smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCN(Cc1ccccc1)C(=O)C1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1 ZINC000012285143 521751209 /nfs/dbraw/zinc/75/12/09/521751209.db2.gz IMXKJUWJMHLQQZ-UHFFFAOYSA-N 2 0 485.672 5.068 50 0 JKAARP C[C@H](O)C[NH+]1CCC(C[NH+](Cc2cc(F)cc3cccnc32)Cc2cc(F)cc3cccnc32)CC1 ZINC000069926190 525748498 /nfs/dbraw/zinc/74/84/98/525748498.db2.gz KBTPJRDBXKEKNV-FQEVSTJZSA-N 2 0 490.598 5.156 50 0 JKAARP O=C(c1ccccc1)[C@H](CCCC[C@@H](C[NH+]1CCCCC1)C(=O)c1ccccc1)C[NH+]1CCCCC1 ZINC000008838226 526797355 /nfs/dbraw/zinc/79/73/55/526797355.db2.gz BOKKZTAFOPRWIE-RNPORBBMSA-N 2 0 488.716 6.517 50 0 JKAARP COc1ccc(C(=O)[C@@H](CC[C@@H](C[NH2+]C(C)(C)C)C(=O)c2ccc(OC)cc2)C[NH2+]C(C)(C)C)cc1 ZINC000006075188 554502305 /nfs/dbraw/zinc/50/23/05/554502305.db2.gz RPSRHRCHOHZXED-ZEQRLZLVSA-N 2 0 496.692 5.558 50 0 JKAARP CCOc1ccc(C(=O)[C@@H](CCCC[C@@H](C[NH+](C)C)C(=O)c2ccc(OCC)cc2)C[NH+](C)C)cc1 ZINC000006600741 554555487 /nfs/dbraw/zinc/55/54/87/554555487.db2.gz CCXYPPLSKXZJFH-UIOOFZCWSA-N 2 0 496.692 5.466 50 0 JKAARP COCC[N@H+](Cc1ccccn1)[C@H](Cc1ccccc1)C1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012152592 555926633 /nfs/dbraw/zinc/92/66/33/555926633.db2.gz OONQAOBBFTWKAN-WJOKGBTCSA-N 2 0 469.673 5.021 50 0 JKAARP CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1 ZINC000015944523 556080907 /nfs/dbraw/zinc/08/09/07/556080907.db2.gz ONPSQLVYBKBEGZ-XMMPIXPASA-N 2 0 487.088 5.286 50 0 JKAARP O[C@@H](C[NH+]1CCC(CCCC2CC[NH+](C[C@H](O)c3ccccc3)CC2)CC1)c1ccccc1 ZINC000013132765 556359096 /nfs/dbraw/zinc/35/90/96/556359096.db2.gz UERUCEISLMQXAE-VMPREFPWSA-N 2 0 450.667 5.048 50 0 JKAARP O[C@H](C[NH+]1CCC(CCCC2CC[NH+](C[C@@H](O)c3ccccc3)CC2)CC1)c1ccccc1 ZINC000013132764 556359156 /nfs/dbraw/zinc/35/91/56/556359156.db2.gz UERUCEISLMQXAE-FQLXRVMXSA-N 2 0 450.667 5.048 50 0 JKAARP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1sccc1C)C(C)C ZINC000034836552 569665481 /nfs/dbraw/zinc/66/54/81/569665481.db2.gz MHYPBRGVZWESSA-UHFFFAOYSA-N 2 0 497.728 5.886 50 0 JKAARP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccccc1)C(C)C ZINC000034836539 569665562 /nfs/dbraw/zinc/66/55/62/569665562.db2.gz XCIDBFRIZWCXRU-UHFFFAOYSA-N 2 0 477.672 5.516 50 0 JKAARP CC[C@@H](C)[N@H+](Cc1cccs1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1 ZINC000034836399 569665732 /nfs/dbraw/zinc/66/57/32/569665732.db2.gz NPXSMBUNKNYJAS-HXUWFJFHSA-N 2 0 469.674 5.324 50 0 JKAARP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccccc1C)C(C)C ZINC000034836837 569666121 /nfs/dbraw/zinc/66/61/21/569666121.db2.gz WOINMPRMDDRPNA-UHFFFAOYSA-N 2 0 459.682 5.296 50 0 JKAARP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1cccc(C)c1 ZINC000034836911 569666269 /nfs/dbraw/zinc/66/62/69/569666269.db2.gz GOWLNXBTOFEYRT-UHFFFAOYSA-N 2 0 459.682 5.297 50 0 JKAARP O=C(NCCC[NH+]1CCCCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000035451520 569696925 /nfs/dbraw/zinc/69/69/25/569696925.db2.gz VTKNPSROASFYAR-UHFFFAOYSA-N 2 0 490.667 5.033 50 0 JKAARP c1cc(-c2cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(-c6ccncc6)cc5)cc4)cc3)cc2)ccn1 ZINC000036372593 569773609 /nfs/dbraw/zinc/77/36/09/569773609.db2.gz MNSHVHVDAHCOAJ-UHFFFAOYSA-N 2 0 492.626 6.149 50 0 JKAARP C[C@@H]([NH2+]CCCCCCCCCC[NH2+][C@@H](C)[C@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 ZINC000105973039 569853687 /nfs/dbraw/zinc/85/36/87/569853687.db2.gz FLUZEKUQBMOUMU-XATIAHKXSA-N 2 0 496.692 5.743 50 0 JKAARP 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 570099868 /nfs/dbraw/zinc/09/98/68/570099868.db2.gz KUGQIPDYEXNCQQ-UEQSERJNSA-N 2 0 460.493 5.375 50 0 JKAARP COC[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)c4ccccc24)CCO3)C1 ZINC000014970953 522831757 /nfs/dbraw/zinc/83/17/57/522831757.db2.gz NHJKHGPJLGHYPZ-QHCPKHFHSA-N 2 0 460.618 5.101 50 0 JKAARP Cc1cccc(Cn2c(C[NH+]3CCC(C(=O)NCC[NH+]4CCCCCC4)CC3)cc3ccccc32)c1 ZINC000046055906 524490564 /nfs/dbraw/zinc/49/05/64/524490564.db2.gz YSTAYQKEMDEZKP-UHFFFAOYSA-N 2 0 486.704 5.202 50 0 JKAARP COc1ccc([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000033684602 525430780 /nfs/dbraw/zinc/43/07/80/525430780.db2.gz OGINYXKCGXTSFR-XTEPFMGCSA-N 2 0 452.602 5.534 50 0 JKAARP O=C(NCCC1=CCCCC1)[C@@H]1CC12CC[NH+](Cc1cc(C[NH+]3CCCCC3)cs1)CC2 ZINC000014879353 527623800 /nfs/dbraw/zinc/62/38/00/527623800.db2.gz UXVNRUAVNBSGEF-VWLOTQADSA-N 2 0 455.712 5.343 50 0 JKAARP COc1ccc([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000009435188 555206220 /nfs/dbraw/zinc/20/62/20/555206220.db2.gz OGINYXKCGXTSFR-IXCJQBJRSA-N 2 0 452.602 5.534 50 0 JKAARP CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH2+]C1CC(C)(C)[NH2+]C(C)(C)C1)c1ccccc1S2 ZINC000019926369 555541933 /nfs/dbraw/zinc/54/19/33/555541933.db2.gz DYDHNEOXTYBWAT-UHFFFAOYSA-N 2 0 496.677 5.673 50 0 JKAARP CC(C)(C)[NH2+]CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[NH2+]C(C)(C)C)ccc1-2 ZINC000013763825 555612889 /nfs/dbraw/zinc/61/28/89/555612889.db2.gz LQUYYQXLAQLHPU-UHFFFAOYSA-N 2 0 466.666 5.992 50 0 JKAARP COc1cccc(-n2c(SCC[NH+]3CCCC3)nnc2C2CC[NH+](Cc3ccc(C)s3)CC2)c1 ZINC000011913244 555862978 /nfs/dbraw/zinc/86/29/78/555862978.db2.gz BSKUQPLYKFTUDX-UHFFFAOYSA-N 2 0 497.734 5.213 50 0 JKAARP CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000015865834 556042394 /nfs/dbraw/zinc/04/23/94/556042394.db2.gz BNNQMDSHVZGNTB-RUZDIDTESA-N 2 0 493.095 5.156 50 0 JKAARP CC[N@@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000015865835 556042443 /nfs/dbraw/zinc/04/24/43/556042443.db2.gz BNNQMDSHVZGNTB-VWLOTQADSA-N 2 0 493.095 5.156 50 0 JKAARP 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 556341187 /nfs/dbraw/zinc/34/11/87/556341187.db2.gz KUGQIPDYEXNCQQ-NAVOZUGXSA-N 2 0 460.493 5.375 50 0 JKAARP c1ccc2c(c1)[nH+]c1c(c2NCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)CCCC1 ZINC000013612191 562979571 /nfs/dbraw/zinc/97/95/71/562979571.db2.gz NECDJQNRWSICKG-UHFFFAOYSA-N 2 0 464.657 7.235 50 0 in-vitro JKAARP CC[NH+]1CCN(c2c(C[N@@H+](Cc3ccsc3)CC(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034835952 569665088 /nfs/dbraw/zinc/66/50/88/569665088.db2.gz RTNKWURXMSJJEK-UHFFFAOYSA-N 2 0 469.674 5.181 50 0 JKAARP CC[NH+]1CCN(c2c(C[N@H+](Cc3ccc(C)cc3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836388 569665187 /nfs/dbraw/zinc/66/51/87/569665187.db2.gz RVDMTVKTOQBPHM-UHFFFAOYSA-N 2 0 463.645 5.181 50 0 JKAARP CC[NH+]1CCN(c2c(C[N@@H+](Cc3cccc(OC)c3)CC(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836373 569665325 /nfs/dbraw/zinc/66/53/25/569665325.db2.gz GKWIKLAZWSZADV-UHFFFAOYSA-N 2 0 493.671 5.129 50 0 JKAARP CC[C@@H](C)[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1)Cc1ccc(C)cc1C ZINC000034836410 569665533 /nfs/dbraw/zinc/66/55/33/569665533.db2.gz RUACSUVOFHMWQL-XMMPIXPASA-N 2 0 491.699 5.879 50 0 JKAARP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](CC)Cc1ccc(CC)cc1 ZINC000034836601 569665649 /nfs/dbraw/zinc/66/56/49/569665649.db2.gz IOUXLXREGLIUIG-UHFFFAOYSA-N 2 0 491.699 5.690 50 0 JKAARP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc(C)s1)C(C)C ZINC000034836562 569665663 /nfs/dbraw/zinc/66/56/63/569665663.db2.gz ANASBTGQFYGNQO-UHFFFAOYSA-N 2 0 497.728 5.886 50 0 JKAARP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc(C)cc1C)C(C)C ZINC000034836844 569666132 /nfs/dbraw/zinc/66/61/32/569666132.db2.gz NOSAYHLSHMFARR-UHFFFAOYSA-N 2 0 473.709 5.604 50 0 JKAARP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccc(CC)cc1 ZINC000034836934 569666252 /nfs/dbraw/zinc/66/62/52/569666252.db2.gz ILJOIBFMHJKJSA-UHFFFAOYSA-N 2 0 473.709 5.551 50 0 JKAARP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1cccc(Cl)c1 ZINC000034836902 569666497 /nfs/dbraw/zinc/66/64/97/569666497.db2.gz HFGHRCGKQFQXNL-UHFFFAOYSA-N 2 0 480.100 5.642 50 0 JKAARP O=C(NCC[NH+]1CCCCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000035451429 569696821 /nfs/dbraw/zinc/69/68/21/569696821.db2.gz PVILCECYJTXZIB-UHFFFAOYSA-N 2 0 493.095 5.157 50 0 JKAARP CC[N@@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000046055530 521655126 /nfs/dbraw/zinc/65/51/26/521655126.db2.gz NYCNFJLCQAEHKL-SANMLTNESA-N 2 0 493.095 5.156 50 0 JKAARP COc1cccc(C[C@H](C2CC[NH+](Cc3ccc4nsnc4c3)CC2)[N@H+](C)Cc2ccncc2)c1 ZINC000014977927 526078007 /nfs/dbraw/zinc/07/80/07/526078007.db2.gz IPZYPVANLAUDDD-MUUNZHRXSA-N 2 0 487.673 5.050 50 0 JKAARP Cc1nn(C)cc1C[N@H+](C)[C@@H](Cc1ccccc1F)C1CC[NH+](Cc2cc3ccccc3[nH]2)CC1 ZINC000014992294 527691723 /nfs/dbraw/zinc/69/17/23/527691723.db2.gz UAPNIAVCNXLZDN-LJAQVGFWSA-N 2 0 473.640 5.304 50 0 JKAARP Cc1cc(NCCCCCCCCCCNc2cc(C)[nH+]c3ccccc23)c2ccccc2[nH+]1 ZINC000004217391 554476347 /nfs/dbraw/zinc/47/63/47/554476347.db2.gz GZIJBIYIMDKOSA-UHFFFAOYSA-N 2 0 454.662 8.045 50 0 in-man JKAARP CCC[NH+](CCC)C[C@@H](CC[C@H](C[NH+](CCC)CCC)C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000006481796 554545492 /nfs/dbraw/zinc/54/54/92/554545492.db2.gz NSYBSXIEPAVCCN-LOYHVIPDSA-N 2 0 492.748 7.009 50 0 JKAARP CCOc1ccc(C(=O)[C@H](CCCC[C@@H](C[NH+](C)C)C(=O)c2ccc(OCC)cc2)C[NH+](C)C)cc1 ZINC000006600743 554555446 /nfs/dbraw/zinc/55/54/46/554555446.db2.gz CCXYPPLSKXZJFH-WMPKNSHKSA-N 2 0 496.692 5.466 50 0 JKAARP CC[NH+](CC)C[C@@H](CC[C@H](C[NH+](CC)CC)C(=O)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 ZINC000008387046 554570029 /nfs/dbraw/zinc/57/00/29/554570029.db2.gz XGDPBXQPYHDREZ-CLJLJLNGSA-N 2 0 496.692 5.466 50 0 JKAARP O=C(c1ccccc1)[C@H](CCCC[C@H](C[NH+]1CCCCC1)C(=O)c1ccccc1)C[NH+]1CCCCC1 ZINC000008838228 554739920 /nfs/dbraw/zinc/73/99/20/554739920.db2.gz BOKKZTAFOPRWIE-LOYHVIPDSA-N 2 0 488.716 6.517 50 0 JKAARP CC[NH+]1CCC(N(CCC[NH+]2CCC(C)CC2)C(=O)Nc2cc(Cl)ccc2Cl)CC1 ZINC000009151176 554937415 /nfs/dbraw/zinc/93/74/15/554937415.db2.gz ISUHVHYINGNTHC-UHFFFAOYSA-N 2 0 455.474 5.434 50 0 JKAARP CCCCc1c(C)c(/C=C2/[NH+]=CC(C)=C2C)[nH]c1CC1=[NH+]/C(=C/c2[nH]cc(C)c2C)C(C)=C1CCCC ZINC000020111249 555647848 /nfs/dbraw/zinc/64/78/48/555647848.db2.gz NTZQFUWXKCWTBC-CKBZQNFZSA-N 2 0 496.743 8.917 50 0 biogenic JKAARP COc1ccc([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000012318399 555951040 /nfs/dbraw/zinc/95/10/40/555951040.db2.gz OGINYXKCGXTSFR-IAPPQJPRSA-N 2 0 452.602 5.534 50 0 JKAARP O=C(NCCC[NH+]1CCCCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000015865860 556042413 /nfs/dbraw/zinc/04/24/13/556042413.db2.gz YYNSOVFKSVDHKD-UHFFFAOYSA-N 2 0 490.667 5.033 50 0 JKAARP CC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)[nH]2)cc(C(C)(C)C)[s+]1 ZINC000025557730 556220280 /nfs/dbraw/zinc/22/02/80/556220280.db2.gz SIMCFTHASQSDOB-UHFFFAOYSA-N 2 0 481.815 10.224 50 0 JKAARP c1sc(-c2ccc3cc(-c4scc(-c5ccccc5)[s+]4)ccc3c2)[s+]c1-c1ccccc1 ZINC000025784184 556236000 /nfs/dbraw/zinc/23/60/00/556236000.db2.gz PZAYTVVTQXZHSU-UHFFFAOYSA-N 2 0 482.720 10.316 50 0 JKAARP CCCOc1ccc(C(=O)[C@H](CC[C@@H](C[NH2+]CC)C(=O)c2ccc(OCCC)cc2)C[NH2+]CC)cc1 ZINC000008691083 562953994 /nfs/dbraw/zinc/95/39/94/562953994.db2.gz CKJMLCBLCIPXFD-WMPKNSHKSA-N 2 0 496.692 5.561 50 0 JKAARP CC[C@@H](C)[N@H+](Cc1sccc1C)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1 ZINC000034836403 569665640 /nfs/dbraw/zinc/66/56/40/569665640.db2.gz OLLLVGRAJXQJPS-OAQYLSRUSA-N 2 0 483.701 5.632 50 0 JKAARP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](CC)CCCc1ccccc1 ZINC000034836597 569665680 /nfs/dbraw/zinc/66/56/80/569665680.db2.gz RPEZTXPTSUINMK-UHFFFAOYSA-N 2 0 491.699 5.561 50 0 JKAARP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1cccc(C)c1)C(C)C ZINC000034836840 569665926 /nfs/dbraw/zinc/66/59/26/569665926.db2.gz RVLBSPGHBSWQJE-UHFFFAOYSA-N 2 0 459.682 5.296 50 0 JKAARP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc(Cl)cc1)C(C)C ZINC000034836794 569666146 /nfs/dbraw/zinc/66/61/46/569666146.db2.gz XUGIIIZNSQEEFZ-UHFFFAOYSA-N 2 0 480.100 5.641 50 0 JKAARP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)C[C@@H](C)c1ccccc1 ZINC000034836894 569666297 /nfs/dbraw/zinc/66/62/97/569666297.db2.gz WZJFLBYOJGJPJF-RUZDIDTESA-N 2 0 473.709 5.592 50 0 JKAARP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc(CC)cc1)C(C)C ZINC000034836859 569666482 /nfs/dbraw/zinc/66/64/82/569666482.db2.gz TYQHXYYXJDZEQD-UHFFFAOYSA-N 2 0 473.709 5.550 50 0 JKAARP C[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000035451395 569696888 /nfs/dbraw/zinc/69/68/88/569696888.db2.gz YDDDKAMSQRJOFD-VWLOTQADSA-N 2 0 486.704 5.282 50 0 JKAARP Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21 ZINC000001655706 194130902 /nfs/dbraw/zinc/13/09/02/194130902.db2.gz PCSWXVJAIHCTMO-UHFFFAOYSA-P 2 0 456.678 6.170 50 0 aggregator,world JKAARP c1ccc2c(c1)[nH+]c1c(c2NCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)CCCC1 ZINC000001893945 194153447 /nfs/dbraw/zinc/15/34/47/194153447.db2.gz ITZOKHKOFJOBFS-UHFFFAOYSA-N 2 0 492.711 8.015 50 0 in-vivo JKAARP CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055631 521634160 /nfs/dbraw/zinc/63/41/60/521634160.db2.gz WJUGMOCEZLHVBW-AREMUKBSSA-N 2 0 493.095 5.156 50 0 JKAARP COC[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)c4ccccc24)CCO3)C1 ZINC000014970949 522456928 /nfs/dbraw/zinc/45/69/28/522456928.db2.gz NHJKHGPJLGHYPZ-HSZRJFAPSA-N 2 0 460.618 5.101 50 0 JKAARP COc1cccc(C[C@@H](C2CC[NH+](Cc3ccc4nsnc4c3)CC2)[N@H+](C)Cc2ccncc2)c1 ZINC000014977924 526072249 /nfs/dbraw/zinc/07/22/49/526072249.db2.gz IPZYPVANLAUDDD-NDEPHWFRSA-N 2 0 487.673 5.050 50 0 JKAARP O=C(C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000046055424 526304030 /nfs/dbraw/zinc/30/40/30/526304030.db2.gz FLKMJZGFMHEZEH-UHFFFAOYSA-N 2 0 498.715 5.379 50 0 JKAARP Cc1nn(C)cc1C[N@H+](C)[C@H](Cc1ccccc1F)C1CC[NH+](Cc2cc3ccccc3[nH]2)CC1 ZINC000014992296 527692547 /nfs/dbraw/zinc/69/25/47/527692547.db2.gz UAPNIAVCNXLZDN-GDLZYMKVSA-N 2 0 473.640 5.304 50 0 JKAARP c1nc(C[n+]2ccc(-c3cc[n+](Cc4ncc(-c5ccccc5)o4)cc3)cc2)oc1-c1ccccc1 ZINC000000639642 553723172 /nfs/dbraw/zinc/72/31/72/553723172.db2.gz XVXYFRFQUQOWQP-UHFFFAOYSA-N 2 0 472.548 5.335 50 0 JKAARP CC1=[N+](CCCCCCCCCC[N+]2=C(C)C(C)(C)c3ccccc32)c2ccccc2C1(C)C ZINC000001792321 553990854 /nfs/dbraw/zinc/99/08/54/553990854.db2.gz DMPNEHLZONACEE-UHFFFAOYSA-N 2 0 458.734 8.300 50 0 JKAARP CCOc1ccc(C(=O)[C@H](CCCC[C@H](C[NH+](C)C)C(=O)c2ccc(OCC)cc2)C[NH+](C)C)cc1 ZINC000006600754 554555482 /nfs/dbraw/zinc/55/54/82/554555482.db2.gz CCXYPPLSKXZJFH-CLJLJLNGSA-N 2 0 496.692 5.466 50 0 JKAARP O=C(c1ccccc1)[C@@H](CCCC[C@@H](C[NH+]1CCCCC1)C(=O)c1ccccc1)C[NH+]1CCCCC1 ZINC000008838225 554739842 /nfs/dbraw/zinc/73/98/42/554739842.db2.gz BOKKZTAFOPRWIE-KYJUHHDHSA-N 2 0 488.716 6.517 50 0 JKAARP CN(C)c1ccc(C2=[NH+]N(c3ccc(-c4sc5ccccc5[s+]4)cc3)[C@H](c3ccccc3)C2)cc1 ZINC000009244872 555020253 /nfs/dbraw/zinc/02/02/53/555020253.db2.gz ANSXGPNKKICUDR-MHZLTWQESA-N 2 0 492.693 7.291 50 0 JKAARP COCC[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000011970455 555873530 /nfs/dbraw/zinc/87/35/30/555873530.db2.gz GINKOQFOZUOXKA-HKBQPEDESA-N 2 0 469.673 5.021 50 0 JKAARP COCC[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000011970460 555873566 /nfs/dbraw/zinc/87/35/66/555873566.db2.gz GINKOQFOZUOXKA-WJOKGBTCSA-N 2 0 469.673 5.021 50 0 JKAARP c1ccc(-c2cc(-c3cc(-c4ccccc4)[s+]c(-c4ccccc4)c3)cc(-c3ccccc3)[s+]2)cc1 ZINC000025694669 556230806 /nfs/dbraw/zinc/23/08/06/556230806.db2.gz OIGZSTLEMGPQEQ-UHFFFAOYSA-N 2 0 496.700 10.707 50 0 JKAARP CC[C@H](c1ccc(OCC[NH+](CC)CC)cc1)[C@H](CC)c1ccc(OCC[NH+](CC)CC)cc1 ZINC000031291814 556395537 /nfs/dbraw/zinc/39/55/37/556395537.db2.gz UBDWKOZBPSKHMO-LOYHVIPDSA-N 2 0 468.726 6.815 50 0 in-vitro JKAARP CCCOc1ccc(C(=O)[C@H](CC[C@@H](C[NH+](C)C)C(=O)c2ccc(OCCC)cc2)C[NH+](C)C)cc1 ZINC000006500692 569589077 /nfs/dbraw/zinc/58/90/77/569589077.db2.gz LWQLTAXHAYVLRG-WMPKNSHKSA-N 2 0 496.692 5.466 50 0 JKAARP Cc1cc2nc(/C=C\c3nc4cc(C)c(C[NH+]5CCCCC5)cc4o3)oc2cc1C[NH+]1CCCCC1 ZINC000033785326 569634992 /nfs/dbraw/zinc/63/49/92/569634992.db2.gz RSDKLWLZCAPWIU-KTKRTIGZSA-N 2 0 484.644 6.728 50 0 JKAARP CC[NH+]1CCN(c2c(C[N@@H+](Cc3ccc(Cl)cc3)CC(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836365 569665340 /nfs/dbraw/zinc/66/53/40/569665340.db2.gz JRAJMENNSBKOAB-UHFFFAOYSA-N 2 0 498.090 5.773 50 0 JKAARP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc(F)cc1)C(C)C ZINC000034836543 569665623 /nfs/dbraw/zinc/66/56/23/569665623.db2.gz RYZVFJKVSFFUIO-UHFFFAOYSA-N 2 0 495.662 5.656 50 0 JKAARP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc(F)cc1)C(C)C ZINC000034836813 569665933 /nfs/dbraw/zinc/66/59/33/569665933.db2.gz XQYHEEXECKHUNF-UHFFFAOYSA-N 2 0 463.645 5.126 50 0 JKAARP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc(C)s1)C(C)C ZINC000034836850 569666154 /nfs/dbraw/zinc/66/61/54/569666154.db2.gz IODPOJZTWVWQLM-UHFFFAOYSA-N 2 0 465.711 5.357 50 0 JKAARP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)C[C@H](C)c1ccccc1 ZINC000034836899 569666261 /nfs/dbraw/zinc/66/62/61/569666261.db2.gz WZJFLBYOJGJPJF-VWLOTQADSA-N 2 0 473.709 5.592 50 0 JKAARP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccc(C)cc1 ZINC000034836880 569666404 /nfs/dbraw/zinc/66/64/04/569666404.db2.gz MWWQZTSQIYMGMO-UHFFFAOYSA-N 2 0 459.682 5.297 50 0 JKAARP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](C[C@@H](C)c1ccccc1)C1CC1 ZINC000034836958 569666492 /nfs/dbraw/zinc/66/64/92/569666492.db2.gz HJKARHKGQXPOAD-XMMPIXPASA-N 2 0 471.693 5.345 50 0 JKAARP C[C@@H](O)C[NH+]1CCC(C[NH+](Cc2cc(F)cc3cccnc32)Cc2cc(F)cc3cccnc32)CC1 ZINC000069926195 569693919 /nfs/dbraw/zinc/69/39/19/569693919.db2.gz KBTPJRDBXKEKNV-HXUWFJFHSA-N 2 0 490.598 5.156 50 0 JKAARP 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 570099832 /nfs/dbraw/zinc/09/98/32/570099832.db2.gz KUGQIPDYEXNCQQ-SBFWRKJZSA-N 2 0 460.493 5.375 50 0 JKAARP COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000000601274 252327749 /nfs/dbraw/zinc/32/77/49/252327749.db2.gz GXDALQBWZGODGZ-UHFFFAOYSA-N 2 0 458.581 5.351 50 0 world JKAARP COc1ccc(C(=O)[C@H](CC[C@H](C[NH2+]C(C)(C)C)C(=O)c2ccc(OC)cc2)C[NH2+]C(C)(C)C)cc1 ZINC000006075187 194411707 /nfs/dbraw/zinc/41/17/07/194411707.db2.gz RPSRHRCHOHZXED-DNQXCXABSA-N 2 0 496.692 5.558 50 0 JKAARP CC[NH+](CC)C[C@@H](CC[C@@H](C[NH+](CC)CC)C(=O)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 ZINC000008387041 194439860 /nfs/dbraw/zinc/43/98/60/194439860.db2.gz XGDPBXQPYHDREZ-WMPKNSHKSA-N 2 0 496.692 5.466 50 0 JKAARP C[NH+]1C(C)(C)CC(OC(=O)c2ccccc2C(=O)OC2CC(C)(C)[NH+](C)C(C)(C)C2)CC1(C)C ZINC000008664580 523736697 /nfs/dbraw/zinc/73/66/97/523736697.db2.gz WISMJHPPKTYCDW-UHFFFAOYSA-N 2 0 472.670 5.303 50 0 JKAARP COCC[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2ccc(F)c(OC)c2)CC1 ZINC000014986756 523760968 /nfs/dbraw/zinc/76/09/68/523760968.db2.gz KSCXNSWUBRERQA-GDLZYMKVSA-N 2 0 491.651 5.201 50 0 JKAARP COc1cccc(-n2c(SCC[NH+]3CCCC3)nnc2C2CC[NH+](Cc3ccccc3C)CC2)c1 ZINC000012242731 525748051 /nfs/dbraw/zinc/74/80/51/525748051.db2.gz IBKOZHZQWZUQJE-UHFFFAOYSA-N 2 0 491.705 5.152 50 0 JKAARP CC[NH+](CC)CC(=O)Nc1c(C)cc(Cc2cc(C)c(NC(=O)C[NH+](CC)CC)c(C)c2)cc1C ZINC000022033675 555864869 /nfs/dbraw/zinc/86/48/69/555864869.db2.gz HLVZDZNMDTWJTG-UHFFFAOYSA-N 2 0 480.697 5.072 50 0 JKAARP CCCOc1ccc(C(=O)[C@H](CC[C@H](C[NH+](C)C)C(=O)c2ccc(OCCC)cc2)C[NH+](C)C)cc1 ZINC000006500707 569589008 /nfs/dbraw/zinc/58/90/08/569589008.db2.gz LWQLTAXHAYVLRG-CLJLJLNGSA-N 2 0 496.692 5.466 50 0 JKAARP CC[NH+]1CCN(c2c(C[N@@H+](Cc3cccc(C)c3)CC(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836374 569665259 /nfs/dbraw/zinc/66/52/59/569665259.db2.gz GMEIFOFUSMVAOP-UHFFFAOYSA-N 2 0 477.672 5.428 50 0 JKAARP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](CCC)Cc1ccccc1 ZINC000034836567 569665709 /nfs/dbraw/zinc/66/57/09/569665709.db2.gz XYJYQRSRVZQAMK-UHFFFAOYSA-N 2 0 477.672 5.518 50 0 JKAARP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](CCC)Cc1cccs1 ZINC000034836576 569665722 /nfs/dbraw/zinc/66/57/22/569665722.db2.gz OBQNDIQYMKHNRX-UHFFFAOYSA-N 2 0 483.701 5.580 50 0 JKAARP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1cc(C)ccc1C)C(C)C ZINC000034836847 569665830 /nfs/dbraw/zinc/66/58/30/569665830.db2.gz NRAGLHGEEBDHDK-UHFFFAOYSA-N 2 0 473.709 5.604 50 0 JKAARP CCOc1ccc(C[N@H+](Cc2c(CC)nn(-c3ccccc3)c2N2CC[NH+](CC)CC2)C(C)C)cc1 ZINC000034836805 569666029 /nfs/dbraw/zinc/66/60/29/569666029.db2.gz NLTLAAHHGPCHJO-UHFFFAOYSA-N 2 0 489.708 5.386 50 0 JKAARP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccc(C(C)C)cc1 ZINC000034836919 569666242 /nfs/dbraw/zinc/66/62/42/569666242.db2.gz ZWEUTXMZFBDZBY-UHFFFAOYSA-N 2 0 487.736 6.112 50 0 JKAARP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccc(OCC)cc1 ZINC000034836876 569666247 /nfs/dbraw/zinc/66/62/47/569666247.db2.gz IJOLNERBOSNICX-UHFFFAOYSA-N 2 0 489.708 5.388 50 0 JKAARP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](C[C@H](C)c1ccccc1)C1CC1 ZINC000034836962 569666313 /nfs/dbraw/zinc/66/63/13/569666313.db2.gz HJKARHKGQXPOAD-DEOSSOPVSA-N 2 0 471.693 5.345 50 0 JKAARP C[C@H]1CCC[N@H+](CCCNC(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccccc3)CC2)C1 ZINC000035451407 569696817 /nfs/dbraw/zinc/69/68/17/569696817.db2.gz JPJMGQGDOAWNNN-VWLOTQADSA-N 2 0 486.704 5.140 50 0 JKAARP Cc1cccc(Cn2c(C[NH+]3CCC(C(=O)NCCC[NH+]4CCCCC4)CC3)cc3ccccc32)c1 ZINC000035451490 569696864 /nfs/dbraw/zinc/69/68/64/569696864.db2.gz WJPACQRMFKTIPR-UHFFFAOYSA-N 2 0 486.704 5.202 50 0 JKAARP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000035451389 569696900 /nfs/dbraw/zinc/69/69/00/569696900.db2.gz YDDDKAMSQRJOFD-RUZDIDTESA-N 2 0 486.704 5.282 50 0 JKAARP c1ccc2c(c1)C1=[NH+]Cc3ccc(cc3)C[NH+]=C3C=CN(Cc4cccc(c4)CN2C=C1)c1ccccc13 ZINC000334159151 570184447 /nfs/dbraw/zinc/18/44/47/570184447.db2.gz HZWVJPDDZQOYGA-UHFFFAOYSA-N 2 0 492.626 7.046 50 0 in-vitro JKAARP CC1(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)[NH2+]C(C)(C)C2)CC(C)(C)[NH2+]1 ZINC000004105372 194378119 /nfs/dbraw/zinc/37/81/19/194378119.db2.gz XITRBUPOXXBIJN-UHFFFAOYSA-N 2 0 480.734 5.812 50 0 JKAARP CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000046055526 521634878 /nfs/dbraw/zinc/63/48/78/521634878.db2.gz NYCNFJLCQAEHKL-AREMUKBSSA-N 2 0 493.095 5.156 50 0 JKAARP COCC[N@H+](Cc1ccccn1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2ccc(F)c(OC)c2)CC1 ZINC000014991324 523757618 /nfs/dbraw/zinc/75/76/18/523757618.db2.gz PMTLZWIJVPSWSX-GDLZYMKVSA-N 2 0 491.651 5.201 50 0 JKAARP COCC[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2ccc(F)c(OC)c2)CC1 ZINC000014986755 523760693 /nfs/dbraw/zinc/76/06/93/523760693.db2.gz KSCXNSWUBRERQA-LJAQVGFWSA-N 2 0 491.651 5.201 50 0 JKAARP C[C@@H]([NH2+]CCCCCCCCCC[NH2+][C@@H](C)[C@@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 ZINC000016576232 525432498 /nfs/dbraw/zinc/43/24/98/525432498.db2.gz FLUZEKUQBMOUMU-NKHHQPSRSA-N 2 0 496.692 5.743 50 0 JKAARP O=C(NCCC[NH+]1CCCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000046055748 527660212 /nfs/dbraw/zinc/66/02/12/527660212.db2.gz JYVMXNULGHUKCB-UHFFFAOYSA-N 2 0 493.095 5.157 50 0 JKAARP C[n+]1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1-c1ccccc1 ZINC000002531030 554232906 /nfs/dbraw/zinc/23/29/06/554232906.db2.gz MACZMPWYWGMBMI-UHFFFAOYSA-N 2 0 490.650 7.671 50 0 JKAARP Cc1cc2nc(/C=C/c3nc4cc(C)c(C[NH+]5CCCCC5)cc4o3)oc2cc1C[NH+]1CCCCC1 ZINC000008399090 554574229 /nfs/dbraw/zinc/57/42/29/554574229.db2.gz RSDKLWLZCAPWIU-MDZDMXLPSA-N 2 0 484.644 6.728 50 0 JKAARP CN(C)c1ccc(C2=[NH+]N(c3ccc(-c4sc5ccccc5[s+]4)cc3)[C@@H](c3ccccc3)C2)cc1 ZINC000009244873 555020232 /nfs/dbraw/zinc/02/02/32/555020232.db2.gz ANSXGPNKKICUDR-HHHXNRCGSA-N 2 0 492.693 7.291 50 0 JKAARP Cc1ccc(C(=O)Nc2ccc(N3CCC([NH2+]C[C@H]4CCC[N@@H+](C(C)C)C4)CC3)cc2)c(C)c1 ZINC000011786085 555819035 /nfs/dbraw/zinc/81/90/35/555819035.db2.gz VFELWTDOWNHJFX-XMMPIXPASA-N 2 0 462.682 5.235 50 0 JKAARP Cc1ccccc1Cn1c(C[NH+]2CCC(C(=O)NCC[C@@H](C)[NH+]3CCCC3)CC2)cc2ccccc21 ZINC000015865841 556042531 /nfs/dbraw/zinc/04/25/31/556042531.db2.gz ULECZBAIXFQNPM-RUZDIDTESA-N 2 0 486.704 5.201 50 0 JKAARP CCCCC[NH+](CCCCC)Cn1c2ccccc2n(C[NH+](CCCCC)CCCCC)c1=S ZINC000012570786 556073063 /nfs/dbraw/zinc/07/30/63/556073063.db2.gz TWRSWUYPGIAYLM-UHFFFAOYSA-N 2 0 488.830 8.452 50 0 JKAARP CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1 ZINC000015944525 556080919 /nfs/dbraw/zinc/08/09/19/556080919.db2.gz ONPSQLVYBKBEGZ-DEOSSOPVSA-N 2 0 487.088 5.286 50 0 JKAARP O[C@@H](C[NH+]1CCC(CCCC2CC[NH+](C[C@@H](O)c3ccccc3)CC2)CC1)c1ccccc1 ZINC000013132766 556359074 /nfs/dbraw/zinc/35/90/74/556359074.db2.gz UERUCEISLMQXAE-ISILISOKSA-N 2 0 450.667 5.048 50 0 JKAARP CCCOc1ccc(C(=O)[C@@H](CC[C@@H](C[NH+](C)C)C(=O)c2ccc(OCCC)cc2)C[NH+](C)C)cc1 ZINC000006500689 569589096 /nfs/dbraw/zinc/58/90/96/569589096.db2.gz LWQLTAXHAYVLRG-UIOOFZCWSA-N 2 0 496.692 5.466 50 0 JKAARP C(CC[PH+](C1CCCCC1)C1CCCCC1)C[PH+](C1CCCCC1)C1CCCCC1 ZINC000059447685 569604004 /nfs/dbraw/zinc/60/40/04/569604004.db2.gz WNZGLXFLSFWPMP-UHFFFAOYSA-N 2 0 450.672 10.061 50 0 JKAARP CC[NH+]1CCN(c2c(C[N@@H+](Cc3ccc(C)cc3)CC(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836368 569665283 /nfs/dbraw/zinc/66/52/83/569665283.db2.gz NNAKCTAKSQQJJL-UHFFFAOYSA-N 2 0 477.672 5.428 50 0 JKAARP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc(C)cc1)C(C)C ZINC000034836808 569666174 /nfs/dbraw/zinc/66/61/74/569666174.db2.gz GSNBNWGDUZUOBS-UHFFFAOYSA-N 2 0 459.682 5.296 50 0 JKAARP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccccc1C ZINC000034836905 569666395 /nfs/dbraw/zinc/66/63/95/569666395.db2.gz YLONDXGLKFJIHO-UHFFFAOYSA-N 2 0 459.682 5.297 50 0 JKAARP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](CCCc1ccccc1)C1CC1 ZINC000034836949 569666487 /nfs/dbraw/zinc/66/64/87/569666487.db2.gz MVTDEFWOMVALBJ-UHFFFAOYSA-N 2 0 471.693 5.174 50 0 JKAARP C[C@@H]1CCC[N@H+](CCCNC(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccccc3)CC2)C1 ZINC000035451401 569696930 /nfs/dbraw/zinc/69/69/30/569696930.db2.gz JPJMGQGDOAWNNN-RUZDIDTESA-N 2 0 486.704 5.140 50 0 JKAARP C[C@@H]([NH2+]CCCCCCCCCC[NH2+][C@@H](C)[C@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 ZINC000245309692 570063047 /nfs/dbraw/zinc/06/30/47/570063047.db2.gz FLUZEKUQBMOUMU-XSHKJCDBSA-N 2 0 496.692 5.743 50 0 JKAARP COc1cccc(-n2c(SCC[NH+]3CCCC3)nnc2C2CC[NH+](Cc3sccc3C)CC2)c1 ZINC000299766479 570175373 /nfs/dbraw/zinc/17/53/73/570175373.db2.gz JEMKGJCTVZMOEJ-UHFFFAOYSA-N 2 0 497.734 5.213 50 0 JKAARP O=C1c2ccccc2[C@H]([NH2+]C2CCCCC2)N1CCN1C(=O)c2ccccc2[C@H]1[NH2+]C1CCCCC1 ZINC000334163575 570185213 /nfs/dbraw/zinc/18/52/13/570185213.db2.gz XPAPJVVRDQPNTD-HNRBIFIRSA-N 2 0 486.660 5.140 50 0 JKAARP O=C1c2ccccc2[C@@H]([NH2+]C2CCCCC2)N1CCN1C(=O)c2ccccc2[C@H]1[NH2+]C1CCCCC1 ZINC000334163576 570185226 /nfs/dbraw/zinc/18/52/26/570185226.db2.gz XPAPJVVRDQPNTD-NSOVKSMOSA-N 2 0 486.660 5.140 50 0 JKAARP O=C1c2ccccc2[C@H]([NH2+]C2CCCCC2)N1CCN1C(=O)c2ccccc2[C@@H]1[NH2+]C1CCCCC1 ZINC000334163577 570185231 /nfs/dbraw/zinc/18/52/31/570185231.db2.gz XPAPJVVRDQPNTD-VSGBNLITSA-N 2 0 486.660 5.140 50 0 JKAARP c1ccc2c(c1)[nH+]c1c(c2NCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)CCCC1 ZINC000003641317 194347262 /nfs/dbraw/zinc/34/72/62/194347262.db2.gz IYNUCVAQGDCTFO-UHFFFAOYSA-N 2 0 478.684 7.625 50 0 JKAARP c1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3ccccc32)NCc2ccc(cc2)CN1 ZINC000003960761 194367757 /nfs/dbraw/zinc/36/77/57/194367757.db2.gz HZWVJPDDZQOYGA-UHFFFAOYSA-P 2 0 494.642 6.202 50 0 aggregator,in-vitro JKAARP COc1ccc(C(=O)[C@H](CC[C@@H](C[NH2+]C(C)(C)C)C(=O)c2ccc(OC)cc2)C[NH2+]C(C)(C)C)cc1 ZINC000006075186 194411692 /nfs/dbraw/zinc/41/16/92/194411692.db2.gz RPSRHRCHOHZXED-PSWAGMNNSA-N 2 0 496.692 5.558 50 0 JKAARP COCC[N@H+](Cc1ccccn1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2ccc(F)c(OC)c2)CC1 ZINC000014991322 523757520 /nfs/dbraw/zinc/75/75/20/523757520.db2.gz PMTLZWIJVPSWSX-LJAQVGFWSA-N 2 0 491.651 5.201 50 0 JKAARP COc1ccc(NC(=O)CC[C@H]2C[N@H+](CC(c3ccccc3)c3ccccc3)CC[C@H]2[NH+](C)C)cc1 ZINC000014987129 524484547 /nfs/dbraw/zinc/48/45/47/524484547.db2.gz WZDCEEUZEQODHB-FREGXXQWSA-N 2 0 485.672 5.498 50 0 JKAARP O=C(NCCC1=CCCCC1)[C@H]1CC12CC[NH+](Cc1cc(C[NH+]3CCCCC3)cs1)CC2 ZINC000014879354 527624087 /nfs/dbraw/zinc/62/40/87/527624087.db2.gz UXVNRUAVNBSGEF-RUZDIDTESA-N 2 0 455.712 5.343 50 0 JKAARP O=C(NCCC[NH+]1CCCCCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000046055464 527665810 /nfs/dbraw/zinc/66/58/10/527665810.db2.gz QJJZKXCHOQNLGB-UHFFFAOYSA-N 2 0 486.704 5.284 50 0 JKAARP CCC[NH+](CCC)C[C@H](CC[C@@H](C[NH+](CCC)CCC)C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000006481802 554545486 /nfs/dbraw/zinc/54/54/86/554545486.db2.gz NSYBSXIEPAVCCN-KYJUHHDHSA-N 2 0 492.748 7.009 50 0 JKAARP C[NH+](CCCC(=O)c1ccc(C(=O)CCC[N@@H+](C)Cc2ccccc2)cc1)Cc1ccccc1 ZINC000006878750 554560448 /nfs/dbraw/zinc/56/04/48/554560448.db2.gz WCMCXPQAMLRNBW-UHFFFAOYSA-N 2 0 456.630 5.876 50 0 JKAARP c1ccc(C[NH+]2CP(c3ccccc3)C[NH+](Cc3ccccc3)CP(c3ccccc3)C2)cc1 ZINC000009659313 555362833 /nfs/dbraw/zinc/36/28/33/555362833.db2.gz AYHOWSOXPGUXFI-UHFFFAOYSA-N 2 0 482.548 6.449 50 0 JKAARP Cc1ccc(C(=O)Nc2ccc(N3CCC([NH2+]C[C@@H]4CCC[N@@H+](C(C)C)C4)CC3)cc2)c(C)c1 ZINC000011786084 555819051 /nfs/dbraw/zinc/81/90/51/555819051.db2.gz VFELWTDOWNHJFX-DEOSSOPVSA-N 2 0 462.682 5.235 50 0 JKAARP COCC[N@H+](Cc1ccccn1)[C@@H](Cc1ccccc1)C1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012152591 555926726 /nfs/dbraw/zinc/92/67/26/555926726.db2.gz OONQAOBBFTWKAN-HKBQPEDESA-N 2 0 469.673 5.021 50 0 JKAARP CC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)cc2)cc(C(C)(C)C)[s+]1 ZINC000025557775 556220319 /nfs/dbraw/zinc/22/03/19/556220319.db2.gz WAQLSMVGVJIPBA-UHFFFAOYSA-N 2 0 492.838 10.896 50 0 JKAARP CCCCc1c(C)c(/C=C2/[NH+]=CC(C)=C2C)[nH]c1Cc1[nH]c(/C=C2\[NH+]=CC(C)=C2C)c(C)c1CCCC ZINC000017160352 556229742 /nfs/dbraw/zinc/22/97/42/556229742.db2.gz XGXLNGTZTWOFSB-MRSWHFBJSA-N 2 0 496.743 8.759 50 0 JKAARP CC[C@@H](c1ccc(OCC[NH+](CC)CC)cc1)[C@H](CC)c1ccc(OCC[NH+](CC)CC)cc1 ZINC000031291809 556395416 /nfs/dbraw/zinc/39/54/16/556395416.db2.gz UBDWKOZBPSKHMO-RNPORBBMSA-N 2 0 468.726 6.815 50 0 in-vitro JKAARP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](CCC)Cc1ccc(F)cc1 ZINC000034836573 569665538 /nfs/dbraw/zinc/66/55/38/569665538.db2.gz GEHNBSYDGBNRLX-UHFFFAOYSA-N 2 0 495.662 5.657 50 0 JKAARP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](CCC)Cc1sccc1C ZINC000034836587 569665586 /nfs/dbraw/zinc/66/55/86/569665586.db2.gz QWBFZVYKCKTOMZ-UHFFFAOYSA-N 2 0 497.728 5.888 50 0 JKAARP CCC[N@H+](CCCc1ccccc1)Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1 ZINC000034836885 569666231 /nfs/dbraw/zinc/66/62/31/569666231.db2.gz YBCBXDCPZDMBHS-UHFFFAOYSA-N 2 0 473.709 5.421 50 0 JKAARP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1cc(C)ccc1C ZINC000034836925 569666305 /nfs/dbraw/zinc/66/63/05/569666305.db2.gz ONGJKSHGKCXIPK-UHFFFAOYSA-N 2 0 473.709 5.606 50 0 JKAARP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccc(Cl)cc1 ZINC000034836863 569666430 /nfs/dbraw/zinc/66/64/30/569666430.db2.gz OQKJRXFZTHPRQA-UHFFFAOYSA-N 2 0 480.100 5.642 50 0 JKAARP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccc(C)cc1C ZINC000034836915 569666467 /nfs/dbraw/zinc/66/64/67/569666467.db2.gz VLEAQQJFUNWWKE-UHFFFAOYSA-N 2 0 473.709 5.606 50 0 JKAARP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1cccc(OCC)c1 ZINC000034836930 569666472 /nfs/dbraw/zinc/66/64/72/569666472.db2.gz IXHIGWXWULQMEM-UHFFFAOYSA-N 2 0 489.708 5.388 50 0 JKAARP CCC[N@H+](Cc1sccc1C)Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1 ZINC000034836891 569666500 /nfs/dbraw/zinc/66/65/00/569666500.db2.gz JIBYKYJUYNKGIE-UHFFFAOYSA-N 2 0 465.711 5.359 50 0 JKAARP Cc1cc(=[NH2+])c2ccccc2n1CCCCCCCCCCn1c(C)cc(=[NH2+])c2ccccc21 ZINC000100090021 569752750 /nfs/dbraw/zinc/75/27/50/569752750.db2.gz PCSWXVJAIHCTMO-UHFFFAOYSA-N 2 0 454.662 6.993 50 0 world JKAARP COc1ccc([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000102951087 569829807 /nfs/dbraw/zinc/82/98/07/569829807.db2.gz OGINYXKCGXTSFR-XCZPVHLTSA-N 2 0 452.602 5.534 50 0 JKAARP 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 570099882 /nfs/dbraw/zinc/09/98/82/570099882.db2.gz KUGQIPDYEXNCQQ-QPXUXIHVSA-N 2 0 460.493 5.375 50 0 JKAARP CCN1C=CC(=C/C=C(/C=C\c2cc[n+](CC)c3ccccc23)c2cc[n+](CC)c3ccccc23)C=C1 ZINC000004583904 194392511 /nfs/dbraw/zinc/39/25/11/194392511.db2.gz HWFYYJBVRJSZRV-UHFFFAOYSA-N 2 0 485.675 6.994 50 0 JKAARP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCCC[N@@H+](C)Cc2ccccc2)CC1 ZINC000020735344 195212370 /nfs/dbraw/zinc/21/23/70/195212370.db2.gz IVJSYJDLPMWRJM-UHFFFAOYSA-N 2 0 495.067 5.154 50 0 JKAARP Cc1ccc(Cn2c(C[NH+]3CCC(C(=O)NCCC[NH+]4CCCCC4)CC3)cc3ccccc32)cc1 ZINC000021116314 195278804 /nfs/dbraw/zinc/27/88/04/195278804.db2.gz SYPSONVSNRMAHK-UHFFFAOYSA-N 2 0 486.704 5.202 50 0 JKAARP Cc1ccc(Cn2c(C[NH+]3CCC(C(=O)NCC[NH+]4CCCCCC4)CC3)cc3ccccc32)cc1 ZINC000021116324 195278919 /nfs/dbraw/zinc/27/89/19/195278919.db2.gz IKGXNERPCVGLAJ-UHFFFAOYSA-N 2 0 486.704 5.202 50 0 JKAARP CCCOc1ccc(C(=O)[C@@H](CC[C@@H](C[NH2+]CC)C(=O)c2ccc(OCCC)cc2)C[NH2+]CC)cc1 ZINC000008757118 520337215 /nfs/dbraw/zinc/33/72/15/520337215.db2.gz CKJMLCBLCIPXFD-UIOOFZCWSA-N 2 0 496.692 5.561 50 0 JKAARP CC[NH+](CC)CCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055608 520667413 /nfs/dbraw/zinc/66/74/13/520667413.db2.gz MATAEEUOQCRZLD-UHFFFAOYSA-N 2 0 481.084 5.013 50 0 JKAARP CC[N@@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055634 521654550 /nfs/dbraw/zinc/65/45/50/521654550.db2.gz WJUGMOCEZLHVBW-SANMLTNESA-N 2 0 493.095 5.156 50 0 JKAARP C[N@H+](CCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2)CC1)C1CCCCC1 ZINC000046055469 522842597 /nfs/dbraw/zinc/84/25/97/522842597.db2.gz YHVBAUWWAWMOII-UHFFFAOYSA-N 2 0 486.704 5.282 50 0 JKAARP c1ccc2c(c1)[nH+]c1c(c2NCCCCNc2c3ccccc3[nH+]c3c2CCCC3)CCCC1 ZINC000014947264 526515312 /nfs/dbraw/zinc/51/53/12/526515312.db2.gz RUTSCXRBSZSXSL-UHFFFAOYSA-N 2 0 450.630 6.845 50 0 JKAARP O=C(NCCC[NH+]1CCCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055661 527659903 /nfs/dbraw/zinc/65/99/03/527659903.db2.gz IXYRQKFIDPRVKS-UHFFFAOYSA-N 2 0 493.095 5.157 50 0 JKAARP CCC[NH+](CCC)C[C@@H](CC[C@@H](C[NH+](CCC)CCC)C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000006481792 554545502 /nfs/dbraw/zinc/54/55/02/554545502.db2.gz NSYBSXIEPAVCCN-RNPORBBMSA-N 2 0 492.748 7.009 50 0 JKAARP CC[NH+](CC)C[C@H](CC[C@@H](C[NH+](CC)CC)C(=O)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 ZINC000008387044 554570000 /nfs/dbraw/zinc/57/00/00/554570000.db2.gz XGDPBXQPYHDREZ-UIOOFZCWSA-N 2 0 496.692 5.466 50 0 JKAARP Cc1ccccc1Cn1c(C[NH+]2CCC(C(=O)NCC[C@H](C)[NH+]3CCCC3)CC2)cc2ccccc21 ZINC000015865839 556042557 /nfs/dbraw/zinc/04/25/57/556042557.db2.gz ULECZBAIXFQNPM-VWLOTQADSA-N 2 0 486.704 5.201 50 0 JKAARP CC[C@@H](c1ccc(OCC[NH+](CC)CC)cc1)[C@@H](CC)c1ccc(OCC[NH+](CC)CC)cc1 ZINC000031291811 556395489 /nfs/dbraw/zinc/39/54/89/556395489.db2.gz UBDWKOZBPSKHMO-KYJUHHDHSA-N 2 0 468.726 6.815 50 0 in-vitro JKAARP CCCOc1ccc(C(=O)[C@H](CC[C@H](C[NH2+]CC)C(=O)c2ccc(OCCC)cc2)C[NH2+]CC)cc1 ZINC000008691085 562954013 /nfs/dbraw/zinc/95/40/13/562954013.db2.gz CKJMLCBLCIPXFD-CLJLJLNGSA-N 2 0 496.692 5.561 50 0 JKAARP CC[C@H](C)[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1)Cc1ccc(C)cc1C ZINC000034836414 569665605 /nfs/dbraw/zinc/66/56/05/569665605.db2.gz RUACSUVOFHMWQL-DEOSSOPVSA-N 2 0 491.699 5.879 50 0 JKAARP CC[C@H](C)[N@H+](Cc1cccs1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1 ZINC000034836401 569665761 /nfs/dbraw/zinc/66/57/61/569665761.db2.gz NPXSMBUNKNYJAS-FQEVSTJZSA-N 2 0 469.674 5.324 50 0 JKAARP CC[C@H](C)[N@H+](Cc1sccc1C)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1 ZINC000034836407 569665770 /nfs/dbraw/zinc/66/57/70/569665770.db2.gz OLLLVGRAJXQJPS-NRFANRHFSA-N 2 0 483.701 5.632 50 0 JKAARP CCOc1cccc(C[N@H+](Cc2c(CC)nn(-c3ccccc3)c2N2CC[NH+](CC)CC2)C(C)C)c1 ZINC000034836855 569666077 /nfs/dbraw/zinc/66/60/77/569666077.db2.gz PNTMTBSCAMILFW-UHFFFAOYSA-N 2 0 489.708 5.386 50 0 JKAARP C(C[PH+](C1CCCCC1)C1CCCCC1)[NH2+]CC[PH+](C1CCCCC1)C1CCCCC1 ZINC000086012833 569716816 /nfs/dbraw/zinc/71/68/16/569716816.db2.gz OQJIHPKBLHGKJN-UHFFFAOYSA-N 3 0 465.687 8.871 50 0 JKAARP C[C@@H]([NH2+]CCCCCCCCCC[NH2+][C@@H](C)[C@@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 ZINC000035993570 569745489 /nfs/dbraw/zinc/74/54/89/569745489.db2.gz FLUZEKUQBMOUMU-BMAQFFHMSA-N 2 0 496.692 5.743 50 0 JKAARP