smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cnc(=O)[nH]c1=O 1708261 342961000 /nfs/dbraw/zinc/96/10/00/342961000.db2.gz LQNJTAUZHVRIQS-UHFFFAOYSA-N 0 2 141.130 -1.049 40 0 AAABLN CCOC(=O)[C@@H]([NH3+])CS(=O)(=O)[O-] 72201432 167349315 /nfs/dbraw/zinc/34/93/15/167349315.db2.gz UHIBPTBMHLQMEA-BYPYZUCNSA-N 0 2 197.212 -1.235 40 0 AAABLN CCOC(=O)c1nn(C)c(=O)[nH]c1=O 1685879 167378798 /nfs/dbraw/zinc/37/87/98/167378798.db2.gz UXJCYARDTPINPQ-UHFFFAOYSA-N 0 2 199.166 -1.355 40 0 AAABLN CN1C(=O)[C@H](O)N(C)C1=O 5967231 167897399 /nfs/dbraw/zinc/89/73/99/167897399.db2.gz AFUWTBVQIHBTMS-VKHMYHEASA-N 0 2 144.130 -1.171 40 0 AAABLN COC(=O)c1nn(C)c(=O)[nH]c1=O 1686836 168138208 /nfs/dbraw/zinc/13/82/08/168138208.db2.gz ZHMSVDBMGZHGSN-UHFFFAOYSA-N 0 2 185.139 -1.745 40 0 AAABLN Cc1n[nH]c2nnnn2c1=O 8834353 168994669 /nfs/dbraw/zinc/99/46/69/168994669.db2.gz NYWPGRLRTWMEPK-UHFFFAOYSA-N 0 2 152.117 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/nfs/dbraw/zinc/26/51/55/169265155.db2.gz UWXDDXOZBBELQX-VKHMYHEASA-N 0 2 155.090 -1.169 40 0 AAABLN [NH3+][C@H](CCO)[P@](=O)([O-])O 1720918 169265156 /nfs/dbraw/zinc/26/51/56/169265156.db2.gz UWXDDXOZBBELQX-VKHMYHEASA-N 0 2 155.090 -1.169 40 0 AAABLN [NH3+][C@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-] 3870300 169269098 /nfs/dbraw/zinc/26/90/98/169269098.db2.gz ASNFTDCKZKHJSW-UWTATZPHSA-N 0 2 189.127 -2.459 40 0 biogenic,in-vitro AAABLN Nc1c2[nH]cnc2nc(=O)n1O 33748054 169283176 /nfs/dbraw/zinc/28/31/76/169283176.db2.gz ASKVZTZNHMOSGT-UHFFFAOYSA-N 0 2 167.128 -1.061 40 0 AAABLN Nc1n[nH]c(=O)c(=O)n1N 38700922 169303882 /nfs/dbraw/zinc/30/38/82/169303882.db2.gz UQYGXJDOOYFKRL-UHFFFAOYSA-N 0 2 143.106 -2.772 40 0 AAABLN Nc1nc(NCCO)cc(=O)[nH]1 17314283 169304466 /nfs/dbraw/zinc/30/44/66/169304466.db2.gz BFYURLDNKXKHHL-UHFFFAOYSA-N 0 2 170.172 -1.244 40 0 AAABLN Nc1n[nH]c(S(=O)(=O)CCO)n1 85343336 169306671 /nfs/dbraw/zinc/30/66/71/169306671.db2.gz ZZOXUEDLJIEPOH-UHFFFAOYSA-N 0 2 192.200 -1.847 40 0 AAABLN Nc1nc2n(n1)C(=O)C(=O)N2 17005549 169308166 /nfs/dbraw/zinc/30/81/66/169308166.db2.gz OBUBYXWLXRSLTH-UHFFFAOYSA-N 0 2 153.101 -1.547 40 0 AAABLN Nc1nc[nH+]c(N)c1S(=O)(=O)[O-] 1752451 169310374 /nfs/dbraw/zinc/31/03/74/169310374.db2.gz OPKCXXLBUQADAL-UHFFFAOYSA-N 0 2 190.184 -1.112 40 0 AAABLN O=C1NNC(=O)NN1 4578623 169388732 /nfs/dbraw/zinc/38/87/32/169388732.db2.gz XMKLTEGSALONPH-UHFFFAOYSA-N 0 2 116.080 -1.572 40 0 AAABLN O=c1nc2n(c(=O)[nH]1)CCN2 1682354 171000319 /nfs/dbraw/zinc/00/03/19/171000319.db2.gz KZJQBBLYNDPFKU-UHFFFAOYSA-N 0 2 154.129 -1.643 40 0 AAABLN CNC(=O)c1nn(C)c(=O)[nH]c1=O 1687728 342958676 /nfs/dbraw/zinc/95/86/76/342958676.db2.gz GWYLHMWRFFYWIN-UHFFFAOYSA-N 0 2 184.155 -2.172 40 0 AAABLN CN1C(=O)N=C([O-])[C@@H]([NH3+])C1=O 1705182 342960735 /nfs/dbraw/zinc/96/07/35/342960735.db2.gz BWSLPDFWDSLDQQ-UWTATZPHSA-N 0 2 157.129 -1.978 40 0 AAABLN CN1C(=O)N=C([O-])[C@H]([NH3+])C1=O 5004403 342997845 /nfs/dbraw/zinc/99/78/45/342997845.db2.gz BWSLPDFWDSLDQQ-REOHCLBHSA-N 0 2 157.129 -1.978 40 0 AAABLN CN([NH3+])CC(=O)[O-] 26507302 343088760 /nfs/dbraw/zinc/08/87/60/343088760.db2.gz RWMZLUCRSBRPTG-UHFFFAOYSA-N 0 2 104.109 -1.124 40 0 AAABLN O=c1cc(O)[nH]c(=O)[nH]1 3626638 351318055 /nfs/dbraw/zinc/31/80/55/351318055.db2.gz GWEJPUMJAQFCBN-UHFFFAOYSA-N 0 2 128.087 -1.231 40 0 in-vitro AAABLN NC1(O)C(=O)NC(=O)NC1=O 1590964 534552090 /nfs/dbraw/zinc/55/20/90/534552090.db2.gz VSZJQRNBZXFRFL-UHFFFAOYSA-N 0 2 159.101 -3.000 40 0 AAABLN