smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)[C@@H]2CCCCC[N@H+]2C)CCO3)CC1 ZINC000012131408 519585564 /nfs/dbraw/zinc/58/55/64/519585564.db2.gz URUGAWOKNYAXSX-QFIPXVFZSA-N 2 2 428.577 1.946 50 0 IDAALP CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)[C@@H]2CCCCC[N@@H+]2C)CCO3)CC1 ZINC000012131408 519585572 /nfs/dbraw/zinc/58/55/72/519585572.db2.gz URUGAWOKNYAXSX-QFIPXVFZSA-N 2 2 428.577 1.946 50 0 IDAALP CCOC(=O)C1CC[NH+](Cc2cccc(OC[C@@H](O)C[NH+]3CCN(CC)CC3)c2)CC1 ZINC000020535147 520576400 /nfs/dbraw/zinc/57/64/00/520576400.db2.gz AMJBBQVULPPKGC-QFIPXVFZSA-N 2 2 433.593 1.839 50 0 IDAALP CCN(CC[NH+](CC)CC)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000020295912 520644738 /nfs/dbraw/zinc/64/47/38/520644738.db2.gz PGDDPKSDHWBXCY-JOCHJYFZSA-N 2 2 436.641 1.846 50 0 IDAALP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCC(N)=O ZINC000016475604 520712596 /nfs/dbraw/zinc/71/25/96/520712596.db2.gz RFDHLPBETOSUSI-UHFFFAOYSA-N 2 2 430.343 1.524 50 0 IDAALP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[NH+]3CCC(C(=O)OC)CC3)cc2OC)CC1 ZINC000020599164 521685221 /nfs/dbraw/zinc/68/52/21/521685221.db2.gz FOQQJKDZYAKBBX-OAQYLSRUSA-N 2 2 449.592 1.457 50 0 IDAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[NH+]3CCC(C(=O)OC)CC3)cc2OC)CC1 ZINC000020599164 521685224 /nfs/dbraw/zinc/68/52/24/521685224.db2.gz FOQQJKDZYAKBBX-OAQYLSRUSA-N 2 2 449.592 1.457 50 0 IDAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1ccsc1)CC2 ZINC000020912158 522017906 /nfs/dbraw/zinc/01/79/06/522017906.db2.gz NVIYGNGZTDCXNY-UHFFFAOYSA-N 2 2 441.557 1.993 50 0 IDAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1ccsc1)CC2 ZINC000020912158 522017911 /nfs/dbraw/zinc/01/79/11/522017911.db2.gz NVIYGNGZTDCXNY-UHFFFAOYSA-N 2 2 441.557 1.993 50 0 IDAALP COc1cc(C[N@H+](C)CCn2nc(C)cc2C)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000012713824 522352440 /nfs/dbraw/zinc/35/24/40/522352440.db2.gz OCEJWYYZICZTJZ-OAQYLSRUSA-N 2 2 432.565 1.712 50 0 IDAALP COc1cc(C[N@@H+](C)CCn2nc(C)cc2C)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000012713824 522352453 /nfs/dbraw/zinc/35/24/53/522352453.db2.gz OCEJWYYZICZTJZ-OAQYLSRUSA-N 2 2 432.565 1.712 50 0 IDAALP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[N@H+](C)Cc3nccn3C)cc2)CC1 ZINC000012315939 522914978 /nfs/dbraw/zinc/91/49/78/522914978.db2.gz OMGUJVGLPZHXFY-FQEVSTJZSA-N 2 2 430.549 1.677 50 0 IDAALP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[N@@H+](C)Cc3nccn3C)cc2)CC1 ZINC000012315939 522914990 /nfs/dbraw/zinc/91/49/90/522914990.db2.gz OMGUJVGLPZHXFY-FQEVSTJZSA-N 2 2 430.549 1.677 50 0 IDAALP COc1ccc(C[N@H+](C)CCc2ccccn2)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000020776442 524004128 /nfs/dbraw/zinc/00/41/28/524004128.db2.gz BERYRQSPPGXEHE-JOCHJYFZSA-N 2 2 428.577 1.752 50 0 IDAALP COc1ccc(C[N@@H+](C)CCc2ccccn2)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000020776442 524004129 /nfs/dbraw/zinc/00/41/29/524004129.db2.gz BERYRQSPPGXEHE-JOCHJYFZSA-N 2 2 428.577 1.752 50 0 IDAALP COc1ccccc1C[NH2+]Cc1ccc(OC)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020542388 524488003 /nfs/dbraw/zinc/48/80/03/524488003.db2.gz APDFSICFZBVOHK-NRFANRHFSA-N 2 2 429.561 1.981 50 0 IDAALP COc1ccccc1C[NH2+]Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000020542388 524488014 /nfs/dbraw/zinc/48/80/14/524488014.db2.gz APDFSICFZBVOHK-NRFANRHFSA-N 2 2 429.561 1.981 50 0 IDAALP Cc1cccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)c1 ZINC000021794951 524797581 /nfs/dbraw/zinc/79/75/81/524797581.db2.gz JHKOXAODRMZKKZ-UHFFFAOYSA-N 2 2 430.578 1.356 50 0 IDAALP O=C(C[C@H]1C(=O)NCC[N@H+]1CCc1ccccc1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000012073072 527150886 /nfs/dbraw/zinc/15/08/86/527150886.db2.gz BYZUJVOJGZAONN-QHCPKHFHSA-N 2 2 438.547 1.903 50 0 IDAALP O=C(C[C@H]1C(=O)NCC[N@@H+]1CCc1ccccc1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000012073072 527150892 /nfs/dbraw/zinc/15/08/92/527150892.db2.gz BYZUJVOJGZAONN-QHCPKHFHSA-N 2 2 438.547 1.903 50 0 IDAALP CC(C)[C@H](O)C[N@@H+]1CCO[C@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691623 555804539 /nfs/dbraw/zinc/80/45/39/555804539.db2.gz NNRXMCVLIFZRRB-FCHUYYIVSA-N 2 2 437.556 1.318 50 0 IDAALP CC(C)[C@H](O)C[N@H+]1CCO[C@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691623 555804544 /nfs/dbraw/zinc/80/45/44/555804544.db2.gz NNRXMCVLIFZRRB-FCHUYYIVSA-N 2 2 437.556 1.318 50 0 IDAALP CC(C)[C@@H](O)C[N@@H+]1CCO[C@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691624 555804579 /nfs/dbraw/zinc/80/45/79/555804579.db2.gz NNRXMCVLIFZRRB-VXKWHMMOSA-N 2 2 437.556 1.318 50 0 IDAALP CC(C)[C@@H](O)C[N@H+]1CCO[C@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691624 555804582 /nfs/dbraw/zinc/80/45/82/555804582.db2.gz NNRXMCVLIFZRRB-VXKWHMMOSA-N 2 2 437.556 1.318 50 0 IDAALP COCCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCC[NH+]2CCOCC2)CC1 ZINC000034906742 555920529 /nfs/dbraw/zinc/92/05/29/555920529.db2.gz YPUMPRUNEMIEEO-UHFFFAOYSA-N 2 2 429.565 1.738 50 0 IDAALP O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N2CCN(Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014532354 556420998 /nfs/dbraw/zinc/42/09/98/556420998.db2.gz QHDKMRKNCPOPFU-VQTJNVASSA-N 2 2 442.589 1.211 50 0 IDAALP O=C(C[C@H]1C(=O)NCC[N@H+]1CCCc1ccccc1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000019224179 556716550 /nfs/dbraw/zinc/71/65/50/556716550.db2.gz QQOTZYYOGIUPQS-QHCPKHFHSA-N 2 2 435.572 1.549 50 0 IDAALP O=C(C[C@H]1C(=O)NCC[N@@H+]1CCCc1ccccc1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000019224179 556716552 /nfs/dbraw/zinc/71/65/52/556716552.db2.gz QQOTZYYOGIUPQS-QHCPKHFHSA-N 2 2 435.572 1.549 50 0 IDAALP Cc1c(C(=O)NCCCN2CC[NH+](C)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048226 556744041 /nfs/dbraw/zinc/74/40/41/556744041.db2.gz QLMQBPPNDJLYNQ-UHFFFAOYSA-N 2 2 431.610 1.119 50 0 IDAALP Cc1c(C(=O)NCCC[NH+]2CCN(C)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048226 556744047 /nfs/dbraw/zinc/74/40/47/556744047.db2.gz QLMQBPPNDJLYNQ-UHFFFAOYSA-N 2 2 431.610 1.119 50 0 IDAALP COc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cc[nH+]c4C)nc[nH+]3)CC2)cc1C ZINC000067601801 556843291 /nfs/dbraw/zinc/84/32/91/556843291.db2.gz NLRXEEFRSMASOM-UHFFFAOYSA-N 2 2 428.518 1.799 50 0 IDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)[nH+]1 ZINC000072119121 556898536 /nfs/dbraw/zinc/89/85/36/556898536.db2.gz SGFFQKNITKYFKG-UHFFFAOYSA-N 2 2 444.967 1.918 50 0 IDAALP COc1cccc(N2CC[NH+](CC(=O)NCC3([NH+]4CCOCC4)CCCCC3)CC2)c1 ZINC000023652899 557103114 /nfs/dbraw/zinc/10/31/14/557103114.db2.gz ASFVAXRNEWMYCC-UHFFFAOYSA-N 2 2 430.593 1.969 50 0 IDAALP CC(C)C[N@@H+]1CCO[C@@H](CSc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)C1 ZINC000023701739 557107856 /nfs/dbraw/zinc/10/78/56/557107856.db2.gz TWKXAILBHAGNNW-QGZVFWFLSA-N 2 2 428.624 1.467 50 0 IDAALP CC(C)C[N@H+]1CCO[C@@H](CSc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)C1 ZINC000023701739 557107858 /nfs/dbraw/zinc/10/78/58/557107858.db2.gz TWKXAILBHAGNNW-QGZVFWFLSA-N 2 2 428.624 1.467 50 0 IDAALP COc1cc(=O)n2c(c1C(=O)N1CC[NH+](C)CC1)CC[N@@H+](Cc1sccc1C)CC2 ZINC000299757389 568755556 /nfs/dbraw/zinc/75/55/56/568755556.db2.gz IZEBEGXMSCEROY-UHFFFAOYSA-N 2 2 430.574 1.673 50 0 IDAALP COc1cc(=O)n2c(c1C(=O)N1CC[NH+](C)CC1)CC[N@H+](Cc1sccc1C)CC2 ZINC000299757389 568755557 /nfs/dbraw/zinc/75/55/57/568755557.db2.gz IZEBEGXMSCEROY-UHFFFAOYSA-N 2 2 430.574 1.673 50 0 IDAALP Cc1cc2n(n1)CCC(=O)N2[C@H](C)C(=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000015728613 568813117 /nfs/dbraw/zinc/81/31/17/568813117.db2.gz HINVSTIDGAHPNQ-LJQANCHMSA-N 2 2 430.597 1.773 50 0 IDAALP CC(C)[C@H](O)C[N@@H+]1CCO[C@@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000169680480 568992086 /nfs/dbraw/zinc/99/20/86/568992086.db2.gz NNRXMCVLIFZRRB-FGZHOGPDSA-N 2 2 437.556 1.318 50 0 IDAALP CC(C)[C@H](O)C[N@H+]1CCO[C@@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000169680480 568992087 /nfs/dbraw/zinc/99/20/87/568992087.db2.gz NNRXMCVLIFZRRB-FGZHOGPDSA-N 2 2 437.556 1.318 50 0 IDAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[nH+]1 ZINC000017012740 569170580 /nfs/dbraw/zinc/17/05/80/569170580.db2.gz FTUSAMZCDFMEQC-UHFFFAOYSA-N 2 2 434.541 1.187 50 0 IDAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CC[NH+](C)CC3)cc12 ZINC000020135971 569335683 /nfs/dbraw/zinc/33/56/83/569335683.db2.gz SUVJYGNZKFMCNO-UHFFFAOYSA-N 2 2 425.533 1.873 50 0 IDAALP COc1cn(CC(=O)N2CCN(c3cccc[nH+]3)CC2)c(C[NH+]2CCCCCC2)cc1=O ZINC000096224236 569387282 /nfs/dbraw/zinc/38/72/82/569387282.db2.gz DFNWSGZMLIVVMS-UHFFFAOYSA-N 2 2 439.560 1.977 50 0 IDAALP COC(=O)C1CC[NH+](Cc2ccc(OC)cc2OC[C@@H](O)CN2CC[NH+](C)CC2)CC1 ZINC000020601676 522916142 /nfs/dbraw/zinc/91/61/42/522916142.db2.gz VKUHLFXXVQVIIK-FQEVSTJZSA-N 2 2 435.565 1.067 50 0 IDAALP COC(=O)C1CC[NH+](Cc2ccc(OC)cc2OC[C@@H](O)C[NH+]2CCN(C)CC2)CC1 ZINC000020601676 522916154 /nfs/dbraw/zinc/91/61/54/522916154.db2.gz VKUHLFXXVQVIIK-FQEVSTJZSA-N 2 2 435.565 1.067 50 0 IDAALP COc1ccc(C)cc1S(=O)(=O)N1CCN(c2cc(-n3cc[nH+]c3C)nc[nH+]2)CC1 ZINC000035598103 523847027 /nfs/dbraw/zinc/84/70/27/523847027.db2.gz NWRPEXBNSGFHQM-UHFFFAOYSA-N 2 2 428.518 1.799 50 0 IDAALP COc1ccc(C[NH+]2CCN(CC(=O)NCC3([NH+]4CCOCC4)CCCCC3)CC2)cc1 ZINC000022781767 524032357 /nfs/dbraw/zinc/03/23/57/524032357.db2.gz KHLBZWHJLWVLOE-UHFFFAOYSA-N 2 2 444.620 1.964 50 0 IDAALP COc1ccc(C[NH2+]CCOc2cccnc2)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000020540320 524070930 /nfs/dbraw/zinc/07/09/30/524070930.db2.gz IZUVLMWFOUVMSK-FQEVSTJZSA-N 2 2 430.549 1.246 50 0 IDAALP Cn1c2ccccc2n(CC(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)c(=O)c1=O ZINC000021943775 527111011 /nfs/dbraw/zinc/11/10/11/527111011.db2.gz PWZAGPWKVTWNQU-UHFFFAOYSA-N 2 2 441.576 1.157 50 0 IDAALP O=C1CCC(=O)N1C[NH+]1CCC(CCCC2CC[NH+](CN3C(=O)CCC3=O)CC2)CC1 ZINC000004322702 555986429 /nfs/dbraw/zinc/98/64/29/555986429.db2.gz KGXGEEJLNROPBI-UHFFFAOYSA-N 2 2 432.565 1.794 50 0 IDAALP CC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+]1CCC(C(=O)NCCC[NH+]2CCCC2)CC1 ZINC000032928702 556656833 /nfs/dbraw/zinc/65/68/33/556656833.db2.gz RBTVMDNQUXVFOH-HSZRJFAPSA-N 2 2 442.604 1.617 50 0 IDAALP CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)NCC[NH+]2CCC([NH+](C)C)CC2)cc1 ZINC000072313314 556693270 /nfs/dbraw/zinc/69/32/70/556693270.db2.gz CRCOJTCZOKPZDI-UHFFFAOYSA-N 2 2 425.599 1.863 50 0 IDAALP CCN1CC[NH+](CCCNC(=O)c2sc3ncnc(N4CC[NH+](C)CC4)c3c2C)CC1 ZINC000033048230 556744147 /nfs/dbraw/zinc/74/41/47/556744147.db2.gz ZYRPLXXLMXVTLF-UHFFFAOYSA-N 2 2 445.637 1.509 50 0 IDAALP COc1cccc(C(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)c1OC ZINC000072115692 556897795 /nfs/dbraw/zinc/89/77/95/556897795.db2.gz HXZCJRJQZIVXFP-UHFFFAOYSA-N 2 2 440.548 1.516 50 0 IDAALP Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc[nH+]3)CC2)c1 ZINC000072438075 556973036 /nfs/dbraw/zinc/97/30/36/556973036.db2.gz DOLSBNBVLABBSQ-UHFFFAOYSA-N 2 2 430.578 1.356 50 0 IDAALP CC[N@H+](Cc1cnn(C)c1)Cc1ccc(OC)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000020166972 556994039 /nfs/dbraw/zinc/99/40/39/556994039.db2.gz HOOGRPXJWAGDMT-NRFANRHFSA-N 2 2 431.581 1.438 50 0 IDAALP CC[N@@H+](Cc1cnn(C)c1)Cc1ccc(OC)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000020166972 556994042 /nfs/dbraw/zinc/99/40/42/556994042.db2.gz HOOGRPXJWAGDMT-NRFANRHFSA-N 2 2 431.581 1.438 50 0 IDAALP CC[N@H+](Cc1cnn(C)c1)Cc1ccc(OC)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000020166972 556994043 /nfs/dbraw/zinc/99/40/43/556994043.db2.gz HOOGRPXJWAGDMT-NRFANRHFSA-N 2 2 431.581 1.438 50 0 IDAALP CC[N@@H+](Cc1cnn(C)c1)Cc1ccc(OC)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000020166972 556994045 /nfs/dbraw/zinc/99/40/45/556994045.db2.gz HOOGRPXJWAGDMT-NRFANRHFSA-N 2 2 431.581 1.438 50 0 IDAALP CC[N@H+](CCn1cccn1)Cc1ccc(OC)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000020255582 557003778 /nfs/dbraw/zinc/00/37/78/557003778.db2.gz YGBYOQRRTHSYDB-NRFANRHFSA-N 2 2 431.581 1.401 50 0 IDAALP CC[N@@H+](CCn1cccn1)Cc1ccc(OC)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000020255582 557003780 /nfs/dbraw/zinc/00/37/80/557003780.db2.gz YGBYOQRRTHSYDB-NRFANRHFSA-N 2 2 431.581 1.401 50 0 IDAALP CC[N@H+](CCn1cccn1)Cc1ccc(OC)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000020255582 557003783 /nfs/dbraw/zinc/00/37/83/557003783.db2.gz YGBYOQRRTHSYDB-NRFANRHFSA-N 2 2 431.581 1.401 50 0 IDAALP CC[N@@H+](CCn1cccn1)Cc1ccc(OC)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000020255582 557003785 /nfs/dbraw/zinc/00/37/85/557003785.db2.gz YGBYOQRRTHSYDB-NRFANRHFSA-N 2 2 431.581 1.401 50 0 IDAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(CN(C)CC[NH+](CC)CC)cc2OC)CC1 ZINC000022920233 557047060 /nfs/dbraw/zinc/04/70/60/557047060.db2.gz IKIGHFYMUFITQU-JOCHJYFZSA-N 2 2 436.641 1.846 50 0 IDAALP Cc1nc(C)n(CCNC(=O)[C@H]2CCC[N@@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)n1 ZINC000082120877 557058826 /nfs/dbraw/zinc/05/88/26/557058826.db2.gz TTXLBVZMFFSMNE-NRFANRHFSA-N 2 2 425.581 1.783 50 0 IDAALP Cc1nc(C)n(CCNC(=O)[C@H]2CCC[N@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)n1 ZINC000082120877 557058834 /nfs/dbraw/zinc/05/88/34/557058834.db2.gz TTXLBVZMFFSMNE-NRFANRHFSA-N 2 2 425.581 1.783 50 0 IDAALP COc1cc(OC)cc(C(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc[nH+]3)CC2)c1 ZINC000082230451 557061573 /nfs/dbraw/zinc/06/15/73/557061573.db2.gz DDBMLSRTFBDCPE-UHFFFAOYSA-N 2 2 426.521 1.208 50 0 IDAALP CC(C)C[N@@H+]1CCO[C@H](CSc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)C1 ZINC000023701743 557107981 /nfs/dbraw/zinc/10/79/81/557107981.db2.gz TWKXAILBHAGNNW-KRWDZBQOSA-N 2 2 428.624 1.467 50 0 IDAALP CC(C)C[N@H+]1CCO[C@H](CSc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)C1 ZINC000023701743 557107982 /nfs/dbraw/zinc/10/79/82/557107982.db2.gz TWKXAILBHAGNNW-KRWDZBQOSA-N 2 2 428.624 1.467 50 0 IDAALP O=C1C[C@H]([NH+]2CCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH+]3CCCCC3)C2=O)cc1 ZINC000000688187 557135874 /nfs/dbraw/zinc/13/58/74/557135874.db2.gz GEUXJOUPTCNTDK-PMACEKPBSA-N 2 2 438.528 1.922 50 0 IDAALP COc1ccc(S(=O)(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)cc1 ZINC000024023288 557391585 /nfs/dbraw/zinc/39/15/85/557391585.db2.gz VDWKZTNSTFDNRS-UHFFFAOYSA-N 2 2 446.577 1.056 50 0 IDAALP Cc1nc(N2CC[C@H](C[NH+]3CCOCC3)C2)cc(N2CC[C@@H](C[NH+]3CCOCC3)C2)[nH+]1 ZINC000084271842 568796791 /nfs/dbraw/zinc/79/67/91/568796791.db2.gz CCICPYFGCQBENK-OYRHEFFESA-N 3 2 430.597 1.102 50 0 IDAALP Cc1nc(N2CC[C@@H](C[NH+]3CCOCC3)C2)cc(N2CC[C@H](C[NH+]3CCOCC3)C2)[nH+]1 ZINC000084271842 568796795 /nfs/dbraw/zinc/79/67/95/568796795.db2.gz CCICPYFGCQBENK-OYRHEFFESA-N 3 2 430.597 1.102 50 0 IDAALP Cc1cc2n(n1)CCC(=O)N2[C@@H](C)C(=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000015728614 568813124 /nfs/dbraw/zinc/81/31/24/568813124.db2.gz HINVSTIDGAHPNQ-IBGZPJMESA-N 2 2 430.597 1.773 50 0 IDAALP C[C@@H](C(=O)Nc1cccc(Br)c1)[NH+]1CCC(O)(C[NH+]2CCOCC2)CC1 ZINC000095459753 569369511 /nfs/dbraw/zinc/36/95/11/569369511.db2.gz XDXOJUVIELCBEH-HNNXBMFYSA-N 2 2 426.355 1.935 50 0 IDAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]CCn3nc(C)cc3C)cc2OC)CC1 ZINC000020999332 521684756 /nfs/dbraw/zinc/68/47/56/521684756.db2.gz MHKNYXAOFJRAOJ-JOCHJYFZSA-N 2 2 445.608 1.676 50 0 IDAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]CCn3nc(C)cc3C)cc2OC)CC1 ZINC000020999333 521687400 /nfs/dbraw/zinc/68/74/00/521687400.db2.gz MHKNYXAOFJRAOJ-QFIPXVFZSA-N 2 2 445.608 1.676 50 0 IDAALP COc1cc(C[NH2+]CCCn2nc(C)cc2C)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000012748659 522450382 /nfs/dbraw/zinc/45/03/82/522450382.db2.gz UZNBZBFTDOKQGL-OAQYLSRUSA-N 2 2 432.565 1.760 50 0 IDAALP CCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@H]([NH2+]CCc1cccc(OC)c1)C2 ZINC000014742696 523609306 /nfs/dbraw/zinc/60/93/06/523609306.db2.gz DFSZRKNKTBTDFE-IBGZPJMESA-N 2 2 425.577 1.989 50 0 IDAALP COc1ccc(C[N@H+](C)CCn2nc(C)cc2C)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000022913404 524005036 /nfs/dbraw/zinc/00/50/36/524005036.db2.gz WAFCTJUMCHLRCJ-JOCHJYFZSA-N 2 2 445.608 1.628 50 0 IDAALP COc1ccc(C[N@@H+](C)CCn2nc(C)cc2C)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000022913404 524005040 /nfs/dbraw/zinc/00/50/40/524005040.db2.gz WAFCTJUMCHLRCJ-JOCHJYFZSA-N 2 2 445.608 1.628 50 0 IDAALP CSc1ncc(C[N@@H+]2CC[C@@H](N3CC[NH+](CCc4ccccc4)CC3)[C@H](O)C2)cn1 ZINC000020536562 526221906 /nfs/dbraw/zinc/22/19/06/526221906.db2.gz BSYOEFYJDIJEAD-FGZHOGPDSA-N 2 2 427.618 1.994 50 0 IDAALP CSc1ncc(C[N@H+]2CC[C@@H](N3CC[NH+](CCc4ccccc4)CC3)[C@H](O)C2)cn1 ZINC000020536562 526221912 /nfs/dbraw/zinc/22/19/12/526221912.db2.gz BSYOEFYJDIJEAD-FGZHOGPDSA-N 2 2 427.618 1.994 50 0 IDAALP COc1ccc(OC[C@@H](O)Cn2c3ccccc3n(CC[NH+]3CCOCC3)c2=[NH2+])cc1 ZINC000000789776 555556685 /nfs/dbraw/zinc/55/66/85/555556685.db2.gz WKGHVIIKCZFADN-SFHVURJKSA-N 2 2 426.517 1.703 50 0 IDAALP COc1cc(=O)n2c(c1C(=O)N1CC[NH+](C)CC1)CC[N@@H+](C/C=C/c1ccco1)CC2 ZINC000015068549 556494130 /nfs/dbraw/zinc/49/41/30/556494130.db2.gz OJCOJBFPUXDQSS-HWKANZROSA-N 2 2 426.517 1.409 50 0 IDAALP COc1cc(=O)n2c(c1C(=O)N1CC[NH+](C)CC1)CC[N@H+](C/C=C/c1ccco1)CC2 ZINC000015068549 556494133 /nfs/dbraw/zinc/49/41/33/556494133.db2.gz OJCOJBFPUXDQSS-HWKANZROSA-N 2 2 426.517 1.409 50 0 IDAALP COC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])NS(=O)(=O)c1c(C)c2c(c(C)c1C)OC(C)(C)C2 ZINC000015722216 556545369 /nfs/dbraw/zinc/54/53/69/556545369.db2.gz WAVIIAKQONVPGL-HNNXBMFYSA-N 2 2 440.566 1.409 50 0 IDAALP COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)cc1 ZINC000033318511 556561287 /nfs/dbraw/zinc/56/12/87/556561287.db2.gz RTMIXUIOGPHAJN-UHFFFAOYSA-N 2 2 446.577 1.056 50 0 IDAALP CCc1ccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)cc1 ZINC000033318527 556561414 /nfs/dbraw/zinc/56/14/14/556561414.db2.gz MMPDIPPDMAMFQZ-UHFFFAOYSA-N 2 2 444.605 1.610 50 0 IDAALP C[NH+]1CCN(S(=O)(=O)CC(=O)NC[C@@H](c2cccc(Cl)c2)[NH+]2CCCC2)CC1 ZINC000058420959 556787376 /nfs/dbraw/zinc/78/73/76/556787376.db2.gz RHLNOSPPWWLTLG-SFHVURJKSA-N 2 2 428.986 1.170 50 0 IDAALP COc1cccc(C[NH2+]Cc2ccc(OC)cc2OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019595670 556830604 /nfs/dbraw/zinc/83/06/04/556830604.db2.gz PQBRKQAMJHEHPJ-OAQYLSRUSA-N 2 2 429.561 1.981 50 0 IDAALP COc1cccc(C[NH2+]Cc2ccc(OC)cc2OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019595670 556830609 /nfs/dbraw/zinc/83/06/09/556830609.db2.gz PQBRKQAMJHEHPJ-OAQYLSRUSA-N 2 2 429.561 1.981 50 0 IDAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC([NH2+]CCc3ccncc3)CC2)cc1 ZINC000020109883 556984779 /nfs/dbraw/zinc/98/47/79/556984779.db2.gz SVODSUWIVJSYOU-UHFFFAOYSA-N 2 2 437.588 1.945 50 0 IDAALP Cc1cccc(C[NH+]2CCN(C(=O)C[NH2+][C@@H](c3nc(-c4nc[nH]n4)no3)C(C)C)CC2)c1 ZINC000097141117 556992565 /nfs/dbraw/zinc/99/25/65/556992565.db2.gz AFFWEWAEZWPDKM-LJQANCHMSA-N 2 2 438.536 1.794 50 0 IDAALP CC[N@H+](CCn1cccn1)Cc1ccc(OC)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000020255585 557003658 /nfs/dbraw/zinc/00/36/58/557003658.db2.gz YGBYOQRRTHSYDB-OAQYLSRUSA-N 2 2 431.581 1.401 50 0 IDAALP CC[N@@H+](CCn1cccn1)Cc1ccc(OC)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000020255585 557003663 /nfs/dbraw/zinc/00/36/63/557003663.db2.gz YGBYOQRRTHSYDB-OAQYLSRUSA-N 2 2 431.581 1.401 50 0 IDAALP CC[N@H+](CCn1cccn1)Cc1ccc(OC)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000020255585 557003666 /nfs/dbraw/zinc/00/36/66/557003666.db2.gz YGBYOQRRTHSYDB-OAQYLSRUSA-N 2 2 431.581 1.401 50 0 IDAALP CC[N@@H+](CCn1cccn1)Cc1ccc(OC)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000020255585 557003668 /nfs/dbraw/zinc/00/36/68/557003668.db2.gz YGBYOQRRTHSYDB-OAQYLSRUSA-N 2 2 431.581 1.401 50 0 IDAALP COc1ccc(C(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc[nH+]3)CC2)cc1OC ZINC000082230702 557061850 /nfs/dbraw/zinc/06/18/50/557061850.db2.gz JDQFSDASOUMZKA-UHFFFAOYSA-N 2 2 426.521 1.208 50 0 IDAALP COc1ccc(Cl)cc1C(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc[nH+]2)CC1 ZINC000082230726 557061898 /nfs/dbraw/zinc/06/18/98/557061898.db2.gz SVODHDMAPTVCGH-UHFFFAOYSA-N 2 2 430.940 1.853 50 0 IDAALP CC(C)(C)NC(=O)C[N@@H+]1CCCN(CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000023257953 557080268 /nfs/dbraw/zinc/08/02/68/557080268.db2.gz PPJJQUXEUAZYSN-UHFFFAOYSA-N 2 2 443.636 1.690 50 0 IDAALP CC(C)(C)NC(=O)C[N@H+]1CCCN(CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000023257953 557080272 /nfs/dbraw/zinc/08/02/72/557080272.db2.gz PPJJQUXEUAZYSN-UHFFFAOYSA-N 2 2 443.636 1.690 50 0 IDAALP CC(C)(C)NC(=O)CN1CCC[N@H+](CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000023257953 557080275 /nfs/dbraw/zinc/08/02/75/557080275.db2.gz PPJJQUXEUAZYSN-UHFFFAOYSA-N 2 2 443.636 1.690 50 0 IDAALP CC(C)(C)NC(=O)CN1CCC[N@@H+](CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000023257953 557080278 /nfs/dbraw/zinc/08/02/78/557080278.db2.gz PPJJQUXEUAZYSN-UHFFFAOYSA-N 2 2 443.636 1.690 50 0 IDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)c3ccc(Br)o3)CC2)[nH+]1 ZINC000015838386 568844511 /nfs/dbraw/zinc/84/45/11/568844511.db2.gz CADGIDANIOVKPB-UHFFFAOYSA-N 2 2 449.353 1.855 50 0 IDAALP CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cc[nH+]c4C)nc[nH+]3)CC2)cc1 ZINC000035598181 519731032 /nfs/dbraw/zinc/73/10/32/519731032.db2.gz RNGYBHBOJAOJMF-UHFFFAOYSA-N 2 2 441.517 1.440 50 0 IDAALP CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000020542393 520975320 /nfs/dbraw/zinc/97/53/20/520975320.db2.gz SDOKHPGIDUYGGF-QFIPXVFZSA-N 2 2 428.577 1.863 50 0 IDAALP CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000020542393 520975325 /nfs/dbraw/zinc/97/53/25/520975325.db2.gz SDOKHPGIDUYGGF-QFIPXVFZSA-N 2 2 428.577 1.863 50 0 IDAALP CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000012591836 520975375 /nfs/dbraw/zinc/97/53/75/520975375.db2.gz GQMNDSYKFDEZCZ-JOCHJYFZSA-N 2 2 437.544 1.520 50 0 IDAALP CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000012591836 520975383 /nfs/dbraw/zinc/97/53/83/520975383.db2.gz GQMNDSYKFDEZCZ-JOCHJYFZSA-N 2 2 437.544 1.520 50 0 IDAALP COc1ccc(C[NH2+]CCn2nc(C)cc2C)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000020774841 524071439 /nfs/dbraw/zinc/07/14/39/524071439.db2.gz ACELVJZVUAHBAC-NRFANRHFSA-N 2 2 431.581 1.285 50 0 IDAALP O=C(C[C@@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1)N1CCC([NH+]2CCSCC2)CC1 ZINC000012714140 527100099 /nfs/dbraw/zinc/10/00/99/527100099.db2.gz MCVBXLBLDUAMMQ-ZMTJCJBESA-N 2 2 442.629 1.930 50 0 IDAALP O=C(C[C@@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1)N1CCC([NH+]2CCSCC2)CC1 ZINC000012714140 527100104 /nfs/dbraw/zinc/10/01/04/527100104.db2.gz MCVBXLBLDUAMMQ-ZMTJCJBESA-N 2 2 442.629 1.930 50 0 IDAALP Cc1ccsc1C[N@@H+]1CCc2nc(N3CC[NH+](C)CC3)nc(N3CCOCC3)c2C1 ZINC000034755441 555900085 /nfs/dbraw/zinc/90/00/85/555900085.db2.gz GEKDMXHQOXWYBO-UHFFFAOYSA-N 2 2 428.606 1.993 50 0 IDAALP Cc1ccsc1C[N@H+]1CCc2nc(N3CC[NH+](C)CC3)nc(N3CCOCC3)c2C1 ZINC000034755441 555900087 /nfs/dbraw/zinc/90/00/87/555900087.db2.gz GEKDMXHQOXWYBO-UHFFFAOYSA-N 2 2 428.606 1.993 50 0 IDAALP CC(C)C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000014750403 556443333 /nfs/dbraw/zinc/44/33/33/556443333.db2.gz AZOCOIICLCZISW-RBUKOAKNSA-N 2 2 434.556 1.807 50 0 IDAALP CC(C)C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000014750403 556443337 /nfs/dbraw/zinc/44/33/37/556443337.db2.gz AZOCOIICLCZISW-RBUKOAKNSA-N 2 2 434.556 1.807 50 0 IDAALP O=C(c1nc2ccccn2c1C[N@@H+]1CCNC(=O)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000015072441 556497043 /nfs/dbraw/zinc/49/70/43/556497043.db2.gz JGSKJSSRIPDALJ-UHFFFAOYSA-N 2 2 438.576 1.747 50 0 IDAALP O=C(c1nc2ccccn2c1C[N@H+]1CCNC(=O)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000015072441 556497048 /nfs/dbraw/zinc/49/70/48/556497048.db2.gz JGSKJSSRIPDALJ-UHFFFAOYSA-N 2 2 438.576 1.747 50 0 IDAALP O=C(c1cn(CC[NH+]2CCCCC2)nn1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015075169 556498916 /nfs/dbraw/zinc/49/89/16/556498916.db2.gz IICFPVXTPYVEKF-UHFFFAOYSA-N 2 2 426.521 1.451 50 0 IDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)[nH+]1 ZINC000015671365 556542604 /nfs/dbraw/zinc/54/26/04/556542604.db2.gz RMBVNHOQTNWUJY-UHFFFAOYSA-N 2 2 434.541 1.187 50 0 IDAALP C[N@H+](CC[C@H]1CCCC[NH+]1C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000072305214 556550259 /nfs/dbraw/zinc/55/02/59/556550259.db2.gz QSRGEJLNSSSVCS-GOSISDBHSA-N 2 2 440.585 1.465 50 0 IDAALP C[N@@H+](CC[C@H]1CCCC[NH+]1C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000072305214 556550262 /nfs/dbraw/zinc/55/02/62/556550262.db2.gz QSRGEJLNSSSVCS-GOSISDBHSA-N 2 2 440.585 1.465 50 0 IDAALP C[NH+](CC[C@H]1CCCC[N@@H+]1C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000072305214 556550264 /nfs/dbraw/zinc/55/02/64/556550264.db2.gz QSRGEJLNSSSVCS-GOSISDBHSA-N 2 2 440.585 1.465 50 0 IDAALP C[NH+](CC[C@H]1CCCC[N@H+]1C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000072305214 556550267 /nfs/dbraw/zinc/55/02/67/556550267.db2.gz QSRGEJLNSSSVCS-GOSISDBHSA-N 2 2 440.585 1.465 50 0 IDAALP O=C(C[C@@H]1C(=O)NCC[N@H+]1CCCc1ccccc1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000019224184 556716564 /nfs/dbraw/zinc/71/65/64/556716564.db2.gz QQOTZYYOGIUPQS-HSZRJFAPSA-N 2 2 435.572 1.549 50 0 IDAALP O=C(C[C@@H]1C(=O)NCC[N@@H+]1CCCc1ccccc1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000019224184 556716565 /nfs/dbraw/zinc/71/65/65/556716565.db2.gz QQOTZYYOGIUPQS-HSZRJFAPSA-N 2 2 435.572 1.549 50 0 IDAALP COc1ccc(C[NH2+]CCSc2nccn2C)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000019226549 556716951 /nfs/dbraw/zinc/71/69/51/556716951.db2.gz PCBIYRVCSOVIAK-LJQANCHMSA-N 2 2 449.621 1.298 50 0 IDAALP CCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cc[nH+]c4C)nc[nH+]3)CC2)cc1 ZINC000067604745 556843957 /nfs/dbraw/zinc/84/39/57/556843957.db2.gz FMLWDICGKPBWBI-UHFFFAOYSA-N 2 2 428.518 1.880 50 0 IDAALP COc1cc(=O)n2c(c1C(=O)N1CC[NH+](C)CC1)CC[N@@H+](Cc1cc(F)ccc1F)CC2 ZINC000299762254 568755949 /nfs/dbraw/zinc/75/59/49/568755949.db2.gz STGNDQGXZYXBIA-UHFFFAOYSA-N 2 2 446.498 1.581 50 0 IDAALP COc1cc(=O)n2c(c1C(=O)N1CC[NH+](C)CC1)CC[N@H+](Cc1cc(F)ccc1F)CC2 ZINC000299762254 568755951 /nfs/dbraw/zinc/75/59/51/568755951.db2.gz STGNDQGXZYXBIA-UHFFFAOYSA-N 2 2 446.498 1.581 50 0 IDAALP C[NH+]1CCC([NH+]2CCN(C(=O)Cn3c4cccnc4n(-c4ccccc4)c3=O)CC2)CC1 ZINC000065202511 569115964 /nfs/dbraw/zinc/11/59/64/569115964.db2.gz LUUKKQQUDLDYQV-UHFFFAOYSA-N 2 2 434.544 1.426 50 0 IDAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)[nH+]1 ZINC000017012940 569170433 /nfs/dbraw/zinc/17/04/33/569170433.db2.gz DQANSMGKTNQIRP-UHFFFAOYSA-N 2 2 434.541 1.187 50 0 IDAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)[nH+]1 ZINC000017053064 569171955 /nfs/dbraw/zinc/17/19/55/569171955.db2.gz SUAAQDKFGCWXAW-UHFFFAOYSA-N 2 2 444.605 1.665 50 0 IDAALP CN1CC[NH+](CC2(C)CC[NH+](CC(=O)Nc3ccccc3SCC(N)=O)CC2)CC1 ZINC000096014163 569380403 /nfs/dbraw/zinc/38/04/03/569380403.db2.gz NLZLYAKHEQRVKC-UHFFFAOYSA-N 2 2 433.622 1.552 50 0 IDAALP C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)c2)CC1 ZINC000008704907 569470361 /nfs/dbraw/zinc/47/03/61/569470361.db2.gz VZIBQGWNCTZGOZ-FQEVSTJZSA-N 2 2 446.573 1.783 50 0 IDAALP CC1=[NH+]N(CC[NH+]2CCC(Cc3ccccc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 ZINC000010108815 569577912 /nfs/dbraw/zinc/57/79/12/569577912.db2.gz FJMHHMKVZARXJI-UHFFFAOYSA-N 2 2 449.559 1.584 50 0 IDAALP C[NH+](C)CCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000009829574 132241714 /nfs/dbraw/zinc/24/17/14/132241714.db2.gz YZXWWFJBVNDXAB-LJQANCHMSA-N 2 2 431.512 1.076 50 0 IDAALP CCn1cc(C(=O)NCC[NH+](CC)CC)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000001757038 132246622 /nfs/dbraw/zinc/24/66/22/132246622.db2.gz SVGJWOPKPTWULL-UHFFFAOYSA-N 2 2 431.556 1.984 50 0 IDAALP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@H+](C)CCn3cc[nH+]c3C)cc2OC)CC1 ZINC000020599673 521686567 /nfs/dbraw/zinc/68/65/67/521686567.db2.gz YNDSQSMWGQDOAR-QFIPXVFZSA-N 3 2 445.608 1.709 50 0 IDAALP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@@H+](C)CCn3cc[nH+]c3C)cc2OC)CC1 ZINC000020599673 521686569 /nfs/dbraw/zinc/68/65/69/521686569.db2.gz YNDSQSMWGQDOAR-QFIPXVFZSA-N 3 2 445.608 1.709 50 0 IDAALP COc1cc(C[NH2+]CCSc2n[nH]c(C)n2)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000012716450 522452502 /nfs/dbraw/zinc/45/25/02/522452502.db2.gz MVWLARKUDLOFHH-QGZVFWFLSA-N 2 2 437.566 1.076 50 0 IDAALP COc1cc(C[NH2+]CCSc2nnc(C)[nH]2)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000012716450 522452510 /nfs/dbraw/zinc/45/25/10/522452510.db2.gz MVWLARKUDLOFHH-QGZVFWFLSA-N 2 2 437.566 1.076 50 0 IDAALP O=C(CCCCCCCC(=O)NCCC[NH+]1CCOCC1)NCCC[NH+]1CCOCC1 ZINC000021487163 526422019 /nfs/dbraw/zinc/42/20/19/526422019.db2.gz SWBVCDCAZHAFHT-UHFFFAOYSA-N 2 2 440.629 1.394 50 0 IDAALP OCCN1CC[NH+](Cc2cccc(OC[C@H](O)C[N@@H+]3CCc4ccccc4C3)c2)CC1 ZINC000022851908 527554194 /nfs/dbraw/zinc/55/41/94/527554194.db2.gz ACRMZUVPFMGAPZ-XMMPIXPASA-N 2 2 425.573 1.595 50 0 IDAALP OCCN1CC[NH+](Cc2cccc(OC[C@H](O)C[N@H+]3CCc4ccccc4C3)c2)CC1 ZINC000022851908 527554199 /nfs/dbraw/zinc/55/41/99/527554199.db2.gz ACRMZUVPFMGAPZ-XMMPIXPASA-N 2 2 425.573 1.595 50 0 IDAALP O=C(NCC[NH+]1CCCC1)c1coc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000034684337 555819821 /nfs/dbraw/zinc/81/98/21/555819821.db2.gz AOGYHTJTGCCFDS-UHFFFAOYSA-N 2 2 441.532 1.547 50 0 IDAALP [NH3+]CCCC[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C1=O ZINC000014744211 556439972 /nfs/dbraw/zinc/43/99/72/556439972.db2.gz QDHSCEINYMDVIA-RBUKOAKNSA-N 2 2 430.940 1.166 50 0 IDAALP [NH3+]CCCC[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C1=O ZINC000014744211 556439974 /nfs/dbraw/zinc/43/99/74/556439974.db2.gz QDHSCEINYMDVIA-RBUKOAKNSA-N 2 2 430.940 1.166 50 0 IDAALP Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)cc1C ZINC000033318508 556560950 /nfs/dbraw/zinc/56/09/50/556560950.db2.gz ZGNGGXQMVLOFKN-UHFFFAOYSA-N 2 2 444.605 1.665 50 0 IDAALP CN1CC[NH+](Cc2ccc(-c3nc(CC(=O)NN4CC[NH+](C)CC4)cs3)cc2)CC1 ZINC000062048292 556767466 /nfs/dbraw/zinc/76/74/66/556767466.db2.gz HQMWWZHPIVLVTN-UHFFFAOYSA-N 2 2 428.606 1.379 50 0 IDAALP C[NH+]1CCN(c2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)[nH+]cn2)CC1 ZINC000072119315 556898563 /nfs/dbraw/zinc/89/85/63/556898563.db2.gz RISJQRDJTHFZEV-UHFFFAOYSA-N 2 2 425.493 1.311 50 0 IDAALP CCc1ccc(S(=O)(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)cc1 ZINC000024023292 557391484 /nfs/dbraw/zinc/39/14/84/557391484.db2.gz FGLYZJUTNJOLTL-UHFFFAOYSA-N 2 2 444.605 1.610 50 0 IDAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]CCc3cccnc3)cc2OC)CC1 ZINC000023374822 568613572 /nfs/dbraw/zinc/61/35/72/568613572.db2.gz DJTLUMCXBDFUKX-QFIPXVFZSA-N 2 2 428.577 1.800 50 0 IDAALP Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)cc1 ZINC000015671361 568803008 /nfs/dbraw/zinc/80/30/08/568803008.db2.gz IYHSXKABTJHLHC-UHFFFAOYSA-N 2 2 430.578 1.356 50 0 IDAALP CC(C)[C@@H](O)C[N@@H+]1CCO[C@@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000169680479 568991660 /nfs/dbraw/zinc/99/16/60/568991660.db2.gz NNRXMCVLIFZRRB-YADHBBJMSA-N 2 2 437.556 1.318 50 0 IDAALP CC(C)[C@@H](O)C[N@H+]1CCO[C@@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000169680479 568991661 /nfs/dbraw/zinc/99/16/61/568991661.db2.gz NNRXMCVLIFZRRB-YADHBBJMSA-N 2 2 437.556 1.318 50 0 IDAALP Cc1nc(N2CC[NH+](C[C@H](O)CN3CCOCC3)CC2)c(Cc2ccccc2)c(C)[nH+]1 ZINC000036340441 569078674 /nfs/dbraw/zinc/07/86/74/569078674.db2.gz INHRSOUVDFZILH-QFIPXVFZSA-N 2 2 425.577 1.499 50 0 IDAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(C(=O)c3ccc(Br)o3)CC2)[nH+]1 ZINC000017012400 569170718 /nfs/dbraw/zinc/17/07/18/569170718.db2.gz BTYFUJPLCOCFSK-UHFFFAOYSA-N 2 2 449.353 1.855 50 0 IDAALP CC(C)(C)NC(=O)C[N@@H+]1CCCN(CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)CC1 ZINC000022805538 518726082 /nfs/dbraw/zinc/72/60/82/518726082.db2.gz HDOGHXRQMYDMFC-UHFFFAOYSA-N 2 2 445.608 1.380 50 0 IDAALP CC(C)(C)NC(=O)C[N@H+]1CCCN(CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)CC1 ZINC000022805538 518726093 /nfs/dbraw/zinc/72/60/93/518726093.db2.gz HDOGHXRQMYDMFC-UHFFFAOYSA-N 2 2 445.608 1.380 50 0 IDAALP CCOC(=O)C1CC[NH+](Cc2cccc(OC[C@H](O)C[NH+]3CCN(CC)CC3)c2)CC1 ZINC000020535150 520577340 /nfs/dbraw/zinc/57/73/40/520577340.db2.gz AMJBBQVULPPKGC-JOCHJYFZSA-N 2 2 433.593 1.839 50 0 IDAALP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[NH+]3CCC(C(=O)OC)CC3)cc2OC)CC1 ZINC000020599165 521687186 /nfs/dbraw/zinc/68/71/86/521687186.db2.gz FOQQJKDZYAKBBX-NRFANRHFSA-N 2 2 449.592 1.457 50 0 IDAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[NH+]3CCC(C(=O)OC)CC3)cc2OC)CC1 ZINC000020599165 521687191 /nfs/dbraw/zinc/68/71/91/521687191.db2.gz FOQQJKDZYAKBBX-NRFANRHFSA-N 2 2 449.592 1.457 50 0 IDAALP CC[NH+]1CCN(c2ccc(NC(=O)CN3CC[NH+](CC(=O)N4CCCC4)CC3)cc2)CC1 ZINC000022804212 521698318 /nfs/dbraw/zinc/69/83/18/521698318.db2.gz PRBQOJABGVVBDM-UHFFFAOYSA-N 2 2 442.608 1.007 50 0 IDAALP COc1ccc(C[N@H+](C)Cc2cn(C)nc2C)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000022852367 524007534 /nfs/dbraw/zinc/00/75/34/524007534.db2.gz PVSIIODDEZABEJ-NRFANRHFSA-N 2 2 431.581 1.356 50 0 IDAALP COc1ccc(C[N@@H+](C)Cc2cn(C)nc2C)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000022852367 524007538 /nfs/dbraw/zinc/00/75/38/524007538.db2.gz PVSIIODDEZABEJ-NRFANRHFSA-N 2 2 431.581 1.356 50 0 IDAALP COc1ccc(C[N@H+](C)Cc2cn(C)nc2C)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000022852367 524007540 /nfs/dbraw/zinc/00/75/40/524007540.db2.gz PVSIIODDEZABEJ-NRFANRHFSA-N 2 2 431.581 1.356 50 0 IDAALP COc1ccc(C[N@@H+](C)Cc2cn(C)nc2C)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000022852367 524007544 /nfs/dbraw/zinc/00/75/44/524007544.db2.gz PVSIIODDEZABEJ-NRFANRHFSA-N 2 2 431.581 1.356 50 0 IDAALP COc1ccc(NC(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)cc1 ZINC000021795700 524551056 /nfs/dbraw/zinc/55/10/56/524551056.db2.gz MZXQYJBFFGCYPU-UHFFFAOYSA-N 2 2 425.537 1.900 50 0 IDAALP COc1ccc(OC[C@H](O)Cn2c3ccccc3n(CC[NH+]3CCOCC3)c2=[NH2+])cc1 ZINC000000789774 555556755 /nfs/dbraw/zinc/55/67/55/555556755.db2.gz WKGHVIIKCZFADN-GOSISDBHSA-N 2 2 426.517 1.703 50 0 IDAALP COc1cc(C[NH2+]CCCOc2cccnc2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000011821856 556363194 /nfs/dbraw/zinc/36/31/94/556363194.db2.gz UMYLDWSMEGVETJ-FQEVSTJZSA-N 2 2 431.533 1.721 50 0 IDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)[nH+]1 ZINC000015671366 556542638 /nfs/dbraw/zinc/54/26/38/556542638.db2.gz NTEUENPEQXDYKM-UHFFFAOYSA-N 2 2 434.541 1.187 50 0 IDAALP CC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH+]1CCC(C(=O)NCCC[NH+]2CCCC2)CC1 ZINC000032928704 556656897 /nfs/dbraw/zinc/65/68/97/556656897.db2.gz RBTVMDNQUXVFOH-QHCPKHFHSA-N 2 2 442.604 1.617 50 0 IDAALP Cc1cccc(C[NH+]2CCC([NH+]3CCC(C(=O)N[C@H]4CCCCNC4=O)CC3)CC2)n1 ZINC000055271363 556739292 /nfs/dbraw/zinc/73/92/92/556739292.db2.gz WISKSLMCAISEDB-QFIPXVFZSA-N 2 2 427.593 1.851 50 0 IDAALP CC[NH+]1CCN(c2ncnc3sc(C(=O)NCCC[NH+]4CCOCC4)c(C)c32)CC1 ZINC000033048332 556744490 /nfs/dbraw/zinc/74/44/90/556744490.db2.gz ZGYXQUXWBBISAQ-UHFFFAOYSA-N 2 2 432.594 1.594 50 0 IDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)[nH+]1 ZINC000067612404 556844033 /nfs/dbraw/zinc/84/40/33/556844033.db2.gz ZBXJQPXSCLSKAE-UHFFFAOYSA-N 2 2 433.560 1.909 50 0 IDAALP COc1ccc(C[NH2+]CCn2nc(C)cc2C)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019744163 556889895 /nfs/dbraw/zinc/88/98/95/556889895.db2.gz QFAYCDHIUXSUEM-OAQYLSRUSA-N 2 2 431.581 1.285 50 0 IDAALP CC[NH+]1CCN(C(=O)c2cnn3c2n(C)c2c(c3=O)C[N@@H+](Cc3ccccc3)CC2)CC1 ZINC000064836040 568969191 /nfs/dbraw/zinc/96/91/91/568969191.db2.gz AYPOXHNVXBXZJW-UHFFFAOYSA-N 2 2 434.544 1.369 50 0 IDAALP CC[NH+]1CCN(C(=O)c2cnn3c2n(C)c2c(c3=O)C[N@H+](Cc3ccccc3)CC2)CC1 ZINC000064836040 568969192 /nfs/dbraw/zinc/96/91/92/568969192.db2.gz AYPOXHNVXBXZJW-UHFFFAOYSA-N 2 2 434.544 1.369 50 0 IDAALP COc1cccc(C(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)c1OC ZINC000017012517 569170593 /nfs/dbraw/zinc/17/05/93/569170593.db2.gz UYUMVEMDKPHNJR-UHFFFAOYSA-N 2 2 440.548 1.516 50 0 IDAALP CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000012591831 520976202 /nfs/dbraw/zinc/97/62/02/520976202.db2.gz GQMNDSYKFDEZCZ-QFIPXVFZSA-N 2 2 437.544 1.520 50 0 IDAALP CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000012591831 520976206 /nfs/dbraw/zinc/97/62/06/520976206.db2.gz GQMNDSYKFDEZCZ-QFIPXVFZSA-N 2 2 437.544 1.520 50 0 IDAALP CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCC1CC[NH+](CCOC)CC1 ZINC000012437916 521483649 /nfs/dbraw/zinc/48/36/49/521483649.db2.gz CFAALYRLKUWKDB-OAQYLSRUSA-N 2 2 446.592 1.250 50 0 IDAALP CCOc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCC1CC[NH+](CCOC)CC1 ZINC000012437916 521483656 /nfs/dbraw/zinc/48/36/56/521483656.db2.gz CFAALYRLKUWKDB-OAQYLSRUSA-N 2 2 446.592 1.250 50 0 IDAALP CC[NH+]1CCN(CCCNC(=O)C[C@H](C(=O)N2CCc3ccccc32)n2cc[nH+]c2)CC1 ZINC000020682820 521680443 /nfs/dbraw/zinc/68/04/43/521680443.db2.gz FXDQPFGHMHSQRA-JOCHJYFZSA-N 2 2 438.576 1.547 50 0 IDAALP COc1cc(C[NH2+]CCSc2n[nH]c(C)n2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000012716445 522452585 /nfs/dbraw/zinc/45/25/85/522452585.db2.gz MVWLARKUDLOFHH-KRWDZBQOSA-N 2 2 437.566 1.076 50 0 IDAALP COc1cc(C[NH2+]CCSc2nnc(C)[nH]2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000012716445 522452594 /nfs/dbraw/zinc/45/25/94/522452594.db2.gz MVWLARKUDLOFHH-KRWDZBQOSA-N 2 2 437.566 1.076 50 0 IDAALP COC(=O)C1CC[NH+](Cc2ccc(OC)cc2OC[C@H](O)CN2CC[NH+](C)CC2)CC1 ZINC000020601677 522914243 /nfs/dbraw/zinc/91/42/43/522914243.db2.gz VKUHLFXXVQVIIK-HXUWFJFHSA-N 2 2 435.565 1.067 50 0 IDAALP COC(=O)C1CC[NH+](Cc2ccc(OC)cc2OC[C@H](O)C[NH+]2CCN(C)CC2)CC1 ZINC000020601677 522914257 /nfs/dbraw/zinc/91/42/57/522914257.db2.gz VKUHLFXXVQVIIK-HXUWFJFHSA-N 2 2 435.565 1.067 50 0 IDAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1ccccc1)CC2 ZINC000014990723 556474736 /nfs/dbraw/zinc/47/47/36/556474736.db2.gz MVCXRYONEMEFDN-UHFFFAOYSA-N 2 2 435.528 1.932 50 0 IDAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1ccccc1)CC2 ZINC000014990723 556474739 /nfs/dbraw/zinc/47/47/39/556474739.db2.gz MVCXRYONEMEFDN-UHFFFAOYSA-N 2 2 435.528 1.932 50 0 IDAALP COc1cc(C[NH2+][C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)ccc1OCC(F)(F)F ZINC000072294580 556512448 /nfs/dbraw/zinc/51/24/48/556512448.db2.gz NQUGBSUPDCQWAD-MRXNPFEDSA-N 2 2 431.455 1.659 50 0 IDAALP CCc1ccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc[nH+]3)CC2)cc1 ZINC000072115956 556897765 /nfs/dbraw/zinc/89/77/65/556897765.db2.gz AIXJVCYOXLCSLM-UHFFFAOYSA-N 2 2 430.578 1.302 50 0 IDAALP C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCC3)ccc2Cl)CC1 ZINC000072139282 556899279 /nfs/dbraw/zinc/89/92/79/556899279.db2.gz QIJUVAYKTBIYNY-UHFFFAOYSA-N 2 2 428.986 1.492 50 0 IDAALP COC(=O)C1CC[NH+](Cc2ccc(OC)c(OC[C@@H](O)CN3CC[NH+](C)CC3)c2)CC1 ZINC000019838718 556928725 /nfs/dbraw/zinc/92/87/25/556928725.db2.gz ALFXGPHPBGLQEG-FQEVSTJZSA-N 2 2 435.565 1.067 50 0 IDAALP COC(=O)C1CC[NH+](Cc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCN(C)CC3)c2)CC1 ZINC000019838718 556928727 /nfs/dbraw/zinc/92/87/27/556928727.db2.gz ALFXGPHPBGLQEG-FQEVSTJZSA-N 2 2 435.565 1.067 50 0 IDAALP O=C(C1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024987908 557186840 /nfs/dbraw/zinc/18/68/40/557186840.db2.gz SGVGFHVWWJFVDV-NRFANRHFSA-N 2 2 447.601 1.165 50 0 IDAALP O=C(CC[N@@H+]1CC[C@H](OCC[NH+]2CCOCC2)C1)N1CCN(c2ccc(F)cc2)CC1 ZINC000084405206 568797767 /nfs/dbraw/zinc/79/77/67/568797767.db2.gz MFZUDWACRXNDDO-QFIPXVFZSA-N 2 2 434.556 1.288 50 0 IDAALP O=C(CC[N@H+]1CC[C@H](OCC[NH+]2CCOCC2)C1)N1CCN(c2ccc(F)cc2)CC1 ZINC000084405206 568797770 /nfs/dbraw/zinc/79/77/70/568797770.db2.gz MFZUDWACRXNDDO-QFIPXVFZSA-N 2 2 434.556 1.288 50 0 IDAALP CCn1cc[nH+]c1-c1cccc(NC(=O)C(=O)Nc2cnn(C[C@@H](O)C[NH+](C)C)c2)c1 ZINC000089310040 568920829 /nfs/dbraw/zinc/92/08/29/568920829.db2.gz DWIUATIYFVBHIN-SFHVURJKSA-N 2 2 425.493 1.266 50 0 IDAALP Cn1c2cc(C(=O)NCC[NH+]3CCC([NH+]4CCCCC4)CC3)ccc2n2nccc2c1=O ZINC000065270663 569127570 /nfs/dbraw/zinc/12/75/70/569127570.db2.gz ICLFXGYISAIOHD-UHFFFAOYSA-N 2 2 436.560 1.866 50 0 IDAALP Cn1c(C[NH+]2CCSCC2)cc(=O)c(O)c1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000079479355 569330889 /nfs/dbraw/zinc/33/08/89/569330889.db2.gz NTHJGXMTXUWXGF-UHFFFAOYSA-N 2 2 428.602 1.958 50 0 IDAALP COc1ccc(C)cc1NC(=O)CNC(=O)C[N@@H+]1CCC[C@H](CN2CC[NH+](C)CC2)C1 ZINC000095446742 569367344 /nfs/dbraw/zinc/36/73/44/569367344.db2.gz DVFAGKDCLXXONQ-LJQANCHMSA-N 2 2 431.581 1.018 50 0 IDAALP COc1ccc(C)cc1NC(=O)CNC(=O)C[N@H+]1CCC[C@H](CN2CC[NH+](C)CC2)C1 ZINC000095446742 569367345 /nfs/dbraw/zinc/36/73/45/569367345.db2.gz DVFAGKDCLXXONQ-LJQANCHMSA-N 2 2 431.581 1.018 50 0 IDAALP Cc1ccc(Cn2c(=O)c3c(nc4n3CC(C)=[NH+]N4CC[NH+]3CCCCC3)n(C)c2=O)cc1 ZINC000008704597 569470319 /nfs/dbraw/zinc/47/03/19/569470319.db2.gz MILXWBQHFXYWLS-UHFFFAOYSA-N 2 2 449.559 1.935 50 0 IDAALP CC1=[NH+]N(CC[NH+]2CCCCC2)c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C1 ZINC000009421556 569532797 /nfs/dbraw/zinc/53/27/97/569532797.db2.gz SJFYEIFRIITFGY-UHFFFAOYSA-N 2 2 435.532 1.627 50 0 IDAALP CC(C)(CN1CC[C@@H]([NH+]2CCN(c3ccccc3F)CC2)[C@H](O)C1)C[NH+]1CCOCC1 ZINC000020454496 519232807 /nfs/dbraw/zinc/23/28/07/519232807.db2.gz FYZRPMZFJHEGDI-DHIUTWEWSA-N 2 2 434.600 1.741 50 0 IDAALP CC[N@@H+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1C[NH+](Cc1ccncc1)CC2 ZINC000020601222 521639999 /nfs/dbraw/zinc/63/99/99/521639999.db2.gz OHZSCKLVRPQPSU-LJQANCHMSA-N 2 2 426.565 1.697 50 0 IDAALP CC[N@H+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1C[NH+](Cc1ccncc1)CC2 ZINC000020601222 521640000 /nfs/dbraw/zinc/64/00/00/521640000.db2.gz OHZSCKLVRPQPSU-LJQANCHMSA-N 2 2 426.565 1.697 50 0 IDAALP CC[NH+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1C[N@H+](Cc1ccncc1)CC2 ZINC000020601222 521640001 /nfs/dbraw/zinc/64/00/01/521640001.db2.gz OHZSCKLVRPQPSU-LJQANCHMSA-N 2 2 426.565 1.697 50 0 IDAALP CC[NH+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1C[N@@H+](Cc1ccncc1)CC2 ZINC000020601222 521640002 /nfs/dbraw/zinc/64/00/02/521640002.db2.gz OHZSCKLVRPQPSU-LJQANCHMSA-N 2 2 426.565 1.697 50 0 IDAALP C[N@H+](C[C@H]1COCCO1)C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000012242913 523148545 /nfs/dbraw/zinc/14/85/45/523148545.db2.gz FVABLYDUVCPVPP-QHCPKHFHSA-N 2 2 446.592 1.065 50 0 IDAALP C[N@@H+](C[C@H]1COCCO1)C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000012242913 523148552 /nfs/dbraw/zinc/14/85/52/523148552.db2.gz FVABLYDUVCPVPP-QHCPKHFHSA-N 2 2 446.592 1.065 50 0 IDAALP Cc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCC2([NH+]3CCOCC3)CCCC2)cc1 ZINC000012387121 524460347 /nfs/dbraw/zinc/46/03/47/524460347.db2.gz PRDGBWBJSGHWGW-OAQYLSRUSA-N 2 2 428.577 1.447 50 0 IDAALP Cc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCC2([NH+]3CCOCC3)CCCC2)cc1 ZINC000012387121 524460358 /nfs/dbraw/zinc/46/03/58/524460358.db2.gz PRDGBWBJSGHWGW-OAQYLSRUSA-N 2 2 428.577 1.447 50 0 IDAALP CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCC4)CC3)co2)CC1 ZINC000034677818 555795958 /nfs/dbraw/zinc/79/59/58/555795958.db2.gz AELDAYYWMZUAJB-FQEVSTJZSA-N 2 2 433.597 1.654 50 0 IDAALP COc1cccc(C[N@@H+]2CCc3nc(N4CC[NH+](C)CC4)nc(N4CCOCC4)c3C2)c1 ZINC000034755471 555900469 /nfs/dbraw/zinc/90/04/69/555900469.db2.gz MQDQOLIRZOMPRI-UHFFFAOYSA-N 2 2 438.576 1.632 50 0 IDAALP COc1cccc(C[N@H+]2CCc3nc(N4CC[NH+](C)CC4)nc(N4CCOCC4)c3C2)c1 ZINC000034755471 555900470 /nfs/dbraw/zinc/90/04/70/555900470.db2.gz MQDQOLIRZOMPRI-UHFFFAOYSA-N 2 2 438.576 1.632 50 0 IDAALP CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(CC[NH+]4CCOCC4)CC3)C2=O)cc1 ZINC000009933876 556317209 /nfs/dbraw/zinc/31/72/09/556317209.db2.gz CFRCRZRCYHKJSS-OAQYLSRUSA-N 2 2 443.544 1.930 50 0 IDAALP CCN1CC[NH+](C[C@H](O)COc2ccc(CN3CC[NH+](C(C)C)CC3)cc2OC)CC1 ZINC000019229001 556717895 /nfs/dbraw/zinc/71/78/95/556717895.db2.gz YNXLMDDDJGOXTG-QFIPXVFZSA-N 2 2 434.625 1.598 50 0 IDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)[nH+]1 ZINC000065364059 556835474 /nfs/dbraw/zinc/83/54/74/556835474.db2.gz YZYDYGVKBZWXPC-UHFFFAOYSA-N 2 2 430.578 1.189 50 0 IDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)[nH+]1 ZINC000067604436 556843587 /nfs/dbraw/zinc/84/35/87/556843587.db2.gz XEAVJEOTIUHUSN-UHFFFAOYSA-N 2 2 439.520 1.620 50 0 IDAALP CCN1CC[NH+](C[C@H](O)COc2ccc(CN(C)CC[NH+](CC)CC)cc2OC)CC1 ZINC000022920228 557046887 /nfs/dbraw/zinc/04/68/87/557046887.db2.gz IKIGHFYMUFITQU-QFIPXVFZSA-N 2 2 436.641 1.846 50 0 IDAALP O=C1C[C@@H]([NH+]2CCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH+]3CCCCC3)C2=O)cc1 ZINC000018021982 557227365 /nfs/dbraw/zinc/22/73/65/557227365.db2.gz GEUXJOUPTCNTDK-WOJBJXKFSA-N 2 2 438.528 1.922 50 0 IDAALP COc1ccccc1OC[C@H](O)Cn1c2ccccc2n(CC[NH+]2CCOCC2)c1=[NH2+] ZINC000000809650 557228854 /nfs/dbraw/zinc/22/88/54/557228854.db2.gz DOXBCNGHOKZNIB-GOSISDBHSA-N 2 2 426.517 1.703 50 0 IDAALP O=C1C[C@@H]([NH+]2CCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH+]3CCCCC3)C2=O)cc1 ZINC000104658898 557457284 /nfs/dbraw/zinc/45/72/84/557457284.db2.gz GEUXJOUPTCNTDK-BGYRXZFFSA-N 2 2 438.528 1.922 50 0 IDAALP CC[N@H+](Cc1cnn(C)c1)Cc1ccc(OC)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000023374688 568613599 /nfs/dbraw/zinc/61/35/99/568613599.db2.gz ZRBZGPMUSPYRGV-NRFANRHFSA-N 2 2 431.581 1.438 50 0 IDAALP CC[N@@H+](Cc1cnn(C)c1)Cc1ccc(OC)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000023374688 568613600 /nfs/dbraw/zinc/61/36/00/568613600.db2.gz ZRBZGPMUSPYRGV-NRFANRHFSA-N 2 2 431.581 1.438 50 0 IDAALP CC[N@H+](Cc1cnn(C)c1)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000023374688 568613601 /nfs/dbraw/zinc/61/36/01/568613601.db2.gz ZRBZGPMUSPYRGV-NRFANRHFSA-N 2 2 431.581 1.438 50 0 IDAALP CC[N@@H+](Cc1cnn(C)c1)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000023374688 568613602 /nfs/dbraw/zinc/61/36/02/568613602.db2.gz ZRBZGPMUSPYRGV-NRFANRHFSA-N 2 2 431.581 1.438 50 0 IDAALP O=C(CC[N@@H+]1CC[C@@H](OCC[NH+]2CCOCC2)C1)N1CCN(c2ccc(F)cc2)CC1 ZINC000084405211 568797699 /nfs/dbraw/zinc/79/76/99/568797699.db2.gz MFZUDWACRXNDDO-JOCHJYFZSA-N 2 2 434.556 1.288 50 0 IDAALP O=C(CC[N@H+]1CC[C@@H](OCC[NH+]2CCOCC2)C1)N1CCN(c2ccc(F)cc2)CC1 ZINC000084405211 568797702 /nfs/dbraw/zinc/79/77/02/568797702.db2.gz MFZUDWACRXNDDO-JOCHJYFZSA-N 2 2 434.556 1.288 50 0 IDAALP CC[NH+]1CCN(C(=O)Cn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)CC1 ZINC000065295443 569131474 /nfs/dbraw/zinc/13/14/74/569131474.db2.gz BNNJJLUNJTZKPV-UHFFFAOYSA-N 2 2 434.548 1.317 50 0 IDAALP C[C@H](C(=O)Nc1cccc(Br)c1)[NH+]1CCC(O)(C[NH+]2CCOCC2)CC1 ZINC000095459754 569369469 /nfs/dbraw/zinc/36/94/69/569369469.db2.gz XDXOJUVIELCBEH-OAHLLOKOSA-N 2 2 426.355 1.935 50 0 IDAALP COc1ccc([C@H](CNC(=O)Nc2ccnc(C(=O)N3CC[NH+](C)CC3)c2)[NH+](C)C)cc1 ZINC000095996385 569378838 /nfs/dbraw/zinc/37/88/38/569378838.db2.gz HMFVWVVXOFSTFP-NRFANRHFSA-N 2 2 440.548 1.902 50 0 IDAALP C[NH+](C)CCNC(=O)c1coc(CN(CC[NH+]2CCOCC2)Cc2ccccc2Cl)n1 ZINC000096280103 569389527 /nfs/dbraw/zinc/38/95/27/569389527.db2.gz WAUYTHXYGOPWMN-UHFFFAOYSA-N 2 2 449.983 1.954 50 0 IDAALP Cc1ccccc1Cn1c(=O)c2c(nc3n2CC(C)=[NH+]N3CC[NH+]2CCCCC2)n(C)c1=O ZINC000008706202 569470467 /nfs/dbraw/zinc/47/04/67/569470467.db2.gz YKAGEGKTTGJFMZ-UHFFFAOYSA-N 2 2 449.559 1.935 50 0 IDAALP CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)[C@H]2CCCCC[N@H+]2C)CCO3)CC1 ZINC000012131399 519586387 /nfs/dbraw/zinc/58/63/87/519586387.db2.gz URUGAWOKNYAXSX-JOCHJYFZSA-N 2 2 428.577 1.946 50 0 IDAALP CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)[C@H]2CCCCC[N@@H+]2C)CCO3)CC1 ZINC000012131399 519586393 /nfs/dbraw/zinc/58/63/93/519586393.db2.gz URUGAWOKNYAXSX-JOCHJYFZSA-N 2 2 428.577 1.946 50 0 IDAALP CC[NH+]1CCN(CCCNC(=O)C[C@@H](C(=O)N2CCc3ccccc32)n2cc[nH+]c2)CC1 ZINC000020682814 521679476 /nfs/dbraw/zinc/67/94/76/521679476.db2.gz FXDQPFGHMHSQRA-QFIPXVFZSA-N 2 2 438.576 1.547 50 0 IDAALP COc1cc(C[NH2+]CCCn2nc(C)cc2C)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000012748653 522449833 /nfs/dbraw/zinc/44/98/33/522449833.db2.gz UZNBZBFTDOKQGL-NRFANRHFSA-N 2 2 432.565 1.760 50 0 IDAALP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[N@H+](C)Cc3nonc3C)cc2)CC1 ZINC000012713156 522914727 /nfs/dbraw/zinc/91/47/27/522914727.db2.gz RAFUUWCFCHZFPP-IBGZPJMESA-N 2 2 432.521 1.635 50 0 IDAALP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[N@@H+](C)Cc3nonc3C)cc2)CC1 ZINC000012713156 522914740 /nfs/dbraw/zinc/91/47/40/522914740.db2.gz RAFUUWCFCHZFPP-IBGZPJMESA-N 2 2 432.521 1.635 50 0 IDAALP O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000022786049 526769753 /nfs/dbraw/zinc/76/97/53/526769753.db2.gz XBVGHZWGDSPXRE-UHFFFAOYSA-N 2 2 427.593 1.007 50 0 IDAALP Cc1onc2c1c(C)nn(CC(=O)NCCC[NH+]1CCC([NH+]3CCCCC3)CC1)c2=O ZINC000035397053 526858251 /nfs/dbraw/zinc/85/82/51/526858251.db2.gz JVEGZANLECRKDB-UHFFFAOYSA-N 2 2 430.553 1.458 50 0 IDAALP O=C(C[C@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1)N1CCC([NH+]2CCSCC2)CC1 ZINC000012714137 527151725 /nfs/dbraw/zinc/15/17/25/527151725.db2.gz MCVBXLBLDUAMMQ-SNXGKTBFSA-N 2 2 442.629 1.930 50 0 IDAALP O=C(C[C@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1)N1CCC([NH+]2CCSCC2)CC1 ZINC000012714137 527151731 /nfs/dbraw/zinc/15/17/31/527151731.db2.gz MCVBXLBLDUAMMQ-SNXGKTBFSA-N 2 2 442.629 1.930 50 0 IDAALP COc1cc(C[NH2+]CCCOc2cccnc2)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000011821857 556363327 /nfs/dbraw/zinc/36/33/27/556363327.db2.gz UMYLDWSMEGVETJ-HXUWFJFHSA-N 2 2 431.533 1.721 50 0 IDAALP Cc1cnc(C[NH2+]C2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)cn1 ZINC000015009108 556482839 /nfs/dbraw/zinc/48/28/39/556482839.db2.gz WMUKXJHBGHUQGA-UHFFFAOYSA-N 2 2 438.576 1.606 50 0 IDAALP O=C1CCCN1CCC1CC[NH+](Cc2cccc(OC[C@H](O)C[NH+]3CCOCC3)c2)CC1 ZINC000015075044 556498794 /nfs/dbraw/zinc/49/87/94/556498794.db2.gz PBYDAEWXAJEXRW-HSZRJFAPSA-N 2 2 445.604 1.983 50 0 IDAALP C[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccccc3)c2)CC1 ZINC000033033006 556713517 /nfs/dbraw/zinc/71/35/17/556713517.db2.gz BLGUXWJTXQLFBK-UHFFFAOYSA-N 2 2 443.573 1.285 50 0 IDAALP COc1ccc(C[NH2+]CCSc2nccn2C)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000019226545 556717068 /nfs/dbraw/zinc/71/70/68/556717068.db2.gz PCBIYRVCSOVIAK-IBGZPJMESA-N 2 2 449.621 1.298 50 0 IDAALP Cc1ccc(F)cc1S(=O)(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc(C)[nH+]2)CC1 ZINC000067614279 556844696 /nfs/dbraw/zinc/84/46/96/556844696.db2.gz BVLGFXQOUCWYSI-UHFFFAOYSA-N 2 2 448.568 1.495 50 0 IDAALP Cc1ccc(F)cc1S(=O)(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc[nH+]2)CC1 ZINC000072437321 556972616 /nfs/dbraw/zinc/97/26/16/556972616.db2.gz RMISRMBNEVWZNP-UHFFFAOYSA-N 2 2 434.541 1.187 50 0 IDAALP Cc1cc(C)c(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc[nH+]3)CC2)cc1C ZINC000072437859 556973053 /nfs/dbraw/zinc/97/30/53/556973053.db2.gz VPDAYDVUDVZLGY-UHFFFAOYSA-N 2 2 444.605 1.665 50 0 IDAALP Cc1cccc(C[NH+]2CCN(C(=O)C[NH2+][C@H](c3nc(-c4nc[nH]n4)no3)C(C)C)CC2)c1 ZINC000097141119 556992484 /nfs/dbraw/zinc/99/24/84/556992484.db2.gz AFFWEWAEZWPDKM-IBGZPJMESA-N 2 2 438.536 1.794 50 0 IDAALP CC[N@H+](Cc1cnn(C)c1)Cc1ccc(OC)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000020166973 556994103 /nfs/dbraw/zinc/99/41/03/556994103.db2.gz HOOGRPXJWAGDMT-OAQYLSRUSA-N 2 2 431.581 1.438 50 0 IDAALP CC[N@@H+](Cc1cnn(C)c1)Cc1ccc(OC)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000020166973 556994104 /nfs/dbraw/zinc/99/41/04/556994104.db2.gz HOOGRPXJWAGDMT-OAQYLSRUSA-N 2 2 431.581 1.438 50 0 IDAALP CC[N@H+](Cc1cnn(C)c1)Cc1ccc(OC)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000020166973 556994105 /nfs/dbraw/zinc/99/41/05/556994105.db2.gz HOOGRPXJWAGDMT-OAQYLSRUSA-N 2 2 431.581 1.438 50 0 IDAALP CC[N@@H+](Cc1cnn(C)c1)Cc1ccc(OC)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000020166973 556994106 /nfs/dbraw/zinc/99/41/06/556994106.db2.gz HOOGRPXJWAGDMT-OAQYLSRUSA-N 2 2 431.581 1.438 50 0 IDAALP COc1cc(C[NH+]2CCN(Cc3nccn3C)CC2)ccc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000020204568 556997947 /nfs/dbraw/zinc/99/79/47/556997947.db2.gz QTYPMICCGLLLBA-OAQYLSRUSA-N 2 2 445.608 1.826 50 0 IDAALP COc1cc(C[NH+]2CCN(Cc3nccn3C)CC2)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000020204568 556997949 /nfs/dbraw/zinc/99/79/49/556997949.db2.gz QTYPMICCGLLLBA-OAQYLSRUSA-N 2 2 445.608 1.826 50 0 IDAALP Cc1nc(C)n(CCNC(=O)[C@@H]2CCC[N@@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)n1 ZINC000082120876 557058871 /nfs/dbraw/zinc/05/88/71/557058871.db2.gz TTXLBVZMFFSMNE-OAQYLSRUSA-N 2 2 425.581 1.783 50 0 IDAALP Cc1nc(C)n(CCNC(=O)[C@@H]2CCC[N@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)n1 ZINC000082120876 557058877 /nfs/dbraw/zinc/05/88/77/557058877.db2.gz TTXLBVZMFFSMNE-OAQYLSRUSA-N 2 2 425.581 1.783 50 0 IDAALP C[NH+]1CCN(C(=O)C2CC[NH+](Cn3c(=O)oc4cc(Br)ccc43)CC2)CC1 ZINC000048301808 557062990 /nfs/dbraw/zinc/06/29/90/557062990.db2.gz NCKLEFIJCRLCCV-UHFFFAOYSA-N 2 2 437.338 1.801 50 0 IDAALP COc1ccc(C[NH2+]CC2CC[NH+](C(C)C)CC2)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000023375195 557352124 /nfs/dbraw/zinc/35/21/24/557352124.db2.gz LCNYWXXJWOZMNU-QHCPKHFHSA-N 3 2 448.652 1.892 50 0 IDAALP CCC1=NP(N2CC[NH+](C)CC2)(N2CC[NH+](C)CC2)=NC(N2CC[NH+](C)CC2)=C1C ZINC000025326585 568653390 /nfs/dbraw/zinc/65/33/90/568653390.db2.gz GZPUJFMTVXROBD-UHFFFAOYSA-N 3 2 436.589 1.771 50 0 IDAALP Cc1[nH+]cn(-c2cc(NCCNC(=O)COc3cc(-n4cccn4)nc(C)n3)[nH+]cn2)c1C ZINC000090607710 568890079 /nfs/dbraw/zinc/89/00/79/568890079.db2.gz ZZUUTIMQGWCNKN-UHFFFAOYSA-N 2 2 448.491 1.170 50 0 IDAALP Cc1ccc(S(=O)(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)cc1 ZINC000017050799 569171746 /nfs/dbraw/zinc/17/17/46/569171746.db2.gz IDWZANIGQDOYQA-UHFFFAOYSA-N 2 2 430.578 1.356 50 0 IDAALP COc1ccc(C)cc1NC(=O)CNC(=O)C[N@@H+]1CCC[C@@H](CN2CC[NH+](C)CC2)C1 ZINC000095446743 569367294 /nfs/dbraw/zinc/36/72/94/569367294.db2.gz DVFAGKDCLXXONQ-IBGZPJMESA-N 2 2 431.581 1.018 50 0 IDAALP COc1ccc(C)cc1NC(=O)CNC(=O)C[N@H+]1CCC[C@@H](CN2CC[NH+](C)CC2)C1 ZINC000095446743 569367295 /nfs/dbraw/zinc/36/72/95/569367295.db2.gz DVFAGKDCLXXONQ-IBGZPJMESA-N 2 2 431.581 1.018 50 0 IDAALP CCOC(=O)CCc1c(C)nc2ncnn2c1N1CC[NH+](C[C@H]2CCC[N@H+](C)C2)CC1 ZINC000022648435 520716529 /nfs/dbraw/zinc/71/65/29/520716529.db2.gz DOUCLPMEPLVZMK-SFHVURJKSA-N 2 2 429.569 1.392 50 0 IDAALP CCOC(=O)CCc1c(C)nc2ncnn2c1N1CC[NH+](C[C@H]2CCC[N@@H+](C)C2)CC1 ZINC000022648435 520716534 /nfs/dbraw/zinc/71/65/34/520716534.db2.gz DOUCLPMEPLVZMK-SFHVURJKSA-N 2 2 429.569 1.392 50 0 IDAALP CC[NH+]1CCC(CC[NH2+]Cc2ccc(OC)c(OC[C@H](O)C[NH+]3CCN(C)CC3)c2)CC1 ZINC000020513462 521549170 /nfs/dbraw/zinc/54/91/70/521549170.db2.gz ZMTHULHXRKORNR-HSZRJFAPSA-N 3 2 448.652 1.894 50 0 IDAALP COc1ccc(C(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)cc1OC ZINC000021794586 523650997 /nfs/dbraw/zinc/65/09/97/523650997.db2.gz RCTPQWGRMBQEBJ-UHFFFAOYSA-N 2 2 440.548 1.516 50 0 IDAALP COc1ccc(C[N@H+](C)Cc2cn(C)nc2C)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000022852365 524006464 /nfs/dbraw/zinc/00/64/64/524006464.db2.gz PVSIIODDEZABEJ-OAQYLSRUSA-N 2 2 431.581 1.356 50 0 IDAALP COc1ccc(C[N@@H+](C)Cc2cn(C)nc2C)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000022852365 524006471 /nfs/dbraw/zinc/00/64/71/524006471.db2.gz PVSIIODDEZABEJ-OAQYLSRUSA-N 2 2 431.581 1.356 50 0 IDAALP COc1ccc(C[N@H+](C)Cc2cn(C)nc2C)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000022852365 524006475 /nfs/dbraw/zinc/00/64/75/524006475.db2.gz PVSIIODDEZABEJ-OAQYLSRUSA-N 2 2 431.581 1.356 50 0 IDAALP COc1ccc(C[N@@H+](C)Cc2cn(C)nc2C)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000022852365 524006481 /nfs/dbraw/zinc/00/64/81/524006481.db2.gz PVSIIODDEZABEJ-OAQYLSRUSA-N 2 2 431.581 1.356 50 0 IDAALP CC[NH+](CC)CCNC(=O)COc1ccc(-c2cnccn2)cc1C[NH+]1CCOCC1 ZINC000012042513 556391535 /nfs/dbraw/zinc/39/15/35/556391535.db2.gz KYNGKXMMPRDIPQ-UHFFFAOYSA-N 2 2 427.549 1.813 50 0 IDAALP O=C(C[C@@H]1C(=O)NCC[N@H+]1CCc1ccccc1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000012073075 556396358 /nfs/dbraw/zinc/39/63/58/556396358.db2.gz BYZUJVOJGZAONN-HSZRJFAPSA-N 2 2 438.547 1.903 50 0 IDAALP O=C(C[C@@H]1C(=O)NCC[N@@H+]1CCc1ccccc1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000012073075 556396361 /nfs/dbraw/zinc/39/63/61/556396361.db2.gz BYZUJVOJGZAONN-HSZRJFAPSA-N 2 2 438.547 1.903 50 0 IDAALP C[NH+]1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)[nH+]cn2)CC1 ZINC000072117306 556898130 /nfs/dbraw/zinc/89/81/30/556898130.db2.gz RNMOGAJQPUGGKW-UHFFFAOYSA-N 2 2 436.969 1.393 50 0 IDAALP CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(CC[NH+]4CCOCC4)CC3)C2=O)cc1 ZINC000019890135 556939355 /nfs/dbraw/zinc/93/93/55/556939355.db2.gz CFRCRZRCYHKJSS-NRFANRHFSA-N 2 2 443.544 1.930 50 0 IDAALP C[NH+]1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)[nH+]cn2)CC1 ZINC000072441523 556972999 /nfs/dbraw/zinc/97/29/99/556972999.db2.gz NAPVJLDQLNSHOU-UHFFFAOYSA-N 2 2 438.504 1.018 50 0 IDAALP COc1ccc(C[NH2+]CC2CC[NH+](C(C)C)CC2)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000023375196 557352111 /nfs/dbraw/zinc/35/21/11/557352111.db2.gz LCNYWXXJWOZMNU-HSZRJFAPSA-N 3 2 448.652 1.892 50 0 IDAALP CC(C)[C@H](NC(=O)CCCCC[NH3+])C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000040367827 557414574 /nfs/dbraw/zinc/41/45/74/557414574.db2.gz UVMMSZZUYRHMOM-QFIPXVFZSA-N 2 2 432.565 1.719 50 0 IDAALP Cc1nc(N2CC[C@@H](C[NH+]3CCOCC3)C2)cc(N2CC[C@@H](C[NH+]3CCOCC3)C2)[nH+]1 ZINC000229892194 557833577 /nfs/dbraw/zinc/83/35/77/557833577.db2.gz CCICPYFGCQBENK-SFTDATJTSA-N 3 2 430.597 1.102 50 0 IDAALP Cc1nc(N2CC[NH+](C[C@@H](O)CN3CCOCC3)CC2)c(Cc2ccccc2)c(C)[nH+]1 ZINC000036340443 569078638 /nfs/dbraw/zinc/07/86/38/569078638.db2.gz INHRSOUVDFZILH-JOCHJYFZSA-N 2 2 425.577 1.499 50 0 IDAALP c1cc(C[NH+]2CCN(c3cc(N4CC[NH+](Cc5ccncc5)CC4)ncn3)CC2)ccn1 ZINC000095972540 569377512 /nfs/dbraw/zinc/37/75/12/569377512.db2.gz OIHDHCKTJSYHCV-UHFFFAOYSA-N 2 2 430.560 1.911 50 0 IDAALP C[NH+](C)CCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000009829573 132241670 /nfs/dbraw/zinc/24/16/70/132241670.db2.gz YZXWWFJBVNDXAB-IBGZPJMESA-N 2 2 431.512 1.076 50 0 IDAALP CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000020542397 520977072 /nfs/dbraw/zinc/97/70/72/520977072.db2.gz SDOKHPGIDUYGGF-JOCHJYFZSA-N 2 2 428.577 1.863 50 0 IDAALP CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000020542397 520977077 /nfs/dbraw/zinc/97/70/77/520977077.db2.gz SDOKHPGIDUYGGF-JOCHJYFZSA-N 2 2 428.577 1.863 50 0 IDAALP CC[NH+]1CCC(CCNC(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc(OC)c(C)c2)CC1 ZINC000012431241 521545221 /nfs/dbraw/zinc/54/52/21/521545221.db2.gz WCPHGAMOZPRRIU-NRFANRHFSA-N 2 2 430.593 1.932 50 0 IDAALP CC[NH+]1CCC(CCNC(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc(OC)c(C)c2)CC1 ZINC000012431241 521545224 /nfs/dbraw/zinc/54/52/24/521545224.db2.gz WCPHGAMOZPRRIU-NRFANRHFSA-N 2 2 430.593 1.932 50 0 IDAALP CC[N@@H+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1C[NH+](Cc1ccncc1)CC2 ZINC000020601223 521657304 /nfs/dbraw/zinc/65/73/04/521657304.db2.gz OHZSCKLVRPQPSU-IBGZPJMESA-N 2 2 426.565 1.697 50 0 IDAALP CC[N@H+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1C[NH+](Cc1ccncc1)CC2 ZINC000020601223 521657307 /nfs/dbraw/zinc/65/73/07/521657307.db2.gz OHZSCKLVRPQPSU-IBGZPJMESA-N 2 2 426.565 1.697 50 0 IDAALP CC[NH+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1C[N@H+](Cc1ccncc1)CC2 ZINC000020601223 521657313 /nfs/dbraw/zinc/65/73/13/521657313.db2.gz OHZSCKLVRPQPSU-IBGZPJMESA-N 2 2 426.565 1.697 50 0 IDAALP CC[NH+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1C[N@@H+](Cc1ccncc1)CC2 ZINC000020601223 521657315 /nfs/dbraw/zinc/65/73/15/521657315.db2.gz OHZSCKLVRPQPSU-IBGZPJMESA-N 2 2 426.565 1.697 50 0 IDAALP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]CCCn3cc[nH+]c3)cc2)CC1 ZINC000012447289 522915875 /nfs/dbraw/zinc/91/58/75/522915875.db2.gz WBIGELONIKYOIT-NRFANRHFSA-N 3 2 430.549 1.688 50 0 IDAALP Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCC2([NH+]3CCOCC3)CCCC2)cc1 ZINC000012387120 524460524 /nfs/dbraw/zinc/46/05/24/524460524.db2.gz PRDGBWBJSGHWGW-NRFANRHFSA-N 2 2 428.577 1.447 50 0 IDAALP Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCC2([NH+]3CCOCC3)CCCC2)cc1 ZINC000012387120 524460532 /nfs/dbraw/zinc/46/05/32/524460532.db2.gz PRDGBWBJSGHWGW-NRFANRHFSA-N 2 2 428.577 1.447 50 0 IDAALP COc1ccccc1C[NH2+]Cc1ccc(OC)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020542390 524487584 /nfs/dbraw/zinc/48/75/84/524487584.db2.gz APDFSICFZBVOHK-OAQYLSRUSA-N 2 2 429.561 1.981 50 0 IDAALP COc1ccccc1C[NH2+]Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000020542390 524487592 /nfs/dbraw/zinc/48/75/92/524487592.db2.gz APDFSICFZBVOHK-OAQYLSRUSA-N 2 2 429.561 1.981 50 0 IDAALP COc1ccccc1NC(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc(C)[nH+]2)CC1 ZINC000021795743 524610003 /nfs/dbraw/zinc/61/00/03/524610003.db2.gz KZHPTRHUUFLAHW-UHFFFAOYSA-N 2 2 425.537 1.900 50 0 IDAALP Cc1cc(N2CC[NH+](CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000022199955 525080340 /nfs/dbraw/zinc/08/03/40/525080340.db2.gz FKDKOOSHOZLJAE-UHFFFAOYSA-N 2 2 446.577 1.707 50 0 IDAALP O=C(CCN(CCC[NH+]1CCOCC1)C(=O)c1ccc(F)c(Cl)c1)N1CC[NH2+]CC1 ZINC000035421588 526473725 /nfs/dbraw/zinc/47/37/25/526473725.db2.gz FBIQFBPSIBTGQD-UHFFFAOYSA-N 2 2 440.947 1.466 50 0 IDAALP O=C(C[N@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)NCCC[NH+]1CCOCC1 ZINC000035404476 526724194 /nfs/dbraw/zinc/72/41/94/526724194.db2.gz LCJNCGGEPFAMRY-UHFFFAOYSA-N 2 2 427.524 1.939 50 0 IDAALP O=C(C[N@@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)NCCC[NH+]1CCOCC1 ZINC000035404476 526724199 /nfs/dbraw/zinc/72/41/99/526724199.db2.gz LCJNCGGEPFAMRY-UHFFFAOYSA-N 2 2 427.524 1.939 50 0 IDAALP Cn1c2sc(C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)cc2c(=O)n(C)c1=O ZINC000035426793 527127292 /nfs/dbraw/zinc/12/72/92/527127292.db2.gz HKAZTRNIPFFCMY-UHFFFAOYSA-N 2 2 447.605 1.369 50 0 IDAALP O=C(C[C@H]1C(=O)NCC[N@H+]1CCCc1ccccc1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000012449321 527151976 /nfs/dbraw/zinc/15/19/76/527151976.db2.gz QPZDFZFBVDJCAM-QHCPKHFHSA-N 2 2 435.572 1.549 50 0 IDAALP O=C(C[C@H]1C(=O)NCC[N@@H+]1CCCc1ccccc1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000012449321 527151983 /nfs/dbraw/zinc/15/19/83/527151983.db2.gz QPZDFZFBVDJCAM-QHCPKHFHSA-N 2 2 435.572 1.549 50 0 IDAALP NC(=O)[C@@H]1CCC[N@@H+]1Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn21 ZINC000012306939 556403347 /nfs/dbraw/zinc/40/33/47/556403347.db2.gz PFUPLTAAIHVCGY-IBGZPJMESA-N 2 2 438.576 1.875 50 0 IDAALP NC(=O)[C@@H]1CCC[N@H+]1Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn21 ZINC000012306939 556403349 /nfs/dbraw/zinc/40/33/49/556403349.db2.gz PFUPLTAAIHVCGY-IBGZPJMESA-N 2 2 438.576 1.875 50 0 IDAALP Cc1ccnc(S[C@@H]2C[C@@H](C(=O)NCC[NH+](C)C)[N@@H+](Cc3ccc4c(c3)OCO4)C2)n1 ZINC000014885440 556455075 /nfs/dbraw/zinc/45/50/75/556455075.db2.gz YIWBYJMGKBNPSM-MSOLQXFVSA-N 2 2 443.573 1.927 50 0 IDAALP Cc1ccnc(S[C@@H]2C[C@@H](C(=O)NCC[NH+](C)C)[N@H+](Cc3ccc4c(c3)OCO4)C2)n1 ZINC000014885440 556455078 /nfs/dbraw/zinc/45/50/78/556455078.db2.gz YIWBYJMGKBNPSM-MSOLQXFVSA-N 2 2 443.573 1.927 50 0 IDAALP Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)c1 ZINC000033318514 556561320 /nfs/dbraw/zinc/56/13/20/556561320.db2.gz WHQZRVIOKOARGX-UHFFFAOYSA-N 2 2 444.605 1.665 50 0 IDAALP C[NH+]1CCN(S(=O)(=O)CC(=O)NC[C@H](c2cccc(Cl)c2)[NH+]2CCCC2)CC1 ZINC000058420961 556787389 /nfs/dbraw/zinc/78/73/89/556787389.db2.gz RHLNOSPPWWLTLG-GOSISDBHSA-N 2 2 428.986 1.170 50 0 IDAALP COc1cccc(C[NH2+]Cc2ccc(OC)cc2OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019595669 556830581 /nfs/dbraw/zinc/83/05/81/556830581.db2.gz PQBRKQAMJHEHPJ-NRFANRHFSA-N 2 2 429.561 1.981 50 0 IDAALP COc1cccc(C[NH2+]Cc2ccc(OC)cc2OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019595669 556830587 /nfs/dbraw/zinc/83/05/87/556830587.db2.gz PQBRKQAMJHEHPJ-NRFANRHFSA-N 2 2 429.561 1.981 50 0 IDAALP Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc[nH+]3)CC2)cc1C ZINC000072115818 556897884 /nfs/dbraw/zinc/89/78/84/556897884.db2.gz RBZGVUBHKKGAOA-UHFFFAOYSA-N 2 2 430.578 1.356 50 0 IDAALP Cc1[nH+]cn(-c2cc(N3CCN(C(=O)CNC(=O)c4ccccc4)CC3)[nH+]c(C)n2)c1C ZINC000072446856 556973509 /nfs/dbraw/zinc/97/35/09/556973509.db2.gz DLWWGJXRIFBVCB-UHFFFAOYSA-N 2 2 433.516 1.666 50 0 IDAALP CS(=O)(=O)N1CCc2ccc(C(=O)NCC[NH+]3CCC([NH+]4CCCCC4)CC3)cc21 ZINC000065210495 569116326 /nfs/dbraw/zinc/11/63/26/569116326.db2.gz YGRYNQIVDJUSPV-UHFFFAOYSA-N 2 2 434.606 1.689 50 0 IDAALP CC[NH+](C)C[C@H]1CCN(c2nc(NCCOC)nc(N3CC[C@H](C[N@@H+](C)CC)C3)[nH+]2)C1 ZINC000079102979 569325712 /nfs/dbraw/zinc/32/57/12/569325712.db2.gz MYTIRILVWUEGQR-RTBURBONSA-N 3 2 434.633 1.486 50 0 IDAALP CC[NH+](C)C[C@H]1CCN(c2nc(NCCOC)nc(N3CC[C@H](C[N@H+](C)CC)C3)[nH+]2)C1 ZINC000079102979 569325713 /nfs/dbraw/zinc/32/57/13/569325713.db2.gz MYTIRILVWUEGQR-RTBURBONSA-N 3 2 434.633 1.486 50 0 IDAALP Cn1c2nc3n(c2c(=O)n(CC[NH+]2CCCCC2)c1=O)CCN3c1ccc([NH+](C)C)cc1 ZINC000057405807 569433593 /nfs/dbraw/zinc/43/35/93/569433593.db2.gz WAZZCTFBIGWSEW-UHFFFAOYSA-N 2 2 437.548 1.600 50 0 IDAALP Cc1cccc(Cn2c(=O)c3c(nc4n3CC(C)=[NH+]N4CC[NH+]3CCCCC3)n(C)c2=O)c1 ZINC000008706285 569470480 /nfs/dbraw/zinc/47/04/80/569470480.db2.gz OIYUQAQBMOMQQX-UHFFFAOYSA-N 2 2 449.559 1.935 50 0 IDAALP CCOC(=O)C1CC[NH+](Cc2ccc(OC)c(OC[C@H](O)CN3CC[NH+](C)CC3)c2)CC1 ZINC000022852443 520577505 /nfs/dbraw/zinc/57/75/05/520577505.db2.gz WOWJHDBHDSQVHB-OAQYLSRUSA-N 2 2 449.592 1.457 50 0 IDAALP CCOC(=O)C1CC[NH+](Cc2ccc(OC)c(OC[C@H](O)C[NH+]3CCN(C)CC3)c2)CC1 ZINC000022852443 520577517 /nfs/dbraw/zinc/57/75/17/520577517.db2.gz WOWJHDBHDSQVHB-OAQYLSRUSA-N 2 2 449.592 1.457 50 0 IDAALP CCOC(=O)C1CC[NH+](Cc2ccc(OC)c(OC[C@@H](O)CN3CC[NH+](C)CC3)c2)CC1 ZINC000022852445 520577768 /nfs/dbraw/zinc/57/77/68/520577768.db2.gz WOWJHDBHDSQVHB-NRFANRHFSA-N 2 2 449.592 1.457 50 0 IDAALP CCOC(=O)C1CC[NH+](Cc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCN(C)CC3)c2)CC1 ZINC000022852445 520577775 /nfs/dbraw/zinc/57/77/75/520577775.db2.gz WOWJHDBHDSQVHB-NRFANRHFSA-N 2 2 449.592 1.457 50 0 IDAALP CC[NH+](CC)C[C@@H](O)COc1cc(C[NH+]2CCN(c3ncccn3)CC2)ccc1OC ZINC000012302704 520722132 /nfs/dbraw/zinc/72/21/32/520722132.db2.gz TWXOXXFXRFYRIL-HXUWFJFHSA-N 2 2 429.565 1.889 50 0 IDAALP CC[NH+](CC)C[C@H](O)COc1cc(C[NH+]2CCN(c3ncccn3)CC2)ccc1OC ZINC000012302706 520737760 /nfs/dbraw/zinc/73/77/60/520737760.db2.gz TWXOXXFXRFYRIL-FQEVSTJZSA-N 2 2 429.565 1.889 50 0 IDAALP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]CCCn3cc[nH+]c3)cc2)CC1 ZINC000012447288 522916784 /nfs/dbraw/zinc/91/67/84/522916784.db2.gz WBIGELONIKYOIT-OAQYLSRUSA-N 3 2 430.549 1.688 50 0 IDAALP C[N@H+](C[C@@H]1COCCO1)C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000012242912 523082607 /nfs/dbraw/zinc/08/26/07/523082607.db2.gz FVABLYDUVCPVPP-HSZRJFAPSA-N 2 2 446.592 1.065 50 0 IDAALP C[N@@H+](C[C@@H]1COCCO1)C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000012242912 523082627 /nfs/dbraw/zinc/08/26/27/523082627.db2.gz FVABLYDUVCPVPP-HSZRJFAPSA-N 2 2 446.592 1.065 50 0 IDAALP COc1ccc(C[NH2+]CCn2nc(C)cc2C)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000020774844 524071355 /nfs/dbraw/zinc/07/13/55/524071355.db2.gz ACELVJZVUAHBAC-OAQYLSRUSA-N 2 2 431.581 1.285 50 0 IDAALP CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCC4)CC3)co2)CC1 ZINC000034677819 555796061 /nfs/dbraw/zinc/79/60/61/555796061.db2.gz AELDAYYWMZUAJB-HXUWFJFHSA-N 2 2 433.597 1.654 50 0 IDAALP COc1c(C)cc(S(=O)(=O)NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)OC(C)(C)C)c(C)c1C ZINC000015721588 556545279 /nfs/dbraw/zinc/54/52/79/556545279.db2.gz PQFURAIFTCMANS-HNNXBMFYSA-N 2 2 442.582 1.872 50 0 IDAALP O=C(C1CC[NH+](C2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)CC1)N1CCOCC1 ZINC000067690487 556845919 /nfs/dbraw/zinc/84/59/19/556845919.db2.gz IPPFRIDOORUROR-UHFFFAOYSA-N 2 2 429.561 1.993 50 0 IDAALP C[NH+]1CCN(c2cc(N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)[nH+]cn2)CC1 ZINC000072119204 556898371 /nfs/dbraw/zinc/89/83/71/556898371.db2.gz PPXZMVJAXYUNRB-UHFFFAOYSA-N 2 2 438.504 1.018 50 0 IDAALP C[NH+]1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)[nH+]cn2)CC1 ZINC000072119366 556898389 /nfs/dbraw/zinc/89/83/89/556898389.db2.gz WKGVDPYUQIRULG-UHFFFAOYSA-N 2 2 436.969 1.393 50 0 IDAALP COc1ccc(C[N@H+](C)CCc2c(C)n[nH]c2C)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000022920023 557047027 /nfs/dbraw/zinc/04/70/27/557047027.db2.gz HJIDSWWKNINUBO-OAQYLSRUSA-N 2 2 445.608 1.697 50 0 IDAALP COc1ccc(C[N@@H+](C)CCc2c(C)n[nH]c2C)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000022920023 557047030 /nfs/dbraw/zinc/04/70/30/557047030.db2.gz HJIDSWWKNINUBO-OAQYLSRUSA-N 2 2 445.608 1.697 50 0 IDAALP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH2+]CCC[NH2+]CCC[NH3+] ZINC000005819598 562944868 /nfs/dbraw/zinc/94/48/68/562944868.db2.gz VRQNABCCOFCGJL-NRFANRHFSA-N 3 2 435.613 1.034 50 0 in-vitro IDAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]CCc3cccnc3)cc2OC)CC1 ZINC000023374820 568613674 /nfs/dbraw/zinc/61/36/74/568613674.db2.gz DJTLUMCXBDFUKX-JOCHJYFZSA-N 2 2 428.577 1.800 50 0 IDAALP CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCC1CC[NH+](CCOC)CC1 ZINC000012437914 521483896 /nfs/dbraw/zinc/48/38/96/521483896.db2.gz CFAALYRLKUWKDB-NRFANRHFSA-N 2 2 446.592 1.250 50 0 IDAALP CCOc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCC1CC[NH+](CCOC)CC1 ZINC000012437914 521483903 /nfs/dbraw/zinc/48/39/03/521483903.db2.gz CFAALYRLKUWKDB-NRFANRHFSA-N 2 2 446.592 1.250 50 0 IDAALP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@H+](C)CCn3cc[nH+]c3C)cc2OC)CC1 ZINC000020599672 521684487 /nfs/dbraw/zinc/68/44/87/521684487.db2.gz YNDSQSMWGQDOAR-JOCHJYFZSA-N 3 2 445.608 1.709 50 0 IDAALP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@@H+](C)CCn3cc[nH+]c3C)cc2OC)CC1 ZINC000020599672 521684489 /nfs/dbraw/zinc/68/44/89/521684489.db2.gz YNDSQSMWGQDOAR-JOCHJYFZSA-N 3 2 445.608 1.709 50 0 IDAALP COc1cc(C[N@H+](C)CCn2nc(C)cc2C)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000012713818 522349916 /nfs/dbraw/zinc/34/99/16/522349916.db2.gz OCEJWYYZICZTJZ-NRFANRHFSA-N 2 2 432.565 1.712 50 0 IDAALP COc1cc(C[N@@H+](C)CCn2nc(C)cc2C)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000012713818 522349929 /nfs/dbraw/zinc/34/99/29/522349929.db2.gz OCEJWYYZICZTJZ-NRFANRHFSA-N 2 2 432.565 1.712 50 0 IDAALP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[N@H+](C)Cc3nonc3C)cc2)CC1 ZINC000012713152 522915968 /nfs/dbraw/zinc/91/59/68/522915968.db2.gz RAFUUWCFCHZFPP-LJQANCHMSA-N 2 2 432.521 1.635 50 0 IDAALP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3nonc3C)cc2)CC1 ZINC000012713152 522915977 /nfs/dbraw/zinc/91/59/77/522915977.db2.gz RAFUUWCFCHZFPP-LJQANCHMSA-N 2 2 432.521 1.635 50 0 IDAALP Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)c(C)c1 ZINC000033318506 556560991 /nfs/dbraw/zinc/56/09/91/556560991.db2.gz AJDCFLRVMWONNU-UHFFFAOYSA-N 2 2 444.605 1.665 50 0 IDAALP C[NH+]1CCN(C(=O)NCC23CC4CC(C2)CC(CNC(=O)N2CC[NH+](C)CC2)(C4)C3)CC1 ZINC000016293173 556598521 /nfs/dbraw/zinc/59/85/21/556598521.db2.gz DURBEBVIJIAIPQ-UHFFFAOYSA-N 2 2 446.640 1.487 50 0 IDAALP C[N@H+]1CC=C(c2noc(CCC(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)n2)CC1 ZINC000033069162 556839990 /nfs/dbraw/zinc/83/99/90/556839990.db2.gz WKCOKWWPMOKDBG-UHFFFAOYSA-N 2 2 442.539 1.799 50 0 IDAALP C[N@@H+]1CC=C(c2noc(CCC(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)n2)CC1 ZINC000033069162 556839991 /nfs/dbraw/zinc/83/99/91/556839991.db2.gz WKCOKWWPMOKDBG-UHFFFAOYSA-N 2 2 442.539 1.799 50 0 IDAALP COC(=O)C1CC[NH+](Cc2ccc(OC)c(OC[C@H](O)CN3CC[NH+](C)CC3)c2)CC1 ZINC000019838720 556928818 /nfs/dbraw/zinc/92/88/18/556928818.db2.gz ALFXGPHPBGLQEG-HXUWFJFHSA-N 2 2 435.565 1.067 50 0 IDAALP COC(=O)C1CC[NH+](Cc2ccc(OC)c(OC[C@H](O)C[NH+]3CCN(C)CC3)c2)CC1 ZINC000019838720 556928821 /nfs/dbraw/zinc/92/88/21/556928821.db2.gz ALFXGPHPBGLQEG-HXUWFJFHSA-N 2 2 435.565 1.067 50 0 IDAALP C[NH+]1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCCn3cc[nH+]c3)n2)CC1 ZINC000023142261 557024519 /nfs/dbraw/zinc/02/45/19/557024519.db2.gz IQXBYSOYJBIJAX-UHFFFAOYSA-N 2 2 441.561 1.402 50 0 IDAALP CN(C(=O)Cn1nc(C(=O)N2CC[NH+](C)CC2)cc1-c1cccs1)C1CC[NH+](C)CC1 ZINC000023142214 557024719 /nfs/dbraw/zinc/02/47/19/557024719.db2.gz LOMLOEOUYUCPHS-UHFFFAOYSA-N 2 2 444.605 1.552 50 0 IDAALP COc1ccc(C[N@H+](C)CCc2c(C)n[nH]c2C)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000022920017 557046986 /nfs/dbraw/zinc/04/69/86/557046986.db2.gz HJIDSWWKNINUBO-NRFANRHFSA-N 2 2 445.608 1.697 50 0 IDAALP COc1ccc(C[N@@H+](C)CCc2c(C)n[nH]c2C)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000022920017 557046989 /nfs/dbraw/zinc/04/69/89/557046989.db2.gz HJIDSWWKNINUBO-NRFANRHFSA-N 2 2 445.608 1.697 50 0 IDAALP CC[N@H+](Cc1cnn(C)c1)Cc1ccc(OC)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000023374690 568613924 /nfs/dbraw/zinc/61/39/24/568613924.db2.gz ZRBZGPMUSPYRGV-OAQYLSRUSA-N 2 2 431.581 1.438 50 0 IDAALP CC[N@@H+](Cc1cnn(C)c1)Cc1ccc(OC)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000023374690 568613925 /nfs/dbraw/zinc/61/39/25/568613925.db2.gz ZRBZGPMUSPYRGV-OAQYLSRUSA-N 2 2 431.581 1.438 50 0 IDAALP CC[N@H+](Cc1cnn(C)c1)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000023374690 568613926 /nfs/dbraw/zinc/61/39/26/568613926.db2.gz ZRBZGPMUSPYRGV-OAQYLSRUSA-N 2 2 431.581 1.438 50 0 IDAALP CC[N@@H+](Cc1cnn(C)c1)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000023374690 568613927 /nfs/dbraw/zinc/61/39/27/568613927.db2.gz ZRBZGPMUSPYRGV-OAQYLSRUSA-N 2 2 431.581 1.438 50 0 IDAALP C[NH+](C)CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)COCc2ccccc2)CC1 ZINC000036256174 568985013 /nfs/dbraw/zinc/98/50/13/568985013.db2.gz RFCZANGYSAHZLC-QHCPKHFHSA-N 2 2 430.593 1.584 50 0 IDAALP C[NH+](C)CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)COCc2ccccc2)CC1 ZINC000036256172 568985027 /nfs/dbraw/zinc/98/50/27/568985027.db2.gz RFCZANGYSAHZLC-HSZRJFAPSA-N 2 2 430.593 1.584 50 0 IDAALP C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)c2)CC1 ZINC000036386308 569093161 /nfs/dbraw/zinc/09/31/61/569093161.db2.gz VZIBQGWNCTZGOZ-HXUWFJFHSA-N 2 2 446.573 1.783 50 0 IDAALP Cc1cccc(C[NH+]2CCN(C(=O)C[NH+]3CCC(c4nc(N(C)C)no4)CC3)CC2)c1 ZINC000170601541 569142929 /nfs/dbraw/zinc/14/29/29/569142929.db2.gz XCLKRXQEIUCAKC-UHFFFAOYSA-N 2 2 426.565 1.968 50 0 IDAALP CC[NH+]1CCC(CC[NH2+]Cc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCN(C)CC3)c2)CC1 ZINC000020513459 521549279 /nfs/dbraw/zinc/54/92/79/521549279.db2.gz ZMTHULHXRKORNR-QHCPKHFHSA-N 3 2 448.652 1.894 50 0 IDAALP C[NH+]1CCC2(CC1)NC(=O)N(C[NH+]1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)C2=O ZINC000012681641 523787501 /nfs/dbraw/zinc/78/75/01/523787501.db2.gz NNCOFBQYPHYNFP-UHFFFAOYSA-N 2 2 443.504 1.040 50 0 IDAALP COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCC2CC[NH+](C(C)C)CC2)cc1C ZINC000012003303 524033625 /nfs/dbraw/zinc/03/36/25/524033625.db2.gz YDBJUXMBHTVXGL-NRFANRHFSA-N 2 2 430.593 1.931 50 0 IDAALP COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCC2CC[NH+](C(C)C)CC2)cc1C ZINC000012003303 524033629 /nfs/dbraw/zinc/03/36/29/524033629.db2.gz YDBJUXMBHTVXGL-NRFANRHFSA-N 2 2 430.593 1.931 50 0 IDAALP COc1ccc(C[NH2+]CCOc2cccnc2)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000020540322 524070919 /nfs/dbraw/zinc/07/09/19/524070919.db2.gz IZUVLMWFOUVMSK-HXUWFJFHSA-N 2 2 430.549 1.246 50 0 IDAALP COc1cccc(NC(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)c1 ZINC000021795695 526188744 /nfs/dbraw/zinc/18/87/44/526188744.db2.gz OWDGOYOVVDYSSW-UHFFFAOYSA-N 2 2 425.537 1.900 50 0 IDAALP O=C(CCC(=O)N(C1CC1)C1CC[NH+](Cc2ccccc2)CC1)NCC[NH+]1CCOCC1 ZINC000016080245 556581963 /nfs/dbraw/zinc/58/19/63/556581963.db2.gz QODSDXVPNBEYJC-UHFFFAOYSA-N 2 2 442.604 1.871 50 0 IDAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(CN3CC[NH+](C(C)C)CC3)cc2OC)CC1 ZINC000019228999 556717759 /nfs/dbraw/zinc/71/77/59/556717759.db2.gz YNXLMDDDJGOXTG-JOCHJYFZSA-N 2 2 434.625 1.598 50 0 IDAALP COc1cccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)c1 ZINC000067621966 556844880 /nfs/dbraw/zinc/84/48/80/556844880.db2.gz CIATZVUXEBCNQQ-UHFFFAOYSA-N 2 2 446.577 1.056 50 0 IDAALP CC1CC[NH+](CCCNC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)CC1 ZINC000067630285 556845479 /nfs/dbraw/zinc/84/54/79/556845479.db2.gz IRDRJXJBJYPPAF-UHFFFAOYSA-N 2 2 436.622 1.616 50 0 IDAALP CCOc1ccc(NC(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc[nH+]3)CC2)cc1 ZINC000072117824 556898440 /nfs/dbraw/zinc/89/84/40/556898440.db2.gz GUVCXNODEJQYQY-UHFFFAOYSA-N 2 2 425.537 1.981 50 0 IDAALP CCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc[nH+]3)CC2)cc1 ZINC000072140630 556899330 /nfs/dbraw/zinc/89/93/30/556899330.db2.gz WVDYNIFNVXHWQR-UHFFFAOYSA-N 2 2 446.577 1.138 50 0 IDAALP COc1ccc(CN2CC[NH+](CC(=O)N(C)C)CC2)cc1OC[C@@H](O)C[NH+]1CCCCC1 ZINC000022926096 557048547 /nfs/dbraw/zinc/04/85/47/557048547.db2.gz KKPJEENKBABANO-NRFANRHFSA-N 2 2 448.608 1.127 50 0 IDAALP COc1ccc(C[NH+]2CCN(CC(=O)N(C)C)CC2)cc1OC[C@@H](O)C[NH+]1CCCCC1 ZINC000022926096 557048551 /nfs/dbraw/zinc/04/85/51/557048551.db2.gz KKPJEENKBABANO-NRFANRHFSA-N 2 2 448.608 1.127 50 0 IDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)[nH+]1 ZINC000015838384 557118548 /nfs/dbraw/zinc/11/85/48/557118548.db2.gz ZJFAOUAZGHIKOU-UHFFFAOYSA-N 2 2 448.527 1.606 50 0 IDAALP O=C(C1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024987904 557186814 /nfs/dbraw/zinc/18/68/14/557186814.db2.gz SGVGFHVWWJFVDV-OAQYLSRUSA-N 2 2 447.601 1.165 50 0 IDAALP COc1ccccc1OC[C@@H](O)Cn1c2ccccc2n(CC[NH+]2CCOCC2)c1=[NH2+] ZINC000000809651 557228942 /nfs/dbraw/zinc/22/89/42/557228942.db2.gz DOXBCNGHOKZNIB-SFHVURJKSA-N 2 2 426.517 1.703 50 0 IDAALP Cc1[nH+]ccn1-c1cc(N2CCN(C(=O)c3cc(-n4cccn4)nc(C)n3)CC2)[nH+]cn1 ZINC000090607686 568890095 /nfs/dbraw/zinc/89/00/95/568890095.db2.gz AXYLAUNOKWLRSO-UHFFFAOYSA-N 2 2 430.476 1.217 50 0 IDAALP C[NH+](C)[C@H](CNC(=O)[C@@H]1CC(=O)C[C@H]1C(=O)NC[C@H](c1ccco1)[NH+](C)C)c1ccco1 ZINC000239672616 568911753 /nfs/dbraw/zinc/91/17/53/568911753.db2.gz BUESQAGEPDYOBN-NCXUSEDFSA-N 2 2 444.532 1.606 50 0 IDAALP CCn1cc[nH+]c1-c1cccc(NC(=O)C(=O)Nc2cnn(C[C@H](O)C[NH+](C)C)c2)c1 ZINC000089310037 568920526 /nfs/dbraw/zinc/92/05/26/568920526.db2.gz DWIUATIYFVBHIN-GOSISDBHSA-N 2 2 425.493 1.266 50 0 IDAALP COc1ccc(C(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)cc1OC ZINC000017012255 569170476 /nfs/dbraw/zinc/17/04/76/569170476.db2.gz CZPYMBAMDHYRJP-UHFFFAOYSA-N 2 2 440.548 1.516 50 0 IDAALP CC[NH+](CC)CCn1c(=O)c2ccc(C(=O)NCCC[NH+]3CCOCC3)cc2[nH]c1=S ZINC000020645479 569374863 /nfs/dbraw/zinc/37/48/63/569374863.db2.gz BVBPHVWRKHZLSU-UHFFFAOYSA-N 2 2 447.605 1.479 50 0 IDAALP Cc1[nH+]ccn1-c1cc(NCCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[nH+]c(C)n1 ZINC000038670587 569466439 /nfs/dbraw/zinc/46/64/39/569466439.db2.gz MUPSLCPEPQRKLF-UHFFFAOYSA-N 2 2 443.533 1.371 50 0 IDAALP CCOC(=O)CCc1c(C)nc2ncnn2c1N1CC[NH+](C[C@@H]2CCC[N@H+](C)C2)CC1 ZINC000022648431 520716171 /nfs/dbraw/zinc/71/61/71/520716171.db2.gz DOUCLPMEPLVZMK-GOSISDBHSA-N 2 2 429.569 1.392 50 0 IDAALP CCOC(=O)CCc1c(C)nc2ncnn2c1N1CC[NH+](C[C@@H]2CCC[N@@H+](C)C2)CC1 ZINC000022648431 520716178 /nfs/dbraw/zinc/71/61/78/520716178.db2.gz DOUCLPMEPLVZMK-GOSISDBHSA-N 2 2 429.569 1.392 50 0 IDAALP CC[NH+]1CCC(CCNC(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccc(OC)c(C)c2)CC1 ZINC000012431242 521545637 /nfs/dbraw/zinc/54/56/37/521545637.db2.gz WCPHGAMOZPRRIU-OAQYLSRUSA-N 2 2 430.593 1.932 50 0 IDAALP CC[NH+]1CCC(CCNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccc(OC)c(C)c2)CC1 ZINC000012431242 521545641 /nfs/dbraw/zinc/54/56/41/521545641.db2.gz WCPHGAMOZPRRIU-OAQYLSRUSA-N 2 2 430.593 1.932 50 0 IDAALP O=C(C[C@@H]1C(=O)NCC[N@H+]1CCCc1ccccc1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000012449322 527100184 /nfs/dbraw/zinc/10/01/84/527100184.db2.gz QPZDFZFBVDJCAM-HSZRJFAPSA-N 2 2 435.572 1.549 50 0 IDAALP O=C(C[C@@H]1C(=O)NCC[N@@H+]1CCCc1ccccc1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000012449322 527100188 /nfs/dbraw/zinc/10/01/88/527100188.db2.gz QPZDFZFBVDJCAM-HSZRJFAPSA-N 2 2 435.572 1.549 50 0 IDAALP [NH3+]CCCC[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3cnn(-c4ccccc4Cl)c3)CCN2C1=O ZINC000014741648 527177059 /nfs/dbraw/zinc/17/70/59/527177059.db2.gz ONORZAZRHZAYJG-PKOBYXMFSA-N 2 2 430.940 1.166 50 0 IDAALP [NH3+]CCCC[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3cnn(-c4ccccc4Cl)c3)CCN2C1=O ZINC000014741648 527177060 /nfs/dbraw/zinc/17/70/60/527177060.db2.gz ONORZAZRHZAYJG-PKOBYXMFSA-N 2 2 430.940 1.166 50 0 IDAALP O=C1CCCN1CCC1CC[NH+](Cc2cccc(OC[C@@H](O)C[NH+]3CCOCC3)c2)CC1 ZINC000015075045 556498859 /nfs/dbraw/zinc/49/88/59/556498859.db2.gz PBYDAEWXAJEXRW-QHCPKHFHSA-N 2 2 445.604 1.983 50 0 IDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[nH+]1 ZINC000015671362 556542689 /nfs/dbraw/zinc/54/26/89/556542689.db2.gz XDAGEZNALAOJCC-UHFFFAOYSA-N 2 2 434.541 1.187 50 0 IDAALP C[N@H+](CC[C@@H]1CCCC[NH+]1C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000072305215 556550277 /nfs/dbraw/zinc/55/02/77/556550277.db2.gz QSRGEJLNSSSVCS-SFHVURJKSA-N 2 2 440.585 1.465 50 0 IDAALP C[N@@H+](CC[C@@H]1CCCC[NH+]1C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000072305215 556550278 /nfs/dbraw/zinc/55/02/78/556550278.db2.gz QSRGEJLNSSSVCS-SFHVURJKSA-N 2 2 440.585 1.465 50 0 IDAALP C[NH+](CC[C@@H]1CCCC[N@@H+]1C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000072305215 556550279 /nfs/dbraw/zinc/55/02/79/556550279.db2.gz QSRGEJLNSSSVCS-SFHVURJKSA-N 2 2 440.585 1.465 50 0 IDAALP C[NH+](CC[C@@H]1CCCC[N@H+]1C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000072305215 556550280 /nfs/dbraw/zinc/55/02/80/556550280.db2.gz QSRGEJLNSSSVCS-SFHVURJKSA-N 2 2 440.585 1.465 50 0 IDAALP COc1ccc(C[NH2+]CCn2nc(C)cc2C)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019744161 556889925 /nfs/dbraw/zinc/88/99/25/556889925.db2.gz QFAYCDHIUXSUEM-NRFANRHFSA-N 2 2 431.581 1.285 50 0 IDAALP C[NH+]1CCN(c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)[nH+]cn2)CC1 ZINC000072117630 556898155 /nfs/dbraw/zinc/89/81/55/556898155.db2.gz NGDZREDKBJFPRP-UHFFFAOYSA-N 2 2 430.940 1.609 50 0 IDAALP C[NH+]1CCN(c2cc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)[nH+]cn2)CC1 ZINC000072119221 556898402 /nfs/dbraw/zinc/89/84/02/556898402.db2.gz XVOCWXOQLGKKBB-UHFFFAOYSA-N 2 2 436.969 1.393 50 0 IDAALP COc1cc(C[NH+]2CCN(Cc3nccn3C)CC2)ccc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000020204565 556998040 /nfs/dbraw/zinc/99/80/40/556998040.db2.gz QTYPMICCGLLLBA-NRFANRHFSA-N 2 2 445.608 1.826 50 0 IDAALP COc1cc(C[NH+]2CCN(Cc3nccn3C)CC2)ccc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000020204565 556998042 /nfs/dbraw/zinc/99/80/42/556998042.db2.gz QTYPMICCGLLLBA-NRFANRHFSA-N 2 2 445.608 1.826 50 0 IDAALP COc1ccc(CN2CC[NH+](CC(=O)N(C)C)CC2)cc1OC[C@H](O)C[NH+]1CCCCC1 ZINC000022926101 557048753 /nfs/dbraw/zinc/04/87/53/557048753.db2.gz KKPJEENKBABANO-OAQYLSRUSA-N 2 2 448.608 1.127 50 0 IDAALP COc1ccc(C[NH+]2CCN(CC(=O)N(C)C)CC2)cc1OC[C@H](O)C[NH+]1CCCCC1 ZINC000022926101 557048756 /nfs/dbraw/zinc/04/87/56/557048756.db2.gz KKPJEENKBABANO-OAQYLSRUSA-N 2 2 448.608 1.127 50 0 IDAALP CC(C)[C@@H](NC(=O)CCCCC[NH3+])C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000040367828 557414524 /nfs/dbraw/zinc/41/45/24/557414524.db2.gz UVMMSZZUYRHMOM-JOCHJYFZSA-N 2 2 432.565 1.719 50 0 IDAALP Cc1nc(N2CC[C@H](C[NH+]3CCOCC3)C2)cc(N2CC[C@H](C[NH+]3CCOCC3)C2)[nH+]1 ZINC000084271839 568796641 /nfs/dbraw/zinc/79/66/41/568796641.db2.gz CCICPYFGCQBENK-NHCUHLMSSA-N 3 2 430.597 1.102 50 0 IDAALP CCn1c2c(C(=O)N3CC[NH+](CC)CC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835873 568968918 /nfs/dbraw/zinc/96/89/18/568968918.db2.gz BKBNJAAATFWITM-UHFFFAOYSA-N 2 2 448.571 1.852 50 0 IDAALP CCn1c2c(C(=O)N3CC[NH+](CC)CC3)cnn2c(=O)c2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000064835873 568968920 /nfs/dbraw/zinc/96/89/20/568968920.db2.gz BKBNJAAATFWITM-UHFFFAOYSA-N 2 2 448.571 1.852 50 0 IDAALP Cc1ccc(S(=O)(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)c(C)c1 ZINC000017025984 569171010 /nfs/dbraw/zinc/17/10/10/569171010.db2.gz REVXREGFGXOPFA-UHFFFAOYSA-N 2 2 444.605 1.665 50 0 IDAALP COc1ccc([C@@H](CNC(=O)Nc2ccnc(C(=O)N3CC[NH+](C)CC3)c2)[NH+](C)C)cc1 ZINC000095996386 569378702 /nfs/dbraw/zinc/37/87/02/569378702.db2.gz HMFVWVVXOFSTFP-OAQYLSRUSA-N 2 2 440.548 1.902 50 0 IDAALP CCC[NH+]1CCN(c2nnc(-n3cccc3C(=O)NCCC[NH+]3CCOCC3)s2)CC1 ZINC000021535384 519861140 /nfs/dbraw/zinc/86/11/40/519861140.db2.gz BTKOSVAPTRTAKB-UHFFFAOYSA-N 2 2 447.609 1.313 50 0 IDAALP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[N@H+](C)Cc3nccn3C)cc2)CC1 ZINC000012315938 522916964 /nfs/dbraw/zinc/91/69/64/522916964.db2.gz OMGUJVGLPZHXFY-HXUWFJFHSA-N 2 2 430.549 1.677 50 0 IDAALP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3nccn3C)cc2)CC1 ZINC000012315938 522916972 /nfs/dbraw/zinc/91/69/72/522916972.db2.gz OMGUJVGLPZHXFY-HXUWFJFHSA-N 2 2 430.549 1.677 50 0 IDAALP COc1ccc(C[N@H+](C)CCc2ccccn2)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000020776439 524003425 /nfs/dbraw/zinc/00/34/25/524003425.db2.gz BERYRQSPPGXEHE-QFIPXVFZSA-N 2 2 428.577 1.752 50 0 IDAALP COc1ccc(C[N@@H+](C)CCc2ccccn2)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000020776439 524003429 /nfs/dbraw/zinc/00/34/29/524003429.db2.gz BERYRQSPPGXEHE-QFIPXVFZSA-N 2 2 428.577 1.752 50 0 IDAALP COc1ccc(C[N@H+](C)CCn2nc(C)cc2C)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000022913400 524004161 /nfs/dbraw/zinc/00/41/61/524004161.db2.gz WAFCTJUMCHLRCJ-QFIPXVFZSA-N 2 2 445.608 1.628 50 0 IDAALP COc1ccc(C[N@@H+](C)CCn2nc(C)cc2C)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000022913400 524004163 /nfs/dbraw/zinc/00/41/63/524004163.db2.gz WAFCTJUMCHLRCJ-QFIPXVFZSA-N 2 2 445.608 1.628 50 0 IDAALP OCCN1CC[NH+](Cc2cccc(OC[C@@H](O)C[N@@H+]3CCc4ccccc4C3)c2)CC1 ZINC000022851905 527553481 /nfs/dbraw/zinc/55/34/81/527553481.db2.gz ACRMZUVPFMGAPZ-DEOSSOPVSA-N 2 2 425.573 1.595 50 0 IDAALP OCCN1CC[NH+](Cc2cccc(OC[C@@H](O)C[N@H+]3CCc4ccccc4C3)c2)CC1 ZINC000022851905 527553484 /nfs/dbraw/zinc/55/34/84/527553484.db2.gz ACRMZUVPFMGAPZ-DEOSSOPVSA-N 2 2 425.573 1.595 50 0 IDAALP COc1cc(C[NH2+][C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)ccc1OCC(F)(F)F ZINC000072294581 556512559 /nfs/dbraw/zinc/51/25/59/556512559.db2.gz NQUGBSUPDCQWAD-INIZCTEOSA-N 2 2 431.455 1.659 50 0 IDAALP C[NH+]1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)[nH+]cn2)CC1 ZINC000072117748 556898201 /nfs/dbraw/zinc/89/82/01/556898201.db2.gz QRDDRURPGIMETQ-UHFFFAOYSA-N 2 2 438.504 1.018 50 0 IDAALP Cc1cc(C[NH2+]C2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)nn1C ZINC000015004823 557102209 /nfs/dbraw/zinc/10/22/09/557102209.db2.gz JHQDBVLPDOUNFN-UHFFFAOYSA-N 2 2 440.592 1.549 50 0 IDAALP COc1ccc(NC(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)cc1 ZINC000023993945 557390197 /nfs/dbraw/zinc/39/01/97/557390197.db2.gz ZQVPUYFRTWTNJR-UHFFFAOYSA-N 2 2 425.537 1.900 50 0 IDAALP CC[NH+](C)C[C@@H]1CCN(c2nc(NCCOC)nc(N3CC[C@@H](C[N@@H+](C)CC)C3)[nH+]2)C1 ZINC000229879086 557833352 /nfs/dbraw/zinc/83/33/52/557833352.db2.gz MYTIRILVWUEGQR-OALUTQOASA-N 3 2 434.633 1.486 50 0 IDAALP CC[NH+](C)C[C@@H]1CCN(c2nc(NCCOC)nc(N3CC[C@@H](C[N@H+](C)CC)C3)[nH+]2)C1 ZINC000229879086 557833354 /nfs/dbraw/zinc/83/33/54/557833354.db2.gz MYTIRILVWUEGQR-OALUTQOASA-N 3 2 434.633 1.486 50 0 IDAALP COc1ccc(C[N@H+]2CCc3c(C(=O)N4CC[NH+](C)CC4)c(OC)cc(=O)n3CC2)cc1 ZINC000299759777 568755765 /nfs/dbraw/zinc/75/57/65/568755765.db2.gz NFUFRWVCGZIVOI-UHFFFAOYSA-N 2 2 440.544 1.311 50 0 IDAALP COc1ccc(C[N@@H+]2CCc3c(C(=O)N4CC[NH+](C)CC4)c(OC)cc(=O)n3CC2)cc1 ZINC000299759777 568755766 /nfs/dbraw/zinc/75/57/66/568755766.db2.gz NFUFRWVCGZIVOI-UHFFFAOYSA-N 2 2 440.544 1.311 50 0 IDAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCSCC1 ZINC000085879625 568839153 /nfs/dbraw/zinc/83/91/53/568839153.db2.gz VLRTUOMFEOVXSR-SJORKVTESA-N 2 2 442.585 1.421 50 0 biogenic IDAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCSCC1 ZINC000085879625 568839154 /nfs/dbraw/zinc/83/91/54/568839154.db2.gz VLRTUOMFEOVXSR-SJORKVTESA-N 2 2 442.585 1.421 50 0 biogenic IDAALP CCC[NH+]1CCN(c2nnc(-n3cccc3C[NH2+]CCC[NH+]3CCOCC3)s2)CC1 ZINC000007002082 569117473 /nfs/dbraw/zinc/11/74/73/569117473.db2.gz BVYYGNWMLFDBSP-UHFFFAOYSA-N 3 2 433.626 1.673 50 0 IDAALP CC[NH+](C)C[C@@H]1CCN(c2nc(N3CC[C@H](C[N@@H+](C)CC)C3)nc(NCCOC)[nH+]2)C1 ZINC000079102977 569325651 /nfs/dbraw/zinc/32/56/51/569325651.db2.gz MYTIRILVWUEGQR-KDURUIRLSA-N 3 2 434.633 1.486 50 0 IDAALP CC[NH+](C)C[C@@H]1CCN(c2nc(N3CC[C@H](C[N@H+](C)CC)C3)nc(NCCOC)[nH+]2)C1 ZINC000079102977 569325653 /nfs/dbraw/zinc/32/56/53/569325653.db2.gz MYTIRILVWUEGQR-KDURUIRLSA-N 3 2 434.633 1.486 50 0 IDAALP CC[NH+](C)C[C@H]1CCN(c2nc(NCCOC)[nH+]c(N3CC[C@@H](C[N@H+](C)CC)C3)n2)C1 ZINC000079102977 569325655 /nfs/dbraw/zinc/32/56/55/569325655.db2.gz MYTIRILVWUEGQR-KDURUIRLSA-N 3 2 434.633 1.486 50 0 IDAALP CC[NH+](C)C[C@H]1CCN(c2nc(NCCOC)[nH+]c(N3CC[C@@H](C[N@@H+](C)CC)C3)n2)C1 ZINC000079102977 569325657 /nfs/dbraw/zinc/32/56/57/569325657.db2.gz MYTIRILVWUEGQR-KDURUIRLSA-N 3 2 434.633 1.486 50 0 IDAALP CC[NH+](C)C[C@H]1CCN(c2nc(N3CC[C@@H](C[N@@H+](C)CC)C3)nc(NCCOC)[nH+]2)C1 ZINC000079102977 569325658 /nfs/dbraw/zinc/32/56/58/569325658.db2.gz MYTIRILVWUEGQR-KDURUIRLSA-N 3 2 434.633 1.486 50 0 IDAALP CC[NH+](C)C[C@H]1CCN(c2nc(N3CC[C@@H](C[N@H+](C)CC)C3)nc(NCCOC)[nH+]2)C1 ZINC000079102977 569325660 /nfs/dbraw/zinc/32/56/60/569325660.db2.gz MYTIRILVWUEGQR-KDURUIRLSA-N 3 2 434.633 1.486 50 0 IDAALP CC[NH+](C)C[C@@H]1CCN(c2nc(NCCOC)[nH+]c(N3CC[C@H](C[N@H+](C)CC)C3)n2)C1 ZINC000079102977 569325662 /nfs/dbraw/zinc/32/56/62/569325662.db2.gz MYTIRILVWUEGQR-KDURUIRLSA-N 3 2 434.633 1.486 50 0 IDAALP CC[NH+](C)C[C@@H]1CCN(c2nc(NCCOC)[nH+]c(N3CC[C@H](C[N@@H+](C)CC)C3)n2)C1 ZINC000079102977 569325663 /nfs/dbraw/zinc/32/56/63/569325663.db2.gz MYTIRILVWUEGQR-KDURUIRLSA-N 3 2 434.633 1.486 50 0 IDAALP