smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[N@H+](CCc1nccs1)Cc1ccc(-n2cc[nH+]c2)nc1 ZINC000159799275 455404744 /nfs/dbraw/zinc/40/47/44/455404744.db2.gz DEYDPRJODCYUGB-UHFFFAOYSA-N 2 2 327.457 3.177 10 70 EGIELP CC(C)[N@@H+](CCc1nccs1)Cc1ccc(-n2cc[nH+]c2)nc1 ZINC000159799275 455404749 /nfs/dbraw/zinc/40/47/49/455404749.db2.gz DEYDPRJODCYUGB-UHFFFAOYSA-N 2 2 327.457 3.177 10 70 EGIELP CCc1[nH+]ccn1[C@@H]1CCC[N@H+](CCN(C)Cc2ccc(F)cc2)C1 ZINC000159463765 455378248 /nfs/dbraw/zinc/37/82/48/455378248.db2.gz RIODCYAXOSGGTB-LJQANCHMSA-N 2 2 344.478 3.354 10 70 EGIELP CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](CCN(C)Cc2ccc(F)cc2)C1 ZINC000159463765 455378251 /nfs/dbraw/zinc/37/82/51/455378251.db2.gz RIODCYAXOSGGTB-LJQANCHMSA-N 2 2 344.478 3.354 10 70 EGIELP CCc1[nH+]ccn1[C@@H]1CCCN(CC[N@H+](C)Cc2ccc(F)cc2)C1 ZINC000159463765 455378255 /nfs/dbraw/zinc/37/82/55/455378255.db2.gz RIODCYAXOSGGTB-LJQANCHMSA-N 2 2 344.478 3.354 10 70 EGIELP CCc1[nH+]ccn1[C@@H]1CCCN(CC[N@@H+](C)Cc2ccc(F)cc2)C1 ZINC000159463765 455378258 /nfs/dbraw/zinc/37/82/58/455378258.db2.gz RIODCYAXOSGGTB-LJQANCHMSA-N 2 2 344.478 3.354 10 70 EGIELP COc1c(C)c[nH+]c(CN2CC[N@H+](C)C[C@@H]2c2ccccc2)c1C ZINC000161338698 455561058 /nfs/dbraw/zinc/56/10/58/455561058.db2.gz XGGOXRLCRRCHAB-LJQANCHMSA-N 2 2 325.456 3.196 10 70 EGIELP COc1c(C)c[nH+]c(CN2CC[N@@H+](C)C[C@@H]2c2ccccc2)c1C ZINC000161338698 455561061 /nfs/dbraw/zinc/56/10/61/455561061.db2.gz XGGOXRLCRRCHAB-LJQANCHMSA-N 2 2 325.456 3.196 10 70 EGIELP Cc1cccc([C@H]2CCC[NH+]2C[C@H](O)C[N@@H+](C)Cc2ccccc2)n1 ZINC000159792551 546941736 /nfs/dbraw/zinc/94/17/36/546941736.db2.gz NVUOWQLMTOGVRX-TZIWHRDSSA-N 2 2 339.483 3.020 10 70 EGIELP Cc1cccc([C@H]2CCC[NH+]2C[C@H](O)C[N@H+](C)Cc2ccccc2)n1 ZINC000159792551 546941740 /nfs/dbraw/zinc/94/17/40/546941740.db2.gz NVUOWQLMTOGVRX-TZIWHRDSSA-N 2 2 339.483 3.020 10 70 EGIELP Cc1cccc([C@H]2CCC[N@H+]2C[C@H](O)C[NH+](C)Cc2ccccc2)n1 ZINC000159792551 546941744 /nfs/dbraw/zinc/94/17/44/546941744.db2.gz NVUOWQLMTOGVRX-TZIWHRDSSA-N 2 2 339.483 3.020 10 70 EGIELP Cc1cccc([C@H]2CCC[N@@H+]2C[C@H](O)C[NH+](C)Cc2ccccc2)n1 ZINC000159792551 546941750 /nfs/dbraw/zinc/94/17/50/546941750.db2.gz NVUOWQLMTOGVRX-TZIWHRDSSA-N 2 2 339.483 3.020 10 70 EGIELP Clc1ccc(C2=NO[C@H](C[NH+]3CCC([NH+]4CCCC4)CC3)C2)cc1 ZINC000159754820 455400548 /nfs/dbraw/zinc/40/05/48/455400548.db2.gz PKTCPVKCFYMWAZ-SFHVURJKSA-N 2 2 347.890 3.393 10 70 EGIELP c1ccc(C[N@H+]2CCCC[C@@H]2C[NH2+]C2CCC3(CC2)OCCO3)cc1 ZINC000161380461 455564699 /nfs/dbraw/zinc/56/46/99/455564699.db2.gz YVVBOPZRDACOLO-HXUWFJFHSA-N 2 2 344.499 3.316 10 70 EGIELP c1ccc(C[N@@H+]2CCCC[C@@H]2C[NH2+]C2CCC3(CC2)OCCO3)cc1 ZINC000161380461 455564705 /nfs/dbraw/zinc/56/47/05/455564705.db2.gz YVVBOPZRDACOLO-HXUWFJFHSA-N 2 2 344.499 3.316 10 70 EGIELP c1cn(Cc2ccccc2)c(C[N@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)n1 ZINC000160906836 455512182 /nfs/dbraw/zinc/51/21/82/455512182.db2.gz LMYNEQBRHWUAKM-IBGZPJMESA-N 2 2 347.466 3.260 10 70 EGIELP c1cn(Cc2ccccc2)c(C[N@@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)n1 ZINC000160906836 455512186 /nfs/dbraw/zinc/51/21/86/455512186.db2.gz LMYNEQBRHWUAKM-IBGZPJMESA-N 2 2 347.466 3.260 10 70 EGIELP CCC[C@@H](C(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1)[NH+](C)C ZINC000159496669 455380074 /nfs/dbraw/zinc/38/00/74/455380074.db2.gz GZBIVFFJMAYOEL-HNNXBMFYSA-N 2 2 338.521 3.044 10 70 EGIELP CNc1cc(N2CCC[C@@H]2C[NH2+][C@H](C)c2ccccc2C)nc[nH+]1 ZINC000159708665 455397243 /nfs/dbraw/zinc/39/72/43/455397243.db2.gz IWBYGMMVPHKGMX-HZPDHXFCSA-N 2 2 325.460 3.146 10 70 EGIELP COc1cccc(CCC[N@@H+]2CC[C@H](CNc3cccc[nH+]3)C2)c1 ZINC000160082433 455426994 /nfs/dbraw/zinc/42/69/94/455426994.db2.gz RTHKEKXKIDZGKY-GOSISDBHSA-N 2 2 325.456 3.457 10 70 EGIELP COc1cccc(CCC[N@H+]2CC[C@H](CNc3cccc[nH+]3)C2)c1 ZINC000160082433 455426998 /nfs/dbraw/zinc/42/69/98/455426998.db2.gz RTHKEKXKIDZGKY-GOSISDBHSA-N 2 2 325.456 3.457 10 70 EGIELP CNc1cc(N2CCC[C@H]2C[NH2+][C@H](C)c2ccccc2C)nc[nH+]1 ZINC000159708424 455397444 /nfs/dbraw/zinc/39/74/44/455397444.db2.gz IWBYGMMVPHKGMX-CVEARBPZSA-N 2 2 325.460 3.146 10 70 EGIELP C[NH+]1CCC(CNC(=O)C2CCC(C)(C)CC2)([NH+]2CCCCC2)CC1 ZINC000160743407 455493785 /nfs/dbraw/zinc/49/37/85/455493785.db2.gz MRRKUXVOTXPRTF-UHFFFAOYSA-N 2 2 349.563 3.269 10 70 EGIELP Cc1cccc([C@@H]2CCC[NH+]2C[C@H](O)C[N@@H+](C)Cc2ccccc2)n1 ZINC000159792453 546941480 /nfs/dbraw/zinc/94/14/80/546941480.db2.gz NVUOWQLMTOGVRX-CTNGQTDRSA-N 2 2 339.483 3.020 10 70 EGIELP Cc1cccc([C@@H]2CCC[NH+]2C[C@H](O)C[N@H+](C)Cc2ccccc2)n1 ZINC000159792453 546941486 /nfs/dbraw/zinc/94/14/86/546941486.db2.gz NVUOWQLMTOGVRX-CTNGQTDRSA-N 2 2 339.483 3.020 10 70 EGIELP Cc1cccc([C@@H]2CCC[N@H+]2C[C@H](O)C[NH+](C)Cc2ccccc2)n1 ZINC000159792453 546941490 /nfs/dbraw/zinc/94/14/90/546941490.db2.gz NVUOWQLMTOGVRX-CTNGQTDRSA-N 2 2 339.483 3.020 10 70 EGIELP Cc1cccc([C@@H]2CCC[N@@H+]2C[C@H](O)C[NH+](C)Cc2ccccc2)n1 ZINC000159792453 546941493 /nfs/dbraw/zinc/94/14/93/546941493.db2.gz NVUOWQLMTOGVRX-CTNGQTDRSA-N 2 2 339.483 3.020 10 70 EGIELP c1nc2ccccn2c1C[N@H+]1CCC[C@@H](C[NH+]2CCCCCC2)C1 ZINC000160440893 455459144 /nfs/dbraw/zinc/45/91/44/455459144.db2.gz MVLRCOPHHQCZBZ-SFHVURJKSA-N 2 2 326.488 3.422 10 70 EGIELP c1nc2ccccn2c1C[N@@H+]1CCC[C@@H](C[NH+]2CCCCCC2)C1 ZINC000160440893 455459147 /nfs/dbraw/zinc/45/91/47/455459147.db2.gz MVLRCOPHHQCZBZ-SFHVURJKSA-N 2 2 326.488 3.422 10 70 EGIELP C[C@H](c1nnc(-c2ccccc2)o1)[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000161360064 546954919 /nfs/dbraw/zinc/95/49/19/546954919.db2.gz FMFWYCLFIJWTFH-OAHLLOKOSA-N 2 2 335.411 3.015 10 70 EGIELP CCC[C@H](C(=O)Nc1nc(C[N@@H+]2CCC[C@H](C)C2)cs1)[NH+](C)C ZINC000159424411 455376709 /nfs/dbraw/zinc/37/67/09/455376709.db2.gz PPBDNNWNHCWMLW-DZGCQCFKSA-N 2 2 338.521 3.044 10 70 EGIELP CCC[C@H](C(=O)Nc1nc(C[N@H+]2CCC[C@H](C)C2)cs1)[NH+](C)C ZINC000159424411 455376712 /nfs/dbraw/zinc/37/67/12/455376712.db2.gz PPBDNNWNHCWMLW-DZGCQCFKSA-N 2 2 338.521 3.044 10 70 EGIELP CCC[C@@H](C(=O)Nc1nc(C[N@@H+]2CCC[C@H](C)C2)cs1)[NH+](C)C ZINC000159424252 455376320 /nfs/dbraw/zinc/37/63/20/455376320.db2.gz PPBDNNWNHCWMLW-ZFWWWQNUSA-N 2 2 338.521 3.044 10 70 EGIELP CCC[C@@H](C(=O)Nc1nc(C[N@H+]2CCC[C@H](C)C2)cs1)[NH+](C)C ZINC000159424252 455376324 /nfs/dbraw/zinc/37/63/24/455376324.db2.gz PPBDNNWNHCWMLW-ZFWWWQNUSA-N 2 2 338.521 3.044 10 70 EGIELP CC(C)[N@H+]1C[C@H](NC(=O)c2cccc(Oc3cc[nH+]cc3)c2)[C@@H](C)C1 ZINC000161405895 455566659 /nfs/dbraw/zinc/56/66/59/455566659.db2.gz PWFKNGHOTQWCPO-KXBFYZLASA-N 2 2 339.439 3.332 10 70 EGIELP CC(C)[N@@H+]1C[C@H](NC(=O)c2cccc(Oc3cc[nH+]cc3)c2)[C@@H](C)C1 ZINC000161405895 455566664 /nfs/dbraw/zinc/56/66/64/455566664.db2.gz PWFKNGHOTQWCPO-KXBFYZLASA-N 2 2 339.439 3.332 10 70 EGIELP C[C@@H]1CC[N@H+](CCN(C)Cc2ccc(F)cc2)C[C@@H]1n1cc[nH+]c1 ZINC000160885832 455508399 /nfs/dbraw/zinc/50/83/99/455508399.db2.gz LYTMVXKNGDJNDN-APWZRJJASA-N 2 2 330.451 3.037 10 70 EGIELP C[C@@H]1CC[N@@H+](CCN(C)Cc2ccc(F)cc2)C[C@@H]1n1cc[nH+]c1 ZINC000160885832 455508401 /nfs/dbraw/zinc/50/84/01/455508401.db2.gz LYTMVXKNGDJNDN-APWZRJJASA-N 2 2 330.451 3.037 10 70 EGIELP C[N@H+](Cc1ccccc1)CC(C)(C)[NH2+]Cc1ccc(-n2cncn2)cc1 ZINC000159394467 455374146 /nfs/dbraw/zinc/37/41/46/455374146.db2.gz OUNWCJXIVBDJIV-UHFFFAOYSA-N 2 2 349.482 3.268 10 70 EGIELP C[N@@H+](Cc1ccccc1)CC(C)(C)[NH2+]Cc1ccc(-n2cncn2)cc1 ZINC000159394467 455374150 /nfs/dbraw/zinc/37/41/50/455374150.db2.gz OUNWCJXIVBDJIV-UHFFFAOYSA-N 2 2 349.482 3.268 10 70 EGIELP Clc1ccc(C2=NO[C@@H](C[NH+]3CCC([NH+]4CCCC4)CC3)C2)cc1 ZINC000159754938 455400725 /nfs/dbraw/zinc/40/07/25/455400725.db2.gz PKTCPVKCFYMWAZ-GOSISDBHSA-N 2 2 347.890 3.393 10 70 EGIELP Cc1cccc2nc(C[NH2+]C3CC[NH+](CCc4ccccc4)CC3)cn21 ZINC000160303514 455445996 /nfs/dbraw/zinc/44/59/96/455445996.db2.gz DGEZVKWNUCQRQR-UHFFFAOYSA-N 2 2 348.494 3.439 10 70 EGIELP c1nc2ccccn2c1C[N@H+]1CCC[C@H](C[NH+]2CCCCCC2)C1 ZINC000160440773 455458802 /nfs/dbraw/zinc/45/88/02/455458802.db2.gz MVLRCOPHHQCZBZ-GOSISDBHSA-N 2 2 326.488 3.422 10 70 EGIELP c1nc2ccccn2c1C[N@@H+]1CCC[C@H](C[NH+]2CCCCCC2)C1 ZINC000160440773 455458807 /nfs/dbraw/zinc/45/88/07/455458807.db2.gz MVLRCOPHHQCZBZ-GOSISDBHSA-N 2 2 326.488 3.422 10 70 EGIELP COc1ccccc1[C@@H](C)[NH2+]Cc1ccc(C[NH+]2CCOCC2)cc1 ZINC000160593462 455477979 /nfs/dbraw/zinc/47/79/79/455477979.db2.gz DBSKXUNBVUKGNQ-QGZVFWFLSA-N 2 2 340.467 3.378 10 70 EGIELP Cn1cc[nH+]c1CC1CC[NH+](Cc2noc(C3CCCCC3)n2)CC1 ZINC000159967491 140950170 /nfs/dbraw/zinc/95/01/70/140950170.db2.gz NNTKSTXIMJGQTB-UHFFFAOYSA-N 2 2 343.475 3.306 10 70 EGIELP CNc1cc(N2CCC[C@@H]2C[NH2+][C@@H](C)c2ccccc2C)nc[nH+]1 ZINC000159708792 455397646 /nfs/dbraw/zinc/39/76/46/455397646.db2.gz IWBYGMMVPHKGMX-JKSUJKDBSA-N 2 2 325.460 3.146 10 70 EGIELP CCc1[nH+]ccn1[C@H]1CCC[N@H+](CCN(C)Cc2ccc(F)cc2)C1 ZINC000159463903 455378015 /nfs/dbraw/zinc/37/80/15/455378015.db2.gz RIODCYAXOSGGTB-IBGZPJMESA-N 2 2 344.478 3.354 10 70 EGIELP CCc1[nH+]ccn1[C@H]1CCC[N@@H+](CCN(C)Cc2ccc(F)cc2)C1 ZINC000159463903 455378019 /nfs/dbraw/zinc/37/80/19/455378019.db2.gz RIODCYAXOSGGTB-IBGZPJMESA-N 2 2 344.478 3.354 10 70 EGIELP CCc1[nH+]ccn1[C@H]1CCCN(CC[N@H+](C)Cc2ccc(F)cc2)C1 ZINC000159463903 455378024 /nfs/dbraw/zinc/37/80/24/455378024.db2.gz RIODCYAXOSGGTB-IBGZPJMESA-N 2 2 344.478 3.354 10 70 EGIELP CCc1[nH+]ccn1[C@H]1CCCN(CC[N@@H+](C)Cc2ccc(F)cc2)C1 ZINC000159463903 455378029 /nfs/dbraw/zinc/37/80/29/455378029.db2.gz RIODCYAXOSGGTB-IBGZPJMESA-N 2 2 344.478 3.354 10 70 EGIELP Cc1ccc2oc(N3CC[NH+](CCC[NH+]4CCCCC4)CC3)nc2c1 ZINC000160945156 264886210 /nfs/dbraw/zinc/88/62/10/264886210.db2.gz XATBVVPODCIWDY-UHFFFAOYSA-N 2 2 342.487 3.134 10 70 EGIELP CCC[C@H](C(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1)[NH+](C)C ZINC000159496813 307874985 /nfs/dbraw/zinc/87/49/85/307874985.db2.gz GZBIVFFJMAYOEL-OAHLLOKOSA-N 2 2 338.521 3.044 10 70 EGIELP c1cn(Cc2ccccc2)c(C[N@H+]2CC[C@H](CNc3cccc[nH+]3)C2)n1 ZINC000160906706 455512091 /nfs/dbraw/zinc/51/20/91/455512091.db2.gz LMYNEQBRHWUAKM-LJQANCHMSA-N 2 2 347.466 3.260 10 70 EGIELP c1cn(Cc2ccccc2)c(C[N@@H+]2CC[C@H](CNc3cccc[nH+]3)C2)n1 ZINC000160906706 455512094 /nfs/dbraw/zinc/51/20/94/455512094.db2.gz LMYNEQBRHWUAKM-LJQANCHMSA-N 2 2 347.466 3.260 10 70 EGIELP COc1cccc(CCC[N@@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)c1 ZINC000160082569 455427252 /nfs/dbraw/zinc/42/72/52/455427252.db2.gz RTHKEKXKIDZGKY-SFHVURJKSA-N 2 2 325.456 3.457 10 70 EGIELP COc1cccc(CCC[N@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)c1 ZINC000160082569 455427255 /nfs/dbraw/zinc/42/72/55/455427255.db2.gz RTHKEKXKIDZGKY-SFHVURJKSA-N 2 2 325.456 3.457 10 70 EGIELP C[C@H]1CC[N@H+](CCN(C)Cc2ccc(F)cc2)C[C@@H]1n1cc[nH+]c1 ZINC000160885945 455508240 /nfs/dbraw/zinc/50/82/40/455508240.db2.gz LYTMVXKNGDJNDN-LPHOPBHVSA-N 2 2 330.451 3.037 10 70 EGIELP C[C@H]1CC[N@@H+](CCN(C)Cc2ccc(F)cc2)C[C@@H]1n1cc[nH+]c1 ZINC000160885945 455508245 /nfs/dbraw/zinc/50/82/45/455508245.db2.gz LYTMVXKNGDJNDN-LPHOPBHVSA-N 2 2 330.451 3.037 10 70 EGIELP c1ccc(C[N@H+]2CCCC[C@H]2C[NH2+]C2CCC3(CC2)OCCO3)cc1 ZINC000161380607 455564533 /nfs/dbraw/zinc/56/45/33/455564533.db2.gz YVVBOPZRDACOLO-FQEVSTJZSA-N 2 2 344.499 3.316 10 70 EGIELP c1ccc(C[N@@H+]2CCCC[C@H]2C[NH2+]C2CCC3(CC2)OCCO3)cc1 ZINC000161380607 455564538 /nfs/dbraw/zinc/56/45/38/455564538.db2.gz YVVBOPZRDACOLO-FQEVSTJZSA-N 2 2 344.499 3.316 10 70 EGIELP C[C@@H](c1nnc(-c2ccccc2)o1)[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000161359943 546955006 /nfs/dbraw/zinc/95/50/06/546955006.db2.gz FMFWYCLFIJWTFH-HNNXBMFYSA-N 2 2 335.411 3.015 10 70 EGIELP CNc1cc(N2CCC[C@H]2C[NH2+][C@@H](C)c2ccccc2C)nc[nH+]1 ZINC000159708545 140944414 /nfs/dbraw/zinc/94/44/14/140944414.db2.gz IWBYGMMVPHKGMX-HOTGVXAUSA-N 2 2 325.460 3.146 10 70 EGIELP COc1ccccc1[C@H](C)[NH2+]Cc1ccc(C[NH+]2CCOCC2)cc1 ZINC000160593354 455478226 /nfs/dbraw/zinc/47/82/26/455478226.db2.gz DBSKXUNBVUKGNQ-KRWDZBQOSA-N 2 2 340.467 3.378 10 70 EGIELP CC(C)[N@@H+]1C[C@@H](C)[C@@H](NC(=O)c2cccc(Oc3cc[nH+]cc3)c2)C1 ZINC000161405763 455566812 /nfs/dbraw/zinc/56/68/12/455566812.db2.gz PWFKNGHOTQWCPO-BEFAXECRSA-N 2 2 339.439 3.332 10 70 EGIELP CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)c2cccc(Oc3cc[nH+]cc3)c2)C1 ZINC000161405763 455566822 /nfs/dbraw/zinc/56/68/22/455566822.db2.gz PWFKNGHOTQWCPO-BEFAXECRSA-N 2 2 339.439 3.332 10 70 EGIELP