smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(c2ccc(C[N@@H+]3CCC[C@](C)(C[NH3+])CC3)cc2)CC1 ZINC001206311394 1313434558 /nfs/dbraw/zinc/43/45/58/1313434558.db2.gz NMCLJFURWNLFBE-NRFANRHFSA-N 2 3 344.547 2.779 20 10 EFCDHP CCN1CCN(c2ccc(C[N@H+]3CCC[C@](C)(C[NH3+])CC3)cc2)CC1 ZINC001206311394 1313434561 /nfs/dbraw/zinc/43/45/61/1313434561.db2.gz NMCLJFURWNLFBE-NRFANRHFSA-N 2 3 344.547 2.779 20 10 EFCDHP CCN1CCN(c2ccc(C[N@@H+]3CCC[C@H](C[NH3+])[C@@H](C)C3)cc2)CC1 ZINC001206005514 1313389928 /nfs/dbraw/zinc/38/99/28/1313389928.db2.gz YJUPBSJYWJIDIX-AZUAARDMSA-N 2 3 344.547 2.635 20 10 EFCDHP CCN1CCN(c2ccc(C[N@H+]3CCC[C@H](C[NH3+])[C@@H](C)C3)cc2)CC1 ZINC001206005514 1313389931 /nfs/dbraw/zinc/38/99/31/1313389931.db2.gz YJUPBSJYWJIDIX-AZUAARDMSA-N 2 3 344.547 2.635 20 10 EFCDHP CCN1CCN(c2ccc(C[N@@H+]3CC[C@@H](C)[C@H](C[NH3+])CC3)cc2)CC1 ZINC001205627231 1313325745 /nfs/dbraw/zinc/32/57/45/1313325745.db2.gz ODVXHNKRNDLCBY-QUCCMNQESA-N 2 3 344.547 2.635 20 10 EFCDHP CCN1CCN(c2ccc(C[N@H+]3CC[C@@H](C)[C@H](C[NH3+])CC3)cc2)CC1 ZINC001205627231 1313325749 /nfs/dbraw/zinc/32/57/49/1313325749.db2.gz ODVXHNKRNDLCBY-QUCCMNQESA-N 2 3 344.547 2.635 20 10 EFCDHP CCN1CCN(c2ccc(C[N@H+](C)CCC3CC[NH2+]CC3)cc2)CC1 ZINC001235716417 1313383106 /nfs/dbraw/zinc/38/31/06/1313383106.db2.gz AUOKOFVFXMEIST-UHFFFAOYSA-N 2 3 344.547 2.650 20 10 EFCDHP CCN1CCN(c2ccc(C[N@@H+](C)CCC3CC[NH2+]CC3)cc2)CC1 ZINC001235716417 1313383109 /nfs/dbraw/zinc/38/31/09/1313383109.db2.gz AUOKOFVFXMEIST-UHFFFAOYSA-N 2 3 344.547 2.650 20 10 EFCDHP CCN1CCN(c2ccc(C[N@@H+]3CCC[C@@](C)([NH3+])CC3)cc2)CC1 ZINC001205273181 1313263069 /nfs/dbraw/zinc/26/30/69/1313263069.db2.gz HBLDHXMFNXXZLF-HXUWFJFHSA-N 2 3 330.520 2.532 20 10 EFCDHP CCN1CCN(c2ccc(C[N@H+]3CCC[C@@](C)([NH3+])CC3)cc2)CC1 ZINC001205273181 1313263073 /nfs/dbraw/zinc/26/30/73/1313263073.db2.gz HBLDHXMFNXXZLF-HXUWFJFHSA-N 2 3 330.520 2.532 20 10 EFCDHP CCN1CCN(c2ccc(C[N@@H+]3CC[C@H](C)[C@@H](C[NH3+])CC3)cc2)CC1 ZINC001205627229 1313325581 /nfs/dbraw/zinc/32/55/81/1313325581.db2.gz ODVXHNKRNDLCBY-AZUAARDMSA-N 2 3 344.547 2.635 20 10 EFCDHP CCN1CCN(c2ccc(C[N@H+]3CC[C@H](C)[C@@H](C[NH3+])CC3)cc2)CC1 ZINC001205627229 1313325585 /nfs/dbraw/zinc/32/55/85/1313325585.db2.gz ODVXHNKRNDLCBY-AZUAARDMSA-N 2 3 344.547 2.635 20 10 EFCDHP C[NH+]1CCN(c2ccc(CN3CCCC[C@](C)(C[NH3+])C3)c(F)c2)CC1 ZINC001206572176 1313477925 /nfs/dbraw/zinc/47/79/25/1313477925.db2.gz BVGVTXDXMWTUNA-HXUWFJFHSA-N 2 3 348.510 2.528 20 10 EFCDHP CCN1CCN(c2ccc(C[N@@H+]3CCC[C@@](C)(C[NH3+])CC3)cc2)CC1 ZINC001206311395 1313434223 /nfs/dbraw/zinc/43/42/23/1313434223.db2.gz NMCLJFURWNLFBE-OAQYLSRUSA-N 2 3 344.547 2.779 20 10 EFCDHP CCN1CCN(c2ccc(C[N@H+]3CCC[C@@](C)(C[NH3+])CC3)cc2)CC1 ZINC001206311395 1313434225 /nfs/dbraw/zinc/43/42/25/1313434225.db2.gz NMCLJFURWNLFBE-OAQYLSRUSA-N 2 3 344.547 2.779 20 10 EFCDHP C[NH+]1CCN(c2ccc(CN3CCCC[C@@](C)(C[NH3+])C3)c(F)c2)CC1 ZINC001206572173 1313477884 /nfs/dbraw/zinc/47/78/84/1313477884.db2.gz BVGVTXDXMWTUNA-FQEVSTJZSA-N 2 3 348.510 2.528 20 10 EFCDHP CCN1CCN(c2ccc(C[N@@H+]3CCC[C@@H](C[NH3+])[C@@H](C)C3)cc2)CC1 ZINC001206005515 1313389950 /nfs/dbraw/zinc/38/99/50/1313389950.db2.gz YJUPBSJYWJIDIX-ICSRJNTNSA-N 2 3 344.547 2.635 20 10 EFCDHP CCN1CCN(c2ccc(C[N@H+]3CCC[C@@H](C[NH3+])[C@@H](C)C3)cc2)CC1 ZINC001206005515 1313389953 /nfs/dbraw/zinc/38/99/53/1313389953.db2.gz YJUPBSJYWJIDIX-ICSRJNTNSA-N 2 3 344.547 2.635 20 10 EFCDHP CC(C)(C)C[N@H+](Cc1ccc(N2CC[NH2+]CC2)cc1)C1CCNCC1 ZINC001236456683 1313482570 /nfs/dbraw/zinc/48/25/70/1313482570.db2.gz DQOAOSSAJJIMCP-UHFFFAOYSA-N 2 3 344.547 2.696 20 10 EFCDHP CC(C)(C)C[N@@H+](Cc1ccc(N2CC[NH2+]CC2)cc1)C1CCNCC1 ZINC001236456683 1313482572 /nfs/dbraw/zinc/48/25/72/1313482572.db2.gz DQOAOSSAJJIMCP-UHFFFAOYSA-N 2 3 344.547 2.696 20 10 EFCDHP CCC[N@@H+](Cc1ccc(N2CCN(CC)CC2)cc1)C[C@@H]1CC[NH2+]C1 ZINC001236834925 1313538322 /nfs/dbraw/zinc/53/83/22/1313538322.db2.gz KQHXJNMDBZHCNG-HXUWFJFHSA-N 2 3 344.547 2.650 20 10 EFCDHP CCC[N@H+](Cc1ccc(N2CCN(CC)CC2)cc1)C[C@@H]1CC[NH2+]C1 ZINC001236834925 1313538324 /nfs/dbraw/zinc/53/83/24/1313538324.db2.gz KQHXJNMDBZHCNG-HXUWFJFHSA-N 2 3 344.547 2.650 20 10 EFCDHP CCC[N@@H+](Cc1ccc(N2CCN(CC)CC2)cc1)C[C@H]1CC[NH2+]C1 ZINC001236834923 1313538755 /nfs/dbraw/zinc/53/87/55/1313538755.db2.gz KQHXJNMDBZHCNG-FQEVSTJZSA-N 2 3 344.547 2.650 20 10 EFCDHP CCC[N@H+](Cc1ccc(N2CCN(CC)CC2)cc1)C[C@H]1CC[NH2+]C1 ZINC001236834923 1313538757 /nfs/dbraw/zinc/53/87/57/1313538757.db2.gz KQHXJNMDBZHCNG-FQEVSTJZSA-N 2 3 344.547 2.650 20 10 EFCDHP CCN1CCN(c2ccc(C[N@@H+]3CC[C@@H](C)[C@@H](C[NH3+])CC3)cc2)CC1 ZINC001205627232 1313325992 /nfs/dbraw/zinc/32/59/92/1313325992.db2.gz ODVXHNKRNDLCBY-UYAOXDASSA-N 2 3 344.547 2.635 20 10 EFCDHP CCN1CCN(c2ccc(C[N@H+]3CC[C@@H](C)[C@@H](C[NH3+])CC3)cc2)CC1 ZINC001205627232 1313325995 /nfs/dbraw/zinc/32/59/95/1313325995.db2.gz ODVXHNKRNDLCBY-UYAOXDASSA-N 2 3 344.547 2.635 20 10 EFCDHP CCN1CCN(c2ccc(C[N@@H+]3CCC[C@H](C[NH3+])[C@H](C)C3)cc2)CC1 ZINC001206005517 1313389798 /nfs/dbraw/zinc/38/97/98/1313389798.db2.gz YJUPBSJYWJIDIX-UYAOXDASSA-N 2 3 344.547 2.635 20 10 EFCDHP CCN1CCN(c2ccc(C[N@H+]3CCC[C@H](C[NH3+])[C@H](C)C3)cc2)CC1 ZINC001206005517 1313389801 /nfs/dbraw/zinc/38/98/01/1313389801.db2.gz YJUPBSJYWJIDIX-UYAOXDASSA-N 2 3 344.547 2.635 20 10 EFCDHP CCN1CCN(c2ccc(C[N@@H+]3CCC[C@@H](C[NH3+])[C@H](C)C3)cc2)CC1 ZINC001206005516 1313389995 /nfs/dbraw/zinc/38/99/95/1313389995.db2.gz YJUPBSJYWJIDIX-QUCCMNQESA-N 2 3 344.547 2.635 20 10 EFCDHP CCN1CCN(c2ccc(C[N@H+]3CCC[C@@H](C[NH3+])[C@H](C)C3)cc2)CC1 ZINC001206005516 1313389998 /nfs/dbraw/zinc/38/99/98/1313389998.db2.gz YJUPBSJYWJIDIX-QUCCMNQESA-N 2 3 344.547 2.635 20 10 EFCDHP CCN1CCN(c2ccc(C[N@@H+]3CCC[C@](C)([NH3+])CC3)cc2)CC1 ZINC001205273180 1313262891 /nfs/dbraw/zinc/26/28/91/1313262891.db2.gz HBLDHXMFNXXZLF-FQEVSTJZSA-N 2 3 330.520 2.532 20 10 EFCDHP CCN1CCN(c2ccc(C[N@H+]3CCC[C@](C)([NH3+])CC3)cc2)CC1 ZINC001205273180 1313262895 /nfs/dbraw/zinc/26/28/95/1313262895.db2.gz HBLDHXMFNXXZLF-FQEVSTJZSA-N 2 3 330.520 2.532 20 10 EFCDHP CCN1CCN(c2ccc(C[N@H+]3CC[C@@H](C[NH3+])[C@@H](C)CC3)cc2)CC1 ZINC001205627230 1313326078 /nfs/dbraw/zinc/32/60/78/1313326078.db2.gz ODVXHNKRNDLCBY-ICSRJNTNSA-N 2 3 344.547 2.635 20 10 EFCDHP CCN1CCN(c2ccc(C[N@@H+]3CC[C@@H](C[NH3+])[C@@H](C)CC3)cc2)CC1 ZINC001205627230 1313326082 /nfs/dbraw/zinc/32/60/82/1313326082.db2.gz ODVXHNKRNDLCBY-ICSRJNTNSA-N 2 3 344.547 2.635 20 10 EFCDHP