smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN[C@H]1[C@@H](O)[C@H](O)OC[C@]1(C)O 8242307 168058924 /nfs/dbraw/zinc/05/89/24/168058924.db2.gz VXWORWYFOFDZLY-UCROKIRRSA-N 0 3 177.200 -1.965 1 0 AAAFHN CO[C@H]1CNC[C@H](O)[C@@H]1O 27644670 168218614 /nfs/dbraw/zinc/21/86/14/168218614.db2.gz CMFIEBJULIYBDQ-ZLUOBGJFSA-N 0 3 147.174 -1.674 1 0 AAAFHN CO[C@H]1CNC[C@@H](O)[C@@H]1O 27644659 168218622 /nfs/dbraw/zinc/21/86/22/168218622.db2.gz CMFIEBJULIYBDQ-SRQIZXRXSA-N 0 3 147.174 -1.674 1 0 AAAFHN CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N 73402462 168220133 /nfs/dbraw/zinc/22/01/33/168220133.db2.gz XHDMMHGPVFQYSU-AZGQCCRYSA-N 0 3 163.173 -1.962 1 0 AAAFHN C[C@@H](O)NC[C@H]1NC[C@@H](O)[C@@H]1O 26497088 168396968 /nfs/dbraw/zinc/39/69/68/168396968.db2.gz ILPLXBQAXZPQTP-DBRKOABJSA-N 0 3 176.216 -2.392 1 0 AAAFHN N=C1Nc2nc[nH]c2[C@@H](N)N1 27425831 169172337 /nfs/dbraw/zinc/17/23/37/169172337.db2.gz VMBIKMLKDBHIRB-VKHMYHEASA-N 0 3 152.161 -1.084 1 0 in-vitro AAAFHN NC1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O 26577523 169173533 /nfs/dbraw/zinc/17/35/33/169173533.db2.gz LZCRRHQKPAEPKL-ZLIBEWLCSA-N 0 3 149.146 -3.229 1 0 AAAFHN NC1[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O 26577525 169173693 /nfs/dbraw/zinc/17/36/93/169173693.db2.gz LZCRRHQKPAEPKL-WQNBZEEGSA-N 0 3 149.146 -3.229 1 0 AAAFHN NC1[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O 26577522 169173868 /nfs/dbraw/zinc/17/38/68/169173868.db2.gz LZCRRHQKPAEPKL-AJQRYJNJSA-N 0 3 149.146 -3.229 1 0 in-vitro AAAFHN [NH3+]CCCNc1c([O-])c(=O)c1=O 13603642 169179380 /nfs/dbraw/zinc/17/93/80/169179380.db2.gz FMJXWUZHESOTCD-RUDMXATFSA-N 0 3 170.168 -1.417 1 0 AAAFHN NCOCC[C@@H]([NH3+])C(=O)[O-] 66102653 169201542 /nfs/dbraw/zinc/20/15/42/169201542.db2.gz AKSIYNOQZYMJED-SCSAIBSYSA-N 0 3 148.162 -1.279 1 0 AAAFHN NCOCC[C@H]([NH3+])C(=O)[O-] 66102651 169201703 /nfs/dbraw/zinc/20/17/03/169201703.db2.gz AKSIYNOQZYMJED-BYPYZUCNSA-N 0 3 148.162 -1.279 1 0 AAAFHN N[C@@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O 14827287 169258869 /nfs/dbraw/zinc/25/88/69/169258869.db2.gz VDLOJRUTNRJDJO-ULQPCXBYSA-N 0 3 193.199 -3.477 1 0 AAAFHN N[C@@H]1C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O 14827290 169259839 /nfs/dbraw/zinc/25/98/39/169259839.db2.gz VDLOJRUTNRJDJO-VEIUFWFVSA-N 0 3 193.199 -3.477 1 0 AAAFHN N[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O 103197513 169260900 /nfs/dbraw/zinc/26/09/00/169260900.db2.gz JXAOTICXQLILTC-PQRKRRIQSA-N 0 3 179.172 -3.868 1 0 AAAFHN N[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@]1(O)CO 13904531 169280703 /nfs/dbraw/zinc/28/07/03/169280703.db2.gz FFHSAAAKCQFNFB-DSOBHZJASA-N 0 3 179.172 -3.867 1 0 AAAFHN O=C1C(O)[C@H](O)C(O)[C@@H](O)[C@@H]1O 1685950 169392956 /nfs/dbraw/zinc/39/29/56/169392956.db2.gz VYEGBDHSGHXOGT-MBMOQRBOSA-N 0 3 178.140 -3.626 1 0 AAAFHN O=CNCNCCO 31862320 169398540 /nfs/dbraw/zinc/39/85/40/169398540.db2.gz PYAUJHYBRZTYIA-UHFFFAOYSA-N 0 3 118.136 -1.728 1 0 AAAFHN NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 26287177 171044668 /nfs/dbraw/zinc/04/46/68/171044668.db2.gz CGHLMFMBMIQDFZ-BIVRFLNRSA-N 0 3 193.199 -3.213 1 0 AAAFHN NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 26287185 171044950 /nfs/dbraw/zinc/04/49/50/171044950.db2.gz CGHLMFMBMIQDFZ-CJZRUXIPSA-N 0 3 193.199 -3.213 1 0 AAAFHN NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 26287171 171045159 /nfs/dbraw/zinc/04/51/59/171045159.db2.gz CGHLMFMBMIQDFZ-TYDWOXHJSA-N 0 3 193.199 -3.213 1 0 AAAFHN NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 26287191 171045248 /nfs/dbraw/zinc/04/52/48/171045248.db2.gz CGHLMFMBMIQDFZ-GKHCUFPYSA-N 0 3 193.199 -3.213 1 0 AAAFHN NC[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 26834542 171045839 /nfs/dbraw/zinc/04/58/39/171045839.db2.gz CGHLMFMBMIQDFZ-ZYNSJIGGSA-N 0 3 193.199 -3.213 1 0 AAAFHN NC[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 26830818 171045916 /nfs/dbraw/zinc/04/59/16/171045916.db2.gz CGHLMFMBMIQDFZ-OVHBTUCOSA-N 0 3 193.199 -3.213 1 0 AAAFHN NC[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 26830814 171046168 /nfs/dbraw/zinc/04/61/68/171046168.db2.gz CGHLMFMBMIQDFZ-UOYQFSTFSA-N 0 3 193.199 -3.213 1 0 AAAFHN CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N 73402466 171111389 /nfs/dbraw/zinc/11/13/89/171111389.db2.gz XHDMMHGPVFQYSU-UNTFVMJOSA-N 0 3 163.173 -1.962 1 0 AAAFHN NC[C@H]1O[C@@H]2OCC[C@@]1(O)[C@H]2O 73196838 171111636 /nfs/dbraw/zinc/11/16/36/171111636.db2.gz HFFJKBVJZAJGAT-BWBBJGPYSA-N 0 3 175.184 -1.818 1 0 AAAFHN OCC1(CO)[C@H](O)C2CCN1CC2 1564047 171220686 /nfs/dbraw/zinc/22/06/86/171220686.db2.gz DUCZTSWDCHMOFG-MRVPVSSYSA-N 0 3 187.239 -1.204 1 0 AAAFHN OCC1(CO)[C@@H](O)C2CCN1CC2 2028173 171220841 /nfs/dbraw/zinc/22/08/41/171220841.db2.gz DUCZTSWDCHMOFG-QMMMGPOBSA-N 0 3 187.239 -1.204 1 0 AAAFHN O[C@@H]1[C@@H](O)[C@H](O)[C@@]23[C@@H](O)C[C@@H]2N[C@H]13 95919189 290727723 /nfs/dbraw/zinc/72/77/23/290727723.db2.gz PKBCJIBJRXGYOM-FQKVTVPSSA-N 0 3 187.195 -2.826 1 0 biogenic,in-vitro AAAFHN O[C@H]1[C@H](O)[C@H]2N[C@H](O)C[C@@]2(O)[C@@H]1O 95914250 290727776 /nfs/dbraw/zinc/72/77/76/290727776.db2.gz IFQPCHMKFVCTDW-KTWJAUQNSA-N 0 3 191.183 -3.506 1 0 biogenic,in-vitro AAAFHN O[C@@H]1[C@@H]2CC[C@@](O)(N2)[C@H](O)[C@@H]1O 12153281 351363294 /nfs/dbraw/zinc/36/32/94/351363294.db2.gz FXFBVZOJVHCEDO-CJZRUXIPSA-N 0 3 175.184 -2.477 1 0 AAAFHN O[C@@H]1[C@@H](O)[C@H](O)[C@@]23CC[C@@H]2N[C@H]13 95919188 560054643 /nfs/dbraw/zinc/05/46/43/560054643.db2.gz PUQUORHKCFEMBR-BZFXHQDJSA-N 0 3 171.196 -1.797 1 0 biogenic,in-vitro AAAFHN NC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O 1532891 560181887 /nfs/dbraw/zinc/18/18/87/560181887.db2.gz JXAOTICXQLILTC-UYSNGIAKSA-N 0 3 179.172 -3.868 1 0 in-vitro AAAFHN OC1[C@@H](O)CNC[C@H]1O 2526475 560187478 /nfs/dbraw/zinc/18/74/78/560187478.db2.gz RMCNETIHECSPMZ-NGQZWQHPSA-N 0 3 133.147 -2.328 1 0 in-vitro,metabolite AAAFHN