smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc2ccccc2c1[C@@H](c1cccs1)[NH+]1CCCCC1 ZINC000000172897 563227545 /nfs/dbraw/zinc/22/75/45/563227545.db2.gz BSMWPQRBSSDOCB-HXUWFJFHSA-N 0 3 323.461 5.182 50 10 DKCAHN [O-]c1ccc2ccccc2c1[C@H](c1cccs1)[NH+]1CCCCC1 ZINC000000172898 563227190 /nfs/dbraw/zinc/22/71/90/563227190.db2.gz BSMWPQRBSSDOCB-FQEVSTJZSA-N 0 3 323.461 5.182 50 10 DKCAHN CC[NH+](CC)Cc1cc(C(C)(C)C)cc(-c2ccccc2)c1[O-] ZINC000001706301 180889931 /nfs/dbraw/zinc/88/99/31/180889931.db2.gz XAPKJTOWVOTWGP-UHFFFAOYSA-N 0 3 311.469 5.199 50 10 DKCAHN CC(C)[C@H]([NH2+][C@@H](C)c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000002184556 563301746 /nfs/dbraw/zinc/30/17/46/563301746.db2.gz AJVDHIAZMGCWGJ-AOMKIAJQSA-N 0 3 319.448 5.593 50 10 DKCAHN COc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000003877669 181051526 /nfs/dbraw/zinc/05/15/26/181051526.db2.gz QQQZGKVRDOCMAW-UHFFFAOYSA-N 0 3 300.361 5.140 50 10 biogenic DKCAHN c1ccc2c(c1)cccc2Nc1c2ccccc2nc2ccccc21 ZINC000003892251 181053167 /nfs/dbraw/zinc/05/31/67/181053167.db2.gz VTCBETOUGRNVEV-UHFFFAOYSA-N 0 3 320.395 6.285 50 10 DKCAHN Clc1ccccc1Nc1c2ccccc2nc2ccccc21 ZINC000003892252 181052802 /nfs/dbraw/zinc/05/28/02/181052802.db2.gz JWJNRFPYXGTVPU-UHFFFAOYSA-N 0 3 304.780 5.785 50 10 DKCAHN O=[N+]([O-])c1ccccc1Nc1c2ccccc2nc2ccccc21 ZINC000003896840 181053798 /nfs/dbraw/zinc/05/37/98/181053798.db2.gz QEPQNYIXWTVWDP-UHFFFAOYSA-N 0 3 315.332 5.040 50 10 DKCAHN O=[N+]([O-])c1cccc(Nc2c3ccccc3nc3ccccc32)c1 ZINC000003896841 181054058 /nfs/dbraw/zinc/05/40/58/181054058.db2.gz LOMJUIDZCZPNCP-UHFFFAOYSA-N 0 3 315.332 5.040 50 10 DKCAHN Cc1ccc2nc3ccccc3c(Nc3ccc(Cl)cc3)c2c1 ZINC000003899427 181054326 /nfs/dbraw/zinc/05/43/26/181054326.db2.gz YSLUHKPWBLCVDX-UHFFFAOYSA-N 0 3 318.807 6.093 50 10 DKCAHN Clc1cccc(Nc2c3ccccc3nc3ccccc32)c1 ZINC000003899977 181054220 /nfs/dbraw/zinc/05/42/20/181054220.db2.gz XNOGQBRATHMGLR-UHFFFAOYSA-N 0 3 304.780 5.785 50 10 DKCAHN Cc1ccc(Nc2c3ccccc3nc3ccccc32)cc1Cl ZINC000003909543 181056951 /nfs/dbraw/zinc/05/69/51/181056951.db2.gz CUYJYBGGWXXVPO-UHFFFAOYSA-N 0 3 318.807 6.093 50 10 DKCAHN Fc1ccc(Nc2c3ccccc3nc3ccccc32)c(F)c1 ZINC000003909546 181057116 /nfs/dbraw/zinc/05/71/16/181057116.db2.gz SOZKEJQQDVEALL-UHFFFAOYSA-N 0 3 306.315 5.410 50 10 DKCAHN Clc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000003909553 181056980 /nfs/dbraw/zinc/05/69/80/181056980.db2.gz JXSYYGUUFOZUHJ-UHFFFAOYSA-N 0 3 304.780 5.785 50 10 DKCAHN CCOc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000003953472 181058680 /nfs/dbraw/zinc/05/86/80/181058680.db2.gz XVEBRLBGCRNIRF-UHFFFAOYSA-N 0 3 314.388 5.530 50 10 DKCAHN c1ccc2cc(Nc3c4ccccc4nc4ccccc43)ccc2c1 ZINC000003953483 181058895 /nfs/dbraw/zinc/05/88/95/181058895.db2.gz GHZUDPYZBCVLAV-UHFFFAOYSA-N 0 3 320.395 6.285 50 10 DKCAHN COc1cccc(Nc2c3ccccc3nc3ccccc32)c1 ZINC000003953779 181058806 /nfs/dbraw/zinc/05/88/06/181058806.db2.gz KGQXALVHBONKAL-UHFFFAOYSA-N 0 3 300.361 5.140 50 10 DKCAHN O=[N+]([O-])c1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000004015369 181063227 /nfs/dbraw/zinc/06/32/27/181063227.db2.gz PAOOQRRWBZDBPN-UHFFFAOYSA-N 0 3 315.332 5.040 50 10 DKCAHN Cc1ccc(O)c(Nc2c3ccccc3nc3ccccc32)c1 ZINC000004168509 181080763 /nfs/dbraw/zinc/08/07/63/181080763.db2.gz RJGHPAYOFVCJQG-UHFFFAOYSA-N 0 3 300.361 5.146 50 10 DKCAHN Cc1ccc2nc3ccccc3c(Nc3ccccc3Cl)c2c1 ZINC000004718280 181141858 /nfs/dbraw/zinc/14/18/58/181141858.db2.gz FLUGOOVAQMMDAW-UHFFFAOYSA-N 0 3 318.807 6.093 50 10 DKCAHN COc1ccccc1Nc1c2ccccc2nc2ccccc21 ZINC000006663983 181367443 /nfs/dbraw/zinc/36/74/43/181367443.db2.gz BTEWJCAHJQYSKV-UHFFFAOYSA-N 0 3 300.361 5.140 50 10 DKCAHN CC(C)[C@H]([NH2+][C@H](C)c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000006754464 257137946 /nfs/dbraw/zinc/13/79/46/257137946.db2.gz AJVDHIAZMGCWGJ-ZHRRBRCNSA-N 0 3 319.448 5.593 50 10 DKCAHN CC(C)[C@@H]([NH2+][C@@H](C)c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000006754501 257137643 /nfs/dbraw/zinc/13/76/43/257137643.db2.gz AJVDHIAZMGCWGJ-KSFYIVLOSA-N 0 3 319.448 5.593 50 10 DKCAHN CC(C)[C@@H]([NH2+][C@H](C)c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000006754502 257138073 /nfs/dbraw/zinc/13/80/73/257138073.db2.gz AJVDHIAZMGCWGJ-OPAMFIHVSA-N 0 3 319.448 5.593 50 10 DKCAHN Cc1cc([O-])c(C[N@@H+]2CC=C(c3ccccc3)CC2)cc1C(C)C ZINC000007015775 563901165 /nfs/dbraw/zinc/90/11/65/563901165.db2.gz JXHDMMIHYVVZBH-UHFFFAOYSA-N 0 3 321.464 5.113 50 10 DKCAHN Cc1cc([O-])c(C[N@H+]2CC=C(c3ccccc3)CC2)cc1C(C)C ZINC000007015775 563901164 /nfs/dbraw/zinc/90/11/64/563901164.db2.gz JXHDMMIHYVVZBH-UHFFFAOYSA-N 0 3 321.464 5.113 50 10 DKCAHN CCOc1ccccc1Nc1c2ccccc2nc2ccccc21 ZINC000008042007 563946468 /nfs/dbraw/zinc/94/64/68/563946468.db2.gz BILSDFNDCMMYJV-UHFFFAOYSA-N 0 3 314.388 5.530 50 10 DKCAHN Cc1nc(Nc2c3ccccc3nc3ccccc32)sc1C ZINC000009089918 563352369 /nfs/dbraw/zinc/35/23/69/563352369.db2.gz OPPJLZNJJZMKBK-UHFFFAOYSA-N 0 3 305.406 5.205 50 10 DKCAHN CC[N@@H+](Cc1ccccc1)Cc1cc(-c2ccccc2)ccc1[O-] ZINC000012038353 563360789 /nfs/dbraw/zinc/36/07/89/563360789.db2.gz YWHOIWQHPNDQON-UHFFFAOYSA-N 0 3 317.432 5.081 50 10 DKCAHN CC[N@H+](Cc1ccccc1)Cc1cc(-c2ccccc2)ccc1[O-] ZINC000012038353 563360787 /nfs/dbraw/zinc/36/07/87/563360787.db2.gz YWHOIWQHPNDQON-UHFFFAOYSA-N 0 3 317.432 5.081 50 10 DKCAHN Cc1cc([O-])c(C[N@H+]2CCC[C@@H]2c2cccs2)cc1C(C)C ZINC000014077893 563558863 /nfs/dbraw/zinc/55/88/63/563558863.db2.gz PTVIFJDAPFMSHH-QGZVFWFLSA-N 0 3 315.482 5.223 50 10 DKCAHN Cc1cc([O-])c(C[N@@H+]2CCC[C@@H]2c2cccs2)cc1C(C)C ZINC000014077893 563558862 /nfs/dbraw/zinc/55/88/62/563558862.db2.gz PTVIFJDAPFMSHH-QGZVFWFLSA-N 0 3 315.482 5.223 50 10 DKCAHN Cc1cc([O-])c(C[N@H+]2CCC[C@H]2c2cccs2)cc1C(C)C ZINC000014077895 563559011 /nfs/dbraw/zinc/55/90/11/563559011.db2.gz PTVIFJDAPFMSHH-KRWDZBQOSA-N 0 3 315.482 5.223 50 10 DKCAHN Cc1cc([O-])c(C[N@@H+]2CCC[C@H]2c2cccs2)cc1C(C)C ZINC000014077895 563559009 /nfs/dbraw/zinc/55/90/09/563559009.db2.gz PTVIFJDAPFMSHH-KRWDZBQOSA-N 0 3 315.482 5.223 50 10 DKCAHN [O-]c1ccc(-c2ccccc2)cc1C[NH2+]Cc1cccc(Cl)c1 ZINC000014991349 563404427 /nfs/dbraw/zinc/40/44/27/563404427.db2.gz JBAQUFJOWQCHKJ-UHFFFAOYSA-N 0 3 323.823 5.002 50 10 DKCAHN c1nc2cc(Nc3c4ccccc4nc4ccccc43)ccc2[nH]1 ZINC000026841340 563882903 /nfs/dbraw/zinc/88/29/03/563882903.db2.gz AWWLLYZAVROLLZ-UHFFFAOYSA-N 0 3 310.360 5.008 50 10 DKCAHN CC(=O)c1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000029472827 563434754 /nfs/dbraw/zinc/43/47/54/563434754.db2.gz IKSDUCAEKHIKST-UHFFFAOYSA-N 0 3 312.372 5.334 50 10 DKCAHN CN(C)c1cccc(Nc2c3ccccc3nc3ccccc32)c1 ZINC000031773376 563944802 /nfs/dbraw/zinc/94/48/02/563944802.db2.gz HMDFWFQPHCPJRG-UHFFFAOYSA-N 0 3 313.404 5.198 50 10 DKCAHN Fc1ccc(Nc2c3ccccc3nc3ccccc32)cc1Cl ZINC000033699751 182720508 /nfs/dbraw/zinc/72/05/08/182720508.db2.gz YYNYUUPJGUTEKR-UHFFFAOYSA-N 0 3 322.770 5.924 50 10 DKCAHN CCCCNc1c2ccccc2nc2c3ccccc3ccc21 ZINC000096026561 563935105 /nfs/dbraw/zinc/93/51/05/563935105.db2.gz WJWJNHINUDVKNS-UHFFFAOYSA-N 0 3 300.405 5.753 50 10 DKCAHN