smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([C@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N4CCCCC4)C3)cc2)C1)N1CCCCC1 ZINC000040375425 563137109 /nfs/dbraw/zinc/13/71/09/563137109.db2.gz WTBHVOQNZMKVDC-NSOVKSMOSA-N 2 1 494.724 4.136 1 0 JIAFMP CC(=O)N1CCC[C@H]2[C@@H](C[C@@H]3CC[C@]4(O)[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6[N@@H+](C)C5)C[C@@H]4[NH2+]3)C[C@H](C)C[C@H]21 ZINC000095910575 560058583 /nfs/dbraw/zinc/05/85/83/560058583.db2.gz RUKJFUNEPHWKAK-PEYQAROJSA-N 2 1 485.757 4.288 1 0 biogenic,in-vitro JIAFMP C[NH+](C)C[C@H]1CCC[N@@H+](CCCn2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2=O)C1 ZINC000013975056 563004822 /nfs/dbraw/zinc/00/48/22/563004822.db2.gz VXURXFPUZVZOQH-HSZRJFAPSA-N 2 1 469.633 4.494 1 0 JIAFMP CC(C)[C@@H]1[C@H]2[C@@H]3CCC[N@H+]3[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]2C(=O)N1Cc1ccc(Cl)cc1 ZINC000016051885 563012957 /nfs/dbraw/zinc/01/29/57/563012957.db2.gz LVAIBFBNGXNDPW-NLPWIYRPSA-N 2 1 451.014 4.443 1 0 in-vitro JIAFMP Cc1ccc2c(cccc2OCC[NH+]2CCC(Cc3cccc(NC(=O)C[NH+](C)C)c3)CC2)n1 ZINC000034271768 563112807 /nfs/dbraw/zinc/11/28/07/563112807.db2.gz KFSJURQYNCYVKV-UHFFFAOYSA-N 2 1 460.622 4.377 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2cccc(C[NH2+]Cc3ccccc3)c2)s1 ZINC000045303026 563187013 /nfs/dbraw/zinc/18/70/13/563187013.db2.gz KKAMBHIQYSCJSW-UHFFFAOYSA-N 2 1 455.649 4.079 1 0 JIAFMP Oc1ccc(CCCNc2nc(N3CCC[NH2+]CC3)nc(NCc3cccc4ccccc43)[nH+]2)cc1 ZINC000045335373 563190034 /nfs/dbraw/zinc/19/00/34/563190034.db2.gz ZNVIRQKNNNAVBQ-UHFFFAOYSA-N 2 1 483.620 4.187 1 0 JIAFMP CC(C)CCN(CC[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)[C@H]1Cc2ccc(O)cc2C[NH2+]1 ZINC000029134435 563097924 /nfs/dbraw/zinc/09/79/24/563097924.db2.gz OYMZFOPIGNGALP-JWCTUAFDSA-N 2 1 493.692 4.287 1 0 JIAFMP CC(C)CCN(CC[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)[C@H]1Cc2ccc(O)cc2C[NH2+]1 ZINC000029134435 563097925 /nfs/dbraw/zinc/09/79/25/563097925.db2.gz OYMZFOPIGNGALP-JWCTUAFDSA-N 2 1 493.692 4.287 1 0 JIAFMP Cc1cc(C[NH+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1O[C@@H]1CC[N@H+](C)C1 ZINC000040933987 563157084 /nfs/dbraw/zinc/15/70/84/563157084.db2.gz XZXBMHKXPUBQEP-VQTJNVASSA-N 2 1 462.421 4.389 1 0 JIAFMP Cc1cc(C[N@@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1O[C@@H]1CC[NH+](C)C1 ZINC000040933987 563157085 /nfs/dbraw/zinc/15/70/85/563157085.db2.gz XZXBMHKXPUBQEP-VQTJNVASSA-N 2 1 462.421 4.389 1 0 JIAFMP Cc1cc(C[N@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1O[C@@H]1CC[NH+](C)C1 ZINC000040933987 563157086 /nfs/dbraw/zinc/15/70/86/563157086.db2.gz XZXBMHKXPUBQEP-VQTJNVASSA-N 2 1 462.421 4.389 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2ccc(C[NH2+]C3Cc4ccccc4C3)cc2)cc1F ZINC000045201825 563178468 /nfs/dbraw/zinc/17/84/68/563178468.db2.gz DLPXISZUTYHQCQ-UHFFFAOYSA-N 2 1 493.648 4.124 1 0 JIAFMP CC[C@H](C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(OC)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[NH2+]1 ZINC000045289433 563184654 /nfs/dbraw/zinc/18/46/54/563184654.db2.gz APNWWOWCBHLGTF-GLSIXWEXSA-N 2 1 493.692 4.246 1 0 JIAFMP CC[C@H](C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(OC)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[NH2+]1 ZINC000045289433 563184655 /nfs/dbraw/zinc/18/46/55/563184655.db2.gz APNWWOWCBHLGTF-GLSIXWEXSA-N 2 1 493.692 4.246 1 0 JIAFMP CS(=O)(=O)N(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000028714189 563077496 /nfs/dbraw/zinc/07/74/96/563077496.db2.gz QDWLUINGAXKZIV-UHFFFAOYSA-N 2 1 485.053 4.203 1 0 JIAFMP C[NH+](C)CCCOc1ccccc1C[N@@H+]1CC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1 ZINC000040934703 563157580 /nfs/dbraw/zinc/15/75/80/563157580.db2.gz FRMOJTWWQMBDBU-IBGZPJMESA-N 2 1 450.410 4.328 1 0 JIAFMP C[NH+](C)CCCOc1ccccc1C[N@H+]1CC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1 ZINC000040934703 563157583 /nfs/dbraw/zinc/15/75/83/563157583.db2.gz FRMOJTWWQMBDBU-IBGZPJMESA-N 2 1 450.410 4.328 1 0 JIAFMP CC[NH+]1CCN(CC[N@H+]2CCC3([NH+](C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058592749 563208260 /nfs/dbraw/zinc/20/82/60/563208260.db2.gz QAUIZIAWRXRZHE-FSOBKABBSA-N 3 1 460.710 4.360 1 0 JIAFMP CCN1CCN(CC[N@@H+]2CCC3([NH+](C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058592749 563208261 /nfs/dbraw/zinc/20/82/61/563208261.db2.gz QAUIZIAWRXRZHE-FSOBKABBSA-N 2 1 460.710 4.360 1 0 JIAFMP CCN1CCN(CC[N@H+]2CCC3([NH+](C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058592749 563208262 /nfs/dbraw/zinc/20/82/62/563208262.db2.gz QAUIZIAWRXRZHE-FSOBKABBSA-N 2 1 460.710 4.360 1 0 JIAFMP CC(=O)Nc1ccc(C[N@@H+](C)CC2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802587 562994537 /nfs/dbraw/zinc/99/45/37/562994537.db2.gz USDXNKHVSWSQKH-UHFFFAOYSA-N 2 1 499.663 4.484 1 0 JIAFMP C[NH+](C)CCCNc1cc(-c2cccc(C[NH2+]CCCN3CCOCC3)c2)nc2ccccc21 ZINC000028641820 563072635 /nfs/dbraw/zinc/07/26/35/563072635.db2.gz WIWQYESWDNUPHZ-UHFFFAOYSA-N 2 1 461.654 4.077 1 0 JIAFMP COc1ccc([C@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCN(c5nccs5)CC4)ccc32)cc1 ZINC000028818145 563080046 /nfs/dbraw/zinc/08/00/46/563080046.db2.gz WURDXGJSSCNLKT-AREMUKBSSA-N 2 1 478.662 4.320 1 0 JIAFMP COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCN(c5nccs5)CC4)ccc32)cc1 ZINC000028818145 563080048 /nfs/dbraw/zinc/08/00/48/563080048.db2.gz WURDXGJSSCNLKT-AREMUKBSSA-N 2 1 478.662 4.320 1 0 JIAFMP COc1ccc(C[NH2+]C2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)c(C)c1 ZINC000045201694 563178277 /nfs/dbraw/zinc/17/82/77/563178277.db2.gz MOFXRIYSMVALNZ-UHFFFAOYSA-N 2 1 493.673 4.333 1 0 JIAFMP CC(=O)Nc1ccc(CC[N@H+](C)C2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802488 562994442 /nfs/dbraw/zinc/99/44/42/562994442.db2.gz AYAPTOSOXFKYOK-UHFFFAOYSA-N 2 1 499.663 4.279 1 0 JIAFMP COC[C@H]([NH2+]C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802542 562994541 /nfs/dbraw/zinc/99/45/41/562994541.db2.gz ORVWUZVNKPDYHT-MHZLTWQESA-N 2 1 458.610 4.123 1 0 JIAFMP CC[N@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2nc(-c3cccc(Br)c3)oc2C)CC1 ZINC000004101079 562932435 /nfs/dbraw/zinc/93/24/35/562932435.db2.gz XIDPKWNHTMGYLI-NRFANRHFSA-N 2 1 489.458 4.225 3 0 JIAFMP CC(=O)Nc1ccc(C[N@H+](C)C2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802485 562994449 /nfs/dbraw/zinc/99/44/49/562994449.db2.gz LRNNTEHAIWGXNI-UHFFFAOYSA-N 2 1 485.636 4.236 1 0 JIAFMP CCN(CC)C(=O)[C@@H]1CCC[NH+](CCCCCCCC[N@@H+]2CCC[C@H](C(=O)N(CC)CC)C2)C1 ZINC000029550941 563106286 /nfs/dbraw/zinc/10/62/86/563106286.db2.gz CVTVQQRVLQIZPT-WMPKNSHKSA-N 2 1 478.766 4.488 1 0 JIAFMP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](CCCCCCCC[NH+]2CCC[C@H](C(=O)N(CC)CC)C2)C1 ZINC000029550941 563106287 /nfs/dbraw/zinc/10/62/87/563106287.db2.gz CVTVQQRVLQIZPT-WMPKNSHKSA-N 2 1 478.766 4.488 1 0 JIAFMP CCN(CC)C(=O)[C@@H]1CCC[N@H+](CCCCCCCC[NH+]2CCC[C@H](C(=O)N(CC)CC)C2)C1 ZINC000029550941 563106288 /nfs/dbraw/zinc/10/62/88/563106288.db2.gz CVTVQQRVLQIZPT-WMPKNSHKSA-N 2 1 478.766 4.488 1 0 JIAFMP O=C(N[C@H]1CC[N@@H+](CCc2ccc(OC3CC[NH2+]CC3)cc2)C1)c1ccc(Cl)c(Cl)c1 ZINC000034310736 563113008 /nfs/dbraw/zinc/11/30/08/563113008.db2.gz DPNJNFFAQJQRRQ-IBGZPJMESA-N 2 1 462.421 4.171 1 0 JIAFMP COc1ccc(/C=C/C(=O)N2CCc3cc4[nH+]ccc(N5CC[N@@H+]6CCC[C@H]6C5)c4cc32)cc1 ZINC000045168724 563173817 /nfs/dbraw/zinc/17/38/17/563173817.db2.gz APTKQQCKEADZNM-OUZREKFBSA-N 2 1 454.574 4.130 1 0 JIAFMP COc1ccc(/C=C/C(=O)N2CCc3cc4[nH+]ccc(N5CC[N@H+]6CCC[C@H]6C5)c4cc32)cc1 ZINC000045168724 563173818 /nfs/dbraw/zinc/17/38/18/563173818.db2.gz APTKQQCKEADZNM-OUZREKFBSA-N 2 1 454.574 4.130 1 0 JIAFMP CN1CCN(CCC[NH2+]Cc2cccc(-c3ccc(C[NH2+]CCc4ccccc4)cc3)c2)CC1 ZINC000045168946 563174075 /nfs/dbraw/zinc/17/40/75/563174075.db2.gz IVAUDYHJXSRXDC-UHFFFAOYSA-N 2 1 456.678 4.413 1 0 JIAFMP COc1ccc(CNCCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]Cc2ccc(OC)cc2)cc1 ZINC000027652411 563048697 /nfs/dbraw/zinc/04/86/97/563048697.db2.gz YFLVFXUELNRZKO-UHFFFAOYSA-N 3 1 484.729 4.493 1 0 JIAFMP COc1cccc([C@]2(C)CC[N@H+](C[C@@H](NC(=O)[C@@]3(C)Cc4ccc(O)cc4C[NH2+]3)C(C)C)C[C@@H]2C)c1 ZINC000045316426 563187537 /nfs/dbraw/zinc/18/75/37/563187537.db2.gz HNHYIRHXMLIHPZ-CVPYSTOQSA-N 2 1 493.692 4.246 1 0 JIAFMP COc1cccc([C@]2(C)CC[N@@H+](C[C@@H](NC(=O)[C@@]3(C)Cc4ccc(O)cc4C[NH2+]3)C(C)C)C[C@@H]2C)c1 ZINC000045316426 563187538 /nfs/dbraw/zinc/18/75/38/563187538.db2.gz HNHYIRHXMLIHPZ-CVPYSTOQSA-N 2 1 493.692 4.246 1 0 JIAFMP CC[N@@H+]1CCC[C@H]1CNC(=O)c1cccc(C[NH+]2CCN(c3ccccc3OC(C)C)CC2)c1 ZINC000013779662 562991592 /nfs/dbraw/zinc/99/15/92/562991592.db2.gz GSFRIQFLKZOXIJ-VWLOTQADSA-N 2 1 464.654 4.010 1 0 JIAFMP CC[N@H+]1CCC[C@H]1CNC(=O)c1cccc(C[NH+]2CCN(c3ccccc3OC(C)C)CC2)c1 ZINC000013779662 562991593 /nfs/dbraw/zinc/99/15/93/562991593.db2.gz GSFRIQFLKZOXIJ-VWLOTQADSA-N 2 1 464.654 4.010 1 0 JIAFMP COc1ccc2[nH+]ccc(-n3ncc4c3CC[C@H]([NH2+]Cc3ccc5c(c3)NC(=O)CS5)C4)c2c1 ZINC000028703204 563074877 /nfs/dbraw/zinc/07/48/77/563074877.db2.gz OHYUCHBMOYNPLB-SFHVURJKSA-N 2 1 471.586 4.120 1 0 JIAFMP O=C([C@@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N4CCCCC4)C3)cc2)C1)N1CCCCC1 ZINC000029544774 563105857 /nfs/dbraw/zinc/10/58/57/563105857.db2.gz WTBHVOQNZMKVDC-HNRBIFIRSA-N 2 1 494.724 4.136 1 0 JIAFMP O=C([C@@H]1CCC[N@@H+](Cc2ccc(C[NH+]3CCC[C@H](C(=O)N4CCCCC4)C3)cc2)C1)N1CCCCC1 ZINC000029544774 563105859 /nfs/dbraw/zinc/10/58/59/563105859.db2.gz WTBHVOQNZMKVDC-HNRBIFIRSA-N 2 1 494.724 4.136 1 0 JIAFMP O=C([C@@H]1CCC[N@H+](Cc2ccc(C[NH+]3CCC[C@H](C(=O)N4CCCCC4)C3)cc2)C1)N1CCCCC1 ZINC000029544774 563105861 /nfs/dbraw/zinc/10/58/61/563105861.db2.gz WTBHVOQNZMKVDC-HNRBIFIRSA-N 2 1 494.724 4.136 1 0 JIAFMP COc1ccc(C[NH2+]C2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000045189289 563175209 /nfs/dbraw/zinc/17/52/09/563175209.db2.gz RLKHVICSHVJIPF-UHFFFAOYSA-N 2 1 479.646 4.025 1 0 JIAFMP CCC[N@@H+](CCN1CCN(c2cc[nH+]c3c(O)cccc23)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000045374148 563193988 /nfs/dbraw/zinc/19/39/88/563193988.db2.gz XNAZWCRZSGGAMO-HSZRJFAPSA-N 2 1 460.622 4.038 1 0 JIAFMP COc1ccc([C@@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCN(c5nccs5)CC4)ccc32)cc1 ZINC000028818143 563080070 /nfs/dbraw/zinc/08/00/70/563080070.db2.gz WURDXGJSSCNLKT-SANMLTNESA-N 2 1 478.662 4.320 1 0 JIAFMP COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCN(c5nccs5)CC4)ccc32)cc1 ZINC000028818143 563080071 /nfs/dbraw/zinc/08/00/71/563080071.db2.gz WURDXGJSSCNLKT-SANMLTNESA-N 2 1 478.662 4.320 1 0 JIAFMP CC(=O)N1CCC[C@H]2[C@@H](C[C@H]3CC[C@]4(O)[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6[N@@H+](C)C5)C[C@H]4[NH2+]3)C[C@H](C)C[C@H]21 ZINC000044352062 563172187 /nfs/dbraw/zinc/17/21/87/563172187.db2.gz RUKJFUNEPHWKAK-YYROYYRNSA-N 2 1 485.757 4.288 1 0 JIAFMP COc1ccc(C[NH2+]Cc2ccsc2)cc1-c1ccc(S(=O)(=O)NCC[NH+]2CCCC2)s1 ZINC000045194878 563177254 /nfs/dbraw/zinc/17/72/54/563177254.db2.gz BYBPLBADGJZBQG-UHFFFAOYSA-N 2 1 491.704 4.149 1 0 JIAFMP Oc1ccc(CCCNc2nc(N3CC[NH2+]CC3)nc(NCc3ccccc3-c3ccccc3)[nH+]2)cc1 ZINC000045210913 563179496 /nfs/dbraw/zinc/17/94/96/563179496.db2.gz VXYDXZMTAZLRPX-UHFFFAOYSA-N 2 1 495.631 4.311 1 0 JIAFMP CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC[C@H]1Cc2ccc(O)cc2C[NH2+]1 ZINC000022930272 563018086 /nfs/dbraw/zinc/01/80/86/563018086.db2.gz LJPJZWBRUZUDAA-BZPPDAAYSA-N 2 1 451.655 4.026 1 0 JIAFMP [NH3+][C@H](Cc1ccccc1)CN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360834 563020054 /nfs/dbraw/zinc/02/00/54/563020054.db2.gz RYTXLXDKGBGSQO-HHHXNRCGSA-N 2 1 465.588 4.258 1 0 JIAFMP NC(=O)c1cccc(C[N@@H+]2Cc3ccccc3OC3(CC[NH+](Cc4c[nH]c5cnccc45)CC3)C2)c1 ZINC000045167371 563173152 /nfs/dbraw/zinc/17/31/52/563173152.db2.gz CKIXBMDNCWXWNJ-UHFFFAOYSA-N 2 1 481.600 4.091 1 0 JIAFMP NC(=O)c1cccc(C[N@H+]2Cc3ccccc3OC3(CC[NH+](Cc4c[nH]c5cnccc45)CC3)C2)c1 ZINC000045167371 563173153 /nfs/dbraw/zinc/17/31/53/563173153.db2.gz CKIXBMDNCWXWNJ-UHFFFAOYSA-N 2 1 481.600 4.091 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2ccc(C[NH2+]Cc3ccc(F)cc3)cc2)s1 ZINC000045190730 563175624 /nfs/dbraw/zinc/17/56/24/563175624.db2.gz LIKMDVPEYKEAAG-UHFFFAOYSA-N 2 1 473.639 4.218 1 0 JIAFMP O=C(COc1ccccc1Cl)N1CCc2cc3[nH+]ccc(N4CC[N@@H+]5CCC[C@H]5C4)c3cc21 ZINC000045302071 563185983 /nfs/dbraw/zinc/18/59/83/563185983.db2.gz XMTUEDXPXFCLMS-IBGZPJMESA-N 2 1 462.981 4.141 1 0 JIAFMP O=C(COc1ccccc1Cl)N1CCc2cc3[nH+]ccc(N4CC[N@H+]5CCC[C@H]5C4)c3cc21 ZINC000045302071 563185984 /nfs/dbraw/zinc/18/59/84/563185984.db2.gz XMTUEDXPXFCLMS-IBGZPJMESA-N 2 1 462.981 4.141 1 0 JIAFMP CC[N@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2nc(-c3cccc(Br)c3)oc2C)CC1 ZINC000004101076 562932415 /nfs/dbraw/zinc/93/24/15/562932415.db2.gz XIDPKWNHTMGYLI-OAQYLSRUSA-N 2 1 489.458 4.225 3 0 JIAFMP COc1ccc2[nH+]ccc(-n3ncc4c3CC[C@@H]([NH2+]Cc3ccc5c(c3)NC(=O)CS5)C4)c2c1 ZINC000028703206 563074846 /nfs/dbraw/zinc/07/48/46/563074846.db2.gz OHYUCHBMOYNPLB-GOSISDBHSA-N 2 1 471.586 4.120 1 0 JIAFMP Cc1ccc(O)c(Cn2c3cccc(C)c3[nH+]c2NC2CC[NH+](C[C@H](O)C(C)(C)C)CC2)n1 ZINC000028710363 563076077 /nfs/dbraw/zinc/07/60/77/563076077.db2.gz YPULKFFGNHVHJX-QHCPKHFHSA-N 2 1 451.615 4.085 1 0 JIAFMP COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCN(c5cc[nH+]cc5)CC4)ccc32)cc1 ZINC000028818152 563080005 /nfs/dbraw/zinc/08/00/05/563080005.db2.gz NLMXEWVGDSQUMB-GDLZYMKVSA-N 3 1 472.633 4.259 1 0 JIAFMP COc1ccc([C@H]2C[N@H+](C)Cc3cc(OCCCN4CCN(c5cc[nH+]cc5)CC4)ccc32)cc1 ZINC000028818152 563080007 /nfs/dbraw/zinc/08/00/07/563080007.db2.gz NLMXEWVGDSQUMB-GDLZYMKVSA-N 2 1 472.633 4.259 1 0 JIAFMP COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCCN4CCN(c5cc[nH+]cc5)CC4)ccc32)cc1 ZINC000028818152 563080009 /nfs/dbraw/zinc/08/00/09/563080009.db2.gz NLMXEWVGDSQUMB-GDLZYMKVSA-N 2 1 472.633 4.259 1 0 JIAFMP CC(C)[C@H]([NH3+])c1cccc(F)c1N1CCN(C(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028824180 563081853 /nfs/dbraw/zinc/08/18/53/563081853.db2.gz CTSJMFLSAKXODO-ZDXQCDESSA-N 2 1 473.036 4.129 1 0 JIAFMP c1cnn(-c2ccc([C@@H]3C[N@@H+]4CCC[C@@H]4c4cc(OCCC[NH+]5CCOCC5)ccc43)cc2)c1 ZINC000028903352 563086373 /nfs/dbraw/zinc/08/63/73/563086373.db2.gz JCEWQICHOLLRDL-WUFINQPMSA-N 2 1 458.606 4.256 1 0 JIAFMP c1cnn(-c2ccc([C@@H]3C[N@H+]4CCC[C@@H]4c4cc(OCCC[NH+]5CCOCC5)ccc43)cc2)c1 ZINC000028903352 563086374 /nfs/dbraw/zinc/08/63/74/563086374.db2.gz JCEWQICHOLLRDL-WUFINQPMSA-N 2 1 458.606 4.256 1 0 JIAFMP O=C([C@@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@@H](C(=O)N4CCCCC4)C3)cc2)C1)N1CCCCC1 ZINC000029544765 563105851 /nfs/dbraw/zinc/10/58/51/563105851.db2.gz WTBHVOQNZMKVDC-VSGBNLITSA-N 2 1 494.724 4.136 1 0 JIAFMP C[NH+](C)CCOc1ccc(-c2[nH]c3nc[nH+]c(NC[C@@H]4CC[C@H]4O)c3c2-c2ccccc2)cc1 ZINC000039470904 563136837 /nfs/dbraw/zinc/13/68/37/563136837.db2.gz KETKNUMQXCOGMK-RBBKRZOGSA-N 2 1 457.578 4.415 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2cccc(C[NH2+]Cc3ccc(F)cc3)c2)cc1F ZINC000045167805 563173410 /nfs/dbraw/zinc/17/34/10/563173410.db2.gz IUGOWBOIQZYFAX-UHFFFAOYSA-N 2 1 485.600 4.296 1 0 JIAFMP Cc1cc(C(=O)N[C@H]2CC[N@H+](Cc3ccc(OCCC[NH+](C)C)cc3)C2)ccc1Br ZINC000028472684 563065633 /nfs/dbraw/zinc/06/56/33/563065633.db2.gz KEESKYWYRHJJOM-NRFANRHFSA-N 2 1 474.443 4.092 1 0 JIAFMP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(c3)NC(=O)CS5)C4)c2c1 ZINC000028703200 563074869 /nfs/dbraw/zinc/07/48/69/563074869.db2.gz USSQNKOMDASVHX-SFHVURJKSA-N 2 1 471.586 4.120 1 0 JIAFMP Oc1ccc(CCNc2nc(N3CC[NH2+]CC3)nc(NCc3ccc4cc(Cl)ccc4c3)[nH+]2)cc1 ZINC000045226625 563179807 /nfs/dbraw/zinc/17/98/07/563179807.db2.gz PZIJTCRQDIUYAI-UHFFFAOYSA-N 2 1 490.011 4.060 1 0 JIAFMP C[NH+]1CCC([NH2+]Cc2ccc(-c3ccc(S(=O)(=O)NCc4ccccc4)s3)cc2)CC1 ZINC000045194445 563177153 /nfs/dbraw/zinc/17/71/53/563177153.db2.gz OBGBHBYBOQINJE-UHFFFAOYSA-N 2 1 455.649 4.077 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2ccc(C[NH2+]Cc3ccsc3)cc2)s1 ZINC000045227369 563180051 /nfs/dbraw/zinc/18/00/51/563180051.db2.gz CVOAPYXNEVRSRT-UHFFFAOYSA-N 2 1 461.678 4.141 1 0 JIAFMP CCC[N@@H+](CCN1CCN(c2cc[nH+]c3c(O)cccc23)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000045374152 563194002 /nfs/dbraw/zinc/19/40/02/563194002.db2.gz XNAZWCRZSGGAMO-QHCPKHFHSA-N 2 1 460.622 4.038 1 0 JIAFMP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)NC(=O)CS5)C4)c2c1 ZINC000028703202 563074882 /nfs/dbraw/zinc/07/48/82/563074882.db2.gz USSQNKOMDASVHX-GOSISDBHSA-N 2 1 471.586 4.120 1 0 JIAFMP [NH3+]CCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000034582030 563113844 /nfs/dbraw/zinc/11/38/44/563113844.db2.gz BABFYCSPNDKXRI-UHFFFAOYSA-N 2 1 489.085 4.233 1 0 JIAFMP C[N@H+]1CC[C@@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4ccc(F)c(F)c4)C3)c3ccccc23)C1 ZINC000045168801 563173940 /nfs/dbraw/zinc/17/39/40/563173940.db2.gz YTFHBFKCVFDSSX-LEWJYISDSA-N 2 1 465.544 4.205 1 0 JIAFMP C[NH+]1CC[C@@H](Oc2ccc(C[N@@H+]3CC[C@H](NC(=O)c4ccc(F)c(F)c4)C3)c3ccccc23)C1 ZINC000045168801 563173941 /nfs/dbraw/zinc/17/39/41/563173941.db2.gz YTFHBFKCVFDSSX-LEWJYISDSA-N 2 1 465.544 4.205 1 0 JIAFMP C[NH+]1CC[C@@H](Oc2ccc(C[N@H+]3CC[C@H](NC(=O)c4ccc(F)c(F)c4)C3)c3ccccc23)C1 ZINC000045168801 563173942 /nfs/dbraw/zinc/17/39/42/563173942.db2.gz YTFHBFKCVFDSSX-LEWJYISDSA-N 2 1 465.544 4.205 1 0 JIAFMP CCc1[nH+]c2ccc(C(=O)NCc3ccc(OC)cc3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061908843 563210834 /nfs/dbraw/zinc/21/08/34/563210834.db2.gz GKDRTHCKVQWKKE-UHFFFAOYSA-N 2 1 465.642 4.249 3 0 JIAFMP C[NH+](C)C[C@@H]1CCC[N@@H+](CCCn2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2=O)C1 ZINC000003819303 562929159 /nfs/dbraw/zinc/92/91/59/562929159.db2.gz VXURXFPUZVZOQH-QHCPKHFHSA-N 2 1 469.633 4.494 1 0 JIAFMP C[N@@H+](CC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](CO)c1ccccc1 ZINC000013802612 562994529 /nfs/dbraw/zinc/99/45/29/562994529.db2.gz LUHMTHZMSOUWSU-NDEPHWFRSA-N 2 1 472.637 4.059 1 0 JIAFMP C[N@H+]1CCC[C@H]1CC[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000013836734 563001602 /nfs/dbraw/zinc/00/16/02/563001602.db2.gz LHTYYTSEXVREGZ-MHZLTWQESA-N 3 1 464.698 4.065 1 0 JIAFMP COc1cc2[nH+]c(N3CCC([NH+]4CCCC4)CC3)nc(NCCc3ccccc3)c2cc1OC ZINC000040395305 563139099 /nfs/dbraw/zinc/13/90/99/563139099.db2.gz DLVFKSQCSGECLA-UHFFFAOYSA-N 2 1 461.610 4.366 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2cccc(C[NH2+]Cc3ccsc3)c2)s1 ZINC000045303027 563186925 /nfs/dbraw/zinc/18/69/25/563186925.db2.gz LRNMPCFDOPFHIX-UHFFFAOYSA-N 2 1 461.678 4.141 1 0 JIAFMP C[N@H+]1CC[C@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4cc(F)cc(F)c4)C3)c3ccccc23)C1 ZINC000045167247 563173043 /nfs/dbraw/zinc/17/30/43/563173043.db2.gz SURAICZFJDXVBZ-GOTSBHOMSA-N 2 1 465.544 4.205 1 0 JIAFMP C[NH+]1CC[C@H](Oc2ccc(C[N@@H+]3CC[C@H](NC(=O)c4cc(F)cc(F)c4)C3)c3ccccc23)C1 ZINC000045167247 563173044 /nfs/dbraw/zinc/17/30/44/563173044.db2.gz SURAICZFJDXVBZ-GOTSBHOMSA-N 2 1 465.544 4.205 1 0 JIAFMP C[NH+]1CC[C@H](Oc2ccc(C[N@H+]3CC[C@H](NC(=O)c4cc(F)cc(F)c4)C3)c3ccccc23)C1 ZINC000045167247 563173045 /nfs/dbraw/zinc/17/30/45/563173045.db2.gz SURAICZFJDXVBZ-GOTSBHOMSA-N 2 1 465.544 4.205 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2ccc(C[NH2+]C3Cc4ccccc4C3)cc2)s1 ZINC000045168387 563173632 /nfs/dbraw/zinc/17/36/32/563173632.db2.gz RHNZCFHGZRTNQG-UHFFFAOYSA-N 2 1 481.687 4.046 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2cccc(C[NH2+]C3Cc4ccccc4C3)c2)cc1F ZINC000045202534 563178907 /nfs/dbraw/zinc/17/89/07/563178907.db2.gz IEJPYHHLCALOLK-UHFFFAOYSA-N 2 1 493.648 4.124 1 0 JIAFMP COc1ccc2c(c1)C[NH2+][C@@](C)(C(=O)N[C@H](C[N@@H+]1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2 ZINC000045288421 563184498 /nfs/dbraw/zinc/18/44/98/563184498.db2.gz IBZAUPIJZFFUQN-CVPYSTOQSA-N 2 1 493.692 4.246 1 0 JIAFMP COc1ccc2c(c1)C[NH2+][C@@](C)(C(=O)N[C@H](C[N@H+]1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2 ZINC000045288421 563184500 /nfs/dbraw/zinc/18/45/00/563184500.db2.gz IBZAUPIJZFFUQN-CVPYSTOQSA-N 2 1 493.692 4.246 1 0 JIAFMP C[NH+]1CCC([NH2+]Cc2ccc(-c3ccc(S(=O)(=O)NCc4ccccc4)c(F)c3)cc2)CC1 ZINC000045322352 563188438 /nfs/dbraw/zinc/18/84/38/563188438.db2.gz AGYXCEGDNLXGCZ-UHFFFAOYSA-N 2 1 467.610 4.155 1 0 JIAFMP CC(C)[N@@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3C[NH+](C)C)CC2)C1 ZINC000028959698 563088861 /nfs/dbraw/zinc/08/88/61/563088861.db2.gz QGFKHRZNGAUKOW-LOSJGSFVSA-N 2 1 469.073 4.174 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2ccc(C[NH2+]Cc3ccccc3)cc2)cc1F ZINC000045336801 563190305 /nfs/dbraw/zinc/19/03/05/563190305.db2.gz JJHJBMPJYNWNNQ-UHFFFAOYSA-N 2 1 467.610 4.157 1 0 JIAFMP CCc1[nH+]c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061896321 563209784 /nfs/dbraw/zinc/20/97/84/563209784.db2.gz TXMLIDNQNTXMIP-UHFFFAOYSA-N 2 1 490.696 4.273 3 0 JIAFMP CN1C(=O)OC[C@@H]1Cc1ccc2[nH]cc(CC[N@H+]3CC[C@@H](C[NH+](C)Cc4ccccc4)C3)c2c1 ZINC000013794120 562992849 /nfs/dbraw/zinc/99/28/49/562992849.db2.gz BDAPYHMNZXWDPN-ZCYQVOJMSA-N 2 1 460.622 4.157 1 0 JIAFMP CN1C(=O)OC[C@@H]1Cc1ccc2[nH]cc(CC[NH+]3CC[C@@H](C[N@H+](C)Cc4ccccc4)C3)c2c1 ZINC000013794120 562992850 /nfs/dbraw/zinc/99/28/50/562992850.db2.gz BDAPYHMNZXWDPN-ZCYQVOJMSA-N 2 1 460.622 4.157 1 0 JIAFMP CN1C(=O)OC[C@@H]1Cc1ccc2[nH]cc(CC[NH+]3CC[C@@H](C[N@@H+](C)Cc4ccccc4)C3)c2c1 ZINC000013794120 562992851 /nfs/dbraw/zinc/99/28/51/562992851.db2.gz BDAPYHMNZXWDPN-ZCYQVOJMSA-N 2 1 460.622 4.157 1 0 JIAFMP [NH3+][C@@H](Cc1ccccc1)CN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360832 563020096 /nfs/dbraw/zinc/02/00/96/563020096.db2.gz RYTXLXDKGBGSQO-MHZLTWQESA-N 2 1 465.588 4.258 1 0 JIAFMP COc1cc(CC[N@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1OC1CC[NH2+]CC1 ZINC000040933866 563157050 /nfs/dbraw/zinc/15/70/50/563157050.db2.gz RZFGICQKAHZQLJ-IBGZPJMESA-N 2 1 492.447 4.180 1 0 JIAFMP Cc1cc(C[NH+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1O[C@H]1CC[N@H+](C)C1 ZINC000040933988 563157056 /nfs/dbraw/zinc/15/70/56/563157056.db2.gz XZXBMHKXPUBQEP-PMACEKPBSA-N 2 1 462.421 4.389 1 0 JIAFMP Cc1cc(C[N@@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1O[C@H]1CC[NH+](C)C1 ZINC000040933988 563157057 /nfs/dbraw/zinc/15/70/57/563157057.db2.gz XZXBMHKXPUBQEP-PMACEKPBSA-N 2 1 462.421 4.389 1 0 JIAFMP Cc1cc(C[N@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1O[C@H]1CC[NH+](C)C1 ZINC000040933988 563157058 /nfs/dbraw/zinc/15/70/58/563157058.db2.gz XZXBMHKXPUBQEP-PMACEKPBSA-N 2 1 462.421 4.389 1 0 JIAFMP NC(=O)C[N@H+]1CCC[C@](c2ccccc2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C1 ZINC000040975093 563161840 /nfs/dbraw/zinc/16/18/40/563161840.db2.gz YPIYIPYCTOJYAU-VWLOTQADSA-N 2 1 470.455 4.180 1 0 JIAFMP C[N@H+]1CC[C@@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4cc(F)cc(F)c4)C3)c3ccccc23)C1 ZINC000045167249 563173063 /nfs/dbraw/zinc/17/30/63/563173063.db2.gz SURAICZFJDXVBZ-XZOQPEGZSA-N 2 1 465.544 4.205 1 0 JIAFMP C[NH+]1CC[C@@H](Oc2ccc(C[N@@H+]3CC[C@H](NC(=O)c4cc(F)cc(F)c4)C3)c3ccccc23)C1 ZINC000045167249 563173064 /nfs/dbraw/zinc/17/30/64/563173064.db2.gz SURAICZFJDXVBZ-XZOQPEGZSA-N 2 1 465.544 4.205 1 0 JIAFMP C[NH+]1CC[C@@H](Oc2ccc(C[N@H+]3CC[C@H](NC(=O)c4cc(F)cc(F)c4)C3)c3ccccc23)C1 ZINC000045167249 563173065 /nfs/dbraw/zinc/17/30/65/563173065.db2.gz SURAICZFJDXVBZ-XZOQPEGZSA-N 2 1 465.544 4.205 1 0 JIAFMP COc1ccc(C[NH2+]CCCN2CC[NH+](CCCNc3cc[nH+]c4cc(Cl)ccc34)CC2)cc1 ZINC000027645516 563048307 /nfs/dbraw/zinc/04/83/07/563048307.db2.gz RTYBEMRAXWNHLF-UHFFFAOYSA-N 3 1 482.072 4.496 1 0 JIAFMP CC1([NH3+])CC[NH+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028903121 563086378 /nfs/dbraw/zinc/08/63/78/563086378.db2.gz XBSPHUIHEWDMHZ-UHFFFAOYSA-N 2 1 484.583 4.323 1 0 JIAFMP C[NH+](C)CCCOc1cccc(C[N@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000040934243 563157328 /nfs/dbraw/zinc/15/73/28/563157328.db2.gz XNWHIBBXUYCAME-IBGZPJMESA-N 2 1 450.410 4.328 1 0 JIAFMP NC(=O)C[N@H+]1CCC[C@@](c2ccccc2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C1 ZINC000040975095 563161905 /nfs/dbraw/zinc/16/19/05/563161905.db2.gz YPIYIPYCTOJYAU-RUZDIDTESA-N 2 1 470.455 4.180 1 0 JIAFMP C[NH+]1CCC([NH2+]Cc2cccc(-c3ccc(S(=O)(=O)NCc4ccccc4)c(F)c3)c2)CC1 ZINC000045167529 563173195 /nfs/dbraw/zinc/17/31/95/563173195.db2.gz ZYACJRJOWARQPI-UHFFFAOYSA-N 2 1 467.610 4.155 1 0 JIAFMP CCC[N@@H+](CCN1CCN(c2cc[nH+]c3c(O)cccc23)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000045374156 563194103 /nfs/dbraw/zinc/19/41/03/563194103.db2.gz SWEZRIWMOXWKPT-JOCHJYFZSA-N 2 1 460.622 4.038 1 0 JIAFMP Cc1c(C(=O)Nc2ccccc2)[n+](=O)c2cc(C[N@H+](C)C/C=C/c3ccccc3)ccc2n1O ZINC000049807462 563204204 /nfs/dbraw/zinc/20/42/04/563204204.db2.gz BWEFGGVHNIYTBF-FMIVXFBMSA-O 2 1 455.538 4.499 1 0 JIAFMP Cc1c(C(=O)Nc2ccccc2)[n+](=O)c2cc(C[N@@H+](C)C/C=C/c3ccccc3)ccc2n1O ZINC000049807462 563204205 /nfs/dbraw/zinc/20/42/05/563204205.db2.gz BWEFGGVHNIYTBF-FMIVXFBMSA-O 2 1 455.538 4.499 1 0 JIAFMP CCN(CC)C(=O)[C@H]1CCC[NH+](CCCCCCCC[N@@H+]2CCC[C@H](C(=O)N(CC)CC)C2)C1 ZINC000040374930 563137118 /nfs/dbraw/zinc/13/71/18/563137118.db2.gz CVTVQQRVLQIZPT-UIOOFZCWSA-N 2 1 478.766 4.488 1 0 JIAFMP COc1ccc(C[NH2+]C2CC[NH+](C)CC2)cc1-c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000045193784 563176763 /nfs/dbraw/zinc/17/67/63/563176763.db2.gz FVYRLJBZCMSMDN-UHFFFAOYSA-N 2 1 479.646 4.025 1 0 JIAFMP O=C(N[C@H]1CC[N@H+](CCc2ccc(O[C@H]3CC[NH2+]C3)c(Cl)c2)C1)c1ccc(Cl)c(Cl)c1 ZINC000045201603 563178390 /nfs/dbraw/zinc/17/83/90/563178390.db2.gz CTZCHXJEGOZPSW-ROUUACIJSA-N 2 1 482.839 4.434 1 0 JIAFMP O=C(N[C@H]1CC[N@@H+](CCc2ccc(O[C@H]3CC[NH2+]C3)c(Cl)c2)C1)c1ccc(Cl)c(Cl)c1 ZINC000045201603 563178391 /nfs/dbraw/zinc/17/83/91/563178391.db2.gz CTZCHXJEGOZPSW-ROUUACIJSA-N 2 1 482.839 4.434 1 0 JIAFMP Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC5CC[NH2+]CC5)c4)c3)cc12 ZINC000014961789 563008449 /nfs/dbraw/zinc/00/84/49/563008449.db2.gz ONYHXSRUAIWPON-DEOSSOPVSA-N 2 1 471.605 4.261 1 0 JIAFMP C[N@@H+](CC1CCCCC1)CC1(O)CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000026996001 563038789 /nfs/dbraw/zinc/03/87/89/563038789.db2.gz RJAHYDKBYWQINJ-UHFFFAOYSA-N 2 1 464.658 4.020 1 0 JIAFMP O=C(N[C@H]1CC[N@H+](CCc2ccc(OC3CC[NH2+]CC3)c(F)c2)C1)c1ccc(Cl)c(Cl)c1 ZINC000040919273 563156643 /nfs/dbraw/zinc/15/66/43/563156643.db2.gz IRRVNEGGDLUGOL-SFHVURJKSA-N 2 1 480.411 4.310 1 0 JIAFMP CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cccc(C[NH+]2CCN(c3ccccc3OC(C)C)CC2)c1 ZINC000013779661 562991535 /nfs/dbraw/zinc/99/15/35/562991535.db2.gz GSFRIQFLKZOXIJ-RUZDIDTESA-N 2 1 464.654 4.010 1 0 JIAFMP CC[N@H+]1CCC[C@@H]1CNC(=O)c1cccc(C[NH+]2CCN(c3ccccc3OC(C)C)CC2)c1 ZINC000013779661 562991537 /nfs/dbraw/zinc/99/15/37/562991537.db2.gz GSFRIQFLKZOXIJ-RUZDIDTESA-N 2 1 464.654 4.010 1 0 JIAFMP COc1cccc(CNC(=O)c2ccnc(-c3cccc(C[N@H+](C)C4CC[NH+](C)CC4)c3)c2)c1 ZINC000045168716 563173822 /nfs/dbraw/zinc/17/38/22/563173822.db2.gz SGZHBASBQYZFBK-UHFFFAOYSA-N 2 1 458.606 4.213 1 0 JIAFMP COc1cccc(CNC(=O)c2ccnc(-c3cccc(C[N@@H+](C)C4CC[NH+](C)CC4)c3)c2)c1 ZINC000045168716 563173823 /nfs/dbraw/zinc/17/38/23/563173823.db2.gz SGZHBASBQYZFBK-UHFFFAOYSA-N 2 1 458.606 4.213 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2ccc(C[NH2+]Cc3ccsc3)cc2)cc1F ZINC000045228462 563180394 /nfs/dbraw/zinc/18/03/94/563180394.db2.gz UETCDVOYXXPNJP-UHFFFAOYSA-N 2 1 473.639 4.218 1 0 JIAFMP COc1ccc(C[NH2+]Cc2ccccc2)cc1-c1ccc(S(=O)(=O)NCC[NH+]2CCCC2)c(F)c1 ZINC000045230064 563181050 /nfs/dbraw/zinc/18/10/50/563181050.db2.gz NJYMLOGGGXYJIF-UHFFFAOYSA-N 2 1 497.636 4.165 1 0 JIAFMP Cc1cc(-c2ccc(C[NH2+]C3CC[NH+](C)CC3)cc2)ccc1S(=O)(=O)NCc1ccccc1 ZINC000045230422 563181229 /nfs/dbraw/zinc/18/12/29/563181229.db2.gz GXPDHWUARRMNOM-UHFFFAOYSA-N 2 1 463.647 4.324 1 0 JIAFMP CC[C@H](C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@]1(C)Cc2ccc(O)cc2C[NH2+]1 ZINC000045288423 563184490 /nfs/dbraw/zinc/18/44/90/563184490.db2.gz WGPUDGSVDRPEIT-ZXBQXJGLSA-N 2 1 493.692 4.333 1 0 JIAFMP CC[C@H](C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@]1(C)Cc2ccc(O)cc2C[NH2+]1 ZINC000045288423 563184492 /nfs/dbraw/zinc/18/44/92/563184492.db2.gz WGPUDGSVDRPEIT-ZXBQXJGLSA-N 2 1 493.692 4.333 1 0 JIAFMP COc1cc2c(cc1OCCCC(C)C)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058568979 563207521 /nfs/dbraw/zinc/20/75/21/563207521.db2.gz BHTMDPGDPXZJBX-UHFFFAOYSA-N 2 1 484.689 4.101 1 0 JIAFMP Cc1cccc(CCc2ccc3[nH+]c(NC4CCN(CC[NH3+])CC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134035 563097702 /nfs/dbraw/zinc/09/77/02/563097702.db2.gz LEXAHGNGILRDIJ-UHFFFAOYSA-N 2 1 498.675 4.422 1 0 JIAFMP C[NH+]1CCN(c2cc[nH+]c3cc4c(cc32)N(C(=O)Nc2ccc3c(c2)CCCC3=O)CC4)CC1 ZINC000045202945 563179083 /nfs/dbraw/zinc/17/90/83/563179083.db2.gz RXRKMSGRFCQVQG-UHFFFAOYSA-N 2 1 455.562 4.100 1 0 JIAFMP C[NH+]1CCN(CC(=O)O[C@@H]2CC3([NH+]4CCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040878121 563152635 /nfs/dbraw/zinc/15/26/35/563152635.db2.gz OUNJNJICLLAMIU-ABQAWVCCSA-N 2 1 487.688 4.362 1 0 JIAFMP CC[NH2+]CCN1CN(c2ccccc2)C2(CC[NH+](Cc3c(Cl)cccc3Cl)CC2)C1=O ZINC000040917954 563155991 /nfs/dbraw/zinc/15/59/91/563155991.db2.gz YPOXRWBHPLIZDK-UHFFFAOYSA-N 2 1 461.437 4.244 1 0 JIAFMP Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(CC[NH+]2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000045226866 563179795 /nfs/dbraw/zinc/17/97/95/563179795.db2.gz XBOHAPXSLFJQFN-UHFFFAOYSA-N 2 1 459.631 4.428 1 0 JIAFMP COc1ccc(C[NH2+]C2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)s1 ZINC000045228585 563180467 /nfs/dbraw/zinc/18/04/67/563180467.db2.gz DRMKPTYTYBFERT-UHFFFAOYSA-N 2 1 485.675 4.086 1 0 JIAFMP O=C(c1csc(-c2cccnc2)n1)N1CCc2cc3[nH+]ccc(N4CC[N@@H+]5CCC[C@H]5C4)c3cc21 ZINC000045324407 563189152 /nfs/dbraw/zinc/18/91/52/563189152.db2.gz JYVHDSYKCFNNDO-FQEVSTJZSA-N 2 1 482.613 4.241 1 0 JIAFMP O=C(c1csc(-c2cccnc2)n1)N1CCc2cc3[nH+]ccc(N4CC[N@H+]5CCC[C@H]5C4)c3cc21 ZINC000045324407 563189154 /nfs/dbraw/zinc/18/91/54/563189154.db2.gz JYVHDSYKCFNNDO-FQEVSTJZSA-N 2 1 482.613 4.241 1 0 JIAFMP c1cn(-c2ccc([C@@H]3C[N@@H+]4CCC[C@@H]4c4cc(OCCC[NH+]5CCOCC5)ccc43)cc2)cn1 ZINC000028903361 563086392 /nfs/dbraw/zinc/08/63/92/563086392.db2.gz SURMDNBXOGRWFS-WUFINQPMSA-N 2 1 458.606 4.256 1 0 JIAFMP c1cn(-c2ccc([C@@H]3C[N@H+]4CCC[C@@H]4c4cc(OCCC[NH+]5CCOCC5)ccc43)cc2)cn1 ZINC000028903361 563086394 /nfs/dbraw/zinc/08/63/94/563086394.db2.gz SURMDNBXOGRWFS-WUFINQPMSA-N 2 1 458.606 4.256 1 0 JIAFMP CCN(CC)C(=O)[C@@H]1CCC[NH+](CCCCCCCC[N@@H+]2CCC[C@@H](C(=O)N(CC)CC)C2)C1 ZINC000029550937 563106281 /nfs/dbraw/zinc/10/62/81/563106281.db2.gz CVTVQQRVLQIZPT-CLJLJLNGSA-N 2 1 478.766 4.488 1 0 JIAFMP CCC(=[NH2+])NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000040373636 563137093 /nfs/dbraw/zinc/13/70/93/563137093.db2.gz FOFMIPNNNXDVLR-UJLGHMMASA-N 2 1 498.627 4.049 1 0 JIAFMP COc1ccc(C[NH2+]Cc2ccccc2)cc1-c1ccc(S(=O)(=O)NCC[NH+]2CCCC2)s1 ZINC000045201065 563177943 /nfs/dbraw/zinc/17/79/43/563177943.db2.gz IIFDKXPJGIOZAR-UHFFFAOYSA-N 2 1 485.675 4.088 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2ccc(C[NH2+]Cc3ccccc3)cc2)s1 ZINC000045325196 563189359 /nfs/dbraw/zinc/18/93/59/563189359.db2.gz VZNKDMFKVQQTAS-UHFFFAOYSA-N 2 1 455.649 4.079 1 0 JIAFMP COc1cccc(CNCCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]Cc2cccc(OC)c2)c1 ZINC000026577066 563030703 /nfs/dbraw/zinc/03/07/03/563030703.db2.gz PTRPTWLOHRMZSE-UHFFFAOYSA-N 3 1 484.729 4.493 1 0 JIAFMP C[NH+](C)CCCOc1ccc(C[N@H+]2CC[C@H](NC(=O)c3cc(Cl)cc(Cl)c3)C2)cc1 ZINC000028472484 563065489 /nfs/dbraw/zinc/06/54/89/563065489.db2.gz DTHRPPGXFXBBKW-NRFANRHFSA-N 2 1 450.410 4.328 1 0 JIAFMP c1ccc2c(NCCC[NH+]3CCCC3)cc(-c3cccc(C[NH2+]CCN4CCOCC4)c3)[nH+]c2c1 ZINC000028641293 563072384 /nfs/dbraw/zinc/07/23/84/563072384.db2.gz FIOGCIBGMSHWGQ-UHFFFAOYSA-N 3 1 473.665 4.221 1 0 JIAFMP COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@H+](CCOc1ccc(C[NH+]3CCCCC3)cc1)C2 ZINC000040408958 563140420 /nfs/dbraw/zinc/14/04/20/563140420.db2.gz JPLRWJXULZRXCY-LFERIPGTSA-N 2 1 490.644 4.285 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2ccc(C[NH2+]Cc3ccc(F)cc3)cc2)cc1F ZINC000045190325 563175591 /nfs/dbraw/zinc/17/55/91/563175591.db2.gz JWEKBAMNFWCBRG-UHFFFAOYSA-N 2 1 485.600 4.296 1 0 JIAFMP Clc1ccc2c(NCCC[NH+]3CCN(CCC[NH2+]Cc4ccccc4)CC3)cc[nH+]c2c1 ZINC000027630373 563047526 /nfs/dbraw/zinc/04/75/26/563047526.db2.gz NRHROGYRKWDATL-UHFFFAOYSA-N 3 1 452.046 4.488 1 0 JIAFMP COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCN(c5cc[nH+]cc5)CC4)ccc32)cc1 ZINC000028818150 563080074 /nfs/dbraw/zinc/08/00/74/563080074.db2.gz NLMXEWVGDSQUMB-LJAQVGFWSA-N 3 1 472.633 4.259 1 0 JIAFMP COc1ccc([C@@H]2C[N@H+](C)Cc3cc(OCCCN4CCN(c5cc[nH+]cc5)CC4)ccc32)cc1 ZINC000028818150 563080075 /nfs/dbraw/zinc/08/00/75/563080075.db2.gz NLMXEWVGDSQUMB-LJAQVGFWSA-N 2 1 472.633 4.259 1 0 JIAFMP COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCCN4CCN(c5cc[nH+]cc5)CC4)ccc32)cc1 ZINC000028818150 563080076 /nfs/dbraw/zinc/08/00/76/563080076.db2.gz NLMXEWVGDSQUMB-LJAQVGFWSA-N 2 1 472.633 4.259 1 0 JIAFMP C[NH2+]Cc1cc(C(=O)N2CCC[N@H+](C3CC3)CC2)ccc1Oc1ccccc1OC(F)(F)F ZINC000029129760 563096802 /nfs/dbraw/zinc/09/68/02/563096802.db2.gz WRACQGSYQITGPK-UHFFFAOYSA-N 2 1 463.500 4.407 1 0 JIAFMP C[NH+]1CCN(CC(=O)N2CCC3([NH+]4CCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040957386 563161114 /nfs/dbraw/zinc/16/11/14/563161114.db2.gz IFUAZAVFTHVAHK-XUWRFTPYSA-N 2 1 486.704 4.031 1 0 JIAFMP CN1CCN(CCC[NH2+]Cc2ccccc2-c2cccc(C[NH2+]Cc3ccc4c(c3)OCO4)c2)CC1 ZINC000045167427 563173218 /nfs/dbraw/zinc/17/32/18/563173218.db2.gz WXYSFJRUXIFJIG-UHFFFAOYSA-N 2 1 486.660 4.099 1 0 JIAFMP Oc1ccc(CCNc2nc(N3CC[NH2+]CC3)nc(NCc3ccccc3-c3ccc(F)cc3)[nH+]2)cc1 ZINC000045202780 563178973 /nfs/dbraw/zinc/17/89/73/563178973.db2.gz PXSRWUXXHBSUMD-UHFFFAOYSA-N 2 1 499.594 4.060 1 0 JIAFMP CCc1[nH+]c2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061906601 563210509 /nfs/dbraw/zinc/21/05/09/563210509.db2.gz WUVQMJNLZBRCDN-UHFFFAOYSA-N 2 1 495.668 4.128 3 0 JIAFMP C[N@H+]1CCC[C@@H]1CC[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000013836733 563001565 /nfs/dbraw/zinc/00/15/65/563001565.db2.gz LHTYYTSEXVREGZ-HHHXNRCGSA-N 3 1 464.698 4.065 1 0 JIAFMP NC(=[NH2+])c1ccc(OCCCCCOc2ccc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)cc2)cc1 ZINC000026745805 563034984 /nfs/dbraw/zinc/03/49/84/563034984.db2.gz HRVAWGMMOAKYTG-UHFFFAOYSA-N 2 1 456.550 4.426 1 0 JIAFMP CCOc1c(C[NH2+]CCCNc2[nH]c3ccccc3[nH+]2)cc(I)cc1OC ZINC000045168907 563173952 /nfs/dbraw/zinc/17/39/52/563173952.db2.gz QCNIFSPMFMDJPY-UHFFFAOYSA-N 2 1 480.350 4.167 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2cccc(C[NH2+]C3Cc4ccccc4C3)c2)s1 ZINC000045188382 563174867 /nfs/dbraw/zinc/17/48/67/563174867.db2.gz NPJGJVGGIAZYSN-UHFFFAOYSA-N 2 1 481.687 4.046 1 0 JIAFMP Cc1cccc(-c2cccc(CNc3nc(N4CC[NH2+]CC4)nc(NCCc4ccc(O)cc4)[nH+]3)c2)c1 ZINC000045201326 563178031 /nfs/dbraw/zinc/17/80/31/563178031.db2.gz PVTKVIAMRPEZQX-UHFFFAOYSA-N 2 1 495.631 4.229 1 0 JIAFMP Oc1ccc(CCNc2nc(N3CCC[NH2+]CC3)nc(NCc3ccccc3-c3ccccc3)[nH+]2)cc1 ZINC000045210363 563179324 /nfs/dbraw/zinc/17/93/24/563179324.db2.gz SEPREQMZZZXYSF-UHFFFAOYSA-N 2 1 495.631 4.311 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2cccc(C[NH2+]CCc3cccs3)c2)s1 ZINC000045210640 563179384 /nfs/dbraw/zinc/17/93/84/563179384.db2.gz HNZJJAULKYSOHY-UHFFFAOYSA-N 2 1 475.705 4.183 1 0 JIAFMP COc1ccc(-c2cccc(C[NH2+]C3CC[NH+](C)CC3)c2)cc1S(=O)(=O)NCc1ccccc1 ZINC000045229763 563180960 /nfs/dbraw/zinc/18/09/60/563180960.db2.gz VOLNHAVQZGSHQC-UHFFFAOYSA-N 2 1 479.646 4.025 1 0 JIAFMP Oc1ccc(C[NH2+]CCCN2CC[NH+](CCCNc3cc[nH+]c4cc(Cl)ccc34)CC2)cc1 ZINC000027637737 563047916 /nfs/dbraw/zinc/04/79/16/563047916.db2.gz BRFGCTLKXSTQBI-UHFFFAOYSA-N 3 1 468.045 4.193 1 0 JIAFMP Cc1ccc(O)c(Cn2c3cccc(C)c3[nH+]c2NC2CC[NH+](C[C@@H](O)C(C)(C)C)CC2)n1 ZINC000028710362 563076065 /nfs/dbraw/zinc/07/60/65/563076065.db2.gz YPULKFFGNHVHJX-HSZRJFAPSA-N 2 1 451.615 4.085 1 0 JIAFMP Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CC[N@H+]3C)CC2)c([C@@H]([NH3+])C(C)C)c1 ZINC000029041028 563091608 /nfs/dbraw/zinc/09/16/08/563091608.db2.gz HHPJEZNLVZUECA-ZSQFBXSQSA-N 2 1 469.073 4.441 1 0 JIAFMP CCC(=[NH2+])NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@@H]3O5 ZINC000040373632 563137088 /nfs/dbraw/zinc/13/70/88/563137088.db2.gz FOFMIPNNNXDVLR-JBNGERNLSA-N 2 1 498.627 4.049 1 0 JIAFMP C[NH+]1CCN(CC(=O)N2CCC3([NH+]4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000040957388 563161088 /nfs/dbraw/zinc/16/10/88/563161088.db2.gz IFUAZAVFTHVAHK-ZXXJIDHISA-N 2 1 486.704 4.031 1 0 JIAFMP Cc1cc(-c2cccc(C[NH2+]C3CC[NH+](C)CC3)c2)ccc1S(=O)(=O)NCc1ccccc1 ZINC000045227941 563180346 /nfs/dbraw/zinc/18/03/46/563180346.db2.gz HLNIFBUEZLKORJ-UHFFFAOYSA-N 2 1 463.647 4.324 1 0 JIAFMP COc1ccc(C[NH2+]C2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)c(F)c1 ZINC000045302828 563186862 /nfs/dbraw/zinc/18/68/62/563186862.db2.gz UWCDNJFSRHNKJN-UHFFFAOYSA-N 2 1 497.636 4.164 1 0 JIAFMP C[N@H+]1CC[C@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4ccc(F)c(F)c4)C3)c3ccccc23)C1 ZINC000045168799 563173955 /nfs/dbraw/zinc/17/39/55/563173955.db2.gz YTFHBFKCVFDSSX-SFTDATJTSA-N 2 1 465.544 4.205 1 0 JIAFMP C[NH+]1CC[C@H](Oc2ccc(C[N@@H+]3CC[C@H](NC(=O)c4ccc(F)c(F)c4)C3)c3ccccc23)C1 ZINC000045168799 563173956 /nfs/dbraw/zinc/17/39/56/563173956.db2.gz YTFHBFKCVFDSSX-SFTDATJTSA-N 2 1 465.544 4.205 1 0 JIAFMP C[NH+]1CC[C@H](Oc2ccc(C[N@H+]3CC[C@H](NC(=O)c4ccc(F)c(F)c4)C3)c3ccccc23)C1 ZINC000045168799 563173957 /nfs/dbraw/zinc/17/39/57/563173957.db2.gz YTFHBFKCVFDSSX-SFTDATJTSA-N 2 1 465.544 4.205 1 0 JIAFMP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2cccc(C[NH2+]Cc3ccc(F)cc3)c2)s1 ZINC000045193644 563176756 /nfs/dbraw/zinc/17/67/56/563176756.db2.gz AODQQBQPNZBYRU-UHFFFAOYSA-N 2 1 473.639 4.218 1 0 JIAFMP CCC[N@@H+](CCN1CCN(c2cc[nH+]c3c(O)cccc23)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000045374160 563194096 /nfs/dbraw/zinc/19/40/96/563194096.db2.gz SWEZRIWMOXWKPT-QFIPXVFZSA-N 2 1 460.622 4.038 1 0 JIAFMP