smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@]1(N)CCC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001204937603 1049317108 /nfs/dbraw/zinc/31/71/08/1049317108.db2.gz FXNMBJRDVTUIMG-NRFANRHFSA-N 1 3 304.437 4.306 20 5 DIBDHO C[C@]1(N)CCC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001204937603 1049317119 /nfs/dbraw/zinc/31/71/19/1049317119.db2.gz FXNMBJRDVTUIMG-NRFANRHFSA-N 1 3 304.437 4.306 20 5 DIBDHO C[C@@]1(N)CCC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001204937604 1049317617 /nfs/dbraw/zinc/31/76/17/1049317617.db2.gz FXNMBJRDVTUIMG-OAQYLSRUSA-N 1 3 304.437 4.306 20 5 DIBDHO C[C@@]1(N)CCC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001204937604 1049317624 /nfs/dbraw/zinc/31/76/24/1049317624.db2.gz FXNMBJRDVTUIMG-OAQYLSRUSA-N 1 3 304.437 4.306 20 5 DIBDHO C[C@H]1C[NH2+]CCCN1Cc1c2ccccc2cc2ccccc21 ZINC001206263096 1049693441 /nfs/dbraw/zinc/69/34/41/1049693441.db2.gz OAGBJBDJOQTPPX-INIZCTEOSA-N 1 3 304.437 4.177 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2CN1CC[C@@H]2[NH2+]CC[C@H]2C1 ZINC001235274006 1054697599 /nfs/dbraw/zinc/69/75/99/1054697599.db2.gz SZRMRBGKCKXZAF-AVRDEDQJSA-N 1 3 316.448 4.177 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2C[N@@H+]1CC[C@H]2CNCC[C@H]21 ZINC001222619904 1052518540 /nfs/dbraw/zinc/51/85/40/1052518540.db2.gz APQFHXVMRXHMOB-PGRDOPGGSA-N 1 3 316.448 4.177 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2C[N@H+]1CC[C@H]2CNCC[C@H]21 ZINC001222619904 1052518544 /nfs/dbraw/zinc/51/85/44/1052518544.db2.gz APQFHXVMRXHMOB-PGRDOPGGSA-N 1 3 316.448 4.177 20 5 DIBDHO CCN1CC[C@@H](C[NH2+]Cc2c3ccccc3cc3ccccc32)C1 ZINC000916835214 1052658228 /nfs/dbraw/zinc/65/82/28/1052658228.db2.gz LBGCVQGNJBSUSN-KRWDZBQOSA-N 1 3 318.464 4.424 20 5 DIBDHO C[C@H](C[NH2+]Cc1c2ccccc2cc2ccccc21)CN(C)C ZINC001560488301 1060283134 /nfs/dbraw/zinc/28/31/34/1060283134.db2.gz ZTLRAVDNZRLPJN-MRXNPFEDSA-N 1 3 306.453 4.280 20 5 DIBDHO c1cc2ccc3ccc(C[N@@H+]4CCCNCC4)c4ccc(c1)c2c34 ZINC001204655137 1049212335 /nfs/dbraw/zinc/21/23/35/1049212335.db2.gz XLLGYKJMSXCPOF-UHFFFAOYSA-N 1 3 314.432 4.379 20 5 DIBDHO c1cc2ccc3ccc(C[N@H+]4CCCNCC4)c4ccc(c1)c2c34 ZINC001204655137 1049212342 /nfs/dbraw/zinc/21/23/42/1049212342.db2.gz XLLGYKJMSXCPOF-UHFFFAOYSA-N 1 3 314.432 4.379 20 5 DIBDHO [NH3+]CC1CN(Cc2c3ccccc3c3cc4ccccc4oc2-3)C1 ZINC001210545017 1050290709 /nfs/dbraw/zinc/29/07/09/1050290709.db2.gz NKOVXFVVMJUDDO-UHFFFAOYSA-N 1 3 316.404 4.081 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2CN1CCC2(CC[NH2+]2)CC1 ZINC000817865868 1042127372 /nfs/dbraw/zinc/12/73/72/1042127372.db2.gz NQKIQEOGLJUGNK-UHFFFAOYSA-N 1 3 316.448 4.321 20 5 DIBDHO C[C@@H]1CNCC[C@@H]1[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000841062868 1047377697 /nfs/dbraw/zinc/37/76/97/1047377697.db2.gz CZBBNIPFKAAUCK-VFNWGFHPSA-N 1 3 304.437 4.081 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2C[N@@H+]1CCC12CCNCC2 ZINC001235103673 1054656010 /nfs/dbraw/zinc/65/60/10/1054656010.db2.gz WDAXYGXJFRCTIM-UHFFFAOYSA-N 1 3 316.448 4.321 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2C[N@H+]1CCC12CCNCC2 ZINC001235103673 1054656016 /nfs/dbraw/zinc/65/60/16/1054656016.db2.gz WDAXYGXJFRCTIM-UHFFFAOYSA-N 1 3 316.448 4.321 20 5 DIBDHO NC[C@H]1CCC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001235674314 1054769946 /nfs/dbraw/zinc/76/99/46/1054769946.db2.gz FDGAUTFPOFSGEH-MRXNPFEDSA-N 1 3 304.437 4.164 20 5 DIBDHO NC[C@H]1CCC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001235674314 1054769959 /nfs/dbraw/zinc/76/99/59/1054769959.db2.gz FDGAUTFPOFSGEH-MRXNPFEDSA-N 1 3 304.437 4.164 20 5 DIBDHO C[C@@H](C[NH2+]Cc1c2ccccc2cc2ccccc21)CN(C)C ZINC001560488300 1060281909 /nfs/dbraw/zinc/28/19/09/1060281909.db2.gz ZTLRAVDNZRLPJN-INIZCTEOSA-N 1 3 306.453 4.280 20 5 DIBDHO C[C@H]1CNCC[C@H]1[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000841062870 1047377746 /nfs/dbraw/zinc/37/77/46/1047377746.db2.gz CZBBNIPFKAAUCK-YCRPNKLZSA-N 1 3 304.437 4.081 20 5 DIBDHO C[C@H]1CNCC[C@@H]1[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000841062863 1047377076 /nfs/dbraw/zinc/37/70/76/1047377076.db2.gz CZBBNIPFKAAUCK-BTYIYWSLSA-N 1 3 304.437 4.081 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2CN1CC[C@@H]2[NH2+]CC[C@@H]2C1 ZINC001235274010 1054698139 /nfs/dbraw/zinc/69/81/39/1054698139.db2.gz SZRMRBGKCKXZAF-GCJKJVERSA-N 1 3 316.448 4.177 20 5 DIBDHO NC[C@@H]1CCC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001235674310 1054766890 /nfs/dbraw/zinc/76/68/90/1054766890.db2.gz FDGAUTFPOFSGEH-INIZCTEOSA-N 1 3 304.437 4.164 20 5 DIBDHO NC[C@@H]1CCC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001235674310 1054766896 /nfs/dbraw/zinc/76/68/96/1054766896.db2.gz FDGAUTFPOFSGEH-INIZCTEOSA-N 1 3 304.437 4.164 20 5 DIBDHO [NH3+]C[C@@H]1CCN(Cc2c3ccccc3c(Cl)c3ccccc32)C1 ZINC001235750262 1054797884 /nfs/dbraw/zinc/79/78/84/1054797884.db2.gz NWZAESKABUZCBU-AWEZNQCLSA-N 1 3 324.855 4.427 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2C[N@@H+]1C[C@H]2CC[C@@H](C1)NC2 ZINC001236061141 1054921812 /nfs/dbraw/zinc/92/18/12/1054921812.db2.gz NOCJLASHLLNRHK-LPHOPBHVSA-N 1 3 316.448 4.177 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2C[N@H+]1C[C@H]2CC[C@@H](C1)NC2 ZINC001236061141 1054921828 /nfs/dbraw/zinc/92/18/28/1054921828.db2.gz NOCJLASHLLNRHK-LPHOPBHVSA-N 1 3 316.448 4.177 20 5 DIBDHO C[C@H]1C[C@H](NCc2c3ccccc3cc3ccccc32)CC[NH2+]1 ZINC000841060790 1047377208 /nfs/dbraw/zinc/37/72/08/1047377208.db2.gz BVGLXPDQYMWIKL-MAUKXSAKSA-N 1 3 304.437 4.223 20 5 DIBDHO C[C@H]1C[C@H]([NH2+]Cc2c3ccccc3cc3ccccc32)CCN1 ZINC000841060790 1047377217 /nfs/dbraw/zinc/37/72/17/1047377217.db2.gz BVGLXPDQYMWIKL-MAUKXSAKSA-N 1 3 304.437 4.223 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2C[N@@H+]1C[C@H]2CCCN[C@H]2C1 ZINC001235219742 1054683552 /nfs/dbraw/zinc/68/35/52/1054683552.db2.gz ZZEGRXJZVDBHCA-GCJKJVERSA-N 1 3 316.448 4.177 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2C[N@H+]1C[C@H]2CCCN[C@H]2C1 ZINC001235219742 1054683556 /nfs/dbraw/zinc/68/35/56/1054683556.db2.gz ZZEGRXJZVDBHCA-GCJKJVERSA-N 1 3 316.448 4.177 20 5 DIBDHO CN(Cc1c2ccccc2cc2ccccc21)C[C@@H]1CC[NH2+]C1 ZINC001235842631 1054821940 /nfs/dbraw/zinc/82/19/40/1054821940.db2.gz QFNKXHWAIVDATQ-MRXNPFEDSA-N 1 3 304.437 4.034 20 5 DIBDHO CCN1CC[C@H](C[NH2+]Cc2c3ccccc3cc3ccccc32)C1 ZINC000916835215 1052658007 /nfs/dbraw/zinc/65/80/07/1052658007.db2.gz LBGCVQGNJBSUSN-QGZVFWFLSA-N 1 3 318.464 4.424 20 5 DIBDHO CN(Cc1c2ccccc2cc2ccccc21)C[C@H]1CC[NH2+]C1 ZINC001235842630 1054823874 /nfs/dbraw/zinc/82/38/74/1054823874.db2.gz QFNKXHWAIVDATQ-INIZCTEOSA-N 1 3 304.437 4.034 20 5 DIBDHO C[C@@]1(CN)CC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001236606071 1055204345 /nfs/dbraw/zinc/20/43/45/1055204345.db2.gz ZBHJEMAXVDQARX-NRFANRHFSA-N 1 3 304.437 4.164 20 5 DIBDHO C[C@@]1(CN)CC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001236606071 1055204354 /nfs/dbraw/zinc/20/43/54/1055204354.db2.gz ZBHJEMAXVDQARX-NRFANRHFSA-N 1 3 304.437 4.164 20 5 DIBDHO C[C@@H]1CNCC[C@H]1[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000841062866 1047376975 /nfs/dbraw/zinc/37/69/75/1047376975.db2.gz CZBBNIPFKAAUCK-QVKFZJNVSA-N 1 3 304.437 4.081 20 5 DIBDHO C[C@@H]1C[C@H](NCc2c3ccccc3cc3ccccc32)CC[NH2+]1 ZINC000841060788 1047377142 /nfs/dbraw/zinc/37/71/42/1047377142.db2.gz BVGLXPDQYMWIKL-CRAIPNDOSA-N 1 3 304.437 4.223 20 5 DIBDHO C[C@@H]1C[C@H]([NH2+]Cc2c3ccccc3cc3ccccc32)CCN1 ZINC000841060788 1047377156 /nfs/dbraw/zinc/37/71/56/1047377156.db2.gz BVGLXPDQYMWIKL-CRAIPNDOSA-N 1 3 304.437 4.223 20 5 DIBDHO C[NH2+]C1CCN(Cc2c3ccccc3cc3ccccc32)CC1 ZINC000843049392 1047526075 /nfs/dbraw/zinc/52/60/75/1047526075.db2.gz MVBUJQVFBVUVKP-UHFFFAOYSA-N 1 3 304.437 4.177 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2CN1CCCC2(C[NH2+]C2)C1 ZINC001235711965 1054785189 /nfs/dbraw/zinc/78/51/89/1054785189.db2.gz WNLYATKHFIPLIC-UHFFFAOYSA-N 1 3 316.448 4.178 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2C[N@@H+]1CCCC2(CNC2)C1 ZINC001235711965 1054785203 /nfs/dbraw/zinc/78/52/03/1054785203.db2.gz WNLYATKHFIPLIC-UHFFFAOYSA-N 1 3 316.448 4.178 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2C[N@H+]1CCCC2(CNC2)C1 ZINC001235711965 1054785211 /nfs/dbraw/zinc/78/52/11/1054785211.db2.gz WNLYATKHFIPLIC-UHFFFAOYSA-N 1 3 316.448 4.178 20 5 DIBDHO C[C@@H]1C[C@@H](NCc2c3ccccc3cc3ccccc32)CC[NH2+]1 ZINC000841060791 1047376304 /nfs/dbraw/zinc/37/63/04/1047376304.db2.gz BVGLXPDQYMWIKL-QAPCUYQASA-N 1 3 304.437 4.223 20 5 DIBDHO C[C@@H]1C[C@@H]([NH2+]Cc2c3ccccc3cc3ccccc32)CCN1 ZINC000841060791 1047376315 /nfs/dbraw/zinc/37/63/15/1047376315.db2.gz BVGLXPDQYMWIKL-QAPCUYQASA-N 1 3 304.437 4.223 20 5 DIBDHO C[C@H]1C[C@@H](NCc2c3ccccc3cc3ccccc32)CC[NH2+]1 ZINC000841060793 1047377600 /nfs/dbraw/zinc/37/76/00/1047377600.db2.gz BVGLXPDQYMWIKL-YJBOKZPZSA-N 1 3 304.437 4.223 20 5 DIBDHO C[C@H]1C[C@@H]([NH2+]Cc2c3ccccc3cc3ccccc32)CCN1 ZINC000841060793 1047377619 /nfs/dbraw/zinc/37/76/19/1047377619.db2.gz BVGLXPDQYMWIKL-YJBOKZPZSA-N 1 3 304.437 4.223 20 5 DIBDHO C[C@H]1CN(Cc2c3ccccc3cc3ccccc32)CCC[NH2+]1 ZINC001236094616 1054941342 /nfs/dbraw/zinc/94/13/42/1054941342.db2.gz GNCXDEIOGLZSFZ-INIZCTEOSA-N 1 3 304.437 4.177 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2CN1CC[C@H]2[NH2+]CC[C@@H]2C1 ZINC001235274016 1054698217 /nfs/dbraw/zinc/69/82/17/1054698217.db2.gz SZRMRBGKCKXZAF-XMSQKQJNSA-N 1 3 316.448 4.177 20 5 DIBDHO CN(CCC[NH3+])Cc1ccc2ccc3cccc4ccc1c2c34 ZINC001235435179 1054722383 /nfs/dbraw/zinc/72/23/83/1054722383.db2.gz BSXDEPDBXDXGCD-UHFFFAOYSA-N 1 3 302.421 4.365 20 5 DIBDHO C[C@@H]1CCN(Cc2c3ccccc3cc3ccccc32)CC[NH2+]1 ZINC001210496164 1050267873 /nfs/dbraw/zinc/26/78/73/1050267873.db2.gz FRUYTICVJFSEDX-MRXNPFEDSA-N 1 3 304.437 4.177 20 5 DIBDHO c1ccc2c(c1)cc1ccccc1c2CN1CC[C@H]2[NH2+]CC[C@H]2C1 ZINC001235274013 1054697216 /nfs/dbraw/zinc/69/72/16/1054697216.db2.gz SZRMRBGKCKXZAF-PGRDOPGGSA-N 1 3 316.448 4.177 20 5 DIBDHO [NH3+]C[C@H]1CCN(Cc2c3ccccc3c(Cl)c3ccccc32)C1 ZINC001235750263 1054797154 /nfs/dbraw/zinc/79/71/54/1054797154.db2.gz NWZAESKABUZCBU-CQSZACIVSA-N 1 3 324.855 4.427 20 5 DIBDHO C[C@H]1CCN(Cc2c3ccccc3cc3ccccc32)CC[NH2+]1 ZINC001210496163 1050266970 /nfs/dbraw/zinc/26/69/70/1050266970.db2.gz FRUYTICVJFSEDX-INIZCTEOSA-N 1 3 304.437 4.177 20 5 DIBDHO C[C@]1(CN)CC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001236606072 1055204087 /nfs/dbraw/zinc/20/40/87/1055204087.db2.gz ZBHJEMAXVDQARX-OAQYLSRUSA-N 1 3 304.437 4.164 20 5 DIBDHO C[C@]1(CN)CC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001236606072 1055204098 /nfs/dbraw/zinc/20/40/98/1055204098.db2.gz ZBHJEMAXVDQARX-OAQYLSRUSA-N 1 3 304.437 4.164 20 5 DIBDHO