smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCNc1nc(-c2ccncc2)nc2c1C[N@H+](Cc1ccccc1F)CC2 ZINC000019526413 556784599 /nfs/dbraw/zinc/78/45/99/556784599.db2.gz SWSOLCNPZMHXED-UHFFFAOYSA-N 2 2 434.563 3.990 40 0 IHABLP CC[NH+](CC)CCNc1nc(-c2ccncc2)nc2c1C[N@@H+](Cc1ccccc1F)CC2 ZINC000019526413 556784601 /nfs/dbraw/zinc/78/46/01/556784601.db2.gz SWSOLCNPZMHXED-UHFFFAOYSA-N 2 2 434.563 3.990 40 0 IHABLP COc1ccc(NC(=O)C[N@@H+]2CCC[C@@H](c3cc(Nc4cnccn4)cc(C)[nH+]3)C2)cc1 ZINC000072374849 556949066 /nfs/dbraw/zinc/94/90/66/556949066.db2.gz NFZCHCCVHIEAMD-GOSISDBHSA-N 2 2 432.528 3.750 40 0 IHABLP COc1ccc(NC(=O)C[N@H+]2CCC[C@@H](c3cc(Nc4cnccn4)cc(C)[nH+]3)C2)cc1 ZINC000072374849 556949070 /nfs/dbraw/zinc/94/90/70/556949070.db2.gz NFZCHCCVHIEAMD-GOSISDBHSA-N 2 2 432.528 3.750 40 0 IHABLP CCc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(OCC[NH+](C)C)cc2)n1 ZINC000257199584 568664879 /nfs/dbraw/zinc/66/48/79/568664879.db2.gz AAAHWCWPZPSPIW-QFIPXVFZSA-N 2 2 433.556 3.747 40 0 IHABLP O=C(COc1ccc(C[NH+]2CCCC2)cc1)N1CCC[C@@H]1c1cccc(-n2cc[nH+]c2)n1 ZINC000257213312 568671285 /nfs/dbraw/zinc/67/12/85/568671285.db2.gz CHAPMGALXKBUIE-HSZRJFAPSA-N 2 2 431.540 3.606 40 0 IHABLP Cc1cccc(Nc2cc(C)[nH+]c(C3CCN(C(=O)[C@@H](C)C[NH+]4CCOCC4)CC3)c2)[nH+]1 ZINC000257292124 568707660 /nfs/dbraw/zinc/70/76/60/568707660.db2.gz QKCRUUDQUWXDCI-SFHVURJKSA-N 3 2 437.588 3.511 40 0 IHABLP C[NH+](C)CCCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(C2CC2)[nH+]1 ZINC000329003480 568809073 /nfs/dbraw/zinc/80/90/73/568809073.db2.gz KOBAZSVAROIUTC-UHFFFAOYSA-N 2 2 429.874 3.857 40 0 IHABLP Cc1cc(C(=O)C[NH+]2CCC(O)(C[N@@H+]3CCCC[C@H]3c3cccnc3)CC2)c(C)s1 ZINC000019567832 556807981 /nfs/dbraw/zinc/80/79/81/556807981.db2.gz BAGVEDPACJJYEH-QFIPXVFZSA-N 2 2 427.614 3.997 40 0 IHABLP Cc1cc(C(=O)C[NH+]2CCC(O)(C[N@H+]3CCCC[C@H]3c3cccnc3)CC2)c(C)s1 ZINC000019567832 556807983 /nfs/dbraw/zinc/80/79/83/556807983.db2.gz BAGVEDPACJJYEH-QFIPXVFZSA-N 2 2 427.614 3.997 40 0 IHABLP COc1cc(C[N@@H+]2CCC[C@@H]2c2ccc(Nc3[nH+]cccc3C)cn2)ccc1OCC(N)=O ZINC000072353185 556925980 /nfs/dbraw/zinc/92/59/80/556925980.db2.gz BMYAMSNZYFJUQY-OAQYLSRUSA-N 2 2 447.539 3.738 40 0 IHABLP COc1cc(C[N@H+]2CCC[C@@H]2c2ccc(Nc3[nH+]cccc3C)cn2)ccc1OCC(N)=O ZINC000072353185 556925983 /nfs/dbraw/zinc/92/59/83/556925983.db2.gz BMYAMSNZYFJUQY-OAQYLSRUSA-N 2 2 447.539 3.738 40 0 IHABLP OC1(COc2ccccc2F)CC[NH+](Cc2cccc(OCCCn3cc[nH+]c3)c2)CC1 ZINC000585270046 568616776 /nfs/dbraw/zinc/61/67/76/568616776.db2.gz BHFVVWBFFDWPGR-UHFFFAOYSA-N 2 2 439.531 3.897 40 0 IHABLP O=C(c1ccccc1C[NH+]1CCOCC1)N1CCC[C@@H](Cc2cccn3cc[nH+]c23)CC1 ZINC000257277951 568701199 /nfs/dbraw/zinc/70/11/99/568701199.db2.gz OADFBQYJVMFBPK-OAQYLSRUSA-N 2 2 432.568 3.652 40 0 IHABLP COc1ccc2c(C[N@@H+]3CCO[C@H](c4ccc(-c5ccc(N)[nH+]c5)cn4)C3)cn(C)c2c1 ZINC000019693649 569229113 /nfs/dbraw/zinc/22/91/13/569229113.db2.gz CNVUALKBEWNULE-DEOSSOPVSA-N 2 2 429.524 3.800 40 0 IHABLP COc1ccc2c(C[N@H+]3CCO[C@H](c4ccc(-c5ccc(N)[nH+]c5)cn4)C3)cn(C)c2c1 ZINC000019693649 569229115 /nfs/dbraw/zinc/22/91/15/569229115.db2.gz CNVUALKBEWNULE-DEOSSOPVSA-N 2 2 429.524 3.800 40 0 IHABLP Cc1cc(Nc2ncccc2C)cc([C@H]2CCC[N@H+](CC(=O)NCc3ccccn3)C2)[nH+]1 ZINC000072374938 556949438 /nfs/dbraw/zinc/94/94/38/556949438.db2.gz NHRDUCYTSBBMIL-FQEVSTJZSA-N 2 2 430.556 3.728 40 0 IHABLP Cc1cc(Nc2ncccc2C)cc([C@H]2CCC[N@@H+](CC(=O)NCc3ccccn3)C2)[nH+]1 ZINC000072374938 556949439 /nfs/dbraw/zinc/94/94/39/556949439.db2.gz NHRDUCYTSBBMIL-FQEVSTJZSA-N 2 2 430.556 3.728 40 0 IHABLP COCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@@H]2[C@H]1CCC[C@@H]2[NH2+]CCCn1cc[nH+]c1 ZINC000257260642 568693330 /nfs/dbraw/zinc/69/33/30/568693330.db2.gz LDSNJQAPJHDXNR-GBAAUQCPSA-N 2 2 445.007 3.716 40 0 IHABLP CNc1cc(C2CC[NH2+]CC2)nc(C[N@H+](C)Cc2ccc(OC3CCCC3)c(OC)c2)n1 ZINC000019710050 569234937 /nfs/dbraw/zinc/23/49/37/569234937.db2.gz NUAIHDRKAKDDJO-UHFFFAOYSA-N 2 2 439.604 3.947 40 0 IHABLP CNc1cc(C2CC[NH2+]CC2)nc(C[N@@H+](C)Cc2ccc(OC3CCCC3)c(OC)c2)n1 ZINC000019710050 569234938 /nfs/dbraw/zinc/23/49/38/569234938.db2.gz NUAIHDRKAKDDJO-UHFFFAOYSA-N 2 2 439.604 3.947 40 0 IHABLP C[NH+]1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(-c5ccc(OC(F)(F)F)cc5)c43)C2)CC1 ZINC000004258732 291367860 /nfs/dbraw/zinc/36/78/60/291367860.db2.gz ZMMQIXUGTAESJO-FUHWJXTLSA-N 2 2 447.501 3.927 40 0 biogenic,in-vitro IHABLP C[NH+]1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(-c5ccc(OC(F)(F)F)cc5)c43)C2)CC1 ZINC000004258732 291367862 /nfs/dbraw/zinc/36/78/62/291367862.db2.gz ZMMQIXUGTAESJO-FUHWJXTLSA-N 2 2 447.501 3.927 40 0 biogenic,in-vitro IHABLP Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1c1cc(Nc2[nH+]cccc2C)cc(C)[nH+]1 ZINC000072372686 556943847 /nfs/dbraw/zinc/94/38/47/556943847.db2.gz YVKQBGDWPJTMLO-IBGZPJMESA-N 2 2 427.530 3.968 40 0 IHABLP CCc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccccc2OCC[NH+](C)C)n1 ZINC000257223054 568675653 /nfs/dbraw/zinc/67/56/53/568675653.db2.gz DVSAXEPAUWRGST-NRFANRHFSA-N 2 2 433.556 3.747 40 0 IHABLP CC[NH+]1CCC(CC(=O)N2CCO[C@@H](c3cc(Nc4cccc(C)[nH+]4)cc(C)[nH+]3)C2)CC1 ZINC000257233184 568680730 /nfs/dbraw/zinc/68/07/30/568680730.db2.gz GOESMZPBBOPXGB-HSZRJFAPSA-N 3 2 437.588 3.859 40 0 IHABLP Cc1[nH+]c2c(n1C(C)C)CN(C(=O)c1ccnn1C)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306129423 568765776 /nfs/dbraw/zinc/76/57/76/568765776.db2.gz ICMXUODBJSAGBZ-UHFFFAOYSA-N 2 2 446.599 3.696 40 0 IHABLP C[NH+](C)CCCNc1nc(NCc2ccccc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328980012 568808470 /nfs/dbraw/zinc/80/84/70/568808470.db2.gz GKLKKQBKCGRGCT-UHFFFAOYSA-N 2 2 445.489 3.862 40 0 IHABLP Cc1[nH+]ccn1-c1cc(N2CCC(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)[nH+]cn1 ZINC000070637895 569548921 /nfs/dbraw/zinc/54/89/21/569548921.db2.gz QHQVMTKBTMESGE-UHFFFAOYSA-N 2 2 448.424 3.984 40 0 IHABLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CC[NH+](C)CC1 ZINC000040934036 520802886 /nfs/dbraw/zinc/80/28/86/520802886.db2.gz IBHNEKVLDKCEQY-UHFFFAOYSA-N 2 2 441.482 3.506 40 0 in-vitro IHABLP Cc1ccccc1C[N@H+](Cc1cnc(N2CCOCC2)nc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000019237146 556722217 /nfs/dbraw/zinc/72/22/17/556722217.db2.gz UTNWRAILYZGQHC-UHFFFAOYSA-N 2 2 437.632 3.933 40 0 IHABLP Cc1ccccc1C[N@@H+](Cc1cnc(N2CCOCC2)nc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000019237146 556722221 /nfs/dbraw/zinc/72/22/21/556722221.db2.gz UTNWRAILYZGQHC-UHFFFAOYSA-N 2 2 437.632 3.933 40 0 IHABLP COc1cc(C[N@@H+]2CCC[C@@H]2c2ccc(Nc3cccc(C)[nH+]3)cn2)ccc1OCC(N)=O ZINC000072353183 556926106 /nfs/dbraw/zinc/92/61/06/556926106.db2.gz MUEXRPOAEGWNRG-OAQYLSRUSA-N 2 2 447.539 3.738 40 0 IHABLP COc1cc(C[N@H+]2CCC[C@@H]2c2ccc(Nc3cccc(C)[nH+]3)cn2)ccc1OCC(N)=O ZINC000072353183 556926108 /nfs/dbraw/zinc/92/61/08/556926108.db2.gz MUEXRPOAEGWNRG-OAQYLSRUSA-N 2 2 447.539 3.738 40 0 IHABLP C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000223235725 557449419 /nfs/dbraw/zinc/44/94/19/557449419.db2.gz PAKKEZXUFGMHDG-RPWUZVMVSA-N 2 2 448.640 3.863 40 0 IHABLP Cc1nc(Nc2cc(C)[nH+]c([C@@H]3CC[N@H+](CC(=O)NCc4ccccn4)C3)c2)sc1C ZINC000257212584 568670999 /nfs/dbraw/zinc/67/09/99/568670999.db2.gz CEBRQVUPBVQQJZ-GOSISDBHSA-N 2 2 436.585 3.708 40 0 IHABLP Cc1nc(Nc2cc(C)[nH+]c([C@@H]3CC[N@@H+](CC(=O)NCc4ccccn4)C3)c2)sc1C ZINC000257212584 568671002 /nfs/dbraw/zinc/67/10/02/568671002.db2.gz CEBRQVUPBVQQJZ-GOSISDBHSA-N 2 2 436.585 3.708 40 0 IHABLP CN(C)c1cc([C@@H]2CCCN(C(=O)C3(Cc4ccccc4F)CC[NH+](C)CC3)C2)cc[nH+]1 ZINC000257324328 568721873 /nfs/dbraw/zinc/72/18/73/568721873.db2.gz WOENORRYRUTLFN-JOCHJYFZSA-N 2 2 438.591 3.947 40 0 IHABLP C[NH+](C)CCCNc1nc(Nc2cccc(Br)c2)cc(-c2ccccc2)[nH+]1 ZINC000328993197 568808604 /nfs/dbraw/zinc/80/86/04/568808604.db2.gz IZTIBNHCNBSAHL-UHFFFAOYSA-N 2 2 426.362 3.857 40 0 IHABLP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000038831283 556621615 /nfs/dbraw/zinc/62/16/15/556621615.db2.gz ZYLPSFAXQKRERB-UHFFFAOYSA-N 2 2 442.003 3.701 40 0 IHABLP Cc1nc(Nc2cc(C)[nH+]c([C@H]3CC[N@H+](CC(=O)NCc4ccccn4)C3)c2)sc1C ZINC000257212585 568670946 /nfs/dbraw/zinc/67/09/46/568670946.db2.gz CEBRQVUPBVQQJZ-SFHVURJKSA-N 2 2 436.585 3.708 40 0 IHABLP Cc1nc(Nc2cc(C)[nH+]c([C@H]3CC[N@@H+](CC(=O)NCc4ccccn4)C3)c2)sc1C ZINC000257212585 568670949 /nfs/dbraw/zinc/67/09/49/568670949.db2.gz CEBRQVUPBVQQJZ-SFHVURJKSA-N 2 2 436.585 3.708 40 0 IHABLP Cc1cc(Nc2ccccn2)cc([C@H]2CN(C(=O)C[N@@H+](C)Cc3ccccc3F)CCO2)[nH+]1 ZINC000257240439 568684106 /nfs/dbraw/zinc/68/41/06/568684106.db2.gz HTMZSMWPQSNFJR-HSZRJFAPSA-N 2 2 449.530 3.700 40 0 IHABLP Cc1cc(Nc2ccccn2)cc([C@H]2CN(C(=O)C[N@H+](C)Cc3ccccc3F)CCO2)[nH+]1 ZINC000257240439 568684109 /nfs/dbraw/zinc/68/41/09/568684109.db2.gz HTMZSMWPQSNFJR-HSZRJFAPSA-N 2 2 449.530 3.700 40 0 IHABLP C[C@@H](C(=O)c1ccc(F)cc1)[NH+]1CCC(O)(C[N@@H+]2CCCC[C@H]2c2cccnc2)CC1 ZINC000253371730 569208499 /nfs/dbraw/zinc/20/84/99/569208499.db2.gz CDHKEHPWTKXFLB-CVDCTZTESA-N 2 2 425.548 3.846 40 0 IHABLP C[C@@H](C(=O)c1ccc(F)cc1)[NH+]1CCC(O)(C[N@H+]2CCCC[C@H]2c2cccnc2)CC1 ZINC000253371730 569208501 /nfs/dbraw/zinc/20/85/01/569208501.db2.gz CDHKEHPWTKXFLB-CVDCTZTESA-N 2 2 425.548 3.846 40 0 IHABLP CCN(CC[NH+](C)C)c1nc(-c2ccccn2)nc2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000019526588 556784981 /nfs/dbraw/zinc/78/49/81/556784981.db2.gz JBMYXBIPHBGUIV-UHFFFAOYSA-N 2 2 434.563 3.624 40 0 IHABLP CCN(CC[NH+](C)C)c1nc(-c2ccccn2)nc2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000019526588 556784982 /nfs/dbraw/zinc/78/49/82/556784982.db2.gz JBMYXBIPHBGUIV-UHFFFAOYSA-N 2 2 434.563 3.624 40 0 IHABLP CN(C)c1ncc(-c2ccc(N)[nH+]c2)c(C2CC[NH+](CCOc3ccc(F)cc3)CC2)n1 ZINC000019694870 556851100 /nfs/dbraw/zinc/85/11/00/556851100.db2.gz DQRDSBYNQXKEST-UHFFFAOYSA-N 2 2 436.535 3.584 40 0 IHABLP c1ccc(C[NH+]2CCC(N3CC[NH+](C4CC[NH+](Cc5ccccc5)CC4)CC3)CC2)cc1 ZINC000097966158 568794880 /nfs/dbraw/zinc/79/48/80/568794880.db2.gz RAXBMXLFBMNBIP-UHFFFAOYSA-N 3 2 432.656 3.933 40 0 IHABLP C[NH+](C)CCCNc1nc(Nc2ccc(Br)cc2F)cc(-c2ccccc2)[nH+]1 ZINC000328958496 568807622 /nfs/dbraw/zinc/80/76/22/568807622.db2.gz APKYFDHNQZPQIM-UHFFFAOYSA-N 2 2 444.352 3.996 40 0 IHABLP Cc1[nH+]c2ccccc2n1Cc1cc(NCC2([NH+]3CCOCC3)CCCCC2)nc(C)n1 ZINC000072373214 556945703 /nfs/dbraw/zinc/94/57/03/556945703.db2.gz NRVWSPCTMYHITR-UHFFFAOYSA-N 2 2 434.588 3.938 40 0 IHABLP C[N@H+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[NH+](C)[C@@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257335073 568726530 /nfs/dbraw/zinc/72/65/30/568726530.db2.gz YIOUZUYDUDZWIU-FTGRUMRQSA-N 2 2 446.639 3.989 40 0 IHABLP C[N@@H+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[NH+](C)[C@@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257335073 568726534 /nfs/dbraw/zinc/72/65/34/568726534.db2.gz YIOUZUYDUDZWIU-FTGRUMRQSA-N 2 2 446.639 3.989 40 0 IHABLP C[NH+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[N@H+](C)[C@@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257335073 568726536 /nfs/dbraw/zinc/72/65/36/568726536.db2.gz YIOUZUYDUDZWIU-FTGRUMRQSA-N 2 2 446.639 3.989 40 0 IHABLP C[NH+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[N@@H+](C)[C@@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257335073 568726540 /nfs/dbraw/zinc/72/65/40/568726540.db2.gz YIOUZUYDUDZWIU-FTGRUMRQSA-N 2 2 446.639 3.989 40 0 IHABLP CC(=O)Nc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(-n4cc[nH+]c4)nc3)no2)cc1 ZINC000035425791 519716583 /nfs/dbraw/zinc/71/65/83/519716583.db2.gz OWLHLSNJLOTZEI-FQEVSTJZSA-N 2 2 429.484 3.613 40 0 biogenic,in-vitro IHABLP CC(=O)Nc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccc(-n4cc[nH+]c4)nc3)no2)cc1 ZINC000035425791 519716584 /nfs/dbraw/zinc/71/65/84/519716584.db2.gz OWLHLSNJLOTZEI-FQEVSTJZSA-N 2 2 429.484 3.613 40 0 biogenic,in-vitro IHABLP Cc1cc(Nc2cnccn2)cc([C@@H]2CCCN(C(=O)C[N@@H+](C)Cc3ccccc3F)C2)[nH+]1 ZINC000072375067 556950552 /nfs/dbraw/zinc/95/05/52/556950552.db2.gz MHVXITDWXZAODC-HXUWFJFHSA-N 2 2 448.546 3.901 40 0 IHABLP Cc1cc(Nc2cnccn2)cc([C@@H]2CCCN(C(=O)C[N@H+](C)Cc3ccccc3F)C2)[nH+]1 ZINC000072375067 556950555 /nfs/dbraw/zinc/95/05/55/556950555.db2.gz MHVXITDWXZAODC-HXUWFJFHSA-N 2 2 448.546 3.901 40 0 IHABLP C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000223235842 557449473 /nfs/dbraw/zinc/44/94/73/557449473.db2.gz PAKKEZXUFGMHDG-DNQXCXABSA-N 2 2 448.640 3.863 40 0 IHABLP C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000223235672 557449499 /nfs/dbraw/zinc/44/94/99/557449499.db2.gz PAKKEZXUFGMHDG-ZEQRLZLVSA-N 2 2 448.640 3.863 40 0 IHABLP O=C(c1ccc(OCC[NH+]2CCCC2)cc1)N1CCC[C@H]1c1cccc(-n2cc[nH+]c2)n1 ZINC000257342784 568729953 /nfs/dbraw/zinc/72/99/53/568729953.db2.gz ZQDQGYIVRQYIAR-QHCPKHFHSA-N 2 2 431.540 3.719 40 0 IHABLP COc1cccc(Nc2cc(C)[nH+]c([C@@H]3CCC[N@H+](CC(=O)Nc4nonc4C)C3)c2)c1 ZINC000257343655 568730170 /nfs/dbraw/zinc/73/01/70/568730170.db2.gz ZTWYRKIOZWUGSB-QGZVFWFLSA-N 2 2 436.516 3.652 40 0 IHABLP COc1cccc(Nc2cc(C)[nH+]c([C@@H]3CCC[N@@H+](CC(=O)Nc4nonc4C)C3)c2)c1 ZINC000257343655 568730172 /nfs/dbraw/zinc/73/01/72/568730172.db2.gz ZTWYRKIOZWUGSB-QGZVFWFLSA-N 2 2 436.516 3.652 40 0 IHABLP CC1(C)CC([N@H+](Cc2ccc(F)cc2)Cc2cnc(N3CCOCC3)nc2)CC(C)(C)[NH2+]1 ZINC000019460995 556767459 /nfs/dbraw/zinc/76/74/59/556767459.db2.gz ZMMRVBKIFKLAAR-UHFFFAOYSA-N 2 2 441.595 3.764 40 0 IHABLP CC1(C)CC([N@@H+](Cc2ccc(F)cc2)Cc2cnc(N3CCOCC3)nc2)CC(C)(C)[NH2+]1 ZINC000019460995 556767461 /nfs/dbraw/zinc/76/74/61/556767461.db2.gz ZMMRVBKIFKLAAR-UHFFFAOYSA-N 2 2 441.595 3.764 40 0 IHABLP COc1cc(C[NH2+]CC[NH2+]CCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022942543 557053781 /nfs/dbraw/zinc/05/37/81/557053781.db2.gz ISALSIIWLIOJBV-UHFFFAOYSA-N 2 2 433.763 3.906 40 0 IHABLP COc1ccc(NC(=O)C[NH+]2CCC(c3cc(Nc4ncccn4)cc(C)[nH+]3)CC2)cc1 ZINC000257262339 568694108 /nfs/dbraw/zinc/69/41/08/568694108.db2.gz LLAHQVJOMUHLBD-UHFFFAOYSA-N 2 2 432.528 3.750 40 0 IHABLP CCc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)c2ccc(C[NH+]3CCOCC3)cc2)n1 ZINC000257286145 568705024 /nfs/dbraw/zinc/70/50/24/568705024.db2.gz PKMFYQUNNJLXFX-HSZRJFAPSA-N 2 2 445.567 3.639 40 0 IHABLP C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)C1 ZINC000022530787 524234269 /nfs/dbraw/zinc/23/42/69/524234269.db2.gz KSIJGBHKHHVRBM-HXUWFJFHSA-N 2 2 435.568 3.605 40 0 IHABLP C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)C1 ZINC000022530787 524234270 /nfs/dbraw/zinc/23/42/70/524234270.db2.gz KSIJGBHKHHVRBM-HXUWFJFHSA-N 2 2 435.568 3.605 40 0 IHABLP CC1(C)CC([N@H+](Cc2ccc(CN3CCOCC3)o2)Cc2ccncc2)CC(C)(C)[NH2+]1 ZINC000019461045 556767549 /nfs/dbraw/zinc/76/75/49/556767549.db2.gz WQELSRJHSBZTOL-UHFFFAOYSA-N 2 2 426.605 3.818 40 0 IHABLP CC1(C)CC([N@@H+](Cc2ccc(CN3CCOCC3)o2)Cc2ccncc2)CC(C)(C)[NH2+]1 ZINC000019461045 556767551 /nfs/dbraw/zinc/76/75/51/556767551.db2.gz WQELSRJHSBZTOL-UHFFFAOYSA-N 2 2 426.605 3.818 40 0 IHABLP CC[NH+](CC)Cc1cc(C[N@@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)ccc1OC ZINC000072339891 556911602 /nfs/dbraw/zinc/91/16/02/556911602.db2.gz JKIJKEKNJYWFHL-UHFFFAOYSA-N 2 2 433.556 3.653 40 0 IHABLP CC[NH+](CC)Cc1cc(C[N@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)ccc1OC ZINC000072339891 556911609 /nfs/dbraw/zinc/91/16/09/556911609.db2.gz JKIJKEKNJYWFHL-UHFFFAOYSA-N 2 2 433.556 3.653 40 0 IHABLP Cc1cc(Nc2ncccc2C)cc([C@@H]2CCC[N@H+](CC(=O)NCc3ccccn3)C2)[nH+]1 ZINC000072374937 556949314 /nfs/dbraw/zinc/94/93/14/556949314.db2.gz NHRDUCYTSBBMIL-HXUWFJFHSA-N 2 2 430.556 3.728 40 0 IHABLP Cc1cc(Nc2ncccc2C)cc([C@@H]2CCC[N@@H+](CC(=O)NCc3ccccn3)C2)[nH+]1 ZINC000072374937 556949318 /nfs/dbraw/zinc/94/93/18/556949318.db2.gz NHRDUCYTSBBMIL-HXUWFJFHSA-N 2 2 430.556 3.728 40 0 IHABLP CN(C)c1cc([C@H]2CCCN(C(=O)C3(Cc4ccccc4F)CC[NH+](C)CC3)C2)cc[nH+]1 ZINC000257324329 568721957 /nfs/dbraw/zinc/72/19/57/568721957.db2.gz WOENORRYRUTLFN-QFIPXVFZSA-N 2 2 438.591 3.947 40 0 IHABLP CC[C@@H](C)Nc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328975693 568808246 /nfs/dbraw/zinc/80/82/46/568808246.db2.gz FLOZMZCZMCWUOU-OAHLLOKOSA-N 2 2 437.510 3.898 40 0 IHABLP COc1ccc(OC)c(NC(=O)C[NH+]2CCC(n3c(C)[nH+]c4cc(F)ccc43)CC2)c1 ZINC000035314252 524849707 /nfs/dbraw/zinc/84/97/07/524849707.db2.gz VUUUDDDVNVDLGK-UHFFFAOYSA-N 2 2 426.492 3.777 40 0 IHABLP COc1ccc(C[N@H+](C)CC(=O)N2CCC(c3ccc(-c4ccc(N)[nH+]c4)cn3)CC2)cc1 ZINC000019688099 556842637 /nfs/dbraw/zinc/84/26/37/556842637.db2.gz CXIUGHAKMLKPSF-UHFFFAOYSA-N 2 2 445.567 3.572 40 0 IHABLP COc1ccc(C[N@@H+](C)CC(=O)N2CCC(c3ccc(-c4ccc(N)[nH+]c4)cn3)CC2)cc1 ZINC000019688099 556842640 /nfs/dbraw/zinc/84/26/40/556842640.db2.gz CXIUGHAKMLKPSF-UHFFFAOYSA-N 2 2 445.567 3.572 40 0 IHABLP COc1cc(C[N@@H+]2CCC[C@H]2c2ccc(Nc3[nH+]cccc3C)cn2)ccc1OCC(N)=O ZINC000072353184 556926043 /nfs/dbraw/zinc/92/60/43/556926043.db2.gz BMYAMSNZYFJUQY-NRFANRHFSA-N 2 2 447.539 3.738 40 0 IHABLP COc1cc(C[N@H+]2CCC[C@H]2c2ccc(Nc3[nH+]cccc3C)cn2)ccc1OCC(N)=O ZINC000072353184 556926046 /nfs/dbraw/zinc/92/60/46/556926046.db2.gz BMYAMSNZYFJUQY-NRFANRHFSA-N 2 2 447.539 3.738 40 0 IHABLP Cc1cc(Nc2cnccn2)cc([C@H]2CCCN(C(=O)C[N@@H+](C)Cc3ccccc3F)C2)[nH+]1 ZINC000072375068 556950403 /nfs/dbraw/zinc/95/04/03/556950403.db2.gz MHVXITDWXZAODC-FQEVSTJZSA-N 2 2 448.546 3.901 40 0 IHABLP Cc1cc(Nc2cnccn2)cc([C@H]2CCCN(C(=O)C[N@H+](C)Cc3ccccc3F)C2)[nH+]1 ZINC000072375068 556950408 /nfs/dbraw/zinc/95/04/08/556950408.db2.gz MHVXITDWXZAODC-FQEVSTJZSA-N 2 2 448.546 3.901 40 0 IHABLP OC1(COc2ccc(F)cc2)CC[NH+](Cc2cccc(OCCCn3cc[nH+]c3)c2)CC1 ZINC000585270007 568616719 /nfs/dbraw/zinc/61/67/19/568616719.db2.gz AFRGGSVNKUROAC-UHFFFAOYSA-N 2 2 439.531 3.897 40 0 IHABLP O[C@]1(COc2ccccc2F)CCC[N@@H+](Cc2cccc(OCCn3cc[nH+]c3)c2)CC1 ZINC000585272827 568618155 /nfs/dbraw/zinc/61/81/55/568618155.db2.gz OWIWONQJOZOAKE-RUZDIDTESA-N 2 2 439.531 3.897 40 0 IHABLP C[N@H+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[NH+](C)[C@@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257229361 568678332 /nfs/dbraw/zinc/67/83/32/568678332.db2.gz FXUDAOOPSYXWTH-AMVJKZIMSA-N 2 2 432.612 3.598 40 0 IHABLP C[N@@H+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[NH+](C)[C@@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257229361 568678334 /nfs/dbraw/zinc/67/83/34/568678334.db2.gz FXUDAOOPSYXWTH-AMVJKZIMSA-N 2 2 432.612 3.598 40 0 IHABLP C[NH+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[N@H+](C)[C@@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257229361 568678336 /nfs/dbraw/zinc/67/83/36/568678336.db2.gz FXUDAOOPSYXWTH-AMVJKZIMSA-N 2 2 432.612 3.598 40 0 IHABLP C[NH+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[N@@H+](C)[C@@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257229361 568678338 /nfs/dbraw/zinc/67/83/38/568678338.db2.gz FXUDAOOPSYXWTH-AMVJKZIMSA-N 2 2 432.612 3.598 40 0 IHABLP O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)N1CCC[C@@H]1c1cncc(-n2cc[nH+]c2)n1 ZINC000257274261 568699414 /nfs/dbraw/zinc/69/94/14/568699414.db2.gz NKFWZTWQWOKLHI-HSZRJFAPSA-N 2 2 446.555 3.504 40 0 IHABLP C[N@H+](CC(=O)N1[C@@H]2CCC[C@@H]3[NH+](C)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1)Cc1cccnc1 ZINC000257344057 568730295 /nfs/dbraw/zinc/73/02/95/568730295.db2.gz ZVPLCKVYENNWRH-WOKGGPCBSA-N 2 2 432.612 3.598 40 0 IHABLP C[N@@H+](CC(=O)N1[C@@H]2CCC[C@@H]3[NH+](C)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1)Cc1cccnc1 ZINC000257344057 568730298 /nfs/dbraw/zinc/73/02/98/568730298.db2.gz ZVPLCKVYENNWRH-WOKGGPCBSA-N 2 2 432.612 3.598 40 0 IHABLP C[NH+](CC(=O)N1[C@@H]2CCC[C@@H]3[N@H+](C)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1)Cc1cccnc1 ZINC000257344057 568730302 /nfs/dbraw/zinc/73/03/02/568730302.db2.gz ZVPLCKVYENNWRH-WOKGGPCBSA-N 2 2 432.612 3.598 40 0 IHABLP C[NH+](CC(=O)N1[C@@H]2CCC[C@@H]3[N@@H+](C)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1)Cc1cccnc1 ZINC000257344057 568730303 /nfs/dbraw/zinc/73/03/03/568730303.db2.gz ZVPLCKVYENNWRH-WOKGGPCBSA-N 2 2 432.612 3.598 40 0 IHABLP Cc1[nH+]c2c(n1C(C)C)CN(C(=O)c1cnccn1)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306129961 568765902 /nfs/dbraw/zinc/76/59/02/568765902.db2.gz ISQBNNZSUTUXAE-UHFFFAOYSA-N 2 2 444.583 3.752 40 0 IHABLP C[NH+]1CCN(c2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccc(Cl)cc4)n3)cn2)CC1 ZINC000049155104 291368326 /nfs/dbraw/zinc/36/83/26/291368326.db2.gz YFTWLVJHOGOJBH-FQEVSTJZSA-N 2 2 438.963 3.874 40 0 biogenic,in-vitro IHABLP C[NH+]1CCN(c2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccc(Cl)cc4)n3)cn2)CC1 ZINC000049155104 291368327 /nfs/dbraw/zinc/36/83/27/291368327.db2.gz YFTWLVJHOGOJBH-FQEVSTJZSA-N 2 2 438.963 3.874 40 0 biogenic,in-vitro IHABLP Cc1cc(Nc2ncccn2)cc(C2CCN(C(=O)C[N@@H+](C)Cc3ccccc3F)CC2)[nH+]1 ZINC000257207612 568668543 /nfs/dbraw/zinc/66/85/43/568668543.db2.gz BIMFXYSBTPDIEB-UHFFFAOYSA-N 2 2 448.546 3.901 40 0 IHABLP Cc1cc(Nc2ncccn2)cc(C2CCN(C(=O)C[N@H+](C)Cc3ccccc3F)CC2)[nH+]1 ZINC000257207612 568668546 /nfs/dbraw/zinc/66/85/46/568668546.db2.gz BIMFXYSBTPDIEB-UHFFFAOYSA-N 2 2 448.546 3.901 40 0 IHABLP CC[NH+]1CCC(CC(=O)N2CCO[C@H](c3cc(Nc4cccc(C)[nH+]4)cc(C)[nH+]3)C2)CC1 ZINC000257233185 568680809 /nfs/dbraw/zinc/68/08/09/568680809.db2.gz GOESMZPBBOPXGB-QHCPKHFHSA-N 3 2 437.588 3.859 40 0 IHABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038830764 556621641 /nfs/dbraw/zinc/62/16/41/556621641.db2.gz KNSLKCBBEQHCJD-QHCPKHFHSA-N 2 2 442.003 3.701 40 0 IHABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038830764 556621646 /nfs/dbraw/zinc/62/16/46/556621646.db2.gz KNSLKCBBEQHCJD-QHCPKHFHSA-N 2 2 442.003 3.701 40 0 IHABLP COCCc1ncc(C[N@H+](Cc2ccccc2OC)C2CC(C)(C)[NH2+]C(C)(C)C2)cn1 ZINC000019461019 556767555 /nfs/dbraw/zinc/76/75/55/556767555.db2.gz AKGSJJJSYXTOMF-UHFFFAOYSA-N 2 2 426.605 3.986 40 0 IHABLP COCCc1ncc(C[N@@H+](Cc2ccccc2OC)C2CC(C)(C)[NH2+]C(C)(C)C2)cn1 ZINC000019461019 556767557 /nfs/dbraw/zinc/76/75/57/556767557.db2.gz AKGSJJJSYXTOMF-UHFFFAOYSA-N 2 2 426.605 3.986 40 0 IHABLP CCN(CC[NH+](C)C)c1nc(-c2cccnc2)nc2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000019526590 556784899 /nfs/dbraw/zinc/78/48/99/556784899.db2.gz QJXFVSMBVVSAGH-UHFFFAOYSA-N 2 2 434.563 3.624 40 0 IHABLP CCN(CC[NH+](C)C)c1nc(-c2cccnc2)nc2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000019526590 556784902 /nfs/dbraw/zinc/78/49/02/556784902.db2.gz QJXFVSMBVVSAGH-UHFFFAOYSA-N 2 2 434.563 3.624 40 0 IHABLP COc1ccc(NC(=O)C[NH+]2CCC(n3c(C)[nH+]c4cc(F)ccc43)CC2)c(OC)c1 ZINC000001380390 556796641 /nfs/dbraw/zinc/79/66/41/556796641.db2.gz XASOAHOJKBTNMY-UHFFFAOYSA-N 2 2 426.492 3.777 40 0 IHABLP C[NH+](C)C1(CNC(=O)C[N@@H+]2CCc3nc(-c4ccccc4F)sc3C2)CCCCC1 ZINC000072392045 556963249 /nfs/dbraw/zinc/96/32/49/556963249.db2.gz VXXPTULQNSEOGN-UHFFFAOYSA-N 2 2 430.593 3.688 40 0 IHABLP C[NH+](C)C1(CNC(=O)C[N@H+]2CCc3nc(-c4ccccc4F)sc3C2)CCCCC1 ZINC000072392045 556963251 /nfs/dbraw/zinc/96/32/51/556963251.db2.gz VXXPTULQNSEOGN-UHFFFAOYSA-N 2 2 430.593 3.688 40 0 IHABLP C[NH+](C)CCCNc1nc(NCc2ccccc2Br)cc(-c2ccccc2)[nH+]1 ZINC000329068582 568810996 /nfs/dbraw/zinc/81/09/96/568810996.db2.gz YQRRTGWDDFWIOH-UHFFFAOYSA-N 2 2 440.389 3.726 40 0 IHABLP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000038831303 556621814 /nfs/dbraw/zinc/62/18/14/556621814.db2.gz YFRXRABMFODVPD-UHFFFAOYSA-N 2 2 442.003 3.701 40 0 IHABLP O=C(C[NH+]1CCC(O)(C[N@@H+]2CCCC[C@@H]2c2cccnc2)CC1)c1ccc2c(c1)CCC2 ZINC000019338378 556739043 /nfs/dbraw/zinc/73/90/43/556739043.db2.gz BASPTFNXDNLBNY-RUZDIDTESA-N 2 2 433.596 3.807 40 0 IHABLP O=C(C[NH+]1CCC(O)(C[N@H+]2CCCC[C@@H]2c2cccnc2)CC1)c1ccc2c(c1)CCC2 ZINC000019338378 556739047 /nfs/dbraw/zinc/73/90/47/556739047.db2.gz BASPTFNXDNLBNY-RUZDIDTESA-N 2 2 433.596 3.807 40 0 IHABLP CNc1cc([C@H]2CCC[NH2+]C2)nc(C[N@H+](C)Cc2ccc(OC3CCCC3)c(OC)c2)n1 ZINC000019710018 556871802 /nfs/dbraw/zinc/87/18/02/556871802.db2.gz VZGWVNNBEIFBEY-IBGZPJMESA-N 2 2 439.604 3.947 40 0 IHABLP CNc1cc([C@H]2CCC[NH2+]C2)nc(C[N@@H+](C)Cc2ccc(OC3CCCC3)c(OC)c2)n1 ZINC000019710018 556871804 /nfs/dbraw/zinc/87/18/04/556871804.db2.gz VZGWVNNBEIFBEY-IBGZPJMESA-N 2 2 439.604 3.947 40 0 IHABLP CCOC(=O)[C@@]12C[N@H+](Cc3cccc(C)n3)C[C@@H]1C[NH+](Cc1ccc(OC)cc1)CCC2 ZINC000096056082 557166838 /nfs/dbraw/zinc/16/68/38/557166838.db2.gz CQOODDGDYVPVCN-NVQXNPDNSA-N 2 2 437.584 3.676 40 0 IHABLP CCOC(=O)[C@@]12C[N@@H+](Cc3cccc(C)n3)C[C@@H]1C[NH+](Cc1ccc(OC)cc1)CCC2 ZINC000096056082 557166840 /nfs/dbraw/zinc/16/68/40/557166840.db2.gz CQOODDGDYVPVCN-NVQXNPDNSA-N 2 2 437.584 3.676 40 0 IHABLP CCOC(=O)[C@@]12C[NH+](Cc3cccc(C)n3)C[C@@H]1C[N@H+](Cc1ccc(OC)cc1)CCC2 ZINC000096056082 557166843 /nfs/dbraw/zinc/16/68/43/557166843.db2.gz CQOODDGDYVPVCN-NVQXNPDNSA-N 2 2 437.584 3.676 40 0 IHABLP CCOC(=O)[C@@]12C[NH+](Cc3cccc(C)n3)C[C@@H]1C[N@@H+](Cc1ccc(OC)cc1)CCC2 ZINC000096056082 557166847 /nfs/dbraw/zinc/16/68/47/557166847.db2.gz CQOODDGDYVPVCN-NVQXNPDNSA-N 2 2 437.584 3.676 40 0 IHABLP OC1(COc2ccccc2F)CC[NH+](Cc2cccc(OCCn3cc[nH+]c3)c2)CC1 ZINC000585272044 557216801 /nfs/dbraw/zinc/21/68/01/557216801.db2.gz KYLDVVYKHSGBDM-UHFFFAOYSA-N 2 2 425.504 3.507 40 0 IHABLP CCc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)c2ccc(OCC[NH+](C)C)cc2)n1 ZINC000257199583 568664820 /nfs/dbraw/zinc/66/48/20/568664820.db2.gz AAAHWCWPZPSPIW-JOCHJYFZSA-N 2 2 433.556 3.747 40 0 IHABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000038831309 556621819 /nfs/dbraw/zinc/62/18/19/556621819.db2.gz KYBSLPVWQKVAMW-UHFFFAOYSA-N 2 2 442.003 3.701 40 0 IHABLP CC[NH+](CC)CCNc1nc(-c2ccccn2)nc2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000072340125 556911916 /nfs/dbraw/zinc/91/19/16/556911916.db2.gz JJKLWTPTARVAKA-UHFFFAOYSA-N 2 2 434.563 3.990 40 0 IHABLP CC[NH+](CC)CCNc1nc(-c2ccccn2)nc2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000072340125 556911918 /nfs/dbraw/zinc/91/19/18/556911918.db2.gz JJKLWTPTARVAKA-UHFFFAOYSA-N 2 2 434.563 3.990 40 0 IHABLP O=C(COc1ccc(C[NH+]2CCCC2)cc1)N1CCC[C@H]1c1cccc(-n2cc[nH+]c2)n1 ZINC000257213313 568671439 /nfs/dbraw/zinc/67/14/39/568671439.db2.gz CHAPMGALXKBUIE-QHCPKHFHSA-N 2 2 431.540 3.606 40 0 IHABLP C[NH+](C)CCCNc1nc(Nc2ccccc2OC(F)(F)F)cc(-c2ccccc2)[nH+]1 ZINC000328991866 568808659 /nfs/dbraw/zinc/80/86/59/568808659.db2.gz ISOIGDJHDBGQRY-UHFFFAOYSA-N 2 2 431.462 3.993 40 0 IHABLP CC1(C)[C@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)C[C@@H]1[NH2+]C1CCOCC1 ZINC000067890181 291365943 /nfs/dbraw/zinc/36/59/43/291365943.db2.gz FIGPATBLNCSUHJ-NLFFAJNJSA-N 2 2 438.616 3.723 40 0 biogenic,in-vitro IHABLP C[NH+]1CCN(c2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4c[nH]c5ccccc45)n3)cn2)CC1 ZINC000049155124 291368307 /nfs/dbraw/zinc/36/83/07/291368307.db2.gz ODOFHPSSCSXOKD-QFIPXVFZSA-N 2 2 443.555 3.702 40 0 biogenic,in-vitro IHABLP C[NH+]1CCN(c2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4c[nH]c5ccccc45)n3)cn2)CC1 ZINC000049155124 291368309 /nfs/dbraw/zinc/36/83/09/291368309.db2.gz ODOFHPSSCSXOKD-QFIPXVFZSA-N 2 2 443.555 3.702 40 0 biogenic,in-vitro IHABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038830767 556621754 /nfs/dbraw/zinc/62/17/54/556621754.db2.gz KNSLKCBBEQHCJD-HSZRJFAPSA-N 2 2 442.003 3.701 40 0 IHABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038830767 556621757 /nfs/dbraw/zinc/62/17/57/556621757.db2.gz KNSLKCBBEQHCJD-HSZRJFAPSA-N 2 2 442.003 3.701 40 0 IHABLP O=C(C[NH+]1CCC(O)(C[N@@H+]2CCCC[C@H]2c2cccnc2)CC1)c1ccc2c(c1)CCC2 ZINC000019338381 556739270 /nfs/dbraw/zinc/73/92/70/556739270.db2.gz BASPTFNXDNLBNY-VWLOTQADSA-N 2 2 433.596 3.807 40 0 IHABLP O=C(C[NH+]1CCC(O)(C[N@H+]2CCCC[C@H]2c2cccnc2)CC1)c1ccc2c(c1)CCC2 ZINC000019338381 556739272 /nfs/dbraw/zinc/73/92/72/556739272.db2.gz BASPTFNXDNLBNY-VWLOTQADSA-N 2 2 433.596 3.807 40 0 IHABLP Cc1cccc(Nc2cc(C)[nH+]c(C3CC[NH+](CC(=O)NCc4ccccn4)CC3)c2)n1 ZINC000257299765 568711076 /nfs/dbraw/zinc/71/10/76/568711076.db2.gz RRNHWNXRPUGMHH-UHFFFAOYSA-N 2 2 430.556 3.728 40 0 IHABLP Cc1cccc(Nc2cc(C)[nH+]c(C3CC[NH+](CC(=O)NCc4ccccn4)CC3)c2)[nH+]1 ZINC000257299765 568711080 /nfs/dbraw/zinc/71/10/80/568711080.db2.gz RRNHWNXRPUGMHH-UHFFFAOYSA-N 3 2 430.556 3.728 40 0 IHABLP COc1cccc(Nc2cc(C)[nH+]c([C@H]3CCC[N@H+](CC(=O)Nc4nonc4C)C3)c2)c1 ZINC000257343654 568730159 /nfs/dbraw/zinc/73/01/59/568730159.db2.gz ZTWYRKIOZWUGSB-KRWDZBQOSA-N 2 2 436.516 3.652 40 0 IHABLP COc1cccc(Nc2cc(C)[nH+]c([C@H]3CCC[N@@H+](CC(=O)Nc4nonc4C)C3)c2)c1 ZINC000257343654 568730160 /nfs/dbraw/zinc/73/01/60/568730160.db2.gz ZTWYRKIOZWUGSB-KRWDZBQOSA-N 2 2 436.516 3.652 40 0 IHABLP CC[C@H](C)Nc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328975686 568808201 /nfs/dbraw/zinc/80/82/01/568808201.db2.gz FLOZMZCZMCWUOU-HNNXBMFYSA-N 2 2 437.510 3.898 40 0 IHABLP C[C@H](C(=O)c1ccc(F)cc1)[NH+]1CCC(O)(C[N@@H+]2CCCC[C@H]2c2cccnc2)CC1 ZINC000253371731 569208476 /nfs/dbraw/zinc/20/84/76/569208476.db2.gz CDHKEHPWTKXFLB-XXBNENTESA-N 2 2 425.548 3.846 40 0 IHABLP C[C@H](C(=O)c1ccc(F)cc1)[NH+]1CCC(O)(C[N@H+]2CCCC[C@H]2c2cccnc2)CC1 ZINC000253371731 569208477 /nfs/dbraw/zinc/20/84/77/569208477.db2.gz CDHKEHPWTKXFLB-XXBNENTESA-N 2 2 425.548 3.846 40 0 IHABLP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000038831263 556621575 /nfs/dbraw/zinc/62/15/75/556621575.db2.gz GETAKMVFTVJANV-UHFFFAOYSA-N 2 2 442.003 3.701 40 0 IHABLP COCCc1ncc(C[N@H+](Cc2ccc(OC)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cn1 ZINC000019461003 556767481 /nfs/dbraw/zinc/76/74/81/556767481.db2.gz CWBFUDARYCEMTD-UHFFFAOYSA-N 2 2 426.605 3.986 40 0 IHABLP COCCc1ncc(C[N@@H+](Cc2ccc(OC)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cn1 ZINC000019461003 556767484 /nfs/dbraw/zinc/76/74/84/556767484.db2.gz CWBFUDARYCEMTD-UHFFFAOYSA-N 2 2 426.605 3.986 40 0 IHABLP C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000223235782 557449457 /nfs/dbraw/zinc/44/94/57/557449457.db2.gz PAKKEZXUFGMHDG-BJKOFHAPSA-N 2 2 448.640 3.863 40 0 IHABLP Cc1cc(Nc2ccccn2)cc([C@@H]2CN(C(=O)C[N@@H+](C)Cc3ccccc3F)CCO2)[nH+]1 ZINC000257240440 568684134 /nfs/dbraw/zinc/68/41/34/568684134.db2.gz HTMZSMWPQSNFJR-QHCPKHFHSA-N 2 2 449.530 3.700 40 0 IHABLP Cc1cc(Nc2ccccn2)cc([C@@H]2CN(C(=O)C[N@H+](C)Cc3ccccc3F)CCO2)[nH+]1 ZINC000257240440 568684136 /nfs/dbraw/zinc/68/41/36/568684136.db2.gz HTMZSMWPQSNFJR-QHCPKHFHSA-N 2 2 449.530 3.700 40 0 IHABLP Cc1cccc(Nc2cc(C)[nH+]c(C3CCN(C(=O)[C@H](C)C[NH+]4CCOCC4)CC3)c2)[nH+]1 ZINC000257292123 568707523 /nfs/dbraw/zinc/70/75/23/568707523.db2.gz QKCRUUDQUWXDCI-GOSISDBHSA-N 3 2 437.588 3.511 40 0 IHABLP C[NH+](C)CCCNc1nc(Nc2ccc(Br)c(F)c2)cc(-c2ccccc2)[nH+]1 ZINC000329022683 568809728 /nfs/dbraw/zinc/80/97/28/568809728.db2.gz OPNYLJUQRBSDOV-UHFFFAOYSA-N 2 2 444.352 3.996 40 0 IHABLP O[C@@]1(COc2ccccc2F)CCC[N@@H+](Cc2cccc(OCCn3cc[nH+]c3)c2)CC1 ZINC000585272830 568617879 /nfs/dbraw/zinc/61/78/79/568617879.db2.gz OWIWONQJOZOAKE-VWLOTQADSA-N 2 2 439.531 3.897 40 0 IHABLP C[N@H+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[NH2+][C@@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257263244 568694751 /nfs/dbraw/zinc/69/47/51/568694751.db2.gz LOZYXKSWDMUTMJ-AMVJKZIMSA-N 2 2 432.612 3.646 40 0 IHABLP C[N@@H+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[NH2+][C@@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257263244 568694752 /nfs/dbraw/zinc/69/47/52/568694752.db2.gz LOZYXKSWDMUTMJ-AMVJKZIMSA-N 2 2 432.612 3.646 40 0 IHABLP C[C@@H](C(=O)c1ccc(F)cc1)[NH+]1CCC(O)(C[N@@H+]2CCCC[C@@H]2c2cccnc2)CC1 ZINC000019080828 556695843 /nfs/dbraw/zinc/69/58/43/556695843.db2.gz CDHKEHPWTKXFLB-WMZHIEFXSA-N 2 2 425.548 3.846 40 0 IHABLP C[C@@H](C(=O)c1ccc(F)cc1)[NH+]1CCC(O)(C[N@H+]2CCCC[C@@H]2c2cccnc2)CC1 ZINC000019080828 556695847 /nfs/dbraw/zinc/69/58/47/556695847.db2.gz CDHKEHPWTKXFLB-WMZHIEFXSA-N 2 2 425.548 3.846 40 0 IHABLP O=C(c1ccccc1C[NH+]1CCOCC1)N1CCCC[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC000257262700 556712703 /nfs/dbraw/zinc/71/27/03/556712703.db2.gz LMMDZQNUNWQPRB-AZGAKELHSA-N 2 2 433.596 3.646 40 0 IHABLP O=C(c1ccccc1C[NH+]1CCOCC1)N1CCCC[C@H]2C[N@@H+](Cc3ccccc3)C[C@H]21 ZINC000257262700 556712704 /nfs/dbraw/zinc/71/27/04/556712704.db2.gz LMMDZQNUNWQPRB-AZGAKELHSA-N 2 2 433.596 3.646 40 0 IHABLP O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)N1CCC[C@H]1c1cncc(-n2cc[nH+]c2)n1 ZINC000257274262 568699481 /nfs/dbraw/zinc/69/94/81/568699481.db2.gz NKFWZTWQWOKLHI-QHCPKHFHSA-N 2 2 446.555 3.504 40 0 IHABLP CCN(CC[NH+](C)C)c1nc(-c2ccncc2)nc2c1C[N@H+](Cc1ccccc1F)CC2 ZINC000019526593 556784786 /nfs/dbraw/zinc/78/47/86/556784786.db2.gz KLXLVSSGTVOFDR-UHFFFAOYSA-N 2 2 434.563 3.624 40 0 IHABLP CCN(CC[NH+](C)C)c1nc(-c2ccncc2)nc2c1C[N@@H+](Cc1ccccc1F)CC2 ZINC000019526593 556784789 /nfs/dbraw/zinc/78/47/89/556784789.db2.gz KLXLVSSGTVOFDR-UHFFFAOYSA-N 2 2 434.563 3.624 40 0 IHABLP CNc1cc([C@@H]2CCC[NH2+]C2)nc(C[N@H+](C)Cc2ccc(OC3CCCC3)c(OC)c2)n1 ZINC000019710017 556871940 /nfs/dbraw/zinc/87/19/40/556871940.db2.gz VZGWVNNBEIFBEY-LJQANCHMSA-N 2 2 439.604 3.947 40 0 IHABLP CNc1cc([C@@H]2CCC[NH2+]C2)nc(C[N@@H+](C)Cc2ccc(OC3CCCC3)c(OC)c2)n1 ZINC000019710017 556871944 /nfs/dbraw/zinc/87/19/44/556871944.db2.gz VZGWVNNBEIFBEY-LJQANCHMSA-N 2 2 439.604 3.947 40 0 IHABLP Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1c1cc(Nc2[nH+]cccc2C)cc(C)[nH+]1 ZINC000072372687 556943867 /nfs/dbraw/zinc/94/38/67/556943867.db2.gz YVKQBGDWPJTMLO-LJQANCHMSA-N 2 2 427.530 3.968 40 0 IHABLP Cc1n[nH]c(C)c1CCC(=O)N1CCO[C@@H](c2cc(Nc3cccc(C)[nH+]3)cc(C)[nH+]2)C1 ZINC000257235516 568681903 /nfs/dbraw/zinc/68/19/03/568681903.db2.gz GYEHLPNXAZOOPY-JOCHJYFZSA-N 2 2 434.544 3.710 40 0 IHABLP CCc1[nH]c(C[N@H+]2CCN(CC)C(=O)[C@@H](Cc3ccccc3-c3cccnc3)C2)c(C)[nH+]1 ZINC000257285411 568704518 /nfs/dbraw/zinc/70/45/18/568704518.db2.gz PGZBTSIOFBCNEK-QFIPXVFZSA-N 2 2 431.584 3.866 40 0 IHABLP CCc1[nH]c(C[N@@H+]2CCN(CC)C(=O)[C@@H](Cc3ccccc3-c3cccnc3)C2)c(C)[nH+]1 ZINC000257285411 568704520 /nfs/dbraw/zinc/70/45/20/568704520.db2.gz PGZBTSIOFBCNEK-QFIPXVFZSA-N 2 2 431.584 3.866 40 0 IHABLP Cc1[nH]c2ccc(NC(=O)C[N@@H+]3[C@H](Cc4ccccc4)C[C@H]4NC(=O)CCCC[C@@H]43)cc2[nH+]1 ZINC000257303091 568712690 /nfs/dbraw/zinc/71/26/90/568712690.db2.gz SFSMGLGJEZFKOI-HUVFLSCGSA-N 2 2 445.567 3.554 40 0 IHABLP Cc1[nH]c2ccc(NC(=O)C[N@H+]3[C@H](Cc4ccccc4)C[C@H]4NC(=O)CCCC[C@@H]43)cc2[nH+]1 ZINC000257303091 568712694 /nfs/dbraw/zinc/71/26/94/568712694.db2.gz SFSMGLGJEZFKOI-HUVFLSCGSA-N 2 2 445.567 3.554 40 0 IHABLP O=C(c1ccc(OCC[NH+]2CCCC2)cc1)N1CCC[C@@H]1c1cccc(-n2cc[nH+]c2)n1 ZINC000257342783 568729962 /nfs/dbraw/zinc/72/99/62/568729962.db2.gz ZQDQGYIVRQYIAR-HSZRJFAPSA-N 2 2 431.540 3.719 40 0 IHABLP Cc1cc(C(=O)C[NH+]2CCC(O)(C[N@@H+]3CCCC[C@@H]3c3cccnc3)CC2)c(C)s1 ZINC000019567829 556807772 /nfs/dbraw/zinc/80/77/72/556807772.db2.gz BAGVEDPACJJYEH-JOCHJYFZSA-N 2 2 427.614 3.997 40 0 IHABLP Cc1cc(C(=O)C[NH+]2CCC(O)(C[N@H+]3CCCC[C@@H]3c3cccnc3)CC2)c(C)s1 ZINC000019567829 556807776 /nfs/dbraw/zinc/80/77/76/556807776.db2.gz BAGVEDPACJJYEH-JOCHJYFZSA-N 2 2 427.614 3.997 40 0 IHABLP Cc1onc(C(=O)N2CCC[C@@H](c3ccc(Nc4[nH+]cccc4C)cn3)C2)c1C[NH+](C)C ZINC000072353480 556926781 /nfs/dbraw/zinc/92/67/81/556926781.db2.gz RQSMQQGKAVWYRH-GOSISDBHSA-N 2 2 434.544 3.906 40 0 IHABLP Cc1cccc(Nc2cc(C)[nH+]c([C@@H]3CN(C(=O)c4ccc5c(c4)OCCO5)CCO3)c2)[nH+]1 ZINC000257235351 568681640 /nfs/dbraw/zinc/68/16/40/568681640.db2.gz GXLATHHCQSVRMC-QHCPKHFHSA-N 2 2 446.507 3.822 40 0 IHABLP Cc1cccc(Nc2cc(C)[nH+]c([C@H]3CN(C(=O)c4ccc5c(c4)OCCO5)CCO3)c2)[nH+]1 ZINC000257235350 568681656 /nfs/dbraw/zinc/68/16/56/568681656.db2.gz GXLATHHCQSVRMC-HSZRJFAPSA-N 2 2 446.507 3.822 40 0 IHABLP C[NH+](C)CCCNc1nc(Nc2ccc(F)cc2Br)cc(-c2ccccc2)[nH+]1 ZINC000329025777 568809700 /nfs/dbraw/zinc/80/97/00/568809700.db2.gz PIUTYPQUOAOWPT-UHFFFAOYSA-N 2 2 444.352 3.996 40 0 IHABLP COc1ccc(NC(=O)C[N@@H+]2CCC[C@H](c3cc(Nc4cnccn4)cc(C)[nH+]3)C2)cc1 ZINC000072374850 556949050 /nfs/dbraw/zinc/94/90/50/556949050.db2.gz NFZCHCCVHIEAMD-SFHVURJKSA-N 2 2 432.528 3.750 40 0 IHABLP COc1ccc(NC(=O)C[N@H+]2CCC[C@H](c3cc(Nc4cnccn4)cc(C)[nH+]3)C2)cc1 ZINC000072374850 556949055 /nfs/dbraw/zinc/94/90/55/556949055.db2.gz NFZCHCCVHIEAMD-SFHVURJKSA-N 2 2 432.528 3.750 40 0 IHABLP OC1(COc2ccc(F)cc2)CC[NH+](Cc2cccc(OCCn3cc[nH+]c3)c2)CC1 ZINC000585271792 557216227 /nfs/dbraw/zinc/21/62/27/557216227.db2.gz JSZHHWDFXCOJMB-UHFFFAOYSA-N 2 2 425.504 3.507 40 0 IHABLP Cc1n[nH]c(C)c1CCC(=O)N1CCO[C@H](c2cc(Nc3cccc(C)[nH+]3)cc(C)[nH+]2)C1 ZINC000257235517 568681967 /nfs/dbraw/zinc/68/19/67/568681967.db2.gz GYEHLPNXAZOOPY-QFIPXVFZSA-N 2 2 434.544 3.710 40 0 IHABLP C[C@H]1CCC[N@H+](Cc2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)C1 ZINC000022530792 524091554 /nfs/dbraw/zinc/09/15/54/524091554.db2.gz KSIJGBHKHHVRBM-FQEVSTJZSA-N 2 2 435.568 3.605 40 0 IHABLP C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)C1 ZINC000022530792 524091556 /nfs/dbraw/zinc/09/15/56/524091556.db2.gz KSIJGBHKHHVRBM-FQEVSTJZSA-N 2 2 435.568 3.605 40 0 IHABLP C[NH+]1CCN(c2nccc(C[N@H+](Cc3cccs3)C3CC(C)(C)[NH2+]C(C)(C)C3)n2)CC1 ZINC000019461037 556767540 /nfs/dbraw/zinc/76/75/40/556767540.db2.gz BLZSZBKRYYRQDX-UHFFFAOYSA-N 3 2 442.677 3.601 40 0 IHABLP C[NH+]1CCN(c2nccc(C[N@@H+](Cc3cccs3)C3CC(C)(C)[NH2+]C(C)(C)C3)n2)CC1 ZINC000019461037 556767544 /nfs/dbraw/zinc/76/75/44/556767544.db2.gz BLZSZBKRYYRQDX-UHFFFAOYSA-N 3 2 442.677 3.601 40 0 IHABLP CC1(C)CC([N@H+](Cc2cccs2)Cc2cnc(N3CCOCC3)nc2)CC(C)(C)[NH2+]1 ZINC000019461035 556767575 /nfs/dbraw/zinc/76/75/75/556767575.db2.gz KFEQQZUIOQNKQE-UHFFFAOYSA-N 2 2 429.634 3.686 40 0 IHABLP CC1(C)CC([N@@H+](Cc2cccs2)Cc2cnc(N3CCOCC3)nc2)CC(C)(C)[NH2+]1 ZINC000019461035 556767576 /nfs/dbraw/zinc/76/75/76/556767576.db2.gz KFEQQZUIOQNKQE-UHFFFAOYSA-N 2 2 429.634 3.686 40 0 IHABLP CC[NH+](CC)CCNc1nc(-c2cccnc2)nc2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000019526411 556784594 /nfs/dbraw/zinc/78/45/94/556784594.db2.gz DUZNDKZZHWIMHK-UHFFFAOYSA-N 2 2 434.563 3.990 40 0 IHABLP CC[NH+](CC)CCNc1nc(-c2cccnc2)nc2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000019526411 556784597 /nfs/dbraw/zinc/78/45/97/556784597.db2.gz DUZNDKZZHWIMHK-UHFFFAOYSA-N 2 2 434.563 3.990 40 0 IHABLP Cc1[nH+]c2ccccc2n1Cc1cc(NCC2(c3ccccc3)CCOCC2)nc(N)[nH+]1 ZINC000072373329 556946365 /nfs/dbraw/zinc/94/63/65/556946365.db2.gz SUHMGJZANGUAFJ-UHFFFAOYSA-N 2 2 428.540 3.926 40 0 IHABLP Cc1ccc2[nH+]cc(C[NH+]3CCC4(CC(NC(=O)c5nnsc5C(C)C)C4)CC3)n2c1 ZINC000585103881 557036321 /nfs/dbraw/zinc/03/63/21/557036321.db2.gz SVSHFAYJDBANCT-UHFFFAOYSA-N 2 2 438.601 3.792 40 0 IHABLP CCc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)c2ccccc2OCC[NH+](C)C)n1 ZINC000257223055 568675801 /nfs/dbraw/zinc/67/58/01/568675801.db2.gz DVSAXEPAUWRGST-OAQYLSRUSA-N 2 2 433.556 3.747 40 0 IHABLP C[N@H+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[NH+](C)[C@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257229362 568678452 /nfs/dbraw/zinc/67/84/52/568678452.db2.gz FXUDAOOPSYXWTH-GAYSTUHSSA-N 2 2 432.612 3.598 40 0 IHABLP C[N@@H+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[NH+](C)[C@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257229362 568678453 /nfs/dbraw/zinc/67/84/53/568678453.db2.gz FXUDAOOPSYXWTH-GAYSTUHSSA-N 2 2 432.612 3.598 40 0 IHABLP C[NH+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[N@H+](C)[C@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257229362 568678457 /nfs/dbraw/zinc/67/84/57/568678457.db2.gz FXUDAOOPSYXWTH-GAYSTUHSSA-N 2 2 432.612 3.598 40 0 IHABLP C[NH+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[N@@H+](C)[C@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257229362 568678461 /nfs/dbraw/zinc/67/84/61/568678461.db2.gz FXUDAOOPSYXWTH-GAYSTUHSSA-N 2 2 432.612 3.598 40 0 IHABLP Cc1[nH+]c2c(n1C(C)C)CN(C(=O)c1ccn(C)n1)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306135592 568769037 /nfs/dbraw/zinc/76/90/37/568769037.db2.gz OVKPLVMPEJXTRT-UHFFFAOYSA-N 2 2 446.599 3.696 40 0 IHABLP C[NH+](C)CCCNc1nc(Nc2ccccc2Br)cc(-c2ccccc2)[nH+]1 ZINC000329013035 568809319 /nfs/dbraw/zinc/80/93/19/568809319.db2.gz MMNUGLOYRWLQTH-UHFFFAOYSA-N 2 2 426.362 3.857 40 0 IHABLP COc1ccc2c(C[N@@H+]3CCO[C@@H](c4ccc(-c5ccc(N)[nH+]c5)cn4)C3)cn(C)c2c1 ZINC000019693648 569229122 /nfs/dbraw/zinc/22/91/22/569229122.db2.gz CNVUALKBEWNULE-XMMPIXPASA-N 2 2 429.524 3.800 40 0 IHABLP COc1ccc2c(C[N@H+]3CCO[C@@H](c4ccc(-c5ccc(N)[nH+]c5)cn4)C3)cn(C)c2c1 ZINC000019693648 569229123 /nfs/dbraw/zinc/22/91/23/569229123.db2.gz CNVUALKBEWNULE-XMMPIXPASA-N 2 2 429.524 3.800 40 0 IHABLP CCOC(=O)[C@@]12C[N@H+](Cc3cccc(C)n3)C[C@@H]1C[NH+](Cc1ccc(F)cc1)CCC2 ZINC000096056081 557166968 /nfs/dbraw/zinc/16/69/68/557166968.db2.gz VPDBVYNEWSZUHS-OFVILXPXSA-N 2 2 425.548 3.806 40 0 IHABLP CCOC(=O)[C@@]12C[N@@H+](Cc3cccc(C)n3)C[C@@H]1C[NH+](Cc1ccc(F)cc1)CCC2 ZINC000096056081 557166970 /nfs/dbraw/zinc/16/69/70/557166970.db2.gz VPDBVYNEWSZUHS-OFVILXPXSA-N 2 2 425.548 3.806 40 0 IHABLP CCOC(=O)[C@@]12C[NH+](Cc3cccc(C)n3)C[C@@H]1C[N@H+](Cc1ccc(F)cc1)CCC2 ZINC000096056081 557166973 /nfs/dbraw/zinc/16/69/73/557166973.db2.gz VPDBVYNEWSZUHS-OFVILXPXSA-N 2 2 425.548 3.806 40 0 IHABLP CCOC(=O)[C@@]12C[NH+](Cc3cccc(C)n3)C[C@@H]1C[N@@H+](Cc1ccc(F)cc1)CCC2 ZINC000096056081 557166977 /nfs/dbraw/zinc/16/69/77/557166977.db2.gz VPDBVYNEWSZUHS-OFVILXPXSA-N 2 2 425.548 3.806 40 0 IHABLP C[NH+](C)CCCNc1nc(Nc2cccc(OC(F)(F)F)c2)cc(-c2ccccc2)[nH+]1 ZINC000329049072 568810398 /nfs/dbraw/zinc/81/03/98/568810398.db2.gz UNQRFFSBHUCPGS-UHFFFAOYSA-N 2 2 431.462 3.993 40 0 IHABLP COC[C@H]1CCC[N@@H+]1Cc1nc(C2(O)CC[NH+](C3CCC(F)(F)CC3)CC2)cs1 ZINC000225423525 291368788 /nfs/dbraw/zinc/36/87/88/291368788.db2.gz VXOPUNQWUYUTEL-QGZVFWFLSA-N 2 2 429.577 3.615 40 0 biogenic,in-vitro IHABLP COC[C@H]1CCC[N@H+]1Cc1nc(C2(O)CC[NH+](C3CCC(F)(F)CC3)CC2)cs1 ZINC000225423525 291368789 /nfs/dbraw/zinc/36/87/89/291368789.db2.gz VXOPUNQWUYUTEL-QGZVFWFLSA-N 2 2 429.577 3.615 40 0 biogenic,in-vitro IHABLP Cc1c(C[NH+]2CCC3(CC2)Nc2ccccc2C2=[NH+]CCN23)cnn1Cc1ccccc1 ZINC000072327169 556903515 /nfs/dbraw/zinc/90/35/15/556903515.db2.gz INXYODHQXRDLGI-UHFFFAOYSA-N 2 2 426.568 3.720 40 0 IHABLP COc1cc(C[N@@H+]2CCC[C@H]2c2ccc(Nc3cccc(C)[nH+]3)cn2)ccc1OCC(N)=O ZINC000072353182 556925754 /nfs/dbraw/zinc/92/57/54/556925754.db2.gz MUEXRPOAEGWNRG-NRFANRHFSA-N 2 2 447.539 3.738 40 0 IHABLP COc1cc(C[N@H+]2CCC[C@H]2c2ccc(Nc3cccc(C)[nH+]3)cn2)ccc1OCC(N)=O ZINC000072353182 556925755 /nfs/dbraw/zinc/92/57/55/556925755.db2.gz MUEXRPOAEGWNRG-NRFANRHFSA-N 2 2 447.539 3.738 40 0 IHABLP CC[NH+](CC)CCNc1nc(-c2ccncc2)nc2c1C[N@H+](Cc1ccc(OC)cc1)CC2 ZINC000057743679 557258276 /nfs/dbraw/zinc/25/82/76/557258276.db2.gz VDUGCBPKWZPQIU-UHFFFAOYSA-N 2 2 446.599 3.859 40 0 IHABLP CC[NH+](CC)CCNc1nc(-c2ccncc2)nc2c1C[N@@H+](Cc1ccc(OC)cc1)CC2 ZINC000057743679 557258278 /nfs/dbraw/zinc/25/82/78/557258278.db2.gz VDUGCBPKWZPQIU-UHFFFAOYSA-N 2 2 446.599 3.859 40 0 IHABLP Cc1cc(Nc2ccc(F)cn2)cc(C2CC[NH+](CC(=O)Nc3nccs3)CC2)[nH+]1 ZINC000257282532 568703309 /nfs/dbraw/zinc/70/33/09/568703309.db2.gz OUDGNFQGRMVRHJ-UHFFFAOYSA-N 2 2 426.521 3.942 40 0 IHABLP C[NH+](C)CCCNc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)[nH+]1 ZINC000329066315 568811006 /nfs/dbraw/zinc/81/10/06/568811006.db2.gz XZSQMRBZFQNIPF-UHFFFAOYSA-N 2 2 440.389 3.726 40 0 IHABLP c1cc(Sc2ncccn2)oc1C[NH+]1CCC2(CC1)Nc1ccccc1C1=[NH+]CCN12 ZINC000012086112 556399434 /nfs/dbraw/zinc/39/94/34/556399434.db2.gz HVJKZWCVWYCTQY-UHFFFAOYSA-N 2 2 432.553 3.701 40 0 IHABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000038831289 556621695 /nfs/dbraw/zinc/62/16/95/556621695.db2.gz RMGONQXPAVSUMQ-UHFFFAOYSA-N 2 2 442.003 3.701 40 0 IHABLP COc1ccc([C@H]2CN(C(=O)C3(Cc4ccc(F)cc4)CC[NH+](C)CC3)CC[N@@H+]2C)cc1 ZINC000257322294 556704589 /nfs/dbraw/zinc/70/45/89/556704589.db2.gz WFJFXEGAIHNJSQ-XMMPIXPASA-N 2 2 439.575 3.604 40 0 IHABLP COc1ccc([C@H]2CN(C(=O)C3(Cc4ccc(F)cc4)CC[NH+](C)CC3)CC[N@H+]2C)cc1 ZINC000257322294 556704591 /nfs/dbraw/zinc/70/45/91/556704591.db2.gz WFJFXEGAIHNJSQ-XMMPIXPASA-N 2 2 439.575 3.604 40 0 IHABLP Cc1[nH]c2ccc(NC(=O)C[N@@H+]3[C@H](Cc4ccccc4)C[C@]4(C)NC(=O)CCC[C@H]34)cc2[nH+]1 ZINC000257240682 556710435 /nfs/dbraw/zinc/71/04/35/556710435.db2.gz HUQPJFXQEQHFGA-SEIBCYHCSA-N 2 2 445.567 3.554 40 0 IHABLP Cc1[nH]c2ccc(NC(=O)C[N@H+]3[C@H](Cc4ccccc4)C[C@]4(C)NC(=O)CCC[C@H]34)cc2[nH+]1 ZINC000257240682 556710438 /nfs/dbraw/zinc/71/04/38/556710438.db2.gz HUQPJFXQEQHFGA-SEIBCYHCSA-N 2 2 445.567 3.554 40 0 IHABLP Cc1cc(Nc2cnccn2)cc(C2CCN(C(=O)C[N@@H+](C)Cc3ccccc3F)CC2)[nH+]1 ZINC000257337268 568727623 /nfs/dbraw/zinc/72/76/23/568727623.db2.gz YSBVBHQJNNSILX-UHFFFAOYSA-N 2 2 448.546 3.901 40 0 IHABLP Cc1cc(Nc2cnccn2)cc(C2CCN(C(=O)C[N@H+](C)Cc3ccccc3F)CC2)[nH+]1 ZINC000257337268 568727625 /nfs/dbraw/zinc/72/76/25/568727625.db2.gz YSBVBHQJNNSILX-UHFFFAOYSA-N 2 2 448.546 3.901 40 0 IHABLP CCN(CC[NH+](C)C)c1nc(-c2cccnc2)nc2c1CC[N@H+](Cc1ccc(F)cc1)C2 ZINC000012233224 521044236 /nfs/dbraw/zinc/04/42/36/521044236.db2.gz WZIVCNUNNPAUSA-UHFFFAOYSA-N 2 2 434.563 3.624 40 0 IHABLP CCN(CC[NH+](C)C)c1nc(-c2cccnc2)nc2c1CC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000012233224 521044244 /nfs/dbraw/zinc/04/42/44/521044244.db2.gz WZIVCNUNNPAUSA-UHFFFAOYSA-N 2 2 434.563 3.624 40 0 IHABLP Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000019289966 556729840 /nfs/dbraw/zinc/72/98/40/556729840.db2.gz CVRJMKBQGBTUKC-UHFFFAOYSA-N 2 2 431.584 3.571 40 0 IHABLP Cc1onc(C(=O)N2CCC[C@H](c3ccc(Nc4[nH+]cccc4C)cn3)C2)c1C[NH+](C)C ZINC000072353481 556927126 /nfs/dbraw/zinc/92/71/26/556927126.db2.gz RQSMQQGKAVWYRH-SFHVURJKSA-N 2 2 434.544 3.906 40 0 IHABLP c1ccc2c(c1)C[N@@H+](Cc1ccc3c(c1)OCO3)CC21CC[NH+](CCN2CCCC2)CC1 ZINC000096242489 557186621 /nfs/dbraw/zinc/18/66/21/557186621.db2.gz QHKGUQDYXZXFAT-UHFFFAOYSA-N 2 2 433.596 3.861 40 0 IHABLP c1ccc2c(c1)C[N@H+](Cc1ccc3c(c1)OCO3)CC21CC[NH+](CCN2CCCC2)CC1 ZINC000096242489 557186624 /nfs/dbraw/zinc/18/66/24/557186624.db2.gz QHKGUQDYXZXFAT-UHFFFAOYSA-N 2 2 433.596 3.861 40 0 IHABLP CCc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)C2CC[NH+](Cc3cccnc3)CC2)n1 ZINC000257253355 568690208 /nfs/dbraw/zinc/69/02/08/568690208.db2.gz JYNWPZVMYYRNMH-QHCPKHFHSA-N 2 2 444.583 3.800 40 0 IHABLP COc1ccc(C[N@@H+]2Cc3c(=O)n(C)[nH]c3C3(CC[NH+](Cc4ccccc4)CC3)C2)cc1 ZINC000306127931 568764893 /nfs/dbraw/zinc/76/48/93/568764893.db2.gz GLAHCPAEWLOOCN-UHFFFAOYSA-N 2 2 432.568 3.684 40 0 IHABLP COc1ccc(C[N@H+]2Cc3c(=O)n(C)[nH]c3C3(CC[NH+](Cc4ccccc4)CC3)C2)cc1 ZINC000306127931 568764894 /nfs/dbraw/zinc/76/48/94/568764894.db2.gz GLAHCPAEWLOOCN-UHFFFAOYSA-N 2 2 432.568 3.684 40 0 IHABLP c1csc(C[NH+]2CCC3(CC2)Oc2ccccc2-c2c3cnn2CC[NH+]2CCCC2)n1 ZINC000306131521 568766723 /nfs/dbraw/zinc/76/67/23/568766723.db2.gz KHNPJPAYQLBHBX-UHFFFAOYSA-N 2 2 435.597 3.986 40 0 IHABLP C[NH+](C)CCCNc1nc(Nc2ccc(N3CCOCC3)cc2)cc(-c2ccccc2)[nH+]1 ZINC000329072090 569582876 /nfs/dbraw/zinc/58/28/76/569582876.db2.gz ZUNOWJKPJAFBBS-UHFFFAOYSA-N 2 2 432.572 4.087 40 0 IHABLP C[NH+]1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)c(-c5ccc(OC(F)(F)F)cc5)ccc43)C2)CC1 ZINC000020503239 523771049 /nfs/dbraw/zinc/77/10/49/523771049.db2.gz YJDAMFYEVSXTSM-FUHWJXTLSA-N 2 2 447.501 3.927 40 0 biogenic,in-vitro IHABLP C[NH+]1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c(=O)c(-c5ccc(OC(F)(F)F)cc5)ccc43)C2)CC1 ZINC000020503239 523771054 /nfs/dbraw/zinc/77/10/54/523771054.db2.gz YJDAMFYEVSXTSM-FUHWJXTLSA-N 2 2 447.501 3.927 40 0 biogenic,in-vitro IHABLP CC1CC[NH+](Cc2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)CC1 ZINC000038852689 556625089 /nfs/dbraw/zinc/62/50/89/556625089.db2.gz JRBPQGCMAYRSDB-UHFFFAOYSA-N 2 2 435.568 3.605 40 0 IHABLP CCN(CC[NH+](C)C)c1nc(-c2ccncc2)nc2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000019526591 556784802 /nfs/dbraw/zinc/78/48/02/556784802.db2.gz TYAQIZBZDFZNHH-UHFFFAOYSA-N 2 2 434.563 3.624 40 0 IHABLP CCN(CC[NH+](C)C)c1nc(-c2ccncc2)nc2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000019526591 556784807 /nfs/dbraw/zinc/78/48/07/556784807.db2.gz TYAQIZBZDFZNHH-UHFFFAOYSA-N 2 2 434.563 3.624 40 0 IHABLP Cc1ccc(OCC2(O)CC[NH+](Cc3cccc(OCCn4cc[nH+]c4)c3)CC2)c(C)c1 ZINC000585272177 557216683 /nfs/dbraw/zinc/21/66/83/557216683.db2.gz LPWJQJIVDZEYII-UHFFFAOYSA-N 2 2 435.568 3.985 40 0 IHABLP O=C(c1ccccc1C[NH+]1CCOCC1)N1CCC[C@H](Cc2cccn3cc[nH+]c23)CC1 ZINC000257277950 568701001 /nfs/dbraw/zinc/70/10/01/568701001.db2.gz OADFBQYJVMFBPK-NRFANRHFSA-N 2 2 432.568 3.652 40 0 IHABLP CCc1[nH]c(C[N@H+]2CCN(CC)C(=O)[C@H](Cc3ccccc3-c3cccnc3)C2)c(C)[nH+]1 ZINC000257285410 568704436 /nfs/dbraw/zinc/70/44/36/568704436.db2.gz PGZBTSIOFBCNEK-JOCHJYFZSA-N 2 2 431.584 3.866 40 0 IHABLP CCc1[nH]c(C[N@@H+]2CCN(CC)C(=O)[C@H](Cc3ccccc3-c3cccnc3)C2)c(C)[nH+]1 ZINC000257285410 568704439 /nfs/dbraw/zinc/70/44/39/568704439.db2.gz PGZBTSIOFBCNEK-JOCHJYFZSA-N 2 2 431.584 3.866 40 0 IHABLP C[N@H+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[NH2+][C@@H]2Cc1ccccc1)Cc1ccccn1 ZINC000257333776 568726116 /nfs/dbraw/zinc/72/61/16/568726116.db2.gz YCZNSJPZABFVDD-AMVJKZIMSA-N 2 2 432.612 3.646 40 0 IHABLP C[N@@H+](CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[NH2+][C@@H]2Cc1ccccc1)Cc1ccccn1 ZINC000257333776 568726119 /nfs/dbraw/zinc/72/61/19/568726119.db2.gz YCZNSJPZABFVDD-AMVJKZIMSA-N 2 2 432.612 3.646 40 0 IHABLP C[NH+](C)CCCNc1nc(NCc2cccc(Br)c2)cc(-c2ccccc2)[nH+]1 ZINC000329059692 568810829 /nfs/dbraw/zinc/81/08/29/568810829.db2.gz WJJJKLHBLBLHQP-UHFFFAOYSA-N 2 2 440.389 3.726 40 0 IHABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000038831269 556621765 /nfs/dbraw/zinc/62/17/65/556621765.db2.gz OCTQEOIMCREKAD-UHFFFAOYSA-N 2 2 442.003 3.701 40 0 IHABLP COc1ccc([C@@H]2CN(C(=O)C3(Cc4ccc(F)cc4)CC[NH+](C)CC3)CC[N@@H+]2C)cc1 ZINC000257322293 556704502 /nfs/dbraw/zinc/70/45/02/556704502.db2.gz WFJFXEGAIHNJSQ-DEOSSOPVSA-N 2 2 439.575 3.604 40 0 IHABLP COc1ccc([C@@H]2CN(C(=O)C3(Cc4ccc(F)cc4)CC[NH+](C)CC3)CC[N@H+]2C)cc1 ZINC000257322293 556704504 /nfs/dbraw/zinc/70/45/04/556704504.db2.gz WFJFXEGAIHNJSQ-DEOSSOPVSA-N 2 2 439.575 3.604 40 0 IHABLP Cc1[nH+]c2cc(NC(=O)C[N@H+]3C[C@H]4[C@@H](C3)CCC[C@@H]4Cc3cc(C)ncn3)ccc2n1C ZINC000257252150 568689668 /nfs/dbraw/zinc/68/96/68/568689668.db2.gz JTSQTQAFWOOVSX-WOIUINJBSA-N 2 2 432.572 3.509 40 0 IHABLP Cc1[nH+]c2cc(NC(=O)C[N@@H+]3C[C@H]4[C@@H](C3)CCC[C@@H]4Cc3cc(C)ncn3)ccc2n1C ZINC000257252150 568689670 /nfs/dbraw/zinc/68/96/70/568689670.db2.gz JTSQTQAFWOOVSX-WOIUINJBSA-N 2 2 432.572 3.509 40 0 IHABLP CCc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(C[NH+]3CCOCC3)cc2)n1 ZINC000257286146 568705103 /nfs/dbraw/zinc/70/51/03/568705103.db2.gz PKMFYQUNNJLXFX-QHCPKHFHSA-N 2 2 445.567 3.639 40 0 IHABLP C[C@H](C(=O)c1ccc(F)cc1)[NH+]1CCC(O)(C[N@@H+]2CCCC[C@@H]2c2cccnc2)CC1 ZINC000019080825 556695918 /nfs/dbraw/zinc/69/59/18/556695918.db2.gz CDHKEHPWTKXFLB-AUSIDOKSSA-N 2 2 425.548 3.846 40 0 IHABLP C[C@H](C(=O)c1ccc(F)cc1)[NH+]1CCC(O)(C[N@H+]2CCCC[C@@H]2c2cccnc2)CC1 ZINC000019080825 556695921 /nfs/dbraw/zinc/69/59/21/556695921.db2.gz CDHKEHPWTKXFLB-AUSIDOKSSA-N 2 2 425.548 3.846 40 0 IHABLP CC[NH+](CC)CCNc1nc(-c2ccncc2)nc2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000072341935 556914440 /nfs/dbraw/zinc/91/44/40/556914440.db2.gz RYMKQHVYHMQLQF-UHFFFAOYSA-N 2 2 434.563 3.990 40 0 IHABLP CC[NH+](CC)CCNc1nc(-c2ccncc2)nc2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000072341935 556914442 /nfs/dbraw/zinc/91/44/42/556914442.db2.gz RYMKQHVYHMQLQF-UHFFFAOYSA-N 2 2 434.563 3.990 40 0 IHABLP CCc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)C2CC[NH+](Cc3cccnc3)CC2)n1 ZINC000257253354 568690187 /nfs/dbraw/zinc/69/01/87/568690187.db2.gz JYNWPZVMYYRNMH-HSZRJFAPSA-N 2 2 444.583 3.800 40 0 IHABLP C[NH+](C)CCCNc1nc(Nc2ccccc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329017901 568809443 /nfs/dbraw/zinc/80/94/43/568809443.db2.gz NNPQVFICBDCUIO-UHFFFAOYSA-N 2 2 431.462 3.993 40 0 IHABLP