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(Nc1ccc(NC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019075238 553612372 /nfs/dbraw/zinc/61/23/72/553612372.db2.gz IXHNMOYGQNKSJU-UHFFFAOYSA-N 2 2 512.658 4.386 40 0 KIABLP Cn1cc(C[N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccccc3C[NH+]3CCOCC3)c4=O)C2)c2ccccc21 ZINC000020503636 553667612 /nfs/dbraw/zinc/66/76/12/553667612.db2.gz NALYAMZCJQLLGO-UKILVPOCSA-N 2 2 508.666 4.459 40 0 biogenic,in-vitro KIABLP Cn1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccccc3C[NH+]3CCOCC3)c4=O)C2)c2ccccc21 ZINC000020503636 553667606 /nfs/dbraw/zinc/66/76/06/553667606.db2.gz NALYAMZCJQLLGO-UKILVPOCSA-N 2 2 508.666 4.459 40 0 biogenic,in-vitro KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1ccc(Cl)cc1 ZINC000020637063 553681474 /nfs/dbraw/zinc/68/14/74/553681474.db2.gz DXAJVDDXWDHYCE-CLJLJLNGSA-N 2 2 531.056 4.453 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1ccc(Cl)cc1 ZINC000020637065 553681441 /nfs/dbraw/zinc/68/14/41/553681441.db2.gz DXAJVDDXWDHYCE-IZZNHLLZSA-N 2 2 531.056 4.453 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1ccc(Cl)cc1 ZINC000020637068 553681365 /nfs/dbraw/zinc/68/13/65/553681365.db2.gz DXAJVDDXWDHYCE-FTJBHMTQSA-N 2 2 531.056 4.453 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1ccc(Cl)cc1 ZINC000020637071 553681446 /nfs/dbraw/zinc/68/14/46/553681446.db2.gz DXAJVDDXWDHYCE-UIOOFZCWSA-N 2 2 531.056 4.453 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1ccc(C)cc1 ZINC000020674634 553686695 /nfs/dbraw/zinc/68/66/95/553686695.db2.gz FTQCYOUCKMQYPV-KAYWLYCHSA-N 2 2 510.638 4.108 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1ccc(C)cc1 ZINC000020674637 553686734 /nfs/dbraw/zinc/68/67/34/553686734.db2.gz FTQCYOUCKMQYPV-RRPNLBNLSA-N 2 2 510.638 4.108 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1ccc(C)cc1 ZINC000020674640 553686724 /nfs/dbraw/zinc/68/67/24/553686724.db2.gz FTQCYOUCKMQYPV-SXOMAYOGSA-N 2 2 510.638 4.108 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1ccc(C)cc1 ZINC000020674643 553686628 /nfs/dbraw/zinc/68/66/28/553686628.db2.gz FTQCYOUCKMQYPV-SVBPBHIXSA-N 2 2 510.638 4.108 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1cccc(C)c1 ZINC000020801386 553698364 /nfs/dbraw/zinc/69/83/64/553698364.db2.gz PLYNRXNQHZUWSV-KAYWLYCHSA-N 2 2 510.638 4.108 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1cccc(C)c1 ZINC000020801390 553698401 /nfs/dbraw/zinc/69/84/01/553698401.db2.gz PLYNRXNQHZUWSV-RRPNLBNLSA-N 2 2 510.638 4.108 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1cccc(C)c1 ZINC000020801394 553698390 /nfs/dbraw/zinc/69/83/90/553698390.db2.gz PLYNRXNQHZUWSV-SXOMAYOGSA-N 2 2 510.638 4.108 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1cccc(C)c1 ZINC000020801398 553698337 /nfs/dbraw/zinc/69/83/37/553698337.db2.gz PLYNRXNQHZUWSV-SVBPBHIXSA-N 2 2 510.638 4.108 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1cccc(Cl)c1 ZINC000020801639 553698285 /nfs/dbraw/zinc/69/82/85/553698285.db2.gz FFAVEONRTMZKMS-CLJLJLNGSA-N 2 2 531.056 4.453 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1cccc(Cl)c1 ZINC000020801642 553698264 /nfs/dbraw/zinc/69/82/64/553698264.db2.gz FFAVEONRTMZKMS-IZZNHLLZSA-N 2 2 531.056 4.453 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000020801645 553698305 /nfs/dbraw/zinc/69/83/05/553698305.db2.gz FFAVEONRTMZKMS-FTJBHMTQSA-N 2 2 531.056 4.453 40 0 KIABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000020801648 553698295 /nfs/dbraw/zinc/69/82/95/553698295.db2.gz FFAVEONRTMZKMS-UIOOFZCWSA-N 2 2 531.056 4.453 40 0 KIABLP CCOC(=O)c1c(NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000022861305 553763128 /nfs/dbraw/zinc/76/31/28/553763128.db2.gz CDLXIGJMWUBLMY-UHFFFAOYSA-N 2 2 532.710 4.239 40 0 KIABLP CCOC(=O)c1c(NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000022861305 553763126 /nfs/dbraw/zinc/76/31/26/553763126.db2.gz CDLXIGJMWUBLMY-UHFFFAOYSA-N 2 2 532.710 4.239 40 0 KIABLP Cc1ccc(CCCO)c(NCc2ccc3[nH+]c(NCCC[NH+]4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134397 553844377 /nfs/dbraw/zinc/84/43/77/553844377.db2.gz DKORMNNYNRPTBJ-UHFFFAOYSA-N 2 2 558.727 4.473 40 0 in-vitro KIABLP CC(C)(NC(=O)N1CCN(c2cccc[nH+]2)CC1)c1cccc(C(C)(C)NC(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000059608831 554411611 /nfs/dbraw/zinc/41/16/11/554411611.db2.gz XKMGOSUKFYARGU-UHFFFAOYSA-N 2 2 570.742 4.010 40 0 KIABLP COc1ccccc1OCC[NH2+]C[C@H](O)C[N@@H+](CCOc1ccccc1OC)C[C@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000067664996 554533327 /nfs/dbraw/zinc/53/33/27/554533327.db2.gz UGTOXYJJIRJNNA-SVBPBHIXSA-N 2 2 629.754 4.489 40 0 in-vitro KIABLP COc1ccccc1OCC[NH2+]C[C@H](O)C[N@H+](CCOc1ccccc1OC)C[C@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000067664996 554533323 /nfs/dbraw/zinc/53/33/23/554533323.db2.gz UGTOXYJJIRJNNA-SVBPBHIXSA-N 2 2 629.754 4.489 40 0 in-vitro KIABLP COc1ccccc1OCC[NH2+]C[C@@H](O)C[N@@H+](CCOc1ccccc1OC)C[C@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000067664998 554533232 /nfs/dbraw/zinc/53/32/32/554533232.db2.gz UGTOXYJJIRJNNA-SXOMAYOGSA-N 2 2 629.754 4.489 40 0 in-vitro KIABLP COc1ccccc1OCC[NH2+]C[C@@H](O)C[N@H+](CCOc1ccccc1OC)C[C@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000067664998 554533228 /nfs/dbraw/zinc/53/32/28/554533228.db2.gz UGTOXYJJIRJNNA-SXOMAYOGSA-N 2 2 629.754 4.489 40 0 in-vitro KIABLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCc3c[nH+]c[nH]3)C[C@@H](c3ccc(F)c(F)c3)N21 ZINC000067879289 554534487 /nfs/dbraw/zinc/53/44/87/554534487.db2.gz PQVRWIYFHVBABQ-JBSJPJJHSA-N 2 2 505.569 4.346 40 0 biogenic,in-vitro KIABLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCc3c[nH]c[nH+]3)C[C@@H](c3ccc(F)c(F)c3)N21 ZINC000067879289 554534483 /nfs/dbraw/zinc/53/44/83/554534483.db2.gz PQVRWIYFHVBABQ-JBSJPJJHSA-N 2 2 505.569 4.346 40 0 biogenic,in-vitro KIABLP COc1ccccc1OCC[NH2+]C[C@@H](O)C[N@@H+](CCOc1ccccc1OC)C[C@@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000100070637 554201378 /nfs/dbraw/zinc/20/13/78/554201378.db2.gz UGTOXYJJIRJNNA-KAYWLYCHSA-N 2 2 629.754 4.489 40 0 in-vitro KIABLP COc1ccccc1OCC[NH2+]C[C@@H](O)C[N@H+](CCOc1ccccc1OC)C[C@@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000100070637 554201376 /nfs/dbraw/zinc/20/13/76/554201376.db2.gz UGTOXYJJIRJNNA-KAYWLYCHSA-N 2 2 629.754 4.489 40 0 in-vitro KIABLP COc1ccccc1OCC[NH2+]C[C@H](O)C[N@@H+](CCOc1ccccc1OC)C[C@@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000100070640 554201394 /nfs/dbraw/zinc/20/13/94/554201394.db2.gz UGTOXYJJIRJNNA-RRPNLBNLSA-N 2 2 629.754 4.489 40 0 in-vitro KIABLP COc1ccccc1OCC[NH2+]C[C@H](O)C[N@H+](CCOc1ccccc1OC)C[C@@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000100070640 554201392 /nfs/dbraw/zinc/20/13/92/554201392.db2.gz UGTOXYJJIRJNNA-RRPNLBNLSA-N 2 2 629.754 4.489 40 0 in-vitro KIABLP COc1ccc(C[NH+]2CCC[C@@H](c3cc4nc5c(c(=O)n4[nH]3)C[N@@H+](Cc3ccc(OC)cc3)CC5)C2)cc1 ZINC000100493034 554403369 /nfs/dbraw/zinc/40/33/69/554403369.db2.gz UYKOCSQVKHWYIV-HSZRJFAPSA-N 2 2 513.642 4.390 40 0 KIABLP COc1ccc(C[NH+]2CCC[C@@H](c3cc4nc5c(c(=O)n4[nH]3)C[N@H+](Cc3ccc(OC)cc3)CC5)C2)cc1 ZINC000100493034 554403365 /nfs/dbraw/zinc/40/33/65/554403365.db2.gz UYKOCSQVKHWYIV-HSZRJFAPSA-N 2 2 513.642 4.390 40 0 KIABLP COc1ccc(C[NH+]2CCc3nc4cc([C@@H]5CCC[N@H+](Cc6ccc(OC)cc6)C5)[nH]n4c(=O)c3C2)cc1 ZINC000100493034 554403359 /nfs/dbraw/zinc/40/33/59/554403359.db2.gz UYKOCSQVKHWYIV-HSZRJFAPSA-N 2 2 513.642 4.390 40 0 KIABLP COc1ccc(C[NH+]2CCc3nc4cc([C@@H]5CCC[N@@H+](Cc6ccc(OC)cc6)C5)[nH]n4c(=O)c3C2)cc1 ZINC000100493034 554403356 /nfs/dbraw/zinc/40/33/56/554403356.db2.gz UYKOCSQVKHWYIV-HSZRJFAPSA-N 2 2 513.642 4.390 40 0 KIABLP COc1ccc(C[NH+]2CCC[C@H](c3cc4nc5c(c(=O)n4[nH]3)C[N@@H+](Cc3ccc(OC)cc3)CC5)C2)cc1 ZINC000100493035 554403630 /nfs/dbraw/zinc/40/36/30/554403630.db2.gz UYKOCSQVKHWYIV-QHCPKHFHSA-N 2 2 513.642 4.390 40 0 KIABLP COc1ccc(C[NH+]2CCC[C@H](c3cc4nc5c(c(=O)n4[nH]3)C[N@H+](Cc3ccc(OC)cc3)CC5)C2)cc1 ZINC000100493035 554403627 /nfs/dbraw/zinc/40/36/27/554403627.db2.gz UYKOCSQVKHWYIV-QHCPKHFHSA-N 2 2 513.642 4.390 40 0 KIABLP COc1ccc(C[NH+]2CCc3nc4cc([C@H]5CCC[N@H+](Cc6ccc(OC)cc6)C5)[nH]n4c(=O)c3C2)cc1 ZINC000100493035 554403623 /nfs/dbraw/zinc/40/36/23/554403623.db2.gz UYKOCSQVKHWYIV-QHCPKHFHSA-N 2 2 513.642 4.390 40 0 KIABLP COc1ccc(C[NH+]2CCc3nc4cc([C@H]5CCC[N@@H+](Cc6ccc(OC)cc6)C5)[nH]n4c(=O)c3C2)cc1 ZINC000100493035 554403620 /nfs/dbraw/zinc/40/36/20/554403620.db2.gz UYKOCSQVKHWYIV-QHCPKHFHSA-N 2 2 513.642 4.390 40 0 KIABLP COc1cc(-c2nn([C@H]3CC[C@H]([NH+]4CCN(C(C)=O)CC4)CC3)c3nc[nH+]c(N)c23)ccc1NC(=O)c1cc2ccccc2n1C ZINC000253387967 562881809 /nfs/dbraw/zinc/88/18/09/562881809.db2.gz ZMNWFTYYYCSSTF-SOAUALDESA-N 2 2 621.746 4.476 40 0 in-vivo KIABLP CCc1cccc2c(C[N@H+]3CCO[C@@](COc4ccc(Cl)cc4)(CC(=O)N4CC[NH+](C)CC4)C3)cn(C)c21 ZINC000257217832 572308095 /nfs/dbraw/zinc/30/80/95/572308095.db2.gz DAUVRGYEFBBNMP-PMERELPUSA-N 2 2 539.120 4.208 40 0 KIABLP CCc1cccc2c(C[N@@H+]3CCO[C@@](COc4ccc(Cl)cc4)(CC(=O)N4CC[NH+](C)CC4)C3)cn(C)c21 ZINC000257217832 572308094 /nfs/dbraw/zinc/30/80/94/572308094.db2.gz DAUVRGYEFBBNMP-PMERELPUSA-N 2 2 539.120 4.208 40 0 KIABLP CCc1cccc2c(C[N@H+]3CCO[C@](COc4ccc(Cl)cc4)(CC(=O)N4CC[NH+](C)CC4)C3)cn(C)c21 ZINC000257217833 572308047 /nfs/dbraw/zinc/30/80/47/572308047.db2.gz DAUVRGYEFBBNMP-SSEXGKCCSA-N 2 2 539.120 4.208 40 0 KIABLP CCc1cccc2c(C[N@@H+]3CCO[C@](COc4ccc(Cl)cc4)(CC(=O)N4CC[NH+](C)CC4)C3)cn(C)c21 ZINC000257217833 572308045 /nfs/dbraw/zinc/30/80/45/572308045.db2.gz DAUVRGYEFBBNMP-SSEXGKCCSA-N 2 2 539.120 4.208 40 0 KIABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)C[N@@H+](Cc3ccc(C(F)(F)F)cc3)CCO2)CC1 ZINC000257220270 572308251 /nfs/dbraw/zinc/30/82/51/572308251.db2.gz DKFOXIXPVOXAAA-RUZDIDTESA-N 2 2 525.999 4.173 40 0 KIABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)C[N@H+](Cc3ccc(C(F)(F)F)cc3)CCO2)CC1 ZINC000257220270 572308249 /nfs/dbraw/zinc/30/82/49/572308249.db2.gz DKFOXIXPVOXAAA-RUZDIDTESA-N 2 2 525.999 4.173 40 0 KIABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)C[N@@H+](Cc3ccc(C(F)(F)F)cc3)CCO2)CC1 ZINC000257220271 572308237 /nfs/dbraw/zinc/30/82/37/572308237.db2.gz DKFOXIXPVOXAAA-VWLOTQADSA-N 2 2 525.999 4.173 40 0 KIABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)C[N@H+](Cc3ccc(C(F)(F)F)cc3)CCO2)CC1 ZINC000257220271 572308235 /nfs/dbraw/zinc/30/82/35/572308235.db2.gz DKFOXIXPVOXAAA-VWLOTQADSA-N 2 2 525.999 4.173 40 0 KIABLP C[NH+](C)CCOc1cccc(C[N@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c1 ZINC000257233931 572309585 /nfs/dbraw/zinc/30/95/85/572309585.db2.gz GRKLZJARRMCCEJ-GDLZYMKVSA-N 2 2 530.109 4.333 40 0 KIABLP C[NH+](C)CCOc1cccc(C[N@@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c1 ZINC000257233931 572309584 /nfs/dbraw/zinc/30/95/84/572309584.db2.gz GRKLZJARRMCCEJ-GDLZYMKVSA-N 2 2 530.109 4.333 40 0 KIABLP C[NH+](C)CCOc1cccc(C[N@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c1 ZINC000257233932 572309572 /nfs/dbraw/zinc/30/95/72/572309572.db2.gz GRKLZJARRMCCEJ-LJAQVGFWSA-N 2 2 530.109 4.333 40 0 KIABLP C[NH+](C)CCOc1cccc(C[N@@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c1 ZINC000257233932 572309571 /nfs/dbraw/zinc/30/95/71/572309571.db2.gz GRKLZJARRMCCEJ-LJAQVGFWSA-N 2 2 530.109 4.333 40 0 KIABLP CCCn1cc(C[N@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c2ccccc21 ZINC000257253737 572311390 /nfs/dbraw/zinc/31/13/90/572311390.db2.gz KABJZZYXJIJLER-PMERELPUSA-N 2 2 522.665 4.005 40 0 KIABLP CCCn1cc(C[N@@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c2ccccc21 ZINC000257253737 572311389 /nfs/dbraw/zinc/31/13/89/572311389.db2.gz KABJZZYXJIJLER-PMERELPUSA-N 2 2 522.665 4.005 40 0 KIABLP CCCn1cc(C[N@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c2ccccc21 ZINC000257253738 572311406 /nfs/dbraw/zinc/31/14/06/572311406.db2.gz KABJZZYXJIJLER-SSEXGKCCSA-N 2 2 522.665 4.005 40 0 KIABLP CCCn1cc(C[N@@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c2ccccc21 ZINC000257253738 572311404 /nfs/dbraw/zinc/31/14/04/572311404.db2.gz KABJZZYXJIJLER-SSEXGKCCSA-N 2 2 522.665 4.005 40 0 KIABLP Cc1[nH+]c2cc(NC(=O)C[NH+]3CCC4(CN(S(=O)(=O)c5cccc(Cl)c5)C(C)(C)C4)CC3)ccc2n1C ZINC000257253970 572311461 /nfs/dbraw/zinc/31/14/61/572311461.db2.gz KBAXJOVYDSLPIJ-UHFFFAOYSA-N 2 2 544.121 4.429 40 0 KIABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)C[N@@H+](Cc3cccc(OC(F)(F)F)c3)CCO2)CC1 ZINC000257256708 572311709 /nfs/dbraw/zinc/31/17/09/572311709.db2.gz KMNLVPACNZZGGF-RUZDIDTESA-N 2 2 541.998 4.053 40 0 KIABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)C[N@H+](Cc3cccc(OC(F)(F)F)c3)CCO2)CC1 ZINC000257256708 572311708 /nfs/dbraw/zinc/31/17/08/572311708.db2.gz KMNLVPACNZZGGF-RUZDIDTESA-N 2 2 541.998 4.053 40 0 KIABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)C[N@@H+](Cc3cccc(OC(F)(F)F)c3)CCO2)CC1 ZINC000257256709 572311713 /nfs/dbraw/zinc/31/17/13/572311713.db2.gz KMNLVPACNZZGGF-VWLOTQADSA-N 2 2 541.998 4.053 40 0 KIABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)C[N@H+](Cc3cccc(OC(F)(F)F)c3)CCO2)CC1 ZINC000257256709 572311712 /nfs/dbraw/zinc/31/17/12/572311712.db2.gz KMNLVPACNZZGGF-VWLOTQADSA-N 2 2 541.998 4.053 40 0 KIABLP CCc1nc(C)c(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)[nH]1 ZINC000257275484 572313398 /nfs/dbraw/zinc/31/33/98/572313398.db2.gz NPPIGDVTQMVEAA-HHHXNRCGSA-N 2 2 502.103 4.068 40 0 KIABLP CCc1nc(C)c(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)[nH]1 ZINC000257275484 572313397 /nfs/dbraw/zinc/31/33/97/572313397.db2.gz NPPIGDVTQMVEAA-HHHXNRCGSA-N 2 2 502.103 4.068 40 0 KIABLP CCc1nc(C)c(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)[nH]1 ZINC000257275485 572313367 /nfs/dbraw/zinc/31/33/67/572313367.db2.gz NPPIGDVTQMVEAA-MHZLTWQESA-N 2 2 502.103 4.068 40 0 KIABLP CCc1nc(C)c(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)[nH]1 ZINC000257275485 572313366 /nfs/dbraw/zinc/31/33/66/572313366.db2.gz NPPIGDVTQMVEAA-MHZLTWQESA-N 2 2 502.103 4.068 40 0 KIABLP Cc1cc(C[N@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)n1Cc1ccccc1 ZINC000257306736 572316465 /nfs/dbraw/zinc/31/64/65/572316465.db2.gz SVPMZPNQJNRTEE-JGCGQSQUSA-N 2 2 548.703 4.106 40 0 KIABLP Cc1cc(C[N@@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)n1Cc1ccccc1 ZINC000257306736 572316464 /nfs/dbraw/zinc/31/64/64/572316464.db2.gz SVPMZPNQJNRTEE-JGCGQSQUSA-N 2 2 548.703 4.106 40 0 KIABLP Cc1cc(C[N@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)n1Cc1ccccc1 ZINC000257306737 572316421 /nfs/dbraw/zinc/31/64/21/572316421.db2.gz SVPMZPNQJNRTEE-YTTGMZPUSA-N 2 2 548.703 4.106 40 0 KIABLP Cc1cc(C[N@@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)n1Cc1ccccc1 ZINC000257306737 572316420 /nfs/dbraw/zinc/31/64/20/572316420.db2.gz SVPMZPNQJNRTEE-YTTGMZPUSA-N 2 2 548.703 4.106 40 0 KIABLP CC(C)n1cc(C[N@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c2ccccc21 ZINC000257318381 572317687 /nfs/dbraw/zinc/31/76/87/572317687.db2.gz VNQZIRVDRBKUQM-PMERELPUSA-N 2 2 522.665 4.175 40 0 KIABLP CC(C)n1cc(C[N@@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c2ccccc21 ZINC000257318381 572317686 /nfs/dbraw/zinc/31/76/86/572317686.db2.gz VNQZIRVDRBKUQM-PMERELPUSA-N 2 2 522.665 4.175 40 0 KIABLP CC(C)n1cc(C[N@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c2ccccc21 ZINC000257318382 572317697 /nfs/dbraw/zinc/31/76/97/572317697.db2.gz VNQZIRVDRBKUQM-SSEXGKCCSA-N 2 2 522.665 4.175 40 0 KIABLP CC(C)n1cc(C[N@@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c2ccccc21 ZINC000257318382 572317696 /nfs/dbraw/zinc/31/76/96/572317696.db2.gz VNQZIRVDRBKUQM-SSEXGKCCSA-N 2 2 522.665 4.175 40 0 KIABLP Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@H+](Cc3cnc(C(C)C)nc3)C2)ccc1Cl ZINC000257335985 572319428 /nfs/dbraw/zinc/31/94/28/572319428.db2.gz YMQYYKNNTZRXMQ-MUUNZHRXSA-N 2 2 514.114 4.387 40 0 KIABLP Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@@H+](Cc3cnc(C(C)C)nc3)C2)ccc1Cl ZINC000257335985 572319426 /nfs/dbraw/zinc/31/94/26/572319426.db2.gz YMQYYKNNTZRXMQ-MUUNZHRXSA-N 2 2 514.114 4.387 40 0 KIABLP Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@H+](Cc3cnc(C(C)C)nc3)C2)ccc1Cl ZINC000257335986 572319494 /nfs/dbraw/zinc/31/94/94/572319494.db2.gz YMQYYKNNTZRXMQ-NDEPHWFRSA-N 2 2 514.114 4.387 40 0 KIABLP Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@@H+](Cc3cnc(C(C)C)nc3)C2)ccc1Cl ZINC000257335986 572319493 /nfs/dbraw/zinc/31/94/93/572319493.db2.gz YMQYYKNNTZRXMQ-NDEPHWFRSA-N 2 2 514.114 4.387 40 0 KIABLP Cc1[nH+]c2cc(NC(=O)C[NH+]3CCC4(CC3)CCC(C)(C)N(S(=O)(=O)c3cccc(F)c3)C4)ccc2n1C ZINC000257340322 572319894 /nfs/dbraw/zinc/31/98/94/572319894.db2.gz ZFNBFGUOYNOVOR-UHFFFAOYSA-N 2 2 541.693 4.305 40 0 KIABLP C[NH+](C)CCCNc1nc(Nc2ccc(N3CCOCC3)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328985689 572148066 /nfs/dbraw/zinc/14/80/66/572148066.db2.gz HUGSENFRMIFFIG-UHFFFAOYSA-N 2 2 516.568 4.986 40 0 KIABLP C[NH+](C)CCCNc1nc(Nc2ccc(I)cc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000329052670 572150663 /nfs/dbraw/zinc/15/06/63/572150663.db2.gz VDYXKKNJIIAIJK-UHFFFAOYSA-N 2 2 507.807 4.353 40 0 KIABLP