smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1C ZINC000002109398 554048984 /nfs/dbraw/zinc/04/89/84/554048984.db2.gz FAHCSUHPPAUHAJ-HZAQMHFWSA-N 2 1 497.639 5.548 50 0 JKAAMP COc1ccc([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@H+]1CCc2cc(OC)c(OC)cc2[C@H]1C ZINC000002109398 554048986 /nfs/dbraw/zinc/04/89/86/554048986.db2.gz FAHCSUHPPAUHAJ-HZAQMHFWSA-N 2 1 497.639 5.548 50 0 JKAAMP O=C(C1CC[NH+](Cc2ccccc2Cl)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000009553946 555350333 /nfs/dbraw/zinc/35/03/33/555350333.db2.gz FLODQLLTYFJOMW-UHFFFAOYSA-N 2 1 488.075 5.486 50 0 JKAAMP CCCC[NH+](CCCC)CCC[NH2+]Cc1ccccc1OCc1ccc(Cl)cc1Cl ZINC000013733409 555605078 /nfs/dbraw/zinc/60/50/78/555605078.db2.gz DKGDEKWHNQMZGE-UHFFFAOYSA-N 2 1 451.482 6.954 50 0 JKAAMP COCC[N@@H+](Cc1ccccn1)[C@H](Cc1ccccc1)C1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012152592 555926635 /nfs/dbraw/zinc/92/66/35/555926635.db2.gz OONQAOBBFTWKAN-WJOKGBTCSA-N 2 1 469.673 5.021 50 0 JKAAMP CC[C@@H]1CCCC[N@H+]1CCCNC(=O)C1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1 ZINC000015944523 556080910 /nfs/dbraw/zinc/08/09/10/556080910.db2.gz ONPSQLVYBKBEGZ-XMMPIXPASA-N 2 1 487.088 5.286 50 0 JKAAMP Cc1ccc(C[N@H+]2C[C@@H](c3cccc(C(F)(F)F)c3)[C@@H](C[NH+]3CCN(c4ccccc4)CC3)C2)o1 ZINC000034723413 569652665 /nfs/dbraw/zinc/65/26/65/569652665.db2.gz OQDYENVDNVDKFF-HOFKKMOUSA-N 2 1 483.578 5.645 50 0 JKAAMP Cc1ccc(C[N@@H+]2C[C@@H](c3cccc(C(F)(F)F)c3)[C@@H](C[NH+]3CCN(c4ccccc4)CC3)C2)o1 ZINC000034723413 569652666 /nfs/dbraw/zinc/65/26/66/569652666.db2.gz OQDYENVDNVDKFF-HOFKKMOUSA-N 2 1 483.578 5.645 50 0 JKAAMP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccc(F)cc1)[C@@H](C)CC ZINC000034836338 569665309 /nfs/dbraw/zinc/66/53/09/569665309.db2.gz AWUFPGKGILXRCV-NRFANRHFSA-N 2 1 481.635 5.265 50 0 JKAAMP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccc(F)cc1)[C@@H](C)CC ZINC000034836338 569665310 /nfs/dbraw/zinc/66/53/10/569665310.db2.gz AWUFPGKGILXRCV-NRFANRHFSA-N 2 1 481.635 5.265 50 0 JKAAMP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1sccc1C)C(C)C ZINC000034836552 569665482 /nfs/dbraw/zinc/66/54/82/569665482.db2.gz MHYPBRGVZWESSA-UHFFFAOYSA-N 2 1 497.728 5.886 50 0 JKAAMP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccccc1)C(C)C ZINC000034836539 569665563 /nfs/dbraw/zinc/66/55/63/569665563.db2.gz XCIDBFRIZWCXRU-UHFFFAOYSA-N 2 1 477.672 5.516 50 0 JKAAMP CC[C@@H](C)[N@@H+](Cc1cccs1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1 ZINC000034836399 569665734 /nfs/dbraw/zinc/66/57/34/569665734.db2.gz NPXSMBUNKNYJAS-HXUWFJFHSA-N 2 1 469.674 5.324 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CC)C[C@@H](C)c1ccccc1 ZINC000034836746 569665913 /nfs/dbraw/zinc/66/59/13/569665913.db2.gz MDTYBSAAIQUVHH-XMMPIXPASA-N 2 1 459.682 5.121 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CC)C[C@@H](C)c1ccccc1 ZINC000034836746 569665914 /nfs/dbraw/zinc/66/59/14/569665914.db2.gz MDTYBSAAIQUVHH-XMMPIXPASA-N 2 1 459.682 5.121 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CC)Cc1ccc(C)cc1C ZINC000034836769 569665994 /nfs/dbraw/zinc/66/59/94/569665994.db2.gz NDTTWXBMILJJQU-UHFFFAOYSA-N 2 1 459.682 5.134 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CC)Cc1ccc(C)cc1C ZINC000034836769 569665995 /nfs/dbraw/zinc/66/59/95/569665995.db2.gz NDTTWXBMILJJQU-UHFFFAOYSA-N 2 1 459.682 5.134 50 0 JKAAMP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccccc1C)C(C)C ZINC000034836837 569666123 /nfs/dbraw/zinc/66/61/23/569666123.db2.gz WOINMPRMDDRPNA-UHFFFAOYSA-N 2 1 459.682 5.296 50 0 JKAAMP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1cccc(C)c1 ZINC000034836911 569666271 /nfs/dbraw/zinc/66/62/71/569666271.db2.gz GOWLNXBTOFEYRT-UHFFFAOYSA-N 2 1 459.682 5.297 50 0 JKAAMP Nc1[nH+]cnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](C[NH+]2CCCC2)C1 ZINC000103588519 569836442 /nfs/dbraw/zinc/83/64/42/569836442.db2.gz LSFLAQVDISHMNB-AFARHQOCSA-N 2 1 453.590 5.306 50 0 in-vitro JKAAMP Cc1ccc(C[N@@H+]2C[C@H](C[NH+]3CCN(c4ccccc4)CC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)o1 ZINC000169679908 569869972 /nfs/dbraw/zinc/86/99/72/569869972.db2.gz OQDYENVDNVDKFF-WNCULLNHSA-N 2 1 483.578 5.645 50 0 JKAAMP Cc1ccc(C[N@H+]2C[C@H](C[NH+]3CCN(c4ccccc4)CC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)o1 ZINC000169679908 569869973 /nfs/dbraw/zinc/86/99/73/569869973.db2.gz OQDYENVDNVDKFF-WNCULLNHSA-N 2 1 483.578 5.645 50 0 JKAAMP ClC1=CC[C@H]2C[NH+](CN(CC[N@@H+]3C[C@H]4CC=C(Cl)C[C@@H]4C3)Cc3ccccc3)C[C@H]2C1 ZINC000253487480 570099869 /nfs/dbraw/zinc/09/98/69/570099869.db2.gz KUGQIPDYEXNCQQ-UEQSERJNSA-N 2 1 460.493 5.375 50 0 JKAAMP ClC1=CC[C@H]2C[N@@H+](CN(CC[NH+]3C[C@H]4CC=C(Cl)C[C@@H]4C3)Cc3ccccc3)C[C@H]2C1 ZINC000253487480 570099870 /nfs/dbraw/zinc/09/98/70/570099870.db2.gz KUGQIPDYEXNCQQ-UEQSERJNSA-N 2 1 460.493 5.375 50 0 JKAAMP ClC1=CC[C@H]2C[N@H+](CN(CC[NH+]3C[C@H]4CC=C(Cl)C[C@@H]4C3)Cc3ccccc3)C[C@H]2C1 ZINC000253487480 570099871 /nfs/dbraw/zinc/09/98/71/570099871.db2.gz KUGQIPDYEXNCQQ-UEQSERJNSA-N 2 1 460.493 5.375 50 0 JKAAMP CC[NH+](CC)CCC[C@H](C)Nc1cc(/C=C/c2ccccc2Cl)[nH+]c2cc(Cl)ccc12 ZINC000003882239 194366693 /nfs/dbraw/zinc/36/66/93/194366693.db2.gz CMLVHSVFSYNMGM-XUDAUXSOSA-N 2 1 456.461 7.634 50 0 in-man JKAAMP C/C(=C\c1ccccc1)C[NH+]1CCC(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000008983432 518444527 /nfs/dbraw/zinc/44/45/27/518444527.db2.gz OBOAMEZEMSQOAF-IMVLJIQESA-N 2 1 493.695 5.736 50 0 JKAAMP COC[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)c4ccccc24)CCO3)C1 ZINC000014970953 522831766 /nfs/dbraw/zinc/83/17/66/522831766.db2.gz NHJKHGPJLGHYPZ-QHCPKHFHSA-N 2 1 460.618 5.101 50 0 JKAAMP COC[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(OC)c4ccccc24)CCO3)C1 ZINC000014970953 522831775 /nfs/dbraw/zinc/83/17/75/522831775.db2.gz NHJKHGPJLGHYPZ-QHCPKHFHSA-N 2 1 460.618 5.101 50 0 JKAAMP COC[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(OC)c4ccccc24)CCO3)C1 ZINC000014970953 522831784 /nfs/dbraw/zinc/83/17/84/522831784.db2.gz NHJKHGPJLGHYPZ-QHCPKHFHSA-N 2 1 460.618 5.101 50 0 JKAAMP COc1ccc([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000033684602 525430792 /nfs/dbraw/zinc/43/07/92/525430792.db2.gz OGINYXKCGXTSFR-XTEPFMGCSA-N 2 1 452.602 5.534 50 0 JKAAMP COc1ccc([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000009435188 555206225 /nfs/dbraw/zinc/20/62/25/555206225.db2.gz OGINYXKCGXTSFR-IXCJQBJRSA-N 2 1 452.602 5.534 50 0 JKAAMP CC[NH+](CC)CCOC(=O)c1ccc(Nc2c3ccc(Cl)cc3[nH+]c3c2CCCC3)cc1 ZINC000009693813 555423317 /nfs/dbraw/zinc/42/33/17/555423317.db2.gz ZBEAQTOLTWWSEX-UHFFFAOYSA-N 2 1 451.998 6.009 50 0 JKAAMP CC[NH+](CC)CCOC(=O)c1ccc(Nc2c3cc(Cl)ccc3[nH+]c3c2CCCC3)cc1 ZINC000009693769 555423338 /nfs/dbraw/zinc/42/33/38/555423338.db2.gz CJYHEKFLNQVZOU-UHFFFAOYSA-N 2 1 451.998 6.009 50 0 JKAAMP CC(C)(c1ccccc1)c1ccc(OC[C@H](O)C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000012537763 556010919 /nfs/dbraw/zinc/01/09/19/556010919.db2.gz SBGMRNAVKRJHLG-MUUNZHRXSA-N 2 1 458.646 5.006 50 0 JKAAMP CC[N@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000015865834 556042397 /nfs/dbraw/zinc/04/23/97/556042397.db2.gz BNNQMDSHVZGNTB-RUZDIDTESA-N 2 1 493.095 5.156 50 0 JKAAMP CC[N@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000015865835 556042447 /nfs/dbraw/zinc/04/24/47/556042447.db2.gz BNNQMDSHVZGNTB-VWLOTQADSA-N 2 1 493.095 5.156 50 0 JKAAMP Cc1ccc(-c2nnc([C@@H](C)[NH2+]Cc3ccccc3-c3ccc(C[NH+]4CCCC4)cc3)o2)cc1 ZINC000025500787 556218418 /nfs/dbraw/zinc/21/84/18/556218418.db2.gz UEWQIRBZDFMDAV-JOCHJYFZSA-N 2 1 452.602 6.159 50 0 JKAAMP ClC1=CC[C@@H]2C[N@@H+](CCN(Cc3ccccc3)C[NH+]3C[C@@H]4CC=C(Cl)C[C@@H]4C3)C[C@@H]2C1 ZINC000019324673 556341195 /nfs/dbraw/zinc/34/11/95/556341195.db2.gz KUGQIPDYEXNCQQ-NAVOZUGXSA-N 2 1 460.493 5.375 50 0 JKAAMP ClC1=CC[C@@H]2C[NH+](CCN(Cc3ccccc3)C[N@@H+]3C[C@@H]4CC=C(Cl)C[C@@H]4C3)C[C@@H]2C1 ZINC000019324673 556341197 /nfs/dbraw/zinc/34/11/97/556341197.db2.gz KUGQIPDYEXNCQQ-NAVOZUGXSA-N 2 1 460.493 5.375 50 0 JKAAMP ClC1=CC[C@@H]2C[NH+](CCN(Cc3ccccc3)C[N@H+]3C[C@@H]4CC=C(Cl)C[C@@H]4C3)C[C@@H]2C1 ZINC000019324673 556341200 /nfs/dbraw/zinc/34/12/00/556341200.db2.gz KUGQIPDYEXNCQQ-NAVOZUGXSA-N 2 1 460.493 5.375 50 0 JKAAMP O=C(C1CC[NH+](Cc2ccc(Cl)cc2)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000008683680 562951830 /nfs/dbraw/zinc/95/18/30/562951830.db2.gz GEVANJBQYBIITO-UHFFFAOYSA-N 2 1 488.075 5.486 50 0 JKAAMP CC[NH+]1CCN(c2c(C[N@H+](Cc3ccsc3)CC(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034835952 569665089 /nfs/dbraw/zinc/66/50/89/569665089.db2.gz RTNKWURXMSJJEK-UHFFFAOYSA-N 2 1 469.674 5.181 50 0 JKAAMP CC[NH+]1CCN(c2c(C[N@@H+](Cc3ccc(C)cc3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836388 569665190 /nfs/dbraw/zinc/66/51/90/569665190.db2.gz RVDMTVKTOQBPHM-UHFFFAOYSA-N 2 1 463.645 5.181 50 0 JKAAMP CC[NH+]1CCN(c2c(C[N@H+](Cc3cccc(OC)c3)CC(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836373 569665326 /nfs/dbraw/zinc/66/53/26/569665326.db2.gz GKWIKLAZWSZADV-UHFFFAOYSA-N 2 1 493.671 5.129 50 0 JKAAMP CC[C@@H](C)[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1)Cc1ccc(C)cc1C ZINC000034836410 569665534 /nfs/dbraw/zinc/66/55/34/569665534.db2.gz RUACSUVOFHMWQL-XMMPIXPASA-N 2 1 491.699 5.879 50 0 JKAAMP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](CC)Cc1ccc(CC)cc1 ZINC000034836601 569665650 /nfs/dbraw/zinc/66/56/50/569665650.db2.gz IOUXLXREGLIUIG-UHFFFAOYSA-N 2 1 491.699 5.690 50 0 JKAAMP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc(C)s1)C(C)C ZINC000034836562 569665665 /nfs/dbraw/zinc/66/56/65/569665665.db2.gz ANASBTGQFYGNQO-UHFFFAOYSA-N 2 1 497.728 5.886 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](C[C@@H](C)c1ccccc1)C1CC1 ZINC000034836679 569665904 /nfs/dbraw/zinc/66/59/04/569665904.db2.gz CUCBDWNYHIYURQ-XMMPIXPASA-N 2 1 471.693 5.263 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](C[C@@H](C)c1ccccc1)C1CC1 ZINC000034836679 569665905 /nfs/dbraw/zinc/66/59/05/569665905.db2.gz CUCBDWNYHIYURQ-XMMPIXPASA-N 2 1 471.693 5.263 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1sccc1C)C(C)C ZINC000034836633 569665975 /nfs/dbraw/zinc/66/59/75/569665975.db2.gz WQAOIONEYDWOBT-UHFFFAOYSA-N 2 1 465.711 5.275 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1sccc1C)C(C)C ZINC000034836633 569665976 /nfs/dbraw/zinc/66/59/76/569665976.db2.gz WQAOIONEYDWOBT-UHFFFAOYSA-N 2 1 465.711 5.275 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1cc(C)ccc1C)C(C)C ZINC000034836658 569666022 /nfs/dbraw/zinc/66/60/22/569666022.db2.gz ITGSHSSVWPVFQO-UHFFFAOYSA-N 2 1 473.709 5.522 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1cc(C)ccc1C)C(C)C ZINC000034836658 569666023 /nfs/dbraw/zinc/66/60/23/569666023.db2.gz ITGSHSSVWPVFQO-UHFFFAOYSA-N 2 1 473.709 5.522 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](C[C@H](C)c1ccccc1)C(C)C ZINC000034836640 569666068 /nfs/dbraw/zinc/66/60/68/569666068.db2.gz KHJMSQMYBHSWIX-VWLOTQADSA-N 2 1 473.709 5.509 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](C[C@H](C)c1ccccc1)C(C)C ZINC000034836640 569666070 /nfs/dbraw/zinc/66/60/70/569666070.db2.gz KHJMSQMYBHSWIX-VWLOTQADSA-N 2 1 473.709 5.509 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CCCc1ccccc1)C1CC1 ZINC000034836673 569666112 /nfs/dbraw/zinc/66/61/12/569666112.db2.gz WTBNTHOWLWEXFF-UHFFFAOYSA-N 2 1 471.693 5.092 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CCCc1ccccc1)C1CC1 ZINC000034836673 569666114 /nfs/dbraw/zinc/66/61/14/569666114.db2.gz WTBNTHOWLWEXFF-UHFFFAOYSA-N 2 1 471.693 5.092 50 0 JKAAMP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc(C)cc1C)C(C)C ZINC000034836844 569666134 /nfs/dbraw/zinc/66/61/34/569666134.db2.gz NOSAYHLSHMFARR-UHFFFAOYSA-N 2 1 473.709 5.604 50 0 JKAAMP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccc(CC)cc1 ZINC000034836934 569666253 /nfs/dbraw/zinc/66/62/53/569666253.db2.gz ILJOIBFMHJKJSA-UHFFFAOYSA-N 2 1 473.709 5.551 50 0 JKAAMP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1cccc(Cl)c1 ZINC000034836902 569666498 /nfs/dbraw/zinc/66/64/98/569666498.db2.gz HFGHRCGKQFQXNL-UHFFFAOYSA-N 2 1 480.100 5.642 50 0 JKAAMP C[C@H](NC(=O)c1ccc(N2CCC([NH2+]C3CC[NH+](Cc4ccccc4)CC3)CC2)cc1)c1ccccc1 ZINC000299778915 570176265 /nfs/dbraw/zinc/17/62/65/570176265.db2.gz SRBQWFMGZYJWBG-VWLOTQADSA-N 2 1 496.699 5.401 50 0 JKAAMP CC[NH+](CC)CCC[C@@H](C)Nc1cc(/C=C/c2ccccc2Cl)[nH+]c2cc(Cl)ccc12 ZINC000003882238 194366579 /nfs/dbraw/zinc/36/65/79/194366579.db2.gz CMLVHSVFSYNMGM-XYDKVEKUSA-N 2 1 456.461 7.634 50 0 in-man JKAAMP CC[N@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000046055530 521655130 /nfs/dbraw/zinc/65/51/30/521655130.db2.gz NYCNFJLCQAEHKL-SANMLTNESA-N 2 1 493.095 5.156 50 0 JKAAMP COc1cccc(C[C@H](C2CC[NH+](Cc3ccc4nsnc4c3)CC2)[N@@H+](C)Cc2ccncc2)c1 ZINC000014977927 526078025 /nfs/dbraw/zinc/07/80/25/526078025.db2.gz IPZYPVANLAUDDD-MUUNZHRXSA-N 2 1 487.673 5.050 50 0 JKAAMP O=C(c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000016478894 526668667 /nfs/dbraw/zinc/66/86/67/526668667.db2.gz ZFOFLKWLVCVGSZ-UHFFFAOYSA-N 2 1 467.657 5.099 50 0 JKAAMP Cc1nn(C)cc1C[N@@H+](C)[C@@H](Cc1ccccc1F)C1CC[NH+](Cc2cc3ccccc3[nH]2)CC1 ZINC000014992294 527691725 /nfs/dbraw/zinc/69/17/25/527691725.db2.gz UAPNIAVCNXLZDN-LJAQVGFWSA-N 2 1 473.640 5.304 50 0 JKAAMP CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000013147658 555346801 /nfs/dbraw/zinc/34/68/01/555346801.db2.gz HVPOLBVJXKUOOF-SANMLTNESA-N 2 1 452.683 5.394 50 0 JKAAMP Fc1ccc([C@H]([NH2+]CC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c2nnc(-c3ccccc3)o2)cc1 ZINC000009645516 555358259 /nfs/dbraw/zinc/35/82/59/555358259.db2.gz ATEFTIKCLNZSBH-SANMLTNESA-N 2 1 491.010 6.120 50 0 JKAAMP COc1ccc([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000012318399 555951047 /nfs/dbraw/zinc/95/10/47/555951047.db2.gz OGINYXKCGXTSFR-IAPPQJPRSA-N 2 1 452.602 5.534 50 0 JKAAMP CC(C)(c1ccccc1)c1ccc(OC[C@@H](O)C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000012537760 556010824 /nfs/dbraw/zinc/01/08/24/556010824.db2.gz SBGMRNAVKRJHLG-NDEPHWFRSA-N 2 1 458.646 5.006 50 0 JKAAMP C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)[NH+]1CCC(C[N@H+](C)Cc2ccccc2)CC1 ZINC000060377480 569608949 /nfs/dbraw/zinc/60/89/49/569608949.db2.gz IPGUQZDKRRNXQU-KRWDZBQOSA-N 2 1 467.963 5.530 50 0 JKAAMP C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)[NH+]1CCC(C[N@@H+](C)Cc2ccccc2)CC1 ZINC000060377480 569608950 /nfs/dbraw/zinc/60/89/50/569608950.db2.gz IPGUQZDKRRNXQU-KRWDZBQOSA-N 2 1 467.963 5.530 50 0 JKAAMP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1cccs1)[C@H](C)CC ZINC000034836345 569665363 /nfs/dbraw/zinc/66/53/63/569665363.db2.gz VJFHNUKOYVDIQW-HXUWFJFHSA-N 2 1 469.674 5.188 50 0 JKAAMP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1cccs1)[C@H](C)CC ZINC000034836345 569665364 /nfs/dbraw/zinc/66/53/64/569665364.db2.gz VJFHNUKOYVDIQW-HXUWFJFHSA-N 2 1 469.674 5.188 50 0 JKAAMP CC[C@@H](C)[N@@H+](Cc1sccc1C)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1 ZINC000034836403 569665642 /nfs/dbraw/zinc/66/56/42/569665642.db2.gz OLLLVGRAJXQJPS-OAQYLSRUSA-N 2 1 483.701 5.632 50 0 JKAAMP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](CC)CCCc1ccccc1 ZINC000034836597 569665682 /nfs/dbraw/zinc/66/56/82/569665682.db2.gz RPEZTXPTSUINMK-UHFFFAOYSA-N 2 1 491.699 5.561 50 0 JKAAMP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1cccc(C)c1)C(C)C ZINC000034836840 569665927 /nfs/dbraw/zinc/66/59/27/569665927.db2.gz RVLBSPGHBSWQJE-UHFFFAOYSA-N 2 1 459.682 5.296 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](C[C@@H](C)c1ccccc1)C(C)C ZINC000034836637 569666001 /nfs/dbraw/zinc/66/60/01/569666001.db2.gz KHJMSQMYBHSWIX-RUZDIDTESA-N 2 1 473.709 5.509 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](C[C@@H](C)c1ccccc1)C(C)C ZINC000034836637 569666002 /nfs/dbraw/zinc/66/60/02/569666002.db2.gz KHJMSQMYBHSWIX-RUZDIDTESA-N 2 1 473.709 5.509 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccc(C)cc1)C(C)C ZINC000034836616 569666060 /nfs/dbraw/zinc/66/60/60/569666060.db2.gz DYDLERZKHJOQLO-UHFFFAOYSA-N 2 1 459.682 5.214 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccc(C)cc1)C(C)C ZINC000034836616 569666061 /nfs/dbraw/zinc/66/60/61/569666061.db2.gz DYDLERZKHJOQLO-UHFFFAOYSA-N 2 1 459.682 5.214 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccc(CC)cc1)C(C)C ZINC000034836662 569666087 /nfs/dbraw/zinc/66/60/87/569666087.db2.gz RMWXQTYLPWMDDA-UHFFFAOYSA-N 2 1 473.709 5.468 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccc(CC)cc1)C(C)C ZINC000034836662 569666088 /nfs/dbraw/zinc/66/60/88/569666088.db2.gz RMWXQTYLPWMDDA-UHFFFAOYSA-N 2 1 473.709 5.468 50 0 JKAAMP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc(Cl)cc1)C(C)C ZINC000034836794 569666148 /nfs/dbraw/zinc/66/61/48/569666148.db2.gz XUGIIIZNSQEEFZ-UHFFFAOYSA-N 2 1 480.100 5.641 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1cccc(C)c1)C(C)C ZINC000034836651 569666165 /nfs/dbraw/zinc/66/61/65/569666165.db2.gz RIYRZHWURMDQKK-UHFFFAOYSA-N 2 1 459.682 5.214 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1cccc(C)c1)C(C)C ZINC000034836651 569666167 /nfs/dbraw/zinc/66/61/67/569666167.db2.gz RIYRZHWURMDQKK-UHFFFAOYSA-N 2 1 459.682 5.214 50 0 JKAAMP COc1cccc(C[N@H+](CCC(C)C)Cc2c(C)nn(-c3ccc(F)cc3)c2N2CC[NH+](C)CC2)c1 ZINC000034837013 569666238 /nfs/dbraw/zinc/66/62/38/569666238.db2.gz YUCIZXAHZXXBJZ-UHFFFAOYSA-N 2 1 493.671 5.129 50 0 JKAAMP COc1cccc(C[N@@H+](CCC(C)C)Cc2c(C)nn(-c3ccc(F)cc3)c2N2CC[NH+](C)CC2)c1 ZINC000034837013 569666239 /nfs/dbraw/zinc/66/62/39/569666239.db2.gz YUCIZXAHZXXBJZ-UHFFFAOYSA-N 2 1 493.671 5.129 50 0 JKAAMP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)C[C@@H](C)c1ccccc1 ZINC000034836894 569666299 /nfs/dbraw/zinc/66/62/99/569666299.db2.gz WZJFLBYOJGJPJF-RUZDIDTESA-N 2 1 473.709 5.592 50 0 JKAAMP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc(CC)cc1)C(C)C ZINC000034836859 569666483 /nfs/dbraw/zinc/66/64/83/569666483.db2.gz TYQHXYYXJDZEQD-UHFFFAOYSA-N 2 1 473.709 5.550 50 0 JKAAMP C[C@H]1CCCC[N@H+]1CCCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000035451395 569696890 /nfs/dbraw/zinc/69/68/90/569696890.db2.gz YDDDKAMSQRJOFD-VWLOTQADSA-N 2 1 486.704 5.282 50 0 JKAAMP CN1CC[NH+]([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c3nc[nH+]c4N)CC2)CC1 ZINC000100798339 569770238 /nfs/dbraw/zinc/77/02/38/569770238.db2.gz FDVSOQRNTAPCHB-YHBQERECSA-N 2 1 482.632 5.204 50 0 in-vitro JKAAMP C[C@@H](NC(=O)c1ccc(N2CCC([NH2+]C3CC[NH+](Cc4ccccc4)CC3)CC2)cc1)c1ccccc1 ZINC000299778910 570176392 /nfs/dbraw/zinc/17/63/92/570176392.db2.gz SRBQWFMGZYJWBG-RUZDIDTESA-N 2 1 496.699 5.401 50 0 JKAAMP O=C(C1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012630984 195063260 /nfs/dbraw/zinc/06/32/60/195063260.db2.gz NJOIYPRLDZCTGR-UHFFFAOYSA-N 2 1 469.629 5.035 50 0 JKAAMP O=C(c1cn(C[NH+]2CCCC2)c2ccccc12)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020648082 195195401 /nfs/dbraw/zinc/19/54/01/195195401.db2.gz YWBHCYFIWYUJKK-UHFFFAOYSA-N 2 1 478.640 5.242 50 0 JKAAMP CC[N@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055631 521634170 /nfs/dbraw/zinc/63/41/70/521634170.db2.gz WJUGMOCEZLHVBW-AREMUKBSSA-N 2 1 493.095 5.156 50 0 JKAAMP COC[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)c4ccccc24)CCO3)C1 ZINC000014970949 522456940 /nfs/dbraw/zinc/45/69/40/522456940.db2.gz NHJKHGPJLGHYPZ-HSZRJFAPSA-N 2 1 460.618 5.101 50 0 JKAAMP COC[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(OC)c4ccccc24)CCO3)C1 ZINC000014970949 522456951 /nfs/dbraw/zinc/45/69/51/522456951.db2.gz NHJKHGPJLGHYPZ-HSZRJFAPSA-N 2 1 460.618 5.101 50 0 JKAAMP COC[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(OC)c4ccccc24)CCO3)C1 ZINC000014970949 522456960 /nfs/dbraw/zinc/45/69/60/522456960.db2.gz NHJKHGPJLGHYPZ-HSZRJFAPSA-N 2 1 460.618 5.101 50 0 JKAAMP COc1cccc(C[C@@H](C2CC[NH+](Cc3ccc4nsnc4c3)CC2)[N@@H+](C)Cc2ccncc2)c1 ZINC000014977924 526072267 /nfs/dbraw/zinc/07/22/67/526072267.db2.gz IPZYPVANLAUDDD-NDEPHWFRSA-N 2 1 487.673 5.050 50 0 JKAAMP Cc1nn(C)cc1C[N@@H+](C)[C@H](Cc1ccccc1F)C1CC[NH+](Cc2cc3ccccc3[nH]2)CC1 ZINC000014992296 527692549 /nfs/dbraw/zinc/69/25/49/527692549.db2.gz UAPNIAVCNXLZDN-GDLZYMKVSA-N 2 1 473.640 5.304 50 0 JKAAMP COc1ccc([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1C ZINC000002109394 554049059 /nfs/dbraw/zinc/04/90/59/554049059.db2.gz FAHCSUHPPAUHAJ-QTEAWJPNSA-N 2 1 497.639 5.548 50 0 JKAAMP COc1ccc([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@H+]1CCc2cc(OC)c(OC)cc2[C@H]1C ZINC000002109394 554049064 /nfs/dbraw/zinc/04/90/64/554049064.db2.gz FAHCSUHPPAUHAJ-QTEAWJPNSA-N 2 1 497.639 5.548 50 0 JKAAMP COc1ccc2[nH+]c(C)cc(N3CC[NH+](C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2c1 ZINC000013165319 555368515 /nfs/dbraw/zinc/36/85/15/555368515.db2.gz FLOZBJXTOWAAEC-UHFFFAOYSA-N 2 1 459.540 5.742 50 0 JKAAMP CCCCCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(CC[NH+]4CCC(C)CC4)CC3)C2=O)cc1 ZINC000019890141 555529439 /nfs/dbraw/zinc/52/94/39/555529439.db2.gz UZOSVQBRMOEBOE-MHZLTWQESA-N 2 1 483.697 5.112 50 0 JKAAMP COCC[N@@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000011970455 555873536 /nfs/dbraw/zinc/87/35/36/555873536.db2.gz GINKOQFOZUOXKA-HKBQPEDESA-N 2 1 469.673 5.021 50 0 JKAAMP COCC[N@@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000011970460 555873571 /nfs/dbraw/zinc/87/35/71/555873571.db2.gz GINKOQFOZUOXKA-WJOKGBTCSA-N 2 1 469.673 5.021 50 0 JKAAMP COc1ccc([C@@H](CNc2nc(C[NH+]3CCC(C)CC3)nc3sc4c(c32)CCC4)[NH+](C)C)cc1 ZINC000013068837 556265279 /nfs/dbraw/zinc/26/52/79/556265279.db2.gz CUDHGURZSCBGIB-JOCHJYFZSA-N 2 1 479.694 5.135 50 0 JKAAMP CC[NH+](CC)CCC[C@@H](C)Nc1cc(/C=C\c2ccccc2Cl)[nH+]c2cc(Cl)ccc12 ZINC000031490219 556397983 /nfs/dbraw/zinc/39/79/83/556397983.db2.gz CMLVHSVFSYNMGM-LUQQZNFBSA-N 2 1 456.461 7.634 50 0 JKAAMP C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)[NH+]1CCC(C[N@H+](C)Cc2ccccc2)CC1 ZINC000060377481 569608913 /nfs/dbraw/zinc/60/89/13/569608913.db2.gz IPGUQZDKRRNXQU-QGZVFWFLSA-N 2 1 467.963 5.530 50 0 JKAAMP C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)[NH+]1CCC(C[N@@H+](C)Cc2ccccc2)CC1 ZINC000060377481 569608915 /nfs/dbraw/zinc/60/89/15/569608915.db2.gz IPGUQZDKRRNXQU-QGZVFWFLSA-N 2 1 467.963 5.530 50 0 JKAAMP CC[NH+]1CCN(c2c(C[N@H+](Cc3ccc(Cl)cc3)CC(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836365 569665341 /nfs/dbraw/zinc/66/53/41/569665341.db2.gz JRAJMENNSBKOAB-UHFFFAOYSA-N 2 1 498.090 5.773 50 0 JKAAMP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1cccs1)[C@@H](C)CC ZINC000034836344 569665370 /nfs/dbraw/zinc/66/53/70/569665370.db2.gz VJFHNUKOYVDIQW-FQEVSTJZSA-N 2 1 469.674 5.188 50 0 JKAAMP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1cccs1)[C@@H](C)CC ZINC000034836344 569665371 /nfs/dbraw/zinc/66/53/71/569665371.db2.gz VJFHNUKOYVDIQW-FQEVSTJZSA-N 2 1 469.674 5.188 50 0 JKAAMP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc(F)cc1)C(C)C ZINC000034836543 569665625 /nfs/dbraw/zinc/66/56/25/569665625.db2.gz RYZVFJKVSFFUIO-UHFFFAOYSA-N 2 1 495.662 5.656 50 0 JKAAMP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc(F)cc1)C(C)C ZINC000034836813 569665934 /nfs/dbraw/zinc/66/59/34/569665934.db2.gz XQYHEEXECKHUNF-UHFFFAOYSA-N 2 1 463.645 5.126 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CCCc1ccccc1)C(C)C ZINC000034836629 569666010 /nfs/dbraw/zinc/66/60/10/569666010.db2.gz KVVIKUDKXDEVKM-UHFFFAOYSA-N 2 1 473.709 5.338 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CCCc1ccccc1)C(C)C ZINC000034836629 569666011 /nfs/dbraw/zinc/66/60/11/569666011.db2.gz KVVIKUDKXDEVKM-UHFFFAOYSA-N 2 1 473.709 5.338 50 0 JKAAMP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc(C)s1)C(C)C ZINC000034836850 569666156 /nfs/dbraw/zinc/66/61/56/569666156.db2.gz IODPOJZTWVWQLM-UHFFFAOYSA-N 2 1 465.711 5.357 50 0 JKAAMP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)C[C@H](C)c1ccccc1 ZINC000034836899 569666262 /nfs/dbraw/zinc/66/62/62/569666262.db2.gz WZJFLBYOJGJPJF-VWLOTQADSA-N 2 1 473.709 5.592 50 0 JKAAMP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccc(C)cc1 ZINC000034836880 569666406 /nfs/dbraw/zinc/66/64/06/569666406.db2.gz MWWQZTSQIYMGMO-UHFFFAOYSA-N 2 1 459.682 5.297 50 0 JKAAMP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](C[C@@H](C)c1ccccc1)C1CC1 ZINC000034836958 569666493 /nfs/dbraw/zinc/66/64/93/569666493.db2.gz HJKARHKGQXPOAD-XMMPIXPASA-N 2 1 471.693 5.345 50 0 JKAAMP c1ccc(-c2nnc(-c3nc4ccccc4c(NCCC[NH+]4CCC([NH+]5CCCCC5)CC4)n3)o2)cc1 ZINC000035372090 569683003 /nfs/dbraw/zinc/68/30/03/569683003.db2.gz ZFNFJXYJTLTYSI-UHFFFAOYSA-N 2 1 497.647 5.099 50 0 JKAAMP ClC1=CC[C@H]2C[NH+](CN(CC[N@H+]3C[C@@H]4CC(Cl)=CC[C@@H]4C3)Cc3ccccc3)C[C@@H]2C1 ZINC000253487479 570099833 /nfs/dbraw/zinc/09/98/33/570099833.db2.gz KUGQIPDYEXNCQQ-SBFWRKJZSA-N 2 1 460.493 5.375 50 0 JKAAMP ClC1=CC[C@H]2C[N@@H+](CN(CC[NH+]3C[C@@H]4CC(Cl)=CC[C@@H]4C3)Cc3ccccc3)C[C@@H]2C1 ZINC000253487479 570099834 /nfs/dbraw/zinc/09/98/34/570099834.db2.gz KUGQIPDYEXNCQQ-SBFWRKJZSA-N 2 1 460.493 5.375 50 0 JKAAMP ClC1=CC[C@H]2C[N@H+](CN(CC[NH+]3C[C@@H]4CC(Cl)=CC[C@@H]4C3)Cc3ccccc3)C[C@@H]2C1 ZINC000253487479 570099835 /nfs/dbraw/zinc/09/98/35/570099835.db2.gz KUGQIPDYEXNCQQ-SBFWRKJZSA-N 2 1 460.493 5.375 50 0 JKAAMP COc1cccc([C@H](CNc2nc(C[NH+]3CCC(C)CC3)nc3sc4c(c32)CCC4)[NH+](C)C)c1 ZINC000012690000 195087928 /nfs/dbraw/zinc/08/79/28/195087928.db2.gz VMGJYUVBOXYHOS-QFIPXVFZSA-N 2 1 479.694 5.135 50 0 JKAAMP COCC[N@@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2ccc(F)c(OC)c2)CC1 ZINC000014986756 523760973 /nfs/dbraw/zinc/76/09/73/523760973.db2.gz KSCXNSWUBRERQA-GDLZYMKVSA-N 2 1 491.651 5.201 50 0 JKAAMP C[NH+](C)CCCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 ZINC000002714510 554300448 /nfs/dbraw/zinc/30/04/48/554300448.db2.gz ZYYZBFKWXZLPLK-UHFFFAOYSA-N 2 1 450.384 5.214 50 0 JKAAMP COc1ccc(-c2nc3ccccc3c(NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)n2)cc1 ZINC000015781614 556000845 /nfs/dbraw/zinc/00/08/45/556000845.db2.gz SZELCXRKAXCZBH-UHFFFAOYSA-N 2 1 459.638 5.058 50 0 JKAAMP COc1cc(C[NH2+]CCNc2cc[nH+]c3cc(Cl)ccc23)ccc1OCc1ccc(Cl)nc1 ZINC000018149300 556294428 /nfs/dbraw/zinc/29/44/28/556294428.db2.gz YAOQKPXTHXUVJA-UHFFFAOYSA-N 2 1 483.399 5.726 50 0 JKAAMP CC[NH+](CC)CCC[C@H](C)Nc1cc(/C=C\c2ccccc2Cl)[nH+]c2cc(Cl)ccc12 ZINC000031490221 556397783 /nfs/dbraw/zinc/39/77/83/556397783.db2.gz CMLVHSVFSYNMGM-IFMUVIIVSA-N 2 1 456.461 7.634 50 0 JKAAMP CC[NH+]1CCN(c2c(C[N@H+](Cc3cccc(C)c3)CC(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836374 569665260 /nfs/dbraw/zinc/66/52/60/569665260.db2.gz GMEIFOFUSMVAOP-UHFFFAOYSA-N 2 1 477.672 5.428 50 0 JKAAMP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](CCC)Cc1ccccc1 ZINC000034836567 569665711 /nfs/dbraw/zinc/66/57/11/569665711.db2.gz XYJYQRSRVZQAMK-UHFFFAOYSA-N 2 1 477.672 5.518 50 0 JKAAMP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](CCC)Cc1cccs1 ZINC000034836576 569665724 /nfs/dbraw/zinc/66/57/24/569665724.db2.gz OBQNDIQYMKHNRX-UHFFFAOYSA-N 2 1 483.701 5.580 50 0 JKAAMP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1cc(C)ccc1C)C(C)C ZINC000034836847 569665832 /nfs/dbraw/zinc/66/58/32/569665832.db2.gz NRAGLHGEEBDHDK-UHFFFAOYSA-N 2 1 473.709 5.604 50 0 JKAAMP CCOc1ccc(C[N@@H+](Cc2c(CC)nn(-c3ccccc3)c2N2CC[NH+](CC)CC2)C(C)C)cc1 ZINC000034836805 569666030 /nfs/dbraw/zinc/66/60/30/569666030.db2.gz NLTLAAHHGPCHJO-UHFFFAOYSA-N 2 1 489.708 5.386 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccc(C)cc1C)C(C)C ZINC000034836654 569666097 /nfs/dbraw/zinc/66/60/97/569666097.db2.gz YVDBIPPNEBZEIJ-UHFFFAOYSA-N 2 1 473.709 5.522 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccc(C)cc1C)C(C)C ZINC000034836654 569666098 /nfs/dbraw/zinc/66/60/98/569666098.db2.gz YVDBIPPNEBZEIJ-UHFFFAOYSA-N 2 1 473.709 5.522 50 0 JKAAMP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccc(C(C)C)cc1 ZINC000034836919 569666243 /nfs/dbraw/zinc/66/62/43/569666243.db2.gz ZWEUTXMZFBDZBY-UHFFFAOYSA-N 2 1 487.736 6.112 50 0 JKAAMP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccc(OCC)cc1 ZINC000034836876 569666248 /nfs/dbraw/zinc/66/62/48/569666248.db2.gz IJOLNERBOSNICX-UHFFFAOYSA-N 2 1 489.708 5.388 50 0 JKAAMP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](C[C@H](C)c1ccccc1)C1CC1 ZINC000034836962 569666315 /nfs/dbraw/zinc/66/63/15/569666315.db2.gz HJKARHKGQXPOAD-DEOSSOPVSA-N 2 1 471.693 5.345 50 0 JKAAMP CCCc1nn(-c2cccc(Cl)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccccc1)C(C)C ZINC000034837018 569666479 /nfs/dbraw/zinc/66/64/79/569666479.db2.gz XZKDOVGCUXDEAI-UHFFFAOYSA-N 2 1 480.100 5.641 50 0 JKAAMP CCCc1nn(-c2cccc(Cl)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccccc1)C(C)C ZINC000034837018 569666480 /nfs/dbraw/zinc/66/64/80/569666480.db2.gz XZKDOVGCUXDEAI-UHFFFAOYSA-N 2 1 480.100 5.641 50 0 JKAAMP C[C@H]1CCC[N@@H+](CCCNC(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccccc3)CC2)C1 ZINC000035451407 569696818 /nfs/dbraw/zinc/69/68/18/569696818.db2.gz JPJMGQGDOAWNNN-VWLOTQADSA-N 2 1 486.704 5.140 50 0 JKAAMP C[C@@H]1CCCC[N@H+]1CCCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000035451389 569696902 /nfs/dbraw/zinc/69/69/02/569696902.db2.gz YDDDKAMSQRJOFD-RUZDIDTESA-N 2 1 486.704 5.282 50 0 JKAAMP COc1ccc([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1C ZINC000002944617 194175881 /nfs/dbraw/zinc/17/58/81/194175881.db2.gz FAHCSUHPPAUHAJ-ADSBAMQRSA-N 2 1 497.639 5.548 50 0 biogenic JKAAMP COc1ccc([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1C ZINC000002944617 194175884 /nfs/dbraw/zinc/17/58/84/194175884.db2.gz FAHCSUHPPAUHAJ-ADSBAMQRSA-N 2 1 497.639 5.548 50 0 biogenic JKAAMP CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N[C@H](C)CCC[NH+](CC)CC)cc1 ZINC000002974790 194190461 /nfs/dbraw/zinc/19/04/61/194190461.db2.gz ULACZIVLMCFDNS-JOCHJYFZSA-N 2 1 471.649 6.409 50 0 JKAAMP CCCCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(CC[NH+]4CCC(C)CC4)CC3)C2=O)cc1 ZINC000009933880 195025998 /nfs/dbraw/zinc/02/59/98/195025998.db2.gz UZOSVQBRMOEBOE-HHHXNRCGSA-N 2 1 483.697 5.112 50 0 JKAAMP COc1cccc([C@@H](CNc2nc(C[NH+]3CCC(C)CC3)nc3sc4c(c32)CCC4)[NH+](C)C)c1 ZINC000012689995 195087936 /nfs/dbraw/zinc/08/79/36/195087936.db2.gz VMGJYUVBOXYHOS-JOCHJYFZSA-N 2 1 479.694 5.135 50 0 JKAAMP CC[N@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000046055526 521634884 /nfs/dbraw/zinc/63/48/84/521634884.db2.gz NYCNFJLCQAEHKL-AREMUKBSSA-N 2 1 493.095 5.156 50 0 JKAAMP COCC[N@@H+](Cc1ccccn1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2ccc(F)c(OC)c2)CC1 ZINC000014991324 523757629 /nfs/dbraw/zinc/75/76/29/523757629.db2.gz PMTLZWIJVPSWSX-GDLZYMKVSA-N 2 1 491.651 5.201 50 0 JKAAMP COCC[N@@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2ccc(F)c(OC)c2)CC1 ZINC000014986755 523760698 /nfs/dbraw/zinc/76/06/98/523760698.db2.gz KSCXNSWUBRERQA-LJAQVGFWSA-N 2 1 491.651 5.201 50 0 JKAAMP Cc1ccc(C(=O)Nc2ccc(N3CCC([NH2+]C[C@H]4CCC[N@H+](C(C)C)C4)CC3)cc2)c(C)c1 ZINC000011786085 555819037 /nfs/dbraw/zinc/81/90/37/555819037.db2.gz VFELWTDOWNHJFX-XMMPIXPASA-N 2 1 462.682 5.235 50 0 JKAAMP CC[C@H]1CCCC[N@H+]1CCCNC(=O)C1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1 ZINC000015944525 556080922 /nfs/dbraw/zinc/08/09/22/556080922.db2.gz ONPSQLVYBKBEGZ-DEOSSOPVSA-N 2 1 487.088 5.286 50 0 JKAAMP CC[NH+]1CCN(c2c(C[N@H+](Cc3ccc(C)cc3)CC(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836368 569665284 /nfs/dbraw/zinc/66/52/84/569665284.db2.gz NNAKCTAKSQQJJL-UHFFFAOYSA-N 2 1 477.672 5.428 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccccc1C)C(C)C ZINC000034836647 569665985 /nfs/dbraw/zinc/66/59/85/569665985.db2.gz MWRPHKYSXVISPE-UHFFFAOYSA-N 2 1 459.682 5.214 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccccc1C)C(C)C ZINC000034836647 569665986 /nfs/dbraw/zinc/66/59/86/569665986.db2.gz MWRPHKYSXVISPE-UHFFFAOYSA-N 2 1 459.682 5.214 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CC)C[C@H](C)c1ccccc1 ZINC000034836750 569666048 /nfs/dbraw/zinc/66/60/48/569666048.db2.gz MDTYBSAAIQUVHH-DEOSSOPVSA-N 2 1 459.682 5.121 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CC)C[C@H](C)c1ccccc1 ZINC000034836750 569666049 /nfs/dbraw/zinc/66/60/49/569666049.db2.gz MDTYBSAAIQUVHH-DEOSSOPVSA-N 2 1 459.682 5.121 50 0 JKAAMP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc(C)cc1)C(C)C ZINC000034836808 569666175 /nfs/dbraw/zinc/66/61/75/569666175.db2.gz GSNBNWGDUZUOBS-UHFFFAOYSA-N 2 1 459.682 5.296 50 0 JKAAMP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccccc1C ZINC000034836905 569666396 /nfs/dbraw/zinc/66/63/96/569666396.db2.gz YLONDXGLKFJIHO-UHFFFAOYSA-N 2 1 459.682 5.297 50 0 JKAAMP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](CCCc1ccccc1)C1CC1 ZINC000034836949 569666488 /nfs/dbraw/zinc/66/64/88/569666488.db2.gz MVTDEFWOMVALBJ-UHFFFAOYSA-N 2 1 471.693 5.174 50 0 JKAAMP C[C@@H]1CCC[N@@H+](CCCNC(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccccc3)CC2)C1 ZINC000035451401 569696932 /nfs/dbraw/zinc/69/69/32/569696932.db2.gz JPJMGQGDOAWNNN-RUZDIDTESA-N 2 1 486.704 5.140 50 0 JKAAMP Cc1ccc(C[N@@H+]2C[C@@H](C[NH+]3CCN(c4ccccc4)CC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)o1 ZINC000105047126 569851875 /nfs/dbraw/zinc/85/18/75/569851875.db2.gz OQDYENVDNVDKFF-YIXXDRMTSA-N 2 1 483.578 5.645 50 0 JKAAMP Cc1ccc(C[N@H+]2C[C@@H](C[NH+]3CCN(c4ccccc4)CC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)o1 ZINC000105047126 569851877 /nfs/dbraw/zinc/85/18/77/569851877.db2.gz OQDYENVDNVDKFF-YIXXDRMTSA-N 2 1 483.578 5.645 50 0 JKAAMP COCC[N@@H+](Cc1ccccn1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2ccc(F)c(OC)c2)CC1 ZINC000014991322 523757530 /nfs/dbraw/zinc/75/75/30/523757530.db2.gz PMTLZWIJVPSWSX-LJAQVGFWSA-N 2 1 491.651 5.201 50 0 JKAAMP COc1ccc(NC(=O)CC[C@H]2C[N@@H+](CC(c3ccccc3)c3ccccc3)CC[C@H]2[NH+](C)C)cc1 ZINC000014987129 524484556 /nfs/dbraw/zinc/48/45/56/524484556.db2.gz WZDCEEUZEQODHB-FREGXXQWSA-N 2 1 485.672 5.498 50 0 JKAAMP C[NH+](CCCC(=O)c1ccc(C(=O)CCC[N@H+](C)Cc2ccccc2)cc1)Cc1ccccc1 ZINC000006878750 554560449 /nfs/dbraw/zinc/56/04/49/554560449.db2.gz WCMCXPQAMLRNBW-UHFFFAOYSA-N 2 1 456.630 5.876 50 0 JKAAMP COc1ccc([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1C ZINC000008762580 554662309 /nfs/dbraw/zinc/66/23/09/554662309.db2.gz FAHCSUHPPAUHAJ-WWOZWPLTSA-N 2 1 497.639 5.548 50 0 biogenic JKAAMP COc1ccc([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1C ZINC000008762580 554662311 /nfs/dbraw/zinc/66/23/11/554662311.db2.gz FAHCSUHPPAUHAJ-WWOZWPLTSA-N 2 1 497.639 5.548 50 0 biogenic JKAAMP O=C(C1CC[NH+](Cc2cccc(Cl)c2)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020100380 555633564 /nfs/dbraw/zinc/63/35/64/555633564.db2.gz FTEWFMDTCUNAAZ-UHFFFAOYSA-N 2 1 488.075 5.486 50 0 JKAAMP Cc1ccc(C(=O)Nc2ccc(N3CCC([NH2+]C[C@@H]4CCC[N@H+](C(C)C)C4)CC3)cc2)c(C)c1 ZINC000011786084 555819054 /nfs/dbraw/zinc/81/90/54/555819054.db2.gz VFELWTDOWNHJFX-DEOSSOPVSA-N 2 1 462.682 5.235 50 0 JKAAMP COCC[N@@H+](Cc1ccccn1)[C@@H](Cc1ccccc1)C1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012152591 555926728 /nfs/dbraw/zinc/92/67/28/555926728.db2.gz OONQAOBBFTWKAN-HKBQPEDESA-N 2 1 469.673 5.021 50 0 JKAAMP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccc(F)cc1)[C@H](C)CC ZINC000034836341 569665277 /nfs/dbraw/zinc/66/52/77/569665277.db2.gz AWUFPGKGILXRCV-OAQYLSRUSA-N 2 1 481.635 5.265 50 0 JKAAMP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccc(F)cc1)[C@H](C)CC ZINC000034836341 569665278 /nfs/dbraw/zinc/66/52/78/569665278.db2.gz AWUFPGKGILXRCV-OAQYLSRUSA-N 2 1 481.635 5.265 50 0 JKAAMP CCC[N@H+](Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1cccc(C)c1 ZINC000034836349 569665400 /nfs/dbraw/zinc/66/54/00/569665400.db2.gz IMSPCAVONNKUPJ-UHFFFAOYSA-N 2 1 463.645 5.046 50 0 JKAAMP CCC[N@@H+](Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1cccc(C)c1 ZINC000034836349 569665401 /nfs/dbraw/zinc/66/54/01/569665401.db2.gz IMSPCAVONNKUPJ-UHFFFAOYSA-N 2 1 463.645 5.046 50 0 JKAAMP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](CCC)Cc1ccc(F)cc1 ZINC000034836573 569665539 /nfs/dbraw/zinc/66/55/39/569665539.db2.gz GEHNBSYDGBNRLX-UHFFFAOYSA-N 2 1 495.662 5.657 50 0 JKAAMP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](CCC)Cc1sccc1C ZINC000034836587 569665588 /nfs/dbraw/zinc/66/55/88/569665588.db2.gz QWBFZVYKCKTOMZ-UHFFFAOYSA-N 2 1 497.728 5.888 50 0 JKAAMP CCC[N@@H+](CCCc1ccccc1)Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1 ZINC000034836885 569666232 /nfs/dbraw/zinc/66/62/32/569666232.db2.gz YBCBXDCPZDMBHS-UHFFFAOYSA-N 2 1 473.709 5.421 50 0 JKAAMP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1cc(C)ccc1C ZINC000034836925 569666307 /nfs/dbraw/zinc/66/63/07/569666307.db2.gz ONGJKSHGKCXIPK-UHFFFAOYSA-N 2 1 473.709 5.606 50 0 JKAAMP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccc(Cl)cc1 ZINC000034836863 569666432 /nfs/dbraw/zinc/66/64/32/569666432.db2.gz OQKJRXFZTHPRQA-UHFFFAOYSA-N 2 1 480.100 5.642 50 0 JKAAMP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccc(C)cc1C ZINC000034836915 569666468 /nfs/dbraw/zinc/66/64/68/569666468.db2.gz VLEAQQJFUNWWKE-UHFFFAOYSA-N 2 1 473.709 5.606 50 0 JKAAMP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1cccc(OCC)c1 ZINC000034836930 569666473 /nfs/dbraw/zinc/66/64/73/569666473.db2.gz IXHIGWXWULQMEM-UHFFFAOYSA-N 2 1 489.708 5.388 50 0 JKAAMP CCC[N@@H+](Cc1sccc1C)Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1 ZINC000034836891 569666501 /nfs/dbraw/zinc/66/65/01/569666501.db2.gz JIBYKYJUYNKGIE-UHFFFAOYSA-N 2 1 465.711 5.359 50 0 JKAAMP ClC1=CC[C@H]2C[NH+](CN(CC[N@@H+]3C[C@H]4CC=C(Cl)C[C@@H]4C3)Cc3ccccc3)C[C@@H]2C1 ZINC000253487478 570099883 /nfs/dbraw/zinc/09/98/83/570099883.db2.gz KUGQIPDYEXNCQQ-QPXUXIHVSA-N 2 1 460.493 5.375 50 0 JKAAMP ClC1=CC[C@H]2C[N@@H+](CN(CC[NH+]3C[C@H]4CC=C(Cl)C[C@@H]4C3)Cc3ccccc3)C[C@@H]2C1 ZINC000253487478 570099884 /nfs/dbraw/zinc/09/98/84/570099884.db2.gz KUGQIPDYEXNCQQ-QPXUXIHVSA-N 2 1 460.493 5.375 50 0 JKAAMP ClC1=CC[C@H]2C[N@H+](CN(CC[NH+]3C[C@H]4CC=C(Cl)C[C@@H]4C3)Cc3ccccc3)C[C@@H]2C1 ZINC000253487478 570099885 /nfs/dbraw/zinc/09/98/85/570099885.db2.gz KUGQIPDYEXNCQQ-QPXUXIHVSA-N 2 1 460.493 5.375 50 0 JKAAMP CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N[C@@H](C)CCC[NH+](CC)CC)cc1 ZINC000002974791 194190407 /nfs/dbraw/zinc/19/04/07/194190407.db2.gz ULACZIVLMCFDNS-QFIPXVFZSA-N 2 1 471.649 6.409 50 0 JKAAMP CC[n+]1ccc(/C=C\C(=C\C=C2C=C[NH+](CC)C=C2)c2cc[n+](CC)c3ccccc23)c2ccccc21 ZINC000004583904 194392514 /nfs/dbraw/zinc/39/25/14/194392514.db2.gz HWFYYJBVRJSZRV-UHFFFAOYSA-N 3 1 485.675 6.994 50 0 JKAAMP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCCC[N@H+](C)Cc2ccccc2)CC1 ZINC000020735344 195212373 /nfs/dbraw/zinc/21/23/73/195212373.db2.gz IVJSYJDLPMWRJM-UHFFFAOYSA-N 2 1 495.067 5.154 50 0 JKAAMP CC[N@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055634 521654556 /nfs/dbraw/zinc/65/45/56/521654556.db2.gz WJUGMOCEZLHVBW-SANMLTNESA-N 2 1 493.095 5.156 50 0 JKAAMP C[N@@H+](CCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2)CC1)C1CCCCC1 ZINC000046055469 522842618 /nfs/dbraw/zinc/84/26/18/522842618.db2.gz YHVBAUWWAWMOII-UHFFFAOYSA-N 2 1 486.704 5.282 50 0 JKAAMP CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000013147659 555346751 /nfs/dbraw/zinc/34/67/51/555346751.db2.gz HVPOLBVJXKUOOF-AREMUKBSSA-N 2 1 452.683 5.394 50 0 JKAAMP Fc1ccc([C@@H]([NH2+]CC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c2nnc(-c3ccccc3)o2)cc1 ZINC000009645513 555358282 /nfs/dbraw/zinc/35/82/82/555358282.db2.gz ATEFTIKCLNZSBH-AREMUKBSSA-N 2 1 491.010 6.120 50 0 JKAAMP Cc1[nH+]ccn1CC[C@H]([NH2+]C1CCN(c2nc(C)c3cc(C)c(F)cc3n2)CC1)c1ccccc1 ZINC000011911766 555859924 /nfs/dbraw/zinc/85/99/24/555859924.db2.gz CNYSNZZSVZUSEL-SANMLTNESA-N 2 1 472.612 5.281 50 0 JKAAMP Cc1[nH+]ccn1CC[C@@H]([NH2+]C1CCN(c2nc(C)c3cc(C)c(F)cc3n2)CC1)c1ccccc1 ZINC000011911767 555859959 /nfs/dbraw/zinc/85/99/59/555859959.db2.gz CNYSNZZSVZUSEL-AREMUKBSSA-N 2 1 472.612 5.281 50 0 JKAAMP Cc1ccc(-c2nnc([C@H](C)[NH2+]Cc3ccccc3-c3ccc(C[NH+]4CCCC4)cc3)o2)cc1 ZINC000025500791 556218393 /nfs/dbraw/zinc/21/83/93/556218393.db2.gz UEWQIRBZDFMDAV-QFIPXVFZSA-N 2 1 452.602 6.159 50 0 JKAAMP COc1ccc([C@H](CNc2nc(C[NH+]3CCC(C)CC3)nc3sc4c(c32)CCC4)[NH+](C)C)cc1 ZINC000013068839 556265367 /nfs/dbraw/zinc/26/53/67/556265367.db2.gz CUDHGURZSCBGIB-QFIPXVFZSA-N 2 1 479.694 5.135 50 0 JKAAMP Cc1ccc(C[N@@H+]2C[C@@H](C[NH+]3CCN(c4ccccc4)CC3)[C@H](c3cccc(C(F)(F)F)c3)C2)o1 ZINC000034723415 569652694 /nfs/dbraw/zinc/65/26/94/569652694.db2.gz OQDYENVDNVDKFF-KCWPFWIISA-N 2 1 483.578 5.645 50 0 JKAAMP Cc1ccc(C[N@H+]2C[C@@H](C[NH+]3CCN(c4ccccc4)CC3)[C@H](c3cccc(C(F)(F)F)c3)C2)o1 ZINC000034723415 569652695 /nfs/dbraw/zinc/65/26/95/569652695.db2.gz OQDYENVDNVDKFF-KCWPFWIISA-N 2 1 483.578 5.645 50 0 JKAAMP CC[C@H](C)[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1)Cc1ccc(C)cc1C ZINC000034836414 569665607 /nfs/dbraw/zinc/66/56/07/569665607.db2.gz RUACSUVOFHMWQL-DEOSSOPVSA-N 2 1 491.699 5.879 50 0 JKAAMP CC[C@H](C)[N@@H+](Cc1cccs1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1 ZINC000034836401 569665762 /nfs/dbraw/zinc/66/57/62/569665762.db2.gz NPXSMBUNKNYJAS-FQEVSTJZSA-N 2 1 469.674 5.324 50 0 JKAAMP CC[C@H](C)[N@@H+](Cc1sccc1C)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1 ZINC000034836407 569665771 /nfs/dbraw/zinc/66/57/71/569665771.db2.gz OLLLVGRAJXQJPS-NRFANRHFSA-N 2 1 483.701 5.632 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](C[C@H](C)c1ccccc1)C1CC1 ZINC000034836682 569665956 /nfs/dbraw/zinc/66/59/56/569665956.db2.gz CUCBDWNYHIYURQ-DEOSSOPVSA-N 2 1 471.693 5.263 50 0 JKAAMP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](C[C@H](C)c1ccccc1)C1CC1 ZINC000034836682 569665957 /nfs/dbraw/zinc/66/59/57/569665957.db2.gz CUCBDWNYHIYURQ-DEOSSOPVSA-N 2 1 471.693 5.263 50 0 JKAAMP CCOc1cccc(C[N@@H+](Cc2c(CC)nn(-c3ccccc3)c2N2CC[NH+](CC)CC2)C(C)C)c1 ZINC000034836855 569666078 /nfs/dbraw/zinc/66/60/78/569666078.db2.gz PNTMTBSCAMILFW-UHFFFAOYSA-N 2 1 489.708 5.386 50 0 JKAAMP