smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)c2c(n(C)c[n+]2C)N[C@H]1N 40980870 167898308 /nfs/dbraw/zinc/89/83/08/167898308.db2.gz OEPQHMQNEMMUFC-MRVPVSSYSA-O 1 0 196.234 -1.411 1 0 AAAFRO C[NH2+][C@H]1[C@@H](O)[C@H](O)OC[C@]1(C)O 8242307 168058921 /nfs/dbraw/zinc/05/89/21/168058921.db2.gz VXWORWYFOFDZLY-UCROKIRRSA-N 1 0 177.200 -1.965 1 0 AAAFRO CO[C@H]1C[NH2+]C[C@H](O)[C@@H]1O 27644670 168218613 /nfs/dbraw/zinc/21/86/13/168218613.db2.gz CMFIEBJULIYBDQ-ZLUOBGJFSA-N 1 0 147.174 -1.674 1 0 AAAFRO CO[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O 27644659 168218619 /nfs/dbraw/zinc/21/86/19/168218619.db2.gz CMFIEBJULIYBDQ-SRQIZXRXSA-N 1 0 147.174 -1.674 1 0 AAAFRO CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1[NH3+] 73402462 168220131 /nfs/dbraw/zinc/22/01/31/168220131.db2.gz XHDMMHGPVFQYSU-AZGQCCRYSA-N 1 0 163.173 -1.962 1 0 AAAFRO C[C@@H](O)NC[C@H]1[NH2+]C[C@@H](O)[C@@H]1O 26497088 168396966 /nfs/dbraw/zinc/39/69/66/168396966.db2.gz ILPLXBQAXZPQTP-DBRKOABJSA-N 1 0 176.216 -2.392 1 0 AAAFRO C[C@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@@H]1O 26574718 168659876 /nfs/dbraw/zinc/65/98/76/168659876.db2.gz SRXWNPSUBPQINT-PAMBMQIZSA-N 1 0 161.201 -1.564 1 0 AAAFRO NC(=[NH2+])NC(=[NH2+])NCCS(=O)[O-] 28250782 169137452 /nfs/dbraw/zinc/13/74/52/169137452.db2.gz VKWBRTSJKPVGHJ-UHFFFAOYSA-N 1 0 193.232 -1.784 1 0 AAAFRO N[C@H]1NC(=[NH2+])Nc2nc[nH]c21 27425831 169172335 /nfs/dbraw/zinc/17/23/35/169172335.db2.gz VMBIKMLKDBHIRB-VKHMYHEASA-N 1 0 152.161 -1.084 1 0 in-vitro AAAFRO [NH3+]C1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O 26577523 169173530 /nfs/dbraw/zinc/17/35/30/169173530.db2.gz LZCRRHQKPAEPKL-ZLIBEWLCSA-N 1 0 149.146 -3.229 1 0 AAAFRO [NH3+]C1[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O 26577525 169173689 /nfs/dbraw/zinc/17/36/89/169173689.db2.gz LZCRRHQKPAEPKL-WQNBZEEGSA-N 1 0 149.146 -3.229 1 0 AAAFRO [NH3+]C1[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O 26577522 169173866 /nfs/dbraw/zinc/17/38/66/169173866.db2.gz LZCRRHQKPAEPKL-AJQRYJNJSA-N 1 0 149.146 -3.229 1 0 in-vitro AAAFRO [NH3+]CCCNc1c(O)c(=O)c1=O 13603642 169179376 /nfs/dbraw/zinc/17/93/76/169179376.db2.gz FMJXWUZHESOTCD-RUDMXATFSA-N 1 0 170.168 -1.417 1 0 AAAFRO [NH3+]CCCS(=O)(=O)NO 29462947 169184819 /nfs/dbraw/zinc/18/48/19/169184819.db2.gz QGHVAPMVBCWQKQ-UHFFFAOYSA-N 1 0 154.191 -1.356 1 0 AAAFRO [NH3+]COCC[C@@H]([NH3+])C(=O)[O-] 66102653 169201541 /nfs/dbraw/zinc/20/15/41/169201541.db2.gz AKSIYNOQZYMJED-SCSAIBSYSA-N 1 0 148.162 -1.279 1 0 AAAFRO [NH3+]COCC[C@H]([NH3+])C(=O)[O-] 66102651 169201702 /nfs/dbraw/zinc/20/17/02/169201702.db2.gz AKSIYNOQZYMJED-BYPYZUCNSA-N 1 0 148.162 -1.279 1 0 AAAFRO N[C@@H](Cc1c[nH]cn1)C(=O)CO 169321754 169247940 /nfs/dbraw/zinc/24/79/40/169247940.db2.gz WCOLXSNPWKVRIZ-LURJTMIESA-N 1 0 169.184 -1.159 1 0 AAAFRO [NH3+][C@@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O 14827287 169258868 /nfs/dbraw/zinc/25/88/68/169258868.db2.gz VDLOJRUTNRJDJO-ULQPCXBYSA-N 1 0 193.199 -3.477 1 0 AAAFRO [NH3+][C@@H]1C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O 14827290 169259838 /nfs/dbraw/zinc/25/98/38/169259838.db2.gz VDLOJRUTNRJDJO-VEIUFWFVSA-N 1 0 193.199 -3.477 1 0 AAAFRO [NH3+][C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O 103197513 169260899 /nfs/dbraw/zinc/26/08/99/169260899.db2.gz JXAOTICXQLILTC-PQRKRRIQSA-N 1 0 179.172 -3.868 1 0 AAAFRO [NH3+][C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@]1(O)CO 13904531 169280700 /nfs/dbraw/zinc/28/07/00/169280700.db2.gz FFHSAAAKCQFNFB-DSOBHZJASA-N 1 0 179.172 -3.867 1 0 AAAFRO [NH3+][C@H]1[C@@H]2CC[C@@]1(O)[C@@H](O)[C@@H](O)C2 27093937 169281845 /nfs/dbraw/zinc/28/18/45/169281845.db2.gz YZPAVTVEJWCWQB-LQOSVEJXSA-N 1 0 173.212 -1.420 1 0 AAAFRO NC[C@H]1[NH2+]C[C@@H](O)[C@@H]1O 26497100 169217945 /nfs/dbraw/zinc/21/79/45/169217945.db2.gz PTUICKYMXFZVGV-UOWFLXDJSA-N 1 0 132.163 -2.361 1 0 AAAFRO O=C1[C@@H]2C[NH2+]C[C@@H]2C(=O)N1CCCO 49113413 169392447 /nfs/dbraw/zinc/39/24/47/169392447.db2.gz ZPCZLSGARDFZFM-KNVOCYPGSA-N 1 0 198.222 -1.427 1 0 AAAFRO O=CNC[NH2+]CCO 31862320 169398538 /nfs/dbraw/zinc/39/85/38/169398538.db2.gz PYAUJHYBRZTYIA-UHFFFAOYSA-N 1 0 118.136 -1.728 1 0 AAAFRO [NH3+]CCC(=O)NCC[C@H]([NH3+])C(=O)[O-] 12503315 171025804 /nfs/dbraw/zinc/02/58/04/171025804.db2.gz ZTTQHTAQUGLWNQ-YFKPBYRVSA-N 1 0 189.215 -1.747 1 0 in-vivo AAAFRO [NH3+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 26287177 171044664 /nfs/dbraw/zinc/04/46/64/171044664.db2.gz CGHLMFMBMIQDFZ-BIVRFLNRSA-N 1 0 193.199 -3.213 1 0 AAAFRO [NH3+]C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 26287185 171044947 /nfs/dbraw/zinc/04/49/47/171044947.db2.gz CGHLMFMBMIQDFZ-CJZRUXIPSA-N 1 0 193.199 -3.213 1 0 AAAFRO [NH3+]C[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 26287171 171045156 /nfs/dbraw/zinc/04/51/56/171045156.db2.gz CGHLMFMBMIQDFZ-TYDWOXHJSA-N 1 0 193.199 -3.213 1 0 AAAFRO [NH3+]C[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 26287191 171045245 /nfs/dbraw/zinc/04/52/45/171045245.db2.gz CGHLMFMBMIQDFZ-GKHCUFPYSA-N 1 0 193.199 -3.213 1 0 AAAFRO [NH3+]C[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 26834542 171045837 /nfs/dbraw/zinc/04/58/37/171045837.db2.gz CGHLMFMBMIQDFZ-ZYNSJIGGSA-N 1 0 193.199 -3.213 1 0 AAAFRO [NH3+]C[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 26830818 171045915 /nfs/dbraw/zinc/04/59/15/171045915.db2.gz CGHLMFMBMIQDFZ-OVHBTUCOSA-N 1 0 193.199 -3.213 1 0 AAAFRO [NH3+]C[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 26830814 171046167 /nfs/dbraw/zinc/04/61/67/171046167.db2.gz CGHLMFMBMIQDFZ-UOYQFSTFSA-N 1 0 193.199 -3.213 1 0 AAAFRO CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1[NH3+] 73402466 171111386 /nfs/dbraw/zinc/11/13/86/171111386.db2.gz XHDMMHGPVFQYSU-UNTFVMJOSA-N 1 0 163.173 -1.962 1 0 AAAFRO [NH3+]C[C@H]1O[C@@H]2OCC[C@@]1(O)[C@H]2O 73196838 171111631 /nfs/dbraw/zinc/11/16/31/171111631.db2.gz HFFJKBVJZAJGAT-BWBBJGPYSA-N 1 0 175.184 -1.818 1 0 AAAFRO OCC1(CO)[C@H](O)C2CC[NH+]1CC2 1564047 171220684 /nfs/dbraw/zinc/22/06/84/171220684.db2.gz DUCZTSWDCHMOFG-MRVPVSSYSA-N 1 0 187.239 -1.204 1 0 AAAFRO OCC1(CO)[C@@H](O)C2CC[NH+]1CC2 2028173 171220838 /nfs/dbraw/zinc/22/08/38/171220838.db2.gz DUCZTSWDCHMOFG-QMMMGPOBSA-N 1 0 187.239 -1.204 1 0 AAAFRO NC(=[NH2+])CNCC[C@@H]([NH3+])C(=O)[O-] 33832889 290727232 /nfs/dbraw/zinc/72/72/32/290727232.db2.gz OBBGOBVJGCAAOZ-SCSAIBSYSA-N 1 0 174.204 -1.686 1 0 biogenic,in-vitro AAAFRO O[C@@H]1[C@@H](O)[C@H](O)[C@@]23[C@@H](O)C[C@@H]2[NH2+][C@H]13 95919189 290727717 /nfs/dbraw/zinc/72/77/17/290727717.db2.gz PKBCJIBJRXGYOM-FQKVTVPSSA-N 1 0 187.195 -2.826 1 0 biogenic,in-vitro AAAFRO O[C@H]1[C@H](O)[C@H](O)[C@@H]2[NH2+][C@@]1(O)C[C@H]2O 95909997 290727760 /nfs/dbraw/zinc/72/77/60/290727760.db2.gz GGOJRYWHKVYFQK-JWCLTRPWSA-N 1 0 191.183 -3.506 1 0 biogenic,in-vitro AAAFRO O[C@H]1[C@H](O)[C@H]2[NH2+][C@H](O)C[C@@]2(O)[C@@H]1O 95914250 290727768 /nfs/dbraw/zinc/72/77/68/290727768.db2.gz IFQPCHMKFVCTDW-KTWJAUQNSA-N 1 0 191.183 -3.506 1 0 biogenic,in-vitro AAAFRO O[C@@H]1[C@@H]2CC[C@@](O)([NH2+]2)[C@H](O)[C@@H]1O 12153281 351363282 /nfs/dbraw/zinc/36/32/82/351363282.db2.gz FXFBVZOJVHCEDO-CJZRUXIPSA-N 1 0 175.184 -2.477 1 0 AAAFRO O[C@@H]1[C@@H](O)[C@H](O)[C@@]23CC[C@@H]2[NH2+][C@H]13 95919188 560054642 /nfs/dbraw/zinc/05/46/42/560054642.db2.gz PUQUORHKCFEMBR-BZFXHQDJSA-N 1 0 171.196 -1.797 1 0 biogenic,in-vitro AAAFRO [NH3+]C1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O 1532891 560181886 /nfs/dbraw/zinc/18/18/86/560181886.db2.gz JXAOTICXQLILTC-UYSNGIAKSA-N 1 0 179.172 -3.868 1 0 in-vitro AAAFRO OC1[C@@H](O)C[NH2+]C[C@H]1O 2526475 560187477 /nfs/dbraw/zinc/18/74/77/560187477.db2.gz RMCNETIHECSPMZ-NGQZWQHPSA-N 1 0 133.147 -2.328 1 0 in-vitro,metabolite AAAFRO NC(=O)CCO[NH+]=C(N)N 13542370 560219212 /nfs/dbraw/zinc/21/92/12/560219212.db2.gz YIKFZYLCEQFNSC-UHFFFAOYSA-N 1 0 146.150 -1.724 1 0 in-vitro AAAFRO OC1[C@@H](O)[C@H]2CC[C@H]([NH2+]2)[C@H]1O 14858510 560227356 /nfs/dbraw/zinc/22/73/56/560227356.db2.gz SYOMWKCHPLIBRY-OKHTVQBWSA-N 1 0 159.185 -1.797 1 0 biogenic,in-vitro AAAFRO