smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+]CC1C[NH+](Cc2c3ccccc3c(Cl)c3ccccc32)C1 ZINC001210561919 1050294751 /nfs/dbraw/zinc/29/47/51/1050294751.db2.gz XVRCAHFOSVLOOO-UHFFFAOYSA-N 2 2 324.855 4.298 20 5 DIBDLP [NH3+][C@]12C[C@H]1C[N@H+](Cc1c3ccccc3c(Cl)c3ccccc31)C2 ZINC001235147855 1054666911 /nfs/dbraw/zinc/66/69/11/1054666911.db2.gz VEQPHYYLNGBZDM-RBZFPXEDSA-N 2 2 322.839 4.179 20 5 DIBDLP [NH3+][C@]12C[C@H]1C[N@@H+](Cc1c3ccccc3c(Cl)c3ccccc31)C2 ZINC001235147855 1054666918 /nfs/dbraw/zinc/66/69/18/1054666918.db2.gz VEQPHYYLNGBZDM-RBZFPXEDSA-N 2 2 322.839 4.179 20 5 DIBDLP CC[N@H+](CC[NH3+])Cc1ccc2ccc3cccc4ccc1c2c34 ZINC001236141035 1054969301 /nfs/dbraw/zinc/96/93/01/1054969301.db2.gz DFDXWCHOJIYNLS-UHFFFAOYSA-N 2 2 302.421 4.365 20 5 DIBDLP CC[N@@H+](CC[NH3+])Cc1ccc2ccc3cccc4ccc1c2c34 ZINC001236141035 1054969315 /nfs/dbraw/zinc/96/93/15/1054969315.db2.gz DFDXWCHOJIYNLS-UHFFFAOYSA-N 2 2 302.421 4.365 20 5 DIBDLP C[NH2+]CC[N@H+](C)Cc1c2ccccc2c(Cl)c2ccccc21 ZINC001204720278 1049894110 /nfs/dbraw/zinc/89/41/10/1049894110.db2.gz CUQQXZOXKAEQKM-UHFFFAOYSA-N 2 2 312.844 4.298 20 5 DIBDLP C[NH2+]CC[N@@H+](C)Cc1c2ccccc2c(Cl)c2ccccc21 ZINC001204720278 1049894114 /nfs/dbraw/zinc/89/41/14/1049894114.db2.gz CUQQXZOXKAEQKM-UHFFFAOYSA-N 2 2 312.844 4.298 20 5 DIBDLP C[N@H+](Cc1ccc2ccc3cccc4ccc1c2c34)[C@H]1CC[NH2+]C1 ZINC001235735829 1054791653 /nfs/dbraw/zinc/79/16/53/1054791653.db2.gz QYNVETCQZIRHGW-IBGZPJMESA-N 2 2 314.432 4.378 20 5 DIBDLP C[N@@H+](Cc1ccc2ccc3cccc4ccc1c2c34)[C@H]1CC[NH2+]C1 ZINC001235735829 1054791665 /nfs/dbraw/zinc/79/16/65/1054791665.db2.gz QYNVETCQZIRHGW-IBGZPJMESA-N 2 2 314.432 4.378 20 5 DIBDLP C[NH2+][C@@H]1CC[N@H+](Cc2ccc3ccc4cccc5ccc2c3c45)C1 ZINC001235829222 1054815254 /nfs/dbraw/zinc/81/52/54/1054815254.db2.gz OYGKYNJUVOHNGF-LJQANCHMSA-N 2 2 314.432 4.378 20 5 DIBDLP C[NH2+][C@@H]1CC[N@@H+](Cc2ccc3ccc4cccc5ccc2c3c45)C1 ZINC001235829222 1054815277 /nfs/dbraw/zinc/81/52/77/1054815277.db2.gz OYGKYNJUVOHNGF-LJQANCHMSA-N 2 2 314.432 4.378 20 5 DIBDLP [NH3+][C@@]12C[C@@H]1C[N@H+](Cc1c3ccccc3c(Cl)c3ccccc31)C2 ZINC001236032142 1054903179 /nfs/dbraw/zinc/90/31/79/1054903179.db2.gz VEQPHYYLNGBZDM-ZUOKHONESA-N 2 2 322.839 4.179 20 5 DIBDLP [NH3+][C@@]12C[C@@H]1C[N@@H+](Cc1c3ccccc3c(Cl)c3ccccc31)C2 ZINC001236032142 1054903186 /nfs/dbraw/zinc/90/31/86/1054903186.db2.gz VEQPHYYLNGBZDM-ZUOKHONESA-N 2 2 322.839 4.179 20 5 DIBDLP [NH3+][C@H]1CC[N@H+](Cc2c3ccccc3c(Cl)c3ccccc32)C1 ZINC001235363609 1054710658 /nfs/dbraw/zinc/71/06/58/1054710658.db2.gz SQDDVZDCUKKBAV-ZDUSSCGKSA-N 2 2 310.828 4.179 20 5 DIBDLP [NH3+][C@H]1CC[N@@H+](Cc2c3ccccc3c(Cl)c3ccccc32)C1 ZINC001235363609 1054710675 /nfs/dbraw/zinc/71/06/75/1054710675.db2.gz SQDDVZDCUKKBAV-ZDUSSCGKSA-N 2 2 310.828 4.179 20 5 DIBDLP C[N@@H+]1CCC[C@@H]1C[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000920415283 1052938827 /nfs/dbraw/zinc/93/88/27/1052938827.db2.gz MOJPQXKNEZTCLC-GOSISDBHSA-N 2 2 304.437 4.177 20 5 DIBDLP C[N@H+]1CCC[C@@H]1C[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000920415283 1052938832 /nfs/dbraw/zinc/93/88/32/1052938832.db2.gz MOJPQXKNEZTCLC-GOSISDBHSA-N 2 2 304.437 4.177 20 5 DIBDLP COc1cc[nH+]cc1Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 ZINC001176123925 1048576212 /nfs/dbraw/zinc/57/62/12/1048576212.db2.gz XWBOEDBCEPWVCT-UHFFFAOYSA-N 2 2 316.364 4.117 20 5 DIBDLP c1ccc2c(c1)cc1ccccc1c2C[N@@H+]1CC[NH+]2CCC1CC2 ZINC001141728363 1047281550 /nfs/dbraw/zinc/28/15/50/1047281550.db2.gz RESOEDQEPYYSEN-UHFFFAOYSA-N 2 2 316.448 4.273 20 5 DIBDLP c1ccc2c(c1)cc1ccccc1c2C[N@H+]1CC[NH+]2CCC1CC2 ZINC001141728363 1047281558 /nfs/dbraw/zinc/28/15/58/1047281558.db2.gz RESOEDQEPYYSEN-UHFFFAOYSA-N 2 2 316.448 4.273 20 5 DIBDLP C[N@@H+]1CCC[C@H]1C[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000920415285 1052938609 /nfs/dbraw/zinc/93/86/09/1052938609.db2.gz MOJPQXKNEZTCLC-SFHVURJKSA-N 2 2 304.437 4.177 20 5 DIBDLP C[N@H+]1CCC[C@H]1C[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000920415285 1052938614 /nfs/dbraw/zinc/93/86/14/1052938614.db2.gz MOJPQXKNEZTCLC-SFHVURJKSA-N 2 2 304.437 4.177 20 5 DIBDLP C[N@H+](Cc1ccc2ccc3cccc4ccc1c2c34)[C@@H]1CC[NH2+]C1 ZINC001235735831 1054791448 /nfs/dbraw/zinc/79/14/48/1054791448.db2.gz QYNVETCQZIRHGW-LJQANCHMSA-N 2 2 314.432 4.378 20 5 DIBDLP C[N@@H+](Cc1ccc2ccc3cccc4ccc1c2c34)[C@@H]1CC[NH2+]C1 ZINC001235735831 1054791459 /nfs/dbraw/zinc/79/14/59/1054791459.db2.gz QYNVETCQZIRHGW-LJQANCHMSA-N 2 2 314.432 4.378 20 5 DIBDLP c1cn(CCC[NH2+]Cc2c3ccccc3cc3ccccc32)c[nH+]1 ZINC000060806681 1038033384 /nfs/dbraw/zinc/03/33/84/1038033384.db2.gz OHHJWNOWPPGEHS-UHFFFAOYSA-N 2 2 315.420 4.369 20 5 DIBDLP C[NH2+]CC[N@H+](C)Cc1c2ccccc2c2cc3ccccc3oc1-2 ZINC001204720871 1049239964 /nfs/dbraw/zinc/23/99/64/1049239964.db2.gz XGXQCKJTRRMGQI-UHFFFAOYSA-N 2 2 318.420 4.342 20 5 DIBDLP C[NH2+]CC[N@@H+](C)Cc1c2ccccc2c2cc3ccccc3oc1-2 ZINC001204720871 1049239977 /nfs/dbraw/zinc/23/99/77/1049239977.db2.gz XGXQCKJTRRMGQI-UHFFFAOYSA-N 2 2 318.420 4.342 20 5 DIBDLP [NH3+][C@@H]1CC[N@H+](Cc2c3ccccc3c(Cl)c3ccccc32)C1 ZINC001236174050 1054978913 /nfs/dbraw/zinc/97/89/13/1054978913.db2.gz SQDDVZDCUKKBAV-CYBMUJFWSA-N 2 2 310.828 4.179 20 5 DIBDLP [NH3+][C@@H]1CC[N@@H+](Cc2c3ccccc3c(Cl)c3ccccc32)C1 ZINC001236174050 1054978926 /nfs/dbraw/zinc/97/89/26/1054978926.db2.gz SQDDVZDCUKKBAV-CYBMUJFWSA-N 2 2 310.828 4.179 20 5 DIBDLP CNc1ccc(Nc2ccc3cc4ccc(N)cc4[nH+]c3c2)c[nH+]1 ZINC001203459163 1055715859 /nfs/dbraw/zinc/71/58/59/1055715859.db2.gz YAYRXINBDQYUDI-UHFFFAOYSA-N 2 2 315.380 4.151 20 5 DIBDLP