSA-N 1 0 497.039 3.636 50 0 JHAARO CC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309130 522991136 /nfs/dbraw/zinc/99/11/36/522991136.db2.gz XFQRBOPEFVRNJL-OFNKIYASSA-N 1 0 460.640 3.671 50 0 JHAARO CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCCC[NH+]3CCCCCC3)CC2)c2ccccc2O1 ZINC000020489448 523393384 /nfs/dbraw/zinc/39/33/84/523393384.db2.gz ZVAJDEPZVSHUCY-JOCHJYFZSA-N 1 0 456.631 3.878 50 0 JHAARO C[NH+]1CCN(CCNC(=O)c2cccc([C@@H]3CCCN(C(=O)Nc4ccc(Cl)cc4)C3)c2)CC1 ZINC000033035493 523903625 /nfs/dbraw/zinc/90/36/25/523903625.db2.gz BREXYQIKSQXRSR-JOCHJYFZSA-N 1 0 484.044 3.729 50 0 JHAARO CC[C@H](C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000033034031 523998205 /nfs/dbraw/zinc/99/82/05/523998205.db2.gz GYKGGPSKWRAKEV-SFHVURJKSA-N 1 0 472.655 3.723 50 0 JHAARO COc1ccc(CN2C(=O)N(C)C3(CC[NH+](Cc4cccn4-c4ccc(Cl)cn4)CC3)C2=O)cc1 ZINC000014732495 524019724 /nfs/dbraw/zinc/01/97/24/524019724.db2.gz JUJNRFMBOJBQHQ-UHFFFAOYSA-N 1 0 493.995 3.963 50 0 JHAARO C[C@H]1CCC[N@H+](CCCNC(=O)C2CCN(c3ccc4nnc(-c5ccc(Cl)cc5)n4n3)CC2)C1 ZINC000033260175 524087379 /nfs/dbraw/zinc/08/73/79/524087379.db2.gz WKXBVRZZJGMLCC-IBGZPJMESA-N 1 0 496.059 3.899 50 0 JHAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)C1 ZINC000033131373 524222895 /nfs/dbraw/zinc/22/28/95/524222895.db2.gz TZNYXPUXTWWCQR-GOSISDBHSA-N 1 0 456.052 3.757 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCC(C)CC3)ccc2N2CC[NH2+]CC2)cc1C ZINC000033033581 524322694 /nfs/dbraw/zinc/32/26/94/524322694.db2.gz ZPFKNUPBZXIRHG-UHFFFAOYSA-N 1 0 484.666 3.694 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NCc3ccccc3)c2)cc1C ZINC000033121247 524324636 /nfs/dbraw/zinc/32/46/36/524324636.db2.gz DPTVOSYUELLCQM-UHFFFAOYSA-N 1 0 492.645 3.752 50 0 JHAARO C[C@@H](CCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)c3ccc(F)cc3)no2)cc1)[NH+]1CCCC1 ZINC000033273533 524496409 /nfs/dbraw/zinc/49/64/09/524496409.db2.gz NORRYKUBVQYHAI-IBGZPJMESA-N 1 0 493.583 3.795 50 0 JHAARO C[C@H](CNc1cc(C(=O)N2CCC[N@H+](C)CC2)cc(S(=O)(=O)NC(C)(C)C)c1)c1ccccc1 ZINC000014749080 524504903 /nfs/dbraw/zinc/50/49/03/524504903.db2.gz FTYLNCRCWPAIHY-HXUWFJFHSA-N 1 0 486.682 3.757 50 0 JHAARO Cc1ccc(NC(=O)N(C)CCc2noc(-c3ccc(C(=O)NCC[NH+]4CCCC4)cc3)n2)cc1 ZINC000033277984 525110994 /nfs/dbraw/zinc/11/09/94/525110994.db2.gz NRZBVUNJBBTOCA-UHFFFAOYSA-N 1 0 476.581 3.577 50 0 JHAARO Cc1c(C)n(C[C@@H](O)CN2CC[NH+](C[C@H](O)Cn3c(C)c(C)c4ccccc43)CC2)c2ccccc12 ZINC000022454456 525682234 /nfs/dbraw/zinc/68/22/34/525682234.db2.gz KQBYZIKLDOLXQZ-UIOOFZCWSA-N 1 0 488.676 3.869 50 0 JHAARO COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCC[NH+](CC(C)C)CC(C)C)c(C)o2)c1 ZINC000020242010 525725254 /nfs/dbraw/zinc/72/52/54/525725254.db2.gz RCQOVHZKQJGEPV-UHFFFAOYSA-N 1 0 493.670 3.694 50 0 JHAARO CSc1ncc(C(=O)OCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)n1-c1ccc(F)cc1 ZINC000012520682 526219908 /nfs/dbraw/zinc/21/99/08/526219908.db2.gz NHKBILAQRGFRIS-UHFFFAOYSA-N 1 0 482.581 3.671 50 0 JHAARO Cc1ccc2[nH]c(N3CCC[C@@H](C(=O)NCCC[NH+]4CCN(c5ccc(F)cc5)CC4)C3)nc2c1 ZINC000033072142 526252530 /nfs/dbraw/zinc/25/25/30/526252530.db2.gz DEPDPSDPFDQPPW-OAQYLSRUSA-N 1 0 478.616 3.555 50 0 JHAARO O=C(NCC[NH+]1CCCCC1)C1CCN(c2nc(=O)c3scc(-c4ccccc4F)c3[nH]2)CC1 ZINC000049421100 526305312 /nfs/dbraw/zinc/30/53/12/526305312.db2.gz GKODCPRQGJKHFP-UHFFFAOYSA-N 1 0 483.613 3.609 50 0 JHAARO O=C(CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000033254677 526366307 /nfs/dbraw/zinc/36/63/07/526366307.db2.gz NYLDJSHSNYNJKC-UHFFFAOYSA-N 1 0 490.069 3.912 50 0 JHAARO O=C(CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)NCCC[NH+]1CCCCCC1 ZINC000065062030 526367692 /nfs/dbraw/zinc/36/76/92/526367692.db2.gz ILLNVMBKBPYLGF-UHFFFAOYSA-N 1 0 462.081 3.575 50 0 JHAARO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](C/C=C/c4ccco4)CC3)ccc2o1 ZINC000012338066 526600139 /nfs/dbraw/zinc/60/01/39/526600139.db2.gz CBYOUHOZYQFMAU-IAMMWUAXSA-N 1 0 450.535 3.931 50 0 JHAARO Cc1nn(-c2ccc(-c3ccc(C)c(C)c3)nn2)c(C)c1S(=O)(=O)NCC[N@H+]1CCCC[C@@H]1C ZINC000033308203 527519223 /nfs/dbraw/zinc/51/92/23/527519223.db2.gz JZDMURFKUBHGCC-IBGZPJMESA-N 1 0 482.654 3.716 50 0 JHAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H]([NH2+]C1CCN(Cc3ccccc3)CC1)C2 ZINC000014751701 527542980 /nfs/dbraw/zinc/54/29/80/527542980.db2.gz QROIQXWFJDKDTQ-AREMUKBSSA-N 1 0 483.660 3.730 50 0 JHAARO Cn1nc(C(=O)NCCCN2CC[NH+](Cc3ccccc3)CC2)c2c1-c1ccccc1SC2 ZINC000020485175 527544018 /nfs/dbraw/zinc/54/40/18/527544018.db2.gz NAZRHJMQRWQGDV-UHFFFAOYSA-N 1 0 461.635 3.631 50 0 JHAARO O[C@@H](COCc1ccco1)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000036146987 527657509 /nfs/dbraw/zinc/65/75/09/527657509.db2.gz HSBOTZBDTAASGI-GGAORHGYSA-N 1 0 482.508 3.720 50 0 JHAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)C1CCN(c2ccc(N3CCCC3)nn2)CC1 ZINC000033256142 527659965 /nfs/dbraw/zinc/65/99/65/527659965.db2.gz JHYIGXUNFQWIEE-UHFFFAOYSA-N 1 0 490.696 3.754 50 0 JHAARO O[C@@H](COc1ccc(Br)cc1Br)C[NH+]1CCN(c2ccccc2)CC1 ZINC000012420365 527660113 /nfs/dbraw/zinc/66/01/13/527660113.db2.gz IIDVNTWRZLFZCB-QGZVFWFLSA-N 1 0 470.205 3.774 50 0 JHAARO COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000002890309 554408708 /nfs/dbraw/zinc/40/87/08/554408708.db2.gz SPXMIDWMLXRFSI-HXUWFJFHSA-N 1 0 454.910 3.730 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccccc1F ZINC000004799147 554481142 /nfs/dbraw/zinc/48/11/42/554481142.db2.gz LVBLYCDUJKLATR-BJKOFHAPSA-N 1 0 471.573 3.602 50 0 JHAARO CCOc1cc(C[NH2+]C(C)C)cc(I)c1OCC(=O)NCCc1ccccc1 ZINC000008437916 554588819 /nfs/dbraw/zinc/58/88/19/554588819.db2.gz GBWHYDYSFPBVCD-UHFFFAOYSA-N 1 0 496.389 3.926 50 0 JHAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)[NH2+][C@]23C(=O)Nc2ccc(C)cc23)c1 ZINC000008876820 554772067 /nfs/dbraw/zinc/77/20/67/554772067.db2.gz JVHZBBCMKZLDJA-MBSHLRGSSA-N 1 0 455.580 3.530 50 0 biogenic JHAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)Cn2cc3c(n2)CCCCCC3)CC1 ZINC000008933583 554827776 /nfs/dbraw/zinc/82/77/76/554827776.db2.gz GDVGBTNXBDMWFR-UHFFFAOYSA-N 1 0 458.050 3.832 50 0 JHAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O ZINC000008933559 554827798 /nfs/dbraw/zinc/82/77/98/554827798.db2.gz IATFNDONVHMEDQ-HXUWFJFHSA-N 1 0 477.996 3.653 50 0 JHAARO Cc1c2cnn(CC(=O)NCCC[N@H+]3[C@H](C)CCC[C@@H]3C)c(=O)c2c(C)n1Cc1ccccc1 ZINC000008965395 554839934 /nfs/dbraw/zinc/83/99/34/554839934.db2.gz VUYNJRKHQFWBAI-BGYRXZFFSA-N 1 0 463.626 3.632 50 0 JHAARO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000008997698 554859473 /nfs/dbraw/zinc/85/94/73/554859473.db2.gz ZQXAPOMXJCBLMQ-UHFFFAOYSA-N 1 0 468.529 3.643 50 0 JHAARO Cc1cccc(C[NH+]2CCC(CNS(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(=O)C3CC3)CC2)c1 ZINC000009117069 554905714 /nfs/dbraw/zinc/90/57/14/554905714.db2.gz QCIHYBLGGOHWKT-FQEVSTJZSA-N 1 0 481.662 3.873 50 0 JHAARO COc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CC[NH+](C)CC4)cc3)c(C)c2c1 ZINC000009125186 554917351 /nfs/dbraw/zinc/91/73/51/554917351.db2.gz IYUDVJPNPKVAPG-UHFFFAOYSA-N 1 0 471.579 3.717 50 0 JHAARO O=C(C[NH2+]CCO)N1N=C(c2cccs2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009130469 554930236 /nfs/dbraw/zinc/93/02/36/554930236.db2.gz ZFHATXWMVPANBJ-QHCPKHFHSA-N 1 0 471.586 3.860 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)Cc2c[nH]c3ccccc23)c1 ZINC000009221066 554990150 /nfs/dbraw/zinc/99/01/50/554990150.db2.gz DXFMIMBWZNOFGX-UHFFFAOYSA-N 1 0 497.665 3.522 50 0 JHAARO CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC(C)(C)[NH2+]1 ZINC000009227107 555000044 /nfs/dbraw/zinc/00/00/44/555000044.db2.gz ARFWPFLAAYSBHP-UHFFFAOYSA-N 1 0 457.640 3.666 50 0 JHAARO CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC[NH+]3CCCC3)cnn2-c2ccccc2)CC1 ZINC000009227865 555001119 /nfs/dbraw/zinc/00/11/19/555001119.db2.gz RLUTYOJOGFLDOF-UHFFFAOYSA-N 1 0 467.614 3.812 50 0 JHAARO C[NH+](C)Cc1ccccc1CNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 ZINC000009319844 555094618 /nfs/dbraw/zinc/09/46/18/555094618.db2.gz VRFLKYLKUKQMET-UHFFFAOYSA-N 1 0 495.601 3.640 50 0 JHAARO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(C3CC3)n1C)C(C)(C)[NH2+]C(C)(C)C2 ZINC000009377662 555139216 /nfs/dbraw/zinc/13/92/16/555139216.db2.gz XQTHCZQTMKCMKP-UHFFFAOYSA-N 1 0 477.656 3.821 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)CNC(=O)c3ccc(Oc4ccccc4)cc3)cc2)CC1 ZINC000009379189 555141195 /nfs/dbraw/zinc/14/11/95/555141195.db2.gz MSHWMDILNJHRPW-UHFFFAOYSA-N 1 0 458.562 3.989 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1 ZINC000009432650 555202002 /nfs/dbraw/zinc/20/20/02/555202002.db2.gz ABXMRROWEAHJAX-PKTZIBPZSA-N 1 0 457.640 3.913 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[NH+]2CCCCC2)[C@H]1c1cccs1 ZINC000009432887 555202399 /nfs/dbraw/zinc/20/23/99/555202399.db2.gz IPVAZKHUOHQGAW-DHIUTWEWSA-N 1 0 455.624 3.667 50 0 JHAARO O=C1CCCN1C[C@H](C[NH+]1CCCCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000009438758 555208488 /nfs/dbraw/zinc/20/84/88/555208488.db2.gz UXODTBJUKFXMKN-NRFANRHFSA-N 1 0 462.619 3.955 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2)CC1 ZINC000009637444 555345008 /nfs/dbraw/zinc/34/50/08/555345008.db2.gz MXZGDWWVSOSJGC-UHFFFAOYSA-N 1 0 477.030 3.519 50 0 JHAARO C[NH+](C)C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccc1 ZINC000009548890 555345886 /nfs/dbraw/zinc/34/58/86/555345886.db2.gz ACBACRMWLKSQKF-QHCPKHFHSA-N 1 0 495.601 3.681 50 0 JHAARO C[NH+](C)CCCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nc2ccccc2c1=O ZINC000013147965 555347916 /nfs/dbraw/zinc/34/79/16/555347916.db2.gz FDPWDSLZPZABPH-OAQYLSRUSA-N 1 0 450.608 3.634 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)c1nnc(Cc2ccc(Cl)cc2Cl)o1 ZINC000009561193 555358798 /nfs/dbraw/zinc/35/87/98/555358798.db2.gz BSFDJCIOZJQHGA-UHFFFAOYSA-N 1 0 474.392 3.909 50 0 JHAARO Cc1nc2ccn(Cc3ccco3)c(=O)c2cc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009686124 555414905 /nfs/dbraw/zinc/41/49/05/555414905.db2.gz GKXJVKVZNDYZJV-UHFFFAOYSA-N 1 0 456.546 3.741 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@H](c3ccccc3)[NH+](C)C)cc2)cc1 ZINC000009703963 555429279 /nfs/dbraw/zinc/42/92/79/555429279.db2.gz RPJVCNXBPIBUSD-RUZDIDTESA-N 1 0 481.618 3.618 50 0 JHAARO C[NH+](C)CCCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2c(cccc2Cl)s1 ZINC000009707964 555432149 /nfs/dbraw/zinc/43/21/49/555432149.db2.gz AWDKHMLKBQHIGZ-UHFFFAOYSA-N 1 0 452.001 3.952 50 0 JHAARO COc1ccc([C@H](CNC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)[NH+]2CCCC2)cc1 ZINC000009607786 555434268 /nfs/dbraw/zinc/43/42/68/555434268.db2.gz JLXYUAIXPHXIAT-VWLOTQADSA-N 1 0 468.573 3.706 50 0 JHAARO CCOc1ccc(NC(=O)C[N@H+](C)[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCC1 ZINC000009723763 555455656 /nfs/dbraw/zinc/45/56/56/555455656.db2.gz XBBCRBKCZDDFPS-JOCHJYFZSA-N 1 0 471.623 3.818 50 0 JHAARO COc1ccc([C@@H](CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)[NH+]2CCCC2)cc1 ZINC000009762409 555487458 /nfs/dbraw/zinc/48/74/58/555487458.db2.gz AZVMOZNVBYBTSF-XMMPIXPASA-N 1 0 450.583 3.892 50 0 JHAARO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH2+]CCSc1ncc(C(F)(F)F)cc1Cl ZINC000009812774 555520351 /nfs/dbraw/zinc/52/03/51/555520351.db2.gz HQFMRFXARNNJLZ-CQSZACIVSA-N 1 0 482.981 3.809 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2CCC(C)CC2)[C@H]1c1ccc(F)cc1 ZINC000009835516 555540489 /nfs/dbraw/zinc/54/04/89/555540489.db2.gz BKUJJWSPPLLACU-IZZNHLLZSA-N 1 0 481.612 3.991 50 0 JHAARO CCc1nn(CC(=O)NCCC[NH+]2CCC(Cc3ccccc3)CC2)c(=O)c2cc3sccc3n21 ZINC000009848533 555550855 /nfs/dbraw/zinc/55/08/55/555550855.db2.gz PXXHEECRBYOSPD-UHFFFAOYSA-N 1 0 491.661 3.734 50 0 JHAARO CCOc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3cccc(OC)c3OC)CC2)CC1 ZINC000013940412 555650954 /nfs/dbraw/zinc/65/09/54/555650954.db2.gz GIGZSVUJXZEIPW-UHFFFAOYSA-N 1 0 467.610 3.663 50 0 JHAARO COc1cc2c(cc1OC)[C@H]1[C@@H](C(=O)NCC[N@H+](C)Cc3ccccc3)c3ccccc3C(=O)N1CC2 ZINC000020153473 555672780 /nfs/dbraw/zinc/67/27/80/555672780.db2.gz FTIDJGQAIDBFHZ-NSOVKSMOSA-N 1 0 499.611 3.789 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)N3CCN(Cc4ccccc4)CC3)cc12 ZINC000020153753 555673141 /nfs/dbraw/zinc/67/31/41/555673141.db2.gz PYWWPPWHMXQZSQ-UHFFFAOYSA-N 1 0 474.678 3.810 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3nnc(Cc4ccccc4Cl)o3)C[C@H]2C)c1 ZINC000020177393 555683138 /nfs/dbraw/zinc/68/31/38/555683138.db2.gz CZQOHAMZRVZCJJ-LJQANCHMSA-N 1 0 468.001 3.953 50 0 JHAARO C[NH+]1CCN(CCCNC(=O)CN2C(=O)/C(=C\c3ccccc3Cl)Sc3ccccc32)CC1 ZINC000020181461 555688541 /nfs/dbraw/zinc/68/85/41/555688541.db2.gz ZGDKVOIQNZFBNS-HAVVHWLPSA-N 1 0 485.053 3.574 50 0 JHAARO O=C(C[NH2+]CCO)N1N=C(c2ccccc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000010435176 555709915 /nfs/dbraw/zinc/70/99/15/555709915.db2.gz HBAZMWBNMRWJAA-SANMLTNESA-N 1 0 465.557 3.799 50 0 JHAARO CCOC(=O)C1=C(CN2CCC([NH+]3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214534 555709952 /nfs/dbraw/zinc/70/99/52/555709952.db2.gz DGIPDWQVYZJYKX-RUZDIDTESA-N 1 0 484.641 3.595 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1cccc(F)c1 ZINC000014182110 555724092 /nfs/dbraw/zinc/72/40/92/555724092.db2.gz QXAHRGXNTCFRJC-XMMPIXPASA-N 1 0 467.566 3.610 50 0 JHAARO Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(C[NH+](C)C)cc3)CC2)c1C ZINC000014244315 555745859 /nfs/dbraw/zinc/74/58/59/555745859.db2.gz RSNDXRHMYSOUHQ-UHFFFAOYSA-N 1 0 471.667 3.699 50 0 JHAARO C[NH+](C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccc(F)cc2s1 ZINC000011025596 555754281 /nfs/dbraw/zinc/75/42/81/555754281.db2.gz XHOVDJJKHWMYMK-UHFFFAOYSA-N 1 0 490.626 3.818 50 0 JHAARO CC[NH+](CC)[C@@H](CNC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1 ZINC000011652353 555794256 /nfs/dbraw/zinc/79/42/56/555794256.db2.gz UHNJEKHZRIKANO-AOVJHHBVSA-N 1 0 469.651 3.898 50 0 JHAARO CCCN1C(=O)N(CCC)C(=O)C2(Cc3ccccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C1=O ZINC000020567213 555821099 /nfs/dbraw/zinc/82/10/99/555821099.db2.gz FDZVNLPKYWINNK-XMMPIXPASA-N 1 0 474.605 3.531 50 0 JHAARO C[N@@H+]1CCC[C@H](CNC(=O)c2cc(NC3CCCCC3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000014535966 555824988 /nfs/dbraw/zinc/82/49/88/555824988.db2.gz MKZFLBGCZTYDIB-GOSISDBHSA-N 1 0 464.676 3.580 50 0 JHAARO C[C@@H](NC(=O)C1CCOCC1)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000011815026 555830159 /nfs/dbraw/zinc/83/01/59/555830159.db2.gz JVLBNWZORIYIMS-HXUWFJFHSA-N 1 0 459.594 3.607 50 0 JHAARO COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CC[NH+](Cc3cc(C)ccc3C)CC2)C1=O ZINC000011880604 555848635 /nfs/dbraw/zinc/84/86/35/555848635.db2.gz LOFYXCVNGVGIRF-NDEPHWFRSA-N 1 0 479.621 3.704 50 0 JHAARO CN(C[C@@H]1COCCO1)c1nc(-c2cccs2)ccc1C(=O)N1CCC([NH+]2CCCCC2)CC1 ZINC000011880693 555849011 /nfs/dbraw/zinc/84/90/11/555849011.db2.gz OTZINQXVHWVHGP-OAQYLSRUSA-N 1 0 484.666 3.752 50 0 JHAARO CC(C)Oc1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 ZINC000011881498 555849984 /nfs/dbraw/zinc/84/99/84/555849984.db2.gz IMKWFTSICWHIGR-QGZVFWFLSA-N 1 0 469.536 3.893 50 0 JHAARO Cc1cc(=O)c(C(=O)NCC[C@@H]2CCC[N@H+]2C)c(CCc2ccccc2)n1Cc1ccccn1 ZINC000011910694 555858295 /nfs/dbraw/zinc/85/82/95/555858295.db2.gz DADBHZMEXLJJIC-DEOSSOPVSA-N 1 0 458.606 3.599 50 0 JHAARO COCc1c(C(=O)NCC2([NH+]3CCCCC3)CCCC2)cnn1-c1nccc(-c2ccco2)n1 ZINC000015070760 555870154 /nfs/dbraw/zinc/87/01/54/555870154.db2.gz TURDDVNCMFSBPS-UHFFFAOYSA-N 1 0 464.570 3.597 50 0 JHAARO CC(C)CC[C@@]1(C2CCN(C(=O)c3sccc3Cl)CC2)NC(=O)N(CC[NH+](C)C)C1=O ZINC000011966703 555872198 /nfs/dbraw/zinc/87/21/98/555872198.db2.gz QPZOFEPXKTYOGR-QFIPXVFZSA-N 1 0 469.051 3.542 50 0 JHAARO COc1cc(C[C@H]2CC(C[NH2+]Cc3cccc(C(F)(F)F)c3)=NO2)c(OC)c2c1OCO2 ZINC000015081364 555872891 /nfs/dbraw/zinc/87/28/91/555872891.db2.gz SCRYRIVBFXEFRW-KRWDZBQOSA-N 1 0 452.429 3.929 50 0 JHAARO C[NH+](C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CCCCC1 ZINC000015387614 555901899 /nfs/dbraw/zinc/90/18/99/555901899.db2.gz DMIMWEKXKZYSSZ-UHFFFAOYSA-N 1 0 457.640 3.621 50 0 JHAARO COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN(C(=O)[C@H]3CCC[N@H+](C)C3)C2)n1 ZINC000012190214 555937187 /nfs/dbraw/zinc/93/71/87/555937187.db2.gz KZRMPNOTYNFDKU-RTWAWAEBSA-N 1 0 484.666 3.939 50 0 JHAARO C[C@]1(C(=O)NC2CCCC2)Cn2c3ccccc3nc2C(=O)N1CCC[NH+]1CCCCCC1 ZINC000015678067 555942449 /nfs/dbraw/zinc/94/24/49/555942449.db2.gz ZSUFYOXGEQFMHG-AREMUKBSSA-N 1 0 451.615 3.576 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCC[NH+](C)C)c2nc3ccccc3s2)cc1 ZINC000012342203 555954937 /nfs/dbraw/zinc/95/49/37/555954937.db2.gz VZDWPCMNYQCGPP-UHFFFAOYSA-N 1 0 474.652 3.925 50 0 JHAARO COC(=O)c1ccc(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022916709 555970526 /nfs/dbraw/zinc/97/05/26/555970526.db2.gz PMRYANWRESAJAB-VWLOTQADSA-N 1 0 460.574 3.620 50 0 JHAARO COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCN(CC[NH+]3CCCC3)CC2)c1 ZINC000022917373 555970961 /nfs/dbraw/zinc/97/09/61/555970961.db2.gz KDAQPDGVFFQKHS-UHFFFAOYSA-N 1 0 473.621 3.710 50 0 JHAARO COC(=O)c1sc2nc(CN3CC[NH+]([C@@H]4CCc5ccccc5C4)CC3)ccc2c1NC(C)=O ZINC000022917693 555971369 /nfs/dbraw/zinc/97/13/69/555971369.db2.gz ADDFYNGAOKLFGV-OAQYLSRUSA-N 1 0 478.618 3.716 50 0 JHAARO Cc1ccc(C)c(C[NH+]2CCC(CNS(=O)(=O)c3ccc4c(c3)NC(=O)CCS4)CC2)c1 ZINC000015731059 555973528 /nfs/dbraw/zinc/97/35/28/555973528.db2.gz UAQPVONPNXFJRY-UHFFFAOYSA-N 1 0 473.664 3.928 50 0 JHAARO C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CN2CC[NH+](Cc3cccc4ccccc43)CC2)C1=O ZINC000022921813 555975523 /nfs/dbraw/zinc/97/55/23/555975523.db2.gz QKSSEJYBTKMWEZ-AREMUKBSSA-N 1 0 464.516 3.660 50 0 JHAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000022937720 555990582 /nfs/dbraw/zinc/99/05/82/555990582.db2.gz ZDPITTFEJQJFCA-NDEPHWFRSA-N 1 0 482.628 3.582 50 0 JHAARO Cc1ccc(OCCOC[C@@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C ZINC000023109550 556010307 /nfs/dbraw/zinc/01/03/07/556010307.db2.gz AMFIOKMNDKQDHQ-QFIPXVFZSA-N 1 0 452.517 3.901 50 0 JHAARO Cc1ccccc1-c1ccccc1C(=O)N1CCOc2ccc(CN3CC[NH+](CCO)CC3)cc2C1 ZINC000023362808 556049346 /nfs/dbraw/zinc/04/93/46/556049346.db2.gz UFAQHLHKVXLOIH-UHFFFAOYSA-N 1 0 485.628 3.807 50 0 JHAARO CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000012587881 556084616 /nfs/dbraw/zinc/08/46/16/556084616.db2.gz CRUCMOFVBXQTJB-UPVQGACJSA-N 1 0 469.607 3.689 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 ZINC000015957499 556089123 /nfs/dbraw/zinc/08/91/23/556089123.db2.gz JYYVTBRVTVMGPU-CHCBTGSZSA-N 1 0 471.601 3.989 50 0 biogenic JHAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 ZINC000015957497 556089153 /nfs/dbraw/zinc/08/91/53/556089153.db2.gz JYYVTBRVTVMGPU-MVPDCNEZSA-N 1 0 471.601 3.989 50 0 biogenic JHAARO Cc1ccc2c(c1)[C@@]1([NH2+][C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015967694 556094201 /nfs/dbraw/zinc/09/42/01/556094201.db2.gz OPXHLGNYZGUKKP-ANARSLNQSA-N 1 0 476.536 3.644 50 0 biogenic JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccccc32)cc1 ZINC000015971655 556096705 /nfs/dbraw/zinc/09/67/05/556096705.db2.gz KNWXXYNKIWCVMG-ANARSLNQSA-N 1 0 476.536 3.644 50 0 JHAARO CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)[NH+](C)C)cc1 ZINC000024838781 556159637 /nfs/dbraw/zinc/15/96/37/556159637.db2.gz DRZYMEJVLCKGRA-HSZRJFAPSA-N 1 0 496.048 3.861 50 0 JHAARO COc1ccc([C@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2OC)[NH+]2CCCCC2)cc1 ZINC000012974412 556166087 /nfs/dbraw/zinc/16/60/87/556166087.db2.gz JHURBKLUGOTZCY-ZEQRLZLVSA-N 1 0 499.677 3.899 50 0 JHAARO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCC[N@H+](C)Cc1ccccc1 ZINC000012998793 556191269 /nfs/dbraw/zinc/19/12/69/556191269.db2.gz UQYHJPWBHNMIGG-UHFFFAOYSA-N 1 0 473.639 3.512 50 0 JHAARO Cc1sc2nc(CN3CC[NH+](C[C@H](O)CO[C@H](C)c4ccc(Cl)cc4)CC3)[nH]c(=O)c2c1C ZINC000025229394 556205781 /nfs/dbraw/zinc/20/57/81/556205781.db2.gz HPUSREDQHCVTOK-UZLBHIALSA-N 1 0 491.057 3.511 50 0 JHAARO C[NH+]1CCC2(CC1)C[C@@H](NS(=O)(=O)c1ccc(Br)s1)c1ccccc1O2 ZINC000013112556 556314152 /nfs/dbraw/zinc/31/41/52/556314152.db2.gz GYMOXNGPWHZETH-CQSZACIVSA-N 1 0 457.415 3.777 50 0 JHAARO COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)C[N@@H+]2CCC[C@@H](C(N)=O)C2)cc1 ZINC000013117613 556328250 /nfs/dbraw/zinc/32/82/50/556328250.db2.gz WTEJSSCINYOOLW-ZEQKJWHPSA-N 1 0 470.573 3.723 50 0 JHAARO COc1cc(C(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)cc(OC)c1OC ZINC000013118767 556331389 /nfs/dbraw/zinc/33/13/89/556331389.db2.gz PCBGAJAEBQQUGT-UHFFFAOYSA-N 1 0 450.539 3.573 50 0 JHAARO Cc1ccccc1N1CC[NH+](CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1 ZINC000028879788 556343232 /nfs/dbraw/zinc/34/32/32/556343232.db2.gz JHBLEZOMULKDRT-UHFFFAOYSA-N 1 0 491.057 3.584 50 0 JHAARO O=C(NC[C@H](c1ccccc1Cl)N1CCOCC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000031661938 556401592 /nfs/dbraw/zinc/40/15/92/556401592.db2.gz GQGSWRXSPNVOGK-XMMPIXPASA-N 1 0 457.018 3.677 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000032104057 556417522 /nfs/dbraw/zinc/41/75/22/556417522.db2.gz NQRLWEYQDCLTBI-SFHVURJKSA-N 1 0 456.384 3.583 50 0 JHAARO COc1ccc([C@@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)[NH+]2CCCCC2)cc1 ZINC000032624539 556454566 /nfs/dbraw/zinc/45/45/66/556454566.db2.gz SCKQBTFABFCVQZ-MRXNPFEDSA-N 1 0 456.593 3.738 50 0 JHAARO O=C(c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCC[N@H+](Cc2ccccc2)CC1 ZINC000032869045 556517001 /nfs/dbraw/zinc/51/70/01/556517001.db2.gz LSWJCSHPBBJGJH-UHFFFAOYSA-N 1 0 495.670 3.843 50 0 JHAARO COc1ccc(Br)cc1S(=O)(=O)NC1CC[NH+](CCCc2ccccc2)CC1 ZINC000032916492 556540665 /nfs/dbraw/zinc/54/06/65/556540665.db2.gz XBJFJRJLEDIZLH-UHFFFAOYSA-N 1 0 467.429 3.833 50 0 JHAARO O=C(Nc1cccc(N2CCC([NH2+]Cc3cnn(-c4ccccc4)n3)CC2)c1)c1cccnc1 ZINC000011996376 562958294 /nfs/dbraw/zinc/95/82/94/562958294.db2.gz AMWSJDOLMQWRED-UHFFFAOYSA-N 1 0 453.550 3.673 50 0 JHAARO COc1ccccc1[C@H](CNC(=O)[C@@H](CC(C)C)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)[NH+]1CCCCC1 ZINC000059782645 569607708 /nfs/dbraw/zinc/60/77/08/569607708.db2.gz JPLXCIWZSUYHRD-JSRBNTPPSA-N 1 0 481.637 3.704 50 0 JHAARO Cc1cc(=O)c(C(=O)NCC(C)(C)[N@@H+]2CCC[C@@H](C)C2)nn1-c1ccccc1C(F)(F)F ZINC000059983528 569608222 /nfs/dbraw/zinc/60/82/22/569608222.db2.gz WPEUVYLEFDLGJL-OAHLLOKOSA-N 1 0 450.505 3.800 50 0 JHAARO Cc1ccc(NC(=O)c2nnc(SCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)s2)cc1 ZINC000033011755 569617278 /nfs/dbraw/zinc/61/72/78/569617278.db2.gz QQEADIPLYJJBDV-UHFFFAOYSA-N 1 0 481.647 3.972 50 0 JHAARO C[N@H+](CCCNC(=O)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1)Cc1ccccc1 ZINC000033018527 569618296 /nfs/dbraw/zinc/61/82/96/569618296.db2.gz KYXFPQVSSKIUIK-UHFFFAOYSA-N 1 0 479.584 3.949 50 0 JHAARO CCC[NH+]1CCN(C(=O)CN(C)c2nn3c(nc(-c4ccc(OC)cc4)c3NC(C)(C)C)s2)CC1 ZINC000064703553 569624313 /nfs/dbraw/zinc/62/43/13/569624313.db2.gz SGZLDQFYIUFBJH-UHFFFAOYSA-N 1 0 499.685 3.667 50 0 JHAARO CC[NH+](CC)CCNC(=O)CN(C)c1nn2c(nc(-c3ccc(F)cc3)c2NC(C)(C)C)s1 ZINC000064703862 569624653 /nfs/dbraw/zinc/62/46/53/569624653.db2.gz ZCBHRCGQPHQCCL-UHFFFAOYSA-N 1 0 475.638 3.702 50 0 JHAARO Cc1cc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nc(NC2CCCCC2)[nH+]1 ZINC000064814594 569632253 /nfs/dbraw/zinc/63/22/53/569632253.db2.gz FHWZRMALJTZGSW-UHFFFAOYSA-N 1 0 450.008 3.694 50 0 JHAARO CCn1c2c(C(=O)Nc3ccc(C)cc3C)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835924 569636456 /nfs/dbraw/zinc/63/64/56/569636456.db2.gz YBFDFGMGPFQLJW-UHFFFAOYSA-N 1 0 455.562 3.943 50 0 JHAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2ccc(-n3nc(OCc4cccc(F)c4)ccc3=O)cc2)C1 ZINC000064873466 569641140 /nfs/dbraw/zinc/64/11/40/569641140.db2.gz UMGGAFWBPWCEHT-HXUWFJFHSA-N 1 0 478.568 3.802 50 0 JHAARO CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2)C(=O)NCC[NH+](C)C ZINC000034686392 569645299 /nfs/dbraw/zinc/64/52/99/569645299.db2.gz QFIGXLQCEJWCTF-UIOOFZCWSA-N 1 0 463.622 3.714 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@H]1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1 ZINC000064926410 569646772 /nfs/dbraw/zinc/64/67/72/569646772.db2.gz KFAOZGQNESBFFS-QHCPKHFHSA-N 1 0 475.637 3.509 50 0 JHAARO COc1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)c(N)c2NC(=O)NCC[NH+](C)C)cc1 ZINC000034785992 569659359 /nfs/dbraw/zinc/65/93/59/569659359.db2.gz PNTOTCSUPUPDSN-UHFFFAOYSA-N 1 0 462.476 3.832 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc2n(n1)CCN(Cc1ccc(Cl)cc1)C2=O ZINC000034810890 569661582 /nfs/dbraw/zinc/66/15/82/569661582.db2.gz AGVQTWANVOOFBZ-UHFFFAOYSA-N 1 0 477.996 3.587 50 0 JHAARO Cc1nn(-c2ccccc2)c(N2CC[NH+](C)CC2)c1CN(CC(C)C)S(=O)(=O)c1ccccc1 ZINC000034834841 569664794 /nfs/dbraw/zinc/66/47/94/569664794.db2.gz POFZAKCEPKKKJO-UHFFFAOYSA-N 1 0 481.666 3.779 50 0 JHAARO CC[C@H](C[N@H+](C)Cc1ccccc1)NC(=O)CCCn1c2ccccc2c2cnn(C)c(=O)c21 ZINC000035397033 569687802 /nfs/dbraw/zinc/68/78/02/569687802.db2.gz RVXIOINWRYLWNL-OAQYLSRUSA-N 1 0 459.594 3.695 50 0 JHAARO Cc1ccc(-c2ccc(N3CC[NH+](C4CCCCC4)CC3)nn2)cc1S(=O)(=O)N1CCCC1 ZINC000035512725 569698665 /nfs/dbraw/zinc/69/86/65/569698665.db2.gz ADUMTTAYTIULRH-UHFFFAOYSA-N 1 0 469.655 3.691 50 0 JHAARO O=C(Nc1cnc(N2CC[NH2+]CC2)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1)c1ccccc1 ZINC000035514146 569698736 /nfs/dbraw/zinc/69/87/36/569698736.db2.gz MOACZJGOJVSTPN-UHFFFAOYSA-N 1 0 483.616 3.838 50 0 JHAARO Cc1cccc(N2CC[NH+](CCCCNC(=O)[C@@H](c3ccccc3)N3CCCCC3=O)CC2)c1 ZINC000084210754 569709015 /nfs/dbraw/zinc/70/90/15/569709015.db2.gz ITNHDHLMIDXOIL-HHHXNRCGSA-N 1 0 462.638 3.767 50 0 JHAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)C1CCN(C(=O)/C=C\c2ccccc2)CC1 ZINC000096401221 569740480 /nfs/dbraw/zinc/74/04/80/569740480.db2.gz SGXXHDXCJALMOH-PFONDFGASA-N 1 0 473.621 4.269 50 0 JHAARO COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CN2CC[NH+](Cc4ccccc4)CC2)n3C)cc1 ZINC000096523416 569740822 /nfs/dbraw/zinc/74/08/22/569740822.db2.gz NCFBHNJULZOTPV-UHFFFAOYSA-N 1 0 499.615 3.917 50 0 JHAARO O[C@@H](COCc1ccc2c(c1)OCO2)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000096682220 569742929 /nfs/dbraw/zinc/74/29/29/569742929.db2.gz GQDPBEWQFUINBJ-RUZDIDTESA-N 1 0 460.574 3.700 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)N(CC)C(=O)N[C@H]1c1cccc(C)c1 ZINC000035991448 569744499 /nfs/dbraw/zinc/74/44/99/569744499.db2.gz RTVPLDMIDVDTNO-SANMLTNESA-N 1 0 476.621 3.716 50 0 JHAARO CCCNC(=S)N1CCC2(CC1)N[C@@H]([C@@H](C)CC)C(=O)N2C1CC[NH+](Cc2ccccc2)CC1 ZINC000036028063 569751089 /nfs/dbraw/zinc/75/10/89/569751089.db2.gz LKILRSJWGMPWAS-URXFXBBRSA-N 1 0 485.742 3.574 50 0 JHAARO CCCOc1ccc(N2C(=O)C[C@@H](N3CC[NH+](C45CC6CC(CC(C6)C4)C5)CC3)C2=O)cc1 ZINC000100113162 569753167 /nfs/dbraw/zinc/75/31/67/569753167.db2.gz LJAPULZGGKZNOY-AHRSHGDUSA-N 1 0 451.611 3.694 50 0 JHAARO CC[NH+]1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4cc(Cl)cc(Cl)c4)n3)c(C)n2)CC1 ZINC000036235738 569757619 /nfs/dbraw/zinc/75/76/19/569757619.db2.gz VNALZMBFUSIKPN-UHFFFAOYSA-N 1 0 460.369 3.728 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)[NH+](C)C)cc1 ZINC000036729873 569780559 /nfs/dbraw/zinc/78/05/59/569780559.db2.gz IIEYDYFSKQRVML-JTSKRJEESA-N 1 0 494.057 3.802 50 0 JHAARO COc1ccc(-c2nc(NCC[NH+]3CCCC3)nc3nn(Cc4ccccc4)c(N)c32)cc1OC ZINC000037357612 569783462 /nfs/dbraw/zinc/78/34/62/569783462.db2.gz WVWDLTSMBATSNU-UHFFFAOYSA-N 1 0 473.581 3.649 50 0 JHAARO Cc1cccc(Nc2nc(C(=O)N(CC(=O)NCC[NH+](C)C)Cc3ccccc3)cs2)c1 ZINC000037426434 569789270 /nfs/dbraw/zinc/78/92/70/569789270.db2.gz AIQWGXYMVWZCTH-UHFFFAOYSA-N 1 0 451.596 3.515 50 0 JHAARO CN(C(=O)c1ccccc1N1CCC(NC(=S)Nc2ccc(F)cc2)CC1)C1CC[NH+](C)CC1 ZINC000037526271 569793640 /nfs/dbraw/zinc/79/36/40/569793640.db2.gz LHUFKZGWASMYMH-UHFFFAOYSA-N 1 0 483.657 3.947 50 0 JHAARO O=c1occ(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c([O-])c1C[N@@H+]1CCc2ccccc2C1 ZINC000101374056 569794882 /nfs/dbraw/zinc/79/48/82/569794882.db2.gz MMDKFFURERPZPV-UHFFFAOYSA-N 1 0 465.981 3.879 50 0 JHAARO CCC1=C(C(=O)OC)[C@H](c2ccccc2)N2C(CC(=O)NCC[C@@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102940739 569829428 /nfs/dbraw/zinc/82/94/28/569829428.db2.gz LUAGUDCSDBTRAV-MBSDFSHPSA-N 1 0 468.623 3.815 50 0 JHAARO CC[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000102937544 569829454 /nfs/dbraw/zinc/82/94/54/569829454.db2.gz HFHGFUWYQQRYPV-OAWVOVMNSA-N 1 0 483.543 3.751 50 0 JHAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC[NH+](C)CC3)N2[C@@H]1c1ccccc1Cl ZINC000102940402 569829509 /nfs/dbraw/zinc/82/95/09/569829509.db2.gz GABSBYFYTDVCMN-OAQYLSRUSA-N 1 0 475.014 3.688 50 0 JHAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+](C)C)N2[C@H]1c1ccccc1Cl ZINC000103395129 569834884 /nfs/dbraw/zinc/83/48/84/569834884.db2.gz LFVRANWWTCMGIX-FQEVSTJZSA-N 1 0 463.003 3.546 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000103507578 569835445 /nfs/dbraw/zinc/83/54/45/569835445.db2.gz AYRAODBRFZDFIE-DFIMXKNXSA-N 1 0 451.526 3.685 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1ccc(F)cc1 ZINC000230066286 570044188 /nfs/dbraw/zinc/04/41/88/570044188.db2.gz PROMUXVWVGRHOH-RPBOFIJWSA-N 1 0 469.601 3.991 50 0 JHAARO O=C(CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)NC[C@H]1CCCN(c2ncccn2)C1 ZINC000244774148 570054301 /nfs/dbraw/zinc/05/43/01/570054301.db2.gz POPZLTKPBAXHCT-ATIYNZHBSA-N 1 0 471.605 3.835 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000245228610 570055757 /nfs/dbraw/zinc/05/57/57/570055757.db2.gz XGYLPXHEVUQKNI-SFTDATJTSA-N 1 0 467.662 3.540 50 0 JHAARO CC(C)OC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)CC1CC1 ZINC000245325617 570064339 /nfs/dbraw/zinc/06/43/39/570064339.db2.gz BJPMZBVDTOYAQI-ZJSXRUAMSA-N 1 0 490.641 3.890 50 0 JHAARO O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000247803817 570069514 /nfs/dbraw/zinc/06/95/14/570069514.db2.gz HJRPWMQCDYZUOL-APSVEGKFSA-N 1 0 463.537 3.713 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000249693987 570078817 /nfs/dbraw/zinc/07/88/17/570078817.db2.gz OOGVVLACMFNPTO-XUJKJYMVSA-N 1 0 470.356 3.839 50 0 JHAARO COc1cc2c(cc1OC)CN(Cc1cc(=O)c(O)c(C[N@@H+]3CC[C@@H](c4ccccc4)C3)n1C)CC2 ZINC000253413630 570098380 /nfs/dbraw/zinc/09/83/80/570098380.db2.gz VGOSIXVUZHATTJ-JOCHJYFZSA-N 1 0 489.616 3.656 50 0 biogenic JHAARO O=C(Nc1cccc(N2CCC([NH2+]C[C@H]3CCCN(c4ncccn4)C3)CC2)c1)c1cccnc1 ZINC000299792510 570177191 /nfs/dbraw/zinc/17/71/91/570177191.db2.gz FZHZYZBYLPUKJQ-OAQYLSRUSA-N 1 0 471.609 3.599 50 0 JHAARO COc1cc2cc(C[NH2+]CCn3nc(C)cc3C)c(=O)n(Cc3ccc(C)cc3)c2cc1OC ZINC000299795034 570177199 /nfs/dbraw/zinc/17/71/99/570177199.db2.gz JHVPOCPACUMWNR-UHFFFAOYSA-N 1 0 460.578 3.979 50 0 JHAARO CCOC(=O)c1cc[n+](Cc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1 ZINC000001207021 194070351 /nfs/dbraw/zinc/07/03/51/194070351.db2.gz WWYPXJKPUCFZRP-UHFFFAOYSA-N 1 0 454.428 3.917 50 0 JHAARO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)C[NH2+][C@H](CC)CO)cc21 ZINC000003628260 194343568 /nfs/dbraw/zinc/34/35/68/194343568.db2.gz DOOJBSLMZNNPHE-CTNGQTDRSA-N 1 0 454.567 3.524 50 0 JHAARO O=C(NCCC[NH+]1CCCC1)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003670352 194357973 /nfs/dbraw/zinc/35/79/73/194357973.db2.gz UAIISHULWHRTDN-JOCHJYFZSA-N 1 0 463.365 3.793 50 0 JHAARO COc1cccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCCC[N@H+](C)Cc2ccccc2)c1 ZINC000003670321 194357989 /nfs/dbraw/zinc/35/79/89/194357989.db2.gz ODQPJZSCQCVVOR-MHZLTWQESA-N 1 0 474.561 3.531 50 0 JHAARO CCCn1c2ccccc2c2cnn(CC(=O)NCCC[N@H+](CC)Cc3ccccc3)c(=O)c21 ZINC000009153403 194571111 /nfs/dbraw/zinc/57/11/11/194571111.db2.gz SYYKBNZBQGAXOW-UHFFFAOYSA-N 1 0 459.594 3.790 50 0 JHAARO Cc1ccc(-c2csc3ncn(CC(=O)N[C@@H]4CC[N@H+](Cc5ccccc5)C4)c(=O)c23)cc1 ZINC000009743224 194937147 /nfs/dbraw/zinc/93/71/47/194937147.db2.gz GIEDVRLOZAPHAE-OAQYLSRUSA-N 1 0 458.587 3.824 50 0 JHAARO COc1ccccc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1)c1nccn1C ZINC000012601931 195047158 /nfs/dbraw/zinc/04/71/58/195047158.db2.gz HLCLUTXFNPHIOS-YDIMBITNSA-N 1 0 496.633 3.615 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)[NH+]2CCCC2)cc1 ZINC000012681362 195084446 /nfs/dbraw/zinc/08/44/46/195084446.db2.gz WGEWNKRZACJOQT-QFIPXVFZSA-N 1 0 492.041 3.700 50 0 JHAARO COc1ccc([C@H]2CCCCC[N@@H+]2CC(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 ZINC000012751046 195105867 /nfs/dbraw/zinc/10/58/67/195105867.db2.gz XNOMHQOLECYNMB-AREMUKBSSA-N 1 0 451.611 3.761 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1cccs1 ZINC000012754277 195107785 /nfs/dbraw/zinc/10/77/85/195107785.db2.gz UNDHSEQHYJVHGJ-QGZVFWFLSA-N 1 0 489.585 3.587 50 0 JHAARO COc1ccc(-c2cc3ncn(CC(=O)N[C@@H]4CC[N@H+](Cc5ccccc5)C4)c(=O)c3s2)cc1 ZINC000012766171 195113829 /nfs/dbraw/zinc/11/38/29/195113829.db2.gz VKPQIOBPTDZUHD-HXUWFJFHSA-N 1 0 474.586 3.524 50 0 JHAARO CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000012766945 195114494 /nfs/dbraw/zinc/11/44/94/195114494.db2.gz RTGDAHDELPRASC-HXUWFJFHSA-N 1 0 464.397 3.533 50 0 JHAARO COc1ccc([C@H](CNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)[NH+](C)C)cc1 ZINC000012780576 195124190 /nfs/dbraw/zinc/12/41/90/195124190.db2.gz AEJPVLVRKUQIRO-QFIPXVFZSA-N 1 0 476.602 3.861 50 0 JHAARO Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)N3CCN(C(=O)C[NH+](C)C)CC3)cc12 ZINC000012881708 195168878 /nfs/dbraw/zinc/16/88/78/195168878.db2.gz USLDFMPAVPBLMP-UHFFFAOYSA-N 1 0 494.448 3.607 50 0 JHAARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C=C12 ZINC000020612316 195186064 /nfs/dbraw/zinc/18/60/64/195186064.db2.gz APFKHXCMEWDFGX-SPHNKFIWSA-N 1 0 452.595 3.847 50 0 biogenic JHAARO Cc1coc2cc3oc(=O)c(CC(=O)NCC4([NH+]5CCN(C)CC5)CCCCC4)c(C)c3cc12 ZINC000020624776 195191079 /nfs/dbraw/zinc/19/10/79/195191079.db2.gz VJVBUBJTKSAUFU-UHFFFAOYSA-N 1 0 465.594 3.765 50 0 JHAARO COc1ccc(CN2C[C@H](C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)CC2=O)cc1 ZINC000020724497 195206911 /nfs/dbraw/zinc/20/69/11/195206911.db2.gz ORLSMKQOUXYCIU-RUZDIDTESA-N 1 0 463.622 3.505 50 0 JHAARO COCCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C3 ZINC000020782053 195225032 /nfs/dbraw/zinc/22/50/32/195225032.db2.gz NGDWZVHTSGGSMU-CQSZACIVSA-N 1 0 453.486 3.650 50 0 JHAARO O=C(c1cnn(-c2ccc(F)cc2F)c1C1CC[NH2+]CC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020940982 195255171 /nfs/dbraw/zinc/25/51/71/195255171.db2.gz TZEWNXKKJUXLBX-UHFFFAOYSA-N 1 0 469.511 3.719 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000020933650 195252239 /nfs/dbraw/zinc/25/22/39/195252239.db2.gz MZFNVOCTAFWHQU-UHFFFAOYSA-N 1 0 490.652 3.753 50 0 JHAARO O=C(CN1c2ccccc2Sc2ncccc2C1=O)NCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000021163392 195288442 /nfs/dbraw/zinc/28/84/42/195288442.db2.gz HTOKXPPLOXRCHA-UHFFFAOYSA-N 1 0 487.629 3.522 50 0 JHAARO CCn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CC[NH+](C5CCCCC5)CC4)C3)ccc21 ZINC000021937796 195337539 /nfs/dbraw/zinc/33/75/39/195337539.db2.gz DSYLXTRYOPDMCA-QFIPXVFZSA-N 1 0 486.682 3.539 50 0 JHAARO C[C@@H]([NH2+]CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(S(N)(=O)=O)cc1 ZINC000058159138 195368097 /nfs/dbraw/zinc/36/80/97/195368097.db2.gz KBNZNRQEKBYQJP-OAHLLOKOSA-N 1 0 471.966 3.508 50 0 JHAARO COc1cccc(N2C(=O)C[C@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 ZINC000096316575 130059109 /nfs/dbraw/zinc/05/91/09/130059109.db2.gz UUMOLSFOCTULAF-VWLOTQADSA-N 1 0 455.558 3.734 50 0 JHAARO CC(C)Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)C[C@H](C)c2ccccc2)cc1 ZINC000045944627 519441411 /nfs/dbraw/zinc/44/14/11/519441411.db2.gz WOLIFTPHEMZAKH-QFIPXVFZSA-N 1 0 471.667 3.501 50 0 JHAARO CC(C)CCC[C@H](C)NC(=O)c1c(N)n(CCC[NH+]2CCOCC2)c2nc3ccccc3nc21 ZINC000019892034 519648177 /nfs/dbraw/zinc/64/81/77/519648177.db2.gz DBLJFJNBSWLFGP-IBGZPJMESA-N 1 0 466.630 3.834 50 0 JHAARO CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)NCC[NH+]2CCC(c3ccccc3)CC2)c1=O ZINC000012279858 519662293 /nfs/dbraw/zinc/66/22/93/519662293.db2.gz DMOZTBNQGNLCEC-UHFFFAOYSA-N 1 0 494.680 3.890 50 0 JHAARO CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCCC[N@H+]2CCCC[C@@H]2C)CC1 ZINC000021650482 519702039 /nfs/dbraw/zinc/70/20/39/519702039.db2.gz AWUSTGVAOHLDAT-FQEVSTJZSA-N 1 0 480.657 3.736 50 0 JHAARO CCC[NH+]1CCN(CCCNC(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)CC1 ZINC000020415145 519857587 /nfs/dbraw/zinc/85/75/87/519857587.db2.gz QPJFJDAUJAPVEU-UHFFFAOYSA-N 1 0 498.672 3.734 50 0 JHAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCN(c5cccc(OC)c5)CC4)c(C)c32)CC1 ZINC000033048422 519860819 /nfs/dbraw/zinc/86/08/19/519860819.db2.gz USLWVAXMGHYZJM-UHFFFAOYSA-N 1 0 494.665 3.503 50 0 JHAARO CCN(CC[NH+](CC)CC)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1COC ZINC000012280018 520644765 /nfs/dbraw/zinc/64/47/65/520644765.db2.gz BQUDESPPQUTQTK-UHFFFAOYSA-N 1 0 476.625 3.768 50 0 JHAARO CC[NH+](CC)CCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036256321 520679168 /nfs/dbraw/zinc/67/91/68/520679168.db2.gz YSXJIBMNAZEZPN-JOCHJYFZSA-N 1 0 483.484 3.768 50 0 JHAARO CCOC(=O)[C@@]1(CCOc2ccccc2)CCC[N@H+](Cc2ccc(N3CCNC3=O)cc2)C1 ZINC000014971627 521181089 /nfs/dbraw/zinc/18/10/89/521181089.db2.gz YWUSKYWREOOGCT-AREMUKBSSA-N 1 0 451.567 3.831 50 0 JHAARO CCN(Cc1ccccc1)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000033033652 521368413 /nfs/dbraw/zinc/36/84/13/521368413.db2.gz LYKNKBLTFVBQOH-UHFFFAOYSA-N 1 0 492.645 3.868 50 0 JHAARO CCOC(=O)c1c(C)oc2ncnc(NCCC[NH+]3CCN(c4cc(C)ccc4C)CC3)c21 ZINC000008596561 521402750 /nfs/dbraw/zinc/40/27/50/521402750.db2.gz BBMFPLAVWJYCFO-UHFFFAOYSA-N 1 0 451.571 3.949 50 0 JHAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](C/C=C/c1ccc(OC)cc1)CC2 ZINC000014743008 521524866 /nfs/dbraw/zinc/52/48/66/521524866.db2.gz UFCUJPGQRWYUSY-VOTSOKGWSA-N 1 0 459.590 3.995 50 0 JHAARO CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCCC1)C2 ZINC000014747876 521664571 /nfs/dbraw/zinc/66/45/71/521664571.db2.gz YPYLQIGWPPXUEH-JOCHJYFZSA-N 1 0 450.627 3.724 50 0 JHAARO C[NH+](C)CCN1CCN(C(=O)c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)CC1 ZINC000022810771 521760677 /nfs/dbraw/zinc/76/06/77/521760677.db2.gz RBYLVAWWSPLLPO-UHFFFAOYSA-N 1 0 452.002 3.571 50 0 JHAARO COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CC[N@H+](Cc1ccccc1C)CC2 ZINC000014879434 521781980 /nfs/dbraw/zinc/78/19/80/521781980.db2.gz VZYXCNXQQXGQNG-UHFFFAOYSA-N 1 0 450.510 3.720 50 0 JHAARO CN(C)S(=O)(=O)c1ccc2c(cc(C(=O)NCCC[NH+]3CCCCCC3)n2Cc2ccccc2)c1 ZINC000046031345 521992605 /nfs/dbraw/zinc/99/26/05/521992605.db2.gz HRVOZKDUHCOSJN-UHFFFAOYSA-N 1 0 496.677 3.936 50 0 JHAARO COC[C@@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000036309526 522399044 /nfs/dbraw/zinc/39/90/44/522399044.db2.gz ASSOXEGVBQNBGJ-URXFXBBRSA-N 1 0 474.667 3.917 50 0 JHAARO CC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309129 522806052 /nfs/dbraw/zinc/80/60/52/522806052.db2.gz XFQRBOPEFVRNJL-REWPJTCUSA-N 1 0 460.640 3.671 50 0 JHAARO COCc1c(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cnn1-c1nccc(-c2cccs2)n1 ZINC000014881770 522897767 /nfs/dbraw/zinc/89/77/67/522897767.db2.gz OFHCZTIQDJGQQM-FXAWDEMLSA-N 1 0 466.611 3.532 50 0 JHAARO CC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)CC1CC1 ZINC000036309316 522990774 /nfs/dbraw/zinc/99/07/74/522990774.db2.gz HVTACURRZDTDQP-XXBNENTESA-N 1 0 458.624 3.744 50 0 JHAARO COc1ccc(-c2cnn3c2nc(C)cc3C)cc1S(=O)(=O)N1CCC([NH+]2CCCCC2)CC1 ZINC000033298102 523153455 /nfs/dbraw/zinc/15/34/55/523153455.db2.gz HFCZFXRCOYQYJD-UHFFFAOYSA-N 1 0 483.638 3.661 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+]([C@H]1CCc3ccccc3C1)CC2 ZINC000014752438 523288474 /nfs/dbraw/zinc/28/84/74/523288474.db2.gz XFVMGKJMNJMJGB-VWLOTQADSA-N 1 0 491.632 3.888 50 0 JHAARO COc1ccc(-c2noc(N3CCC[C@H](C(=O)NCCC[N@@H+]4CCc5ccccc5C4)C3)n2)cc1 ZINC000033249502 523299004 /nfs/dbraw/zinc/29/90/04/523299004.db2.gz LCCYQMAMXHVREE-QHCPKHFHSA-N 1 0 475.593 3.526 50 0 JHAARO CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CC(c1ccccc1)c1ccccc1)C2 ZINC000014742494 523611723 /nfs/dbraw/zinc/61/17/23/523611723.db2.gz SJWCKZAVCCYPKE-QHCPKHFHSA-N 1 0 458.606 3.654 50 0 JHAARO CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CC(c1ccccc1)c1ccccc1)C2 ZINC000014742495 523612703 /nfs/dbraw/zinc/61/27/03/523612703.db2.gz SJWCKZAVCCYPKE-HSZRJFAPSA-N 1 0 458.606 3.654 50 0 JHAARO CCn1nc(C)c(C[NH2+]C2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)c1C ZINC000014880037 523645299 /nfs/dbraw/zinc/64/52/99/523645299.db2.gz JMZHAYHNSGLXOU-UHFFFAOYSA-N 1 0 489.620 3.937 50 0 JHAARO COc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccccc2-c2ccco2)CC3)cc1 ZINC000012218710 523703341 /nfs/dbraw/zinc/70/33/41/523703341.db2.gz PYMSFWQYCKECNM-UHFFFAOYSA-N 1 0 471.561 3.578 50 0 JHAARO CC[C@H](C(=O)NCCC[NH+]1CCCCCC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971049 523774153 /nfs/dbraw/zinc/77/41/53/523774153.db2.gz YIOMAIVGGHOWJB-JOCHJYFZSA-N 1 0 464.614 3.532 50 0 JHAARO CCc1cc(N2CC[NH+](CC)CC2)nc(SCc2ccc(C(=O)NCc3ccco3)o2)n1 ZINC000036028460 523795946 /nfs/dbraw/zinc/79/59/46/523795946.db2.gz RJJFINYXWKAVAU-UHFFFAOYSA-N 1 0 455.584 3.589 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1cc3ccccc3o1)CC2 ZINC000014743537 523801352 /nfs/dbraw/zinc/80/13/52/523801352.db2.gz AJWCVBBYSQZWFK-UHFFFAOYSA-N 1 0 477.561 3.887 50 0 JHAARO COCCN1C(=O)N(Cc2ccccc2)C2(CC[NH+](C/C=C/c3ccccc3OC)CC2)C1=O ZINC000014743051 523801780 /nfs/dbraw/zinc/80/17/80/523801780.db2.gz QZOOLYWDBTXDFR-XYOKQWHBSA-N 1 0 463.578 3.654 50 0 JHAARO COc1ccc(CCN(C)C(=O)[C@@H]2CCC[N@H+](Cc3ccc(OC)c(OC)c3)C2)cc1OC ZINC000004102034 523938962 /nfs/dbraw/zinc/93/89/62/523938962.db2.gz XJJDWEDQSMGTCV-OAQYLSRUSA-N 1 0 456.583 3.634 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)[C@H]3CCCN(c4nc5cccnc5s4)C3)CC2)c1 ZINC000033045227 524124899 /nfs/dbraw/zinc/12/48/99/524124899.db2.gz ZWTIOPMGOMECQS-QFIPXVFZSA-N 1 0 492.693 3.853 50 0 JHAARO C[C@@H]1CCC[N@H+](CCCNC(=O)C2CCN(c3ccc4nnc(-c5ccc(Cl)cc5)n4n3)CC2)C1 ZINC000033260174 524224179 /nfs/dbraw/zinc/22/41/79/524224179.db2.gz WKXBVRZZJGMLCC-LJQANCHMSA-N 1 0 496.059 3.899 50 0 JHAARO Cc1ccc(C2(c3noc(CN4CCC(C(N)=O)([NH+]5CCCCC5)CC4)n3)CCCC2)cc1 ZINC000012432176 524228753 /nfs/dbraw/zinc/22/87/53/524228753.db2.gz BJXNPOWUDFVZLJ-UHFFFAOYSA-N 1 0 451.615 3.544 50 0 JHAARO C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022793854 524263405 /nfs/dbraw/zinc/26/34/05/524263405.db2.gz JVSPDWLCETWFHV-IBGZPJMESA-N 1 0 455.562 3.590 50 0 JHAARO COc1ccccc1/C=C/C[N@H+]1CCc2nnc([C@@H](C)NC(=O)CCc3ccccc3)n2CC1 ZINC000012245070 524320465 /nfs/dbraw/zinc/32/04/65/524320465.db2.gz XXEWGWZQXQRBLC-NBILRRPASA-N 1 0 459.594 3.668 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCC[C@H](C)C3)ccc2N2CC[NH2+]CC2)cc1C ZINC000033033596 524322185 /nfs/dbraw/zinc/32/21/85/524322185.db2.gz KEDLIFNUKIJCNQ-SFHVURJKSA-N 1 0 484.666 3.694 50 0 JHAARO Cc1cccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCC[NH+]4CCCCC4)cc3)s2)c1 ZINC000033031805 524768309 /nfs/dbraw/zinc/76/83/09/524768309.db2.gz GDJGGQLQCFAJKS-UHFFFAOYSA-N 1 0 479.606 3.894 50 0 JHAARO COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NC[C@@H]4CCC[N@@H+]5CCCC[C@H]45)c3C)n2)c1 ZINC000014951880 524792831 /nfs/dbraw/zinc/79/28/31/524792831.db2.gz VBCMZSJFIAZTDW-YADARESESA-N 1 0 490.608 3.649 50 0 JHAARO COc1ccc(OC)c(NC(=O)CCC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)c1 ZINC000020136208 524847503 /nfs/dbraw/zinc/84/75/03/524847503.db2.gz ZOYGSWHJVCHBMV-UHFFFAOYSA-N 1 0 491.592 3.670 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)cc2)cc1 ZINC000022517157 525501106 /nfs/dbraw/zinc/50/11/06/525501106.db2.gz KLNPGWYCMTTWFN-RUZDIDTESA-N 1 0 499.608 3.757 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N(CC(C)C)CC(C)C)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033173 525590869 /nfs/dbraw/zinc/59/08/69/525590869.db2.gz LNRPXHXIVLVDBG-UHFFFAOYSA-N 1 0 486.682 3.960 50 0 JHAARO Cc1c(C(=O)Nc2ccc(Br)cc2F)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048320 525653213 /nfs/dbraw/zinc/65/32/13/525653213.db2.gz QVDZDBLLQDJEGA-UHFFFAOYSA-N 1 0 464.364 3.905 50 0 JHAARO COc1cccc(CCc2nc3cccnc3n2C2CCN(C(=O)[C@@H]3CCCC[N@@H+]3C)CC2)c1 ZINC000014882528 525905774 /nfs/dbraw/zinc/90/57/74/525905774.db2.gz MNLVRWBDLWJUIM-DEOSSOPVSA-N 1 0 461.610 3.873 50 0 JHAARO COc1cccc(C[NH2+]Cc2cccn2-c2nnc(N3CCN(c4ccccc4)CC3)s2)c1 ZINC000008597312 526026838 /nfs/dbraw/zinc/02/68/38/526026838.db2.gz BZKSQQXINBVDCB-UHFFFAOYSA-N 1 0 460.607 3.954 50 0 JHAARO C[C@H](C(=O)NCC[NH+](C)C)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 ZINC000033115164 526049728 /nfs/dbraw/zinc/04/97/28/526049728.db2.gz YDEBUNGFOXNJOC-NRFANRHFSA-N 1 0 473.621 3.705 50 0 JHAARO O=C(CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000035459802 526366903 /nfs/dbraw/zinc/36/69/03/526366903.db2.gz OGJKFJIVBAKVAV-UHFFFAOYSA-N 1 0 496.098 3.973 50 0 JHAARO O=C(c1ccc2c(c1)OCO2)N1CCOc2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2C1 ZINC000014975550 526728855 /nfs/dbraw/zinc/72/88/55/526728855.db2.gz QLLVGECGCAUZAZ-UHFFFAOYSA-N 1 0 471.557 3.772 50 0 JHAARO O=C(CNC(=O)c1ccc(-c2noc(C3CCCC3)n2)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000033258433 526853668 /nfs/dbraw/zinc/85/36/68/526853668.db2.gz FXUQYOINCNDSRG-UHFFFAOYSA-N 1 0 465.598 3.601 50 0 JHAARO Cc1onc(-c2ccncc2)c1C(=O)NCCC[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000035478633 526854152 /nfs/dbraw/zinc/85/41/52/526854152.db2.gz SUSFAHDHJIIAQQ-UHFFFAOYSA-N 1 0 453.974 3.949 50 0 JHAARO O=C(COC(=O)c1cc(Br)c[nH]1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000012522582 526912092 /nfs/dbraw/zinc/91/20/92/526912092.db2.gz USMOVRHLKNUIHS-UHFFFAOYSA-N 1 0 497.393 3.895 50 0 JHAARO O=C(Cc1ccccc1)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3ccc4c(c3)CCO4)CC2)[C@H]1O ZINC000014985472 527281969 /nfs/dbraw/zinc/28/19/69/527281969.db2.gz PSYUFKICVAWCPF-WDYNHAJCSA-N 1 0 468.597 3.930 50 0 JHAARO O=c1[nH]c(C[N@@H+](C[C@H](O)COCc2ccco2)C2CCCCC2)nc2sc3c(c21)CCC3 ZINC000036159830 527436054 /nfs/dbraw/zinc/43/60/54/527436054.db2.gz POEPDXNZZLOQLO-KRWDZBQOSA-N 1 0 457.596 3.779 50 0 JHAARO O=c1c2c3c(sc2ncn1Cc1cccc(F)c1)C[C@H]([NH+]1CCN(c2ccccn2)CC1)CC3 ZINC000014990715 527460246 /nfs/dbraw/zinc/46/02/46/527460246.db2.gz ULYKUDGECOPSTP-HXUWFJFHSA-N 1 0 475.593 3.720 50 0 JHAARO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2)CC1 ZINC000002841879 554373355 /nfs/dbraw/zinc/37/33/55/554373355.db2.gz DQZKVAVJLPNERV-UHFFFAOYSA-N 1 0 467.820 3.981 50 0 JHAARO CCOc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCCC[NH+]2CCC(C)CC2)cc1 ZINC000003670300 554469872 /nfs/dbraw/zinc/46/98/72/554469872.db2.gz ZEJKTENBOZCBFA-SANMLTNESA-N 1 0 466.582 3.521 50 0 JHAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1 ZINC000008856790 554752781 /nfs/dbraw/zinc/75/27/81/554752781.db2.gz GJNBAISSZRNGTM-QUCCMNQESA-N 1 0 454.987 3.551 50 0 JHAARO CC[N@@H+]1CCC[C@H]1CNC(=O)Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O ZINC000008933561 554827787 /nfs/dbraw/zinc/82/77/87/554827787.db2.gz IATFNDONVHMEDQ-FQEVSTJZSA-N 1 0 477.996 3.653 50 0 JHAARO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CC[NH+]1CCN(c2ccccc2)CC1 ZINC000009076037 554887220 /nfs/dbraw/zinc/88/72/20/554887220.db2.gz GNLKTTUPVFUYST-UHFFFAOYSA-N 1 0 450.539 3.504 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CSc2ccccc2)c1 ZINC000009127193 554922092 /nfs/dbraw/zinc/92/20/92/554922092.db2.gz MATHOYKZCUONKO-UHFFFAOYSA-N 1 0 490.695 3.590 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 ZINC000009211244 554980933 /nfs/dbraw/zinc/98/09/33/554980933.db2.gz AKNCSJRKGWTDMR-OAQYLSRUSA-N 1 0 467.662 3.540 50 0 JHAARO Cc1c2c(nn1-c1ccc(Cl)cc1)c(N1CCC[C@H](C(=O)NCC[NH+]3CCCC3)C1)nnc2C ZINC000009224364 554996121 /nfs/dbraw/zinc/99/61/21/554996121.db2.gz URDLWBZCBSZXEA-IBGZPJMESA-N 1 0 482.032 3.514 50 0 JHAARO COc1ccc(Cc2nnc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)o2)cc1OC ZINC000009405612 555164788 /nfs/dbraw/zinc/16/47/88/555164788.db2.gz RSRGTTITQGBZCF-UHFFFAOYSA-N 1 0 478.593 3.752 50 0 JHAARO CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCC[NH+]3CCCCCC3)CC2)c2cc(C)ccc2O1 ZINC000009406089 555165713 /nfs/dbraw/zinc/16/57/13/555165713.db2.gz DWJGILBFEXQWCI-JOCHJYFZSA-N 1 0 456.631 3.797 50 0 JHAARO COc1ccc(-n2c3ccccc3nc(CCC(=O)NCC[NH+](C(C)C)C(C)C)c2=O)cc1 ZINC000009414827 555181874 /nfs/dbraw/zinc/18/18/74/555181874.db2.gz PRWHNYVZEIKERA-UHFFFAOYSA-N 1 0 450.583 3.562 50 0 JHAARO Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)[nH]c(=O)c2c1C ZINC000009466531 555242369 /nfs/dbraw/zinc/24/23/69/555242369.db2.gz IKDAGQQSFNURJE-MRXNPFEDSA-N 1 0 471.652 3.614 50 0 JHAARO CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000009528435 555322545 /nfs/dbraw/zinc/32/25/45/555322545.db2.gz HMMSPODYYBRONB-QHCPKHFHSA-N 1 0 477.696 3.512 50 0 JHAARO COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)NCC[N@H+](C)Cc3ccccc3)c3ccccc3C(=O)N1CC2 ZINC000009559279 555353779 /nfs/dbraw/zinc/35/37/79/555353779.db2.gz FTIDJGQAIDBFHZ-WUFINQPMSA-N 1 0 499.611 3.789 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)[NH+]2CCCCC2)cc1 ZINC000009647013 555360692 /nfs/dbraw/zinc/36/06/92/555360692.db2.gz IFSRUDOQECYEKF-JOCHJYFZSA-N 1 0 492.041 3.746 50 0 JHAARO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)C1=O ZINC000009580172 555385230 /nfs/dbraw/zinc/38/52/30/555385230.db2.gz WERCTAQYXLLIAS-MUUNZHRXSA-N 1 0 470.573 3.519 50 0 JHAARO COc1ccc([C@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)[NH+]2CCCCC2)cc1 ZINC000009690903 555417917 /nfs/dbraw/zinc/41/79/17/555417917.db2.gz SVKNAQPONJLOPM-UNMCSNQZSA-N 1 0 491.679 3.501 50 0 JHAARO COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C[NH+]2CCCCCC2)cc1=O ZINC000009622106 555457301 /nfs/dbraw/zinc/45/73/01/555457301.db2.gz DMXRPTXGVHDPKM-UHFFFAOYSA-N 1 0 453.461 3.770 50 0 JHAARO CCOc1ccccc1NC(=O)CSc1nc(=O)n(CCC[NH+](CC)CC)c2c1CCC2 ZINC000009746085 555478020 /nfs/dbraw/zinc/47/80/20/555478020.db2.gz CYVJWLPLPSVHII-UHFFFAOYSA-N 1 0 458.628 3.593 50 0 JHAARO C[NH+](C)CCn1c(=O)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)c2c1CCCC2 ZINC000009747370 555479232 /nfs/dbraw/zinc/47/92/32/555479232.db2.gz GDZAZGOEHDYHDJ-UHFFFAOYSA-N 1 0 455.411 3.721 50 0 JHAARO O=C1CC[C@@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)CCN1Cc1ccccc1Cl ZINC000019839928 555508259 /nfs/dbraw/zinc/50/82/59/555508259.db2.gz ZJJMXSNHFRFNEM-OAQYLSRUSA-N 1 0 455.986 3.768 50 0 JHAARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)C1 ZINC000009821198 555523767 /nfs/dbraw/zinc/52/37/67/555523767.db2.gz LIAQTOVKCZUDJL-FGZHOGPDSA-N 1 0 485.632 3.884 50 0 JHAARO O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)NCCC[NH+]1CCCCC1 ZINC000009823127 555524804 /nfs/dbraw/zinc/52/48/04/555524804.db2.gz ZHEYHFPYHZXDDG-UHFFFAOYSA-N 1 0 475.568 3.531 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000013591983 555526497 /nfs/dbraw/zinc/52/64/97/555526497.db2.gz NWUKDWPMLUHLRC-APSVEGKFSA-N 1 0 494.526 3.783 50 0 JHAARO CC(=O)Nc1ccccc1-c1nc2ccc(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)cc2[nH]c1=O ZINC000009833430 555536056 /nfs/dbraw/zinc/53/60/56/555536056.db2.gz JDQIOKMSYUXUIX-ROUUACIJSA-N 1 0 475.593 3.646 50 0 JHAARO CC1CC[NH+](CCCNC(=O)[C@]2(O)c3ccccc3NC(=O)N2c2ccc(Cl)cc2)CC1 ZINC000009836168 555541427 /nfs/dbraw/zinc/54/14/27/555541427.db2.gz XVEHGXFFUUHRPO-XMMPIXPASA-N 1 0 456.974 3.775 50 0 JHAARO CCc1nn([C@H](CC)C(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c(=O)c2cc3oc(C)cc3n21 ZINC000009848461 555550618 /nfs/dbraw/zinc/55/06/18/555550618.db2.gz QMRAUJUZQQBMDH-JENIJYKNSA-N 1 0 455.603 3.548 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)[NH+](C)C)cc1 ZINC000009996079 555589545 /nfs/dbraw/zinc/58/95/45/555589545.db2.gz INNHZIRSUUSWII-DEOSSOPVSA-N 1 0 487.556 3.533 50 0 JHAARO O=C1Nc2ccccc2[C@@]12[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000013759648 555612512 /nfs/dbraw/zinc/61/25/12/555612512.db2.gz SQXMXBQFMSZHIC-RQXXJAGISA-N 1 0 475.854 3.790 50 0 JHAARO Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000010219163 555652412 /nfs/dbraw/zinc/65/24/12/555652412.db2.gz UKPROVNOQWAHNC-QFIPXVFZSA-N 1 0 459.612 3.766 50 0 JHAARO COc1ccccc1N1CCN(C(=S)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)CC1 ZINC000020153687 555673000 /nfs/dbraw/zinc/67/30/00/555673000.db2.gz QXJPVRPORHEQME-UHFFFAOYSA-N 1 0 490.677 3.823 50 0 JHAARO Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1S(=O)(=O)N1CCCCC1 ZINC000014129326 555699051 /nfs/dbraw/zinc/69/90/51/555699051.db2.gz BXUTXXGXOXIUFR-UHFFFAOYSA-N 1 0 455.624 3.695 50 0 JHAARO CC[NH+](CC)[C@@H](CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)c1cccc(OC)c1 ZINC000010917615 555747312 /nfs/dbraw/zinc/74/73/12/555747312.db2.gz BOJDOOCCZRDPHV-FQEVSTJZSA-N 1 0 492.546 3.900 50 0 JHAARO CCS(=O)(=O)Nc1cccc(N2CCC([NH2+]Cc3cnn(-c4cccc(F)c4)c3)CC2)c1 ZINC000011785284 555817470 /nfs/dbraw/zinc/81/74/70/555817470.db2.gz FDGMUCRXFOOZBE-UHFFFAOYSA-N 1 0 457.575 3.532 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](C/C=C/c1ccc(OC)cc1)CC2 ZINC000014537110 555826376 /nfs/dbraw/zinc/82/63/76/555826376.db2.gz LVMSBXLLMIHVAP-FNORWQNLSA-N 1 0 493.604 3.662 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](Cc1cnn(C)c1C)CC2 ZINC000014537324 555826714 /nfs/dbraw/zinc/82/67/14/555826714.db2.gz XOQUKTFICSMINL-UHFFFAOYSA-N 1 0 489.620 3.717 50 0 JHAARO COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 ZINC000014539729 555829655 /nfs/dbraw/zinc/82/96/55/555829655.db2.gz LUVQBZISECSSQB-GMAHTHKFSA-N 1 0 466.626 3.709 50 0 JHAARO CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH+]1CCN(c3ccccc3OCC)CC1)C2 ZINC000014542223 555833112 /nfs/dbraw/zinc/83/31/12/555833112.db2.gz PSMCQCUFJHEMRU-OAQYLSRUSA-N 1 0 497.709 3.560 50 0 JHAARO O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CC[N@@H+](Cc1cc3ccccc3s1)CC2 ZINC000020599430 555841000 /nfs/dbraw/zinc/84/10/00/555841000.db2.gz FAIIOKLJQXUHBN-UHFFFAOYSA-N 1 0 463.582 3.592 50 0 JHAARO O=C(NCc1nnc2n1CC[N@@H+](Cc1ccc(OCc3ccccc3)cc1)CC2)c1cccc(F)c1 ZINC000020600294 555841762 /nfs/dbraw/zinc/84/17/62/555841762.db2.gz YWLIUJBPMYHEDC-UHFFFAOYSA-N 1 0 485.563 3.985 50 0 JHAARO CCOC(=O)N1CCC([NH2+][C@H]2CCc3c(sc4ncn(CCc5ccccc5F)c(=O)c34)C2)CC1 ZINC000015001927 555846882 /nfs/dbraw/zinc/84/68/82/555846882.db2.gz HLLAPVDPYOQQGG-IBGZPJMESA-N 1 0 498.624 3.908 50 0 JHAARO CC(C)c1c(C(=O)N2CCC([NH+]3CCC(O)CC3)CC2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000015006440 555850861 /nfs/dbraw/zinc/85/08/61/555850861.db2.gz MKQLDOBXEFDKBJ-UHFFFAOYSA-N 1 0 492.599 3.653 50 0 JHAARO CC[NH+](CC)Cc1ccc(CNC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1 ZINC000021959993 555857882 /nfs/dbraw/zinc/85/78/82/555857882.db2.gz BFOGKLAZPBRMEA-UHFFFAOYSA-N 1 0 470.664 3.865 50 0 JHAARO CCOC(=O)N1CCC([NH2+]C2CCN(c3ccc(NS(=O)(=O)c4ccccc4)cc3)CC2)CC1 ZINC000011912279 555860688 /nfs/dbraw/zinc/86/06/88/555860688.db2.gz DVJQTOCCMIVHMO-UHFFFAOYSA-N 1 0 486.638 3.667 50 0 JHAARO CCC[NH+]1CCN(C(=O)c2cc(NC(C)=O)cc3nc(-c4cccc(OC)c4)n(CC)c32)CC1 ZINC000015069746 555869449 /nfs/dbraw/zinc/86/94/49/555869449.db2.gz GZWKPDPQWVLFQK-UHFFFAOYSA-N 1 0 463.582 3.858 50 0 JHAARO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c32)C1 ZINC000011974117 555875246 /nfs/dbraw/zinc/87/52/46/555875246.db2.gz YUAPHWHJDXUFSR-HXUWFJFHSA-N 1 0 483.638 3.558 50 0 JHAARO CC(C)c1c(C(=O)N2CCC([NH+]3CCC(O)CC3)CC2)cnn1-c1nccc(-c2cccs2)n1 ZINC000012042457 555894712 /nfs/dbraw/zinc/89/47/12/555894712.db2.gz YEOPPXUMQMFGRH-UHFFFAOYSA-N 1 0 480.638 3.576 50 0 JHAARO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccc5c(c4)OCCO5)CC3)ccc2o1 ZINC000012135427 555913427 /nfs/dbraw/zinc/91/34/27/555913427.db2.gz WDUMTXVPXQRDNL-JOCHJYFZSA-N 1 0 492.572 3.596 50 0 JHAARO COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@@H+](CC2CCCCC2)CC3)o1 ZINC000012150621 555922739 /nfs/dbraw/zinc/92/27/39/555922739.db2.gz FZCHSMGGGUDCMT-NRFANRHFSA-N 1 0 457.619 3.973 50 0 JHAARO O=C(Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCCC[NH+]1CCCCCC1 ZINC000015722277 555956828 /nfs/dbraw/zinc/95/68/28/555956828.db2.gz CFMMEKNKADVZKI-UHFFFAOYSA-N 1 0 474.671 3.588 50 0 JHAARO c1cc(CN2CCN(c3ccccn3)CC2)n(-c2nnc(N3CC[NH+](C4CCCCC4)CC3)s2)c1 ZINC000015728180 555967872 /nfs/dbraw/zinc/96/78/72/555967872.db2.gz HZPQKORRTQAWOT-UHFFFAOYSA-N 1 0 492.697 3.501 50 0 JHAARO COc1ccccc1C[NH+]1CCC(CNS(=O)(=O)c2ccc3c(c2)NC(=O)C[C@@H](C)S3)CC1 ZINC000015730987 555973519 /nfs/dbraw/zinc/97/35/19/555973519.db2.gz VCPZPFZNJZVMGX-QGZVFWFLSA-N 1 0 489.663 3.709 50 0 JHAARO COc1ccccc1CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)C[C@@H](C)S2 ZINC000015730989 555973563 /nfs/dbraw/zinc/97/35/63/555973563.db2.gz VIWYLTIMCAIVNC-QGZVFWFLSA-N 1 0 489.663 3.803 50 0 JHAARO C[C@@H]1CSc2ccc(S(=O)(=O)N3CCC(C[N@@H+]4CCc5ccccc5C4)CC3)cc2NC1=O ZINC000015731204 555974013 /nfs/dbraw/zinc/97/40/13/555974013.db2.gz XYEFONSKVIIMJQ-GOSISDBHSA-N 1 0 485.675 3.826 50 0 JHAARO C[C@H]1CSc2ccc(S(=O)(=O)NCC3CC[NH+](Cc4cccc(F)c4)CC3)cc2NC1=O ZINC000015731215 555974523 /nfs/dbraw/zinc/97/45/23/555974523.db2.gz NKRQYNHXDJTKQJ-INIZCTEOSA-N 1 0 477.627 3.697 50 0 JHAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000022920879 555974679 /nfs/dbraw/zinc/97/46/79/555974679.db2.gz HSIKOWXJGVMESY-UHFFFAOYSA-N 1 0 472.608 3.882 50 0 JHAARO O[C@H](COC(c1ccccc1)c1ccccc1)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022924897 555977076 /nfs/dbraw/zinc/97/70/76/555977076.db2.gz GRJRQMQJWJLTNA-VWLOTQADSA-N 1 0 460.574 3.700 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)C3CCN(c4nc5cccnc5s4)CC3)CC2)c1 ZINC000015770300 555988774 /nfs/dbraw/zinc/98/87/74/555988774.db2.gz BOVZLOZHRHMGNR-UHFFFAOYSA-N 1 0 492.693 3.853 50 0 JHAARO O=C1N(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccccc2C12OCCCO2 ZINC000022942612 555993166 /nfs/dbraw/zinc/99/31/66/555993166.db2.gz KKZNWNWJUWOHDE-UHFFFAOYSA-N 1 0 469.585 3.988 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3C)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 ZINC000022946859 555993469 /nfs/dbraw/zinc/99/34/69/555993469.db2.gz AOCILIPWMLJKRK-AREMUKBSSA-N 1 0 476.621 3.716 50 0 JHAARO CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccs2)[NH+](C)C)c1 ZINC000023243154 556033738 /nfs/dbraw/zinc/03/37/38/556033738.db2.gz PBZHMUNFRAMFRX-NRFANRHFSA-N 1 0 457.621 3.996 50 0 JHAARO C[NH+]1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000023358792 556049029 /nfs/dbraw/zinc/04/90/29/556049029.db2.gz OUUUSJHRFPNGEM-UHFFFAOYSA-N 1 0 491.563 3.664 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccccc1 ZINC000023546853 556077832 /nfs/dbraw/zinc/07/78/32/556077832.db2.gz BPXUMAZSXYSUPM-QFIPXVFZSA-N 1 0 455.555 3.529 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000015972085 556097313 /nfs/dbraw/zinc/09/73/13/556097313.db2.gz JYXGCELVKVPXJF-SODQHWRNSA-N 1 0 490.563 3.952 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001920 556107293 /nfs/dbraw/zinc/10/72/93/556107293.db2.gz DXTOYFRFQKMZLK-UAKAABGRSA-N 1 0 453.901 3.527 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016012676 556111659 /nfs/dbraw/zinc/11/16/59/556111659.db2.gz WYVDJKTXZNTTHU-WYNJNVBPSA-N 1 0 451.526 3.888 50 0 JHAARO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000016024860 556115846 /nfs/dbraw/zinc/11/58/46/556115846.db2.gz YQDIDOVHOJBEOF-YRKFHGTDSA-N 1 0 476.964 3.583 50 0 JHAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000016032873 556116980 /nfs/dbraw/zinc/11/69/80/556116980.db2.gz QVKSWUITARWNBB-IYCJUYGXSA-N 1 0 457.555 3.518 50 0 biogenic JHAARO CCCS(=O)(=O)Nc1cccc(C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCCC2)c1 ZINC000024836590 556159317 /nfs/dbraw/zinc/15/93/17/556159317.db2.gz YDFKCHVTRGMATN-QHCPKHFHSA-N 1 0 459.612 3.804 50 0 JHAARO CC[NH+](CC)Cc1ccccc1CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 ZINC000012986670 556180543 /nfs/dbraw/zinc/18/05/43/556180543.db2.gz GRUXVCINDSXSJU-UHFFFAOYSA-N 1 0 457.640 3.941 50 0 JHAARO Cc1ccc(N2C(=O)N(CC(=O)NC[C@H](c3ccccc3Cl)[NH+]3CCCC3)C(=O)[C@H]2C)cc1 ZINC000012998803 556191319 /nfs/dbraw/zinc/19/13/19/556191319.db2.gz MASAUPFWIJNRDW-XMSQKQJNSA-N 1 0 468.985 3.759 50 0 JHAARO Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)[nH+]1 ZINC000017012798 556202742 /nfs/dbraw/zinc/20/27/42/556202742.db2.gz YJHPSJNEBRHPBC-UHFFFAOYSA-N 1 0 477.634 3.953 50 0 JHAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 ZINC000013018373 556210276 /nfs/dbraw/zinc/21/02/76/556210276.db2.gz OBAJKDXEBUGZJI-UHFFFAOYSA-N 1 0 493.578 3.665 50 0 JHAARO CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](c1cccs1)[NH+]1CCC(C)CC1 ZINC000027573756 556299642 /nfs/dbraw/zinc/29/96/42/556299642.db2.gz OOGVXOZMGZSFLJ-DHIUTWEWSA-N 1 0 452.624 3.866 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)Cc2ccccc2Cl)c1 ZINC000018835262 556324565 /nfs/dbraw/zinc/32/45/65/556324565.db2.gz MGWBDVJDNDBGED-UHFFFAOYSA-N 1 0 493.073 3.694 50 0 JHAARO Cn1c(CC[NH+]2CCN(c3ccccn3)CC2)nc2cc(NC(=O)Nc3ccccc3)ccc21 ZINC000019154447 556332026 /nfs/dbraw/zinc/33/20/26/556332026.db2.gz PUDSBEHTWIMNSL-UHFFFAOYSA-N 1 0 455.566 3.977 50 0 JHAARO COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CC[N@@H+](Cc1ccc(C)c(C)c1)CC2 ZINC000019740372 556364194 /nfs/dbraw/zinc/36/41/94/556364194.db2.gz AAAZJUSBAJVANU-HXUWFJFHSA-N 1 0 463.578 3.958 50 0 JHAARO O=C1C[C@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1CCc1ccccc1 ZINC000019817705 556384245 /nfs/dbraw/zinc/38/42/45/556384245.db2.gz QTRYFTRMCOVMCP-SANMLTNESA-N 1 0 453.586 3.764 50 0 JHAARO CC[NH+](CC)[C@@H](CNC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1 ZINC000031657894 556401304 /nfs/dbraw/zinc/40/13/04/556401304.db2.gz DATOHEHRQMXPBF-RUZDIDTESA-N 1 0 485.694 3.863 50 0 JHAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](C[NH+](C)C)c2ccccc2)cc1 ZINC000032772445 556490020 /nfs/dbraw/zinc/49/00/20/556490020.db2.gz DJVNRWQDUXJZQZ-QFIPXVFZSA-N 1 0 467.591 3.553 50 0 JHAARO CC[NH+](CC)[C@@H](CNC(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1)c1cccc(OC)c1 ZINC000032802474 556496909 /nfs/dbraw/zinc/49/69/09/556496909.db2.gz HGXQFZZBNPLTBG-SANMLTNESA-N 1 0 495.668 3.661 50 0 JHAARO O=C(CN1CCC[C@H](c2nnc3n2CCCCC3)C1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000032894958 556525086 /nfs/dbraw/zinc/52/50/86/556525086.db2.gz JSRVJCULIDCCHL-VWLOTQADSA-N 1 0 486.664 3.682 50 0 JHAARO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)cc2)CC1 ZINC000032915634 556539314 /nfs/dbraw/zinc/53/93/14/556539314.db2.gz OBEDGDTVSKWNJG-UHFFFAOYSA-N 1 0 484.666 3.559 50 0 JHAARO C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000032937703 556552790 /nfs/dbraw/zinc/55/27/90/556552790.db2.gz PUWNOVPONLSHPT-OAQYLSRUSA-N 1 0 474.609 3.789 50 0 JHAARO COC(=O)c1ccc(OC[C@@H](O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1 ZINC000036384574 563128519 /nfs/dbraw/zinc/12/85/19/563128519.db2.gz ABROOOZQBGVEKG-WXVAWEFUSA-N 1 0 477.557 3.878 50 0 JHAARO Cc1c(-c2ccnc(N3CC[NH+](Cc4ccccc4)CC3)n2)cnc2nc(-c3cccs3)nn21 ZINC000054202048 569589508 /nfs/dbraw/zinc/58/95/08/569589508.db2.gz XRTOVNRKMYWSBB-UHFFFAOYSA-N 1 0 468.590 3.940 50 0 JHAARO COc1ccc(-c2c(C)oc3c(ccc4c3CN(CC(C)(C)N3CC[NH+](C)CC3)CO4)c2=O)cc1 ZINC000057312307 569596282 /nfs/dbraw/zinc/59/62/82/569596282.db2.gz PNSPLLQTXQMBDM-UHFFFAOYSA-N 1 0 477.605 3.955 50 0 JHAARO CC[NH+](CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 ZINC000008721025 569598271 /nfs/dbraw/zinc/59/82/71/569598271.db2.gz BAQWNVDYBUBYRK-UHFFFAOYSA-N 1 0 470.643 3.681 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000032974058 569605316 /nfs/dbraw/zinc/60/53/16/569605316.db2.gz MEQPJFAZBLCVFP-NRFANRHFSA-N 1 0 470.079 3.902 50 0 JHAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)O2 ZINC000032984084 569607249 /nfs/dbraw/zinc/60/72/49/569607249.db2.gz JCARJWCAFUWSHX-RRAHZORUSA-N 1 0 496.611 3.996 50 0 JHAARO O=C(CSCc1nnc(C(=O)Nc2cccc(F)c2)s1)N1CC[NH+](C2CCCCC2)CC1 ZINC000032987250 569609360 /nfs/dbraw/zinc/60/93/60/569609360.db2.gz RGEXRKYJKXGNLU-UHFFFAOYSA-N 1 0 477.631 3.640 50 0 JHAARO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1cc(C)cc2C ZINC000061943430 569609371 /nfs/dbraw/zinc/60/93/71/569609371.db2.gz UJPDBNVSNRGNTJ-PNOLHXSVSA-N 1 0 479.964 3.705 50 0 JHAARO C[C@H](CCNC(=O)COCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)[NH+]1CCCCCC1 ZINC000032987570 569609529 /nfs/dbraw/zinc/60/95/29/569609529.db2.gz SWVNELSPMUXFID-MRXNPFEDSA-N 1 0 480.034 3.731 50 0 JHAARO C[C@@H](CCNC(=O)CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)[NH+]1CCCC1 ZINC000032995245 569610143 /nfs/dbraw/zinc/61/01/43/569610143.db2.gz LZWZORBEJLNYNU-HNNXBMFYSA-N 1 0 450.008 3.757 50 0 JHAARO COC(=O)Cn1c2cc(Cl)ccc2cc(C[NH2+]C2CCN(Cc3ccccc3)CC2)c1=O ZINC000064167064 569616331 /nfs/dbraw/zinc/61/63/31/569616331.db2.gz HUXOUNCZGCMDKL-UHFFFAOYSA-N 1 0 453.970 3.582 50 0 JHAARO O=C(CSc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)NCC[NH+]1CCCCCC1 ZINC000033011549 569617075 /nfs/dbraw/zinc/61/70/75/569617075.db2.gz SWEMXKWSAPKGNY-UHFFFAOYSA-N 1 0 454.021 3.528 50 0 JHAARO O=C(CSc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCCC[NH+]1CCCCCC1 ZINC000033011911 569617341 /nfs/dbraw/zinc/61/73/41/569617341.db2.gz DVMXMLNTWWXGDL-UHFFFAOYSA-N 1 0 468.048 3.918 50 0 JHAARO Cc1cccc(-c2csc3c2[nH]c(N2CCC(C(=O)NCC[NH+]4CCCCC4)CC2)nc3=O)c1 ZINC000064611837 569623049 /nfs/dbraw/zinc/62/30/49/569623049.db2.gz SJZFEQYHYQATCD-UHFFFAOYSA-N 1 0 479.650 3.779 50 0 JHAARO CCC[NH+]1CCN(CCCN2C(=O)c3cc4oc(C)cc4n3C[C@@]2(C)C(=O)NC2CCCCC2)CC1 ZINC000033331903 569624415 /nfs/dbraw/zinc/62/44/15/569624415.db2.gz GVZSGSFRYGEXTA-NDEPHWFRSA-N 1 0 497.684 3.624 50 0 JHAARO O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCC[N@H+](Cc3cccnc3)CC2)nc1 ZINC000034681712 569643496 /nfs/dbraw/zinc/64/34/96/569643496.db2.gz AFZBSFULPDJZLL-UHFFFAOYSA-N 1 0 451.958 3.860 50 0 JHAARO Cc1ccc(C(=O)NCC2CC[NH+](Cc3ccccc3F)CC2)cc1-n1nnc2cccnc21 ZINC000064925683 569646587 /nfs/dbraw/zinc/64/65/87/569646587.db2.gz ZJRCVNLTRROAHZ-UHFFFAOYSA-N 1 0 458.541 3.905 50 0 JHAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000034798122 569661080 /nfs/dbraw/zinc/66/10/80/569661080.db2.gz AGMKCKYFGNRINN-RXVVDRJESA-N 1 0 480.030 3.677 50 0 JHAARO CC[NH+]1CCN(c2c(CN(CCOC)Cc3ccoc3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836438 569665546 /nfs/dbraw/zinc/66/55/46/569665546.db2.gz BGIRKVSNNVKQSQ-UHFFFAOYSA-N 1 0 455.578 3.703 50 0 JHAARO CCn1c2ccccc2c2cc(NC(=O)[C@H](C)[N@@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)ccc21 ZINC000034894765 569669468 /nfs/dbraw/zinc/66/94/68/569669468.db2.gz BVIWZKHWNYMUSK-PMACEKPBSA-N 1 0 462.594 3.712 50 0 JHAARO CN(Cc1ccccc1)C(=O)C1CC[NH+](C2CCN(C(=O)COCc3ccccc3)CC2)CC1 ZINC000034912461 569671715 /nfs/dbraw/zinc/67/17/15/569671715.db2.gz PFWMSULZOKECAO-UHFFFAOYSA-N 1 0 463.622 3.565 50 0 JHAARO Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CC[NH+](CCc2ccc(F)cc2)CC1 ZINC000065329773 569674891 /nfs/dbraw/zinc/67/48/91/569674891.db2.gz FASNQTSRVKQCIL-UHFFFAOYSA-N 1 0 468.573 3.778 50 0 JHAARO COc1ccc(C2=NC3(CC[NH+](C)CC3)N=C2SCC(=O)Nc2ccc(F)c(F)c2)cc1 ZINC000035372722 569683309 /nfs/dbraw/zinc/68/33/09/569683309.db2.gz AGIBWMPHOMHZFB-UHFFFAOYSA-N 1 0 458.534 3.968 50 0 JHAARO COc1ccc(OC)c(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(F)cc2)c1 ZINC000035372917 569683387 /nfs/dbraw/zinc/68/33/87/569683387.db2.gz WNKXEHAEXLHVRW-UHFFFAOYSA-N 1 0 470.570 3.838 50 0 JHAARO CCC[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(Br)cc3C)[nH]c(=O)c2C1 ZINC000067291891 569685945 /nfs/dbraw/zinc/68/59/45/569685945.db2.gz SHYKTXWWLGMQPD-UHFFFAOYSA-N 1 0 451.390 3.752 50 0 JHAARO O=C(C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)N1CCC([NH+]2CCCCC2)CC1 ZINC000035398558 569689038 /nfs/dbraw/zinc/68/90/38/569689038.db2.gz BKXUQPFRAOEAMG-UHFFFAOYSA-N 1 0 451.590 3.976 50 0 JHAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1CCC[N@H+](Cc2ccc(C)cc2)CC1 ZINC000069415530 569692926 /nfs/dbraw/zinc/69/29/26/569692926.db2.gz ZUWOGQAZJXZNDU-QHCPKHFHSA-N 1 0 470.013 3.996 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1cc2cc(S(=O)(=O)N(C)C)ccc2n1Cc1ccccc1 ZINC000035561404 569704392 /nfs/dbraw/zinc/70/43/92/569704392.db2.gz NLJZXWGSDIUTGH-HXUWFJFHSA-N 1 0 482.650 3.544 50 0 JHAARO CC[NH+]1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000078720331 569706641 /nfs/dbraw/zinc/70/66/41/569706641.db2.gz HVTSRQACBUMYOB-AOXVDABRSA-N 1 0 499.675 3.803 50 0 JHAARO O=C1c2cccc3c(N4CC[NH2+]CC4)ccc(c23)C(=O)N1c1ccc(I)cc1 ZINC000095471069 569723287 /nfs/dbraw/zinc/72/32/87/569723287.db2.gz NXJHJABXKSXOQC-UHFFFAOYSA-N 1 0 483.309 3.655 50 0 JHAARO COc1ccc(OC)c2[nH]c(C(=O)NC3CC[NH+](Cc4ccc(OC)c(OC)c4)CC3)cc21 ZINC000096117199 569735673 /nfs/dbraw/zinc/73/56/73/569735673.db2.gz RNTSIFAIPAGTSW-UHFFFAOYSA-N 1 0 453.539 3.597 50 0 JHAARO COc1ccc(N2C(=O)C[C@@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000096562025 569741064 /nfs/dbraw/zinc/74/10/64/569741064.db2.gz AHPDPILTIXDCEF-RUZDIDTESA-N 1 0 455.558 3.734 50 0 JHAARO Cc1cc(C)c(NC(=O)C(=O)NC[C@H](c2cccnc2)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1 ZINC000096596339 569742407 /nfs/dbraw/zinc/74/24/07/569742407.db2.gz IBQPMVUFGKJTFX-AREMUKBSSA-N 1 0 485.632 3.621 50 0 JHAARO CC[C@@H](C)[C@H]1NC2(CCN(C(=O)NC(C)(C)C)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027902 569751176 /nfs/dbraw/zinc/75/11/76/569751176.db2.gz QNANRKDUCORGHA-ZJSXRUAMSA-N 1 0 483.701 3.798 50 0 JHAARO CC(C)C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)[C@@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000100178229 569754817 /nfs/dbraw/zinc/75/48/17/569754817.db2.gz XBNNTUGQOATRFW-IBSUQTTCSA-N 1 0 486.399 3.984 50 0 JHAARO CCOC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2ccc(C)cc2)CC1 ZINC000036340061 569763627 /nfs/dbraw/zinc/76/36/27/569763627.db2.gz XTSCXLBFRBKKLF-VWLOTQADSA-N 1 0 490.648 3.709 50 0 JHAARO CC[NH+](CC)CCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3cc(C)ccc3C)cc21 ZINC000037512511 569792144 /nfs/dbraw/zinc/79/21/44/569792144.db2.gz MUHVVXCAFMUYFH-UHFFFAOYSA-N 1 0 495.620 3.529 50 0 JHAARO C[NH+](C)CCCNC(=O)c1ccccc1N1CCC(NC(=O)c2ccc(Br)cc2)CC1 ZINC000037524211 569793033 /nfs/dbraw/zinc/79/30/33/569793033.db2.gz GUVGOZJGQMYLHU-UHFFFAOYSA-N 1 0 487.442 3.529 50 0 JHAARO O=c1occ(C[N@@H+]2CCc3ccccc3C2)c([O-])c1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000101411032 569797108 /nfs/dbraw/zinc/79/71/08/569797108.db2.gz PDPQMJWSFGNCBX-UHFFFAOYSA-N 1 0 465.981 3.879 50 0 JHAARO COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC([N@@H+]3CCO[C@@H](C)C3)CC2)cc1 ZINC000040135648 569817425 /nfs/dbraw/zinc/81/74/25/569817425.db2.gz QRDRTQHXHFFKMZ-FQEVSTJZSA-N 1 0 460.578 3.873 50 0 JHAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCCCC3)N2[C@H]1c1ccccc1F ZINC000102746859 569820104 /nfs/dbraw/zinc/82/01/04/569820104.db2.gz OEMFKFSAZZRSMJ-QHCPKHFHSA-N 1 0 486.613 3.956 50 0 JHAARO CCC1=C(C(=O)OC)[C@@H](c2cccc(OC)c2)N2C(CC(=O)NCC[C@@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102763890 569822697 /nfs/dbraw/zinc/82/26/97/569822697.db2.gz VITMDNMPTJWPJD-MHECFPHRSA-N 1 0 498.649 3.824 50 0 JHAARO CCC1=C(C(=O)OC)[C@@H](c2ccccc2F)N2C(CC(=O)NCC[NH+]3CCCCC3)=CSC2=N1 ZINC000102937055 569829295 /nfs/dbraw/zinc/82/92/95/569829295.db2.gz QQSDMANIXJRYOO-HSZRJFAPSA-N 1 0 486.613 3.956 50 0 JHAARO O=C1[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1c1ccccc1 ZINC000103029141 569832113 /nfs/dbraw/zinc/83/21/13/569832113.db2.gz HJRPWMQCDYZUOL-RTAAPDIRSA-N 1 0 463.537 3.713 50 0 JHAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CC[C@@H]([NH+](C)C)C3)N2[C@@H]1c1cccc(Cl)c1 ZINC000103297393 569834483 /nfs/dbraw/zinc/83/44/83/569834483.db2.gz MKESXKHIETUVRW-DYESRHJHSA-N 1 0 475.014 3.641 50 0 JHAARO O=C(NCC1CC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@H]12 ZINC000104915741 569846890 /nfs/dbraw/zinc/84/68/90/569846890.db2.gz QKPRARAMHIBNDS-LADGPHEKSA-N 1 0 473.539 3.974 50 0 JHAARO CC[C@H](C[N@H+](C)Cc1ccccc1)NC(=O)[C@H](CC)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000106409177 569854204 /nfs/dbraw/zinc/85/42/04/569854204.db2.gz AAADDBJELVCHDF-OFNKIYASSA-N 1 0 459.594 3.866 50 0 JHAARO FC(F)(F)c1ccc(N2CC[NH+](C3CCN(C[C@@H]4COc5ccccc5O4)CC3)CC2)nc1 ZINC000240122684 570052965 /nfs/dbraw/zinc/05/29/65/570052965.db2.gz WGXHLKRHMPJGAM-HXUWFJFHSA-N 1 0 462.516 3.527 50 0 JHAARO CC1CC[NH+](C[C@H]2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)C2)CC1 ZINC000245224755 570054799 /nfs/dbraw/zinc/05/47/99/570054799.db2.gz DDEPAEKYKWLKKQ-FGZHOGPDSA-N 1 0 461.672 3.834 50 0 JHAARO CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000245326543 570064996 /nfs/dbraw/zinc/06/49/96/570064996.db2.gz FZCWRTHGQAJSSU-NFBKMPQASA-N 1 0 478.630 3.892 50 0 JHAARO COc1ccccc1N1C(=O)[C@@H]2[C@H](C)[NH2+][C@]3(c4ccccc4N(C/C=C\c4ccccc4)C3=O)[C@H]2C1=O ZINC000247955916 570071500 /nfs/dbraw/zinc/07/15/00/570071500.db2.gz MBDBZKCQRBCWCM-ZUBOHXHXSA-N 1 0 493.563 3.748 50 0 JHAARO CN1C(=O)[C@@H]2[C@H](Cc3ccccc3)[NH2+][C@]3(c4ccccc4N(Cc4ccccc4Cl)C3=O)[C@H]2C1=O ZINC000248065160 570073443 /nfs/dbraw/zinc/07/34/43/570073443.db2.gz VZVLDZHHXJSNSA-BBFADADBSA-N 1 0 485.971 3.528 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000249680925 570078597 /nfs/dbraw/zinc/07/85/97/570078597.db2.gz AYRAODBRFZDFIE-DELVEFKNSA-N 1 0 451.526 3.685 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000252015578 570079754 /nfs/dbraw/zinc/07/97/54/570079754.db2.gz VJYHLEUEKVPNLU-AZXNSQLWSA-N 1 0 470.356 3.987 50 0 JHAARO COc1cc2c(cc1OC)C[N@H+](C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@@H]31)[C@H](C)C2 ZINC000252694019 570094744 /nfs/dbraw/zinc/09/47/44/570094744.db2.gz HEAXKDZPAXOEMH-PHJLRORCSA-N 1 0 455.595 3.735 50 0 biogenic JHAARO COc1ccc(F)c(C[C@]2(CCC(=O)N3CC[NH+]([C@@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)c1 ZINC000299763877 570174850 /nfs/dbraw/zinc/17/48/50/570174850.db2.gz GHVGKRFYIFABNA-FUFSCUOVSA-N 1 0 493.623 3.508 50 0 JHAARO CCOC(=O)c1csc(CC[NH2+]C2CCN(c3cccc(NC(=O)c4cccnc4)c3)CC2)n1 ZINC000299777422 570176131 /nfs/dbraw/zinc/17/61/31/570176131.db2.gz ONKNWZMMQHCRFE-UHFFFAOYSA-N 1 0 479.606 3.768 50 0 JHAARO COc1ccccc1NC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CC[NH+](C)C ZINC000002962055 194182164 /nfs/dbraw/zinc/18/21/64/194182164.db2.gz ATKGSJHPCUFRCD-UHFFFAOYSA-N 1 0 468.604 3.912 50 0 JHAARO CN(Cn1nc([C@H]2COc3ccccc3O2)n(-c2ccccc2)c1=S)C1CC[NH+](C)CC1 ZINC000003282240 194262466 /nfs/dbraw/zinc/26/24/66/194262466.db2.gz FSAWNSHZTKGQLQ-JOCHJYFZSA-N 1 0 451.596 3.899 50 0 JHAARO CCOc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)NCCC[N@H+](C)Cc2ccccc2)cc1 ZINC000003670317 194357845 /nfs/dbraw/zinc/35/78/45/194357845.db2.gz IVFXRQUXIJJESK-MUUNZHRXSA-N 1 0 488.588 3.921 50 0 JHAARO COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCC[NH+]3CCCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000004757273 194394802 /nfs/dbraw/zinc/39/48/02/194394802.db2.gz QRGDACHOZZLQQH-NOZRDPDXSA-N 1 0 453.558 3.921 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000009276363 194653087 /nfs/dbraw/zinc/65/30/87/194653087.db2.gz XDAXAQYXRJJIMM-JOCHJYFZSA-N 1 0 474.671 3.587 50 0 JHAARO Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc12 ZINC000009597572 194796490 /nfs/dbraw/zinc/79/64/90/194796490.db2.gz PPJLGRPBBLPMAW-NHCUHLMSSA-N 1 0 495.668 3.583 50 0 JHAARO C[NH+](C)Cc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000009917553 195023070 /nfs/dbraw/zinc/02/30/70/195023070.db2.gz QTIIWHMGZDULTC-UHFFFAOYSA-N 1 0 459.518 3.757 50 0 JHAARO COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)[NH+]2CCCCC2)cc1 ZINC000009955589 195036277 /nfs/dbraw/zinc/03/62/77/195036277.db2.gz HHGXWYLHPZZPAW-SANMLTNESA-N 1 0 499.677 3.748 50 0 JHAARO O=C(Cc1ccc(N2CCC([NH2+]C[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1)NCc1ccccc1 ZINC000012727037 195097640 /nfs/dbraw/zinc/09/76/40/195097640.db2.gz PSSUWIJURJPYDZ-SANMLTNESA-N 1 0 498.675 3.811 50 0 JHAARO CC(C)[NH+]1CCC(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)CC1 ZINC000012778790 195122997 /nfs/dbraw/zinc/12/29/97/195122997.db2.gz RDEAQBSZFUVUKK-UHFFFAOYSA-N 1 0 480.428 3.853 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)[NH+]2CCCCC2)cc1 ZINC000012788200 195129604 /nfs/dbraw/zinc/12/96/04/195129604.db2.gz YMZZIUJESOMCJB-JOCHJYFZSA-N 1 0 480.030 3.556 50 0 JHAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(OC)c(OC)c4)c(C)c32)CC1 ZINC000020762672 195218655 /nfs/dbraw/zinc/21/86/55/195218655.db2.gz ISTPOKLCLIBKDM-UHFFFAOYSA-N 1 0 455.584 3.801 50 0 JHAARO COc1ccc(CCNC(=O)c2cnn(-c3ccc(C)cc3C)c2C2CC[NH2+]CC2)cc1OC ZINC000020941361 195255523 /nfs/dbraw/zinc/25/55/23/195255523.db2.gz WKDICBPJTUGZKM-UHFFFAOYSA-N 1 0 462.594 3.946 50 0 JHAARO Cc1cc2n(n1)CCCN2Cc1ccc(C(=O)NCCCN2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000020995964 195264666 /nfs/dbraw/zinc/26/46/66/195264666.db2.gz NIBDKMTZHDHOQR-UHFFFAOYSA-N 1 0 478.685 3.672 50 0 JHAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)C1=Cc2cc(Br)ccc2OC1 ZINC000021095849 195275330 /nfs/dbraw/zinc/27/53/30/195275330.db2.gz AEQSUBPTXMLOLH-UHFFFAOYSA-N 1 0 470.411 3.549 50 0 JHAARO CCn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CC[NH+](C5CCCCC5)CC4)C3)ccc21 ZINC000021937792 195337424 /nfs/dbraw/zinc/33/74/24/195337424.db2.gz DSYLXTRYOPDMCA-JOCHJYFZSA-N 1 0 486.682 3.539 50 0 JHAARO CC[NH+]1CCN(c2ccc(F)cc2[C@H](C)NC(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)CC1 ZINC000058157834 195367683 /nfs/dbraw/zinc/36/76/83/195367683.db2.gz RNEYAZKZZXXBLU-AWEZNQCLSA-N 1 0 475.952 3.835 50 0 JHAARO COc1ccc(CCN2C[C@@H](C(=O)Nc3ccc(C[NH+]4CCC(C)CC4)cc3)CC2=O)cc1OC ZINC000059411485 195399088 /nfs/dbraw/zinc/39/90/88/195399088.db2.gz CBDJNMYUKZJLNM-QHCPKHFHSA-N 1 0 479.621 3.965 50 0 JHAARO CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccccc1)[NH2+][C@]21c2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000096299590 130053155 /nfs/dbraw/zinc/05/31/55/130053155.db2.gz VZVLDZHHXJSNSA-DSZDGCDSSA-N 1 0 485.971 3.528 50 0 JHAARO CCCCN(C)C(=O)c1cc(NS(=O)(=O)c2c(C)cc(C)cc2C)ccc1N1CC[NH2+]CC1 ZINC000033121303 520391992 /nfs/dbraw/zinc/39/19/92/520391992.db2.gz FHIBRDHLLICSMH-UHFFFAOYSA-N 1 0 472.655 3.694 50 0 JHAARO CCCCN(C)C(=O)c1cc(NS(=O)(=O)c2cc(C)c(C)cc2C)ccc1N1CC[NH2+]CC1 ZINC000033121256 520393216 /nfs/dbraw/zinc/39/32/16/520393216.db2.gz ZLDKNZUXXSROFE-UHFFFAOYSA-N 1 0 472.655 3.694 50 0 JHAARO CCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C(C)C)cc2)c1 ZINC000033033393 520551930 /nfs/dbraw/zinc/55/19/30/520551930.db2.gz PYMLTGSFXHNZKU-UHFFFAOYSA-N 1 0 458.628 3.502 50 0 JHAARO CC[NH+](CC)CCCn1c(SCC(=O)NCCc2ccccc2C)nc2ccccc2c1=O ZINC000024144403 520638501 /nfs/dbraw/zinc/63/85/01/520638501.db2.gz WQUIKJCZGREYNG-UHFFFAOYSA-N 1 0 466.651 3.888 50 0 JHAARO CC[NH+](CC)CCNC(=O)CC1CCN(C(=O)c2sc(-c3ccc(F)cc3)nc2C)CC1 ZINC000065006850 520667710 /nfs/dbraw/zinc/66/77/10/520667710.db2.gz OOXKFKBGSGGQSN-UHFFFAOYSA-N 1 0 460.619 3.958 50 0 JHAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 ZINC000012508037 520682267 /nfs/dbraw/zinc/68/22/67/520682267.db2.gz HDAIFVDRTGXBSC-UHFFFAOYSA-N 1 0 494.617 3.811 50 0 JHAARO CCOC(=O)[C@@H]1CCC[N@H+](Cc2cc3ccc(OC)cc3n(Cc3ccccc3F)c2=O)C1 ZINC000014885498 521115973 /nfs/dbraw/zinc/11/59/73/521115973.db2.gz QNQCUJVZHNIBTF-HXUWFJFHSA-N 1 0 452.526 3.973 50 0 JHAARO CCOc1ccccc1C[N@H+]1CCc2nnc([C@@H](CC(C)C)NC(=O)c3ccc(COC)o3)n2CC1 ZINC000014966568 521486088 /nfs/dbraw/zinc/48/60/88/521486088.db2.gz VWOOMKOIUFUFAO-JOCHJYFZSA-N 1 0 495.624 3.992 50 0 JHAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cnn(-c3ccc(F)cc3)c1)CC2 ZINC000014749890 521525668 /nfs/dbraw/zinc/52/56/68/521525668.db2.gz NYPJZGZEAGJJFF-UHFFFAOYSA-N 1 0 487.579 3.798 50 0 JHAARO C=C1C(N2CCC(C(=O)NCC[NH+](CCC)CCC)CC2)=NS(=O)(=O)C1c1ccc(C)c(C)c1 ZINC000008912014 521647141 /nfs/dbraw/zinc/64/71/41/521647141.db2.gz AYXWYSNJKGLAMD-UHFFFAOYSA-N 1 0 488.698 3.727 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nccn3-c3cccc(OC)c3)cc2)CC1 ZINC000012507181 521698645 /nfs/dbraw/zinc/69/86/45/521698645.db2.gz WTVTXGZZLPXGAZ-UHFFFAOYSA-N 1 0 451.596 3.754 50 0 JHAARO C[NH+](C)CCNC(=O)c1coc(CN(Cc2ccoc2)Cc2cccc(C(F)(F)F)c2)n1 ZINC000036065485 521788044 /nfs/dbraw/zinc/78/80/44/521788044.db2.gz FSALLDIAXVEFOL-UHFFFAOYSA-N 1 0 450.461 3.780 50 0 JHAARO COCCn1c(C)cc(O)c([C@H](c2ccc(C)cc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1=O ZINC000022697760 522064322 /nfs/dbraw/zinc/06/43/22/522064322.db2.gz KNLKTSVFKDPLNC-SANMLTNESA-N 1 0 465.569 3.868 50 0 JHAARO COC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)CC(C)C ZINC000036308905 522399671 /nfs/dbraw/zinc/39/96/71/522399671.db2.gz JQXKBJAXEKUDGA-UGKGYDQZSA-N 1 0 481.058 3.872 50 0 JHAARO COC[C@@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000036309525 522401359 /nfs/dbraw/zinc/40/13/59/522401359.db2.gz ASSOXEGVBQNBGJ-XUZZJYLKSA-N 1 0 474.667 3.917 50 0 JHAARO COc1cc(C[NH2+]CCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl ZINC000008590847 522452827 /nfs/dbraw/zinc/45/28/27/522452827.db2.gz KXDJVDYBKKOCNE-UHFFFAOYSA-N 1 0 454.383 3.986 50 0 JHAARO C[N@H+](CCCNc1nc(CN2CCOCC2)nc2sc3c(c21)CCC3)Cc1ccccc1 ZINC000023935959 522772926 /nfs/dbraw/zinc/77/29/26/522772926.db2.gz FSFWUQSDDZHQAE-UHFFFAOYSA-N 1 0 451.640 3.946 50 0 JHAARO COc1cc(OC)c(C[NH+]2CCC3(CC[C@@H](CNC(=O)c4cccc(F)c4)O3)CC2)c(OC)c1 ZINC000014883012 522793215 /nfs/dbraw/zinc/79/32/15/522793215.db2.gz OJTMBCSBGVXUJX-FQEVSTJZSA-N 1 0 472.557 3.795 50 0 JHAARO COCc1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)o1 ZINC000014749008 522972319 /nfs/dbraw/zinc/97/23/19/522972319.db2.gz STULOVADBWNRNM-UHFFFAOYSA-N 1 0 488.588 3.863 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1ccsc1)CC2 ZINC000014744118 523290298 /nfs/dbraw/zinc/29/02/98/523290298.db2.gz DFKTYFLEJWQGRL-UHFFFAOYSA-N 1 0 457.596 3.592 50 0 JHAARO COc1ccc(/C=C/C[N@H+]2CCc3nnc([C@@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 ZINC000014881924 523404455 /nfs/dbraw/zinc/40/44/55/523404455.db2.gz RWYWSTOEKANYGB-REMYHPOOSA-N 1 0 467.520 3.627 50 0 JHAARO C[N@H+](Cc1nc(-c2ccccc2)no1)C1CCN(c2ccc(C(=O)N3CCC[C@H](CO)C3)cc2)CC1 ZINC000014969835 523547015 /nfs/dbraw/zinc/54/70/15/523547015.db2.gz XJCRTJDJKLQFAB-NRFANRHFSA-N 1 0 489.620 3.682 50 0 JHAARO COCC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)[C@@H](C)C(C)(C)O ZINC000036310241 523649738 /nfs/dbraw/zinc/64/97/38/523649738.db2.gz NNRJFUMDJMRWMN-SIKLNZKXSA-N 1 0 460.640 3.669 50 0 JHAARO CN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)[C@@H]1c1cccs1 ZINC000020507873 523737435 /nfs/dbraw/zinc/73/74/35/523737435.db2.gz NBGXONBKYDIMSE-UIOOFZCWSA-N 1 0 488.657 3.593 50 0 JHAARO COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C3CC[NH+](C(C)C)CC3)CC2=O)cc1 ZINC000014740565 524041020 /nfs/dbraw/zinc/04/10/20/524041020.db2.gz IQCNRNMQKRMGGZ-SANMLTNESA-N 1 0 483.628 3.937 50 0 JHAARO CN(C(=O)C[NH+](C)C)[C@H](Cc1ccccc1)C1CCN(C(=O)/C(F)=C/c2ccccc2)CC1 ZINC000012281873 524041649 /nfs/dbraw/zinc/04/16/49/524041649.db2.gz OBTKPFBWWLEMGQ-IURUZKCNSA-N 1 0 451.586 3.867 50 0 JHAARO C[C@@H]1CCCCN1C(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cnc1N1CC[NH2+]CC1 ZINC000035514006 524094232 /nfs/dbraw/zinc/09/42/32/524094232.db2.gz OCRWFCPQFOELLF-LJQANCHMSA-N 1 0 499.681 3.604 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCCCCC3)ccc2N2CC[NH2+]CC2)c(C)c1 ZINC000033033636 524322619 /nfs/dbraw/zinc/32/26/19/524322619.db2.gz GGUQQAYTAZTSAJ-UHFFFAOYSA-N 1 0 484.666 3.838 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)C3CCN(c4nc5ccccc5[nH]4)CC3)C[C@H]2C)c1 ZINC000033071063 524556647 /nfs/dbraw/zinc/55/66/47/524556647.db2.gz ZKUZPNSGTVECBC-JOCHJYFZSA-N 1 0 474.653 3.805 50 0 JHAARO COc1ccc(OC)c(CNC(=S)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)c1 ZINC000020153873 524836456 /nfs/dbraw/zinc/83/64/56/524836456.db2.gz SFJQYBQYWDQHTP-UHFFFAOYSA-N 1 0 465.623 3.799 50 0 JHAARO Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)cc2)ccc1F ZINC000012520891 525419946 /nfs/dbraw/zinc/41/99/46/525419946.db2.gz WNVKPOUWLLGNSR-HSZRJFAPSA-N 1 0 455.555 3.968 50 0 JHAARO Cc1ccccc1[S@@](=O)Cc1ccc(C(=O)NCCCN2CCC([NH+]3CCCCC3)CC2)o1 ZINC000020514661 525451714 /nfs/dbraw/zinc/45/17/14/525451714.db2.gz UWMXUKIFWBYJDE-MGBGTMOVSA-N 1 0 471.667 3.966 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC3([NH+](C)C)CCCCC3)cc2)cc1 ZINC000008860849 525500199 /nfs/dbraw/zinc/50/01/99/525500199.db2.gz MUTBZESEASRXKH-UHFFFAOYSA-N 1 0 473.639 3.580 50 0 JHAARO Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC[C@H](c2ccco2)[NH+]2CCCCC2)cc1 ZINC000027496805 525582675 /nfs/dbraw/zinc/58/26/75/525582675.db2.gz WOQHDLROTFOYQO-FCHUYYIVSA-N 1 0 461.628 3.624 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCCCCC3)c2)cc1Cl ZINC000033121313 525607056 /nfs/dbraw/zinc/60/70/56/525607056.db2.gz UXFBYRKYTSXVHT-UHFFFAOYSA-N 1 0 491.057 3.875 50 0 JHAARO COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC1CCCCCC1)N(CC[NH+]1CCCC1)C3=O ZINC000021857987 525642881 /nfs/dbraw/zinc/64/28/81/525642881.db2.gz FFQDCVMWJXMMGI-MHZLTWQESA-N 1 0 466.626 3.799 50 0 JHAARO CSC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1 ZINC000014732863 525684292 /nfs/dbraw/zinc/68/42/92/525684292.db2.gz LPGRYCICSJWPGU-FQEVSTJZSA-N 1 0 452.624 3.675 50 0 JHAARO Cc1c(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCc2ccccc2)cnn1C ZINC000014742784 525704252 /nfs/dbraw/zinc/70/42/52/525704252.db2.gz JNBDJMPRCFBIKP-UHFFFAOYSA-N 1 0 471.605 3.770 50 0 JHAARO Cc1c2cnn(CC(=O)NCCC[NH+]3CCCCCC3)c(=O)c2c(C)n1Cc1ccc(C)cc1 ZINC000020417160 525992757 /nfs/dbraw/zinc/99/27/57/525992757.db2.gz AIYSQPAKJQQGSO-UHFFFAOYSA-N 1 0 463.626 3.554 50 0 JHAARO Cc1c2cnn(CC(=O)N3CCC([NH+]4CCCCC4)CC3)c(=O)c2c(C)n1Cc1ccccc1Cl ZINC000020417628 525994487 /nfs/dbraw/zinc/99/44/87/525994487.db2.gz STMNOKIRKOFVOI-UHFFFAOYSA-N 1 0 496.055 3.993 50 0 JHAARO O=C(NCC[NH+]1CCC(c2ccccc2)CC1)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O ZINC000012453922 526300938 /nfs/dbraw/zinc/30/09/38/526300938.db2.gz FPDPULSMAJPAKZ-UHFFFAOYSA-N 1 0 490.648 3.855 50 0 JHAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)C1CCN(c2ccc(N3CCCCC3)nn2)CC1 ZINC000033256204 526301794 /nfs/dbraw/zinc/30/17/94/526301794.db2.gz IPGVOIWBBDDIMA-UHFFFAOYSA-N 1 0 490.696 3.754 50 0 JHAARO O=C([C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1)N1CCC([NH+]2CCCCC2)CC1 ZINC000035455166 526538764 /nfs/dbraw/zinc/53/87/64/526538764.db2.gz DNEYZGIULJLWEP-NRFANRHFSA-N 1 0 451.590 3.976 50 0 JHAARO Cc1nc(-c2ccc(C)c(S(=O)(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)c2)no1 ZINC000033086435 526566661 /nfs/dbraw/zinc/56/66/61/526566661.db2.gz MMJWWFQCYGLEOS-UHFFFAOYSA-N 1 0 458.559 3.683 50 0 JHAARO Cn1c2ccc([C@@H](O)COc3ccc(C[NH2+]C4C5CC6CC(C5)CC4C6)cc3)cc2n(C)c1=O ZINC000016363893 527106711 /nfs/dbraw/zinc/10/67/11/527106711.db2.gz RKRBNBMVSNBXGG-ZYWIIUOJSA-N 1 0 461.606 3.904 50 0 JHAARO O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CC[N@@H+](Cc1cccc3ccccc31)CC2 ZINC000014883048 527231988 /nfs/dbraw/zinc/23/19/88/527231988.db2.gz MDZXUUXNFSSHOX-UHFFFAOYSA-N 1 0 457.553 3.530 50 0 JHAARO Cn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CC(c1ccccc1)c1ccccc1)C2 ZINC000014745057 527542282 /nfs/dbraw/zinc/54/22/82/527542282.db2.gz LBALJQHRJBUMBD-QFIPXVFZSA-N 1 0 460.647 3.888 50 0 JHAARO COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)NCc2ccccc2)cc(OC)c1OC ZINC000002107233 554047040 /nfs/dbraw/zinc/04/70/40/554047040.db2.gz SGGYYSCWAPCMGF-MAFNXUKGSA-N 1 0 468.594 3.697 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccccc1F ZINC000004799428 554481362 /nfs/dbraw/zinc/48/13/62/554481362.db2.gz JTQYAVUALUXEBI-RPBOFIJWSA-N 1 0 485.600 3.992 50 0 JHAARO Cn1c(C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)cc2c1c1ccccc1n(C)c2=O ZINC000006577724 554553398 /nfs/dbraw/zinc/55/33/98/554553398.db2.gz FOQIDWRIGLTMJC-UHFFFAOYSA-N 1 0 492.023 3.626 50 0 aggregator JHAARO Cc1oc(-c2ccccc2C)nc1CS(=O)(=O)CC(=O)NCCC[N@H+]1[C@H](C)CCC[C@@H]1C ZINC000006578097 554554086 /nfs/dbraw/zinc/55/40/86/554554086.db2.gz NBXBWBXEBMGWHT-KDURUIRLSA-N 1 0 461.628 3.642 50 0 JHAARO COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1 ZINC000008856864 554752963 /nfs/dbraw/zinc/75/29/63/554752963.db2.gz STCFINHHCXKXIR-LADGPHEKSA-N 1 0 452.595 3.906 50 0 JHAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000008917921 554813589 /nfs/dbraw/zinc/81/35/89/554813589.db2.gz MFEBZGVGGHPYMT-MGPYLOASSA-N 1 0 460.014 3.908 50 0 biogenic JHAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)Cn1ncc2c3ccccc3n(Cc3c(C)cc(C)cc3C)c2c1=O ZINC000008933290 554827126 /nfs/dbraw/zinc/82/71/26/554827126.db2.gz WZBJOTRFBLKGCG-JOCHJYFZSA-N 1 0 485.632 3.925 50 0 JHAARO O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)NCC[NH+]1CCCCCC1 ZINC000008933499 554827588 /nfs/dbraw/zinc/82/75/88/554827588.db2.gz BUTURXOXDYBWDG-UHFFFAOYSA-N 1 0 475.568 3.531 50 0 JHAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(Cl)cc2)CC1 ZINC000008965821 554840963 /nfs/dbraw/zinc/84/09/63/554840963.db2.gz ZKGSPUVKAYSPTK-UHFFFAOYSA-N 1 0 491.057 3.909 50 0 JHAARO CCCn1c2ccccc2c2cnn(CC(=O)NCC[N@H+](Cc3ccccc3)C(C)C)c(=O)c21 ZINC000009153455 554943209 /nfs/dbraw/zinc/94/32/09/554943209.db2.gz WVRBDGBSLCEBIJ-UHFFFAOYSA-N 1 0 459.594 3.788 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 ZINC000009211245 554980992 /nfs/dbraw/zinc/98/09/92/554980992.db2.gz AKNCSJRKGWTDMR-NRFANRHFSA-N 1 0 467.662 3.540 50 0 JHAARO COc1ccc(C[NH2+]Cc2cccn2-c2nnc(N3CCN(Cc4ccccc4)CC3)s2)cc1 ZINC000009265749 555041628 /nfs/dbraw/zinc/04/16/28/555041628.db2.gz ZFYLJJSEEKDUKX-UHFFFAOYSA-N 1 0 474.634 3.949 50 0 JHAARO CC[N@H+](CCCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1)Cc1ccccc1 ZINC000009265730 555041695 /nfs/dbraw/zinc/04/16/95/555041695.db2.gz ZPOLPCLCWAQYMT-UHFFFAOYSA-N 1 0 452.628 3.574 50 0 JHAARO CN(CC(=O)Nc1cc(Cl)ccc1N1CC[NH+](C)CC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000009469748 555252578 /nfs/dbraw/zinc/25/25/78/555252578.db2.gz ZJAAKDCPAJSKCY-UHFFFAOYSA-N 1 0 487.025 3.504 50 0 JHAARO COc1cc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000009469872 555253181 /nfs/dbraw/zinc/25/31/81/555253181.db2.gz CKWNWBUHZUJVQS-UHFFFAOYSA-N 1 0 492.551 3.856 50 0 JHAARO COc1ccc([C@@H](CNC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)[NH+]2CCCCC2)cc1 ZINC000009501144 555285705 /nfs/dbraw/zinc/28/57/05/555285705.db2.gz ACYHLEQUKWTUEL-AREMUKBSSA-N 1 0 499.677 3.756 50 0 JHAARO O=c1cc(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc2ccc(Br)cn12 ZINC000009512165 555301913 /nfs/dbraw/zinc/30/19/13/555301913.db2.gz BKFCSCNNMIUVMB-SFHVURJKSA-N 1 0 456.340 3.955 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)c3ccc4c(c3)NC(=O)[C@H]3CCCCN43)CC2)c1 ZINC000009528781 555322543 /nfs/dbraw/zinc/32/25/43/555322543.db2.gz VXAHNFOHHNPKQU-RUZDIDTESA-N 1 0 475.637 3.557 50 0 JHAARO O=C(NCc1ccc2c(c1)OCO2)c1nnc(-c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)o1 ZINC000013364280 555388270 /nfs/dbraw/zinc/38/82/70/555388270.db2.gz BNPJNHSNQHBGPB-UHFFFAOYSA-N 1 0 468.513 3.954 50 0 JHAARO C[NH+](C)C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccc1 ZINC000009689816 555416678 /nfs/dbraw/zinc/41/66/78/555416678.db2.gz ACBACRMWLKSQKF-HSZRJFAPSA-N 1 0 495.601 3.681 50 0 JHAARO Cc1cc2nc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2cc1C ZINC000009708055 555432825 /nfs/dbraw/zinc/43/28/25/555432825.db2.gz PNCZYUJQLHIBKD-UHFFFAOYSA-N 1 0 486.663 3.906 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)[NH+]2CCCC2)cc1 ZINC000009739786 555471375 /nfs/dbraw/zinc/47/13/75/555471375.db2.gz FRKDJSJCFKLVHB-RUZDIDTESA-N 1 0 468.557 3.961 50 0 JHAARO CC[NH+](CC)CCn1c2c(c(SCC(=O)Nc3nc4ccc(C)cc4s3)nc1=O)CCC2 ZINC000009745586 555477049 /nfs/dbraw/zinc/47/70/49/555477049.db2.gz JHIUXPLZLVCODS-UHFFFAOYSA-N 1 0 471.652 3.723 50 0 JHAARO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3C[NH+]3CCCC3)CC2)cc1C ZINC000009779290 555498358 /nfs/dbraw/zinc/49/83/58/555498358.db2.gz HXGINWGIUAEGPF-UHFFFAOYSA-N 1 0 469.651 3.616 50 0 JHAARO CCOc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3ccc(OC)c(OC)c3OC)CC2)CC1 ZINC000009849554 555551478 /nfs/dbraw/zinc/55/14/78/555551478.db2.gz QKSJXWRXIPOHCY-UHFFFAOYSA-N 1 0 497.636 3.672 50 0 JHAARO CCc1ccc(OCCOC[C@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000019938644 555556903 /nfs/dbraw/zinc/55/69/03/555556903.db2.gz KKKQZAIYKRXHMH-JOCHJYFZSA-N 1 0 452.517 3.846 50 0 JHAARO CC[NH+](CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2cc3c(cc2s1)OCO3 ZINC000010066873 555614092 /nfs/dbraw/zinc/61/40/92/555614092.db2.gz IICLDGGLOCAQOZ-UHFFFAOYSA-N 1 0 455.536 3.785 50 0 JHAARO C[NH+](C)CCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 ZINC000013770561 555614587 /nfs/dbraw/zinc/61/45/87/555614587.db2.gz PMYMURYDKVYDQE-UHFFFAOYSA-N 1 0 459.641 3.581 50 0 JHAARO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CC[NH+](C2CCCCC2)CC1 ZINC000020065275 555625321 /nfs/dbraw/zinc/62/53/21/555625321.db2.gz VSWYPKYTACIVDI-UHFFFAOYSA-N 1 0 456.587 3.632 50 0 JHAARO C[C@@H]1CN(c2nc3ccccc3nc2SCC(=O)N2CC[NH+](C3CCCCC3)CC2)C[C@H](C)O1 ZINC000020069373 555626242 /nfs/dbraw/zinc/62/62/42/555626242.db2.gz URPWXFDJSAFAIT-BGYRXZFFSA-N 1 0 483.682 3.812 50 0 JHAARO CCNC(=O)C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000013879924 555638550 /nfs/dbraw/zinc/63/85/50/555638550.db2.gz KDHFOQDIKSDQMN-DEOSSOPVSA-N 1 0 496.652 3.609 50 0 JHAARO CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3C[NH+]3CCCCC3)CC2)cc1 ZINC000010281209 555672587 /nfs/dbraw/zinc/67/25/87/555672587.db2.gz NOFCICKZNIGNPM-UHFFFAOYSA-N 1 0 497.661 3.592 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)N3CCN(c4ccccc4)CC3)cc12 ZINC000020153706 555672991 /nfs/dbraw/zinc/67/29/91/555672991.db2.gz FTVGDPUVNZTDFY-UHFFFAOYSA-N 1 0 460.651 3.814 50 0 JHAARO COc1cccc(C2=NN(C(=O)C[NH2+]CCO)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1 ZINC000010435198 555709949 /nfs/dbraw/zinc/70/99/49/555709949.db2.gz WSYSORJHOQTQPQ-MHZLTWQESA-N 1 0 495.583 3.808 50 0 JHAARO CC[NH+](CC)[C@H](CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1 ZINC000014196455 555728988 /nfs/dbraw/zinc/72/89/88/555728988.db2.gz KGCYSEWZJXAUQO-LJQANCHMSA-N 1 0 489.546 3.559 50 0 JHAARO COc1ccc(-n2c3ccccc3nc(CCC(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)c2=O)cc1 ZINC000014227809 555735488 /nfs/dbraw/zinc/73/54/88/555735488.db2.gz JPSBXVWKPDLGGY-QFIPXVFZSA-N 1 0 482.584 3.718 50 0 JHAARO CC1(C)CC(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)CC(C)(C)[NH2+]1 ZINC000010818142 555742094 /nfs/dbraw/zinc/74/20/94/555742094.db2.gz RGAJWRAKKFIORL-UHFFFAOYSA-N 1 0 450.421 3.727 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 ZINC000014242420 555744337 /nfs/dbraw/zinc/74/43/37/555744337.db2.gz WPDRWMBHPITDSJ-FQEVSTJZSA-N 1 0 478.574 3.574 50 0 JHAARO Cc1ccccc1[C@@H]1CCN(CC[NH2+]C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)C1 ZINC000020351082 555779984 /nfs/dbraw/zinc/77/99/84/555779984.db2.gz UXAFMOXRLDNXTD-RUZDIDTESA-N 1 0 476.665 3.515 50 0 JHAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)C1CCN(C(=O)c2cccs2)CC1 ZINC000011556656 555787278 /nfs/dbraw/zinc/78/72/78/555787278.db2.gz NVRFXJQMYPNIPC-UHFFFAOYSA-N 1 0 453.612 3.931 50 0 JHAARO C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CC[N@@H+](Cc1ccccc1-c1ccco1)CC2 ZINC000011782614 555813393 /nfs/dbraw/zinc/81/33/93/555813393.db2.gz FCJGJLSUQRQIDK-HXUWFJFHSA-N 1 0 471.561 3.853 50 0 JHAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc1 ZINC000014513860 555816298 /nfs/dbraw/zinc/81/62/98/555816298.db2.gz NRFVDRHDEZEQKD-UHFFFAOYSA-N 1 0 471.501 3.552 50 0 JHAARO C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)CN2Cc2ccc(F)cc2F)CC1 ZINC000011784920 555817018 /nfs/dbraw/zinc/81/70/18/555817018.db2.gz YERXNTQZGLNLBK-XXBNENTESA-N 1 0 485.604 3.740 50 0 JHAARO Cc1c2c(nn1-c1ccccc1)c(N1CCC(C(=O)NCC[NH+]3CCCCCC3)CC1)nnc2C ZINC000020564179 555817005 /nfs/dbraw/zinc/81/70/05/555817005.db2.gz OFQTXWGNDOWVDM-UHFFFAOYSA-N 1 0 475.641 3.641 50 0 JHAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc32)CC1 ZINC000020564313 555817340 /nfs/dbraw/zinc/81/73/40/555817340.db2.gz OCSOOMINOLRHGB-QHCPKHFHSA-N 1 0 475.641 3.558 50 0 JHAARO COc1cccc(OC)c1C[NH+]1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CC(C)C ZINC000014531242 555818328 /nfs/dbraw/zinc/81/83/28/555818328.db2.gz QVICFTKCDGTRTP-UHFFFAOYSA-N 1 0 466.582 3.554 50 0 JHAARO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1cc3ccccc3s1)CC2 ZINC000014533447 555821618 /nfs/dbraw/zinc/82/16/18/555821618.db2.gz JIIVINICZSAJCV-UHFFFAOYSA-N 1 0 464.591 3.742 50 0 JHAARO COc1cccc(CN2C(=O)N(CCC(C)C)C3(CC[NH+](Cc4ccc(CO)o4)CC3)C2=O)c1 ZINC000014533308 555821738 /nfs/dbraw/zinc/82/17/38/555821738.db2.gz SZTZHFHDHLWKHL-UHFFFAOYSA-N 1 0 469.582 3.626 50 0 JHAARO O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 ZINC000020572238 555823645 /nfs/dbraw/zinc/82/36/45/555823645.db2.gz XHRDLHFNGOLTQE-NLJXWPIHSA-N 1 0 496.954 3.989 50 0 JHAARO COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3cc(CC(C)C)n[nH]3)CC2)[C@H]1O ZINC000011789558 555824587 /nfs/dbraw/zinc/82/45/87/555824587.db2.gz BAEIGLFVSQOMDG-SXOMAYOGSA-N 1 0 488.632 3.996 50 0 JHAARO CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH+]1CCN(c3cc(Cl)ccc3C)CC1)C2 ZINC000014535656 555824680 /nfs/dbraw/zinc/82/46/80/555824680.db2.gz HINWLTVRROQMES-HXUWFJFHSA-N 1 0 456.034 3.780 50 0 JHAARO COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](CC[C@H](C)c1ccc(C)o1)CC2 ZINC000014538045 555827726 /nfs/dbraw/zinc/82/77/26/555827726.db2.gz FDDYESZINKCZMW-NRFANRHFSA-N 1 0 482.625 3.855 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1c(F)cccc1Cl)CC2 ZINC000014539920 555830006 /nfs/dbraw/zinc/83/00/06/555830006.db2.gz UIAOJOHTCJRHFE-UHFFFAOYSA-N 1 0 489.975 3.933 50 0 JHAARO O=C1N(CCCc2cccnc2)C(=O)C2(CC[NH+](Cc3ccc(CO)o3)CC2)N1Cc1ccccc1 ZINC000014542471 555833372 /nfs/dbraw/zinc/83/33/72/555833372.db2.gz FBFWGISEOKXEGT-UHFFFAOYSA-N 1 0 488.588 3.599 50 0 JHAARO Cc1nonc1C[NH2+][C@@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 ZINC000020601228 555842113 /nfs/dbraw/zinc/84/21/13/555842113.db2.gz ZDNKYUIFBASYCJ-OAHLLOKOSA-N 1 0 455.971 3.693 50 0 JHAARO CCC1(CC)C[C@@H]1C(=O)N1CCC(Oc2ccc(C(=O)NCC[NH+](C)C)cc2Cl)CC1 ZINC000011873978 555847951 /nfs/dbraw/zinc/84/79/51/555847951.db2.gz FXMJYQYHIIROEM-LJQANCHMSA-N 1 0 450.023 3.828 50 0 JHAARO Cc1oc(-c2cccc(NC(=O)[C@@H]3CCC[N@@H+](C)C3)c2)nc1CNC(=O)Cc1ccc2c(c1)OCO2 ZINC000011881012 555849270 /nfs/dbraw/zinc/84/92/70/555849270.db2.gz AXDIEZGHEJSARW-HXUWFJFHSA-N 1 0 490.560 3.518 50 0 JHAARO Cn1cc(C[N@H+](C)Cc2ccc(OC3CCN(C(=O)[C@H]4CCOC(C)(C)C4)CC3)cc2)cn1 ZINC000015072030 555871086 /nfs/dbraw/zinc/87/10/86/555871086.db2.gz MMSUMSCUBBQMMB-QFIPXVFZSA-N 1 0 454.615 3.627 50 0 JHAARO COc1cc(C[C@@H]2CC(C[NH2+]CCc3c[nH]c4ccc(C)cc34)=NO2)c(OC)c2c1OCO2 ZINC000015085828 555875137 /nfs/dbraw/zinc/87/51/37/555875137.db2.gz RPPSDNGAZLERCV-LJQANCHMSA-N 1 0 451.523 3.742 50 0 JHAARO COc1cccc(CNc2ncnc3sc(C(=O)N4CCC([N@@H+]5CCC[C@@H](O)C5)CC4)c(C)c32)c1 ZINC000011996109 555878170 /nfs/dbraw/zinc/87/81/70/555878170.db2.gz RXVNJDQJVNIRDM-HXUWFJFHSA-N 1 0 495.649 3.682 50 0 JHAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000015306501 555895359 /nfs/dbraw/zinc/89/53/59/555895359.db2.gz ASANFQYZKSHHKR-AIKBEYBBSA-N 1 0 497.620 3.959 50 0 JHAARO Cc1nc(C(=O)NC[C@@H]2CCC3(CC[NH+](Cc4cc5c(cc4Cl)OCO5)CC3)O2)cs1 ZINC000012099562 555907030 /nfs/dbraw/zinc/90/70/30/555907030.db2.gz CFVVEXHXVAEIHI-INIZCTEOSA-N 1 0 463.987 3.777 50 0 JHAARO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2cccc(Oc4ccccc4)c2)CC3)o1 ZINC000012150197 555922236 /nfs/dbraw/zinc/92/22/36/555922236.db2.gz RDFHGSVJNSGACF-UHFFFAOYSA-N 1 0 487.560 3.798 50 0 JHAARO C[NH+](C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)C3(C)CCCCC3)CC2)C1=O ZINC000012164335 555932305 /nfs/dbraw/zinc/93/23/05/555932305.db2.gz NLUKZLGFHOXIIL-NDEPHWFRSA-N 1 0 482.669 3.680 50 0 JHAARO COc1cccc(C(=O)N[C@H](C)c2nnc3n2CC[N@@H+](Cc2ccc(OC(C)C)cc2)CC3)c1 ZINC000012190320 555937448 /nfs/dbraw/zinc/93/74/48/555937448.db2.gz WTXYOCIVTKWOJF-LJQANCHMSA-N 1 0 463.582 3.623 50 0 JHAARO CC[C@]1(C2CC[NH+](Cc3ccc(OC)c(C)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000012191193 555938452 /nfs/dbraw/zinc/93/84/52/555938452.db2.gz DYMFLIWAYQRZQY-HHHXNRCGSA-N 1 0 479.577 3.845 50 0 JHAARO O=C1C[C@@H]([NH2+]C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1Cc1ccccc1 ZINC000012376399 555964100 /nfs/dbraw/zinc/96/41/00/555964100.db2.gz DSSHOGYJNLUBJJ-GOSISDBHSA-N 1 0 466.891 3.640 50 0 JHAARO COC(=O)c1cc(NC(=O)c2cnn(-c3ccc(C)cc3C)c2C2CC[NH2+]CC2)cc(C(=O)OC)c1 ZINC000015727109 555966198 /nfs/dbraw/zinc/96/61/98/555966198.db2.gz VUVPULMVYSXCGA-UHFFFAOYSA-N 1 0 490.560 3.782 50 0 JHAARO Cc1oc2nc(C)nc(N3CCOCC3)c2c1C(=O)NCC1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000015727886 555967077 /nfs/dbraw/zinc/96/70/77/555967077.db2.gz SUDOANUOMPHHQO-UHFFFAOYSA-N 1 0 498.027 3.972 50 0 JHAARO Cc1ccccc1C[NH+]1CCN([C@H](C)C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000022919038 555972848 /nfs/dbraw/zinc/97/28/48/555972848.db2.gz DOCHMKWJPIMDLO-LJQANCHMSA-N 1 0 476.543 3.617 50 0 JHAARO O=C(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000012389880 555973041 /nfs/dbraw/zinc/97/30/41/555973041.db2.gz XCNXOTNAXGJJEG-UHFFFAOYSA-N 1 0 473.602 3.598 50 0 JHAARO C[C@H]1CSc2ccc(S(=O)(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)cc2NC1=O ZINC000015731195 555973977 /nfs/dbraw/zinc/97/39/77/555973977.db2.gz NTPWHBQPOAYFGA-INIZCTEOSA-N 1 0 477.627 3.697 50 0 JHAARO C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CN2CC[NH+](Cc3cccc4ccccc43)CC2)C1=O ZINC000022921808 555975475 /nfs/dbraw/zinc/97/54/75/555975475.db2.gz QKSSEJYBTKMWEZ-SANMLTNESA-N 1 0 464.516 3.660 50 0 JHAARO Cc1oc2cc(OCCN3CC[NH+](CCO)CC3)ccc2c(=O)c1-c1ccc(Br)cc1 ZINC000022933426 555985929 /nfs/dbraw/zinc/98/59/29/555985929.db2.gz RLUIWLBYSBINOC-UHFFFAOYSA-N 1 0 487.394 3.520 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3C)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 ZINC000022946862 555993439 /nfs/dbraw/zinc/99/34/39/555993439.db2.gz AOCILIPWMLJKRK-SANMLTNESA-N 1 0 476.621 3.716 50 0 JHAARO COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccs3)[NH+](C)C)c2)cc1 ZINC000012526313 555994729 /nfs/dbraw/zinc/99/47/29/555994729.db2.gz VIGBMHHZXKLXBQ-HXUWFJFHSA-N 1 0 459.593 3.590 50 0 JHAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(C)c2)CC1 ZINC000012527698 555996294 /nfs/dbraw/zinc/99/62/94/555996294.db2.gz PZYPSMXTTSIHSR-UHFFFAOYSA-N 1 0 470.639 3.564 50 0 JHAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(Cl)c2)CC1 ZINC000012527697 555996376 /nfs/dbraw/zinc/99/63/76/555996376.db2.gz FABZWTXVYMQDRK-UHFFFAOYSA-N 1 0 491.057 3.909 50 0 JHAARO Cc1nn(-c2ccc(C)cc2)c2c1nc(CCC(=O)Nc1ccc(C[NH+]3CCCC3)cc1)c(=O)n2C ZINC000015779922 555998801 /nfs/dbraw/zinc/99/88/01/555998801.db2.gz QNJVHUHELMEFSI-UHFFFAOYSA-N 1 0 484.604 3.903 50 0 JHAARO C[C@@H]([NH2+][C@H](C)c1ccc(-n2ccnc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012532438 556002650 /nfs/dbraw/zinc/00/26/50/556002650.db2.gz YLAWPHFNAPVCBL-WOJBJXKFSA-N 1 0 481.622 3.725 50 0 JHAARO Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](C(C)C)[NH+](C)C)c2)c1 ZINC000023055244 556003229 /nfs/dbraw/zinc/00/32/29/556003229.db2.gz XLRTWXLEORDBHM-FQEVSTJZSA-N 1 0 482.444 3.874 50 0 JHAARO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000012557131 556044551 /nfs/dbraw/zinc/04/45/51/556044551.db2.gz FAQZFLNLCOMHCJ-JOCHJYFZSA-N 1 0 453.539 3.631 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCCC[N@@H+]4CCC[C@@H](C)C4)CC3)[nH]c2c1 ZINC000015868686 556046025 /nfs/dbraw/zinc/04/60/25/556046025.db2.gz LOJMUAFEQYXWTO-WOJBJXKFSA-N 1 0 468.642 3.903 50 0 JHAARO CC[NH+]1CCN([C@H]2CCc3c(sc4ncn(CCc5ccccc5Cl)c(=O)c34)C2)CC1 ZINC000023362200 556049270 /nfs/dbraw/zinc/04/92/70/556049270.db2.gz DELKURYAUIVKBV-SFHVURJKSA-N 1 0 457.043 3.849 50 0 JHAARO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCC2([NH+]3CCCCC3)CCCCC2)C1=O ZINC000012569228 556071432 /nfs/dbraw/zinc/07/14/32/556071432.db2.gz MRJQWPUZKSJPAL-MHZLTWQESA-N 1 0 476.621 3.912 50 0 JHAARO CC[NH+]1CCN([C@@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 ZINC000023478439 556074587 /nfs/dbraw/zinc/07/45/87/556074587.db2.gz QVXJWDUUXFMLNY-DEOSSOPVSA-N 1 0 452.986 3.686 50 0 JHAARO COc1ccc(CC[C@]2(C)NC(=O)N(CN3CC[NH+](Cc4cccc5ccccc54)CC3)C2=O)cc1 ZINC000023475373 556074687 /nfs/dbraw/zinc/07/46/87/556074687.db2.gz WIPSSVOBQMFIGI-LJAQVGFWSA-N 1 0 486.616 3.867 50 0 JHAARO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)cc2)cc1 ZINC000015940995 556076024 /nfs/dbraw/zinc/07/60/24/556076024.db2.gz MKMWZABSVQKJDI-DEOSSOPVSA-N 1 0 467.591 3.919 50 0 JHAARO CCc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 ZINC000015957570 556089146 /nfs/dbraw/zinc/08/91/46/556089146.db2.gz ZZJFQBONDSFONH-IDCDSMMUSA-N 1 0 471.601 3.935 50 0 biogenic JHAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015959929 556092470 /nfs/dbraw/zinc/09/24/70/556092470.db2.gz WUDQOZHPNAPWJM-HNFJUSDZSA-N 1 0 499.998 3.854 50 0 biogenic JHAARO O=C1Nc2c(cccc2Cl)[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000015969172 556095042 /nfs/dbraw/zinc/09/50/42/556095042.db2.gz WJHHXTHCLJXEMZ-WYNJNVBPSA-N 1 0 496.954 3.989 50 0 biogenic JHAARO COc1ccc([C@@H](CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)[NH+](C)C)cc1 ZINC000012737725 556106180 /nfs/dbraw/zinc/10/61/80/556106180.db2.gz TXZHMHIBDGYGRH-OAQYLSRUSA-N 1 0 480.565 3.692 50 0 JHAARO Cc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001926 556107161 /nfs/dbraw/zinc/10/71/61/556107161.db2.gz UWFRZUWQZYUDEX-DDOIHHOZSA-N 1 0 456.329 3.733 50 0 JHAARO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016010143 556109426 /nfs/dbraw/zinc/10/94/26/556109426.db2.gz KMKMTPGZUQSQTL-WYNJNVBPSA-N 1 0 451.526 3.833 50 0 JHAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cc(C)cc3Cl)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@@H]21 ZINC000016020420 556113092 /nfs/dbraw/zinc/11/30/92/556113092.db2.gz IJUXZXBGFVOQSS-YDLHNXBPSA-N 1 0 476.042 3.845 50 0 JHAARO CCOC(=O)c1cnn(-c2ccc(C(=O)NC[C@H](c3ccccc3OC)[NH+]3CCCC3)cc2)c1C ZINC000024823766 556156781 /nfs/dbraw/zinc/15/67/81/556156781.db2.gz WCHDMFGFWKEUKZ-XMMPIXPASA-N 1 0 476.577 3.933 50 0 JHAARO COc1ccccc1C(=O)N[C@H](CCSC)C(=O)NC[C@H](c1ccccc1OC)[NH+]1CCCC1 ZINC000012975151 556167232 /nfs/dbraw/zinc/16/72/32/556167232.db2.gz SHQSPODCOAIIQV-FGZHOGPDSA-N 1 0 485.650 3.509 50 0 JHAARO COc1cccc([C@@H](CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)[NH+](C)C)c1 ZINC000013001982 556194928 /nfs/dbraw/zinc/19/49/28/556194928.db2.gz WZJCWACHOKDNFU-OAQYLSRUSA-N 1 0 480.565 3.692 50 0 JHAARO COc1ccccc1[C@H](CNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1)[NH+]1CCCC1 ZINC000025187938 556204703 /nfs/dbraw/zinc/20/47/03/556204703.db2.gz MBGVMXMECLVTAP-QHCPKHFHSA-N 1 0 460.578 3.698 50 0 JHAARO COc1ccc(C(=O)N(C)C2CC[NH+](C)CC2)cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl ZINC000025436233 556215327 /nfs/dbraw/zinc/21/53/27/556215327.db2.gz KGOCGZMUXQINCV-UHFFFAOYSA-N 1 0 486.421 3.969 50 0 JHAARO CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C ZINC000026620172 556258139 /nfs/dbraw/zinc/25/81/39/556258139.db2.gz FACOVBNKONRYAS-QFIPXVFZSA-N 1 0 475.058 3.890 50 0 JHAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 ZINC000017702387 556263714 /nfs/dbraw/zinc/26/37/14/556263714.db2.gz IBFVBMLVDYEPED-NRFANRHFSA-N 1 0 457.527 3.786 50 0 JHAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc2c(c1)nc1n(c2=O)CCC1 ZINC000013109492 556308384 /nfs/dbraw/zinc/30/83/84/556308384.db2.gz LGOBZLZJJWADEI-UHFFFAOYSA-N 1 0 479.584 3.917 50 0 JHAARO COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)C[N@@H+]2CCC[C@@H](C(N)=O)C2)cc1 ZINC000013117612 556328153 /nfs/dbraw/zinc/32/81/53/556328153.db2.gz WTEJSSCINYOOLW-BVAGGSTKSA-N 1 0 470.573 3.723 50 0 JHAARO COc1ccc([C@@H](CNC(=O)[C@]23CCC(=O)N2c2ccccc2S3)[NH+]2CCCCC2)cc1 ZINC000032902361 556529453 /nfs/dbraw/zinc/52/94/53/556529453.db2.gz AJTJVAKBYYWZFN-PXDATVDWSA-N 1 0 451.592 3.967 50 0 JHAARO C[C@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)n1c2ccccc2nc(C(F)(F)F)c1=O ZINC000032944813 556559022 /nfs/dbraw/zinc/55/90/22/556559022.db2.gz TVHREFCEEMGZIP-MRXNPFEDSA-N 1 0 458.484 3.757 50 0 JHAARO CCc1nn(CC(=O)NCCC[NH+](CC(C)C)CC(C)C)c(=O)c2cc3sc(C)cc3n21 ZINC000008609794 562947353 /nfs/dbraw/zinc/94/73/53/562947353.db2.gz RYHLLVDINRJCFW-UHFFFAOYSA-N 1 0 459.660 3.702 50 0 JHAARO COCc1c(C(=O)N2CCC([NH+]3CCCCC3)CC2)cnn1-c1ncc(C)c(-c2cccs2)n1 ZINC000012078885 562959120 /nfs/dbraw/zinc/95/91/20/562959120.db2.gz RHBCUTQAGHFENY-UHFFFAOYSA-N 1 0 480.638 3.936 50 0 JHAARO O=C(CCS(=O)(=O)c1ccccc1F)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000061695591 563209591 /nfs/dbraw/zinc/20/95/91/563209591.db2.gz ZVNGMJUKHCHPQR-UHFFFAOYSA-N 1 0 481.593 3.950 50 0 JHAARO Cc1cccc(N2CC[NH+](Cc3cccc(OCCCNC(=O)[C@H]4CCCO4)c3)CC2)c1C ZINC000055168117 569591119 /nfs/dbraw/zinc/59/11/19/569591119.db2.gz IJQRCBXYXIZACU-AREMUKBSSA-N 1 0 451.611 3.690 50 0 JHAARO COC(=O)[C@@H]1CCCC[N@@H+]1C1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 ZINC000055183367 569591284 /nfs/dbraw/zinc/59/12/84/569591284.db2.gz TUZNSBKIQUWFCB-SANMLTNESA-N 1 0 481.612 3.723 50 0 JHAARO CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057270715 569595310 /nfs/dbraw/zinc/59/53/10/569595310.db2.gz OWZVFAKNNVOBRB-VWLOTQADSA-N 1 0 460.578 3.995 50 0 JHAARO O=C(CC1CCN(C(=O)c2ccccc2Cl)CC1)NCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000032974455 569605465 /nfs/dbraw/zinc/60/54/65/569605465.db2.gz GJOAWZKZNLJSSM-UHFFFAOYSA-N 1 0 483.056 3.516 50 0 JHAARO Cc1cc(=O)c(C(=O)NCC(C)(C)[N@@H+]2CCC[C@H](C)C2)nn1-c1ccccc1C(F)(F)F ZINC000059983526 569608236 /nfs/dbraw/zinc/60/82/36/569608236.db2.gz WPEUVYLEFDLGJL-HNNXBMFYSA-N 1 0 450.505 3.800 50 0 JHAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2cccc(Cn3c(=O)c4cccn4c4cccnc43)c2)C1 ZINC000033018556 569618400 /nfs/dbraw/zinc/61/84/00/569618400.db2.gz PJBBCFUIIKQOLL-HXUWFJFHSA-N 1 0 457.578 3.549 50 0 JHAARO CC(C)COC[C@H](O)C[N@@H+]1CCCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cn2)CC1 ZINC000034682283 569643828 /nfs/dbraw/zinc/64/38/28/569643828.db2.gz XLIDQGYGEIKLFV-JOCHJYFZSA-N 1 0 494.558 3.898 50 0 JHAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1ccc(-n2nnc3cccnc32)cc1 ZINC000064896418 569644963 /nfs/dbraw/zinc/64/49/63/569644963.db2.gz HOLQHBPNTXKIAM-UHFFFAOYSA-N 1 0 454.578 3.890 50 0 JHAARO Cc1nc2onc(-c3ccc(F)cc3)c2c(OCC(=O)NCCC[N@@H+]2CCc3ccccc3C2)n1 ZINC000065024752 569650151 /nfs/dbraw/zinc/65/01/51/569650151.db2.gz VLZSSDUHZXEIBO-UHFFFAOYSA-N 1 0 475.524 3.676 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc2n(n1)CCN(Cc1cccc(Cl)c1)C2=O ZINC000034811075 569661747 /nfs/dbraw/zinc/66/17/47/569661747.db2.gz UHMUMWHEZSFNSI-UHFFFAOYSA-N 1 0 477.996 3.587 50 0 JHAARO CCCCCc1ccc(C(=O)N2CCC([NH+]3CCC(C(=O)N4CCOCC4)CC3)CC2)cc1 ZINC000034912246 569671647 /nfs/dbraw/zinc/67/16/47/569671647.db2.gz PXGNEULAVGMWPY-UHFFFAOYSA-N 1 0 455.643 3.595 50 0 JHAARO COc1ccc(-c2cc3n(n2)CCC(=O)N3Cc2ccc(C(=O)NCC[NH+]3CCCCC3)cc2)cc1 ZINC000035373814 569683839 /nfs/dbraw/zinc/68/38/39/569683839.db2.gz JLECTIZHEGSTBQ-UHFFFAOYSA-N 1 0 487.604 3.711 50 0 JHAARO O=C1Nc2ccc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2C1=C1CCCC1 ZINC000035375865 569684672 /nfs/dbraw/zinc/68/46/72/569684672.db2.gz IUAKXDPURKYDPG-UHFFFAOYSA-N 1 0 451.592 3.909 50 0 JHAARO Cn1ncc2c3ccccc3n(CCCC(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)c2c1=O ZINC000035397037 569687800 /nfs/dbraw/zinc/68/78/00/569687800.db2.gz QJXSKJQSRJSRBI-UHFFFAOYSA-N 1 0 489.595 3.836 50 0 JHAARO COc1cc(NC(=O)N2CCC(CC(=O)NCCC[N@@H+]3CCC[C@@H](C)C3)CC2)cc(OC)c1OC ZINC000035399185 569689749 /nfs/dbraw/zinc/68/97/49/569689749.db2.gz MKKUWLUEPMIYRQ-LJQANCHMSA-N 1 0 490.645 3.585 50 0 JHAARO COCCCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035908041 569723638 /nfs/dbraw/zinc/72/36/38/569723638.db2.gz WXTCJYURTFLLIO-FYYLOGMGSA-N 1 0 479.518 3.860 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1C ZINC000035991326 569744395 /nfs/dbraw/zinc/74/43/95/569744395.db2.gz VLYFUHGNCGMPQA-SANMLTNESA-N 1 0 476.621 3.716 50 0 JHAARO CCc1cc(N2CC[NH+](CC)CC2)nc(SCc2cccc(C(=O)NCCc3ccccn3)c2)n1 ZINC000036038481 569752466 /nfs/dbraw/zinc/75/24/66/569752466.db2.gz BUOWMAAOQFHFKK-UHFFFAOYSA-N 1 0 490.677 3.841 50 0 JHAARO C[NH+]1CCN(c2nc3nn(-c4ccc(F)cc4)c(N)c3c(-c3ccc(F)c(Cl)c3)n2)CC1 ZINC000037377509 569784475 /nfs/dbraw/zinc/78/44/75/569784475.db2.gz VRKGUVMNAPMTLQ-UHFFFAOYSA-N 1 0 455.900 3.748 50 0 JHAARO Cc1s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n(Cc2ccc(C(=O)NCC[NH+](C)C)o2)c1C ZINC000037428422 569789763 /nfs/dbraw/zinc/78/97/63/569789763.db2.gz TYCUDXDBUKGLDP-SLMZUGIISA-N 1 0 494.539 3.859 50 0 JHAARO O=C(NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCC3)CC2)CC1)c1ccccc1 ZINC000037525528 569793480 /nfs/dbraw/zinc/79/34/80/569793480.db2.gz ONHXOFZXKABRJB-UHFFFAOYSA-N 1 0 460.622 3.786 50 0 JHAARO CCOC(=O)c1sc2nc(C)nc(NCC[N@@H+]3CCc4cc(OC)c(OC)cc4C3)c2c1C ZINC000040155600 569820805 /nfs/dbraw/zinc/82/08/05/569820805.db2.gz MEKKCWHZOJVNRD-UHFFFAOYSA-N 1 0 470.595 3.972 50 0 JHAARO CC[NH+](CC)CCN1CCN(C(=O)c2csc(NC(=O)c3ccc(Cl)c(Cl)c3)n2)CC1 ZINC000040355503 569823874 /nfs/dbraw/zinc/82/38/74/569823874.db2.gz HYQBYPWILXUPQV-UHFFFAOYSA-N 1 0 484.453 3.802 50 0 JHAARO CCC1=C(C(=O)OC)[C@@H](c2ccccc2)N2C(CC(=O)N(C)C3CC[NH+](C)CC3)=CSC2=N1 ZINC000102936549 569829230 /nfs/dbraw/zinc/82/92/30/569829230.db2.gz TXSPYVUCVZVROL-HSZRJFAPSA-N 1 0 468.623 3.767 50 0 JHAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000102937546 569829500 /nfs/dbraw/zinc/82/95/00/569829500.db2.gz HFHGFUWYQQRYPV-AIKBEYBBSA-N 1 0 483.543 3.751 50 0 JHAARO O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1CCC[N@@H+]1[C@@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000103029138 569832099 /nfs/dbraw/zinc/83/20/99/569832099.db2.gz HJRPWMQCDYZUOL-JLMYGFKKSA-N 1 0 463.537 3.713 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@@H+]2CCC[C@H](C)C2)[C@H]1c1cccs1 ZINC000103726575 569837534 /nfs/dbraw/zinc/83/75/34/569837534.db2.gz UMYKXZQDBKPUNF-WDJPJFJCSA-N 1 0 469.651 3.913 50 0 JHAARO COc1cc(C[N@@H+](Cc2cc(=O)n3nc(C4CC4)sc3n2)CC(C)C)cc(OC)c1OC ZINC000046032405 569842913 /nfs/dbraw/zinc/84/29/13/569842913.db2.gz ZZWMWUVJWGVNFQ-UHFFFAOYSA-N 1 0 458.584 3.712 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc([C@@H](C)[NH2+]CC(=O)N(Cc2ccco2)CC(F)(F)F)cc1 ZINC000049580927 569849091 /nfs/dbraw/zinc/84/90/91/569849091.db2.gz ZBSQBRDHXFXMRD-MRXNPFEDSA-N 1 0 475.533 3.552 50 0 JHAARO COCCCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169679360 569869668 /nfs/dbraw/zinc/86/96/68/569869668.db2.gz WXTCJYURTFLLIO-GMAHTHKFSA-N 1 0 479.518 3.860 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccccc1F ZINC000230071289 570044425 /nfs/dbraw/zinc/04/44/25/570044425.db2.gz JLVZUIGSUBGHGT-DQEYMECFSA-N 1 0 485.600 3.992 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCN1C(=O)c2ccc(-c3ccco3)n2C[C@]1(C)C(=O)NC1CCCC1 ZINC000245228601 570055760 /nfs/dbraw/zinc/05/57/60/570055760.db2.gz WAHZMLAZTCIQKN-NIYFSFCBSA-N 1 0 452.599 3.896 50 0 JHAARO O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1ccccc1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 ZINC000245246816 570059162 /nfs/dbraw/zinc/05/91/62/570059162.db2.gz OVVDUZGLCBHRFU-IMIIHFCZSA-N 1 0 491.469 3.873 50 0 JHAARO CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccc(Cl)cc4N4CC[N@H+](C)C[C@H]43)C2=O)cc1 ZINC000248288493 570077451 /nfs/dbraw/zinc/07/74/51/570077451.db2.gz HWFWCNVCYGXCFB-DHLKQENFSA-N 1 0 466.969 3.602 50 0 JHAARO O=C([C@@H]1COc2ccccc2O1)N1CCC([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000252499246 570082257 /nfs/dbraw/zinc/08/22/57/570082257.db2.gz RXSCUXIBEQNIHI-QHCPKHFHSA-N 1 0 475.511 3.658 50 0 JHAARO FC(F)(F)c1cccc(N2CC[NH+](C3CCN(C[C@@H]4COc5ccccc5O4)CC3)CC2)n1 ZINC000252507502 570082494 /nfs/dbraw/zinc/08/24/94/570082494.db2.gz WNICWYUEYMGGNN-LJQANCHMSA-N 1 0 462.516 3.527 50 0 JHAARO COCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CCCCCn1cnc2ccccc2c1=O ZINC000263585476 570171106 /nfs/dbraw/zinc/17/11/06/570171106.db2.gz JCBSQTMQCRMDAU-WIOPSUGQSA-N 1 0 468.642 3.696 50 0 biogenic JHAARO CC(=O)Nc1cc(C(=O)N(C)CCC[NH+]2CCCCC2)cc2ncn(CCc3ccccn3)c21 ZINC000299764239 570175038 /nfs/dbraw/zinc/17/50/38/570175038.db2.gz YSCKXKCEQRPHKZ-UHFFFAOYSA-N 1 0 462.598 3.580 50 0 JHAARO CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CC[NH+](Cc2ccc4cccnc4c2)CC3)CC1 ZINC000299769026 570175489 /nfs/dbraw/zinc/17/54/89/570175489.db2.gz IEMDROBQDIVWBD-JOCHJYFZSA-N 1 0 450.583 3.574 50 0 JHAARO CC1(C)CC(NC=C2c3ccccc3C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC(C)(C)[NH2+]1 ZINC000003276676 194260428 /nfs/dbraw/zinc/26/04/28/194260428.db2.gz XEQPLZGJPLOQDA-KGENOOAVSA-N 1 0 461.562 3.838 50 0 JHAARO Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)o1 ZINC000003589099 194339819 /nfs/dbraw/zinc/33/98/19/194339819.db2.gz FCHBMRJAORPNGG-UHFFFAOYSA-N 1 0 452.576 3.956 50 0 JHAARO COc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)NCCC[N@H+](C)C2CCCCC2)c(OC)c1 ZINC000003670403 194358036 /nfs/dbraw/zinc/35/80/36/194358036.db2.gz ITAQICFYXQDNPP-HHHXNRCGSA-N 1 0 496.608 3.672 50 0 JHAARO CC[NH+](CC)CCNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000003670483 194358352 /nfs/dbraw/zinc/35/83/52/194358352.db2.gz ZYJUSNJQNGATQB-OAQYLSRUSA-N 1 0 495.805 3.758 50 0 JHAARO C[NH+](C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(c3cn(c4ccccc34)CCO1)C(=O)NC2=O ZINC000003812168 194361544 /nfs/dbraw/zinc/36/15/44/194361544.db2.gz ZCBUQCWBWNUWSU-SFHVURJKSA-N 1 0 468.557 3.514 50 0 investigational JHAARO C[N@@H+]1CCCN(C(=O)/C(=C/c2cccc(F)c2)NC(=O)c2ccccc2Br)CC1 ZINC000004489494 194391226 /nfs/dbraw/zinc/39/12/26/194391226.db2.gz QQIYLQUKCGHBCP-HKWRFOASSA-N 1 0 460.347 3.523 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1ccc(F)cc1 ZINC000008680317 194475171 /nfs/dbraw/zinc/47/51/71/194475171.db2.gz XIFJJEKVRHAMLU-JWQCQUIFSA-N 1 0 469.601 3.991 50 0 JHAARO COc1ccc(-c2noc(N3CCC(C(=O)NCCC[NH+]4[C@@H](C)CCC[C@@H]4C)CC3)n2)cc1 ZINC000009405544 194744872 /nfs/dbraw/zinc/74/48/72/194744872.db2.gz NNNMIEKGZAKHDE-OALUTQOASA-N 1 0 455.603 3.731 50 0 JHAARO COc1ccc([C@H](CNC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)[NH+]2CCCC2)cc1 ZINC000009762418 194947951 /nfs/dbraw/zinc/94/79/51/194947951.db2.gz FZNFPUCCEVPWGJ-BULTVDLSSA-N 1 0 461.606 3.900 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)[NH+](C)C)cc1 ZINC000012604915 195050006 /nfs/dbraw/zinc/05/00/06/195050006.db2.gz RLBWIVOWSXUGFW-QHCPKHFHSA-N 1 0 453.564 3.529 50 0 JHAARO Cc1sc2nc(CN3CCOCC3)nc(Nc3ccc(N4CC[NH+](C)CC4)cc3)c2c1C ZINC000012606549 195051996 /nfs/dbraw/zinc/05/19/96/195051996.db2.gz QUXLMPXMUJBJNK-UHFFFAOYSA-N 1 0 452.628 3.636 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4Cl)C3)c(C)c2)CC1 ZINC000012597855 195043942 /nfs/dbraw/zinc/04/39/42/195043942.db2.gz LBOAVGBFVQNJSX-HXUWFJFHSA-N 1 0 455.002 3.778 50 0 JHAARO COc1ccc([C@H](CNC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)[NH+]2CCCCC2)cc1 ZINC000012687754 195086755 /nfs/dbraw/zinc/08/67/55/195086755.db2.gz ABOWKAUTMGVAJY-FQEVSTJZSA-N 1 0 496.589 3.909 50 0 JHAARO CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)NC[C@H](Cc2ccccc2)[NH+](C)C)c1 ZINC000012692879 195089143 /nfs/dbraw/zinc/08/91/43/195089143.db2.gz LHJKXSOKMQMHPW-QHCPKHFHSA-N 1 0 457.640 3.543 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccs1 ZINC000012785541 195127407 /nfs/dbraw/zinc/12/74/07/195127407.db2.gz IUWVTAUNSZZRGC-GOSISDBHSA-N 1 0 489.585 3.587 50 0 JHAARO CCCCOc1ccc(C(=O)NCC(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCC2)cc1 ZINC000012875977 195166048 /nfs/dbraw/zinc/16/60/48/195166048.db2.gz WREGPFATGCSOLQ-DEOSSOPVSA-N 1 0 453.583 3.557 50 0 JHAARO COc1cccc([C@H](CNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)[NH+](C)C)c1 ZINC000012882443 195169293 /nfs/dbraw/zinc/16/92/93/195169293.db2.gz UXTRXTNJYRRIIN-QFIPXVFZSA-N 1 0 476.602 3.861 50 0 JHAARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)COc4ccc(OC)cc4)ccc3n2C(C)C)CC1 ZINC000020608862 195182301 /nfs/dbraw/zinc/18/23/01/195182301.db2.gz JOKGVOJKBZICJN-UHFFFAOYSA-N 1 0 465.598 3.781 50 0 JHAARO O=C(CCn1nc(-c2ccccc2)ccc1=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020724001 195206997 /nfs/dbraw/zinc/20/69/97/195206997.db2.gz ODCOLARVNKOTLM-UHFFFAOYSA-N 1 0 458.606 3.761 50 0 JHAARO O=C(CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)NCCC[NH+]1CCCCCC1 ZINC000020730658 195210022 /nfs/dbraw/zinc/21/00/22/195210022.db2.gz FJDMULNWPZLCHO-HKOYGPOVSA-N 1 0 451.542 3.975 50 0 JHAARO COc1cc(=O)n2c(c1C(=O)N1CCCC1)CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000020782289 195224814 /nfs/dbraw/zinc/22/48/14/195224814.db2.gz PAAQZVNGVQUCCM-UHFFFAOYSA-N 1 0 469.585 3.722 50 0 JHAARO C[NH+]1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)N[C@@H]2CCOC(C)(C)C2)CC1 ZINC000020912546 195246197 /nfs/dbraw/zinc/24/61/97/195246197.db2.gz FFDMZOWCGNYLDB-XMMPIXPASA-N 1 0 469.601 3.693 50 0 JHAARO CC[NH+](CC)CCNC(=O)C1CCN(c2nc3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158892 195285721 /nfs/dbraw/zinc/28/57/21/195285721.db2.gz SWRAEYHYQWAZHQ-UHFFFAOYSA-N 1 0 451.590 3.898 50 0 JHAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1 ZINC000021527877 195306232 /nfs/dbraw/zinc/30/62/32/195306232.db2.gz ZZRZMWPLAPVEGO-UHFFFAOYSA-N 1 0 491.595 3.876 50 0 JHAARO O=C(CCCN1C(=O)[C@H](c2ccccc2)Oc2cccnc21)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000021527799 195306302 /nfs/dbraw/zinc/30/63/02/195306302.db2.gz CBOVWQOKQXATFW-MHZLTWQESA-N 1 0 484.600 3.893 50 0 JHAARO COc1ccc(-c2noc(N3CCC(C(=O)NC[C@H]4CC[N@H+](Cc5ccc(C)cc5)C4)CC3)n2)cc1 ZINC000021945039 195340158 /nfs/dbraw/zinc/34/01/58/195340158.db2.gz BDDJQYFTPZAJCN-JOCHJYFZSA-N 1 0 489.620 3.908 50 0 JHAARO CC[NH2+]C1(C(N)=O)CN(c2nc(C)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn32)C1 ZINC000059181534 195393778 /nfs/dbraw/zinc/39/37/78/195393778.db2.gz XJFUIILGVMOOHV-UHFFFAOYSA-N 1 0 496.402 3.727 50 0 JHAARO O=C(CN1CCN(C(=O)C[N@H+](CC2CCCCC2)C2CC2)CC1)Nc1ccccc1C(F)(F)F ZINC000059390939 195398600 /nfs/dbraw/zinc/39/86/00/195398600.db2.gz PROWWMUYEZFDQM-UHFFFAOYSA-N 1 0 480.575 3.833 50 0 JHAARO COc1ccc(-n2ncc(C(=O)NCc3cccc(C[NH+]4CCCCCC4)c3)c2C(F)(F)F)nn1 ZINC000062613308 195426289 /nfs/dbraw/zinc/42/62/89/195426289.db2.gz CEWDRHGVYMXJHM-UHFFFAOYSA-N 1 0 488.514 3.996 50 0 JHAARO CC(C)C(=O)N(CC[NH+]1CCCC1)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036121289 519451904 /nfs/dbraw/zinc/45/19/04/519451904.db2.gz WKMLCYUBBQUOLK-QHCPKHFHSA-N 1 0 487.641 3.972 50 0 JHAARO CC(C)c1ccc(-c2cc3n(n2)C[C@](C)(C(=O)NC2CCCCC2)N(CC[NH+](C)C)C3=O)cc1 ZINC000021853540 519833713 /nfs/dbraw/zinc/83/37/13/519833713.db2.gz HWCXBPHUMDRAEC-HHHXNRCGSA-N 1 0 465.642 3.899 50 0 JHAARO CCC[NH+]1CCN(C(=O)c2ccc(NC(=O)c3nnc(COc4cccc(C)c4)s3)cc2)CC1 ZINC000033031808 519856732 /nfs/dbraw/zinc/85/67/32/519856732.db2.gz YMSPAIVDICRDBJ-UHFFFAOYSA-N 1 0 479.606 3.846 50 0 JHAARO CCC[NH+]1CCN(CCNC(=O)c2cccc(Nc3cc(-c4ccc(C)cc4)ncn3)c2)CC1 ZINC000033261029 519858147 /nfs/dbraw/zinc/85/81/47/519858147.db2.gz YXTOUKBTFUSCFP-UHFFFAOYSA-N 1 0 458.610 3.953 50 0 JHAARO CCC[NH+]1CCN(CCNC(=O)c2ccc(Nc3cc(-c4ccc(F)cc4)ncn3)cc2)CC1 ZINC000033261218 519858226 /nfs/dbraw/zinc/85/82/26/519858226.db2.gz YUQXBBJHXRLQBG-UHFFFAOYSA-N 1 0 462.573 3.784 50 0 JHAARO CCCC(=O)OC[C@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1 ZINC000036156739 519881350 /nfs/dbraw/zinc/88/13/50/519881350.db2.gz OANDWMMBSRAWIB-QGZVFWFLSA-N 1 0 461.628 3.702 50 0 JHAARO CCCCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(OCC)cc2)c1 ZINC000033033547 520473870 /nfs/dbraw/zinc/47/38/70/520473870.db2.gz PUUMTFLAEIIGQL-UHFFFAOYSA-N 1 0 488.654 3.558 50 0 JHAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)C12C[C@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2 ZINC000004391546 520714151 /nfs/dbraw/zinc/71/41/51/520714151.db2.gz PTNYJYGVMSIWRI-ADXLDGDMSA-N 1 0 461.614 3.904 50 0 JHAARO CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccc(C)cc2)cnc1N1CC[NH2+]CC1 ZINC000035514073 521369744 /nfs/dbraw/zinc/36/97/44/521369744.db2.gz MGHAOURQPWSLAG-UHFFFAOYSA-N 1 0 457.578 3.714 50 0 JHAARO CCOc1ccccc1C[NH+]1CCC([C@]2(CC)NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000012280502 521480743 /nfs/dbraw/zinc/48/07/43/521480743.db2.gz DSCDQKDYCPDFAF-MHZLTWQESA-N 1 0 479.577 3.927 50 0 JHAARO CCOc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3cc(OC)cc(OC)c3)CC2)CC1 ZINC000023485190 521516703 /nfs/dbraw/zinc/51/67/03/521516703.db2.gz XVNIRTPZAJFYAA-UHFFFAOYSA-N 1 0 467.610 3.663 50 0 JHAARO CCCn1c(CCC(=O)Nc2ccc(C[NH+](C)C)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000023899542 521627614 /nfs/dbraw/zinc/62/76/14/521627614.db2.gz DWRYMSKCBOWZTH-UHFFFAOYSA-N 1 0 497.665 3.864 50 0 JHAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCN(c5cccc(C)c5C)CC4)c(C)c32)CC1 ZINC000033048353 521701442 /nfs/dbraw/zinc/70/14/42/521701442.db2.gz VDKLECOLGMSIMW-UHFFFAOYSA-N 1 0 478.666 3.721 50 0 JHAARO CC[C@@H](C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1 ZINC000033033990 522214726 /nfs/dbraw/zinc/21/47/26/522214726.db2.gz NFSVDCBNIPNUIP-LJQANCHMSA-N 1 0 472.655 3.624 50 0 JHAARO COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000016741929 522935231 /nfs/dbraw/zinc/93/52/31/522935231.db2.gz LBSCUNWHCGIPNB-HSZRJFAPSA-N 1 0 480.561 3.933 50 0 JHAARO CN(CCc1noc(-c2ccc(C(=O)NCCC[NH+]3CCCCC3)cc2)n1)C(=O)c1ccccc1F ZINC000033273572 522996255 /nfs/dbraw/zinc/99/62/55/522996255.db2.gz UNOVEZFDZNOFIC-UHFFFAOYSA-N 1 0 493.583 3.796 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1cccs1)CC2 ZINC000014745323 523290621 /nfs/dbraw/zinc/29/06/21/523290621.db2.gz LYXUSJRRSZUUQL-UHFFFAOYSA-N 1 0 457.596 3.592 50 0 JHAARO CC[C@]1(C2CC[NH+](Cc3ccc(NC(C)=O)cc3)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O ZINC000012279126 523607906 /nfs/dbraw/zinc/60/79/06/523607906.db2.gz ISIQZVBYVYICEG-MUUNZHRXSA-N 1 0 492.620 3.809 50 0 JHAARO COCC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)[C@@H](C)C(C)(C)O ZINC000036310242 523647734 /nfs/dbraw/zinc/64/77/34/523647734.db2.gz NNRJFUMDJMRWMN-UGKGYDQZSA-N 1 0 460.640 3.669 50 0 JHAARO CCc1c(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c(=O)cc(C)n1Cc1ccccc1OC ZINC000014984815 523695236 /nfs/dbraw/zinc/69/52/36/523695236.db2.gz CIOSFIDOCJOCQI-NZQKXSOJSA-N 1 0 451.611 3.770 50 0 JHAARO CN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000014741294 523716912 /nfs/dbraw/zinc/71/69/12/523716912.db2.gz SNWNKYIINCMJBZ-UHFFFAOYSA-N 1 0 455.942 3.540 50 0 JHAARO COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1c[nH]c3ccccc13)CC2 ZINC000014746684 523801149 /nfs/dbraw/zinc/80/11/49/523801149.db2.gz IROVQTJQXRXXGA-UHFFFAOYSA-N 1 0 460.578 3.656 50 0 JHAARO C[NH+]1CCN(c2ccc(NC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)cn2)CC1 ZINC000008724143 523925743 /nfs/dbraw/zinc/92/57/43/523925743.db2.gz WAAAJFBBRQGFKD-HSZRJFAPSA-N 1 0 477.996 3.987 50 0 JHAARO C[C@H]1CCC[N@H+](CCNC(=O)C2CCN(c3ccc4nnc(-c5ccc(Cl)cc5)n4n3)CC2)C1 ZINC000033260179 524089220 /nfs/dbraw/zinc/08/92/20/524089220.db2.gz SOIOSMCGULZIPJ-SFHVURJKSA-N 1 0 482.032 3.509 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036256790 524104743 /nfs/dbraw/zinc/10/47/43/524104743.db2.gz REFUMEYOVRLNOT-PXDATVDWSA-N 1 0 472.649 3.523 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000033131365 524105303 /nfs/dbraw/zinc/10/53/03/524105303.db2.gz UROBYJYRGDRKOT-GOSISDBHSA-N 1 0 456.052 3.899 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccccc3)s2)c1 ZINC000033027259 524111236 /nfs/dbraw/zinc/11/12/36/524111236.db2.gz CRJPDWLWSVAUPY-GOSISDBHSA-N 1 0 479.606 3.974 50 0 JHAARO Cc1ccc(CCN2C[C@H](C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)CC2=O)cc1 ZINC000008812770 524323889 /nfs/dbraw/zinc/32/38/89/524323889.db2.gz IEAXYUFULXKVDG-HHHXNRCGSA-N 1 0 461.650 3.847 50 0 JHAARO COc1ccccc1C(=O)N(CC[NH+](C)C)Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1 ZINC000036249272 524337931 /nfs/dbraw/zinc/33/79/31/524337931.db2.gz XMWBTDUTCIFUFB-UHFFFAOYSA-N 1 0 482.556 3.530 50 0 JHAARO COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NCC(C)(C)C[NH+](C)C)c3C3CC3)n2)c1 ZINC000014980873 524793073 /nfs/dbraw/zinc/79/30/73/524793073.db2.gz KTJYLZISLQVDMF-UHFFFAOYSA-N 1 0 478.597 3.542 50 0 JHAARO Cc1cc(Cl)cc(Br)c1OC[C@H](O)C[NH2+]CCNc1nccc(C(F)(F)F)n1 ZINC000008616601 524853353 /nfs/dbraw/zinc/85/33/53/524853353.db2.gz KAAPMKXWIISNMF-GFCCVEGCSA-N 1 0 483.716 3.661 50 0 JHAARO C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CC[N@@H+](Cc1cnc(-c3ccccc3)s1)CC2 ZINC000012282317 524972885 /nfs/dbraw/zinc/97/28/85/524972885.db2.gz HNNTYYURUDPSOQ-IBGZPJMESA-N 1 0 488.617 3.716 50 0 JHAARO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)N(Cc3ccc(F)c(F)c3)C2)cc1 ZINC000014880266 525109755 /nfs/dbraw/zinc/10/97/55/525109755.db2.gz HXLLLPDVPDMIAI-QPPBQGQZSA-N 1 0 475.605 3.873 50 0 JHAARO Cc1ccccc1NC(=O)N(C)CCc1noc(-c2ccc(C(=O)NCC[NH+]3CCCC3)cc2)n1 ZINC000033277903 525247755 /nfs/dbraw/zinc/24/77/55/525247755.db2.gz MMOPTUWAUUGFNP-UHFFFAOYSA-N 1 0 476.581 3.577 50 0 JHAARO Cc1ccc(Oc2nccnc2Sc2ccccc2C(=O)NCCN2CC[NH+](C)CC2)cc1 ZINC000033289224 525480487 /nfs/dbraw/zinc/48/04/87/525480487.db2.gz XCKBZEKZVNSODB-UHFFFAOYSA-N 1 0 463.607 3.706 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCCCCC3)ccc2N2CC[NH2+]CC2)cc1C ZINC000033033347 525590791 /nfs/dbraw/zinc/59/07/91/525590791.db2.gz HIFHRUVTFDWJNV-UHFFFAOYSA-N 1 0 470.639 3.530 50 0 JHAARO COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CC[N@@H+](Cc2cnc(-c4ccccc4)s2)CC3)c1 ZINC000012282213 525824570 /nfs/dbraw/zinc/82/45/70/525824570.db2.gz MSPGTPRMAPZATQ-SFHVURJKSA-N 1 0 488.617 3.960 50 0 JHAARO COc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c1OC ZINC000014965159 525932725 /nfs/dbraw/zinc/93/27/25/525932725.db2.gz XTBGXAHWOFVQHP-QFIPXVFZSA-N 1 0 494.588 3.842 50 0 JHAARO Cc1c2c(nn1-c1ccccc1)c(C)nn([C@H](C)C(=O)NC1CC[NH+](Cc3ccccc3)CC1)c2=O ZINC000064971222 525938301 /nfs/dbraw/zinc/93/83/01/525938301.db2.gz SFDLMGDCPBRMES-OAQYLSRUSA-N 1 0 484.604 3.541 50 0 JHAARO O=C(NCC[NH+]1CCCCCC1)C1CCN(c2ccc(Sc3cccc(F)c3)nn2)CC1 ZINC000045921811 526309995 /nfs/dbraw/zinc/30/99/95/526309995.db2.gz APPJZSFPWAUUFR-UHFFFAOYSA-N 1 0 457.619 3.976 50 0 JHAARO Cc1noc(C)c1CC(=O)N1CCOc2ccc(C[N@@H+]3CCC[C@@H](C(=O)c4cccnc4)C3)cc2C1 ZINC000014952351 526478609 /nfs/dbraw/zinc/47/86/09/526478609.db2.gz CCLYEOYKIBGDOP-HSZRJFAPSA-N 1 0 488.588 3.745 50 0 JHAARO O=C(NCc1cccnc1)c1coc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000034684547 526769623 /nfs/dbraw/zinc/76/96/23/526769623.db2.gz XCZIINFZCMQQEQ-UHFFFAOYSA-N 1 0 467.573 3.907 50 0 JHAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3ccncc3)CC2)N1CCc1ccccc1 ZINC000014749708 527039215 /nfs/dbraw/zinc/03/92/15/527039215.db2.gz SCHNLEFEGRHCAT-UHFFFAOYSA-N 1 0 455.562 3.518 50 0 JHAARO O=C(Nc1ccc(F)cc1)C1CC[NH+](C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CC1 ZINC000034912085 527199252 /nfs/dbraw/zinc/19/92/52/527199252.db2.gz AQDYOKSYWBKRCA-UHFFFAOYSA-N 1 0 453.514 3.510 50 0 JHAARO O=S(=O)(NC[C@@H](c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000022784490 527222536 /nfs/dbraw/zinc/22/25/36/527222536.db2.gz KNDRCXDMWBFHSJ-DEOSSOPVSA-N 1 0 471.026 3.572 50 0 JHAARO Cn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]CC(c1ccccc1)c1ccccc1)C2 ZINC000014745058 527542573 /nfs/dbraw/zinc/54/25/73/527542573.db2.gz LBALJQHRJBUMBD-JOCHJYFZSA-N 1 0 460.647 3.888 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)C1CCN(c2nc3ccccc3[nH]2)CC1 ZINC000033071003 527667202 /nfs/dbraw/zinc/66/72/02/527667202.db2.gz YGABGJNGQIJMFW-UHFFFAOYSA-N 1 0 481.044 3.761 50 0 JHAARO FC(F)(F)COc1nc(OCC(F)(F)F)nc(N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)n1 ZINC000008856089 527672744 /nfs/dbraw/zinc/67/27/44/527672744.db2.gz JPFYEJLCXMKXPB-UHFFFAOYSA-N 1 0 495.468 3.845 50 0 JHAARO COc1cc2c(cc1OC)C[N@H+](C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@@H]31)[C@@H](C)C2 ZINC000002098238 554041406 /nfs/dbraw/zinc/04/14/06/554041406.db2.gz HEAXKDZPAXOEMH-AJABSLSHSA-N 1 0 455.595 3.735 50 0 biogenic JHAARO CC[NH+](CC)CCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc(OC)c2)C1=O ZINC000002152604 554070883 /nfs/dbraw/zinc/07/08/83/554070883.db2.gz ZBXCCSUZIPQYMP-IGKIAQTJSA-N 1 0 474.605 3.593 50 0 biogenic JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000002350925 554161354 /nfs/dbraw/zinc/16/13/54/554161354.db2.gz WYVDJKTXZNTTHU-KYALDGGBSA-N 1 0 451.526 3.888 50 0 JHAARO O=C1Nc2ccccc2[C@]12[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000002443424 554211133 /nfs/dbraw/zinc/21/11/33/554211133.db2.gz JBBVYRMDYSDCJB-PBWVOLNLSA-N 1 0 475.854 3.790 50 0 JHAARO COc1cc2c(cc1OC)[C@@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@@H](c1ccccc1F)N(C)C2=O ZINC000004799392 554481451 /nfs/dbraw/zinc/48/14/51/554481451.db2.gz AEIYJYCUJACQTN-CLJLJLNGSA-N 1 0 497.611 3.992 50 0 JHAARO CC[NH+](CC)CCCNC(=O)c1ccccc1N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000008918232 554814390 /nfs/dbraw/zinc/81/43/90/554814390.db2.gz OUNJJDDBLWCWTO-NDEPHWFRSA-N 1 0 487.604 3.870 50 0 biogenic JHAARO C[N@H+](CCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)C1CCCCC1 ZINC000008933110 554826804 /nfs/dbraw/zinc/82/68/04/554826804.db2.gz RFVBMIFBWVNEHU-UHFFFAOYSA-N 1 0 471.605 3.780 50 0 JHAARO CC[NH+](CC)CCCNC(=O)c1cc(Cl)c(NC(=O)C2=C(C)OCCS2)cc1OC ZINC000009115351 554902155 /nfs/dbraw/zinc/90/21/55/554902155.db2.gz MSKVNOUNOMYLPV-UHFFFAOYSA-N 1 0 456.008 3.744 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000009153019 554941954 /nfs/dbraw/zinc/94/19/54/554941954.db2.gz XGYLPXHEVUQKNI-NHCUHLMSSA-N 1 0 467.662 3.540 50 0 JHAARO CCCn1c2ccccc2c2cnn(CC(=O)NCC[N@H+](Cc3ccco3)C3CCCC3)c(=O)c21 ZINC000009153448 554943215 /nfs/dbraw/zinc/94/32/15/554943215.db2.gz WBBJRIFGMCWKJW-UHFFFAOYSA-N 1 0 475.593 3.915 50 0 JHAARO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000009155829 554945639 /nfs/dbraw/zinc/94/56/39/554945639.db2.gz ZVIPMFZOUAIZPN-JOCHJYFZSA-N 1 0 453.564 3.672 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000009220099 554988947 /nfs/dbraw/zinc/98/89/47/554988947.db2.gz ZMXNUFXPFYYHHJ-LJQANCHMSA-N 1 0 487.622 3.643 50 0 JHAARO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCCCCC3)cc2)cc1 ZINC000009220122 554989350 /nfs/dbraw/zinc/98/93/50/554989350.db2.gz AIELRIPCIUDURD-UHFFFAOYSA-N 1 0 459.612 3.882 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1Cc1ccc(CNC(=O)CCc2nnc3ccc(N4CCCCC4)nn32)o1 ZINC000009431122 555199814 /nfs/dbraw/zinc/19/98/14/555199814.db2.gz NQXMTZYNQOOUOR-HXUWFJFHSA-N 1 0 479.629 3.721 50 0 JHAARO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@@H](O)COc2ccccc2F)CC1 ZINC000009434029 555204654 /nfs/dbraw/zinc/20/46/54/555204654.db2.gz KUNYJXUXNJLOLI-HXUWFJFHSA-N 1 0 462.521 3.727 50 0 JHAARO C[NH+]1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2)CC1 ZINC000009469480 555251730 /nfs/dbraw/zinc/25/17/30/555251730.db2.gz VIHLXAAJUNXUMY-UHFFFAOYSA-N 1 0 492.645 3.631 50 0 JHAARO COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H]3C[N@@H+](C)CC[C@@H]32)cc1S(=O)(=O)NC1CCCC1 ZINC000009517098 555309359 /nfs/dbraw/zinc/30/93/59/555309359.db2.gz WLNCQOMVAZBOMU-GMAHTHKFSA-N 1 0 483.634 3.673 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]12 ZINC000009559209 555353277 /nfs/dbraw/zinc/35/32/77/555353277.db2.gz LMMSLPMBSICFIO-CLJLJLNGSA-N 1 0 479.621 3.779 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)c3nnc(Cc4ccccc4Cl)o3)CC2)c1 ZINC000009561246 555358770 /nfs/dbraw/zinc/35/87/70/555358770.db2.gz SVPBLADWAOSLTQ-UHFFFAOYSA-N 1 0 468.001 3.873 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)[NH+]2CCCCC2)cc1 ZINC000009646890 555360186 /nfs/dbraw/zinc/36/01/86/555360186.db2.gz UXBLCNRSCQSBRH-RUZDIDTESA-N 1 0 485.650 3.745 50 0 JHAARO C[NH+](C)CCCN(C(=O)c1ccccc1S(C)(=O)=O)c1nc2c(cccc2Cl)s1 ZINC000009707963 555432089 /nfs/dbraw/zinc/43/20/89/555432089.db2.gz OCIZCJJTRDKQLM-UHFFFAOYSA-N 1 0 452.001 3.952 50 0 JHAARO CSc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c(NCC[NH+](C)C)n1 ZINC000013513983 555484860 /nfs/dbraw/zinc/48/48/60/555484860.db2.gz DWXYQGMCBCHSEA-UHFFFAOYSA-N 1 0 488.683 3.623 50 0 JHAARO COc1ccc(CN2C(=O)C[C@@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000019877455 555524617 /nfs/dbraw/zinc/52/46/17/555524617.db2.gz HHFNSLOYYKRFMZ-AREMUKBSSA-N 1 0 469.585 3.730 50 0 JHAARO Cc1cn2c(nc3c2c(=O)n(CC[NH+]2CCCCC2)c(=O)n3C)n1-c1ccc(Oc2ccccc2)cc1 ZINC000009829428 555527914 /nfs/dbraw/zinc/52/79/14/555527914.db2.gz JBRYAPCHHMGQJL-UHFFFAOYSA-N 1 0 498.587 3.725 50 0 JHAARO CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(CCC[NH+]2CCOCC2)c2nc3ccccc3nc21 ZINC000019892031 555530447 /nfs/dbraw/zinc/53/04/47/555530447.db2.gz DBLJFJNBSWLFGP-LJQANCHMSA-N 1 0 466.630 3.834 50 0 JHAARO CCc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1ccc(N2CC[NH+](CC)CC2)cc1 ZINC000019908722 555536818 /nfs/dbraw/zinc/53/68/18/555536818.db2.gz QGEXOHYBIQSHMN-UHFFFAOYSA-N 1 0 462.985 3.929 50 0 JHAARO CC1(C)CC(=O)c2c(O)cc(OCC(=O)NCCC3CC[NH+](Cc4ccccc4)CC3)cc2O1 ZINC000013626550 555539593 /nfs/dbraw/zinc/53/95/93/555539593.db2.gz OPBRNCXPUGQIAP-UHFFFAOYSA-N 1 0 466.578 3.933 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)CSc1nc2nc(C)c(Cc3ccc(C)cc3)c(C)n2n1 ZINC000009841125 555543837 /nfs/dbraw/zinc/54/38/37/555543837.db2.gz QHJXGVUQRWOWMX-UHFFFAOYSA-N 1 0 468.671 3.971 50 0 JHAARO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1CC[NH+](C2CCCCC2)CC1 ZINC000019995295 555576660 /nfs/dbraw/zinc/57/66/60/555576660.db2.gz PHWOCDHEFKLYMS-QGZVFWFLSA-N 1 0 456.587 3.631 50 0 JHAARO COc1ccccc1N1CCN(C(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)CC1 ZINC000010037247 555603363 /nfs/dbraw/zinc/60/33/63/555603363.db2.gz MLJZEEQGOORDEA-UHFFFAOYSA-N 1 0 450.608 3.833 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)cc2)cc1 ZINC000010138938 555636109 /nfs/dbraw/zinc/63/61/09/555636109.db2.gz SZMNVBCEPZRKEN-DEOSSOPVSA-N 1 0 469.582 3.992 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)cc12 ZINC000020136122 555660333 /nfs/dbraw/zinc/66/03/33/555660333.db2.gz YPNSPMAWYDCFFB-KKLQWCBXSA-N 1 0 465.642 3.955 50 0 JHAARO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CC[NH+]1CCN(Cc2ccccc2)CC1 ZINC000020231424 555721363 /nfs/dbraw/zinc/72/13/63/555721363.db2.gz ZOORPJGCDBFEBN-UHFFFAOYSA-N 1 0 494.592 3.508 50 0 JHAARO CCCC[N@H+](CC)CCCNC(=O)C[S@@](=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C ZINC000020241736 555737252 /nfs/dbraw/zinc/73/72/52/555737252.db2.gz XQOYTKUDEDCIIZ-MGBGTMOVSA-N 1 0 479.643 3.544 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCC[N@@H+]2CCCC[C@@H]2C)[C@H]1c1cccs1 ZINC000020508220 555792014 /nfs/dbraw/zinc/79/20/14/555792014.db2.gz ZRINCYBFTGQYEB-OFAXGOBFSA-N 1 0 455.624 3.666 50 0 JHAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(OC)cc4)nc32)CC1 ZINC000020564464 555817962 /nfs/dbraw/zinc/81/79/62/555817962.db2.gz VFSCYJOVXNVTQC-UHFFFAOYSA-N 1 0 493.656 3.505 50 0 JHAARO Cc1ccnc(S[C@@H]2C[C@@H](C(=O)NCC[NH+](C)C)N(Cc3ccc4c(c3)Cc3ccccc3-4)C2)n1 ZINC000011787201 555820855 /nfs/dbraw/zinc/82/08/55/555820855.db2.gz PLKJTIDOSGAYFJ-BVAGGSTKSA-N 1 0 487.673 3.769 50 0 JHAARO CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH+]1CCN(c3cc(Cl)ccc3C)CC1)C2 ZINC000014535655 555824636 /nfs/dbraw/zinc/82/46/36/555824636.db2.gz HINWLTVRROQMES-FQEVSTJZSA-N 1 0 456.034 3.780 50 0 JHAARO CC(C)C1=NO[C@@H](C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CC[NH+]3CCCCC3)C2)C1 ZINC000014537308 555826695 /nfs/dbraw/zinc/82/66/95/555826695.db2.gz AXGIHUMTZXUKHF-AREMUKBSSA-N 1 0 494.611 3.826 50 0 JHAARO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](Cc3cccc(O)c3)CC2)N1CCc1ccccc1 ZINC000014538651 555828323 /nfs/dbraw/zinc/82/83/23/555828323.db2.gz NVQUQDCFXFQHTR-UHFFFAOYSA-N 1 0 470.573 3.829 50 0 JHAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NC[C@@H]2CCCO2)C[N@@H+](CCc2ccccc2)C1 ZINC000014538884 555828634 /nfs/dbraw/zinc/82/86/34/555828634.db2.gz WNOWUDSIVACLEP-WEWMWRJBSA-N 1 0 475.633 3.590 50 0 JHAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](C[C@@H](C)Cc1ccc3c(c1)OCO3)CC2 ZINC000014540835 555831133 /nfs/dbraw/zinc/83/11/33/555831133.db2.gz HNDBRECFVGGGDG-FQEVSTJZSA-N 1 0 489.616 3.880 50 0 JHAARO COc1ccccc1C[NH2+]Cc1cccn1-c1nnc(N2CCN(c3ccccc3)CC2)s1 ZINC000020576464 555831131 /nfs/dbraw/zinc/83/11/31/555831131.db2.gz IRRVJIWYRWDEPZ-UHFFFAOYSA-N 1 0 460.607 3.954 50 0 JHAARO COc1ccccc1CC[NH2+]Cc1cccn1-c1nnc(N2CCN(Cc3ccccc3)CC2)s1 ZINC000020576355 555831149 /nfs/dbraw/zinc/83/11/49/555831149.db2.gz VHJKJIIQPPLAHV-UHFFFAOYSA-N 1 0 488.661 3.992 50 0 JHAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](C/C=C/c1ccccc1OC)CC2 ZINC000014541695 555832411 /nfs/dbraw/zinc/83/24/11/555832411.db2.gz OOIGQFRXNNMIDM-XYOKQWHBSA-N 1 0 462.594 3.855 50 0 JHAARO CC(C)c1c(C(=O)N2CCC([N@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)cnn1-c1nccc(-c2ccco2)n1 ZINC000015001972 555846892 /nfs/dbraw/zinc/84/68/92/555846892.db2.gz PCHCMLYGOCFYLL-KDURUIRLSA-N 1 0 478.597 3.760 50 0 JHAARO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)N(Cc3ccc(F)cc3F)C2)cc1 ZINC000015067774 555867880 /nfs/dbraw/zinc/86/78/80/555867880.db2.gz RHSVKNHUFDJSLU-VWNXMTODSA-N 1 0 475.605 3.873 50 0 JHAARO Cn1cc(C[N@H+](C)Cc2ccc(OC3CCN(C(=O)[C@@H]4CCOC(C)(C)C4)CC3)cc2)cn1 ZINC000015072027 555871071 /nfs/dbraw/zinc/87/10/71/555871071.db2.gz MMSUMSCUBBQMMB-JOCHJYFZSA-N 1 0 454.615 3.627 50 0 JHAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2C(=O)CSc1nnnn1-c1c(C)cc(C)cc1C ZINC000015276164 555891892 /nfs/dbraw/zinc/89/18/92/555891892.db2.gz CWZXJGYEANDEOS-RBBKRZOGSA-N 1 0 462.623 3.823 50 0 JHAARO C[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCC(C(=O)Nc2ccccc2)CC1 ZINC000015550975 555915146 /nfs/dbraw/zinc/91/51/46/555915146.db2.gz TXMHJLKOGISFRX-BALBBAFXSA-N 1 0 452.599 3.520 50 0 JHAARO CCOc1cccc2sc(N(CCC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc21 ZINC000012140986 555920494 /nfs/dbraw/zinc/92/04/94/555920494.db2.gz WXQYMDIRRXKNAL-UHFFFAOYSA-N 1 0 475.636 3.844 50 0 JHAARO O=C(CN1CCC[N@H+](Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000022357133 555924542 /nfs/dbraw/zinc/92/45/42/555924542.db2.gz FDJWKVITQUKIBL-UHFFFAOYSA-N 1 0 476.543 3.688 50 0 JHAARO C[C@H](NC(=O)c1cccnc1)c1nnc2n1CC[N@@H+](CC(c1ccccc1)c1ccccc1)CC2 ZINC000012209537 555942684 /nfs/dbraw/zinc/94/26/84/555942684.db2.gz VIJSBQORKMQLKX-NRFANRHFSA-N 1 0 466.589 3.854 50 0 JHAARO C[NH+](C)CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)c3cccc(Cl)c3)CC2)C1=O ZINC000012211269 555942981 /nfs/dbraw/zinc/94/29/81/555942981.db2.gz BIOUZJULZANYAE-HHHXNRCGSA-N 1 0 497.039 3.677 50 0 JHAARO Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)NCC1CC[NH+](Cc2cc(C)ccc2C)CC1 ZINC000015727784 555966657 /nfs/dbraw/zinc/96/66/57/555966657.db2.gz MLUIAUVIBVWYLC-UHFFFAOYSA-N 1 0 477.609 3.627 50 0 JHAARO Cc1oc2nc(C)nc(N3CCOCC3)c2c1C(=O)NCC1CC[NH+](Cc2ccccc2C)CC1 ZINC000015727878 555967022 /nfs/dbraw/zinc/96/70/22/555967022.db2.gz UXTQFPGDZVQQKF-UHFFFAOYSA-N 1 0 477.609 3.627 50 0 JHAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1nnc(C(F)(F)F)s1 ZINC000022917223 555970612 /nfs/dbraw/zinc/97/06/12/555970612.db2.gz XNFFDBHWWOFENX-UHFFFAOYSA-N 1 0 461.513 3.903 50 0 JHAARO COC(=O)c1sc2nc(CN3CC[NH+]([C@H]4CCc5ccccc5C4)CC3)ccc2c1NC(C)=O ZINC000022917697 555971333 /nfs/dbraw/zinc/97/13/33/555971333.db2.gz ADDFYNGAOKLFGV-NRFANRHFSA-N 1 0 478.618 3.716 50 0 JHAARO C[C@H]1CC(=O)Nc2cc(S(=O)(=O)NCC3CC[NH+](Cc4ccc(F)cc4)CC3)ccc2S1 ZINC000015730965 555973220 /nfs/dbraw/zinc/97/32/20/555973220.db2.gz DKZNLRZXRLXUAD-INIZCTEOSA-N 1 0 477.627 3.839 50 0 JHAARO O=C1CCSc2ccc(S(=O)(=O)N3CCC[C@@H](C[N@@H+]4CCc5ccccc5C4)C3)cc2N1 ZINC000015731068 555973578 /nfs/dbraw/zinc/97/35/78/555973578.db2.gz HBETUHONAURCMO-SFHVURJKSA-N 1 0 471.648 3.580 50 0 JHAARO O=C1CCSc2ccc(S(=O)(=O)N3CCC(C[N@@H+]4CCc5ccccc5C4)CC3)cc2N1 ZINC000015731067 555973588 /nfs/dbraw/zinc/97/35/88/555973588.db2.gz GPGIIEKVVHMQBF-UHFFFAOYSA-N 1 0 471.648 3.580 50 0 JHAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)[C@H]1CCCN(c2nc3cccnc3s2)C1 ZINC000015770476 555988693 /nfs/dbraw/zinc/98/86/93/555988693.db2.gz ULZJXUGYOVQMOE-QFIPXVFZSA-N 1 0 463.651 3.979 50 0 JHAARO COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)c2)cc1 ZINC000012526207 555994378 /nfs/dbraw/zinc/99/43/78/555994378.db2.gz WWZXMGHVLOMTLL-XMMPIXPASA-N 1 0 467.591 3.837 50 0 JHAARO Cc1nn(-c2ccccc2)c2c1nc(CCC(=O)Nc1ccc(C[NH+]3CCCC3)cc1)c(=O)n2C ZINC000015779986 555998798 /nfs/dbraw/zinc/99/87/98/555998798.db2.gz RLKGDEOLDQPZIH-UHFFFAOYSA-N 1 0 470.577 3.595 50 0 JHAARO CCn1c(C[NH2+][C@H](C)c2ccc3c(c2)CCCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000012532449 556002712 /nfs/dbraw/zinc/00/27/12/556002712.db2.gz RVZXNYLPIPSTCD-LJQANCHMSA-N 1 0 482.650 3.807 50 0 JHAARO COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C ZINC000012542105 556017182 /nfs/dbraw/zinc/01/71/82/556017182.db2.gz DUDGMYVMMASKFM-UHFFFAOYSA-N 1 0 498.583 3.804 50 0 JHAARO Cn1cc(C[NH2+][C@@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)cn1 ZINC000023130671 556019250 /nfs/dbraw/zinc/01/92/50/556019250.db2.gz PUAFXKXPGAHCIJ-QGZVFWFLSA-N 1 0 473.524 3.906 50 0 JHAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2sccc2C)CC1 ZINC000023136898 556020713 /nfs/dbraw/zinc/02/07/13/556020713.db2.gz FDYYVUSRUPOBML-UHFFFAOYSA-N 1 0 476.668 3.625 50 0 JHAARO O=C(NCc1cccnc1)c1ccc(N2CCC([NH2+]CC3(N4CCOCC4)CCCCC3)CC2)cc1 ZINC000023362957 556049845 /nfs/dbraw/zinc/04/98/45/556049845.db2.gz QHTYRLJBYUULRR-UHFFFAOYSA-N 1 0 491.680 3.605 50 0 JHAARO COc1cc(C(=O)NC(=S)N[C@H](C)[C@H](c2cccs2)[NH+]2CCCC2)cc(OC)c1OC ZINC000012561700 556055073 /nfs/dbraw/zinc/05/50/73/556055073.db2.gz ZWMFFHVASFZAJB-AUUYWEPGSA-N 1 0 463.625 3.604 50 0 JHAARO CCc1cccc2c1NC(=O)[C@@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 ZINC000015957568 556089052 /nfs/dbraw/zinc/08/90/52/556089052.db2.gz ZZJFQBONDSFONH-HNFJUSDZSA-N 1 0 471.601 3.935 50 0 biogenic JHAARO O=C1Nc2c(cccc2Cl)[C@@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000015969177 556094859 /nfs/dbraw/zinc/09/48/59/556094859.db2.gz WJHHXTHCLJXEMZ-DHMIZTNRSA-N 1 0 496.954 3.989 50 0 biogenic JHAARO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[NH2+][C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015969086 556094888 /nfs/dbraw/zinc/09/48/88/556094888.db2.gz GQWZWBHCJPUACB-IDCDSMMUSA-N 1 0 499.998 3.854 50 0 biogenic JHAARO O=C(C1CC[NH+](Cc2ccc(Cl)cc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000015987953 556101580 /nfs/dbraw/zinc/10/15/80/556101580.db2.gz AKJVVCBTTDLKDO-UHFFFAOYSA-N 1 0 455.986 3.625 50 0 JHAARO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015998936 556103959 /nfs/dbraw/zinc/10/39/59/556103959.db2.gz CTJUCMWBVGATGH-GDNALLQQSA-N 1 0 479.964 3.503 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)[NH+](C)C)cc1 ZINC000012761074 556109363 /nfs/dbraw/zinc/10/93/63/556109363.db2.gz IIEYDYFSKQRVML-VGOFRKELSA-N 1 0 494.057 3.802 50 0 JHAARO CSCC[C@H]1[NH2+][C@@]2(C(=O)Nc3c2cc(C)cc3Cl)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 ZINC000016020426 556113329 /nfs/dbraw/zinc/11/33/29/556113329.db2.gz IJUXZXBGFVOQSS-FLFXDLLNSA-N 1 0 476.042 3.845 50 0 JHAARO Cc1cc(Br)ccc1NC(=O)CNC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000024716242 556146834 /nfs/dbraw/zinc/14/68/34/556146834.db2.gz LMAIQDKYIRWUIN-UHFFFAOYSA-N 1 0 459.388 3.660 50 0 JHAARO C[NH+](C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCCCCC1 ZINC000012980175 556173363 /nfs/dbraw/zinc/17/33/63/556173363.db2.gz PIUCFDXHPDEKMS-UHFFFAOYSA-N 1 0 489.604 3.877 50 0 JHAARO CC(C)[N@@H+]1CCc2c(sc(NC(=O)CN3C(=O)CCC3=O)c2-c2nc3ccccc3s2)C1 ZINC000017113388 556218317 /nfs/dbraw/zinc/21/83/17/556218317.db2.gz JMAZAEUEYPYMHR-UHFFFAOYSA-N 1 0 468.604 3.879 50 0 JHAARO CCCCn1c(N)c(N(CCC(C)C)C(=O)C[NH2+][C@@H](C)c2ccc3ccccc3c2)c(=O)[nH]c1=O ZINC000013042181 556248727 /nfs/dbraw/zinc/24/87/27/556248727.db2.gz QHQQSCXRUTUVQX-IBGZPJMESA-N 1 0 479.625 3.802 50 0 JHAARO C[N@H+](CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccc(Cl)c(Cl)c1 ZINC000027352504 556276941 /nfs/dbraw/zinc/27/69/41/556276941.db2.gz IRNWXYWORSICRL-UHFFFAOYSA-N 1 0 459.395 3.525 50 0 JHAARO COc1cc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)ccc1OCC(=O)Nc1ccccc1Cl ZINC000018053513 556280824 /nfs/dbraw/zinc/28/08/24/556280824.db2.gz CCASGPFFYFYQGO-QFIPXVFZSA-N 1 0 476.924 3.812 50 0 JHAARO COC(=O)c1ccc(OC[C@H](O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1 ZINC000013108949 556307154 /nfs/dbraw/zinc/30/71/54/556307154.db2.gz ABROOOZQBGVEKG-AMGIVPHBSA-N 1 0 477.557 3.878 50 0 JHAARO COc1ccc(-n2ccc(=O)c(C(=O)NC[C@@H](c3cccs3)[NH+]3CCCCCC3)n2)cc1 ZINC000028292769 556329251 /nfs/dbraw/zinc/32/92/51/556329251.db2.gz HWSXJOVKOFYLMD-FQEVSTJZSA-N 1 0 452.580 3.650 50 0 JHAARO COc1cc(=O)n2c(c1C(=O)NCc1nccs1)CC[N@@H+](Cc1ccccc1-c1ccco1)CC2 ZINC000019335464 556342803 /nfs/dbraw/zinc/34/28/03/556342803.db2.gz MGVJTRYNHOVTRE-UHFFFAOYSA-N 1 0 490.585 3.562 50 0 JHAARO COc1ccc([C@@H](CNC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)[NH+](C)C)cc1 ZINC000028932289 556344121 /nfs/dbraw/zinc/34/41/21/556344121.db2.gz DHDQXELBAFIDHI-HSZRJFAPSA-N 1 0 488.617 3.849 50 0 JHAARO COc1ccc([C@H](CNC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)[NH+](C)C)cc1 ZINC000028932295 556344164 /nfs/dbraw/zinc/34/41/64/556344164.db2.gz DHDQXELBAFIDHI-QHCPKHFHSA-N 1 0 488.617 3.849 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)Cc1csc(NC(=O)c2cccs2)n1 ZINC000032719526 556474238 /nfs/dbraw/zinc/47/42/38/556474238.db2.gz NVHJXNYHAFYAEA-UHFFFAOYSA-N 1 0 455.609 3.698 50 0 JHAARO COc1ccc(C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000032728091 556476761 /nfs/dbraw/zinc/47/67/61/556476761.db2.gz RKCZFFFSJTVFHE-QHCPKHFHSA-N 1 0 499.608 3.688 50 0 JHAARO CC[NH+](CC)CCCn1c(SCC(=O)NCCc2cccs2)nc2ccccc2c1=O ZINC000032739591 556479596 /nfs/dbraw/zinc/47/95/96/556479596.db2.gz ACLINPWPIJQNTQ-UHFFFAOYSA-N 1 0 458.653 3.641 50 0 JHAARO O=C(CC[NH+]1CCCCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 ZINC000008672783 562949973 /nfs/dbraw/zinc/94/99/73/562949973.db2.gz RCSIUZXVUIUIIJ-UHFFFAOYSA-N 1 0 472.383 3.611 50 0 JHAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 ZINC000008705850 562954770 /nfs/dbraw/zinc/95/47/70/562954770.db2.gz BTCPOXPPOKXNLC-NRFANRHFSA-N 1 0 457.527 3.786 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[NH+](C)C)cc1 ZINC000036384576 563128525 /nfs/dbraw/zinc/12/85/25/563128525.db2.gz QWRPMAPVJVSTLD-HSZRJFAPSA-N 1 0 471.554 3.668 50 0 JHAARO COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CC[NH+]2CCN(c4ccccc4)CC2)n3C)cc1 ZINC000057264360 569595117 /nfs/dbraw/zinc/59/51/17/569595117.db2.gz LQRCNSWKWLSLBL-UHFFFAOYSA-N 1 0 499.615 3.964 50 0 JHAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000008725660 569600293 /nfs/dbraw/zinc/60/02/93/569600293.db2.gz WULVTNXPEZZETO-NRFANRHFSA-N 1 0 475.517 3.926 50 0 JHAARO Cc1ccc([C@@H]([NH2+][C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccs2)cc1 ZINC000062269839 569610443 /nfs/dbraw/zinc/61/04/43/569610443.db2.gz UHHMMTIJDGHBLL-NTKDMRAZSA-N 1 0 499.658 3.784 50 0 JHAARO Cc1ccc(-n2cnnc2SCC(=O)N(C)C2CC[NH+](CCc3ccncc3)CC2)cc1Cl ZINC000062613702 569613110 /nfs/dbraw/zinc/61/31/10/569613110.db2.gz IMHYQQYFWHNFKY-UHFFFAOYSA-N 1 0 485.057 3.882 50 0 JHAARO Cc1nc2ccccc2n(CCC(=O)NCC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1=O ZINC000033005285 569614433 /nfs/dbraw/zinc/61/44/33/569614433.db2.gz SSYQQOJAHMJYSJ-UHFFFAOYSA-N 1 0 452.986 3.777 50 0 JHAARO Cc1cc2nc(C)c(=O)n(CCC(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c2cc1C ZINC000033005665 569614465 /nfs/dbraw/zinc/61/44/65/569614465.db2.gz LNGHLYVTJUHQRM-UHFFFAOYSA-N 1 0 496.055 3.694 50 0 JHAARO Cc1cc2nc3sc(C(=O)NCCC[NH+]4CCN(c5ccc(F)cc5)CC4)cc(=O)n3c2cc1C ZINC000033009109 569615985 /nfs/dbraw/zinc/61/59/85/569615985.db2.gz TUOPDZIEIVHRHG-UHFFFAOYSA-N 1 0 493.608 3.607 50 0 JHAARO C[C@@H](C(=O)NCC[NH+]1CCC(Cc2ccccc2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064776060 569627847 /nfs/dbraw/zinc/62/78/47/569627847.db2.gz YWGRIZMIEIMYKA-FQEVSTJZSA-N 1 0 471.605 3.520 50 0 JHAARO CCCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025203 569650278 /nfs/dbraw/zinc/65/02/78/569650278.db2.gz FQJCPGPBSPGAAJ-UHFFFAOYSA-N 1 0 499.681 3.870 50 0 JHAARO CCCc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N(CCC)CCC)c2)cc1 ZINC000065025302 569650774 /nfs/dbraw/zinc/65/07/74/569650774.db2.gz CGENWCBRRCVDIM-UHFFFAOYSA-N 1 0 487.670 3.507 50 0 JHAARO CCNC(=O)N1CCC(c2nc(C)ccc2C(=O)N(CC[NH+](C)C)Cc2ccccc2)CC1 ZINC000034725161 569652626 /nfs/dbraw/zinc/65/26/26/569652626.db2.gz CRHPPVSCLXKSJJ-UHFFFAOYSA-N 1 0 451.615 3.503 50 0 JHAARO COCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1)C(=O)NC1CCCCC1 ZINC000034834825 569664775 /nfs/dbraw/zinc/66/47/75/569664775.db2.gz UPNFSSPAILIWRE-UHFFFAOYSA-N 1 0 482.673 3.813 50 0 JHAARO CCCN(CC(=O)Nc1nc(CC(=O)NCCC[N@@H+]2CCCC[C@@H]2C)cs1)C(=O)c1ccccc1 ZINC000034868718 569668132 /nfs/dbraw/zinc/66/81/32/569668132.db2.gz HFSLQEJOTPLQDD-FQEVSTJZSA-N 1 0 499.681 3.557 50 0 JHAARO COc1ccc(C(=O)N(CC[NH+](C)C)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000034921476 569672340 /nfs/dbraw/zinc/67/23/40/569672340.db2.gz JWGUTTHSRZTPPY-UHFFFAOYSA-N 1 0 486.565 3.806 50 0 JHAARO O=C(NCC[NH+]1CCCC1)C1CCN(c2ccc(Sc3ccc(Br)cc3)nn2)CC1 ZINC000065314868 569672652 /nfs/dbraw/zinc/67/26/52/569672652.db2.gz PDRIPURFKBTISA-UHFFFAOYSA-N 1 0 490.471 3.819 50 0 JHAARO CN(C(=O)c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1ccc(F)cc1)C1CC[NH+](C)CC1 ZINC000034921935 569672735 /nfs/dbraw/zinc/67/27/35/569672735.db2.gz GKPKBIAMBQWNKG-UHFFFAOYSA-N 1 0 463.513 3.921 50 0 JHAARO COc1cccc(-c2cc(C(=O)N(CCC(=O)N3CC[NH+](C4CCCC4)CC3)CC(C)C)no2)c1 ZINC000034922656 569672866 /nfs/dbraw/zinc/67/28/66/569672866.db2.gz PKHUAKFZNYQJIW-UHFFFAOYSA-N 1 0 482.625 3.925 50 0 JHAARO Cn1ncc2c3ccccc3n(CCCC(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)c2c1=O ZINC000035372403 569683065 /nfs/dbraw/zinc/68/30/65/569683065.db2.gz BWFLZEILUUHWGQ-UHFFFAOYSA-N 1 0 485.632 3.739 50 0 JHAARO COc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccccc2)cc1OC ZINC000035372900 569683321 /nfs/dbraw/zinc/68/33/21/569683321.db2.gz GJBXWTHCAPIBCN-UHFFFAOYSA-N 1 0 452.580 3.699 50 0 JHAARO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccccc2CNC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)C1 ZINC000068704990 569691560 /nfs/dbraw/zinc/69/15/60/569691560.db2.gz ROFWOFOMNSAXHJ-ROKPMTFOSA-N 1 0 489.616 3.870 50 0 JHAARO O=C(CCN(Cc1cccc(Cl)c1)C(=O)c1ccc(C(F)(F)F)cc1)N1CC[NH2+]CC1 ZINC000035422082 569692553 /nfs/dbraw/zinc/69/25/53/569692553.db2.gz ZPCCJDPMSMHBSR-UHFFFAOYSA-N 1 0 453.892 3.823 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)o1 ZINC000035423380 569693051 /nfs/dbraw/zinc/69/30/51/569693051.db2.gz IMJLVLZSLBIHTR-IBGZPJMESA-N 1 0 461.566 3.675 50 0 JHAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)cc1 ZINC000069564399 569693287 /nfs/dbraw/zinc/69/32/87/569693287.db2.gz ANYZWQFIDUYJFI-UHFFFAOYSA-N 1 0 489.597 3.865 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc2c(cc(C(=O)NC[C@@H]3CC[N@H+](Cc4ccc(C)cc4)C3)n2C)c1 ZINC000035561111 569704327 /nfs/dbraw/zinc/70/43/27/569704327.db2.gz TZHCKHJOLOUNDE-QFIPXVFZSA-N 1 0 496.677 3.769 50 0 JHAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3occc3c(Nc3ccc(OC)cc3)n2)CC1 ZINC000085651159 569713040 /nfs/dbraw/zinc/71/30/40/569713040.db2.gz URDWVBVCLKOIMR-UHFFFAOYSA-N 1 0 451.571 3.728 50 0 JHAARO COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)cc2)c1 ZINC000085879678 569716451 /nfs/dbraw/zinc/71/64/51/569716451.db2.gz KZKDRKHBDICFMG-YADARESESA-N 1 0 451.567 3.950 50 0 biogenic JHAARO CCc1nn(-c2ccc(OC)cc2)c(Oc2ccc(F)cc2)c1CCC(=O)NCC[NH+](C)C ZINC000096280570 569740052 /nfs/dbraw/zinc/74/00/52/569740052.db2.gz ASPRGUGRBSARRK-UHFFFAOYSA-N 1 0 454.546 3.985 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)N(C)C(=O)N[C@H]1c1cc(C)ccc1C ZINC000035991287 569744343 /nfs/dbraw/zinc/74/43/43/569744343.db2.gz MXUIGXNMCKSBTA-SANMLTNESA-N 1 0 476.621 3.635 50 0 JHAARO CC[C@H](C)[C@H]1NC2(CCN(C(=O)NC(C)(C)C)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027903 569751042 /nfs/dbraw/zinc/75/10/42/569751042.db2.gz QNANRKDUCORGHA-XUZZJYLKSA-N 1 0 483.701 3.798 50 0 JHAARO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@]32c3ccccc3N(Cc3ccccc3)C2=O)cc1 ZINC000100184806 569754975 /nfs/dbraw/zinc/75/49/75/569754975.db2.gz BTOBZXHDANZKDV-YRIIQKNPSA-N 1 0 493.563 3.721 50 0 JHAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccc(OC)cc3OC)C[C@H]2c2ccccc2Cl)CC1 ZINC000036341024 569764175 /nfs/dbraw/zinc/76/41/75/569764175.db2.gz NRMMHLMEBLYBCO-QHCPKHFHSA-N 1 0 471.001 3.672 50 0 JHAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000036369551 569773142 /nfs/dbraw/zinc/77/31/42/569773142.db2.gz MFEBZGVGGHPYMT-UOXXKCJCSA-N 1 0 460.014 3.908 50 0 biogenic JHAARO COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)[NH+]1CCCC1 ZINC000036624055 569778701 /nfs/dbraw/zinc/77/87/01/569778701.db2.gz QOEIUOLAEVDDJX-YKSBVNFPSA-N 1 0 485.650 3.825 50 0 JHAARO Cc1sc2nc(CS[C@H](C)C(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)[nH]c(=O)c2c1C ZINC000036697682 569780098 /nfs/dbraw/zinc/78/00/98/569780098.db2.gz BIYKOMTWKNFGHK-SJLPKXTDSA-N 1 0 456.637 3.614 50 0 JHAARO COC(=O)CC[C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1N1CCN(c2ccccc2OC)CC1 ZINC000101237062 569787750 /nfs/dbraw/zinc/78/77/50/569787750.db2.gz OIJYVUARTLZTEQ-RPWUZVMVSA-N 1 0 451.611 3.661 50 0 JHAARO COc1ccc(C(=O)NC2CCN(c3ccccc3C(=O)N3CC[NH+](C4CCCC4)CC3)CC2)cc1 ZINC000037524974 569793388 /nfs/dbraw/zinc/79/33/88/569793388.db2.gz KGOMBZZCOHIARO-UHFFFAOYSA-N 1 0 490.648 3.794 50 0 JHAARO O=C(NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCC3)CC2)CC1)c1cccs1 ZINC000037525403 569793558 /nfs/dbraw/zinc/79/35/58/569793558.db2.gz OLRHEGGSOGPKTP-UHFFFAOYSA-N 1 0 466.651 3.847 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000101344109 569793851 /nfs/dbraw/zinc/79/38/51/569793851.db2.gz WYVDJKTXZNTTHU-DHMIZTNRSA-N 1 0 451.526 3.888 50 0 JHAARO O=c1occ(C[N@@H+]2CCc3ccccc3C2)c([O-])c1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000101373083 569794753 /nfs/dbraw/zinc/79/47/53/569794753.db2.gz GLANRAKTMQSFTI-UHFFFAOYSA-N 1 0 465.981 3.879 50 0 JHAARO CCOC(=O)c1sc2ncnc(NCC[N@@H+]3CCc4cc(OC)c(OC)cc4C3)c2c1C ZINC000040155596 569820816 /nfs/dbraw/zinc/82/08/16/569820816.db2.gz IPMNDGAWUCPIQY-UHFFFAOYSA-N 1 0 456.568 3.664 50 0 JHAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[C@H]3CCC[N@@H+]3C)N2[C@H]1c1cccc(OC)c1 ZINC000102763841 569822669 /nfs/dbraw/zinc/82/26/69/569822669.db2.gz GITPXSCZDNKMFI-DVECYGJZSA-N 1 0 498.649 3.824 50 0 JHAARO CCC1=C(C(=O)OC)[C@H](c2cccc(F)c2)N2C(CC(=O)NCC[NH+]3CCCC3)=CSC2=N1 ZINC000102937019 569829351 /nfs/dbraw/zinc/82/93/51/569829351.db2.gz LEYQPMNZSDBVGY-QFIPXVFZSA-N 1 0 472.586 3.566 50 0 JHAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3Cl)C2=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000103002220 569831409 /nfs/dbraw/zinc/83/14/09/569831409.db2.gz ZQDXUEHIPIDKFB-GMEJZMGFSA-N 1 0 485.971 3.875 50 0 JHAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CC[C@H]([NH+](C)C)C3)N2[C@H]1c1cccc(Cl)c1 ZINC000103297384 569834496 /nfs/dbraw/zinc/83/44/96/569834496.db2.gz MKESXKHIETUVRW-UWJYYQICSA-N 1 0 475.014 3.641 50 0 JHAARO O[C@@H](COCc1ccco1)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000104985289 569848734 /nfs/dbraw/zinc/84/87/34/569848734.db2.gz HSBOTZBDTAASGI-FYYLOGMGSA-N 1 0 482.508 3.720 50 0 JHAARO CC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000105003297 569849121 /nfs/dbraw/zinc/84/91/21/569849121.db2.gz XFQRBOPEFVRNJL-NFBKMPQASA-N 1 0 460.640 3.671 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)Nc2ccccc2)CC1 ZINC000105004999 569849940 /nfs/dbraw/zinc/84/99/40/569849940.db2.gz VHQBMUYRVVWCNV-DHLKQENFSA-N 1 0 469.674 3.776 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000136638190 569864799 /nfs/dbraw/zinc/86/47/99/569864799.db2.gz AYRAODBRFZDFIE-IMBSWCNGSA-N 1 0 451.526 3.685 50 0 JHAARO O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000229573736 570040585 /nfs/dbraw/zinc/04/05/85/570040585.db2.gz RSTYCLJJXZSRSX-LAUBAEHRSA-N 1 0 475.467 3.901 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1 ZINC000230071023 570044370 /nfs/dbraw/zinc/04/43/70/570044370.db2.gz QBKDHDIUCUFQQE-PKTZIBPZSA-N 1 0 473.639 3.914 50 0 JHAARO COCC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)[C@H](C)C(C)(C)O ZINC000245280348 570061757 /nfs/dbraw/zinc/06/17/57/570061757.db2.gz NNRJFUMDJMRWMN-DENIHFKCSA-N 1 0 460.640 3.669 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCC[N@@H+]4CCCC[C@H]4C)CC3)[nH]c2c1 ZINC000248120004 570074467 /nfs/dbraw/zinc/07/44/67/570074467.db2.gz USLQPSIGYYSCTM-RTBURBONSA-N 1 0 454.615 3.655 50 0 JHAARO CC(C)C[N@@H+]1CCO[C@H](CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCC4)C1 ZINC000248231288 570076497 /nfs/dbraw/zinc/07/64/97/570076497.db2.gz KWUIHDJTUUPURB-SJORKVTESA-N 1 0 463.669 3.575 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248332816 570077717 /nfs/dbraw/zinc/07/77/17/570077717.db2.gz JJHRXZGFKLPUEV-RAZUEPIFSA-N 1 0 453.901 3.527 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000249685122 570078576 /nfs/dbraw/zinc/07/85/76/570078576.db2.gz FHIXKGYRGKAFAC-XUJKJYMVSA-N 1 0 469.463 3.551 50 0 JHAARO CCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc32)c1CN1CCC([NH+]2CCC(O)CC2)CC1 ZINC000299760103 570174512 /nfs/dbraw/zinc/17/45/12/570174512.db2.gz RMYNSEIWDSUCND-UHFFFAOYSA-N 1 0 498.027 3.672 50 0 JHAARO CCOC(=O)N1CCC(NC(=S)Nc2ccc3nc(N4CC[NH+](CC)CC4)cc(C)c3c2)CC1 ZINC000004791440 194399810 /nfs/dbraw/zinc/39/98/10/194399810.db2.gz BUPKLPQDHAPGPJ-UHFFFAOYSA-N 1 0 484.670 3.592 50 0 JHAARO COc1ccc([C@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)[NH+]2CCCCC2)cc1 ZINC000009315775 194687357 /nfs/dbraw/zinc/68/73/57/194687357.db2.gz NISSLYMUYLBBQA-RPBOFIJWSA-N 1 0 475.589 3.973 50 0 JHAARO COc1ccc(-c2cc3ncn(CC(=O)NC[C@H](c4ccco4)[NH+]4CCCC4)c(=O)c3s2)cc1 ZINC000009712017 194905398 /nfs/dbraw/zinc/90/53/98/194905398.db2.gz HPQCUECKXWARKA-HXUWFJFHSA-N 1 0 478.574 3.680 50 0 JHAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)COc2ccc(C(C)(C)C)cc2)CC1 ZINC000009907985 195018722 /nfs/dbraw/zinc/01/87/22/195018722.db2.gz BQPLWMNPEDRRTE-UHFFFAOYSA-N 1 0 453.583 3.930 50 0 JHAARO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000012680538 195084081 /nfs/dbraw/zinc/08/40/81/195084081.db2.gz JGWQGTGQEMWUTA-UHFFFAOYSA-N 1 0 476.042 3.653 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)[NH+]2CCCC2)cc1 ZINC000012683685 195085144 /nfs/dbraw/zinc/08/51/44/195085144.db2.gz VTYVJKAAAFTSIH-QHCPKHFHSA-N 1 0 492.041 3.700 50 0 JHAARO COC(=O)c1sc(NC(=O)CC[NH+]2CCC(C(=O)c3ccccc3)CC2)c(C(=O)OC)c1C ZINC000012775720 195120551 /nfs/dbraw/zinc/12/05/51/195120551.db2.gz OAUFGXWKZYQTIQ-UHFFFAOYSA-N 1 0 472.563 3.553 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1cccs1 ZINC000012792959 195133575 /nfs/dbraw/zinc/13/35/75/195133575.db2.gz LLLGTQZNGAJCNX-KRWDZBQOSA-N 1 0 490.478 3.875 50 0 JHAARO COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2ccc(OC)c(C)c2)CC3)o1 ZINC000020908910 195245868 /nfs/dbraw/zinc/24/58/68/195245868.db2.gz MUOLEQQIFVSWSI-JOCHJYFZSA-N 1 0 495.624 3.910 50 0 JHAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000058355744 195378130 /nfs/dbraw/zinc/37/81/30/195378130.db2.gz LNNMCMNLFSNRRC-VQTJNVASSA-N 1 0 459.974 3.890 50 0 JHAARO COc1ccc(-c2noc(N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)n2)cc1 ZINC000021945006 195340169 /nfs/dbraw/zinc/34/01/69/195340169.db2.gz ONQBEMQXWCQHFP-UHFFFAOYSA-N 1 0 475.593 3.742 50 0 JHAARO C[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1)[NH+]1CCC(C)CC1 ZINC000058163164 195369870 /nfs/dbraw/zinc/36/98/70/195369870.db2.gz DQJVNZHHJXETAN-ROUUACIJSA-N 1 0 456.052 3.611 50 0 JHAARO CCOC(=O)c1cnn(-c2ccc(NC(=O)NCCC3CC[NH+](C)CC3)cc2)c1C(F)(F)F ZINC000058327135 195377655 /nfs/dbraw/zinc/37/76/55/195377655.db2.gz NHYRWMDKINCVNP-UHFFFAOYSA-N 1 0 467.492 3.921 50 0 JHAARO CC(=O)c1ccc(C(=O)N2CCC3(C[C@H]3C(=O)N3CC[NH+](C4CCCCC4)CC3)CC2)s1 ZINC000014996460 518306626 /nfs/dbraw/zinc/30/66/26/518306626.db2.gz AJPQGBPYNBQGOP-FQEVSTJZSA-N 1 0 457.640 3.670 50 0 JHAARO CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C2 ZINC000014744040 519533148 /nfs/dbraw/zinc/53/31/48/519533148.db2.gz ZBQMERRRULBTQE-SFHVURJKSA-N 1 0 480.531 3.557 50 0 JHAARO CC(C)CC[C@]1(C2CCN(C(=O)C=Cc3ccc(Cl)cc3)CC2)NC(=O)N(CC[NH+](C)C)C1=O ZINC000014882001 519696057 /nfs/dbraw/zinc/69/60/57/519696057.db2.gz BTSUUFCWBHTAKC-GYAHLDOBSA-N 1 0 489.060 3.880 50 0 JHAARO CC(C)COC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000036146504 519757689 /nfs/dbraw/zinc/75/76/89/519757689.db2.gz VNUJBUXDHUWIGF-YADHBBJMSA-N 1 0 458.530 3.583 50 0 JHAARO CC(C)OC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036309074 519771955 /nfs/dbraw/zinc/77/19/55/519771955.db2.gz WXQYKJIDWNVQMJ-URXFXBBRSA-N 1 0 472.651 3.751 50 0 JHAARO CCC[NH+]1CCN(C(=O)c2cccc(NC(=O)c3nnc(COc4cccc(C)c4)s3)c2)CC1 ZINC000033027396 519856750 /nfs/dbraw/zinc/85/67/50/519856750.db2.gz CHSREXOUVKSBNO-UHFFFAOYSA-N 1 0 479.606 3.846 50 0 JHAARO CCC[NH+]1CCN(CCNC(=O)c2cccc(Nc3cc(-c4ccc(F)cc4)ncn3)c2)CC1 ZINC000033260985 519857990 /nfs/dbraw/zinc/85/79/90/519857990.db2.gz JMAFFBLGSSGHKB-UHFFFAOYSA-N 1 0 462.573 3.784 50 0 JHAARO CCC[NH+]1CCN(CCNC(=O)c2cccc(Nc3cc(-c4cccc(C)c4)ncn3)c2)CC1 ZINC000033260940 519858231 /nfs/dbraw/zinc/85/82/31/519858231.db2.gz MPANXQAVOKLEOL-UHFFFAOYSA-N 1 0 458.610 3.953 50 0 JHAARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)Cn2ncc3c2-c2cc(C)ccc2OC3)cc1 ZINC000008604772 520691289 /nfs/dbraw/zinc/69/12/89/520691289.db2.gz HUQLWAOXXCKLQO-UHFFFAOYSA-N 1 0 462.550 3.888 50 0 JHAARO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccc(OC)cc3CC4)c2C2CC2)C1 ZINC000012217753 520844905 /nfs/dbraw/zinc/84/49/05/520844905.db2.gz XDYGGDPBIAHZBD-OAQYLSRUSA-N 1 0 486.620 3.870 50 0 JHAARO CCCCOc1ccc(-c2cc3c4nnc(CCC(=O)N5CC[NH+](CCC)CC5)n4ccn3n2)cc1 ZINC000064947054 520851541 /nfs/dbraw/zinc/85/15/41/520851541.db2.gz FHFUWDYSOJXXOL-UHFFFAOYSA-N 1 0 489.624 3.710 50 0 JHAARO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccc(OC)cc3CC4)c2C2CC2)C1 ZINC000012217754 520872830 /nfs/dbraw/zinc/87/28/30/520872830.db2.gz XDYGGDPBIAHZBD-NRFANRHFSA-N 1 0 486.620 3.870 50 0 JHAARO CC1CC[NH+](CCCNC(=O)c2cccc(CN3c4ccccc4C(=O)N4CCC[C@@H]4C3=O)c2)CC1 ZINC000035458790 521007905 /nfs/dbraw/zinc/00/79/05/521007905.db2.gz BKLROGOHTCMFKW-AREMUKBSSA-N 1 0 488.632 3.690 50 0 JHAARO CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F ZINC000036309189 521182453 /nfs/dbraw/zinc/18/24/53/521182453.db2.gz XDZKSLVFGKUZPL-UGKGYDQZSA-N 1 0 478.630 3.892 50 0 JHAARO CCOc1ccccc1C[NH+]1CCC([C@@]2(CC)NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000012280500 521481566 /nfs/dbraw/zinc/48/15/66/521481566.db2.gz DSCDQKDYCPDFAF-HHHXNRCGSA-N 1 0 479.577 3.927 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COCC ZINC000036309825 521537232 /nfs/dbraw/zinc/53/72/32/521537232.db2.gz GKVVRBBSLNSRGE-UGKGYDQZSA-N 1 0 464.603 3.501 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)COCC ZINC000036309503 521537752 /nfs/dbraw/zinc/53/77/52/521537752.db2.gz GGJRHBRRDUBYHT-REWPJTCUSA-N 1 0 460.640 3.671 50 0 JHAARO COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CC[N@H+](Cc1cccs1)CC2 ZINC000014991776 521777308 /nfs/dbraw/zinc/77/73/08/521777308.db2.gz HJIALJBMMZIHRX-UHFFFAOYSA-N 1 0 456.539 3.515 50 0 JHAARO COc1cc(C)c(C[NH2+][C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(CC(C)C)C2)cc1C ZINC000020451965 522194800 /nfs/dbraw/zinc/19/48/00/522194800.db2.gz FWVSKEXUZRIWRL-ZCYQVOJMSA-N 1 0 455.618 3.999 50 0 JHAARO COC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(C)C ZINC000036309277 522401555 /nfs/dbraw/zinc/40/15/55/522401555.db2.gz REJLJNWXAGPBGD-RXVVDRJESA-N 1 0 467.031 3.624 50 0 JHAARO COC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)CC(C)C ZINC000036308908 522786772 /nfs/dbraw/zinc/78/67/72/522786772.db2.gz JQXKBJAXEKUDGA-KNQAVFIVSA-N 1 0 481.058 3.872 50 0 JHAARO C[N@H+](CCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CCCCC1 ZINC000033254691 522842131 /nfs/dbraw/zinc/84/21/31/522842131.db2.gz JRHBKVGUSNXPRD-UHFFFAOYSA-N 1 0 456.052 3.512 50 0 JHAARO CN(CCc1noc(-c2ccc(C(=O)NCC[NH+]3CCCC3)cc2)n1)C(=O)Nc1ccc(Cl)cc1 ZINC000033277877 522996349 /nfs/dbraw/zinc/99/63/49/522996349.db2.gz WNJCTDAJGHFBHF-UHFFFAOYSA-N 1 0 496.999 3.922 50 0 JHAARO CCc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1C[C@H]1CCC[N@H+]1CC ZINC000014980897 523686352 /nfs/dbraw/zinc/68/63/52/523686352.db2.gz ANZZDVXGJIWBDQ-RDSFPOOSSA-N 1 0 476.665 3.675 50 0 JHAARO CN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)[C@H]1c1cccs1 ZINC000020507875 523736824 /nfs/dbraw/zinc/73/68/24/523736824.db2.gz NBGXONBKYDIMSE-IZZNHLLZSA-N 1 0 488.657 3.593 50 0 JHAARO CC[C@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064970970 523770870 /nfs/dbraw/zinc/77/08/70/523770870.db2.gz VEWIODXADICTJJ-RUZDIDTESA-N 1 0 498.631 3.931 50 0 JHAARO CCc1ccc(CNC(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccccc3C)c2)cc1 ZINC000033034421 523939375 /nfs/dbraw/zinc/93/93/75/523939375.db2.gz ARETVSYZRVKJHS-UHFFFAOYSA-N 1 0 492.645 3.698 50 0 JHAARO COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NC3CC3)C2)cc1OC ZINC000014745234 524042124 /nfs/dbraw/zinc/04/21/24/524042124.db2.gz WNQVTNQZPZONKM-FCHUYYIVSA-N 1 0 477.605 3.548 50 0 JHAARO C[C@@H](C(=O)N1CCC([C@]2(CCc3ccccc3)NC(=O)N(CC[NH+](C)C)C2=O)CC1)c1ccccc1 ZINC000014971732 524102212 /nfs/dbraw/zinc/10/22/12/524102212.db2.gz DSBIXAPRVXOUNI-MNNSJKJDSA-N 1 0 490.648 3.514 50 0 JHAARO Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)NCc3cccc(F)c3)ccc2N2CC[NH2+]CC2)c1 ZINC000033034433 524196210 /nfs/dbraw/zinc/19/62/10/524196210.db2.gz HPPMEPPEVZDNHK-UHFFFAOYSA-N 1 0 496.608 3.583 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NCc3ccccc3)c2)c(C)c1 ZINC000033121295 524325037 /nfs/dbraw/zinc/32/50/37/524325037.db2.gz YLHZFLOSOWVARF-UHFFFAOYSA-N 1 0 492.645 3.752 50 0 JHAARO C[C@@H](C1CCN(C(=O)c2cn(C3CC3)cc(C(=O)NCC3CCCCC3)c2=O)CC1)[NH+]1CCCC1 ZINC000012509033 524337392 /nfs/dbraw/zinc/33/73/92/524337392.db2.gz YGJUYIHYYRNXOI-FQEVSTJZSA-N 1 0 482.669 3.830 50 0 JHAARO Cc1ccc(C[N@@H+]2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)CC2)cc1 ZINC000027915848 524446055 /nfs/dbraw/zinc/44/60/55/524446055.db2.gz CPYWAPRNCBSIQN-UHFFFAOYSA-N 1 0 483.678 3.747 50 0 JHAARO Cc1ccc(NC(=O)c2nnc(C(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)s2)cc1 ZINC000033061110 525262107 /nfs/dbraw/zinc/26/21/07/525262107.db2.gz QELZRHPJANNYHG-UHFFFAOYSA-N 1 0 467.570 3.880 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3F)ccc2N2CC[NH2+]CC2)cc1C ZINC000033034399 525594833 /nfs/dbraw/zinc/59/48/33/525594833.db2.gz ORCBLIZBJQTPHB-UHFFFAOYSA-N 1 0 496.608 3.583 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NCc3ccccc3)c2)cc1Cl ZINC000033121311 525609837 /nfs/dbraw/zinc/60/98/37/525609837.db2.gz ZICAVAIAVMFNRF-UHFFFAOYSA-N 1 0 499.036 3.789 50 0 JHAARO COc1cccc(OC[C@@H](O)C[NH2+]C2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)c1 ZINC000014884117 526234541 /nfs/dbraw/zinc/23/45/41/526234541.db2.gz CCRDXHQCLHIVTG-DEOSSOPVSA-N 1 0 467.610 3.822 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1 ZINC000021860342 526247646 /nfs/dbraw/zinc/24/76/46/526247646.db2.gz FQIRHDWRZHKSEX-FQEVSTJZSA-N 1 0 457.578 3.692 50 0 JHAARO Cc1nc(C(=O)N2CCOc3ccc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3C2)cs1 ZINC000012247743 526642555 /nfs/dbraw/zinc/64/25/55/526642555.db2.gz WZWKOQRUJGLVSF-UHFFFAOYSA-N 1 0 466.582 3.948 50 0 JHAARO Cc1oc(-c2ccc(Cl)cc2)nc1C[S@@](=O)CC(=O)NCCC[N@H+]1CCC[C@H](C)C1 ZINC000036091437 526731308 /nfs/dbraw/zinc/73/13/08/526731308.db2.gz RVSQVUFQMOPNNC-DFYVNMARSA-N 1 0 452.020 3.790 50 0 JHAARO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1 ZINC000012331347 526923328 /nfs/dbraw/zinc/92/33/28/526923328.db2.gz YOXSGYLKGJSZAH-HXUWFJFHSA-N 1 0 454.534 3.804 50 0 JHAARO O=C(Nc1cccc(C(=O)NCC[NH+]2CCCCC2)c1)c1nnc(COc2ccccc2)s1 ZINC000033027219 527328952 /nfs/dbraw/zinc/32/89/52/527328952.db2.gz ROZWBWNRFVXTAC-UHFFFAOYSA-N 1 0 465.579 3.585 50 0 JHAARO O=C(NC1CC1)c1cn(CC2CCCCC2)cc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1=O ZINC000014984331 527497178 /nfs/dbraw/zinc/49/71/78/527497178.db2.gz JSYGMVJIYBLGAA-UHFFFAOYSA-N 1 0 490.648 3.715 50 0 JHAARO O[C@@H](COCc1ccccc1)C[N@H+](Cc1c(-c2ccccc2F)noc1N1CCOCC1)C1CC1 ZINC000036313374 527658790 /nfs/dbraw/zinc/65/87/90/527658790.db2.gz YSYVSBFEEJQTFD-JOCHJYFZSA-N 1 0 481.568 3.859 50 0 JHAARO O=C(NCCC[NH+]1CCCC1)c1ccc(CN2c3cc(-c4ccccc4)nn3CCC2=O)cc1 ZINC000021879679 527661686 /nfs/dbraw/zinc/66/16/86/527661686.db2.gz LQDUTAANWIKEJB-UHFFFAOYSA-N 1 0 457.578 3.703 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)[C@H]1CCCN(c2nc3ccccc3[nH]2)C1 ZINC000033071782 527667313 /nfs/dbraw/zinc/66/73/13/527667313.db2.gz VCBCTSHJIRCZKI-FQEVSTJZSA-N 1 0 481.044 3.761 50 0 JHAARO CC[NH+](CC)CCOC(=O)c1ccc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2c1 ZINC000002026398 554009216 /nfs/dbraw/zinc/00/92/16/554009216.db2.gz KTSSNNATUXPXHX-UHFFFAOYSA-N 1 0 455.536 3.834 50 0 JHAARO CC[NH+](CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002414281 554193841 /nfs/dbraw/zinc/19/38/41/554193841.db2.gz QWHLTJDBKWQLAN-QFIPXVFZSA-N 1 0 466.534 3.706 50 0 JHAARO O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000004398913 554477168 /nfs/dbraw/zinc/47/71/68/554477168.db2.gz JXYUNDORNGMXEL-YRIIQKNPSA-N 1 0 477.564 3.708 50 0 JHAARO CCOC(=O)c1c2ccc(Br)c(OC[C@@H](O)C[NH2+]C(C)(C)C)c2sc1NC(C)=O ZINC000006599790 554554744 /nfs/dbraw/zinc/55/47/44/554554744.db2.gz YXEMGJLWVXKTDH-LBPRGKRZSA-N 1 0 487.416 3.927 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)cc2)CC1 ZINC000008747362 554650603 /nfs/dbraw/zinc/65/06/03/554650603.db2.gz GMAZJZCCFBABGL-UHFFFAOYSA-N 1 0 484.647 3.621 50 0 JHAARO CCCC[N@H+](CCCNC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O)Cc1ccccc1 ZINC000008932984 554826628 /nfs/dbraw/zinc/82/66/28/554826628.db2.gz BVQDNZGAECQGBP-UHFFFAOYSA-N 1 0 459.594 3.697 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncc2c(C)n(Cc3ccccc3)c(C)c2c1=O ZINC000008965388 554839882 /nfs/dbraw/zinc/83/98/82/554839882.db2.gz MYSBWSLDZYCFMV-HSZRJFAPSA-N 1 0 463.626 3.634 50 0 JHAARO CC1=C(C(=O)Nc2ccc(C(=O)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)cc2)SCCO1 ZINC000009115286 554902125 /nfs/dbraw/zinc/90/21/25/554902125.db2.gz QQZWWDZJCTVOKS-UHFFFAOYSA-N 1 0 498.624 3.701 50 0 JHAARO CC(C)CNS(=O)(=O)c1cc(C(=O)NC[C@H](c2ccccc2)[NH+](C)C)c(Cl)cc1Cl ZINC000009120188 554912825 /nfs/dbraw/zinc/91/28/25/554912825.db2.gz WLOWAUBLGAKJRU-LJQANCHMSA-N 1 0 472.438 3.960 50 0 JHAARO O=C(C[NH2+]CCO)N1N=C(c2cccs2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009130470 554930227 /nfs/dbraw/zinc/93/02/27/554930227.db2.gz ZFHATXWMVPANBJ-HSZRJFAPSA-N 1 0 471.586 3.860 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3nn(C)c4c3COc3ccccc3-4)C[C@@H]2C)c1 ZINC000009252142 555027060 /nfs/dbraw/zinc/02/70/60/555027060.db2.gz QJSDDALYMOLYOT-FQEVSTJZSA-N 1 0 459.594 3.619 50 0 JHAARO COc1cccc(C[NH2+]Cc2cccn2-c2nnc(N3CCN(Cc4ccccc4)CC3)s2)c1 ZINC000009265751 555041573 /nfs/dbraw/zinc/04/15/73/555041573.db2.gz BDJPHSYUYKANBY-UHFFFAOYSA-N 1 0 474.634 3.949 50 0 JHAARO Cc1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1S(=O)(=O)NCc1ccccc1 ZINC000009377268 555138626 /nfs/dbraw/zinc/13/86/26/555138626.db2.gz ZIXLDURZQWKPBA-JOCHJYFZSA-N 1 0 467.591 3.633 50 0 JHAARO CCCn1c2nnc(CCCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)n2c2ccsc2c1=O ZINC000009431465 555200402 /nfs/dbraw/zinc/20/04/02/555200402.db2.gz URAKVVRTAHFOJE-UHFFFAOYSA-N 1 0 492.649 3.619 50 0 JHAARO COc1ccc([C@H](CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)[NH+]2CCCCC2)cc1 ZINC000009465395 555239638 /nfs/dbraw/zinc/23/96/38/555239638.db2.gz BLWPWUAOASRSCA-RPBOFIJWSA-N 1 0 485.650 3.500 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)cc2)CC1 ZINC000009471189 555254651 /nfs/dbraw/zinc/25/46/51/555254651.db2.gz IJRHOSDZHBDVKG-QHCPKHFHSA-N 1 0 462.619 3.870 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)NC(=O)[C@@H]1CCCCN21 ZINC000009528770 555322549 /nfs/dbraw/zinc/32/25/49/555322549.db2.gz LYCFOZYXVTVABL-DEOSSOPVSA-N 1 0 482.028 3.593 50 0 JHAARO O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000009641863 555353013 /nfs/dbraw/zinc/35/30/13/555353013.db2.gz WTZYOBHAXXDYIY-LJQANCHMSA-N 1 0 466.538 3.810 50 0 JHAARO C=C1C(N2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)=NS(=O)(=O)C1c1ccc(C(C)C)cc1 ZINC000009641984 555353434 /nfs/dbraw/zinc/35/34/34/555353434.db2.gz NCCXLTXGOCLRCQ-UHFFFAOYSA-N 1 0 486.682 3.597 50 0 JHAARO C=C1C(N2CCC(C(=O)NC[C@H]3CCC[N@H+]3CC)CC2)=NS(=O)(=O)C1c1ccc(C(C)C)cc1 ZINC000009641961 555353488 /nfs/dbraw/zinc/35/34/88/555353488.db2.gz JWBLVHYLRGETJF-HSZRJFAPSA-N 1 0 486.682 3.595 50 0 JHAARO COc1ccc([C@@H](CNC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)[NH+]2CCCC2)cc1 ZINC000009665520 555376508 /nfs/dbraw/zinc/37/65/08/555376508.db2.gz NWFWLDZKXCSJNW-XUZZJYLKSA-N 1 0 450.583 3.892 50 0 JHAARO CC[NH+](CC)CCNC(=O)CCC(=O)Nc1ccc2nc(N3CCC(C)CC3)cc(C)c2c1 ZINC000009598035 555415781 /nfs/dbraw/zinc/41/57/81/555415781.db2.gz LQBVGCZKDCXSMS-UHFFFAOYSA-N 1 0 453.631 3.956 50 0 JHAARO C[N@@H+]1CCC[C@H](OC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C1 ZINC000009705101 555429763 /nfs/dbraw/zinc/42/97/63/555429763.db2.gz XOOGWVFGGWEVJT-KRWDZBQOSA-N 1 0 453.358 3.501 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)C[C@@H]2C)c1 ZINC000009738288 555469818 /nfs/dbraw/zinc/46/98/18/555469818.db2.gz NWCRVUNKPIKMNQ-NRFANRHFSA-N 1 0 494.661 3.869 50 0 JHAARO CCOc1ccc(NC(=O)CSc2nc(=O)n(CC[NH+](CC)CC)c3c2CCCC3)cc1 ZINC000009746994 555478947 /nfs/dbraw/zinc/47/89/47/555478947.db2.gz LBNZDRJOGAUHNM-UHFFFAOYSA-N 1 0 458.628 3.593 50 0 JHAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000009764421 555490360 /nfs/dbraw/zinc/49/03/60/555490360.db2.gz SSPPBUXYFMPOCV-FQEVSTJZSA-N 1 0 474.399 3.848 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3ccc4c(c3)nc3n(c4=O)CCCCC3)C[C@@H]2C)c1 ZINC000009777084 555495663 /nfs/dbraw/zinc/49/56/63/555495663.db2.gz PTFUOMLHRCIIIB-QFIPXVFZSA-N 1 0 487.648 3.762 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccc1 ZINC000009790425 555509444 /nfs/dbraw/zinc/50/94/44/555509444.db2.gz JMFWYTXNSGEZSL-QHCPKHFHSA-N 1 0 495.601 3.681 50 0 JHAARO CN(C)S(=O)(=O)c1cccc(NC(=O)CNc2ccccc2C[N@H+](C)C2CCCCC2)c1 ZINC000009799351 555515943 /nfs/dbraw/zinc/51/59/43/555515943.db2.gz SNGFPTXPESZYCE-UHFFFAOYSA-N 1 0 458.628 3.752 50 0 JHAARO Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[NH2+]CCSc1ncc(C(F)(F)F)cc1Cl ZINC000009812780 555520511 /nfs/dbraw/zinc/52/05/11/555520511.db2.gz HQFMRFXARNNJLZ-AWEZNQCLSA-N 1 0 482.981 3.809 50 0 JHAARO C[N@H+](CCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)C1CCCCC1 ZINC000009823166 555524763 /nfs/dbraw/zinc/52/47/63/555524763.db2.gz SBQTZDJZMZRGRQ-UHFFFAOYSA-N 1 0 489.595 3.919 50 0 JHAARO Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1CCC[NH+]1CCOCC1 ZINC000019891181 555530106 /nfs/dbraw/zinc/53/01/06/555530106.db2.gz AIGULONESZKCDJ-UHFFFAOYSA-N 1 0 464.957 3.795 50 0 JHAARO CC(=O)Nc1ccccc1-c1nc2ccc(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc2[nH]c1=O ZINC000009833426 555536116 /nfs/dbraw/zinc/53/61/16/555536116.db2.gz JDQIOKMSYUXUIX-HDICACEKSA-N 1 0 475.593 3.646 50 0 JHAARO CCOc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3ccc(OC)cc3OC)CC2)CC1 ZINC000009849664 555551741 /nfs/dbraw/zinc/55/17/41/555551741.db2.gz SFVGOABHRCOFGY-UHFFFAOYSA-N 1 0 467.610 3.663 50 0 JHAARO COc1ccc(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000010213378 555647225 /nfs/dbraw/zinc/64/72/25/555647225.db2.gz JIVWNSODSVEKSC-XMMPIXPASA-N 1 0 493.629 3.520 50 0 JHAARO CC1CC[NH+](CCCNS(=O)(=O)c2cc(Br)ccc2Br)CC1 ZINC000010219878 555653303 /nfs/dbraw/zinc/65/33/03/555653303.db2.gz SFWDPUZEVDKYMW-UHFFFAOYSA-N 1 0 454.228 3.612 50 0 JHAARO Cc1oc(-c2ccc(C)cc2)nc1CS(=O)(=O)CC(=O)NCCC[NH+](CC(C)C)CC(C)C ZINC000020241872 555737705 /nfs/dbraw/zinc/73/77/05/555737705.db2.gz FHUGQHFIQZAOID-UHFFFAOYSA-N 1 0 477.671 3.994 50 0 JHAARO CCCC[NH+](CCCC)CCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C ZINC000020242014 555738317 /nfs/dbraw/zinc/73/83/17/555738317.db2.gz WBEZTGABHLGISE-UHFFFAOYSA-N 1 0 479.643 3.592 50 0 JHAARO CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)CC2)cc1 ZINC000010813750 555741898 /nfs/dbraw/zinc/74/18/98/555741898.db2.gz KVLTVBDQSVOHTO-UHFFFAOYSA-N 1 0 463.688 3.810 50 0 JHAARO CCOc1ccccc1CN1C[C@H](Sc2ccc(OC)cc2)C[C@H]1C(=O)N1CCC[N@H+](C)CC1 ZINC000020256598 555744061 /nfs/dbraw/zinc/74/40/61/555744061.db2.gz RNILGLVFDJHNLJ-RPBOFIJWSA-N 1 0 483.678 3.993 50 0 JHAARO CC[C@@]1(C2CC[NH+](Cc3cc(F)cc(F)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000011784062 555815561 /nfs/dbraw/zinc/81/55/61/555815561.db2.gz STOBSERJRRFETF-VWLOTQADSA-N 1 0 471.504 3.806 50 0 JHAARO CN(C[C@H]1CCC[N@H+](C)C1)C(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)N2CCSCC2)c1 ZINC000014537450 555827025 /nfs/dbraw/zinc/82/70/25/555827025.db2.gz QITKRXJIXAIRNL-FQEVSTJZSA-N 1 0 487.691 3.505 50 0 JHAARO Cc1ccccc1[C@]1(CC(=O)N(C)CC[C@H](C)[NH+]2CCCC2)CC(=O)N(Cc2ccccc2)C1=O ZINC000011815255 555830238 /nfs/dbraw/zinc/83/02/38/555830238.db2.gz BADYAYTYDMECOY-IADCTJSHSA-N 1 0 475.633 3.915 50 0 JHAARO O=C(c1cncs1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CC[NH+]2CCCCC2)C1 ZINC000014541097 555831447 /nfs/dbraw/zinc/83/14/47/555831447.db2.gz UTMZZFSAUHLHBG-UHFFFAOYSA-N 1 0 466.582 3.795 50 0 JHAARO Cc1c(C)n(CCC[NH+]2CCOCC2)c2ncn3nc(-c4ccccc4Br)nc3c12 ZINC000020592259 555838608 /nfs/dbraw/zinc/83/86/08/555838608.db2.gz XBMIOLZURMUORC-UHFFFAOYSA-N 1 0 469.387 3.848 50 0 JHAARO CC(=O)N1CCC[C@H]1C(=O)N1CCOc2ccc(C[NH+]3CCC(OCc4ccccc4)CC3)cc2C1 ZINC000011872324 555847491 /nfs/dbraw/zinc/84/74/91/555847491.db2.gz BIPOKRAMOYOGIT-MHZLTWQESA-N 1 0 491.632 3.600 50 0 JHAARO COCc1c(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000015007291 555851551 /nfs/dbraw/zinc/85/15/51/555851551.db2.gz HUUZTHKAPFFQHH-FDDCHVKYSA-N 1 0 478.572 3.609 50 0 JHAARO CCc1c(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c(=O)cc(C)n1C[C@H]1CCC[N@H+]1CC ZINC000015072835 555871635 /nfs/dbraw/zinc/87/16/35/555871635.db2.gz MBNBJCSDLUZFGU-HSZRJFAPSA-N 1 0 464.654 3.783 50 0 JHAARO COc1cccc(CNc2ncnc3sc(C(=O)N4CCC([N@@H+]5CCC[C@H](O)C5)CC4)c(C)c32)c1 ZINC000011996110 555878163 /nfs/dbraw/zinc/87/81/63/555878163.db2.gz RXVNJDQJVNIRDM-FQEVSTJZSA-N 1 0 495.649 3.682 50 0 JHAARO COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CC[NH+](CCCn3cccn3)CC2)[C@H]1OC ZINC000012098942 555906137 /nfs/dbraw/zinc/90/61/37/555906137.db2.gz NSTVCWAXXXPOPK-FTJBHMTQSA-N 1 0 474.605 3.815 50 0 JHAARO COc1cccc(-n2c(CNC(=O)Cc3cccc(C(F)(F)F)c3)nnc2SCC[NH+](C)C)c1 ZINC000012149859 555922006 /nfs/dbraw/zinc/92/20/06/555922006.db2.gz PMIOXZBREOUJOC-UHFFFAOYSA-N 1 0 493.555 3.807 50 0 JHAARO COc1cc(OC)c(OC)cc1C[NH+]1CCC2(C[C@H]2C(=O)N2CCN(Cc3ccccc3)CC2)CC1 ZINC000012157997 555929402 /nfs/dbraw/zinc/92/94/02/555929402.db2.gz BOWPTJDOBLRRSE-DEOSSOPVSA-N 1 0 493.648 3.659 50 0 JHAARO O=C(c1ccc(N2CCC([NH2+]CC3(c4ccccc4)CCOCC3)CC2)cc1)N1CCC[C@H](O)C1 ZINC000012161350 555930991 /nfs/dbraw/zinc/93/09/91/555930991.db2.gz MFKSHFMQKYGJFH-MHZLTWQESA-N 1 0 477.649 3.590 50 0 JHAARO C[C@H](CCN(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O)[NH+]1CCCC1 ZINC000012186109 555936709 /nfs/dbraw/zinc/93/67/09/555936709.db2.gz BHRIJDUABPJIJE-DFHRPNOPSA-N 1 0 467.654 3.987 50 0 JHAARO Cc1cc(C)cc(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CC[NH+](C)C)C3=O)CC2)c1 ZINC000012191089 555938088 /nfs/dbraw/zinc/93/80/88/555938088.db2.gz MJSPMGTUHRFRKQ-GDLZYMKVSA-N 1 0 490.648 3.641 50 0 JHAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2cc3ccc(F)cc3n(Cc3ccccn3)c2=O)C1 ZINC000012209856 555942717 /nfs/dbraw/zinc/94/27/17/555942717.db2.gz KWCIGFNRAFNCHF-FQEVSTJZSA-N 1 0 450.558 3.664 50 0 JHAARO C[C@@]1(C(=O)NC2CCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CC[NH+]1CCCCCC1 ZINC000015678190 555943052 /nfs/dbraw/zinc/94/30/52/555943052.db2.gz PIAVQUXEACOQJO-SANMLTNESA-N 1 0 452.599 3.897 50 0 JHAARO O=C(NCc1cccnc1)c1ccc(N2CCC([NH2+]CC[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000012242854 555945861 /nfs/dbraw/zinc/94/58/61/555945861.db2.gz OPAFYLFNIVEFLJ-RUZDIDTESA-N 1 0 472.589 3.800 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000015722285 555956817 /nfs/dbraw/zinc/95/68/17/555956817.db2.gz KWMFTKZSUNMOAB-NRFANRHFSA-N 1 0 474.671 3.587 50 0 JHAARO Cc1cccc(C)c1NC(=O)CNC(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022917420 555971077 /nfs/dbraw/zinc/97/10/77/555971077.db2.gz ILFHGQLFUGTAED-UHFFFAOYSA-N 1 0 470.617 3.765 50 0 JHAARO O=C(Cn1cncn1)N1CCC(Oc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000012451089 555980921 /nfs/dbraw/zinc/98/09/21/555980921.db2.gz NYQRTHALVPGPGJ-UHFFFAOYSA-N 1 0 473.621 3.803 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)[NH+](C)C)cc1 ZINC000012526394 555994739 /nfs/dbraw/zinc/99/47/39/555994739.db2.gz GWCMQHSUMBHFOV-XMMPIXPASA-N 1 0 485.581 3.976 50 0 JHAARO C[C@@H]([NH2+][C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(-n2ccnc2)cc1 ZINC000012532440 556002580 /nfs/dbraw/zinc/00/25/80/556002580.db2.gz YLAWPHFNAPVCBL-UXHICEINSA-N 1 0 481.622 3.725 50 0 JHAARO CC[NH+]1CCN([C@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 ZINC000023086546 556007784 /nfs/dbraw/zinc/00/77/84/556007784.db2.gz MINFGJMTDUAVDC-XMMPIXPASA-N 1 0 452.986 3.686 50 0 JHAARO C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc2)CC1 ZINC000023228125 556032433 /nfs/dbraw/zinc/03/24/33/556032433.db2.gz NOCYWZRSGRKAGR-AHRSHGDUSA-N 1 0 450.627 3.584 50 0 JHAARO COc1ccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](N2CC[NH+](C(C)C)CC2)C4)cc1 ZINC000023362213 556049430 /nfs/dbraw/zinc/04/94/30/556049430.db2.gz RLDOWENKRVLENY-FQEVSTJZSA-N 1 0 466.651 3.593 50 0 JHAARO O[C@@H](COC[C@H]1COc2ccccc2O1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023473275 556074318 /nfs/dbraw/zinc/07/43/18/556074318.db2.gz KJMNBTFDTVAIRH-FTJBHMTQSA-N 1 0 474.601 3.611 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015959271 556091126 /nfs/dbraw/zinc/09/11/26/556091126.db2.gz FKJSGNLOBVBLTD-SODQHWRNSA-N 1 0 479.580 3.509 50 0 biogenic JHAARO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2cc(Br)cc(C)c2OC)c1 ZINC000016269696 556131976 /nfs/dbraw/zinc/13/19/76/556131976.db2.gz VWUSAQXMJKLCRH-UHFFFAOYSA-N 1 0 476.371 3.557 50 0 JHAARO CC(C)[C@H](CNc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c21)[NH+]1CCOCC1 ZINC000012943230 556155850 /nfs/dbraw/zinc/15/58/50/556155850.db2.gz DYZNQKDWRRTCPA-QFIPXVFZSA-N 1 0 481.666 3.959 50 0 JHAARO COc1ccc([C@@H](CNC(=O)CSc2ncn(-c3ccccc3)n2)[NH+]2CCCCC2)cc1 ZINC000012953596 556161109 /nfs/dbraw/zinc/16/11/09/556161109.db2.gz QTWIWDNKWZFOBZ-JOCHJYFZSA-N 1 0 451.596 3.711 50 0 JHAARO Cc1cc(O)c([C@@H](c2ccccc2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1cccnc1 ZINC000016993860 556198348 /nfs/dbraw/zinc/19/83/48/556198348.db2.gz LIMIFQPSCGPPQK-HHHXNRCGSA-N 1 0 467.573 3.612 50 0 JHAARO O=C1C[C@H]([NH+]2CCC(n3nnc(-c4cccs4)n3)CC2)C(=O)N1c1cccc2ccccc21 ZINC000025174526 556202289 /nfs/dbraw/zinc/20/22/89/556202289.db2.gz YCHDFFNZDLBVEQ-FQEVSTJZSA-N 1 0 458.547 3.524 50 0 JHAARO COc1ccc([C@H](CNC(=O)CSc2nnc(-c3ccco3)n2C)[NH+]2CCCCC2)cc1 ZINC000013021559 556211790 /nfs/dbraw/zinc/21/17/90/556211790.db2.gz BAXZKPOKPDVIGX-IBGZPJMESA-N 1 0 455.584 3.519 50 0 JHAARO O=C(Cn1c(=O)cnc2ccccc21)NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1 ZINC000026402682 556253122 /nfs/dbraw/zinc/25/31/22/556253122.db2.gz UXFKBIPQVQLPTG-UHFFFAOYSA-N 1 0 452.558 3.976 50 0 JHAARO CCOc1ccc(C(=O)N2CCN(c3nc(N4CCCCC4)cc(C)[nH+]3)CC2)cc1OCC ZINC000017315432 556257493 /nfs/dbraw/zinc/25/74/93/556257493.db2.gz ALKDSYMFLYUNOL-UHFFFAOYSA-N 1 0 453.587 3.535 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)[NH+](C)C)cc1 ZINC000017913338 556270978 /nfs/dbraw/zinc/27/09/78/556270978.db2.gz JDEJTRNXFOZARE-VWLOTQADSA-N 1 0 477.561 3.754 50 0 JHAARO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccc(OC)cc3)[NH+](C)C)cc2)cc1 ZINC000017913427 556271316 /nfs/dbraw/zinc/27/13/16/556271316.db2.gz WIFVUDLLHUSSCS-VWLOTQADSA-N 1 0 497.617 3.927 50 0 JHAARO CN(c1ccccc1)c1ccc(C[NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000013112550 556314084 /nfs/dbraw/zinc/31/40/84/556314084.db2.gz YZOGPDTUPXVKDC-UHFFFAOYSA-N 1 0 451.592 3.765 50 0 JHAARO COc1ccccc1[C@@H]1CCC[N@@H+]1C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 ZINC000019217883 556334525 /nfs/dbraw/zinc/33/45/25/556334525.db2.gz GXWLXNFSEKPBKR-MHZLTWQESA-N 1 0 492.664 3.563 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)[NH+]2CCCCC2)cc1 ZINC000013128535 556347930 /nfs/dbraw/zinc/34/79/30/556347930.db2.gz FDKYNXPFUJETHC-RUZDIDTESA-N 1 0 497.617 3.724 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(-c2ccc(C[NH2+]C[C@@H]3COc4ccccc4O3)o2)cc1 ZINC000032740380 556480095 /nfs/dbraw/zinc/48/00/95/556480095.db2.gz HHRJAEQXYIMMCK-HXUWFJFHSA-N 1 0 456.564 3.907 50 0 JHAARO O=C(CCN1C(=O)COc2ccccc21)Nc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000032912911 556537222 /nfs/dbraw/zinc/53/72/22/556537222.db2.gz MTNKOCPUQWFISQ-UHFFFAOYSA-N 1 0 484.600 3.759 50 0 JHAARO CC(=O)N1C[C@@H](C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)Oc2ccccc21 ZINC000057358696 569599168 /nfs/dbraw/zinc/59/91/68/569599168.db2.gz MMLWYNXAWDCWRX-MHZLTWQESA-N 1 0 470.573 3.761 50 0 JHAARO O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000008724255 569599681 /nfs/dbraw/zinc/59/96/81/569599681.db2.gz NRVDKDMDQAIHIQ-QFIPXVFZSA-N 1 0 473.614 3.529 50 0 JHAARO O=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)NCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000032995319 569610223 /nfs/dbraw/zinc/61/02/23/569610223.db2.gz AFPNLORNMSLFBT-UHFFFAOYSA-N 1 0 498.697 3.570 50 0 JHAARO O=C(C[NH2+]C1(c2ccc(Cl)cc2)CCCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000062590192 569612466 /nfs/dbraw/zinc/61/24/66/569612466.db2.gz JQBNFYZAPFSXCQ-UHFFFAOYSA-N 1 0 492.041 3.749 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)CCn3c4cc(C)c(C)cc4nc(C)c3=O)C[C@H]2C)c1 ZINC000033005737 569614430 /nfs/dbraw/zinc/61/44/30/569614430.db2.gz QBZFIBWUBMIVBU-HSZRJFAPSA-N 1 0 489.664 3.737 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000062728330 569614682 /nfs/dbraw/zinc/61/46/82/569614682.db2.gz LWJAQICUYQWYDB-UHFFFAOYSA-N 1 0 492.645 3.576 50 0 JHAARO CC[NH+](CC)CCNC(=O)CN(C)c1nn2c(nc(-c3ccc(OC)cc3)c2NC(C)(C)C)s1 ZINC000064703528 569624279 /nfs/dbraw/zinc/62/42/79/569624279.db2.gz QWEMIDZZIFWHJF-UHFFFAOYSA-N 1 0 487.674 3.571 50 0 JHAARO C[C@H](C(=O)NCC[NH+]1CCC(Cc2ccccc2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064776061 569627857 /nfs/dbraw/zinc/62/78/57/569627857.db2.gz YWGRIZMIEIMYKA-HXUWFJFHSA-N 1 0 471.605 3.520 50 0 JHAARO CC(C)c1ccc(NC(=O)c2cnn3c2n(C)c2c(c3=O)C[N@@H+](Cc3ccccc3)CC2)cc1 ZINC000064836033 569636832 /nfs/dbraw/zinc/63/68/32/569636832.db2.gz HKAIWKDWVIVHBM-UHFFFAOYSA-N 1 0 455.562 3.967 50 0 JHAARO Cc1nc2cc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)ccc2n(Cc2ccccc2)c1=O ZINC000064859453 569639156 /nfs/dbraw/zinc/63/91/56/569639156.db2.gz AUYINYAVJALAIC-UHFFFAOYSA-N 1 0 466.585 3.931 50 0 JHAARO Cc1cccc(C(=O)N2CCc3nc(N4CC[NH+](C5CCCCC5)CC4)nc(N(C)C)c3C2)c1 ZINC000034676801 569641630 /nfs/dbraw/zinc/64/16/30/569641630.db2.gz UNMYWRWGQPBUDD-UHFFFAOYSA-N 1 0 462.642 3.504 50 0 JHAARO C[C@H](C(=O)NCCC[N@H+](C)C1CCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000065061882 569655626 /nfs/dbraw/zinc/65/56/26/569655626.db2.gz HHFAZKBKLWTYAG-SFHVURJKSA-N 1 0 455.690 3.556 50 0 JHAARO C[N@H+](CCCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)C1CCCCC1 ZINC000065062040 569655659 /nfs/dbraw/zinc/65/56/59/569655659.db2.gz UKMSKBALHZXLCU-UHFFFAOYSA-N 1 0 476.108 3.963 50 0 JHAARO C[C@@H](C(=O)NCCC[NH+]1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062284 569655776 /nfs/dbraw/zinc/65/57/76/569655776.db2.gz PSGPJNQBCRPIGO-QGZVFWFLSA-N 1 0 476.108 3.821 50 0 JHAARO Cc1ccc(CNC2=[NH+]CCNC23CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC3)cc1 ZINC000065074717 569657361 /nfs/dbraw/zinc/65/73/61/569657361.db2.gz TYQBAPQIXFEZQH-UHFFFAOYSA-N 1 0 468.667 3.607 50 0 biogenic JHAARO CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)C(=O)CCC(=O)OCC ZINC000034835549 569665101 /nfs/dbraw/zinc/66/51/01/569665101.db2.gz VABZNKGZHPCIQF-UHFFFAOYSA-N 1 0 487.620 3.544 50 0 JHAARO Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CC[NH+](Cc2ccccc2F)CC1 ZINC000065329755 569674905 /nfs/dbraw/zinc/67/49/05/569674905.db2.gz DBXDSJLAHONCOY-UHFFFAOYSA-N 1 0 454.546 3.735 50 0 JHAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccc(F)cc1)=N2 ZINC000035373001 569683521 /nfs/dbraw/zinc/68/35/21/569683521.db2.gz GLBHILKGMHELRA-UHFFFAOYSA-N 1 0 482.581 3.982 50 0 JHAARO O=C(NCCC[NH+]1CCCCC1)C1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1 ZINC000035401228 569690807 /nfs/dbraw/zinc/69/08/07/569690807.db2.gz JSCXJRJPJPPCQP-UHFFFAOYSA-N 1 0 487.648 3.653 50 0 JHAARO NC(=O)C1CC[NH+](Cc2cccc(NC(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000068744790 569692134 /nfs/dbraw/zinc/69/21/34/569692134.db2.gz MIIMVWVHUVQZBW-FADFPCINSA-N 1 0 492.664 3.530 50 0 JHAARO Cc1cc(C)c(C(=O)N2CCC[C@@H](C(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)C2)[nH]1 ZINC000035422128 569692512 /nfs/dbraw/zinc/69/25/12/569692512.db2.gz ZNOJHESSLNYJLV-JOCHJYFZSA-N 1 0 454.590 3.651 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)[C@H]2CCCc3ccccc32)c1 ZINC000069559463 569693242 /nfs/dbraw/zinc/69/32/42/569693242.db2.gz HKYPPWLONHDMGZ-DEOSSOPVSA-N 1 0 498.693 3.918 50 0 JHAARO O=C(NCCCC[NH+]1CCN(Cc2ccccc2)CC1)c1ccc(NC(=O)c2ccccn2)cc1 ZINC000070004285 569694621 /nfs/dbraw/zinc/69/46/21/569694621.db2.gz FBNCGDGNIDNFDS-UHFFFAOYSA-N 1 0 471.605 3.662 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc2c(cc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)n2C)c1 ZINC000035446541 569695926 /nfs/dbraw/zinc/69/59/26/569695926.db2.gz KVCMRVXPKLNLMV-UHFFFAOYSA-N 1 0 482.650 3.603 50 0 JHAARO COCCCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000035907818 569723437 /nfs/dbraw/zinc/72/34/37/569723437.db2.gz ZVOBCXGXGRHSIF-JTHBVZDNSA-N 1 0 461.528 3.721 50 0 JHAARO CC(C)NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@H]12 ZINC000035908100 569723901 /nfs/dbraw/zinc/72/39/01/569723901.db2.gz NAYZNTXGXVJWJY-JTHBVZDNSA-N 1 0 461.528 3.972 50 0 JHAARO O=C(NC[C@@H]1CCCO1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000035908086 569723916 /nfs/dbraw/zinc/72/39/16/569723916.db2.gz RELDWTWMSMMLHR-VWPQPMDRSA-N 1 0 451.533 3.606 50 0 JHAARO C[NH2+]Cc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1 ZINC000096170459 569737071 /nfs/dbraw/zinc/73/70/71/569737071.db2.gz JZCWLJDSIRUGIN-UHFFFAOYSA-N 1 0 463.563 3.949 50 0 investigational JHAARO COc1ccccc1C1=NN(C(=O)C[NH2+]CCO)[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)C1 ZINC000097104957 569744153 /nfs/dbraw/zinc/74/41/53/569744153.db2.gz RTLZIDYWPIWCDA-SANMLTNESA-N 1 0 495.583 3.808 50 0 JHAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000100150910 569754102 /nfs/dbraw/zinc/75/41/02/569754102.db2.gz ZNQXQVBJFKGRBH-AIKBEYBBSA-N 1 0 465.553 3.612 50 0 JHAARO CCCC[C@@H](O)C[NH+]1CCN(c2nc(C)nc(COC)c2Cc2c(F)cccc2Cl)CC1 ZINC000036340865 569764096 /nfs/dbraw/zinc/76/40/96/569764096.db2.gz JXASAJUHDBHZNG-GOSISDBHSA-N 1 0 465.013 3.988 50 0 JHAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccc(OC)cc3OC)C[C@H]2c2ccc(C)cc2C)CC1 ZINC000036345775 569768175 /nfs/dbraw/zinc/76/81/75/569768175.db2.gz JIJPXDBIVRHQJJ-VWLOTQADSA-N 1 0 464.610 3.636 50 0 JHAARO COc1cccc([C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)[NH+](C)C)c1 ZINC000036488175 569776381 /nfs/dbraw/zinc/77/63/81/569776381.db2.gz DPVQTPHGUIRCED-HTAPYJJXSA-N 1 0 494.057 3.802 50 0 JHAARO CCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCC[NH+](C)C)co3)cc2[C@@H]1c1cccc(F)c1 ZINC000037604847 569798624 /nfs/dbraw/zinc/79/86/24/569798624.db2.gz LNMJAYJXOFZNCZ-SANMLTNESA-N 1 0 494.567 3.568 50 0 JHAARO CC[NH+]1CCN(c2ccccc2NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)CC1 ZINC000039996377 569813471 /nfs/dbraw/zinc/81/34/71/569813471.db2.gz QOHYBSDLVTULFE-UHFFFAOYSA-N 1 0 478.622 3.545 50 0 JHAARO C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000040118669 569816413 /nfs/dbraw/zinc/81/64/13/569816413.db2.gz LMDMVSXDMODIHH-MUUNZHRXSA-N 1 0 474.605 3.678 50 0 JHAARO CC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC(C[NH+]4CCCCCC4)CC3)cc21 ZINC000040451021 569829294 /nfs/dbraw/zinc/82/92/94/569829294.db2.gz QJFMFOPWQUDCKC-UHFFFAOYSA-N 1 0 498.487 3.635 50 0 JHAARO COCC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)[C@H](C)C(C)(C)O ZINC000105004040 569849655 /nfs/dbraw/zinc/84/96/55/569849655.db2.gz NNRJFUMDJMRWMN-KNQAVFIVSA-N 1 0 460.640 3.669 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000107177391 569856251 /nfs/dbraw/zinc/85/62/51/569856251.db2.gz KEQYJSODVIVFTK-LYXWCMDISA-N 1 0 469.463 3.753 50 0 JHAARO C[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1)[NH+]1CCC(C)CC1 ZINC000195529615 569873531 /nfs/dbraw/zinc/87/35/31/569873531.db2.gz DQJVNZHHJXETAN-MSOLQXFVSA-N 1 0 456.052 3.611 50 0 JHAARO O=C1Nc2c(cccc2Cl)[C@]12[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000230005344 570043332 /nfs/dbraw/zinc/04/33/32/570043332.db2.gz XHDWXUHYPICKIX-FSBGXSNOSA-N 1 0 486.753 3.534 50 0 JHAARO O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000230020051 570043502 /nfs/dbraw/zinc/04/35/02/570043502.db2.gz ASURZQRPSMSXKP-YCAMKHIRSA-N 1 0 453.473 3.980 50 0 JHAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@@H](C(=O)NCc1ccncc1)C2 ZINC000230128839 570045192 /nfs/dbraw/zinc/04/51/92/570045192.db2.gz XQXIWTZFDQYWAV-AHWVRZQESA-N 1 0 477.008 3.923 50 0 JHAARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000245246438 570059279 /nfs/dbraw/zinc/05/92/79/570059279.db2.gz LVJWWMCVUALAEJ-IDPPLZKOSA-N 1 0 479.964 3.651 50 0 JHAARO CC(C)OC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)CC1CC1 ZINC000245325615 570064249 /nfs/dbraw/zinc/06/42/49/570064249.db2.gz BJPMZBVDTOYAQI-XUZZJYLKSA-N 1 0 490.641 3.890 50 0 JHAARO CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C1CC1 ZINC000245329649 570066370 /nfs/dbraw/zinc/06/63/70/570066370.db2.gz URESGDSICBJLBE-SIKLNZKXSA-N 1 0 479.042 3.768 50 0 JHAARO COc1ccccc1N1C(=O)[C@@H]2[C@H](C)[NH2+][C@@]3(c4ccccc4N(C/C=C\c4ccccc4)C3=O)[C@H]2C1=O ZINC000247955907 570071486 /nfs/dbraw/zinc/07/14/86/570071486.db2.gz MBDBZKCQRBCWCM-HOGWATPTSA-N 1 0 493.563 3.748 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc(C)cc3Br)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000248111618 570074369 /nfs/dbraw/zinc/07/43/69/570074369.db2.gz SQMDTXRIWXMHHW-VWEIPLKFSA-N 1 0 494.389 3.603 50 0 JHAARO C[C@@H]1CN(C[C@@H]2CCCN2C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)C[C@H](C)O1 ZINC000251701525 570079503 /nfs/dbraw/zinc/07/95/03/570079503.db2.gz OCYTZFAMNMCVNJ-HNJRGHQBSA-N 1 0 482.452 3.946 50 0 JHAARO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)c1c(O)c3ccccc3c(O)c12 ZINC000252494996 570082141 /nfs/dbraw/zinc/08/21/41/570082141.db2.gz OKEAVKXCBCXNTC-XHUOMKRRSA-N 1 0 469.537 3.882 50 0 JHAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000252517201 570082897 /nfs/dbraw/zinc/08/28/97/570082897.db2.gz BWYQYIZSZDPTBN-ZQDYSYBYSA-N 1 0 456.329 3.733 50 0 JHAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000252517200 570083029 /nfs/dbraw/zinc/08/30/29/570083029.db2.gz BWYQYIZSZDPTBN-YRAONVGVSA-N 1 0 456.329 3.733 50 0 JHAARO COc1ccc(F)c(C[C@]2(CCC(=O)N3CC[NH+]([C@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)c1 ZINC000299763880 570175045 /nfs/dbraw/zinc/17/50/45/570175045.db2.gz GHVGKRFYIFABNA-PWUYWRBVSA-N 1 0 493.623 3.508 50 0 JHAARO Cc1cc(C)n(Cc2nnc(N3CC[NH+](Cc4ccccc4)CC3)n2Cc2ccccc2C)n1 ZINC000408524846 570185704 /nfs/dbraw/zinc/18/57/04/570185704.db2.gz DPFFQYIHYIIJRX-UHFFFAOYSA-N 1 0 455.610 3.819 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1 ZINC000004760127 194395638 /nfs/dbraw/zinc/39/56/38/194395638.db2.gz VJLGUUXDMMFQHN-YADHBBJMSA-N 1 0 459.612 3.524 50 0 JHAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000009253245 194636791 /nfs/dbraw/zinc/63/67/91/194636791.db2.gz BOMQOQZAXBLLAJ-RUZDIDTESA-N 1 0 499.677 3.903 50 0 JHAARO Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000009951252 195033746 /nfs/dbraw/zinc/03/37/46/195033746.db2.gz BJNRNMKZQSSFPC-UHFFFAOYSA-N 1 0 463.607 3.545 50 0 JHAARO O=C1C[C@@H]([NH2+]C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1c1ccc(F)cc1 ZINC000009933921 195025944 /nfs/dbraw/zinc/02/59/44/195025944.db2.gz OETJQQIZVBNSIO-QGZVFWFLSA-N 1 0 470.854 3.783 50 0 JHAARO CC[NH+](CC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(SC)cc1 ZINC000009936602 195027984 /nfs/dbraw/zinc/02/79/84/195027984.db2.gz NUVQPJOGLWQZGO-ZEQRLZLVSA-N 1 0 485.650 3.794 50 0 JHAARO CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)c1 ZINC000012694647 195089673 /nfs/dbraw/zinc/08/96/73/195089673.db2.gz FJQRPGWKPOBXRP-JOCHJYFZSA-N 1 0 455.624 3.644 50 0 JHAARO Cc1ccc(N2C(=O)N(CC(=O)NC[C@@H](c3cccs3)[NH+]3CCC(C)CC3)C(=O)[C@H]2C)cc1 ZINC000012731312 195098764 /nfs/dbraw/zinc/09/87/64/195098764.db2.gz DQYHYCUYHSFBBS-CTNGQTDRSA-N 1 0 468.623 3.803 50 0 JHAARO O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2cc[nH+]cc2)CC1)c1ccccc1Cl ZINC000012786150 195128339 /nfs/dbraw/zinc/12/83/39/195128339.db2.gz JGKWREJOMWBACH-RUZDIDTESA-N 1 0 487.991 3.906 50 0 JHAARO CC[NH+](CC)CCCNC(=O)c1cccc(N2C(=O)N3CCc4c5ccccc5[nH]c4[C@@]3(C)C2=O)c1 ZINC000012865184 195161275 /nfs/dbraw/zinc/16/12/75/195161275.db2.gz QYLARILJIBLDDC-NDEPHWFRSA-N 1 0 487.604 3.870 50 0 biogenic JHAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 ZINC000020725207 195207287 /nfs/dbraw/zinc/20/72/87/195207287.db2.gz HNJDBKCEIXKLIJ-HXUWFJFHSA-N 1 0 457.977 3.903 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)C1=Cc2cc(Br)ccc2OC1 ZINC000021095846 195275417 /nfs/dbraw/zinc/27/54/17/195275417.db2.gz QPTBAQFNASXCQS-UHFFFAOYSA-N 1 0 474.374 3.693 50 0 JHAARO CC[NH+]1CCN([C@@H](c2ccc(SC)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000021098325 195275962 /nfs/dbraw/zinc/27/59/62/195275962.db2.gz ULWDSLASSOBYLY-DEOSSOPVSA-N 1 0 453.608 3.952 50 0 aggregator JHAARO CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1nc(-c3ccccc3)cs1)C2 ZINC000014746623 519534382 /nfs/dbraw/zinc/53/43/82/519534382.db2.gz RLBCISXMIVVNJD-FQEVSTJZSA-N 1 0 479.650 3.782 50 0 JHAARO CC(C)[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@H](O)CN1CCOCC1 ZINC000036307612 519653278 /nfs/dbraw/zinc/65/32/78/519653278.db2.gz RUEOZXQKAFKTDD-HSZRJFAPSA-N 1 0 482.600 3.922 50 0 JHAARO CC(C)CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC([NH+]3CCCCC3)CC2)c1=O ZINC000014963107 519662766 /nfs/dbraw/zinc/66/27/66/519662766.db2.gz QAUSLZJOHVDASX-UHFFFAOYSA-N 1 0 470.658 3.830 50 0 JHAARO CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000033028438 519698790 /nfs/dbraw/zinc/69/87/90/519698790.db2.gz SWTHDSNCRDUPTK-DNQXCXABSA-N 1 0 452.986 3.822 50 0 JHAARO CC(C)C[N@H+]1C[C@H](C(=O)Nc2ccc3c(c2)CCC3)C[C@H](C(=O)NCCOc2ccccc2)C1 ZINC000014733328 519732520 /nfs/dbraw/zinc/73/25/20/519732520.db2.gz DKOKDLQRQKVHJW-BJKOFHAPSA-N 1 0 463.622 3.903 50 0 JHAARO CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC(C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033377 519838685 /nfs/dbraw/zinc/83/86/85/519838685.db2.gz UZVNCTQRMPNWNX-UHFFFAOYSA-N 1 0 484.666 3.893 50 0 JHAARO CCC[NH+]1CCN(CCCNC(=O)C2CCN(c3nc4c(cc(C)cc4C)s3)CC2)CC1 ZINC000020383753 519857747 /nfs/dbraw/zinc/85/77/47/519857747.db2.gz DTVNUIQHZNUJQZ-UHFFFAOYSA-N 1 0 457.688 3.663 50 0 JHAARO CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306730 520151957 /nfs/dbraw/zinc/15/19/57/520151957.db2.gz GWFBDIXASUQUHW-HXUWFJFHSA-N 1 0 457.546 3.864 50 0 JHAARO CCCCN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121154 520392170 /nfs/dbraw/zinc/39/21/70/520392170.db2.gz YAWHRZFCKZXFNE-UHFFFAOYSA-N 1 0 472.655 3.893 50 0 JHAARO CCCCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)ccc1N1CC[NH2+]CC1 ZINC000033121266 520470843 /nfs/dbraw/zinc/47/08/43/520470843.db2.gz NLLXMGSGYKXSFB-UHFFFAOYSA-N 1 0 497.036 3.952 50 0 JHAARO CC1(C)C[C@@H]([NH2+]C2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)CCO1 ZINC000014984656 520522640 /nfs/dbraw/zinc/52/26/40/520522640.db2.gz OBSZADGIRXDJIC-QFIPXVFZSA-N 1 0 465.594 3.861 50 0 JHAARO CC[NH+](CC)CCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036256324 520680118 /nfs/dbraw/zinc/68/01/18/520680118.db2.gz YSXJIBMNAZEZPN-QFIPXVFZSA-N 1 0 483.484 3.768 50 0 JHAARO CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CC[N@@H+](C)C[C@@H]12 ZINC000036056326 520892908 /nfs/dbraw/zinc/89/29/08/520892908.db2.gz WCLPROWZLCLCAL-GGAORHGYSA-N 1 0 453.384 3.843 50 0 JHAARO CC1CC[NH+](CCCNC(=O)C2CCN(c3ccc4nnc(-c5ccc(Cl)cc5)n4n3)CC2)CC1 ZINC000033260162 521003557 /nfs/dbraw/zinc/00/35/57/521003557.db2.gz DALQXJOXAFGUOP-UHFFFAOYSA-N 1 0 496.059 3.899 50 0 JHAARO CC1CC[NH+](CCCNC(=O)c2ccccc2CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)CC1 ZINC000035459080 521006913 /nfs/dbraw/zinc/00/69/13/521006913.db2.gz HIQCJRFITRKTOX-SANMLTNESA-N 1 0 488.632 3.690 50 0 JHAARO CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCC[NH+](CC)CC)CC(=O)N12 ZINC000002108833 521581238 /nfs/dbraw/zinc/58/12/38/521581238.db2.gz OCWGURDSNVFPFA-RBJSKKJNSA-N 1 0 488.632 3.983 50 0 biogenic JHAARO CCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)C[C@@H](O)COc1ccccc1 ZINC000036151005 521679144 /nfs/dbraw/zinc/67/91/44/521679144.db2.gz UEDZODFIHYYNLQ-JOCHJYFZSA-N 1 0 451.567 3.830 50 0 JHAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3n2)CC1 ZINC000008601991 521696520 /nfs/dbraw/zinc/69/65/20/521696520.db2.gz RRLWPFBJJIWKLX-UHFFFAOYSA-N 1 0 464.566 3.963 50 0 JHAARO COC(=O)c1cc(CNC(=O)C2([NH+]3CCCC3)CCCC2)cc(NC(=O)c2cccc(OC)c2)c1 ZINC000014992343 521847406 /nfs/dbraw/zinc/84/74/06/521847406.db2.gz QOUCKSVHOUSHBH-UHFFFAOYSA-N 1 0 479.577 3.759 50 0 JHAARO COC(=O)c1ccc(N2C(=O)C[C@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000022801670 522077873 /nfs/dbraw/zinc/07/78/73/522077873.db2.gz RHPFEPMZBXYIJV-VWLOTQADSA-N 1 0 483.568 3.512 50 0 JHAARO COC(=O)c1ccc2c(c1)nc(N1CC[NH+](C3CCCCC3)CC1)n(-c1cccc(OC)c1)c2=O ZINC000033300527 522183863 /nfs/dbraw/zinc/18/38/63/522183863.db2.gz OURVFSJMGJHZOW-UHFFFAOYSA-N 1 0 476.577 3.636 50 0 JHAARO COc1cc(F)cc(C(=O)Nc2ccccc2-c2cn3c(CN4CC[NH2+]CC4)csc3n2)c1 ZINC000045498706 522589339 /nfs/dbraw/zinc/58/93/39/522589339.db2.gz ZTETUWQCRZAEMX-UHFFFAOYSA-N 1 0 465.554 3.868 50 0 JHAARO COC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2cc(C)ccc2C)CC1 ZINC000036340321 522788387 /nfs/dbraw/zinc/78/83/87/522788387.db2.gz FJUXTBLOKYGWNP-RUZDIDTESA-N 1 0 460.622 3.789 50 0 JHAARO CCn1c2ccccc2c2cc(C[N@H+]3CCc4nnc([C@@H](NS(C)(=O)=O)C(C)C)n4CC3)ccc21 ZINC000014881870 523273976 /nfs/dbraw/zinc/27/39/76/523273976.db2.gz AJIWWMKGYDJQAN-VWLOTQADSA-N 1 0 494.665 3.711 50 0 JHAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1ccc(O)c(Cl)c1)CC2 ZINC000014744414 523290229 /nfs/dbraw/zinc/29/02/29/523290229.db2.gz GGKIQQQQIKYKJS-UHFFFAOYSA-N 1 0 471.985 3.881 50 0 JHAARO COc1ccc(-c2noc(N3CCC[C@@H](C(=O)NCCC[N@@H+]4CCc5ccccc5C4)C3)n2)cc1 ZINC000033249501 523298764 /nfs/dbraw/zinc/29/87/64/523298764.db2.gz LCCYQMAMXHVREE-HSZRJFAPSA-N 1 0 475.593 3.526 50 0 JHAARO COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(C1CC(C)(C)[NH2+]C(C)(C)C1)CO3 ZINC000009435248 523362397 /nfs/dbraw/zinc/36/23/97/523362397.db2.gz FGUNQWSGBVZAPX-UHFFFAOYSA-N 1 0 462.974 3.931 50 0 JHAARO CC[C@H](C(=O)NCC[N@H+](C)C1CCCCC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971090 523776142 /nfs/dbraw/zinc/77/61/42/523776142.db2.gz RUQIIVCOLWISKI-JOCHJYFZSA-N 1 0 464.614 3.531 50 0 JHAARO COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1nc3ccccc3s1)CC2 ZINC000014752538 523801501 /nfs/dbraw/zinc/80/15/01/523801501.db2.gz QHHOFDAJKRBYHF-UHFFFAOYSA-N 1 0 478.618 3.784 50 0 JHAARO C[NH+](C)C1(CNC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)CCCCCC1 ZINC000024582914 524035611 /nfs/dbraw/zinc/03/56/11/524035611.db2.gz JKLFXCOAAXTQFN-SDNWHVSQSA-N 1 0 459.612 3.542 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)[C@@H]3CCCN(c4nc5cccnc5s4)C3)CC2)c1 ZINC000033045224 524125847 /nfs/dbraw/zinc/12/58/47/524125847.db2.gz ZWTIOPMGOMECQS-JOCHJYFZSA-N 1 0 492.693 3.853 50 0 JHAARO Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)N3CCC([NH+]4CCCCC4)CC3)CC2)s1 ZINC000020414956 524222330 /nfs/dbraw/zinc/22/23/30/524222330.db2.gz CRQNULLSBDKLRQ-UHFFFAOYSA-N 1 0 456.660 3.639 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3)ccc2N2CC[NH2+]CC2)cc1C ZINC000033033892 524323946 /nfs/dbraw/zinc/32/39/46/524323946.db2.gz LYQMMENDBXOYOL-UHFFFAOYSA-N 1 0 492.645 3.752 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3F)ccc2N2CC[NH2+]CC2)c(C)c1 ZINC000033034396 525595651 /nfs/dbraw/zinc/59/56/51/525595651.db2.gz MQSHLNSQJFQTAY-UHFFFAOYSA-N 1 0 496.608 3.583 50 0 JHAARO COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CC[N@@H+](Cc2c(OC)ccc4ccccc42)CC3)c1 ZINC000014992702 525824787 /nfs/dbraw/zinc/82/47/87/525824787.db2.gz OTJZSLSGMHGMLF-IBGZPJMESA-N 1 0 485.588 3.998 50 0 JHAARO Cc1ccc(-c2nnc3ccc(N4CCC(C(=O)NCCC[N@H+]5CCCC[C@H]5C)CC4)nn32)cc1 ZINC000033260304 525862268 /nfs/dbraw/zinc/86/22/68/525862268.db2.gz ZZDQXSKWTVYKMD-OAQYLSRUSA-N 1 0 475.641 3.697 50 0 JHAARO Cc1c2c(nn1-c1ccccc1)c(C)nn(CC(=O)NCC1CC[NH+](Cc3ccc(C)cc3)CC1)c2=O ZINC000064970756 525936577 /nfs/dbraw/zinc/93/65/77/525936577.db2.gz QMNXJTBOJPFFAT-UHFFFAOYSA-N 1 0 498.631 3.536 50 0 JHAARO C[C@H](C(=O)N1CCC([C@@]2(CCc3ccccc3)NC(=O)N(CC[NH+](C)C)C2=O)CC1)c1ccccc1 ZINC000014971727 525959496 /nfs/dbraw/zinc/95/94/96/525959496.db2.gz DSBIXAPRVXOUNI-PZGXJGMVSA-N 1 0 490.648 3.514 50 0 JHAARO Cc1c2cnn(CC(=O)NCCC[NH+]3[C@H](C)CCC[C@H]3C)c(=O)c2c(C)n1Cc1ccccc1 ZINC000008965394 525994356 /nfs/dbraw/zinc/99/43/56/525994356.db2.gz VUYNJRKHQFWBAI-WOJBJXKFSA-N 1 0 463.626 3.632 50 0 JHAARO Cc1cc(=O)nc2c3ccccc3n([C@H](C)C(=O)NCCC[N@H+](Cc3ccccc3)C(C)C)n21 ZINC000020464913 526146661 /nfs/dbraw/zinc/14/66/61/526146661.db2.gz YGXBWNXDDAKXJA-OAQYLSRUSA-N 1 0 459.594 3.936 50 0 JHAARO C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022793862 526147676 /nfs/dbraw/zinc/14/76/76/526147676.db2.gz JVSPDWLCETWFHV-LJQANCHMSA-N 1 0 455.562 3.590 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O ZINC000008610791 526247299 /nfs/dbraw/zinc/24/72/99/526247299.db2.gz GIVZVNHUFAVLJK-FQEVSTJZSA-N 1 0 489.595 3.919 50 0 aggregator JHAARO O=C(NCC[NH+]1CCCCC1)C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1 ZINC000035461708 526304967 /nfs/dbraw/zinc/30/49/67/526304967.db2.gz NBILNDNONBFPEM-UHFFFAOYSA-N 1 0 460.582 3.617 50 0 JHAARO O=C([C@@H]1CCCO1)N1CCN(CCOc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000014972551 526473557 /nfs/dbraw/zinc/47/35/57/526473557.db2.gz GECMCXYDCFREGQ-LJAQVGFWSA-N 1 0 491.676 3.843 50 0 JHAARO O=C(CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCCCn1nnc2ccccc21 ZINC000014888735 526496514 /nfs/dbraw/zinc/49/65/14/526496514.db2.gz UDIDCKRJYFBIJZ-AREMUKBSSA-N 1 0 455.562 3.964 50 0 JHAARO Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC([C@H](C)C(=O)NCC[NH+]2CCCC2)CC1 ZINC000065007085 526574426 /nfs/dbraw/zinc/57/44/26/526574426.db2.gz WVKVYFJTWBHGFL-KRWDZBQOSA-N 1 0 472.630 3.958 50 0 JHAARO O=C(c1ccc(N2CCC([NH2+]Cc3cccc(OC(F)(F)F)c3)CC2)cc1)N1CCC[C@@H](O)C1 ZINC000014889583 526698173 /nfs/dbraw/zinc/69/81/73/526698173.db2.gz DTALSTLMTILBNO-JOCHJYFZSA-N 1 0 477.527 3.941 50 0 JHAARO O=S(=O)(Nc1ccc(N2CCC([NH2+]CCOc3cccnc3)CC2)cc1)c1ccccc1 ZINC000012217591 527250661 /nfs/dbraw/zinc/25/06/61/527250661.db2.gz RCDQUOBYGMHWGX-UHFFFAOYSA-N 1 0 452.580 3.520 50 0 JHAARO Cn1nc(-c2ccccc2)c(C[N@H+](C[C@@H](O)CN2CCOCC2)CC2CC2)c1Oc1ccc(F)cc1 ZINC000036307830 527537169 /nfs/dbraw/zinc/53/71/69/527537169.db2.gz RDXUJLAJHQWFAR-DEOSSOPVSA-N 1 0 494.611 3.924 50 0 JHAARO Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CC[C@H]([NH2+]C1CCN(Cc3ccccc3)CC1)C2 ZINC000014753821 527546634 /nfs/dbraw/zinc/54/66/34/527546634.db2.gz ARUDGTWDJIUVPU-DEOSSOPVSA-N 1 0 475.612 3.601 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)[C@@H]1CCCN(c2nc3cc(Cl)ccc3[nH]2)C1 ZINC000033071564 527667943 /nfs/dbraw/zinc/66/79/43/527667943.db2.gz KSRNEUAXTCJCPN-HXUWFJFHSA-N 1 0 481.044 3.761 50 0 JHAARO CC[C@@]1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c3ncnc1NCCC[NH+](C)C ZINC000002343358 554156946 /nfs/dbraw/zinc/15/69/46/554156946.db2.gz XLJMRKANRMPATN-DEOSSOPVSA-N 1 0 470.643 3.681 50 0 JHAARO COc1ccc(-c2c3c(cn2-c2ccc(C[NH+]4CCCCC4)cc2)n(C)c(=O)n(C)c3=O)cc1 ZINC000002404594 554187681 /nfs/dbraw/zinc/18/76/81/554187681.db2.gz PWQMRDTZKUDIRO-UHFFFAOYSA-N 1 0 458.562 3.689 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 ZINC000002659219 554273491 /nfs/dbraw/zinc/27/34/91/554273491.db2.gz UOHADROJPQHYDY-NRFANRHFSA-N 1 0 464.031 3.937 50 0 JHAARO CCOC(=O)c1c2ccc(Br)c(OC[C@H](O)C[NH2+]C(C)(C)C)c2sc1NC(C)=O ZINC000006599787 554554810 /nfs/dbraw/zinc/55/48/10/554554810.db2.gz YXEMGJLWVXKTDH-GFCCVEGCSA-N 1 0 487.416 3.927 50 0 JHAARO Cc1c2cnn(CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(=O)c2c(C)n1Cc1ccc(C)cc1 ZINC000008965418 554839948 /nfs/dbraw/zinc/83/99/48/554839948.db2.gz SZVVGWQADPTDIJ-UHFFFAOYSA-N 1 0 497.643 3.952 50 0 JHAARO CCOC(=O)Cc1ccc(NC(=O)N(CCC[NH+]2CCC(C)CC2)C2CCN(C(C)=O)CC2)cc1 ZINC000009151182 554937352 /nfs/dbraw/zinc/93/73/52/554937352.db2.gz XQFYOZHDOPJBJH-UHFFFAOYSA-N 1 0 486.657 3.759 50 0 JHAARO Cc1c2c(nn1-c1ccc(Cl)cc1)c(N1CCC[C@H](C(=O)NCCC[NH+]3CCCC3)C1)nnc2C ZINC000009224362 554996066 /nfs/dbraw/zinc/99/60/66/554996066.db2.gz GXRSMLZOTIWRCD-FQEVSTJZSA-N 1 0 496.059 3.904 50 0 JHAARO CCN(CC)c1ccc2nnc(CCC(=O)NCC3CC[NH+](Cc4cc(C)ccc4C)CC3)n2n1 ZINC000009431077 555199759 /nfs/dbraw/zinc/19/97/59/555199759.db2.gz SYHNSKLMYZDOMT-UHFFFAOYSA-N 1 0 477.657 3.548 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)cc2)CC1 ZINC000009515648 555306838 /nfs/dbraw/zinc/30/68/38/555306838.db2.gz CWAJAGHBIFXLEC-SANMLTNESA-N 1 0 456.590 3.808 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)[NH+]2CCCCC2)cc1 ZINC000009546728 555342938 /nfs/dbraw/zinc/34/29/38/555342938.db2.gz AWKHOMYSTVGUHX-VWLOTQADSA-N 1 0 497.617 3.724 50 0 JHAARO O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000009641867 555353007 /nfs/dbraw/zinc/35/30/07/555353007.db2.gz WTZYOBHAXXDYIY-IBGZPJMESA-N 1 0 466.538 3.810 50 0 JHAARO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)cc2)C1 ZINC000009582023 555389039 /nfs/dbraw/zinc/38/90/39/555389039.db2.gz VBUYSGCNTKSILQ-JQVVWYNYSA-N 1 0 459.612 3.513 50 0 JHAARO Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc12 ZINC000009597570 555414726 /nfs/dbraw/zinc/41/47/26/555414726.db2.gz PPJLGRPBBLPMAW-OYRHEFFESA-N 1 0 495.668 3.583 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)CN(Cc3ccco3)S(=O)(=O)c3ccc(C)cc3)cc2)CC1 ZINC000009717149 555451452 /nfs/dbraw/zinc/45/14/52/555451452.db2.gz IPZOQFPKGFAYEG-UHFFFAOYSA-N 1 0 496.633 3.560 50 0 JHAARO O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn21)NC[C@H]1CC[N@@H+](C2CCCC2)C1 ZINC000009744047 555475579 /nfs/dbraw/zinc/47/55/79/555475579.db2.gz CACFTUXWFCSINI-GOSISDBHSA-N 1 0 482.032 3.703 50 0 JHAARO CC[NH+](CC)CCCn1c2c(c(SCC(=O)Nc3ccc(Br)cc3)nc1=O)CCC2 ZINC000009746165 555477916 /nfs/dbraw/zinc/47/79/16/555477916.db2.gz WVGRAZUESDPYGX-UHFFFAOYSA-N 1 0 493.471 3.957 50 0 JHAARO O=C1CC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)CCN1Cc1ccccc1Cl ZINC000019839926 555508062 /nfs/dbraw/zinc/50/80/62/555508062.db2.gz ZJJMXSNHFRFNEM-NRFANRHFSA-N 1 0 455.986 3.768 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[NH+]2CCC(C)CC2)[C@@H]1c1ccc(F)cc1 ZINC000009835520 555540424 /nfs/dbraw/zinc/54/04/24/555540424.db2.gz BKUJJWSPPLLACU-FTJBHMTQSA-N 1 0 481.612 3.991 50 0 JHAARO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000009836151 555541471 /nfs/dbraw/zinc/54/14/71/555541471.db2.gz MSWPKETUEDUQGV-OYHNWAKOSA-N 1 0 463.365 3.791 50 0 JHAARO CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3CC[NH+](CC)CC3)c2cc1OC ZINC000013660291 555556196 /nfs/dbraw/zinc/55/61/96/555556196.db2.gz ZJSKYGOAVVVKIX-UHFFFAOYSA-N 1 0 452.555 3.863 50 0 JHAARO CC[C@@H](C)[N@H+](CCCNC(=O)Cn1nc(Cc2cccnc2)c2ccccc2c1=O)Cc1ccco1 ZINC000009857737 555558961 /nfs/dbraw/zinc/55/89/61/555558961.db2.gz WBKIROJFBVUOMA-OAQYLSRUSA-N 1 0 487.604 3.782 50 0 JHAARO O=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)NCCC[N@H+](Cc1ccco1)C1CCCC1 ZINC000009857765 555558983 /nfs/dbraw/zinc/55/89/83/555558983.db2.gz FWNZUKMZDAEQQT-UHFFFAOYSA-N 1 0 499.615 3.926 50 0 JHAARO CCOC(=O)C1=C(c2ccccc2)NC(=[NH2+])N[C@H]1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1 ZINC000013688087 555581459 /nfs/dbraw/zinc/58/14/59/555581459.db2.gz OMGCEXFUZSETOU-VWLOTQADSA-N 1 0 485.540 3.986 50 0 JHAARO Cc1ccc([C@H]([NH2+][C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccs2)cc1 ZINC000013988586 555667622 /nfs/dbraw/zinc/66/76/22/555667622.db2.gz UHHMMTIJDGHBLL-CYFREDJKSA-N 1 0 499.658 3.784 50 0 JHAARO CSc1nc2nc(C)c(CCC(=O)NCc3ccccc3C[NH+]3CCCCC3)c(C)n2n1 ZINC000010282284 555672895 /nfs/dbraw/zinc/67/28/95/555672895.db2.gz VMJSAXVVCATNKH-UHFFFAOYSA-N 1 0 452.628 3.698 50 0 JHAARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000020191464 555692716 /nfs/dbraw/zinc/69/27/16/555692716.db2.gz QOFMFIXQGXZUPJ-UHFFFAOYSA-N 1 0 454.552 3.565 50 0 JHAARO C[NH+](C)CCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2ccc(Cl)cc2s1 ZINC000010461278 555717862 /nfs/dbraw/zinc/71/78/62/555717862.db2.gz PCPRZAYEJXUSHU-UHFFFAOYSA-N 1 0 456.955 3.812 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)cc2)cc1 ZINC000014246456 555749395 /nfs/dbraw/zinc/74/93/95/555749395.db2.gz IJNFFXGYQISPGV-HSZRJFAPSA-N 1 0 493.629 3.590 50 0 JHAARO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[NH+]1CCC(CCc2ccc(O)cc2)CC1 ZINC000014255196 555756380 /nfs/dbraw/zinc/75/63/80/555756380.db2.gz NWVRYYGBHFGNHC-HXUWFJFHSA-N 1 0 485.650 3.849 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccc(C)cc2)S3)CC1 ZINC000020355341 555782996 /nfs/dbraw/zinc/78/29/96/555782996.db2.gz PZWZTKVRULJTCT-JJIBRWJFSA-N 1 0 464.635 3.838 50 0 JHAARO O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000011599159 555789235 /nfs/dbraw/zinc/78/92/35/555789235.db2.gz KEFSZFPOQJXORS-QGZVFWFLSA-N 1 0 454.596 3.732 50 0 JHAARO Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CC[NH+]2CCN(c4ccccn4)CC2)n3C)cc1 ZINC000020533555 555805290 /nfs/dbraw/zinc/80/52/90/555805290.db2.gz BEDSQSUHZXPPFR-UHFFFAOYSA-N 1 0 484.604 3.659 50 0 JHAARO CCOC(=O)[C@H]1CCCC[N@@H+]1C1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 ZINC000011785489 555818062 /nfs/dbraw/zinc/81/80/62/555818062.db2.gz CXAJBJHVPKTVBP-XMMPIXPASA-N 1 0 493.604 3.732 50 0 JHAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+]([C@H](C)CCc1ccc(O)cc1)CC2 ZINC000014532152 555819679 /nfs/dbraw/zinc/81/96/79/555819679.db2.gz XXXZJKABALQTPZ-OAQYLSRUSA-N 1 0 464.610 3.860 50 0 JHAARO O=C(Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1)NCCC[NH+]1CCCCC1 ZINC000020565250 555819822 /nfs/dbraw/zinc/81/98/22/555819822.db2.gz UGQWWCKZBKXTNM-UHFFFAOYSA-N 1 0 453.612 3.761 50 0 JHAARO C[N@@H+]1CCC[C@H](CNC(=O)c2cc(NCc3ccsc3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000014532763 555821045 /nfs/dbraw/zinc/82/10/45/555821045.db2.gz ODOLHGJMLPIWFV-QGZVFWFLSA-N 1 0 478.684 3.509 50 0 JHAARO Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH+]1CCN(c3cccc(Cl)c3)CC1)C2 ZINC000014540897 555831064 /nfs/dbraw/zinc/83/10/64/555831064.db2.gz SHSHRYRCGDVDLV-OAQYLSRUSA-N 1 0 456.034 3.769 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 ZINC000014541034 555831417 /nfs/dbraw/zinc/83/14/17/555831417.db2.gz ZEDIMZYDOWZCKB-UPVQGACJSA-N 1 0 481.637 3.933 50 0 JHAARO COC(=O)c1ccc(C[NH+]2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)cc1 ZINC000014541789 555832389 /nfs/dbraw/zinc/83/23/89/555832389.db2.gz DDRBMUYALMXNCT-UHFFFAOYSA-N 1 0 489.616 3.895 50 0 JHAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](C/C=C/c1ccc(OC)cc1)CC2 ZINC000014542395 555833286 /nfs/dbraw/zinc/83/32/86/555833286.db2.gz FJCOQGMEAPZLEC-VMPITWQZSA-N 1 0 462.594 3.855 50 0 JHAARO COc1cc2nc(N(C)C)c(CN(CC[NH+](C)C)C(=O)CC3CCCC3)cc2c(OC)c1OC ZINC000015000847 555845474 /nfs/dbraw/zinc/84/54/74/555845474.db2.gz RCPSRKJUZPHKBQ-UHFFFAOYSA-N 1 0 472.630 3.797 50 0 JHAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(OCCO)cc2)CCO3)C1 ZINC000011871376 555846726 /nfs/dbraw/zinc/84/67/26/555846726.db2.gz VNYNZYKOTWFTQL-RUZDIDTESA-N 1 0 495.664 3.533 50 0 JHAARO CN(C[C@H]1COCCO1)c1nc(-c2cccs2)ccc1C(=O)N1CCC([NH+]2CCCCC2)CC1 ZINC000011880694 555848897 /nfs/dbraw/zinc/84/88/97/555848897.db2.gz OTZINQXVHWVHGP-NRFANRHFSA-N 1 0 484.666 3.752 50 0 JHAARO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(OC)ccc4OC)n3)c2C2CC2)C1 ZINC000015006135 555850839 /nfs/dbraw/zinc/85/08/39/555850839.db2.gz IWBAWPAAYHPJAV-IBGZPJMESA-N 1 0 490.608 3.780 50 0 JHAARO O=C1N[C@@](c2ccccn2)(C2CC[NH+](Cc3cc4ccccc4o3)CC2)C(=O)N1C[C@@H]1CCCO1 ZINC000011908923 555856020 /nfs/dbraw/zinc/85/60/20/555856020.db2.gz UJELKBPKBOOXNV-KDYSTLNUSA-N 1 0 474.561 3.666 50 0 JHAARO Cc1cc(=O)c(C(=O)NCC[C@H]2CCC[N@H+]2C)c(CCc2ccccc2)n1Cc1ccccn1 ZINC000011910693 555858333 /nfs/dbraw/zinc/85/83/33/555858333.db2.gz DADBHZMEXLJJIC-XMMPIXPASA-N 1 0 458.606 3.599 50 0 JHAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2cc(OC)ccc2CC3)c1C1CC1 ZINC000012027917 555886252 /nfs/dbraw/zinc/88/62/52/555886252.db2.gz LVXDBXMYGFIZKE-FQEVSTJZSA-N 1 0 472.593 3.528 50 0 JHAARO Cc1cccc(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CC[NH+](C)C)C3=O)CC2)c1C ZINC000012038126 555891368 /nfs/dbraw/zinc/89/13/68/555891368.db2.gz BTKOJBNOCDVLKD-GDLZYMKVSA-N 1 0 490.648 3.641 50 0 JHAARO CC(=O)Nc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CCN(Cc4cccs4)CC3)CC2)cc1 ZINC000012097706 555905098 /nfs/dbraw/zinc/90/50/98/555905098.db2.gz LITZGCMZASUJEZ-DEOSSOPVSA-N 1 0 466.651 3.653 50 0 JHAARO C[NH+](C)CCCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2ccc(Cl)cc2s1 ZINC000012140938 555920065 /nfs/dbraw/zinc/92/00/65/555920065.db2.gz WQRULPGTNPQMQX-UHFFFAOYSA-N 1 0 456.955 3.531 50 0 JHAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(n2)sc(C(=O)OC)c3NC(=O)C2CC2)C1 ZINC000012191454 555938868 /nfs/dbraw/zinc/93/88/68/555938868.db2.gz ZGQORTKRGSEFQI-INIZCTEOSA-N 1 0 472.611 3.512 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000015722282 555956930 /nfs/dbraw/zinc/95/69/30/555956930.db2.gz KWMFTKZSUNMOAB-OAQYLSRUSA-N 1 0 474.671 3.587 50 0 JHAARO COc1ccccc1N1CC[NH+](CCCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)CC1 ZINC000015727129 555966176 /nfs/dbraw/zinc/96/61/76/555966176.db2.gz HTZXEJUXEXMDNE-UHFFFAOYSA-N 1 0 491.636 4.000 50 0 JHAARO C[C@H]1CSc2ccc(S(=O)(=O)NCc3ccc(C[NH+]4CCCCCC4)o3)cc2NC1=O ZINC000015731193 555973924 /nfs/dbraw/zinc/97/39/24/555973924.db2.gz XRTPTLONUYXOIV-INIZCTEOSA-N 1 0 463.625 3.814 50 0 JHAARO CC(C)[N@H+](CCCNC(=O)c1cccn1-c1nnc(N2CCCC2)s1)Cc1ccccc1 ZINC000015731324 555974372 /nfs/dbraw/zinc/97/43/72/555974372.db2.gz MTPBYYOYYBYSPH-UHFFFAOYSA-N 1 0 452.628 3.960 50 0 JHAARO Cc1ccc(-n2ncc(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)c2-n2cccc2)cc1 ZINC000022936532 555989429 /nfs/dbraw/zinc/98/94/29/555989429.db2.gz GOTRVUGSJSFJEM-UHFFFAOYSA-N 1 0 482.632 3.909 50 0 JHAARO Cc1cccc(-n2ncc(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)c2-n2cccc2)c1 ZINC000022937300 555990295 /nfs/dbraw/zinc/99/02/95/555990295.db2.gz PHDSUOSVCDHDOL-UHFFFAOYSA-N 1 0 482.632 3.909 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)[C@@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015773991 555992388 /nfs/dbraw/zinc/99/23/88/555992388.db2.gz VGPMDPDTSBKPRR-MHZLTWQESA-N 1 0 486.591 3.726 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)c3ccccc3NC(=O)C3=CSCCO3)CC2)c1 ZINC000015774213 555992439 /nfs/dbraw/zinc/99/24/39/555992439.db2.gz IRLJJTAZIKOTMB-UHFFFAOYSA-N 1 0 494.661 3.789 50 0 JHAARO COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)c2)cc1 ZINC000012526208 555994424 /nfs/dbraw/zinc/99/44/24/555994424.db2.gz WWZXMGHVLOMTLL-DEOSSOPVSA-N 1 0 467.591 3.837 50 0 JHAARO O=C(CCN1C(=O)Cc2ccccc2C1=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000012534821 556006983 /nfs/dbraw/zinc/00/69/83/556006983.db2.gz VPZHBYQVFNLQGT-UHFFFAOYSA-N 1 0 482.584 3.563 50 0 JHAARO CC[NH+]1CCN([C@@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 ZINC000023086521 556007799 /nfs/dbraw/zinc/00/77/99/556007799.db2.gz FPHJWOUKJXMTMG-DEOSSOPVSA-N 1 0 452.986 3.686 50 0 JHAARO C[NH+]1CCN(c2ccc(NC(=O)CCCN3C(=O)c4cccc5cccc(c54)C3=O)cc2)CC1 ZINC000023134069 556020030 /nfs/dbraw/zinc/02/00/30/556020030.db2.gz XEONIFXLDHLSFJ-UHFFFAOYSA-N 1 0 456.546 3.607 50 0 JHAARO CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N1CC[NH+](C3C4CC5CC(C4)CC3C5)CC1)C2 ZINC000023354088 556048526 /nfs/dbraw/zinc/04/85/26/556048526.db2.gz NKZADYSZAMLUMV-FZYFKLIHSA-N 1 0 479.713 3.829 50 0 JHAARO CCN1CC[NH+](C2CCN(C(=O)C3CCN(c4nc(C)c5cc(C(C)C)ccc5n4)CC3)CC2)CC1 ZINC000023361475 556049403 /nfs/dbraw/zinc/04/94/03/556049403.db2.gz GWEFBLBVZCNJIR-UHFFFAOYSA-N 1 0 492.712 3.907 50 0 JHAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000012590528 556086614 /nfs/dbraw/zinc/08/66/14/556086614.db2.gz DUNDJHHFVZWMMI-DEOSSOPVSA-N 1 0 485.650 3.512 50 0 JHAARO COc1ccc(-n2nc(C(=O)N3CCC([NH+]4CCCCC4)CC3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000015951899 556086872 /nfs/dbraw/zinc/08/68/72/556086872.db2.gz ATEFATZCMQXULH-UHFFFAOYSA-N 1 0 499.615 3.977 50 0 JHAARO O=C1Nc2c(cccc2Cl)[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000015969176 556094852 /nfs/dbraw/zinc/09/48/52/556094852.db2.gz WJHHXTHCLJXEMZ-SQVYLTPJSA-N 1 0 496.954 3.989 50 0 biogenic JHAARO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000015970033 556096030 /nfs/dbraw/zinc/09/60/30/556096030.db2.gz UVHGKDWHEYBPHM-MSZDEVHKSA-N 1 0 476.964 3.585 50 0 biogenic JHAARO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2c1cccc2Cl ZINC000015970195 556096283 /nfs/dbraw/zinc/09/62/83/556096283.db2.gz XAHYQSZXMCHSLW-LMMUWCHVSA-N 1 0 476.964 3.585 50 0 biogenic JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3c2cccc3C)cc1 ZINC000015971911 556096999 /nfs/dbraw/zinc/09/69/99/556096999.db2.gz OZXUELISYIIBOP-SODQHWRNSA-N 1 0 490.563 3.952 50 0 JHAARO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015998917 556103944 /nfs/dbraw/zinc/10/39/44/556103944.db2.gz AYRAODBRFZDFIE-NLJXWPIHSA-N 1 0 451.526 3.685 50 0 JHAARO CCc1ccc([C@H](CNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)[NH+](C)C)cc1 ZINC000012738875 556107112 /nfs/dbraw/zinc/10/71/12/556107112.db2.gz CTDRICSDOSPDJK-IBGZPJMESA-N 1 0 462.520 3.674 50 0 JHAARO CC(C)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]21 ZINC000016009849 556108919 /nfs/dbraw/zinc/10/89/19/556108919.db2.gz VPXVJXUTWLYFSH-ORGXJRBJSA-N 1 0 477.870 3.940 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016033859 556117985 /nfs/dbraw/zinc/11/79/85/556117985.db2.gz SQGDFTCDZPGDGK-NLJXWPIHSA-N 1 0 451.526 3.833 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NCc1ccccc1C[NH+](C)C ZINC000024084762 556120615 /nfs/dbraw/zinc/12/06/15/556120615.db2.gz IKVAUMGVYXGGTR-UHFFFAOYSA-N 1 0 455.555 3.927 50 0 JHAARO CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN(C)C2CC[NH+](C)CC2)c1 ZINC000025436095 556215358 /nfs/dbraw/zinc/21/53/58/556215358.db2.gz PASRFKUBAKATBD-UHFFFAOYSA-N 1 0 479.046 3.520 50 0 JHAARO Cn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)c1 ZINC000017149108 556227087 /nfs/dbraw/zinc/22/70/87/556227087.db2.gz IHSPQHAOTCUDKF-UHFFFAOYSA-N 1 0 477.568 3.787 50 0 JHAARO CCCCn1c(N)c(N(CCC(C)C)C(=O)C[NH2+][C@H](C)c2cccc3ccccc32)c(=O)[nH]c1=O ZINC000013039456 556240459 /nfs/dbraw/zinc/24/04/59/556240459.db2.gz NKJSJEYZYVZGEO-LJQANCHMSA-N 1 0 479.625 3.802 50 0 JHAARO CCOC(=O)C1CC[NH+]([C@@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000017296964 556252204 /nfs/dbraw/zinc/25/22/04/556252204.db2.gz JEXIGTYXFZEHRD-VWLOTQADSA-N 1 0 480.561 3.877 50 0 JHAARO Cc1nn(Cc2ccccc2Cl)c(C)c1C[NH2+]Cc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000013112551 556314168 /nfs/dbraw/zinc/31/41/68/556314168.db2.gz NDASIQOULHLMHV-UHFFFAOYSA-N 1 0 489.041 3.512 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)[NH+]2CCCC2)cc1 ZINC000013121194 556336501 /nfs/dbraw/zinc/33/65/01/556336501.db2.gz GWNZHHMMHIQAQE-SANMLTNESA-N 1 0 493.629 3.741 50 0 JHAARO CC[NH+](CC)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1)C(C)C ZINC000031379817 556396526 /nfs/dbraw/zinc/39/65/26/556396526.db2.gz MTOBYKSTYMHQML-QHCPKHFHSA-N 1 0 451.677 3.693 50 0 JHAARO CC1CC[NH+]([C@@H](CNC(=O)Cn2cnc3c4ccccc4oc3c2=O)c2cccs2)CC1 ZINC000032819252 556503718 /nfs/dbraw/zinc/50/37/18/556503718.db2.gz QDCAFQMYZWGAMQ-SFHVURJKSA-N 1 0 450.564 3.794 50 0 JHAARO O=C(CCN1CCC[N@H+](CCC(=O)Nc2ccc(F)c(F)c2)CC1)Nc1ccc(F)c(F)c1 ZINC000032870877 556517799 /nfs/dbraw/zinc/51/77/99/556517799.db2.gz ZTOASTURSDWASP-UHFFFAOYSA-N 1 0 466.479 3.608 50 0 JHAARO C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000032937705 556552811 /nfs/dbraw/zinc/55/28/11/556552811.db2.gz PUWNOVPONLSHPT-NRFANRHFSA-N 1 0 474.609 3.789 50 0 JHAARO CC[NH+](CC)CCNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2c1c1ccccc1n2C ZINC000008596326 562944424 /nfs/dbraw/zinc/94/44/24/562944424.db2.gz SMZIUPFYEYEBSA-UHFFFAOYSA-N 1 0 481.984 3.611 50 0 JHAARO O=S1(=O)N(CC[N@H+]2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c2cccc3c2N1CCC3 ZINC000052569996 563204820 /nfs/dbraw/zinc/20/48/20/563204820.db2.gz BJIPVHLRWSDKOS-UHFFFAOYSA-N 1 0 452.555 3.914 50 0 aggregator JHAARO Cc1cc(N2CC[NH+](CCOc3cccc4ccccc43)CC2)n2nc(C(F)(F)F)nc2n1 ZINC000054284457 569589818 /nfs/dbraw/zinc/58/98/18/569589818.db2.gz JHFOKVLHYFITDC-UHFFFAOYSA-N 1 0 456.472 3.806 50 0 JHAARO CC(=O)N1C[C@H](C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)Oc2ccccc21 ZINC000057358694 569599253 /nfs/dbraw/zinc/59/92/53/569599253.db2.gz MMLWYNXAWDCWRX-HHHXNRCGSA-N 1 0 470.573 3.761 50 0 JHAARO COc1ccc([C@@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)[NH+](C)C)cc1 ZINC000008735997 569602155 /nfs/dbraw/zinc/60/21/55/569602155.db2.gz RPGWSIPEGYFMLO-GOSISDBHSA-N 1 0 468.604 3.614 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000032974057 569605355 /nfs/dbraw/zinc/60/53/55/569605355.db2.gz MEQPJFAZBLCVFP-OAQYLSRUSA-N 1 0 470.079 3.902 50 0 JHAARO CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@@]21O ZINC000061996984 569609555 /nfs/dbraw/zinc/60/95/55/569609555.db2.gz ZIXDIMQUKHSJHV-MPHOMUCDSA-N 1 0 477.045 3.740 50 0 biogenic JHAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1 ZINC000032995232 569610125 /nfs/dbraw/zinc/61/01/25/569610125.db2.gz XKSJZIPDQRFFPJ-OAHLLOKOSA-N 1 0 450.008 3.757 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)CCn3c4cc(C)c(C)cc4nc(C)c3=O)CC2)c1 ZINC000033005735 569614544 /nfs/dbraw/zinc/61/45/44/569614544.db2.gz NBZJSHMMQGZQSW-UHFFFAOYSA-N 1 0 489.664 3.657 50 0 JHAARO C[N@H+](CCNC(=O)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1)Cc1ccccc1 ZINC000033018549 569618334 /nfs/dbraw/zinc/61/83/34/569618334.db2.gz IJMYZRKSQBMTMW-UHFFFAOYSA-N 1 0 465.557 3.559 50 0 JHAARO Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)CC2)c(C)c1C ZINC000033024427 569619883 /nfs/dbraw/zinc/61/98/83/569619883.db2.gz JGLBMRZEPNWIQB-UHFFFAOYSA-N 1 0 485.717 3.639 50 0 JHAARO Cn1c2c(C(=O)Nc3cccc(C(F)(F)F)c3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064836058 569636676 /nfs/dbraw/zinc/63/66/76/569636676.db2.gz KQUOFKHERWDWDW-UHFFFAOYSA-N 1 0 481.478 3.862 50 0 JHAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)CC1 ZINC000064873890 569641111 /nfs/dbraw/zinc/64/11/11/569641111.db2.gz QAAWEPMBWKARMP-UHFFFAOYSA-N 1 0 489.664 3.818 50 0 JHAARO COc1ccc(C[N@@H+]2CCCN(c3ccc(NC(=O)COc4ccccc4)cn3)CC2)c(OC)c1 ZINC000034681987 569643739 /nfs/dbraw/zinc/64/37/39/569643739.db2.gz GVJUUBKQILRDPP-UHFFFAOYSA-N 1 0 476.577 3.829 50 0 JHAARO CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2)C(=O)NCC[NH+](C)C ZINC000034686394 569645292 /nfs/dbraw/zinc/64/52/92/569645292.db2.gz QFIGXLQCEJWCTF-IZZNHLLZSA-N 1 0 463.622 3.714 50 0 JHAARO Cc1ccc(C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1-n1nnc2cccnc21 ZINC000064925628 569646581 /nfs/dbraw/zinc/64/65/81/569646581.db2.gz MFRIBTPMLOSUDJ-UHFFFAOYSA-N 1 0 490.011 3.719 50 0 JHAARO O=C(Nc1cnc(N2CC[NH2+]CC2)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1)c1cccs1 ZINC000065025395 569650695 /nfs/dbraw/zinc/65/06/95/569650695.db2.gz KQTMLOQLWFOQAB-UHFFFAOYSA-N 1 0 489.645 3.900 50 0 JHAARO Cc1ccccc1C(=O)Nc1cnc(N2CC[NH2+]CC2)c(C(=O)N(CC(C)C)CC(C)C)c1 ZINC000065025363 569650797 /nfs/dbraw/zinc/65/07/97/569650797.db2.gz RWXNBUQVOUTDBC-UHFFFAOYSA-N 1 0 451.615 3.806 50 0 JHAARO COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)CC(C)(C)C ZINC000034834541 569664756 /nfs/dbraw/zinc/66/47/56/569664756.db2.gz KALDYDPMNZNMQG-UHFFFAOYSA-N 1 0 473.637 3.873 50 0 JHAARO CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](Cc3ccccc3)[NH2+][C@]23C(=O)Nc2ccccc23)cc1 ZINC000035365937 569682777 /nfs/dbraw/zinc/68/27/77/569682777.db2.gz FFOALPJGGMCZEU-ZCUZBQTDSA-N 1 0 469.541 3.870 50 0 biogenic JHAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCO3)C(c1ccccc1)=N2 ZINC000035373015 569683402 /nfs/dbraw/zinc/68/34/02/569683402.db2.gz BBZRLADJVJEQIO-UHFFFAOYSA-N 1 0 450.564 3.800 50 0 JHAARO C[NH+]1CCC(Oc2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000067621469 569689021 /nfs/dbraw/zinc/68/90/21/569689021.db2.gz PUVOETDPCXFCAK-JOCHJYFZSA-N 1 0 478.014 3.605 50 0 JHAARO C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCC[NH+](C)C)cc3n21 ZINC000082158487 569708072 /nfs/dbraw/zinc/70/80/72/569708072.db2.gz ZHMXXVNQAFCXKK-QGZVFWFLSA-N 1 0 458.566 3.890 50 0 in-vitro JHAARO CCOC(=O)CCC[N@H+](CCCOC)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844864 569715336 /nfs/dbraw/zinc/71/53/36/569715336.db2.gz KSHVODGDRNBEDE-UHFFFAOYSA-N 1 0 458.599 3.841 50 0 JHAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NCc1ccncc1)C2 ZINC000035871732 569718983 /nfs/dbraw/zinc/71/89/83/569718983.db2.gz XQXIWTZFDQYWAV-AOYPEHQESA-N 1 0 477.008 3.923 50 0 JHAARO COc1cc(C(=O)Nc2cccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c2)cc2c1OCCO2 ZINC000096116482 569735522 /nfs/dbraw/zinc/73/55/22/569735522.db2.gz QCIPPPVAKZLFNS-SIKLNZKXSA-N 1 0 479.577 3.713 50 0 biogenic JHAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000096576584 569741500 /nfs/dbraw/zinc/74/15/00/569741500.db2.gz XRVZWKCHWTXEEF-XMMPIXPASA-N 1 0 485.028 3.770 50 0 JHAARO Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2c(-c3ccc(F)cc3)noc2N2CCN(C)CC2)cc1 ZINC000036312215 569760022 /nfs/dbraw/zinc/76/00/22/569760022.db2.gz CPFBUSSRALWKSE-UHFFFAOYSA-N 1 0 479.600 3.745 50 0 JHAARO Cc1sc2nc(CS[C@@H](C)C(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)[nH]c(=O)c2c1C ZINC000036697683 569780076 /nfs/dbraw/zinc/78/00/76/569780076.db2.gz BIYKOMTWKNFGHK-WMZOPIPTSA-N 1 0 456.637 3.614 50 0 JHAARO O=C(NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000037253090 569781970 /nfs/dbraw/zinc/78/19/70/569781970.db2.gz WJIKERFASHCTQI-JPYJTQIMSA-N 1 0 494.032 3.833 50 0 JHAARO CC(C)C(=O)NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCCCC3)CC2)CC1 ZINC000037288629 569783185 /nfs/dbraw/zinc/78/31/85/569783185.db2.gz RZZXYCUXVKIHDL-UHFFFAOYSA-N 1 0 454.659 3.908 50 0 JHAARO O=C1c2ccccc2/C(=C\NCCC[NH+]2CCOCC2)C(=O)N1c1ccccc1C(F)(F)F ZINC000101278481 569788897 /nfs/dbraw/zinc/78/88/97/569788897.db2.gz RMGBBWLCCFRHOY-KNTRCKAVSA-N 1 0 459.468 3.545 50 0 JHAARO Cc1noc(C)c1CSc1ncccc1C(=O)NCCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000040087046 569815834 /nfs/dbraw/zinc/81/58/34/569815834.db2.gz QWMZWDIVNIOXQH-UHFFFAOYSA-N 1 0 479.650 3.916 50 0 JHAARO CCC1=C(C(=O)OC)[C@@H](c2cccc(F)c2)N2C(CC(=O)NCC[NH+]3CCCC3)=CSC2=N1 ZINC000102937021 569829339 /nfs/dbraw/zinc/82/93/39/569829339.db2.gz LEYQPMNZSDBVGY-JOCHJYFZSA-N 1 0 472.586 3.566 50 0 JHAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC[NH+](C)CC3)N2[C@H]1c1cccc(Cl)c1 ZINC000102941128 569829585 /nfs/dbraw/zinc/82/95/85/569829585.db2.gz OPOQLLQGMGIUIN-NRFANRHFSA-N 1 0 475.014 3.688 50 0 JHAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC([NH+](C)C)CC3)N2[C@H]1c1ccccc1F ZINC000103288775 569834293 /nfs/dbraw/zinc/83/42/93/569834293.db2.gz HXZNEKJMIOZFCU-QHCPKHFHSA-N 1 0 486.613 3.906 50 0 JHAARO CSc1ccccc1C[NH+]1CCC(CNC(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)CC1 ZINC000049523480 569848209 /nfs/dbraw/zinc/84/82/09/569848209.db2.gz YUONCZGTXIOSPL-UHFFFAOYSA-N 1 0 480.634 3.502 50 0 JHAARO Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCC[NH+](C)C)c4)n3)ccc2[nH]1 ZINC000117218067 569862857 /nfs/dbraw/zinc/86/28/57/569862857.db2.gz TTZSNFLLYPYKIL-UHFFFAOYSA-N 1 0 480.594 3.783 50 0 JHAARO Cc1ccc(OC(=O)Cc2c(CC(=O)Oc3ccc(C)cc3)[n+](=O)c3ccccc3n2O)cc1 ZINC000136305591 569864640 /nfs/dbraw/zinc/86/46/40/569864640.db2.gz YDMCMZXFIVHCIG-UHFFFAOYSA-N 1 0 459.478 3.706 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@@H](O)COCC ZINC000169679246 569869654 /nfs/dbraw/zinc/86/96/54/569869654.db2.gz DXUYJOQAAKCDIC-IFMALSPDSA-N 1 0 460.640 3.671 50 0 JHAARO C[C@@H]1CCC[C@H](C)N1C(=O)CN1Cc2ccccc2C[C@H]1C(=O)NCCc1ccc(F)cc1 ZINC000239761811 570052700 /nfs/dbraw/zinc/05/27/00/570052700.db2.gz CKOASFLVIVZRQV-DFIYOIEZSA-N 1 0 451.586 3.701 50 0 JHAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000245238708 570057587 /nfs/dbraw/zinc/05/75/87/570057587.db2.gz ZNQXQVBJFKGRBH-KCMDQZHASA-N 1 0 465.553 3.612 50 0 JHAARO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248165584 570075770 /nfs/dbraw/zinc/07/57/70/570075770.db2.gz RGZIZTOBDNFVLF-FROCWPDGSA-N 1 0 486.355 3.742 50 0 JHAARO CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)[NH2+][C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248267998 570077283 /nfs/dbraw/zinc/07/72/83/570077283.db2.gz YQDIDOVHOJBEOF-BPUGDSSMSA-N 1 0 476.964 3.583 50 0 JHAARO CN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21 ZINC000253403442 570096921 /nfs/dbraw/zinc/09/69/21/570096921.db2.gz HEAQAKCUWTVONM-VLUSQRCCSA-N 1 0 486.616 3.914 50 0 biogenic JHAARO Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c2ccccc21 ZINC000263586359 570171823 /nfs/dbraw/zinc/17/18/23/570171823.db2.gz SXHHXXYJMRWQLL-AJSBUHFISA-N 1 0 468.642 3.995 50 0 biogenic JHAARO CC1CCN(Cc2nc3sc4c(c3c(N3CC[NH+](C[C@@H]5CCCO5)CC3)n2)CCC4)CC1 ZINC000012553120 721918535 /nfs/dbraw/zinc/91/85/35/721918535.db2.gz PMNZIURDJVVTEU-IBGZPJMESA-N 1 0 455.672 3.713 50 0 JHAARO NC(=O)C1([NH+]2CCCCC2)CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1 ZINC000001063940 194013169 /nfs/dbraw/zinc/01/31/69/194013169.db2.gz CIWNUMRVLNMGCJ-UHFFFAOYSA-N 1 0 452.624 3.582 50 0 JHAARO Cc1ccc(S(=O)(=O)N(CCC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)c2ccccc2)cc1 ZINC000003457631 194330063 /nfs/dbraw/zinc/33/00/63/194330063.db2.gz LEIARAFEQIUUQY-VWLOTQADSA-N 1 0 465.619 4.000 50 0 JHAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003670166 194357621 /nfs/dbraw/zinc/35/76/21/194357621.db2.gz MSWPKETUEDUQGV-IVZQSRNASA-N 1 0 463.365 3.791 50 0 JHAARO O=C(NCCC[NH+]1CCCCC1)C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 ZINC000009117254 194539015 /nfs/dbraw/zinc/53/90/15/194539015.db2.gz OHJNLRCHIMCELS-UHFFFAOYSA-N 1 0 470.618 3.806 50 0 JHAARO CC[NH+](CC)CCNC(=O)CSc1nc2nc(C)c(Cc3c(F)cccc3Cl)c(C)n2n1 ZINC000009841186 194988998 /nfs/dbraw/zinc/98/89/98/194988998.db2.gz CJWFCIUMMWOFLX-UHFFFAOYSA-N 1 0 479.025 3.675 50 0 JHAARO COC(=O)C1CCN(C(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)CC1 ZINC000012597058 195043750 /nfs/dbraw/zinc/04/37/50/195043750.db2.gz IJPCNCVPDQOCSX-UHFFFAOYSA-N 1 0 450.579 3.798 50 0 JHAARO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)c2)cc1 ZINC000012766483 195113821 /nfs/dbraw/zinc/11/38/21/195113821.db2.gz XLJVWMZRIWCHCW-HSZRJFAPSA-N 1 0 455.555 3.968 50 0 JHAARO COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)[NH+]1CCCC1 ZINC000012770168 195116948 /nfs/dbraw/zinc/11/69/48/195116948.db2.gz RPTMRPKTWYLQDH-VWLOTQADSA-N 1 0 493.629 3.741 50 0 JHAARO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000012807328 195142251 /nfs/dbraw/zinc/14/22/51/195142251.db2.gz KCNNGZVIZIZCPJ-IBGZPJMESA-N 1 0 462.015 3.519 50 0 JHAARO COc1ccc([C@H](CNC(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)[NH+]2CCCC2)cc1 ZINC000012872310 195164100 /nfs/dbraw/zinc/16/41/00/195164100.db2.gz BHIAPXVDXMYEAZ-QHCPKHFHSA-N 1 0 466.582 3.598 50 0 JHAARO O=C(CCc1cn(C[NH+]2CCN(c3nsc4ccccc43)CC2)c2ccccc12)N1CCOCC1 ZINC000020648912 195195594 /nfs/dbraw/zinc/19/55/94/195195594.db2.gz QMOHPFUOPQGHSA-UHFFFAOYSA-N 1 0 489.645 3.822 50 0 JHAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 ZINC000020686975 195205190 /nfs/dbraw/zinc/20/51/90/195205190.db2.gz BFCUQLFYZKBJHE-HHJKRLRDSA-N 1 0 463.578 3.882 50 0 JHAARO CN(c1ccccc1)c1ccc(C[N@H+]2CCc3nnc(CNC(=O)Cc4ccccc4)n3CC2)cc1 ZINC000020992417 195262517 /nfs/dbraw/zinc/26/25/17/195262517.db2.gz NBZLZXKHZPHPCW-UHFFFAOYSA-N 1 0 480.616 3.963 50 0 JHAARO O=C(c1ccc(-c2ccccc2F)cc1)N1CCOc2ccc(CN3CC[NH+](CCO)CC3)cc2C1 ZINC000020999805 195265483 /nfs/dbraw/zinc/26/54/83/195265483.db2.gz LLWCXAXBYCYORT-UHFFFAOYSA-N 1 0 489.591 3.637 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc32)CC1 ZINC000021935010 195336340 /nfs/dbraw/zinc/33/63/40/195336340.db2.gz JRHUOYLHVIHJMA-UHFFFAOYSA-N 1 0 482.426 3.817 50 0 JHAARO CN(C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058440034 195379583 /nfs/dbraw/zinc/37/95/83/195379583.db2.gz IUVAXEMQHYHZGI-OAQYLSRUSA-N 1 0 471.545 3.631 50 0 JHAARO COCCNC(=O)CSc1ccccc1C(=O)NCc1cccc(C[NH+]2CCCCCC2)c1 ZINC000058223846 195374521 /nfs/dbraw/zinc/37/45/21/195374521.db2.gz DARCEYYLNKCQSL-UHFFFAOYSA-N 1 0 469.651 3.847 50 0 JHAARO Cc1cccc(Cl)c1S(=O)(=O)Oc1ccc(CN(CC[NH+](C)C)C(=O)C(C)C)cc1 ZINC000096293910 130048567 /nfs/dbraw/zinc/04/85/67/130048567.db2.gz FVPMUEALKDQNMP-UHFFFAOYSA-N 1 0 453.004 3.962 50 0 JHAARO CC(C)C[C@H]([NH2+][C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c32)C1)C(N)=O ZINC000014889236 519400319 /nfs/dbraw/zinc/40/03/19/519400319.db2.gz LVFKSDMNAZKPHI-WMZOPIPTSA-N 1 0 492.567 3.872 50 0 JHAARO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1cccs1)[NH+]1CCC(C)CC1 ZINC000027573760 519687842 /nfs/dbraw/zinc/68/78/42/519687842.db2.gz OOGVXOZMGZSFLJ-GOTSBHOMSA-N 1 0 452.624 3.866 50 0 JHAARO CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](C[C@H](C)Cc1ccc3c(c1)OCO3)CC2 ZINC000014743680 519719573 /nfs/dbraw/zinc/71/95/73/519719573.db2.gz ZYLYJWUCGTVVPO-OAQYLSRUSA-N 1 0 492.620 3.944 50 0 JHAARO CC(C)OC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)CC1CC1 ZINC000036309650 519773906 /nfs/dbraw/zinc/77/39/06/519773906.db2.gz XPQDTYLTAXJNPG-QPPBQGQZSA-N 1 0 490.641 3.890 50 0 JHAARO CCCC(=O)OC[C@@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1 ZINC000036156741 519880877 /nfs/dbraw/zinc/88/08/77/519880877.db2.gz OANDWMMBSRAWIB-KRWDZBQOSA-N 1 0 461.628 3.702 50 0 JHAARO CC1(C)CC(O)CC(C)(C)[NH+]1C[C@H](O)COc1ccc(Br)cc1Br ZINC000012420384 520287583 /nfs/dbraw/zinc/28/75/83/520287583.db2.gz PDLDVXVFWMNYBS-AWEZNQCLSA-N 1 0 465.226 3.965 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@H](O)COCC(C)C ZINC000036309950 520317106 /nfs/dbraw/zinc/31/71/06/520317106.db2.gz ARFKNZJTKKSPEL-GMAHTHKFSA-N 1 0 474.667 3.917 50 0 JHAARO CC1(C)C[C@H]([NH2+]C2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)CCO1 ZINC000014984658 520554009 /nfs/dbraw/zinc/55/40/09/520554009.db2.gz OBSZADGIRXDJIC-JOCHJYFZSA-N 1 0 465.594 3.861 50 0 JHAARO CC[NH+](CC)CCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1 ZINC000008813411 520609158 /nfs/dbraw/zinc/60/91/58/520609158.db2.gz COLDDKBDKLBLQB-UHFFFAOYSA-N 1 0 451.677 3.545 50 0 JHAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1c[nH]nc1-c1ccccc1)CC2 ZINC000014732485 521524349 /nfs/dbraw/zinc/52/43/49/521524349.db2.gz VRELXVIAWLIBND-UHFFFAOYSA-N 1 0 469.589 3.863 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](O)COC(C)C ZINC000036309610 521536997 /nfs/dbraw/zinc/53/69/97/521536997.db2.gz NXBWNZQLVIBNQH-REWPJTCUSA-N 1 0 478.630 3.890 50 0 JHAARO CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2 ZINC000014742629 521663979 /nfs/dbraw/zinc/66/39/79/521663979.db2.gz JHDNEYYWLHPYFA-QFIPXVFZSA-N 1 0 482.694 3.677 50 0 JHAARO COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CC[N@H+](Cc1cc3ccccc3o1)CC2 ZINC000014880150 521774813 /nfs/dbraw/zinc/77/48/13/521774813.db2.gz VCWUWGRNYYSIHR-UHFFFAOYSA-N 1 0 487.556 3.846 50 0 JHAARO C[NH+](C)CCNC(=O)c1ccc(OC2CCN(C(=O)C3CCCCCC3)CC2)c(Cl)c1 ZINC000014958495 521785373 /nfs/dbraw/zinc/78/53/73/521785373.db2.gz AGUCEFMBVBVZET-UHFFFAOYSA-N 1 0 450.023 3.972 50 0 JHAARO COC(=O)c1cc(CNC(=O)[C@H]2CCCC[N@@H+]2C)cc(NC(=O)/C=C/c2ccccc2Cl)c1 ZINC000014954770 521851005 /nfs/dbraw/zinc/85/10/05/521851005.db2.gz VHNKUJRBONPQOA-NELJVSICSA-N 1 0 469.969 3.879 50 0 JHAARO CC[C@@H](C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000033034027 522214629 /nfs/dbraw/zinc/21/46/29/522214629.db2.gz GYKGGPSKWRAKEV-GOSISDBHSA-N 1 0 472.655 3.723 50 0 JHAARO 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CCn1c2ccccc2nc(SCC(=O)NCC2CC[NH+](Cc3ccccc3F)CC2)c1=O ZINC000033259853 523283699 /nfs/dbraw/zinc/28/36/99/523283699.db2.gz LUXFTKYQJIOAJX-UHFFFAOYSA-N 1 0 468.598 3.676 50 0 JHAARO CCn1c2ccccc2nc(SCC(=O)NCCC[N@@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)c1=O ZINC000033259847 523285611 /nfs/dbraw/zinc/28/56/11/523285611.db2.gz YMHXDSLIJXGCLH-NRFANRHFSA-N 1 0 493.677 3.534 50 0 JHAARO C[N@H+](Cc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000048311340 523299069 /nfs/dbraw/zinc/29/90/69/523299069.db2.gz OCDYQWUQAASOJS-UHFFFAOYSA-N 1 0 470.513 3.762 50 0 JHAARO CC[C@]1(C2CC[NH+](Cc3cccc4nccnc34)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O ZINC000012278611 523607399 /nfs/dbraw/zinc/60/73/99/523607399.db2.gz KWFCZQCHPFWGOW-MUUNZHRXSA-N 1 0 487.604 3.794 50 0 JHAARO CCc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1CC[NH+]1CCCCC1 ZINC000014879745 523687845 /nfs/dbraw/zinc/68/78/45/523687845.db2.gz BZYSIIUHCQTKEZ-JLHYYAGUSA-N 1 0 476.665 3.676 50 0 JHAARO 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Cc1ccc(-c2nnc3ccc(N4CCC(C(=O)NCCC[N@H+]5CCCC[C@@H]5C)CC4)nn32)cc1 ZINC000033260305 525861846 /nfs/dbraw/zinc/86/18/46/525861846.db2.gz ZZDQXSKWTVYKMD-NRFANRHFSA-N 1 0 475.641 3.697 50 0 JHAARO COc1cccc(CCNC(=O)c2sc3ncnc(NCC[NH+]4CCCCC4)c3c2C)c1 ZINC000012198471 525901089 /nfs/dbraw/zinc/90/10/89/525901089.db2.gz YBFURWSWYBSJLC-UHFFFAOYSA-N 1 0 453.612 3.879 50 0 JHAARO Cc1c2c(nn1-c1ccccc1)c(C)nn([C@@H](C)C(=O)NCCC[N@H+](C)C1CCCCC1)c2=O ZINC000064971279 525937597 /nfs/dbraw/zinc/93/75/97/525937597.db2.gz NGIDDCXBMOVELS-FQEVSTJZSA-N 1 0 464.614 3.531 50 0 JHAARO Cc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000015972854 526213188 /nfs/dbraw/zinc/21/31/88/526213188.db2.gz LLJXKGUBFDFFLN-GBXYDCMPSA-N 1 0 494.526 3.783 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036256795 526247962 /nfs/dbraw/zinc/24/79/62/526247962.db2.gz REFUMEYOVRLNOT-SQJMNOBHSA-N 1 0 472.649 3.523 50 0 JHAARO Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCCCN2CCCC2=O)CC1 ZINC000006578064 526731806 /nfs/dbraw/zinc/73/18/06/526731806.db2.gz QXCKELPWWNOBQA-UHFFFAOYSA-N 1 0 458.990 3.644 50 0 JHAARO O=C(c1coc2c1C(=O)CCC2)N1CCC2(C[C@H]2C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1 ZINC000014994143 526897738 /nfs/dbraw/zinc/89/77/38/526897738.db2.gz ZQPAFCBABJYNED-NRFANRHFSA-N 1 0 467.610 3.518 50 0 JHAARO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](Cc3ccccn3)CC2)N1CCc1ccccc1 ZINC000014733698 527039390 /nfs/dbraw/zinc/03/93/90/527039390.db2.gz FLDMJTZQWYRQGJ-UHFFFAOYSA-N 1 0 455.562 3.518 50 0 JHAARO Cc1nc2ccccc2nc1C[NH+]1CCC([C@@]2(C)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000014966650 527172130 /nfs/dbraw/zinc/17/21/30/527172130.db2.gz XQXSANIVRZGUME-AREMUKBSSA-N 1 0 461.541 3.800 50 0 JHAARO O=C(NC1CCCCC1)c1cn(C2CC2)cc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1=O ZINC000014982043 527517681 /nfs/dbraw/zinc/51/76/81/527517681.db2.gz QBABNNIBWWYEBQ-UHFFFAOYSA-N 1 0 476.621 3.640 50 0 JHAARO 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CC1CC[NH+]([C@@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2cccs2)CC1 ZINC000008749234 554651844 /nfs/dbraw/zinc/65/18/44/554651844.db2.gz GLZSPKHPLSOHKK-KNQAVFIVSA-N 1 0 493.670 3.877 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(NC(=O)CSc4nccn4C)cc3)cc2)CC1 ZINC000008778700 554675436 /nfs/dbraw/zinc/67/54/36/554675436.db2.gz OSUUTSVTYFYNTG-UHFFFAOYSA-N 1 0 478.622 3.545 50 0 JHAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2C(=O)CSc1nnnn1-c1c(C)cc(C)cc1C ZINC000008867879 554761602 /nfs/dbraw/zinc/76/16/02/554761602.db2.gz CWZXJGYEANDEOS-UNMCSNQZSA-N 1 0 462.623 3.823 50 0 JHAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(Cl)c3)o2)C1 ZINC000008877238 554772517 /nfs/dbraw/zinc/77/25/17/554772517.db2.gz AJYRDMDTSWPFQE-QGZVFWFLSA-N 1 0 453.004 3.900 50 0 JHAARO O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCCC[NH+]1CCCCCC1 ZINC000008933079 554826605 /nfs/dbraw/zinc/82/66/05/554826605.db2.gz JEKPVSVNZOQVFH-UHFFFAOYSA-N 1 0 471.605 3.782 50 0 JHAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)Cn1ncc2c3ccccc3n(Cc3cc(C)ccc3C)c2c1=O ZINC000008933199 554826846 /nfs/dbraw/zinc/82/68/46/554826846.db2.gz CFNSMQQACIGBDB-JOCHJYFZSA-N 1 0 471.605 3.617 50 0 JHAARO Cc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCC[NH+]4CCCC4)c(=O)c32)c(C)c1 ZINC000008933310 554827318 /nfs/dbraw/zinc/82/73/18/554827318.db2.gz XRBQOECVHNJGMO-UHFFFAOYSA-N 1 0 485.632 3.927 50 0 JHAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2nn3cc(-c4ccc(C)cc4)nc3s2)CC1 ZINC000009117280 554906428 /nfs/dbraw/zinc/90/64/28/554906428.db2.gz SQIJMYYLWKQPLM-UHFFFAOYSA-N 1 0 454.644 3.831 50 0 JHAARO CCCC[N@H+](CCNC(=O)Cn1ncc2c3ccccc3n(CCC)c2c1=O)Cc1ccco1 ZINC000009153451 554943138 /nfs/dbraw/zinc/94/31/38/554943138.db2.gz KQWLJKUEBUGHRS-UHFFFAOYSA-N 1 0 463.582 3.773 50 0 JHAARO COc1ccc(CC[NH+]2CCC(CNS(=O)(=O)c3cc(-c4cc(C)no4)ccc3OC)CC2)cc1 ZINC000009268911 555044212 /nfs/dbraw/zinc/04/42/12/555044212.db2.gz UBHBTNGVKGJKDB-UHFFFAOYSA-N 1 0 499.633 3.900 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000009276499 555048533 /nfs/dbraw/zinc/04/85/33/555048533.db2.gz CSCQKDNTODUPSN-HSZRJFAPSA-N 1 0 488.698 3.977 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)[NH+](C)C)cc1 ZINC000009313691 555089388 /nfs/dbraw/zinc/08/93/88/555089388.db2.gz CAZIGIOQFMFUIO-QHCPKHFHSA-N 1 0 453.564 3.529 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)cc2)CC1 ZINC000009368341 555131182 /nfs/dbraw/zinc/13/11/82/555131182.db2.gz YSWCXFNUDOYGJS-DEOSSOPVSA-N 1 0 464.610 3.765 50 0 JHAARO Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2C(=O)C[NH2+]CCO)cc1 ZINC000009420211 555186955 /nfs/dbraw/zinc/18/69/55/555186955.db2.gz LZKWNMIPHABPAZ-DEOSSOPVSA-N 1 0 469.545 3.700 50 0 JHAARO CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)CC2)cc1 ZINC000009465078 555238361 /nfs/dbraw/zinc/23/83/61/555238361.db2.gz BTMWNNLVOZYMNY-QHCPKHFHSA-N 1 0 473.639 3.757 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 ZINC000009516594 555308555 /nfs/dbraw/zinc/30/85/55/555308555.db2.gz XZECAXYZLXLOSJ-UHFFFAOYSA-N 1 0 482.433 3.829 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)[NH+]2CCCCC2)cc1 ZINC000009546724 555342847 /nfs/dbraw/zinc/34/28/47/555342847.db2.gz AWKHOMYSTVGUHX-RUZDIDTESA-N 1 0 497.617 3.724 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)[NH+]2CCCCC2)cc1 ZINC000009647015 555360677 /nfs/dbraw/zinc/36/06/77/555360677.db2.gz IFSRUDOQECYEKF-QFIPXVFZSA-N 1 0 492.041 3.746 50 0 JHAARO O=C(CCC(=O)Nc1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1)NCCC[NH+]1CCCC1 ZINC000009590257 555403271 /nfs/dbraw/zinc/40/32/71/555403271.db2.gz GVKUXDPQDKNEPT-UHFFFAOYSA-N 1 0 488.997 3.891 50 0 JHAARO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccccc2C[NH+]2CCCCC2)C1=O ZINC000009591117 555404341 /nfs/dbraw/zinc/40/43/41/555404341.db2.gz MOFRGYZLDIVYPC-GDLZYMKVSA-N 1 0 484.600 3.909 50 0 JHAARO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)C[NH2+]C[C@@H]3CCCO3)cc21 ZINC000009601956 555427498 /nfs/dbraw/zinc/42/74/98/555427498.db2.gz WIOXTSFLNUUGEO-GMAHTHKFSA-N 1 0 466.578 3.932 50 0 JHAARO O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N1CCN(C(=O)c2cccs2)CC1 ZINC000009712617 555437326 /nfs/dbraw/zinc/43/73/26/555437326.db2.gz HJFWFFFSDLCROG-UHFFFAOYSA-N 1 0 454.621 3.522 50 0 JHAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000009715461 555447471 /nfs/dbraw/zinc/44/74/71/555447471.db2.gz SWZNKLXGMAIQSS-UHFFFAOYSA-N 1 0 493.585 3.742 50 0 JHAARO Cc1ccc(C[N@@H+]2CC[C@H](CNC(=O)CCc3nnc4ccc(NCc5ccccc5)nn43)C2)cc1 ZINC000009743340 555474913 /nfs/dbraw/zinc/47/49/13/555474913.db2.gz ZAMNNRLUCMMDNM-XMMPIXPASA-N 1 0 483.620 3.616 50 0 JHAARO CCOC(=O)[C@@H]1CCCCN1C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CC[NH+](C)CC1 ZINC000019865281 555521185 /nfs/dbraw/zinc/52/11/85/555521185.db2.gz LVXFKGHIGCXUGB-VWLOTQADSA-N 1 0 497.611 3.563 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc(C)cc32)cc1 ZINC000013591774 555526435 /nfs/dbraw/zinc/52/64/35/555526435.db2.gz FJNXKKSNEWSWGE-YRIIQKNPSA-N 1 0 490.563 3.952 50 0 JHAARO CC(=O)Nc1ccccc1-c1nc2ccc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc2[nH]c1=O ZINC000009833434 555536084 /nfs/dbraw/zinc/53/60/84/555536084.db2.gz JDQIOKMSYUXUIX-QZTJIDSGSA-N 1 0 475.593 3.646 50 0 JHAARO C[N@H+](CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Cc1ccccc1 ZINC000009982339 555582220 /nfs/dbraw/zinc/58/22/20/555582220.db2.gz PNIMFRTUZVONCA-UHFFFAOYSA-N 1 0 464.031 3.767 50 0 JHAARO CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000009996071 555589539 /nfs/dbraw/zinc/58/95/39/555589539.db2.gz CRUCMOFVBXQTJB-LADGPHEKSA-N 1 0 469.607 3.689 50 0 JHAARO CC[NH+](CC)CCCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000013725149 555599993 /nfs/dbraw/zinc/59/99/93/555599993.db2.gz QASSLNGFKVCFQX-UHFFFAOYSA-N 1 0 461.540 3.682 50 0 JHAARO O=C1[C@@H]2[C@H](c3cccnc3)[NH2+][C@@H](Cc3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000013778552 555617736 /nfs/dbraw/zinc/61/77/36/555617736.db2.gz JGAFSLQGKQERLF-LRSLUSHPSA-N 1 0 462.347 3.906 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H](Cc3ccccc3)[NH+](C)C)cc2)cc1 ZINC000010138563 555636124 /nfs/dbraw/zinc/63/61/24/555636124.db2.gz LMIHASQVYXTZIB-DEOSSOPVSA-N 1 0 465.619 3.723 50 0 JHAARO O=C(CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)NC[C@H](c1ccncc1)N1CCOCC1 ZINC000020109511 555645627 /nfs/dbraw/zinc/64/56/27/555645627.db2.gz RXGBOIYEKGIREU-IXCJQBJRSA-N 1 0 486.616 3.597 50 0 JHAARO Cc1ccccc1-c1cccc(C[N@H+]2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c1 ZINC000020168573 555679233 /nfs/dbraw/zinc/67/92/33/555679233.db2.gz IPFMQGHJRJCZLR-XMMPIXPASA-N 1 0 467.639 3.558 50 0 JHAARO C[NH+](C)CCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@]2=O ZINC000020242262 555738512 /nfs/dbraw/zinc/73/85/12/555738512.db2.gz TULZXVZPXNMWTR-XIFFEERXSA-N 1 0 482.005 3.959 50 0 JHAARO CC(C)[C@@H]([NH2+]CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCCCO2 ZINC000014237894 555740238 /nfs/dbraw/zinc/74/02/38/555740238.db2.gz CXWCIJYKXONNGX-RUZDIDTESA-N 1 0 487.622 3.558 50 0 JHAARO Cc1nn2c(nc(C)cc2N2CCC(C(=O)NCC[NH+](C)C)CC2)c1-c1ccc(Cl)cc1 ZINC000020279917 555750966 /nfs/dbraw/zinc/75/09/66/555750966.db2.gz DFEMUNSHOQLICF-UHFFFAOYSA-N 1 0 455.006 3.561 50 0 JHAARO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)cc2)cc1 ZINC000011422701 555779391 /nfs/dbraw/zinc/77/93/91/555779391.db2.gz NXIWGTLJDCEHTA-UHFFFAOYSA-N 1 0 459.612 3.925 50 0 JHAARO COc1ccc(-c2cn3nc(N4CCC[C@H](C(=O)NCCC[NH+]5CCCCC5)C4)sc3n2)cc1 ZINC000020531954 555799571 /nfs/dbraw/zinc/79/95/71/555799571.db2.gz ZIGPEZDOCSENPH-FQEVSTJZSA-N 1 0 482.654 3.675 50 0 JHAARO CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCC[N@H+](Cc2ccc(N3CCNC3=O)cc2)C1 ZINC000011715153 555805159 /nfs/dbraw/zinc/80/51/59/555805159.db2.gz RQNAIKUHHNROPQ-SANMLTNESA-N 1 0 451.567 3.613 50 0 JHAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CC[NH+](C3CC3)CC2)c1 ZINC000014528330 555816509 /nfs/dbraw/zinc/81/65/09/555816509.db2.gz KPBIANKVWMLAMD-UHFFFAOYSA-N 1 0 478.014 3.530 50 0 JHAARO COc1cc(C[NH+]2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3CC(C)C)cc(OC)c1 ZINC000014531797 555819249 /nfs/dbraw/zinc/81/92/49/555819249.db2.gz UORHHQBMQXTCHY-UHFFFAOYSA-N 1 0 494.636 3.986 50 0 JHAARO C[C@@H]1CCc2c(sc(NC(=O)CN3CC[NH+](Cc4cccc5ccccc54)CC3)c2C(N)=O)C1 ZINC000020568842 555822350 /nfs/dbraw/zinc/82/23/50/555822350.db2.gz FWJBLGOCKSKIIN-GOSISDBHSA-N 1 0 476.646 3.881 50 0 JHAARO CC(C)Oc1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 ZINC000011813885 555829262 /nfs/dbraw/zinc/82/92/62/555829262.db2.gz MVCXSUQYTAQZDZ-OAQYLSRUSA-N 1 0 461.610 3.934 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)CC1 ZINC000020597967 555840150 /nfs/dbraw/zinc/84/01/50/555840150.db2.gz OTLJKYBZPZTQOC-UHFFFAOYSA-N 1 0 477.653 3.748 50 0 JHAARO O=C(C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N1CC[NH+](C2CCCC2)CC1 ZINC000020599566 555841352 /nfs/dbraw/zinc/84/13/52/555841352.db2.gz NVAVGJUKKVYOFA-SSEXGKCCSA-N 1 0 485.628 3.990 50 0 JHAARO Cc1ccc(OCC[N@@H+](C)C2CCN(c3ccc(C(=O)N4CCC[C@H](O)C4)cc3)CC2)cc1 ZINC000014987967 555841938 /nfs/dbraw/zinc/84/19/38/555841938.db2.gz UHLWPJZHHJRNPM-VWLOTQADSA-N 1 0 451.611 3.572 50 0 JHAARO CCC(CC)C[NH+]1CCN(c2cccc3c2C(=O)N(C[C@H]2COc4ccccc4O2)C3=O)CC1 ZINC000015003128 555848292 /nfs/dbraw/zinc/84/82/92/555848292.db2.gz STNUVXSDWRYRNV-FQEVSTJZSA-N 1 0 463.578 3.681 50 0 JHAARO COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N4CCCC[C@H]4CC[NH+](C)C)c3C)n2)c1 ZINC000015006632 555851223 /nfs/dbraw/zinc/85/12/23/555851223.db2.gz QZBFJUXIARSTDG-IBGZPJMESA-N 1 0 478.597 3.601 50 0 JHAARO O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NCCc1nc2ccccc2c(=O)[nH]1 ZINC000015007627 555852331 /nfs/dbraw/zinc/85/23/31/555852331.db2.gz AGPBDIIJVXNSFJ-VWLOTQADSA-N 1 0 468.557 3.608 50 0 JHAARO O=C1N[C@](c2ccccn2)(C2CC[NH+](Cc3cc4ccccc4o3)CC2)C(=O)N1C[C@@H]1CCCO1 ZINC000011908922 555855972 /nfs/dbraw/zinc/85/59/72/555855972.db2.gz UJELKBPKBOOXNV-IDISGSTGSA-N 1 0 474.561 3.666 50 0 JHAARO Cc1c(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000011910584 555858063 /nfs/dbraw/zinc/85/80/63/555858063.db2.gz PAOSTQDMHXZCEN-FQEVSTJZSA-N 1 0 456.525 3.781 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc4c(c3)nc3n(c4=O)CCCCCC3)cc2)CC1 ZINC000011951121 555870025 /nfs/dbraw/zinc/87/00/25/555870025.db2.gz JLVJCJOLYDTMDO-UHFFFAOYSA-N 1 0 459.594 3.907 50 0 JHAARO COc1cc(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)cc(OC)c1 ZINC000015078374 555872408 /nfs/dbraw/zinc/87/24/08/555872408.db2.gz QSXWVSCHMWLYPS-UHFFFAOYSA-N 1 0 450.539 3.998 50 0 JHAARO COc1ccc(CN2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1OC ZINC000012024533 555885669 /nfs/dbraw/zinc/88/56/69/555885669.db2.gz ZPXIGJLMSJSXGZ-UHFFFAOYSA-N 1 0 489.616 3.977 50 0 JHAARO Cc1ccc(C[NH+]2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)c(C)c1 ZINC000012025108 555885919 /nfs/dbraw/zinc/88/59/19/555885919.db2.gz MUEMHGRYDQTYMZ-KCWPFWIISA-N 1 0 462.594 3.537 50 0 JHAARO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2COC)C1 ZINC000012078462 555902498 /nfs/dbraw/zinc/90/24/98/555902498.db2.gz JYZTTYYXHYBWBO-NRFANRHFSA-N 1 0 474.609 3.521 50 0 JHAARO Cc1cc(=O)c(C(=O)NCC[C@@H]2CCC[N@H+]2C)c(CCc2ccccc2)n1Cc1ccncc1 ZINC000012097361 555904772 /nfs/dbraw/zinc/90/47/72/555904772.db2.gz LUTZIFNFNPRNEH-DEOSSOPVSA-N 1 0 458.606 3.599 50 0 JHAARO O=C(NCCN1CCOCC1)c1ccc(N2CCC([NH2+]Cc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000012152186 555925782 /nfs/dbraw/zinc/92/57/82/555925782.db2.gz RVPPYJNJLXRDDN-UHFFFAOYSA-N 1 0 490.570 3.526 50 0 JHAARO C[N@H+](CCCNC(=O)c1cccn1-c1nnc(N2CCCCCC2)s1)Cc1ccccc1 ZINC000015671824 555929047 /nfs/dbraw/zinc/92/90/47/555929047.db2.gz NOLABJKZNSWYRG-UHFFFAOYSA-N 1 0 452.628 3.961 50 0 JHAARO C[C@@H](CCN(C)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O)[NH+]1CCCC1 ZINC000012186115 555936700 /nfs/dbraw/zinc/93/67/00/555936700.db2.gz BHRIJDUABPJIJE-RBISFHTESA-N 1 0 467.654 3.987 50 0 JHAARO COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2ccc(OC)cc2)CC3)o1 ZINC000012190172 555937044 /nfs/dbraw/zinc/93/70/44/555937044.db2.gz SDWJKRFMLLRKJX-QFIPXVFZSA-N 1 0 481.597 3.602 50 0 JHAARO CCOC(=O)N1CCC([NH2+]Cc2cc3cc4c(cc3n(Cc3cccc(F)c3)c2=O)OCO4)CC1 ZINC000012191145 555938536 /nfs/dbraw/zinc/93/85/36/555938536.db2.gz QZQOGZZUHMWEND-UHFFFAOYSA-N 1 0 481.524 3.628 50 0 JHAARO COc1ccc(OC)c2c1cc1n2C[C@](C)(C(=O)NC2CCCCCCC2)N(CC[NH+](C)C)C1=O ZINC000015677097 555941481 /nfs/dbraw/zinc/94/14/81/555941481.db2.gz JFQWTIWIUPEACC-HHHXNRCGSA-N 1 0 484.641 3.664 50 0 JHAARO COc1cc(C[NH+]2CCC([C@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)ccc1F ZINC000012195793 555941582 /nfs/dbraw/zinc/94/15/82/555941582.db2.gz OYTCPVSPYVGKOG-SANMLTNESA-N 1 0 451.542 3.524 50 0 JHAARO C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CC[N@@H+](CC(c1ccccc1)c1ccccc1)CC2 ZINC000012209530 555942689 /nfs/dbraw/zinc/94/26/89/555942689.db2.gz VIJSBQORKMQLKX-OAQYLSRUSA-N 1 0 466.589 3.854 50 0 JHAARO C[NH+](C)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2ccc(Br)cc2s1 ZINC000012226775 555944366 /nfs/dbraw/zinc/94/43/66/555944366.db2.gz YVOKBCQBXHPUPJ-QGZVFWFLSA-N 1 0 462.369 3.793 50 0 JHAARO C[NH+](C)CCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccc(Cl)cc2s1 ZINC000012342333 555954925 /nfs/dbraw/zinc/95/49/25/555954925.db2.gz XQPSLAWRWXGEBJ-UHFFFAOYSA-N 1 0 452.001 3.952 50 0 JHAARO C[C@@H](C(=O)NCCC[NH+]1CCCCC1)n1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000015722716 555958078 /nfs/dbraw/zinc/95/80/78/555958078.db2.gz QDJZDPHBWIQGJS-NRFANRHFSA-N 1 0 474.671 3.759 50 0 JHAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1ccc(CN2c3ccnn3CCC2=O)cc1 ZINC000015724303 555959927 /nfs/dbraw/zinc/95/99/27/555959927.db2.gz HVPMCJCTPOMRKO-UHFFFAOYSA-N 1 0 485.632 3.895 50 0 JHAARO COc1ccc(-n2ncc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2C2CC[NH2+]CC2)cc1 ZINC000015726955 555965869 /nfs/dbraw/zinc/96/58/69/555965869.db2.gz HOCHEIQLQDUZHG-UHFFFAOYSA-N 1 0 480.012 3.964 50 0 JHAARO Cc1c(Cl)cccc1-n1ncc(C(=O)NCc2ccc3c(c2)OCO3)c1C1CC[NH2+]CC1 ZINC000015727091 555966321 /nfs/dbraw/zinc/96/63/21/555966321.db2.gz LAYQKMIVXFJNOH-UHFFFAOYSA-N 1 0 452.942 3.960 50 0 JHAARO C[C@@H]1CSc2ccc(S(=O)(=O)NCc3ccc(C[NH+]4CCCCCC4)o3)cc2NC1=O ZINC000015731192 555973951 /nfs/dbraw/zinc/97/39/51/555973951.db2.gz XRTPTLONUYXOIV-MRXNPFEDSA-N 1 0 463.625 3.814 50 0 JHAARO COc1ccc(OCCN2CC[NH+](CCC(=O)Nc3ccc(Br)cc3F)CC2)cc1 ZINC000022934208 555986593 /nfs/dbraw/zinc/98/65/93/555986593.db2.gz DYVWKWILFICKIW-UHFFFAOYSA-N 1 0 480.378 3.622 50 0 JHAARO Cn1c(C(=O)NCCC[N@@H+]2CCc3ccccc3C2)cc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000015787018 556006501 /nfs/dbraw/zinc/00/65/01/556006501.db2.gz QFSKZNSIAGQTNQ-UHFFFAOYSA-N 1 0 494.661 3.531 50 0 JHAARO COc1c(Br)cc(Br)cc1[C@@H]1NC(=[NH2+])Nc2nc3ccccc3n21 ZINC000012535708 556008227 /nfs/dbraw/zinc/00/82/27/556008227.db2.gz ICVJAHNQDKCNRW-CQSZACIVSA-N 1 0 451.122 3.666 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)c1ccc2c(c1)[nH]c(=S)n(-c1ccccc1F)c2=O)Cc1ccccc1 ZINC000023236761 556032962 /nfs/dbraw/zinc/03/29/62/556032962.db2.gz SENMKVJGRRHWHX-LJQANCHMSA-N 1 0 476.577 3.716 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCCC[N@@H+]4CCC[C@@H](C)C4)CC3)[nH]c2c1 ZINC000015868687 556045971 /nfs/dbraw/zinc/04/59/71/556045971.db2.gz LOJMUAFEQYXWTO-UXHICEINSA-N 1 0 468.642 3.903 50 0 JHAARO C[C@@H](c1ccon1)N(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CC[NH+](C)CC1 ZINC000023339325 556047686 /nfs/dbraw/zinc/04/76/86/556047686.db2.gz DNSDTCKODXIZLV-IBGZPJMESA-N 1 0 466.557 3.827 50 0 JHAARO COc1ccc(CC[C@@]2(C)NC(=O)N(CN3CC[NH+](Cc4cccc5ccccc54)CC3)C2=O)cc1 ZINC000023475371 556074633 /nfs/dbraw/zinc/07/46/33/556074633.db2.gz WIPSSVOBQMFIGI-GDLZYMKVSA-N 1 0 486.616 3.867 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C[S@@](=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C ZINC000015944320 556080464 /nfs/dbraw/zinc/08/04/64/556080464.db2.gz VBJFEHIABHLBAK-GEMQDWRSSA-N 1 0 491.654 3.687 50 0 JHAARO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2c1cccc2Cl ZINC000015970193 556096036 /nfs/dbraw/zinc/09/60/36/556096036.db2.gz XAHYQSZXMCHSLW-YRKFHGTDSA-N 1 0 476.964 3.585 50 0 biogenic JHAARO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000015970031 556096057 /nfs/dbraw/zinc/09/60/57/556096057.db2.gz UVHGKDWHEYBPHM-CQAGSAPUSA-N 1 0 476.964 3.585 50 0 biogenic JHAARO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015990029 556102336 /nfs/dbraw/zinc/10/23/36/556102336.db2.gz OOGVVLACMFNPTO-CMCWBKRRSA-N 1 0 470.356 3.839 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015996667 556103278 /nfs/dbraw/zinc/10/32/78/556103278.db2.gz SQMDTXRIWXMHHW-PDFGSZSQSA-N 1 0 494.389 3.603 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016000772 556105340 /nfs/dbraw/zinc/10/53/40/556105340.db2.gz NZYCMCCCVXKSJG-WYNJNVBPSA-N 1 0 451.526 3.888 50 0 JHAARO COc1ccc([C@H](CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)[NH+](C)C)cc1 ZINC000012737727 556106514 /nfs/dbraw/zinc/10/65/14/556106514.db2.gz TXZHMHIBDGYGRH-NRFANRHFSA-N 1 0 480.565 3.692 50 0 JHAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000016012701 556111694 /nfs/dbraw/zinc/11/16/94/556111694.db2.gz XVBHHPXFIUJNLJ-RJESQKRESA-N 1 0 489.934 3.955 50 0 JHAARO COc1cccc([C@@H](CNC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)[NH+](C)C)c1 ZINC000012923376 556141966 /nfs/dbraw/zinc/14/19/66/556141966.db2.gz VVCAOAKWVFBOBO-XMMPIXPASA-N 1 0 457.530 3.524 50 0 JHAARO C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000024928290 556164461 /nfs/dbraw/zinc/16/44/61/556164461.db2.gz YANBACXVWHIASA-INIZCTEOSA-N 1 0 484.449 3.963 50 0 JHAARO CC(C)(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)[NH+]1CCCCC1 ZINC000012985022 556179012 /nfs/dbraw/zinc/17/90/12/556179012.db2.gz ASCXPXJQCXIDFD-UHFFFAOYSA-N 1 0 456.052 3.899 50 0 JHAARO O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000013003627 556195963 /nfs/dbraw/zinc/19/59/63/556195963.db2.gz WJIKERFASHCTQI-WZONZLPQSA-N 1 0 494.032 3.833 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)CCNC(=O)NC34CC5CC(CC(C5)C3)C4)c(C)c2)CC1 ZINC000025186708 556204692 /nfs/dbraw/zinc/20/46/92/556204692.db2.gz UZHPWDAYCYEFIV-UHFFFAOYSA-N 1 0 467.658 3.734 50 0 JHAARO CCOC(=O)C1CC[NH+]([C@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000017296966 556252190 /nfs/dbraw/zinc/25/21/90/556252190.db2.gz JEXIGTYXFZEHRD-RUZDIDTESA-N 1 0 480.561 3.877 50 0 JHAARO Cc1[nH+]c(C=C(C(=O)NCCc2ccccc2)C(=O)NCCc2ccccc2)c2ccccn12 ZINC000026550348 556256857 /nfs/dbraw/zinc/25/68/57/556256857.db2.gz BJSUOHPNOGYCBG-UHFFFAOYSA-N 1 0 452.558 3.744 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2ccc(CNC(=O)NC(C)C)cc2)[NH+]2CCCCC2)cc1 ZINC000028081370 556315634 /nfs/dbraw/zinc/31/56/34/556315634.db2.gz ZHGXQGHPOXALLF-DEOSSOPVSA-N 1 0 452.599 3.860 50 0 JHAARO COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2cccc(C)c2)CC3)o1 ZINC000019334154 556342851 /nfs/dbraw/zinc/34/28/51/556342851.db2.gz QQBWSBYWDWGXGE-QFIPXVFZSA-N 1 0 465.598 3.901 50 0 JHAARO O=C(Nc1ccccc1-c1cn2c(CN3CC[NH2+]CC3)csc2n1)c1cnc2ccccc2n1 ZINC000029043612 556345611 /nfs/dbraw/zinc/34/56/11/556345611.db2.gz IASPBORHOMBZMY-UHFFFAOYSA-N 1 0 469.574 3.664 50 0 in-vitro JHAARO O=C(C[NH2+][C@H](Cc1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000019538714 556353244 /nfs/dbraw/zinc/35/32/44/556353244.db2.gz WLNWSMVAVDLCCP-RUZDIDTESA-N 1 0 463.603 3.983 50 0 JHAARO COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CC[NH+](C)CC3)no2)cc1 ZINC000019796770 556374516 /nfs/dbraw/zinc/37/45/16/556374516.db2.gz URFVMPDADWPVBB-JOCHJYFZSA-N 1 0 454.958 3.722 50 0 JHAARO COc1cccc([C@@H](CNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)[NH+]2CCCC2)c1 ZINC000030926317 556388106 /nfs/dbraw/zinc/38/81/06/556388106.db2.gz XFLGXCSDXBOLLM-HXUWFJFHSA-N 1 0 490.530 3.654 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000032104059 556417515 /nfs/dbraw/zinc/41/75/15/556417515.db2.gz NQRLWEYQDCLTBI-GOSISDBHSA-N 1 0 456.384 3.583 50 0 JHAARO C[NH+](C)CCn1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000032747173 556483682 /nfs/dbraw/zinc/48/36/82/556483682.db2.gz JNURWHDZKOWEHV-UHFFFAOYSA-N 1 0 466.485 3.588 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000032781209 556494132 /nfs/dbraw/zinc/49/41/32/556494132.db2.gz BSQMRGPBVAQTMY-IBGZPJMESA-N 1 0 494.032 3.661 50 0 JHAARO CC[NH+](CC)[C@H](CNC(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1)c1cccc(OC)c1 ZINC000032802476 556497091 /nfs/dbraw/zinc/49/70/91/556497091.db2.gz HGXQFZZBNPLTBG-AREMUKBSSA-N 1 0 495.668 3.661 50 0 JHAARO Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(CN2CC[NH+](C)CC2)cc1 ZINC000032915601 556539438 /nfs/dbraw/zinc/53/94/38/556539438.db2.gz NUTZIUVWIKWUMC-UHFFFAOYSA-N 1 0 456.594 3.818 50 0 JHAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2nc3c(Cl)c(C)nn3c3ccccc32)CC1 ZINC000032927024 556544383 /nfs/dbraw/zinc/54/43/83/556544383.db2.gz IZUNBXIAPWEAHB-UHFFFAOYSA-N 1 0 457.022 3.909 50 0 JHAARO COc1cc(C[NH2+]CCCN2CCOCC2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008666918 562948981 /nfs/dbraw/zinc/94/89/81/562948981.db2.gz UKWQQECMOSVMNZ-UHFFFAOYSA-N 1 0 481.515 3.543 50 0 JHAARO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CC[N@@H+](Cc1cc3ccccc3s1)CC2 ZINC000023128980 563019943 /nfs/dbraw/zinc/01/99/43/563019943.db2.gz ZQCCDTFXPYYATC-UHFFFAOYSA-N 1 0 494.642 3.859 50 0 JHAARO Brc1ccc(Nc2nc3nonc3nc2N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000055399143 569591805 /nfs/dbraw/zinc/59/18/05/569591805.db2.gz PANTYBATTUVYPZ-UHFFFAOYSA-N 1 0 466.343 3.841 50 0 JHAARO O=C(NCCn1ncc2c1ncnc2N1CC[NH+](Cc2ccccc2)CC1)c1ccc2ccccc2c1 ZINC000056965557 569593817 /nfs/dbraw/zinc/59/38/17/569593817.db2.gz OTVPEBVAIOZPDG-UHFFFAOYSA-N 1 0 491.599 3.732 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1 ZINC000033018540 569618405 /nfs/dbraw/zinc/61/84/05/569618405.db2.gz GAWDTUZMRBCPRU-HXUWFJFHSA-N 1 0 457.578 3.692 50 0 JHAARO Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)CC2)c(C)c1C ZINC000033024425 569619885 /nfs/dbraw/zinc/61/98/85/569619885.db2.gz QGJPPMVSCDPVTQ-UHFFFAOYSA-N 1 0 497.659 3.650 50 0 JHAARO CC[NH+](CC)CCNC(=O)C1CCN(c2nc(=O)c3scc(-c4cccc(C)c4)c3[nH]2)CC1 ZINC000064611825 569623123 /nfs/dbraw/zinc/62/31/23/569623123.db2.gz AYEYKEOATICPCX-UHFFFAOYSA-N 1 0 467.639 3.634 50 0 JHAARO CCn1c2c(C(=O)Nc3cc(F)ccc3C)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835919 569636596 /nfs/dbraw/zinc/63/65/96/569636596.db2.gz ZEWYRUCHDNVHMK-UHFFFAOYSA-N 1 0 459.525 3.774 50 0 JHAARO CSc1cccc(NC(=O)c2cnn3c2n(C)c2c(c3=O)C[N@@H+](Cc3ccccc3)CC2)c1 ZINC000064836111 569636648 /nfs/dbraw/zinc/63/66/48/569636648.db2.gz FYBHDPGTARPWAD-UHFFFAOYSA-N 1 0 459.575 3.566 50 0 JHAARO COc1cc(NC(=O)N2CCC(CC(=O)NCCC[NH+]3CCCCCC3)CC2)cc(OC)c1OC ZINC000064846822 569638874 /nfs/dbraw/zinc/63/88/74/569638874.db2.gz ZLKUTJVMGQXFDK-UHFFFAOYSA-N 1 0 490.645 3.729 50 0 JHAARO C[C@H](CCNC(=O)C1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1)[NH+]1CCCC1 ZINC000064873598 569641179 /nfs/dbraw/zinc/64/11/79/569641179.db2.gz FRVORINVHAMCJS-JOCHJYFZSA-N 1 0 487.648 3.652 50 0 JHAARO CCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025202 569650382 /nfs/dbraw/zinc/65/03/82/569650382.db2.gz LBFRHDCIRXRFNJ-UHFFFAOYSA-N 1 0 499.681 3.822 50 0 JHAARO COc1cccc(Cn2nnc3cc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)ccc32)c1 ZINC000065030389 569651994 /nfs/dbraw/zinc/65/19/94/569651994.db2.gz FSFZARRZPYSUTR-UHFFFAOYSA-N 1 0 455.562 3.883 50 0 JHAARO C[C@H](C(=O)N1CC[NH+](C2CCCCC2)CC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062146 569655808 /nfs/dbraw/zinc/65/58/08/569655808.db2.gz COODXSFXKMYCGT-KRWDZBQOSA-N 1 0 488.119 3.915 50 0 JHAARO O=C(c1cc2n(n1)CCN(Cc1c(Cl)cccc1Cl)C2=O)N1CCC([NH+]2CCCCC2)CC1 ZINC000034830933 569664034 /nfs/dbraw/zinc/66/40/34/569664034.db2.gz XQCFRJZQEPTEJL-UHFFFAOYSA-N 1 0 490.435 3.936 50 0 JHAARO COCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1)C(=O)Cc1cccs1 ZINC000034834730 569664838 /nfs/dbraw/zinc/66/48/38/569664838.db2.gz HWPVYVTXSFXAOB-UHFFFAOYSA-N 1 0 481.666 3.602 50 0 JHAARO CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1CN(CCOC)Cc1cccc(O)c1 ZINC000034836988 569666368 /nfs/dbraw/zinc/66/63/68/569666368.db2.gz JWUOXQBSPABSJU-UHFFFAOYSA-N 1 0 477.653 3.931 50 0 JHAARO COc1cc(OC)cc(C(=O)N2CCC([NH+]3CCC(C(=O)N(C)Cc4ccccc4)CC3)CC2)c1 ZINC000034912450 569671753 /nfs/dbraw/zinc/67/17/53/569671753.db2.gz BVDIMSXSZXNVDE-UHFFFAOYSA-N 1 0 479.621 3.679 50 0 JHAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000065614869 569676241 /nfs/dbraw/zinc/67/62/41/569676241.db2.gz WFCJQSSUIYJBTL-VXKWHMMOSA-N 1 0 455.986 3.907 50 0 JHAARO CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](Cc3ccc(O)cc3)[NH2+][C@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000035365949 569682668 /nfs/dbraw/zinc/68/26/68/569682668.db2.gz GSTLDQQHHXYIKB-ZJVHSOCCSA-N 1 0 499.567 3.884 50 0 biogenic JHAARO COc1cc(OC)c(NC(=O)N2CCN(c3nc(N4CCCCC4)cc(C)[nH+]3)CC2)cc1Cl ZINC000067601761 569688421 /nfs/dbraw/zinc/68/84/21/569688421.db2.gz KRLUXNWDOWGGIZ-UHFFFAOYSA-N 1 0 474.993 3.800 50 0 JHAARO O=C(CC1CCN(C(=O)Nc2ccccc2)CC1)NCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000035399211 569689667 /nfs/dbraw/zinc/68/96/67/569689667.db2.gz WSEUQGFEVCFOAI-UHFFFAOYSA-N 1 0 469.674 3.777 50 0 JHAARO COc1cc(NC(=O)N2CCC(CC(=O)NCCC[N@@H+]3CCCC[C@H]3C)CC2)cc(OC)c1OC ZINC000035399181 569689686 /nfs/dbraw/zinc/68/96/86/569689686.db2.gz URTDKCPUVOKOFG-LJQANCHMSA-N 1 0 490.645 3.727 50 0 JHAARO Cc1cc(C)c(C(=O)N2CCC[C@@H](C(=O)NCC3CC[NH+](Cc4ccc(C)cc4)CC3)C2)[nH]1 ZINC000035422123 569692556 /nfs/dbraw/zinc/69/25/56/569692556.db2.gz OESCJVMAXWYSMG-XMMPIXPASA-N 1 0 450.627 3.821 50 0 JHAARO Cc1ccc(CN(CC[NH+](C)C)S(=O)(=O)c2ccc(Br)cc2Br)o1 ZINC000071972681 569699379 /nfs/dbraw/zinc/69/93/79/569699379.db2.gz MTRFQECUKJJNEG-UHFFFAOYSA-N 1 0 480.222 3.866 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc2c(cc(C(=O)NCCC[N@H+](C)C3CCCCC3)n2C)c1 ZINC000035561093 569704343 /nfs/dbraw/zinc/70/43/43/569704343.db2.gz HKEUSAPLEBEKHM-UHFFFAOYSA-N 1 0 462.660 3.593 50 0 JHAARO O=C(Cc1ccc(F)cc1)N1CCC[C@@H](C(=O)NC[C@H]2CCCC[N@@H+]2Cc2ccccc2)C1 ZINC000084536002 569709458 /nfs/dbraw/zinc/70/94/58/569709458.db2.gz OOUGEVGPMSIISH-ILBGXUMGSA-N 1 0 451.586 3.778 50 0 JHAARO COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CC[NH+]2CCCCC2)C(C)=O)cc1OC ZINC000035809003 569712193 /nfs/dbraw/zinc/71/21/93/569712193.db2.gz KOUHYFUVXZAQJQ-UHFFFAOYSA-N 1 0 485.625 3.511 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035851790 569716660 /nfs/dbraw/zinc/71/66/60/569716660.db2.gz VJQHKCKUOBNWGP-MTXNFPGFSA-N 1 0 469.463 3.699 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](CC)CC2)N(C)C(=O)N[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000035991589 569744453 /nfs/dbraw/zinc/74/44/53/569744453.db2.gz MRGPTLJZGCOIOG-RUZDIDTESA-N 1 0 478.593 3.630 50 0 JHAARO COc1cccc([C@@H]2CC(c3cccc(Br)c3)=NN2C(=O)CCN2CC[NH+](C)CC2)c1 ZINC000097165246 569744815 /nfs/dbraw/zinc/74/48/15/569744815.db2.gz UBTUOBSLKLLIDT-QHCPKHFHSA-N 1 0 485.426 3.773 50 0 JHAARO COc1ccc(OC[C@@H](O)C[N@H+](Cc2ccc3c(c2)OCO3)Cc2ccc(OC)c(OC)c2)cc1 ZINC000036031030 569751883 /nfs/dbraw/zinc/75/18/83/569751883.db2.gz NEMUYGCVDPNCIJ-NRFANRHFSA-N 1 0 481.545 3.883 50 0 JHAARO O[C@H](Cc1ccccc1)C[N@@H+](Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@@H]1CCCO1 ZINC000036249727 569758025 /nfs/dbraw/zinc/75/80/25/569758025.db2.gz SCIPOAUJWXGNCN-RPBOFIJWSA-N 1 0 495.595 3.902 50 0 JHAARO COCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)C[C@H](O)COCc1ccccc1 ZINC000036249764 569758200 /nfs/dbraw/zinc/75/82/00/569758200.db2.gz JUSPENUDQCFBFE-DEOSSOPVSA-N 1 0 465.594 3.968 50 0 JHAARO Cc1cccc(C(=O)N2CCN([C@@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)c1 ZINC000036257031 569758721 /nfs/dbraw/zinc/75/87/21/569758721.db2.gz VGSLTLKICPXZFV-JYFHCDHNSA-N 1 0 468.686 3.692 50 0 JHAARO COc1cc(/C=C/C(=O)Nc2ccccc2C[N@H+](C)C2CCCCC2)ccc1OCC(N)=O ZINC000040040628 569814714 /nfs/dbraw/zinc/81/47/14/569814714.db2.gz FZLXBNTWINCQQW-FYWRMAATSA-N 1 0 451.567 3.976 50 0 JHAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[C@H]3CCC[N@@H+]3C)N2[C@@H]1c1cccc(OC)c1 ZINC000102763839 569822684 /nfs/dbraw/zinc/82/26/84/569822684.db2.gz GITPXSCZDNKMFI-NTKDMRAZSA-N 1 0 498.649 3.824 50 0 JHAARO COc1ccc(OC)c(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c1 ZINC000103603538 569836676 /nfs/dbraw/zinc/83/66/76/569836676.db2.gz RFSLFXTYEZZUIR-CUVVAGTFSA-N 1 0 479.621 3.885 50 0 JHAARO COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC[N@@H+]1CCN(c3cccc(C)c3)[C@H](C)C1)c2=O ZINC000104596641 569846009 /nfs/dbraw/zinc/84/60/09/569846009.db2.gz IAUBXSVMQLNOBF-GOSISDBHSA-N 1 0 466.607 3.755 50 0 JHAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NCc1cccnc1)C2 ZINC000169679408 569869713 /nfs/dbraw/zinc/86/97/13/569869713.db2.gz CWDWMDFIPFJFAE-AZGAKELHSA-N 1 0 477.008 3.923 50 0 JHAARO Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@@H](O)COC(C)C)C2CC2)c1 ZINC000169679632 569869828 /nfs/dbraw/zinc/86/98/28/569869828.db2.gz ATNLTCLREMWZCW-ZJSXRUAMSA-N 1 0 472.651 3.812 50 0 JHAARO C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000229741312 570041062 /nfs/dbraw/zinc/04/10/62/570041062.db2.gz ODMUHLLGFBKAMT-UXHICEINSA-N 1 0 473.568 3.544 50 0 JHAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)[NH2+][C@@]23C(=O)Nc2c3cccc2Cl)c1 ZINC000229708664 570041181 /nfs/dbraw/zinc/04/11/81/570041181.db2.gz BZOVMZCCFAAVFI-AXBCGAQBSA-N 1 0 475.998 3.875 50 0 JHAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@H](C(=O)NCc1ccncc1)C2 ZINC000230128846 570045240 /nfs/dbraw/zinc/04/52/40/570045240.db2.gz XQXIWTZFDQYWAV-RSXGOPAZSA-N 1 0 477.008 3.923 50 0 JHAARO COc1ccccc1[C@@H]1c2cc(OC)c(OC)cc2CCN1[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000239432746 570052061 /nfs/dbraw/zinc/05/20/61/570052061.db2.gz WHCFINJWYBPYFD-WXVAWEFUSA-N 1 0 472.541 3.992 50 0 JHAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)[C@H](CC(C)C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000240471673 570053106 /nfs/dbraw/zinc/05/31/06/570053106.db2.gz GDRSPEDAPNAROY-VIZSFHNOSA-N 1 0 479.625 3.683 50 0 JHAARO CC(C)C[N@@H+]1CCO[C@@H](CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCC4)C1 ZINC000248231286 570076462 /nfs/dbraw/zinc/07/64/62/570076462.db2.gz KWUIHDJTUUPURB-IAGOWNOFSA-N 1 0 463.669 3.575 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248342590 570078218 /nfs/dbraw/zinc/07/82/18/570078218.db2.gz YLUQWJAHLLAJBJ-YFUNBVQMSA-N 1 0 451.526 3.888 50 0 JHAARO O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000252535701 570083127 /nfs/dbraw/zinc/08/31/27/570083127.db2.gz GPOGFPSPXGMJFZ-XMMPIXPASA-N 1 0 456.546 3.664 50 0 JHAARO O=C(c1ccccc1)[C@@H]1CCC[N@@H+](C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)C1 ZINC000299760877 570174720 /nfs/dbraw/zinc/17/47/20/570174720.db2.gz PTZBBDRYSKIRQB-XMMPIXPASA-N 1 0 461.606 3.723 50 0 JHAARO O=C(c1ccc(F)cc1F)N1CCC2(C[C@H]2C(=O)N2CCN(Cc3ccccc3)CC2)CC1 ZINC000299762266 570174736 /nfs/dbraw/zinc/17/47/36/570174736.db2.gz SPFHQVYYLZQFGC-QFIPXVFZSA-N 1 0 453.533 3.552 50 0 JHAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+][C@@H](C)c4nc5ccccc5[nH]4)CC3)cc2)CC1 ZINC000299796839 570177356 /nfs/dbraw/zinc/17/73/56/570177356.db2.gz OMLKTKSIYXSOIQ-FQEVSTJZSA-N 1 0 460.626 3.660 50 0 JHAARO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)C[NH2+][C@H](CC)CO)cc21 ZINC000003628265 194343571 /nfs/dbraw/zinc/34/35/71/194343571.db2.gz DOOJBSLMZNNPHE-TZIWHRDSSA-N 1 0 454.567 3.524 50 0 JHAARO Cc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)NCCC[NH+]2CCC(C)CC2)cc1C ZINC000003670301 194357862 /nfs/dbraw/zinc/35/78/62/194357862.db2.gz CRWMBZFBXBGMOU-AREMUKBSSA-N 1 0 450.583 3.739 50 0 JHAARO Cn1nnnc1SCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F ZINC000008723267 194478921 /nfs/dbraw/zinc/47/89/21/194478921.db2.gz GAMXUBMBWLGEOA-UHFFFAOYSA-N 1 0 452.353 3.573 50 0 JHAARO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@H]1c1ccccc1)c1ccc(F)cc1 ZINC000009094786 194526049 /nfs/dbraw/zinc/52/60/49/194526049.db2.gz YMLZDZLQTCUCOO-CIPQKONYSA-O 1 0 467.318 3.604 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000009153020 194570273 /nfs/dbraw/zinc/57/02/73/194570273.db2.gz XGYLPXHEVUQKNI-RTWAWAEBSA-N 1 0 467.662 3.540 50 0 JHAARO CCOc1ccc(-n2cc(C(=O)NCCC[NH+](CC)CC)c3cc(OC)c(OC)cc3c2=O)cc1 ZINC000009834350 194984877 /nfs/dbraw/zinc/98/48/77/194984877.db2.gz NVZXNEKYUGGNLO-UHFFFAOYSA-N 1 0 481.593 3.868 50 0 JHAARO CCOc1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(c4ncc(Cl)cc4Cl)CC3)C2=O)cc1 ZINC000009933913 195026048 /nfs/dbraw/zinc/02/60/48/195026048.db2.gz MXHQPHGABQVMMO-LJQANCHMSA-N 1 0 463.365 3.678 50 0 JHAARO C[C@@H](Nc1ccc(C[NH+]2CCCC2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012606087 195051764 /nfs/dbraw/zinc/05/17/64/195051764.db2.gz NVCNZXSOMVSQBM-LJQANCHMSA-N 1 0 456.612 3.506 50 0 JHAARO CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(N4CC[NH+](CC)CC4)cc3C)CC2=O)cc1 ZINC000012606706 195051858 /nfs/dbraw/zinc/05/18/58/195051858.db2.gz WLVAGEFGZHIHPD-HXUWFJFHSA-N 1 0 450.583 3.527 50 0 JHAARO CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(N3CC[NH+](CC)CC3)cc2C)CC1=O ZINC000012608244 195052821 /nfs/dbraw/zinc/05/28/21/195052821.db2.gz OQLPGJSLRAXTGH-FQEVSTJZSA-N 1 0 450.583 3.527 50 0 JHAARO CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(N3CC[NH+](CC)CC3)cc2C)CC1=O ZINC000012608246 195052868 /nfs/dbraw/zinc/05/28/68/195052868.db2.gz OQLPGJSLRAXTGH-HXUWFJFHSA-N 1 0 450.583 3.527 50 0 JHAARO CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000012748019 195103649 /nfs/dbraw/zinc/10/36/49/195103649.db2.gz HFCFXUIDPZIJQF-FQEVSTJZSA-N 1 0 478.424 3.923 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1cccs1 ZINC000012774545 195119600 /nfs/dbraw/zinc/11/96/00/195119600.db2.gz MHIYGSWOOLIUSO-KRWDZBQOSA-N 1 0 490.478 3.875 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 ZINC000012774994 195120184 /nfs/dbraw/zinc/12/01/84/195120184.db2.gz QZUFFUQFWSZXRU-NRFANRHFSA-N 1 0 483.556 3.525 50 0 JHAARO CCN(CC)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCCC2)c1 ZINC000012790883 195131903 /nfs/dbraw/zinc/13/19/03/195131903.db2.gz CMBUVMQYFBGFFL-DEOSSOPVSA-N 1 0 473.639 3.683 50 0 JHAARO CC[NH+](CC)CCOc1ccc(NC(=O)[C@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1 ZINC000012792770 195133603 /nfs/dbraw/zinc/13/36/03/195133603.db2.gz NUMPJNQWHPERIT-XMMPIXPASA-N 1 0 471.598 3.818 50 0 JHAARO COc1cccc([C@@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)[NH+]2CCCC2)c1 ZINC000012807359 195142295 /nfs/dbraw/zinc/14/22/95/195142295.db2.gz NLASDQBZSFCURN-PKTZIBPZSA-N 1 0 494.057 3.605 50 0 JHAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1[C@@H](C)C(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000020866727 195234497 /nfs/dbraw/zinc/23/44/97/195234497.db2.gz ZMPUPSZIPKKOPR-QFIPXVFZSA-N 1 0 483.616 3.930 50 0 JHAARO COc1ccc(CCNC(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CC[NH2+]CC2)c(OC)c1 ZINC000020940899 195255218 /nfs/dbraw/zinc/25/52/18/195255218.db2.gz CELQRNNAJSGUNR-UHFFFAOYSA-N 1 0 462.594 3.946 50 0 JHAARO CCOC(=O)Cc1ccc(NC(=O)NCc2c3c(sc2-n2cccc2)C[N@@H+](C)CC3)cc1 ZINC000020927283 195249360 /nfs/dbraw/zinc/24/93/60/195249360.db2.gz BQJBDQMFDKWGPW-UHFFFAOYSA-N 1 0 452.580 3.954 50 0 JHAARO CN(C[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058440032 195379602 /nfs/dbraw/zinc/37/96/02/195379602.db2.gz IUVAXEMQHYHZGI-NRFANRHFSA-N 1 0 471.545 3.631 50 0 JHAARO Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000058160767 195368866 /nfs/dbraw/zinc/36/88/66/195368866.db2.gz MZAFHVODIRQLKN-UHFFFAOYSA-N 1 0 463.603 3.973 50 0 JHAARO CC(C)C[C@H]([NH2+][C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c32)C1)C(N)=O ZINC000014889234 519397453 /nfs/dbraw/zinc/39/74/53/519397453.db2.gz LVFKSDMNAZKPHI-AEFFLSMTSA-N 1 0 492.567 3.872 50 0 JHAARO CC(=O)Nc1ccc2nc(N3CCC(C(=O)NCCC[N@H+]4CCC[C@H](C)C4)CC3)cc(C)c2c1 ZINC000021704266 519734979 /nfs/dbraw/zinc/73/49/79/519734979.db2.gz AOZFXKNUCOMFOI-IBGZPJMESA-N 1 0 465.642 3.956 50 0 JHAARO CC(C)COC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000036146505 519755874 /nfs/dbraw/zinc/75/58/74/519755874.db2.gz VNUJBUXDHUWIGF-VXKWHMMOSA-N 1 0 458.530 3.583 50 0 JHAARO CCCCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C)c2)ccc1N1CC[NH2+]CC1 ZINC000033121137 520471001 /nfs/dbraw/zinc/47/10/01/520471001.db2.gz VPQNGWDXSXHJOX-UHFFFAOYSA-N 1 0 472.655 3.776 50 0 JHAARO CCCCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000033033089 520473058 /nfs/dbraw/zinc/47/30/58/520473058.db2.gz LPMIIBOUCNFYLA-UHFFFAOYSA-N 1 0 479.046 3.813 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccccc1F ZINC000004799416 520476821 /nfs/dbraw/zinc/47/68/21/520476821.db2.gz JLVZUIGSUBGHGT-JWQCQUIFSA-N 1 0 485.600 3.992 50 0 JHAARO CCn1cc(/C=C(\NC(=O)c2ccccc2OC)C(=O)NCC[NH+](CC)CC)c2ccccc21 ZINC000020439034 520666035 /nfs/dbraw/zinc/66/60/35/520666035.db2.gz OAQRVBQNIJLLMX-NKFKGCMQSA-N 1 0 462.594 3.899 50 0 JHAARO CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CC[NH+]([C@H](C)CCc2c[nH]c4ccccc24)CC3)CC1 ZINC000014991849 520946948 /nfs/dbraw/zinc/94/69/48/520946948.db2.gz PPZGSQSOZAFRRP-OFNKIYASSA-N 1 0 466.626 3.892 50 0 JHAARO CC[N@H+](CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C)Cc1ccccc1 ZINC000004788864 521021877 /nfs/dbraw/zinc/02/18/77/521021877.db2.gz LXZNRGRWCIBOEU-UHFFFAOYSA-N 1 0 474.605 3.782 50 0 JHAARO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC3([NH+](C)C)CCCCC3)cc2)cc1 ZINC000012525827 521131216 /nfs/dbraw/zinc/13/12/16/521131216.db2.gz ZYSMXRAOCASPJB-UHFFFAOYSA-N 1 0 459.612 3.880 50 0 JHAARO CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](C[C@H](C)Cc1ccc3c(c1)OCO3)CC2 ZINC000014748197 521526499 /nfs/dbraw/zinc/52/64/99/521526499.db2.gz MAGTXRRGFPBROB-HXUWFJFHSA-N 1 0 493.604 3.921 50 0 JHAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc(N2CCC(C)CC2)c(S(=O)(=O)N2CCC(C)CC2)c1 ZINC000033053312 521637727 /nfs/dbraw/zinc/63/77/27/521637727.db2.gz PRJLOSOMRYVXTO-HSZRJFAPSA-N 1 0 490.714 3.558 50 0 JHAARO CCCn1c2ccccc2n(CCC(=O)NC[C@H](c2ccccc2OC)[NH+]2CCCC2)c1=O ZINC000022680484 521638724 /nfs/dbraw/zinc/63/87/24/521638724.db2.gz UGVKEBRRJUGXKN-HSZRJFAPSA-N 1 0 450.583 3.565 50 0 JHAARO COC(=O)c1ncoc1-c1ccccc1C(=O)NCCC[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000033131208 522395112 /nfs/dbraw/zinc/39/51/12/522395112.db2.gz GRVWJXVTIBABAM-UHFFFAOYSA-N 1 0 476.577 3.687 50 0 JHAARO C[N@H+](CCCNC(=O)c1ccc(CN2C(=O)CSc3ncccc32)cc1)Cc1ccccc1 ZINC000021872490 522768111 /nfs/dbraw/zinc/76/81/11/522768111.db2.gz SIILNCHRCGHAPW-UHFFFAOYSA-N 1 0 460.603 3.972 50 0 JHAARO COCc1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)o1 ZINC000014745272 522971606 /nfs/dbraw/zinc/97/16/06/522971606.db2.gz PGBHCMVCBXGNNM-UHFFFAOYSA-N 1 0 488.588 3.863 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncc2c(C)n(Cc3ccc(C)cc3)c(C)c2c1=O ZINC000020417158 523020885 /nfs/dbraw/zinc/02/08/85/523020885.db2.gz ZKAPDNVBQFZZJO-DEOSSOPVSA-N 1 0 477.653 3.942 50 0 JHAARO CC[C@@]1(C2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000012199663 523735244 /nfs/dbraw/zinc/73/52/44/523735244.db2.gz NDABNIWSCCTZTO-VWLOTQADSA-N 1 0 468.623 3.542 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+]([C@@H](C)CCc1ccccc1)CC2 ZINC000014538278 523801069 /nfs/dbraw/zinc/80/10/69/523801069.db2.gz AGDRYJUEPNPVSB-QFIPXVFZSA-N 1 0 479.621 3.962 50 0 JHAARO COCCN1C(=O)N(Cc2ccccc2)C2(CC[NH+](Cc3cn(C)c4ccccc34)CC2)C1=O ZINC000014746441 523802971 /nfs/dbraw/zinc/80/29/71/523802971.db2.gz OWPZQFHSLKMZIR-UHFFFAOYSA-N 1 0 460.578 3.624 50 0 JHAARO COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CC[NH+](Cc3cc(C)cc(C)c3)CC2)C1=O ZINC000014957060 523805179 /nfs/dbraw/zinc/80/51/79/523805179.db2.gz CCWKWPVAFDPZHT-NDEPHWFRSA-N 1 0 479.621 3.704 50 0 JHAARO COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CC[NH+](Cc2cccc(OC)c2)CC3)cc1 ZINC000014541606 523944746 /nfs/dbraw/zinc/94/47/46/523944746.db2.gz MQWFGWBGCFQWIH-UHFFFAOYSA-N 1 0 465.594 3.954 50 0 JHAARO CCc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCCN4CC[NH+](C)CC4)c3)C2)cc1 ZINC000033035641 523979582 /nfs/dbraw/zinc/97/95/82/523979582.db2.gz FSYXQKGQUMKZPE-RUZDIDTESA-N 1 0 477.653 3.638 50 0 JHAARO COc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H](O)COc2ccccc2)cc1OC ZINC000036095863 524014291 /nfs/dbraw/zinc/01/42/91/524014291.db2.gz ZAAIETRCTAKCHF-NRFANRHFSA-N 1 0 451.519 3.875 50 0 JHAARO COc1ccc(C[NH+]2CCC(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1OC ZINC000012469470 524022772 /nfs/dbraw/zinc/02/27/72/524022772.db2.gz SHIILWWXFPKMML-RMKNXTFCSA-N 1 0 463.622 3.773 50 0 JHAARO C[NH+](C)CCCn1c(SCc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000016810216 524057946 /nfs/dbraw/zinc/05/79/46/524057946.db2.gz BYFYFAWENZXQAI-UHFFFAOYSA-N 1 0 456.637 3.680 50 0 JHAARO C[NH+](C)CCN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)c1nc2ccccc2s1 ZINC000012465687 524058778 /nfs/dbraw/zinc/05/87/78/524058778.db2.gz MRCFEUFNKQJPLB-HNNXBMFYSA-N 1 0 499.083 3.759 50 0 JHAARO C[C@@H](C(=O)N1CC[NH+](C2CCCCC2)CC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062148 524126350 /nfs/dbraw/zinc/12/63/50/524126350.db2.gz COODXSFXKMYCGT-QGZVFWFLSA-N 1 0 488.119 3.915 50 0 JHAARO COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccs3)[NH+](C)C)c2)cc1 ZINC000022759656 524357312 /nfs/dbraw/zinc/35/73/12/524357312.db2.gz FQLGIIXXDMWOQX-NRFANRHFSA-N 1 0 473.620 3.615 50 0 JHAARO Cc1cc(C)n(-c2nc(OCC(F)(F)F)nc(N3CC[NH+](C45CC6CC(CC(C6)C4)C5)CC3)n2)n1 ZINC000012446112 524498131 /nfs/dbraw/zinc/49/81/31/524498131.db2.gz SRXUSMFASHKITH-UHFFFAOYSA-N 1 0 491.562 3.706 50 0 JHAARO COc1ccccc1N1CC[NH+](C2CCN(Cc3cc(OC)c(OC)cc3OC)CC2)CC1 ZINC000009271769 524553514 /nfs/dbraw/zinc/55/35/14/524553514.db2.gz NZCHENUDQGUJSV-UHFFFAOYSA-N 1 0 455.599 3.508 50 0 JHAARO COc1ccccc1NC(=O)c1cc2cc(C3(O)CC[NH+](Cc4cnn(C)c4)CC3)ccc2o1 ZINC000014991698 524625148 /nfs/dbraw/zinc/62/51/48/524625148.db2.gz JXZVSBVESIZHTE-UHFFFAOYSA-N 1 0 460.534 3.911 50 0 JHAARO Cc1ccc(C[C@@]2(CCC(=O)NCC3([NH+]4CCOCC4)CCCCCC3)CCC(=O)N2)cc1 ZINC000014961307 524667816 /nfs/dbraw/zinc/66/78/16/524667816.db2.gz XJRJTLSRPAGUNX-AREMUKBSSA-N 1 0 455.643 3.508 50 0 JHAARO COc1ccc(OC)c(-c2ccc(C(=O)N3CC[NH+](C4CCCCC4)CC3)c(N(C)C)n2)c1 ZINC000014977296 524794369 /nfs/dbraw/zinc/79/43/69/524794369.db2.gz KCNYWXCWPXCVJM-UHFFFAOYSA-N 1 0 452.599 3.922 50 0 JHAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)[NH2+][C@@]23C(=O)Nc2ccc(C)cc23)c1 ZINC000008972280 524864266 /nfs/dbraw/zinc/86/42/66/524864266.db2.gz JVHZBBCMKZLDJA-VRXSFPRUSA-N 1 0 455.580 3.530 50 0 JHAARO C[C@H](NC(=O)c1cccnc1)c1nnc2n1CC[N@@H+](Cc1cccc(OCc3ccccc3)c1)CC2 ZINC000012201502 525242940 /nfs/dbraw/zinc/24/29/40/525242940.db2.gz CEVYFWSDPVYEGY-NRFANRHFSA-N 1 0 482.588 3.801 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N(C)Cc3ccccc3)c2)c(C)c1 ZINC000033121126 525607234 /nfs/dbraw/zinc/60/72/34/525607234.db2.gz FYKANWWXJMWYCQ-UHFFFAOYSA-N 1 0 492.645 3.786 50 0 JHAARO COc1cccc(-n2cc(C(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)c3ccccc3c2=O)c1 ZINC000020509070 525750942 /nfs/dbraw/zinc/75/09/42/525750942.db2.gz BOIOERMQILYDED-UHFFFAOYSA-N 1 0 496.611 3.547 50 0 JHAARO Cc1c2cnn(CC(=O)NCCC[N@@H+]3CCc4ccccc4C3)c(=O)c2c(C)n1Cc1ccc(C)cc1 ZINC000020417176 525992972 /nfs/dbraw/zinc/99/29/72/525992972.db2.gz IOVXKECVFRXJKK-UHFFFAOYSA-N 1 0 497.643 3.736 50 0 JHAARO Cc1c2cnn(CC(=O)NCCC[N@H+]3[C@H](C)CCC[C@@H]3C)c(=O)c2c(C)n1Cc1ccc(F)cc1 ZINC000020417391 525993009 /nfs/dbraw/zinc/99/30/09/525993009.db2.gz UBLCZVBWGWWYPH-KDURUIRLSA-N 1 0 481.616 3.771 50 0 JHAARO Cc1ccc(C(=O)N(C)CCc2noc(-c3ccc(C(=O)NCC[N@H+]4CCCC[C@@H]4C)cc3)n2)cc1 ZINC000033273551 526058361 /nfs/dbraw/zinc/05/83/61/526058361.db2.gz DLJQCISBHDHRKH-NRFANRHFSA-N 1 0 489.620 3.964 50 0 JHAARO Cc1ccc(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CC[NH+](C)C)C3=O)CC2)c(C)c1 ZINC000014955758 526086839 /nfs/dbraw/zinc/08/68/39/526086839.db2.gz WKCAKKXVIAAJRV-GDLZYMKVSA-N 1 0 490.648 3.641 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)cc1 ZINC000035458427 526247419 /nfs/dbraw/zinc/24/74/19/526247419.db2.gz MIESAWWGTXONOP-HFZDXXHNSA-N 1 0 488.632 3.832 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)c3ccc(F)cc3)no2)cc1 ZINC000033273531 526251071 /nfs/dbraw/zinc/25/10/71/526251071.db2.gz RTDYHNDNESDBNW-IBGZPJMESA-N 1 0 493.583 3.795 50 0 JHAARO Cc1nc(N2CCC([N@@H+]3CCC[C@H](OCc4ccccc4)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000014997438 526963441 /nfs/dbraw/zinc/96/34/41/526963441.db2.gz BESFGJYCHAGXET-QHCPKHFHSA-N 1 0 494.661 3.992 50 0 JHAARO O=C(Nc1ccc(C(=O)NCC[NH+]2CCCCC2)cc1)c1nnc(COc2ccc(F)cc2)s1 ZINC000033032301 527161618 /nfs/dbraw/zinc/16/16/18/527161618.db2.gz MOBBMTDIAIJALM-UHFFFAOYSA-N 1 0 483.569 3.724 50 0 JHAARO Cc1nc2ccccc2nc1C[NH+]1CCC([C@]2(C)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000014966654 527172099 /nfs/dbraw/zinc/17/20/99/527172099.db2.gz XQXSANIVRZGUME-SANMLTNESA-N 1 0 461.541 3.800 50 0 JHAARO Cn1ccnc1C(=O)[C@@H]1CCCN(C(=O)CC[N@H+]2Cc3ccccc3O[C@H](c3ccccc3)C2)C1 ZINC000020453711 527424927 /nfs/dbraw/zinc/42/49/27/527424927.db2.gz TZDWTPRZPSGLDV-NOZRDPDXSA-N 1 0 472.589 3.867 50 0 JHAARO O=C(NCC1CC[NH+](Cc2ccccc2F)CC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000033131278 527611550 /nfs/dbraw/zinc/61/15/50/527611550.db2.gz AQKBZECZGHDIML-UHFFFAOYSA-N 1 0 494.032 3.906 50 0 JHAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)[C@H]1CCCN(c2nccc3sccc32)C1 ZINC000033174398 527660539 /nfs/dbraw/zinc/66/05/39/527660539.db2.gz GKDBEAKQRBRLKS-NRFANRHFSA-N 1 0 469.699 3.969 50 0 JHAARO O=C(c1ccc(Cn2cc(Br)cn2)o1)N1CC[NH+](C2C3CC4CC(C3)CC2C4)CC1 ZINC000002761058 554331537 /nfs/dbraw/zinc/33/15/37/554331537.db2.gz IVYRPHWBWIVMFS-UHFFFAOYSA-N 1 0 473.415 3.869 50 0 JHAARO C[NH+]1CCN(c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2)CC1 ZINC000008444088 554593428 /nfs/dbraw/zinc/59/34/28/554593428.db2.gz CCZXIVWFBIHPSR-UHFFFAOYSA-N 1 0 455.727 3.949 50 0 JHAARO COc1cc2c(c3oc(=O)c(CCC(=O)NCC(C)(C)C[NH+](C)C)c(C)c13)CCC(C)(C)O2 ZINC000008765151 554665784 /nfs/dbraw/zinc/66/57/84/554665784.db2.gz DQEWNXVOGMHBHI-UHFFFAOYSA-N 1 0 458.599 3.850 50 0 biogenic JHAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(Cl)c3)o2)C1 ZINC000008877242 554772559 /nfs/dbraw/zinc/77/25/59/554772559.db2.gz AJYRDMDTSWPFQE-KRWDZBQOSA-N 1 0 453.004 3.900 50 0 JHAARO O=C(Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)NCC[NH+]1CCCCCC1 ZINC000008933397 554827395 /nfs/dbraw/zinc/82/73/95/554827395.db2.gz HIRUXLLHYZCVSY-UHFFFAOYSA-N 1 0 475.568 3.531 50 0 JHAARO FC(F)(F)COc1nc(N2CCCCC2)nc(N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)n1 ZINC000008989690 554851195 /nfs/dbraw/zinc/85/11/95/554851195.db2.gz DAWRDXTUUUIJPG-UHFFFAOYSA-N 1 0 480.579 3.894 50 0 JHAARO Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000008990552 554851973 /nfs/dbraw/zinc/85/19/73/554851973.db2.gz HAHDYBQGOBOPHE-QHCPKHFHSA-N 1 0 469.651 3.536 50 0 JHAARO CC1=C(C(=O)Nc2ccc(C(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)cc2)SCCO1 ZINC000009115290 554902144 /nfs/dbraw/zinc/90/21/44/554902144.db2.gz YYURAFOHGJSHQG-UHFFFAOYSA-N 1 0 486.682 3.690 50 0 JHAARO COc1ccc([S@](=O)Cc2ccc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)o2)cc1 ZINC000009115732 554902890 /nfs/dbraw/zinc/90/28/90/554902890.db2.gz NTOGQRRPRPHVEC-YTTGMZPUSA-N 1 0 452.576 3.774 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1ccccc1 ZINC000009144696 554936618 /nfs/dbraw/zinc/93/66/18/554936618.db2.gz VMWIVCRGZZMZFG-LJQANCHMSA-N 1 0 484.449 3.813 50 0 JHAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1 ZINC000009151947 554939237 /nfs/dbraw/zinc/93/92/37/554939237.db2.gz MOONAUXSRWHXAD-UHFFFAOYSA-N 1 0 468.001 3.834 50 0 JHAARO COc1cccc(N2CCN(C(=O)c3cnn(-c4ccc(F)cc4F)c3C3CC[NH2+]CC3)CC2)c1 ZINC000009227291 555000079 /nfs/dbraw/zinc/00/00/79/555000079.db2.gz SHPZKNTVFJPZNO-UHFFFAOYSA-N 1 0 481.547 3.589 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2c(F)cccc2Cl)c1 ZINC000009353513 555118157 /nfs/dbraw/zinc/11/81/57/555118157.db2.gz LNRNVHWHGASMQT-UHFFFAOYSA-N 1 0 497.036 3.904 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1 ZINC000009405506 555164657 /nfs/dbraw/zinc/16/46/57/555164657.db2.gz GUXJAXTYKXANGA-OAQYLSRUSA-N 1 0 455.603 3.732 50 0 JHAARO Cc1cc2nc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c(C)c1 ZINC000009604137 555430584 /nfs/dbraw/zinc/43/05/84/555430584.db2.gz VHMSNGOSXDBHQX-UHFFFAOYSA-N 1 0 486.663 3.906 50 0 JHAARO COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C[NH+]2CCC(C)CC2)cc1=O ZINC000009621988 555456998 /nfs/dbraw/zinc/45/69/98/555456998.db2.gz SFSASMXQNMWUAI-UHFFFAOYSA-N 1 0 453.461 3.626 50 0 JHAARO C[NH+](C)CCCn1c(=O)c2c(nc1SCN1C(=O)c3ccccc3C1=O)sc1c2CCCC1 ZINC000009762716 555487914 /nfs/dbraw/zinc/48/79/14/555487914.db2.gz UVIGJUAADRXPMN-UHFFFAOYSA-N 1 0 482.631 3.634 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)cc2)cc1 ZINC000009823678 555525047 /nfs/dbraw/zinc/52/50/47/555525047.db2.gz KCDLPQDFVFMTRO-QHCPKHFHSA-N 1 0 467.591 3.980 50 0 JHAARO CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](C(C)C)[NH2+][C@]23C(=O)Nc2ccc(Cl)cc23)cc1 ZINC000013592337 555527236 /nfs/dbraw/zinc/52/72/36/555527236.db2.gz IUBGLMRZLZEJLI-FPGHNAPASA-N 1 0 455.942 3.937 50 0 JHAARO O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000019921226 555539919 /nfs/dbraw/zinc/53/99/19/555539919.db2.gz WGQPJPGVHXXIAT-UHFFFAOYSA-N 1 0 491.613 3.518 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1ccc(F)cc1 ZINC000009835544 555540378 /nfs/dbraw/zinc/54/03/78/555540378.db2.gz PROMUXVWVGRHOH-LOSJGSFVSA-N 1 0 469.601 3.991 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[NH+]2CCC(C)CC2)[C@H]1c1ccc(F)cc1 ZINC000009835513 555540510 /nfs/dbraw/zinc/54/05/10/555540510.db2.gz BKUJJWSPPLLACU-CLJLJLNGSA-N 1 0 481.612 3.991 50 0 JHAARO O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000019953020 555569382 /nfs/dbraw/zinc/56/93/82/555569382.db2.gz PESUIVSGPZRIGU-UHFFFAOYSA-N 1 0 495.602 3.948 50 0 JHAARO O=c1cc(CSc2ncccn2)nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]1 ZINC000019991298 555576603 /nfs/dbraw/zinc/57/66/03/555576603.db2.gz DTSKGLJXWANFKB-UHFFFAOYSA-N 1 0 470.602 3.764 50 0 JHAARO CC(C)[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000013813429 555628850 /nfs/dbraw/zinc/62/88/50/555628850.db2.gz YYHVMDIZWSYNEJ-ORQYLMBXSA-N 1 0 458.345 3.570 50 0 JHAARO CCOc1cc(C[NH2+]CCSc2nnnn2C)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013945475 555657472 /nfs/dbraw/zinc/65/74/72/555657472.db2.gz MHWCHUMRJPLDAS-UHFFFAOYSA-N 1 0 451.955 3.862 50 0 JHAARO COc1ccc(OC)c(CN2C(=O)c3ccccc3[C@H]2C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)c1 ZINC000020152545 555670181 /nfs/dbraw/zinc/67/01/81/555670181.db2.gz RFSLFXTYEZZUIR-UNVFRBQDSA-N 1 0 479.621 3.885 50 0 JHAARO CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCC[NH+](CC)CC)c3ccccc3C(=O)N1CC2 ZINC000020155355 555675715 /nfs/dbraw/zinc/67/57/15/555675715.db2.gz YYCUEPJAZAGODV-FTJBHMTQSA-N 1 0 479.621 3.779 50 0 JHAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000014165095 555718096 /nfs/dbraw/zinc/71/80/96/555718096.db2.gz AGMAKNGMJUZLAG-RPWUZVMVSA-N 1 0 471.557 3.830 50 0 JHAARO Cc1ccc(C)c(CN2c3cc(C(=O)NCC[NH+](C)C)ccc3[S@@](=O)c3ccccc3C2=O)c1 ZINC000020242640 555739339 /nfs/dbraw/zinc/73/93/39/555739339.db2.gz VBKMEBRWQKIPIQ-UUWRZZSWSA-N 1 0 475.614 3.922 50 0 JHAARO Cc1ccccc1[C@H]1CCN(CC[NH2+]C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)C1 ZINC000020351086 555780098 /nfs/dbraw/zinc/78/00/98/555780098.db2.gz UXAFMOXRLDNXTD-VWLOTQADSA-N 1 0 476.665 3.515 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3nn(C)c4c3COc3ccccc3-4)C[C@H]2C)c1 ZINC000020484934 555791672 /nfs/dbraw/zinc/79/16/72/555791672.db2.gz QJSDDALYMOLYOT-HXUWFJFHSA-N 1 0 459.594 3.619 50 0 JHAARO CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)[N@@H+]3CCC[C@@H](C(=O)N4CCOCC4)C3)ccc21 ZINC000014333968 555794997 /nfs/dbraw/zinc/79/49/97/555794997.db2.gz BVIWZKHWNYMUSK-WOJBJXKFSA-N 1 0 462.594 3.712 50 0 JHAARO COC(=O)CC[C@H]1CN(Cc2ccc(OC)cc2OC)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000011782804 555813722 /nfs/dbraw/zinc/81/37/22/555813722.db2.gz KFUSFCUYLRLSLJ-SQJMNOBHSA-N 1 0 499.627 3.809 50 0 JHAARO Cc1c2c(nn1-c1ccccc1)c(N1CCC(C(=O)NCCC[NH+]3CCCCC3)CC1)nnc2C ZINC000020564164 555817081 /nfs/dbraw/zinc/81/70/81/555817081.db2.gz SFQUNCHKVJMKLD-UHFFFAOYSA-N 1 0 475.641 3.641 50 0 JHAARO Cc1cc(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CC[NH+]3CCCCC3)C2)nc(C)n1 ZINC000014531930 555819609 /nfs/dbraw/zinc/81/96/09/555819609.db2.gz ASVMASVKTDTLRN-UHFFFAOYSA-N 1 0 489.595 3.746 50 0 JHAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](C3CCSCC3)CC2)N1Cc1ccccc1 ZINC000014537920 555827279 /nfs/dbraw/zinc/82/72/79/555827279.db2.gz MEWRCUFCPGDISW-UHFFFAOYSA-N 1 0 450.608 3.776 50 0 JHAARO C[N@@H+]1CCC[C@H](CNC(=O)c2cc(NCc3ccc(F)cc3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000014541254 555831737 /nfs/dbraw/zinc/83/17/37/555831737.db2.gz LTVVHDIYUZRSON-LJQANCHMSA-N 1 0 490.645 3.586 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1ccc(C)cc1)CC2 ZINC000014543361 555834317 /nfs/dbraw/zinc/83/43/17/555834317.db2.gz AUAYIDMFUDEGTN-UHFFFAOYSA-N 1 0 465.594 3.839 50 0 JHAARO CC[C@@]1(C2CC[NH+](CCCc3ccccc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O ZINC000011870300 555846344 /nfs/dbraw/zinc/84/63/44/555846344.db2.gz SHDQJZCDVRMUPP-FIPFOOKPSA-N 1 0 477.605 3.872 50 0 JHAARO COc1cc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)ccc1O ZINC000011874504 555847897 /nfs/dbraw/zinc/84/78/97/555847897.db2.gz PTQDKTPHNVAYPX-QHCPKHFHSA-N 1 0 451.611 3.737 50 0 JHAARO C[C@]1(C2CC[NH+](Cc3c[nH]nc3-c3ccccc3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000011911886 555859943 /nfs/dbraw/zinc/85/99/43/555859943.db2.gz QEQBKPVQUQMZRF-AREMUKBSSA-N 1 0 461.541 3.939 50 0 JHAARO COCc1c(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cnn1-c1ncc(C)c(-c2cccs2)n1 ZINC000015068652 555868708 /nfs/dbraw/zinc/86/87/08/555868708.db2.gz RAVWJNCMALNRLF-AZUAARDMSA-N 1 0 480.638 3.840 50 0 JHAARO Cc1nc(N2CCC([NH2+]CCc3cccc(Cl)c3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000012051586 555896349 /nfs/dbraw/zinc/89/63/49/555896349.db2.gz XUEJJGLNYBPGER-UHFFFAOYSA-N 1 0 459.015 3.796 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)[NH+](C)C)cc1 ZINC000015387768 555901840 /nfs/dbraw/zinc/90/18/40/555901840.db2.gz FBXXGUXANXDIMI-XMMPIXPASA-N 1 0 467.591 3.837 50 0 JHAARO CC[NH+](CC)CCN(C)C(=O)c1cnn(-c2nccc(-c3cc(OC)ccc3OC)n2)c1C1CC1 ZINC000012100406 555907830 /nfs/dbraw/zinc/90/78/30/555907830.db2.gz PGTAJOHMJDLYIW-UHFFFAOYSA-N 1 0 478.597 3.638 50 0 JHAARO CC(C)[C@H]([NH2+]CC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1)c1ccc(C2CCCCC2)cc1 ZINC000015523737 555913119 /nfs/dbraw/zinc/91/31/19/555913119.db2.gz IWSQUIBKNJFXCY-DEOSSOPVSA-N 1 0 450.583 3.858 50 0 JHAARO C[NH+](C)CCCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2c(cccc2Cl)s1 ZINC000012140998 555920477 /nfs/dbraw/zinc/92/04/77/555920477.db2.gz LPWVWSMBHBRCDR-UHFFFAOYSA-N 1 0 456.955 3.531 50 0 JHAARO O=C(c1ccc(N2CCC([NH2+][C@H](CCn3ccnc3)c3ccccc3)CC2)cc1)N1CCOCC1 ZINC000012150920 555923404 /nfs/dbraw/zinc/92/34/04/555923404.db2.gz PXXQJMQKMFNLMF-HHHXNRCGSA-N 1 0 473.621 3.746 50 0 JHAARO Cc1c(C(=O)NCc2ccc(OC(F)(F)F)cc2)sc2ncnc(NCC[NH+](C)C)c12 ZINC000012190115 555937119 /nfs/dbraw/zinc/93/71/19/555937119.db2.gz WVGFATDXKFFPQS-UHFFFAOYSA-N 1 0 453.490 3.802 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000015681239 555950352 /nfs/dbraw/zinc/95/03/52/555950352.db2.gz ILKKCUBPMAUNBB-JOCHJYFZSA-N 1 0 488.636 3.506 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@@H]1CCCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)C1 ZINC000015681570 555950543 /nfs/dbraw/zinc/95/05/43/555950543.db2.gz FAMLISJCZWHUNQ-OAQYLSRUSA-N 1 0 494.615 3.502 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3ccccc3NC(=O)C3=CSCCO3)C[C@H]2C)c1 ZINC000015774216 555992906 /nfs/dbraw/zinc/99/29/06/555992906.db2.gz RVHXWJQVIHVMSG-OAQYLSRUSA-N 1 0 494.661 3.869 50 0 JHAARO CC[NH+]1CCN([C@@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 ZINC000023086544 556007872 /nfs/dbraw/zinc/00/78/72/556007872.db2.gz MINFGJMTDUAVDC-DEOSSOPVSA-N 1 0 452.986 3.686 50 0 JHAARO COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)c2)cc1 ZINC000012536013 556008898 /nfs/dbraw/zinc/00/88/98/556008898.db2.gz QJLHFFBYELZWDE-HSZRJFAPSA-N 1 0 453.564 3.529 50 0 JHAARO O=C(CCn1cnc2c3cc(F)ccc3[nH]c2c1=O)NCC1CC[NH+](Cc2ccccc2F)CC1 ZINC000023125497 556013799 /nfs/dbraw/zinc/01/37/99/556013799.db2.gz LVIKAMADHQCTHZ-UHFFFAOYSA-N 1 0 479.531 3.575 50 0 JHAARO CC[NH+](CC)[C@H](CNC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)Cc1ccccc1 ZINC000023197817 556031055 /nfs/dbraw/zinc/03/10/55/556031055.db2.gz GRAUPRJOWXUFJY-QFIPXVFZSA-N 1 0 457.565 3.886 50 0 JHAARO CC[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000012552380 556035216 /nfs/dbraw/zinc/03/52/16/556035216.db2.gz GTCYTNAPHCQAFO-UHFFFAOYSA-N 1 0 455.502 3.720 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCC[N@@H+]4CCCC[C@@H]4C)CC3)[nH]c2c1 ZINC000015868681 556046046 /nfs/dbraw/zinc/04/60/46/556046046.db2.gz USLQPSIGYYSCTM-OALUTQOASA-N 1 0 454.615 3.655 50 0 JHAARO CCOC(=O)CCc1c(C)nc2ncnn2c1N1CC[NH+](Cc2ccc(C(C)(C)C)cc2)CC1 ZINC000023336570 556046589 /nfs/dbraw/zinc/04/65/89/556046589.db2.gz VREXRGIPIXSICY-UHFFFAOYSA-N 1 0 464.614 3.548 50 0 JHAARO COc1ccc(C[NH2+][C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(C(C)C)C2)c2ccccc12 ZINC000023361781 556049369 /nfs/dbraw/zinc/04/93/69/556049369.db2.gz NALLILJYBUZMEP-RDGATRHJSA-N 1 0 489.616 3.877 50 0 JHAARO COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)c1 ZINC000015882014 556054528 /nfs/dbraw/zinc/05/45/28/556054528.db2.gz RUWCRWSXIKTRCS-DEOSSOPVSA-N 1 0 459.546 3.717 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)NCCC[NH+]3CCC(C)CC3)CC2)c(C)c1 ZINC000015942350 556077369 /nfs/dbraw/zinc/07/73/69/556077369.db2.gz MJPUNMYMGNIIQO-UHFFFAOYSA-N 1 0 477.715 3.935 50 0 JHAARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@H](Cc1ccccc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015969774 556095595 /nfs/dbraw/zinc/09/55/95/556095595.db2.gz NFNFNIQFJVKXLA-QUIZSENMSA-N 1 0 485.971 3.546 50 0 biogenic JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc(C)cc32)cc1 ZINC000015971849 556096947 /nfs/dbraw/zinc/09/69/47/556096947.db2.gz FJNXKKSNEWSWGE-TUAOVVRQSA-N 1 0 490.563 3.952 50 0 JHAARO COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC[NH3+])c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000012656292 556099134 /nfs/dbraw/zinc/09/91/34/556099134.db2.gz GGNXVSHOCVUJNW-NRFANRHFSA-N 1 0 483.609 3.794 50 0 biogenic JHAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000015989977 556102310 /nfs/dbraw/zinc/10/23/10/556102310.db2.gz BWYQYIZSZDPTBN-QYUDBREXSA-N 1 0 456.329 3.733 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001255 556106391 /nfs/dbraw/zinc/10/63/91/556106391.db2.gz JJHRXZGFKLPUEV-UAKAABGRSA-N 1 0 453.901 3.527 50 0 JHAARO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016012421 556111408 /nfs/dbraw/zinc/11/14/08/556111408.db2.gz PICXHGZDBRWSQO-PBQROFAYSA-N 1 0 494.389 3.751 50 0 JHAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000016020253 556113101 /nfs/dbraw/zinc/11/31/01/556113101.db2.gz JBONLAHGEHZHAV-IMBSWCNGSA-N 1 0 486.547 3.603 50 0 JHAARO COc1ccc(Cn2c(C)cc(O)c([C@H](c3ccc(Cl)cc3)N3CC[NH+](C)CC3)c2=O)cc1 ZINC000024022725 556116530 /nfs/dbraw/zinc/11/65/30/556116530.db2.gz YUYJQQSXSFNFBH-VWLOTQADSA-N 1 0 467.997 3.909 50 0 JHAARO O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000013003628 556195930 /nfs/dbraw/zinc/19/59/30/556195930.db2.gz WJIKERFASHCTQI-FDDCHVKYSA-N 1 0 494.032 3.833 50 0 JHAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000013020489 556211394 /nfs/dbraw/zinc/21/13/94/556211394.db2.gz AGMKCKYFGNRINN-WIYYLYMNSA-N 1 0 480.030 3.677 50 0 JHAARO CCOC(=O)C1CC[NH+]([C@@H](c2ccccc2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 ZINC000017296968 556252202 /nfs/dbraw/zinc/25/22/02/556252202.db2.gz TYZBBDRCDRSLND-VWLOTQADSA-N 1 0 461.562 3.670 50 0 JHAARO CS(=O)(=O)NCCc1ccc(C(=O)NCc2ccccc2-c2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000026404925 556253147 /nfs/dbraw/zinc/25/31/47/556253147.db2.gz DUGIRZUWZCILLW-UHFFFAOYSA-N 1 0 491.657 3.971 50 0 JHAARO O[C@H](COCCOc1ccc(Br)cc1)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000026780671 556262532 /nfs/dbraw/zinc/26/25/32/556262532.db2.gz FGWFNIMGNRAOBJ-NRFANRHFSA-N 1 0 483.834 3.677 50 0 JHAARO CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)[NH+](C)C)cc1 ZINC000018017129 556276836 /nfs/dbraw/zinc/27/68/36/556276836.db2.gz GQNGLGVKESTTBJ-SANMLTNESA-N 1 0 483.678 3.558 50 0 JHAARO Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)cc1 ZINC000027496811 556280735 /nfs/dbraw/zinc/28/07/35/556280735.db2.gz WOQHDLROTFOYQO-YADHBBJMSA-N 1 0 461.628 3.624 50 0 JHAARO CCOC(=O)C1=C(C[N@H+](Cc2ccc3c(c2)OCO3)C2CCCC2)NC(=O)N[C@@H]1c1ccco1 ZINC000027574796 556299615 /nfs/dbraw/zinc/29/96/15/556299615.db2.gz JDOFRSBBXPCSLB-HSZRJFAPSA-N 1 0 467.522 3.624 50 0 JHAARO CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CC(C)(C)[NH2+]C3(C)C)n1 ZINC000013109251 556307454 /nfs/dbraw/zinc/30/74/54/556307454.db2.gz ZCVYLWDSJBTDTF-UHFFFAOYSA-N 1 0 492.667 3.851 50 0 JHAARO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@H](C)N1CC[NH+](C2CCCCC2)CC1 ZINC000019372483 556347385 /nfs/dbraw/zinc/34/73/85/556347385.db2.gz AYLOKHVPAXGQAA-HNNXBMFYSA-N 1 0 491.430 3.994 50 0 JHAARO O=C([O-])[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)[NH+]1CCN(CC[NH+]2CCCC2)CC1 ZINC000031816089 556407534 /nfs/dbraw/zinc/40/75/34/556407534.db2.gz NJKUOPCCYSTZCG-AREMUKBSSA-N 1 0 462.594 3.586 50 0 JHAARO Cc1cc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)ccc1N1CC[NH+](C)CC1 ZINC000032495613 556436653 /nfs/dbraw/zinc/43/66/53/556436653.db2.gz VXVIMBQCOBKZJX-UHFFFAOYSA-N 1 0 456.537 3.516 50 0 JHAARO CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccccc1N1CC[NH+](C)CC1 ZINC000032675953 556469566 /nfs/dbraw/zinc/46/95/66/556469566.db2.gz AWGMZDQJOZJJMJ-UHFFFAOYSA-N 1 0 498.583 3.886 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(-c2ccc(C[NH2+]C[C@H]3COc4ccccc4O3)o2)cc1 ZINC000032740381 556480221 /nfs/dbraw/zinc/48/02/21/556480221.db2.gz HHRJAEQXYIMMCK-FQEVSTJZSA-N 1 0 456.564 3.907 50 0 JHAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1 ZINC000032772447 556490117 /nfs/dbraw/zinc/49/01/17/556490117.db2.gz DJVNRWQDUXJZQZ-JOCHJYFZSA-N 1 0 467.591 3.553 50 0 JHAARO O=C(NCc1ccccc1C[NH+]1CCCC1)[C@@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000032795703 556495174 /nfs/dbraw/zinc/49/51/74/556495174.db2.gz MIXFURMCKJDBGE-LJQANCHMSA-N 1 0 456.384 3.714 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2c[nH]nc2-c2ccc3c(c2)OCCO3)[NH+]2CCCCC2)cc1 ZINC000032903748 556530165 /nfs/dbraw/zinc/53/01/65/556530165.db2.gz FFWWRTUOXCENFU-JOCHJYFZSA-N 1 0 462.550 3.814 50 0 JHAARO Cc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)NCCC[NH+]3CCCCCC3)c2cc1C ZINC000032945083 556559561 /nfs/dbraw/zinc/55/95/61/556559561.db2.gz GJYAHWIGNQVDTR-KRWDZBQOSA-N 1 0 452.521 3.975 50 0 JHAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)[NH2+][C@]23C(=O)Nc2c3cccc2Cl)c1 ZINC000059488009 569605283 /nfs/dbraw/zinc/60/52/83/569605283.db2.gz BZOVMZCCFAAVFI-LZDDTZTRSA-N 1 0 475.998 3.875 50 0 biogenic JHAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2Cl)O3)CC1 ZINC000032983903 569607131 /nfs/dbraw/zinc/60/71/31/569607131.db2.gz XZCHHDRCEVKKJY-MOHJPFBDSA-N 1 0 483.012 3.860 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCC(Cn2cnc3ccccc3c2=O)CC1 ZINC000061721667 569609203 /nfs/dbraw/zinc/60/92/03/569609203.db2.gz AHCYPWYDRXIJKT-UHFFFAOYSA-N 1 0 458.606 3.984 50 0 JHAARO Cc1ccc(NC(=O)c2nnc(CCCC(=O)N3CC[NH+](C4CCCCC4)CC3)s2)cc1 ZINC000032995107 569610136 /nfs/dbraw/zinc/61/01/36/569610136.db2.gz RLFSEDMUWCUPNI-UHFFFAOYSA-N 1 0 455.628 3.898 50 0 JHAARO COc1ccc(NC(=O)c2ccc(C[NH+]3CCSCC3)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000062602465 569612855 /nfs/dbraw/zinc/61/28/55/569612855.db2.gz SXGHGSSOQQXKIP-UHFFFAOYSA-N 1 0 489.663 3.671 50 0 JHAARO O=C(NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1nc(-c2ccc(N3CCOCC3)cc2)no1 ZINC000064606101 569622800 /nfs/dbraw/zinc/62/28/00/569622800.db2.gz KJJBROCGVCAVDN-UHFFFAOYSA-N 1 0 496.011 3.869 50 0 JHAARO CCC[NH+]1CCN(C(=O)CN(C)c2nn3c(nc(-c4cccc(C)c4)c3NC(C)(C)C)s2)CC1 ZINC000064703670 569624563 /nfs/dbraw/zinc/62/45/63/569624563.db2.gz KFVLRBNVJDOTPB-UHFFFAOYSA-N 1 0 483.686 3.967 50 0 JHAARO Cc1ccc(C[NH+]2CCC(CNC(=O)[C@@H](C)n3c4ccccc4c4cnn(C)c(=O)c43)CC2)cc1 ZINC000064839606 569637304 /nfs/dbraw/zinc/63/73/04/569637304.db2.gz MHCYKRMYBQUGQR-HXUWFJFHSA-N 1 0 471.605 3.786 50 0 JHAARO O=C(CC1CCN(C(=O)NC2CCCCC2)CC1)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000064847072 569638826 /nfs/dbraw/zinc/63/88/26/569638826.db2.gz IITKUPKXLUJZGM-UHFFFAOYSA-N 1 0 487.664 3.598 50 0 JHAARO CC[NH+]1CCN(c2c(CN(CCCOC)C(=O)C3CCCC3)c(C)nn2-c2ccccc2)CC1 ZINC000034835176 569664995 /nfs/dbraw/zinc/66/49/95/569664995.db2.gz KKQDFKQXCVAJRM-UHFFFAOYSA-N 1 0 467.658 3.878 50 0 JHAARO C[NH+](C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Cc1cccs1 ZINC000034921484 569672349 /nfs/dbraw/zinc/67/23/49/569672349.db2.gz AYQPOOJLLRTNHY-UHFFFAOYSA-N 1 0 476.595 3.788 50 0 JHAARO COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1N1CCN(c2ccccc2OC)CC1 ZINC000034925621 569673009 /nfs/dbraw/zinc/67/30/09/569673009.db2.gz OIJYVUARTLZTEQ-ZEQRLZLVSA-N 1 0 451.611 3.661 50 0 JHAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N1CCC[N@H+](Cc2ccccc2C)CC1 ZINC000065623952 569676437 /nfs/dbraw/zinc/67/64/37/569676437.db2.gz LOSHPWDEBWPHKN-HSZRJFAPSA-N 1 0 470.013 3.996 50 0 JHAARO C[NH+]1CCC(Oc2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000067621461 569688655 /nfs/dbraw/zinc/68/86/55/569688655.db2.gz PUVOETDPCXFCAK-QFIPXVFZSA-N 1 0 478.014 3.605 50 0 JHAARO O=C(CN1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)N1CCC([NH+]2CCCCC2)CC1 ZINC000035404434 569691496 /nfs/dbraw/zinc/69/14/96/569691496.db2.gz PCCRIBVICHESRR-UHFFFAOYSA-N 1 0 451.590 3.577 50 0 JHAARO O=C(NCCC[NH+]1CCCCC1)[C@H]1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1 ZINC000035422529 569692736 /nfs/dbraw/zinc/69/27/36/569692736.db2.gz JHNSLSFUOZQDMD-DEOSSOPVSA-N 1 0 487.648 3.653 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCC[N@@H+]4CCCC[C@@H]4C)CC3)[nH]c2c1 ZINC000035454098 569697389 /nfs/dbraw/zinc/69/73/89/569697389.db2.gz UWZVFKKZMPQOMG-IBGZPJMESA-N 1 0 454.615 3.800 50 0 JHAARO CCC[NH+]1CCN(CCNC(=O)c2ccc(Nc3ccnc(-c4cccc(F)c4)n3)cc2)CC1 ZINC000085649774 569712393 /nfs/dbraw/zinc/71/23/93/569712393.db2.gz KTIWCAJRLMRICV-UHFFFAOYSA-N 1 0 462.573 3.784 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035851715 569716615 /nfs/dbraw/zinc/71/66/15/569716615.db2.gz YWNYZYIBJDIZLN-DHMIZTNRSA-N 1 0 451.526 3.888 50 0 JHAARO O=C(C[NH2+]CCO)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000096012520 569731809 /nfs/dbraw/zinc/73/18/09/569731809.db2.gz PWTDNACJLACDIM-DEOSSOPVSA-N 1 0 471.586 3.860 50 0 JHAARO Cc1ccc(C(=O)N2CCN([C@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)cc1 ZINC000036256860 569758860 /nfs/dbraw/zinc/75/88/60/569758860.db2.gz WEODNKSSRYCEDO-OZXSUGGESA-N 1 0 468.686 3.692 50 0 JHAARO COc1cccc(C(=O)N(CC[NH+](C)C)Cc2c(-c3cccc(C)c3)noc2N2CCOCC2)c1 ZINC000036314330 569761934 /nfs/dbraw/zinc/76/19/34/569761934.db2.gz KZOYXDCLTVOQED-UHFFFAOYSA-N 1 0 478.593 3.699 50 0 JHAARO Nc1c2c(nn1-c1cccc(F)c1)nc(NCC[NH+]1CCCC1)nc2-c1ccc(F)cc1F ZINC000037359216 569783879 /nfs/dbraw/zinc/78/38/79/569783879.db2.gz DVLBVQHTFKNTBW-UHFFFAOYSA-N 1 0 453.472 3.990 50 0 JHAARO COCC[NH+]1CCN(c2nc3nn(-c4cccc(C)c4)c(N)c3c(-c3cccc(Cl)c3)n2)CC1 ZINC000037360301 569784066 /nfs/dbraw/zinc/78/40/66/569784066.db2.gz SOUCEVHSOUWYQL-UHFFFAOYSA-N 1 0 478.000 3.795 50 0 JHAARO Cc1s/c(=N\C(=O)c2cccc(Cl)c2)n(Cc2cccc(C(=O)NCC[NH+](C)C)c2)c1C ZINC000037436715 569790159 /nfs/dbraw/zinc/79/01/59/569790159.db2.gz GMNOMAXDGHFFAN-PNHLSOANSA-N 1 0 471.026 3.901 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000101344299 569793769 /nfs/dbraw/zinc/79/37/69/569793769.db2.gz DXTOYFRFQKMZLK-FLFXDLLNSA-N 1 0 453.901 3.527 50 0 JHAARO O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c([O-])c1C[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000101412442 569797287 /nfs/dbraw/zinc/79/72/87/569797287.db2.gz NVNUSXZBLFZYDO-NRFANRHFSA-N 1 0 463.553 3.796 50 0 JHAARO COc1ccc(CN2C(=O)C[C@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000101716030 569803357 /nfs/dbraw/zinc/80/33/57/569803357.db2.gz HHFNSLOYYKRFMZ-SANMLTNESA-N 1 0 469.585 3.730 50 0 JHAARO CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[NH2+][C@H](C)c1ccccc1 ZINC000039733977 569811101 /nfs/dbraw/zinc/81/11/01/569811101.db2.gz FNYNBWRCQLEQND-LJQANCHMSA-N 1 0 459.612 3.938 50 0 JHAARO NC(=O)C1CC[NH+](Cc2cccc(NC(=O)CCc3ncc(-c4ccc(F)cc4)o3)c2)CC1 ZINC000040134783 569817170 /nfs/dbraw/zinc/81/71/70/569817170.db2.gz JMPJZZOQBGOOJF-UHFFFAOYSA-N 1 0 450.514 3.749 50 0 JHAARO CCC[N@H+](CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H](C)c1ccc(Cl)c(Cl)c1 ZINC000040151440 569819941 /nfs/dbraw/zinc/81/99/41/569819941.db2.gz MLAGHECGBBSGPT-OAHLLOKOSA-N 1 0 472.438 3.773 50 0 JHAARO CCC1=C(C(=O)OC)[C@H](c2cccc(OC)c2)N2C(CC(=O)NCC[NH+]3CCCCC3)=CSC2=N1 ZINC000102763885 569822756 /nfs/dbraw/zinc/82/27/56/569822756.db2.gz RMLCNEMWRCUXHG-DEOSSOPVSA-N 1 0 498.649 3.825 50 0 JHAARO CCC1=C(C(=O)OC)[C@H](c2ccccc2F)N2C(CC(=O)NCC[NH+]3CCCCC3)=CSC2=N1 ZINC000102937053 569829333 /nfs/dbraw/zinc/82/93/33/569829333.db2.gz QQSDMANIXJRYOO-QHCPKHFHSA-N 1 0 486.613 3.956 50 0 JHAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC[NH+](C)CC3)N2[C@H]1c1ccccc1F ZINC000102940842 569829456 /nfs/dbraw/zinc/82/94/56/569829456.db2.gz HIVFVXHGDQUJTA-QFIPXVFZSA-N 1 0 472.586 3.564 50 0 JHAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCSC)[NH2+][C@@]23C(=O)Nc2c3cccc2Cl)c1 ZINC000229708644 570041073 /nfs/dbraw/zinc/04/10/73/570041073.db2.gz BZOVMZCCFAAVFI-PPWXJAPKSA-N 1 0 475.998 3.875 50 0 JHAARO C[C@@H]1CCC[C@H](C)[C@@]12NC(=O)N(CN1CCC[C@H](c3nc(-c4cccc(F)c4)no3)C1)C2=O ZINC000239782432 570052713 /nfs/dbraw/zinc/05/27/13/570052713.db2.gz CONKREZJMMBCDV-ANXRINLSSA-N 1 0 455.534 3.759 50 0 JHAARO C[C@@H]1CCC[C@H](C)[C@@]12NC(=O)N(CN1CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C1)C2=O ZINC000239782433 570052733 /nfs/dbraw/zinc/05/27/33/570052733.db2.gz CONKREZJMMBCDV-JYPPEDEUSA-N 1 0 455.534 3.759 50 0 JHAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000245237974 570057391 /nfs/dbraw/zinc/05/73/91/570057391.db2.gz ASANFQYZKSHHKR-KCMDQZHASA-N 1 0 497.620 3.959 50 0 JHAARO CC[N@@H+]1CCN2c3cccc(Cl)c3C[C@@]3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)[C@H]2C1 ZINC000245326846 570064835 /nfs/dbraw/zinc/06/48/35/570064835.db2.gz MEKLBGGNMFECRK-BWKNWUBXSA-N 1 0 466.969 3.554 50 0 JHAARO CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000245327906 570065495 /nfs/dbraw/zinc/06/54/95/570065495.db2.gz LEQMHXGNBDVRDC-NFBKMPQASA-N 1 0 478.630 3.892 50 0 JHAARO COC[C@@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000245327951 570065543 /nfs/dbraw/zinc/06/55/43/570065543.db2.gz MAMCSUYSOXGHHV-NZQKXSOJSA-N 1 0 478.630 3.747 50 0 JHAARO CC(C)OC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000245330078 570066522 /nfs/dbraw/zinc/06/65/22/570066522.db2.gz WXQYKJIDWNVQMJ-ZJSXRUAMSA-N 1 0 472.651 3.751 50 0 JHAARO COc1cccc(C[N@H+](C[C@@H](O)COCc2ccco2)C[C@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000247930622 570071337 /nfs/dbraw/zinc/07/13/37/570071337.db2.gz RQCSERMGGZPLTK-ZJSXRUAMSA-N 1 0 494.544 3.590 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248329910 570077768 /nfs/dbraw/zinc/07/77/68/570077768.db2.gz DXTOYFRFQKMZLK-GSRZOBFVSA-N 1 0 453.901 3.527 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248342589 570078197 /nfs/dbraw/zinc/07/81/97/570078197.db2.gz YLUQWJAHLLAJBJ-KKQCDPINSA-N 1 0 451.526 3.888 50 0 JHAARO COC(=O)C[C@@H](c1ccccc1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585593 570171233 /nfs/dbraw/zinc/17/12/33/570171233.db2.gz KKDMVJIICOZVRG-NRFANRHFSA-N 1 0 479.529 3.616 50 0 biogenic JHAARO COCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2N[C@H]1c1ccccc1 ZINC000263585816 570171322 /nfs/dbraw/zinc/17/13/22/570171322.db2.gz MXFAQWDCQANSAX-DANFDKMISA-N 1 0 490.648 3.993 50 0 biogenic JHAARO COc1ccc(F)c(C[C@@]2(CCC(=O)N3CC[NH+]([C@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)c1 ZINC000299763879 570174994 /nfs/dbraw/zinc/17/49/94/570174994.db2.gz GHVGKRFYIFABNA-OUTSHDOLSA-N 1 0 493.623 3.508 50 0 JHAARO COc1ccc(F)c(C[C@@]2(CCC(=O)N3CC[NH+](C45CC6CC(CC(C6)C4)C5)CC3)CCC(=O)N2)c1 ZINC000299786687 570176809 /nfs/dbraw/zinc/17/68/09/570176809.db2.gz OMIKYCCKIBKYCL-KTUFCPCDSA-N 1 0 497.655 3.919 50 0 JHAARO C[N@H+](CCNC(=O)CN1C(=O)/C(=C\c2ccccc2F)Oc2ccccc21)CCc1ccccc1 ZINC000003058638 194221763 /nfs/dbraw/zinc/22/17/63/194221763.db2.gz TUTOIJHSSBFSBC-LGUFXXKBSA-N 1 0 473.548 3.883 50 0 JHAARO OCC(CO)(CO)[NH2+]C[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 ZINC000003628226 194343305 /nfs/dbraw/zinc/34/33/05/194343305.db2.gz HPMBBGJAHXMHII-VWLOTQADSA-N 1 0 496.607 3.795 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1ccc(F)cc1 ZINC000003657278 194353761 /nfs/dbraw/zinc/35/37/61/194353761.db2.gz JADLFWJKFHHLIL-RPWUZVMVSA-N 1 0 455.574 3.601 50 0 JHAARO COc1ccc([C@@H]2[C@H](C(=O)NCC[NH+](C)C)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000003661378 194355375 /nfs/dbraw/zinc/35/53/75/194355375.db2.gz XQNPSMIFSGFDJK-CLJLJLNGSA-N 1 0 475.564 3.993 50 0 JHAARO C[NH+]1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1 ZINC000003816526 194361964 /nfs/dbraw/zinc/36/19/64/194361964.db2.gz ZOTNSCLLJKXGSD-UHFFFAOYSA-N 1 0 454.460 3.701 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1 ZINC000009432651 194777803 /nfs/dbraw/zinc/77/78/03/194777803.db2.gz ABXMRROWEAHJAX-GOTSBHOMSA-N 1 0 457.640 3.913 50 0 JHAARO COc1cc2c(cc1OC)[C@@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@H]1c3ccccc3CCN1C2=O ZINC000009676491 194882273 /nfs/dbraw/zinc/88/22/73/194882273.db2.gz GAGZWDGAMUMUPR-KAYWLYCHSA-N 1 0 491.632 3.779 50 0 JHAARO COc1ccccc1[C@@H](CNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)[NH+]1CCCC1 ZINC000009875058 195008123 /nfs/dbraw/zinc/00/81/23/195008123.db2.gz GCJWHNQDAJSXAF-HSZRJFAPSA-N 1 0 450.583 3.892 50 0 JHAARO CC[NH+](CC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(SC)cc1 ZINC000009936598 195027901 /nfs/dbraw/zinc/02/79/01/195027901.db2.gz NUVQPJOGLWQZGO-RPWUZVMVSA-N 1 0 485.650 3.794 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[NH2+][C@@H](C)c2cccc(Cl)c2)c1 ZINC000012599906 195045049 /nfs/dbraw/zinc/04/50/49/195045049.db2.gz MUYMZLMJXADPMO-HNNXBMFYSA-N 1 0 453.992 3.668 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)[NH+]2CCCC2)cc1 ZINC000012681355 195084453 /nfs/dbraw/zinc/08/44/53/195084453.db2.gz WGEWNKRZACJOQT-JOCHJYFZSA-N 1 0 492.041 3.700 50 0 JHAARO COc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000012764462 195112823 /nfs/dbraw/zinc/11/28/23/195112823.db2.gz YWKWSAPNPRZATO-SFTDATJTSA-N 1 0 499.677 3.756 50 0 JHAARO COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)[NH+]2CCCC2)c1 ZINC000012786298 195128367 /nfs/dbraw/zinc/12/83/67/195128367.db2.gz AQIDLOPQJTVFCV-VWLOTQADSA-N 1 0 499.677 3.666 50 0 JHAARO CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC3([NH+]4CCCCC4)CCCCC3)CC2)cc1 ZINC000012891999 195173580 /nfs/dbraw/zinc/17/35/80/195173580.db2.gz NMJINYIYXWEZHK-UHFFFAOYSA-N 1 0 489.682 3.595 50 0 JHAARO CC1CCN(Cc2nc3sc4c(c3c(NC[C@H]([C@@H]3CCOC3)[NH+]3CCOCC3)n2)CCC4)CC1 ZINC000012864331 195160905 /nfs/dbraw/zinc/16/09/05/195160905.db2.gz JETZIUDLKNRJKB-TZIWHRDSSA-N 1 0 485.698 3.561 50 0 JHAARO CC[NH+](CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(OC)c(OC)c1)S2 ZINC000020736425 195213111 /nfs/dbraw/zinc/21/31/11/195213111.db2.gz QHLUEYJHHFKGGV-HYARGMPZSA-N 1 0 455.580 3.861 50 0 JHAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(OC)cc4OC)c(C)c32)CC1 ZINC000020762667 195218619 /nfs/dbraw/zinc/21/86/19/195218619.db2.gz UTCXUEQJSANMJS-UHFFFAOYSA-N 1 0 455.584 3.801 50 0 JHAARO O=C(COc1ccccc1)NCCc1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000020784236 195225583 /nfs/dbraw/zinc/22/55/83/195225583.db2.gz SYYMDNNSOOTEJE-UHFFFAOYSA-N 1 0 481.600 3.741 50 0 JHAARO O=C(CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)NC[C@@H]1CCCN(c2ncccn2)C1 ZINC000020908647 195245305 /nfs/dbraw/zinc/24/53/05/195245305.db2.gz POPZLTKPBAXHCT-BKMJKUGQSA-N 1 0 471.605 3.835 50 0 JHAARO CC[NH+]1CCN(Cc2ccc(NC(=O)COCc3cc(-c4ccc(F)cc4)on3)cc2)CC1 ZINC000020925813 195249286 /nfs/dbraw/zinc/24/92/86/195249286.db2.gz ROXXBGORVIVIPM-UHFFFAOYSA-N 1 0 452.530 3.774 50 0 JHAARO O=C(COc1ccccc1-c1nnc(-c2ccccc2)o1)NCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000021915678 195332013 /nfs/dbraw/zinc/33/20/13/195332013.db2.gz BOUGETFFBRVFEJ-UHFFFAOYSA-N 1 0 497.599 3.716 50 0 JHAARO COc1ccc(C(=O)N[C@@H](C)c2cc(F)ccc2N2CC[NH+](C)CC2)cc1Br ZINC000058162696 195369347 /nfs/dbraw/zinc/36/93/47/195369347.db2.gz HYRRBZDJGNZGQD-AWEZNQCLSA-N 1 0 450.352 3.840 50 0 JHAARO CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccc(C)cc2Cl)CC1 ZINC000058266275 195375531 /nfs/dbraw/zinc/37/55/31/195375531.db2.gz DDUZAMCARNMKPS-COPCDDAFSA-N 1 0 482.090 3.913 50 0 JHAARO O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1 ZINC000102911131 130386951 /nfs/dbraw/zinc/38/69/51/130386951.db2.gz LWFTUBZRLAGGEQ-DQEYMECFSA-N 1 0 457.574 3.517 50 0 JHAARO CC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC(C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033426 519443636 /nfs/dbraw/zinc/44/36/36/519443636.db2.gz NIYGOPGZFNBVGJ-UHFFFAOYSA-N 1 0 498.693 3.968 50 0 JHAARO CCC[NH+]1CCN(CCCNc2nc3cc(OC)c(OC)cc3c3nc(-c4ccccc4)nn32)CC1 ZINC000020377200 519858174 /nfs/dbraw/zinc/85/81/74/519858174.db2.gz SKRRBZQEQVETTG-UHFFFAOYSA-N 1 0 489.624 3.791 50 0 JHAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c(C)c32)CC1 ZINC000033048390 519860437 /nfs/dbraw/zinc/86/04/37/519860437.db2.gz SYRSXYCUMCETCA-UHFFFAOYSA-N 1 0 482.629 3.633 50 0 JHAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4ccc(OC)c(OCC)c4)c(C)c32)CC1 ZINC000033048475 519860763 /nfs/dbraw/zinc/86/07/63/519860763.db2.gz DDKCXIZXXVQIPL-UHFFFAOYSA-N 1 0 483.638 3.869 50 0 JHAARO CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305354 520091535 /nfs/dbraw/zinc/09/15/35/520091535.db2.gz XXFIIDFVCFYITP-NRFANRHFSA-N 1 0 469.582 3.734 50 0 JHAARO CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C1CC1 ZINC000036308923 520153134 /nfs/dbraw/zinc/15/31/34/520153134.db2.gz URESGDSICBJLBE-KNQAVFIVSA-N 1 0 479.042 3.768 50 0 JHAARO CCN(CC)c1onc(-c2ccccc2)c1C[N@H+](CCN1CCOCC1)C[C@@H](O)Cc1ccccc1 ZINC000036208272 520935793 /nfs/dbraw/zinc/93/57/93/520935793.db2.gz JBTOIIJXCDPDHD-SANMLTNESA-N 1 0 492.664 3.926 50 0 JHAARO CC1CC[NH+](CCCNC(=O)c2ccc(CN3c4ccccc4C(=O)N4CCC[C@H]4C3=O)cc2)CC1 ZINC000035458416 521007571 /nfs/dbraw/zinc/00/75/71/521007571.db2.gz XPTHDLBJOFUQBT-SANMLTNESA-N 1 0 488.632 3.690 50 0 JHAARO CCCC[C@H]1C[N@H+](CCNC(=O)Cc2cc(OC)c(OC)c(OC)c2)Cc2ccccc2O1 ZINC000012282589 521251573 /nfs/dbraw/zinc/25/15/73/521251573.db2.gz WJLQAPHLOCYYOP-NRFANRHFSA-N 1 0 456.583 3.825 50 0 JHAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](C/C=C/c1ccccc1OC)CC2 ZINC000014747821 521524299 /nfs/dbraw/zinc/52/42/99/521524299.db2.gz ZHHVDYLBUFATQF-XYOKQWHBSA-N 1 0 459.590 3.995 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](O)COC ZINC000036309416 521534698 /nfs/dbraw/zinc/53/46/98/521534698.db2.gz NURVWNZHPAZHMX-IRLDBZIGSA-N 1 0 460.640 3.589 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@H](O)COCC ZINC000036309229 521537089 /nfs/dbraw/zinc/53/70/89/521537089.db2.gz DXUYJOQAAKCDIC-UNMCSNQZSA-N 1 0 460.640 3.671 50 0 JHAARO CC[C@@H](C(=O)NCC[N@H+](C)C1CCCCC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971088 521836373 /nfs/dbraw/zinc/83/63/73/521836373.db2.gz RUQIIVCOLWISKI-QFIPXVFZSA-N 1 0 464.614 3.531 50 0 JHAARO COc1cc(-c2noc([C@H]([NH2+]C[C@@H](O)COCc3ccccc3)C(C)C)n2)cc(OC)c1OC ZINC000036160494 521919530 /nfs/dbraw/zinc/91/95/30/521919530.db2.gz BVUFGUWYNWODKH-DENIHFKCSA-N 1 0 471.554 3.627 50 0 JHAARO COc1cc(/C=C2\SC(=N)N(c3nonc3-n3cccc3)C2=O)ccc1OCC[NH+]1CCCCC1 ZINC000012419335 521972278 /nfs/dbraw/zinc/97/22/78/521972278.db2.gz ZXXSNXKIIAUONW-MLELRLSTSA-N 1 0 494.577 3.789 50 0 JHAARO COc1cc(C[NH2+]CCCSc2nnnn2C)ccc1OCc1c(F)cccc1Cl ZINC000020427921 522450124 /nfs/dbraw/zinc/45/01/24/522450124.db2.gz JFSPSJVSJFJCBZ-UHFFFAOYSA-N 1 0 451.955 3.862 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncc2c(C)n(Cc3ccc(C)cc3)c(C)c2c1=O ZINC000020417155 523168228 /nfs/dbraw/zinc/16/82/28/523168228.db2.gz ZKAPDNVBQFZZJO-XMMPIXPASA-N 1 0 477.653 3.942 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](C[C@@H]1CC=CCC1)CC2 ZINC000014751697 523286900 /nfs/dbraw/zinc/28/69/00/523286900.db2.gz XGMACVATOUSSSV-OAQYLSRUSA-N 1 0 455.599 3.687 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](C[C@H]1CC=CCC1)CC2 ZINC000014751695 523287031 /nfs/dbraw/zinc/28/70/31/523287031.db2.gz XGMACVATOUSSSV-NRFANRHFSA-N 1 0 455.599 3.687 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](CC1CCCCC1)CC2 ZINC000014537860 523287717 /nfs/dbraw/zinc/28/77/17/523287717.db2.gz XTDDFWAJZNJMOE-UHFFFAOYSA-N 1 0 457.615 3.911 50 0 JHAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1cccc(OC)c1)CC2 ZINC000014745565 523289586 /nfs/dbraw/zinc/28/95/86/523289586.db2.gz DBMYMFFOIWBHCY-UHFFFAOYSA-N 1 0 451.567 3.531 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](Cc1[nH]cnc1C)CC2 ZINC000014752764 523290791 /nfs/dbraw/zinc/29/07/91/523290791.db2.gz XQBHAPRLKFGUEC-UHFFFAOYSA-N 1 0 475.593 3.707 50 0 JHAARO CC[C@]1(C2CC[NH+](Cc3ccc(NC(C)=O)s3)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O ZINC000012199284 523606399 /nfs/dbraw/zinc/60/63/99/523606399.db2.gz KETIEPYTHLYGJA-AREMUKBSSA-N 1 0 498.649 3.870 50 0 JHAARO CC[C@]1(C2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000012199671 523607502 /nfs/dbraw/zinc/60/75/02/523607502.db2.gz NDABNIWSCCTZTO-RUZDIDTESA-N 1 0 468.623 3.542 50 0 JHAARO CCc1c(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c(=O)cc(C)n1Cc1ccc(OC)cc1 ZINC000020513739 523694075 /nfs/dbraw/zinc/69/40/75/523694075.db2.gz JTINRSQVUFQCFL-XUZZJYLKSA-N 1 0 451.611 3.770 50 0 JHAARO COCCN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3cc4ccccc4[nH]3)CC2)C1=O ZINC000014749658 523801978 /nfs/dbraw/zinc/80/19/78/523801978.db2.gz IFAIFMSTZNLRDB-UHFFFAOYSA-N 1 0 460.578 3.656 50 0 JHAARO CC[C@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121166 523996983 /nfs/dbraw/zinc/99/69/83/523996983.db2.gz NNZYSJQQKUFIAO-IBGZPJMESA-N 1 0 472.655 3.624 50 0 JHAARO COc1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1OC[C@H]1CCCN(C(=O)C2CCCCC2)C1 ZINC000014979224 524023679 /nfs/dbraw/zinc/02/36/79/524023679.db2.gz RHXURPOXGNRTIU-NRFANRHFSA-N 1 0 471.642 3.590 50 0 JHAARO COc1ccc(C[N@H+]2C[C@H](C(=O)N3CCCC3)C[C@H](COc3cccc(F)c3)C2)cc1OC ZINC000014746088 524041341 /nfs/dbraw/zinc/04/13/41/524041341.db2.gz LTYZWXVDVOZFDU-LEWJYISDSA-N 1 0 456.558 3.982 50 0 JHAARO Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(C(F)(F)F)cc2)c1 ZINC000065074750 524188473 /nfs/dbraw/zinc/18/84/73/524188473.db2.gz PXHFSUGIQCPYOZ-UHFFFAOYSA-N 1 0 494.583 3.637 50 0 biogenic JHAARO Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCCCCC3)c2)c1 ZINC000033121050 524194448 /nfs/dbraw/zinc/19/44/48/524194448.db2.gz JYFIHOQWAWGTEW-UHFFFAOYSA-N 1 0 470.639 3.530 50 0 JHAARO Cc1cccc(C[NH+]2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)n1 ZINC000012217921 524388967 /nfs/dbraw/zinc/38/89/67/524388967.db2.gz ZNXMICRVXSYPSD-UHFFFAOYSA-N 1 0 492.693 3.834 50 0 JHAARO C[C@H]1CN(C(=O)CCC(=O)NCCCN2CC[NH+](Cc3ccccc3)CC2)c2cc(Cl)ccc2O1 ZINC000020466039 524465622 /nfs/dbraw/zinc/46/56/22/524465622.db2.gz STFRTILQSUIZEX-NRFANRHFSA-N 1 0 499.055 3.558 50 0 JHAARO COc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)cc2)cc1 ZINC000009378510 524688918 /nfs/dbraw/zinc/68/89/18/524688918.db2.gz OKDAXIQPZIUDEZ-JOCHJYFZSA-N 1 0 469.563 3.656 50 0 JHAARO COc1ccc(OC)c(C[NH+]2CCC([C@@]3(CCCc4ccccc4)NC(=O)NC3=O)CC2)c1 ZINC000012213695 524825455 /nfs/dbraw/zinc/82/54/55/524825455.db2.gz VONBUFUPOYVTLO-AREMUKBSSA-N 1 0 451.567 3.517 50 0 JHAARO Cc1[nH]c(C(=O)N2CCC[C@H](C(=O)N3CC[NH+](C4CCCCC4)CC3)C2)c(C)c1C(=O)OC(C)C ZINC000035482237 525410149 /nfs/dbraw/zinc/41/01/49/525410149.db2.gz ZIQHSLUSTNSHQV-NRFANRHFSA-N 1 0 486.657 3.526 50 0 JHAARO Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)cc2)ccc1F ZINC000012520890 525419778 /nfs/dbraw/zinc/41/97/78/525419778.db2.gz WNVKPOUWLLGNSR-QHCPKHFHSA-N 1 0 455.555 3.968 50 0 JHAARO Cc1ccccc1[S@](=O)Cc1ccc(C(=O)NCCCN2CCC([NH+]3CCCCC3)CC2)o1 ZINC000020514665 525453025 /nfs/dbraw/zinc/45/30/25/525453025.db2.gz UWMXUKIFWBYJDE-XIFFEERXSA-N 1 0 471.667 3.966 50 0 JHAARO CSc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c(NCCCC[NH3+])n1 ZINC000002449098 526215946 /nfs/dbraw/zinc/21/59/46/526215946.db2.gz ZFQKCVDLPWQTQY-UHFFFAOYSA-N 1 0 488.683 3.800 50 0 JHAARO O=C(CCCc1ccccc1)Nc1cccc(N2CCC([NH2+]C[C@@H]3CCS(=O)(=O)C3)CC2)c1 ZINC000012248066 526459180 /nfs/dbraw/zinc/45/91/80/526459180.db2.gz IJHKUXNWRNTETH-QFIPXVFZSA-N 1 0 469.651 3.641 50 0 JHAARO O=C(CCCn1c(=O)c2cccn2c2ccc(F)cc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000020489936 526470033 /nfs/dbraw/zinc/47/00/33/526470033.db2.gz XCLHYBSNKJVPFS-UHFFFAOYSA-N 1 0 460.553 3.954 50 0 JHAARO Cc1noc(C)c1CC(=O)N1CCOc2ccc(C[N@@H+]3CCC[C@H](C(=O)c4cccnc4)C3)cc2C1 ZINC000014952358 526478717 /nfs/dbraw/zinc/47/87/17/526478717.db2.gz CCLYEOYKIBGDOP-QHCPKHFHSA-N 1 0 488.588 3.745 50 0 JHAARO O=C(CCc1nnc(C(=O)Nc2ccccc2)s1)NCC1CC[NH+](Cc2ccccc2F)CC1 ZINC000033061785 526662785 /nfs/dbraw/zinc/66/27/85/526662785.db2.gz FPNJHFZOKQSBOZ-UHFFFAOYSA-N 1 0 481.597 3.891 50 0 JHAARO O=C(c1ccc(N2CCC([NH2+]CCc3cnn(-c4ccccc4)c3)CC2)cc1)N1CCC[C@@H](CO)C1 ZINC000012508630 526698099 /nfs/dbraw/zinc/69/80/99/526698099.db2.gz HUORXBWCEZXSSM-XMMPIXPASA-N 1 0 487.648 3.518 50 0 JHAARO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O ZINC000012327671 527047005 /nfs/dbraw/zinc/04/70/05/527047005.db2.gz MYNGOHSPFLAYLV-QFIPXVFZSA-N 1 0 476.621 3.594 50 0 JHAARO O=C(CSc1nnc(C(=O)Nc2ccc(F)cc2)s1)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000033261369 527081678 /nfs/dbraw/zinc/08/16/78/527081678.db2.gz SHMWMLORQKCZPM-UHFFFAOYSA-N 1 0 485.610 3.586 50 0 JHAARO Cn1nc(-c2ccccc2)c(C[N@H+](C[C@H](O)CN2CCOCC2)CC2CC2)c1Oc1ccccc1F ZINC000036306912 527538793 /nfs/dbraw/zinc/53/87/93/527538793.db2.gz HXUSRGDULAETKW-HSZRJFAPSA-N 1 0 494.611 3.924 50 0 JHAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)C1=Cc2cc(Br)ccc2OC1 ZINC000022938035 527666378 /nfs/dbraw/zinc/66/63/78/527666378.db2.gz UAENVAJSJKYNHO-UHFFFAOYSA-N 1 0 462.432 3.682 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)[C@H]1CCCN(c2nc3cc(Cl)ccc3[nH]2)C1 ZINC000033071549 527667433 /nfs/dbraw/zinc/66/74/33/527667433.db2.gz TVHDTJPSWPYUFG-IBGZPJMESA-N 1 0 499.034 3.900 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)[C@H]1CCCN(c2nc3cc(Cl)ccc3[nH]2)C1 ZINC000033071566 527667473 /nfs/dbraw/zinc/66/74/73/527667473.db2.gz KSRNEUAXTCJCPN-FQEVSTJZSA-N 1 0 481.044 3.761 50 0 JHAARO COCCCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@H]12 ZINC000096457227 536582234 /nfs/dbraw/zinc/58/22/34/536582234.db2.gz SOZJCASWIUHEIB-ISKFKSNPSA-N 1 0 491.554 3.600 50 0 JHAARO COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CC[N@@H+]4CCC[C@H]4C3)n2)cc1 ZINC000000920542 553853542 /nfs/dbraw/zinc/85/35/42/553853542.db2.gz HHTPQGFGDMSKOS-INIZCTEOSA-N 1 0 466.529 3.960 50 0 JHAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1 ZINC000000970049 553887012 /nfs/dbraw/zinc/88/70/12/553887012.db2.gz GJNBAISSZRNGTM-UYAOXDASSA-N 1 0 454.987 3.551 50 0 JHAARO C[NH+]1CCN(c2ccccc2NC(=O)c2cc(I)ccc2Cl)CC1 ZINC000002874475 554397555 /nfs/dbraw/zinc/39/75/55/554397555.db2.gz HPYHPYKCUPMGDN-UHFFFAOYSA-N 1 0 455.727 3.949 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OC)cc2)CC1 ZINC000004123074 554475336 /nfs/dbraw/zinc/47/53/36/554475336.db2.gz RQTDQSUGFQBBIW-UHFFFAOYSA-N 1 0 477.428 3.726 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccccc1F ZINC000004799144 554481105 /nfs/dbraw/zinc/48/11/05/554481105.db2.gz LVBLYCDUJKLATR-DNQXCXABSA-N 1 0 471.573 3.602 50 0 JHAARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(O)c(I)c2)N3)C1 ZINC000008927634 554824991 /nfs/dbraw/zinc/82/49/91/554824991.db2.gz RESSDAKJRJIRIP-OAHLLOKOSA-N 1 0 455.321 3.865 50 0 JHAARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1 ZINC000008997416 554858896 /nfs/dbraw/zinc/85/88/96/554858896.db2.gz QRYVKCPYQGCAIH-UHFFFAOYSA-N 1 0 467.595 3.805 50 0 JHAARO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CC[NH+]1CCN(c2ccccc2F)CC1 ZINC000009020138 554867034 /nfs/dbraw/zinc/86/70/34/554867034.db2.gz NLIQPQTWLWUDCZ-UHFFFAOYSA-N 1 0 468.529 3.643 50 0 JHAARO Cc1ccc(-c2cn3nc(N4CCC[C@@H](C(=O)NCCC[NH+]5CCCCC5)C4)sc3n2)cc1 ZINC000009117528 554907032 /nfs/dbraw/zinc/90/70/32/554907032.db2.gz IZDNBIXSXHGFLV-OAQYLSRUSA-N 1 0 466.655 3.975 50 0 JHAARO Cc1c2c(nn1-c1ccc(Cl)cc1)c(N1CCC[C@@H](C(=O)NCCC[NH+]3CCCC3)C1)nnc2C ZINC000009224363 554996117 /nfs/dbraw/zinc/99/61/17/554996117.db2.gz GXRSMLZOTIWRCD-HXUWFJFHSA-N 1 0 496.059 3.904 50 0 JHAARO CCCC[N@H+](CCCNC(=O)[C@H]1CCCN(c2ncnc3onc(C)c32)C1)Cc1ccccc1 ZINC000009267788 555043091 /nfs/dbraw/zinc/04/30/91/555043091.db2.gz SZQAZAPYGGTPKX-QFIPXVFZSA-N 1 0 464.614 3.951 50 0 JHAARO COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009268668 555044009 /nfs/dbraw/zinc/04/40/09/555044009.db2.gz IGGXYMMZTBAUSP-UHFFFAOYSA-N 1 0 455.580 3.910 50 0 JHAARO Cc1cccc2sc(N(CCC[NH+](C)C)C(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)nc21 ZINC000009505510 555290028 /nfs/dbraw/zinc/29/00/28/555290028.db2.gz MAQBCHPLYWPAKU-QGZVFWFLSA-N 1 0 492.692 3.804 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]12 ZINC000009559212 555353289 /nfs/dbraw/zinc/35/32/89/555353289.db2.gz LMMSLPMBSICFIO-UIOOFZCWSA-N 1 0 479.621 3.779 50 0 JHAARO CC[NH+]1CCN(c2nc3c(cnn3-c3ccccc3)c(Nc3cc(OC)ccc3OC)n2)CC1 ZINC000009573602 555370372 /nfs/dbraw/zinc/37/03/72/555370372.db2.gz KYCJEDTXSRKMMQ-UHFFFAOYSA-N 1 0 459.554 3.718 50 0 JHAARO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)C[NH2+]C[C@@H]3CCCO3)cc21 ZINC000009601955 555427491 /nfs/dbraw/zinc/42/74/91/555427491.db2.gz WIOXTSFLNUUGEO-GGAORHGYSA-N 1 0 466.578 3.932 50 0 JHAARO Cc1cc2sc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c(C)c1 ZINC000009604124 555430574 /nfs/dbraw/zinc/43/05/74/555430574.db2.gz XXFFGQAWJKEEKY-UHFFFAOYSA-N 1 0 486.663 3.906 50 0 JHAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009789660 555508394 /nfs/dbraw/zinc/50/83/94/555508394.db2.gz QFJZZQOFZNOSTF-DEOSSOPVSA-N 1 0 481.618 3.787 50 0 JHAARO CC[NH+](CC)CCCNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000009851010 555553770 /nfs/dbraw/zinc/55/37/70/555553770.db2.gz SWKGVPBHAMOYDK-UHFFFAOYSA-N 1 0 464.654 3.549 50 0 JHAARO CC[C@H](C)[N@H+](CCCNC(=O)Cn1nc(Cc2cccnc2)c2ccccc2c1=O)Cc1ccco1 ZINC000009857740 555558951 /nfs/dbraw/zinc/55/89/51/555558951.db2.gz WBKIROJFBVUOMA-NRFANRHFSA-N 1 0 487.604 3.782 50 0 JHAARO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=S)NC(=O)c2cccc(Cl)c2)c1 ZINC000009971593 555569634 /nfs/dbraw/zinc/56/96/34/555569634.db2.gz ZKYAAIWKIZPPIL-UHFFFAOYSA-N 1 0 475.014 3.785 50 0 JHAARO CCOC(=O)C1=C(c2ccccc2)NC(=[NH2+])N[C@@H]1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1 ZINC000013688081 555581044 /nfs/dbraw/zinc/58/10/44/555581044.db2.gz OMGCEXFUZSETOU-RUZDIDTESA-N 1 0 485.540 3.986 50 0 JHAARO C[N@H+](CCCNC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Cc1ccccc1 ZINC000009982838 555582143 /nfs/dbraw/zinc/58/21/43/555582143.db2.gz LQKYWVCLQVLZMS-UHFFFAOYSA-N 1 0 464.566 3.902 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)[NH+](C)C)cc1 ZINC000009996080 555589530 /nfs/dbraw/zinc/58/95/30/555589530.db2.gz INNHZIRSUUSWII-XMMPIXPASA-N 1 0 487.556 3.533 50 0 JHAARO CC[NH+](CC)CCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2ccc(OC)cc2s1 ZINC000010066425 555614107 /nfs/dbraw/zinc/61/41/07/555614107.db2.gz BZKKOOLSKPKIEC-UHFFFAOYSA-N 1 0 480.590 3.947 50 0 JHAARO CCC[NH+]1CCN(C(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)CC1 ZINC000020104406 555636727 /nfs/dbraw/zinc/63/67/27/555636727.db2.gz KLOOVIVKNGSCHN-RSXGOPAZSA-N 1 0 465.594 3.742 50 0 JHAARO Cn1nnnc1SCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000013945474 555657582 /nfs/dbraw/zinc/65/75/82/555657582.db2.gz KZOUZNYFNWKQQI-UHFFFAOYSA-N 1 0 452.353 3.573 50 0 JHAARO COc1ccc(OC)c(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)c1 ZINC000020152547 555670196 /nfs/dbraw/zinc/67/01/96/555670196.db2.gz RFSLFXTYEZZUIR-XMERXJNXSA-N 1 0 479.621 3.885 50 0 JHAARO CCOC(=O)c1sc(NC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc1C ZINC000020168245 555678947 /nfs/dbraw/zinc/67/89/47/555678947.db2.gz BOZAAKCMGNIAOS-UHFFFAOYSA-N 1 0 478.618 3.974 50 0 JHAARO COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)[NH+]1CCCC1 ZINC000014247145 555750840 /nfs/dbraw/zinc/75/08/40/555750840.db2.gz QOEIUOLAEVDDJX-GBXCKJPGSA-N 1 0 485.650 3.825 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1Cc1ccc(CNC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn32)o1 ZINC000020530502 555797454 /nfs/dbraw/zinc/79/74/54/555797454.db2.gz PUEKXZTXIJQGCV-NRFANRHFSA-N 1 0 493.656 3.967 50 0 JHAARO CC[N@H+](CCCNC(=O)[C@H]1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1)Cc1ccccc1 ZINC000020530650 555798116 /nfs/dbraw/zinc/79/81/16/555798116.db2.gz DRHQBNPHHODYTK-QHCPKHFHSA-N 1 0 477.609 3.990 50 0 JHAARO COc1cccc(-c2ccnc(-n3ncc(C(=O)N4CC[NH+](C5CCCC5)CC4)c3C3CC3)n2)c1 ZINC000011782677 555813377 /nfs/dbraw/zinc/81/33/77/555813377.db2.gz WMRCNXNOLZWGNH-UHFFFAOYSA-N 1 0 472.593 3.916 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1Cc1nc2cc(OC)c(OC)cc2c(N2CCC(C(=O)OC)CC2)n1 ZINC000011784021 555815512 /nfs/dbraw/zinc/81/55/12/555815512.db2.gz DUOPHYOVOCVOKA-SFHVURJKSA-N 1 0 456.587 3.801 50 0 JHAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc32)CC1 ZINC000020564266 555817379 /nfs/dbraw/zinc/81/73/79/555817379.db2.gz QLQNSKUFVJHBOU-UHFFFAOYSA-N 1 0 477.657 3.805 50 0 JHAARO Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCC(C(=O)NCC[NH+]3CCCCCC3)CC1)nnc2C ZINC000020564342 555817439 /nfs/dbraw/zinc/81/74/39/555817439.db2.gz RPCZMRPZEBQOQG-UHFFFAOYSA-N 1 0 489.668 3.949 50 0 JHAARO O=C1Nc2ccccc2[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 ZINC000020572236 555823626 /nfs/dbraw/zinc/82/36/26/555823626.db2.gz XHRDLHFNGOLTQE-QUIZSENMSA-N 1 0 496.954 3.989 50 0 JHAARO COc1ccccc1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccncc2)C1 ZINC000014535295 555824333 /nfs/dbraw/zinc/82/43/33/555824333.db2.gz RKLHKCQWRYVXFN-FCHUYYIVSA-N 1 0 476.552 3.623 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1cn(C)c3ccccc13)CC2 ZINC000014535968 555825056 /nfs/dbraw/zinc/82/50/56/555825056.db2.gz AMBTZPBXVDAJSO-UHFFFAOYSA-N 1 0 490.604 3.632 50 0 JHAARO Cc1cc(C(=O)N2CCc3c(cc(-c4ccncc4)c(=O)n3CC[NH+]3CCCCC3)C2)c(C)o1 ZINC000014537911 555827288 /nfs/dbraw/zinc/82/72/88/555827288.db2.gz PUTLMKNQPIIMHZ-UHFFFAOYSA-N 1 0 460.578 3.805 50 0 JHAARO CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1ccc3c(c1)OCCO3)CC2 ZINC000014539294 555828948 /nfs/dbraw/zinc/82/89/48/555828948.db2.gz QHJDDPVOJLFXEF-UHFFFAOYSA-N 1 0 492.620 3.740 50 0 JHAARO Cc1ccccc1[C@@]1(CC(=O)N(C)CC[C@H](C)[NH+]2CCCC2)CC(=O)N(Cc2ccccc2)C1=O ZINC000011815259 555830216 /nfs/dbraw/zinc/83/02/16/555830216.db2.gz BADYAYTYDMECOY-MUAVYFROSA-N 1 0 475.633 3.915 50 0 JHAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3ccc(O)cc3)CC2)N1Cc1ccccc1 ZINC000014540481 555830653 /nfs/dbraw/zinc/83/06/53/555830653.db2.gz RKSMGWHHQZONQF-UHFFFAOYSA-N 1 0 456.546 3.786 50 0 JHAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](C[C@H](C)Cc1ccc3c(c1)OCO3)CC2 ZINC000014540836 555831019 /nfs/dbraw/zinc/83/10/19/555831019.db2.gz HNDBRECFVGGGDG-HXUWFJFHSA-N 1 0 489.616 3.880 50 0 JHAARO COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CC[NH+](Cc1cccc(O)c1)CC2 ZINC000011840889 555833543 /nfs/dbraw/zinc/83/35/43/555833543.db2.gz VHXFAWIBBBIXPQ-RPBOFIJWSA-N 1 0 452.595 3.785 50 0 JHAARO COc1cccc(-n2cc(CN3C(=O)CC[C@H]3CC[NH2+]Cc3cc4c(cc3Cl)OCO4)cn2)c1 ZINC000011871668 555847056 /nfs/dbraw/zinc/84/70/56/555847056.db2.gz PXHNWJHNTCRRGA-IBGZPJMESA-N 1 0 482.968 3.934 50 0 JHAARO Cc1ccc(-c2ccnc(-n3ncc(C(=O)N4CCC([N@H+]5C[C@@H](C)O[C@@H](C)C5)CC4)c3C3CC3)n2)o1 ZINC000015009130 555853390 /nfs/dbraw/zinc/85/33/90/555853390.db2.gz MUIGYCQOUOPPOM-KDURUIRLSA-N 1 0 490.608 3.822 50 0 JHAARO CCc1ccc(C[NH+]2CCC([C@]3(Cc4cccc(OC)c4)NC(=O)N(CCOC)C3=O)CC2)cc1 ZINC000011909652 555856780 /nfs/dbraw/zinc/85/67/80/555856780.db2.gz WNKKNFPXJILISO-NDEPHWFRSA-N 1 0 479.621 3.649 50 0 JHAARO CCOc1ccc(-c2csc(Cn3c(CN4CC[NH+](C)CC4)nc4ccccc4c3=O)n2)cc1 ZINC000022030300 555864452 /nfs/dbraw/zinc/86/44/52/555864452.db2.gz BJZYXACHNCPIJY-UHFFFAOYSA-N 1 0 475.618 3.714 50 0 JHAARO CC(=O)Nc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCc3nc4ccccc4n3C)CC2)s1 ZINC000011974183 555875196 /nfs/dbraw/zinc/87/51/96/555875196.db2.gz DHCMSFZFYYMPRV-LJQANCHMSA-N 1 0 465.623 3.554 50 0 JHAARO CCCn1cc(C[NH+]2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)c(C)n1 ZINC000012026336 555885957 /nfs/dbraw/zinc/88/59/57/555885957.db2.gz JAKKQGDBFVISQG-XMMPIXPASA-N 1 0 450.587 3.961 50 0 JHAARO CC[NH+](CC)CCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2cc3c(cc2s1)OCO3 ZINC000012140879 555920120 /nfs/dbraw/zinc/92/01/20/555920120.db2.gz SJYCKRSRSXDAJT-UHFFFAOYSA-N 1 0 494.573 3.667 50 0 JHAARO COCc1c(C(=O)N2CCC([NH+]3CCCCC3)CC2)cnn1-c1nccc(-c2ccccc2OC)n1 ZINC000012149754 555921832 /nfs/dbraw/zinc/92/18/32/555921832.db2.gz MIRUQPSHTDZPKX-UHFFFAOYSA-N 1 0 490.608 3.575 50 0 JHAARO COc1cc(OC)c(OC)cc1C[NH+]1CCC2(C[C@@H]2C(=O)N2CCN(Cc3ccccc3)CC2)CC1 ZINC000012157993 555929287 /nfs/dbraw/zinc/92/92/87/555929287.db2.gz BOWPTJDOBLRRSE-XMMPIXPASA-N 1 0 493.648 3.659 50 0 JHAARO C[C@H]1CSc2ccc(S(=O)(=O)N3CCC([N@H+](C)C4CCCCC4)CC3)cc2NC1=O ZINC000015731175 555974021 /nfs/dbraw/zinc/97/40/21/555974021.db2.gz FVZUWAVJOJKEDS-INIZCTEOSA-N 1 0 451.658 3.785 50 0 JHAARO CN(C)S(=O)(=O)c1ccc2[nH]c(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)nc2c1 ZINC000022923046 555976241 /nfs/dbraw/zinc/97/62/41/555976241.db2.gz SMGOYWUUIPPLHI-UHFFFAOYSA-N 1 0 489.645 3.720 50 0 JHAARO CCOC(=O)c1ccc(NC(=S)N(CCCN2CC[NH+](CC)CC2)Cc2ccco2)cc1 ZINC000022931992 555984851 /nfs/dbraw/zinc/98/48/51/555984851.db2.gz SAXVIASCAYTMHQ-UHFFFAOYSA-N 1 0 458.628 3.683 50 0 JHAARO CCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 ZINC000022936212 555988666 /nfs/dbraw/zinc/98/86/66/555988666.db2.gz JEKRXQCUYIALBL-UHFFFAOYSA-N 1 0 455.990 3.865 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C[C@H](O)CN2CC[NH+](Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 ZINC000023118692 556012188 /nfs/dbraw/zinc/01/21/88/556012188.db2.gz KZMUDZGMJINIDQ-AREMUKBSSA-N 1 0 497.636 3.508 50 0 JHAARO CCOC(=O)N1CCN(C(=O)C2CC[NH+](Cc3ccc(OCc4ccccc4)c(OC)c3)CC2)CC1 ZINC000015856052 556024206 /nfs/dbraw/zinc/02/42/06/556024206.db2.gz VJMZFQXAGZBCJL-UHFFFAOYSA-N 1 0 495.620 3.787 50 0 JHAARO COc1ccc(C[NH+]2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)c(OC)c1 ZINC000015856119 556024263 /nfs/dbraw/zinc/02/42/63/556024263.db2.gz YFOAWAGVPVBZCX-UHFFFAOYSA-N 1 0 451.611 3.881 50 0 JHAARO O=C(C1CC[NH+](Cc2ccccc2Cl)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000015856103 556024306 /nfs/dbraw/zinc/02/43/06/556024306.db2.gz CASQADFVSCBDQM-UHFFFAOYSA-N 1 0 455.986 3.625 50 0 JHAARO COc1ccc(C[N@@H+]2CCCN(C(=O)c3cc(OC)c(Br)c(OC)c3)CC2)cc1 ZINC000023245576 556033695 /nfs/dbraw/zinc/03/36/95/556033695.db2.gz RTWNDWKHSLRGON-UHFFFAOYSA-N 1 0 463.372 3.823 50 0 JHAARO Cc1cccc(C[NH+]2CCN(CN3C(=O)N[C@@](Cc4ccccc4)(c4ccccc4)C3=O)CC2)c1 ZINC000023257463 556035930 /nfs/dbraw/zinc/03/59/30/556035930.db2.gz QHIWCRYRNWUWBB-LJAQVGFWSA-N 1 0 468.601 3.760 50 0 JHAARO COc1ccccc1[C@H](CNC(=O)c1ccccc1I)[NH+]1CCCC1 ZINC000023692021 556083612 /nfs/dbraw/zinc/08/36/12/556083612.db2.gz AYKJSVJHDAJQOR-SFHVURJKSA-N 1 0 450.320 3.867 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015967655 556093794 /nfs/dbraw/zinc/09/37/94/556093794.db2.gz GJHUCIUAAVMMTF-SODQHWRNSA-N 1 0 479.580 3.509 50 0 biogenic JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[NH2+][C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000015971756 556097033 /nfs/dbraw/zinc/09/70/33/556097033.db2.gz PJTALRNXCZCXBX-ZASNTINBSA-N 1 0 490.563 3.952 50 0 JHAARO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000016010013 556108967 /nfs/dbraw/zinc/10/89/67/556108967.db2.gz PEGRHPCEDBXBQM-NLJXWPIHSA-N 1 0 451.526 3.685 50 0 JHAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000016010210 556109730 /nfs/dbraw/zinc/10/97/30/556109730.db2.gz BEAPPCWMYFRTLF-RJESQKRESA-N 1 0 471.944 3.816 50 0 JHAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@@H]21 ZINC000016020881 556113295 /nfs/dbraw/zinc/11/32/95/556113295.db2.gz RWLMVTDXBKNRST-YDLHNXBPSA-N 1 0 476.042 3.845 50 0 JHAARO Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)[NH+](C)C)CC2)c1C ZINC000024209807 556126958 /nfs/dbraw/zinc/12/69/58/556126958.db2.gz WHQJPSWSHOGPEZ-NRFANRHFSA-N 1 0 477.696 3.802 50 0 JHAARO Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccs3)[NH+](C)C)CC2)c1C ZINC000024209814 556127019 /nfs/dbraw/zinc/12/70/19/556127019.db2.gz WHQJPSWSHOGPEZ-OAQYLSRUSA-N 1 0 477.696 3.802 50 0 JHAARO CC(C)[C@H]([NH2+]CC(=O)Nc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)OCCCO2 ZINC000012916862 556136127 /nfs/dbraw/zinc/13/61/27/556136127.db2.gz LOWYQTOWYAWZRX-SANMLTNESA-N 1 0 453.583 3.606 50 0 JHAARO COc1ccc([C@@H](CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2OC)[NH+]2CCCCC2)cc1 ZINC000012974405 556166134 /nfs/dbraw/zinc/16/61/34/556166134.db2.gz JHURBKLUGOTZCY-DNQXCXABSA-N 1 0 499.677 3.899 50 0 JHAARO COc1ccc2cc(CN(C)C(=O)C[NH+]3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2c1 ZINC000012985677 556179231 /nfs/dbraw/zinc/17/92/31/556179231.db2.gz AVULWKSZMXXGHH-UHFFFAOYSA-N 1 0 489.572 3.886 50 0 JHAARO Cc1cc(O)c([C@H](c2ccccc2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1cccnc1 ZINC000016993856 556198326 /nfs/dbraw/zinc/19/83/26/556198326.db2.gz LIMIFQPSCGPPQK-MHZLTWQESA-N 1 0 467.573 3.612 50 0 JHAARO Cc1sc2nc(CN3CC[NH+](C[C@H](O)CO[C@@H](C)c4ccc(Cl)cc4)CC3)[nH]c(=O)c2c1C ZINC000025229400 556205900 /nfs/dbraw/zinc/20/59/00/556205900.db2.gz HPUSREDQHCVTOK-JXFKEZNVSA-N 1 0 491.057 3.511 50 0 JHAARO COc1ccc([C@H](CNC(=O)CSc2nnnn2C2CCCCC2)[NH+]2CCCCC2)cc1 ZINC000013021897 556211851 /nfs/dbraw/zinc/21/18/51/556211851.db2.gz SZKJLBNEEFYYCL-NRFANRHFSA-N 1 0 458.632 3.622 50 0 JHAARO CCOC(=O)C1=C(C[N@H+](Cc2ccc3c(c2)OCO3)C2CCCC2)NC(=O)N[C@H]1c1ccco1 ZINC000027574799 556299496 /nfs/dbraw/zinc/29/94/96/556299496.db2.gz JDOFRSBBXPCSLB-QHCPKHFHSA-N 1 0 467.522 3.624 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3cccc(C)c3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 ZINC000028631981 556338193 /nfs/dbraw/zinc/33/81/93/556338193.db2.gz IRZQEQYSNNHSTN-SANMLTNESA-N 1 0 476.621 3.716 50 0 JHAARO CCCC[NH+]1CCN(C(=O)COc2ccc(-c3nc(-c4ccc(OC)cc4)no3)cc2)CC1 ZINC000032579148 556446447 /nfs/dbraw/zinc/44/64/47/556446447.db2.gz ZJTJDRWRLIQCKY-UHFFFAOYSA-N 1 0 450.539 3.735 50 0 JHAARO COc1cccc(C[NH2+][C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3ccccc3)C2)c1OC ZINC000032580979 556447103 /nfs/dbraw/zinc/44/71/03/556447103.db2.gz LHVOUMSNDCFVSH-AHWVRZQESA-N 1 0 491.607 3.935 50 0 JHAARO O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000032819558 556503764 /nfs/dbraw/zinc/50/37/64/556503764.db2.gz MLLXLMBWFHYTMP-ZHACJKMWSA-N 1 0 461.635 3.854 50 0 JHAARO Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NCCC[N@@H+]4C[C@@H](C)O[C@@H](C)C4)cc3)ccc12 ZINC000032899222 556526743 /nfs/dbraw/zinc/52/67/43/556526743.db2.gz JTOAGNPNMJDDGO-BGYRXZFFSA-N 1 0 464.562 3.910 50 0 JHAARO Cc1ccc2c(c1)-c1onc(C(=O)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)c1CO2 ZINC000032920440 556540992 /nfs/dbraw/zinc/54/09/92/556540992.db2.gz XHNFWNWZSAACHJ-UHFFFAOYSA-N 1 0 450.514 3.624 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)CCc2cn(-c3ccccc3)nc2-c2ccc(C)cc2)CC1 ZINC000032974938 569605815 /nfs/dbraw/zinc/60/58/15/569605815.db2.gz QVNSIQYDRLCQHX-UHFFFAOYSA-N 1 0 459.638 3.924 50 0 JHAARO O=C(CSCc1nnc(C(=O)Nc2ccccc2)s1)N1CC[NH+](C2CCCCC2)CC1 ZINC000032987205 569609330 /nfs/dbraw/zinc/60/93/30/569609330.db2.gz GOHCQXYJCRMPGI-UHFFFAOYSA-N 1 0 459.641 3.501 50 0 JHAARO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1ccc(C)c2C ZINC000061943450 569609346 /nfs/dbraw/zinc/60/93/46/569609346.db2.gz YWKFYZTUKJPRKV-PNOLHXSVSA-N 1 0 479.964 3.705 50 0 JHAARO C[C@@H](CCNC(=O)COCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)[NH+]1CCCCCC1 ZINC000032987569 569609527 /nfs/dbraw/zinc/60/95/27/569609527.db2.gz SWVNELSPMUXFID-INIZCTEOSA-N 1 0 480.034 3.731 50 0 JHAARO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000062728416 569614594 /nfs/dbraw/zinc/61/45/94/569614594.db2.gz NRHXXCYDOLTGOA-UHFFFAOYSA-N 1 0 489.620 3.592 50 0 JHAARO Cc1ccc(Cn2c3ccccc3nc(SCC(=O)NCC[N@H+]3CCCC[C@H]3C)c2=O)cc1 ZINC000033006835 569614866 /nfs/dbraw/zinc/61/48/66/569614866.db2.gz CUYYCXNCEHXSGS-HXUWFJFHSA-N 1 0 464.635 3.836 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1cc(=O)n2c3ccccc3nc2s1 ZINC000033008847 569615942 /nfs/dbraw/zinc/61/59/42/569615942.db2.gz GXJOUMNAIYYEOJ-UHFFFAOYSA-N 1 0 482.009 3.505 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)c3ccc(C)c(-n4nnc5cccnc54)c3)CC2)c1 ZINC000064925670 569646577 /nfs/dbraw/zinc/64/65/77/569646577.db2.gz ILQUQSWTKGJERD-UHFFFAOYSA-N 1 0 483.620 3.683 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(F)c(Cl)c2)c(C)c1 ZINC000065074652 569657365 /nfs/dbraw/zinc/65/73/65/569657365.db2.gz DQUVCMJTZUTTQP-UHFFFAOYSA-N 1 0 493.048 3.719 50 0 biogenic JHAARO Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)NCC[NH+]4CCCCC4)CC3)n2)cc1 ZINC000065130888 569667463 /nfs/dbraw/zinc/66/74/63/569667463.db2.gz FFWLXGLXGTZHMA-UHFFFAOYSA-N 1 0 474.609 3.926 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1COC2(CCCCC2)N1C(=O)c1ccccc1 ZINC000034920700 569672241 /nfs/dbraw/zinc/67/22/41/569672241.db2.gz FMKBQWCNXZJJBO-RUZDIDTESA-N 1 0 461.606 3.969 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCC[N@@H+]4CCCC[C@H]4C)CC3)[nH]c2c1 ZINC000035343054 569681395 /nfs/dbraw/zinc/68/13/95/569681395.db2.gz USLQPSIGYYSCTM-MOPGFXCFSA-N 1 0 454.615 3.655 50 0 JHAARO COc1cc(NC(=O)N2CCC(CC(=O)NCCC[N@@H+]3CCCC[C@@H]3C)CC2)cc(OC)c1OC ZINC000035399182 569689630 /nfs/dbraw/zinc/68/96/30/569689630.db2.gz URTDKCPUVOKOFG-IBGZPJMESA-N 1 0 490.645 3.727 50 0 JHAARO O=C(CC1CCN(C(=O)NC2CCCCC2)CC1)NCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000035399197 569689682 /nfs/dbraw/zinc/68/96/82/569689682.db2.gz CASBZFYZBHXQAN-UHFFFAOYSA-N 1 0 475.722 3.587 50 0 JHAARO CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CC[NH+](C)CC2)cn1 ZINC000071961916 569699420 /nfs/dbraw/zinc/69/94/20/569699420.db2.gz WRTSWYWIRUTQSY-HXUWFJFHSA-N 1 0 464.397 3.533 50 0 JHAARO CN(C)S(=O)(=O)c1ccc2c(cc(C(=O)NCCC[NH+]3CCCCC3)n2Cc2ccccc2)c1 ZINC000035561394 569704447 /nfs/dbraw/zinc/70/44/47/569704447.db2.gz QRKVICZKHWQZTK-UHFFFAOYSA-N 1 0 482.650 3.546 50 0 JHAARO CCOC(=O)[C@@H](C)N(CC[NH+]1CCCCC1)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844820 569715454 /nfs/dbraw/zinc/71/54/54/569715454.db2.gz XNDICDBNCYMFHA-XMMPIXPASA-N 1 0 483.653 3.899 50 0 JHAARO COc1ccc(-c2nc(NCC[NH+]3CCCCC3)nc3nn(-c4ccc(OC)cc4)c(N)c32)cc1 ZINC000035929234 569731413 /nfs/dbraw/zinc/73/14/13/569731413.db2.gz LXMYTXOPSSPMEZ-UHFFFAOYSA-N 1 0 473.581 3.980 50 0 JHAARO COc1cccc(OC)c1C(=O)Nc1cccc(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1 ZINC000096116519 569735417 /nfs/dbraw/zinc/73/54/17/569735417.db2.gz XKYVEHVTQFLYSE-PZJWPPBQSA-N 1 0 451.567 3.950 50 0 biogenic JHAARO COc1ccc(C(=O)Nc2cccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c2)cc1OC ZINC000096116498 569735443 /nfs/dbraw/zinc/73/54/43/569735443.db2.gz PVXLFPLLLHIIII-RBBKRZOGSA-N 1 0 451.567 3.950 50 0 biogenic JHAARO COc1ccc(-c2cn(-c3ccc(C)cc3)c(NC(=O)CN(CC[NH+](C)C)C(=O)C(C)C)n2)cc1 ZINC000036051174 569756342 /nfs/dbraw/zinc/75/63/42/569756342.db2.gz HJXOVIROBDWDCO-UHFFFAOYSA-N 1 0 477.609 3.841 50 0 JHAARO Cc1cc(Oc2cnn(C)c(=O)c2Nc2ccc(C(=O)NCC[NH+](C)C)cc2)ccc1Cl ZINC000036073252 569756688 /nfs/dbraw/zinc/75/66/88/569756688.db2.gz GLWKRNKLNZFXFJ-UHFFFAOYSA-N 1 0 455.946 3.569 50 0 JHAARO CN1CCN(c2onc(-c3ccc(F)cc3)c2CN(CC[NH+](C)C)C(=O)c2cccc(F)c2)CC1 ZINC000036312217 569760169 /nfs/dbraw/zinc/76/01/69/569760169.db2.gz IIKQLYIWAHYRER-UHFFFAOYSA-N 1 0 483.563 3.576 50 0 JHAARO O=C1C[C@@H](N2CCN(Cc3ccc(Cl)s3)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000101076742 569781682 /nfs/dbraw/zinc/78/16/82/569781682.db2.gz ZNJKQXCLBZTHOY-MRXNPFEDSA-N 1 0 468.804 3.614 50 0 JHAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCSC)[NH2+][C@]23C(=O)Nc2c3cccc2Cl)c1 ZINC000036579859 569776821 /nfs/dbraw/zinc/77/68/21/569776821.db2.gz BZOVMZCCFAAVFI-LTJFPGKXSA-N 1 0 475.998 3.875 50 0 JHAARO COc1ccccc1-c1nc(N2CC[NH+](C(C)C)CC2)nc2nn(-c3cccc(F)c3)c(N)c21 ZINC000037360083 569783924 /nfs/dbraw/zinc/78/39/24/569783924.db2.gz YZYOJDMARFLWOA-UHFFFAOYSA-N 1 0 461.545 3.743 50 0 JHAARO COc1ccc(-n2nc3nc(NCC[NH+]4CCCC4)nc(-c4cccc(OC)c4)c3c2N)cc1 ZINC000037375880 569784272 /nfs/dbraw/zinc/78/42/72/569784272.db2.gz ZLUMKYUPVRIXFI-UHFFFAOYSA-N 1 0 459.554 3.590 50 0 JHAARO O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c([O-])c1C[N@@H+]1CCc2ccccc2C1 ZINC000101372641 569794781 /nfs/dbraw/zinc/79/47/81/569794781.db2.gz FCSUDBIIQDOZKN-UHFFFAOYSA-N 1 0 465.981 3.879 50 0 JHAARO C[NH+]1CCC2(CC1)Nc1ccc(Br)cc1-c1nc(=O)c(-c3ccc(F)cc3)nn12 ZINC000101892760 569807440 /nfs/dbraw/zinc/80/74/40/569807440.db2.gz CWBRLBQPPVBTNF-UHFFFAOYSA-N 1 0 456.319 3.678 50 0 JHAARO C[N@@H+]1CCC[C@H](CNC(=O)c2cc(NC[C@@H]3CC=CCC3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000039344536 569809401 /nfs/dbraw/zinc/80/94/01/569809401.db2.gz FKMZUGRADZPTIS-WOJBJXKFSA-N 1 0 476.687 3.603 50 0 JHAARO CCN(CC)C(=O)[C@H]1CCC[N@@H+]([C@@H]2CCC(=O)N(Cc3cc4c(cc3Cl)OCO4)CC2)C1 ZINC000039413188 569809773 /nfs/dbraw/zinc/80/97/73/569809773.db2.gz VQGJWSVKQKWFJU-PKOBYXMFSA-N 1 0 464.006 3.530 50 0 JHAARO COc1ccc2c(c1)O[C@@H](C)C[N@@H+](CCC(=O)N1CCCN(Cc3ccccc3F)CC1)C2 ZINC000039500000 569810047 /nfs/dbraw/zinc/81/00/47/569810047.db2.gz TURWTNFFOPIXEX-FQEVSTJZSA-N 1 0 455.574 3.542 50 0 JHAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CC[NH+](C)CC3)N2[C@@H]1c1ccccc1F ZINC000102742163 569819292 /nfs/dbraw/zinc/81/92/92/569819292.db2.gz SWZHHJCYNGYGIH-HSZRJFAPSA-N 1 0 486.613 3.906 50 0 JHAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC[NH+](C)CC3)N2[C@H]1c1ccc(Cl)cc1 ZINC000102941090 569829602 /nfs/dbraw/zinc/82/96/02/569829602.db2.gz VLUAXYPFLAUCGL-NRFANRHFSA-N 1 0 475.014 3.688 50 0 JHAARO O=C1[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1Cc1ccccc1 ZINC000103016849 569831875 /nfs/dbraw/zinc/83/18/75/569831875.db2.gz JXYUNDORNGMXEL-HNRABGRISA-N 1 0 477.564 3.708 50 0 JHAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CC[C@H]([NH+](C)C)C3)N2[C@@H]1c1cccc(Cl)c1 ZINC000103297386 569834474 /nfs/dbraw/zinc/83/44/74/569834474.db2.gz MKESXKHIETUVRW-LAUBAEHRSA-N 1 0 475.014 3.641 50 0 JHAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+](C)C)N2[C@@H]1c1ccccc1Cl ZINC000103395126 569834849 /nfs/dbraw/zinc/83/48/49/569834849.db2.gz LFVRANWWTCMGIX-HXUWFJFHSA-N 1 0 463.003 3.546 50 0 JHAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000107174774 569856320 /nfs/dbraw/zinc/85/63/20/569856320.db2.gz WTKCPNVPSAMAJS-GKAYAJSDSA-N 1 0 456.329 3.733 50 0 JHAARO Cc1oc(-c2ccc(Cl)cc2)nc1C[S@](=O)CC(=O)NCCC[N@H+]1CCC[C@@H](C)C1 ZINC000169355607 569868198 /nfs/dbraw/zinc/86/81/98/569868198.db2.gz RVSQVUFQMOPNNC-JTBPQFFMSA-N 1 0 452.020 3.790 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@@H](O)COC(C)C ZINC000169680128 569870194 /nfs/dbraw/zinc/87/01/94/569870194.db2.gz SOIGPWWEAMUFPE-FYYLOGMGSA-N 1 0 474.667 3.978 50 0 JHAARO Cc1cccc(C(=O)N2CCN([C@@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)c1 ZINC000230105759 570044875 /nfs/dbraw/zinc/04/48/75/570044875.db2.gz VGSLTLKICPXZFV-ZEQKJWHPSA-N 1 0 468.686 3.692 50 0 JHAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000245228494 570055529 /nfs/dbraw/zinc/05/55/29/570055529.db2.gz BBZGGKSPVNRSOC-HBMCJLEFSA-N 1 0 467.662 3.538 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCN1C(=O)c2ccc(-c3ccco3)n2C[C@]1(C)C(=O)NC1CCCC1 ZINC000245228600 570055677 /nfs/dbraw/zinc/05/56/77/570055677.db2.gz WAHZMLAZTCIQKN-AFMDSPMNSA-N 1 0 452.599 3.896 50 0 JHAARO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]2CCCN21 ZINC000245245698 570059019 /nfs/dbraw/zinc/05/90/19/570059019.db2.gz GEEXJIYBFWBDSH-YDSTWLSQSA-N 1 0 456.329 3.733 50 0 JHAARO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1ccccc1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 ZINC000245246815 570059110 /nfs/dbraw/zinc/05/91/10/570059110.db2.gz OVVDUZGLCBHRFU-BOCITWAFSA-N 1 0 491.469 3.873 50 0 JHAARO O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 ZINC000245247249 570059403 /nfs/dbraw/zinc/05/94/03/570059403.db2.gz SQQSONVXBXENPA-AVJFOWIRSA-N 1 0 457.917 3.508 50 0 JHAARO Cc1cccc(O[C@@H](C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)C(=O)NCC2CC2)c1 ZINC000245279118 570061240 /nfs/dbraw/zinc/06/12/40/570061240.db2.gz DDDBOCODFKCZRH-BVAGGSTKSA-N 1 0 466.578 3.679 50 0 JHAARO COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1 ZINC000245311055 570063350 /nfs/dbraw/zinc/06/33/50/570063350.db2.gz LYIVDCCDLKARIB-VPBXCIAMSA-N 1 0 471.557 3.977 50 0 JHAARO CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)[NH2+][C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248268000 570077300 /nfs/dbraw/zinc/07/73/00/570077300.db2.gz YQDIDOVHOJBEOF-GQNXPXPTSA-N 1 0 476.964 3.583 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248343148 570078214 /nfs/dbraw/zinc/07/82/14/570078214.db2.gz ZVENPOCPTBEMON-XMODTWTHSA-N 1 0 469.463 3.753 50 0 JHAARO CC(C)C[N@@H+]1CC[C@@H](CN(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3cccs3)C2=O)C1 ZINC000299762144 570174631 /nfs/dbraw/zinc/17/46/31/570174631.db2.gz RQARSKOANCXBOJ-IDISGSTGSA-N 1 0 481.662 3.771 50 0 JHAARO O=C(NCCN1CCOCC1)c1ccc(N2CCC([NH2+]Cc3cc4ccccc4s3)CC2)cc1 ZINC000299767211 570175307 /nfs/dbraw/zinc/17/53/07/570175307.db2.gz PIMFGVSOSFAWIF-UHFFFAOYSA-N 1 0 478.662 3.722 50 0 JHAARO COc1ccc([C@H](CNC(=O)COc2ccc(Br)cc2F)[NH+]2CCCC2)cc1 ZINC000003354871 194297525 /nfs/dbraw/zinc/29/75/25/194297525.db2.gz XSRUKFSSWRWBJD-IBGZPJMESA-N 1 0 451.336 3.929 50 0 JHAARO CCOc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCCC[N@H+](C)Cc2ccccc2)cc1 ZINC000003670318 194358076 /nfs/dbraw/zinc/35/80/76/194358076.db2.gz IVFXRQUXIJJESK-NDEPHWFRSA-N 1 0 488.588 3.921 50 0 JHAARO CCn1c(=O)cc(OCC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)c2ccccc21 ZINC000004035367 194371649 /nfs/dbraw/zinc/37/16/49/194371649.db2.gz SDIWWTIFLWSCBE-UHFFFAOYSA-N 1 0 465.550 3.538 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C ZINC000004788880 194399477 /nfs/dbraw/zinc/39/94/77/194399477.db2.gz MWMKBGJFWNOYDK-LJQANCHMSA-N 1 0 452.599 3.524 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc4c3C(=O)N(Cc3cccnc3)C4)cc2)CC1 ZINC000009681664 194888590 /nfs/dbraw/zinc/88/85/90/194888590.db2.gz WNRAZFYGDOGGKR-UHFFFAOYSA-N 1 0 455.562 3.632 50 0 JHAARO O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1C[NH+]1CCCCC1 ZINC000009870058 195005777 /nfs/dbraw/zinc/00/57/77/195005777.db2.gz FCMCWDHHMBYUAE-UHFFFAOYSA-N 1 0 469.651 3.706 50 0 JHAARO Cc1nn(CC(=O)Nc2ccc3c(c2)nc(C[NH+]2CCCCCC2)n3C)c(=O)c2ccccc12 ZINC000009942376 195029925 /nfs/dbraw/zinc/02/99/25/195029925.db2.gz FQNVCGJETZRJJR-UHFFFAOYSA-N 1 0 458.566 3.606 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)[NH+]2CCCC2)cc1 ZINC000012683680 195085050 /nfs/dbraw/zinc/08/50/50/195085050.db2.gz VTYVJKAAAFTSIH-HSZRJFAPSA-N 1 0 492.041 3.700 50 0 JHAARO Cc1ccc(-c2csc3ncn(CC(=O)NC[C@H](c4ccco4)[NH+]4CCCC4)c(=O)c23)cc1 ZINC000012683557 195085153 /nfs/dbraw/zinc/08/51/53/195085153.db2.gz BPIMOZOOARRQDT-HXUWFJFHSA-N 1 0 462.575 3.980 50 0 JHAARO Cc1ccc(N2C(=O)N(CC(=O)NC[C@@H](c3cccs3)[NH+]3CCC(C)CC3)C(=O)[C@@H]2C)cc1 ZINC000012731321 195098713 /nfs/dbraw/zinc/09/87/13/195098713.db2.gz DQYHYCUYHSFBBS-FPOVZHCZSA-N 1 0 468.623 3.803 50 0 JHAARO Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](Cc3ccccc3)[NH+](C)C)cc2)cc1 ZINC000012734407 195099997 /nfs/dbraw/zinc/09/99/97/195099997.db2.gz AVXSZVFZDDCMJR-QHCPKHFHSA-N 1 0 451.592 3.699 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1cccs1 ZINC000012754272 195107841 /nfs/dbraw/zinc/10/78/41/195107841.db2.gz UNDHSEQHYJVHGJ-KRWDZBQOSA-N 1 0 489.585 3.587 50 0 JHAARO CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)[NH+](C)C)cc1 ZINC000012756873 195108791 /nfs/dbraw/zinc/10/87/91/195108791.db2.gz KSBCCPSLYZBDQG-XMMPIXPASA-N 1 0 471.667 3.686 50 0 JHAARO Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)cc1 ZINC000012768935 195116149 /nfs/dbraw/zinc/11/61/49/195116149.db2.gz GMPQILPCMKMGAD-QHCPKHFHSA-N 1 0 455.555 3.968 50 0 JHAARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C=C12 ZINC000020612318 195185961 /nfs/dbraw/zinc/18/59/61/195185961.db2.gz APFKHXCMEWDFGX-GPDUQRLWSA-N 1 0 452.595 3.847 50 0 biogenic JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc21 ZINC000020804944 195228354 /nfs/dbraw/zinc/22/83/54/195228354.db2.gz SJMFPJBZCVWTEK-LJQANCHMSA-N 1 0 478.593 3.787 50 0 JHAARO Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC1([NH+]2CCN(C)CC2)CCCCC1)OC(C)(C)CC3 ZINC000020759814 195217306 /nfs/dbraw/zinc/21/73/06/195217306.db2.gz JHJKHIJRAJPUMY-UHFFFAOYSA-N 1 0 495.664 3.814 50 0 biogenic JHAARO COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccccc1C(F)(F)F)CC2 ZINC000020778023 195224012 /nfs/dbraw/zinc/22/40/12/195224012.db2.gz LBGJSUPOYNDCFG-GOSISDBHSA-N 1 0 494.510 3.660 50 0 JHAARO CC[NH+](CC)CCCNC(=O)CN1C(=O)c2c(c3ccccc3n2C)[C@H]1c1ccc(OC)cc1 ZINC000020938961 195254298 /nfs/dbraw/zinc/25/42/98/195254298.db2.gz ARBZNYPYPKMESF-RUZDIDTESA-N 1 0 462.594 3.580 50 0 JHAARO O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CC[NH+](C3CCCCC3)CC1)C2)c1cccc(F)c1 ZINC000020996259 195264670 /nfs/dbraw/zinc/26/46/70/195264670.db2.gz LBAMHTONWXSHJQ-KRWDZBQOSA-N 1 0 484.597 3.757 50 0 JHAARO COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CC[N@H+](Cc1cc(C)c(C)cc1C)CC2 ZINC000020997487 195264930 /nfs/dbraw/zinc/26/49/30/195264930.db2.gz NQVPAUPGOQTRHK-UHFFFAOYSA-N 1 0 475.589 3.635 50 0 JHAARO CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCCC[N@H+](C)C4CCCCC4)CC3)ccc21 ZINC000021053916 195273668 /nfs/dbraw/zinc/27/36/68/195273668.db2.gz WRXLOTKZLPXRMD-UHFFFAOYSA-N 1 0 488.698 3.833 50 0 JHAARO C[N@H+](CCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1)C1CCCCC1 ZINC000021527881 195306282 /nfs/dbraw/zinc/30/62/82/195306282.db2.gz ZGTGKNXGXFQUEV-UHFFFAOYSA-N 1 0 457.578 3.692 50 0 JHAARO O=C1CCCc2cc(S(=O)(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc2N1 ZINC000021888111 195325396 /nfs/dbraw/zinc/32/53/96/195325396.db2.gz JDOGAHABXDBWKJ-UHFFFAOYSA-N 1 0 462.015 3.805 50 0 JHAARO C[N@H+](C[C@@H]1CCCO1)C1CCN(C(=O)C2CCN(c3ccc(-c4cccs4)nn3)CC2)CC1 ZINC000021917468 195332609 /nfs/dbraw/zinc/33/26/09/195332609.db2.gz GYRSVJPYERSILE-NRFANRHFSA-N 1 0 469.655 3.523 50 0 JHAARO CCn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCC[N@H+](C)C4CCCCC4)C3)ccc21 ZINC000021938123 195337816 /nfs/dbraw/zinc/33/78/16/195337816.db2.gz DOVYWMXOUPYJAY-QFIPXVFZSA-N 1 0 488.698 3.833 50 0 JHAARO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3CCC[N@H+](Cc4ccccc4)C3)CC2)cc1C ZINC000058169183 195370518 /nfs/dbraw/zinc/37/05/18/195370518.db2.gz CAMNNWYLONNASP-DEOSSOPVSA-N 1 0 483.678 3.733 50 0 JHAARO CC(=O)N1CCCSc2ccc(S(=O)(=O)NC[C@@H]3CC[N@H+](Cc4ccc(C)cc4)C3)cc21 ZINC000064952292 519532490 /nfs/dbraw/zinc/53/24/90/519532490.db2.gz VPSVSRNOZYMTLJ-NRFANRHFSA-N 1 0 473.664 3.644 50 0 JHAARO CC(=O)N1CCCSc2ccc(S(=O)(=O)NCC3CC[NH+](Cc4ccc(F)cc4)CC3)cc21 ZINC000064952297 519533106 /nfs/dbraw/zinc/53/31/06/519533106.db2.gz CCUBUAVJBHNSDB-UHFFFAOYSA-N 1 0 491.654 3.865 50 0 JHAARO CC(C)CNC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121243 519741193 /nfs/dbraw/zinc/74/11/93/519741193.db2.gz WPTWQEXODLJKBG-UHFFFAOYSA-N 1 0 472.655 3.580 50 0 JHAARO CCC[NH+]1CCN(CCNC(=O)c2ccc(Nc3cc(-c4cccc(C)c4)ncn3)cc2)CC1 ZINC000033261165 519858222 /nfs/dbraw/zinc/85/82/22/519858222.db2.gz ADCYBNUPWGBCBQ-UHFFFAOYSA-N 1 0 458.610 3.953 50 0 JHAARO CCCCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc(CC)cc2)ccc1N1CC[NH2+]CC1 ZINC000021664313 520470047 /nfs/dbraw/zinc/47/00/47/520470047.db2.gz HOMUHQKHUXDSIQ-UHFFFAOYSA-N 1 0 472.655 3.722 50 0 JHAARO CC[NH+](CC)CCN1C(=O)c2cc(-c3ccc(OC)cc3)nn2C[C@]1(C)C(=O)NC1CCCCC1 ZINC000021853235 520663037 /nfs/dbraw/zinc/66/30/37/520663037.db2.gz SNKLFOCAXXLEOA-HHHXNRCGSA-N 1 0 481.641 3.564 50 0 JHAARO CC[NH+](CC)Cc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000016784197 520759802 /nfs/dbraw/zinc/75/98/02/520759802.db2.gz CXBKRARBIGKILZ-UHFFFAOYSA-N 1 0 479.593 3.524 50 0 JHAARO CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309586 520797397 /nfs/dbraw/zinc/79/73/97/520797397.db2.gz LEQMHXGNBDVRDC-OFNKIYASSA-N 1 0 478.630 3.892 50 0 JHAARO CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCC[NH+](CC)CC)c3ccccc3C(=O)N1CC2 ZINC000020155353 520799656 /nfs/dbraw/zinc/79/96/56/520799656.db2.gz YYCUEPJAZAGODV-CLJLJLNGSA-N 1 0 479.621 3.779 50 0 JHAARO CC[NH+](CC)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccccc1 ZINC000023174872 520832677 /nfs/dbraw/zinc/83/26/77/520832677.db2.gz KVOHWUGQJCFYRG-QFIPXVFZSA-N 1 0 479.593 3.565 50 0 JHAARO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)C1 ZINC000014882228 520844597 /nfs/dbraw/zinc/84/45/97/520844597.db2.gz PRFVGELRDCFHPI-LJQANCHMSA-N 1 0 460.582 3.772 50 0 JHAARO CCCCOc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2cccc(Cl)c2)cc1 ZINC000045966940 520862228 /nfs/dbraw/zinc/86/22/28/520862228.db2.gz AJRPCHXPKLWVFX-UHFFFAOYSA-N 1 0 458.002 3.983 50 0 JHAARO CCCCOc1ccc(NC(=O)CSC2=N[C@H](c3c[nH]c4ccccc43)NC(=[NH2+])N2)cc1 ZINC000013579109 520886401 /nfs/dbraw/zinc/88/64/01/520886401.db2.gz RRTQEEAALFJUMH-OAQYLSRUSA-N 1 0 450.568 3.991 50 0 JHAARO CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309584 521182333 /nfs/dbraw/zinc/18/23/33/521182333.db2.gz LEQMHXGNBDVRDC-REWPJTCUSA-N 1 0 478.630 3.892 50 0 JHAARO CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033034291 521410962 /nfs/dbraw/zinc/41/09/62/521410962.db2.gz UEIHATFMDAFSNS-UHFFFAOYSA-N 1 0 470.639 3.522 50 0 JHAARO CCCc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCCCCC3)c2)cc1 ZINC000033121281 521411042 /nfs/dbraw/zinc/41/10/42/521411042.db2.gz MFSCNXQCQZSPDT-UHFFFAOYSA-N 1 0 484.666 3.866 50 0 JHAARO CCOC(=O)c1cnn(-c2ccc(C(=O)NCC3CC[NH+](Cc4ccc(C)cc4)CC3)cc2)c1N ZINC000021652081 521579213 /nfs/dbraw/zinc/57/92/13/521579213.db2.gz ZKBXDHLQASHOLP-UHFFFAOYSA-N 1 0 475.593 3.582 50 0 JHAARO CC[NH+]1CCN(CCNC(=O)c2oc3c(c2C)-c2nn(Cc4cccc(Cl)c4)cc2CC3)CC1 ZINC000020490170 521684017 /nfs/dbraw/zinc/68/40/17/521684017.db2.gz HHBKGMSPODRSOE-UHFFFAOYSA-N 1 0 482.028 3.619 50 0 JHAARO COc1cc(-c2noc([C@@H]([NH2+]C[C@H](O)COCc3ccccc3)C(C)C)n2)cc(OC)c1OC ZINC000036160482 521919471 /nfs/dbraw/zinc/91/94/71/521919471.db2.gz BVUFGUWYNWODKH-UGKGYDQZSA-N 1 0 471.554 3.627 50 0 JHAARO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)COc2ccc(Cl)cc2Cl)c1 ZINC000016189147 522080865 /nfs/dbraw/zinc/08/08/65/522080865.db2.gz SUDITZFAHFLRNZ-UHFFFAOYSA-N 1 0 452.338 3.549 50 0 JHAARO COc1cc(CNC(=O)C[NH2+]C2(c3ccc(Br)cc3)CCC2)cc(OC)c1OC ZINC000048309646 522412679 /nfs/dbraw/zinc/41/26/79/522412679.db2.gz OZGAIOVHNJKWND-UHFFFAOYSA-N 1 0 463.372 3.760 50 0 JHAARO COCc1c(C(=O)N[C@@H]2CCC[N@H+](Cc3ccccc3)C2)cnn1-c1nccc(-c2cccs2)n1 ZINC000014984979 522897844 /nfs/dbraw/zinc/89/78/44/522897844.db2.gz BODLLJIMHFFOQW-HXUWFJFHSA-N 1 0 488.617 3.932 50 0 JHAARO COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)NCCC[NH+]3CCCCCC3)c3ccccc3C(=O)N1CC2 ZINC000008661508 523044053 /nfs/dbraw/zinc/04/40/53/523044053.db2.gz DEZABVZIBIRLPL-RRPNLBNLSA-N 1 0 491.632 3.923 50 0 JHAARO COc1cc2c(cc1OC)[C@H]1[C@H](C(=O)NCCC[NH+]3CCC(C)CC3)c3ccccc3C(=O)N1CC2 ZINC000008661512 523054101 /nfs/dbraw/zinc/05/41/01/523054101.db2.gz HGHJIZMTSUNENV-SXOMAYOGSA-N 1 0 491.632 3.779 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1ccc(OC)cc1)CC2 ZINC000014748863 523287572 /nfs/dbraw/zinc/28/75/72/523287572.db2.gz WUXJSROLTBGACD-UHFFFAOYSA-N 1 0 481.593 3.539 50 0 JHAARO COCCC[N@@H+]1CCc2nc(SCc3nc(-c4ccc(OC)cc4)oc3C)[nH]c(=O)c2C1 ZINC000033287173 523305073 /nfs/dbraw/zinc/30/50/73/523305073.db2.gz XHDDQPOKZGKJBT-UHFFFAOYSA-N 1 0 456.568 3.841 50 0 JHAARO CCn1cc(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CC[NH+]3CCCCC3)C2)cn1 ZINC000014745450 523334511 /nfs/dbraw/zinc/33/45/11/523334511.db2.gz UQFSDIGTCGJGDX-UHFFFAOYSA-N 1 0 477.584 3.555 50 0 JHAARO CCc1cc2c(ncnc2N2CCC[C@@H](C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)C2)s1 ZINC000033078427 523849067 /nfs/dbraw/zinc/84/90/67/523849067.db2.gz AEYRGNHBXCQUQH-OAQYLSRUSA-N 1 0 492.693 3.799 50 0 JHAARO COc1ccc(CC(=O)NC[C@@H]2CCC3(CC[NH+](Cc4ccccc4C)CC3)O2)cc1OC ZINC000012456912 523901122 /nfs/dbraw/zinc/90/11/22/523901122.db2.gz GLZYSHOMEPIGRL-QHCPKHFHSA-N 1 0 452.595 3.885 50 0 JHAARO C[NH+]1CCN(CCNC(=O)c2ccc(Oc3nccnc3Sc3ccc(F)cc3)cc2)CC1 ZINC000033139934 523903009 /nfs/dbraw/zinc/90/30/09/523903009.db2.gz ZSQMZBRVJQPZEH-UHFFFAOYSA-N 1 0 467.570 3.536 50 0 JHAARO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](C[C@@H](C)Cc2ccc4c(c2)OCO4)CC3)cc1 ZINC000014744516 523945384 /nfs/dbraw/zinc/94/53/84/523945384.db2.gz INKDCMHBPQRPRE-FQEVSTJZSA-N 1 0 493.604 3.574 50 0 JHAARO COc1ccc(CN2C(=O)N(C)C3(CC[NH+](Cc4c[nH]nc4-c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000014745326 524019742 /nfs/dbraw/zinc/01/97/42/524019742.db2.gz MHLJGKSTQMKEPP-UHFFFAOYSA-N 1 0 489.576 3.523 50 0 JHAARO COc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+](Cc3ccncc3)C2)cc1 ZINC000014743732 524064886 /nfs/dbraw/zinc/06/48/86/524064886.db2.gz PGFFFUOXZDLASR-FCHUYYIVSA-N 1 0 476.552 3.623 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)c3ccc(F)cc3)no2)cc1 ZINC000033273530 524111028 /nfs/dbraw/zinc/11/10/28/524111028.db2.gz RTDYHNDNESDBNW-LJQANCHMSA-N 1 0 493.583 3.795 50 0 JHAARO Cc1cccc(C(=O)N(C)CCc2noc(-c3ccc(C(=O)NCCC[NH+]4CCCCC4)cc3)n2)c1 ZINC000033273511 524162304 /nfs/dbraw/zinc/16/23/04/524162304.db2.gz FKDYOLYBVQGBJU-UHFFFAOYSA-N 1 0 489.620 3.966 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCCCCC3)ccc2N2CC[NH2+]CC2)cc1C ZINC000033033584 524321498 /nfs/dbraw/zinc/32/14/98/524321498.db2.gz SRGHVLJQJBBDDO-UHFFFAOYSA-N 1 0 484.666 3.838 50 0 JHAARO C[C@H]1CN(c2nc3ccccc3nc2SCC(=O)N2CC[NH+](C3CCCCC3)CC2)C[C@H](C)O1 ZINC000020069377 524676496 /nfs/dbraw/zinc/67/64/96/524676496.db2.gz URPWXFDJSAFAIT-PMACEKPBSA-N 1 0 483.682 3.812 50 0 JHAARO Cc1cc(Cl)cc(Br)c1OC[C@@H](O)C[NH2+]CCNc1nccc(C(F)(F)F)n1 ZINC000008616603 524852187 /nfs/dbraw/zinc/85/21/87/524852187.db2.gz KAAPMKXWIISNMF-LBPRGKRZSA-N 1 0 483.716 3.661 50 0 JHAARO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)N(Cc3cccc(OC)c3OC)C2)cc1 ZINC000014994823 525108373 /nfs/dbraw/zinc/10/83/73/525108373.db2.gz AOQJLBKBACIKIO-RPWUZVMVSA-N 1 0 499.677 3.612 50 0 JHAARO C[C@]1(C2CC[NH+](Cc3cccn3-c3ccccn3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000012217808 525238363 /nfs/dbraw/zinc/23/83/63/525238363.db2.gz HFFVZTUUSNYQLS-AREMUKBSSA-N 1 0 461.541 3.734 50 0 JHAARO Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1 ZINC000022781422 525841636 /nfs/dbraw/zinc/84/16/36/525841636.db2.gz GEWCJMTZUKAFHR-UHFFFAOYSA-N 1 0 457.622 3.760 50 0 JHAARO Cc1ccc(-n2ncc(C(=O)NCCN3CCc4ccccc4C3)c2C2CC[NH2+]CC2)c(C)c1 ZINC000021880568 525932854 /nfs/dbraw/zinc/93/28/54/525932854.db2.gz BWIPRCRVYJGSNV-UHFFFAOYSA-N 1 0 457.622 3.744 50 0 JHAARO Cc1ccc(C(=O)N(C)CCc2noc(-c3ccc(C(=O)NCC[NH+]4CCCCCC4)cc3)n2)cc1 ZINC000033114379 526057350 /nfs/dbraw/zinc/05/73/50/526057350.db2.gz PJTPWEMXUJEAGT-UHFFFAOYSA-N 1 0 489.620 3.966 50 0 JHAARO Cc1ccc2[nH]c3c(cnn(CC(=O)NCC4CC[NH+](Cc5cccc(C)c5)CC4)c3=O)c2c1 ZINC000008595677 526110990 /nfs/dbraw/zinc/11/09/90/526110990.db2.gz QRCKCUJMPYGNBO-UHFFFAOYSA-N 1 0 457.578 3.523 50 0 JHAARO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)CSc1nnc2c3ccccc3n(C)c2n1 ZINC000012462574 526194508 /nfs/dbraw/zinc/19/45/08/526194508.db2.gz DFYVCPBYRSUYRV-RXVVDRJESA-N 1 0 458.591 3.752 50 0 JHAARO O[C@H](COCc1ccco1)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000036146990 526285814 /nfs/dbraw/zinc/28/58/14/526285814.db2.gz HSBOTZBDTAASGI-GMAHTHKFSA-N 1 0 482.508 3.720 50 0 JHAARO O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](Cc2ccccc2)C1 ZINC000014748541 526396226 /nfs/dbraw/zinc/39/62/26/526396226.db2.gz ACAYFFBYXQMQTA-WIOPSUGQSA-N 1 0 458.606 3.774 50 0 JHAARO O=C(CN(CC[NH+]1CCCC1)C(=O)C1CC1)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036121294 526696254 /nfs/dbraw/zinc/69/62/54/526696254.db2.gz BUWPKOBRVIZFRO-QHCPKHFHSA-N 1 0 485.625 3.726 50 0 JHAARO O=C1N[C@H](Cc2ccccc2)C(=O)N1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022788378 527085285 /nfs/dbraw/zinc/08/52/85/527085285.db2.gz RQEXMRXDUJWAQV-RUZDIDTESA-N 1 0 454.574 3.514 50 0 JHAARO O=C1N[C@]2(CCc3ccccc3C2)C(=O)N1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022782993 527087684 /nfs/dbraw/zinc/08/76/84/527087684.db2.gz BFUMHFNBADDKPO-PMERELPUSA-N 1 0 480.612 3.831 50 0 JHAARO Cn1ccnc1C(=O)[C@H]1CCCN(C(=O)CC[N@H+]2Cc3ccccc3O[C@H](c3ccccc3)C2)C1 ZINC000020453713 527424689 /nfs/dbraw/zinc/42/46/89/527424689.db2.gz TZDWTPRZPSGLDV-ZCYQVOJMSA-N 1 0 472.589 3.867 50 0 JHAARO OCCOc1cccc(CN2CCOc3ccc(C[NH+]4CCC(Oc5cccnc5)CC4)cc3C2)c1 ZINC000012243503 527559091 /nfs/dbraw/zinc/55/90/91/527559091.db2.gz ZXZFLHNVCMKSQP-UHFFFAOYSA-N 1 0 489.616 3.891 50 0 JHAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)[C@H]1CCCN(C(=O)c2cccc(Cl)c2)C1 ZINC000046043755 527666303 /nfs/dbraw/zinc/66/63/03/527666303.db2.gz ISLOZFXQYLWNAI-QFIPXVFZSA-N 1 0 475.077 3.649 50 0 JHAARO C[NH+](C)Cc1ccccc1CNC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000008855706 554751393 /nfs/dbraw/zinc/75/13/93/554751393.db2.gz IZACGTOIKPQDSM-UHFFFAOYSA-N 1 0 457.640 3.562 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)cc2)CC1 ZINC000009157411 554947015 /nfs/dbraw/zinc/94/70/15/554947015.db2.gz ZTEONAQDZKYLQW-HXUWFJFHSA-N 1 0 470.639 3.644 50 0 JHAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C)cc2)CC1 ZINC000009209137 554977577 /nfs/dbraw/zinc/97/75/77/554977577.db2.gz RTSOMYYAMXJACY-UHFFFAOYSA-N 1 0 470.639 3.564 50 0 JHAARO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CC[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000009210024 554979319 /nfs/dbraw/zinc/97/93/19/554979319.db2.gz WOGAHNYTJOWWOR-UHFFFAOYSA-N 1 0 464.566 3.731 50 0 JHAARO CCCC[N@H+](CCNC(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)Cc1ccco1 ZINC000009211117 554980736 /nfs/dbraw/zinc/98/07/36/554980736.db2.gz UHWRADIRDBKSEV-NRFANRHFSA-N 1 0 493.656 3.781 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000009211041 554980774 /nfs/dbraw/zinc/98/07/74/554980774.db2.gz HNQJDVATUZLEEU-QFIPXVFZSA-N 1 0 487.652 3.550 50 0 JHAARO COc1cccc(C2=NN(C(=O)C[NH2+]CCO)[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1 ZINC000009260627 555035237 /nfs/dbraw/zinc/03/52/37/555035237.db2.gz WSYSORJHOQTQPQ-HHHXNRCGSA-N 1 0 495.583 3.808 50 0 JHAARO C[NH+](C)CCCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O ZINC000009317681 555092726 /nfs/dbraw/zinc/09/27/26/555092726.db2.gz MJESNXAJQWKLMR-UHFFFAOYSA-N 1 0 454.640 3.525 50 0 JHAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)CSCc2ccc(Cl)cc2)cc1 ZINC000009390495 555151420 /nfs/dbraw/zinc/15/14/20/555151420.db2.gz HJTUPDLSOGVFCM-UHFFFAOYSA-N 1 0 482.071 3.927 50 0 JHAARO CC[C@H]1CN(C(=O)N2CCC(C(=O)NCC[NH+]3CCCCCC3)CC2)c2cc(C)ccc2O1 ZINC000009406090 555165721 /nfs/dbraw/zinc/16/57/21/555165721.db2.gz DWJGILBFEXQWCI-QFIPXVFZSA-N 1 0 456.631 3.797 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2CCC(C)CC2)[C@H]1c1cccs1 ZINC000009432633 555202031 /nfs/dbraw/zinc/20/20/31/555202031.db2.gz AZUOPYYMCLZPOF-BJKOFHAPSA-N 1 0 469.651 3.913 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2CCCCC2)[C@H]1c1cccs1 ZINC000009432889 555202403 /nfs/dbraw/zinc/20/24/03/555202403.db2.gz IPVAZKHUOHQGAW-XZOQPEGZSA-N 1 0 455.624 3.667 50 0 JHAARO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@H](O)COc2ccc(F)cc2)CC1 ZINC000009434164 555205135 /nfs/dbraw/zinc/20/51/35/555205135.db2.gz DGKQNXXNUMEKCY-NRFANRHFSA-N 1 0 462.521 3.727 50 0 JHAARO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000009464131 555235686 /nfs/dbraw/zinc/23/56/86/555235686.db2.gz OGEYDOVGIKVTBE-UHFFFAOYSA-N 1 0 498.555 3.652 50 0 JHAARO CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009528444 555322513 /nfs/dbraw/zinc/32/25/13/555322513.db2.gz RGVDQXODLIXHNL-OAQYLSRUSA-N 1 0 484.087 3.733 50 0 JHAARO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000009548548 555345075 /nfs/dbraw/zinc/34/50/75/555345075.db2.gz ZMJIQINWOJTHME-UHFFFAOYSA-N 1 0 463.603 3.691 50 0 JHAARO O=C(c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)N1CCC([NH+]2CCCCC2)CC1 ZINC000013357448 555384268 /nfs/dbraw/zinc/38/42/68/555384268.db2.gz MFNKYALIMWXLSW-UHFFFAOYSA-N 1 0 468.063 3.995 50 0 JHAARO COc1ccc(OC)c(C[NH+]2CCC(C(=O)N(C)CCc3ccc(OC)c(OC)c3)CC2)c1 ZINC000013451801 555400943 /nfs/dbraw/zinc/40/09/43/555400943.db2.gz VMHDVDIJUILGPB-UHFFFAOYSA-N 1 0 456.583 3.634 50 0 JHAARO Cc1ccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1C ZINC000009604107 555430698 /nfs/dbraw/zinc/43/06/98/555430698.db2.gz GKRXXGSESSMQKK-UHFFFAOYSA-N 1 0 486.663 3.906 50 0 JHAARO COc1ccc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3cccc(S(C)(=O)=O)c3)nc21 ZINC000009707996 555432219 /nfs/dbraw/zinc/43/22/19/555432219.db2.gz NJLWUZHCMJDFMW-UHFFFAOYSA-N 1 0 461.609 3.615 50 0 JHAARO CCCCc1ccc(N2C[C@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCCCC2)c4=O)cc1 ZINC000009712970 555437985 /nfs/dbraw/zinc/43/79/85/555437985.db2.gz OOZHQHUKOUVEPI-FQEVSTJZSA-N 1 0 478.641 3.513 50 0 JHAARO CCCCc1ccc(N2C[C@@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCCCC2)c4=O)cc1 ZINC000009712971 555438020 /nfs/dbraw/zinc/43/80/20/555438020.db2.gz OOZHQHUKOUVEPI-HXUWFJFHSA-N 1 0 478.641 3.513 50 0 JHAARO CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)NCC[NH+]2CCC(C)CC2)c1C ZINC000013524153 555486757 /nfs/dbraw/zinc/48/67/57/555486757.db2.gz SGEDTWBGRRESET-UHFFFAOYSA-N 1 0 455.599 3.887 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000009782083 555502714 /nfs/dbraw/zinc/50/27/14/555502714.db2.gz KMKRISFUDUGALO-UHFFFAOYSA-N 1 0 455.624 3.646 50 0 JHAARO O=C(NCCc1nnc2n1CC[N@@H+](Cc1ccc(-c3ccc(Cl)cc3)o1)CC2)c1cccnc1 ZINC000019837626 555507747 /nfs/dbraw/zinc/50/77/47/555507747.db2.gz AGZLHRMCAUWNAI-UHFFFAOYSA-N 1 0 476.968 3.617 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccc1 ZINC000009790429 555509426 /nfs/dbraw/zinc/50/94/26/555509426.db2.gz JMFWYTXNSGEZSL-HSZRJFAPSA-N 1 0 495.601 3.681 50 0 JHAARO O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009798057 555514864 /nfs/dbraw/zinc/51/48/64/555514864.db2.gz KLHTUENJBNXLCX-UHFFFAOYSA-N 1 0 458.587 3.906 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3)c(C)n2n1 ZINC000009841326 555544338 /nfs/dbraw/zinc/54/43/38/555544338.db2.gz RUUNMHASCMGQGY-UHFFFAOYSA-N 1 0 454.644 3.662 50 0 JHAARO CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000009996072 555589587 /nfs/dbraw/zinc/58/95/87/555589587.db2.gz CRUCMOFVBXQTJB-VWNXMTODSA-N 1 0 469.607 3.689 50 0 JHAARO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl ZINC000010027523 555599891 /nfs/dbraw/zinc/59/98/91/555599891.db2.gz OMOFCNBHAPRKPO-UHFFFAOYSA-N 1 0 482.433 3.960 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)cc12 ZINC000020136127 555660412 /nfs/dbraw/zinc/66/04/12/555660412.db2.gz YPNSPMAWYDCFFB-JXHRLWIKSA-N 1 0 465.642 3.955 50 0 JHAARO Cn1ccnc1SCCNC(=O)CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000020167020 555677732 /nfs/dbraw/zinc/67/77/32/555677732.db2.gz MUXVANUFWOTFCQ-QFIPXVFZSA-N 1 0 454.571 3.794 50 0 JHAARO COc1ccc(/C=C2\Sc3ccc(C(=O)NCC[NH+]4CCCC4)cc3N(C)C2=O)cc1OC ZINC000020180268 555686358 /nfs/dbraw/zinc/68/63/58/555686358.db2.gz JTXOYDQUJRSLSR-HAHDFKILSA-N 1 0 467.591 3.639 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1cccc(F)c1 ZINC000014182108 555724066 /nfs/dbraw/zinc/72/40/66/555724066.db2.gz QXAHRGXNTCFRJC-DEOSSOPVSA-N 1 0 467.566 3.610 50 0 JHAARO COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)[NH+]1CCCC1 ZINC000014247146 555750942 /nfs/dbraw/zinc/75/09/42/555750942.db2.gz QOEIUOLAEVDDJX-RDPSFJRHSA-N 1 0 485.650 3.825 50 0 JHAARO Cc1c2c(nn1-c1ccccc1)c(=O)n([C@H](C)C(=O)NCCC[N@H+](C)C1CCCCC1)nc2C ZINC000020563276 555815075 /nfs/dbraw/zinc/81/50/75/555815075.db2.gz ZGYUQBJXXQKMHA-HXUWFJFHSA-N 1 0 464.614 3.531 50 0 JHAARO CC[C@]1(C2CC[NH+](Cc3cc(F)cc(F)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000011784063 555815542 /nfs/dbraw/zinc/81/55/42/555815542.db2.gz STOBSERJRRFETF-RUZDIDTESA-N 1 0 471.504 3.806 50 0 JHAARO Cc1c2c(nn1-c1ccc(C)cc1)c(=O)n(CCCC(=O)N1CCC([NH+]3CCCCC3)CC1)nc2C ZINC000020563894 555816356 /nfs/dbraw/zinc/81/63/56/555816356.db2.gz PUYURHCIYFXQJW-UHFFFAOYSA-N 1 0 490.652 3.765 50 0 JHAARO O=C(Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1)NCC[NH+]1CCCCCC1 ZINC000020565255 555819913 /nfs/dbraw/zinc/81/99/13/555819913.db2.gz NUEDHECKUBDOQU-UHFFFAOYSA-N 1 0 453.612 3.761 50 0 JHAARO COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1ccc(SC)cc1)CC2 ZINC000014533442 555821694 /nfs/dbraw/zinc/82/16/94/555821694.db2.gz BXEKWYMBEGXFQF-UHFFFAOYSA-N 1 0 482.650 3.682 50 0 JHAARO COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](CC[C@@H](C)c1ccc(C)o1)CC2 ZINC000014538044 555827764 /nfs/dbraw/zinc/82/77/64/555827764.db2.gz FDDYESZINKCZMW-OAQYLSRUSA-N 1 0 482.625 3.855 50 0 JHAARO COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1cc3ccccc3o1)CC2 ZINC000014539949 555830040 /nfs/dbraw/zinc/83/00/40/555830040.db2.gz IOKVZMPMSXWMJS-UHFFFAOYSA-N 1 0 462.550 3.663 50 0 JHAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1ccc(OC)cc1)CC2 ZINC000014540377 555830421 /nfs/dbraw/zinc/83/04/21/555830421.db2.gz LZBDCNMAUYQZAX-UHFFFAOYSA-N 1 0 451.567 3.531 50 0 JHAARO COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1nc3ccccc3s1)CC2 ZINC000014541208 555831619 /nfs/dbraw/zinc/83/16/19/555831619.db2.gz IWQKDAZIYIDTND-UHFFFAOYSA-N 1 0 493.633 3.569 50 0 JHAARO Cc1c(C)n(CCC[NH+]2CCOCC2)c2ncn3nc(COc4ccc(Cl)cc4)nc3c12 ZINC000020590363 555837893 /nfs/dbraw/zinc/83/78/93/555837893.db2.gz BEPXOWBBONQEHM-UHFFFAOYSA-N 1 0 454.962 3.651 50 0 JHAARO COc1cccc(-n2cc(CN3C(=O)CC[C@@H]3CC[NH2+]Cc3cc4c(cc3Cl)OCO4)cn2)c1 ZINC000011871664 555847038 /nfs/dbraw/zinc/84/70/38/555847038.db2.gz PXHNWJHNTCRRGA-LJQANCHMSA-N 1 0 482.968 3.934 50 0 JHAARO COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CC[N@H+](Cc1ccc3cccnc3c1)CC2 ZINC000020775281 555847762 /nfs/dbraw/zinc/84/77/62/555847762.db2.gz FSLIHKZTJSEFRF-UHFFFAOYSA-N 1 0 489.597 3.924 50 0 JHAARO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@@H+]([C@@H](C)CCc1ccccc1)CC2 ZINC000015005227 555849883 /nfs/dbraw/zinc/84/98/83/555849883.db2.gz OGXCPMLBECYYJW-NRFANRHFSA-N 1 0 489.616 3.675 50 0 JHAARO COCc1c(C(=O)NCC[NH+]2CCC(c3ccccc3)CC2)cnn1-c1nccc(-c2ccco2)n1 ZINC000015007420 555851860 /nfs/dbraw/zinc/85/18/60/555851860.db2.gz LYNUKIVKNPXXQM-UHFFFAOYSA-N 1 0 486.576 3.678 50 0 JHAARO C[C@@]1(C2CC[NH+](Cc3c[nH]nc3-c3ccccc3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000011911885 555859982 /nfs/dbraw/zinc/85/99/82/555859982.db2.gz QEQBKPVQUQMZRF-SANMLTNESA-N 1 0 461.541 3.939 50 0 JHAARO CC[NH+](CC)CCN(C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1 ZINC000015070206 555869805 /nfs/dbraw/zinc/86/98/05/555869805.db2.gz XBGWSHIENVSLHH-UHFFFAOYSA-N 1 0 474.609 3.728 50 0 JHAARO COCC(=O)Nc1cc2ncn(Cc3ccc(F)cc3)c2c(C(=O)N(C)CCC[NH+]2CCCCC2)c1 ZINC000011969297 555872939 /nfs/dbraw/zinc/87/29/39/555872939.db2.gz VYXROBKZDDQAHH-UHFFFAOYSA-N 1 0 495.599 3.757 50 0 JHAARO COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CC[N@H+](CC2=CC[C@H]4C[C@@H]2C4(C)C)CC3)c1 ZINC000012037541 555890676 /nfs/dbraw/zinc/89/06/76/555890676.db2.gz HBZZNXRROSHTQW-GMAHTHKFSA-N 1 0 491.632 3.646 50 0 JHAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C/C=C\c3ccccc3)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000015276254 555892043 /nfs/dbraw/zinc/89/20/43/555892043.db2.gz OURVWVSOGZDWRJ-FEDLBCIVSA-N 1 0 477.564 3.735 50 0 JHAARO COc1ccccc1CCNC(=O)[C@H]1CC12CC[NH+](Cc1cnn(-c3ccccc3OC)c1)CC2 ZINC000012156792 555928690 /nfs/dbraw/zinc/92/86/90/555928690.db2.gz DISPJCUTWISQNI-HSZRJFAPSA-N 1 0 474.605 3.851 50 0 JHAARO O=C(c1ccc(N2CCC([NH2+]CC3(c4ccccc4)CCOCC3)CC2)cc1)N1CCC[C@@H](O)C1 ZINC000012161345 555930803 /nfs/dbraw/zinc/93/08/03/555930803.db2.gz MFKSHFMQKYGJFH-HHHXNRCGSA-N 1 0 477.649 3.590 50 0 JHAARO COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2ccc(OC)cc2)CC3)o1 ZINC000012190173 555937154 /nfs/dbraw/zinc/93/71/54/555937154.db2.gz SDWJKRFMLLRKJX-JOCHJYFZSA-N 1 0 481.597 3.602 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)[NH+](C)C)cc1 ZINC000012526229 555994443 /nfs/dbraw/zinc/99/44/43/555994443.db2.gz RWWBQPVABBVABB-DEOSSOPVSA-N 1 0 485.581 3.976 50 0 JHAARO Cn1cc(C[NH2+][C@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)cn1 ZINC000023130674 556019324 /nfs/dbraw/zinc/01/93/24/556019324.db2.gz PUAFXKXPGAHCIJ-KRWDZBQOSA-N 1 0 473.524 3.906 50 0 JHAARO CC[NH+]1CCN(c2ccccc2NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1 ZINC000012552731 556035883 /nfs/dbraw/zinc/03/58/83/556035883.db2.gz BSWIOMINBOKUPU-LJQANCHMSA-N 1 0 491.057 3.521 50 0 JHAARO O=C1NC2(CCCCCC2)C(=O)N1CN1CCC[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000023257171 556035965 /nfs/dbraw/zinc/03/59/65/556035965.db2.gz RKEMUEJIBFAPHO-UHFFFAOYSA-N 1 0 452.521 3.815 50 0 JHAARO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000012557132 556044631 /nfs/dbraw/zinc/04/46/31/556044631.db2.gz FAQZFLNLCOMHCJ-QFIPXVFZSA-N 1 0 453.539 3.631 50 0 JHAARO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000015956716 556088723 /nfs/dbraw/zinc/08/87/23/556088723.db2.gz PUUVTTBZTROTSW-YXMNTCDSSA-N 1 0 489.531 3.713 50 0 biogenic JHAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015968568 556094625 /nfs/dbraw/zinc/09/46/25/556094625.db2.gz YMHOBMDDUHXZBH-CHCBTGSZSA-N 1 0 499.998 3.854 50 0 biogenic JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc(C)cc32)cc1 ZINC000015971847 556097038 /nfs/dbraw/zinc/09/70/38/556097038.db2.gz FJNXKKSNEWSWGE-YTEUAAESSA-N 1 0 490.563 3.952 50 0 JHAARO CC[NH+](CC)CCCn1c(=O)c2ccccc2nc1SCC(=O)N[C@@H]1CCOc2ccccc21 ZINC000024144370 556123447 /nfs/dbraw/zinc/12/34/47/556123447.db2.gz SVMATOCKUXTNNV-JOCHJYFZSA-N 1 0 480.634 3.861 50 0 JHAARO CC[NH+](CC)CCCn1c(S[C@@H](C)C(=O)NCCc2ccccc2)nc2ccccc2c1=O ZINC000024269737 556128221 /nfs/dbraw/zinc/12/82/21/556128221.db2.gz BMMJNPSPDNHNGA-FQEVSTJZSA-N 1 0 466.651 3.968 50 0 JHAARO CC(C)[C@@H](CNc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c21)[NH+]1CCOCC1 ZINC000012943224 556155860 /nfs/dbraw/zinc/15/58/60/556155860.db2.gz DYZNQKDWRRTCPA-JOCHJYFZSA-N 1 0 481.666 3.959 50 0 JHAARO COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)NC[C@@H](c1ccccc1OC)[NH+]1CCCC1 ZINC000012975157 556167202 /nfs/dbraw/zinc/16/72/02/556167202.db2.gz SHQSPODCOAIIQV-VXKWHMMOSA-N 1 0 485.650 3.509 50 0 JHAARO CC[N@@H+]1CCN2c3cccc(Cl)c3C[C@@]3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)[C@@H]2C1 ZINC000016956860 556187657 /nfs/dbraw/zinc/18/76/57/556187657.db2.gz MEKLBGGNMFECRK-OFVILXPXSA-N 1 0 466.969 3.554 50 0 JHAARO Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)[nH+]1 ZINC000017012781 556202661 /nfs/dbraw/zinc/20/26/61/556202661.db2.gz YUOCLBVOISKZCF-UHFFFAOYSA-N 1 0 479.606 3.688 50 0 JHAARO Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3cc(C(C)C)ccc3C)CC2)[nH+]1 ZINC000017121352 556219580 /nfs/dbraw/zinc/21/95/80/556219580.db2.gz MSTCHOLKHRDTJJ-UHFFFAOYSA-N 1 0 457.644 3.718 50 0 JHAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 ZINC000017702383 556263740 /nfs/dbraw/zinc/26/37/40/556263740.db2.gz IBFVBMLVDYEPED-OAQYLSRUSA-N 1 0 457.527 3.786 50 0 JHAARO CC1CC[NH+](CCCNC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1 ZINC000017813070 556266929 /nfs/dbraw/zinc/26/69/29/556266929.db2.gz KIBWOAXTIATSBY-UHFFFAOYSA-N 1 0 476.470 3.632 50 0 JHAARO COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)[NH+](C)C)c1 ZINC000018017022 556276860 /nfs/dbraw/zinc/27/68/60/556276860.db2.gz KZHJPXJNBJMIQH-XMMPIXPASA-N 1 0 467.591 3.837 50 0 JHAARO COc1cc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)ccc1OCC(=O)Nc1ccccc1Cl ZINC000018053511 556280696 /nfs/dbraw/zinc/28/06/96/556280696.db2.gz CCASGPFFYFYQGO-JOCHJYFZSA-N 1 0 476.924 3.812 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2ccc(CNC(=O)NC(C)C)cc2)[NH+]2CCCCC2)cc1 ZINC000028081364 556315709 /nfs/dbraw/zinc/31/57/09/556315709.db2.gz ZHGXQGHPOXALLF-XMMPIXPASA-N 1 0 452.599 3.860 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nnc(-c4cccc(C)c4)n3C)cc2)CC1 ZINC000018280123 556318649 /nfs/dbraw/zinc/31/86/49/556318649.db2.gz MDMFMFKFNZOGCZ-UHFFFAOYSA-N 1 0 450.612 3.663 50 0 JHAARO O=C(NCCc1ccccc1F)[C@@H]1C[C@H]([NH2+]Cc2ccccn2)CN1Cc1cccc(Cl)c1 ZINC000032511825 556443795 /nfs/dbraw/zinc/44/37/95/556443795.db2.gz ZYHVSQRWDQDESU-ZCYQVOJMSA-N 1 0 466.988 3.966 50 0 JHAARO O=C(Cn1cnc2c3ccccc3oc2c1=O)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000032819084 556503528 /nfs/dbraw/zinc/50/35/28/556503528.db2.gz JDZNCPCGFVWNGQ-LJQANCHMSA-N 1 0 450.926 3.749 50 0 JHAARO C[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000032913227 556537791 /nfs/dbraw/zinc/53/77/91/556537791.db2.gz CFAJZEHTRRZESK-QFIPXVFZSA-N 1 0 456.590 3.761 50 0 JHAARO CC[NH+](CC)CCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1=O ZINC000008610858 562947616 /nfs/dbraw/zinc/94/76/16/562947616.db2.gz LOUZFUIMSWFHSD-UHFFFAOYSA-N 1 0 465.985 3.511 50 0 JHAARO COC(=O)c1ccc(CN2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1 ZINC000011912903 562957911 /nfs/dbraw/zinc/95/79/11/562957911.db2.gz LHJXQLWMURPKSY-UHFFFAOYSA-N 1 0 487.600 3.746 50 0 JHAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c2cccc(Cl)c2)O3)CC1 ZINC000032984014 569607298 /nfs/dbraw/zinc/60/72/98/569607298.db2.gz CBXOVIAOIBJJOT-ULJHMMPZSA-N 1 0 483.012 3.860 50 0 JHAARO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@@H](Cc1ccccc1)C[NH+]1CCCCC1 ZINC000062626247 569613607 /nfs/dbraw/zinc/61/36/07/569613607.db2.gz HCCGTYBIRMCBQZ-FQEVSTJZSA-N 1 0 488.558 3.906 50 0 JHAARO CN(c1ccc(OCC(=O)OC2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000033005417 569614491 /nfs/dbraw/zinc/61/44/91/569614491.db2.gz GSAZPAFAUWIQOP-UHFFFAOYSA-N 1 0 468.575 3.681 50 0 JHAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)[C@@H]1CCCN(c2nc3ncccc3n3cccc23)C1 ZINC000033019099 569618515 /nfs/dbraw/zinc/61/85/15/569618515.db2.gz AYPAADDGJYDYMO-HSZRJFAPSA-N 1 0 468.605 3.664 50 0 JHAARO CC[NH+](CC)CCNC(=O)CN(C)c1nn2c(nc(-c3cccc(C)c3)c2NC(C)(C)C)s1 ZINC000064703651 569624493 /nfs/dbraw/zinc/62/44/93/569624493.db2.gz OEZKGADWKODLNT-UHFFFAOYSA-N 1 0 471.675 3.871 50 0 JHAARO COc1ccc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(NC4CCCCC4)n3)CC2)cc1Cl ZINC000064814605 569632293 /nfs/dbraw/zinc/63/22/93/569632293.db2.gz VEDQYPMCMYAJNB-UHFFFAOYSA-N 1 0 480.034 3.703 50 0 JHAARO C[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686434 569645255 /nfs/dbraw/zinc/64/52/55/569645255.db2.gz SULKGYNCNFVKPW-AFMDSPMNSA-N 1 0 479.596 3.689 50 0 JHAARO C[C@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686432 569645283 /nfs/dbraw/zinc/64/52/83/569645283.db2.gz SULKGYNCNFVKPW-SIBVEZHUSA-N 1 0 479.596 3.689 50 0 JHAARO COc1ccc(C(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N(CC(C)C)CC(C)C)c2)cc1 ZINC000065025426 569650801 /nfs/dbraw/zinc/65/08/01/569650801.db2.gz NEQUXFHSVLWNJO-UHFFFAOYSA-N 1 0 467.614 3.506 50 0 JHAARO CC(C)(C)C(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000034830447 569663872 /nfs/dbraw/zinc/66/38/72/569663872.db2.gz PVMHVMUUFNLLIC-HSZRJFAPSA-N 1 0 457.615 3.942 50 0 JHAARO CCN(Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1ccc2c(c1)OCO2 ZINC000034836501 569665597 /nfs/dbraw/zinc/66/55/97/569665597.db2.gz GKHQXPBSANPNDE-UHFFFAOYSA-N 1 0 465.573 3.822 50 0 JHAARO CCCN(CC(=O)Nc1nc(CC(=O)NCCC[N@@H+]2CCCC[C@H]2C)cs1)C(=O)c1ccccc1 ZINC000034868719 569668142 /nfs/dbraw/zinc/66/81/42/569668142.db2.gz HFSLQEJOTPLQDD-HXUWFJFHSA-N 1 0 499.681 3.557 50 0 JHAARO COc1ccc(C2=NC3(CC[NH+](C)CC3)N=C2SCC(=O)Nc2cc(F)ccc2F)cc1 ZINC000035372783 569683268 /nfs/dbraw/zinc/68/32/68/569683268.db2.gz RDECNHQGIWLKDS-UHFFFAOYSA-N 1 0 458.534 3.968 50 0 JHAARO C[C@@H](CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cccc(Br)c1)c1ccccc1 ZINC000035421902 569692411 /nfs/dbraw/zinc/69/24/11/569692411.db2.gz AOOBKFMUFSYAOR-SFHVURJKSA-N 1 0 458.400 3.517 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)o1 ZINC000035423378 569692983 /nfs/dbraw/zinc/69/29/83/569692983.db2.gz IMJLVLZSLBIHTR-LJQANCHMSA-N 1 0 461.566 3.675 50 0 JHAARO O=C([C@H]1CCC[N@@H+]1Cc1ccccc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000070004150 569694510 /nfs/dbraw/zinc/69/45/10/569694510.db2.gz FLBHIMGHEMTZNL-JOCHJYFZSA-N 1 0 465.985 3.699 50 0 JHAARO Cc1cccc(CN2CCCn3nc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc3C2=O)c1 ZINC000035429378 569694939 /nfs/dbraw/zinc/69/49/39/569694939.db2.gz UMCIPVXCEODLLN-UHFFFAOYSA-N 1 0 471.605 3.632 50 0 JHAARO COc1ccc(C[N@@H+]2CCCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1 ZINC000070036484 569695019 /nfs/dbraw/zinc/69/50/19/569695019.db2.gz MRNHQKSZWLHNOH-JOCHJYFZSA-N 1 0 470.013 3.935 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCC[N@@H+]4CCCC[C@H]4C)CC3)[nH]c2c1 ZINC000035454093 569697409 /nfs/dbraw/zinc/69/74/09/569697409.db2.gz UWZVFKKZMPQOMG-LJQANCHMSA-N 1 0 454.615 3.800 50 0 JHAARO C[NH+](C)CCn1ccc2cc(NC(=O)CN3C(=O)NC4(CCC(C(C)(C)C)CC4)C3=O)ccc21 ZINC000078720187 569706531 /nfs/dbraw/zinc/70/65/31/569706531.db2.gz MDSXDYMNGUMYOD-UHFFFAOYSA-N 1 0 467.614 3.668 50 0 JHAARO C[NH+](C)CCn1ccc2cc(NC(=O)[C@@H]3CSCN3C(=O)c3c[nH]c4ccccc43)ccc21 ZINC000078720194 569706562 /nfs/dbraw/zinc/70/65/62/569706562.db2.gz CTVIYXCQSAPKNJ-QHCPKHFHSA-N 1 0 461.591 3.838 50 0 JHAARO O=C(CN1CCC[C@@H]1Cc1ccccc1Cl)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000084502441 569709232 /nfs/dbraw/zinc/70/92/32/569709232.db2.gz NJVOADGLFPXYGK-NHCUHLMSSA-N 1 0 453.048 3.695 50 0 JHAARO Cc1nn(CC(=O)Nc2ccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)cc2)c(C)c1Cl ZINC000085878631 569716320 /nfs/dbraw/zinc/71/63/20/569716320.db2.gz OSHFYXCQECDYFD-PZJWPPBQSA-N 1 0 458.006 3.786 50 0 biogenic JHAARO CC[C@H](C)[C@@H]1NC2(CCN(C(=O)NC(C)(C)C)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027905 569751138 /nfs/dbraw/zinc/75/11/38/569751138.db2.gz QNANRKDUCORGHA-URXFXBBRSA-N 1 0 483.701 3.798 50 0 JHAARO CCNC(=O)c1ccc(CSc2nc(COC)cc(N3CC[NH+](Cc4ccccc4)CC3)n2)o1 ZINC000036040903 569753499 /nfs/dbraw/zinc/75/34/99/569753499.db2.gz GIIPZHCMIRPBPJ-UHFFFAOYSA-N 1 0 481.622 3.580 50 0 JHAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000100164792 569754524 /nfs/dbraw/zinc/75/45/24/569754524.db2.gz CZDXXTVLUHOGFJ-ZSSMMQHUSA-N 1 0 469.516 3.755 50 0 JHAARO CCOC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2ccc(C)cc2)CC1 ZINC000036340058 569763634 /nfs/dbraw/zinc/76/36/34/569763634.db2.gz XTSCXLBFRBKKLF-RUZDIDTESA-N 1 0 490.648 3.709 50 0 JHAARO Cc1cn(Cc2ccccc2C(=O)NCC[NH+](C)C)/c(=N/C(=O)c2cccc(Cl)c2)s1 ZINC000037428390 569789789 /nfs/dbraw/zinc/78/97/89/569789789.db2.gz HUMPGYFSRLOKAW-RWEWTDSWSA-N 1 0 456.999 3.592 50 0 JHAARO Cc1ccc(S(=O)(=O)NC2=C([n+]3ccccc3)C(=O)c3c4ccccc4ccc3C2=O)cc1 ZINC000038909077 569809115 /nfs/dbraw/zinc/80/91/15/569809115.db2.gz MULKYBVMBISNAE-UHFFFAOYSA-O 1 0 455.515 3.662 50 0 JHAARO O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NC[C@@H](c1ccncc1)N1CCOCC1 ZINC000039499924 569810077 /nfs/dbraw/zinc/81/00/77/569810077.db2.gz RXGBOIYEKGIREU-XCZPVHLTSA-N 1 0 486.616 3.597 50 0 JHAARO C[NH+]1CCN(c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)cc2)CC1 ZINC000039746116 569811278 /nfs/dbraw/zinc/81/12/78/569811278.db2.gz GPKKCTLWUBGZSV-UHFFFAOYSA-N 1 0 486.544 3.770 50 0 JHAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)[C@H](CC(C)C)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000102402453 569812813 /nfs/dbraw/zinc/81/28/13/569812813.db2.gz GDRSPEDAPNAROY-MZKRTTBSSA-N 1 0 479.625 3.683 50 0 JHAARO COc1cccc([C@H](CNC(=O)c2cn(-c3ccccc3Br)nn2)[NH+]2CCCC2)c1 ZINC000040086474 569815842 /nfs/dbraw/zinc/81/58/42/569815842.db2.gz LRXFSSJQVGHFOE-NRFANRHFSA-N 1 0 470.371 3.605 50 0 JHAARO C[NH+]1CCN(CCCNc2ncc(Cl)c(-c3cc4c(cccc4C(=O)NC4CC4)s3)n2)CC1 ZINC000043171547 569838149 /nfs/dbraw/zinc/83/81/49/569838149.db2.gz BNFAYJPQCPZQND-UHFFFAOYSA-N 1 0 485.057 3.953 50 0 in-vitro JHAARO COc1cccc(C[N@H+](C[C@H](O)COC(C)(C)C)C[C@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000104983820 569848161 /nfs/dbraw/zinc/84/81/61/569848161.db2.gz FFABLSSPUXMNPR-RBBKRZOGSA-N 1 0 470.566 3.595 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000105000133 569848997 /nfs/dbraw/zinc/84/89/97/569848997.db2.gz BKIXRZUYWAJKFU-OFVILXPXSA-N 1 0 472.649 3.523 50 0 JHAARO COc1cc2c(cc1OC)[C@H](C)[N@H+](C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@@H]31)CC2 ZINC000049586688 569849099 /nfs/dbraw/zinc/84/90/99/569849099.db2.gz KVFNXTACKHFLKO-AJABSLSHSA-N 1 0 455.595 3.908 50 0 biogenic JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C[C@H](O)COC ZINC000105003231 569849308 /nfs/dbraw/zinc/84/93/08/569849308.db2.gz USIMAWVJMDFGEJ-GHTZIAJQSA-N 1 0 467.031 3.626 50 0 JHAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2cccc(CN3c4ccccc4C(=O)N4CCC[C@H]4C3=O)c2)C1 ZINC000106378379 569854138 /nfs/dbraw/zinc/85/41/38/569854138.db2.gz UZUOPSCSEHJPNP-RLWLMLJZSA-N 1 0 488.632 3.690 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)C ZINC000169681963 569870963 /nfs/dbraw/zinc/87/09/63/569870963.db2.gz IDJVGAWZGBXTDF-NFBKMPQASA-N 1 0 478.630 3.890 50 0 JHAARO Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000230201150 570046147 /nfs/dbraw/zinc/04/61/47/570046147.db2.gz PTYYGYVGYINSFO-FAODYONGSA-N 1 0 456.329 3.733 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H]1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1 ZINC000245238744 570057585 /nfs/dbraw/zinc/05/75/85/570057585.db2.gz ALYIXBQRRAZMKM-SFTDATJTSA-N 1 0 455.603 3.732 50 0 JHAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1CCCN(c2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)C1 ZINC000245343215 570067248 /nfs/dbraw/zinc/06/72/48/570067248.db2.gz IGSFJMXUABLDNA-BJKOFHAPSA-N 1 0 487.648 3.570 50 0 JHAARO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248165583 570075873 /nfs/dbraw/zinc/07/58/73/570075873.db2.gz RGZIZTOBDNFVLF-CDNOPDGFSA-N 1 0 486.355 3.742 50 0 JHAARO O=C([C@H]1COc2ccccc2O1)N1CCC([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000252499245 570082249 /nfs/dbraw/zinc/08/22/49/570082249.db2.gz RXSCUXIBEQNIHI-HSZRJFAPSA-N 1 0 475.511 3.658 50 0 JHAARO CN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21 ZINC000253412202 570097855 /nfs/dbraw/zinc/09/78/55/570097855.db2.gz QERPGEQSBGGWBZ-CNPGNWEMSA-N 1 0 472.589 3.524 50 0 biogenic JHAARO O=C(c1c(F)cccc1F)N1CCC2(C[C@H]2C(=O)N2CCN(Cc3ccccc3)CC2)CC1 ZINC000299762279 570174648 /nfs/dbraw/zinc/17/46/48/570174648.db2.gz SXWUHSWSBBFHFQ-FQEVSTJZSA-N 1 0 453.533 3.552 50 0 JHAARO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CC[NH+]1CCN(c2ccccc2F)CC1 ZINC000009089660 194524172 /nfs/dbraw/zinc/52/41/72/194524172.db2.gz FYLALNDCNJRWTI-UHFFFAOYSA-N 1 0 498.555 3.652 50 0 JHAARO CC[NH+](CC)CCCNC(=O)CSc1nc2nc(C)c(Cc3ccc(C)cc3)c(C)n2n1 ZINC000009841058 194988827 /nfs/dbraw/zinc/98/88/27/194988827.db2.gz BIOMVXOEQPZVJZ-UHFFFAOYSA-N 1 0 454.644 3.581 50 0 JHAARO CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000009953335 195035298 /nfs/dbraw/zinc/03/52/98/195035298.db2.gz UQWYNGOREPUTLZ-UHFFFAOYSA-N 1 0 473.639 3.706 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[NH2+][C@H](C)c2cccc(Cl)c2)c1 ZINC000012599908 195045033 /nfs/dbraw/zinc/04/50/33/195045033.db2.gz MUYMZLMJXADPMO-OAHLLOKOSA-N 1 0 453.992 3.668 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)/C=C/c2ccccc2)c1 ZINC000012608477 195052757 /nfs/dbraw/zinc/05/27/57/195052757.db2.gz CVJMDDAZMAHLLQ-NTCAYCPXSA-N 1 0 470.639 3.511 50 0 JHAARO CCN1CCN(C(=O)c2ccc(N3CCC([N@H+](C)CCOc4ccc(C)cc4)CC3)cc2)CC1 ZINC000012726947 195097712 /nfs/dbraw/zinc/09/77/12/195097712.db2.gz VTAFPYBIBUONAK-UHFFFAOYSA-N 1 0 464.654 3.752 50 0 JHAARO Cc1cc(Br)cc(Cl)c1OCC(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000012747015 195103159 /nfs/dbraw/zinc/10/31/59/195103159.db2.gz CKBKDYKIVFEXFS-UHFFFAOYSA-N 1 0 453.768 3.575 50 0 JHAARO O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000012774575 195119954 /nfs/dbraw/zinc/11/99/54/195119954.db2.gz CWFYJRVAGMELNX-OAQYLSRUSA-N 1 0 469.994 3.955 50 0 JHAARO CCN(CC)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCCC2)c1 ZINC000012790880 195131933 /nfs/dbraw/zinc/13/19/33/195131933.db2.gz CMBUVMQYFBGFFL-XMMPIXPASA-N 1 0 473.639 3.683 50 0 JHAARO CC[NH+](CC)CCCN1CC(=O)N2C[C@H](c3ccccc3OC)c3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000012876587 195166391 /nfs/dbraw/zinc/16/63/91/195166391.db2.gz XNJQFUPTTZKNPO-MNNSJKJDSA-N 1 0 488.632 3.940 50 0 biogenic JHAARO CC(C)[NH+](CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(C)C ZINC000012887270 195171015 /nfs/dbraw/zinc/17/10/15/195171015.db2.gz GFRGPJKUUQWLET-UHFFFAOYSA-N 1 0 498.011 3.995 50 0 JHAARO CCOC(=O)C1CC[NH+]([C@@H](c2ccccc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000020604676 195180507 /nfs/dbraw/zinc/18/05/07/195180507.db2.gz JGFQQJXIEAPMDD-DEOSSOPVSA-N 1 0 450.535 3.868 50 0 aggregator JHAARO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2c1cccc2Cl ZINC000020757172 195216376 /nfs/dbraw/zinc/21/63/76/195216376.db2.gz XAHYQSZXMCHSLW-KKPNIWNPSA-N 1 0 476.964 3.585 50 0 biogenic JHAARO O=C(CN1c2cc(Cl)ccc2Oc2ncccc2C1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020927804 195249532 /nfs/dbraw/zinc/24/95/32/195249532.db2.gz XWZPNLXVLGALSE-UHFFFAOYSA-N 1 0 454.958 3.964 50 0 JHAARO CCn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCC[N@H+](C)C4CCCCC4)C3)ccc21 ZINC000021938119 195337847 /nfs/dbraw/zinc/33/78/47/195337847.db2.gz DOVYWMXOUPYJAY-JOCHJYFZSA-N 1 0 488.698 3.833 50 0 JHAARO NC(=O)C1([NH+]2CCCCC2)CCN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1 ZINC000057427771 195341532 /nfs/dbraw/zinc/34/15/32/195341532.db2.gz RIGJCUVTUDIOKI-UHFFFAOYSA-N 1 0 475.593 3.621 50 0 JHAARO Cc1s/c(=N\C(=O)c2cccc(C)c2)n(Cc2ccccc2C(=O)NCC[NH+](C)C)c1C ZINC000095927245 129936360 /nfs/dbraw/zinc/93/63/60/129936360.db2.gz UAYVSOMINZDECP-RFBIWTDZSA-N 1 0 450.608 3.556 50 0 JHAARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000102884932 130366106 /nfs/dbraw/zinc/36/61/06/130366106.db2.gz LVJWWMCVUALAEJ-CXLKWVGHSA-N 1 0 479.964 3.651 50 0 JHAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(C(=O)OCC)cc4)c(C)c32)CC1 ZINC000033048424 519861181 /nfs/dbraw/zinc/86/11/81/519861181.db2.gz OVUXOPUZNVYKMA-UHFFFAOYSA-N 1 0 467.595 3.961 50 0 JHAARO CCCC(=O)OC[C@@H](O)C[N@H+](CCc1nc(-c2ccc(Br)cc2)no1)CC(C)C ZINC000036147337 519881009 /nfs/dbraw/zinc/88/10/09/519881009.db2.gz ZIGMDQCPUNKISC-SFHVURJKSA-N 1 0 468.392 3.704 50 0 JHAARO CCCCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc(OCC)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121221 520470062 /nfs/dbraw/zinc/47/00/62/520470062.db2.gz GENOLONITIPBOA-UHFFFAOYSA-N 1 0 488.654 3.558 50 0 JHAARO CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCC[NH+](CC)CC)c2ccccc21 ZINC000020439140 520666114 /nfs/dbraw/zinc/66/61/14/520666114.db2.gz CMZIWLUXPNJFHT-QJOMJCCJSA-N 1 0 492.620 3.907 50 0 JHAARO CCOC(=O)N1CCC(NC(=O)C2CC[NH+](Cc3nc(-c4ccc(OC)cc4)oc3C)CC2)CC1 ZINC000009731676 520925336 /nfs/dbraw/zinc/92/53/36/520925336.db2.gz RLLOKRUWZXXPEK-UHFFFAOYSA-N 1 0 484.597 3.608 50 0 JHAARO CCOC(=O)N1CCN(C(=O)[C@H]2CC23CC[NH+]([C@H](C)CCc2c[nH]c4ccccc24)CC3)CC1 ZINC000014991851 520949661 /nfs/dbraw/zinc/94/96/61/520949661.db2.gz PPZGSQSOZAFRRP-NFBKMPQASA-N 1 0 466.626 3.892 50 0 JHAARO CCOc1ccc(CCNC(=O)c2sc3ncnc(N4CC[NH+](C)CC4)c3c2C)cc1OCC ZINC000033048235 520954230 /nfs/dbraw/zinc/95/42/30/520954230.db2.gz OSKMQXBKSBSRQB-UHFFFAOYSA-N 1 0 483.638 3.521 50 0 JHAARO CCOc1ccc(Oc2ccc(S(=O)(=O)NCc3ccc(N4CCC[N@H+](C)CC4)nc3)cc2)cc1 ZINC000048367791 521183194 /nfs/dbraw/zinc/18/31/94/521183194.db2.gz QIRSYLCSWDIIME-UHFFFAOYSA-N 1 0 496.633 3.893 50 0 JHAARO CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1cc(F)cc(C(F)(F)F)c1)C2 ZINC000014542808 521664253 /nfs/dbraw/zinc/66/42/53/521664253.db2.gz FINTVFAJRZSCJZ-GOSISDBHSA-N 1 0 468.495 3.571 50 0 JHAARO CN(C)S(=O)(=O)c1cc(NCc2ccsc2)cc(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1 ZINC000014543475 521970468 /nfs/dbraw/zinc/97/04/68/521970468.db2.gz MEIZCTOAWNSVKR-WMZHIEFXSA-N 1 0 490.695 3.605 50 0 JHAARO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2cc(Br)ccc2Cl)c1 ZINC000016189154 522082123 /nfs/dbraw/zinc/08/21/23/522082123.db2.gz FRKUJCGSWZJCCU-UHFFFAOYSA-N 1 0 466.763 3.893 50 0 JHAARO COc1cc(C)c(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1C ZINC000014993808 522194594 /nfs/dbraw/zinc/19/45/94/522194594.db2.gz NVAWACSKFIXXLM-OAQYLSRUSA-N 1 0 461.610 3.772 50 0 JHAARO CCc1nn(CC(=O)NCCC[N@H+](Cc2ccccc2)C(C)C)c(=O)c2cc3sccc3n21 ZINC000004101513 522701888 /nfs/dbraw/zinc/70/18/88/522701888.db2.gz NSRTZHOKHTYSLJ-UHFFFAOYSA-N 1 0 465.623 3.690 50 0 JHAARO CC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)CC1CC1 ZINC000036309315 522808647 /nfs/dbraw/zinc/80/86/47/522808647.db2.gz HVTACURRZDTDQP-CVDCTZTESA-N 1 0 458.624 3.744 50 0 JHAARO COc1cc(OC)c(OC)cc1CNC(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023290591 522824951 /nfs/dbraw/zinc/82/49/51/522824951.db2.gz VIXYYDCMTUTLRY-UHFFFAOYSA-N 1 0 489.616 3.736 50 0 JHAARO COc1cc2cc(C(=O)N3CCN(c4cc(C)[nH+]c5ccccc54)CC3)c(=O)oc2cc1OC ZINC000008636852 523056259 /nfs/dbraw/zinc/05/62/59/523056259.db2.gz GDJLUXLMFDYWLP-UHFFFAOYSA-N 1 0 459.502 3.629 50 0 JHAARO CC[C@H]1CN(C(=O)N2CCC(C(=O)NCCC[NH+]3CCCCCC3)CC2)c2ccccc2O1 ZINC000020489450 523230130 /nfs/dbraw/zinc/23/01/30/523230130.db2.gz ZVAJDEPZVSHUCY-QFIPXVFZSA-N 1 0 456.631 3.878 50 0 JHAARO CO[C@@H](C(=O)N1CCc2c(cc(-c3ccncc3)c(=O)n2CC[NH+]2CCCCC2)C1)c1ccccc1 ZINC000014732913 523319445 /nfs/dbraw/zinc/31/94/45/523319445.db2.gz YYORYMGWVWGIDO-HHHXNRCGSA-N 1 0 486.616 3.669 50 0 JHAARO COc1ccc(-n2nc(C)c3sc(N(C)CC(=O)NCCC[NH+]4CCCCCC4)nc32)cc1 ZINC000065293958 523344668 /nfs/dbraw/zinc/34/46/68/523344668.db2.gz FRZKWCLNIDAPMF-UHFFFAOYSA-N 1 0 470.643 3.618 50 0 JHAARO COCCN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3cn(C)c4ccccc34)CC2)C1=O ZINC000014743397 523801136 /nfs/dbraw/zinc/80/11/36/523801136.db2.gz GLXFWGPQAINPDS-UHFFFAOYSA-N 1 0 474.605 3.666 50 0 JHAARO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+]([C@H](C)CCc1c[nH]c3ccccc13)CC2 ZINC000014733487 523803554 /nfs/dbraw/zinc/80/35/54/523803554.db2.gz JRLCYKPTJPOVRE-OAQYLSRUSA-N 1 0 489.620 3.829 50 0 JHAARO COc1ccc(CC[N@H+](C)Cc2cc(I)c(O)c(OC)c2)cc1OC ZINC000016663068 523941250 /nfs/dbraw/zinc/94/12/50/523941250.db2.gz HPCNNQHJCOHWCT-UHFFFAOYSA-N 1 0 457.308 3.697 50 0 JHAARO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](C[C@H](C)Cc2ccc4c(c2)OCO4)CC3)cc1 ZINC000014744517 523944386 /nfs/dbraw/zinc/94/43/86/523944386.db2.gz INKDCMHBPQRPRE-HXUWFJFHSA-N 1 0 493.604 3.574 50 0 JHAARO CC[C@H](C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1 ZINC000033033992 523997529 /nfs/dbraw/zinc/99/75/29/523997529.db2.gz NFSVDCBNIPNUIP-IBGZPJMESA-N 1 0 472.655 3.624 50 0 JHAARO CCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3F)ccc2N2CC[NH2+]CC2)cc1 ZINC000033034401 524017240 /nfs/dbraw/zinc/01/72/40/524017240.db2.gz QIFFQDSJUXPUST-UHFFFAOYSA-N 1 0 496.608 3.529 50 0 JHAARO CCc1ccc([C@H](CNC(=O)CCc2nc(-c3ccc(OC)c(OC)c3)no2)[NH+](C)C)cc1 ZINC000022684189 524049209 /nfs/dbraw/zinc/04/92/09/524049209.db2.gz KGMBYLZGVMAUII-FQEVSTJZSA-N 1 0 452.555 3.668 50 0 JHAARO C[C@H]1CCC[N@H+](CCCNC(=O)CCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)C1 ZINC000033062183 524088149 /nfs/dbraw/zinc/08/81/49/524088149.db2.gz AHPKWUYPELCWKX-HNNXBMFYSA-N 1 0 450.008 3.615 50 0 JHAARO Cc1ccc(C)c(CN(Cc2nc(C(=O)NCC[NH+](C)C)co2)Cc2ccc3c(c2)OCO3)c1 ZINC000036065893 524097861 /nfs/dbraw/zinc/09/78/61/524097861.db2.gz CDNXQUBVPWCFOQ-UHFFFAOYSA-N 1 0 464.566 3.514 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O ZINC000008610984 524099609 /nfs/dbraw/zinc/09/96/09/524099609.db2.gz JAXNZKQCFJRUDU-OAQYLSRUSA-N 1 0 471.605 3.780 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)C3CCN(c4nc5ccccc5[nH]4)CC3)CC2)c1 ZINC000033071059 524125144 /nfs/dbraw/zinc/12/51/44/524125144.db2.gz XNQPSMJIJUPQRG-UHFFFAOYSA-N 1 0 474.653 3.725 50 0 JHAARO Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@H](O)COC(C)C)C2CC2)c1 ZINC000036309474 524764849 /nfs/dbraw/zinc/76/48/49/524764849.db2.gz ATNLTCLREMWZCW-URXFXBBRSA-N 1 0 472.651 3.812 50 0 JHAARO C[C@H]1Cc2cc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc2N1C(=O)C1CCC1 ZINC000021871101 524982092 /nfs/dbraw/zinc/98/20/92/524982092.db2.gz CCXXFQAELPMGGI-IBGZPJMESA-N 1 0 467.635 3.707 50 0 JHAARO Cc1ccc(NC(=O)N2CC(=O)N(CC(=O)NCC[N@@H+](C)C3CCCCC3)c3ccccc32)cc1 ZINC000064971493 525117020 /nfs/dbraw/zinc/11/70/20/525117020.db2.gz SYQSHDRUPWHFRX-UHFFFAOYSA-N 1 0 477.609 3.761 50 0 JHAARO C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CC[N@@H+](Cc1cc3ccccc3s1)CC2 ZINC000014957209 525120021 /nfs/dbraw/zinc/12/00/21/525120021.db2.gz URZXAHOUMQALDF-GOSISDBHSA-N 1 0 461.591 3.807 50 0 JHAARO Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCc3ccccc3)C[N@H+](Cc3ccc(O)cc3)C2)cn1 ZINC000014741898 525439582 /nfs/dbraw/zinc/43/95/82/525439582.db2.gz HYTOTCKLBHNWJK-LOSJGSFVSA-N 1 0 459.590 3.972 50 0 JHAARO CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1C[C@H](O)C[NH+]1CCCC1 ZINC000012525281 525590911 /nfs/dbraw/zinc/59/09/11/525590911.db2.gz XXRQZRXGTQDFHR-IRLDBZIGSA-N 1 0 452.624 3.717 50 0 JHAARO COc1ccc2ccccc2c1C[NH2+][C@@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1 ZINC000014747306 525653676 /nfs/dbraw/zinc/65/36/76/525653676.db2.gz AZIBBFCFQZDWFN-OAQYLSRUSA-N 1 0 476.621 3.820 50 0 JHAARO C[C@@]1(C(=O)NC2CCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CCC[NH+]1CCCCC1 ZINC000021864134 525790320 /nfs/dbraw/zinc/79/03/20/525790320.db2.gz YYNZMTLFUOTRHB-SANMLTNESA-N 1 0 452.599 3.897 50 0 JHAARO Cc1ccc(-n2c(=O)c3sccc3nc2N2CCC[C@@H](C(=O)NCC[NH+]3CCCCC3)C2)cc1 ZINC000033302520 525895602 /nfs/dbraw/zinc/89/56/02/525895602.db2.gz RUKIUHCFXPWQCN-HXUWFJFHSA-N 1 0 479.650 3.574 50 0 JHAARO COc1cccc(C[NH2+]CCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl ZINC000008590853 526016186 /nfs/dbraw/zinc/01/61/86/526016186.db2.gz PVLAYILHXSAUPN-UHFFFAOYSA-N 1 0 454.383 3.986 50 0 JHAARO C[C@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000035459765 526034143 /nfs/dbraw/zinc/03/41/43/526034143.db2.gz LFPLYEIBJWNHGF-IBGZPJMESA-N 1 0 475.680 3.566 50 0 JHAARO Cc1ccc(C(=O)N(C)CCc2noc(-c3ccc(C(=O)NCCC[NH+]4CCCC4)cc3)n2)cc1 ZINC000033273549 526058973 /nfs/dbraw/zinc/05/89/73/526058973.db2.gz DQFXMQBNAUYQRL-UHFFFAOYSA-N 1 0 475.593 3.575 50 0 JHAARO Cc1ccc2c(c1)[C@@]1([NH2+][C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]31)C(=O)N2 ZINC000015972675 526196074 /nfs/dbraw/zinc/19/60/74/526196074.db2.gz GMLSCHCUVBEPDH-TUAOVVRQSA-N 1 0 490.563 3.952 50 0 JHAARO Cc1ccc(C(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N(CC(C)C)CC(C)C)c2)cc1 ZINC000035514079 526227378 /nfs/dbraw/zinc/22/73/78/526227378.db2.gz LRORMGMVAKUAIB-UHFFFAOYSA-N 1 0 451.615 3.806 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccccc3)s2)c1 ZINC000033027261 526250586 /nfs/dbraw/zinc/25/05/86/526250586.db2.gz CRJPDWLWSVAUPY-SFHVURJKSA-N 1 0 479.606 3.974 50 0 JHAARO Cc1ccc2[nH]c(N3CCC[C@H](C(=O)NCCC[NH+]4CCN(c5ccc(F)cc5)CC4)C3)nc2c1 ZINC000033072145 526251916 /nfs/dbraw/zinc/25/19/16/526251916.db2.gz DEPDPSDPFDQPPW-NRFANRHFSA-N 1 0 478.616 3.555 50 0 JHAARO O[C@H](COc1ccc(Br)cc1Br)C[NH+]1CCN(c2ccccc2)CC1 ZINC000012420367 526288675 /nfs/dbraw/zinc/28/86/75/526288675.db2.gz IIDVNTWRZLFZCB-KRWDZBQOSA-N 1 0 470.205 3.774 50 0 JHAARO O=C([C@@H]1CC(=O)Nc2ccccc21)N1CCOc2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2C1 ZINC000014979430 526456800 /nfs/dbraw/zinc/45/68/00/526456800.db2.gz ZXKAOBXBFLFJQA-AREMUKBSSA-N 1 0 496.611 3.856 50 0 JHAARO O=C(NC[C@H]1COCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc2o1 ZINC000014971121 526624860 /nfs/dbraw/zinc/62/48/60/526624860.db2.gz DJZJUGDWCQRHLG-QFIPXVFZSA-N 1 0 484.980 3.715 50 0 JHAARO O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000021882504 526654929 /nfs/dbraw/zinc/65/49/29/526654929.db2.gz CEGYLAWBOXPJOT-UHFFFAOYSA-N 1 0 464.635 3.967 50 0 JHAARO O=C1N(Cc2ccccc2)C(=O)C2(CC[NH+](Cc3ccc(CO)o3)CC2)N1CCc1ccccc1 ZINC000014742613 527038105 /nfs/dbraw/zinc/03/81/05/527038105.db2.gz NASKYSJPZAEFHE-UHFFFAOYSA-N 1 0 473.573 3.814 50 0 JHAARO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](Cc3ccncc3)CC2)N1CCc1ccccc1 ZINC000014740727 527039533 /nfs/dbraw/zinc/03/95/33/527039533.db2.gz XLALHPASJQZZIJ-UHFFFAOYSA-N 1 0 455.562 3.518 50 0 JHAARO Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]Cc2ccccc2OC(F)(F)F)C4)cn1 ZINC000014989393 527240982 /nfs/dbraw/zinc/24/09/82/527240982.db2.gz POIFELBVNBTTEC-MRXNPFEDSA-N 1 0 489.523 3.786 50 0 JHAARO O=c1[nH]c(C[N@@H+](C[C@@H](O)COCc2ccco2)C2CCCCC2)nc2sc3c(c21)CCC3 ZINC000036159826 527436305 /nfs/dbraw/zinc/43/63/05/527436305.db2.gz POEPDXNZZLOQLO-QGZVFWFLSA-N 1 0 457.596 3.779 50 0 JHAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H]([NH2+]Cc1nc3ccccc3s1)C2 ZINC000014747151 527543577 /nfs/dbraw/zinc/54/35/77/527543577.db2.gz YGRGQDJXXFMZLA-IBGZPJMESA-N 1 0 457.603 3.875 50 0 JHAARO O=C1Nc2ccccc2[C@]12[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000002409557 554190891 /nfs/dbraw/zinc/19/08/91/554190891.db2.gz SQXMXBQFMSZHIC-SUWCGCSTSA-N 1 0 475.854 3.790 50 0 JHAARO CCOc1cc(C[NH2+]CCSc2nnnn2C)cc(Br)c1OCc1ccccc1F ZINC000002877969 554400006 /nfs/dbraw/zinc/40/00/06/554400006.db2.gz GVTRMONEEFLKOO-UHFFFAOYSA-N 1 0 496.406 3.971 50 0 JHAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)CCc1c(C)c2c(OC)cc3c(c2oc1=O)CCC(C)(C)O3 ZINC000008765341 554665803 /nfs/dbraw/zinc/66/58/03/554665803.db2.gz TZVMAFBBUDTGTC-QGZVFWFLSA-N 1 0 456.583 3.747 50 0 biogenic JHAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2C)c1 ZINC000008876775 554771889 /nfs/dbraw/zinc/77/18/89/554771889.db2.gz AIKVBGXCLPSXDK-WEVXLUSXSA-N 1 0 469.607 3.838 50 0 biogenic JHAARO CC[N@@H+]1CCC[C@H]1CNC(=O)Cn1ncc2c3ccccc3n(Cc3c(C)cc(C)cc3C)c2c1=O ZINC000008933292 554827094 /nfs/dbraw/zinc/82/70/94/554827094.db2.gz WZBJOTRFBLKGCG-QFIPXVFZSA-N 1 0 485.632 3.925 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncc2c(C)n(Cc3ccccc3)c(C)c2c1=O ZINC000008965387 554839908 /nfs/dbraw/zinc/83/99/08/554839908.db2.gz MYSBWSLDZYCFMV-QHCPKHFHSA-N 1 0 463.626 3.634 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)[NH+](C)C)cc1OC ZINC000009112577 554899927 /nfs/dbraw/zinc/89/99/27/554899927.db2.gz OBQFJISKUQDAPX-QHCPKHFHSA-N 1 0 497.617 3.562 50 0 JHAARO COc1ccc([S@@](=O)Cc2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)o2)cc1 ZINC000009115716 554902620 /nfs/dbraw/zinc/90/26/20/554902620.db2.gz ZTQNMLXQJCXNRX-JGCGQSQUSA-N 1 0 452.576 3.990 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)[NH+]2CCCC2)cc1 ZINC000009127789 554923357 /nfs/dbraw/zinc/92/33/57/554923357.db2.gz UMOBMKQGMKEBDC-DEOSSOPVSA-N 1 0 485.650 3.745 50 0 JHAARO CCCC[N@H+](CCCNC(=O)[C@@H]1CCCN(c2ncnc3onc(C)c32)C1)Cc1ccccc1 ZINC000009267785 555043121 /nfs/dbraw/zinc/04/31/21/555043121.db2.gz SZQAZAPYGGTPKX-JOCHJYFZSA-N 1 0 464.614 3.951 50 0 JHAARO COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NC[C@@H]1CC[N@H+](Cc2ccc(C)cc2)C1 ZINC000009268888 555044298 /nfs/dbraw/zinc/04/42/98/555044298.db2.gz HXAGVQSQYIVASC-FQEVSTJZSA-N 1 0 455.580 3.767 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)CN3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc2)CC1 ZINC000009368340 555131164 /nfs/dbraw/zinc/13/11/64/555131164.db2.gz YSWCXFNUDOYGJS-XMMPIXPASA-N 1 0 464.610 3.765 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1Cc1ccc(CNC(=O)CCc2nnc3ccc(N4CCCCC4)nn32)o1 ZINC000009431123 555199769 /nfs/dbraw/zinc/19/97/69/555199769.db2.gz NQXMTZYNQOOUOR-FQEVSTJZSA-N 1 0 479.629 3.721 50 0 JHAARO C[NH+](C)C1(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CCCCC1 ZINC000009512408 555302364 /nfs/dbraw/zinc/30/23/64/555302364.db2.gz OJAAUDHYFVXWPJ-UHFFFAOYSA-N 1 0 487.622 3.643 50 0 JHAARO CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000009638983 555348017 /nfs/dbraw/zinc/34/80/17/555348017.db2.gz KYZOTFJUVVEHEF-JOCHJYFZSA-N 1 0 459.612 3.800 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Cc1ccccc1 ZINC000009670337 555386920 /nfs/dbraw/zinc/38/69/20/555386920.db2.gz YDYUKAYJHWEGCZ-FQEVSTJZSA-N 1 0 498.476 3.683 50 0 JHAARO COc1ccc(NC(=O)C[N@H+](C)[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCCC1 ZINC000009593763 555409254 /nfs/dbraw/zinc/40/92/54/555409254.db2.gz KQZKVJSWZONYFR-JOCHJYFZSA-N 1 0 471.623 3.818 50 0 JHAARO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)C[NH2+]C[C@H]3CCCO3)cc21 ZINC000009601958 555427796 /nfs/dbraw/zinc/42/77/96/555427796.db2.gz WIOXTSFLNUUGEO-JTHBVZDNSA-N 1 0 466.578 3.932 50 0 JHAARO O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000009817676 555522506 /nfs/dbraw/zinc/52/25/06/555522506.db2.gz OBQQXVSSEBPGQQ-OAQYLSRUSA-N 1 0 461.653 3.880 50 0 JHAARO O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)NCCC[NH+]1CCCCCC1 ZINC000009823138 555524729 /nfs/dbraw/zinc/52/47/29/555524729.db2.gz UYNPQTQVVKSEAZ-UHFFFAOYSA-N 1 0 489.595 3.921 50 0 JHAARO COC(=O)c1ccc(CN2CC[C@@H](N3CC[NH+]([C@@H]4CCc5ccccc5C4)CC3)CCC2=O)cc1 ZINC000019938882 555557253 /nfs/dbraw/zinc/55/72/53/555557253.db2.gz TVZFFLROFCOLCE-RRPNLBNLSA-N 1 0 475.633 3.529 50 0 JHAARO CC[NH+](CC)CCNC(=O)CCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000009907297 555564175 /nfs/dbraw/zinc/56/41/75/555564175.db2.gz CSMPDFPCXJFZHA-UHFFFAOYSA-N 1 0 464.654 3.549 50 0 JHAARO Cc1nonc1C[NH2+][C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 ZINC000019958490 555572479 /nfs/dbraw/zinc/57/24/79/555572479.db2.gz DFNFPEQZKOSUIE-OAHLLOKOSA-N 1 0 475.496 3.864 50 0 JHAARO CC[NH+](CC)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2cc3c(cc2s1)OCCO3 ZINC000010066959 555614388 /nfs/dbraw/zinc/61/43/88/555614388.db2.gz YBYRPYJBHWKJEC-OAQYLSRUSA-N 1 0 469.563 3.582 50 0 JHAARO Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)[NH+]3CCCCC3)CC2)c1C ZINC000010133434 555635764 /nfs/dbraw/zinc/63/57/64/555635764.db2.gz BLKDAGHMYHTFIU-UHFFFAOYSA-N 1 0 463.688 3.702 50 0 JHAARO COc1cccc([C@H](CNC(=O)C2CCN(c3ncnc4sc(C)c(C)c43)CC2)[NH+](C)C)c1 ZINC000010139196 555636159 /nfs/dbraw/zinc/63/61/59/555636159.db2.gz JGESXTKDIJFLOY-NRFANRHFSA-N 1 0 467.639 3.952 50 0 JHAARO CCNC(=O)C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000013879926 555638454 /nfs/dbraw/zinc/63/84/54/555638454.db2.gz KDHFOQDIKSDQMN-XMMPIXPASA-N 1 0 496.652 3.609 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3ccc4c(c3)nc3n(c4=O)CCCCC3)C[C@H]2C)c1 ZINC000020105299 555638678 /nfs/dbraw/zinc/63/86/78/555638678.db2.gz PTFUOMLHRCIIIB-JOCHJYFZSA-N 1 0 487.648 3.762 50 0 JHAARO CC[NH+](CC)C[C@H](C)CNC(=O)CSc1nc2nc(C)c(Cc3ccc(C)cc3)c(C)n2n1 ZINC000020116704 555654240 /nfs/dbraw/zinc/65/42/40/555654240.db2.gz QNXDEXGKQXUEDV-GOSISDBHSA-N 1 0 468.671 3.827 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)N3CCN(c4ccccc4F)CC3)cc12 ZINC000020153692 555672983 /nfs/dbraw/zinc/67/29/83/555672983.db2.gz RUDKEFRPEJTHHU-UHFFFAOYSA-N 1 0 478.641 3.953 50 0 JHAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000014068480 555677184 /nfs/dbraw/zinc/67/71/84/555677184.db2.gz OONLPEFDZXGCEW-UHFFFAOYSA-N 1 0 483.625 3.671 50 0 JHAARO CCCC[NH+](CCCC)CCNC(=O)C[S@@](=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C ZINC000020241753 555737316 /nfs/dbraw/zinc/73/73/16/555737316.db2.gz BWCYARAVWGQOHI-UUWRZZSWSA-N 1 0 493.670 3.934 50 0 JHAARO CCCC[NH+](CCCC)CCNC(=O)C[S@](=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C ZINC000020241755 555737347 /nfs/dbraw/zinc/73/73/47/555737347.db2.gz BWCYARAVWGQOHI-UMSFTDKQSA-N 1 0 493.670 3.934 50 0 JHAARO C[C@@H]1C[N@@H+](CCCNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@H](C)O1 ZINC000014244746 555746873 /nfs/dbraw/zinc/74/68/73/555746873.db2.gz XDKHONBHZVDYDK-GASCZTMLSA-N 1 0 462.944 3.586 50 0 JHAARO Cc1nc2ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N3CC[NH+](C4CCCCC4)CC3)cc2s1 ZINC000020285460 555754444 /nfs/dbraw/zinc/75/44/44/555754444.db2.gz UFEYOEFWYZMWIY-QFIPXVFZSA-N 1 0 492.711 3.775 50 0 JHAARO Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CC[NH+]2CCN(c4ccccn4)CC2)n3C)c1 ZINC000020533647 555805198 /nfs/dbraw/zinc/80/51/98/555805198.db2.gz XCJPJGRAQMWXSA-UHFFFAOYSA-N 1 0 484.604 3.659 50 0 JHAARO CCn1nc(C)c(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCN(Cc4cccs4)CC3)CC2)c1C ZINC000011783819 555814918 /nfs/dbraw/zinc/81/49/18/555814918.db2.gz BXEKLLRUZNMLPM-HSZRJFAPSA-N 1 0 455.672 3.528 50 0 JHAARO O=C(CCc1cccnc1)N1CCOc2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2C1 ZINC000011785640 555818330 /nfs/dbraw/zinc/81/83/30/555818330.db2.gz FREGDUXEGJNQBU-UHFFFAOYSA-N 1 0 456.590 3.758 50 0 JHAARO COc1ccc(C[N@H+]2C[C@H](C(=O)N3CCCC3)C[C@H](COc3ccc(C)nc3)C2)cc1OC ZINC000014531290 555818740 /nfs/dbraw/zinc/81/87/40/555818740.db2.gz BIHXSVRAICUOMJ-FCHUYYIVSA-N 1 0 453.583 3.547 50 0 JHAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCc2ccc(F)cc2)C[N@@H+](Cc2ccncc2)C1 ZINC000014532728 555820536 /nfs/dbraw/zinc/82/05/36/555820536.db2.gz VCQRUOHPJDEEHY-LEWJYISDSA-N 1 0 464.516 3.753 50 0 JHAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+][C@@H](C)Cc4cccs4)CC3)cc2)CC1 ZINC000011787777 555821903 /nfs/dbraw/zinc/82/19/03/555821903.db2.gz FSAGJILWOJXYAA-FQEVSTJZSA-N 1 0 484.666 3.852 50 0 JHAARO CC(C)Oc1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 ZINC000011813887 555829129 /nfs/dbraw/zinc/82/91/29/555829129.db2.gz MVCXSUQYTAQZDZ-NRFANRHFSA-N 1 0 461.610 3.934 50 0 JHAARO C[N@@H+]1CCC[C@@H](CNC(=O)c2cc(NC[C@H]3CC=CCC3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000014539574 555829289 /nfs/dbraw/zinc/82/92/89/555829289.db2.gz FKMZUGRADZPTIS-PMACEKPBSA-N 1 0 476.687 3.603 50 0 JHAARO CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([N@H+](C)Cc1nc3ccccc3s1)C2 ZINC000014539586 555829666 /nfs/dbraw/zinc/82/96/66/555829666.db2.gz YOUVRGDWRXRIJQ-GOSISDBHSA-N 1 0 467.639 3.611 50 0 JHAARO Cc1nc(-c2ccccc2)[nH]c1C(=O)N1CCC[C@H](CCC(=O)N(C)C2CC[NH+](C)CC2)C1 ZINC000011819159 555831221 /nfs/dbraw/zinc/83/12/21/555831221.db2.gz CDVBMAXWDJYEHO-HXUWFJFHSA-N 1 0 451.615 3.570 50 0 JHAARO CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2 ZINC000014541495 555832060 /nfs/dbraw/zinc/83/20/60/555832060.db2.gz KTTJYWZVDUHPMF-HSZRJFAPSA-N 1 0 464.654 3.970 50 0 JHAARO CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH+]1CCN(c3ccccc3OCC)CC1)C2 ZINC000014542222 555833067 /nfs/dbraw/zinc/83/30/67/555833067.db2.gz PSMCQCUFJHEMRU-NRFANRHFSA-N 1 0 497.709 3.560 50 0 JHAARO COc1cccc(OC[C@@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c1 ZINC000011847287 555834934 /nfs/dbraw/zinc/83/49/34/555834934.db2.gz UXEFRWPQRRAVAY-NRFANRHFSA-N 1 0 474.557 3.596 50 0 JHAARO Cc1oc(-c2cccc(NC(=O)[C@H]3CCC[N@@H+](C)C3)c2)nc1CNC(=O)Cc1ccc2c(c1)OCO2 ZINC000011881013 555849332 /nfs/dbraw/zinc/84/93/32/555849332.db2.gz AXDIEZGHEJSARW-FQEVSTJZSA-N 1 0 490.560 3.518 50 0 JHAARO COCc1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cnn1-c1nccc(-c2cccs2)n1 ZINC000011910426 555857683 /nfs/dbraw/zinc/85/76/83/555857683.db2.gz WDFFRVMXUQNIIG-UHFFFAOYSA-N 1 0 488.617 3.932 50 0 JHAARO C[C@@H](CNC(=O)Cn1cnc2ccccc21)Oc1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000011913076 555862822 /nfs/dbraw/zinc/86/28/22/555862822.db2.gz BFEQNIWZDFWXHH-QHCPKHFHSA-N 1 0 483.616 3.942 50 0 JHAARO Cc1cccc(C[NH2+]C2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)n1 ZINC000011973488 555874890 /nfs/dbraw/zinc/87/48/90/555874890.db2.gz MKIUPGSXNQLASD-UHFFFAOYSA-N 1 0 458.562 3.807 50 0 JHAARO O=C(C[NH+]1CCC(C(=O)N2CCOCC2)CC1)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000015297820 555893695 /nfs/dbraw/zinc/89/36/95/555893695.db2.gz WJELAFZKXAGWHM-UHFFFAOYSA-N 1 0 497.655 3.694 50 0 JHAARO Cc1cc(=O)c(C(=O)NCC[C@H]2CCC[N@H+]2C)c(CCc2ccccc2)n1Cc1ccncc1 ZINC000012097358 555904861 /nfs/dbraw/zinc/90/48/61/555904861.db2.gz LUTZIFNFNPRNEH-XMMPIXPASA-N 1 0 458.606 3.599 50 0 JHAARO Cc1nc(C(=O)NC[C@H]2CCC3(CC[NH+](Cc4cc5c(cc4Cl)OCO5)CC3)O2)cs1 ZINC000012099563 555907003 /nfs/dbraw/zinc/90/70/03/555907003.db2.gz CFVVEXHXVAEIHI-MRXNPFEDSA-N 1 0 463.987 3.777 50 0 JHAARO Cc1cc(=O)c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000012191256 555938506 /nfs/dbraw/zinc/93/85/06/555938506.db2.gz BTZMJCMHPKRMDH-XMMPIXPASA-N 1 0 487.600 3.700 50 0 JHAARO COc1ccc(OC)c(NC(=O)N(CCC[NH+]2CCC(C)CC2)C2CCN(C(C)=O)CC2)c1 ZINC000015679789 555946838 /nfs/dbraw/zinc/94/68/38/555946838.db2.gz TYRRPGBMJLDLBW-UHFFFAOYSA-N 1 0 460.619 3.671 50 0 JHAARO CCn1cc(C(=O)NCCC2CC[NH+](Cc3ccccc3)CC2)c(=O)c2cc3c(cc21)OCO3 ZINC000012323004 555952753 /nfs/dbraw/zinc/95/27/53/555952753.db2.gz PKARDJOAYLQAEK-UHFFFAOYSA-N 1 0 461.562 3.782 50 0 JHAARO C[C@@H]1CSc2ccc(S(=O)(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)cc2NC1=O ZINC000015731194 555973934 /nfs/dbraw/zinc/97/39/34/555973934.db2.gz NTPWHBQPOAYFGA-MRXNPFEDSA-N 1 0 477.627 3.697 50 0 JHAARO COc1ccccc1CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)CS2 ZINC000015731225 555974431 /nfs/dbraw/zinc/97/44/31/555974431.db2.gz ICHUYQSTGNTGOG-KRWDZBQOSA-N 1 0 489.663 3.661 50 0 JHAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)C1CCN(c2nc3cccnc3s2)CC1 ZINC000015770267 555988615 /nfs/dbraw/zinc/98/86/15/555988615.db2.gz JYNCBZWNFYXVGH-UHFFFAOYSA-N 1 0 463.651 3.979 50 0 JHAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1cnn(-c2cccc(F)c2)c1-n1cccc1 ZINC000022937303 555990283 /nfs/dbraw/zinc/99/02/83/555990283.db2.gz VWDIFXYYSDMFQR-UHFFFAOYSA-N 1 0 486.595 3.740 50 0 JHAARO OCC[NH+]1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)CC1 ZINC000022956653 555993516 /nfs/dbraw/zinc/99/35/16/555993516.db2.gz IGHSNESWYQWJKG-UHFFFAOYSA-N 1 0 478.394 3.964 50 0 JHAARO COC(=O)c1sc2nc(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)[nH]c(=O)c2c1C ZINC000023248732 556034493 /nfs/dbraw/zinc/03/44/93/556034493.db2.gz IEEUUUXUZVQMCQ-UHFFFAOYSA-N 1 0 488.613 3.987 50 0 JHAARO COc1cc(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)ccc1OCc1ccccc1Cl ZINC000023254249 556035661 /nfs/dbraw/zinc/03/56/61/556035661.db2.gz BGJYBIJPMAUUFL-UHFFFAOYSA-N 1 0 458.002 3.781 50 0 JHAARO COC(=O)CC[C@H]1CN(Cc2cccc(F)c2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000023338547 556047732 /nfs/dbraw/zinc/04/77/32/556047732.db2.gz JDUPVUDBTHFAIH-LADGPHEKSA-N 1 0 469.601 3.800 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016010268 556109810 /nfs/dbraw/zinc/10/98/10/556109810.db2.gz VJQHKCKUOBNWGP-CMCWBKRRSA-N 1 0 469.463 3.699 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)Cc2ccc(C)c(C)c2)c1 ZINC000024050483 556118243 /nfs/dbraw/zinc/11/82/43/556118243.db2.gz LGICRQJAACGCHK-UHFFFAOYSA-N 1 0 486.682 3.657 50 0 JHAARO COc1cc2c(cc1OC)[C@H](C)[N@H+](C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@H](O)[C@@H]31)CC2 ZINC000016036950 556119579 /nfs/dbraw/zinc/11/95/79/556119579.db2.gz KVFNXTACKHFLKO-CXVDLYJHSA-N 1 0 455.595 3.908 50 0 biogenic JHAARO Cc1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCCCC3 ZINC000012932668 556148818 /nfs/dbraw/zinc/14/88/18/556148818.db2.gz OIHOSFMEYFVYEM-UHFFFAOYSA-N 1 0 450.608 3.887 50 0 JHAARO O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCC1)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 ZINC000024836120 556159073 /nfs/dbraw/zinc/15/90/73/556159073.db2.gz BKEUUCQPUHKTQV-BDTNDASRSA-N 1 0 476.017 3.575 50 0 JHAARO COc1ccc([C@@H](CNC(=O)CSc2nnc(-c3ccco3)n2C)[NH+]2CCCCC2)cc1 ZINC000013021557 556211801 /nfs/dbraw/zinc/21/18/01/556211801.db2.gz BAXZKPOKPDVIGX-LJQANCHMSA-N 1 0 455.584 3.519 50 0 JHAARO CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C ZINC000026620166 556258102 /nfs/dbraw/zinc/25/81/02/556258102.db2.gz FACOVBNKONRYAS-JOCHJYFZSA-N 1 0 475.058 3.890 50 0 JHAARO COc1ccc(OC)c(-c2ccc(C(=O)NCc3ccccc3F)c(N3CC[NH+](C)CC3)n2)c1 ZINC000019143869 556331711 /nfs/dbraw/zinc/33/17/11/556331711.db2.gz GCCHCYJEVQTNRL-UHFFFAOYSA-N 1 0 464.541 3.587 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)[NH+]2CCCC2)cc1 ZINC000013121193 556336519 /nfs/dbraw/zinc/33/65/19/556336519.db2.gz GWNZHHMMHIQAQE-AREMUKBSSA-N 1 0 493.629 3.741 50 0 JHAARO CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C=C12 ZINC000019370033 556346575 /nfs/dbraw/zinc/34/65/75/556346575.db2.gz ZGWLOBCQHKCSSG-QTPICFERSA-N 1 0 450.579 3.767 50 0 biogenic JHAARO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@@H](C)N1CC[NH+](C2CCCCC2)CC1 ZINC000019372485 556347364 /nfs/dbraw/zinc/34/73/64/556347364.db2.gz AYLOKHVPAXGQAA-OAHLLOKOSA-N 1 0 491.430 3.994 50 0 JHAARO COCCNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2cccc(OCc3ccccc3)c2)CN1C1Cc2ccccc2C1 ZINC000019745031 556365920 /nfs/dbraw/zinc/36/59/20/556365920.db2.gz CAXZXKNNJPSHQY-OFSOJUDTSA-N 1 0 499.655 3.728 50 0 JHAARO CC[NH+](CC)[C@H](CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)Cc1ccccc1 ZINC000031657768 556401218 /nfs/dbraw/zinc/40/12/18/556401218.db2.gz CKDHXTGMFIOHHL-IBGZPJMESA-N 1 0 476.547 3.762 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2c[nH]nc2-c2ccc3c(c2)OCCO3)[NH+]2CCCCC2)cc1 ZINC000032903749 556530219 /nfs/dbraw/zinc/53/02/19/556530219.db2.gz FFWWRTUOXCENFU-QFIPXVFZSA-N 1 0 462.550 3.814 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)[NH+](C)C)cc1 ZINC000032960903 556577297 /nfs/dbraw/zinc/57/72/97/556577297.db2.gz RPDDBCOBMDUWPU-AREMUKBSSA-N 1 0 493.629 3.869 50 0 JHAARO COc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3cc(OC)c(OC)c(OC)c3)nc21 ZINC000008590300 562942600 /nfs/dbraw/zinc/94/26/00/562942600.db2.gz QFSYJCXIQGYNTQ-UHFFFAOYSA-N 1 0 459.568 3.929 50 0 JHAARO O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057290024 569595674 /nfs/dbraw/zinc/59/56/74/569595674.db2.gz QHWPMHHNMNFSLD-UHFFFAOYSA-N 1 0 475.618 3.773 50 0 JHAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CCCn2cnc3c(C)cccc3c2=O)CC1 ZINC000008721180 569598401 /nfs/dbraw/zinc/59/84/01/569598401.db2.gz YIHYYWBNJQKFKR-UHFFFAOYSA-N 1 0 468.001 3.919 50 0 JHAARO NC(=O)N[C@H](CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccccc1 ZINC000057392199 569599664 /nfs/dbraw/zinc/59/96/64/569599664.db2.gz UJRBKEYLCGYVAZ-RUZDIDTESA-N 1 0 457.578 3.747 50 0 JHAARO Cc1cc(C)n(CCc2nc3c4ccccc4nc(N4CC[NH+](Cc5ccccc5)CC4)n3n2)n1 ZINC000058062460 569602019 /nfs/dbraw/zinc/60/20/19/569602019.db2.gz BRAOHSJGVBPEQF-UHFFFAOYSA-N 1 0 466.593 3.656 50 0 JHAARO COc1ccccc1C[NH+]1CCC(NC(=O)c2ccccc2SCC(=O)N2CCCC2)CC1 ZINC000059921227 569608133 /nfs/dbraw/zinc/60/81/33/569608133.db2.gz AVXMPQKUHLFJJT-UHFFFAOYSA-N 1 0 467.635 3.804 50 0 JHAARO Cc1ccc(NC(=O)c2nnc(CSCC(=O)NCCC[NH+]3CCCCCC3)s2)cc1 ZINC000032987095 569609210 /nfs/dbraw/zinc/60/92/10/569609210.db2.gz LRDUEIQSEQYMID-UHFFFAOYSA-N 1 0 461.657 3.714 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)c1ccn2c(c1)nnc2-c1cccc(Cl)c1 ZINC000064459983 569617779 /nfs/dbraw/zinc/61/77/79/569617779.db2.gz WBPRMUAYJXSFOM-UHFFFAOYSA-N 1 0 474.996 3.992 50 0 JHAARO Cc1nnc(C(=O)Nc2cccc(C(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)c2)s1 ZINC000033022650 569619454 /nfs/dbraw/zinc/61/94/54/569619454.db2.gz XSIXGTWIQAHLPL-UHFFFAOYSA-N 1 0 463.607 3.783 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CCCn1c(=O)c2cccn2c2ccc(Br)cc21 ZINC000033332054 569624657 /nfs/dbraw/zinc/62/46/57/569624657.db2.gz OOLTYKUJRVGFDP-QGZVFWFLSA-N 1 0 473.415 3.788 50 0 JHAARO CCc1ccccc1NC(=O)c1cnn2c1n(CC)c1c(c2=O)C[N@@H+](Cc2ccccc2)CC1 ZINC000064835913 569636611 /nfs/dbraw/zinc/63/66/11/569636611.db2.gz ZFPGRCWZTSXBGP-UHFFFAOYSA-N 1 0 455.562 3.889 50 0 JHAARO O=C(/C=C/c1ccccc1)Nc1ccc(N2CCC[N@@H+](C[C@@H](O)Cc3ccccc3)CC2)nc1 ZINC000034682262 569643699 /nfs/dbraw/zinc/64/36/99/569643699.db2.gz GOZVXQGZBNKJBZ-UMEWRJQLSA-N 1 0 456.590 3.849 50 0 JHAARO CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccccc2C)cnc1N1CC[NH2+]CC1 ZINC000065025358 569650830 /nfs/dbraw/zinc/65/08/30/569650830.db2.gz DYEZSNOXBVDVSF-UHFFFAOYSA-N 1 0 457.578 3.714 50 0 JHAARO Cc1noc2nc(CCC(=O)NCCC[N@@H+]3CCc4ccccc4C3)nc(N3CCCCCC3)c12 ZINC000065056608 569654095 /nfs/dbraw/zinc/65/40/95/569654095.db2.gz QRCKISOYUXPMON-UHFFFAOYSA-N 1 0 476.625 3.804 50 0 JHAARO Cc1noc2nc(CCC(=O)NCCC[N@@H+]3CCc4ccccc4C3)nc(N3C[C@@H](C)C[C@H](C)C3)c12 ZINC000065056763 569654210 /nfs/dbraw/zinc/65/42/10/569654210.db2.gz GWHRLDRXURZVQH-PMACEKPBSA-N 1 0 490.652 3.906 50 0 JHAARO CCCc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(Cl)cc2)cc1 ZINC000065074628 569657279 /nfs/dbraw/zinc/65/72/79/569657279.db2.gz RMICMYVEMLFLPE-UHFFFAOYSA-N 1 0 475.058 3.607 50 0 biogenic JHAARO Cc1ccc(CNC2=[NH+]CCNC23CCN(S(=O)(=O)c2ccc(CC(C)C)cc2)CC3)cc1 ZINC000065074857 569657425 /nfs/dbraw/zinc/65/74/25/569657425.db2.gz IAZCJPMMOLHPEJ-UHFFFAOYSA-N 1 0 468.667 3.508 50 0 biogenic JHAARO Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(C(F)(F)F)cc2)c(C)c1 ZINC000065074805 569657456 /nfs/dbraw/zinc/65/74/56/569657456.db2.gz PBEHVEKOYFFZAC-UHFFFAOYSA-N 1 0 494.583 3.637 50 0 biogenic JHAARO COC(=O)c1ccc2c(c1)nc(N1CC[NH+](C3CCCCC3)CC1)n(CCc1ccccc1)c2=O ZINC000065306587 569672186 /nfs/dbraw/zinc/67/21/86/569672186.db2.gz HJWXWAXSUWZCJT-UHFFFAOYSA-N 1 0 474.605 3.881 50 0 JHAARO C[N@@H+]1CCC[C@H]1CCNC(=O)c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1cccc(F)c1 ZINC000034921975 569672804 /nfs/dbraw/zinc/67/28/04/569672804.db2.gz DAVOWPXRMXWFQL-IBGZPJMESA-N 1 0 463.513 3.969 50 0 JHAARO COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 ZINC000034925620 569673067 /nfs/dbraw/zinc/67/30/67/569673067.db2.gz OIJYVUARTLZTEQ-BJKOFHAPSA-N 1 0 451.611 3.661 50 0 JHAARO CCCN1C(=O)c2ccccc2[C@H](C(=O)NCC[C@@H]2CCC[N@@H+]2C)[C@@H]1c1ccc2c(c1)OCO2 ZINC000034927950 569673315 /nfs/dbraw/zinc/67/33/15/569673315.db2.gz SPEXKTBBZDCMAL-LQGLAIQGSA-N 1 0 463.578 3.707 50 0 JHAARO C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)ccc2Cl)C1 ZINC000035287172 569679597 /nfs/dbraw/zinc/67/95/97/569679597.db2.gz SHOJSNDLNXSAJK-KKSFZXQISA-N 1 0 482.021 3.932 50 0 JHAARO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccccc2CNC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)C1 ZINC000068704992 569691663 /nfs/dbraw/zinc/69/16/63/569691663.db2.gz ROFWOFOMNSAXHJ-REHUZNOOSA-N 1 0 489.616 3.870 50 0 JHAARO C[C@@H](CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000035421884 569692331 /nfs/dbraw/zinc/69/23/31/569692331.db2.gz RONMGGIJAHJVGO-SFHVURJKSA-N 1 0 458.400 3.517 50 0 JHAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N1CCC[N@H+](Cc2ccc(C)cc2)CC1 ZINC000069415531 569693023 /nfs/dbraw/zinc/69/30/23/569693023.db2.gz ZUWOGQAZJXZNDU-HSZRJFAPSA-N 1 0 470.013 3.996 50 0 JHAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1cc(-c2nc(-c3ccc(F)cc3)no2)sc1C ZINC000035512500 569698411 /nfs/dbraw/zinc/69/84/11/569698411.db2.gz ONKDENSLVBAPTO-INIZCTEOSA-N 1 0 450.561 3.675 50 0 JHAARO COc1ccc(OC)c(-c2cc(C(=O)NC[C@@H](c3cn(C)c4ccccc34)[NH+](C)C)n(C)n2)c1 ZINC000077200998 569705224 /nfs/dbraw/zinc/70/52/24/569705224.db2.gz MAKHMQBMDZLUPS-DEOSSOPVSA-N 1 0 461.566 3.629 50 0 JHAARO COc1ccc(OC)c(-c2cc(C(=O)NC[C@H](c3cn(C)c4ccccc34)[NH+](C)C)n(C)n2)c1 ZINC000077200997 569705259 /nfs/dbraw/zinc/70/52/59/569705259.db2.gz MAKHMQBMDZLUPS-XMMPIXPASA-N 1 0 461.566 3.629 50 0 JHAARO COc1ccc([C@H](CNC(=O)CCc2nc3cc(Br)cnc3[nH]2)[NH+]2CCCC2)cc1 ZINC000079487744 569707650 /nfs/dbraw/zinc/70/76/50/569707650.db2.gz KUVZLXLCLGPLBY-IBGZPJMESA-N 1 0 472.387 3.615 50 0 JHAARO Cc1ccc(NC(=O)[C@@H](c2ccccc2)[N@@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)cc1Cl ZINC000095947234 569731073 /nfs/dbraw/zinc/73/10/73/569731073.db2.gz ZFHFXSKMMNJPBL-NZQKXSOJSA-N 1 0 455.986 3.899 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cnn2c1nccc2-c1ccc2c(c1)OCO2 ZINC000035932991 569731532 /nfs/dbraw/zinc/73/15/32/569731532.db2.gz FQEGYNQTPUXTCM-UHFFFAOYSA-N 1 0 455.518 3.519 50 0 JHAARO COc1ccc(CNC(=O)CN2CCC[N@H+](Cc3ccc(C(F)(F)F)cc3)CC2)cc1OC ZINC000036038214 569752253 /nfs/dbraw/zinc/75/22/53/569752253.db2.gz HYJVKDMSALYURP-UHFFFAOYSA-N 1 0 465.516 3.547 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000036256899 569758776 /nfs/dbraw/zinc/75/87/76/569758776.db2.gz QBDMXLHSCBAFKB-SQJMNOBHSA-N 1 0 472.649 3.523 50 0 JHAARO O[C@H](COCc1ccccc1)C[N@H+](Cc1c(-c2ccccc2F)noc1N1CCOCC1)C1CC1 ZINC000036313375 569760779 /nfs/dbraw/zinc/76/07/79/569760779.db2.gz YSYVSBFEEJQTFD-QFIPXVFZSA-N 1 0 481.568 3.859 50 0 JHAARO COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1OC ZINC000101143018 569784491 /nfs/dbraw/zinc/78/44/91/569784491.db2.gz YJAKPLZWVGSHMP-JOCHJYFZSA-N 1 0 459.506 3.658 50 0 JHAARO COc1cccc(N2C(=O)C[C@H]([NH2+]C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)c1 ZINC000101163754 569785240 /nfs/dbraw/zinc/78/52/40/569785240.db2.gz DKRDYRWFZXUQFQ-SFHVURJKSA-N 1 0 482.890 3.653 50 0 JHAARO O=C1c2ccccc2/C(=C\NCCC[NH+]2CCOCC2)C(=O)N1c1cccc(Cl)c1Cl ZINC000101272000 569788684 /nfs/dbraw/zinc/78/86/84/569788684.db2.gz WTSKNKAJBKTIIT-OBGWFSINSA-N 1 0 460.361 3.833 50 0 JHAARO CCC[N@H+](CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@@H](C)c1ccc(Cl)c(Cl)c1 ZINC000040151439 569819933 /nfs/dbraw/zinc/81/99/33/569819933.db2.gz MLAGHECGBBSGPT-HNNXBMFYSA-N 1 0 472.438 3.773 50 0 JHAARO C[N@@H+]1CCCN(c2ccc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc43)cc2F)CC1 ZINC000040145540 569817915 /nfs/dbraw/zinc/81/79/15/569817915.db2.gz DISWUMWAPONCBT-UHFFFAOYSA-N 1 0 471.536 3.919 50 0 JHAARO CC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000105003438 569849520 /nfs/dbraw/zinc/84/95/20/569849520.db2.gz UXEFLGCRXMHKNJ-DENIHFKCSA-N 1 0 464.603 3.501 50 0 JHAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000245228495 570055607 /nfs/dbraw/zinc/05/56/07/570055607.db2.gz BBZGGKSPVNRSOC-NJYVYQBISA-N 1 0 467.662 3.538 50 0 JHAARO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 ZINC000245247250 570059427 /nfs/dbraw/zinc/05/94/27/570059427.db2.gz SQQSONVXBXENPA-BOCITWAFSA-N 1 0 457.917 3.508 50 0 JHAARO CC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)CC1CC1 ZINC000245279547 570061489 /nfs/dbraw/zinc/06/14/89/570061489.db2.gz HVTACURRZDTDQP-AUSIDOKSSA-N 1 0 458.624 3.744 50 0 JHAARO CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000245309075 570062907 /nfs/dbraw/zinc/06/29/07/570062907.db2.gz AODNNWZIFYOPJN-ODAXIHTASA-N 1 0 458.514 3.542 50 0 JHAARO COC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)CC(C)C ZINC000245327493 570065248 /nfs/dbraw/zinc/06/52/48/570065248.db2.gz JQXKBJAXEKUDGA-DENIHFKCSA-N 1 0 481.058 3.872 50 0 JHAARO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4C)[C@H]2C1=O ZINC000248113934 570074310 /nfs/dbraw/zinc/07/43/10/570074310.db2.gz UJPDBNVSNRGNTJ-FVUXPIOYSA-N 1 0 479.964 3.705 50 0 JHAARO COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(c5ccccc5N(Cc5ccccc5)C4=O)[C@H]3C2=O)cc1 ZINC000248116770 570074326 /nfs/dbraw/zinc/07/43/26/570074326.db2.gz BTOBZXHDANZKDV-JPPUBGEISA-N 1 0 493.563 3.721 50 0 JHAARO COc1ccc(N2C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)N4C=Cc5ccccc5[C@H]4[C@H]3C2=O)c(OC)c1 ZINC000248231955 570076376 /nfs/dbraw/zinc/07/63/76/570076376.db2.gz ATOYITPMNRJLAL-GSPCLOLRSA-N 1 0 460.530 3.834 50 0 JHAARO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3ccc(C)c4C)[C@H]2C1=O ZINC000248342855 570078205 /nfs/dbraw/zinc/07/82/05/570078205.db2.gz YWKFYZTUKJPRKV-XZCJXEOWSA-N 1 0 479.964 3.705 50 0 JHAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000252427818 570080290 /nfs/dbraw/zinc/08/02/90/570080290.db2.gz HFHGFUWYQQRYPV-KCMDQZHASA-N 1 0 483.543 3.751 50 0 JHAARO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccccc2CNC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)C1 ZINC000252463517 570081380 /nfs/dbraw/zinc/08/13/80/570081380.db2.gz ROFWOFOMNSAXHJ-JXALWOEJSA-N 1 0 489.616 3.870 50 0 JHAARO CC1CCN(Cc2nc3sc4c(c3c(N3CC[NH+](C[C@H]5CCCO5)CC3)n2)CCC4)CC1 ZINC000012553122 721918297 /nfs/dbraw/zinc/91/82/97/721918297.db2.gz PMNZIURDJVVTEU-LJQANCHMSA-N 1 0 455.672 3.713 50 0 JHAARO CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000003273640 194259412 /nfs/dbraw/zinc/25/94/12/194259412.db2.gz UECSPUZBLCUHHT-UHFFFAOYSA-N 1 0 493.651 3.587 50 0 JHAARO CCOc1cc(C(=O)NC[C@H](c2ccc(OC)cc2)[NH+](C)C)cc(Br)c1OC ZINC000003415479 194317115 /nfs/dbraw/zinc/31/71/15/194317115.db2.gz XZUAUCJVHKLNSD-GOSISDBHSA-N 1 0 451.361 3.898 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1ccc(F)cc1 ZINC000003657277 194353719 /nfs/dbraw/zinc/35/37/19/194353719.db2.gz JADLFWJKFHHLIL-ZEQRLZLVSA-N 1 0 455.574 3.601 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1 ZINC000004760125 194395600 /nfs/dbraw/zinc/39/56/00/194395600.db2.gz VJLGUUXDMMFQHN-FCHUYYIVSA-N 1 0 459.612 3.524 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1 ZINC000004760123 194395628 /nfs/dbraw/zinc/39/56/28/194395628.db2.gz VJLGUUXDMMFQHN-FGZHOGPDSA-N 1 0 459.612 3.524 50 0 JHAARO COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccc(C[NH+](C)C)cc3)c2)cc1 ZINC000009315020 194686648 /nfs/dbraw/zinc/68/66/48/194686648.db2.gz LVXKIPFFMQEVAB-UHFFFAOYSA-N 1 0 467.591 3.512 50 0 JHAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000009742566 194936471 /nfs/dbraw/zinc/93/64/71/194936471.db2.gz IGTLKOQISUXXKF-UHFFFAOYSA-N 1 0 452.558 3.971 50 0 JHAARO COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)[NH+]2CCCCC2)cc1 ZINC000009955592 195036244 /nfs/dbraw/zinc/03/62/44/195036244.db2.gz HHGXWYLHPZZPAW-AREMUKBSSA-N 1 0 499.677 3.748 50 0 JHAARO CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000012748013 195103631 /nfs/dbraw/zinc/10/36/31/195103631.db2.gz HFCFXUIDPZIJQF-HXUWFJFHSA-N 1 0 478.424 3.923 50 0 JHAARO COC(=O)c1sc(NC(=O)CC[N@H+](C)Cc2ccc(OC(F)F)cc2)c(C(=O)OC)c1C ZINC000012805830 195141456 /nfs/dbraw/zinc/14/14/56/195141456.db2.gz COXIBZRTZHGGDL-UHFFFAOYSA-N 1 0 470.494 3.692 50 0 JHAARO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000012807323 195142202 /nfs/dbraw/zinc/14/22/02/195142202.db2.gz KCNNGZVIZIZCPJ-LJQANCHMSA-N 1 0 462.015 3.519 50 0 JHAARO CCC(CC)[C@H](CNC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)[NH+]1CCOCC1 ZINC000012878040 195167061 /nfs/dbraw/zinc/16/70/61/195167061.db2.gz PKLAKTIOIDIOTF-PKOBYXMFSA-N 1 0 473.561 3.762 50 0 JHAARO CC(=O)N1CCCSc2ccc(S(=O)(=O)N3CCC[C@H](C[N@@H+]4CCc5ccccc5C4)C3)cc21 ZINC000021154561 195284535 /nfs/dbraw/zinc/28/45/35/195284535.db2.gz JGPHZZNWBZGRPO-OAQYLSRUSA-N 1 0 499.702 3.994 50 0 JHAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)C1 ZINC000021527873 195306191 /nfs/dbraw/zinc/30/61/91/195306191.db2.gz UTGZNAXIEBWULJ-FQEVSTJZSA-N 1 0 457.578 3.549 50 0 JHAARO O=C1CCCc2cc(S(=O)(=O)NCC3CC[NH+](Cc4ccccc4Cl)CC3)ccc2N1 ZINC000021888514 195325821 /nfs/dbraw/zinc/32/58/21/195325821.db2.gz FPHFZGKRHHFORK-UHFFFAOYSA-N 1 0 462.015 3.805 50 0 JHAARO CC[NH+]1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)CC1 ZINC000058157833 195367671 /nfs/dbraw/zinc/36/76/71/195367671.db2.gz RNEYAZKZZXXBLU-CQSZACIVSA-N 1 0 475.952 3.835 50 0 JHAARO CCOC(=O)c1sc(NC(=O)N2CCC(C[NH+]3C[C@@H](C)O[C@H](C)C3)CC2)c(C(=O)OCC)c1C ZINC000062613785 195426816 /nfs/dbraw/zinc/42/68/16/195426816.db2.gz XBFZVKAPOKCLJP-HZPDHXFCSA-N 1 0 495.642 3.763 50 0 JHAARO CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1ccc3c(c1)CCO3)CC2 ZINC000014530670 519719320 /nfs/dbraw/zinc/71/93/20/519719320.db2.gz XPMKSUXWIHAXOK-UHFFFAOYSA-N 1 0 476.621 3.904 50 0 JHAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4ccccc4OCC)c(C)c32)CC1 ZINC000033048406 519860748 /nfs/dbraw/zinc/86/07/48/519860748.db2.gz GBOXZLQMLUHFQE-UHFFFAOYSA-N 1 0 453.612 3.860 50 0 JHAARO CC[NH+](CC)CCNC(=O)[C@H]1CCCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc32)C1 ZINC000008594491 520681111 /nfs/dbraw/zinc/68/11/11/520681111.db2.gz YHQRDVPFKPOATO-IBGZPJMESA-N 1 0 484.048 3.760 50 0 JHAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)cc1 ZINC000033032281 520681974 /nfs/dbraw/zinc/68/19/74/520681974.db2.gz LEEKKQSLRXYKJA-UHFFFAOYSA-N 1 0 471.558 3.580 50 0 JHAARO CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F ZINC000036309190 520798439 /nfs/dbraw/zinc/79/84/39/520798439.db2.gz XDZKSLVFGKUZPL-KNQAVFIVSA-N 1 0 478.630 3.892 50 0 JHAARO CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NCCC[NH+]3CCCC3)c3ccccc3C(=O)N1CC2 ZINC000008661620 520799706 /nfs/dbraw/zinc/79/97/06/520799706.db2.gz LLDZXWVRJIELMX-RRPNLBNLSA-N 1 0 491.632 3.923 50 0 JHAARO CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020410633 520850850 /nfs/dbraw/zinc/85/08/50/520850850.db2.gz IACWTIIFAZUYBT-OFOOKADWSA-N 1 0 452.595 3.991 50 0 biogenic JHAARO CCOC(=O)N1CCC(NC(=O)C2CC[NH+](Cc3nc(-c4ccccc4C)oc3C)CC2)CC1 ZINC000009731739 520924280 /nfs/dbraw/zinc/92/42/80/520924280.db2.gz UMLOFRTXDWRJCA-UHFFFAOYSA-N 1 0 468.598 3.908 50 0 JHAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]Cc4ccc(C)c(F)c4)CC3)cc2)CC1 ZINC000012243884 520948718 /nfs/dbraw/zinc/94/87/18/520948718.db2.gz HFFMECHHJOPCSC-UHFFFAOYSA-N 1 0 482.600 3.807 50 0 JHAARO CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCC[NH+]2CCN(c3cc(C)ccc3C)CC2)c1C ZINC000008617169 521384554 /nfs/dbraw/zinc/38/45/54/521384554.db2.gz QTXPEZKCJOJYAH-UHFFFAOYSA-N 1 0 468.642 3.686 50 0 JHAARO CCOC(=O)c1c(C)oc2nc(C)nc(NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)c21 ZINC000008596868 521400967 /nfs/dbraw/zinc/40/09/67/521400967.db2.gz IYSZBLXMSCXZIM-UHFFFAOYSA-N 1 0 455.534 3.780 50 0 JHAARO CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1c(C)nc3sccn13)CC2 ZINC000014744612 521526905 /nfs/dbraw/zinc/52/69/05/521526905.db2.gz SZGYOEHMRRWOML-UHFFFAOYSA-N 1 0 467.595 3.532 50 0 JHAARO CC[NH+]1CCC(CCNC(=O)C2CCN(c3ccc4nnc(-c5ccc(Cl)cc5)n4n3)CC2)CC1 ZINC000033260152 521545555 /nfs/dbraw/zinc/54/55/55/521545555.db2.gz NKZJURBBOHOEMH-UHFFFAOYSA-N 1 0 496.059 3.899 50 0 JHAARO COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CC[N@@H+]([C@H](C)CCc1ccc(OC)cc1)CC2 ZINC000014982730 521773697 /nfs/dbraw/zinc/77/36/97/521773697.db2.gz OBWYOAZTIYWYKQ-LJQANCHMSA-N 1 0 468.594 3.844 50 0 JHAARO COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CC[N@@H+](CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 ZINC000014963330 522016199 /nfs/dbraw/zinc/01/61/99/522016199.db2.gz QFANIFPPQZUMFD-ZEQRLZLVSA-N 1 0 487.644 3.906 50 0 JHAARO COCCn1c(C)cc(O)c([C@@H](c2ccc(C)cc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1=O ZINC000022697762 522060762 /nfs/dbraw/zinc/06/07/62/522060762.db2.gz KNLKTSVFKDPLNC-AREMUKBSSA-N 1 0 465.569 3.868 50 0 JHAARO COc1cc(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000009487447 522144688 /nfs/dbraw/zinc/14/46/88/522144688.db2.gz XOKNYRKFFXOZOE-QHCPKHFHSA-N 1 0 477.536 3.856 50 0 JHAARO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](CC(c2ccccc2)c2ccccc2)CC3)o1 ZINC000014997372 522962327 /nfs/dbraw/zinc/96/23/27/522962327.db2.gz VVXGMIAYYLYLNX-UHFFFAOYSA-N 1 0 485.588 3.638 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)o1 ZINC000033077332 523027512 /nfs/dbraw/zinc/02/75/12/523027512.db2.gz UGEANAKYQPURKA-FQEVSTJZSA-N 1 0 459.612 3.822 50 0 JHAARO COc1cc2c(cc1OC)[C@@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@@H]1c3ccccc3CCN1C2=O ZINC000008661690 523034941 /nfs/dbraw/zinc/03/49/41/523034941.db2.gz GAGZWDGAMUMUPR-SXOMAYOGSA-N 1 0 491.632 3.779 50 0 JHAARO COCc1nnc(C(=O)Nc2cccc(C(=O)NCC3CC[NH+](Cc4ccc(C)cc4)CC3)c2)s1 ZINC000033027604 523250340 /nfs/dbraw/zinc/25/03/40/523250340.db2.gz PGXWMCMPLZJGGI-UHFFFAOYSA-N 1 0 493.633 3.887 50 0 JHAARO CO[C@H](C(=O)N1CCc2c(cc(-c3ccncc3)c(=O)n2CC[NH+]2CCCCC2)C1)c1ccccc1 ZINC000014732914 523825062 /nfs/dbraw/zinc/82/50/62/523825062.db2.gz YYORYMGWVWGIDO-MHZLTWQESA-N 1 0 486.616 3.669 50 0 JHAARO COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CC[NH+](Cc2ccc(O)cc2)CC3)cc1 ZINC000014748813 523944446 /nfs/dbraw/zinc/94/44/46/523944446.db2.gz UGNVINFARISYTJ-UHFFFAOYSA-N 1 0 465.594 3.898 50 0 JHAARO CCc1ccc(NC(=O)N2CCC[C@H](c3cccc(C(=O)NCCN4CC[NH+](C)CC4)c3)C2)cc1 ZINC000033035643 523980764 /nfs/dbraw/zinc/98/07/64/523980764.db2.gz FSYXQKGQUMKZPE-VWLOTQADSA-N 1 0 477.653 3.638 50 0 JHAARO COc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H](O)COc2ccccc2)cc1OC ZINC000036095865 524014507 /nfs/dbraw/zinc/01/45/07/524014507.db2.gz ZAAIETRCTAKCHF-OAQYLSRUSA-N 1 0 451.519 3.875 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O ZINC000008610789 524099679 /nfs/dbraw/zinc/09/96/79/524099679.db2.gz GIVZVNHUFAVLJK-HXUWFJFHSA-N 1 0 489.595 3.919 50 0 aggregator JHAARO COc1cccc([C@@]2(C)NC(=O)N(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 ZINC000022803292 524137307 /nfs/dbraw/zinc/13/73/07/524137307.db2.gz OKELCIMRVXYWPI-GDLZYMKVSA-N 1 0 484.600 3.827 50 0 JHAARO Cc1cccc(C(=O)N(C)CCc2noc(-c3ccc(C(=O)NCCC[NH+]4CCCC4)cc3)n2)c1 ZINC000033273512 524162093 /nfs/dbraw/zinc/16/20/93/524162093.db2.gz PIUQLEKDMMTFCY-UHFFFAOYSA-N 1 0 475.593 3.575 50 0 JHAARO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccccc32)c1 ZINC000015972790 524410890 /nfs/dbraw/zinc/41/08/90/524410890.db2.gz MZAONZCUZAGVBI-YTEUAAESSA-N 1 0 490.563 3.952 50 0 JHAARO Cc1ccc(CNc2cc(C(=O)NC[C@H]3CCC[N@@H+](C)C3)cc(S(=O)(=O)NC(C)(C)C)c2)s1 ZINC000014752957 524612878 /nfs/dbraw/zinc/61/28/78/524612878.db2.gz FXJXHDDKYOYZMH-GOSISDBHSA-N 1 0 492.711 3.817 50 0 JHAARO Cc1ccc(C[C@]2(CCC(=O)NCC3([NH+]4CCOCC4)CCCCCC3)CCC(=O)N2)cc1 ZINC000014961311 524687952 /nfs/dbraw/zinc/68/79/52/524687952.db2.gz XJRJTLSRPAGUNX-SANMLTNESA-N 1 0 455.643 3.508 50 0 JHAARO Cc1cc(N2CCC(C(=O)NCC[NH+]3CCCC3)CC2)n2nc(-c3ccc(Cl)cc3)cc2n1 ZINC000033274956 525052182 /nfs/dbraw/zinc/05/21/82/525052182.db2.gz UXKHRMZMUSJBSO-UHFFFAOYSA-N 1 0 467.017 3.787 50 0 JHAARO COc1ccc(S(N)(=O)=O)cc1C(=O)N(Cc1ccc(Cl)c(Cl)c1)CC(C)(C)[NH+](C)C ZINC000048332478 525097348 /nfs/dbraw/zinc/09/73/48/525097348.db2.gz YIVYTICJNWEISH-UHFFFAOYSA-N 1 0 488.437 3.632 50 0 JHAARO Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)N(CC(C)C)CC(C)C)ccc1N1CC[NH2+]CC1 ZINC000033033502 525333151 /nfs/dbraw/zinc/33/31/51/525333151.db2.gz FEMWGQRQHFODMJ-UHFFFAOYSA-N 1 0 486.682 3.960 50 0 JHAARO C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CC[N@@H+](Cc1cccc(OCc3ccccc3)c1)CC2 ZINC000012201491 525355482 /nfs/dbraw/zinc/35/54/82/525355482.db2.gz CEVYFWSDPVYEGY-OAQYLSRUSA-N 1 0 482.588 3.801 50 0 JHAARO CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1C[C@@H](O)C[NH+]1CCCC1 ZINC000012525279 525591429 /nfs/dbraw/zinc/59/14/29/525591429.db2.gz XXRQZRXGTQDFHR-UNMCSNQZSA-N 1 0 452.624 3.717 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N(CC(C)C)CC(C)C)c2)cc1 ZINC000033121038 525606357 /nfs/dbraw/zinc/60/63/57/525606357.db2.gz LFAYQENPGYSYAF-UHFFFAOYSA-N 1 0 486.682 3.960 50 0 JHAARO CSC[C@@H](C)[NH+]1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1 ZINC000014732862 525625118 /nfs/dbraw/zinc/62/51/18/525625118.db2.gz LPGRYCICSJWPGU-HXUWFJFHSA-N 1 0 452.624 3.675 50 0 JHAARO Cc1c2c(nn1-c1ccccc1)c(C)nn([C@@H](C)C(=O)NC1CC[NH+](Cc3ccccc3)CC1)c2=O ZINC000064971221 525938374 /nfs/dbraw/zinc/93/83/74/525938374.db2.gz SFDLMGDCPBRMES-NRFANRHFSA-N 1 0 484.604 3.541 50 0 JHAARO Cc1c2c(nn1-c1ccccc1)c(C)nn([C@H](C)C(=O)NCCC[N@H+](C)C1CCCCC1)c2=O ZINC000064971280 525938709 /nfs/dbraw/zinc/93/87/09/525938709.db2.gz NGIDDCXBMOVELS-HXUWFJFHSA-N 1 0 464.614 3.531 50 0 JHAARO O=C(CN1CC[NH+](Cc2cccc3ccccc32)CC1)Nc1cc2[nH]c(=O)[nH]c2cc1Br ZINC000022798118 526776008 /nfs/dbraw/zinc/77/60/08/526776008.db2.gz RAIVNTMGNMDLEP-UHFFFAOYSA-N 1 0 494.393 3.528 50 0 JHAARO O=C1N[C@](Cc2ccc(F)cc2)(C2CC[NH+](Cc3ccc(CO)o3)CC2)C(=O)N1C1CCCC1 ZINC000014881628 527086553 /nfs/dbraw/zinc/08/65/53/527086553.db2.gz VDOAIFPDRTXNMW-AREMUKBSSA-N 1 0 469.557 3.599 50 0 JHAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCc2ccc3c(c2)OCO3)C[N@H+](Cc2ccccc2)C1 ZINC000014748742 527203756 /nfs/dbraw/zinc/20/37/56/527203756.db2.gz PGKGQFPBTSTDRO-FCHUYYIVSA-N 1 0 489.547 3.948 50 0 JHAARO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@H+](C[C@@H](O)CN1CCOCC1)CC1CC1 ZINC000036308699 527549969 /nfs/dbraw/zinc/54/99/69/527549969.db2.gz FLNVKROERNDROG-VWLOTQADSA-N 1 0 476.621 3.878 50 0 JHAARO O=C(NCC1CC[NH+](Cc2ccccc2F)CC1)C1CCN(c2ccc(N3CCCCC3)nn2)CC1 ZINC000033256216 527611380 /nfs/dbraw/zinc/61/13/80/527611380.db2.gz DGHODVMRTMZNTA-UHFFFAOYSA-N 1 0 494.659 3.851 50 0 JHAARO Cc1nn(C)c(C)c1C[N@H+](C1CC1)[C@@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 ZINC000014990171 527628353 /nfs/dbraw/zinc/62/83/53/527628353.db2.gz SMOVUYCJDORDBN-LJQANCHMSA-N 1 0 458.990 3.965 50 0 JHAARO Cn1nnnc1SCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F ZINC000008654586 527660266 /nfs/dbraw/zinc/66/02/66/527660266.db2.gz TVGHFPDPQWJAGF-UHFFFAOYSA-N 1 0 466.380 3.963 50 0 JHAARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000002219859 554100315 /nfs/dbraw/zinc/10/03/15/554100315.db2.gz LVJWWMCVUALAEJ-LIYOMKHYSA-N 1 0 479.964 3.651 50 0 JHAARO CC[NH+](CC)CCCNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2c1C ZINC000002496993 554228568 /nfs/dbraw/zinc/22/85/68/554228568.db2.gz GHYNTENMZDWMGY-QZTJIDSGSA-N 1 0 463.644 3.870 50 0 JHAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C2CCCCC2)CC1 ZINC000008746868 554650007 /nfs/dbraw/zinc/65/00/07/554650007.db2.gz FOJSKLWJTFQZIZ-UHFFFAOYSA-N 1 0 462.660 3.522 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl ZINC000008750132 554652330 /nfs/dbraw/zinc/65/23/30/554652330.db2.gz QPIPNIQAGTVLQG-UHFFFAOYSA-N 1 0 482.433 3.829 50 0 JHAARO CC1CC[NH+](CCCNC(=O)c2ccc(CS(=O)(=O)Cc3ccc(Cl)cc3)o2)CC1 ZINC000008876904 554772109 /nfs/dbraw/zinc/77/21/09/554772109.db2.gz OHMAFWADACCYGS-UHFFFAOYSA-N 1 0 453.004 3.900 50 0 JHAARO Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)CC2)s1 ZINC000008912653 554803245 /nfs/dbraw/zinc/80/32/45/554803245.db2.gz DLKNKAXHOMCMJH-HDICACEKSA-N 1 0 458.676 3.646 50 0 JHAARO Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)CC2)s1 ZINC000008912655 554803249 /nfs/dbraw/zinc/80/32/49/554803249.db2.gz DLKNKAXHOMCMJH-QZTJIDSGSA-N 1 0 458.676 3.646 50 0 JHAARO CC[N@H+](CCCNC(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)Cc1ccccc1 ZINC000009153012 554941754 /nfs/dbraw/zinc/94/17/54/554941754.db2.gz YFHWQEMEQTYTTC-QHCPKHFHSA-N 1 0 489.668 3.798 50 0 JHAARO CC[NH+](CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009281504 555050790 /nfs/dbraw/zinc/05/07/90/555050790.db2.gz QWHLTJDBKWQLAN-JOCHJYFZSA-N 1 0 466.534 3.706 50 0 JHAARO NC(=O)C1CC[NH+](CCOc2ccc3c(c2)occ(-c2ccc(Br)cc2)c3=O)CC1 ZINC000009410708 555177267 /nfs/dbraw/zinc/17/72/67/555177267.db2.gz YVAFVWVPNGJKDK-UHFFFAOYSA-N 1 0 471.351 3.799 50 0 JHAARO COc1ccc([C@H](CNC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)[NH+]2CCCCC2)cc1 ZINC000009501148 555285797 /nfs/dbraw/zinc/28/57/97/555285797.db2.gz ACYHLEQUKWTUEL-SANMLTNESA-N 1 0 499.677 3.756 50 0 JHAARO CC[NH+](CC)CCCNC(=O)c1sc2ncnc(N3CCN(c4ccccc4)CC3)c2c1C ZINC000009503885 555289142 /nfs/dbraw/zinc/28/91/42/555289142.db2.gz QZXOZADJJGMNKV-UHFFFAOYSA-N 1 0 466.655 3.788 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)c3ccc4c(c3)NC(=O)[C@@H]3CCCCN43)CC2)c1 ZINC000009528782 555322531 /nfs/dbraw/zinc/32/25/31/555322531.db2.gz VXAHNFOHHNPKQU-VWLOTQADSA-N 1 0 475.637 3.557 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)[NH+]2CCCC2)cc1 ZINC000009641957 555353438 /nfs/dbraw/zinc/35/34/38/555353438.db2.gz DJBJFGLGULOEOI-VWLOTQADSA-N 1 0 485.650 3.745 50 0 JHAARO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)C1=O ZINC000009580169 555385149 /nfs/dbraw/zinc/38/51/49/555385149.db2.gz WERCTAQYXLLIAS-NDEPHWFRSA-N 1 0 470.573 3.519 50 0 JHAARO CC(C)Cc1cc2c(s1)SCC(=O)N2CC(=O)NCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000013358695 555385284 /nfs/dbraw/zinc/38/52/84/555385284.db2.gz VYSIVRITYJOLEG-UHFFFAOYSA-N 1 0 486.707 3.714 50 0 JHAARO COc1ccc(-n2nc(C(=O)NCCC[NH+]3CCCCCC3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000009681803 555409773 /nfs/dbraw/zinc/40/97/73/555409773.db2.gz CSRFJEQTIWEUNU-UHFFFAOYSA-N 1 0 487.604 3.882 50 0 JHAARO COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)[NH+]2CCCCC2)cc1 ZINC000009690900 555417880 /nfs/dbraw/zinc/41/78/80/555417880.db2.gz SVKNAQPONJLOPM-IFMALSPDSA-N 1 0 491.679 3.501 50 0 JHAARO COc1ccc(C)c2sc(N(CCC[NH+](C)C)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc21 ZINC000009707992 555432085 /nfs/dbraw/zinc/43/20/85/555432085.db2.gz OSNAPDGBDYZQPC-UHFFFAOYSA-N 1 0 479.599 3.511 50 0 JHAARO CC[NH+](CC)CCCn1c2c(c(SCC(=O)N3CCCc4ccccc43)nc1=O)CCC2 ZINC000009746204 555477938 /nfs/dbraw/zinc/47/79/38/555477938.db2.gz KGGBLMHYBUUTKF-UHFFFAOYSA-N 1 0 454.640 3.535 50 0 JHAARO COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CC[N@H+](Cc1cc3ccccc3s1)CC2 ZINC000019839836 555508040 /nfs/dbraw/zinc/50/80/40/555508040.db2.gz FGMZBBZLLCEYMJ-UHFFFAOYSA-N 1 0 475.570 3.882 50 0 JHAARO O[C@H](COCCOc1ccc(Cl)cc1)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000019938642 555556779 /nfs/dbraw/zinc/55/67/79/555556779.db2.gz MEQPDTJBUNSWGY-FQEVSTJZSA-N 1 0 458.908 3.937 50 0 JHAARO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000010030507 555601051 /nfs/dbraw/zinc/60/10/51/555601051.db2.gz HTBMWRQCTGZLQU-RUZDIDTESA-N 1 0 477.630 3.631 50 0 JHAARO COc1ccc(-c2nc3sc(C(=O)N4CCOCC4)c(OCC[NH+]4CCCC4)c3c(C)n2)cc1 ZINC000013732762 555604438 /nfs/dbraw/zinc/60/44/38/555604438.db2.gz UTDDKVJBWRJDJN-UHFFFAOYSA-N 1 0 482.606 3.622 50 0 JHAARO Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCC3([NH+](C)C)CCCCC3)CC2)c1C ZINC000010092686 555617353 /nfs/dbraw/zinc/61/73/53/555617353.db2.gz IHAJWEBPZKBATN-UHFFFAOYSA-N 1 0 463.688 3.702 50 0 JHAARO Cc1cccc2sc(N(CC[NH+](C)C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc21 ZINC000010186779 555640384 /nfs/dbraw/zinc/64/03/84/555640384.db2.gz PMCUBDBHHNUDJI-UHFFFAOYSA-N 1 0 492.692 3.662 50 0 JHAARO C[C@@H]([NH2+]CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)c1ccc(S(C)(=O)=O)cc1 ZINC000014183664 555725121 /nfs/dbraw/zinc/72/51/21/555725121.db2.gz OGLKKOORJUTMCZ-WZONZLPQSA-N 1 0 450.560 3.908 50 0 JHAARO O=C(CSc1n[nH]c(C=Cc2ccc(F)cc2)n1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000010574669 555727652 /nfs/dbraw/zinc/72/76/52/555727652.db2.gz DCJLMBUSHRHUSA-DHZHZOJOSA-N 1 0 451.571 3.987 50 0 JHAARO CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC(C)(C)[NH2+]1 ZINC000010813455 555741842 /nfs/dbraw/zinc/74/18/42/555741842.db2.gz KXCXSUMMHFVHBG-UHFFFAOYSA-N 1 0 476.470 3.820 50 0 JHAARO C[C@@H]1C[NH+](CCCNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@@H](C)O1 ZINC000014244744 555746953 /nfs/dbraw/zinc/74/69/53/555746953.db2.gz XDKHONBHZVDYDK-HUUCEWRRSA-N 1 0 462.944 3.586 50 0 JHAARO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@H+](Cc1ccccc1)C(C)C ZINC000010929402 555747748 /nfs/dbraw/zinc/74/77/48/555747748.db2.gz XATVLSMYESBHFS-UHFFFAOYSA-N 1 0 459.612 3.719 50 0 JHAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1 ZINC000014248945 555752087 /nfs/dbraw/zinc/75/20/87/555752087.db2.gz ZEPACULEPMDCMN-UHFFFAOYSA-N 1 0 469.529 3.601 50 0 JHAARO CCC[NH+]1CCN(C(=O)C2CCN(c3nn4cc(-c5ccc(C)cc5)nc4s3)CC2)CC1 ZINC000020531930 555799665 /nfs/dbraw/zinc/79/96/65/555799665.db2.gz GODOLYHTWNLHDH-UHFFFAOYSA-N 1 0 452.628 3.537 50 0 JHAARO CC[NH+]1CCN(Cc2ccc(NS(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(=O)C3CCC3)cc2)CC1 ZINC000020556743 555808143 /nfs/dbraw/zinc/80/81/43/555808143.db2.gz TVVFQHGCFLGEGA-FQEVSTJZSA-N 1 0 496.677 3.703 50 0 JHAARO O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](Cc2ccncc2)C1 ZINC000014530377 555816966 /nfs/dbraw/zinc/81/69/66/555816966.db2.gz KLOPGLZOKNTEMW-VQTJNVASSA-N 1 0 487.526 3.700 50 0 JHAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3cccc(O)c3)CC2)N1CCc1ccccc1 ZINC000014534280 555822876 /nfs/dbraw/zinc/82/28/76/555822876.db2.gz PNIIYQHWBIMFFW-UHFFFAOYSA-N 1 0 470.573 3.829 50 0 JHAARO COc1ccc(OC)c(-c2ccc(C(=O)NCc3cccc(F)c3)c(N3CC[NH+](C)CC3)n2)c1 ZINC000015001185 555845888 /nfs/dbraw/zinc/84/58/88/555845888.db2.gz WJGVABHRUGADDY-UHFFFAOYSA-N 1 0 464.541 3.587 50 0 JHAARO Cc1oc(-c2cccc(NC(=O)[C@@H]3CCC[N@H+](C)C3)c2)nc1CNC(=O)c1cc(C(C)C)on1 ZINC000011872393 555847604 /nfs/dbraw/zinc/84/76/04/555847604.db2.gz CNJXOPCYOPCQJT-GOSISDBHSA-N 1 0 465.554 3.972 50 0 JHAARO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(OC)ccc4OC)n3)c2C2CC2)C1 ZINC000015006133 555850777 /nfs/dbraw/zinc/85/07/77/555850777.db2.gz IWBAWPAAYHPJAV-LJQANCHMSA-N 1 0 490.608 3.780 50 0 JHAARO C[C@@H](Cc1ccccn1)[NH2+]C1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 ZINC000011882295 555850983 /nfs/dbraw/zinc/85/09/83/555850983.db2.gz AGOANAQXTXPVSP-FQEVSTJZSA-N 1 0 472.589 3.930 50 0 JHAARO COCCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1cccc(OC(F)(F)F)c1)C3 ZINC000015068873 555868590 /nfs/dbraw/zinc/86/85/90/555868590.db2.gz KXNJLGJGTUCMKX-AWEZNQCLSA-N 1 0 453.486 3.650 50 0 JHAARO COc1ccc(C[NH+]2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)cc1O ZINC000015074696 555871935 /nfs/dbraw/zinc/87/19/35/555871935.db2.gz NBLMHKWAEWIJMU-XMMPIXPASA-N 1 0 450.539 3.761 50 0 JHAARO Cn1nccc1C(=O)NC[C@@H]1CCC2(CC[NH+](Cc3ccc(OCc4ccccc4)cc3)CC2)O1 ZINC000012036294 555889538 /nfs/dbraw/zinc/88/95/38/555889538.db2.gz NNNRRMFISQPHNA-VWLOTQADSA-N 1 0 474.605 3.943 50 0 JHAARO COc1ccc(OC)c(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)c1 ZINC000012041999 555894354 /nfs/dbraw/zinc/89/43/54/555894354.db2.gz YKNYSSIFIWLFIL-RPBOFIJWSA-N 1 0 470.635 3.787 50 0 JHAARO CN(C)S(=O)(=O)c1cc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)ccc1Cl ZINC000015520259 555912815 /nfs/dbraw/zinc/91/28/15/555912815.db2.gz RWMFWFUZJQCAAI-UHFFFAOYSA-N 1 0 450.004 3.506 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cccc(I)c2)[NH+]2CCCC2)cc1 ZINC000015647199 555921918 /nfs/dbraw/zinc/92/19/18/555921918.db2.gz KGSKKNDAVLNOQE-LJQANCHMSA-N 1 0 450.320 3.867 50 0 JHAARO Cc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2cc(N3CCCCC3)[nH+]c(C)n2)CC1 ZINC000015671286 555928340 /nfs/dbraw/zinc/92/83/40/555928340.db2.gz WEABUZKBNZXHPY-UHFFFAOYSA-N 1 0 457.644 3.718 50 0 JHAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)c1cccn1-c1nnc(N2CCCCCC2)s1 ZINC000015671827 555928983 /nfs/dbraw/zinc/92/89/83/555928983.db2.gz PMQOUOXGBGSUKG-UHFFFAOYSA-N 1 0 499.729 3.779 50 0 JHAARO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3cc(OC)ccc3CC4)c2C2CC2)C1 ZINC000012190453 555937367 /nfs/dbraw/zinc/93/73/67/555937367.db2.gz QMGIMISIMKLVPA-OAQYLSRUSA-N 1 0 486.620 3.870 50 0 JHAARO CC[C@@]1(C2CC[NH+](Cc3ccc(OC)c(C)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000012191192 555938481 /nfs/dbraw/zinc/93/84/81/555938481.db2.gz DYMFLIWAYQRZQY-MHZLTWQESA-N 1 0 479.577 3.845 50 0 JHAARO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccccc4F)CC3)ccc2o1 ZINC000012191315 555938765 /nfs/dbraw/zinc/93/87/65/555938765.db2.gz GCQALUIUQPYWRH-OAQYLSRUSA-N 1 0 452.526 3.964 50 0 JHAARO CCn1cc(C[NH+]2CCC([C@]3(Cc4cccc(F)c4)NC(=O)N(CC(C)C)C3=O)CC2)c(C)n1 ZINC000012195977 555941997 /nfs/dbraw/zinc/94/19/97/555941997.db2.gz IWKSLEYKHDVVFX-SANMLTNESA-N 1 0 469.605 3.752 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccc(C)cc3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 ZINC000022909915 555967029 /nfs/dbraw/zinc/96/70/29/555967029.db2.gz QZWFXRVZTROYNZ-SANMLTNESA-N 1 0 476.621 3.716 50 0 JHAARO Cc1c(C)n(C[C@H](O)CN2CC[NH+](C[C@H](O)Cn3c(C)c(C)c4ccccc43)CC2)c2ccccc12 ZINC000022916693 555970557 /nfs/dbraw/zinc/97/05/57/555970557.db2.gz KQBYZIKLDOLXQZ-WMPKNSHKSA-N 1 0 488.676 3.869 50 0 JHAARO CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022917415 555970996 /nfs/dbraw/zinc/97/09/96/555970996.db2.gz ZZWHYYSBDWLEBH-UHFFFAOYSA-N 1 0 474.580 3.630 50 0 JHAARO O=C1CCSc2ccc(S(=O)(=O)N3CCC[C@H](C[N@@H+]4CCc5ccccc5C4)C3)cc2N1 ZINC000015731069 555973573 /nfs/dbraw/zinc/97/35/73/555973573.db2.gz HBETUHONAURCMO-GOSISDBHSA-N 1 0 471.648 3.580 50 0 JHAARO C[C@H]1CSc2ccc(S(=O)(=O)NCC3CC[NH+](Cc4ccc(F)cc4)CC3)cc2NC1=O ZINC000015731189 555973900 /nfs/dbraw/zinc/97/39/00/555973900.db2.gz HFXBDCJJNUSUIY-INIZCTEOSA-N 1 0 477.627 3.697 50 0 JHAARO COc1ccccc1CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)CS2 ZINC000015731224 555974419 /nfs/dbraw/zinc/97/44/19/555974419.db2.gz ICHUYQSTGNTGOG-QGZVFWFLSA-N 1 0 489.663 3.661 50 0 JHAARO COc1ccc(COC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000022923928 555976550 /nfs/dbraw/zinc/97/65/50/555976550.db2.gz XNGCNPVJTCOMKG-SANMLTNESA-N 1 0 476.617 3.989 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3ccccc3NC(=O)C3=CSCCO3)C[C@@H]2C)c1 ZINC000015774218 555992759 /nfs/dbraw/zinc/99/27/59/555992759.db2.gz RVHXWJQVIHVMSG-NRFANRHFSA-N 1 0 494.661 3.869 50 0 JHAARO COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)c2)cc1 ZINC000012521199 555992855 /nfs/dbraw/zinc/99/28/55/555992855.db2.gz KOPSUWTXEASWLV-QHCPKHFHSA-N 1 0 471.554 3.668 50 0 JHAARO COc1ccc(N2C(=O)C[C@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000022972830 555994486 /nfs/dbraw/zinc/99/44/86/555994486.db2.gz AHPDPILTIXDCEF-VWLOTQADSA-N 1 0 455.558 3.734 50 0 JHAARO Cc1nc(NCc2ccc3c(c2)OCO3)ncc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000015778419 555997549 /nfs/dbraw/zinc/99/75/49/555997549.db2.gz YWUMCACOIJFJHU-UHFFFAOYSA-N 1 0 459.550 3.520 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 ZINC000012542116 556017151 /nfs/dbraw/zinc/01/71/51/556017151.db2.gz IONZFMIOUZTZCP-UHFFFAOYSA-N 1 0 498.693 3.910 50 0 JHAARO C[NH+]1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)CC1 ZINC000023134463 556020357 /nfs/dbraw/zinc/02/03/57/556020357.db2.gz JFIWEAFXQZXKIK-UHFFFAOYSA-N 1 0 490.629 3.832 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCC[C@@H](C)[NH+]4CCCC4)CC3)[nH]c2c1 ZINC000015868717 556046473 /nfs/dbraw/zinc/04/64/73/556046473.db2.gz FPOXOTAJCUFKRS-MOPGFXCFSA-N 1 0 454.615 3.655 50 0 JHAARO O[C@@H](COC[C@@H]1COc2ccccc2O1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023473270 556074324 /nfs/dbraw/zinc/07/43/24/556074324.db2.gz KJMNBTFDTVAIRH-CLJLJLNGSA-N 1 0 474.601 3.611 50 0 JHAARO CCCC[N@H+](CC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O ZINC000015944137 556080123 /nfs/dbraw/zinc/08/01/23/556080123.db2.gz WCQBAPWZEBBZKD-UHFFFAOYSA-N 1 0 471.623 3.741 50 0 JHAARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000015959324 556090986 /nfs/dbraw/zinc/09/09/86/556090986.db2.gz JIKUHQOEAPZIEI-QUIZSENMSA-N 1 0 496.954 3.989 50 0 biogenic JHAARO Cc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015967693 556094108 /nfs/dbraw/zinc/09/41/08/556094108.db2.gz OPXHLGNYZGUKKP-GBXYDCMPSA-N 1 0 476.536 3.644 50 0 biogenic JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccccc32)cc1 ZINC000015971657 556096731 /nfs/dbraw/zinc/09/67/31/556096731.db2.gz KNWXXYNKIWCVMG-JLMYGFKKSA-N 1 0 476.536 3.644 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016012372 556111325 /nfs/dbraw/zinc/11/13/25/556111325.db2.gz BXGDDWKZSYHEGU-CMCWBKRRSA-N 1 0 470.356 3.987 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)[NH+](C)C)cc1 ZINC000012799031 556113905 /nfs/dbraw/zinc/11/39/05/556113905.db2.gz IKZUBKBOBRDXQC-AREMUKBSSA-N 1 0 493.629 3.869 50 0 JHAARO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016033892 556118008 /nfs/dbraw/zinc/11/80/08/556118008.db2.gz YTORPUMGLRVFHN-UAKAABGRSA-N 1 0 469.463 3.699 50 0 JHAARO COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000024652069 556143941 /nfs/dbraw/zinc/14/39/41/556143941.db2.gz BESTWVASJGYWNB-UHFFFAOYSA-N 1 0 451.596 3.919 50 0 JHAARO Cc1ccc(N2C(=O)N(CC(=O)NC[C@H](c3ccccc3Cl)[NH+]3CCCC3)C(=O)[C@@H]2C)cc1 ZINC000012998801 556191311 /nfs/dbraw/zinc/19/13/11/556191311.db2.gz MASAUPFWIJNRDW-PGRDOPGGSA-N 1 0 468.985 3.759 50 0 JHAARO COc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](C)[N@@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000025636748 556228045 /nfs/dbraw/zinc/22/80/45/556228045.db2.gz SUAXHUMEZZKYEU-IBGZPJMESA-N 1 0 479.602 3.673 50 0 JHAARO COc1ccc([C@@H](CNC(=O)CSc2nnc(-c3ccoc3C)n2C)[NH+]2CCCCC2)cc1 ZINC000025898847 556238338 /nfs/dbraw/zinc/23/83/38/556238338.db2.gz HNAVFVFMYVWHJR-OAQYLSRUSA-N 1 0 469.611 3.828 50 0 JHAARO COC(=O)CC[C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1N1CCc2cc(OC)c(OC)cc2C1 ZINC000017680822 556263910 /nfs/dbraw/zinc/26/39/10/556263910.db2.gz STCFINHHCXKXIR-VWNXMTODSA-N 1 0 452.595 3.906 50 0 JHAARO COc1ccc([C@@H](CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)[NH+](C)C)cc1 ZINC000017913387 556270961 /nfs/dbraw/zinc/27/09/61/556270961.db2.gz COPWKICMUKSVSE-JOCHJYFZSA-N 1 0 488.426 3.729 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)[NH+](C)C)cc1 ZINC000017913411 556271445 /nfs/dbraw/zinc/27/14/45/556271445.db2.gz UHODCYNSYCUSQB-QHCPKHFHSA-N 1 0 471.554 3.668 50 0 JHAARO CCOc1ccc(N2C(=O)C[C@H]([NH2+]C3CCN(c4ncc(Cl)cc4Cl)CC3)C2=O)cc1 ZINC000018128541 556291864 /nfs/dbraw/zinc/29/18/64/556291864.db2.gz MXHQPHGABQVMMO-IBGZPJMESA-N 1 0 463.365 3.678 50 0 JHAARO Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000018543285 556322821 /nfs/dbraw/zinc/32/28/21/556322821.db2.gz JNWHYRHIDHXGAS-UHFFFAOYSA-N 1 0 486.041 3.920 50 0 JHAARO COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CC[N@@H+](Cc1ccc(C)c(C)c1)CC2 ZINC000019740370 556364063 /nfs/dbraw/zinc/36/40/63/556364063.db2.gz AAAZJUSBAJVANU-FQEVSTJZSA-N 1 0 463.578 3.958 50 0 JHAARO O=C(COc1ccccc1)NCc1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000019745538 556365961 /nfs/dbraw/zinc/36/59/61/556365961.db2.gz STPHREFLCWPYOT-UHFFFAOYSA-N 1 0 467.573 3.699 50 0 JHAARO COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)c2)cc1 ZINC000032721283 556474937 /nfs/dbraw/zinc/47/49/37/556474937.db2.gz UURBUYNHIRKIPT-DEOSSOPVSA-N 1 0 485.581 3.976 50 0 JHAARO C[NH+](C)CC(=O)N1CCN(c2nc(CN3CCCCC3)nc3scc(-c4ccccc4)c32)CC1 ZINC000032823954 556504434 /nfs/dbraw/zinc/50/44/34/556504434.db2.gz DOGMSDZFMWAMCW-UHFFFAOYSA-N 1 0 478.666 3.554 50 0 JHAARO CC1CCN(Cc2nc3sc4c(c3c(NCCCC[NH+]3CCN(C)CC3)n2)CCC4)CC1 ZINC000032923630 556541953 /nfs/dbraw/zinc/54/19/53/556541953.db2.gz VEJFWEKIZPIHKD-UHFFFAOYSA-N 1 0 456.704 3.851 50 0 JHAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc(Cl)c(-n3c(C)nc4cccnc43)c2)CC1 ZINC000032932233 556547173 /nfs/dbraw/zinc/54/71/73/556547173.db2.gz RGDSWAYOKNSPSF-UHFFFAOYSA-N 1 0 455.006 3.530 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1ccc(F)cc1 ZINC000008671420 562949489 /nfs/dbraw/zinc/94/94/89/562949489.db2.gz XIFJJEKVRHAMLU-DQEYMECFSA-N 1 0 469.601 3.991 50 0 JHAARO O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000061695612 563209567 /nfs/dbraw/zinc/20/95/67/563209567.db2.gz KYTUPBJMSXBALP-UHFFFAOYSA-N 1 0 481.593 3.950 50 0 JHAARO NC(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2nc(-c4ccccc4)cs2)CCO3)C1 ZINC000055053254 569590642 /nfs/dbraw/zinc/59/06/42/569590642.db2.gz IAUXCVAXXVSNTE-NRFANRHFSA-N 1 0 462.619 3.902 50 0 JHAARO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)N(Cc3c(F)cccc3F)C2)cc1 ZINC000055132007 569590927 /nfs/dbraw/zinc/59/09/27/569590927.db2.gz KCFPOPIGNUVDDA-YKSBVNFPSA-N 1 0 475.605 3.873 50 0 JHAARO CC(C)[C@H]([NH2+]CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccc2c(c1)OCCCO2 ZINC000057303691 569596129 /nfs/dbraw/zinc/59/61/29/569596129.db2.gz WQXDVRPPRKLXGI-QFIPXVFZSA-N 1 0 457.596 3.813 50 0 JHAARO O=C(COc1ccccc1)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057312054 569596329 /nfs/dbraw/zinc/59/63/29/569596329.db2.gz OQSMWYDQGDLCPE-UHFFFAOYSA-N 1 0 460.603 3.901 50 0 JHAARO CCOc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCC(Cc4ccccc4)CC3)C2C(=O)OC)cc1 ZINC000057415333 569600576 /nfs/dbraw/zinc/60/05/76/569600576.db2.gz HGRIDEDEGGMPFX-VWLOTQADSA-N 1 0 463.578 3.821 50 0 JHAARO COc1ccc([C@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)[NH+](C)C)cc1 ZINC000008735995 569602144 /nfs/dbraw/zinc/60/21/44/569602144.db2.gz RPGWSIPEGYFMLO-SFHVURJKSA-N 1 0 468.604 3.614 50 0 JHAARO O=C(CSCc1nnc(C(=O)Nc2ccc(F)cc2)s1)N1CC[NH+](C2CCCCC2)CC1 ZINC000032987151 569609236 /nfs/dbraw/zinc/60/92/36/569609236.db2.gz QBWUCEDBNLHHDB-UHFFFAOYSA-N 1 0 477.631 3.640 50 0 JHAARO C[C@H](CCNC(=O)CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)[NH+]1CCCC1 ZINC000032995246 569610122 /nfs/dbraw/zinc/61/01/22/569610122.db2.gz LZWZORBEJLNYNU-OAHLLOKOSA-N 1 0 450.008 3.757 50 0 JHAARO CCOC(=O)c1sc(NC(=O)N2CCC(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)c(C(=O)OCC)c1C ZINC000062613781 569613103 /nfs/dbraw/zinc/61/31/03/569613103.db2.gz XBFZVKAPOKCLJP-IYBDPMFKSA-N 1 0 495.642 3.763 50 0 JHAARO CC[C@@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064787447 569627824 /nfs/dbraw/zinc/62/78/24/569627824.db2.gz PIEXWYASXFIZAT-QHCPKHFHSA-N 1 0 457.578 3.620 50 0 JHAARO Cn1c2c(C(=O)Nc3cccc(Br)c3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064836035 569636696 /nfs/dbraw/zinc/63/66/96/569636696.db2.gz LDXIHEGZEUGCHW-UHFFFAOYSA-N 1 0 492.377 3.606 50 0 JHAARO Cn1c2c(C(=O)Nc3ccc(F)cc3Cl)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064836139 569636774 /nfs/dbraw/zinc/63/67/74/569636774.db2.gz ASNHRCROXHKTRJ-UHFFFAOYSA-N 1 0 465.916 3.636 50 0 JHAARO C[C@H](CCNC(=O)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1)[NH+]1CCCC1 ZINC000064873496 569641196 /nfs/dbraw/zinc/64/11/96/569641196.db2.gz JNZVNYMGVWNZPS-LJQANCHMSA-N 1 0 464.541 3.555 50 0 JHAARO O=C(NCC[N@H+](CCc1ccccc1)Cc1ccco1)c1cccc(-n2nnc3cccnc32)c1 ZINC000064925472 569646509 /nfs/dbraw/zinc/64/65/09/569646509.db2.gz LCTCZYSYNXQTJO-UHFFFAOYSA-N 1 0 466.545 3.883 50 0 JHAARO Cc1cccc(-c2noc(-c3cccnc3N3CCC(C(=O)NCC[NH+]4CCCC4)CC3)n2)c1 ZINC000065131021 569667556 /nfs/dbraw/zinc/66/75/56/569667556.db2.gz ROWHIHMOVCYMKK-UHFFFAOYSA-N 1 0 460.582 3.535 50 0 JHAARO COc1cc(C(=O)N2CCC([NH+]3CCC(C(=O)Nc4ccc(C)cc4)CC3)CC2)cc(OC)c1OC ZINC000034912122 569671643 /nfs/dbraw/zinc/67/16/43/569671643.db2.gz VUYKSJVBUVMNTP-UHFFFAOYSA-N 1 0 495.620 3.976 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccccc1 ZINC000034920699 569672235 /nfs/dbraw/zinc/67/22/35/569672235.db2.gz FMKBQWCNXZJJBO-VWLOTQADSA-N 1 0 461.606 3.969 50 0 JHAARO CCOC(=O)C1=C(CN2CCC([NH+]3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000067286899 569684077 /nfs/dbraw/zinc/68/40/77/569684077.db2.gz VMPOPLNCMWRDKX-HSZRJFAPSA-N 1 0 472.655 3.530 50 0 JHAARO O=C(CN1c2cc(-c3cccc(Cl)c3)nn2CCC1=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000035374768 569684358 /nfs/dbraw/zinc/68/43/58/569684358.db2.gz LBYJIJZRCJVJMV-UHFFFAOYSA-N 1 0 477.996 3.721 50 0 JHAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)NCCc4c[nH]c5ccc(OC)cc45)c(C)c32)CC1 ZINC000035428624 569694696 /nfs/dbraw/zinc/69/46/96/569694696.db2.gz QCGOTHPZMNVQKU-UHFFFAOYSA-N 1 0 478.622 3.604 50 0 JHAARO Cn1cc(C[NH+]2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)c2cc(Cl)ccc21 ZINC000035527065 569698944 /nfs/dbraw/zinc/69/89/44/569698944.db2.gz SLTSJRNTTURDAW-UHFFFAOYSA-N 1 0 452.002 3.788 50 0 JHAARO CCC[NH+]1CCN(CCCNC(=O)CC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)CC1 ZINC000035528881 569699987 /nfs/dbraw/zinc/69/99/87/569699987.db2.gz SJLQXOFLMPYBIW-UHFFFAOYSA-N 1 0 464.054 3.508 50 0 JHAARO COc1ccc(CCNC(=O)[C@@H]2Cc3ccccc3N3CC[N@H+](Cc4ccccc4)C[C@H]23)cc1 ZINC000035870523 569718336 /nfs/dbraw/zinc/71/83/36/569718336.db2.gz KEERVWJSZWWNPK-IXCJQBJRSA-N 1 0 455.602 3.917 50 0 JHAARO C[NH+](C)CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12 ZINC000035871300 569718575 /nfs/dbraw/zinc/71/85/75/569718575.db2.gz FAZYVXFRZAFAGI-IFMALSPDSA-N 1 0 480.962 3.904 50 0 JHAARO CCCN1C(=O)N(CCC)C(=O)C2(Cc3ccccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C1=O ZINC000035877186 569719760 /nfs/dbraw/zinc/71/97/60/569719760.db2.gz FDZVNLPKYWINNK-DEOSSOPVSA-N 1 0 474.605 3.531 50 0 JHAARO CC[NH+]1CCN(c2cc(C)nc(SCc3cccc(C(=O)NCc4cccnc4)c3)n2)CC1 ZINC000095925544 569730213 /nfs/dbraw/zinc/73/02/13/569730213.db2.gz CNROYLIKKJRUOS-UHFFFAOYSA-N 1 0 462.623 3.544 50 0 JHAARO O=C1C[C@@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1CCc1ccccc1 ZINC000096562020 569741092 /nfs/dbraw/zinc/74/10/92/569741092.db2.gz QTRYFTRMCOVMCP-AREMUKBSSA-N 1 0 453.586 3.764 50 0 JHAARO O=C(CSc1n[nH]c(C=Cc2ccc(F)cc2)n1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000096941425 569744053 /nfs/dbraw/zinc/74/40/53/569744053.db2.gz DCJLMBUSHRHUSA-FLIBITNWSA-N 1 0 451.571 3.987 50 0 JHAARO CCCNC(=S)N1CCC2(CC1)N[C@H]([C@@H](C)CC)C(=O)N2C1CC[NH+](Cc2ccccc2)CC1 ZINC000036028062 569751163 /nfs/dbraw/zinc/75/11/63/569751163.db2.gz LKILRSJWGMPWAS-XUZZJYLKSA-N 1 0 485.742 3.574 50 0 JHAARO CC[NH+]1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCC4CC4)o3)n2)CC1 ZINC000036029932 569751324 /nfs/dbraw/zinc/75/13/24/569751324.db2.gz JGGGOKIJCJIVIW-UHFFFAOYSA-N 1 0 457.644 3.941 50 0 JHAARO COCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCSCC1)C[C@H](O)COCc1ccccc1 ZINC000036249933 569758158 /nfs/dbraw/zinc/75/81/58/569758158.db2.gz MOPPMQJMGXLSTR-DEOSSOPVSA-N 1 0 497.661 3.921 50 0 JHAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@H]2c2ccc(OC)cc2OC)CC1 ZINC000036344196 569766934 /nfs/dbraw/zinc/76/69/34/569766934.db2.gz MUQPORKCNZTBQK-VWLOTQADSA-N 1 0 464.610 3.636 50 0 JHAARO Cc1sc2nc(CS[C@H](C)C(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)[nH]c(=O)c2c1C ZINC000036697684 569780107 /nfs/dbraw/zinc/78/01/07/569780107.db2.gz BIYKOMTWKNFGHK-AEFFLSMTSA-N 1 0 456.637 3.614 50 0 JHAARO O=C(NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000037253093 569781928 /nfs/dbraw/zinc/78/19/28/569781928.db2.gz WJIKERFASHCTQI-MBSDFSHPSA-N 1 0 494.032 3.833 50 0 JHAARO COCC[NH+]1CCN(c2nc3nn(-c4cccc(F)c4)c(N)c3c(-c3cccc(Cl)c3)n2)CC1 ZINC000037359499 569783884 /nfs/dbraw/zinc/78/38/84/569783884.db2.gz JTHOWPJUJIJCJG-UHFFFAOYSA-N 1 0 481.963 3.626 50 0 JHAARO COc1ccc(-n2nc3nc(NCC[NH+](C)C)nc(-c4ccc(F)c(Cl)c4)c3c2N)cc1 ZINC000037376265 569784352 /nfs/dbraw/zinc/78/43/52/569784352.db2.gz JFYVYSGYPBJIEW-UHFFFAOYSA-N 1 0 455.925 3.839 50 0 JHAARO COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC([N@@H+]3CCO[C@H](C)C3)CC2)cc1 ZINC000040135647 569817410 /nfs/dbraw/zinc/81/74/10/569817410.db2.gz QRDRTQHXHFFKMZ-HXUWFJFHSA-N 1 0 460.578 3.873 50 0 JHAARO C[NH+](C)CCN(C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)c1cccc(Br)c1 ZINC000040157914 569821769 /nfs/dbraw/zinc/82/17/69/569821769.db2.gz PFRBGTHDPJHIRO-HXUWFJFHSA-N 1 0 460.372 3.775 50 0 JHAARO CCC1=C(C(=O)OC)[C@@H](c2cccc(OC)c2)N2C(CC(=O)NCC[NH+]3CCCCC3)=CSC2=N1 ZINC000102763886 569822654 /nfs/dbraw/zinc/82/26/54/569822654.db2.gz RMLCNEMWRCUXHG-XMMPIXPASA-N 1 0 498.649 3.825 50 0 JHAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2C(=O)CSc1nnnn1-c1c(C)cc(C)cc1C ZINC000103001400 569831376 /nfs/dbraw/zinc/83/13/76/569831376.db2.gz CWZXJGYEANDEOS-IFMALSPDSA-N 1 0 462.623 3.823 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@@H](O)COC(C)C ZINC000169677935 569869011 /nfs/dbraw/zinc/86/90/11/569869011.db2.gz IAPHRFVREFQWFG-IFMALSPDSA-N 1 0 460.640 3.669 50 0 JHAARO COCCCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169678936 569869408 /nfs/dbraw/zinc/86/94/08/569869408.db2.gz ZVOBCXGXGRHSIF-GMAHTHKFSA-N 1 0 461.528 3.721 50 0 JHAARO Cc1cc(=O)c(C(=O)N[C@H](C)C[NH+]2C[C@H](C)C[C@@H](C)C2)nn1-c1ccccc1C(F)(F)F ZINC000195529529 569873509 /nfs/dbraw/zinc/87/35/09/569873509.db2.gz FSLPRWVLGXBJGR-BZUAXINKSA-N 1 0 450.505 3.656 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000245228609 570055727 /nfs/dbraw/zinc/05/57/27/570055727.db2.gz XGYLPXHEVUQKNI-LEWJYISDSA-N 1 0 467.662 3.540 50 0 JHAARO COC[C@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000245279021 570061392 /nfs/dbraw/zinc/06/13/92/570061392.db2.gz ASSOXEGVBQNBGJ-ZJSXRUAMSA-N 1 0 474.667 3.917 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000245309432 570063051 /nfs/dbraw/zinc/06/30/51/570063051.db2.gz CTJUCMWBVGATGH-XYQHTRRXSA-N 1 0 479.964 3.503 50 0 JHAARO O=C1[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1c1ccccc1 ZINC000247803818 570069487 /nfs/dbraw/zinc/06/94/87/570069487.db2.gz HJRPWMQCDYZUOL-GYKHTSFTSA-N 1 0 463.537 3.713 50 0 JHAARO CC(C)[N@H+](CCCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)C1CCCCC1 ZINC000247998968 570072450 /nfs/dbraw/zinc/07/24/50/570072450.db2.gz NDOBEIZYIGFNAP-FGZHOGPDSA-N 1 0 492.711 3.530 50 0 JHAARO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(=O)C(C)(C)C)c(OC)c1 ZINC000248231950 570076435 /nfs/dbraw/zinc/07/64/35/570076435.db2.gz ATOYITPMNRJLAL-BJESRGMDSA-N 1 0 460.530 3.834 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248343147 570078246 /nfs/dbraw/zinc/07/82/46/570078246.db2.gz ZVENPOCPTBEMON-GSRZOBFVSA-N 1 0 469.463 3.753 50 0 JHAARO COc1ccc2c3c1O[C@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)c1c(O)c3ccccc3c(O)c12 ZINC000252494995 570082137 /nfs/dbraw/zinc/08/21/37/570082137.db2.gz OKEAVKXCBCXNTC-VLWYHKLTSA-N 1 0 469.537 3.882 50 0 JHAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000252517926 570083007 /nfs/dbraw/zinc/08/30/07/570083007.db2.gz VGEHIZAWOWIWDW-GKAYAJSDSA-N 1 0 456.329 3.733 50 0 JHAARO COc1ccc([C@@H]2[C@@H](C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 ZINC000253411210 570097695 /nfs/dbraw/zinc/09/76/95/570097695.db2.gz OILQJUJLILEBSB-KBCQWCIPSA-N 1 0 461.606 3.986 50 0 biogenic JHAARO CC(C)C[N@@H+]1CC[C@H](CN(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3cccs3)C2=O)C1 ZINC000299762156 570174660 /nfs/dbraw/zinc/17/46/60/570174660.db2.gz RQARSKOANCXBOJ-ZBLYBZFDSA-N 1 0 481.662 3.771 50 0 JHAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+][C@H]4CCCN(Cc5ccccc5)C4)CC3)cc2)CC1 ZINC000299776184 570176134 /nfs/dbraw/zinc/17/61/34/570176134.db2.gz LFDITWRZOSJPGW-NDEPHWFRSA-N 1 0 489.708 3.687 50 0 JHAARO COC[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccc(C)o4)n[nH]2)CCO3)C1 ZINC000299798474 570177296 /nfs/dbraw/zinc/17/72/96/570177296.db2.gz SLQNOHUVWTYCHT-FQEVSTJZSA-N 1 0 464.566 3.871 50 0 JHAARO CC[NH+](CC)CCNC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)Oc2ccccc21 ZINC000003035933 194214096 /nfs/dbraw/zinc/21/40/96/194214096.db2.gz ZXGMXSCHWSPRDD-RCCKNPSSSA-N 1 0 472.383 3.674 50 0 JHAARO Cn1cc(C2=C(c3c4ccccc4n4c3C[C@H](C[NH+](C)C)CC4)C(=O)NC2=O)c2ccccc21 ZINC000003783756 194361672 /nfs/dbraw/zinc/36/16/72/194361672.db2.gz FXGHOAZJQNLNFD-QGZVFWFLSA-N 1 0 452.558 3.824 50 0 investigational JHAARO COc1cc2c(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cn(CC(C)C)c(=O)c2cc1OC ZINC000004078227 194375373 /nfs/dbraw/zinc/37/53/73/194375373.db2.gz NKJGZGXUVHMUIL-KDURUIRLSA-N 1 0 457.615 3.773 50 0 JHAARO COc1cc2c(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)cn(CC(C)C)c(=O)c2cc1OC ZINC000004078231 194375577 /nfs/dbraw/zinc/37/55/77/194375577.db2.gz NKJGZGXUVHMUIL-OALUTQOASA-N 1 0 457.615 3.773 50 0 JHAARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)CN2c3cc(Cl)ccc3Oc3ncccc3C2=O)C1 ZINC000009151503 194568077 /nfs/dbraw/zinc/56/80/77/194568077.db2.gz LWZLKMKMIQPJML-IAGOWNOFSA-N 1 0 456.974 3.972 50 0 JHAARO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000009789830 194965659 /nfs/dbraw/zinc/96/56/59/194965659.db2.gz NKHDLHDBCKZMAS-UHFFFAOYSA-N 1 0 467.591 3.674 50 0 JHAARO COc1ccc(CCN(C)C(=O)[C@@H]2CCC[N@H+](Cc3cc(OC)c(OC)c(OC)c3)C2)cc1OC ZINC000009933448 195025335 /nfs/dbraw/zinc/02/53/35/195025335.db2.gz ZSVFHKDJJXZKOL-OAQYLSRUSA-N 1 0 486.609 3.643 50 0 JHAARO COc1cc2c(cc1OC)[C@H](C)[N@H+](C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@@H]31)CC2 ZINC000012659817 195079669 /nfs/dbraw/zinc/07/96/69/195079669.db2.gz KVFNXTACKHFLKO-RQMZEXTKSA-N 1 0 455.595 3.908 50 0 biogenic JHAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 ZINC000012680431 195084088 /nfs/dbraw/zinc/08/40/88/195084088.db2.gz CRYQQKCEHOBHQR-NRFANRHFSA-N 1 0 457.527 3.786 50 0 JHAARO CCOc1cc2c(cc1C[NH2+]Cc1ccc(O[C@H](C)C(=O)N(C)C)c(OCC)c1)O[C@@H](C)C2 ZINC000012690772 195088080 /nfs/dbraw/zinc/08/80/80/195088080.db2.gz KAAXIMSLPKXLMR-ZWKOTPCHSA-N 1 0 456.583 3.953 50 0 JHAARO Cc1ccc(N2C(=O)N(CC(=O)NC[C@H](c3cccs3)[NH+]3CCC(C)CC3)C(=O)[C@H]2C)cc1 ZINC000012731317 195098686 /nfs/dbraw/zinc/09/86/86/195098686.db2.gz DQYHYCUYHSFBBS-TZIWHRDSSA-N 1 0 468.623 3.803 50 0 JHAARO CC(C)[NH+]1CCC(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)CC1 ZINC000012755794 195108503 /nfs/dbraw/zinc/10/85/03/195108503.db2.gz YIPUKCUOOJTZOB-UHFFFAOYSA-N 1 0 480.428 3.853 50 0 JHAARO CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)[NH+](C)C)cc1 ZINC000012756878 195108896 /nfs/dbraw/zinc/10/88/96/195108896.db2.gz KSBCCPSLYZBDQG-DEOSSOPVSA-N 1 0 471.667 3.686 50 0 JHAARO C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NCC(C)(C)[NH+]3CCCCC3)ccc2Cl)C1 ZINC000012765630 195113449 /nfs/dbraw/zinc/11/34/49/195113449.db2.gz LNEPTGGVWFVFBC-KRWDZBQOSA-N 1 0 456.052 3.755 50 0 JHAARO CC(C)(CNC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)[NH+]1CCCCC1 ZINC000012802156 195139821 /nfs/dbraw/zinc/13/98/21/195139821.db2.gz ALYTWOVFHWCWDK-UHFFFAOYSA-N 1 0 455.624 3.822 50 0 JHAARO COCCn1c(C)cc(O)c([C@@H](c2ccccc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1=O ZINC000020604628 195180587 /nfs/dbraw/zinc/18/05/87/195180587.db2.gz IWDCUPAFOJPSBW-RUZDIDTESA-N 1 0 451.542 3.559 50 0 JHAARO COc1ccc(NC(C)=O)cc1NC(=O)CN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000020766722 195222071 /nfs/dbraw/zinc/22/20/71/195222071.db2.gz ZYGYCMUYEJACGI-UHFFFAOYSA-N 1 0 470.573 3.980 50 0 JHAARO CCn1c2ccccc2c2cc(C[N@H+]3CCc4nnc([C@H](C)NC(=O)CCOC)n4CC3)ccc21 ZINC000020776982 195224229 /nfs/dbraw/zinc/22/42/29/195224229.db2.gz WSNFWFLPPMJHOB-IBGZPJMESA-N 1 0 474.609 3.678 50 0 JHAARO COc1ccc(-n2cc(C(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)c3ccccc3c2=O)cc1 ZINC000020904493 195244878 /nfs/dbraw/zinc/24/48/78/195244878.db2.gz JBSUJACXNVDDDK-UHFFFAOYSA-N 1 0 496.611 3.547 50 0 JHAARO C[NH+]1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)N[C@H]2CCOC(C)(C)C2)CC1 ZINC000020912553 195246173 /nfs/dbraw/zinc/24/61/73/195246173.db2.gz FFDMZOWCGNYLDB-DEOSSOPVSA-N 1 0 469.601 3.693 50 0 JHAARO CCc1nn(CC(=O)NCCC[N@H+](Cc2ccccc2)C(C)C)c(=O)c2cc3sc(C)cc3n21 ZINC000020862590 195233912 /nfs/dbraw/zinc/23/39/12/195233912.db2.gz CRGBAHWHGNBJLD-UHFFFAOYSA-N 1 0 479.650 3.998 50 0 JHAARO C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@@H+](Cc1cccc3cccnc31)CC2 ZINC000020991897 195262471 /nfs/dbraw/zinc/26/24/71/195262471.db2.gz FVVZVPGSHRQMHL-HXUWFJFHSA-N 1 0 454.578 3.695 50 0 JHAARO O=C(COc1ccc(-c2ncccn2)cc1C[N@@H+]1CCc2ccccc2C1)NCCc1ccccn1 ZINC000020995881 195264595 /nfs/dbraw/zinc/26/45/95/195264595.db2.gz FVBMPPBRQDZKNI-UHFFFAOYSA-N 1 0 479.584 3.835 50 0 JHAARO Cc1nn(-c2ccccc2)c2c1N(CCCC(=O)N1CC[NH+](C3CCCCC3)CC1)C(=O)CS2 ZINC000021154650 195284637 /nfs/dbraw/zinc/28/46/37/195284637.db2.gz JDKTZHUFNTVPRL-UHFFFAOYSA-N 1 0 481.666 3.877 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Cc1ccccc1 ZINC000021903149 195329005 /nfs/dbraw/zinc/32/90/05/195329005.db2.gz FBGOULAUMWNOMF-NRFANRHFSA-N 1 0 478.058 3.807 50 0 JHAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000058355740 195378256 /nfs/dbraw/zinc/37/82/56/195378256.db2.gz LNNMCMNLFSNRRC-PMACEKPBSA-N 1 0 459.974 3.890 50 0 JHAARO Cc1ccc(CN2CCCn3nc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc3C2=O)cc1 ZINC000021933581 195335627 /nfs/dbraw/zinc/33/56/27/195335627.db2.gz YXGBKAGTHMPOGD-UHFFFAOYSA-N 1 0 471.605 3.632 50 0 JHAARO CN1c2cc(C(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc2N2CCCC[C@H]2C1=O ZINC000021938594 195337789 /nfs/dbraw/zinc/33/77/89/195337789.db2.gz SUSGUQSVCZVPMC-DEOSSOPVSA-N 1 0 496.055 3.617 50 0 JHAARO C[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058157432 195367559 /nfs/dbraw/zinc/36/75/59/195367559.db2.gz ODMUHLLGFBKAMT-VQTJNVASSA-N 1 0 473.568 3.544 50 0 JHAARO CC[NH+]1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)Nc2ccc(N3CCOCC3)cc2C)CC1 ZINC000058327061 195377517 /nfs/dbraw/zinc/37/75/17/195377517.db2.gz BLYKAVRNVIAMBQ-HXUWFJFHSA-N 1 0 469.605 3.995 50 0 JHAARO COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)[NH2+][C@@H](C)C4)cc3)n[nH]2)cc(OC)c1 ZINC000095616598 129917369 /nfs/dbraw/zinc/91/73/69/129917369.db2.gz VRQMAABPASPXMW-HDICACEKSA-N 1 0 463.582 3.651 50 0 investigational JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C[S@](=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C ZINC000102801049 130310238 /nfs/dbraw/zinc/31/02/38/130310238.db2.gz VBJFEHIABHLBAK-JJVXONKQSA-N 1 0 491.654 3.687 50 0 JHAARO CC(=O)N1CCCc2cc(S(=O)(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc21 ZINC000033077325 519563366 /nfs/dbraw/zinc/56/33/66/519563366.db2.gz HLYNKQPRHKTSSY-UHFFFAOYSA-N 1 0 476.042 3.830 50 0 JHAARO CC(C)CNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000033034341 519741556 /nfs/dbraw/zinc/74/15/56/519741556.db2.gz DDUSWPWPFFPHOM-UHFFFAOYSA-N 1 0 472.655 3.580 50 0 JHAARO CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC[NH+](C)C)CC(=O)N32)cc1 ZINC000002158124 519840361 /nfs/dbraw/zinc/84/03/61/519840361.db2.gz GLNJAUHWOSRMOG-SQHAQQRYSA-N 1 0 458.606 3.928 50 0 biogenic JHAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4ccc(OCC)c(OC)c4)c(C)c32)CC1 ZINC000033048477 519860611 /nfs/dbraw/zinc/86/06/11/519860611.db2.gz QYLDNZVHFNSELE-UHFFFAOYSA-N 1 0 483.638 3.869 50 0 JHAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(NC(C)=O)cc4)c(C)c32)CC1 ZINC000033048467 519861212 /nfs/dbraw/zinc/86/12/12/519861212.db2.gz KPJQJORZRBGGDV-UHFFFAOYSA-N 1 0 452.584 3.742 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@@H](O)COCC(C)C ZINC000036309952 520318283 /nfs/dbraw/zinc/31/82/83/520318283.db2.gz ARFKNZJTKKSPEL-GGAORHGYSA-N 1 0 474.667 3.917 50 0 JHAARO CC[NH+](CC)CCN1C(=O)c2cc(-c3ccc(OC)cc3)nn2C[C@@]1(C)C(=O)NC1CCCCC1 ZINC000021853231 520660781 /nfs/dbraw/zinc/66/07/81/520660781.db2.gz SNKLFOCAXXLEOA-MHZLTWQESA-N 1 0 481.641 3.564 50 0 JHAARO CC[NH+](CC)CCNC(=O)[C@@H]1CCCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc32)C1 ZINC000008594489 520678282 /nfs/dbraw/zinc/67/82/82/520678282.db2.gz YHQRDVPFKPOATO-LJQANCHMSA-N 1 0 484.048 3.760 50 0 JHAARO CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036310160 520797787 /nfs/dbraw/zinc/79/77/87/520797787.db2.gz FZCWRTHGQAJSSU-OFNKIYASSA-N 1 0 478.630 3.892 50 0 JHAARO CC[NH+](CC)[C@@H](CNC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)Cc1ccccc1 ZINC000023197814 520833026 /nfs/dbraw/zinc/83/30/26/520833026.db2.gz GRAUPRJOWXUFJY-JOCHJYFZSA-N 1 0 457.565 3.886 50 0 JHAARO CCOC(=O)N1CCC([NH2+][C@H]2CCc3c(sc4ncn(Cc5ccc(C)cc5)c(=O)c43)C2)CC1 ZINC000012453717 520930777 /nfs/dbraw/zinc/93/07/77/520930777.db2.gz KXKRUATYSPKWPD-FQEVSTJZSA-N 1 0 480.634 3.883 50 0 JHAARO CCN(CC)c1onc(-c2ccccc2)c1C[N@H+](CCN1CCOCC1)C[C@H](O)Cc1ccccc1 ZINC000036208271 520936139 /nfs/dbraw/zinc/93/61/39/520936139.db2.gz JBTOIIJXCDPDHD-AREMUKBSSA-N 1 0 492.664 3.926 50 0 JHAARO CCOC(=O)N1CCN(c2nc3cc(OC)c(OC)cc3cc2C[NH2+]Cc2ccc(F)cc2)CC1 ZINC000012197027 520961531 /nfs/dbraw/zinc/96/15/31/520961531.db2.gz BHLDPHQAJOGTHM-UHFFFAOYSA-N 1 0 482.556 3.959 50 0 JHAARO CC1CC[NH+](CCNC(=O)c2c(=O)n(-c3ccc(F)cc3)cc3c2CC(C)(C)CC3=O)CC1 ZINC000065000255 521013785 /nfs/dbraw/zinc/01/37/85/521013785.db2.gz ORAMGRGHUKSDEX-UHFFFAOYSA-N 1 0 453.558 3.593 50 0 JHAARO CCC(=O)N(CC[NH+]1CCCCC1)CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1 ZINC000033545989 521086764 /nfs/dbraw/zinc/08/67/64/521086764.db2.gz SMJYMQLPQGCALH-UHFFFAOYSA-N 1 0 499.652 3.901 50 0 JHAARO CCOc1ccc([C@@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CC[NH+](CC)CC2)cc1 ZINC000023478434 521230240 /nfs/dbraw/zinc/23/02/40/521230240.db2.gz YOUSNXXJTQQBET-VWLOTQADSA-N 1 0 451.567 3.629 50 0 JHAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cnn(-c3ccccc3OC)c1)CC2 ZINC000014746945 521525705 /nfs/dbraw/zinc/52/57/05/521525705.db2.gz VWYZFJMHAJKEGW-UHFFFAOYSA-N 1 0 499.615 3.667 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@@H](O)COCC ZINC000036309230 521537667 /nfs/dbraw/zinc/53/76/67/521537667.db2.gz DXUYJOQAAKCDIC-IRLDBZIGSA-N 1 0 460.640 3.671 50 0 JHAARO CCOC(=O)c1cnn(-c2ccc(C)cc2)c1CN1CCC([N@@H+]2CCC[C@H](C(=O)OCC)C2)CC1 ZINC000012245359 521578327 /nfs/dbraw/zinc/57/83/27/521578327.db2.gz QCOCNDIJMYZSOO-NRFANRHFSA-N 1 0 482.625 3.597 50 0 JHAARO CCOC(=O)c1ncoc1-c1ccccc1C(=O)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000033131136 521600502 /nfs/dbraw/zinc/60/05/02/521600502.db2.gz XOKVUFSKNDAWOM-UHFFFAOYSA-N 1 0 480.540 3.600 50 0 JHAARO CCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)C[C@H](O)COCc1ccccc1 ZINC000036151009 521679668 /nfs/dbraw/zinc/67/96/68/521679668.db2.gz XSIKBNCWALNVTE-DEOSSOPVSA-N 1 0 465.594 3.968 50 0 JHAARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)c4cccc(Br)c4)ccc3n2C)CC1 ZINC000022822182 521689597 /nfs/dbraw/zinc/68/95/97/521689597.db2.gz LEAMADHCQMFOEP-UHFFFAOYSA-N 1 0 456.388 3.726 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nc4ccccc4n3CCOC)cc2)CC1 ZINC000014639588 521698737 /nfs/dbraw/zinc/69/87/37/521698737.db2.gz VXRXQBYAEDINMT-UHFFFAOYSA-N 1 0 453.612 3.555 50 0 JHAARO COc1c2c(cc(C[C@H]3CC(C[NH2+]Cc4cccc(C(F)(F)F)c4)=NO3)c1OC)OCO2 ZINC000012418044 521884796 /nfs/dbraw/zinc/88/47/96/521884796.db2.gz LNILFWUOUPSEQT-KRWDZBQOSA-N 1 0 452.429 3.929 50 0 JHAARO COc1cc(-c2noc([C@@H]([NH2+]C[C@@H](O)COCc3ccccc3)C(C)C)n2)cc(OC)c1OC ZINC000036160489 521919428 /nfs/dbraw/zinc/91/94/28/521919428.db2.gz BVUFGUWYNWODKH-KNQAVFIVSA-N 1 0 471.554 3.627 50 0 JHAARO CNC(=O)c1nn(Cc2ccccc2)c2c1C[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)CC2 ZINC000014752961 521927942 /nfs/dbraw/zinc/92/79/42/521927942.db2.gz MOZHVDNDUHJLNH-SFHVURJKSA-N 1 0 458.484 3.837 50 0 JHAARO COc1cc(CC(=O)N(CC[NH+](C)C)Cc2cc3cccc(C)c3nc2N(C)C)cc(OC)c1OC ZINC000014954628 522314534 /nfs/dbraw/zinc/31/45/34/522314534.db2.gz HLQJNYHXZTVHTR-UHFFFAOYSA-N 1 0 494.636 3.768 50 0 JHAARO CN(CCCC(=O)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1)S(=O)(=O)c1cccs1 ZINC000022619689 522720996 /nfs/dbraw/zinc/72/09/96/522720996.db2.gz SGSKSDXZAMVQLZ-LJQANCHMSA-N 1 0 470.060 3.756 50 0 JHAARO C[N@H+](CCNC(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)no2)CC1)Cc1ccccc1 ZINC000021714276 522844131 /nfs/dbraw/zinc/84/41/31/522844131.db2.gz PLNIYFGBMTXDOL-UHFFFAOYSA-N 1 0 453.974 3.855 50 0 JHAARO C[N@H+](CCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)C1CCCCC1 ZINC000033131378 522860594 /nfs/dbraw/zinc/86/05/94/522860594.db2.gz YDGGDVQCBHIZIT-UHFFFAOYSA-N 1 0 456.052 3.899 50 0 JHAARO COc1cc2c(cc1OC)[C@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@@H](c1ccccc1F)N(C)C2=O ZINC000004799395 523043792 /nfs/dbraw/zinc/04/37/92/523043792.db2.gz AEIYJYCUJACQTN-IZZNHLLZSA-N 1 0 497.611 3.992 50 0 JHAARO COc1cc2c(cc1OC)[C@H]1[C@@H](C(=O)NCCC[NH+]3CCCCCC3)c3ccccc3C(=O)N1CC2 ZINC000008661509 523053264 /nfs/dbraw/zinc/05/32/64/523053264.db2.gz DEZABVZIBIRLPL-SVBPBHIXSA-N 1 0 491.632 3.923 50 0 JHAARO C[N@H+](Cc1cnn(-c2ccc(F)cc2)c1)C1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1 ZINC000014889621 523507675 /nfs/dbraw/zinc/50/76/75/523507675.db2.gz BPLFPJHHCQNUKM-UHFFFAOYSA-N 1 0 477.584 3.585 50 0 JHAARO COCCN1C(=O)N(Cc2ccccc2)C2(CC[NH+](Cc3c[nH]nc3-c3ccc(F)cc3)CC2)C1=O ZINC000014746056 523801264 /nfs/dbraw/zinc/80/12/64/523801264.db2.gz JTOYDCGAEMETNO-UHFFFAOYSA-N 1 0 491.567 3.661 50 0 JHAARO CCc1cc2c(ncnc2N2CCC[C@H](C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)C2)s1 ZINC000033078428 523850203 /nfs/dbraw/zinc/85/02/03/523850203.db2.gz AEYRGNHBXCQUQH-NRFANRHFSA-N 1 0 492.693 3.799 50 0 JHAARO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](Cc2ccc(SC)cc2)CC3)cc1 ZINC000014542291 523945245 /nfs/dbraw/zinc/94/52/45/523945245.db2.gz XBTRCXKCKGDNQU-UHFFFAOYSA-N 1 0 453.608 3.888 50 0 JHAARO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CC[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000020461844 524022891 /nfs/dbraw/zinc/02/28/91/524022891.db2.gz FBEZSLYEKHOGOY-RMKNXTFCSA-N 1 0 476.577 3.623 50 0 JHAARO CN(C(=O)C[NH+](C)C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)COc2ccccc2Cl)CC1 ZINC000014995183 524041870 /nfs/dbraw/zinc/04/18/70/524041870.db2.gz IZXJGGPRMHBUOD-HSZRJFAPSA-N 1 0 490.019 3.728 50 0 JHAARO C[C@@H](C(=O)NCC[NH+](C)C)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 ZINC000033115165 524186656 /nfs/dbraw/zinc/18/66/56/524186656.db2.gz YDEBUNGFOXNJOC-OAQYLSRUSA-N 1 0 473.621 3.705 50 0 JHAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2cccc(CN3c4ccccc4C(=O)N4CCC[C@@H]4C3=O)c2)C1 ZINC000035459438 524222267 /nfs/dbraw/zinc/22/22/67/524222267.db2.gz UZUOPSCSEHJPNP-QFQXNSOFSA-N 1 0 488.632 3.690 50 0 JHAARO COc1cccc2c1OCCC[N@@H+]([C@@H]1CCc3c(c(C(=O)N(C)Cc4ccccc4)nn3C)C1)C2 ZINC000014743854 524233797 /nfs/dbraw/zinc/23/37/97/524233797.db2.gz XSZJQAYGYVYUKY-JOCHJYFZSA-N 1 0 474.605 3.843 50 0 JHAARO C[C@H](Cc1ccc2c(c1)OCO2)C[NH+]1CCC2(C[C@H]2C(=O)NCCc2nc3ccccc3n2C)CC1 ZINC000012242578 524707094 /nfs/dbraw/zinc/70/70/94/524707094.db2.gz UGEMCZGDBJGXKP-IRLDBZIGSA-N 1 0 488.632 3.942 50 0 JHAARO COc1ccc(OC)c(C[NH+]2CCC([C@]3(CCCc4ccccc4)NC(=O)NC3=O)CC2)c1 ZINC000012213697 524823765 /nfs/dbraw/zinc/82/37/65/524823765.db2.gz VONBUFUPOYVTLO-SANMLTNESA-N 1 0 451.567 3.517 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000015972376 524928115 /nfs/dbraw/zinc/92/81/15/524928115.db2.gz NWUKDWPMLUHLRC-JLMYGFKKSA-N 1 0 494.526 3.783 50 0 JHAARO COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N[C@@H]4CC[N@H+](Cc5ccccc5)C4)c3C)ncc1CC2 ZINC000014961094 525506319 /nfs/dbraw/zinc/50/63/19/525506319.db2.gz IDNBSTLWNUGPSN-HSZRJFAPSA-N 1 0 494.599 3.749 50 0 JHAARO CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1C[C@@H](O)C[NH+]1CCCC1 ZINC000012525278 525551555 /nfs/dbraw/zinc/55/15/55/525551555.db2.gz XXRQZRXGTQDFHR-RBBKRZOGSA-N 1 0 452.624 3.717 50 0 JHAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)c1cc(-c2ccccn2)nc2ccccc21 ZINC000033267232 526314558 /nfs/dbraw/zinc/31/45/58/526314558.db2.gz BXZKEDQNKSYCFX-UHFFFAOYSA-N 1 0 451.574 3.844 50 0 JHAARO c1ccc(Cn2c(SCCN3CCOCC3)nnc2C2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000014992855 526479402 /nfs/dbraw/zinc/47/94/02/526479402.db2.gz MJUUCBVOTBTMOI-UHFFFAOYSA-N 1 0 478.666 3.525 50 0 JHAARO O=C([C@H]1CCCO1)N1CCN(CCOc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000014972556 526543568 /nfs/dbraw/zinc/54/35/68/526543568.db2.gz GECMCXYDCFREGQ-GDLZYMKVSA-N 1 0 491.676 3.843 50 0 JHAARO Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC([C@@H](C)C(=O)NCC[NH+]2CCCC2)CC1 ZINC000065007082 526575004 /nfs/dbraw/zinc/57/50/04/526575004.db2.gz WVKVYFJTWBHGFL-QGZVFWFLSA-N 1 0 472.630 3.958 50 0 JHAARO O=C(c1coc2c1C(=O)CCC2)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1 ZINC000014994141 526898220 /nfs/dbraw/zinc/89/82/20/526898220.db2.gz ZQPAFCBABJYNED-OAQYLSRUSA-N 1 0 467.610 3.518 50 0 JHAARO Cc1nc(N2CCC([N@@H+]3CCC[C@@H](OCc4ccccc4)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000014997435 526962657 /nfs/dbraw/zinc/96/26/57/526962657.db2.gz BESFGJYCHAGXET-HSZRJFAPSA-N 1 0 494.661 3.992 50 0 JHAARO O=C(Nc1ccc(N2CCC([NH2+]C[C@H](c3ccncc3)N3CCOCC3)CC2)cc1)C1CCCC1 ZINC000020137456 527221741 /nfs/dbraw/zinc/22/17/41/527221741.db2.gz CFVXGJVBASQAFN-HHHXNRCGSA-N 1 0 477.653 3.842 50 0 JHAARO O=C(Nc1cccc(C(=O)NCCC[NH+]2CCCC2)c1)c1nnc(COc2ccc(F)cc2)s1 ZINC000033027723 527328339 /nfs/dbraw/zinc/32/83/39/527328339.db2.gz VESITIIWGUPWEE-UHFFFAOYSA-N 1 0 483.569 3.724 50 0 JHAARO O=C(Nc1cccc(F)c1)c1nnc(COc2ccc(C(=O)NCC[NH+]3CCCCC3)cc2)s1 ZINC000033114268 527352595 /nfs/dbraw/zinc/35/25/95/527352595.db2.gz CKMOHISFFLJCLA-UHFFFAOYSA-N 1 0 483.569 3.724 50 0 JHAARO O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)N1CCC([NH+]2CCCCC2)CC1 ZINC000020415747 527423632 /nfs/dbraw/zinc/42/36/32/527423632.db2.gz XSDHCYUTWPSWLW-UHFFFAOYSA-N 1 0 483.616 3.876 50 0 JHAARO O[C@@H](COc1ccc(Br)cc1Br)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022836303 527659708 /nfs/dbraw/zinc/65/97/08/527659708.db2.gz GHRVFJFVENJZOZ-GOSISDBHSA-N 1 0 484.232 3.769 50 0 JHAARO O=C(NCCC[NH+]1CCCCCC1)c1cccc(CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)c1 ZINC000035459426 527665562 /nfs/dbraw/zinc/66/55/62/527665562.db2.gz OHVMXQIEWURCGS-SANMLTNESA-N 1 0 488.632 3.834 50 0 JHAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)[C@@H]1CCCN(C(=O)c2cccc(Cl)c2)C1 ZINC000046043759 527666222 /nfs/dbraw/zinc/66/62/22/527666222.db2.gz ISLOZFXQYLWNAI-JOCHJYFZSA-N 1 0 475.077 3.649 50 0 JHAARO CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2C[N@H+](C)C2CCCCC2)cc1 ZINC000096319189 536113831 /nfs/dbraw/zinc/11/38/31/536113831.db2.gz KRCZILFRRWDXDX-UHFFFAOYSA-N 1 0 465.641 3.502 50 0 JHAARO CCOc1ccc(C[NH+]2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC ZINC000000819319 553785899 /nfs/dbraw/zinc/78/58/99/553785899.db2.gz OKCZKXFWPPNOFQ-UHFFFAOYSA-N 1 0 455.574 3.794 50 0 aggregator JHAARO O[C@H]1c2cc(Br)cc(Br)c2OCC1(CN1CCCC1)C[NH+]1CCCC1 ZINC000001102036 553908148 /nfs/dbraw/zinc/90/81/48/553908148.db2.gz BJBPAZVHXHHEHX-SFHVURJKSA-N 1 0 474.237 3.815 50 0 JHAARO CC[NH+](CC)CCCN1CC(=O)N2[C@H](c3ccccc3OC)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002111713 554050535 /nfs/dbraw/zinc/05/05/35/554050535.db2.gz YORGVAPIXLFCHD-WNCULLNHSA-N 1 0 474.605 3.593 50 0 biogenic JHAARO CC[C@]1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c3ncnc1NCCC[NH+](C)C ZINC000002343359 554156933 /nfs/dbraw/zinc/15/69/33/554156933.db2.gz XLJMRKANRMPATN-XMMPIXPASA-N 1 0 470.643 3.681 50 0 JHAARO CCOc1cc(C[NH2+]CCSc2nnnn2C)cc(Br)c1OCc1ccccc1 ZINC000008437914 554588783 /nfs/dbraw/zinc/58/87/83/554588783.db2.gz BYVGHTJAPCUMAU-UHFFFAOYSA-N 1 0 478.416 3.832 50 0 JHAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1 ZINC000008856789 554752834 /nfs/dbraw/zinc/75/28/34/554752834.db2.gz GJNBAISSZRNGTM-ICSRJNTNSA-N 1 0 454.987 3.551 50 0 JHAARO CCOc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3ccc(OC)c(OC)c3)CC2)CC1 ZINC000009113823 554900932 /nfs/dbraw/zinc/90/09/32/554900932.db2.gz WYYXZHIZLBZVCE-UHFFFAOYSA-N 1 0 467.610 3.663 50 0 JHAARO CC1=C(C(=O)Nc2ccc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)cc2)SCCO1 ZINC000009115293 554902147 /nfs/dbraw/zinc/90/21/47/554902147.db2.gz MKJDDZOXURITEZ-UHFFFAOYSA-N 1 0 451.592 3.798 50 0 JHAARO CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000009191302 554963448 /nfs/dbraw/zinc/96/34/48/554963448.db2.gz REYPZJUNBUDBBF-UHFFFAOYSA-N 1 0 474.557 3.952 50 0 JHAARO CCCC[N@H+](CCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)Cc1ccco1 ZINC000009211116 554980701 /nfs/dbraw/zinc/98/07/01/554980701.db2.gz UHWRADIRDBKSEV-OAQYLSRUSA-N 1 0 493.656 3.781 50 0 JHAARO CC(C)[N@H+](CCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)Cc1ccccc1 ZINC000009211302 554981266 /nfs/dbraw/zinc/98/12/66/554981266.db2.gz GXZUGAAQWJWJBH-UHFFFAOYSA-N 1 0 489.668 3.796 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc3ccccc3n2)c1 ZINC000009244539 555019826 /nfs/dbraw/zinc/01/98/26/555019826.db2.gz QIVOMXUMWOFSFG-UHFFFAOYSA-N 1 0 495.649 3.660 50 0 JHAARO COc1ccc([C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)[NH+]2CCCCC2)cc1 ZINC000009315781 555091130 /nfs/dbraw/zinc/09/11/30/555091130.db2.gz NISSLYMUYLBBQA-DQEYMECFSA-N 1 0 475.589 3.973 50 0 JHAARO COc1ccc(-c2noc(N3CCC(C(=O)NCCC[NH+]4[C@H](C)CCC[C@H]4C)CC3)n2)cc1 ZINC000009405545 555164662 /nfs/dbraw/zinc/16/46/62/555164662.db2.gz NNNMIEKGZAKHDE-RTBURBONSA-N 1 0 455.603 3.731 50 0 JHAARO Cc1c(C(=O)NCC[N@H+](Cc2ccco2)C2CCCC2)sc2nc3n(c(=O)c12)CCCC3 ZINC000009405745 555165082 /nfs/dbraw/zinc/16/50/82/555165082.db2.gz GPIUOBNBZKVMHX-UHFFFAOYSA-N 1 0 454.596 3.870 50 0 JHAARO COc1ccc(-c2c(C)[nH]nc2-c2ccc(OCC[NH+]3CCC(C(N)=O)CC3)c(C)c2O)cc1 ZINC000009418544 555185663 /nfs/dbraw/zinc/18/56/63/555185663.db2.gz DRGWIXHNZJBCFM-UHFFFAOYSA-N 1 0 464.566 3.651 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2CCC(C)CC2)[C@@H]1c1cccs1 ZINC000009432635 555202006 /nfs/dbraw/zinc/20/20/06/555202006.db2.gz AZUOPYYMCLZPOF-ZEQRLZLVSA-N 1 0 469.651 3.913 50 0 JHAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1 ZINC000009439293 555209142 /nfs/dbraw/zinc/20/91/42/555209142.db2.gz BAHLQKXBLBHIKI-UHFFFAOYSA-N 1 0 495.988 3.721 50 0 JHAARO Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)Cc2ccco2)cc1 ZINC000009487036 555262754 /nfs/dbraw/zinc/26/27/54/555262754.db2.gz XCBHFOCZTBWNCP-UHFFFAOYSA-N 1 0 481.618 3.560 50 0 JHAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1 ZINC000009506838 555290441 /nfs/dbraw/zinc/29/04/41/555290441.db2.gz BCKYCKHMHNXPMZ-UHFFFAOYSA-N 1 0 497.448 3.782 50 0 JHAARO CC[NH+](CC)CCC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 ZINC000009506872 555290641 /nfs/dbraw/zinc/29/06/41/555290641.db2.gz DNBIVZOTJFCUGX-FQEVSTJZSA-N 1 0 465.704 3.948 50 0 JHAARO CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000009528436 555322507 /nfs/dbraw/zinc/32/25/07/555322507.db2.gz HMMSPODYYBRONB-HSZRJFAPSA-N 1 0 477.696 3.512 50 0 JHAARO COc1ccccc1[C@H](CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21)[NH+]1CCCC1 ZINC000009544861 555337078 /nfs/dbraw/zinc/33/70/78/555337078.db2.gz HBWZPIBWDVEZFC-DEOSSOPVSA-N 1 0 468.557 3.961 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)CC1 ZINC000009642543 555355270 /nfs/dbraw/zinc/35/52/70/555355270.db2.gz XDOPTWFUXQTVLF-UHFFFAOYSA-N 1 0 470.639 3.646 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)C1CCN(c2nc3cccnc3s2)CC1 ZINC000009725100 555457954 /nfs/dbraw/zinc/45/79/54/555457954.db2.gz WNQXBIZTPJHIFY-UHFFFAOYSA-N 1 0 499.084 3.890 50 0 JHAARO Cc1ccc(C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1NC(=O)C1=CSCCO1 ZINC000009739857 555471296 /nfs/dbraw/zinc/47/12/96/555471296.db2.gz LIKMMUYCYOKEIJ-UHFFFAOYSA-N 1 0 498.624 3.620 50 0 JHAARO CC[NH+](CC)CCn1c2c(c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc1=O)CCC2 ZINC000009745427 555476823 /nfs/dbraw/zinc/47/68/23/555476823.db2.gz IWQQRNLGCRMUOM-UHFFFAOYSA-N 1 0 468.545 3.823 50 0 JHAARO COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCC[NH+](CC(C)C)CC(C)C)cc2)cc1 ZINC000009833351 555535801 /nfs/dbraw/zinc/53/58/01/555535801.db2.gz GMIRCWDNLHYIKS-UHFFFAOYSA-N 1 0 489.682 3.908 50 0 JHAARO CC[NH+](CC)CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3Cl)c(C)n2n1 ZINC000009841137 555543971 /nfs/dbraw/zinc/54/39/71/555543971.db2.gz RQPQOVUFWKNEHL-UHFFFAOYSA-N 1 0 475.062 3.926 50 0 JHAARO OCCN1CC[NH+](CCCn2c(-c3ccc(Br)cc3)cn3c4ccccc4nc32)CC1 ZINC000019939347 555557481 /nfs/dbraw/zinc/55/74/81/555557481.db2.gz HTQACKZLSFVPQQ-UHFFFAOYSA-N 1 0 482.426 3.719 50 0 JHAARO CC(C)[C@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000013815612 555629280 /nfs/dbraw/zinc/62/92/80/555629280.db2.gz DTMMRGKUCSLGOK-PABYOWBDSA-N 1 0 458.345 3.570 50 0 JHAARO O=C(Nc1ccc(N2CCC([NH2+]C[C@@H](c3ccncc3)N3CCOCC3)CC2)cc1)C1CCCC1 ZINC000020137460 555661000 /nfs/dbraw/zinc/66/10/00/555661000.db2.gz CFVXGJVBASQAFN-MHZLTWQESA-N 1 0 477.653 3.842 50 0 JHAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000014165104 555717997 /nfs/dbraw/zinc/71/79/97/555717997.db2.gz AGMAKNGMJUZLAG-ZEQRLZLVSA-N 1 0 471.557 3.830 50 0 JHAARO C[NH+](C)[C@H](CNc1nc(CN2CCOCC2)nc2sc3c(c21)CCC3)c1cccc(F)c1 ZINC000014164950 555718004 /nfs/dbraw/zinc/71/80/04/555718004.db2.gz GDEQARKFOACMBF-LJQANCHMSA-N 1 0 455.603 3.866 50 0 JHAARO Cc1nn2c(nc(C)cc2N2CCC(C(=O)NC(=O)C3CC[NH2+]CC3)CC2)c1-c1ccc(Cl)cc1 ZINC000020279923 555750819 /nfs/dbraw/zinc/75/08/19/555750819.db2.gz SMSIZJSFKKGAEM-UHFFFAOYSA-N 1 0 495.027 3.525 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)cc2C)CC1 ZINC000011323737 555772601 /nfs/dbraw/zinc/77/26/01/555772601.db2.gz BGHPQYRGXJJZIO-UHFFFAOYSA-N 1 0 452.574 3.767 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1 ZINC000020355102 555782479 /nfs/dbraw/zinc/78/24/79/555782479.db2.gz IQNXRXWFXZSDIT-UHFFFAOYSA-N 1 0 452.668 3.865 50 0 JHAARO COc1ccc(CN2C(=O)N(CC(C)C)C3(CC[NH+](Cc4cccc(O)c4)CC3)C2=O)cc1 ZINC000014530894 555817984 /nfs/dbraw/zinc/81/79/84/555817984.db2.gz DPGUUZBWDLASSE-UHFFFAOYSA-N 1 0 451.567 3.856 50 0 JHAARO Cc1ccccc1-c1cccc(C[NH+]2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCC(C)C)c1 ZINC000014534222 555822898 /nfs/dbraw/zinc/82/28/98/555822898.db2.gz XIKXXRJADMQARE-UHFFFAOYSA-N 1 0 476.621 3.792 50 0 JHAARO CCOCCCNC(=O)CC[C@H]1C[N@H+](CC(C)C)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000011788876 555823127 /nfs/dbraw/zinc/82/31/27/555823127.db2.gz ZACGLVXNQQHPFT-UKILVPOCSA-N 1 0 476.681 3.617 50 0 JHAARO CCc1nc2cc(C(=O)N(C)CC3CC[NH+](C)CC3)cc(NC(=O)c3ccccc3OC)c2n1C ZINC000011789615 555824443 /nfs/dbraw/zinc/82/44/43/555824443.db2.gz LXVBIMIUILXZFC-UHFFFAOYSA-N 1 0 477.609 3.810 50 0 JHAARO CC[N@@H+]1CCC[C@H](CN(C)C(=O)c2cc(NC(=O)COC)cc3ncn(CCc4ccccc4)c32)C1 ZINC000011790515 555826248 /nfs/dbraw/zinc/82/62/48/555826248.db2.gz QDWBIWAGSGGHMP-JOCHJYFZSA-N 1 0 491.636 3.668 50 0 JHAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCc2cccs2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014538120 555827630 /nfs/dbraw/zinc/82/76/30/555827630.db2.gz IIWIFBBXKHJBHM-RBUKOAKNSA-N 1 0 467.566 3.986 50 0 JHAARO COc1cccc(C[NH+]2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3CC(C)C)c1 ZINC000014539811 555829674 /nfs/dbraw/zinc/82/96/74/555829674.db2.gz OCTSOKXEZFIWPR-UHFFFAOYSA-N 1 0 464.610 3.978 50 0 JHAARO CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2 ZINC000014541421 555832038 /nfs/dbraw/zinc/83/20/38/555832038.db2.gz DQIRGZNOBIEWNY-QFIPXVFZSA-N 1 0 450.627 3.724 50 0 JHAARO COc1cc2c(cc1C[N@@H+]1CCC[C@H](n3cc(C(=O)NCCO)nn3)C1)oc(C)c2-c1ccccc1 ZINC000014999010 555843295 /nfs/dbraw/zinc/84/32/95/555843295.db2.gz SYFPYZDHVSCIAB-NRFANRHFSA-N 1 0 489.576 3.568 50 0 JHAARO COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)C[NH+]3CCCCC3)CC2)[C@H]1OC ZINC000011868820 555845709 /nfs/dbraw/zinc/84/57/09/555845709.db2.gz QDCGGBUEXKMWOJ-SXOMAYOGSA-N 1 0 491.632 3.541 50 0 JHAARO Cc1ncsc1CCC(=O)NCc1nc(-c2cccc(NC(=O)[C@@H]3CCC[N@@H+](C)C3)c2)oc1C ZINC000015003089 555848228 /nfs/dbraw/zinc/84/82/28/555848228.db2.gz ONJWXVXBPXOGBJ-LJQANCHMSA-N 1 0 481.622 3.944 50 0 JHAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(OC)c(O)c2)CCO3)C1 ZINC000011969018 555872979 /nfs/dbraw/zinc/87/29/79/555872979.db2.gz XUKFWSXXEMQEQW-HSZRJFAPSA-N 1 0 481.637 3.876 50 0 JHAARO CC1CC[NH+]([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)c2ccc(Cl)cc2)CC1 ZINC000011998639 555881536 /nfs/dbraw/zinc/88/15/36/555881536.db2.gz ONRJYQWTSOUNMP-JOCHJYFZSA-N 1 0 490.025 3.610 50 0 JHAARO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2COC)C1 ZINC000012039779 555892561 /nfs/dbraw/zinc/89/25/61/555892561.db2.gz QFBRDGWPKYPICG-GOSISDBHSA-N 1 0 468.627 3.710 50 0 JHAARO CCN(CC)C(=O)[C@H]1CCC[N@@H+]([C@H]2CCC(=O)N(Cc3cc4c(cc3Cl)OCO4)CC2)C1 ZINC000012134264 555912802 /nfs/dbraw/zinc/91/28/02/555912802.db2.gz VQGJWSVKQKWFJU-HKUYNNGSSA-N 1 0 464.006 3.530 50 0 JHAARO C[C@@H](CCN(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O)[NH+]1CCCC1 ZINC000012186103 555936703 /nfs/dbraw/zinc/93/67/03/555936703.db2.gz BHRIJDUABPJIJE-DWACAAAGSA-N 1 0 467.654 3.987 50 0 JHAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cc(F)ccc2F)CC1 ZINC000022580688 555939710 /nfs/dbraw/zinc/93/97/10/555939710.db2.gz XOMBPYJKKHZXRL-UHFFFAOYSA-N 1 0 492.592 3.534 50 0 JHAARO C[C@]1(C(=O)NC2CCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CC[NH+]1CCCCCC1 ZINC000015678191 555942969 /nfs/dbraw/zinc/94/29/69/555942969.db2.gz PIAVQUXEACOQJO-AREMUKBSSA-N 1 0 452.599 3.897 50 0 JHAARO CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CC[N@@H+](Cc1ccc3ncccc3c1)CC2 ZINC000012247869 555947016 /nfs/dbraw/zinc/94/70/16/555947016.db2.gz FXDKJOPHHCKALJ-QFIPXVFZSA-N 1 0 458.566 3.995 50 0 JHAARO Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)NCC1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000015727785 555966731 /nfs/dbraw/zinc/96/67/31/555966731.db2.gz FOXQWJATEVXGOI-UHFFFAOYSA-N 1 0 484.000 3.663 50 0 JHAARO O=c1[nH]c(CN2CC[NH+](Cc3ccccc3)CC2)nc2c(Br)cc(Br)cc12 ZINC000022932351 555985148 /nfs/dbraw/zinc/98/51/48/555985148.db2.gz BPVLUINUVYUTMA-UHFFFAOYSA-N 1 0 492.215 3.766 50 0 JHAARO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CC[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000022938947 555992307 /nfs/dbraw/zinc/99/23/07/555992307.db2.gz SOIHJMJAPOPIBF-JXMROGBWSA-N 1 0 476.577 3.623 50 0 JHAARO COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)c2)cc1 ZINC000012521198 555992622 /nfs/dbraw/zinc/99/26/22/555992622.db2.gz KOPSUWTXEASWLV-HSZRJFAPSA-N 1 0 471.554 3.668 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccccc1 ZINC000012521468 555992945 /nfs/dbraw/zinc/99/29/45/555992945.db2.gz NFAYEOCPWOPVPR-QFIPXVFZSA-N 1 0 459.518 3.798 50 0 JHAARO CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCC2([NH+](C)C)CCCC2)ccc1OC ZINC000012528946 555997759 /nfs/dbraw/zinc/99/77/59/555997759.db2.gz JRLLYHVNGDEVFD-UHFFFAOYSA-N 1 0 473.639 3.510 50 0 JHAARO CCn1c2c(nc(CCC(=O)NCCC[N@H+](C)C3CCCCC3)c1=O)c(C)nn2-c1ccccc1 ZINC000015780040 555998746 /nfs/dbraw/zinc/99/87/46/555998746.db2.gz GAWCRQSRRSFKLE-UHFFFAOYSA-N 1 0 478.641 3.614 50 0 JHAARO O=C(Nc1cccc(N2CCC([NH2+]CC3(N4CCOCC4)CCCCC3)CC2)c1)c1cccnc1 ZINC000023159352 556026529 /nfs/dbraw/zinc/02/65/29/556026529.db2.gz QYQDLIKCYSAJJK-UHFFFAOYSA-N 1 0 477.653 3.927 50 0 JHAARO CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccs2)[NH+](C)C)c1 ZINC000023243151 556033655 /nfs/dbraw/zinc/03/36/55/556033655.db2.gz PBZHMUNFRAMFRX-OAQYLSRUSA-N 1 0 457.621 3.996 50 0 JHAARO C[NH+]1CCN(c2ccc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)cn2)CC1 ZINC000023318306 556040574 /nfs/dbraw/zinc/04/05/74/556040574.db2.gz JUGNGXSSDXURPE-UHFFFAOYSA-N 1 0 452.562 3.616 50 0 JHAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 ZINC000023408910 556052116 /nfs/dbraw/zinc/05/21/16/556052116.db2.gz ZYWUUMHYOQPMOZ-UHFFFAOYSA-N 1 0 482.581 3.939 50 0 JHAARO CC[NH+]1CCN([C@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 ZINC000023478441 556074759 /nfs/dbraw/zinc/07/47/59/556074759.db2.gz QVXJWDUUXFMLNY-XMMPIXPASA-N 1 0 452.986 3.686 50 0 JHAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)nc2n(c3=O)CCCCC2)CC1 ZINC000023684747 556083370 /nfs/dbraw/zinc/08/33/70/556083370.db2.gz RTWNPHXOJHHVOU-UHFFFAOYSA-N 1 0 465.985 3.780 50 0 JHAARO CCc1cccc2c1NC(=O)[C@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 ZINC000015957569 556089080 /nfs/dbraw/zinc/08/90/80/556089080.db2.gz ZZJFQBONDSFONH-MVPDCNEZSA-N 1 0 471.601 3.935 50 0 biogenic JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015959270 556091145 /nfs/dbraw/zinc/09/11/45/556091145.db2.gz FKJSGNLOBVBLTD-YDXRHMNESA-N 1 0 479.580 3.509 50 0 biogenic JHAARO O=C1Nc2c(cccc2Cl)[C@]12[NH2+][C@H](Cc1ccccc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015967623 556093814 /nfs/dbraw/zinc/09/38/14/556093814.db2.gz PNXBTSJDAGGTCW-SQVYLTPJSA-N 1 0 485.971 3.546 50 0 biogenic JHAARO O=C1Nc2c(cccc2Cl)[C@]12[NH2+][C@@H](Cc1ccccc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015967619 556093887 /nfs/dbraw/zinc/09/38/87/556093887.db2.gz PNXBTSJDAGGTCW-WYNJNVBPSA-N 1 0 485.971 3.546 50 0 biogenic JHAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SC[C@@H]1C[N@H+](CC(C)C)CCO1)n2CC ZINC000023866365 556094902 /nfs/dbraw/zinc/09/49/02/556094902.db2.gz OVTNGSWOTAHZTP-SFHVURJKSA-N 1 0 468.689 3.536 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015990379 556102539 /nfs/dbraw/zinc/10/25/39/556102539.db2.gz FHIXKGYRGKAFAC-VKDGWMQASA-N 1 0 469.463 3.551 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016010293 556109854 /nfs/dbraw/zinc/10/98/54/556109854.db2.gz VJYHLEUEKVPNLU-CMCWBKRRSA-N 1 0 470.356 3.987 50 0 JHAARO Cc1sc2nc(CN3CC[NH+](C[C@@H](O)CO[C@@H](C)c4ccc(Cl)cc4)CC3)[nH]c(=O)c2c1C ZINC000025229410 556205907 /nfs/dbraw/zinc/20/59/07/556205907.db2.gz HPUSREDQHCVTOK-OXJNMPFZSA-N 1 0 491.057 3.511 50 0 JHAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)C1 ZINC000027146736 556274731 /nfs/dbraw/zinc/27/47/31/556274731.db2.gz JJNUAKCOHHUXKY-ULCRDSCMSA-N 1 0 453.627 3.928 50 0 JHAARO COc1cc(C[NH2+]Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)ccc1OCc1ccccc1 ZINC000013109876 556310013 /nfs/dbraw/zinc/31/00/13/556310013.db2.gz JZGJEUYRJCZRSS-QFIPXVFZSA-N 1 0 469.607 3.737 50 0 JHAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 ZINC000013119776 556331920 /nfs/dbraw/zinc/33/19/20/556331920.db2.gz MKZTWDQFEOOCQB-UHFFFAOYSA-N 1 0 454.036 3.699 50 0 JHAARO CCOc1cc(C[NH2+]C[C@H](Cc2ccccc2)N(CC)CC)ccc1O[C@H](C)C(=O)N(C)C ZINC000030902912 556387664 /nfs/dbraw/zinc/38/76/64/556387664.db2.gz YAXBBGQWVRKGLH-QPPBQGQZSA-N 1 0 455.643 3.984 50 0 JHAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](C(C)C)[NH2+][C@]23C(=O)Nc2ccc(Br)cc23)c1 ZINC000057093659 569594408 /nfs/dbraw/zinc/59/44/08/569594408.db2.gz OHQKKBISFSUHKK-UQNRQAKVSA-N 1 0 488.382 3.887 50 0 JHAARO O=C(CSc1nnnn1C1CCCC1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057315400 569597008 /nfs/dbraw/zinc/59/70/08/569597008.db2.gz IDBQZJGAIYXMSE-UHFFFAOYSA-N 1 0 477.638 3.841 50 0 JHAARO COc1ccc(NC(=O)c2nnc(CCCC(=O)NCC[C@@H](C)[NH+]3CCCCCC3)s2)cc1 ZINC000032987829 569609690 /nfs/dbraw/zinc/60/96/90/569609690.db2.gz MAXFEBYROSFKIP-GOSISDBHSA-N 1 0 473.643 3.893 50 0 JHAARO O=C(CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCCC[NH+]1CCCCC1 ZINC000032995227 569610093 /nfs/dbraw/zinc/61/00/93/569610093.db2.gz YJQAMQJLRBXBPW-UHFFFAOYSA-N 1 0 450.008 3.759 50 0 JHAARO O=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)NCCCN1CC[NH+](C2CCCCC2)CC1 ZINC000032995327 569610281 /nfs/dbraw/zinc/61/02/81/569610281.db2.gz STTNYKGZQGUVDB-UHFFFAOYSA-N 1 0 498.697 3.570 50 0 JHAARO C[NH+](C)CCCN(C(c1ccccc1)c1ccccc1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC000062620872 569613391 /nfs/dbraw/zinc/61/33/91/569613391.db2.gz NEKTVWHSAWKAEF-UHFFFAOYSA-N 1 0 486.659 3.822 50 0 JHAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2nc(=O)c3scc(-c4ccccc4F)c3[nH]2)CC1 ZINC000064611619 569622992 /nfs/dbraw/zinc/62/29/92/569622992.db2.gz OVESIGWAEWLRMZ-UHFFFAOYSA-N 1 0 485.629 3.855 50 0 JHAARO Cc1ccc(-c2nc3sc(N(C)CC(=O)NCC[NH+](C)C)nn3c2NC2CCCCC2)cc1 ZINC000064703964 569624633 /nfs/dbraw/zinc/62/46/33/569624633.db2.gz QTYXLSSNXRVBEX-UHFFFAOYSA-N 1 0 469.659 3.625 50 0 JHAARO CCC[NH+]1CCN(C(=O)CN(C)c2nn3c(nc(-c4ccc(F)cc4)c3NC(C)(C)C)s2)CC1 ZINC000064703890 569624646 /nfs/dbraw/zinc/62/46/46/569624646.db2.gz UBLQNOWWCNJFNE-UHFFFAOYSA-N 1 0 487.649 3.798 50 0 JHAARO O=C(NCC[NH+]1CCCCCC1)C1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1 ZINC000064873566 569641183 /nfs/dbraw/zinc/64/11/83/569641183.db2.gz CKSHTJCRIURKEM-UHFFFAOYSA-N 1 0 487.648 3.653 50 0 JHAARO COCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1)C(=O)C1CCCCC1 ZINC000034834716 569664857 /nfs/dbraw/zinc/66/48/57/569664857.db2.gz UAQGWGQMFDZDIL-UHFFFAOYSA-N 1 0 467.658 3.878 50 0 JHAARO O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)ncn2)C1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000065245162 569669990 /nfs/dbraw/zinc/66/99/90/569669990.db2.gz COXLUVUVRDDWCP-QFIPXVFZSA-N 1 0 462.642 3.828 50 0 JHAARO O=C(CN1CC=C(c2cnn(-c3ccccc3)c2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000035404201 569691473 /nfs/dbraw/zinc/69/14/73/569691473.db2.gz ODBCDSSWWMSHOI-UHFFFAOYSA-N 1 0 455.606 3.742 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc2c(cc(C(=O)NC[C@H]3CC[N@H+](Cc4ccc(C)cc4)C3)n2C)c1 ZINC000035561113 569704301 /nfs/dbraw/zinc/70/43/01/569704301.db2.gz TZHCKHJOLOUNDE-JOCHJYFZSA-N 1 0 496.677 3.769 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCC[N@@H+]4CCc5ccccc5C4)CC3)[nH]c2c1 ZINC000035562000 569704588 /nfs/dbraw/zinc/70/45/88/569704588.db2.gz ZRVYXQBINZQXRY-UHFFFAOYSA-N 1 0 488.632 3.983 50 0 JHAARO COCCC[N@@H+](Cc1cccn1Cc1cccc(F)c1)C[C@@H](O)COc1ccc(OC)cc1 ZINC000035840834 569713971 /nfs/dbraw/zinc/71/39/71/569713971.db2.gz BIGPQOOPSPICRG-XMMPIXPASA-N 1 0 456.558 3.963 50 0 JHAARO CC(C)Sc1ccccc1N1CC[NH+](CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000096027679 569732110 /nfs/dbraw/zinc/73/21/10/569732110.db2.gz HNLGSAIHJGHITN-UHFFFAOYSA-N 1 0 452.624 3.793 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](CC)CC2)N(CC)C(=O)N[C@H]1c1cccc(Cl)c1Cl ZINC000035991366 569744314 /nfs/dbraw/zinc/74/43/14/569744314.db2.gz UVCUUMZZNMTFPG-FQEVSTJZSA-N 1 0 469.413 3.534 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)N(CC)C(=O)N[C@@H]1c1cccc(C)c1 ZINC000035991449 569744506 /nfs/dbraw/zinc/74/45/06/569744506.db2.gz RTVPLDMIDVDTNO-AREMUKBSSA-N 1 0 476.621 3.716 50 0 JHAARO CCCNC(=S)N1CCC2(CC1)N[C@H]([C@H](C)CC)C(=O)N2C1CC[NH+](Cc2ccccc2)CC1 ZINC000036028064 569751172 /nfs/dbraw/zinc/75/11/72/569751172.db2.gz LKILRSJWGMPWAS-ZJSXRUAMSA-N 1 0 485.742 3.574 50 0 JHAARO CCOC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2F)CC1 ZINC000036340400 569763738 /nfs/dbraw/zinc/76/37/38/569763738.db2.gz IMIIXWZKSNWEBM-HSZRJFAPSA-N 1 0 464.585 3.701 50 0 JHAARO CCCC[C@H](O)C[NH+]1CCN(c2nc(C)nc(COC)c2Cc2c(F)cccc2Cl)CC1 ZINC000036340864 569764193 /nfs/dbraw/zinc/76/41/93/569764193.db2.gz JXASAJUHDBHZNG-SFHVURJKSA-N 1 0 465.013 3.988 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)[NH+](C)C)cc1 ZINC000036398755 569775294 /nfs/dbraw/zinc/77/52/94/569775294.db2.gz IIEYDYFSKQRVML-HTAPYJJXSA-N 1 0 494.057 3.802 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3N3CC[NH+](C)CC3)cc2)cc1 ZINC000036773777 569780696 /nfs/dbraw/zinc/78/06/96/569780696.db2.gz REHZVKOBQAIFKE-UHFFFAOYSA-N 1 0 478.618 3.824 50 0 JHAARO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CC[N@@H+]1CCN(c2cccc(C)c2)[C@H](C)C1 ZINC000102738677 569818979 /nfs/dbraw/zinc/81/89/79/569818979.db2.gz AVHQSUKHXDQQSC-GOSISDBHSA-N 1 0 464.566 3.811 50 0 JHAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC[NH+](C)CC3)N2[C@H]1c1ccccc1Cl ZINC000102940399 569829458 /nfs/dbraw/zinc/82/94/58/569829458.db2.gz GABSBYFYTDVCMN-NRFANRHFSA-N 1 0 475.014 3.688 50 0 JHAARO CCC1=C(C(=O)OC)[C@H](c2ccccc2)N2C(CC(=O)NCC[C@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102940744 569829467 /nfs/dbraw/zinc/82/94/67/569829467.db2.gz LUAGUDCSDBTRAV-JPYJTQIMSA-N 1 0 468.623 3.815 50 0 JHAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC([NH+](C)C)CC3)N2[C@@H]1c1ccccc1F ZINC000103288772 569834322 /nfs/dbraw/zinc/83/43/22/569834322.db2.gz HXZNEKJMIOZFCU-HSZRJFAPSA-N 1 0 486.613 3.906 50 0 JHAARO Cn1ccnc1C(=O)[C@H]1CCCN(C(=O)CC[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3)C2)C1 ZINC000104360976 569845264 /nfs/dbraw/zinc/84/52/64/569845264.db2.gz TZDWTPRZPSGLDV-UKILVPOCSA-N 1 0 472.589 3.867 50 0 JHAARO COC[C@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000105004036 569849721 /nfs/dbraw/zinc/84/97/21/569849721.db2.gz ASSOXEGVBQNBGJ-QPPBQGQZSA-N 1 0 474.667 3.917 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COCC ZINC000105004994 569849860 /nfs/dbraw/zinc/84/98/60/569849860.db2.gz GKVVRBBSLNSRGE-SIKLNZKXSA-N 1 0 464.603 3.501 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000106806111 569855812 /nfs/dbraw/zinc/85/58/12/569855812.db2.gz YWNYZYIBJDIZLN-AMZZYFJHSA-N 1 0 451.526 3.888 50 0 JHAARO CC(C)NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12 ZINC000169677260 569868567 /nfs/dbraw/zinc/86/85/67/569868567.db2.gz NAYZNTXGXVJWJY-GMAHTHKFSA-N 1 0 461.528 3.972 50 0 JHAARO Cc1cccc(O[C@H](C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)C(=O)NCC2CC2)c1 ZINC000245279119 570061237 /nfs/dbraw/zinc/06/12/37/570061237.db2.gz DDDBOCODFKCZRH-ZEQKJWHPSA-N 1 0 466.578 3.679 50 0 JHAARO CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000245309073 570062865 /nfs/dbraw/zinc/06/28/65/570062865.db2.gz AODNNWZIFYOPJN-LUKWVAJMSA-N 1 0 458.514 3.542 50 0 JHAARO COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1 ZINC000245310411 570063229 /nfs/dbraw/zinc/06/32/29/570063229.db2.gz JCIZSPTVSDDPDB-POTDNYQPSA-N 1 0 479.536 3.845 50 0 JHAARO CC(C)OC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)CC1CC1 ZINC000245330316 570066585 /nfs/dbraw/zinc/06/65/85/570066585.db2.gz XPQDTYLTAXJNPG-XUZZJYLKSA-N 1 0 490.641 3.890 50 0 JHAARO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3ccc(C)c4C)[C@H]2C1=O ZINC000248342853 570078227 /nfs/dbraw/zinc/07/82/27/570078227.db2.gz YWKFYZTUKJPRKV-FVUXPIOYSA-N 1 0 479.964 3.705 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000249694569 570078664 /nfs/dbraw/zinc/07/86/64/570078664.db2.gz PEGRHPCEDBXBQM-DELVEFKNSA-N 1 0 451.526 3.685 50 0 JHAARO COc1cc2c(cc1OC)[C@H](C)[N@H+](C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@@H](O)[C@@H]31)CC2 ZINC000252694453 570094792 /nfs/dbraw/zinc/09/47/92/570094792.db2.gz KVFNXTACKHFLKO-BYDZIQJJSA-N 1 0 455.595 3.908 50 0 biogenic JHAARO CN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21 ZINC000253403438 570096900 /nfs/dbraw/zinc/09/69/00/570096900.db2.gz HEAQAKCUWTVONM-NFCJYOSASA-N 1 0 486.616 3.914 50 0 biogenic JHAARO COC(=O)C[C@H](c1ccccc1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585594 570171238 /nfs/dbraw/zinc/17/12/38/570171238.db2.gz KKDMVJIICOZVRG-OAQYLSRUSA-N 1 0 479.529 3.616 50 0 biogenic JHAARO Cc1cc(C)n(Cc2nnc(N3CC[NH+](Cc4ccccc4)CC3)n2CCOc2ccccc2)n1 ZINC000408524867 570185605 /nfs/dbraw/zinc/18/56/05/570185605.db2.gz YTQQBHKISRMJSB-UHFFFAOYSA-N 1 0 471.609 3.541 50 0 JHAARO CCOc1ccc(-n2nc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)c3ccccc3c2=O)cc1 ZINC000002943929 194175509 /nfs/dbraw/zinc/17/55/09/194175509.db2.gz NOTNKFVAJMPFSG-WOJBJXKFSA-N 1 0 462.594 3.882 50 0 JHAARO COc1ccc([C@H](CNC(=O)COc2ccc(F)cc2Br)[NH+]2CCCC2)cc1 ZINC000003459071 194330364 /nfs/dbraw/zinc/33/03/64/194330364.db2.gz DICBCOLAMXQRGX-IBGZPJMESA-N 1 0 451.336 3.929 50 0 JHAARO COc1ccc([C@@H]2[C@@H](C(=O)NCC[NH+](C)C)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000003661377 194355326 /nfs/dbraw/zinc/35/53/26/194355326.db2.gz XQNPSMIFSGFDJK-IZZNHLLZSA-N 1 0 475.564 3.993 50 0 JHAARO CCc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)NCC[N@H+](C)Cc2ccccc2)cc1 ZINC000003670364 194358042 /nfs/dbraw/zinc/35/80/42/194358042.db2.gz XRCZQIGMPRVZSP-HHHXNRCGSA-N 1 0 458.562 3.694 50 0 JHAARO Cc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)NCCC[NH+]2CCCCCC2)cc1C ZINC000003670335 194358067 /nfs/dbraw/zinc/35/80/67/194358067.db2.gz GFRSESNGXPILQB-AREMUKBSSA-N 1 0 450.583 3.883 50 0 JHAARO CC[NH+](CC)CCNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1 ZINC000003670481 194358223 /nfs/dbraw/zinc/35/82/23/194358223.db2.gz QAESPSSMYVLMRN-HSZRJFAPSA-N 1 0 489.414 3.721 50 0 JHAARO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CC[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000004296091 194387969 /nfs/dbraw/zinc/38/79/69/194387969.db2.gz QOVSPZOAZLWCIE-UHFFFAOYSA-N 1 0 464.566 3.731 50 0 JHAARO COc1cc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000009633679 194834431 /nfs/dbraw/zinc/83/44/31/194834431.db2.gz FGKUCQLHSMDIAV-UHFFFAOYSA-N 1 0 457.546 3.891 50 0 JHAARO COc1ccc(-n2nc(C(=O)NCCC[NH+]3CCCC3)c3c4ccccc4n(C)c3c2=O)cc1Cl ZINC000009693666 194897953 /nfs/dbraw/zinc/89/79/53/194897953.db2.gz IICFWQDQBNKCDH-UHFFFAOYSA-N 1 0 493.995 3.755 50 0 JHAARO COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C[N@H+](C)C3CCCCCC3)C2=O)cc1OC ZINC000009912143 195021939 /nfs/dbraw/zinc/02/19/39/195021939.db2.gz PRWKPVNYKXIYQX-QNGOZBTKSA-N 1 0 475.611 3.511 50 0 JHAARO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000009919660 195023409 /nfs/dbraw/zinc/02/34/09/195023409.db2.gz QCMMVOYBAIPOOU-UHFFFAOYSA-N 1 0 493.585 3.742 50 0 JHAARO Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000009950298 195032978 /nfs/dbraw/zinc/03/29/78/195032978.db2.gz MIKDBGFSIAORRM-UHFFFAOYSA-N 1 0 463.607 3.677 50 0 JHAARO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 ZINC000012599153 195044651 /nfs/dbraw/zinc/04/46/51/195044651.db2.gz CATLDYSHUHFARP-UHFFFAOYSA-N 1 0 462.015 3.697 50 0 JHAARO COc1cccc([C@@H](CNC(=O)COc2ccc(F)cc2Br)[NH+]2CCCC2)c1 ZINC000012758418 195109571 /nfs/dbraw/zinc/10/95/71/195109571.db2.gz CMAQMUMNWNBLJF-LJQANCHMSA-N 1 0 451.336 3.929 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccs1 ZINC000012785536 195127390 /nfs/dbraw/zinc/12/73/90/195127390.db2.gz IUWVTAUNSZZRGC-SFHVURJKSA-N 1 0 489.585 3.587 50 0 JHAARO COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)[NH+]2CCCC2)c1 ZINC000012788193 195129757 /nfs/dbraw/zinc/12/97/57/195129757.db2.gz KRIZYHWIGBNUAB-AREMUKBSSA-N 1 0 499.677 3.666 50 0 JHAARO CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[NH+](C)C)cc1 ZINC000012789029 195130150 /nfs/dbraw/zinc/13/01/50/195130150.db2.gz QWMHEMHAXAKOTP-HSZRJFAPSA-N 1 0 478.058 3.722 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)S3)CC1 ZINC000020737253 195213675 /nfs/dbraw/zinc/21/36/75/195213675.db2.gz ZTLHMWDMNVYRNZ-QJOMJCCJSA-N 1 0 450.608 3.529 50 0 JHAARO Cc1c(C[NH+]2CCC(n3nccc3NC(=O)CC(C)C)CC2)c(=O)n(-c2ccccc2)n1C ZINC000020785095 195225453 /nfs/dbraw/zinc/22/54/53/195225453.db2.gz KZRYNFZRFQLIPC-UHFFFAOYSA-N 1 0 450.587 3.503 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc2n(n1)CCCN(Cc1ccc(Cl)cc1)C2=O ZINC000021049751 195272598 /nfs/dbraw/zinc/27/25/98/195272598.db2.gz UIXHBFJNLZLAFJ-UHFFFAOYSA-N 1 0 492.023 3.977 50 0 JHAARO CC[NH+]1CCN([C@H](c2ccc(SC)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000021098330 195276082 /nfs/dbraw/zinc/27/60/82/195276082.db2.gz ULWDSLASSOBYLY-XMMPIXPASA-N 1 0 453.608 3.952 50 0 aggregator JHAARO CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CC[NH+](C4CCCCC4)CC3)CC2)c1C ZINC000021153844 195284280 /nfs/dbraw/zinc/28/42/80/195284280.db2.gz ZOVSAKBQNVYFNN-UHFFFAOYSA-N 1 0 486.657 3.527 50 0 JHAARO C[N@H+](CCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1)Cc1ccccc1 ZINC000021527868 195306269 /nfs/dbraw/zinc/30/62/69/195306269.db2.gz LFSSXRYXGCKLOZ-UHFFFAOYSA-N 1 0 465.557 3.559 50 0 JHAARO COc1ccc(-c2noc(N3CCC(C(=O)NC[C@@H]4CC[N@H+](Cc5ccc(C)cc5)C4)CC3)n2)cc1 ZINC000021945034 195340277 /nfs/dbraw/zinc/34/02/77/195340277.db2.gz BDDJQYFTPZAJCN-QFIPXVFZSA-N 1 0 489.620 3.908 50 0 JHAARO Cc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)[NH+]2CCCC2)o1 ZINC000058218933 195374199 /nfs/dbraw/zinc/37/41/99/195374199.db2.gz GWMUQFPDEBDRGS-QHCPKHFHSA-N 1 0 473.639 3.559 50 0 JHAARO CC[NH+](CC)CCOc1ccccc1NC(=O)NC[C@H](O)COc1cccc(C(F)(F)F)c1 ZINC000058293203 195376094 /nfs/dbraw/zinc/37/60/94/195376094.db2.gz FIEJEXLNXHYFCH-SFHVURJKSA-N 1 0 469.504 3.987 50 0 JHAARO CCNC(=O)N(CC[NH+](C)C)Cc1ccc(OS(=O)(=O)c2c(C)cccc2Cl)cc1 ZINC000096289423 130036066 /nfs/dbraw/zinc/03/60/66/130036066.db2.gz KVFMOOSWYSITMX-UHFFFAOYSA-N 1 0 453.992 3.509 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@H]2CCC[N@@H+]3CCCC[C@H]23)C12CCCC2 ZINC000096343862 130074067 /nfs/dbraw/zinc/07/40/67/130074067.db2.gz ODHLAEZTVHTILR-AGILITTLSA-N 1 0 453.627 3.566 50 0 JHAARO CC(C)Cc1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)cc1 ZINC000014879849 519438640 /nfs/dbraw/zinc/43/86/40/519438640.db2.gz AQVVUFJIQHWQHO-OAQYLSRUSA-N 1 0 461.610 3.791 50 0 JHAARO CC(=O)N1CCCSc2ccc(S(=O)(=O)NC[C@H]3CC[N@H+](Cc4ccc(C)cc4)C3)cc21 ZINC000064952290 519531631 /nfs/dbraw/zinc/53/16/31/519531631.db2.gz VPSVSRNOZYMTLJ-OAQYLSRUSA-N 1 0 473.664 3.644 50 0 JHAARO CC(=O)Nc1ccc(-c2cc(C(=O)NCCCN3CC[NH+](C)CC3)c3cc(C)ccc3n2)cc1 ZINC000033106393 519708043 /nfs/dbraw/zinc/70/80/43/519708043.db2.gz JTSYNDFRFDZPQM-UHFFFAOYSA-N 1 0 459.594 3.536 50 0 JHAARO CCC[NH+]1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4cccc(Cl)c4)c3c2=O)CC1 ZINC000020415858 519856133 /nfs/dbraw/zinc/85/61/33/519856133.db2.gz XFHZAXDGHMHZKW-UHFFFAOYSA-N 1 0 477.996 3.607 50 0 JHAARO CCC[NH+]1CCN(C(=O)c2ccc(OCc3nnc(C(=O)Nc4ccccc4F)s3)cc2)CC1 ZINC000033114319 519857141 /nfs/dbraw/zinc/85/71/41/519857141.db2.gz UGPZIVSPJSQSJJ-UHFFFAOYSA-N 1 0 483.569 3.676 50 0 JHAARO CCC[NH+]1CCN(CCNC(=O)c2cccc(Nc3ccc(-c4ccc(C)cc4)nn3)c2)CC1 ZINC000033257976 519858202 /nfs/dbraw/zinc/85/82/02/519858202.db2.gz YYORUHOCBLUBJE-UHFFFAOYSA-N 1 0 458.610 3.953 50 0 JHAARO CCCCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C)cc2C)c1 ZINC000033033327 520473267 /nfs/dbraw/zinc/47/32/67/520473267.db2.gz RSPHGONJGPZWHO-UHFFFAOYSA-N 1 0 472.655 3.776 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1 ZINC000004760313 520476453 /nfs/dbraw/zinc/47/64/53/520476453.db2.gz QBKDHDIUCUFQQE-DHIUTWEWSA-N 1 0 473.639 3.914 50 0 JHAARO CCOC(=O)C1CC[NH+]([C@@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 ZINC000017296960 520580649 /nfs/dbraw/zinc/58/06/49/520580649.db2.gz OMFKLNVRVXOQSC-SANMLTNESA-N 1 0 491.588 3.679 50 0 JHAARO CC[NH+](CC)CCCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nc2ccccc2c1=O ZINC000020075570 520638466 /nfs/dbraw/zinc/63/84/66/520638466.db2.gz BCTKQQSGBJDQHT-UHFFFAOYSA-N 1 0 490.637 3.932 50 0 JHAARO CCn1cc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)NCC[NH+](CC)CC)c2ccccc21 ZINC000020439099 520664590 /nfs/dbraw/zinc/66/45/90/520664590.db2.gz CIWSQVDXNPXHNA-MOHJPFBDSA-N 1 0 462.594 3.899 50 0 JHAARO CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCC[NH+]3CCCC3)c3ccccc3C(=O)N1CC2 ZINC000008661619 520799925 /nfs/dbraw/zinc/79/99/25/520799925.db2.gz LLDZXWVRJIELMX-SXOMAYOGSA-N 1 0 491.632 3.923 50 0 JHAARO CC1CC[NH+](CCCNC(=O)c2ccc(CN3c4ccccc4C(=O)N4CCC[C@@H]4C3=O)cc2)CC1 ZINC000035458410 521007053 /nfs/dbraw/zinc/00/70/53/521007053.db2.gz XPTHDLBJOFUQBT-AREMUKBSSA-N 1 0 488.632 3.690 50 0 JHAARO CCOC(=O)c1sc2nc(CN3CCOCC3)nc(NCCC[NH+]3CCC(C)CC3)c2c1C ZINC000023881759 521619183 /nfs/dbraw/zinc/61/91/83/521619183.db2.gz HWWBQODMOPZZRF-UHFFFAOYSA-N 1 0 475.659 3.543 50 0 JHAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1c2oc(C(=O)N3CCCCC3)c(C)c2cc(C)c1C ZINC000065010677 521641185 /nfs/dbraw/zinc/64/11/85/521641185.db2.gz GEQAQTZFGJXICR-LJQANCHMSA-N 1 0 461.628 3.747 50 0 JHAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc(N2CCC(C)CC2)c(S(=O)(=O)N2CCC(C)CC2)c1 ZINC000033053314 521656860 /nfs/dbraw/zinc/65/68/60/521656860.db2.gz PRJLOSOMRYVXTO-QHCPKHFHSA-N 1 0 490.714 3.558 50 0 JHAARO CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2 ZINC000014742630 521664005 /nfs/dbraw/zinc/66/40/05/521664005.db2.gz JHDNEYYWLHPYFA-JOCHJYFZSA-N 1 0 482.694 3.677 50 0 JHAARO CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCCC1)C2 ZINC000014747875 521664677 /nfs/dbraw/zinc/66/46/77/521664677.db2.gz YPYLQIGWPPXUEH-QFIPXVFZSA-N 1 0 450.627 3.724 50 0 JHAARO CC[NH+]1CCN(Cc2ccc(NC(=O)[C@H]3CCCN(c4nc5cccnc5s4)C3)cc2)CC1 ZINC000033045232 521688236 /nfs/dbraw/zinc/68/82/36/521688236.db2.gz RLKJQASXGISNSP-FQEVSTJZSA-N 1 0 464.639 3.684 50 0 JHAARO CC[C@@H](C(=O)NCCC[N@H+](C)Cc1ccccc1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971040 521839641 /nfs/dbraw/zinc/83/96/41/521839641.db2.gz DACFMWITCGCKSO-DEOSSOPVSA-N 1 0 486.620 3.788 50 0 JHAARO CC[C@@H](C[N@H+](C)Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCCS2 ZINC000064952313 522528745 /nfs/dbraw/zinc/52/87/45/522528745.db2.gz HDQOBGDJVNSSSM-FQEVSTJZSA-N 1 0 461.653 3.724 50 0 JHAARO C[N@H+](CCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)Cc1ccccc1 ZINC000033131368 522860129 /nfs/dbraw/zinc/86/01/29/522860129.db2.gz WVQVHGDWBZIECX-UHFFFAOYSA-N 1 0 464.031 3.767 50 0 JHAARO CCc1noc2nc(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)nc(N3CCCCC3)c12 ZINC000035457719 522921262 /nfs/dbraw/zinc/92/12/62/522921262.db2.gz WXFBOZAUZYBTLL-UHFFFAOYSA-N 1 0 476.625 3.884 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000035459815 523021122 /nfs/dbraw/zinc/02/11/22/523021122.db2.gz LRGIGBSTTYMQCT-SFHVURJKSA-N 1 0 476.108 3.963 50 0 JHAARO COC(=O)CC[C@H]1C[N@H+](Cc2cccc(OCc3ccccc3)c2)CC[C@H]1N1CCOCC1 ZINC000014995296 523122087 /nfs/dbraw/zinc/12/20/87/523122087.db2.gz NWJCMBAZIWWDAF-AZGAKELHSA-N 1 0 452.595 3.742 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+]([C@H](C)COC)CC2 ZINC000014748449 523288290 /nfs/dbraw/zinc/28/82/90/523288290.db2.gz CPUTXYSQWWLPPZ-HXUWFJFHSA-N 1 0 453.583 3.510 50 0 JHAARO COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CC[NH+](Cc3cccc(Cl)c3)CC2)C1=O ZINC000014992308 523805222 /nfs/dbraw/zinc/80/52/22/523805222.db2.gz QNLVCZVGJMITJY-AREMUKBSSA-N 1 0 486.012 3.740 50 0 JHAARO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](Cc2cn(C)c4ccccc24)CC3)cc1 ZINC000014748552 523945081 /nfs/dbraw/zinc/94/50/81/523945081.db2.gz BLLFTKRXGDNERP-UHFFFAOYSA-N 1 0 460.578 3.658 50 0 JHAARO CCc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)Cc3ccccc3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033916 524016029 /nfs/dbraw/zinc/01/60/29/524016029.db2.gz PDYDFVWAYXXQMC-UHFFFAOYSA-N 1 0 492.645 3.732 50 0 JHAARO COc1ccc(C[N@@H+]2CCCN(C(=O)c3cn(C)nc3-c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000048236905 524026563 /nfs/dbraw/zinc/02/65/63/524026563.db2.gz CCHPNQBPIHYLNW-UHFFFAOYSA-N 1 0 476.577 3.605 50 0 JHAARO CN1c2ccccc2[C@@]2(C1=O)[C@@H](C(=O)Nc1ccc(Br)cc1F)C[C@H]1CCC[N@@H+]12 ZINC000036146269 524036155 /nfs/dbraw/zinc/03/61/55/524036155.db2.gz PLFGFYKBRYRNEN-YGHRGLEHSA-N 1 0 458.331 3.883 50 0 biogenic JHAARO COc1ccc(C[NH2+][C@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(C(C)C)C2)c2ccccc12 ZINC000020455385 524094870 /nfs/dbraw/zinc/09/48/70/524094870.db2.gz NALLILJYBUZMEP-DHLKQENFSA-N 1 0 489.616 3.877 50 0 JHAARO C[C@@H](C(=O)N1CCC([C@@]2(CCc3ccccc3)NC(=O)N(CC[NH+](C)C)C2=O)CC1)c1ccccc1 ZINC000014971723 524100336 /nfs/dbraw/zinc/10/03/36/524100336.db2.gz DSBIXAPRVXOUNI-KPURRNSFSA-N 1 0 490.648 3.514 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCCCCC3)c2)cc1C ZINC000033121252 524323461 /nfs/dbraw/zinc/32/34/61/524323461.db2.gz HGSMKOSPQPHZJC-UHFFFAOYSA-N 1 0 484.666 3.838 50 0 JHAARO COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccs3)[NH+](C)C)c2)cc1 ZINC000022759652 524357441 /nfs/dbraw/zinc/35/74/41/524357441.db2.gz FQLGIIXXDMWOQX-OAQYLSRUSA-N 1 0 473.620 3.615 50 0 JHAARO COc1ccc(NC(=O)c2nnc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)s2)cc1 ZINC000033060177 524657449 /nfs/dbraw/zinc/65/74/49/524657449.db2.gz DXGCUQYHLPCGDI-UHFFFAOYSA-N 1 0 493.633 3.874 50 0 JHAARO COc1ccc(OC)c(C(=O)N(CC[NH+](C)C)Cc2cc3cccc(C)c3nc2N(C)C)c1 ZINC000012219121 524805170 /nfs/dbraw/zinc/80/51/70/524805170.db2.gz PABBGMBXBURASB-UHFFFAOYSA-N 1 0 450.583 3.830 50 0 JHAARO Cc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCCC[NH+]4CCCC4)c3)s2)cc1 ZINC000033027869 525450124 /nfs/dbraw/zinc/45/01/24/525450124.db2.gz SOWJNYIRGBLBSL-UHFFFAOYSA-N 1 0 479.606 3.894 50 0 JHAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000004127538 525558532 /nfs/dbraw/zinc/55/85/32/525558532.db2.gz ASANFQYZKSHHKR-CFRBSIFHSA-N 1 0 497.620 3.959 50 0 JHAARO Cc1c(C(=O)N(CCCOC(C)C)Cc2ccco2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000064957322 525564546 /nfs/dbraw/zinc/56/45/46/525564546.db2.gz WGYVFPKHGMDKHA-UHFFFAOYSA-N 1 0 471.627 3.802 50 0 JHAARO COc1ccc2c(c1)[nH]c(C(=O)NCCN1CC[NH+](C)CC1)c2Sc1ccc(Cl)cc1 ZINC000020466843 525598504 /nfs/dbraw/zinc/59/85/04/525598504.db2.gz UDWDWPBMEWJFTK-UHFFFAOYSA-N 1 0 459.015 3.958 50 0 JHAARO Cc1ccc(-c2cc3nc(C)cc(N4CCC(C(=O)NCCC[NH+]5CCCC5)CC4)n3n2)cc1 ZINC000033274933 525740873 /nfs/dbraw/zinc/74/08/73/525740873.db2.gz MHCXJSQCMNCXNR-UHFFFAOYSA-N 1 0 460.626 3.832 50 0 JHAARO COc1cccc(CN2C(=O)N[C@@](C)(C3CC[NH+](Cc4c[nH]c5ccccc45)CC3)C2=O)c1OC ZINC000014885696 525928984 /nfs/dbraw/zinc/92/89/84/525928984.db2.gz ZVEWXIGCUKATCB-MHZLTWQESA-N 1 0 476.577 3.908 50 0 JHAARO Cc1c2cnn(CC(=O)NCCC[N@@H+](C)C3CCCCC3)c(=O)c2c(C)n1Cc1ccccc1F ZINC000020417591 525994168 /nfs/dbraw/zinc/99/41/68/525994168.db2.gz ZKHNGBACCYAMSG-UHFFFAOYSA-N 1 0 481.616 3.773 50 0 JHAARO Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N(C)C4CC[NH+](C)CC4)cc3)coc2c1 ZINC000016045885 526122748 /nfs/dbraw/zinc/12/27/48/526122748.db2.gz LYUQMVVZBPBGTO-UHFFFAOYSA-N 1 0 455.580 3.637 50 0 JHAARO O=C([C@H]1CC(=O)Nc2ccccc21)N1CCOc2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2C1 ZINC000014979433 526527491 /nfs/dbraw/zinc/52/74/91/526527491.db2.gz ZXKAOBXBFLFJQA-SANMLTNESA-N 1 0 496.611 3.856 50 0 JHAARO Cc1nc(-c2ccc(C)cc2)sc1C(=O)N1CCC(CC(=O)NCC[NH+]2CCCC2)CC1 ZINC000065006408 526566631 /nfs/dbraw/zinc/56/66/31/526566631.db2.gz AZYQSUBXCUXCNF-UHFFFAOYSA-N 1 0 454.640 3.881 50 0 JHAARO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000014899754 527199740 /nfs/dbraw/zinc/19/97/40/527199740.db2.gz YJHFXKIETSPEIJ-UHFFFAOYSA-N 1 0 460.504 3.605 50 0 JHAARO O=S(=O)(NC[C@H](c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000022784496 527227248 /nfs/dbraw/zinc/22/72/48/527227248.db2.gz KNDRCXDMWBFHSJ-XMMPIXPASA-N 1 0 471.026 3.572 50 0 JHAARO O=C(Nc1cccc(C(=O)NCCC[NH+]2CCCCC2)c1)c1nnc(COc2ccccc2)s1 ZINC000033027247 527328934 /nfs/dbraw/zinc/32/89/34/527328934.db2.gz ALDFXSWARWIEAK-UHFFFAOYSA-N 1 0 479.606 3.975 50 0 JHAARO O=C(NC1CC1)[C@@H]1C[C@@H](Sc2ccccn2)CN1C1CC[NH+](CCc2ccccc2)CC1 ZINC000014983774 527491175 /nfs/dbraw/zinc/49/11/75/527491175.db2.gz DNHADHVWLVSHLH-RPWUZVMVSA-N 1 0 450.652 3.602 50 0 JHAARO Cc1nn(-c2ccc(-c3ccc(C)c(C)c3)nn2)c(C)c1S(=O)(=O)NCC[NH+]1CCCCCC1 ZINC000033308200 527518479 /nfs/dbraw/zinc/51/84/79/527518479.db2.gz BOIFCQONUNFYPW-UHFFFAOYSA-N 1 0 482.654 3.717 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000048546168 527667700 /nfs/dbraw/zinc/66/77/00/527667700.db2.gz XRVZWKCHWTXEEF-DEOSSOPVSA-N 1 0 485.028 3.770 50 0 JHAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000103129977 535926681 /nfs/dbraw/zinc/92/66/81/535926681.db2.gz HFHGFUWYQQRYPV-XRLCUDTISA-N 1 0 483.543 3.751 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccccc1F ZINC000004799150 554481139 /nfs/dbraw/zinc/48/11/39/554481139.db2.gz LVBLYCDUJKLATR-RPWUZVMVSA-N 1 0 471.573 3.602 50 0 JHAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)[NH2+][C@]23C(=O)Nc2c3cccc2C)c1 ZINC000008877847 554773357 /nfs/dbraw/zinc/77/33/57/554773357.db2.gz RRFIVXLACZXMEM-MBSHLRGSSA-N 1 0 455.580 3.530 50 0 biogenic JHAARO CC[N@@H+]1CCC[C@H]1CNC(=O)Cn1ncc2c3ccccc3n(Cc3cc(C)ccc3C)c2c1=O ZINC000008933203 554826868 /nfs/dbraw/zinc/82/68/68/554826868.db2.gz CFNSMQQACIGBDB-QFIPXVFZSA-N 1 0 471.605 3.617 50 0 JHAARO COc1ccc(CCN(C)C(=O)C2CC[NH+](Cc3cccc(OC)c3OC)CC2)cc1OC ZINC000008964367 554838241 /nfs/dbraw/zinc/83/82/41/554838241.db2.gz PNOOCETZARLAFG-UHFFFAOYSA-N 1 0 456.583 3.634 50 0 JHAARO COc1ccc([S@](=O)Cc2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)o2)cc1 ZINC000009115718 554902601 /nfs/dbraw/zinc/90/26/01/554902601.db2.gz ZTQNMLXQJCXNRX-YTTGMZPUSA-N 1 0 452.576 3.990 50 0 JHAARO CC1=C(C(=O)Nc2ccc(C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)cc2)SCCO1 ZINC000009117847 554907553 /nfs/dbraw/zinc/90/75/53/554907553.db2.gz MVPPHMSNLWFBJM-UHFFFAOYSA-N 1 0 480.634 3.562 50 0 JHAARO C[NH+](C)CCCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2c(cccc2F)s1 ZINC000009151913 554939242 /nfs/dbraw/zinc/93/92/42/554939242.db2.gz LEQYMNSAJVWLFK-UHFFFAOYSA-N 1 0 454.527 3.687 50 0 JHAARO CCCn1c2ccccc2c2cnn(CC(=O)NC[C@@H]3CC[N@H+](Cc4ccc(C)cc4)C3)c(=O)c21 ZINC000009153456 554943153 /nfs/dbraw/zinc/94/31/53/554943153.db2.gz QFQZOFFSFLDVSW-QFIPXVFZSA-N 1 0 471.605 3.708 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000009211040 554980709 /nfs/dbraw/zinc/98/07/09/554980709.db2.gz HNQJDVATUZLEEU-JOCHJYFZSA-N 1 0 487.652 3.550 50 0 JHAARO CCCC[N@H+](CCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)Cc1ccco1 ZINC000009211281 554981260 /nfs/dbraw/zinc/98/12/60/554981260.db2.gz SAXMBVWILZTEFT-UHFFFAOYSA-N 1 0 493.656 3.781 50 0 JHAARO COc1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000009244522 555019403 /nfs/dbraw/zinc/01/94/03/555019403.db2.gz PHNNRGHGOBXKQH-JOCHJYFZSA-N 1 0 497.617 3.676 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2)c1 ZINC000009251927 555026311 /nfs/dbraw/zinc/02/63/11/555026311.db2.gz NXUMPSPRQZJRHL-UHFFFAOYSA-N 1 0 499.055 3.791 50 0 JHAARO Cc1ccc2nc(NCCC[NH+]3CCN(c4cc(Cl)ccc4C)CC3)c3nnnn3c2c1 ZINC000009273327 555045343 /nfs/dbraw/zinc/04/53/43/555045343.db2.gz NLBMJUFSVGDRCW-UHFFFAOYSA-N 1 0 450.978 3.567 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000009276503 555048606 /nfs/dbraw/zinc/04/86/06/555048606.db2.gz CSCQKDNTODUPSN-QHCPKHFHSA-N 1 0 488.698 3.977 50 0 JHAARO CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(Cc1ccccc1Cl)C1CC[NH+](C)CC1 ZINC000009301079 555074713 /nfs/dbraw/zinc/07/47/13/555074713.db2.gz STJVMSITGXEEHR-UHFFFAOYSA-N 1 0 468.019 3.747 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nnc(C)n3Cc3ccccc3)cc2)CC1 ZINC000009339162 555107668 /nfs/dbraw/zinc/10/76/68/555107668.db2.gz XVRAMEUTRVCHKF-UHFFFAOYSA-N 1 0 450.612 3.508 50 0 JHAARO Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccco3)=NN2C(=O)C[NH2+]CCO)cc1 ZINC000009420212 555186902 /nfs/dbraw/zinc/18/69/02/555186902.db2.gz LZKWNMIPHABPAZ-XMMPIXPASA-N 1 0 469.545 3.700 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[NH+]2CCC(C)CC2)[C@H]1c1cccs1 ZINC000009432632 555202071 /nfs/dbraw/zinc/20/20/71/555202071.db2.gz AZUOPYYMCLZPOF-DNQXCXABSA-N 1 0 469.651 3.913 50 0 JHAARO C[C@@H](O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)cc2)cc1 ZINC000009464738 555237610 /nfs/dbraw/zinc/23/76/10/555237610.db2.gz SSGOFFMNGABWLI-LJQANCHMSA-N 1 0 494.617 3.545 50 0 JHAARO CC1CC[NH+](CCCn2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)CC1 ZINC000009472808 555255657 /nfs/dbraw/zinc/25/56/57/555255657.db2.gz MQLDTBWJBBMVLU-UHFFFAOYSA-N 1 0 464.635 3.927 50 0 JHAARO C[NH+](C)Cc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000009640839 555351069 /nfs/dbraw/zinc/35/10/69/555351069.db2.gz CHVXIWNQTCANLW-UHFFFAOYSA-N 1 0 495.601 3.640 50 0 JHAARO C=C1C(N2CCC(C(=O)NCC[NH+]3CCCCC3)CC2)=NS(=O)(=O)C1c1ccc(C(C)C)cc1 ZINC000009642022 555353693 /nfs/dbraw/zinc/35/36/93/555353693.db2.gz UEIMUMUGHZDOIR-UHFFFAOYSA-N 1 0 486.682 3.597 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Cc1ccccc1 ZINC000009670338 555386911 /nfs/dbraw/zinc/38/69/11/555386911.db2.gz YDYUKAYJHWEGCZ-HXUWFJFHSA-N 1 0 498.476 3.683 50 0 JHAARO Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)cc2)cc1C ZINC000009596704 555413376 /nfs/dbraw/zinc/41/33/76/555413376.db2.gz FLPKPFCKBXKMFI-XMMPIXPASA-N 1 0 481.618 3.942 50 0 JHAARO COc1ccc(-c2cc3nc(C)c(CCC(=O)NCCC[NH+]4CCCC4)c(C)n3n2)c(OC)c1 ZINC000009610039 555439464 /nfs/dbraw/zinc/43/94/64/555439464.db2.gz OEOQUQUEGJKFRD-UHFFFAOYSA-N 1 0 465.598 3.565 50 0 JHAARO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000019922724 555539907 /nfs/dbraw/zinc/53/99/07/555539907.db2.gz UTTIUDCHDUGGQB-UHFFFAOYSA-N 1 0 460.983 3.907 50 0 JHAARO COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CC[NH+](C)CC2)cc1 ZINC000020057726 555620659 /nfs/dbraw/zinc/62/06/59/555620659.db2.gz MRRNOWBMZDVAJA-HSZRJFAPSA-N 1 0 485.426 3.773 50 0 JHAARO COc1cccc([C@@H](CNC(=O)C2CCN(c3ncnc4sc(C)c(C)c43)CC2)[NH+](C)C)c1 ZINC000010139202 555636174 /nfs/dbraw/zinc/63/61/74/555636174.db2.gz JGESXTKDIJFLOY-OAQYLSRUSA-N 1 0 467.639 3.952 50 0 JHAARO CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)C[NH2+]CCc2ccccc2)c1 ZINC000013865776 555637051 /nfs/dbraw/zinc/63/70/51/555637051.db2.gz YMGGNDLNUWPPLC-UHFFFAOYSA-N 1 0 467.591 3.681 50 0 JHAARO CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C=C12 ZINC000020112047 555649338 /nfs/dbraw/zinc/64/93/38/555649338.db2.gz ZGWLOBCQHKCSSG-OFOOKADWSA-N 1 0 450.579 3.767 50 0 biogenic JHAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)N4CCC[C@@H](C)C4)ccc3n2)CC1 ZINC000020136402 555660670 /nfs/dbraw/zinc/66/06/70/555660670.db2.gz PWXCJUBDWNDWIF-LJQANCHMSA-N 1 0 451.615 3.662 50 0 JHAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccccn5)CC4)ccc3n2)CC1 ZINC000020153563 555672693 /nfs/dbraw/zinc/67/26/93/555672693.db2.gz QJOWKGPIWPDOLH-UHFFFAOYSA-N 1 0 475.666 3.599 50 0 JHAARO C[N@H+](CCNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21)Cc1ccccc1 ZINC000020180738 555687019 /nfs/dbraw/zinc/68/70/19/555687019.db2.gz NAFCNMUCFYCWEZ-UQQQWYQISA-N 1 0 459.521 3.840 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)cc2)cc1 ZINC000014246457 555749368 /nfs/dbraw/zinc/74/93/68/555749368.db2.gz IJNFFXGYQISPGV-QHCPKHFHSA-N 1 0 493.629 3.590 50 0 JHAARO CN(CCCC(=O)NCC1([NH+]2CCCCC2)CCCCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000014252503 555754694 /nfs/dbraw/zinc/75/46/94/555754694.db2.gz NYVIUGRCFLQEAW-UHFFFAOYSA-N 1 0 453.624 3.531 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1Cc1nc2cc(OC)c(OC)cc2c(N2CCC(C(=O)OC)CC2)n1 ZINC000011784020 555815097 /nfs/dbraw/zinc/81/50/97/555815097.db2.gz DUOPHYOVOCVOKA-GOSISDBHSA-N 1 0 456.587 3.801 50 0 JHAARO CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1ccc(OC)c(C)c1OC)CC2 ZINC000014531875 555819354 /nfs/dbraw/zinc/81/93/54/555819354.db2.gz GHDBUAOQXRWGFA-UHFFFAOYSA-N 1 0 481.593 3.840 50 0 JHAARO CC[NH+]1CCC(N2CC(=O)N(C(C)C)C[C@@H](OCc3ccc(OC(F)(F)F)cc3)C2)CC1 ZINC000014534781 555823673 /nfs/dbraw/zinc/82/36/73/555823673.db2.gz YNTOYRKZPKTAPY-NRFANRHFSA-N 1 0 457.537 3.507 50 0 JHAARO CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCCCC1)C2 ZINC000014537393 555826750 /nfs/dbraw/zinc/82/67/50/555826750.db2.gz YHYYDONQDJOPOU-JOCHJYFZSA-N 1 0 450.627 3.724 50 0 JHAARO COc1cc(NC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)cc(OC)c1OC ZINC000020574582 555829153 /nfs/dbraw/zinc/82/91/53/555829153.db2.gz MZCZWSKLDJWITK-UHFFFAOYSA-N 1 0 465.554 3.965 50 0 JHAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NC[C@H]2CCCO2)C[N@@H+](Cc2ccccc2)C1 ZINC000014541970 555832662 /nfs/dbraw/zinc/83/26/62/555832662.db2.gz PJYIWMFKQUYDJY-BFLUCZKCSA-N 1 0 461.606 3.547 50 0 JHAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1sccc1C)CC2 ZINC000014543096 555833936 /nfs/dbraw/zinc/83/39/36/555833936.db2.gz YNDKVHOGNPORNY-UHFFFAOYSA-N 1 0 457.596 3.511 50 0 JHAARO COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CC[N@H+](Cc1cccc3cccnc31)CC2 ZINC000020600364 555841852 /nfs/dbraw/zinc/84/18/52/555841852.db2.gz MZYALBBVIOQBSC-UHFFFAOYSA-N 1 0 487.531 3.960 50 0 JHAARO CCCCN1C(=O)CC[C@H](C(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)[C@@H]1c1ccccc1OC ZINC000021131711 555849911 /nfs/dbraw/zinc/84/99/11/555849911.db2.gz MVGUFCGVNSPWCP-NVQXNPDNSA-N 1 0 479.625 3.561 50 0 JHAARO Cn1cc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NCCc5cccc(F)c5)cc4c3)CC2)cn1 ZINC000012038944 555891976 /nfs/dbraw/zinc/89/19/76/555891976.db2.gz FVCSEDJNQPESRE-UHFFFAOYSA-N 1 0 476.552 3.762 50 0 JHAARO COCC(=O)N[C@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000012041171 555893800 /nfs/dbraw/zinc/89/38/00/555893800.db2.gz YIZLCNJVNYWYNT-RUZDIDTESA-N 1 0 473.621 3.757 50 0 JHAARO CC(C)[C@@H]([NH2+]CC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1)c1ccc(C2CCCCC2)cc1 ZINC000015523736 555913222 /nfs/dbraw/zinc/91/32/22/555913222.db2.gz IWSQUIBKNJFXCY-XMMPIXPASA-N 1 0 450.583 3.858 50 0 JHAARO COc1cccc(-n2c(CNC(=O)C3(c4ccc(Cl)cc4)CC3)nnc2SCC[NH+](C)C)c1 ZINC000012152332 555926080 /nfs/dbraw/zinc/92/60/80/555926080.db2.gz IAGYQAGSAJKGOZ-UHFFFAOYSA-N 1 0 486.041 3.931 50 0 JHAARO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@H](O)COCc2ccccc2)CC1 ZINC000012170427 555933704 /nfs/dbraw/zinc/93/37/04/555933704.db2.gz MLKXCQNXTCWSRN-QHCPKHFHSA-N 1 0 458.558 3.726 50 0 JHAARO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3cc(OC)ccc3CC4)c2C2CC2)C1 ZINC000012190454 555937371 /nfs/dbraw/zinc/93/73/71/555937371.db2.gz QMGIMISIMKLVPA-NRFANRHFSA-N 1 0 486.620 3.870 50 0 JHAARO COc1cc(C[NH+]2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)ccc1F ZINC000012195784 555941620 /nfs/dbraw/zinc/94/16/20/555941620.db2.gz OYTCPVSPYVGKOG-AREMUKBSSA-N 1 0 451.542 3.524 50 0 JHAARO COc1ccc(Cl)c2sc(N(CCC[NH+](C)C)C(=O)c3ccccc3S(C)(=O)=O)nc21 ZINC000012345320 555956629 /nfs/dbraw/zinc/95/66/29/555956629.db2.gz LIBGAAONQJYJKY-UHFFFAOYSA-N 1 0 482.027 3.960 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000015722593 555957736 /nfs/dbraw/zinc/95/77/36/555957736.db2.gz YGAVGOFIEMRCEZ-QHCPKHFHSA-N 1 0 488.698 3.977 50 0 JHAARO COc1ccc(-n2ncc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c2C2CC[NH2+]CC2)cc1 ZINC000015726961 555966211 /nfs/dbraw/zinc/96/62/11/555966211.db2.gz BGVPSLLJHQKSKP-UHFFFAOYSA-N 1 0 473.621 3.927 50 0 JHAARO COc1ccc(COC[C@@H](O)C[NH+]2CCN(Cc3csc4ccccc34)CC2)cc1OC ZINC000022912347 555968096 /nfs/dbraw/zinc/96/80/96/555968096.db2.gz JDVYCUAGGKDMPJ-NRFANRHFSA-N 1 0 456.608 3.614 50 0 JHAARO COc1ccccc1CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)C[C@H](C)S2 ZINC000015730988 555973545 /nfs/dbraw/zinc/97/35/45/555973545.db2.gz VIWYLTIMCAIVNC-KRWDZBQOSA-N 1 0 489.663 3.803 50 0 JHAARO C[C@@H]1CSc2ccc(S(=O)(=O)N3CCC([N@H+](C)C4CCCCC4)CC3)cc2NC1=O ZINC000015731174 555973929 /nfs/dbraw/zinc/97/39/29/555973929.db2.gz FVZUWAVJOJKEDS-MRXNPFEDSA-N 1 0 451.658 3.785 50 0 JHAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)c1cccn1-c1nnc(N2CCCCCC2)s1 ZINC000022936242 555989048 /nfs/dbraw/zinc/98/90/48/555989048.db2.gz OHCZARCHRCEPON-UHFFFAOYSA-N 1 0 499.729 3.779 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)[C@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015774025 555992365 /nfs/dbraw/zinc/99/23/65/555992365.db2.gz HOUDEWIHVMNLRZ-HHHXNRCGSA-N 1 0 468.601 3.587 50 0 JHAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(Cl)s2)CC1 ZINC000012528079 555996600 /nfs/dbraw/zinc/99/66/00/555996600.db2.gz MISXNQARUOJYRE-UHFFFAOYSA-N 1 0 497.086 3.970 50 0 JHAARO CC[NH+]1CCN([C@H](c2ccc(F)cc2)c2c(O)cc(C)n(Cc3ccc(OC)cc3)c2=O)CC1 ZINC000023086494 556007841 /nfs/dbraw/zinc/00/78/41/556007841.db2.gz DIZBRSSVPPXAON-AREMUKBSSA-N 1 0 465.569 3.785 50 0 JHAARO CC[NH+]1CCC(N(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1 ZINC000015822401 556010491 /nfs/dbraw/zinc/01/04/91/556010491.db2.gz FTDOMRPCDPYKCM-UHFFFAOYSA-N 1 0 485.650 3.624 50 0 JHAARO CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](N1CC[NH+](C3C4CC5CC(C4)CC3C5)CC1)C2 ZINC000023353929 556048503 /nfs/dbraw/zinc/04/85/03/556048503.db2.gz IHBPTZQMSNNFJX-RLUSWHHOSA-N 1 0 479.713 3.829 50 0 JHAARO COc1cc(C(=O)NC(=S)N[C@@H](C)[C@@H](c2cccs2)[NH+]2CCCC2)cc(OC)c1OC ZINC000012561701 556055190 /nfs/dbraw/zinc/05/51/90/556055190.db2.gz ZWMFFHVASFZAJB-LIRRHRJNSA-N 1 0 463.625 3.604 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015998937 556103788 /nfs/dbraw/zinc/10/37/88/556103788.db2.gz CTJUCMWBVGATGH-MPWBWRNSSA-N 1 0 479.964 3.503 50 0 JHAARO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1cc(C)cc2C ZINC000016000733 556105279 /nfs/dbraw/zinc/10/52/79/556105279.db2.gz UJPDBNVSNRGNTJ-LIYOMKHYSA-N 1 0 479.964 3.705 50 0 JHAARO CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000016001292 556106472 /nfs/dbraw/zinc/10/64/72/556106472.db2.gz AODNNWZIFYOPJN-AFXVXQJMSA-N 1 0 458.514 3.542 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001909 556107201 /nfs/dbraw/zinc/10/72/01/556107201.db2.gz KEQYJSODVIVFTK-UAKAABGRSA-N 1 0 469.463 3.753 50 0 JHAARO Cc1cc(Cl)cc2c1NC(=O)[C@]21[NH2+][C@@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016011450 556110136 /nfs/dbraw/zinc/11/01/36/556110136.db2.gz MXKFEDHXEOFVAP-LYXWCMDISA-N 1 0 472.372 3.878 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016012817 556111647 /nfs/dbraw/zinc/11/16/47/556111647.db2.gz UBLNJTOVDQEMLN-CMCWBKRRSA-N 1 0 469.463 3.699 50 0 JHAARO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3([NH+]4CCCCC4)CCCCC3)CC2)cc1 ZINC000012937116 556151883 /nfs/dbraw/zinc/15/18/83/556151883.db2.gz DZOCHBYMUJHYSV-UHFFFAOYSA-N 1 0 491.698 3.791 50 0 JHAARO COc1ccc([C@H](CNC(=O)CSc2ncn(-c3ccccc3)n2)[NH+]2CCCCC2)cc1 ZINC000012953599 556161098 /nfs/dbraw/zinc/16/10/98/556161098.db2.gz QTWIWDNKWZFOBZ-QFIPXVFZSA-N 1 0 451.596 3.711 50 0 JHAARO Cc1ccc(NC(=O)CN2CCN(C(=O)C[NH2+][C@@H](c3cccs3)c3ccccc3)CC2)cc1 ZINC000013000005 556192514 /nfs/dbraw/zinc/19/25/14/556192514.db2.gz OUOGPLKXOUFCQB-AREMUKBSSA-N 1 0 462.619 3.518 50 0 JHAARO CCOc1cc(C[N@H+]2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccco4)n3CC2)ccc1O ZINC000019228665 556335794 /nfs/dbraw/zinc/33/57/94/556335794.db2.gz TVDCOWKPGPZJHR-IBGZPJMESA-N 1 0 467.570 3.551 50 0 JHAARO COCCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2cccc(Oc3ccccc3)c2)CN1Cc1ccccc1 ZINC000032573299 556445297 /nfs/dbraw/zinc/44/52/97/556445297.db2.gz FGTCTWLOBJGYHF-IGKIAQTJSA-N 1 0 459.590 3.974 50 0 JHAARO C[NH+](C)CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nc2ccccc2c1=O ZINC000032865925 556516394 /nfs/dbraw/zinc/51/63/94/556516394.db2.gz VDIILIJPXIZQRH-UHFFFAOYSA-N 1 0 472.614 3.956 50 0 JHAARO COc1ccc([C@@H](CNC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)[NH+]2CCCCC2)cc1 ZINC000032902359 556529476 /nfs/dbraw/zinc/52/94/76/556529476.db2.gz AJTJVAKBYYWZFN-BWKNWUBXSA-N 1 0 451.592 3.967 50 0 JHAARO O=C1C[C@@H]([NH+]2CCC(n3nnc(-c4cccs4)n3)CC2)C(=O)N1c1cccc2ccccc21 ZINC000008694551 569593165 /nfs/dbraw/zinc/59/31/65/569593165.db2.gz YCHDFFNZDLBVEQ-HXUWFJFHSA-N 1 0 458.547 3.524 50 0 JHAARO Cn1c(CC[NH+]2CCN(c3ccccc3)CC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 ZINC000057264370 569595171 /nfs/dbraw/zinc/59/51/71/569595171.db2.gz ZNWHLADOXBUABP-UHFFFAOYSA-N 1 0 475.618 3.739 50 0 JHAARO COc1ccc(NC(=O)c2nnc(CCCC(=O)NCCC[NH+]3CCCCCC3)s2)cc1 ZINC000032987812 569609704 /nfs/dbraw/zinc/60/97/04/569609704.db2.gz ULKVUZAVLRMYSR-UHFFFAOYSA-N 1 0 459.616 3.504 50 0 JHAARO CC[NH+]1CCC(N(C(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C2CC2)CC1 ZINC000062566459 569611063 /nfs/dbraw/zinc/61/10/63/569611063.db2.gz YKHJGKKLCKWNCI-UHFFFAOYSA-N 1 0 487.588 3.581 50 0 JHAARO CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)ccc21 ZINC000062734710 569614695 /nfs/dbraw/zinc/61/46/95/569614695.db2.gz SJELZHHTNMSXNT-UHFFFAOYSA-N 1 0 490.629 3.583 50 0 JHAARO O=C(NCCC[NH+]1CCCCCC1)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1 ZINC000033018537 569618376 /nfs/dbraw/zinc/61/83/76/569618376.db2.gz YIOIPBWZTLRYER-UHFFFAOYSA-N 1 0 457.578 3.693 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)CCCn1c(=O)c2cccn2c2ccc(Br)cc21 ZINC000033332055 569624685 /nfs/dbraw/zinc/62/46/85/569624685.db2.gz OOLTYKUJRVGFDP-KRWDZBQOSA-N 1 0 473.415 3.788 50 0 JHAARO Cc1cccc(-n2c(=O)c3ccc(C(=O)NCC[NH+]4CCCCC4)cc3nc2N2CCCC2)c1 ZINC000064819453 569635771 /nfs/dbraw/zinc/63/57/71/569635771.db2.gz GZTSPSYQMLYDNY-UHFFFAOYSA-N 1 0 459.594 3.510 50 0 JHAARO O=C(NCCC[NH+]1CCCCC1)c1ccc2c(c1)nc(N1CCCC1)n(-c1ccc(F)cc1)c2=O ZINC000064819403 569635784 /nfs/dbraw/zinc/63/57/84/569635784.db2.gz UVKZRGOZBAURTJ-UHFFFAOYSA-N 1 0 477.584 3.731 50 0 JHAARO Cc1ccc(Cn2c3ccccc3nc(N3CCC[C@H](C(=O)NCCC[NH+]4CCCC4)C3)c2=O)cc1 ZINC000064926945 569646890 /nfs/dbraw/zinc/64/68/90/569646890.db2.gz QWQFVWFFHMROGL-DEOSSOPVSA-N 1 0 487.648 3.572 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000034706202 569649570 /nfs/dbraw/zinc/64/95/70/569649570.db2.gz OOGVVLACMFNPTO-FDGPYGQJSA-N 1 0 470.356 3.839 50 0 JHAARO CC(C)Cc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)NC3CCCCC3)c2)cc1 ZINC000065025266 569650628 /nfs/dbraw/zinc/65/06/28/569650628.db2.gz WZAMWDJAOOGSJT-UHFFFAOYSA-N 1 0 499.681 3.553 50 0 JHAARO O=C(CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000065061968 569655646 /nfs/dbraw/zinc/65/56/46/569655646.db2.gz HJZPWDAUKCIWEY-UHFFFAOYSA-N 1 0 474.092 3.669 50 0 JHAARO COCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)CCc1ccccc1 ZINC000034831282 569664221 /nfs/dbraw/zinc/66/42/21/569664221.db2.gz PHTPFDBNGUZHNR-UHFFFAOYSA-N 1 0 493.627 3.679 50 0 JHAARO O=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000065274307 569670141 /nfs/dbraw/zinc/67/01/41/569670141.db2.gz BICUCZZUJGSLAJ-UHFFFAOYSA-N 1 0 462.642 3.828 50 0 JHAARO C[NH+]1CCN(Cc2ccccc2CNC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)CC1 ZINC000065614793 569676353 /nfs/dbraw/zinc/67/63/53/569676353.db2.gz YESOVLCCPUXNQC-HSZRJFAPSA-N 1 0 489.447 3.662 50 0 JHAARO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CC[N@@H+]1CCN(c2cccc(OC)c2)[C@H](C)C1 ZINC000035366125 569682663 /nfs/dbraw/zinc/68/26/63/569682663.db2.gz HSOCWKNBCAPUHR-GOSISDBHSA-N 1 0 464.566 3.811 50 0 JHAARO CC[NH+]1CCN(c2ccc(F)cc2[C@H](C)NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)CC1 ZINC000068822480 569692319 /nfs/dbraw/zinc/69/23/19/569692319.db2.gz OOHWHJNJULTYGP-KRWDZBQOSA-N 1 0 499.612 3.996 50 0 JHAARO COc1cccc(OC)c1OC[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000095863093 569729288 /nfs/dbraw/zinc/72/92/88/569729288.db2.gz SEQJYVOAXLVBDF-DEOSSOPVSA-N 1 0 462.590 3.851 50 0 JHAARO COc1ccccc1N1C(=O)C[C@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000095883206 569729384 /nfs/dbraw/zinc/72/93/84/569729384.db2.gz TXAKWOUDNYNAOK-DEOSSOPVSA-N 1 0 455.558 3.734 50 0 JHAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1C ZINC000035991327 569744290 /nfs/dbraw/zinc/74/42/90/569744290.db2.gz VLYFUHGNCGMPQA-AREMUKBSSA-N 1 0 476.621 3.716 50 0 JHAARO COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)[NH+]1CCCC1 ZINC000036394711 569774817 /nfs/dbraw/zinc/77/48/17/569774817.db2.gz QOEIUOLAEVDDJX-HYBUGGRVSA-N 1 0 485.650 3.825 50 0 JHAARO COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1OC ZINC000101143021 569784484 /nfs/dbraw/zinc/78/44/84/569784484.db2.gz YJAKPLZWVGSHMP-QFIPXVFZSA-N 1 0 459.506 3.658 50 0 JHAARO O=C1c2ccccc2/C(=C\NCCC[NH+]2CCOCC2)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000101277876 569788922 /nfs/dbraw/zinc/78/89/22/569788922.db2.gz SJKLZWWMPGLROR-LTGZKZEYSA-N 1 0 459.468 3.545 50 0 JHAARO Cc1cccc(Nc2nc(C(=O)N(CCC(=O)NCC[NH+](C)C)Cc3ccccc3)cs2)c1 ZINC000037426419 569789147 /nfs/dbraw/zinc/78/91/47/569789147.db2.gz SGYHPTINSQLGIS-UHFFFAOYSA-N 1 0 465.623 3.905 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000101411229 569797246 /nfs/dbraw/zinc/79/72/46/569797246.db2.gz VJYHLEUEKVPNLU-MTXNFPGFSA-N 1 0 470.356 3.987 50 0 JHAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCCCC3)N2[C@H]1c1cccc(F)c1 ZINC000102746823 569820084 /nfs/dbraw/zinc/82/00/84/569820084.db2.gz WJZMJHKXVHLRFF-QFIPXVFZSA-N 1 0 472.586 3.566 50 0 JHAARO CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC[N@H+](CC2CCCCC2)CC1 ZINC000040157551 569821637 /nfs/dbraw/zinc/82/16/37/569821637.db2.gz RTSBMPDHKIOYTH-QHCPKHFHSA-N 1 0 481.728 3.510 50 0 JHAARO CCC1=C(C(=O)OC)[C@H](c2ccccc2F)N2C(CC(=O)NCC[NH+]3CCCC3)=CSC2=N1 ZINC000102937023 569829345 /nfs/dbraw/zinc/82/93/45/569829345.db2.gz CGKMAMCVRRQWTB-QFIPXVFZSA-N 1 0 472.586 3.566 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@@H](O)COCC(C)C ZINC000169680383 569870445 /nfs/dbraw/zinc/87/04/45/569870445.db2.gz ARFKNZJTKKSPEL-FYYLOGMGSA-N 1 0 474.667 3.917 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C[C@@H](O)COC(C)C ZINC000169680343 569870543 /nfs/dbraw/zinc/87/05/43/569870543.db2.gz OEXLLJMPYCQSRZ-HYBUGGRVSA-N 1 0 490.666 3.759 50 0 JHAARO O=C1Nc2ccccc2[C@@]12[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229897275 570041995 /nfs/dbraw/zinc/04/19/95/570041995.db2.gz SQXMXBQFMSZHIC-KCXPTXFHSA-N 1 0 475.854 3.790 50 0 JHAARO CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN21 ZINC000245310100 570063252 /nfs/dbraw/zinc/06/32/52/570063252.db2.gz HSCWGSTVJAMWGR-LUKWVAJMSA-N 1 0 458.514 3.588 50 0 JHAARO COC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)CC(C)C ZINC000245327495 570065348 /nfs/dbraw/zinc/06/53/48/570065348.db2.gz JQXKBJAXEKUDGA-SIKLNZKXSA-N 1 0 481.058 3.872 50 0 JHAARO O=C([C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12)N1CCOCC1 ZINC000245328390 570065796 /nfs/dbraw/zinc/06/57/96/570065796.db2.gz ODVJQTXJJXDETI-JTHBVZDNSA-N 1 0 477.502 3.566 50 0 JHAARO COCC(=O)N(C[C@H]1C[N@H+](Cc2cc(OC)cc(OC)c2)C[C@H]1c1cccc(F)c1)C(C)C ZINC000245329644 570066271 /nfs/dbraw/zinc/06/62/71/570066271.db2.gz UQUTVXUXMKAFKL-BWKNWUBXSA-N 1 0 458.574 3.942 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000249694572 570078704 /nfs/dbraw/zinc/07/87/04/570078704.db2.gz PEGRHPCEDBXBQM-TVQWTUMOSA-N 1 0 451.526 3.685 50 0 JHAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000252077232 570079773 /nfs/dbraw/zinc/07/97/73/570079773.db2.gz CZDXXTVLUHOGFJ-LYLWFKAPSA-N 1 0 469.516 3.755 50 0 JHAARO CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)cc2O1 ZINC000257198767 570107400 /nfs/dbraw/zinc/10/74/00/570107400.db2.gz IBBOWHCQFLNGOV-CIVIXNTOSA-N 1 0 480.605 3.936 50 0 biogenic JHAARO O=C(c1ccc(F)cc1F)N1CCC2(C[C@@H]2C(=O)N2CCN(Cc3ccccc3)CC2)CC1 ZINC000299762262 570174658 /nfs/dbraw/zinc/17/46/58/570174658.db2.gz SPFHQVYYLZQFGC-JOCHJYFZSA-N 1 0 453.533 3.552 50 0 JHAARO COc1ccc(OC)c(-c2nc3cc(SC)ccc3cc2C[NH2+][C@@H]2CCS(=O)(=O)C2)c1 ZINC000299768746 570175467 /nfs/dbraw/zinc/17/54/67/570175467.db2.gz MBPPYZKOXVRHFU-QGZVFWFLSA-N 1 0 458.605 3.918 50 0 JHAARO [NH3+]CCCC(=O)O[C@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O ZINC000001819585 194145903 /nfs/dbraw/zinc/14/59/03/194145903.db2.gz PZPOUOAITIGHNG-LJQANCHMSA-N 1 0 450.720 3.500 50 0 JHAARO C[NH+](C)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3 ZINC000002378712 194160435 /nfs/dbraw/zinc/16/04/35/194160435.db2.gz MSUHRVPCQMHEDS-UHFFFAOYSA-N 1 0 458.657 3.618 50 0 JHAARO Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)CC2)c1C ZINC000003292828 194268444 /nfs/dbraw/zinc/26/84/44/194268444.db2.gz BVYBTXBNAJZOBT-DEOSSOPVSA-N 1 0 471.667 3.740 50 0 JHAARO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)C[NH2+][C@@H](CC)CO)cc21 ZINC000003628263 194343580 /nfs/dbraw/zinc/34/35/80/194343580.db2.gz DOOJBSLMZNNPHE-PZJWPPBQSA-N 1 0 454.567 3.524 50 0 JHAARO COc1ccc(-c2noc(N3CCC(C(=O)NCCC[N@H+]4[C@H](C)CCC[C@@H]4C)CC3)n2)cc1 ZINC000009405543 194744714 /nfs/dbraw/zinc/74/47/14/194744714.db2.gz NNNMIEKGZAKHDE-KDURUIRLSA-N 1 0 455.603 3.731 50 0 JHAARO COc1ccccc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1)c1nccn1C ZINC000012601944 195047066 /nfs/dbraw/zinc/04/70/66/195047066.db2.gz HLCLUTXFNPHIOS-IECBHUPTSA-N 1 0 496.633 3.615 50 0 JHAARO COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)[NH+]2CCCC2)c1 ZINC000012786293 195128299 /nfs/dbraw/zinc/12/82/99/195128299.db2.gz AQIDLOPQJTVFCV-RUZDIDTESA-N 1 0 499.677 3.666 50 0 JHAARO COc1cccc([C@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)[NH+]2CCCC2)c1 ZINC000012807379 195142472 /nfs/dbraw/zinc/14/24/72/195142472.db2.gz NLASDQBZSFCURN-XZOQPEGZSA-N 1 0 494.057 3.605 50 0 JHAARO CCCCOc1ccc(C(=O)NCC(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCC2)cc1 ZINC000012875969 195166139 /nfs/dbraw/zinc/16/61/39/195166139.db2.gz WREGPFATGCSOLQ-XMMPIXPASA-N 1 0 453.583 3.557 50 0 JHAARO CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000012905940 195179578 /nfs/dbraw/zinc/17/95/78/195179578.db2.gz UHSYHNDWGPBXAP-QFIPXVFZSA-N 1 0 460.043 3.972 50 0 JHAARO O=C(CNC(=O)N1CCc2c3cc(Cl)ccc3[nH]c2C1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000020730160 195209562 /nfs/dbraw/zinc/20/95/62/195209562.db2.gz KWYAHADCQUQOMY-UHFFFAOYSA-N 1 0 480.012 3.670 50 0 JHAARO O=C(CN1C(=O)/C(=C\c2ccccc2F)Oc2ccccc21)NCCC[NH+]1CCCCCC1 ZINC000020733594 195211444 /nfs/dbraw/zinc/21/14/44/195211444.db2.gz SBVMUVMPRFNHPS-HKOYGPOVSA-N 1 0 451.542 3.975 50 0 JHAARO CC(C)N1C[C@@H]([NH2+]Cc2ccc3ccccc3c2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 ZINC000020907356 195245375 /nfs/dbraw/zinc/24/53/75/195245375.db2.gz HVWVZMLYCBAIJX-DQEYMECFSA-N 1 0 459.590 3.868 50 0 JHAARO CCc1nn(CCCC(=O)NCCC[N@H+](C)Cc2ccccc2)c(=O)c2cc3oc(C)cc3n21 ZINC000020862483 195233673 /nfs/dbraw/zinc/23/36/73/195233673.db2.gz WPXIVUIQSQOIRJ-UHFFFAOYSA-N 1 0 463.582 3.532 50 0 JHAARO CC(C)N1C[C@@H]([NH2+]Cc2cccc3ccccc32)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 ZINC000020996745 195264908 /nfs/dbraw/zinc/26/49/08/195264908.db2.gz RYIZHHPVCUXWFQ-ZCYQVOJMSA-N 1 0 459.590 3.868 50 0 JHAARO CCC[NH+]1CCN([C@@H]2CCc3c(sc4ncn(CCc5cccc(OC)c5)c(=O)c43)C2)CC1 ZINC000020999099 195265249 /nfs/dbraw/zinc/26/52/49/195265249.db2.gz XTCXZSZVCAGFKD-HXUWFJFHSA-N 1 0 466.651 3.594 50 0 JHAARO CC[NH+]1CCC2(CC1)N=C(c1ccccc1)C(=S)N2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000021148553 195281827 /nfs/dbraw/zinc/28/18/27/195281827.db2.gz NLDDOCJTEIBXRT-UHFFFAOYSA-N 1 0 467.591 3.797 50 0 JHAARO CCC[NH+]1CCN(CCCN2C(=O)c3cc4occc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)CC1 ZINC000021526715 195305478 /nfs/dbraw/zinc/30/54/78/195305478.db2.gz QKCCRPZJFDJBSX-NDEPHWFRSA-N 1 0 497.684 3.706 50 0 JHAARO CC1CC[NH+](C[C@H]2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)C2)CC1 ZINC000058135902 195365717 /nfs/dbraw/zinc/36/57/17/195365717.db2.gz DDEPAEKYKWLKKQ-FCHUYYIVSA-N 1 0 461.672 3.834 50 0 JHAARO CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@@]21O ZINC000059410359 195399132 /nfs/dbraw/zinc/39/91/32/195399132.db2.gz ZIXDIMQUKHSJHV-MWRVFVKCSA-N 1 0 477.045 3.740 50 0 biogenic JHAARO Cc1cccc(O[C@H](C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)C(=O)NCC2CC2)c1 ZINC000096281484 130027662 /nfs/dbraw/zinc/02/76/62/130027662.db2.gz DDDBOCODFKCZRH-JYFHCDHNSA-N 1 0 466.578 3.679 50 0 JHAARO CC(C)C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000014943574 519281844 /nfs/dbraw/zinc/28/18/44/519281844.db2.gz XBNNTUGQOATRFW-HOSCZWGSSA-N 1 0 486.399 3.984 50 0 JHAARO CC(C)Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)C[C@@H](C)c2ccccc2)cc1 ZINC000045944623 519440880 /nfs/dbraw/zinc/44/08/80/519440880.db2.gz WOLIFTPHEMZAKH-JOCHJYFZSA-N 1 0 471.667 3.501 50 0 JHAARO CC(=O)N1CCCc2cc(S(=O)(=O)NCC3CC[NH+](Cc4cc(C)ccc4C)CC3)ccc21 ZINC000033077337 519563147 /nfs/dbraw/zinc/56/31/47/519563147.db2.gz BAASLMWLFGMSNT-UHFFFAOYSA-N 1 0 469.651 3.793 50 0 JHAARO CC(C)[NH+]1CCN(C(=O)[C@H]2CCCN(c3nccn4nc(-c5cccc(Cl)c5)cc34)C2)CC1 ZINC000033266386 519680295 /nfs/dbraw/zinc/68/02/95/519680295.db2.gz LDQHTWGWMIMVDU-FQEVSTJZSA-N 1 0 467.017 3.819 50 0 JHAARO CC[NH+](CC)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1 ZINC000016750962 520663190 /nfs/dbraw/zinc/66/31/90/520663190.db2.gz KZTVCSDPXXZPRY-OAQYLSRUSA-N 1 0 452.482 3.606 50 0 JHAARO CC[NH+](CC)CCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(C)c(C)c3)cc21 ZINC000037512449 520668249 /nfs/dbraw/zinc/66/82/49/520668249.db2.gz ONJRXIVXRVXILM-UHFFFAOYSA-N 1 0 495.620 3.529 50 0 JHAARO CC[NH+](CC)CCNC(=O)CN(C)c1nn2c(nc(-c3ccc(OC)cc3)c2NC2CCCC2)s1 ZINC000035481358 520669498 /nfs/dbraw/zinc/66/94/98/520669498.db2.gz XIDDVMXIXXTBMM-UHFFFAOYSA-N 1 0 499.685 3.715 50 0 JHAARO CC[N@H+](CCNC(=O)c1cc2c(n(-c3ccc(F)cc3)c1=O)CCCC2=O)Cc1ccccc1 ZINC000033126749 521072058 /nfs/dbraw/zinc/07/20/58/521072058.db2.gz FTCDJADYWUEJEN-UHFFFAOYSA-N 1 0 461.537 3.748 50 0 JHAARO CCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@H](O)CN1CCOCC1 ZINC000036307747 521678504 /nfs/dbraw/zinc/67/85/04/521678504.db2.gz QKRVXCSHXLSTRO-HSZRJFAPSA-N 1 0 482.600 3.924 50 0 JHAARO CC[NH+]1CCN(c2cc(C)nc(SCc3cccc(C(=O)NCc4ccccn4)c3)n2)CC1 ZINC000036059178 521696515 /nfs/dbraw/zinc/69/65/15/521696515.db2.gz LAZITFYPSOYEKW-UHFFFAOYSA-N 1 0 462.623 3.544 50 0 JHAARO C[NH+](C)CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)cc1)C(=O)NC(C)(C)C ZINC000036045087 521748226 /nfs/dbraw/zinc/74/82/26/521748226.db2.gz ZCDSSIKZIBSRJV-UHFFFAOYSA-N 1 0 480.588 3.989 50 0 JHAARO CC[C@@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064970967 521830694 /nfs/dbraw/zinc/83/06/94/521830694.db2.gz VEWIODXADICTJJ-VWLOTQADSA-N 1 0 498.631 3.931 50 0 JHAARO CNC(=O)c1nn(CC2CCCCC2)c2c1C[C@H]([NH2+]C1CCN(Cc3ccccc3)CC1)CC2 ZINC000014745950 521927635 /nfs/dbraw/zinc/92/76/35/521927635.db2.gz RLNRLYIUNFOXJP-XMMPIXPASA-N 1 0 463.670 3.935 50 0 JHAARO C[N@H+](CCNC(=O)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)cc1)C1CCCCC1 ZINC000035459268 522860348 /nfs/dbraw/zinc/86/03/48/522860348.db2.gz OXIQYWGVPXUCDD-SANMLTNESA-N 1 0 488.632 3.832 50 0 JHAARO CN(CCO)C(=O)c1cn(C2CC[NH+](Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)nn1 ZINC000012280112 522880072 /nfs/dbraw/zinc/88/00/72/522880072.db2.gz IPMNUPGACIZEMF-UHFFFAOYSA-N 1 0 469.973 3.625 50 0 JHAARO CN(CCc1noc(-c2ccc(C(=O)NCC[NH+]3CCCCCC3)cc2)n1)C(=O)c1ccccc1F ZINC000033114383 522996398 /nfs/dbraw/zinc/99/63/98/522996398.db2.gz BZDHYLQCXWOXHA-UHFFFAOYSA-N 1 0 493.583 3.796 50 0 JHAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000033131288 523020296 /nfs/dbraw/zinc/02/02/96/523020296.db2.gz CASCXLRMHMMJAT-SFHVURJKSA-N 1 0 456.052 3.899 50 0 JHAARO COc1cc2c(cc1OC)[C@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@H]1c3ccccc3CCN1C2=O ZINC000008661689 523044523 /nfs/dbraw/zinc/04/45/23/523044523.db2.gz GAGZWDGAMUMUPR-RRPNLBNLSA-N 1 0 491.632 3.779 50 0 JHAARO CCn1c2ccccc2nc(SCC(=O)NCC2CC[NH+](Cc3ccc(C)cc3)CC2)c1=O ZINC000033259827 523284455 /nfs/dbraw/zinc/28/44/55/523284455.db2.gz YVVCNBPVBWLWRF-UHFFFAOYSA-N 1 0 464.635 3.845 50 0 JHAARO COc1ccc(-c2noc3ncnc(N4CCC(C(=O)NCC[N@@H+]5CCCC[C@@H]5C)CC4)c32)cc1 ZINC000033084948 523305172 /nfs/dbraw/zinc/30/51/72/523305172.db2.gz IEPBFPDRPDWUMW-SFHVURJKSA-N 1 0 478.597 3.500 50 0 JHAARO CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CCc1c(C)[nH]c3c1cc(F)cc3F)C2 ZINC000014753316 523612271 /nfs/dbraw/zinc/61/22/71/523612271.db2.gz PEEDBVQXVQJWMH-KRWDZBQOSA-N 1 0 487.620 3.850 50 0 JHAARO COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CC[NH+](Cc3cc4ccccc4o3)CC2)C1=O ZINC000014748175 523801655 /nfs/dbraw/zinc/80/16/55/523801655.db2.gz FYPUUNNGJROXKP-UHFFFAOYSA-N 1 0 491.588 3.929 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCC[N@@H+]2CCCC[C@@H]2C)[C@@H]1c1cccs1 ZINC000020508217 523810934 /nfs/dbraw/zinc/81/09/34/523810934.db2.gz ZRINCYBFTGQYEB-TZYHBYERSA-N 1 0 455.624 3.666 50 0 JHAARO C[NH+]1CCN(c2nc3nn(-c4ccc(Cl)cc4)c(N)c3c(-c3ccc(F)cc3F)n2)CC1 ZINC000044854630 523930242 /nfs/dbraw/zinc/93/02/42/523930242.db2.gz BEXLBRPHNCDGAA-UHFFFAOYSA-N 1 0 455.900 3.748 50 0 JHAARO COc1ccc(CCN(C)C(=O)[C@H]2CCC[N@H+](Cc3ccc(OC)c(OC)c3)C2)cc1OC ZINC000004102035 523938785 /nfs/dbraw/zinc/93/87/85/523938785.db2.gz XJJDWEDQSMGTCV-NRFANRHFSA-N 1 0 456.583 3.634 50 0 JHAARO CCc1ccc(CNC(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1 ZINC000033034413 523939001 /nfs/dbraw/zinc/93/90/01/523939001.db2.gz RFZXXTWTZPPCSE-UHFFFAOYSA-N 1 0 496.608 3.529 50 0 JHAARO Cc1ccc(C)c(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CC[NH+](C)C)C3=O)CC2)c1 ZINC000014991340 524084822 /nfs/dbraw/zinc/08/48/22/524084822.db2.gz NJKBZAGSAXATCH-GDLZYMKVSA-N 1 0 490.648 3.641 50 0 JHAARO COc1cccc([C@@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)[NH+](C)C)c1 ZINC000012521320 524093838 /nfs/dbraw/zinc/09/38/38/524093838.db2.gz GYGHXHSTWYGHFP-XMMPIXPASA-N 1 0 485.581 3.976 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc(NC(=O)c2nnc(COc3ccccc3)s2)cc1 ZINC000033027996 524110085 /nfs/dbraw/zinc/11/00/85/524110085.db2.gz HOEYGRIILFBKDS-GOSISDBHSA-N 1 0 479.606 3.974 50 0 JHAARO C[C@H](CNC(=O)c1cn(C)c2ccccc2c1=O)Oc1cccc(C[N@H+](C)Cc2ccoc2)c1 ZINC000012330968 524471765 /nfs/dbraw/zinc/47/17/65/524471765.db2.gz YHZWJXJZYYLRGC-LJQANCHMSA-N 1 0 459.546 3.961 50 0 JHAARO COc1ccc(OC)c(CC(=O)N2CCOc3ccc(C[N@H+](C)CCc4ccccn4)cc3C2)c1 ZINC000012217848 524813391 /nfs/dbraw/zinc/81/33/91/524813391.db2.gz BXCKWVCYJHMONX-UHFFFAOYSA-N 1 0 475.589 3.737 50 0 JHAARO Cc1cccc2c1NC(=O)[C@]21[NH2+][C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000015972405 524952925 /nfs/dbraw/zinc/95/29/25/524952925.db2.gz FTERLLSORKNUPR-MVPDCNEZSA-N 1 0 494.526 3.783 50 0 JHAARO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCOCC3)[N@@H+](C3C4CC5CC(C4)CC3C5)C2)cc1 ZINC000012332505 525109627 /nfs/dbraw/zinc/10/96/27/525109627.db2.gz QQXKRPWLLKOEJE-WTEZHLRRSA-N 1 0 456.652 3.914 50 0 JHAARO Cc1cc(NC(=O)CSCC(=O)N(CCC[NH+](C)C)Cc2ccc(Cl)c(Cl)c2)no1 ZINC000048343386 525154094 /nfs/dbraw/zinc/15/40/94/525154094.db2.gz DVKVKOVSTVETNN-UHFFFAOYSA-N 1 0 473.426 3.942 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)[NH+]2CCCC2)cc1 ZINC000009396737 525187431 /nfs/dbraw/zinc/18/74/31/525187431.db2.gz NTYPQPOLQXXZBG-RUZDIDTESA-N 1 0 485.650 3.827 50 0 JHAARO Cc1ccc(NC(=O)c2nnc(SCC(=O)NCCC[N@@H+]3CCc4ccccc4C3)s2)cc1 ZINC000033261370 525260752 /nfs/dbraw/zinc/26/07/52/525260752.db2.gz HNCNPAGDJPWDMB-UHFFFAOYSA-N 1 0 481.647 3.756 50 0 JHAARO CSC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1 ZINC000014732291 525685051 /nfs/dbraw/zinc/68/50/51/525685051.db2.gz BXQNOGPQVIOXCI-FQEVSTJZSA-N 1 0 452.624 3.675 50 0 JHAARO C[C@@]1(C2CC[NH+](Cc3cccn3-c3ccccn3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000012217807 525826265 /nfs/dbraw/zinc/82/62/65/525826265.db2.gz HFFVZTUUSNYQLS-SANMLTNESA-N 1 0 461.541 3.734 50 0 JHAARO Cc1ccc(C(=O)N(C)CCc2noc(-c3ccc(C(=O)NCCC[NH+]4CCCCC4)cc3)n2)cc1 ZINC000033273548 526057915 /nfs/dbraw/zinc/05/79/15/526057915.db2.gz RSCHPNVCBVMSIY-UHFFFAOYSA-N 1 0 489.620 3.966 50 0 JHAARO COc1cccc(OC[C@H](O)C[NH2+]C2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)c1 ZINC000014884119 526235337 /nfs/dbraw/zinc/23/53/37/526235337.db2.gz CCRDXHQCLHIVTG-XMMPIXPASA-N 1 0 467.610 3.822 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)CCc1nnc(C(=O)Nc2cccc(Cl)c2)s1 ZINC000033062164 526248227 /nfs/dbraw/zinc/24/82/27/526248227.db2.gz IGGCFTJVJSXEES-HNNXBMFYSA-N 1 0 450.008 3.757 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCN1C(=O)c2ccc(-c3ccco3)n2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021864185 526249505 /nfs/dbraw/zinc/24/95/05/526249505.db2.gz WAHZMLAZTCIQKN-SIBVEZHUSA-N 1 0 452.599 3.896 50 0 JHAARO O=C([C@@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1)N1CCC([NH+]2CCCCC2)CC1 ZINC000035455170 526470358 /nfs/dbraw/zinc/47/03/58/526470358.db2.gz DNEYZGIULJLWEP-OAQYLSRUSA-N 1 0 451.590 3.976 50 0 JHAARO O=C(CCCn1cncn1)N1CCOc2ccc(C[NH+]3CCC(OCc4ccccc4)CC3)cc2C1 ZINC000012281529 526472177 /nfs/dbraw/zinc/47/21/77/526472177.db2.gz SQCKOIDLYAVNPR-UHFFFAOYSA-N 1 0 489.620 3.661 50 0 JHAARO Cc1onc(-c2ccccn2)c1C(=O)NCCC[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000035478621 526851842 /nfs/dbraw/zinc/85/18/42/526851842.db2.gz IZTFOQGKBXPBAR-UHFFFAOYSA-N 1 0 453.974 3.949 50 0 JHAARO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](Cc3cccnc3)CC2)N1CCc1ccccc1 ZINC000014745787 527039595 /nfs/dbraw/zinc/03/95/95/527039595.db2.gz JYQYPRNQEVRKOD-UHFFFAOYSA-N 1 0 455.562 3.518 50 0 JHAARO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](C3CCSCC3)CC2)N1CCc1ccccc1 ZINC000014741771 527039645 /nfs/dbraw/zinc/03/96/45/527039645.db2.gz AONGPDGAWZLSSK-UHFFFAOYSA-N 1 0 464.635 3.819 50 0 JHAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCc2cccs2)C[N@H+](Cc2ccncc2)C1 ZINC000014743578 527204055 /nfs/dbraw/zinc/20/40/55/527204055.db2.gz XISCTMKRVMOPLP-RBUKOAKNSA-N 1 0 452.555 3.675 50 0 JHAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCCc2ccccc2)C[N@H+](Cc2ccncc2)C1 ZINC000014749809 527204179 /nfs/dbraw/zinc/20/41/79/527204179.db2.gz IAYNOFKDQSLDCD-XZOQPEGZSA-N 1 0 460.553 3.656 50 0 JHAARO O=C(Nc1nc(C(=O)N2CCN(CC[NH+]3CCCCC3)CC2)cs1)c1ccc(Cl)cc1Cl ZINC000040355814 527503796 /nfs/dbraw/zinc/50/37/96/527503796.db2.gz KOOHOKJHLXHJFR-UHFFFAOYSA-N 1 0 496.464 3.946 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000033131251 527530448 /nfs/dbraw/zinc/53/04/48/527530448.db2.gz NFBARDGVIBNGOB-UHFFFAOYSA-N 1 0 462.015 3.519 50 0 JHAARO Cn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH+]1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)C2 ZINC000014731722 527540292 /nfs/dbraw/zinc/54/02/92/527540292.db2.gz KEOJTIASNQTTLR-LJQANCHMSA-N 1 0 476.543 3.516 50 0 JHAARO CCCC[N@H+](C)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O ZINC000008933404 554827497 /nfs/dbraw/zinc/82/74/97/554827497.db2.gz ODJALVBQOHBDNI-UHFFFAOYSA-N 1 0 477.584 3.777 50 0 JHAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)CN2c3cc(Cl)ccc3Oc3ncccc3C2=O)C1 ZINC000009151501 554938959 /nfs/dbraw/zinc/93/89/59/554938959.db2.gz LWZLKMKMIQPJML-CALCHBBNSA-N 1 0 456.974 3.972 50 0 JHAARO CCCn1c2ccccc2c2cnn(CC(=O)NC[C@H]3CC[N@H+](Cc4ccc(C)cc4)C3)c(=O)c21 ZINC000009153457 554943175 /nfs/dbraw/zinc/94/31/75/554943175.db2.gz QFQZOFFSFLDVSW-JOCHJYFZSA-N 1 0 471.605 3.708 50 0 JHAARO O=C(Cn1ncc2c3ccccc3[nH]c2c1=O)NCC1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009211345 554981227 /nfs/dbraw/zinc/98/12/27/554981227.db2.gz SWLFWPPCGCXERO-UHFFFAOYSA-N 1 0 463.969 3.560 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)[NH+](C)C)cc1 ZINC000009313692 555089304 /nfs/dbraw/zinc/08/93/04/555089304.db2.gz CAZIGIOQFMFUIO-HSZRJFAPSA-N 1 0 453.564 3.529 50 0 JHAARO Cc1ccccc1-n1c(SCC(=O)Nc2ccc(C[NH+]3CCCC3)cc2)nnc1N1CCOCC1 ZINC000009379163 555141205 /nfs/dbraw/zinc/14/12/05/555141205.db2.gz RQYMLIBHVUYRDG-UHFFFAOYSA-N 1 0 492.649 3.739 50 0 JHAARO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CC[NH+]1CCN(c2ccccc2OC)CC1 ZINC000009428435 555193932 /nfs/dbraw/zinc/19/39/32/555193932.db2.gz JRTVPIXLUBAKRP-UHFFFAOYSA-N 1 0 480.565 3.513 50 0 JHAARO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@H](O)COc2ccccc2F)CC1 ZINC000009434030 555204610 /nfs/dbraw/zinc/20/46/10/555204610.db2.gz KUNYJXUXNJLOLI-FQEVSTJZSA-N 1 0 462.521 3.727 50 0 JHAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br ZINC000009512437 555302406 /nfs/dbraw/zinc/30/24/06/555302406.db2.gz OAUUOOXUEDLFJM-UHFFFAOYSA-N 1 0 498.487 3.808 50 0 JHAARO COc1ccc2cc(CN(C)C(=O)C[NH+]3CCC(C(=O)N4CCCCCC4)CC3)ccc2c1 ZINC000009578844 555381147 /nfs/dbraw/zinc/38/11/47/555381147.db2.gz ZVLCZAUVQNQEEK-UHFFFAOYSA-N 1 0 451.611 3.921 50 0 JHAARO C[NH+](C)CCN(Cc1ccccc1)C(=O)[C@@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O ZINC000009763234 555488249 /nfs/dbraw/zinc/48/82/49/555488249.db2.gz OXHSELAUQZOYDQ-HSZRJFAPSA-N 1 0 496.405 3.625 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)Cn3cnc4sc(-c5ccccc5)cc4c3=O)cc2)CC1 ZINC000009779669 555498924 /nfs/dbraw/zinc/49/89/24/555498924.db2.gz MKUCDDCFYDCIRM-UHFFFAOYSA-N 1 0 473.602 3.906 50 0 JHAARO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000013575078 555513728 /nfs/dbraw/zinc/51/37/28/555513728.db2.gz YQDIDOVHOJBEOF-XCBFCAQUSA-N 1 0 476.964 3.583 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)cc2)cc1 ZINC000009823687 555524989 /nfs/dbraw/zinc/52/49/89/555524989.db2.gz KCDLPQDFVFMTRO-HSZRJFAPSA-N 1 0 467.591 3.980 50 0 JHAARO Cc1nc(NC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc2c1C(=O)CCC2 ZINC000020028284 555603436 /nfs/dbraw/zinc/60/34/36/555603436.db2.gz CCDKHSDYDBVVTP-UHFFFAOYSA-N 1 0 469.589 3.650 50 0 JHAARO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c1 ZINC000010078313 555616160 /nfs/dbraw/zinc/61/61/60/555616160.db2.gz FIZJNFMBYXNJFM-UHFFFAOYSA-N 1 0 452.338 3.793 50 0 JHAARO O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H]([NH2+]Cc2c(F)cccc2F)CN1Cc1ccccc1 ZINC000020149612 555665133 /nfs/dbraw/zinc/66/51/33/555665133.db2.gz DOZOGNGXZATYOM-BWKNWUBXSA-N 1 0 493.554 3.785 50 0 JHAARO Cc1ccccc1-c1cccc(C[N@H+]2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c1 ZINC000020168577 555679176 /nfs/dbraw/zinc/67/91/76/555679176.db2.gz IPFMQGHJRJCZLR-DEOSSOPVSA-N 1 0 467.639 3.558 50 0 JHAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000014184559 555725762 /nfs/dbraw/zinc/72/57/62/555725762.db2.gz YPIHDJGAVKBOQB-UHFFFAOYSA-N 1 0 455.502 3.672 50 0 JHAARO O=C(CSc1ncccc1C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1)Nc1ccc2c(c1)OCO2 ZINC000014241735 555743169 /nfs/dbraw/zinc/74/31/69/555743169.db2.gz QYIITOPZTNEDHC-HXUWFJFHSA-N 1 0 490.585 3.545 50 0 JHAARO CC[NH+](CC)[C@H](CNC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1cccc(OC)c1 ZINC000010917369 555747396 /nfs/dbraw/zinc/74/73/96/555747396.db2.gz HARFUUMQTYQJHM-XMMPIXPASA-N 1 0 455.574 3.886 50 0 JHAARO CCn1c2ccccc2c2sc(C(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)cc2c1=O ZINC000020286341 555754710 /nfs/dbraw/zinc/75/47/10/555754710.db2.gz PAUKJSIUGSFFNQ-UHFFFAOYSA-N 1 0 474.630 3.784 50 0 JHAARO CC[NH+](CC)[C@H](CNC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1 ZINC000011652357 555794298 /nfs/dbraw/zinc/79/42/98/555794298.db2.gz UHNJEKHZRIKANO-BZCZDHRTSA-N 1 0 469.651 3.898 50 0 JHAARO Cc1c2c(nn1-c1ccc(C)cc1)c(=O)n(CCCC(=O)N1CC[NH+](C3CCCCC3)CC1)nc2C ZINC000020563888 555816056 /nfs/dbraw/zinc/81/60/56/555816056.db2.gz BZIOIYCZLWCDPL-UHFFFAOYSA-N 1 0 490.652 3.765 50 0 JHAARO CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1ccc(C(F)(F)F)cc1)C2 ZINC000014534170 555822550 /nfs/dbraw/zinc/82/25/50/555822550.db2.gz DNNGXAHZKKCTSG-IBGZPJMESA-N 1 0 464.532 3.677 50 0 JHAARO CN(C[C@@H]1CCC[N@H+](C)C1)C(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)N2CCSCC2)c1 ZINC000014537449 555827103 /nfs/dbraw/zinc/82/71/03/555827103.db2.gz QITKRXJIXAIRNL-HXUWFJFHSA-N 1 0 487.691 3.505 50 0 JHAARO Cc1nn(C)cc1C[NH+]1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 ZINC000014538571 555828253 /nfs/dbraw/zinc/82/82/53/555828253.db2.gz BRNUQLGZXUKHPT-UHFFFAOYSA-N 1 0 486.620 3.555 50 0 JHAARO CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2 ZINC000014541422 555832061 /nfs/dbraw/zinc/83/20/61/555832061.db2.gz DQIRGZNOBIEWNY-JOCHJYFZSA-N 1 0 450.627 3.724 50 0 JHAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NC[C@@H]2CCCO2)C[N@@H+](Cc2ccccc2)C1 ZINC000014541969 555832707 /nfs/dbraw/zinc/83/27/07/555832707.db2.gz PJYIWMFKQUYDJY-GSLIJJQTSA-N 1 0 461.606 3.547 50 0 JHAARO C[N@@H+]1CCC[C@@H](CNC(=O)c2cc(NCc3ccccc3F)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000014542519 555833387 /nfs/dbraw/zinc/83/33/87/555833387.db2.gz WPIJLGVCANDXNH-SFHVURJKSA-N 1 0 490.645 3.586 50 0 JHAARO Cc1nonc1C[NH2+][C@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 ZINC000020601229 555842127 /nfs/dbraw/zinc/84/21/27/555842127.db2.gz ZDNKYUIFBASYCJ-HNNXBMFYSA-N 1 0 455.971 3.693 50 0 JHAARO CCOC(=O)N1CCC([NH2+][C@@H]2CCc3c(sc4ncn(CCc5ccccc5F)c(=O)c34)C2)CC1 ZINC000015001924 555846842 /nfs/dbraw/zinc/84/68/42/555846842.db2.gz HLLAPVDPYOQQGG-LJQANCHMSA-N 1 0 498.624 3.908 50 0 JHAARO CC[NH+](CC)Cc1ccccc1CNC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 ZINC000021961053 555857874 /nfs/dbraw/zinc/85/78/74/555857874.db2.gz NDVJCCVDIASCLS-UHFFFAOYSA-N 1 0 471.648 3.998 50 0 JHAARO C[C@@H](NC(=O)c1ccco1)c1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000011965293 555871555 /nfs/dbraw/zinc/87/15/55/555871555.db2.gz WSMDUXRQRLJYDJ-GOSISDBHSA-N 1 0 453.546 3.992 50 0 JHAARO COc1ccc(C[NH+]2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)cc1O ZINC000015074697 555871969 /nfs/dbraw/zinc/87/19/69/555871969.db2.gz NBLMHKWAEWIJMU-DEOSSOPVSA-N 1 0 450.539 3.761 50 0 JHAARO COc1cc(C[C@H]2CC(C[NH2+]CCc3c(C)[nH]c4ccccc43)=NO2)c(OC)c2c1OCO2 ZINC000015085753 555875210 /nfs/dbraw/zinc/87/52/10/555875210.db2.gz IMEROYFLGMIYSD-SFHVURJKSA-N 1 0 451.523 3.742 50 0 JHAARO COc1cc(C[C@@H]2CC(C[NH2+]CCc3c(C)[nH]c4ccccc43)=NO2)c(OC)c2c1OCO2 ZINC000015085751 555875229 /nfs/dbraw/zinc/87/52/29/555875229.db2.gz IMEROYFLGMIYSD-GOSISDBHSA-N 1 0 451.523 3.742 50 0 JHAARO COC(=O)c1ccc(C[NH2+]CC[C@H]2CCC(=O)N2CC2(c3ccccc3)CCOCC2)cc1 ZINC000012041605 555893990 /nfs/dbraw/zinc/89/39/90/555893990.db2.gz GGTXYIBJMRNREG-XMMPIXPASA-N 1 0 450.579 3.692 50 0 JHAARO COc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](CC(c2ccccc2)c2ccccc2)CC3)cc1 ZINC000012055174 555898139 /nfs/dbraw/zinc/89/81/39/555898139.db2.gz KOMHNLWPERBZNH-UHFFFAOYSA-N 1 0 495.627 3.949 50 0 JHAARO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccc5c(c4)OCCO5)CC3)ccc2o1 ZINC000012135423 555913479 /nfs/dbraw/zinc/91/34/79/555913479.db2.gz WDUMTXVPXQRDNL-QFIPXVFZSA-N 1 0 492.572 3.596 50 0 JHAARO CC(=O)c1ccc(OC[C@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000012138973 555915862 /nfs/dbraw/zinc/91/58/62/555915862.db2.gz JPFJSTXWMGWQEQ-HSZRJFAPSA-N 1 0 486.568 3.790 50 0 JHAARO COc1ccc(OC)c2c1cc1n2C[C@@](C)(C(=O)NC2CCCCCCC2)N(CC[NH+](C)C)C1=O ZINC000015677096 555941489 /nfs/dbraw/zinc/94/14/89/555941489.db2.gz JFQWTIWIUPEACC-MHZLTWQESA-N 1 0 484.641 3.664 50 0 JHAARO Cc1ccccc1C[NH+]1CCN([C@@H](C)C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000022919032 555972918 /nfs/dbraw/zinc/97/29/18/555972918.db2.gz DOCHMKWJPIMDLO-IBGZPJMESA-N 1 0 476.543 3.617 50 0 JHAARO C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)NCC3CC[NH+](Cc4ccc(F)cc4)CC3)ccc2S1 ZINC000015730964 555973106 /nfs/dbraw/zinc/97/31/06/555973106.db2.gz DKZNLRZXRLXUAD-MRXNPFEDSA-N 1 0 477.627 3.839 50 0 JHAARO C[C@@H]1CSc2ccc(S(=O)(=O)NCC3CC[NH+](Cc4ccc(F)cc4)CC3)cc2NC1=O ZINC000015731188 555973910 /nfs/dbraw/zinc/97/39/10/555973910.db2.gz HFXBDCJJNUSUIY-MRXNPFEDSA-N 1 0 477.627 3.697 50 0 JHAARO Cc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000015734405 555979654 /nfs/dbraw/zinc/97/96/54/555979654.db2.gz ADRYMQZCQIZTOC-UHFFFAOYSA-N 1 0 487.652 3.593 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)C3CCN(c4nc5cccnc5s4)CC3)C[C@@H]2C)c1 ZINC000015770305 555988680 /nfs/dbraw/zinc/98/86/80/555988680.db2.gz JQEHARRYNQKTFZ-NRFANRHFSA-N 1 0 492.693 3.933 50 0 JHAARO CCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)COc3ccccc3Cl)ccc21 ZINC000022936216 555988656 /nfs/dbraw/zinc/98/86/56/555988656.db2.gz VTEDPZSIFGVDKJ-UHFFFAOYSA-N 1 0 455.990 3.865 50 0 JHAARO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](Cc3ccccc3)[NH+](C)C)c2)cc1 ZINC000023053486 556002596 /nfs/dbraw/zinc/00/25/96/556002596.db2.gz GGWWGAQPIUVVCF-HSZRJFAPSA-N 1 0 451.592 3.699 50 0 JHAARO CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2CCC[N@H+](Cc3ccccc3)CC2)cc1 ZINC000023078112 556005833 /nfs/dbraw/zinc/00/58/33/556005833.db2.gz ONPSJAXYYLZKAQ-UHFFFAOYSA-N 1 0 498.693 3.786 50 0 JHAARO Cc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)cc2C1=O ZINC000023133695 556020012 /nfs/dbraw/zinc/02/00/12/556020012.db2.gz WWNBAKOTNOCZES-UHFFFAOYSA-N 1 0 454.530 3.800 50 0 JHAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C)cc2C)CC1 ZINC000023137023 556020759 /nfs/dbraw/zinc/02/07/59/556020759.db2.gz JZIJLHGJGSOFSW-UHFFFAOYSA-N 1 0 484.666 3.872 50 0 JHAARO COc1ccc(CC(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1 ZINC000015882011 556054544 /nfs/dbraw/zinc/05/45/44/556054544.db2.gz AONLHLAXSUWYEZ-RUZDIDTESA-N 1 0 473.573 3.646 50 0 JHAARO COc1ccc([C@@H](CNC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)[NH+]2CCCC2)cc1 ZINC000023844910 556091201 /nfs/dbraw/zinc/09/12/01/556091201.db2.gz FBIDBGAOMHKHHR-OAQYLSRUSA-N 1 0 477.531 3.778 50 0 JHAARO Cc1ccc2c(c1)[C@]1([NH2+][C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015967689 556093767 /nfs/dbraw/zinc/09/37/67/556093767.db2.gz OPXHLGNYZGUKKP-APSVEGKFSA-N 1 0 476.536 3.644 50 0 biogenic JHAARO O=C1Nc2ccccc2[C@@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 ZINC000015971811 556097005 /nfs/dbraw/zinc/09/70/05/556097005.db2.gz XHRDLHFNGOLTQE-DFIMXKNXSA-N 1 0 496.954 3.989 50 0 JHAARO O=S(=O)(c1ccc(N2CC[NH+](Cc3cccc4ccccc43)CC2)nc1)N1CCCCC1 ZINC000023909114 556100816 /nfs/dbraw/zinc/10/08/16/556100816.db2.gz JKXZTSRJUVPICL-UHFFFAOYSA-N 1 0 450.608 3.732 50 0 JHAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@@H](c3cccs3)[NH+](C)C)cc2)cc1 ZINC000023956238 556104887 /nfs/dbraw/zinc/10/48/87/556104887.db2.gz DSPGEWJLYYWCOQ-QFIPXVFZSA-N 1 0 487.647 3.680 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016009834 556108538 /nfs/dbraw/zinc/10/85/38/556108538.db2.gz WGHMGPQAYAMOOB-QLBZUPSYSA-N 1 0 470.356 3.987 50 0 JHAARO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016009827 556108594 /nfs/dbraw/zinc/10/85/94/556108594.db2.gz CXVXKPKTULILJJ-WYNJNVBPSA-N 1 0 451.526 3.833 50 0 JHAARO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016013055 556112046 /nfs/dbraw/zinc/11/20/46/556112046.db2.gz OELBYWDBWPHILU-NARGUJOISA-N 1 0 470.356 3.987 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)[NH+](C)C)cc1 ZINC000012799036 556113998 /nfs/dbraw/zinc/11/39/98/556113998.db2.gz IKZUBKBOBRDXQC-SANMLTNESA-N 1 0 493.629 3.869 50 0 JHAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCSC)[NH2+][C@@]23C(=O)Nc2ccc(C)cc23)c1 ZINC000016027284 556116422 /nfs/dbraw/zinc/11/64/22/556116422.db2.gz JVHZBBCMKZLDJA-VLVQHTJOSA-N 1 0 455.580 3.530 50 0 JHAARO COc1ccc(Cn2c(C)cc(O)c([C@@H](c3ccc(Cl)cc3)N3CC[NH+](C)CC3)c2=O)cc1 ZINC000024022729 556116617 /nfs/dbraw/zinc/11/66/17/556116617.db2.gz YUYJQQSXSFNFBH-RUZDIDTESA-N 1 0 467.997 3.909 50 0 JHAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)cc1 ZINC000012857611 556118340 /nfs/dbraw/zinc/11/83/40/556118340.db2.gz NMYBOPCHQOXTQN-UHFFFAOYSA-N 1 0 497.599 3.769 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1 ZINC000012923740 556142182 /nfs/dbraw/zinc/14/21/82/556142182.db2.gz PFDBIFYXKVZHJM-JOCHJYFZSA-N 1 0 472.010 3.851 50 0 JHAARO COc1ccc([C@H](CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2OC)[NH+]2CCCCC2)cc1 ZINC000012974407 556166113 /nfs/dbraw/zinc/16/61/13/556166113.db2.gz JHURBKLUGOTZCY-RPWUZVMVSA-N 1 0 499.677 3.899 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc2C)CC1 ZINC000024975530 556166827 /nfs/dbraw/zinc/16/68/27/556166827.db2.gz KDAVSMWORYKWGR-HSZRJFAPSA-N 1 0 491.057 3.582 50 0 JHAARO O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1)OCc1ccccc1 ZINC000025052502 556175189 /nfs/dbraw/zinc/17/51/89/556175189.db2.gz JNJDQGFTIYNYPM-IZZNHLLZSA-N 1 0 457.574 3.915 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccccc1 ZINC000012997852 556190254 /nfs/dbraw/zinc/19/02/54/556190254.db2.gz PAJGPGSMLDUBML-JOCHJYFZSA-N 1 0 462.575 3.549 50 0 JHAARO COc1ccccc1[C@@H](CNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1)[NH+]1CCCC1 ZINC000025187933 556204771 /nfs/dbraw/zinc/20/47/71/556204771.db2.gz MBGVMXMECLVTAP-HSZRJFAPSA-N 1 0 460.578 3.698 50 0 JHAARO COc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](C)[N@@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000025636743 556228019 /nfs/dbraw/zinc/22/80/19/556228019.db2.gz SUAXHUMEZZKYEU-LJQANCHMSA-N 1 0 479.602 3.673 50 0 JHAARO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)c2)cc1 ZINC000017702360 556263960 /nfs/dbraw/zinc/26/39/60/556263960.db2.gz KGEPQIWEZWHLDR-JOCHJYFZSA-N 1 0 453.564 3.956 50 0 JHAARO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[NH2+][C@@H](C)c1ccc(F)c(F)c1 ZINC000013096354 556290571 /nfs/dbraw/zinc/29/05/71/556290571.db2.gz OIKFHZVBJZKWTP-INIZCTEOSA-N 1 0 451.539 3.737 50 0 JHAARO COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3Cl)N3CC[NH+](C)CC3)no2)cc1 ZINC000019796765 556374612 /nfs/dbraw/zinc/37/46/12/556374612.db2.gz MFZFLVLMUWXUTP-QFIPXVFZSA-N 1 0 454.958 3.722 50 0 JHAARO CC[NH+](CC)[C@@H](CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)Cc1ccccc1 ZINC000031657766 556401295 /nfs/dbraw/zinc/40/12/95/556401295.db2.gz CKDHXTGMFIOHHL-LJQANCHMSA-N 1 0 476.547 3.762 50 0 JHAARO Cn1cc(C(=O)N[C@@H]2CC3(CC[NH+](C)CC3)Oc3ccccc32)c(-c2ccc3c(c2)OCCCO3)n1 ZINC000032721457 556474895 /nfs/dbraw/zinc/47/48/95/556474895.db2.gz LDJZGYCAEUSPCT-JOCHJYFZSA-N 1 0 488.588 3.966 50 0 JHAARO Cc1nc(N2CC[NH+](Cc3ccccc3)CC2)[nH]c(=O)c1Cc1ccc(Br)cc1 ZINC000054253557 569589636 /nfs/dbraw/zinc/58/96/36/569589636.db2.gz VDVFCBUGXOWHSB-UHFFFAOYSA-N 1 0 453.384 3.754 50 0 JHAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)COc2ccccc2)c1 ZINC000057222750 569594832 /nfs/dbraw/zinc/59/48/32/569594832.db2.gz PDEILDGEBNSIOK-UHFFFAOYSA-N 1 0 459.546 3.813 50 0 JHAARO O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057281518 569595434 /nfs/dbraw/zinc/59/54/34/569595434.db2.gz WELNIRLJQDXPKX-UHFFFAOYSA-N 1 0 467.573 3.817 50 0 JHAARO O=C(CSCc1nnc(C(=O)Nc2ccccc2)s1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000032987218 569609439 /nfs/dbraw/zinc/60/94/39/569609439.db2.gz HQRSYNJILNEMEX-UHFFFAOYSA-N 1 0 481.647 3.804 50 0 JHAARO COc1ccc(NC(=O)c2nnc(CCCC(=O)NCC[C@H](C)[NH+]3CCCCCC3)s2)cc1 ZINC000032987830 569609750 /nfs/dbraw/zinc/60/97/50/569609750.db2.gz MAXFEBYROSFKIP-SFHVURJKSA-N 1 0 473.643 3.893 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1 ZINC000033018543 569618367 /nfs/dbraw/zinc/61/83/67/569618367.db2.gz GAWDTUZMRBCPRU-FQEVSTJZSA-N 1 0 457.578 3.692 50 0 JHAARO CN(CC(=O)NCCC[NH+]1CCCC1)c1nn2c(nc(-c3ccccc3)c2NC(C)(C)C)s1 ZINC000064704450 569624978 /nfs/dbraw/zinc/62/49/78/569624978.db2.gz CHKKSLITDMPHMA-UHFFFAOYSA-N 1 0 469.659 3.707 50 0 JHAARO COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CC[NH+]2CCCC2)C(=O)C2CC2)cc1OC ZINC000033779835 569634541 /nfs/dbraw/zinc/63/45/41/569634541.db2.gz LESWBORBANAWQH-UHFFFAOYSA-N 1 0 497.636 3.511 50 0 JHAARO CC[C@H](C[N@H+](C)Cc1ccccc1)NC(=O)[C@@H](CC)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839512 569637254 /nfs/dbraw/zinc/63/72/54/569637254.db2.gz AAADDBJELVCHDF-NFBKMPQASA-N 1 0 459.594 3.866 50 0 JHAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1 ZINC000064873507 569641092 /nfs/dbraw/zinc/64/10/92/569641092.db2.gz GNHKHBWAEBJWKL-UHFFFAOYSA-N 1 0 475.637 3.509 50 0 JHAARO C[C@@H](CCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)[NH+]1CCCCCC1 ZINC000065062059 569655615 /nfs/dbraw/zinc/65/56/15/569655615.db2.gz BVCYZPZORIFDPC-KRWDZBQOSA-N 1 0 476.108 3.963 50 0 JHAARO Cc1cc(C)c(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(Cl)cc2)c(C)c1 ZINC000065074657 569657299 /nfs/dbraw/zinc/65/72/99/569657299.db2.gz LHXKQOYWBPMNAV-UHFFFAOYSA-N 1 0 475.058 3.580 50 0 biogenic JHAARO O=C(c1cc2n(n1)CCN(Cc1ccc(Cl)c(Cl)c1)C2=O)N1CCC([NH+]2CCCCC2)CC1 ZINC000034830915 569663977 /nfs/dbraw/zinc/66/39/77/569663977.db2.gz SCYSDLIOLPWNPR-UHFFFAOYSA-N 1 0 490.435 3.936 50 0 JHAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 ZINC000034859827 569667806 /nfs/dbraw/zinc/66/78/06/569667806.db2.gz BFCUQLFYZKBJHE-CEYNDMKZSA-N 1 0 463.578 3.882 50 0 JHAARO COc1cc(-c2noc(CCN(Cc3ccccc3)C(=O)CCCCC[NH3+])n2)cc(OC)c1OC ZINC000034904983 569670214 /nfs/dbraw/zinc/67/02/14/569670214.db2.gz WKUWKGVTMUHHGU-UHFFFAOYSA-N 1 0 482.581 3.853 50 0 JHAARO O=C(NCC[NH+]1CCCCC1)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000034920609 569672233 /nfs/dbraw/zinc/67/22/33/569672233.db2.gz BBRIMFIDRHPDPF-FQEVSTJZSA-N 1 0 467.532 3.809 50 0 JHAARO COc1ccc([C@@H](CN2CC[NH+](C)CC2)NC(=O)Nc2ccc(Br)cc2F)cc1 ZINC000065567106 569676146 /nfs/dbraw/zinc/67/61/46/569676146.db2.gz YGRNJOXTVILQPR-HXUWFJFHSA-N 1 0 465.367 3.707 50 0 JHAARO C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)N[C@@H](Cc1ccccc1)C[NH+]1CCCCC1 ZINC000065626733 569676500 /nfs/dbraw/zinc/67/65/00/569676500.db2.gz NHBODSOCYKHPEK-AEFFLSMTSA-N 1 0 478.456 3.842 50 0 JHAARO Cc1ccc2c(c1)[C@]1([NH2+][C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]31)C(=O)N2 ZINC000035375696 569684526 /nfs/dbraw/zinc/68/45/26/569684526.db2.gz GMLSCHCUVBEPDH-YRIIQKNPSA-N 1 0 490.563 3.952 50 0 JHAARO Cc1ccc(CN(CC[NH+](C)C)S(=O)(=O)c2cc(Br)ccc2Br)o1 ZINC000068730772 569691948 /nfs/dbraw/zinc/69/19/48/569691948.db2.gz BCBCUZZHDAABTK-UHFFFAOYSA-N 1 0 480.222 3.866 50 0 JHAARO CCCCOc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)C[C@H](C)c2ccccc2)cc1 ZINC000035421889 569692303 /nfs/dbraw/zinc/69/23/03/569692303.db2.gz UZUZUHHQYNRTIR-QFIPXVFZSA-N 1 0 451.611 3.933 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)NCc3cccc(CN4CCO[C@@H](C)C4)c3)cc2C)CC1 ZINC000069972767 569694325 /nfs/dbraw/zinc/69/43/25/569694325.db2.gz JWKFAYXXJQASGM-QFIPXVFZSA-N 1 0 465.642 3.679 50 0 JHAARO O=C(Nc1ccccc1N1CC[NH+](CCc2ccncc2)CC1)C1=NN(Cc2ccccc2)C(=O)CC1 ZINC000071924337 569699297 /nfs/dbraw/zinc/69/92/97/569699297.db2.gz NMZPZNXUNKGBTP-UHFFFAOYSA-N 1 0 496.615 3.563 50 0 JHAARO CC[NH+]1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1 ZINC000078729538 569706566 /nfs/dbraw/zinc/70/65/66/569706566.db2.gz ZLNVGLDRDDDSNL-GOSISDBHSA-N 1 0 480.588 3.648 50 0 JHAARO COc1cc(C(=O)Nc2ccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)cc2)cc2c1OCCO2 ZINC000085876110 569715874 /nfs/dbraw/zinc/71/58/74/569715874.db2.gz UQGIVVHSPQUXLE-SIKLNZKXSA-N 1 0 479.577 3.713 50 0 biogenic JHAARO C[NH+](C)CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12 ZINC000035871301 569718599 /nfs/dbraw/zinc/71/85/99/569718599.db2.gz FAZYVXFRZAFAGI-RBBKRZOGSA-N 1 0 480.962 3.904 50 0 JHAARO O=C(NC[C@@H]1CCCO1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035908084 569723936 /nfs/dbraw/zinc/72/39/36/569723936.db2.gz RELDWTWMSMMLHR-TUNNFDKTSA-N 1 0 451.533 3.606 50 0 JHAARO Cc1ccc(C(=O)/N=c2\sc3ccccc3n2Cc2ccc(C(=O)NCC[NH+](C)C)o2)cc1 ZINC000095927476 569730471 /nfs/dbraw/zinc/73/04/71/569730471.db2.gz MVHRGXOESRYCKI-RFBIWTDZSA-N 1 0 462.575 3.685 50 0 JHAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3Cl)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000100122650 569753258 /nfs/dbraw/zinc/75/32/58/569753258.db2.gz ZQDXUEHIPIDKFB-GBYOREADSA-N 1 0 485.971 3.875 50 0 JHAARO O=C1C[C@@H](N2CCC([NH+]3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 ZINC000100191415 569755091 /nfs/dbraw/zinc/75/50/91/569755091.db2.gz FUHGLBSDBLOMHH-HSZRJFAPSA-N 1 0 488.966 3.537 50 0 JHAARO O=C(NCC[NH+]1CCCCC1)c1ccccc1N1CCC(NC(=O)c2ccc(F)cc2F)CC1 ZINC000037524268 569793000 /nfs/dbraw/zinc/79/30/00/569793000.db2.gz AVPFESZDQNGXBW-UHFFFAOYSA-N 1 0 470.564 3.579 50 0 JHAARO CCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCC[NH+](C)C)co3)cc2[C@@H]1c1cccc(C)c1 ZINC000037604439 569798464 /nfs/dbraw/zinc/79/84/64/569798464.db2.gz IJKVECITKIXERZ-MHZLTWQESA-N 1 0 490.604 3.738 50 0 JHAARO Cc1cc(N2C[C@@H](C(=O)N3CCC(C[N@@H+](C)C(C)C)CC3)CC2=O)ccc1Br ZINC000039563768 569810864 /nfs/dbraw/zinc/81/08/64/569810864.db2.gz CNJLZGHOOUMURJ-SFHVURJKSA-N 1 0 450.421 3.689 50 0 JHAARO CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[NH2+][C@@H](C)c1ccccc1 ZINC000039733976 569811132 /nfs/dbraw/zinc/81/11/32/569811132.db2.gz FNYNBWRCQLEQND-IBGZPJMESA-N 1 0 459.612 3.938 50 0 JHAARO CC[NH+](CC)[C@H](CNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br)c1ccccc1 ZINC000040007706 569813681 /nfs/dbraw/zinc/81/36/81/569813681.db2.gz ZVOMBWHRMLLFFB-OAQYLSRUSA-N 1 0 494.455 3.703 50 0 JHAARO C[NH+](C)CCn1nnnc1SCC(=O)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000040151916 569819957 /nfs/dbraw/zinc/81/99/57/569819957.db2.gz MZRJQRAKIQDKPQ-UHFFFAOYSA-N 1 0 489.089 3.978 50 0 JHAARO CCC[NH+]1CCC(N(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CC1 ZINC000040158084 569821764 /nfs/dbraw/zinc/82/17/64/569821764.db2.gz VLHTXNHWXMFGDR-UHFFFAOYSA-N 1 0 451.539 3.712 50 0 JHAARO CCC1=C(C(=O)OC)[C@@H](c2ccccc2)N2C(CC(=O)NCC[C@@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102940741 569829506 /nfs/dbraw/zinc/82/95/06/569829506.db2.gz LUAGUDCSDBTRAV-FDDCHVKYSA-N 1 0 468.623 3.815 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCCC[N@@H+]4CCC[C@H](C)C4)CC3)[nH]c2c1 ZINC000103903334 569838935 /nfs/dbraw/zinc/83/89/35/569838935.db2.gz LOJMUAFEQYXWTO-VQTJNVASSA-N 1 0 468.642 3.903 50 0 JHAARO CC(C)COC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000104983797 569848164 /nfs/dbraw/zinc/84/81/64/569848164.db2.gz VNUJBUXDHUWIGF-FGZHOGPDSA-N 1 0 458.530 3.583 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000105000126 569848855 /nfs/dbraw/zinc/84/88/55/569848855.db2.gz QBDMXLHSCBAFKB-OFVILXPXSA-N 1 0 472.649 3.523 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)COCC ZINC000169679477 569869729 /nfs/dbraw/zinc/86/97/29/569869729.db2.gz GGJRHBRRDUBYHT-NFBKMPQASA-N 1 0 460.640 3.671 50 0 JHAARO CC1CC[NH+](C[C@@H]2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)C2)CC1 ZINC000245224756 570054828 /nfs/dbraw/zinc/05/48/28/570054828.db2.gz DDEPAEKYKWLKKQ-YADHBBJMSA-N 1 0 461.672 3.834 50 0 JHAARO COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C)[NH2+][C@]21c2ccccc2N(C/C=C\c2ccccc2)C1=O ZINC000247955913 570071510 /nfs/dbraw/zinc/07/15/10/570071510.db2.gz MBDBZKCQRBCWCM-ZJWMHFOGSA-N 1 0 493.563 3.748 50 0 JHAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3Cl)C2=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000247986731 570072054 /nfs/dbraw/zinc/07/20/54/570072054.db2.gz ZQDXUEHIPIDKFB-IEYXVUCYSA-N 1 0 485.971 3.875 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248333472 570077653 /nfs/dbraw/zinc/07/76/53/570077653.db2.gz KEQYJSODVIVFTK-RAZUEPIFSA-N 1 0 469.463 3.753 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248336140 570077937 /nfs/dbraw/zinc/07/79/37/570077937.db2.gz NZYCMCCCVXKSJG-KKQCDPINSA-N 1 0 451.526 3.888 50 0 JHAARO FC(F)(F)c1cccc(N2CC[NH+](C3CCN(C[C@H]4COc5ccccc5O4)CC3)CC2)n1 ZINC000252507501 570082599 /nfs/dbraw/zinc/08/25/99/570082599.db2.gz WNICWYUEYMGGNN-IBGZPJMESA-N 1 0 462.516 3.527 50 0 JHAARO O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000253399560 570096443 /nfs/dbraw/zinc/09/64/43/570096443.db2.gz DBJKSNRMMNNQOH-CNPGNWEMSA-N 1 0 472.589 3.572 50 0 biogenic JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2nccn3nc4c(c23)CCCC4)CC1 ZINC000263619346 570173599 /nfs/dbraw/zinc/17/35/99/570173599.db2.gz YGSAAKWHBOYAKD-UHFFFAOYSA-N 1 0 472.637 3.605 50 0 JHAARO CCOc1ccc([C@H](c2c(O)cc(C)n(CCOC)c2=O)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000008611906 123047223 /nfs/dbraw/zinc/04/72/23/123047223.db2.gz ZKBBFHHRVPFXSX-HHHXNRCGSA-N 1 0 477.605 3.819 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1ccc(F)cc1 ZINC000003657280 194353809 /nfs/dbraw/zinc/35/38/09/194353809.db2.gz JADLFWJKFHHLIL-DNQXCXABSA-N 1 0 455.574 3.601 50 0 JHAARO CCn1c(=O)cc(SCC(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)c2ccccc21 ZINC000004034949 194371358 /nfs/dbraw/zinc/37/13/58/194371358.db2.gz ZHYPLTMUXXKYEI-UHFFFAOYSA-N 1 0 482.625 3.581 50 0 JHAARO COc1cc2c(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cn(CC(C)C)c(=O)c2cc1OC ZINC000004078234 194375567 /nfs/dbraw/zinc/37/55/67/194375567.db2.gz NKJGZGXUVHMUIL-RTBURBONSA-N 1 0 457.615 3.773 50 0 JHAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)C1 ZINC000004110480 194379025 /nfs/dbraw/zinc/37/90/25/194379025.db2.gz BPJDWULDKILAJI-HDICACEKSA-N 1 0 450.576 3.632 50 0 JHAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 ZINC000004734048 194394599 /nfs/dbraw/zinc/39/45/99/194394599.db2.gz DVXOOZUJXKHDEL-JWQCQUIFSA-N 1 0 482.625 3.638 50 0 JHAARO O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1C[NH+]1CCCCC1 ZINC000009953690 195035413 /nfs/dbraw/zinc/03/54/13/195035413.db2.gz ZMSRNMBPPJOOSQ-UHFFFAOYSA-N 1 0 469.651 3.706 50 0 JHAARO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)cc2)cc1 ZINC000012605281 195050475 /nfs/dbraw/zinc/05/04/75/195050475.db2.gz PMZRMXLXVXQXEG-XMMPIXPASA-N 1 0 467.591 3.919 50 0 JHAARO Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)cc2)cc1 ZINC000012746255 195102623 /nfs/dbraw/zinc/10/26/23/195102623.db2.gz SINWPURSEGOQNU-HSZRJFAPSA-N 1 0 455.555 3.968 50 0 JHAARO COc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000012764457 195112691 /nfs/dbraw/zinc/11/26/91/195112691.db2.gz YWKWSAPNPRZATO-NHCUHLMSSA-N 1 0 499.677 3.756 50 0 JHAARO CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000012766938 195114267 /nfs/dbraw/zinc/11/42/67/195114267.db2.gz QLBIFXVPFKDBHC-HSZRJFAPSA-N 1 0 451.615 3.524 50 0 JHAARO COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)[NH+]1CCCC1 ZINC000012770162 195116961 /nfs/dbraw/zinc/11/69/61/195116961.db2.gz RPTMRPKTWYLQDH-RUZDIDTESA-N 1 0 493.629 3.741 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)c1cccc(F)c1 ZINC000012825502 195150877 /nfs/dbraw/zinc/15/08/77/195150877.db2.gz ASSYDHDNWKLUTO-FQEVSTJZSA-N 1 0 468.529 3.822 50 0 JHAARO COc1ccc([C@@H](CNC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)[NH+]2CCCC2)cc1 ZINC000012871693 195163930 /nfs/dbraw/zinc/16/39/30/195163930.db2.gz HNIXDCULZLXIMV-XMMPIXPASA-N 1 0 450.583 3.892 50 0 JHAARO COc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000012891663 195173328 /nfs/dbraw/zinc/17/33/28/195173328.db2.gz LEKHNMPDHZPOJF-FQEVSTJZSA-N 1 0 485.650 3.784 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1cccc(F)c1 ZINC000012901755 195177851 /nfs/dbraw/zinc/17/78/51/195177851.db2.gz PESMLMQWCIOGMM-JOCHJYFZSA-N 1 0 490.000 3.990 50 0 JHAARO CCOC(=O)C1CC[NH+]([C@H](c2ccccc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000020604679 195180502 /nfs/dbraw/zinc/18/05/02/195180502.db2.gz JGFQQJXIEAPMDD-XMMPIXPASA-N 1 0 450.535 3.868 50 0 aggregator JHAARO O=C(C[C@@H](C(=O)N1CCc2ccccc21)n1ccnc1)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020682583 195204413 /nfs/dbraw/zinc/20/44/13/195204413.db2.gz XSJMRPOQFYSSQN-NDEPHWFRSA-N 1 0 499.659 3.865 50 0 JHAARO COc1cc2c(cc1OC)-c1c(c(C(=O)NCCC[NH+](C)C)nn1-c1ccccc1Cl)C2 ZINC000020726588 195207783 /nfs/dbraw/zinc/20/77/83/195207783.db2.gz VDRBISBEXWMBFK-UHFFFAOYSA-N 1 0 454.958 3.796 50 0 JHAARO O=C(CCc1cn(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c2ccccc12)N1CCOCC1 ZINC000020663785 195197062 /nfs/dbraw/zinc/19/70/62/195197062.db2.gz QTXHFFGRKGYZQZ-UHFFFAOYSA-N 1 0 467.013 3.866 50 0 JHAARO Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]Cc2cccc(OC(F)(F)F)c2)C4)cn1 ZINC000020777133 195224172 /nfs/dbraw/zinc/22/41/72/195224172.db2.gz AHRBHPHUTQTIIP-MRXNPFEDSA-N 1 0 489.523 3.786 50 0 JHAARO Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)NCCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000020865966 195234489 /nfs/dbraw/zinc/23/44/89/195234489.db2.gz CGZZVFNIOMPUIG-UHFFFAOYSA-N 1 0 482.632 3.909 50 0 JHAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000058355741 195378184 /nfs/dbraw/zinc/37/81/84/195378184.db2.gz LNNMCMNLFSNRRC-WOJBJXKFSA-N 1 0 459.974 3.890 50 0 JHAARO C[C@H]([NH2+]Cc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000058160580 195368654 /nfs/dbraw/zinc/36/86/54/195368654.db2.gz QOCUHIQYNAJNFR-HNNXBMFYSA-N 1 0 453.967 3.771 50 0 JHAARO CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CCC[N@@H+]4[C@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1 ZINC000043732507 518345012 /nfs/dbraw/zinc/34/50/12/518345012.db2.gz MSJUEEZMEODLOC-XSDIEEQYSA-N 1 0 453.336 3.977 50 0 JHAARO CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2 ZINC000014541494 519531387 /nfs/dbraw/zinc/53/13/87/519531387.db2.gz KTTJYWZVDUHPMF-QHCPKHFHSA-N 1 0 464.654 3.970 50 0 JHAARO CC(C)[C@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000020503708 519828378 /nfs/dbraw/zinc/82/83/78/519828378.db2.gz YYHVMDIZWSYNEJ-VOLVWJTLSA-N 1 0 458.345 3.570 50 0 JHAARO CC1(C)CC(=O)c2cnc3c(C(=O)NCC[NH+]4CCC(Cc5ccccc5)CC4)cnn3c2C1 ZINC000064987485 520277984 /nfs/dbraw/zinc/27/79/84/520277984.db2.gz YEUVJHPRPYUPCB-UHFFFAOYSA-N 1 0 459.594 3.569 50 0 JHAARO CC1(C)CC(O)CC(C)(C)[NH+]1C[C@@H](O)COc1ccc(Br)cc1Br ZINC000012420382 520288382 /nfs/dbraw/zinc/28/83/82/520288382.db2.gz PDLDVXVFWMNYBS-CQSZACIVSA-N 1 0 465.226 3.965 50 0 JHAARO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC)[NH2+][C@]21c2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000012420021 520561435 /nfs/dbraw/zinc/56/14/35/520561435.db2.gz VAEARAFEYFYBKU-GGISIDAXSA-N 1 0 465.981 3.865 50 0 JHAARO CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NCC[NH+](CC)CC)c3ccccc3C(=O)N1CC2 ZINC000020155349 520799970 /nfs/dbraw/zinc/79/99/70/520799970.db2.gz YYCUEPJAZAGODV-IZZNHLLZSA-N 1 0 479.621 3.779 50 0 JHAARO CCOC(=O)N1CCC([NH2+][C@@H]2CCc3c(sc4ncn(Cc5ccc(C)cc5)c(=O)c43)C2)CC1 ZINC000012453715 520930840 /nfs/dbraw/zinc/93/08/40/520930840.db2.gz KXKRUATYSPKWPD-HXUWFJFHSA-N 1 0 480.634 3.883 50 0 JHAARO CCC(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3ccc(C(=O)OC)cc3)CC2)[C@H]1OCCOC ZINC000014879124 521184517 /nfs/dbraw/zinc/18/45/17/521184517.db2.gz CDKLYDLXEXPGIF-FTJBHMTQSA-N 1 0 480.605 3.620 50 0 JHAARO CCOC(=O)[C@]1(CCOc2ccccc2)CCC[N@H+](Cc2ccc(N3CCNC3=O)cc2)C1 ZINC000014971630 521353461 /nfs/dbraw/zinc/35/34/61/521353461.db2.gz YWUSKYWREOOGCT-SANMLTNESA-N 1 0 451.567 3.831 50 0 JHAARO CCN(Cc1ccccc1)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000033033647 521369732 /nfs/dbraw/zinc/36/97/32/521369732.db2.gz JGZBILJQDQMXAM-UHFFFAOYSA-N 1 0 496.608 3.698 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2cccc([C@H]3CCCN(C(=O)Nc4ccccc4)C3)c2)CC1 ZINC000033035795 521681031 /nfs/dbraw/zinc/68/10/31/521681031.db2.gz JGVCXCVOVWMRIF-VWLOTQADSA-N 1 0 477.653 3.856 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)COC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)CC1 ZINC000014902203 521698098 /nfs/dbraw/zinc/69/80/98/521698098.db2.gz XUUJCAVZWSYVLB-UHFFFAOYSA-N 1 0 459.974 3.821 50 0 JHAARO COc1c2c(cc(C[C@@H]3CC(C[NH2+]Cc4cccc(C(F)(F)F)c4)=NO3)c1OC)OCO2 ZINC000012418041 521886100 /nfs/dbraw/zinc/88/61/00/521886100.db2.gz LNILFWUOUPSEQT-QGZVFWFLSA-N 1 0 452.429 3.929 50 0 JHAARO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CC[N@@H+](CC[C@H](C)c1ccc(C)o1)CC2 ZINC000014879429 522016704 /nfs/dbraw/zinc/01/67/04/522016704.db2.gz DSIPZCFDIZBJOL-KRWDZBQOSA-N 1 0 484.622 3.539 50 0 JHAARO CC[C@H](C[N@H+](C)Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCCS2 ZINC000064952315 522169026 /nfs/dbraw/zinc/16/90/26/522169026.db2.gz HDQOBGDJVNSSSM-HXUWFJFHSA-N 1 0 461.653 3.724 50 0 JHAARO COc1cc(C)c(C[N@H+]2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1C ZINC000014993811 522195353 /nfs/dbraw/zinc/19/53/53/522195353.db2.gz NVAWACSKFIXXLM-NRFANRHFSA-N 1 0 461.610 3.772 50 0 JHAARO CC[C@@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121164 522215299 /nfs/dbraw/zinc/21/52/99/522215299.db2.gz NNZYSJQQKUFIAO-LJQANCHMSA-N 1 0 472.655 3.624 50 0 JHAARO COc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000016741928 522971180 /nfs/dbraw/zinc/97/11/80/522971180.db2.gz LBSCUNWHCGIPNB-QHCPKHFHSA-N 1 0 480.561 3.933 50 0 JHAARO COCc1ccc(C[NH+]2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)o1 ZINC000014530797 522973632 /nfs/dbraw/zinc/97/36/32/522973632.db2.gz QIJBEAUBRONLPP-UHFFFAOYSA-N 1 0 465.594 3.848 50 0 JHAARO Cn1cc(CC[N@H+](C)[C@H]2CCc3c(sc4ncn(CCc5cccc(F)c5)c(=O)c34)C2)cn1 ZINC000014966848 522985310 /nfs/dbraw/zinc/98/53/10/522985310.db2.gz GJUUPPSGCFZJOX-FQEVSTJZSA-N 1 0 465.598 3.605 50 0 JHAARO COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)NCCC[NH+]3CCC(C)CC3)c3ccccc3C(=O)N1CC2 ZINC000008661511 523044369 /nfs/dbraw/zinc/04/43/69/523044369.db2.gz HGHJIZMTSUNENV-RRPNLBNLSA-N 1 0 491.632 3.779 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)o1 ZINC000033077331 523177485 /nfs/dbraw/zinc/17/74/85/523177485.db2.gz UGEANAKYQPURKA-HXUWFJFHSA-N 1 0 459.612 3.822 50 0 JHAARO CCn1c2ccccc2c2cc(C[NH+]3CCC(n4cc(C(=O)N5CCOCC5)nn4)CC3)ccc21 ZINC000012248027 523274348 /nfs/dbraw/zinc/27/43/48/523274348.db2.gz NTBINEXILIPBHY-UHFFFAOYSA-N 1 0 472.593 3.715 50 0 JHAARO CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](N1CC[NH+](C3C4CC5CC(C4)CC3C5)CC1)C2 ZINC000023353926 523610515 /nfs/dbraw/zinc/61/05/15/523610515.db2.gz IHBPTZQMSNNFJX-FZYFKLIHSA-N 1 0 479.713 3.829 50 0 JHAARO COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](Cc1ccccn1)CC2 ZINC000014745157 523801256 /nfs/dbraw/zinc/80/12/56/523801256.db2.gz GEMOJUGRTMBKNR-UHFFFAOYSA-N 1 0 458.562 3.680 50 0 JHAARO COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CC[NH+](Cc3ccc(C)c(C)c3)CC2)C1=O ZINC000014887911 523805304 /nfs/dbraw/zinc/80/53/04/523805304.db2.gz PSCIWIBIPQXUJH-NDEPHWFRSA-N 1 0 479.621 3.704 50 0 JHAARO COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CC[NH+](CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)C1=O ZINC000014881596 523805470 /nfs/dbraw/zinc/80/54/70/523805470.db2.gz BCWVXQUBZMLNQG-PEGYQXGSSA-N 1 0 495.664 3.879 50 0 JHAARO CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@H]([NH2+]Cc1cc(-c3ccccc3)on1)CC2 ZINC000014743757 524032359 /nfs/dbraw/zinc/03/23/59/524032359.db2.gz IHUGYNLYMCOPPN-OAQYLSRUSA-N 1 0 455.562 3.935 50 0 JHAARO COc1ccc(C[N@@H+]2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@H](C(=O)N3CCCCC3)C2)cc1OC ZINC000014745139 524042073 /nfs/dbraw/zinc/04/20/73/524042073.db2.gz PSKVWEUHJZZXNN-RTWAWAEBSA-N 1 0 483.584 3.932 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1c(=O)n(-c2ccc(F)cc2)cc2c1CC(C)(C)CC2=O ZINC000065000225 524110698 /nfs/dbraw/zinc/11/06/98/524110698.db2.gz JVWHPESECZHFIS-QGZVFWFLSA-N 1 0 453.558 3.736 50 0 JHAARO Cc1cccc(C(=O)N(C)CCc2noc(-c3ccc(C(=O)NCC[NH+]4CCCCC4)cc3)n2)c1 ZINC000033273507 524162876 /nfs/dbraw/zinc/16/28/76/524162876.db2.gz QYAGUUFUNDAEFS-UHFFFAOYSA-N 1 0 475.593 3.575 50 0 JHAARO Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3F)ccc2N2CC[NH2+]CC2)c1 ZINC000033034393 524195649 /nfs/dbraw/zinc/19/56/49/524195649.db2.gz KUCNUBQDLFQXGX-UHFFFAOYSA-N 1 0 496.608 3.583 50 0 JHAARO C[C@@H](CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)[NH+]1CCCCCC1 ZINC000033131306 524494364 /nfs/dbraw/zinc/49/43/64/524494364.db2.gz NDABKXGDDODKSX-SFHVURJKSA-N 1 0 456.052 3.899 50 0 JHAARO C[C@@H](C[NH2+]C1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1)Oc1cccnc1 ZINC000014974771 524735646 /nfs/dbraw/zinc/73/56/46/524735646.db2.gz PALXHYZGBMTTCK-FQEVSTJZSA-N 1 0 488.588 3.766 50 0 JHAARO Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000035488925 524951956 /nfs/dbraw/zinc/95/19/56/524951956.db2.gz HCAXZNVTTPBCCR-IDCDSMMUSA-N 1 0 476.536 3.644 50 0 JHAARO C[C@H](NC(=O)c1ccc(Br)s1)C(=O)N[C@@H](Cc1ccccc1)C[NH+]1CCCCC1 ZINC000065626730 525207081 /nfs/dbraw/zinc/20/70/81/525207081.db2.gz NHBODSOCYKHPEK-WMZOPIPTSA-N 1 0 478.456 3.842 50 0 JHAARO COc1ccc([C@H](CN2CC[NH+](C)CC2)NC(=O)Nc2ccc(Br)cc2F)cc1 ZINC000065567103 525354521 /nfs/dbraw/zinc/35/45/21/525354521.db2.gz YGRNJOXTVILQPR-FQEVSTJZSA-N 1 0 465.367 3.707 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)[NH+]2CCCC2)cc1 ZINC000009396738 525358274 /nfs/dbraw/zinc/35/82/74/525358274.db2.gz NTYPQPOLQXXZBG-VWLOTQADSA-N 1 0 485.650 3.827 50 0 JHAARO COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NC1CCCCCC1)N(CC[NH+]1CCCC1)C3=O ZINC000021857981 525644353 /nfs/dbraw/zinc/64/43/53/525644353.db2.gz FFQDCVMWJXMMGI-HHHXNRCGSA-N 1 0 466.626 3.799 50 0 JHAARO COc1cccc(C[N@H+](C[C@H](O)COCc2ccco2)C[C@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000036147011 525925047 /nfs/dbraw/zinc/92/50/47/525925047.db2.gz RQCSERMGGZPLTK-XUZZJYLKSA-N 1 0 494.544 3.590 50 0 JHAARO COc1cccc(CN2C(=O)N(CCC(C)C)C3(CC[NH+](Cc4ccccn4)CC3)C2=O)c1 ZINC000014740702 525928695 /nfs/dbraw/zinc/92/86/95/525928695.db2.gz CHJJXMKMXJYKHD-UHFFFAOYSA-N 1 0 450.583 3.935 50 0 JHAARO Cc1ccc([C@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000022698110 525980587 /nfs/dbraw/zinc/98/05/87/525980587.db2.gz NVJTVPFHYPVHFF-MUUNZHRXSA-N 1 0 481.600 3.921 50 0 JHAARO Cc1c2cnn(CC(=O)NCCC[NH+]3[C@@H](C)CCC[C@@H]3C)c(=O)c2c(C)n1Cc1ccccc1 ZINC000020417099 525992804 /nfs/dbraw/zinc/99/28/04/525992804.db2.gz VUYNJRKHQFWBAI-PMACEKPBSA-N 1 0 463.626 3.632 50 0 JHAARO Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CC[NH+](Cc3cccc(OCCO)c3)CC2)n(C)n1 ZINC000012329866 526224976 /nfs/dbraw/zinc/22/49/76/526224976.db2.gz QKLKXUDNRNXKFE-MHZLTWQESA-N 1 0 490.648 3.695 50 0 JHAARO Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CC[NH+](Cc3cccc(OCCO)c3)CC2)n(C)n1 ZINC000012329871 526227761 /nfs/dbraw/zinc/22/77/61/526227761.db2.gz QKLKXUDNRNXKFE-HHHXNRCGSA-N 1 0 490.648 3.695 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1c(=O)n(-c2ccc(F)cc2)cc2c1CC(C)(C)CC2=O ZINC000065000228 526250463 /nfs/dbraw/zinc/25/04/63/526250463.db2.gz JVWHPESECZHFIS-KRWDZBQOSA-N 1 0 453.558 3.736 50 0 JHAARO Cc1ccc2[nH]c(N3CCC(C(=O)NCCC[NH+]4CCN(c5ccc(F)cc5)CC4)CC3)nc2c1 ZINC000033070835 526251712 /nfs/dbraw/zinc/25/17/12/526251712.db2.gz MATNGLSMIBCBAS-UHFFFAOYSA-N 1 0 478.616 3.555 50 0 JHAARO O=C(NCCc1nnc2n1CC[N@@H+](CC(c1ccccc1)c1ccccc1)CC2)c1ccoc1 ZINC000014978698 526464392 /nfs/dbraw/zinc/46/43/92/526464392.db2.gz DGSMXNOPCITKQJ-UHFFFAOYSA-N 1 0 455.562 3.534 50 0 JHAARO O=C(c1cc(NS(=O)(=O)c2ccc3c(c2)CCCC3)ccc1N1CC[NH2+]CC1)N1CCCCCC1 ZINC000033121115 526625720 /nfs/dbraw/zinc/62/57/20/526625720.db2.gz YFDCOOFDFKBFNO-UHFFFAOYSA-N 1 0 496.677 3.792 50 0 JHAARO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O ZINC000012327663 526923541 /nfs/dbraw/zinc/92/35/41/526923541.db2.gz MYNGOHSPFLAYLV-JOCHJYFZSA-N 1 0 476.621 3.594 50 0 JHAARO Cn1nc(C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)c2c1-c1ccccc1SC2 ZINC000020485153 527543243 /nfs/dbraw/zinc/54/32/43/527543243.db2.gz CIHFARWUIIWGFS-UHFFFAOYSA-N 1 0 465.598 3.774 50 0 JHAARO O=C(NCCCN1CC[NH+](CCCNC(=O)c2ccccc2Cl)CC1)c1ccccc1Cl ZINC000020494714 527666753 /nfs/dbraw/zinc/66/67/53/527666753.db2.gz CQQQDRUVGKBKCP-UHFFFAOYSA-N 1 0 477.436 3.551 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1noc2c1COc1ccccc1-2 ZINC000020484639 527667681 /nfs/dbraw/zinc/66/76/81/527667681.db2.gz DICOEZQFEMKAQC-UHFFFAOYSA-N 1 0 452.942 3.830 50 0 JHAARO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CC[NH+]1CCN(c2ccccc2F)CC1 ZINC000002365718 554167600 /nfs/dbraw/zinc/16/76/00/554167600.db2.gz RRUZPGCTRDUNCQ-UHFFFAOYSA-N 1 0 458.921 3.898 50 0 JHAARO CCOC(=O)N1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc(-c4ccc(Cl)cc4)oc3C)C2)CC1 ZINC000006577588 554553221 /nfs/dbraw/zinc/55/32/21/554553221.db2.gz WUABRUKHYQRENK-IBGZPJMESA-N 1 0 474.989 3.816 50 0 JHAARO C[NH2+][C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCCCn3ccnc3)c(=O)cc21 ZINC000008740290 554642418 /nfs/dbraw/zinc/64/24/18/554642418.db2.gz QZEAXKCMXUJNPH-HXUWFJFHSA-N 1 0 464.566 3.645 50 0 biogenic JHAARO Cc1ccc(CCN2C[C@@H](C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)CC2=O)cc1 ZINC000008812776 554694581 /nfs/dbraw/zinc/69/45/81/554694581.db2.gz IEAXYUFULXKVDG-MHZLTWQESA-N 1 0 461.650 3.847 50 0 JHAARO CC(C)[N@H+](CCCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1)Cc1ccccc1 ZINC000008912616 554802923 /nfs/dbraw/zinc/80/29/23/554802923.db2.gz MDUGGTLBIIXPCW-UHFFFAOYSA-N 1 0 466.655 3.962 50 0 JHAARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(O)c(I)c2)N3)C1 ZINC000008927633 554825008 /nfs/dbraw/zinc/82/50/08/554825008.db2.gz RESSDAKJRJIRIP-HNNXBMFYSA-N 1 0 455.321 3.865 50 0 JHAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)[NH2+][C@]23C(=O)Nc2ccc(C)cc23)c1 ZINC000008972282 554844261 /nfs/dbraw/zinc/84/42/61/554844261.db2.gz JVHZBBCMKZLDJA-RGUAHJAXSA-N 1 0 455.580 3.530 50 0 JHAARO CC[N@H+](CCCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)Cc1ccccc1 ZINC000009153011 554941759 /nfs/dbraw/zinc/94/17/59/554941759.db2.gz YFHWQEMEQTYTTC-HSZRJFAPSA-N 1 0 489.668 3.798 50 0 JHAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000009211094 554980797 /nfs/dbraw/zinc/98/07/97/554980797.db2.gz BBZGGKSPVNRSOC-NJDAHSKKSA-N 1 0 467.662 3.538 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)[NH+]2CCCC2)cc1 ZINC000009641963 555353480 /nfs/dbraw/zinc/35/34/80/555353480.db2.gz DJBJFGLGULOEOI-RUZDIDTESA-N 1 0 485.650 3.745 50 0 JHAARO COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)NCC[N@H+](C)Cc3ccccc3)c3ccccc3C(=O)N1CC2 ZINC000009559278 555353830 /nfs/dbraw/zinc/35/38/30/555353830.db2.gz FTIDJGQAIDBFHZ-VSGBNLITSA-N 1 0 499.611 3.789 50 0 JHAARO COc1ccc([C@@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)[NH+]2CCCCC2)cc1 ZINC000009690902 555417831 /nfs/dbraw/zinc/41/78/31/555417831.db2.gz SVKNAQPONJLOPM-RBBKRZOGSA-N 1 0 491.679 3.501 50 0 JHAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 ZINC000009603728 555430193 /nfs/dbraw/zinc/43/01/93/555430193.db2.gz HZFKYODRHPZDBE-UHFFFAOYSA-N 1 0 497.086 3.583 50 0 JHAARO CCNc1cc(C)[nH+]c(N2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)n1 ZINC000009620877 555456960 /nfs/dbraw/zinc/45/69/60/555456960.db2.gz LCKZKBLWAUMQIS-UHFFFAOYSA-N 1 0 453.568 3.520 50 0 JHAARO Cc1ccc(C[N@@H+]2CC[C@@H](CNC(=O)CCc3nnc4ccc(NCc5ccccc5)nn43)C2)cc1 ZINC000009743350 555474805 /nfs/dbraw/zinc/47/48/05/555474805.db2.gz ZAMNNRLUCMMDNM-DEOSSOPVSA-N 1 0 483.620 3.616 50 0 JHAARO CC[NH+](CC)CCn1c(=O)nc(SCC(=O)Nc2nc3ccccc3s2)c2c1CCCC2 ZINC000009747111 555478923 /nfs/dbraw/zinc/47/89/23/555478923.db2.gz HBXWDWOJGJLRES-UHFFFAOYSA-N 1 0 471.652 3.804 50 0 JHAARO C[NH+](C)CCCn1c(=O)nc(SCC(=O)Nc2cccc3ccccc32)c2c1CCCC2 ZINC000009747997 555479832 /nfs/dbraw/zinc/47/98/32/555479832.db2.gz OZEALGCKSPYHHV-UHFFFAOYSA-N 1 0 450.608 3.958 50 0 JHAARO Cc1nc2nc(SCC(=O)NCCC[NH+]3CCCCCC3)nn2c(C)c1Cc1ccccc1 ZINC000009841316 555544252 /nfs/dbraw/zinc/54/42/52/555544252.db2.gz DNRPKZXROMOATB-UHFFFAOYSA-N 1 0 466.655 3.806 50 0 JHAARO COc1cccc(NC(=O)COc2ccc(C(=O)NCCC[N@H+](C)Cc3ccccc3)cc2)c1 ZINC000009982538 555582180 /nfs/dbraw/zinc/58/21/80/555582180.db2.gz GVHGCQNILHIYNU-UHFFFAOYSA-N 1 0 461.562 3.965 50 0 JHAARO COc1ccc(CC[N@@H+]2CCC[C@H](CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC ZINC000013829377 555630022 /nfs/dbraw/zinc/63/00/22/555630022.db2.gz OBUFMJDDZTXJPY-NRFANRHFSA-N 1 0 482.621 3.603 50 0 in-vitro JHAARO COc1ccc([C@H](CNC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)[NH+](C)C)cc1 ZINC000010219121 555652363 /nfs/dbraw/zinc/65/23/63/555652363.db2.gz OTGBQRJLRHQXCI-DEOSSOPVSA-N 1 0 457.530 3.524 50 0 JHAARO Cc1cc(N2CCOCC2)nc2ccc(NC(=S)NCC[N@@H+]3CCc4ccccc4C3)cc12 ZINC000020183227 555690198 /nfs/dbraw/zinc/69/01/98/555690198.db2.gz ODLBTMVNHQOFKJ-UHFFFAOYSA-N 1 0 461.635 3.725 50 0 JHAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000010815233 555741805 /nfs/dbraw/zinc/74/18/05/555741805.db2.gz DETSGPLRVTXIGL-UHFFFAOYSA-N 1 0 459.612 3.559 50 0 JHAARO CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC(C)(C)[NH2+]1 ZINC000010813413 555741817 /nfs/dbraw/zinc/74/18/17/555741817.db2.gz JVSUZOMUTZOFFE-UHFFFAOYSA-N 1 0 475.577 3.532 50 0 JHAARO Cn1c(=O)cc(SCC(=O)NCCCN2CC[NH+](Cc3ccccc3)CC2)c2cc(Cl)ccc21 ZINC000020280298 555751198 /nfs/dbraw/zinc/75/11/98/555751198.db2.gz HYJNLUDMWCEPFL-UHFFFAOYSA-N 1 0 499.080 3.608 50 0 JHAARO CCC[NH+]1CCN(C(=O)CCc2c(C)nc3cc(-c4ccc(OC)cc4OC)nn3c2C)CC1 ZINC000020282770 555752549 /nfs/dbraw/zinc/75/25/49/555752549.db2.gz RDQVBHDCWVMRLJ-UHFFFAOYSA-N 1 0 465.598 3.517 50 0 JHAARO Cc1c2c(nn1-c1ccccc1)c(=O)n(CC(=O)NCCC[N@H+](Cc1ccccc1)C(C)C)nc2C ZINC000020563128 555814870 /nfs/dbraw/zinc/81/48/70/555814870.db2.gz CQOBXQKOKFDKQG-UHFFFAOYSA-N 1 0 486.620 3.616 50 0 JHAARO CCn1nc(C(=O)NCc2ccncc2)c2c1CC[C@@H]([NH2+]Cc1cccc(C(F)(F)F)c1)C2 ZINC000014530518 555817317 /nfs/dbraw/zinc/81/73/17/555817317.db2.gz PIOLVYBMVLGAFE-LJQANCHMSA-N 1 0 457.500 3.894 50 0 JHAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1cc(OC)ccc1F)CC2 ZINC000014533136 555821351 /nfs/dbraw/zinc/82/13/51/555821351.db2.gz NUBIDOLPHKEDPW-UHFFFAOYSA-N 1 0 499.583 3.678 50 0 JHAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+][C@H](C)Cc4cccs4)CC3)cc2)CC1 ZINC000011787778 555821889 /nfs/dbraw/zinc/82/18/89/555821889.db2.gz FSAGJILWOJXYAA-HXUWFJFHSA-N 1 0 484.666 3.852 50 0 JHAARO C[N@@H+]1CCC[C@@H](CNC(=O)c2cc(NCc3ccc(F)cc3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000014541253 555831746 /nfs/dbraw/zinc/83/17/46/555831746.db2.gz LTVVHDIYUZRSON-IBGZPJMESA-N 1 0 490.645 3.586 50 0 JHAARO COc1ccc(-n2cc(C[NH+]3CCC(N4CCOCC4)CC3)c(-c3cccc(F)c3)n2)cc1 ZINC000011843329 555834828 /nfs/dbraw/zinc/83/48/28/555834828.db2.gz ZODKVNFLIIHPBO-UHFFFAOYSA-N 1 0 450.558 3.984 50 0 JHAARO O=C(CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1N1CCOCC1)NCc1ccccc1Cl ZINC000020598933 555840497 /nfs/dbraw/zinc/84/04/97/555840497.db2.gz UPZUMPYQGKCBKX-UKILVPOCSA-N 1 0 456.030 3.959 50 0 JHAARO COc1cc2cc(C[NH2+]C[C@H]3CCS(=O)(=O)C3)c(OCc3ccc(C)cc3)nc2cc1OC ZINC000014999814 555844229 /nfs/dbraw/zinc/84/42/29/555844229.db2.gz PMHMCNLHVNIDMT-LJQANCHMSA-N 1 0 470.591 3.664 50 0 JHAARO CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)[C@@H]1c1ccccc1OC ZINC000021131717 555849893 /nfs/dbraw/zinc/84/98/93/555849893.db2.gz MVGUFCGVNSPWCP-GJZUVCINSA-N 1 0 479.625 3.561 50 0 JHAARO C[C@H](Cc1ccccn1)[NH2+]C1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 ZINC000011882296 555850975 /nfs/dbraw/zinc/85/09/75/555850975.db2.gz AGOANAQXTXPVSP-HXUWFJFHSA-N 1 0 472.589 3.930 50 0 JHAARO O=C1N[C@](c2ccccn2)(C2CC[NH+](Cc3cc4ccccc4o3)CC2)C(=O)N1C[C@H]1CCCO1 ZINC000011908924 555855858 /nfs/dbraw/zinc/85/58/58/555855858.db2.gz UJELKBPKBOOXNV-ZBLYBZFDSA-N 1 0 474.561 3.666 50 0 JHAARO Cc1c(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000011910583 555858105 /nfs/dbraw/zinc/85/81/05/555858105.db2.gz PAOSTQDMHXZCEN-HXUWFJFHSA-N 1 0 456.525 3.781 50 0 JHAARO C[C@H](NC(=O)c1ccco1)c1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000011965296 555871628 /nfs/dbraw/zinc/87/16/28/555871628.db2.gz WSMDUXRQRLJYDJ-SFHVURJKSA-N 1 0 453.546 3.992 50 0 JHAARO COc1cc(C[C@@H]2CC(C[NH2+]Cc3cccc(C(F)(F)F)c3)=NO2)c(OC)c2c1OCO2 ZINC000015081362 555872959 /nfs/dbraw/zinc/87/29/59/555872959.db2.gz SCRYRIVBFXEFRW-QGZVFWFLSA-N 1 0 452.429 3.929 50 0 JHAARO CC1CC[NH+]([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)c2ccc(Cl)cc2)CC1 ZINC000011998634 555881521 /nfs/dbraw/zinc/88/15/21/555881521.db2.gz ONRJYQWTSOUNMP-QFIPXVFZSA-N 1 0 490.025 3.610 50 0 JHAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C/C=C\c3ccccc3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000015276303 555892064 /nfs/dbraw/zinc/89/20/64/555892064.db2.gz ZYXGJLLWVDKLSV-MHGOFZMESA-N 1 0 463.537 3.739 50 0 JHAARO C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@@H+](Cc1ccc3ncccc3c1)CC2 ZINC000012149060 555921089 /nfs/dbraw/zinc/92/10/89/555921089.db2.gz WSEHDGGDAIRQAN-HXUWFJFHSA-N 1 0 454.578 3.695 50 0 JHAARO COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@@H+](CC2CCCCC2)CC3)o1 ZINC000012150622 555922762 /nfs/dbraw/zinc/92/27/62/555922762.db2.gz FZCHSMGGGUDCMT-OAQYLSRUSA-N 1 0 457.619 3.973 50 0 JHAARO C[NH+](C)CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C3(C)CCCCC3)CC2)C1=O ZINC000012164341 555932311 /nfs/dbraw/zinc/93/23/11/555932311.db2.gz NLUKZLGFHOXIIL-MUUNZHRXSA-N 1 0 482.669 3.680 50 0 JHAARO C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)ccc2S1 ZINC000015730966 555973142 /nfs/dbraw/zinc/97/31/42/555973142.db2.gz ONANYXZTGGNYRE-MRXNPFEDSA-N 1 0 477.627 3.839 50 0 JHAARO CC[C@@H](C)[N@H+](CCNS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)Cc1cccs1 ZINC000015731056 555973508 /nfs/dbraw/zinc/97/35/08/555973508.db2.gz YYNHZKMBOYVZMM-OAHLLOKOSA-N 1 0 453.655 3.761 50 0 JHAARO C[NH+]1CCN(CCCN2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NC2CCCCCCC2)CC1 ZINC000022936414 555989137 /nfs/dbraw/zinc/98/91/37/555989137.db2.gz CSVGAERCBAHNGN-GDLZYMKVSA-N 1 0 493.696 3.722 50 0 JHAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 ZINC000022936555 555989463 /nfs/dbraw/zinc/98/94/63/555989463.db2.gz LGILXQFMRDDXSV-UHFFFAOYSA-N 1 0 486.595 3.740 50 0 JHAARO Cc1ccc2c(c1)-c1c(c(C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)nn1C)CS2 ZINC000015782818 556001047 /nfs/dbraw/zinc/00/10/47/556001047.db2.gz IWAAIOPGFGXYOQ-UHFFFAOYSA-N 1 0 461.635 3.943 50 0 JHAARO CC[NH+]1CCN([C@@H](c2cccc(F)c2)c2c(O)cc(C)n(Cc3ccc(OC)cc3)c2=O)CC1 ZINC000023086487 556007357 /nfs/dbraw/zinc/00/73/57/556007357.db2.gz IFFPHAMDFDSBMJ-SANMLTNESA-N 1 0 465.569 3.785 50 0 JHAARO COc1ccc(C[NH2+][C@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccccc3Cl)C2)c(OC)c1C ZINC000023361943 556049334 /nfs/dbraw/zinc/04/93/34/556049334.db2.gz QJSBIPZONQYSSI-UNMCSNQZSA-N 1 0 460.018 3.923 50 0 JHAARO O[C@H](COC[C@@H]1COc2ccccc2O1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023473272 556074162 /nfs/dbraw/zinc/07/41/62/556074162.db2.gz KJMNBTFDTVAIRH-IZZNHLLZSA-N 1 0 474.601 3.611 50 0 JHAARO CCOc1ccc([C@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CC[NH+](CC)CC2)cc1 ZINC000023478432 556074693 /nfs/dbraw/zinc/07/46/93/556074693.db2.gz YOUSNXXJTQQBET-RUZDIDTESA-N 1 0 451.567 3.629 50 0 JHAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C[S@@](=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C ZINC000015944317 556080592 /nfs/dbraw/zinc/08/05/92/556080592.db2.gz VBJFEHIABHLBAK-NMWVFERUSA-N 1 0 491.654 3.687 50 0 JHAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015959931 556092319 /nfs/dbraw/zinc/09/23/19/556092319.db2.gz WUDQOZHPNAPWJM-IDCDSMMUSA-N 1 0 499.998 3.854 50 0 biogenic JHAARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@H](Cc1ccccc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015969776 556095711 /nfs/dbraw/zinc/09/57/11/556095711.db2.gz NFNFNIQFJVKXLA-DFIMXKNXSA-N 1 0 485.971 3.546 50 0 biogenic JHAARO Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccccc32)c1 ZINC000015971596 556096653 /nfs/dbraw/zinc/09/66/53/556096653.db2.gz RBIAMICMBOBXAV-ANARSLNQSA-N 1 0 476.536 3.644 50 0 JHAARO COC(=O)c1ccc(OC[C@@H](O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1 ZINC000023956308 556104860 /nfs/dbraw/zinc/10/48/60/556104860.db2.gz ABROOOZQBGVEKG-CUNXSJBXSA-N 1 0 477.557 3.878 50 0 JHAARO CSCC[C@H]1[NH2+][C@@]2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 ZINC000016020886 556113300 /nfs/dbraw/zinc/11/33/00/556113300.db2.gz RWLMVTDXBKNRST-FLFXDLLNSA-N 1 0 476.042 3.845 50 0 JHAARO CC(C)C[N@@H+]1CCO[C@@H](CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)C1 ZINC000024294166 556128545 /nfs/dbraw/zinc/12/85/45/556128545.db2.gz KWUIHDJTUUPURB-DLBZAZTESA-N 1 0 463.669 3.575 50 0 JHAARO C[NH+](C)Cc1ccccc1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc21 ZINC000024810043 556156241 /nfs/dbraw/zinc/15/62/41/556156241.db2.gz VAPDHKBOUGNRIU-UHFFFAOYSA-N 1 0 494.548 3.782 50 0 JHAARO COC(=O)c1cc(NC(=O)C[N@H+](Cc2ccc(OC)cc2)[C@@H](C)Cc2cccs2)cn1C ZINC000024992548 556171292 /nfs/dbraw/zinc/17/12/92/556171292.db2.gz NRLKVJGLDBXQRA-KRWDZBQOSA-N 1 0 455.580 3.954 50 0 JHAARO O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1)OCc1ccccc1 ZINC000025052495 556175117 /nfs/dbraw/zinc/17/51/17/556175117.db2.gz JNJDQGFTIYNYPM-UIOOFZCWSA-N 1 0 457.574 3.915 50 0 JHAARO C[C@H](NC(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)CCCC2 ZINC000012993063 556185040 /nfs/dbraw/zinc/18/50/40/556185040.db2.gz UYDYTRUESKJMFH-SFHVURJKSA-N 1 0 463.578 3.822 50 0 JHAARO Cc1ccc(NC(=O)CN2CCN(C(=O)C[NH2+][C@H](c3cccs3)c3ccccc3)CC2)cc1 ZINC000013000003 556192547 /nfs/dbraw/zinc/19/25/47/556192547.db2.gz OUOGPLKXOUFCQB-SANMLTNESA-N 1 0 462.619 3.518 50 0 JHAARO CCOC(=O)C1CC[NH+]([C@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 ZINC000017296958 556252144 /nfs/dbraw/zinc/25/21/44/556252144.db2.gz AQILKWOMKAZIKM-AREMUKBSSA-N 1 0 491.588 3.679 50 0 JHAARO CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCC[NH+](C(C)C)C(C)C ZINC000027456662 556278777 /nfs/dbraw/zinc/27/87/77/556278777.db2.gz ZINRWWAOZFVOAN-GOSISDBHSA-N 1 0 458.466 3.536 50 0 JHAARO C[C@@H]([NH2+]CC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)c1ccc(S(N)(=O)=O)cc1 ZINC000013112866 556315606 /nfs/dbraw/zinc/31/56/06/556315606.db2.gz UTLMTZLLUBYUBN-MRXNPFEDSA-N 1 0 497.642 3.795 50 0 JHAARO CCOc1cc(C[N@H+]2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccco4)n3CC2)ccc1O ZINC000019228663 556335880 /nfs/dbraw/zinc/33/58/80/556335880.db2.gz TVDCOWKPGPZJHR-LJQANCHMSA-N 1 0 467.570 3.551 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000013129754 556353992 /nfs/dbraw/zinc/35/39/92/556353992.db2.gz UPNMYYLXCLRFMB-UHFFFAOYSA-N 1 0 464.031 3.765 50 0 JHAARO COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CC[NH+](C)CC3)no2)cc1 ZINC000019796771 556374540 /nfs/dbraw/zinc/37/45/40/556374540.db2.gz URFVMPDADWPVBB-QFIPXVFZSA-N 1 0 454.958 3.722 50 0 JHAARO COc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@@H](C[NH+](C)C)c3ccccc3)cc2)cc1 ZINC000032772443 556490125 /nfs/dbraw/zinc/49/01/25/556490125.db2.gz VJTNTUAIKSSYRZ-QHCPKHFHSA-N 1 0 453.564 3.529 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000032781207 556493988 /nfs/dbraw/zinc/49/39/88/556493988.db2.gz BSQMRGPBVAQTMY-LJQANCHMSA-N 1 0 494.032 3.661 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1ccc(F)cc1 ZINC000008680319 562950907 /nfs/dbraw/zinc/95/09/07/562950907.db2.gz XIFJJEKVRHAMLU-RPBOFIJWSA-N 1 0 469.601 3.991 50 0 JHAARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000008683619 562951827 /nfs/dbraw/zinc/95/18/27/562951827.db2.gz AGNSEYUEAPLBDT-FVFHPELPSA-N 1 0 469.626 3.845 50 0 JHAARO CCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H]3C=CC(=O)O3)CC[C@]12O ZINC000035361182 563120162 /nfs/dbraw/zinc/12/01/62/563120162.db2.gz GUUQBVHAKHDDDB-DFQSHTHSSA-N 1 0 459.627 3.569 50 0 biogenic JHAARO COc1ccccc1[C@H](CNC(=O)[C@H](CC(C)C)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)[NH+]1CCCCC1 ZINC000059782642 569607685 /nfs/dbraw/zinc/60/76/85/569607685.db2.gz JPLXCIWZSUYHRD-DVKRWUGUSA-N 1 0 481.637 3.704 50 0 JHAARO O=C(CSc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)NCCC[NH+]1CCCCC1 ZINC000033011543 569617095 /nfs/dbraw/zinc/61/70/95/569617095.db2.gz DCWFIBAKNHCFLA-UHFFFAOYSA-N 1 0 454.021 3.528 50 0 JHAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)[C@H]1CCCN(c2nc3ncccc3n3cccc23)C1 ZINC000033019104 569618493 /nfs/dbraw/zinc/61/84/93/569618493.db2.gz AYPAADDGJYDYMO-QHCPKHFHSA-N 1 0 468.605 3.664 50 0 JHAARO CC[NH+](CC)CCNC(=O)CN(C)c1nn2c(nc(-c3cccc(F)c3)c2NC(C)(C)C)s1 ZINC000064704215 569624861 /nfs/dbraw/zinc/62/48/61/569624861.db2.gz ZTTFYLIZDPZFKZ-UHFFFAOYSA-N 1 0 475.638 3.702 50 0 JHAARO CCC[NH+]1CCN(C(=O)CN(C)c2nn3c(nc(-c4ccccc4)c3NC(C)(C)C)s2)CC1 ZINC000064704394 569624878 /nfs/dbraw/zinc/62/48/78/569624878.db2.gz YQKCITAOAHZBQF-UHFFFAOYSA-N 1 0 469.659 3.659 50 0 JHAARO C[C@H](C(=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064776051 569627855 /nfs/dbraw/zinc/62/78/55/569627855.db2.gz NUMRTFIRBNPPFL-OAQYLSRUSA-N 1 0 485.632 3.910 50 0 JHAARO Cc1cccc(-n2c(=O)c3ccc(C(=O)NCCC[NH+]4CCCCC4)cc3nc2N2CCCC2)c1 ZINC000064819445 569635799 /nfs/dbraw/zinc/63/57/99/569635799.db2.gz TXSKVBFXUKWMII-UHFFFAOYSA-N 1 0 473.621 3.900 50 0 JHAARO CCn1c2c(C(=O)Nc3cc(F)ccc3F)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835868 569636468 /nfs/dbraw/zinc/63/64/68/569636468.db2.gz KOIAINMAZIGAJY-UHFFFAOYSA-N 1 0 463.488 3.605 50 0 JHAARO CCn1c2c(C(=O)NCCC3=CCCCC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835952 569636521 /nfs/dbraw/zinc/63/65/21/569636521.db2.gz ORSJDVKAEJUGPH-UHFFFAOYSA-N 1 0 459.594 3.695 50 0 JHAARO CCn1c2c(C(=O)Nc3ccc(F)cc3F)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835904 569636557 /nfs/dbraw/zinc/63/65/57/569636557.db2.gz BQXRFYUTALGAOJ-UHFFFAOYSA-N 1 0 463.488 3.605 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1 ZINC000064873459 569640997 /nfs/dbraw/zinc/64/09/97/569640997.db2.gz AWWHYLPYLCFJHW-FQEVSTJZSA-N 1 0 478.568 3.945 50 0 JHAARO Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000034736904 569654350 /nfs/dbraw/zinc/65/43/50/569654350.db2.gz UWFRZUWQZYUDEX-ZHSNQQFMSA-N 1 0 456.329 3.733 50 0 JHAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc(-c3noc(-c4ccc(C)cc4)n3)s2)CC1 ZINC000065062966 569656285 /nfs/dbraw/zinc/65/62/85/569656285.db2.gz CUJUJPWSODPUFF-UHFFFAOYSA-N 1 0 453.612 3.921 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@@H]1CCCN(c2nc3c(s2)c(C)nn3-c2cccc(F)c2)C1 ZINC000065081055 569659854 /nfs/dbraw/zinc/65/98/54/569659854.db2.gz YUNCQQBTLPPAEG-GOSISDBHSA-N 1 0 472.634 3.994 50 0 JHAARO CC(C)(C)C(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034830446 569663839 /nfs/dbraw/zinc/66/38/39/569663839.db2.gz PVMHVMUUFNLLIC-QHCPKHFHSA-N 1 0 457.615 3.942 50 0 JHAARO O=C(c1cn2cc(-c3ccc(Cl)cc3)ccc2n1)N1CCN(CC[NH+]2CCCCC2)CC1 ZINC000034831079 569663987 /nfs/dbraw/zinc/66/39/87/569663987.db2.gz YXNRPYFFURRAGZ-UHFFFAOYSA-N 1 0 452.002 3.898 50 0 JHAARO CCOC(=O)CCC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)C(C)C ZINC000034831314 569664211 /nfs/dbraw/zinc/66/42/11/569664211.db2.gz YQEYPDVIFJJANE-UHFFFAOYSA-N 1 0 487.620 3.542 50 0 JHAARO CC(C)[NH+]1CCN(C(=O)c2nnc(N3CCN(c4ccccc4Cl)CC3)c3ccccc32)CC1 ZINC000034838462 569666641 /nfs/dbraw/zinc/66/66/41/569666641.db2.gz KEYRHZMJRXPZDG-UHFFFAOYSA-N 1 0 479.028 3.776 50 0 JHAARO O=C(CC[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000065245163 569669909 /nfs/dbraw/zinc/66/99/09/569669909.db2.gz COXLUVUVRDDWCP-JOCHJYFZSA-N 1 0 462.642 3.828 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1C ZINC000035375689 569684482 /nfs/dbraw/zinc/68/44/82/569684482.db2.gz DBRCBXYGORSSPH-CPBHOCDRSA-N 1 0 490.563 3.952 50 0 JHAARO C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1 ZINC000067622291 569688926 /nfs/dbraw/zinc/68/89/26/569688926.db2.gz FJBHRFLHNUGVKU-UHFFFAOYSA-N 1 0 478.618 3.657 50 0 JHAARO C[C@H](NC(=O)C[NH+]1CCC(C(=O)NCCc2ccccc2F)CC1)c1ccc2c(c1)CCCC2 ZINC000069950979 569694377 /nfs/dbraw/zinc/69/43/77/569694377.db2.gz NRZGAQNKIUMNRK-FQEVSTJZSA-N 1 0 465.613 3.953 50 0 JHAARO CC[NH+]1CCN(c2ccc(F)cc2[C@H](C)NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000078720333 569706571 /nfs/dbraw/zinc/70/65/71/569706571.db2.gz HVTSRQACBUMYOB-ZBBKGZSWSA-N 1 0 499.675 3.803 50 0 JHAARO Cc1cc(C)c(-c2cc(C(=O)N(CCC(=O)NCC[NH+](C)C)Cc3ccccc3)no2)c(C)c1 ZINC000096210841 569738141 /nfs/dbraw/zinc/73/81/41/569738141.db2.gz QLEPUHNQTHGEOT-UHFFFAOYSA-N 1 0 462.594 3.977 50 0 JHAARO COc1cc2c(cc1OC)C[N@H+](CCC(=O)Nc1ccc3c(c1)nc1n3CCN(CC(C)C)C1)CC2 ZINC000096223142 569739782 /nfs/dbraw/zinc/73/97/82/569739782.db2.gz ROTBWARAONTISA-UHFFFAOYSA-N 1 0 491.636 3.912 50 0 JHAARO Cc1ccc([C@H]2c3cc(OCC(=O)NCC[NH+](C)C)ccc3CCN2C(=O)C2CCCC2)cc1 ZINC000037281089 569782672 /nfs/dbraw/zinc/78/26/72/569782672.db2.gz HRJBSJOQLMBVBC-MHZLTWQESA-N 1 0 463.622 3.716 50 0 JHAARO CC[NH+]1CCN(c2ccc(CNC(=O)c3cc(-c4ccccc4)c(N4CCOCC4)s3)cn2)CC1 ZINC000040118611 569816484 /nfs/dbraw/zinc/81/64/84/569816484.db2.gz BMUABYSMAOGRMI-UHFFFAOYSA-N 1 0 491.661 3.719 50 0 JHAARO Cn1nc(CCC[N@H+](C)CC(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1-c1ccc(F)cc1 ZINC000040155676 569820833 /nfs/dbraw/zinc/82/08/33/569820833.db2.gz VBJCHUFCOXQFBP-UHFFFAOYSA-N 1 0 463.557 3.622 50 0 JHAARO CN(Cc1ccccc1OC(F)(F)F)CN1C(=O)N[C@]2(CCC[N@H+](Cc3ccccc3)C2)C1=O ZINC000048313303 569845682 /nfs/dbraw/zinc/84/56/82/569845682.db2.gz JPQNSKYXVCVIKD-QHCPKHFHSA-N 1 0 476.499 3.561 50 0 JHAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]12 ZINC000105795467 569853484 /nfs/dbraw/zinc/85/34/84/569853484.db2.gz ZHVCBNYGCFKZDY-BREDGVMVSA-N 1 0 476.385 3.672 50 0 JHAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NCc1ccncc1)C2 ZINC000169678894 569869243 /nfs/dbraw/zinc/86/92/43/569869243.db2.gz XQXIWTZFDQYWAV-AZGAKELHSA-N 1 0 477.008 3.923 50 0 JHAARO COc1ccccc1CCNC(=O)[C@@H]1Cc2ccccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169681634 569870824 /nfs/dbraw/zinc/87/08/24/569870824.db2.gz HAVGVGQSESOEKU-VPUSJEBWSA-N 1 0 455.602 3.917 50 0 JHAARO CC[NH+](CC)CCOc1c(I)cc(C(C)=O)cc1I ZINC000242390179 570053763 /nfs/dbraw/zinc/05/37/63/570053763.db2.gz ACPZOEOQMMTBGA-UHFFFAOYSA-N 1 0 487.119 3.819 50 0 JHAARO Cc1ccnc(C)c1C(=O)N1CCC([N@H+]2CCN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C)CC1 ZINC000244975230 570054405 /nfs/dbraw/zinc/05/44/05/570054405.db2.gz IHIYSKBNAJPIQI-KRWDZBQOSA-N 1 0 461.532 3.928 50 0 JHAARO O=C([C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12)N1CCOCC1 ZINC000245328387 570065668 /nfs/dbraw/zinc/06/56/68/570065668.db2.gz ODVJQTXJJXDETI-FYYLOGMGSA-N 1 0 477.502 3.566 50 0 JHAARO C[C@@H]1CN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CCN1C(=O)C1CCCC1 ZINC000245328818 570065874 /nfs/dbraw/zinc/06/58/74/570065874.db2.gz PXAQKJBWOMACTK-KBMIEXCESA-N 1 0 451.636 3.945 50 0 JHAARO CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F ZINC000245330120 570066594 /nfs/dbraw/zinc/06/65/94/570066594.db2.gz XDZKSLVFGKUZPL-SIKLNZKXSA-N 1 0 478.630 3.892 50 0 JHAARO CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2S(=O)(=O)c2ccc(C)cc2Cl)CC1 ZINC000248016415 570072847 /nfs/dbraw/zinc/07/28/47/570072847.db2.gz DDUZAMCARNMKPS-BWAGFHJFSA-N 1 0 482.090 3.913 50 0 JHAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000252517994 570082983 /nfs/dbraw/zinc/08/29/83/570082983.db2.gz WTKCPNVPSAMAJS-KEXUJGGDSA-N 1 0 456.329 3.733 50 0 JHAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000252694680 570094919 /nfs/dbraw/zinc/09/49/19/570094919.db2.gz OENXBRAOGMLWJQ-LQISPQGGSA-N 1 0 450.623 3.602 50 0 biogenic JHAARO O=c1c(CN2CC[NH+](Cc3cc4cccc5c4n(c3=O)CCC5)CC2)cc2cccc3c2n1CCC3 ZINC000253414146 570098563 /nfs/dbraw/zinc/09/85/63/570098563.db2.gz WPIATVPIOCBFLU-UHFFFAOYSA-N 1 0 480.612 3.527 50 0 JHAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 ZINC000253486913 570099732 /nfs/dbraw/zinc/09/97/32/570099732.db2.gz BALSSSKUZWURQG-GOIZPCHYSA-N 1 0 498.489 3.614 50 0 JHAARO [NH3+]CCCC(=O)O[C@@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O ZINC000001819584 194145954 /nfs/dbraw/zinc/14/59/54/194145954.db2.gz PZPOUOAITIGHNG-IBGZPJMESA-N 1 0 450.720 3.500 50 0 JHAARO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1CCc2cc(OC)c(OC)cc2C1 ZINC000002261641 194158949 /nfs/dbraw/zinc/15/89/49/194158949.db2.gz NFVPGJVINOYYRR-AWEZNQCLSA-N 1 0 469.513 3.886 50 0 JHAARO CC(C)[NH+](CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O)C(C)C ZINC000003444876 194326563 /nfs/dbraw/zinc/32/65/63/194326563.db2.gz MQZJOGWPNTWRND-UHFFFAOYSA-N 1 0 493.633 3.593 50 0 JHAARO COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NC[C@H]1CC[N@H+](Cc2ccc(C)cc2)C1 ZINC000009268885 194650168 /nfs/dbraw/zinc/65/01/68/194650168.db2.gz HXAGVQSQYIVASC-HXUWFJFHSA-N 1 0 455.580 3.767 50 0 JHAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2cnc(SC)n2-c2ccccc2)cc1 ZINC000009633763 194834698 /nfs/dbraw/zinc/83/46/98/194834698.db2.gz GMXLFYYODVEVAF-UHFFFAOYSA-N 1 0 451.596 3.918 50 0 JHAARO COc1ccc([C@@H](CNC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)[NH+]2CCCC2)cc1 ZINC000009944334 195030519 /nfs/dbraw/zinc/03/05/19/195030519.db2.gz JLXYUAIXPHXIAT-RUZDIDTESA-N 1 0 468.573 3.706 50 0 JHAARO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)cc2)cc1 ZINC000012605285 195050564 /nfs/dbraw/zinc/05/05/64/195050564.db2.gz PMZRMXLXVXQXEG-DEOSSOPVSA-N 1 0 467.591 3.919 50 0 JHAARO COc1ccc([C@@H](CNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)[NH+](C)C)cc1 ZINC000012781629 195124842 /nfs/dbraw/zinc/12/48/42/195124842.db2.gz XWZKQFMXAJTWPE-HXUWFJFHSA-N 1 0 450.505 3.745 50 0 JHAARO Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000012795930 195135926 /nfs/dbraw/zinc/13/59/26/195135926.db2.gz ACQRZBJAJYLALN-UHFFFAOYSA-N 1 0 499.040 3.594 50 0 JHAARO NS(=O)(=O)c1cc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)c(Cl)cc1Cl ZINC000012887882 195171438 /nfs/dbraw/zinc/17/14/38/195171438.db2.gz GFJVIIYCNHAWLB-UHFFFAOYSA-N 1 0 456.395 3.557 50 0 JHAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1cccc(F)c1 ZINC000012901749 195177807 /nfs/dbraw/zinc/17/78/07/195177807.db2.gz PESMLMQWCIOGMM-QFIPXVFZSA-N 1 0 490.000 3.990 50 0 JHAARO CCCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)COc3ccccc3Cl)ccc21 ZINC000020677678 195202731 /nfs/dbraw/zinc/20/27/31/195202731.db2.gz NQSAMJQBWSCFTO-UHFFFAOYSA-N 1 0 455.990 3.865 50 0 JHAARO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000020756905 195215873 /nfs/dbraw/zinc/21/58/73/195215873.db2.gz UVHGKDWHEYBPHM-IMIIHFCZSA-N 1 0 476.964 3.585 50 0 biogenic JHAARO COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CC[N@H+](Cc1cccc3ncccc13)CC2 ZINC000020779693 195224337 /nfs/dbraw/zinc/22/43/37/195224337.db2.gz ZEUNCOFGSDMQIU-UHFFFAOYSA-N 1 0 489.597 3.924 50 0 JHAARO COCCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C3 ZINC000020782050 195224955 /nfs/dbraw/zinc/22/49/55/195224955.db2.gz NGDWZVHTSGGSMU-AWEZNQCLSA-N 1 0 453.486 3.650 50 0 JHAARO COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CC[N@H+](Cc1ccccc1-c1ccco1)CC2 ZINC000020907344 195245378 /nfs/dbraw/zinc/24/53/78/195245378.db2.gz ROSDMVNBQYUMHR-OAQYLSRUSA-N 1 0 492.572 3.901 50 0 JHAARO Cc1c2c(nn1-c1ccc(Cl)cc1)c(N1CCC(C(=O)NCC[NH+]3CCCC3)CC1)nnc2C ZINC000020938686 195254383 /nfs/dbraw/zinc/25/43/83/195254383.db2.gz UCQSQZNBQKYJEO-UHFFFAOYSA-N 1 0 482.032 3.514 50 0 JHAARO CC(C)Cn1cc(NC(=O)NCCC[NH+]2CCN(c3ccccc3)CC2)c2ccccc2c1=O ZINC000020941491 195255685 /nfs/dbraw/zinc/25/56/85/195255685.db2.gz XSHIMNZQQAMGKD-UHFFFAOYSA-N 1 0 461.610 3.991 50 0 JHAARO O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@H]([NH+]1CCN(Cc2cccnc2)CC1)CC3 ZINC000020999484 195265258 /nfs/dbraw/zinc/26/52/58/195265258.db2.gz ZRKOKSIJUKVKOH-OAQYLSRUSA-N 1 0 489.620 3.716 50 0 JHAARO O=C(CSc1nnc(CC[NH+]2CCCCC2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2 ZINC000021176703 195290378 /nfs/dbraw/zinc/29/03/78/195290378.db2.gz FUUOVCWZMVHKQN-UHFFFAOYSA-N 1 0 479.606 3.814 50 0 JHAARO Cc1ccc2nc(CSc3nc4sc5c(c4c(=O)n3CCC[NH+](C)C)CCCC5)cc(=O)n2c1 ZINC000021182343 195290977 /nfs/dbraw/zinc/29/09/77/195290977.db2.gz KDZPGCFAMUSAEC-UHFFFAOYSA-N 1 0 495.674 3.897 50 0 JHAARO C[N@H+](C[C@@H]1CCCO1)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)CC1 ZINC000021887447 195325262 /nfs/dbraw/zinc/32/52/62/195325262.db2.gz PZVUECWUFOOQPC-AWEZNQCLSA-N 1 0 479.546 3.686 50 0 JHAARO Cc1ccc(C)c(C[NH+]2CCC(CNS(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1 ZINC000021888163 195325539 /nfs/dbraw/zinc/32/55/39/195325539.db2.gz SIIQXZYKXPAOEU-UHFFFAOYSA-N 1 0 455.624 3.769 50 0 JHAARO CC(C)CN(CC(C)C)C(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1N1CC[NH2+]CC1 ZINC000033121025 519713244 /nfs/dbraw/zinc/71/32/44/519713244.db2.gz RMWBJHVIENNKQA-UHFFFAOYSA-N 1 0 472.655 3.651 50 0 JHAARO CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cccc(O)c1)CC2 ZINC000014532840 519719361 /nfs/dbraw/zinc/71/93/61/519719361.db2.gz MCTAHZUGOJKVRD-UHFFFAOYSA-N 1 0 450.583 3.675 50 0 JHAARO CC(C)OC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036309073 519773703 /nfs/dbraw/zinc/77/37/03/519773703.db2.gz WXQYKJIDWNVQMJ-QPPBQGQZSA-N 1 0 472.651 3.751 50 0 JHAARO CCC[NH+]1CCN(C(=O)c2ccc(NC(=O)c3nnc(COc4ccccc4C)s3)cc2)CC1 ZINC000033028030 519856898 /nfs/dbraw/zinc/85/68/98/519856898.db2.gz CMHABYVWXLRYOI-UHFFFAOYSA-N 1 0 479.606 3.846 50 0 JHAARO CCCC[N@H+](C)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O ZINC000008610829 520401039 /nfs/dbraw/zinc/40/10/39/520401039.db2.gz YJPJEUXNPDWBIR-UHFFFAOYSA-N 1 0 477.584 3.777 50 0 JHAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(C(=O)OC)cc2)CCO3)C1 ZINC000014992758 520540469 /nfs/dbraw/zinc/54/04/69/520540469.db2.gz VTQIDNVPEJRDGH-VWLOTQADSA-N 1 0 493.648 3.948 50 0 JHAARO CCN(CC[NH+](CC)CC)C(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C ZINC000012453880 520643960 /nfs/dbraw/zinc/64/39/60/520643960.db2.gz KTIWRVISCADGES-UHFFFAOYSA-N 1 0 462.598 3.549 50 0 JHAARO CCN(Cc1ccccc1)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000033033650 521369418 /nfs/dbraw/zinc/36/94/18/521369418.db2.gz RDGQEQOOOLJSLF-UHFFFAOYSA-N 1 0 478.618 3.559 50 0 JHAARO CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CC[NH+](C2CCCCC2)CC1 ZINC000020464024 521369421 /nfs/dbraw/zinc/36/94/21/521369421.db2.gz YONMQDCUJRDKOF-UHFFFAOYSA-N 1 0 456.587 3.632 50 0 JHAARO CCOc1ccccc1C[N@H+]1CCc2nnc([C@H](CC(C)C)NC(=O)c3ccc(COC)o3)n2CC1 ZINC000014966572 521487323 /nfs/dbraw/zinc/48/73/23/521487323.db2.gz VWOOMKOIUFUFAO-QFIPXVFZSA-N 1 0 495.624 3.992 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@@H](O)COC(C)C ZINC000036309613 521537519 /nfs/dbraw/zinc/53/75/19/521537519.db2.gz NXBWNZQLVIBNQH-OFNKIYASSA-N 1 0 478.630 3.890 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COCC ZINC000036309827 521537592 /nfs/dbraw/zinc/53/75/92/521537592.db2.gz GKVVRBBSLNSRGE-KNQAVFIVSA-N 1 0 464.603 3.501 50 0 JHAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C[C@@H](O)CN1CCOCC1 ZINC000036303961 521679435 /nfs/dbraw/zinc/67/94/35/521679435.db2.gz VSWGGGHJFCUNCH-DEOSSOPVSA-N 1 0 494.636 3.887 50 0 JHAARO C[NH+](C)CCn1ccc2cc(NC(=O)[C@H]3CSCN3C(=O)c3c[nH]c4ccccc43)ccc21 ZINC000078720199 521821937 /nfs/dbraw/zinc/82/19/37/521821937.db2.gz CTVIYXCQSAPKNJ-HSZRJFAPSA-N 1 0 461.591 3.838 50 0 JHAARO CC[C@@H](C(=O)NCCC[N@H+](C)C1CCCCC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971078 521837426 /nfs/dbraw/zinc/83/74/26/521837426.db2.gz RRUWRLUTLMLVFA-QHCPKHFHSA-N 1 0 478.641 3.921 50 0 JHAARO COc1cc(-c2noc(CC[N@@H+](Cc3ccccc3)C[C@@H](O)COCC(C)C)n2)cc(OC)c1OC ZINC000036154785 521914046 /nfs/dbraw/zinc/91/40/46/521914046.db2.gz ROQSLYWCJMHOKK-JOCHJYFZSA-N 1 0 499.608 3.841 50 0 JHAARO C[NH+](C)[C@H](CNS(=O)(=O)c1cc(Br)ccc1Br)Cc1ccccc1 ZINC000048287752 522085365 /nfs/dbraw/zinc/08/53/65/522085365.db2.gz LRYCBIZNQVCYCE-HNNXBMFYSA-N 1 0 476.234 3.663 50 0 JHAARO COC(=O)c1cccc(C(=O)NC[C@H]2CCC3(CC[NH+](CCCc4ccccc4)CC3)O2)c1 ZINC000014964850 522197105 /nfs/dbraw/zinc/19/71/05/522197105.db2.gz WLYBJNFHASFPSL-XMMPIXPASA-N 1 0 450.579 3.849 50 0 JHAARO COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)NCCC[NH+]3CCC(C)CC3)c3ccccc3C(=O)N1CC2 ZINC000008661510 523044074 /nfs/dbraw/zinc/04/40/74/523044074.db2.gz HGHJIZMTSUNENV-KAYWLYCHSA-N 1 0 491.632 3.779 50 0 JHAARO COc1ccc(-c2noc(-c3ccc(NCCCN4CCC([NH+]5CCCCC5)CC4)nn3)n2)cc1 ZINC000035378723 523274796 /nfs/dbraw/zinc/27/47/96/523274796.db2.gz BXXTTWWNEGYENV-UHFFFAOYSA-N 1 0 477.613 3.955 50 0 JHAARO COc1ccc(-c2noc(N3CCC(C(=O)NCCC[N@H+](C)Cc4ccccc4)CC3)n2)cc1 ZINC000020488470 523298829 /nfs/dbraw/zinc/29/88/29/523298829.db2.gz SGSVUQDTWRSPNU-UHFFFAOYSA-N 1 0 463.582 3.600 50 0 JHAARO COCCC[N@@H+]1CCc2nc(SCc3nc(-c4ccccc4OC)oc3C)[nH]c(=O)c2C1 ZINC000033287171 523303882 /nfs/dbraw/zinc/30/38/82/523303882.db2.gz XFMMNSNFPXLKIV-UHFFFAOYSA-N 1 0 456.568 3.841 50 0 JHAARO COc1ccc(-c2noc3ncnc(N4CCC(C(=O)NCCC[NH+]5CCCCCC5)CC4)c32)cc1 ZINC000033084938 523304125 /nfs/dbraw/zinc/30/41/25/523304125.db2.gz KTSLZSUAKMUEOC-UHFFFAOYSA-N 1 0 492.624 3.892 50 0 JHAARO COc1ccc(CCC(=O)NC[C@@H]2CCC3(CC[NH+](Cc4ccccc4)CC3)O2)cc1OC ZINC000014884656 523923475 /nfs/dbraw/zinc/92/34/75/523923475.db2.gz NMSRQEJAEYEZRU-QHCPKHFHSA-N 1 0 452.595 3.966 50 0 JHAARO Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2cccnc2)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1 ZINC000020485914 524277813 /nfs/dbraw/zinc/27/78/13/524277813.db2.gz IBQPMVUFGKJTFX-SANMLTNESA-N 1 0 485.632 3.621 50 0 JHAARO Cc1cc(C)cc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCC[NH+]4CCCC4)c3)s2)c1 ZINC000033027493 524455195 /nfs/dbraw/zinc/45/51/95/524455195.db2.gz AUXBLRKLXFDXDI-UHFFFAOYSA-N 1 0 479.606 3.812 50 0 JHAARO COc1ccc(NC(=O)C2CC[NH+](C3CCN(C(=O)c4ccc(OC)cc4)CC3)CC2)cc1 ZINC000034912142 524472014 /nfs/dbraw/zinc/47/20/14/524472014.db2.gz QVJGPHUZUZCETH-UHFFFAOYSA-N 1 0 451.567 3.659 50 0 JHAARO COc1ccc(OC[C@@H](O)C[N@H+](Cc2ccc3c(c2)OCO3)Cc2cccc(OC)c2)cc1 ZINC000036098477 524967101 /nfs/dbraw/zinc/96/71/01/524967101.db2.gz RPFLGFFQCPZQDM-NRFANRHFSA-N 1 0 451.519 3.875 50 0 JHAARO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3C[N@@H+]3CCCC[C@H]3C)c2)C[C@H](C)O1 ZINC000046809681 525053005 /nfs/dbraw/zinc/05/30/05/525053005.db2.gz ODSQAJJGJCYUEA-VSKRKVRLSA-N 1 0 499.677 3.789 50 0 JHAARO COc1ccc(S(=O)(=O)Oc2ccc(CN(CC[NH+](C)C)C(=O)CC(C)(C)C)cc2)cc1 ZINC000037401302 525090887 /nfs/dbraw/zinc/09/08/87/525090887.db2.gz KOCREEWOFCMJRO-UHFFFAOYSA-N 1 0 462.612 3.789 50 0 JHAARO C[C@H](NC(=O)c1ccco1)c1nnc2n1CC[N@@H+](Cc1ccc(OCc3ccccc3)cc1)CC2 ZINC000012280511 525246636 /nfs/dbraw/zinc/24/66/36/525246636.db2.gz NAAGLDJZBSAGCQ-FQEVSTJZSA-N 1 0 471.561 3.999 50 0 JHAARO Cc1[nH]c(C(=O)N2CCC[C@@H](C(=O)N3CC[NH+](C4CCCCC4)CC3)C2)c(C)c1C(=O)OC(C)C ZINC000035482238 525410773 /nfs/dbraw/zinc/41/07/73/525410773.db2.gz ZIQHSLUSTNSHQV-OAQYLSRUSA-N 1 0 486.657 3.526 50 0 JHAARO Cc1ccc(S(=O)(=O)N2CCC(CC(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)CC2)cc1 ZINC000033254581 525523323 /nfs/dbraw/zinc/52/33/23/525523323.db2.gz VKTDLFCVFGVGPE-UHFFFAOYSA-N 1 0 497.705 3.857 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCCCCC3)c2)c(C)c1 ZINC000033121127 525606333 /nfs/dbraw/zinc/60/63/33/525606333.db2.gz SAFPGVAECGBODR-UHFFFAOYSA-N 1 0 470.639 3.530 50 0 JHAARO Cc1cc2c(ccnc2N2CCC[C@@H](C(=O)NCCN3CCC([NH+]4CCCCC4)CC3)C2)s1 ZINC000033174090 525620102 /nfs/dbraw/zinc/62/01/02/525620102.db2.gz JBIWVDJSBBCJES-OAQYLSRUSA-N 1 0 469.699 3.888 50 0 JHAARO Cc1c(C)n(C[C@H](O)CN2CC[NH+](C[C@@H](O)Cn3c(C)c(C)c4ccccc43)CC2)c2ccccc12 ZINC000022454460 525682445 /nfs/dbraw/zinc/68/24/45/525682445.db2.gz KQBYZIKLDOLXQZ-CLJLJLNGSA-N 1 0 488.676 3.869 50 0 JHAARO COc1cccc(CN2C(=O)N(CCC(C)C)C3(CC[NH+](Cc4cn(C)nc4C)CC3)C2=O)c1 ZINC000014740847 525928323 /nfs/dbraw/zinc/92/83/23/525928323.db2.gz CLSTXJSPUAESLA-UHFFFAOYSA-N 1 0 467.614 3.582 50 0 JHAARO Cc1ccc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CC[NH+](C)C)C3=O)CC2)c(C)c1 ZINC000014955753 526087821 /nfs/dbraw/zinc/08/78/21/526087821.db2.gz WKCAKKXVIAAJRV-LJAQVGFWSA-N 1 0 490.648 3.641 50 0 JHAARO COc1cccc(N2C(=O)C[C@@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 ZINC000019720764 526139851 /nfs/dbraw/zinc/13/98/51/526139851.db2.gz UUMOLSFOCTULAF-RUZDIDTESA-N 1 0 455.558 3.734 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O ZINC000008610986 526247410 /nfs/dbraw/zinc/24/74/10/526247410.db2.gz JAXNZKQCFJRUDU-NRFANRHFSA-N 1 0 471.605 3.780 50 0 JHAARO O=C(CCCc1ccccc1)Nc1cccc(N2CCC([NH2+]C[C@H]3CCS(=O)(=O)C3)CC2)c1 ZINC000012248067 526458731 /nfs/dbraw/zinc/45/87/31/526458731.db2.gz IJHKUXNWRNTETH-JOCHJYFZSA-N 1 0 469.651 3.641 50 0 JHAARO O=C(CCCn1c(=O)c2cccn2c2ccc(F)cc21)NCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000033031784 526469764 /nfs/dbraw/zinc/46/97/64/526469764.db2.gz CJHAGFLCUJQAQO-UHFFFAOYSA-N 1 0 495.643 3.630 50 0 JHAARO O=C(CCNC(=O)c1ccc(Br)cc1)NC[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000022755115 526503353 /nfs/dbraw/zinc/50/33/53/526503353.db2.gz DPYREESLGDKXDG-KRWDZBQOSA-N 1 0 450.402 3.584 50 0 JHAARO O=C(CCc1nnc(C(=O)Nc2ccccc2)s1)NCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000033061737 526664491 /nfs/dbraw/zinc/66/44/91/526664491.db2.gz IKFXZZOYFLOZKH-UHFFFAOYSA-N 1 0 477.634 3.794 50 0 JHAARO O=C(CN(Cc1ccc(Br)cc1)C(=O)c1ccc(C(F)(F)F)cc1)N1CC[NH2+]CC1 ZINC000033032815 526699489 /nfs/dbraw/zinc/69/94/89/526699489.db2.gz HFSXJTKNPVJUID-UHFFFAOYSA-N 1 0 484.316 3.542 50 0 JHAARO O=C(CNC(=O)N1CCc2c3ccccc3[nH]c2C1)NCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000012389430 526838028 /nfs/dbraw/zinc/83/80/28/526838028.db2.gz UQPKUWCHHCJCSB-UHFFFAOYSA-N 1 0 473.621 3.654 50 0 biogenic JHAARO Cn1c2ccc([C@H](O)COc3ccc(C[NH2+]C4C5CC6CC(C5)CC4C6)cc3)cc2n(C)c1=O ZINC000016363895 527106949 /nfs/dbraw/zinc/10/69/49/527106949.db2.gz RKRBNBMVSNBXGG-SAUGEONASA-N 1 0 461.606 3.904 50 0 JHAARO O=C(Cc1ccc(N2CCC([NH2+]Cc3nccs3)CC2)cc1)NCCc1cccc(F)c1 ZINC000014989542 527236005 /nfs/dbraw/zinc/23/60/05/527236005.db2.gz VVGNCIOLVAYCKQ-UHFFFAOYSA-N 1 0 452.599 3.942 50 0 JHAARO O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020415739 527423850 /nfs/dbraw/zinc/42/38/50/527423850.db2.gz BFRFRCKGYQVQGW-UHFFFAOYSA-N 1 0 483.616 3.876 50 0 JHAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H]([NH2+]C1CCN(Cc3ccccc3)CC1)C2 ZINC000014751699 527543836 /nfs/dbraw/zinc/54/38/36/527543836.db2.gz QROIQXWFJDKDTQ-SANMLTNESA-N 1 0 483.660 3.730 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)[C@@H]1CCCN(c2nccc3sccc32)C1 ZINC000033174401 527667363 /nfs/dbraw/zinc/66/73/63/527667363.db2.gz CCKRBXWGWZNYSN-OAQYLSRUSA-N 1 0 463.651 3.841 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccccc1F ZINC000004799423 554481438 /nfs/dbraw/zinc/48/14/38/554481438.db2.gz JTQYAVUALUXEBI-JWQCQUIFSA-N 1 0 485.600 3.992 50 0 JHAARO CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC[C@@H]3CCC[N@@H+]3CC)c2c1 ZINC000008814296 554696473 /nfs/dbraw/zinc/69/64/73/554696473.db2.gz RVZSHPIVXNSYSK-FQEVSTJZSA-N 1 0 495.649 3.589 50 0 JHAARO C[N@H+](CCNC(=O)CCCN1C(=O)[C@H](c2ccccc2)Oc2cccnc21)C1CCCCC1 ZINC000009114933 554901721 /nfs/dbraw/zinc/90/17/21/554901721.db2.gz CIRAEKFUNKPLSG-DEOSSOPVSA-N 1 0 450.583 3.709 50 0 JHAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 ZINC000009211278 554981234 /nfs/dbraw/zinc/98/12/34/554981234.db2.gz DRQJOBTXKFBZIS-BGYRXZFFSA-N 1 0 467.662 3.538 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000009220101 554989004 /nfs/dbraw/zinc/98/90/04/554989004.db2.gz ZMXNUFXPFYYHHJ-IBGZPJMESA-N 1 0 487.622 3.643 50 0 JHAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]21 ZINC000009242734 555017370 /nfs/dbraw/zinc/01/73/70/555017370.db2.gz ZHVCBNYGCFKZDY-PBWVOLNLSA-N 1 0 476.385 3.672 50 0 JHAARO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@@H](O)COc2ccc(F)cc2)CC1 ZINC000009434165 555205088 /nfs/dbraw/zinc/20/50/88/555205088.db2.gz DGKQNXXNUMEKCY-OAQYLSRUSA-N 1 0 462.521 3.727 50 0 JHAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000009493780 555276684 /nfs/dbraw/zinc/27/66/84/555276684.db2.gz AFKFVAZASWIFSI-UHFFFAOYSA-N 1 0 459.612 3.677 50 0 JHAARO COc1ccccc1[C@@H](CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21)[NH+]1CCCC1 ZINC000009544859 555337069 /nfs/dbraw/zinc/33/70/69/555337069.db2.gz HBWZPIBWDVEZFC-XMMPIXPASA-N 1 0 468.557 3.961 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3nnc(Cc4ccccc4Cl)o3)C[C@@H]2C)c1 ZINC000009561249 555358812 /nfs/dbraw/zinc/35/88/12/555358812.db2.gz CZQOHAMZRVZCJJ-IBGZPJMESA-N 1 0 468.001 3.953 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc43)cc2)CC1 ZINC000009716996 555450909 /nfs/dbraw/zinc/45/09/09/555450909.db2.gz VWJVIBUWAXEJMO-UHFFFAOYSA-N 1 0 453.546 3.780 50 0 JHAARO COc1ccccc1[C@@H](CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)[NH+]1CCCC1 ZINC000009729004 555463570 /nfs/dbraw/zinc/46/35/70/555463570.db2.gz PTJSEMIHKXDNKD-HSZRJFAPSA-N 1 0 485.650 3.745 50 0 JHAARO Cc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc21 ZINC000010065735 555613772 /nfs/dbraw/zinc/61/37/72/555613772.db2.gz RUMWOOJMSKWSQH-UHFFFAOYSA-N 1 0 472.636 3.598 50 0 JHAARO CC[NH+](CC)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2cc3c(cc2s1)OCO3 ZINC000010066889 555614073 /nfs/dbraw/zinc/61/40/73/555614073.db2.gz JHTYKGQNPDDKBU-HXUWFJFHSA-N 1 0 455.536 3.540 50 0 JHAARO COc1ccc([C@@H](CNC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)[NH+](C)C)cc1 ZINC000010219126 555652246 /nfs/dbraw/zinc/65/22/46/555652246.db2.gz OTGBQRJLRHQXCI-XMMPIXPASA-N 1 0 457.530 3.524 50 0 JHAARO COc1ccc(OC)c(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)c1 ZINC000020152543 555670183 /nfs/dbraw/zinc/67/01/83/555670183.db2.gz RFSLFXTYEZZUIR-BVFVYWQFSA-N 1 0 479.621 3.885 50 0 JHAARO C[NH+]1CCN(CCCNC(=O)CN2C(=O)/C(=C\c3cccc(Cl)c3)Sc3ccccc32)CC1 ZINC000020181065 555687605 /nfs/dbraw/zinc/68/76/05/555687605.db2.gz BREFLIVLZLFJOI-HAVVHWLPSA-N 1 0 485.053 3.574 50 0 JHAARO Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000014108546 555689597 /nfs/dbraw/zinc/68/95/97/555689597.db2.gz YNCNFAAZJBXXJL-UHFFFAOYSA-N 1 0 455.624 3.695 50 0 JHAARO CN(c1ccc(OCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1)S(=O)(=O)c1cccs1 ZINC000014114760 555691746 /nfs/dbraw/zinc/69/17/46/555691746.db2.gz HWUXJSSEDIVENU-UHFFFAOYSA-N 1 0 499.658 3.733 50 0 JHAARO COc1ccc2cc3cc(C(=O)NCCCN4CC[NH+](Cc5ccccc5)CC4)oc3nc2c1 ZINC000020210105 555702839 /nfs/dbraw/zinc/70/28/39/555702839.db2.gz PFWLIKXIKYJHSM-UHFFFAOYSA-N 1 0 458.562 3.927 50 0 JHAARO COc1cccc(-n2nc(C)c(CCC(=O)NCC3([NH+]4CCOCC4)CCCCC3)c2C)c1 ZINC000014141748 555707056 /nfs/dbraw/zinc/70/70/56/555707056.db2.gz ZAVVKMWDAFSSOG-UHFFFAOYSA-N 1 0 454.615 3.582 50 0 JHAARO C[C@H]([NH2+]CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)c1ccc(S(C)(=O)=O)cc1 ZINC000014183667 555725129 /nfs/dbraw/zinc/72/51/29/555725129.db2.gz OGLKKOORJUTMCZ-MBSDFSHPSA-N 1 0 450.560 3.908 50 0 JHAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)Cc2cccc3ccccc32)cc1 ZINC000014202163 555733815 /nfs/dbraw/zinc/73/38/15/555733815.db2.gz DXKKFDGWXBBDJN-UHFFFAOYSA-N 1 0 451.592 3.736 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)Cc2ccc(-n3c(-c4ccccc4)nc4cccnc43)cc2)CC1 ZINC000020559733 555810602 /nfs/dbraw/zinc/81/06/02/555810602.db2.gz FQSNDOCIPMCIAQ-UHFFFAOYSA-N 1 0 482.632 3.774 50 0 JHAARO Cc1c2c(nn1-c1ccccc1)c(N1CCC(C(=O)NCC[N@H+]3CCCC[C@@H]3C)CC1)nnc2C ZINC000020564186 555817048 /nfs/dbraw/zinc/81/70/48/555817048.db2.gz DSIGEFXRPINYSC-IBGZPJMESA-N 1 0 475.641 3.639 50 0 JHAARO CCOC(=O)C1CC[NH+](C2CCN(c3ccc(C(=O)NCc4ccccc4F)cc3)CC2)CC1 ZINC000011785964 555818687 /nfs/dbraw/zinc/81/86/87/555818687.db2.gz YCUXAMNRGFMQNZ-UHFFFAOYSA-N 1 0 467.585 4.000 50 0 JHAARO COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cc(C)cc(C)c1)CC2 ZINC000014534212 555822912 /nfs/dbraw/zinc/82/29/12/555822912.db2.gz WLHSVSCDMVACJW-UHFFFAOYSA-N 1 0 464.610 3.576 50 0 JHAARO CCc1cc(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CC[NH+]3CCCCC3)C2)n(C)n1 ZINC000014536287 555825360 /nfs/dbraw/zinc/82/53/60/555825360.db2.gz ORMGVXKZJUNCBD-UHFFFAOYSA-N 1 0 491.611 3.635 50 0 JHAARO COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1cccc3cccnc31)CC2 ZINC000014536206 555825469 /nfs/dbraw/zinc/82/54/69/555825469.db2.gz BHNHIHWIWFTBMD-UHFFFAOYSA-N 1 0 472.589 3.723 50 0 JHAARO Cc1c(C[NH+]2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3Cc2ccccc2)cnn1C ZINC000014540840 555831001 /nfs/dbraw/zinc/83/10/01/555831001.db2.gz RMQVZTRJRHQZCU-UHFFFAOYSA-N 1 0 486.620 3.555 50 0 JHAARO c1cc(C[NH2+]CCc2ccccc2)n(-c2nnc(N3CCN(Cc4ccccc4)CC3)s2)c1 ZINC000020576310 555831155 /nfs/dbraw/zinc/83/11/55/555831155.db2.gz GKLWMSZYHCBOST-UHFFFAOYSA-N 1 0 458.635 3.983 50 0 JHAARO C[N@@H+]1CCC[C@@H](CNC(=O)c2cc(NCc3cccc(F)c3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000014542210 555833054 /nfs/dbraw/zinc/83/30/54/555833054.db2.gz BLJKKJQTTQWLHK-IBGZPJMESA-N 1 0 490.645 3.586 50 0 JHAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000014543822 555834610 /nfs/dbraw/zinc/83/46/10/555834610.db2.gz ZKEMNPIAXUPPKC-UHFFFAOYSA-N 1 0 481.980 3.855 50 0 JHAARO COC(=O)c1ccc(C[NH+]2CCC([C@@H](Cc3ccccc3)N(C)C(=O)Cn3cccn3)CC2)cc1 ZINC000014998946 555843342 /nfs/dbraw/zinc/84/33/42/555843342.db2.gz HSBCOCRWJHTIFC-AREMUKBSSA-N 1 0 474.605 3.652 50 0 JHAARO CC[C@]1(C2CC[NH+](CCCc3ccccc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O ZINC000011870304 555846397 /nfs/dbraw/zinc/84/63/97/555846397.db2.gz SHDQJZCDVRMUPP-NEKDWFFYSA-N 1 0 477.605 3.872 50 0 JHAARO COc1cc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)ccc1O ZINC000011874503 555847968 /nfs/dbraw/zinc/84/79/68/555847968.db2.gz PTQDKTPHNVAYPX-HSZRJFAPSA-N 1 0 451.611 3.737 50 0 JHAARO COC(=O)CC[C@H]1C[N@H+](Cc2cc(OC)cc(OC)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000011881787 555850310 /nfs/dbraw/zinc/85/03/10/555850310.db2.gz FTRFBTCMQZFSBW-BKMJKUGQSA-N 1 0 499.627 3.809 50 0 JHAARO O=C1N[C@@](c2ccccn2)(C2CC[NH+](Cc3cc4ccccc4o3)CC2)C(=O)N1C[C@H]1CCCO1 ZINC000011908925 555855815 /nfs/dbraw/zinc/85/58/15/555855815.db2.gz UJELKBPKBOOXNV-JIPXPUAJSA-N 1 0 474.561 3.666 50 0 JHAARO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@H]1N2C(=O)CSc1nnc2c3ccccc3n(C)c2n1 ZINC000015080175 555872351 /nfs/dbraw/zinc/87/23/51/555872351.db2.gz DFYVCPBYRSUYRV-GHTZIAJQSA-N 1 0 458.591 3.752 50 0 JHAARO COc1ccccc1/C=C/C[N@H+]1CCc2nnc([C@H](C)NC(=O)c3cc(F)ccc3F)n2CC1 ZINC000011997576 555879356 /nfs/dbraw/zinc/87/93/56/555879356.db2.gz IYSFOFNUKKUJJH-UABRLCRWSA-N 1 0 467.520 3.627 50 0 JHAARO COc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1O ZINC000012036616 555889744 /nfs/dbraw/zinc/88/97/44/555889744.db2.gz BFRWMXGHAYQCLC-AAHGLTIQSA-N 1 0 475.633 3.861 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CCC2CCCC2)c1 ZINC000015356746 555900587 /nfs/dbraw/zinc/90/05/87/555900587.db2.gz FVUNCTLJZYUAHV-UHFFFAOYSA-N 1 0 464.676 3.768 50 0 JHAARO Cc1cnc(-n2ncc(C(=O)N3CCC([NH+]4CCC(O)CC4)CC3)c2C2CC2)nc1-c1cccs1 ZINC000012150460 555922454 /nfs/dbraw/zinc/92/24/54/555922454.db2.gz KVFSDKPXHLUWCE-UHFFFAOYSA-N 1 0 492.649 3.638 50 0 JHAARO COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CC[NH+](Cc1c(C)nn(C)c1Cl)CC2 ZINC000012156300 555928324 /nfs/dbraw/zinc/92/83/24/555928324.db2.gz HXHOSZXIJUPRQP-PKTZIBPZSA-N 1 0 489.060 3.774 50 0 JHAARO O=C(NCc1cccnc1)c1ccc(N2CCC([NH2+]CC[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000012242855 555945806 /nfs/dbraw/zinc/94/58/06/555945806.db2.gz OPAFYLFNIVEFLJ-VWLOTQADSA-N 1 0 472.589 3.800 50 0 JHAARO CC[C@H](C)[N@H+](CCNS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)Cc1cccs1 ZINC000015731057 555973531 /nfs/dbraw/zinc/97/35/31/555973531.db2.gz YYNHZKMBOYVZMM-HNNXBMFYSA-N 1 0 453.655 3.761 50 0 JHAARO Cc1cc(C)n(Cc2c(C)onc2C(=O)NCC[N@H+](CCc2ccccc2)Cc2ccco2)n1 ZINC000015736254 555982957 /nfs/dbraw/zinc/98/29/57/555982957.db2.gz ADTCJWXTOJRJNU-UHFFFAOYSA-N 1 0 461.566 3.912 50 0 JHAARO CCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)COc3ccc(Cl)c(C)c3)ccc21 ZINC000022936149 555988675 /nfs/dbraw/zinc/98/86/75/555988675.db2.gz XQJPXCAXYYDOMM-UHFFFAOYSA-N 1 0 455.990 3.783 50 0 JHAARO CC[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(C)c2)S3)CC1 ZINC000022938932 555992319 /nfs/dbraw/zinc/99/23/19/555992319.db2.gz JSXANYJOQKBRSZ-JJIBRWJFSA-N 1 0 464.635 3.838 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)[NH+](C)C)cc1 ZINC000012526395 555994678 /nfs/dbraw/zinc/99/46/78/555994678.db2.gz GWCMQHSUMBHFOV-DEOSSOPVSA-N 1 0 485.581 3.976 50 0 JHAARO COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccs3)[NH+](C)C)c2)cc1 ZINC000012526314 555994786 /nfs/dbraw/zinc/99/47/86/555994786.db2.gz VIGBMHHZXKLXBQ-FQEVSTJZSA-N 1 0 459.593 3.590 50 0 JHAARO COc1ccc([C@@H]2CCCCC[N@@H+]2CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 ZINC000023055239 556003311 /nfs/dbraw/zinc/00/33/11/556003311.db2.gz QQQYENIRZKYDTA-QFIPXVFZSA-N 1 0 459.612 3.810 50 0 JHAARO O=C(CN1C(=O)CCc2cc(Br)ccc21)NCC1CC[NH+](Cc2ccccc2F)CC1 ZINC000015785425 556004561 /nfs/dbraw/zinc/00/45/61/556004561.db2.gz WXXPBQYOAAEXPN-UHFFFAOYSA-N 1 0 488.401 3.896 50 0 JHAARO Cn1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000015787017 556006456 /nfs/dbraw/zinc/00/64/56/556006456.db2.gz RPCZUJXMANKMAR-UHFFFAOYSA-N 1 0 494.661 3.747 50 0 JHAARO COc1c(Br)cc(Br)cc1[C@H]1NC(=[NH2+])Nc2nc3ccccc3n21 ZINC000012535709 556008265 /nfs/dbraw/zinc/00/82/65/556008265.db2.gz ICVJAHNQDKCNRW-AWEZNQCLSA-N 1 0 451.122 3.666 50 0 JHAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(c2ccc(-c3ccc(Br)s3)nn2)CC1 ZINC000015864569 556040271 /nfs/dbraw/zinc/04/02/71/556040271.db2.gz WYFOMVBIDRYCGG-INIZCTEOSA-N 1 0 478.460 3.785 50 0 JHAARO COC(=O)Cn1c2cc(Cl)ccc2cc(C[NH+]2CCN(c3ccc(C)cc3C)CC2)c1=O ZINC000023339112 556047563 /nfs/dbraw/zinc/04/75/63/556047563.db2.gz RRUVXDWWLXDLIR-UHFFFAOYSA-N 1 0 453.970 3.767 50 0 JHAARO CCC[NH+]1CCN([C@@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)CC1 ZINC000023362489 556049305 /nfs/dbraw/zinc/04/93/05/556049305.db2.gz FZKXHQLWSLIQBS-HXUWFJFHSA-N 1 0 454.615 3.725 50 0 JHAARO COc1ccc(CC(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1 ZINC000015882012 556054557 /nfs/dbraw/zinc/05/45/57/556054557.db2.gz AONLHLAXSUWYEZ-VWLOTQADSA-N 1 0 473.573 3.646 50 0 JHAARO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCC2([NH+]3CCCCC3)CCCCC2)C1=O ZINC000012569229 556071371 /nfs/dbraw/zinc/07/13/71/556071371.db2.gz MRJQWPUZKSJPAL-HHHXNRCGSA-N 1 0 476.621 3.912 50 0 JHAARO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)cc2)cc1 ZINC000015940993 556075986 /nfs/dbraw/zinc/07/59/86/556075986.db2.gz MKMWZABSVQKJDI-XMMPIXPASA-N 1 0 467.591 3.919 50 0 JHAARO Cc1ccc2c(c1)[C@@]1([NH2+][C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015967691 556093829 /nfs/dbraw/zinc/09/38/29/556093829.db2.gz OPXHLGNYZGUKKP-JLMYGFKKSA-N 1 0 476.536 3.644 50 0 biogenic JHAARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@@H](Cc1ccccc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015969770 556095695 /nfs/dbraw/zinc/09/56/95/556095695.db2.gz NFNFNIQFJVKXLA-NLJXWPIHSA-N 1 0 485.971 3.546 50 0 biogenic JHAARO C[NH+](C)Cc1ccc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc32)cc1 ZINC000023899112 556099318 /nfs/dbraw/zinc/09/93/18/556099318.db2.gz RPDNCHBWURQRBF-UHFFFAOYSA-N 1 0 494.548 3.782 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015990032 556102370 /nfs/dbraw/zinc/10/23/70/556102370.db2.gz OOGVVLACMFNPTO-VKDGWMQASA-N 1 0 470.356 3.839 50 0 JHAARO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015990377 556102604 /nfs/dbraw/zinc/10/26/04/556102604.db2.gz FHIXKGYRGKAFAC-CMCWBKRRSA-N 1 0 469.463 3.551 50 0 JHAARO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016010348 556110140 /nfs/dbraw/zinc/11/01/40/556110140.db2.gz HDFCKWMEPBPNLL-UAKAABGRSA-N 1 0 469.463 3.699 50 0 JHAARO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1ccccc1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 ZINC000016012100 556110960 /nfs/dbraw/zinc/11/09/60/556110960.db2.gz OVVDUZGLCBHRFU-MSZDEVHKSA-N 1 0 491.469 3.873 50 0 JHAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000016020257 556113043 /nfs/dbraw/zinc/11/30/43/556113043.db2.gz JBONLAHGEHZHAV-DFIMXKNXSA-N 1 0 486.547 3.603 50 0 JHAARO COc1cccc([C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)[NH+](C)C)c1 ZINC000012819711 556115571 /nfs/dbraw/zinc/11/55/71/556115571.db2.gz DPVQTPHGUIRCED-VGOFRKELSA-N 1 0 494.057 3.802 50 0 JHAARO O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCC1)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 ZINC000024836128 556159014 /nfs/dbraw/zinc/15/90/14/556159014.db2.gz BKEUUCQPUHKTQV-BHDDXSALSA-N 1 0 476.017 3.575 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc2C)CC1 ZINC000024975523 556166861 /nfs/dbraw/zinc/16/68/61/556166861.db2.gz KDAVSMWORYKWGR-QHCPKHFHSA-N 1 0 491.057 3.582 50 0 JHAARO CCOc1ccc(NC(=O)C[N@H+](C)CC2CCCCC2)cc1S(=O)(=O)N1CCCCC1 ZINC000025047193 556173894 /nfs/dbraw/zinc/17/38/94/556173894.db2.gz XOJZSVGRSQUYRR-UHFFFAOYSA-N 1 0 451.633 3.711 50 0 JHAARO C[C@H]([NH2+]CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000012987492 556181864 /nfs/dbraw/zinc/18/18/64/556181864.db2.gz FOIOPALOOCWYCA-FQEVSTJZSA-N 1 0 479.602 3.664 50 0 JHAARO COc1cccc([C@H](CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)[NH+](C)C)c1 ZINC000013001984 556194959 /nfs/dbraw/zinc/19/49/59/556194959.db2.gz WZJCWACHOKDNFU-NRFANRHFSA-N 1 0 480.565 3.692 50 0 JHAARO COc1ccc([C@H](CNC(=O)CSc2nnc(-c3ccoc3C)n2C)[NH+]2CCCCC2)cc1 ZINC000025898854 556238413 /nfs/dbraw/zinc/23/84/13/556238413.db2.gz HNAVFVFMYVWHJR-NRFANRHFSA-N 1 0 469.611 3.828 50 0 JHAARO CCOC(=O)C1CC[NH+]([C@@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 ZINC000017296956 556252141 /nfs/dbraw/zinc/25/21/41/556252141.db2.gz AQILKWOMKAZIKM-SANMLTNESA-N 1 0 491.588 3.679 50 0 JHAARO COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)[NH+](C)C)c1 ZINC000018016953 556276703 /nfs/dbraw/zinc/27/67/03/556276703.db2.gz GLTJMOYIVIIOGM-SANMLTNESA-N 1 0 495.645 3.668 50 0 JHAARO CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NCC[NH+](C(C)C)C(C)C ZINC000027456667 556278677 /nfs/dbraw/zinc/27/86/77/556278677.db2.gz ZINRWWAOZFVOAN-SFHVURJKSA-N 1 0 458.466 3.536 50 0 JHAARO CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1cccs1)[NH+]1CCC(C)CC1 ZINC000027573753 556299548 /nfs/dbraw/zinc/29/95/48/556299548.db2.gz OOGVXOZMGZSFLJ-PKTZIBPZSA-N 1 0 452.624 3.866 50 0 JHAARO O=C(NCCCN1CC[NH+](CCCNC(=O)c2cccc(Cl)c2)CC1)c1cccc(Cl)c1 ZINC000019690770 556360250 /nfs/dbraw/zinc/36/02/50/556360250.db2.gz UIWOTFICCQUQQZ-UHFFFAOYSA-N 1 0 477.436 3.551 50 0 JHAARO COc1ccc([C@@]2(CC(=O)N3CC[NH+](C4CCCCC4)CC3)CC(=O)N(CCC(C)C)C2=O)cc1 ZINC000019745183 556365858 /nfs/dbraw/zinc/36/58/58/556365858.db2.gz UREXXIYVSRCHNK-MUUNZHRXSA-N 1 0 483.653 3.605 50 0 JHAARO Cc1ccc(-n2ncc(C(=O)NCCN3CCc4ccccc4C3)c2C2CC[NH2+]CC2)cc1C ZINC000008595040 562943663 /nfs/dbraw/zinc/94/36/63/562943663.db2.gz BKQFDRQBVCJCCL-UHFFFAOYSA-N 1 0 457.622 3.744 50 0 JHAARO CCOC(=O)N1CCN(C(=O)C2CC[NH+](Cc3cccc(OCc4ccccc4)c3)CC2)CC1 ZINC000008683681 562951819 /nfs/dbraw/zinc/95/18/19/562951819.db2.gz BMNGYCBSDFTGCP-UHFFFAOYSA-N 1 0 465.594 3.778 50 0 JHAARO CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1 ZINC000038258289 563133692 /nfs/dbraw/zinc/13/36/92/563133692.db2.gz MTMDXAIUENDNDL-RJSMDTJLSA-N 1 0 469.548 3.574 50 0 in-vitro JHAARO CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2ccc(F)cc23)cc1 ZINC000057140410 569594618 /nfs/dbraw/zinc/59/46/18/569594618.db2.gz FNRQUHPCLFVOKG-NNPDTBDGSA-N 1 0 453.514 3.813 50 0 JHAARO Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)C[NH2+][C@@H](c2cccs2)c2ccccc2)CC1 ZINC000008734759 569601741 /nfs/dbraw/zinc/60/17/41/569601741.db2.gz UTFUBLNFKWORCV-HHHXNRCGSA-N 1 0 476.646 3.827 50 0 JHAARO O=C(CCn1nc(-c2cccs2)oc1=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000062288034 569610596 /nfs/dbraw/zinc/61/05/96/569610596.db2.gz AGCFZXGNELJNTI-UHFFFAOYSA-N 1 0 489.601 3.916 50 0 JHAARO C[C@H]1CCC[N@H+](CCCNC(=O)CSc2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1 ZINC000033011557 569617101 /nfs/dbraw/zinc/61/71/01/569617101.db2.gz SIYSWFQFAPUCBF-AWEZNQCLSA-N 1 0 468.048 3.774 50 0 JHAARO Cc1ccccc1NC(=O)c1nnc(SCC(=O)N2CC[NH+](C3CCCCC3)CC2)s1 ZINC000033012018 569617274 /nfs/dbraw/zinc/61/72/74/569617274.db2.gz GXOUELAUDCFHPR-UHFFFAOYSA-N 1 0 459.641 3.668 50 0 JHAARO CCC[NH+]1CCN(CCCNC(=O)c2c(C)onc2-c2ccc(Br)s2)CC1 ZINC000064820230 569636047 /nfs/dbraw/zinc/63/60/47/569636047.db2.gz OUFDWYOISYDARP-UHFFFAOYSA-N 1 0 455.422 3.622 50 0 JHAARO CCCN(CCC)C(=O)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025258 569650596 /nfs/dbraw/zinc/65/05/96/569650596.db2.gz SQSQSGMWCBARNC-UHFFFAOYSA-N 1 0 487.670 3.678 50 0 JHAARO Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2ccccc2)c(C2CCN(C(=O)C(C)C)CC2)n1 ZINC000034723962 569652660 /nfs/dbraw/zinc/65/26/60/569652660.db2.gz GFMBVTMZPVTIAF-UHFFFAOYSA-N 1 0 450.627 3.956 50 0 JHAARO C[C@H](C(=O)NCCC[NH+]1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062282 569655790 /nfs/dbraw/zinc/65/57/90/569655790.db2.gz PSGPJNQBCRPIGO-KRWDZBQOSA-N 1 0 476.108 3.821 50 0 JHAARO C[C@@H](C(=O)NCC[N@H+](C)Cc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062298 569655794 /nfs/dbraw/zinc/65/57/94/569655794.db2.gz PVNBZOMCZFGKPU-QGZVFWFLSA-N 1 0 484.087 3.687 50 0 JHAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000034798121 569660957 /nfs/dbraw/zinc/66/09/57/569660957.db2.gz AGMKCKYFGNRINN-NQIIRXRSSA-N 1 0 480.030 3.677 50 0 JHAARO Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)NCc2ccccc2C[NH+](C)C)c1 ZINC000034889411 569669227 /nfs/dbraw/zinc/66/92/27/569669227.db2.gz PWHUSGFBQMKHOR-UHFFFAOYSA-N 1 0 455.555 3.927 50 0 JHAARO CN1c2ccc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2C(=C2CCCC2)C1=O ZINC000035375867 569684708 /nfs/dbraw/zinc/68/47/08/569684708.db2.gz PTSYXXQCXREQAE-UHFFFAOYSA-N 1 0 465.619 3.934 50 0 JHAARO CC[C@@H](C[N@H+](C)Cc1ccccc1)NC(=O)CCCn1c2ccccc2c2cnn(C)c(=O)c21 ZINC000035397032 569687797 /nfs/dbraw/zinc/68/77/97/569687797.db2.gz RVXIOINWRYLWNL-NRFANRHFSA-N 1 0 459.594 3.695 50 0 JHAARO Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3ccc(C[N@@H+]4CCC[C@H](C(N)=O)C4)cc3)CCCC2)c1 ZINC000068832115 569692414 /nfs/dbraw/zinc/69/24/14/569692414.db2.gz ODWMHEUFTIWJHD-QFIPXVFZSA-N 1 0 497.661 3.726 50 0 JHAARO Cc1cc(C)cc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2ccc(Br)cc2)c1 ZINC000035422102 569692634 /nfs/dbraw/zinc/69/26/34/569692634.db2.gz MDLQCCVKUYKFSE-UHFFFAOYSA-N 1 0 458.400 3.530 50 0 JHAARO COCCn1c(C(=O)NC2CC[NH+](Cc3ccc(OC)c(OC)c3)CC2)cc2ccccc21 ZINC000095475795 569724182 /nfs/dbraw/zinc/72/41/82/569724182.db2.gz ZPDZGELHHNRQPA-UHFFFAOYSA-N 1 0 451.567 3.699 50 0 JHAARO CC[NH+]1CCN(c2c(CN(CCOC)Cc3cccc(O)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000095546858 569727336 /nfs/dbraw/zinc/72/73/36/569727336.db2.gz MZMNVSUWHSQDEC-UHFFFAOYSA-N 1 0 481.616 3.816 50 0 JHAARO COc1cccc(OC)c1OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000095863091 569729281 /nfs/dbraw/zinc/72/92/81/569729281.db2.gz SEQJYVOAXLVBDF-XMMPIXPASA-N 1 0 462.590 3.851 50 0 JHAARO COC(=O)c1ccc(N2C(=O)C[C@@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000100062798 569752223 /nfs/dbraw/zinc/75/22/23/569752223.db2.gz RHPFEPMZBXYIJV-RUZDIDTESA-N 1 0 483.568 3.512 50 0 JHAARO Cc1cccc(-c2noc(N3CCOCC3)c2CN(CC[NH+](C)C)C(=O)c2ccc(F)cc2)c1 ZINC000036314321 569761984 /nfs/dbraw/zinc/76/19/84/569761984.db2.gz AHEWKBPVOAQFMP-UHFFFAOYSA-N 1 0 466.557 3.830 50 0 JHAARO COc1cc2c(cc1OC)-c1c(c(C(=O)NCCC[NH+](C)C)nn1-c1cccc(Cl)c1)C2 ZINC000036353507 569771430 /nfs/dbraw/zinc/77/14/30/569771430.db2.gz SKDKPXFEGUMTKD-UHFFFAOYSA-N 1 0 454.958 3.796 50 0 JHAARO CC(C)[NH+]1CCN(c2nc3nn(-c4ccc(Cl)cc4)c(N)c3c(-c3ccc4c(c3)OCO4)n2)CC1 ZINC000037376004 569784337 /nfs/dbraw/zinc/78/43/37/569784337.db2.gz UHIUSTIJUOCJLS-UHFFFAOYSA-N 1 0 491.983 3.977 50 0 JHAARO CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)N2C(CC(=O)NCC[NH+]3CCCC3)=CSC2=N1 ZINC000102746768 569820161 /nfs/dbraw/zinc/82/01/61/569820161.db2.gz DGGCUIDWAOANQS-NRFANRHFSA-N 1 0 474.652 3.877 50 0 JHAARO CCC1=C(C(=O)OC)[C@@H](c2ccccc2F)N2C(CC(=O)NCC[NH+]3CCCC3)=CSC2=N1 ZINC000102937025 569829329 /nfs/dbraw/zinc/82/93/29/569829329.db2.gz CGKMAMCVRRQWTB-JOCHJYFZSA-N 1 0 472.586 3.566 50 0 JHAARO CN(Cc1ccccc1OC(F)(F)F)CN1C(=O)N[C@@]2(CCC[N@H+](Cc3ccccc3)C2)C1=O ZINC000048313306 569845699 /nfs/dbraw/zinc/84/56/99/569845699.db2.gz JPQNSKYXVCVIKD-HSZRJFAPSA-N 1 0 476.499 3.561 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@H](O)COCC ZINC000105002722 569849188 /nfs/dbraw/zinc/84/91/88/569849188.db2.gz DXUYJOQAAKCDIC-RBBKRZOGSA-N 1 0 460.640 3.671 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@H](O)COCC(C)C ZINC000105004397 569849658 /nfs/dbraw/zinc/84/96/58/569849658.db2.gz ARFKNZJTKKSPEL-JTHBVZDNSA-N 1 0 474.667 3.917 50 0 JHAARO O=C1Nc2ccccc2[C@@]12[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000049713921 569850101 /nfs/dbraw/zinc/85/01/01/569850101.db2.gz JBBVYRMDYSDCJB-KANGHSEISA-N 1 0 475.854 3.790 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@@H](O)COC ZINC000169677953 569869048 /nfs/dbraw/zinc/86/90/48/569869048.db2.gz NURVWNZHPAZHMX-IFMALSPDSA-N 1 0 460.640 3.589 50 0 JHAARO O=C1[C@H]2[C@H](c3cccnc3)[NH2+][C@@H](Cc3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000226933405 570039484 /nfs/dbraw/zinc/03/94/84/570039484.db2.gz JGAFSLQGKQERLF-CBPXPLCBSA-N 1 0 462.347 3.906 50 0 JHAARO COC(=O)c1ccc(OC[C@H](O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1 ZINC000239352325 570051231 /nfs/dbraw/zinc/05/12/31/570051231.db2.gz ABROOOZQBGVEKG-AJTFRIOCSA-N 1 0 477.557 3.878 50 0 JHAARO Cc1ncnc(C)c1C(=O)N1CCC([NH+]2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 ZINC000244975175 570054376 /nfs/dbraw/zinc/05/43/76/570054376.db2.gz IEZXOQDZCMUGGE-UHFFFAOYSA-N 1 0 463.504 3.655 50 0 JHAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)Nc2ccccc2)CC1 ZINC000245329667 570066626 /nfs/dbraw/zinc/06/66/26/570066626.db2.gz VHQBMUYRVVWCNV-RDGATRHJSA-N 1 0 469.674 3.776 50 0 JHAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+][C@H](C)c4nc5ccccc5[nH]4)CC3)cc2)CC1 ZINC000299796853 570177400 /nfs/dbraw/zinc/17/74/00/570177400.db2.gz OMLKTKSIYXSOIQ-HXUWFJFHSA-N 1 0 460.626 3.660 50 0 JHAARO C[C@@H]1CCC[N@H+](CCCNC(=O)CN2C(=O)/C(=C\c3cccc(F)c3)Oc3ccccc32)C1 ZINC000003057122 194221433 /nfs/dbraw/zinc/22/14/33/194221433.db2.gz JYHWUXJCKNJIFU-GXDFBKAQSA-N 1 0 451.542 3.830 50 0 JHAARO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)C[NH2+][C@@H](CC)CO)cc21 ZINC000003628258 194343611 /nfs/dbraw/zinc/34/36/11/194343611.db2.gz DOOJBSLMZNNPHE-FPOVZHCZSA-N 1 0 454.567 3.524 50 0 JHAARO CC[NH+](CC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1ccc(F)cc1 ZINC000003657279 194353763 /nfs/dbraw/zinc/35/37/63/194353763.db2.gz JADLFWJKFHHLIL-BJKOFHAPSA-N 1 0 455.574 3.601 50 0 JHAARO Cn1cc(C2=C(c3cn(CCCSC(N)=[NH2+])c4ccccc34)C(=O)NC2=O)c2ccccc21 ZINC000003797930 194361629 /nfs/dbraw/zinc/36/16/29/194361629.db2.gz DSXXEELGXBCYNQ-UHFFFAOYSA-N 1 0 457.559 3.717 50 0 aggregator,in-vivo JHAARO CCCC[N@H+](CC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000004100629 194377582 /nfs/dbraw/zinc/37/75/82/194377582.db2.gz VWDIUYYTYKKCMI-CLJLJLNGSA-N 1 0 479.621 3.779 50 0 JHAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 ZINC000012680425 195084162 /nfs/dbraw/zinc/08/41/62/195084162.db2.gz CRYQQKCEHOBHQR-OAQYLSRUSA-N 1 0 457.527 3.786 50 0 JHAARO CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000012766949 195114559 /nfs/dbraw/zinc/11/45/59/195114559.db2.gz RTGDAHDELPRASC-FQEVSTJZSA-N 1 0 464.397 3.533 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)[NH+]2CCCCC2)cc1 ZINC000012788203 195129706 /nfs/dbraw/zinc/12/97/06/195129706.db2.gz YMZZIUJESOMCJB-QFIPXVFZSA-N 1 0 480.030 3.556 50 0 JHAARO Cc1cc(=O)c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)nn1-c1cccc(C(F)(F)F)c1 ZINC000012797953 195137427 /nfs/dbraw/zinc/13/74/27/195137427.db2.gz OHVZIHAFEKCORT-UHFFFAOYSA-N 1 0 470.495 3.954 50 0 JHAARO C[NH+](C)[C@H](CNC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)c1cccc(F)c1 ZINC000012825504 195150866 /nfs/dbraw/zinc/15/08/66/195150866.db2.gz ASSYDHDNWKLUTO-HXUWFJFHSA-N 1 0 468.529 3.822 50 0 JHAARO CCC(CC)[C@@H](CNC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)[NH+]1CCOCC1 ZINC000012878024 195167114 /nfs/dbraw/zinc/16/71/14/195167114.db2.gz PKLAKTIOIDIOTF-MJGOQNOKSA-N 1 0 473.561 3.762 50 0 JHAARO O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000020611122 195184918 /nfs/dbraw/zinc/18/49/18/195184918.db2.gz QFXWXDZTHUYYEM-NLJXWPIHSA-N 1 0 496.954 3.989 50 0 biogenic JHAARO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2ccc(-c4ccccc4C)cc2)CC3)o1 ZINC000020996131 195264553 /nfs/dbraw/zinc/26/45/53/195264553.db2.gz QGGIETQWXBIGIE-UHFFFAOYSA-N 1 0 485.588 3.981 50 0 JHAARO COc1cccc(N2CCN(C(=O)c3cnn(-c4ccc(C)cc4)c3C3CC[NH2+]CC3)CC2)c1 ZINC000021018107 195267030 /nfs/dbraw/zinc/26/70/30/195267030.db2.gz BGJLQDMUHSVSBL-UHFFFAOYSA-N 1 0 459.594 3.619 50 0 JHAARO Cc1ccc(C(=O)NCCCN2CCC([NH+]3CCCCC3)CC2)cc1NC(=O)C1=CSCCO1 ZINC000021019828 195267319 /nfs/dbraw/zinc/26/73/19/195267319.db2.gz RRZVTDZDTYTPDJ-UHFFFAOYSA-N 1 0 486.682 3.609 50 0 JHAARO CCn1c2c(nc(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c1=O)c(C)nn2-c1ccccc1 ZINC000021040778 195271029 /nfs/dbraw/zinc/27/10/29/195271029.db2.gz GTRSQFKCRTWQHK-UHFFFAOYSA-N 1 0 498.631 3.624 50 0 JHAARO CCOc1ccccc1OCCCC(=O)N1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058159298 195368492 /nfs/dbraw/zinc/36/84/92/195368492.db2.gz VYFBTKKCFWNHCW-HSZRJFAPSA-N 1 0 466.626 3.700 50 0 JHAARO Cc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)[NH+]2CCCC2)o1 ZINC000058218934 195374148 /nfs/dbraw/zinc/37/41/48/195374148.db2.gz GWMUQFPDEBDRGS-HSZRJFAPSA-N 1 0 473.639 3.559 50 0 JHAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000096402882 130079252 /nfs/dbraw/zinc/07/92/52/130079252.db2.gz YLUQWJAHLLAJBJ-SQVYLTPJSA-N 1 0 451.526 3.888 50 0 JHAARO Cc1ccccc1CNC1=[NH+]CCNC12CCN(S(=O)(=O)c1ccc(CC(C)C)cc1)CC2 ZINC000065074859 518190964 /nfs/dbraw/zinc/19/09/64/518190964.db2.gz ZVUFILDSCGVFHG-UHFFFAOYSA-N 1 0 468.667 3.508 50 0 biogenic JHAARO CC(=O)c1ccc(C(=O)N2CCC3(C[C@@H]3C(=O)N3CC[NH+](C4CCCCC4)CC3)CC2)s1 ZINC000014996458 518307112 /nfs/dbraw/zinc/30/71/12/518307112.db2.gz AJPQGBPYNBQGOP-HXUWFJFHSA-N 1 0 457.640 3.670 50 0 JHAARO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000033028437 519687379 /nfs/dbraw/zinc/68/73/79/519687379.db2.gz SWTHDSNCRDUPTK-BJKOFHAPSA-N 1 0 452.986 3.822 50 0 JHAARO CC(C)OC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)CC1CC1 ZINC000036309651 519771655 /nfs/dbraw/zinc/77/16/55/519771655.db2.gz XPQDTYLTAXJNPG-URXFXBBRSA-N 1 0 490.641 3.890 50 0 JHAARO CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC[C@@H](C)C3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033389 519838800 /nfs/dbraw/zinc/83/88/00/519838800.db2.gz OTHQNAXQBUMTPW-HXUWFJFHSA-N 1 0 484.666 3.893 50 0 JHAARO CC[NH+](CC)CCN(C)C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O ZINC000014986813 520638668 /nfs/dbraw/zinc/63/86/68/520638668.db2.gz SVHPMOMDGLNTLY-UHFFFAOYSA-N 1 0 495.668 3.548 50 0 JHAARO CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCCC[NH+]3CCCC3)c3ccccc3C(=O)N1CC2 ZINC000008661618 520799812 /nfs/dbraw/zinc/79/98/12/520799812.db2.gz LLDZXWVRJIELMX-KAYWLYCHSA-N 1 0 491.632 3.923 50 0 JHAARO CC1=C2C[C@@H]3[C@H](C[NH+]4CCN(Cc5ccc6c(c5)OCO6)CC4)C(=O)O[C@@H]3C[C@@]2(C)CCC1 ZINC000020410636 520850650 /nfs/dbraw/zinc/85/06/50/520850650.db2.gz IACWTIIFAZUYBT-QTPICFERSA-N 1 0 452.595 3.991 50 0 biogenic JHAARO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)C1 ZINC000014882229 520872990 /nfs/dbraw/zinc/87/29/90/520872990.db2.gz PRFVGELRDCFHPI-IBGZPJMESA-N 1 0 460.582 3.772 50 0 JHAARO CCN(CC)c1onc(-c2ccccc2)c1C[N@H+](CCC(C)C)C[C@@H](O)CN1CCOCC1 ZINC000036248940 520936103 /nfs/dbraw/zinc/93/61/03/520936103.db2.gz BBCUTOFAZDPPSI-QHCPKHFHSA-N 1 0 458.647 3.729 50 0 JHAARO CC1CC[NH+](CCCNC(=O)c2cccc(CN3c4ccccc4C(=O)N4CCC[C@H]4C3=O)c2)CC1 ZINC000035458795 521008939 /nfs/dbraw/zinc/00/89/39/521008939.db2.gz BKLROGOHTCMFKW-SANMLTNESA-N 1 0 488.632 3.690 50 0 JHAARO CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036310158 521181689 /nfs/dbraw/zinc/18/16/89/521181689.db2.gz FZCWRTHGQAJSSU-REWPJTCUSA-N 1 0 478.630 3.892 50 0 JHAARO CCC(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3ccc(F)c(OC)c3)CC2)[C@H]1OCCOC ZINC000012199039 521184056 /nfs/dbraw/zinc/18/40/56/521184056.db2.gz HBVTYAFQYDLEQZ-FTJBHMTQSA-N 1 0 470.585 3.981 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C[C@@H](O)COC(C)C ZINC000036309300 521536857 /nfs/dbraw/zinc/53/68/57/521536857.db2.gz OEXLLJMPYCQSRZ-YKSBVNFPSA-N 1 0 490.666 3.759 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C[C@H](O)COC ZINC000036309287 521537837 /nfs/dbraw/zinc/53/78/37/521537837.db2.gz USIMAWVJMDFGEJ-RXVVDRJESA-N 1 0 467.031 3.626 50 0 JHAARO CCOC(=O)c1cnn(-c2ccc(NC(=O)NC3CC[NH+](C4CC4)CC3)cc2)c1C(F)(F)F ZINC000069978603 521579332 /nfs/dbraw/zinc/57/93/32/521579332.db2.gz RJCREHJPFOIIFS-UHFFFAOYSA-N 1 0 465.476 3.816 50 0 JHAARO CC[NH+]1CCN(CCc2nc3cc(NC(=O)c4cccc(Br)c4)ccc3n2C)CC1 ZINC000020503895 521684331 /nfs/dbraw/zinc/68/43/31/521684331.db2.gz GEQRVRTVRMRGPP-UHFFFAOYSA-N 1 0 470.415 3.768 50 0 JHAARO C[NH+](C)CCN(Cc1ccccc1F)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000048342409 521750189 /nfs/dbraw/zinc/75/01/89/521750189.db2.gz JCBGCSRUGPSCPE-UHFFFAOYSA-N 1 0 455.555 3.831 50 0 JHAARO CCc1cccc2sc(N(CCCN3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)nc21 ZINC000022997376 521801399 /nfs/dbraw/zinc/80/13/99/521801399.db2.gz WARHFCZXEHERSZ-OAQYLSRUSA-N 1 0 467.591 3.754 50 0 JHAARO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CC[N@@H+](CC[C@@H](C)c1ccc(C)o1)CC2 ZINC000014879428 522016079 /nfs/dbraw/zinc/01/60/79/522016079.db2.gz DSIPZCFDIZBJOL-QGZVFWFLSA-N 1 0 484.622 3.539 50 0 JHAARO CC[C@@H](C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C(C)C)cc2)c1 ZINC000033264022 522215982 /nfs/dbraw/zinc/21/59/82/522215982.db2.gz RQRVPEJKNFJEJB-GOSISDBHSA-N 1 0 458.628 3.549 50 0 JHAARO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)[N@@H+](C3CCCCCC3)C2)nn1 ZINC000014960254 522328559 /nfs/dbraw/zinc/32/85/59/522328559.db2.gz RRALIOPLJVOTSK-CTNGQTDRSA-N 1 0 493.530 3.738 50 0 JHAARO COc1cc(OC)c(C[NH+]2CCC3(CC[C@H](CNC(=O)c4cccc(F)c4)O3)CC2)c(OC)c1 ZINC000014883013 522793518 /nfs/dbraw/zinc/79/35/18/522793518.db2.gz OJTMBCSBGVXUJX-HXUWFJFHSA-N 1 0 472.557 3.795 50 0 JHAARO COCc1c(C(=O)N[C@H]2CCC[N@H+](Cc3ccccc3)C2)cnn1-c1nccc(-c2cccs2)n1 ZINC000014984981 522899155 /nfs/dbraw/zinc/89/91/55/522899155.db2.gz BODLLJIMHFFOQW-FQEVSTJZSA-N 1 0 488.617 3.932 50 0 JHAARO Cn1cc(CC[N@H+](C)[C@@H]2CCc3c(sc4ncn(CCc5cccc(F)c5)c(=O)c34)C2)cn1 ZINC000014966844 522985106 /nfs/dbraw/zinc/98/51/06/522985106.db2.gz GJUUPPSGCFZJOX-HXUWFJFHSA-N 1 0 465.598 3.605 50 0 JHAARO COC(=O)CC[C@H]1CN(Cc2cc(OC)ccc2OC)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000020362964 523120240 /nfs/dbraw/zinc/12/02/40/523120240.db2.gz DZZAHLIILBWCGT-SQJMNOBHSA-N 1 0 499.627 3.809 50 0 JHAARO CCn1c2ccccc2c2cc(NC(=O)[C@H](C)[N@@H+]3CCC[C@@H](C(=O)N4CCOCC4)C3)ccc21 ZINC000014333969 523276306 /nfs/dbraw/zinc/27/63/06/523276306.db2.gz BVIWZKHWNYMUSK-VQTJNVASSA-N 1 0 462.594 3.712 50 0 JHAARO CN(Cc1ccccc1)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000033033906 523339421 /nfs/dbraw/zinc/33/94/21/523339421.db2.gz GMTCYFBONJHBCF-UHFFFAOYSA-N 1 0 499.036 3.823 50 0 JHAARO CC[C@@]1(C2CC[NH+](Cc3cccc4nccnc34)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O ZINC000012278610 523735051 /nfs/dbraw/zinc/73/50/51/523735051.db2.gz KWFCZQCHPFWGOW-NDEPHWFRSA-N 1 0 487.604 3.794 50 0 JHAARO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1cccc(-c3ccco3)c1)CC2 ZINC000014750675 523804212 /nfs/dbraw/zinc/80/42/12/523804212.db2.gz QXBCSPCKCHQMAL-UHFFFAOYSA-N 1 0 474.561 3.787 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@@H+]2CCC[C@@H](C)C2)[C@@H]1c1cccs1 ZINC000020508226 523811022 /nfs/dbraw/zinc/81/10/22/523811022.db2.gz UMYKXZQDBKPUNF-YGOYIFOWSA-N 1 0 469.651 3.913 50 0 JHAARO C[N@@H+]1CCC[C@@H](C(=O)N2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)C1 ZINC000014986494 523813039 /nfs/dbraw/zinc/81/30/39/523813039.db2.gz MEQIRHFBNFIBOS-SHQCIBLASA-N 1 0 474.649 3.878 50 0 JHAARO C[N@@H+]1CCC[C@H](C(=O)N2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)C1 ZINC000014986495 523838340 /nfs/dbraw/zinc/83/83/40/523838340.db2.gz MEQIRHFBNFIBOS-RPLLCQBOSA-N 1 0 474.649 3.878 50 0 JHAARO COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CC[NH+](Cc2cccnc2)CC3)cc1 ZINC000014731189 523944406 /nfs/dbraw/zinc/94/44/06/523944406.db2.gz XVIKNHDWUBTTLB-UHFFFAOYSA-N 1 0 450.583 3.588 50 0 JHAARO COc1ccc(CC[NH+]2CCC(CNS(=O)(=O)c3cc(-c4cc(C)no4)cs3)CC2)cc1 ZINC000033290275 523949827 /nfs/dbraw/zinc/94/98/27/523949827.db2.gz HQUFCVCKJRHTOC-UHFFFAOYSA-N 1 0 475.636 3.953 50 0 JHAARO COCCNc1ncnc2sc(C(=O)NCC[NH+]3CCC(c4ccccc4)CC3)c(C)c21 ZINC000012457320 523966548 /nfs/dbraw/zinc/96/65/48/523966548.db2.gz ZYGCMGXOXXJIGZ-UHFFFAOYSA-N 1 0 453.612 3.667 50 0 JHAARO COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NC[C@@H](c1ccccc1)[NH+](C)C ZINC000016599131 524022040 /nfs/dbraw/zinc/02/20/40/524022040.db2.gz NLLMXKWZEBBZQP-QHCPKHFHSA-N 1 0 457.530 3.524 50 0 JHAARO COc1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1OC[C@@H]1CCCN(C(=O)C2CCCCC2)C1 ZINC000014979220 524023554 /nfs/dbraw/zinc/02/35/54/524023554.db2.gz RHXURPOXGNRTIU-OAQYLSRUSA-N 1 0 471.642 3.590 50 0 JHAARO Cc1ccc2oc(=O)n(Cc3noc(C(=O)NCC4CC[NH+](Cc5ccc(Cl)cc5)CC4)n3)c2c1 ZINC000065111772 524087531 /nfs/dbraw/zinc/08/75/31/524087531.db2.gz SCVDZMJWEJDDDA-UHFFFAOYSA-N 1 0 495.967 3.630 50 0 JHAARO Cc1cccc(-c2nnc3ccc(N4CCC(C(=O)NCC[N@@H+](C)C5CCCCC5)CC4)nn32)c1 ZINC000033260249 524128743 /nfs/dbraw/zinc/12/87/43/524128743.db2.gz WRRNEQZVDKJXPG-UHFFFAOYSA-N 1 0 475.641 3.697 50 0 JHAARO C[C@@H]1CCC[N@H+](CCNC(=O)C2CCN(c3ccc4nnc(-c5ccc(Cl)cc5)n4n3)CC2)C1 ZINC000033260178 524223510 /nfs/dbraw/zinc/22/35/10/524223510.db2.gz SOIOSMCGULZIPJ-GOSISDBHSA-N 1 0 482.032 3.509 50 0 JHAARO Cc1cc(C)cc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(C(F)(F)F)cc2)c1 ZINC000065074888 524457510 /nfs/dbraw/zinc/45/75/10/524457510.db2.gz IGTSZDNKXPFCGW-UHFFFAOYSA-N 1 0 494.583 3.637 50 0 biogenic JHAARO Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2C[C@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2ccccc23)CC1 ZINC000020512899 524732803 /nfs/dbraw/zinc/73/28/03/524732803.db2.gz QJWNJKHSANGATK-BNIKKZEQSA-N 1 0 464.997 3.629 50 0 biogenic JHAARO Cc1ccccc1OCc1nnc(C(=O)Nc2cccc(C(=O)NCC[NH+]3CCCC3)c2)s1 ZINC000033027335 525316853 /nfs/dbraw/zinc/31/68/53/525316853.db2.gz ZANNYRFOOZAJMM-UHFFFAOYSA-N 1 0 465.579 3.503 50 0 JHAARO Cc1ccc(OCCOC[C@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C ZINC000023109553 525425259 /nfs/dbraw/zinc/42/52/59/525425259.db2.gz AMFIOKMNDKQDHQ-JOCHJYFZSA-N 1 0 452.517 3.901 50 0 JHAARO COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N4CCC([NH+]5CCCCC5)CC4)c3C)ncc1CC2 ZINC000014992036 525505442 /nfs/dbraw/zinc/50/54/42/525505442.db2.gz DMGBBFXLJRJVLW-UHFFFAOYSA-N 1 0 486.620 3.835 50 0 JHAARO COc1cccc(CN2C(=O)N[C@](C)(C3CC[NH+](Cc4c[nH]c5ccccc45)CC3)C2=O)c1OC ZINC000014885700 525929125 /nfs/dbraw/zinc/92/91/25/525929125.db2.gz ZVEWXIGCUKATCB-HHHXNRCGSA-N 1 0 476.577 3.908 50 0 JHAARO C[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686433 525934363 /nfs/dbraw/zinc/93/43/63/525934363.db2.gz SULKGYNCNFVKPW-BCHFMIIMSA-N 1 0 479.596 3.689 50 0 JHAARO Cc1c2cnn(CC(=O)N3CC[NH+](C4CCCCC4)CC3)c(=O)c2c(C)n1Cc1ccccc1Cl ZINC000020417621 525993662 /nfs/dbraw/zinc/99/36/62/525993662.db2.gz GKHPQHNTCMEEFC-UHFFFAOYSA-N 1 0 496.055 3.993 50 0 JHAARO Cc1ccc2c(c1)cc(CN1CCC([NH+]3CCC(O)CC3)CC1)c(=O)n2Cc1cccc(F)c1 ZINC000014996648 526217581 /nfs/dbraw/zinc/21/75/81/526217581.db2.gz TVWDULPWYFTDJN-UHFFFAOYSA-N 1 0 463.597 3.918 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000015972089 526221955 /nfs/dbraw/zinc/22/19/55/526221955.db2.gz JYXGCELVKVPXJF-ZRIOWSNCSA-N 1 0 490.563 3.952 50 0 JHAARO O=C(NCC[NH+]1CCCCC1)C1CCN(c2ncccc2-c2nc(-c3cccc(F)c3)no2)CC1 ZINC000049006525 526306248 /nfs/dbraw/zinc/30/62/48/526306248.db2.gz LZMNPGLOCCMVHN-UHFFFAOYSA-N 1 0 478.572 3.756 50 0 JHAARO O=C(CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCC([NH+]2CCCCC2)CC1 ZINC000013358476 526366155 /nfs/dbraw/zinc/36/61/55/526366155.db2.gz RAPIGGMGKGPWTO-UHFFFAOYSA-N 1 0 474.092 3.669 50 0 JHAARO O=C(CC1CCN(S(=O)(=O)c2cccs2)CC1)NCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000035459746 526367207 /nfs/dbraw/zinc/36/72/07/526367207.db2.gz OIAYGJDWWNYFLO-UHFFFAOYSA-N 1 0 489.707 3.610 50 0 JHAARO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000033223184 526656472 /nfs/dbraw/zinc/65/64/72/526656472.db2.gz QTPQSNXFDXQADP-UHFFFAOYSA-N 1 0 469.651 3.531 50 0 JHAARO O=C(c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1)N1CCC([NH+]2CCCCC2)CC1 ZINC000021860061 526684322 /nfs/dbraw/zinc/68/43/22/526684322.db2.gz XMHKKFYLPIMBKJ-UHFFFAOYSA-N 1 0 469.589 3.788 50 0 JHAARO O=C(c1ccc(N2CCC([NH2+]Cc3cccc(OC(F)(F)F)c3)CC2)cc1)N1CCC[C@H](O)C1 ZINC000014889585 526697658 /nfs/dbraw/zinc/69/76/58/526697658.db2.gz DTALSTLMTILBNO-QFIPXVFZSA-N 1 0 477.527 3.941 50 0 JHAARO O=C1N[C@@](Cc2ccc(F)cc2)(C2CC[NH+](Cc3ccc(CO)o3)CC2)C(=O)N1C1CCCC1 ZINC000014881629 527084550 /nfs/dbraw/zinc/08/45/50/527084550.db2.gz VDOAIFPDRTXNMW-SANMLTNESA-N 1 0 469.557 3.599 50 0 JHAARO O=C(Nc1cccc(C(=O)NCC[NH+]2CCCCC2)c1)c1nnc(COc2ccc(F)cc2)s1 ZINC000033027687 527328323 /nfs/dbraw/zinc/32/83/23/527328323.db2.gz IRGRZKCZKVKBJO-UHFFFAOYSA-N 1 0 483.569 3.724 50 0 JHAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H]([NH2+]Cc1cnc3ccccc3c1)C2 ZINC000014749470 527543644 /nfs/dbraw/zinc/54/36/44/527543644.db2.gz WNLHPINTRHNCFG-QHCPKHFHSA-N 1 0 451.574 3.814 50 0 JHAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCN(c2nc3ccccc3[nH]2)C1 ZINC000033071780 527667831 /nfs/dbraw/zinc/66/78/31/527667831.db2.gz VCBCTSHJIRCZKI-HXUWFJFHSA-N 1 0 481.044 3.761 50 0 JHAARO CC[NH+](CC)CCCN1CC(=O)N2[C@H](c3cccc(OC)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002152600 554070879 /nfs/dbraw/zinc/07/08/79/554070879.db2.gz ZBXCCSUZIPQYMP-RPLLCQBOSA-N 1 0 474.605 3.593 50 0 biogenic JHAARO COc1ccc(C[NH+]2CCC(C(=O)N(C)CCc3ccc(OC)c(OC)c3)CC2)c(OC)c1 ZINC000006552227 554551464 /nfs/dbraw/zinc/55/14/64/554551464.db2.gz VYDXHQPJOWXDRV-UHFFFAOYSA-N 1 0 456.583 3.634 50 0 JHAARO CC1CC[NH+]([C@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2cccs2)CC1 ZINC000008749242 554651795 /nfs/dbraw/zinc/65/17/95/554651795.db2.gz GLZSPKHPLSOHKK-DENIHFKCSA-N 1 0 493.670 3.877 50 0 JHAARO CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NCCC[NH+](CC)CC)c2c1 ZINC000008814290 554696457 /nfs/dbraw/zinc/69/64/57/554696457.db2.gz SYVZKFLRFWSPON-UHFFFAOYSA-N 1 0 497.665 3.837 50 0 JHAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C/C=C\c3ccccc3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000008868172 554761986 /nfs/dbraw/zinc/76/19/86/554761986.db2.gz ZYXGJLLWVDKLSV-GZPMEZDYSA-N 1 0 463.537 3.739 50 0 JHAARO CC[NH+](CC)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3C)c2c1=O ZINC000008933121 554826794 /nfs/dbraw/zinc/82/67/94/554826794.db2.gz ULRUHNCIOBZQQD-UHFFFAOYSA-N 1 0 459.594 3.556 50 0 JHAARO COc1ccccc1N1CC[NH+](C2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)CC1 ZINC000009069001 554886008 /nfs/dbraw/zinc/88/60/08/554886008.db2.gz JSALYRNCFPKVML-UHFFFAOYSA-N 1 0 455.599 3.508 50 0 JHAARO CCn1c(SCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)nnc1-c1cccs1 ZINC000009130870 554931120 /nfs/dbraw/zinc/93/11/20/554931120.db2.gz GCEIYVYHTHCFCW-UHFFFAOYSA-N 1 0 456.641 3.818 50 0 JHAARO Cc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc21 ZINC000009151898 554939257 /nfs/dbraw/zinc/93/92/57/554939257.db2.gz LRGUKRPUYUDFOR-UHFFFAOYSA-N 1 0 450.564 3.857 50 0 JHAARO O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000009257745 555033928 /nfs/dbraw/zinc/03/39/28/555033928.db2.gz USVQONXCVSURCE-UHFFFAOYSA-N 1 0 461.672 3.709 50 0 JHAARO C[N@H+](CCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)Cc1ccccc1 ZINC000009276497 555048594 /nfs/dbraw/zinc/04/85/94/555048594.db2.gz GADPVRNFLAJRNI-UHFFFAOYSA-N 1 0 496.677 3.844 50 0 JHAARO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2N2CC[NH+](C)CC2)cc1 ZINC000009349304 555116259 /nfs/dbraw/zinc/11/62/59/555116259.db2.gz OOLGODNCWOJNDT-UHFFFAOYSA-N 1 0 464.591 3.516 50 0 JHAARO COc1ccc(C[NH+]2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1OC ZINC000009434533 555205531 /nfs/dbraw/zinc/20/55/31/555205531.db2.gz BPMDCNRLLCSMJH-UHFFFAOYSA-N 1 0 451.611 3.881 50 0 JHAARO O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000009479869 555260472 /nfs/dbraw/zinc/26/04/72/555260472.db2.gz MRNXMOJPXXGESH-UHFFFAOYSA-N 1 0 467.566 3.994 50 0 JHAARO Cc1cccc(C(=O)Nc2ccc3c(c2)nc(CC[NH+]2CCN(c4ccccn4)CC2)n3C)c1 ZINC000009487020 555262672 /nfs/dbraw/zinc/26/26/72/555262672.db2.gz KZSPOVLYJRZXSD-UHFFFAOYSA-N 1 0 454.578 3.894 50 0 JHAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000009516103 555307701 /nfs/dbraw/zinc/30/77/01/555307701.db2.gz FBVGAKJXLICGAD-JOCHJYFZSA-N 1 0 483.590 3.680 50 0 JHAARO O=C(NCC1CC[NH+](Cc2ccccc2F)CC1)c1ccc2c(c1)NC(=O)[C@@H]1CCCCN21 ZINC000009528784 555322472 /nfs/dbraw/zinc/32/24/72/555322472.db2.gz QDIFTXZJFPIYAW-DEOSSOPVSA-N 1 0 450.558 3.779 50 0 JHAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)c3ccc4c(c3)N(C)C(=O)[C@@H]3CCCCN43)CC2)c1 ZINC000009528842 555322706 /nfs/dbraw/zinc/32/27/06/555322706.db2.gz JFMCEBYLAIUKFI-VWLOTQADSA-N 1 0 489.664 3.581 50 0 JHAARO CC(C)[N@H+](CCCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)C1CCCCC1 ZINC000009530026 555324589 /nfs/dbraw/zinc/32/45/89/555324589.db2.gz NDOBEIZYIGFNAP-YADHBBJMSA-N 1 0 492.711 3.530 50 0 JHAARO COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)[NH+]2CCCC2)cc1 ZINC000009665515 555376453 /nfs/dbraw/zinc/37/64/53/555376453.db2.gz NWFWLDZKXCSJNW-ZJSXRUAMSA-N 1 0 450.583 3.892 50 0 JHAARO CCCCOc1ccc(NC(=O)CSC2=N[C@@H](c3c[nH]c4ccccc43)NC(=[NH2+])N2)cc1 ZINC000013579108 555517974 /nfs/dbraw/zinc/51/79/74/555517974.db2.gz RRTQEEAALFJUMH-NRFANRHFSA-N 1 0 450.568 3.991 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1ccc(F)cc1 ZINC000009835541 555540372 /nfs/dbraw/zinc/54/03/72/555540372.db2.gz PROMUXVWVGRHOH-JWQCQUIFSA-N 1 0 469.601 3.991 50 0 JHAARO Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCC[NH+]3CCCCCC3)nn2c1C ZINC000009841031 555543959 /nfs/dbraw/zinc/54/39/59/555543959.db2.gz YATXFRSYZXFEBT-UHFFFAOYSA-N 1 0 466.655 3.725 50 0 JHAARO CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000009996073 555589613 /nfs/dbraw/zinc/58/96/13/555589613.db2.gz CRUCMOFVBXQTJB-ISKFKSNPSA-N 1 0 469.607 3.689 50 0 JHAARO C[NH+](C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2c(cccc2Cl)s1 ZINC000010065899 555613793 /nfs/dbraw/zinc/61/37/93/555613793.db2.gz ZRCLXDFJSSFMDH-UHFFFAOYSA-N 1 0 493.054 3.943 50 0 JHAARO CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2C[NH+]2CCCCC2)c1 ZINC000010280697 555672266 /nfs/dbraw/zinc/67/22/66/555672266.db2.gz BZPJPSKVQSIDNU-UHFFFAOYSA-N 1 0 450.004 3.506 50 0 JHAARO Cn1ccnc1SCCNC(=O)CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1 ZINC000020167022 555677690 /nfs/dbraw/zinc/67/76/90/555677690.db2.gz MUXVANUFWOTFCQ-JOCHJYFZSA-N 1 0 454.571 3.794 50 0 JHAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1nnc(Cc2ccc(Cl)cc2Cl)o1 ZINC000020177274 555682862 /nfs/dbraw/zinc/68/28/62/555682862.db2.gz BEYJZQHCYAWILG-UHFFFAOYSA-N 1 0 488.419 3.905 50 0 JHAARO C[NH+]1CCN(CCCNC(=O)CCCn2nc(-c3ccccc3)c3cc(Cl)ccc32)CC1 ZINC000020355670 555784488 /nfs/dbraw/zinc/78/44/88/555784488.db2.gz ULLBQWCFBIFOKO-UHFFFAOYSA-N 1 0 454.018 3.891 50 0 JHAARO C[N@@H+]1CCC[C@H](CNC(=O)c2cc(NC[C@H]3CC=CCC3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000014539575 555829304 /nfs/dbraw/zinc/82/93/04/555829304.db2.gz FKMZUGRADZPTIS-VQTJNVASSA-N 1 0 476.687 3.603 50 0 JHAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(OCCO)cc2)CCO3)C1 ZINC000011871377 555846633 /nfs/dbraw/zinc/84/66/33/555846633.db2.gz VNYNZYKOTWFTQL-VWLOTQADSA-N 1 0 495.664 3.533 50 0 JHAARO CC[NH+](CC)CCNC(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1-c1ccco1 ZINC000015005294 555849934 /nfs/dbraw/zinc/84/99/34/555849934.db2.gz VKWAPTXCVWJJNZ-UHFFFAOYSA-N 1 0 460.538 3.670 50 0 JHAARO CCc1ccc(C[NH+]2CCC([C@@]3(Cc4cccc(OC)c4)NC(=O)N(CCOC)C3=O)CC2)cc1 ZINC000011909651 555856665 /nfs/dbraw/zinc/85/66/65/555856665.db2.gz WNKKNFPXJILISO-MUUNZHRXSA-N 1 0 479.621 3.649 50 0 JHAARO CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH+](Cc1c(C)nc3sccn13)CC2 ZINC000011912054 555860354 /nfs/dbraw/zinc/86/03/54/555860354.db2.gz SWDQPSIJRHYPTA-YADHBBJMSA-N 1 0 470.664 3.787 50 0 JHAARO CCc1c(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c(=O)cc(C)n1C[C@@H]1CCC[N@H+]1CC ZINC000015072836 555871569 /nfs/dbraw/zinc/87/15/69/555871569.db2.gz MBNBJCSDLUZFGU-QHCPKHFHSA-N 1 0 464.654 3.783 50 0 JHAARO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)[N@H+](CC3CCCCC3)C2)nn1 ZINC000015072608 555871618 /nfs/dbraw/zinc/87/16/18/555871618.db2.gz JROHFOLLKDUPAV-CTNGQTDRSA-N 1 0 493.530 3.596 50 0 JHAARO CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CC[NH+](Cc1ccc(OCCO)cc1)CC2 ZINC000011967616 555872540 /nfs/dbraw/zinc/87/25/40/555872540.db2.gz RVMUOKXHTJUTOJ-FTJBHMTQSA-N 1 0 452.595 3.578 50 0 JHAARO Cc1noc(C)c1CCC(=O)N1CCOc2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2C1 ZINC000011975350 555875513 /nfs/dbraw/zinc/87/55/13/555875513.db2.gz FCOUZONIZDLKFD-UHFFFAOYSA-N 1 0 474.605 3.967 50 0 JHAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+]CCn4ccc5ccccc54)CC3)cc2)CC1 ZINC000011982058 555876884 /nfs/dbraw/zinc/87/68/84/555876884.db2.gz NAAYJSCZWPNLRU-UHFFFAOYSA-N 1 0 459.638 3.678 50 0 JHAARO CCOc1ccc2nc(N3CCC[N@H+](Cc4cc5c(c(OC)c4)OCO5)CC3)nc(C)c2c1 ZINC000011998203 555880776 /nfs/dbraw/zinc/88/07/76/555880776.db2.gz NYNMYBSWKGDXSC-UHFFFAOYSA-N 1 0 450.539 3.787 50 0 JHAARO Cc1ccc(C[NH+]2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)c(C)c1 ZINC000012025100 555885911 /nfs/dbraw/zinc/88/59/11/555885911.db2.gz MUEMHGRYDQTYMZ-HOFKKMOUSA-N 1 0 462.594 3.537 50 0 JHAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000015306484 555895302 /nfs/dbraw/zinc/89/53/02/555895302.db2.gz ZNQXQVBJFKGRBH-CFRBSIFHSA-N 1 0 465.553 3.612 50 0 JHAARO Cc1ccc2c(CC(=O)NC[C@@H]3CCC4(CC[NH+](Cc5ccccc5)CC4)O3)cc(=O)oc2c1 ZINC000012055854 555898551 /nfs/dbraw/zinc/89/85/51/555898551.db2.gz ZNETWMXJRQNFFL-QHCPKHFHSA-N 1 0 460.574 3.974 50 0 JHAARO C[NH+](C)C1(CNC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CCCCC1 ZINC000015387600 555901852 /nfs/dbraw/zinc/90/18/52/555901852.db2.gz JQGMJGAWFXBKBN-UHFFFAOYSA-N 1 0 476.470 3.775 50 0 JHAARO C[C@H](CCN(C)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O)[NH+]1CCCC1 ZINC000012186120 555936741 /nfs/dbraw/zinc/93/67/41/555936741.db2.gz BHRIJDUABPJIJE-SKCUWOTOSA-N 1 0 467.654 3.987 50 0 JHAARO COc1cc(NC(=O)N(CCC[NH+]2CCC(C)CC2)C2CCN(C(C)=O)CC2)cc(OC)c1 ZINC000015679793 555946795 /nfs/dbraw/zinc/94/67/95/555946795.db2.gz GYJWYKVMUQSODF-UHFFFAOYSA-N 1 0 460.619 3.671 50 0 JHAARO CN1CC[NH+](C2(CNC(=O)COc3ccc4c(c3)occ(-c3ccccc3)c4=O)CCCCC2)CC1 ZINC000022935621 555988148 /nfs/dbraw/zinc/98/81/48/555988148.db2.gz ZXSXQNGHVALGJT-UHFFFAOYSA-N 1 0 489.616 3.905 50 0 biogenic JHAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)[C@@H]1CCCN(c2nc3cccnc3s2)C1 ZINC000015770473 555988671 /nfs/dbraw/zinc/98/86/71/555988671.db2.gz ULZJXUGYOVQMOE-JOCHJYFZSA-N 1 0 463.651 3.979 50 0 JHAARO CC[NH+]1CCN(CCNC(=O)c2ccc(-c3nc(C[S@@](=O)c4ccc(C)cc4)c(C)o3)cc2)CC1 ZINC000022936604 555989467 /nfs/dbraw/zinc/98/94/67/555989467.db2.gz YBZLFQIJYCOTHC-DHUJRADRSA-N 1 0 494.661 3.634 50 0 JHAARO C[C@H]([NH2+][C@@H](C)c1ccc(-n2ccnc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012532436 556002621 /nfs/dbraw/zinc/00/26/21/556002621.db2.gz YLAWPHFNAPVCBL-PMACEKPBSA-N 1 0 481.622 3.725 50 0 JHAARO Cc1cc(Cl)cc2c1NC(=O)[C@]21[NH2+][C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015969088 556095034 /nfs/dbraw/zinc/09/50/34/556095034.db2.gz GQWZWBHCJPUACB-CHCBTGSZSA-N 1 0 499.998 3.854 50 0 biogenic JHAARO COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[NH+](C)C)c1 ZINC000012921464 556140255 /nfs/dbraw/zinc/14/02/55/556140255.db2.gz BQZUFCBRJAHXDG-QHCPKHFHSA-N 1 0 471.554 3.668 50 0 JHAARO CC(C)(CNC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)[N@@H+]1CCc2ccccc2C1 ZINC000025463641 556217375 /nfs/dbraw/zinc/21/73/75/556217375.db2.gz UFPRXEXAIWAYCA-XDJHFCHBSA-N 1 0 481.662 3.652 50 0 JHAARO C[C@H]1CCc2c(sc3nc(CCC(=O)NCc4ccc(C[NH+]5CCCC5)cc4)[nH]c(=O)c23)C1 ZINC000013027884 556221095 /nfs/dbraw/zinc/22/10/95/556221095.db2.gz KMDHCPIIANCNAH-KRWDZBQOSA-N 1 0 464.635 3.954 50 0 JHAARO Cc1ccc2c(c1)[C@@]1([NH2+][C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000026817032 556263722 /nfs/dbraw/zinc/26/37/22/556263722.db2.gz LLJXKGUBFDFFLN-JLMYGFKKSA-N 1 0 494.526 3.783 50 0 JHAARO Cc1c(NC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000019314395 556340199 /nfs/dbraw/zinc/34/01/99/556340199.db2.gz FZSMUTANNXDTGW-UHFFFAOYSA-N 1 0 495.627 3.830 50 0 JHAARO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CC[NH+](C2CCCCC2)CC1 ZINC000019371985 556346874 /nfs/dbraw/zinc/34/68/74/556346874.db2.gz QMKBNQSBQGDFHU-UHFFFAOYSA-N 1 0 477.403 3.606 50 0 JHAARO Cc1cc(NC(=O)CSCC(=O)NCc2ccccc2-c2ccc(C[NH+](C)C)cc2)no1 ZINC000031077338 556391988 /nfs/dbraw/zinc/39/19/88/556391988.db2.gz MWJXZHRVFFRRMP-UHFFFAOYSA-N 1 0 452.580 3.700 50 0 JHAARO COc1cc2c(cc1OC)-c1c(c(C(=O)NCC[NH+](C)C)nn1-c1ccc(F)c(Cl)c1)C2 ZINC000031813274 556406793 /nfs/dbraw/zinc/40/67/93/556406793.db2.gz SIMREZWCAPIREH-UHFFFAOYSA-N 1 0 458.921 3.545 50 0 JHAARO Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCC(C[NH+]4CCOCC4)CC3)cc12 ZINC000032935333 556550513 /nfs/dbraw/zinc/55/05/13/556550513.db2.gz WLDHYXDBNKCRCG-UHFFFAOYSA-N 1 0 456.587 3.778 50 0 JHAARO CCOc1ccccc1C(=O)NCC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057363129 569599358 /nfs/dbraw/zinc/59/93/58/569599358.db2.gz KTHAPXSGWHQNKK-UHFFFAOYSA-N 1 0 472.589 3.776 50 0 JHAARO NC(=O)N[C@@H](CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccccc1 ZINC000057392196 569599657 /nfs/dbraw/zinc/59/96/57/569599657.db2.gz UJRBKEYLCGYVAZ-VWLOTQADSA-N 1 0 457.578 3.747 50 0 JHAARO Cc1ccc(C(=O)N2CCC(CC(=O)NCCCN3CC[NH+](C4CCCCC4)CC3)CC2)cc1 ZINC000032974225 569605345 /nfs/dbraw/zinc/60/53/45/569605345.db2.gz GZPYOMNGPKZTEK-UHFFFAOYSA-N 1 0 468.686 3.694 50 0 JHAARO O=C(CC1CCN(C(=O)C2CCCCC2)CC1)NCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000032974397 569605518 /nfs/dbraw/zinc/60/55/18/569605518.db2.gz YVTCBQQOJKPXTE-UHFFFAOYSA-N 1 0 460.707 3.652 50 0 JHAARO COc1c(Br)cc(Cl)cc1S(=O)(=O)N(CC[NH+](C)C)Cc1ccc(C)o1 ZINC000059747311 569607512 /nfs/dbraw/zinc/60/75/12/569607512.db2.gz FLNMYQZZMXWLEO-UHFFFAOYSA-N 1 0 465.797 3.765 50 0 JHAARO Cc1ccc([C@@H]([NH2+][C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccs2)cc1 ZINC000062269834 569610471 /nfs/dbraw/zinc/61/04/71/569610471.db2.gz UHHMMTIJDGHBLL-YADARESESA-N 1 0 499.658 3.784 50 0 JHAARO COc1cccc(NC(=O)COc2ccc(C(=O)N(C)C3CC[NH+](Cc4ccncc4)CC3)cc2)c1 ZINC000062602265 569612799 /nfs/dbraw/zinc/61/27/99/569612799.db2.gz UXESVELDZAVRHZ-UHFFFAOYSA-N 1 0 488.588 3.844 50 0 JHAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(N2CCCS2(=O)=O)cc1 ZINC000062734760 569614799 /nfs/dbraw/zinc/61/47/99/569614799.db2.gz CVSBIYHSIXGWTG-UHFFFAOYSA-N 1 0 490.629 3.801 50 0 JHAARO Cc1ccc(Cn2c3ccccc3nc(SCC(=O)NCC[N@H+]3CCCC[C@@H]3C)c2=O)cc1 ZINC000033006837 569614923 /nfs/dbraw/zinc/61/49/23/569614923.db2.gz CUYYCXNCEHXSGS-FQEVSTJZSA-N 1 0 464.635 3.836 50 0 JHAARO Cc1nnc(C(=O)Nc2ccc(C(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)cc2)s1 ZINC000033011032 569616998 /nfs/dbraw/zinc/61/69/98/569616998.db2.gz NLGRIETZYHRKDT-UHFFFAOYSA-N 1 0 499.040 3.694 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(c2nc3ncccc3n3cccc23)C1 ZINC000033018887 569618302 /nfs/dbraw/zinc/61/83/02/569618302.db2.gz HMXIZZZCAVCHBG-JOCHJYFZSA-N 1 0 468.605 3.880 50 0 JHAARO CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CC[N@@H+](C)C[C@H]12 ZINC000033428992 569626234 /nfs/dbraw/zinc/62/62/34/569626234.db2.gz WCLPROWZLCLCAL-JTHBVZDNSA-N 1 0 453.384 3.843 50 0 JHAARO CCOc1ccccc1NC(=O)c1cnn2c1n(CC)c1c(c2=O)C[N@@H+](Cc2ccccc2)CC1 ZINC000064835950 569636451 /nfs/dbraw/zinc/63/64/51/569636451.db2.gz BOAIWHDSLYWIHF-UHFFFAOYSA-N 1 0 471.561 3.725 50 0 JHAARO CCn1c2c(C(=O)NCc3ccc(Cl)cc3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835892 569636618 /nfs/dbraw/zinc/63/66/18/569636618.db2.gz LNEOTPGINYKMAM-UHFFFAOYSA-N 1 0 475.980 3.658 50 0 JHAARO CCn1c2c(C(=O)NCc3cccc(Cl)c3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835989 569636802 /nfs/dbraw/zinc/63/68/02/569636802.db2.gz VEZSEAQJVVGIPC-UHFFFAOYSA-N 1 0 475.980 3.658 50 0 JHAARO C[C@@H](C(=O)NCC1CC[NH+](Cc2ccccc2F)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839677 569637455 /nfs/dbraw/zinc/63/74/55/569637455.db2.gz FPCGATUBUBCYHV-SFHVURJKSA-N 1 0 475.568 3.617 50 0 JHAARO Cc1c(C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)cccc1-n1nnc2cccnc21 ZINC000064925766 569646542 /nfs/dbraw/zinc/64/65/42/569646542.db2.gz BBWJUJMBNNCTHC-UHFFFAOYSA-N 1 0 490.011 3.719 50 0 JHAARO COCC[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@H](Oc1ccccc1)C(=O)NCc1ccccc1 ZINC000034708042 569650276 /nfs/dbraw/zinc/65/02/76/569650276.db2.gz JOEPIEHSHWGZIP-MHZLTWQESA-N 1 0 478.589 3.916 50 0 JHAARO Cc1cccc(CNC2=[NH+]CCNC23CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC3)c1 ZINC000065074724 569657309 /nfs/dbraw/zinc/65/73/09/569657309.db2.gz RBMWLQQTYJGFRU-UHFFFAOYSA-N 1 0 468.667 3.607 50 0 biogenic JHAARO O=S(=O)(c1ccc2c(c1)CCCC2)N1CCC2(CC1)NCC[NH+]=C2NCc1ccc(Cl)cc1 ZINC000065074794 569657403 /nfs/dbraw/zinc/65/74/03/569657403.db2.gz VYJBNKALUARFGM-UHFFFAOYSA-N 1 0 487.069 3.534 50 0 biogenic JHAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 ZINC000034859832 569667737 /nfs/dbraw/zinc/66/77/37/569667737.db2.gz BFCUQLFYZKBJHE-RRQZXNHTSA-N 1 0 463.578 3.882 50 0 JHAARO C[NH+]1CCC(Oc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc2)CC1 ZINC000065362039 569675125 /nfs/dbraw/zinc/67/51/25/569675125.db2.gz CKGSSBIUXFMBBR-UHFFFAOYSA-N 1 0 478.014 3.850 50 0 JHAARO C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)N[C@H](Cc1ccccc1)C[NH+]1CCCCC1 ZINC000065626738 569676481 /nfs/dbraw/zinc/67/64/81/569676481.db2.gz NHBODSOCYKHPEK-SJLPKXTDSA-N 1 0 478.456 3.842 50 0 JHAARO CCn1c2ccccc2nc(SCC(=O)NCCC[N@@H+]2CCN(c3cccc(C)c3)[C@H](C)C2)c1=O ZINC000035212219 569678251 /nfs/dbraw/zinc/67/82/51/569678251.db2.gz YMHXDSLIJXGCLH-OAQYLSRUSA-N 1 0 493.677 3.534 50 0 JHAARO Cc1ccc(C2=NC3(CC[NH+](C)CC3)N=C2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000035372988 569683544 /nfs/dbraw/zinc/68/35/44/569683544.db2.gz QRXFKVHWHZPDIG-UHFFFAOYSA-N 1 0 464.591 3.761 50 0 JHAARO Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)c1 ZINC000035375610 569684598 /nfs/dbraw/zinc/68/45/98/569684598.db2.gz RBIAMICMBOBXAV-APSVEGKFSA-N 1 0 476.536 3.644 50 0 JHAARO Cc1oc2ncn(CCC(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)c(=O)c2c1C ZINC000035378537 569685850 /nfs/dbraw/zinc/68/58/50/569685850.db2.gz HJSBZBRHLGDDBL-UHFFFAOYSA-N 1 0 456.974 3.678 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1cc2cc(S(=O)(=O)N(C)C)ccc2n1Cc1ccccc1 ZINC000035561406 569704455 /nfs/dbraw/zinc/70/44/55/569704455.db2.gz NLJZXWGSDIUTGH-FQEVSTJZSA-N 1 0 482.650 3.544 50 0 JHAARO CCOC(=O)[C@H](C)N(CC[NH+]1CCCCC1)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844821 569715432 /nfs/dbraw/zinc/71/54/32/569715432.db2.gz XNDICDBNCYMFHA-DEOSSOPVSA-N 1 0 483.653 3.899 50 0 JHAARO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)C12CCCC2 ZINC000085879056 569716332 /nfs/dbraw/zinc/71/63/32/569716332.db2.gz ODHLAEZTVHTILR-ZTCOLXNVSA-N 1 0 453.627 3.566 50 0 biogenic JHAARO COc1ccc(C(=O)Nc2ccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)cc2)cc1OC ZINC000085879924 569716494 /nfs/dbraw/zinc/71/64/94/569716494.db2.gz BBXMNBDITQLYIW-RBBKRZOGSA-N 1 0 451.567 3.950 50 0 biogenic JHAARO COc1ccc(CCNC(=O)[C@H]2Cc3ccccc3N3CC[N@H+](Cc4ccccc4)C[C@H]23)cc1 ZINC000035870524 569718383 /nfs/dbraw/zinc/71/83/83/569718383.db2.gz KEERVWJSZWWNPK-XTEPFMGCSA-N 1 0 455.602 3.917 50 0 JHAARO O=C([C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12)N1CCOCC1 ZINC000035871972 569719106 /nfs/dbraw/zinc/71/91/06/569719106.db2.gz ODVJQTXJJXDETI-GMAHTHKFSA-N 1 0 477.502 3.566 50 0 JHAARO COCC[NH+]1CCN(c2nc3nn(-c4ccc(F)cc4)c(N)c3c(-c3ccccc3Cl)n2)CC1 ZINC000035929750 569731425 /nfs/dbraw/zinc/73/14/25/569731425.db2.gz MFNDTXOUBPRKAS-UHFFFAOYSA-N 1 0 481.963 3.626 50 0 JHAARO CCCNC(=S)N1CCC2(CC1)N[C@@H]([C@H](C)CC)C(=O)N2C1CC[NH+](Cc2ccccc2)CC1 ZINC000036028065 569751067 /nfs/dbraw/zinc/75/10/67/569751067.db2.gz LKILRSJWGMPWAS-QPPBQGQZSA-N 1 0 485.742 3.574 50 0 JHAARO Cc1cccc(C[NH+]2CCN(c3ccc(NC(=O)C4CCC4)cc3C(=O)N3CCOCC3)CC2)c1 ZINC000036027582 569751189 /nfs/dbraw/zinc/75/11/89/569751189.db2.gz LQESFFHXLKPTIW-UHFFFAOYSA-N 1 0 476.621 3.528 50 0 JHAARO COc1ccc(C(=O)N(CC[NH+](C)C)Cc2c(-c3cccc(C)c3)noc2N2CCOCC2)cc1 ZINC000036314323 569761907 /nfs/dbraw/zinc/76/19/07/569761907.db2.gz BXGTVFOYUVHLMB-UHFFFAOYSA-N 1 0 478.593 3.699 50 0 JHAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2cc(OC)ccc2OC)CC1 ZINC000036341676 569764730 /nfs/dbraw/zinc/76/47/30/569764730.db2.gz LOGKENAOWXXBFJ-RUZDIDTESA-N 1 0 464.610 3.636 50 0 JHAARO COc1ccc(S(=O)(=O)Oc2cc(CN(CC[NH+](C)C)C(=O)CC(C)(C)C)ccc2OC)cc1 ZINC000037401135 569788298 /nfs/dbraw/zinc/78/82/98/569788298.db2.gz FYOFSAAUZRXJGN-UHFFFAOYSA-N 1 0 492.638 3.798 50 0 JHAARO CCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCC[NH+](C)C)co3)cc2[C@H]1c1cccc(C)c1 ZINC000037604440 569798422 /nfs/dbraw/zinc/79/84/22/569798422.db2.gz IJKVECITKIXERZ-HHHXNRCGSA-N 1 0 490.604 3.738 50 0 JHAARO COc1cccc([C@@H](CNC(=O)c2cn(-c3ccccc3Br)nn2)[NH+]2CCCC2)c1 ZINC000040086473 569815848 /nfs/dbraw/zinc/81/58/48/569815848.db2.gz LRXFSSJQVGHFOE-OAQYLSRUSA-N 1 0 470.371 3.605 50 0 JHAARO Cc1ccc(NC(=O)C[N@@H+]2CCC[C@H](c3cc4ccccc4[nH]3)C2)cc1S(=O)(=O)N(C)C ZINC000040135395 569817407 /nfs/dbraw/zinc/81/74/07/569817407.db2.gz RXZAXHCDYAUQDV-IBGZPJMESA-N 1 0 454.596 3.545 50 0 JHAARO C[NH+](C)CCN(C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1)c1cccc(Br)c1 ZINC000040157913 569821804 /nfs/dbraw/zinc/82/18/04/569821804.db2.gz PFRBGTHDPJHIRO-FQEVSTJZSA-N 1 0 460.372 3.775 50 0 JHAARO CCC1=C(C(=O)OC)[C@H](c2ccccc2)N2C(CC(=O)N(C)C3CC[NH+](C)CC3)=CSC2=N1 ZINC000102936545 569829183 /nfs/dbraw/zinc/82/91/83/569829183.db2.gz TXSPYVUCVZVROL-QHCPKHFHSA-N 1 0 468.623 3.767 50 0 JHAARO CC(C)COC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000104983794 569848200 /nfs/dbraw/zinc/84/82/00/569848200.db2.gz VNUJBUXDHUWIGF-FCHUYYIVSA-N 1 0 458.530 3.583 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C[C@@H](O)COC ZINC000169681680 569870789 /nfs/dbraw/zinc/87/07/89/569870789.db2.gz USIMAWVJMDFGEJ-WIYYLYMNSA-N 1 0 467.031 3.626 50 0 JHAARO CN1C(=O)[C@@H]2[C@H](Cc3ccccc3)[NH2+][C@@]3(c4ccccc4N(Cc4ccccc4Cl)C3=O)[C@H]2C1=O ZINC000248065169 570073464 /nfs/dbraw/zinc/07/34/64/570073464.db2.gz VZVLDZHHXJSNSA-JTHZHXAOSA-N 1 0 485.971 3.528 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)c(Br)c1 ZINC000248333369 570077777 /nfs/dbraw/zinc/07/77/77/570077777.db2.gz JYFFTTFOFVNVQH-TXNPELCJSA-N 1 0 494.389 3.806 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000249691155 570078591 /nfs/dbraw/zinc/07/85/91/570078591.db2.gz LFDIDPHFTVIRKW-CDSYHYPYSA-N 1 0 470.356 3.839 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000249693986 570078661 /nfs/dbraw/zinc/07/86/61/570078661.db2.gz OOGVVLACMFNPTO-XHOYROJHSA-N 1 0 470.356 3.839 50 0 JHAARO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccccc2CNC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)C1 ZINC000252463518 570081480 /nfs/dbraw/zinc/08/14/80/570081480.db2.gz ROFWOFOMNSAXHJ-YOSAUDMPSA-N 1 0 489.616 3.870 50 0 JHAARO O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000253399563 570096403 /nfs/dbraw/zinc/09/64/03/570096403.db2.gz DBJKSNRMMNNQOH-RQADYFSKSA-N 1 0 472.589 3.572 50 0 biogenic JHAARO CCOC(=O)c1csc(N2[NH2+]C(C=Cc3ccc(O)cc3)=C[C@@]2(O)C(F)(F)C(F)F)n1 ZINC000001415185 194117117 /nfs/dbraw/zinc/11/71/17/194117117.db2.gz QSERFIWYYBFWMV-HNSSHINMSA-N 1 0 459.421 3.894 50 0 JHAARO CN(Cn1nc([C@@H]2COc3ccccc3O2)n(-c2ccccc2)c1=S)C1CC[NH+](C)CC1 ZINC000003282243 194262563 /nfs/dbraw/zinc/26/25/63/194262563.db2.gz FSAWNSHZTKGQLQ-QFIPXVFZSA-N 1 0 451.596 3.899 50 0 JHAARO CC[NH+](CC)CCNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003665919 194356595 /nfs/dbraw/zinc/35/65/95/194356595.db2.gz IVQKGVMUDHIUNO-NRFANRHFSA-N 1 0 451.354 3.649 50 0 JHAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccnc1 ZINC000004734054 194394564 /nfs/dbraw/zinc/39/45/64/194394564.db2.gz DVXOOZUJXKHDEL-RPBOFIJWSA-N 1 0 482.625 3.638 50 0 JHAARO COc1ccc(N2C(=O)CC[C@H](C(=O)NCCC[NH+]3CCCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000004757274 194394828 /nfs/dbraw/zinc/39/48/28/194394828.db2.gz QRGDACHOZZLQQH-UKILVPOCSA-N 1 0 453.558 3.921 50 0 JHAARO Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCC[NH+]1CCC(Cc3ccccc3)CC1)CCO2 ZINC000009287065 194662333 /nfs/dbraw/zinc/66/23/33/194662333.db2.gz RJZNQJVLIVSQNQ-UHFFFAOYSA-N 1 0 463.622 3.962 50 0 JHAARO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)C[NH2+]C[C@H]3CCCO3)cc21 ZINC000009601957 194804838 /nfs/dbraw/zinc/80/48/38/194804838.db2.gz WIOXTSFLNUUGEO-FYYLOGMGSA-N 1 0 466.578 3.932 50 0 JHAARO C[NH+](C)CCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2c(cc(F)cc2F)s1 ZINC000009707974 194903438 /nfs/dbraw/zinc/90/34/38/194903438.db2.gz OGOWBSCCQQXWLU-UHFFFAOYSA-N 1 0 453.536 3.577 50 0 JHAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc(Br)ccc2OC)CC1 ZINC000009933720 195025544 /nfs/dbraw/zinc/02/55/44/195025544.db2.gz AOWRRVDOSUQCLG-UHFFFAOYSA-N 1 0 476.371 3.639 50 0 JHAARO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)c2)cc1 ZINC000012605269 195050465 /nfs/dbraw/zinc/05/04/65/195050465.db2.gz PGMDWBTVIQYXDF-DEOSSOPVSA-N 1 0 467.591 3.919 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4Cl)C3)c(C)c2)CC1 ZINC000012597852 195043984 /nfs/dbraw/zinc/04/39/84/195043984.db2.gz LBOAVGBFVQNJSX-FQEVSTJZSA-N 1 0 455.002 3.778 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NC[C@H](c1ccccc1)[NH+](C)C ZINC000012687041 195086299 /nfs/dbraw/zinc/08/62/99/195086299.db2.gz GDABPCAZWGGZHJ-HSZRJFAPSA-N 1 0 455.555 3.968 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CCCc2cccs2)c1 ZINC000012729734 195098368 /nfs/dbraw/zinc/09/83/68/195098368.db2.gz CNZMIKIVHUQMCB-UHFFFAOYSA-N 1 0 492.711 3.882 50 0 JHAARO CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)[NH+](C)C)cc1 ZINC000012789816 195130869 /nfs/dbraw/zinc/13/08/69/195130869.db2.gz QXJOCBXWOAPPJF-RUZDIDTESA-N 1 0 471.667 3.686 50 0 JHAARO O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000012794790 195135050 /nfs/dbraw/zinc/13/50/50/195135050.db2.gz WDYKSKNMGRNCJK-HSZRJFAPSA-N 1 0 473.639 3.730 50 0 JHAARO CCn1nc(C)c(C[NH+]2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c1C ZINC000012836032 195151422 /nfs/dbraw/zinc/15/14/22/195151422.db2.gz PQTHIYHQFVIDBL-UHFFFAOYSA-N 1 0 450.543 3.534 50 0 JHAARO CCCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc21 ZINC000020678044 195203127 /nfs/dbraw/zinc/20/31/27/195203127.db2.gz AWLPLJZWVSAGRC-UHFFFAOYSA-N 1 0 465.598 3.853 50 0 JHAARO CC[NH+](CC)CCN1C(=O)c2cc3ccc(OC)cc3n2C[C@@]1(C)C(=O)NC1CCCCC1 ZINC000020902949 195242289 /nfs/dbraw/zinc/24/22/89/195242289.db2.gz VNOOGIMANVZHLP-SANMLTNESA-N 1 0 454.615 3.655 50 0 JHAARO O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@@H]([NH+]1CCN(Cc2cccnc2)CC1)CC3 ZINC000020999483 195265518 /nfs/dbraw/zinc/26/55/18/195265518.db2.gz ZRKOKSIJUKVKOH-NRFANRHFSA-N 1 0 489.620 3.716 50 0 JHAARO C[N@H+](C[C@H]1CCCO1)C1CCN(C(=O)C2CCN(c3ccc(-c4cccs4)nn3)CC2)CC1 ZINC000021917473 195332591 /nfs/dbraw/zinc/33/25/91/195332591.db2.gz GYRSVJPYERSILE-OAQYLSRUSA-N 1 0 469.655 3.523 50 0 JHAARO CCn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCC[N@H+](C)Cc4ccccc4)C3)ccc21 ZINC000021938089 195337656 /nfs/dbraw/zinc/33/76/56/195337656.db2.gz NBDFPIPAZZHZKS-DEOSSOPVSA-N 1 0 496.677 3.700 50 0 JHAARO CCn1c(C[N@H+](C)[C@H]2CCCc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000058170551 195370958 /nfs/dbraw/zinc/37/09/58/195370958.db2.gz ZHDXFQOIIIIPLP-QHCPKHFHSA-N 1 0 468.623 3.587 50 0 JHAARO CC[NH+](CC)Cc1ccccc1CNC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(C)cc1 ZINC000021639509 195318684 /nfs/dbraw/zinc/31/86/84/195318684.db2.gz VYUASGMOYJGJHF-UHFFFAOYSA-N 1 0 483.634 3.937 50 0 JHAARO COc1cc(OC)c(NC(=O)c2sc3ncnc(N4CC[NH+](C)CC4)c3c2C)cc1Cl ZINC000021636583 195318824 /nfs/dbraw/zinc/31/88/24/195318824.db2.gz DTDUBUUELBRUJD-UHFFFAOYSA-N 1 0 461.975 3.674 50 0 JHAARO Cc1nn(-c2ccccc2)c2c1nc(CCC(=O)Nc1ccc(C[NH+]3CCCCC3)cc1)c(=O)n2C ZINC000021640950 195319010 /nfs/dbraw/zinc/31/90/10/195319010.db2.gz RPCLEEBDVISMLY-UHFFFAOYSA-N 1 0 484.604 3.985 50 0 JHAARO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000013575082 518706771 /nfs/dbraw/zinc/70/67/71/518706771.db2.gz YQDIDOVHOJBEOF-KKPNIWNPSA-N 1 0 476.964 3.583 50 0 JHAARO CC(C)CCN1C(=O)N(CC[NH+](C)C)C(=O)C12CCN(C/C(Cl)=C/c1ccccc1)CC2 ZINC000014751148 519653093 /nfs/dbraw/zinc/65/30/93/519653093.db2.gz VJXOMWKQODYXJV-PYCFMQQDSA-N 1 0 461.050 3.973 50 0 JHAARO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000033028439 519687687 /nfs/dbraw/zinc/68/76/87/519687687.db2.gz SWTHDSNCRDUPTK-ZEQRLZLVSA-N 1 0 452.986 3.822 50 0 JHAARO CC(C)CCn1cc(C(=O)NC2CCCC2)c(=O)c(C(=O)N2CCC([NH+]3CCCCC3)CC2)c1 ZINC000014957539 519701823 /nfs/dbraw/zinc/70/18/23/519701823.db2.gz DDHIEYOHUHGPJR-UHFFFAOYSA-N 1 0 470.658 3.657 50 0 JHAARO CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCCC[N@H+]2CCCC[C@H]2C)CC1 ZINC000021650478 519702096 /nfs/dbraw/zinc/70/20/96/519702096.db2.gz AWUSTGVAOHLDAT-HXUWFJFHSA-N 1 0 480.657 3.736 50 0 JHAARO CC(C)[C@H]([NH2+]CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1cccs1 ZINC000029202708 519820602 /nfs/dbraw/zinc/82/06/02/519820602.db2.gz BTQSBYRXZCFNSR-QFIPXVFZSA-N 1 0 482.572 3.837 50 0 JHAARO CCC[NH+]1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4c(C)cc(C)cc4C)c3c2=O)CC1 ZINC000020415808 519855723 /nfs/dbraw/zinc/85/57/23/519855723.db2.gz OFHVRSPYIKIFTJ-UHFFFAOYSA-N 1 0 485.632 3.879 50 0 JHAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4ccc(OCC)cc4)c(C)c32)CC1 ZINC000033048480 519860641 /nfs/dbraw/zinc/86/06/41/519860641.db2.gz YAWHVUSLVHDNDR-UHFFFAOYSA-N 1 0 453.612 3.860 50 0 JHAARO CC1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc2N2CC[NH2+]CC2)CC1 ZINC000033121109 520987789 /nfs/dbraw/zinc/98/77/89/520987789.db2.gz KSYAEUZRCMGTII-UHFFFAOYSA-N 1 0 496.677 3.648 50 0 JHAARO CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000016752053 521247973 /nfs/dbraw/zinc/24/79/73/521247973.db2.gz QJCQGSQQXZWZPC-OAQYLSRUSA-N 1 0 456.926 3.961 50 0 JHAARO CCCCc1ccc(C(=O)N2CCN([C@@H](C(=O)NCC[NH+]3CCCCC3)C3CCCC3)CC2)cc1 ZINC000036255077 521269600 /nfs/dbraw/zinc/26/96/00/521269600.db2.gz RCXGLPZZTXPBEC-HHHXNRCGSA-N 1 0 482.713 3.948 50 0 JHAARO CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025341 521368473 /nfs/dbraw/zinc/36/84/73/521368473.db2.gz BAUHKVPVLWQYPU-UHFFFAOYSA-N 1 0 461.541 3.545 50 0 JHAARO CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCCCCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033611 521412658 /nfs/dbraw/zinc/41/26/58/521412658.db2.gz LRSMUFUNMDMPOP-UHFFFAOYSA-N 1 0 484.666 3.866 50 0 JHAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C[C@H](O)COC(C)C ZINC000036309299 521536716 /nfs/dbraw/zinc/53/67/16/521536716.db2.gz OEXLLJMPYCQSRZ-RDPSFJRHSA-N 1 0 490.666 3.759 50 0 JHAARO CCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)C[C@@H](O)COCc1ccccc1 ZINC000036151014 521679380 /nfs/dbraw/zinc/67/93/80/521679380.db2.gz XSIKBNCWALNVTE-XMMPIXPASA-N 1 0 465.594 3.968 50 0 JHAARO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc4c(c3)nc3n(c4=O)CCCCC3)cc2)CC1 ZINC000020414543 521689284 /nfs/dbraw/zinc/68/92/84/521689284.db2.gz YRJMYEOAQLFZJA-UHFFFAOYSA-N 1 0 459.594 3.513 50 0 JHAARO COC(=O)c1cc(S(=O)(=O)N2CCC[N@H+](CC3CCCCC3)CC2)c(Br)s1 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/nfs/dbraw/zinc/93/75/30/522937530.db2.gz BEADZRNPNYSQPT-OAQYLSRUSA-N 1 0 486.952 3.969 50 0 JHAARO CN(CCc1noc(-c2ccc(C(=O)NCCC[NH+]3CCCCC3)cc2)n1)C(=O)c1ccc(F)cc1 ZINC000033273528 522996216 /nfs/dbraw/zinc/99/62/16/522996216.db2.gz OZLCZQXPZDASRZ-UHFFFAOYSA-N 1 0 493.583 3.796 50 0 JHAARO CCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3cccc(Br)c3)ccc21 ZINC000022936117 523191107 /nfs/dbraw/zinc/19/11/07/523191107.db2.gz ZHWDHNOQUOZLLS-UHFFFAOYSA-N 1 0 456.388 3.818 50 0 JHAARO CCn1c2ccccc2n(Cc2ccc(C(=O)NCCC[N@H+](C)C3CCCCC3)cc2)c(=O)c1=O ZINC000033272623 523282456 /nfs/dbraw/zinc/28/24/56/523282456.db2.gz BIFIMHZDSBPWFL-UHFFFAOYSA-N 1 0 476.621 3.616 50 0 JHAARO COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1ccc(SC)cc1)CC2 ZINC000014745820 523290882 /nfs/dbraw/zinc/29/08/82/523290882.db2.gz DNZFCLFMKBACLO-UHFFFAOYSA-N 1 0 468.623 3.639 50 0 JHAARO C[NH+]1CCC(CCNC(=O)C2CCN(c3ccc4nnc(-c5ccc(Cl)cc5)n4n3)CC2)CC1 ZINC000033260153 523757640 /nfs/dbraw/zinc/75/76/40/523757640.db2.gz PQXQZVBKGAJYJP-UHFFFAOYSA-N 1 0 482.032 3.509 50 0 JHAARO CCc1cc(N2CC[NH+](Cc3ccccc3)CC2)nc(SCc2ccc(C(=O)NCCOC)o2)n1 ZINC000036028493 523794591 /nfs/dbraw/zinc/79/45/91/523794591.db2.gz DMERYWFGMSRMFS-UHFFFAOYSA-N 1 0 495.649 3.623 50 0 JHAARO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1cnc(-c3ccccc3)s1)CC2 ZINC000014748540 523804005 /nfs/dbraw/zinc/80/40/05/523804005.db2.gz DLEFRFHERDDYTQ-UHFFFAOYSA-N 1 0 491.617 3.651 50 0 JHAARO CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 ZINC000033033224 524023624 /nfs/dbraw/zinc/02/36/24/524023624.db2.gz CKZWSGMGKCSBCG-UHFFFAOYSA-N 1 0 470.639 3.647 50 0 JHAARO CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@@H]([NH2+]Cc1cc(-c3ccccc3)on1)CC2 ZINC000014743758 524032578 /nfs/dbraw/zinc/03/25/78/524032578.db2.gz IHUGYNLYMCOPPN-NRFANRHFSA-N 1 0 455.562 3.935 50 0 JHAARO COc1ccc(C[N@H+]2C[C@H](C(=O)NCC(C)C)C[C@H](COc3ccc(C)nc3)C2)cc1OC ZINC000014742887 524041717 /nfs/dbraw/zinc/04/17/17/524041717.db2.gz LHAMLHQKONJTNK-FCHUYYIVSA-N 1 0 455.599 3.697 50 0 JHAARO COc1cccc([C@]2(C)NC(=O)N(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 ZINC000022803288 524190712 /nfs/dbraw/zinc/19/07/12/524190712.db2.gz OKELCIMRVXYWPI-LJAQVGFWSA-N 1 0 484.600 3.827 50 0 JHAARO Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N(C)Cc3ccccc3)c2)c1 ZINC000033121048 524194508 /nfs/dbraw/zinc/19/45/08/524194508.db2.gz MGOOQZCORYITTO-UHFFFAOYSA-N 1 0 492.645 3.786 50 0 JHAARO Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)N3CC[NH+](C4CCCCC4)CC3)CC2)s1 ZINC000020414953 524221477 /nfs/dbraw/zinc/22/14/77/524221477.db2.gz SSKIKTNXZWKANO-UHFFFAOYSA-N 1 0 456.660 3.639 50 0 JHAARO Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)[nH+]1 ZINC000064977951 525063678 /nfs/dbraw/zinc/06/36/78/525063678.db2.gz VCJHZJJPJVVSTQ-UHFFFAOYSA-N 1 0 463.607 3.563 50 0 JHAARO COc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000016741923 525279077 /nfs/dbraw/zinc/27/90/77/525279077.db2.gz WNAMNGVPWSRYDU-HSZRJFAPSA-N 1 0 450.535 3.924 50 0 JHAARO C[C@@H]1Cc2cc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc2N1C(=O)C1CCC1 ZINC000021871096 525521956 /nfs/dbraw/zinc/52/19/56/525521956.db2.gz CCXXFQAELPMGGI-LJQANCHMSA-N 1 0 467.635 3.707 50 0 JHAARO Cc1c(C(=O)NCCCN2CC[NH+](C)CC2)oc2c1-c1nn(Cc3cccc(Cl)c3)cc1CC2 ZINC000020490158 525610151 /nfs/dbraw/zinc/61/01/51/525610151.db2.gz YCALJNWWWVPFQJ-UHFFFAOYSA-N 1 0 482.028 3.619 50 0 JHAARO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)c2)cc1F ZINC000012525826 525611468 /nfs/dbraw/zinc/61/14/68/525611468.db2.gz RVPBLHRTQNDJPR-HSZRJFAPSA-N 1 0 455.555 3.968 50 0 JHAARO COc1ccc2ccccc2c1C[NH2+][C@@H]1CCc2c(c(C(=O)NCc3ccncc3)nn2C)C1 ZINC000014751946 525653210 /nfs/dbraw/zinc/65/32/10/525653210.db2.gz YMEBTIMZQBJRAN-HXUWFJFHSA-N 1 0 455.562 3.554 50 0 JHAARO Cc1ccc(C(=O)N(C)CCc2noc(-c3ccc(C(=O)NCC[N@H+]4CCCC[C@H]4C)cc3)n2)cc1 ZINC000033273550 526057298 /nfs/dbraw/zinc/05/72/98/526057298.db2.gz DLJQCISBHDHRKH-OAQYLSRUSA-N 1 0 489.620 3.964 50 0 JHAARO Cc1nn([C@@H](C)C(=O)NCCCN2CCC([NH+]3CCCCC3)CC2)c(=O)c2c3ccccc3sc21 ZINC000020466987 526301933 /nfs/dbraw/zinc/30/19/33/526301933.db2.gz KZQPIKZKCVGCPM-FQEVSTJZSA-N 1 0 495.693 3.937 50 0 JHAARO O=C(CN(CC[NH+]1CCCC1)C(=O)C1CC1)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000036121293 526696072 /nfs/dbraw/zinc/69/60/72/526696072.db2.gz BUWPKOBRVIZFRO-HSZRJFAPSA-N 1 0 485.625 3.726 50 0 JHAARO O=C(c1ccc(N2CCC([NH2+]CCc3ccc(C(F)(F)F)cc3)CC2)cc1)N1CCOCC1 ZINC000012244195 526698163 /nfs/dbraw/zinc/69/81/63/526698163.db2.gz MBQJQHXLPBCWML-UHFFFAOYSA-N 1 0 461.528 3.979 50 0 JHAARO O=C(Nc1ccccc1F)c1nnc(COc2ccc(C(=O)NCC[NH+]3CCCCC3)cc2)s1 ZINC000033114318 527423217 /nfs/dbraw/zinc/42/32/17/527423217.db2.gz DACPNYIXCLRFNQ-UHFFFAOYSA-N 1 0 483.569 3.724 50 0 JHAARO O[C@@H](Cn1c2ccc(Br)cc2c2cc(Br)ccc21)CN1CC[NH2+]CC1 ZINC000019535059 527664603 /nfs/dbraw/zinc/66/46/03/527664603.db2.gz KUUJEXLRLIPQQJ-OAHLLOKOSA-N 1 0 467.205 3.586 50 0 in-vitro JHAARO O=C(NCCC[NH+]1CCCCCC1)c1cccc(CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)c1 ZINC000035459422 527665451 /nfs/dbraw/zinc/66/54/51/527665451.db2.gz OHVMXQIEWURCGS-AREMUKBSSA-N 1 0 488.632 3.834 50 0 JHAARO O=C(NCCCN1CC[NH+](CCCNC(=O)c2ccc(Cl)s2)CC1)c1ccc(Cl)s1 ZINC000020479925 527666388 /nfs/dbraw/zinc/66/63/88/527666388.db2.gz MDLWCFIEYXURFU-UHFFFAOYSA-N 1 0 489.494 3.674 50 0 JHAARO O[C@@H]1c2cc(Br)cc(Br)c2OCC1(CN1CCCC1)C[NH+]1CCCC1 ZINC000001102035 553908073 /nfs/dbraw/zinc/90/80/73/553908073.db2.gz BJBPAZVHXHHEHX-GOSISDBHSA-N 1 0 474.237 3.815 50 0 JHAARO CC[NH+](CC)CCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccccc2OC)C1=O ZINC000002111715 554050488 /nfs/dbraw/zinc/05/04/88/554050488.db2.gz YORGVAPIXLFCHD-HOFKKMOUSA-N 1 0 474.605 3.593 50 0 biogenic JHAARO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CC[N@@H+]1CCc2ccccc2C1 ZINC000002247470 554112205 /nfs/dbraw/zinc/11/22/05/554112205.db2.gz XODCMPHTNZXQIW-UHFFFAOYSA-N 1 0 451.523 3.749 50 0 JHAARO COc1cc(C[NH2+]CCCN2CCOCC2)cc(I)c1OCc1ccccc1 ZINC000002890416 554409065 /nfs/dbraw/zinc/40/90/65/554409065.db2.gz JRKJCXLBFCLPHF-UHFFFAOYSA-N 1 0 496.389 3.691 50 0 JHAARO CCOc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)NCCC[NH+]2CCC(C)CC2)cc1 ZINC000003670299 554469899 /nfs/dbraw/zinc/46/98/99/554469899.db2.gz ZEJKTENBOZCBFA-AREMUKBSSA-N 1 0 466.582 3.521 50 0 JHAARO COc1cc2c(cc1OC)[C@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@H](c1ccccc1F)N(C)C2=O ZINC000004799403 554481413 /nfs/dbraw/zinc/48/14/13/554481413.db2.gz AEIYJYCUJACQTN-UIOOFZCWSA-N 1 0 497.611 3.992 50 0 JHAARO Cc1oc(-c2ccccc2C)nc1CS(=O)(=O)CC(=O)NCCC[NH+]1[C@@H](C)CCC[C@@H]1C ZINC000006578098 554554102 /nfs/dbraw/zinc/55/41/02/554554102.db2.gz NBXBWBXEBMGWHT-OALUTQOASA-N 1 0 461.628 3.642 50 0 JHAARO COc1ccc(OC)c(CCNC(=O)c2cnn(-c3ccc(C)cc3C)c2C2CC[NH2+]CC2)c1 ZINC000009227505 555000484 /nfs/dbraw/zinc/00/04/84/555000484.db2.gz CRIKIVWLNNSHNU-UHFFFAOYSA-N 1 0 462.594 3.946 50 0 JHAARO CCOc1c(Br)cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1OC ZINC000009249993 555022763 /nfs/dbraw/zinc/02/27/63/555022763.db2.gz BXRKYRMSPPLORP-UHFFFAOYSA-N 1 0 464.389 3.714 50 0 JHAARO C[NH+](C)Cc1ccc(CNS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)cc1 ZINC000009256052 555032602 /nfs/dbraw/zinc/03/26/02/555032602.db2.gz LEZPXPQHRWIKEC-UHFFFAOYSA-N 1 0 495.601 3.640 50 0 JHAARO CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009301066 555074708 /nfs/dbraw/zinc/07/47/08/555074708.db2.gz NIDWPAHWOHQJSO-UHFFFAOYSA-N 1 0 468.019 3.652 50 0 JHAARO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000009391508 555154781 /nfs/dbraw/zinc/15/47/81/555154781.db2.gz OLBZIEQDPRDPNZ-UHFFFAOYSA-N 1 0 493.651 3.587 50 0 JHAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000009457089 555226504 /nfs/dbraw/zinc/22/65/04/555226504.db2.gz QRUSMZSOFMKTMO-UHFFFAOYSA-N 1 0 465.635 3.531 50 0 JHAARO Cc1ccc2sc(N(CC[NH+](C)C)C(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)nc2c1C ZINC000009505645 555290066 /nfs/dbraw/zinc/29/00/66/555290066.db2.gz IRFMADAFIKCWTQ-QGZVFWFLSA-N 1 0 492.692 3.723 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)cc2)CC1 ZINC000009515646 555306825 /nfs/dbraw/zinc/30/68/25/555306825.db2.gz CWAJAGHBIFXLEC-AREMUKBSSA-N 1 0 456.590 3.808 50 0 JHAARO CCOc1ccc(NC(=O)CSc2nc(=O)n(CCC[NH+](CC)CC)c3c2CCC3)cc1 ZINC000009746076 555477955 /nfs/dbraw/zinc/47/79/55/555477955.db2.gz IVWPVXXMEOLUQN-UHFFFAOYSA-N 1 0 458.628 3.593 50 0 JHAARO COc1ccc([C@H](CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)[NH+]2CCCC2)cc1 ZINC000009762413 555487485 /nfs/dbraw/zinc/48/74/85/555487485.db2.gz AZVMOZNVBYBTSF-DEOSSOPVSA-N 1 0 450.583 3.892 50 0 JHAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 ZINC000019834714 555506258 /nfs/dbraw/zinc/50/62/58/555506258.db2.gz KRWREBAAFPJYRW-UHFFFAOYSA-N 1 0 454.618 3.742 50 0 JHAARO Cc1cc(C)n(CCc2nc3c4ccccc4nc(N4CC[NH+](C5CCCCC5)CC4)n3n2)n1 ZINC000009831096 555532435 /nfs/dbraw/zinc/53/24/35/555532435.db2.gz HNXNSCMSKYAKRO-UHFFFAOYSA-N 1 0 458.614 3.788 50 0 JHAARO CCc1ccc(OCCOC[C@@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000019938643 555556897 /nfs/dbraw/zinc/55/68/97/555556897.db2.gz KKKQZAIYKRXHMH-QFIPXVFZSA-N 1 0 452.517 3.846 50 0 JHAARO COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000009992446 555587428 /nfs/dbraw/zinc/58/74/28/555587428.db2.gz WMKKNLCJABIYMX-UHFFFAOYSA-N 1 0 451.596 3.919 50 0 JHAARO CCC[NH+]1CCN(C(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)CC1 ZINC000020104402 555636831 /nfs/dbraw/zinc/63/68/31/555636831.db2.gz KLOOVIVKNGSCHN-AOYPEHQESA-N 1 0 465.594 3.742 50 0 JHAARO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@H]1c1ccccc1)c1ccc(F)cc1 ZINC000013941631 555652424 /nfs/dbraw/zinc/65/24/24/555652424.db2.gz YMLZDZLQTCUCOO-ZCEBDVNOSA-O 1 0 467.318 3.604 50 0 JHAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)N4CCCC[C@H]4C)ccc3n2)CC1 ZINC000020136374 555660741 /nfs/dbraw/zinc/66/07/41/555660741.db2.gz YSXFWIJYWAEANK-HXUWFJFHSA-N 1 0 451.615 3.805 50 0 JHAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)N4CCC[C@H](C)C4)ccc3n2)CC1 ZINC000020136408 555660753 /nfs/dbraw/zinc/66/07/53/555660753.db2.gz PWXCJUBDWNDWIF-IBGZPJMESA-N 1 0 451.615 3.662 50 0 JHAARO CCOC(=O)C1CCN(C(=S)Nc2ccc3nc(N4CC[NH+](CC)CC4)cc(C)c3c2)CC1 ZINC000020153498 555672743 /nfs/dbraw/zinc/67/27/43/555672743.db2.gz HCDQAEUJPLBQDJ-UHFFFAOYSA-N 1 0 469.655 3.657 50 0 JHAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000014022178 555673389 /nfs/dbraw/zinc/67/33/89/555673389.db2.gz SIXQHZPRXVDRBV-UHFFFAOYSA-N 1 0 495.689 3.747 50 0 JHAARO O=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N1CCC(Cc2ccccc2)CC1 ZINC000014077561 555680764 /nfs/dbraw/zinc/68/07/64/555680764.db2.gz YLJYKVYTMLPKOL-UHFFFAOYSA-N 1 0 463.578 3.547 50 0 JHAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000014165099 555718078 /nfs/dbraw/zinc/71/80/78/555718078.db2.gz AGMAKNGMJUZLAG-BJKOFHAPSA-N 1 0 471.557 3.830 50 0 JHAARO Cn1nc(-c2ccccc2F)c2cc(C(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)sc21 ZINC000020237897 555732158 /nfs/dbraw/zinc/73/21/58/555732158.db2.gz QUCQSPBIZPROGY-UHFFFAOYSA-N 1 0 477.609 3.989 50 0 JHAARO COc1ccc(NC(=O)COc2ccc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)cc2OC)cc1 ZINC000010815411 555741801 /nfs/dbraw/zinc/74/18/01/555741801.db2.gz LOTMSOJBBODURZ-UHFFFAOYSA-N 1 0 469.582 3.760 50 0 JHAARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1 ZINC000020280426 555751186 /nfs/dbraw/zinc/75/11/86/555751186.db2.gz OXQGUJBQQFULOH-UHFFFAOYSA-N 1 0 479.577 3.835 50 0 JHAARO CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC[NH+]2CCCCC2)cc1 ZINC000020310826 555769592 /nfs/dbraw/zinc/76/95/92/555769592.db2.gz FOQNBCJLXWDLCX-UHFFFAOYSA-N 1 0 464.591 3.816 50 0 JHAARO Cc1ccc(NC(=O)[C@H](c2ccccc2)[N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1Cl ZINC000014333586 555794934 /nfs/dbraw/zinc/79/49/34/555794934.db2.gz ZFHFXSKMMNJPBL-OFNKIYASSA-N 1 0 455.986 3.899 50 0 JHAARO Cc1ccc(C(=O)Nc2ccc3c(c2)nc(CC[NH+]2CCN(c4ccccn4)CC2)n3C)cc1 ZINC000020533627 555805245 /nfs/dbraw/zinc/80/52/45/555805245.db2.gz FTSFDSITOBONHC-UHFFFAOYSA-N 1 0 454.578 3.894 50 0 JHAARO CCN1CCN(C(=O)c2ccc(N3CCC([N@@H+]4CCOc5ccc(Cl)cc5C4)CC3)cc2)CC1 ZINC000011782788 555813773 /nfs/dbraw/zinc/81/37/73/555813773.db2.gz YGXZAEFGDBVTIK-UHFFFAOYSA-N 1 0 483.056 3.981 50 0 JHAARO O=C(Cc1ccccc1)NCc1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000011783144 555814028 /nfs/dbraw/zinc/81/40/28/555814028.db2.gz QSBVARXUAXVPES-UHFFFAOYSA-N 1 0 451.574 3.862 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc32)CC1 ZINC000020564181 555817089 /nfs/dbraw/zinc/81/70/89/555817089.db2.gz QJTFDRVPMUIZSR-UHFFFAOYSA-N 1 0 477.657 3.887 50 0 JHAARO CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1ccc(C(F)(F)F)cc1)C2 ZINC000014534171 555822534 /nfs/dbraw/zinc/82/25/34/555822534.db2.gz DNNGXAHZKKCTSG-LJQANCHMSA-N 1 0 464.532 3.677 50 0 JHAARO CCc1nc2cc(C(=O)N(C)CC[NH+](CC)CC)cc(NC(=O)c3ccccc3OC)c2n1C ZINC000011789080 555823930 /nfs/dbraw/zinc/82/39/30/555823930.db2.gz HAQACQGYBSZWGL-UHFFFAOYSA-N 1 0 465.598 3.810 50 0 JHAARO CC(C)C1=NO[C@H](C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CC[NH+]3CCCCC3)C2)C1 ZINC000014537309 555826672 /nfs/dbraw/zinc/82/66/72/555826672.db2.gz AXGIHUMTZXUKHF-SANMLTNESA-N 1 0 494.611 3.826 50 0 JHAARO CC[N@H+](CCCNC(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O)Cc1ccccc1 ZINC000020574643 555829197 /nfs/dbraw/zinc/82/91/97/555829197.db2.gz UXEYIBZQPMJUIZ-UHFFFAOYSA-N 1 0 477.540 3.609 50 0 JHAARO C[C@@H]1CCC[N@H+](Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N2CCOCC2)C1 ZINC000011841572 555834158 /nfs/dbraw/zinc/83/41/58/555834158.db2.gz SGOXLJSSMFTDHY-LJQANCHMSA-N 1 0 452.551 3.552 50 0 JHAARO CCOc1ccccc1C[N@H+]1CCc2nnc([C@@H](CC(C)C)NC(=O)c3ccco3)n2CC1 ZINC000020600200 555841810 /nfs/dbraw/zinc/84/18/10/555841810.db2.gz BUACNXXSSFPFFM-HXUWFJFHSA-N 1 0 451.571 3.845 50 0 JHAARO CSc1ccc(CN2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[N@H+](C)CC2)cc1 ZINC000014992604 555842287 /nfs/dbraw/zinc/84/22/87/555842287.db2.gz SHZBNSQYWUITJP-PKTZIBPZSA-N 1 0 485.723 3.715 50 0 JHAARO Cc1ncsc1CCC(=O)NCc1nc(-c2cccc(NC(=O)[C@H]3CCC[N@@H+](C)C3)c2)oc1C ZINC000015003093 555848298 /nfs/dbraw/zinc/84/82/98/555848298.db2.gz ONJWXVXBPXOGBJ-IBGZPJMESA-N 1 0 481.622 3.944 50 0 JHAARO CCOC(=O)c1csc(CC[NH2+][C@@H]2CCc3c(sc4ncn(C5CCCC5)c(=O)c34)C2)n1 ZINC000015009227 555853387 /nfs/dbraw/zinc/85/33/87/555853387.db2.gz ZURZRJPCKWCSTI-CQSZACIVSA-N 1 0 472.636 3.896 50 0 JHAARO CC1=C(CC[N@H+]2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)C(C)(C)CCC1 ZINC000011908904 555855533 /nfs/dbraw/zinc/85/55/33/555855533.db2.gz OBTNSVHWQRWDFI-UHFFFAOYSA-N 1 0 465.642 3.791 50 0 JHAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc(OC)cc4)c3)cc2)CC1 ZINC000011950424 555869882 /nfs/dbraw/zinc/86/98/82/555869882.db2.gz HKJJOGSZUFNICT-UHFFFAOYSA-N 1 0 494.617 3.890 50 0 JHAARO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(Cc3ccc(C(C)C)cc3)C2)nn1 ZINC000011970049 555873246 /nfs/dbraw/zinc/87/32/46/555873246.db2.gz ZXRPCWCIOSRWIC-NOZRDPDXSA-N 1 0 493.583 3.502 50 0 JHAARO CCCn1cc(C[NH+]2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)c(C)n1 ZINC000012026332 555886008 /nfs/dbraw/zinc/88/60/08/555886008.db2.gz JAKKQGDBFVISQG-DEOSSOPVSA-N 1 0 450.587 3.961 50 0 JHAARO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2COC)C1 ZINC000012078461 555902413 /nfs/dbraw/zinc/90/24/13/555902413.db2.gz JYZTTYYXHYBWBO-OAQYLSRUSA-N 1 0 474.609 3.521 50 0 JHAARO CCOc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc21 ZINC000012140982 555920457 /nfs/dbraw/zinc/92/04/57/555920457.db2.gz AGTZATNYNAXABN-UHFFFAOYSA-N 1 0 490.651 3.544 50 0 JHAARO COc1ccccc1CCNC(=O)[C@@H]1CC12CC[NH+](Cc1cnn(-c3ccccc3OC)c1)CC2 ZINC000012156787 555928666 /nfs/dbraw/zinc/92/86/66/555928666.db2.gz DISPJCUTWISQNI-QHCPKHFHSA-N 1 0 474.605 3.851 50 0 JHAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2cc3ccc(F)cc3n(Cc3ccccn3)c2=O)C1 ZINC000012209850 555942651 /nfs/dbraw/zinc/94/26/51/555942651.db2.gz KWCIGFNRAFNCHF-HXUWFJFHSA-N 1 0 450.558 3.664 50 0 JHAARO O=C(Cc1ccccc1)NCc1nnc2n1CC[N@@H+](CC(c1ccccc1)c1ccccc1)CC2 ZINC000012211571 555942936 /nfs/dbraw/zinc/94/29/36/555942936.db2.gz DCFZZQSMYYOBLX-UHFFFAOYSA-N 1 0 465.601 3.827 50 0 JHAARO C[N@H+](CCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)C1CCCCC1 ZINC000015722296 555956776 /nfs/dbraw/zinc/95/67/76/555956776.db2.gz QOYXANRQFZYRSO-UHFFFAOYSA-N 1 0 488.698 3.977 50 0 JHAARO Cc1oc2nc(C)nc(N3CCOCC3)c2c1C(=O)NCC1CC[NH+](Cc2ccc(C)cc2)CC1 ZINC000015727877 555967060 /nfs/dbraw/zinc/96/70/60/555967060.db2.gz RTLMRMDZIOIWHB-UHFFFAOYSA-N 1 0 477.609 3.627 50 0 JHAARO CC[N@H+](CCCNC(=O)[C@@H]1CCCN(c2nnc(-n3cccc3)s2)C1)Cc1ccccc1 ZINC000015728125 555967928 /nfs/dbraw/zinc/96/79/28/555967928.db2.gz JQHQMYVIUNXSSO-OAQYLSRUSA-N 1 0 452.628 3.574 50 0 JHAARO C[C@H]1CSc2ccc(S(=O)(=O)N3CCC(C[N@@H+]4CCc5ccccc5C4)CC3)cc2NC1=O ZINC000015731205 555974397 /nfs/dbraw/zinc/97/43/97/555974397.db2.gz XYEFONSKVIIMJQ-SFHVURJKSA-N 1 0 485.675 3.826 50 0 JHAARO Cc1ccc(C[NH+]2CCC(CNS(=O)(=O)c3ccc4c(c3)NC(=O)CCS4)CC2)cc1 ZINC000015732071 555975643 /nfs/dbraw/zinc/97/56/43/555975643.db2.gz XQMZPOFCVNGLOT-UHFFFAOYSA-N 1 0 459.637 3.620 50 0 JHAARO COCc1c(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)cnn1-c1ncc(C)c(-c2cccs2)n1 ZINC000012456039 555981662 /nfs/dbraw/zinc/98/16/62/555981662.db2.gz HIYFSVWDAGTTHS-HXUWFJFHSA-N 1 0 488.617 3.850 50 0 JHAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)C3CCN(c4nc5cccnc5s4)CC3)C[C@H]2C)c1 ZINC000015770303 555988710 /nfs/dbraw/zinc/98/87/10/555988710.db2.gz JQEHARRYNQKTFZ-OAQYLSRUSA-N 1 0 492.693 3.933 50 0 JHAARO C[NH+](C)Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 ZINC000012521064 555991801 /nfs/dbraw/zinc/99/18/01/555991801.db2.gz UGXRVWKJZLEYTG-UHFFFAOYSA-N 1 0 495.601 3.640 50 0 JHAARO COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)c2)cc1 ZINC000012536014 556009025 /nfs/dbraw/zinc/00/90/25/556009025.db2.gz QJLHFFBYELZWDE-QHCPKHFHSA-N 1 0 453.564 3.529 50 0 JHAARO C[C@@H](C(=O)N(C)CC1CC[NH+](CCc2ccc(F)cc2)CC1)c1n[nH]c(=O)c2ccccc21 ZINC000023153466 556024021 /nfs/dbraw/zinc/02/40/21/556024021.db2.gz NRZCQULOTIMUBB-GOSISDBHSA-N 1 0 450.558 3.579 50 0 JHAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)[NH+](C)C)cc1 ZINC000012557025 556043749 /nfs/dbraw/zinc/04/37/49/556043749.db2.gz XRAOHCJZJZKLLD-DEOSSOPVSA-N 1 0 467.591 3.837 50 0 JHAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCC[C@@H](C)[NH+]4CCCC4)CC3)[nH]c2c1 ZINC000015868716 556046415 /nfs/dbraw/zinc/04/64/15/556046415.db2.gz FPOXOTAJCUFKRS-RTBURBONSA-N 1 0 454.615 3.655 50 0 JHAARO COc1cc(C(=O)NC(=S)N[C@@H](C)[C@H](c2cccs2)[NH+]2CCCC2)cc(OC)c1OC ZINC000012561698 556055198 /nfs/dbraw/zinc/05/51/98/556055198.db2.gz ZWMFFHVASFZAJB-IFXJQAMLSA-N 1 0 463.625 3.604 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015959272 556091082 /nfs/dbraw/zinc/09/10/82/556091082.db2.gz FKJSGNLOBVBLTD-ZASNTINBSA-N 1 0 479.580 3.509 50 0 biogenic JHAARO O=C1Nc2c(cccc2Cl)[C@@]12[NH2+][C@@H](Cc1ccccc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015967621 556093710 /nfs/dbraw/zinc/09/37/10/556093710.db2.gz PNXBTSJDAGGTCW-KYALDGGBSA-N 1 0 485.971 3.546 50 0 biogenic JHAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015968564 556094489 /nfs/dbraw/zinc/09/44/89/556094489.db2.gz YMHOBMDDUHXZBH-MVPDCNEZSA-N 1 0 499.998 3.854 50 0 biogenic JHAARO Cc1ccc(-n2c(CCC(=O)NCC3([NH+]4CCOCC4)CCCCC3)nc3ccccc3c2=O)cc1 ZINC000023872975 556095880 /nfs/dbraw/zinc/09/58/80/556095880.db2.gz BXSKYJKDHVJPPL-UHFFFAOYSA-N 1 0 488.632 3.778 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016013044 556112135 /nfs/dbraw/zinc/11/21/35/556112135.db2.gz HGAQSMIQMSBWGD-UGCAPWQASA-N 1 0 494.389 3.751 50 0 JHAARO CSCC[C@@H]1[NH2+][C@@]2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@@H]21 ZINC000016020885 556113375 /nfs/dbraw/zinc/11/33/75/556113375.db2.gz RWLMVTDXBKNRST-UAKAABGRSA-N 1 0 476.042 3.845 50 0 JHAARO CC(C)C[N@@H+]1CCO[C@H](CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)C1 ZINC000024294175 556128514 /nfs/dbraw/zinc/12/85/14/556128514.db2.gz KWUIHDJTUUPURB-IRXDYDNUSA-N 1 0 463.669 3.575 50 0 JHAARO CCCS(=O)(=O)Nc1cccc(C(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCCC2)c1 ZINC000024836585 556159245 /nfs/dbraw/zinc/15/92/45/556159245.db2.gz YDFKCHVTRGMATN-HSZRJFAPSA-N 1 0 459.612 3.804 50 0 JHAARO C[N@H+](CCCNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)Cc1ccccc1 ZINC000018091371 556286620 /nfs/dbraw/zinc/28/66/20/556286620.db2.gz BNQNXSQASWWNRI-UHFFFAOYSA-N 1 0 497.583 3.744 50 0 JHAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)CC1 ZINC000029022936 556345325 /nfs/dbraw/zinc/34/53/25/556345325.db2.gz AWBRCMPXDHCOQQ-UHFFFAOYSA-N 1 0 469.029 3.902 50 0 JHAARO C[NH+]1CCN(C[C@H](O)COc2ccc3c(c2)occ(Oc2ccc(C(C)(C)C)cc2)c3=O)CC1 ZINC000019367238 556346231 /nfs/dbraw/zinc/34/62/31/556346231.db2.gz PKPJTJQUJNYLTA-FQEVSTJZSA-N 1 0 466.578 3.870 50 0 JHAARO CCOc1cc(C[NH2+]C[C@@H](Cc2ccccc2)N(CC)CC)ccc1O[C@H](C)C(=O)N(C)C ZINC000030902911 556387790 /nfs/dbraw/zinc/38/77/90/556387790.db2.gz YAXBBGQWVRKGLH-ZJSXRUAMSA-N 1 0 455.643 3.984 50 0 JHAARO COCCNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2cccc(Oc3ccccc3)c2)CN1Cc1ccccc1 ZINC000032523768 556443975 /nfs/dbraw/zinc/44/39/75/556443975.db2.gz FGTCTWLOBJGYHF-SQHAQQRYSA-N 1 0 459.590 3.974 50 0 JHAARO CNC(=O)[C@@H]1C[C@H]([NH2+]Cc2ccc(-c3ccccc3)cc2)CN1Cc1cccc(OC)c1OC ZINC000032541491 556444217 /nfs/dbraw/zinc/44/42/17/556444217.db2.gz ZLWZBRQUSBCGSQ-DQEYMECFSA-N 1 0 459.590 3.850 50 0 JHAARO CC(C)N1C[C@H]([NH2+]Cc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 ZINC000032587267 556447171 /nfs/dbraw/zinc/44/71/71/556447171.db2.gz SDIYKSZVAROOTE-RTWAWAEBSA-N 1 0 477.527 3.734 50 0 JHAARO CC1CC[NH+]([C@H](CNC(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)c2cccs2)CC1 ZINC000032889558 556523757 /nfs/dbraw/zinc/52/37/57/556523757.db2.gz DEBFOLQXMIPQQA-JOCHJYFZSA-N 1 0 490.695 3.674 50 0 JHAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C[N@@H+](C)C2CCCCC2)C1 ZINC000032916137 556540012 /nfs/dbraw/zinc/54/00/12/556540012.db2.gz VFXGDGLUTHSHLA-OAQYLSRUSA-N 1 0 487.670 3.830 50 0 JHAARO COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000008601352 562945688 /nfs/dbraw/zinc/94/56/88/562945688.db2.gz KIGLQGYAVBZEDA-OAQYLSRUSA-N 1 0 456.926 3.961 50 0 JHAARO CCC[NH+](CCC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1ccc(F)cc1 ZINC000008680318 562950868 /nfs/dbraw/zinc/95/08/68/562950868.db2.gz XIFJJEKVRHAMLU-LOSJGSFVSA-N 1 0 469.601 3.991 50 0 JHAARO O=C(CSc1nnc(C(=O)Nc2ccc(F)cc2)s1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000033011637 569617187 /nfs/dbraw/zinc/61/71/87/569617187.db2.gz DBJWSVPCNAQJEW-UHFFFAOYSA-N 1 0 485.610 3.802 50 0 JHAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2cccc(Cn3c(=O)c4cccn4c4cccnc43)c2)C1 ZINC000033018558 569618323 /nfs/dbraw/zinc/61/83/23/569618323.db2.gz PJBBCFUIIKQOLL-FQEVSTJZSA-N 1 0 457.578 3.549 50 0 JHAARO COc1ccc2c(c1)c(C[NH+]1CCC(C(=O)NCc3cc(OC)ccc3OC)CC1)cn2C ZINC000064669681 569623740 /nfs/dbraw/zinc/62/37/40/569623740.db2.gz CMUNUOQXADKISB-UHFFFAOYSA-N 1 0 451.567 3.733 50 0 JHAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@H]1CCCN(c2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)C1 ZINC000064775782 569627743 /nfs/dbraw/zinc/62/77/43/569627743.db2.gz IGSFJMXUABLDNA-DNQXCXABSA-N 1 0 487.648 3.570 50 0 JHAARO CC[C@H](C(=O)N[C@@H](CC)C[N@H+](C)Cc1ccccc1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839510 569637296 /nfs/dbraw/zinc/63/72/96/569637296.db2.gz AAADDBJELVCHDF-NZQKXSOJSA-N 1 0 459.594 3.866 50 0 JHAARO O=C(NCC[NH+]1CCCC1)[C@@H]1CCCN(c2ccc(Sc3ccc(Br)cc3)nn2)C1 ZINC000064860296 569639535 /nfs/dbraw/zinc/63/95/35/569639535.db2.gz NADSVTPBIVYNIJ-QGZVFWFLSA-N 1 0 490.471 3.819 50 0 JHAARO Cc1c(C(=O)NCC2CC[NH+](Cc3ccccc3F)CC2)cccc1-n1nnc2cccnc21 ZINC000064925864 569646585 /nfs/dbraw/zinc/64/65/85/569646585.db2.gz RTSQVFLFOXWLLP-UHFFFAOYSA-N 1 0 458.541 3.905 50 0 JHAARO C[C@H](CCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)[NH+]1CCCCCC1 ZINC000065062060 569655658 /nfs/dbraw/zinc/65/56/58/569655658.db2.gz BVCYZPZORIFDPC-QGZVFWFLSA-N 1 0 476.108 3.963 50 0 JHAARO C[C@H](C(=O)NCC[N@H+](C)Cc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062296 569655751 /nfs/dbraw/zinc/65/57/51/569655751.db2.gz PVNBZOMCZFGKPU-KRWDZBQOSA-N 1 0 484.087 3.687 50 0 JHAARO Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(C(F)(F)F)cc2)cc1C ZINC000065074823 569657485 /nfs/dbraw/zinc/65/74/85/569657485.db2.gz UUMHBNKHGAOXSZ-UHFFFAOYSA-N 1 0 494.583 3.637 50 0 biogenic JHAARO CC[NH+]1CCN(c2c(CN(CCOC)C(=O)C3CCCC3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831849 569664308 /nfs/dbraw/zinc/66/43/08/569664308.db2.gz VFDLBMIBDLHAQS-UHFFFAOYSA-N 1 0 471.621 3.627 50 0 JHAARO O=C(NCC[NH+]1CCCCC1)[C@H]1COC2(CCCCC2)N1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000034920611 569672249 /nfs/dbraw/zinc/67/22/49/569672249.db2.gz BBRIMFIDRHPDPF-HXUWFJFHSA-N 1 0 467.532 3.809 50 0 JHAARO C[NH+](C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Cc1ccc(F)cc1 ZINC000034921497 569672405 /nfs/dbraw/zinc/67/24/05/569672405.db2.gz MWNLCXRLHWZKQZ-UHFFFAOYSA-N 1 0 488.556 3.865 50 0 JHAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035224432 569678495 /nfs/dbraw/zinc/67/84/95/569678495.db2.gz VGEHIZAWOWIWDW-CROMWVBPSA-N 1 0 456.329 3.733 50 0 JHAARO Cc1ccc(C[NH+]2CCC(CNC(=O)c3ccc(CN4c5ccnn5CCC4=O)cc3)CC2)cc1 ZINC000035373747 569683835 /nfs/dbraw/zinc/68/38/35/569683835.db2.gz DDRAMFIHKXSIKZ-UHFFFAOYSA-N 1 0 471.605 3.770 50 0 JHAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3c2cccc3C)cc1 ZINC000035375649 569684550 /nfs/dbraw/zinc/68/45/50/569684550.db2.gz OZXUELISYIIBOP-YDXRHMNESA-N 1 0 490.563 3.952 50 0 JHAARO CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)c2)CC1 ZINC000067602085 569688739 /nfs/dbraw/zinc/68/87/39/569688739.db2.gz IESHDJKUXNNYMQ-UHFFFAOYSA-N 1 0 491.057 3.765 50 0 JHAARO COc1cc(NC(=O)N2CCC(CC(=O)NCCC[N@@H+]3CCC[C@H](C)C3)CC2)cc(OC)c1OC ZINC000035399186 569689647 /nfs/dbraw/zinc/68/96/47/569689647.db2.gz MKKUWLUEPMIYRQ-IBGZPJMESA-N 1 0 490.645 3.585 50 0 JHAARO COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)C[N@@H+]2CCC[C@H](C(N)=O)C2)cc1 ZINC000035414060 569691993 /nfs/dbraw/zinc/69/19/93/569691993.db2.gz WTEJSSCINYOOLW-JYFHCDHNSA-N 1 0 470.573 3.723 50 0 JHAARO NC(=O)C1CC[NH+](Cc2cccc(NC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000068744795 569692029 /nfs/dbraw/zinc/69/20/29/569692029.db2.gz MIIMVWVHUVQZBW-ZSBIDBKNSA-N 1 0 492.664 3.530 50 0 JHAARO C[NH+](C)CCN1C[C@@H](C(=O)N2CCC(c3c[nH]c4ccccc43)(c3c[nH]c4ccccc43)CC2)CC1=O ZINC000085392677 569709902 /nfs/dbraw/zinc/70/99/02/569709902.db2.gz DWRHFTMIVWAFBZ-NRFANRHFSA-N 1 0 497.643 3.968 50 0 JHAARO C[NH+](C)CCN1C[C@H](C(=O)N2CCC(c3c[nH]c4ccccc43)(c3c[nH]c4ccccc43)CC2)CC1=O ZINC000085392674 569709992 /nfs/dbraw/zinc/70/99/92/569709992.db2.gz DWRHFTMIVWAFBZ-OAQYLSRUSA-N 1 0 497.643 3.968 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000035833251 569713142 /nfs/dbraw/zinc/71/31/42/569713142.db2.gz SQMDTXRIWXMHHW-HSGJQSDISA-N 1 0 494.389 3.603 50 0 JHAARO COc1ccccc1CCNC(=O)[C@H]1Cc2ccccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000035870526 569718215 /nfs/dbraw/zinc/71/82/15/569718215.db2.gz HAVGVGQSESOEKU-AHKZPQOWSA-N 1 0 455.602 3.917 50 0 JHAARO CC[NH+](CC)[C@H](CNC(=O)C1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1)c1ccccc1 ZINC000096578930 569741678 /nfs/dbraw/zinc/74/16/78/569741678.db2.gz UHNJEKHZRIKANO-CRMANMIKSA-N 1 0 469.651 3.898 50 0 JHAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccc(OC)cc3OC)C[C@@H]2c2ccccc2Cl)CC1 ZINC000036341025 569764099 /nfs/dbraw/zinc/76/40/99/569764099.db2.gz NRMMHLMEBLYBCO-HSZRJFAPSA-N 1 0 471.001 3.672 50 0 JHAARO C[NH+](C)CCN(Cc1ccccc1OS(=O)(=O)c1ccc(F)cc1)C(=O)CC(C)(C)C ZINC000037400203 569787996 /nfs/dbraw/zinc/78/79/96/569787996.db2.gz FBOJBVDPWFQGLM-UHFFFAOYSA-N 1 0 450.576 3.920 50 0 JHAARO COc1cccc(C[N@H+](C)CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 ZINC000040024989 569814275 /nfs/dbraw/zinc/81/42/75/569814275.db2.gz FZHYPZDXFPHMLR-UHFFFAOYSA-N 1 0 466.003 3.594 50 0 JHAARO CC[NH+](CC)CCn1cc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)cn1 ZINC000040151721 569820041 /nfs/dbraw/zinc/82/00/41/569820041.db2.gz NXSUKTFJQFKCAF-UHFFFAOYSA-N 1 0 469.611 3.895 50 0 JHAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C/C=C\c3ccccc3)C2=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000103002095 569831476 /nfs/dbraw/zinc/83/14/76/569831476.db2.gz OURVWVSOGZDWRJ-NESWWAQRSA-N 1 0 477.564 3.735 50 0 JHAARO CCC1=C(C(=O)OC)[C@@H](c2cccc(C)c2)N2C(CC(=O)N3CCC[N@H+](C)CC3)=CSC2=N1 ZINC000103297327 569834377 /nfs/dbraw/zinc/83/43/77/569834377.db2.gz UZSVVWXAJHBZFP-HSZRJFAPSA-N 1 0 468.623 3.687 50 0 JHAARO CC(C)(C)OC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000104983807 569848238 /nfs/dbraw/zinc/84/82/38/569848238.db2.gz FGCUDRVXLXAHGF-NHCUHLMSSA-N 1 0 458.530 3.726 50 0 JHAARO O[C@H](COCc1ccco1)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000104985286 569848739 /nfs/dbraw/zinc/84/87/39/569848739.db2.gz HSBOTZBDTAASGI-JTHBVZDNSA-N 1 0 482.508 3.720 50 0 JHAARO CCN(CC)S(=O)(=O)c1ccc([C@H](C)[NH2+]CC(=O)N(Cc2ccco2)CC(F)(F)F)cc1 ZINC000049580928 569849097 /nfs/dbraw/zinc/84/90/97/569849097.db2.gz ZBSQBRDHXFXMRD-INIZCTEOSA-N 1 0 475.533 3.552 50 0 JHAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@H](O)COC(C)C ZINC000105004910 569849882 /nfs/dbraw/zinc/84/98/82/569849882.db2.gz IAPHRFVREFQWFG-RBBKRZOGSA-N 1 0 460.640 3.669 50 0 JHAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)cc1 ZINC000106378267 569854172 /nfs/dbraw/zinc/85/41/72/569854172.db2.gz MIESAWWGTXONOP-LVXARBLLSA-N 1 0 488.632 3.832 50 0 JHAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000107176340 569856282 /nfs/dbraw/zinc/85/62/82/569856282.db2.gz WYVDJKTXZNTTHU-FZVPRWPTSA-N 1 0 451.526 3.888 50 0 JHAARO O=C(Cc1ccc(F)cc1)N1CCC[C@H](C(=O)NC[C@@H]2CCCC[N@@H+]2Cc2ccccc2)C1 ZINC000107345272 569856410 /nfs/dbraw/zinc/85/64/10/569856410.db2.gz OOUGEVGPMSIISH-ZCYQVOJMSA-N 1 0 451.586 3.778 50 0 JHAARO O=C(Cn1cnc2ccc(Br)cc2c1=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000107545209 569856499 /nfs/dbraw/zinc/85/64/99/569856499.db2.gz IORDOGGOTYJPAX-UHFFFAOYSA-N 1 0 489.801 3.593 50 0 JHAARO O=C(NCC1CC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12 ZINC000169681914 569870969 /nfs/dbraw/zinc/87/09/69/569870969.db2.gz QKPRARAMHIBNDS-VWNXMTODSA-N 1 0 473.539 3.974 50 0 JHAARO COc1ccc([C@@H]2CCCCCN2CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000229948518 570042683 /nfs/dbraw/zinc/04/26/83/570042683.db2.gz YSMBZHCRNYPMHX-NBGIEHNGSA-N 1 0 451.523 3.766 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1ccc(F)cc1 ZINC000230066281 570044267 /nfs/dbraw/zinc/04/42/67/570044267.db2.gz PROMUXVWVGRHOH-DQEYMECFSA-N 1 0 469.601 3.991 50 0 JHAARO CCCC[N@H+](CC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1 ZINC000230071016 570044434 /nfs/dbraw/zinc/04/44/34/570044434.db2.gz QBKDHDIUCUFQQE-GOTSBHOMSA-N 1 0 473.639 3.914 50 0 JHAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@@H](C(=O)NCc1cccnc1)C2 ZINC000230128901 570045250 /nfs/dbraw/zinc/04/52/50/570045250.db2.gz CWDWMDFIPFJFAE-AHWVRZQESA-N 1 0 477.008 3.923 50 0 JHAARO CC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000245281328 570062307 /nfs/dbraw/zinc/06/23/07/570062307.db2.gz XFQRBOPEFVRNJL-NZQKXSOJSA-N 1 0 460.640 3.671 50 0 JHAARO CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000245310101 570063239 /nfs/dbraw/zinc/06/32/39/570063239.db2.gz HSCWGSTVJAMWGR-ODAXIHTASA-N 1 0 458.514 3.588 50 0 JHAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000245328579 570065914 /nfs/dbraw/zinc/06/59/14/570065914.db2.gz VJQHKCKUOBNWGP-KCOOYEKVSA-N 1 0 469.463 3.699 50 0 JHAARO COc1cccc(C[N@H+](C[C@@H](O)COC(C)(C)C)C[C@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000247899704 570070794 /nfs/dbraw/zinc/07/07/94/570070794.db2.gz FFABLSSPUXMNPR-IFMALSPDSA-N 1 0 470.566 3.595 50 0 JHAARO CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CC[N@@H+](C)C[C@H]12 ZINC000248157419 570075667 /nfs/dbraw/zinc/07/56/67/570075667.db2.gz WCLPROWZLCLCAL-GMAHTHKFSA-N 1 0 453.384 3.843 50 0 JHAARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000249685119 570078524 /nfs/dbraw/zinc/07/85/24/570078524.db2.gz FHIXKGYRGKAFAC-XHOYROJHSA-N 1 0 469.463 3.551 50 0 JHAARO COc1ccc(OC)c(-c2nc3cc(SC)ccc3cc2C[NH2+][C@H]2CCS(=O)(=O)C2)c1 ZINC000299768738 570175514 /nfs/dbraw/zinc/17/55/14/570175514.db2.gz MBPPYZKOXVRHFU-KRWDZBQOSA-N 1 0 458.605 3.918 50 0 JHAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+]CCN4CC[C@H](c5ccccc5)C4)CC3)cc2)CC1 ZINC000299779361 570176282 /nfs/dbraw/zinc/17/62/82/570176282.db2.gz TYPCIBZBPABGIZ-MHZLTWQESA-N 1 0 489.708 3.512 50 0 JHAARO