smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@@H]1C[N@@H+]2CCC[C@H](O)[C@H]2[C@@H](O)[C@@H]1O ZINC000003593056 183236158 /nfs/dbraw/zinc/23/61/58/183236158.db2.gz QTBDZCJQYXPZJL-KVEIKIFDSA-N 1 1 203.238 -2.092 1 0 BAAFMO O[C@@H]1C[N@@H+]2CCC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O ZINC000005600278 183235205 /nfs/dbraw/zinc/23/52/05/183235205.db2.gz QTBDZCJQYXPZJL-XDQCBXAXSA-N 1 1 203.238 -2.092 1 0 BAAFMO O[C@@H]1CCC[N@H+]2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]12 ZINC000005600419 183209213 /nfs/dbraw/zinc/20/92/13/183209213.db2.gz QTBDZCJQYXPZJL-JGKVKWKGSA-N 1 1 203.238 -2.092 1 0 BAAFMO CN[C@H]1C(O)[C@@H]([NH2+]C)[C@H](O)C(O)[C@@H]1O ZINC000005996518 560204185 /nfs/dbraw/zinc/20/41/85/560204185.db2.gz QRJMLIPXTTYRMQ-YWVWVNHFSA-N 1 1 206.242 -3.380 1 0 in-vitro BAAFMO O[C@@H]1C[N@H+]2[C@H]([C@@H]1O)[C@H](O)[C@H](O)C[C@H]2O ZINC000014616443 183249744 /nfs/dbraw/zinc/24/97/44/183249744.db2.gz HHLGVTQXFOVXKK-CVBHLRHXSA-N 1 1 205.210 -3.164 1 0 in-vivo BAAFMO O[C@@H]1C[N@H+]2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2[C@@H]1O ZINC000014616448 183245961 /nfs/dbraw/zinc/24/59/61/183245961.db2.gz KSWHMQGAWBUNLD-XAZAIFFQSA-N 1 1 205.210 -3.511 1 0 in-vivo BAAFMO [NH2+]=C1NCNc2c1ncn2C[C@@H](O)CO ZINC000028005956 181339566 /nfs/dbraw/zinc/33/95/66/181339566.db2.gz BTQDXQBBHKSYBZ-RXMQYKEDSA-N 1 1 211.225 -1.675 1 0 BAAFMO [NH2+]=C1NCNc2c1ncn2C[C@H](O)CO ZINC000028005958 181339448 /nfs/dbraw/zinc/33/94/48/181339448.db2.gz BTQDXQBBHKSYBZ-YFKPBYRVSA-N 1 1 211.225 -1.675 1 0 BAAFMO CCC[N@H+]1C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000028397364 169210439 /nfs/dbraw/zinc/21/04/39/169210439.db2.gz DUKKBXHYYSHSAI-UYXSQOIJSA-N 1 1 205.254 -1.844 1 0 BAAFMO CCC[N@H+]1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000028397368 169210431 /nfs/dbraw/zinc/21/04/31/169210431.db2.gz DUKKBXHYYSHSAI-XSPKLOCKSA-N 1 1 205.254 -1.844 1 0 BAAFMO O[C@H]1N[C@H](C[NH2+]Cc2ccccc2)[C@@H](O)[C@H]1O ZINC000028469099 183249687 /nfs/dbraw/zinc/24/96/87/183249687.db2.gz GTWDNIHZCBBNKH-DDHJBXDOSA-N 1 1 238.287 -1.212 1 0 BAAFMO OC[C@@H](O)[C@H]1[C@H](O)[C@@H](O)[C@@H]2CCC[N@H+]21 ZINC000028651876 183114838 /nfs/dbraw/zinc/11/48/38/183114838.db2.gz OXLUKGWOSYORHL-BGKGJTHRSA-N 1 1 203.238 -2.092 1 0 BAAFMO C[C@H]1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)[N@H+]21 ZINC000028654674 177338295 /nfs/dbraw/zinc/33/82/95/177338295.db2.gz PIBHCJDPQRCONN-ZLFMKPOPSA-N 1 1 203.238 -2.094 1 0 BAAFMO OC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@H](O)C[C@@H](CO)[N@H+]12 ZINC000028654685 183131498 /nfs/dbraw/zinc/13/14/98/183131498.db2.gz FKQQQROPNALGDM-ARADLNFTSA-N 1 1 219.237 -3.121 1 0 BAAFMO OC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@H](O)C[C@@H](CO)[N@H+]12 ZINC000028654695 183129771 /nfs/dbraw/zinc/12/97/71/183129771.db2.gz FKQQQROPNALGDM-ZLFMKPOPSA-N 1 1 219.237 -3.121 1 0 BAAFMO OC[C@H]1CC[N@H+]2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12 ZINC000028826692 183153153 /nfs/dbraw/zinc/15/31/53/183153153.db2.gz SFCAIHRLPSMRRE-ANZWQOBJSA-N 1 1 203.238 -2.235 1 0 BAAFMO OC[C@@H]1CC[N@H+]2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12 ZINC000028826693 183123874 /nfs/dbraw/zinc/12/38/74/183123874.db2.gz SFCAIHRLPSMRRE-OFPUPOEVSA-N 1 1 203.238 -2.235 1 0 BAAFMO COCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C ZINC000029132558 174318502 /nfs/dbraw/zinc/31/85/02/174318502.db2.gz OXORFQAJXZWKQU-BZNPZCIMSA-N 1 1 205.254 -1.580 1 0 BAAFMO CC(=O)NCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C ZINC000029132562 188283845 /nfs/dbraw/zinc/28/38/45/188283845.db2.gz XSTCOQQAVYQKBC-XCWAXFADSA-N 1 1 232.280 -2.091 1 0 BAAFMO CC(=O)NCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C ZINC000029132562 188283844 /nfs/dbraw/zinc/28/38/44/188283844.db2.gz XSTCOQQAVYQKBC-XCWAXFADSA-N 1 1 232.280 -2.091 1 0 BAAFMO C[C@@H]1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)[N@@H+]12 ZINC000038435115 176382773 /nfs/dbraw/zinc/38/27/73/176382773.db2.gz PIBHCJDPQRCONN-MVEQLIQHSA-N 1 1 203.238 -2.094 1 0 in-vivo BAAFMO OC[C@@H]1[C@@H](O)[C@@H](O)C[N@H+]1Cc1ccncc1 ZINC000040835075 183132785 /nfs/dbraw/zinc/13/27/85/183132785.db2.gz RUOOJHJSHXRXAF-OUAUKWLOSA-N 1 1 224.260 -1.020 1 0 BAAFMO OC[C@@H]1[C@@H](O)[C@@H](O)C[N@@H+]1Cc1ccncc1 ZINC000040835075 183132782 /nfs/dbraw/zinc/13/27/82/183132782.db2.gz RUOOJHJSHXRXAF-OUAUKWLOSA-N 1 1 224.260 -1.020 1 0 BAAFMO CN(O)c1nc(N2CCOCC2)nc(NN)[nH+]1 ZINC000045393797 536487612 /nfs/dbraw/zinc/48/76/12/536487612.db2.gz LWEVKSBVTOUSCD-UHFFFAOYSA-N 1 1 241.255 -1.181 1 0 BAAFMO Nc1cc[n+]([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]c1=O ZINC000048999952 181692504 /nfs/dbraw/zinc/69/25/04/181692504.db2.gz IDGSINFKTPAQKG-PULFBKJNSA-O 1 1 244.227 -2.732 1 0 BAAFMO CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC[NH3+] ZINC000066104566 173304720 /nfs/dbraw/zinc/30/47/20/173304720.db2.gz DPGRPMORSSCOTI-QMMMGPOBSA-N 1 1 239.279 -1.468 1 0 BAAFMO C[N@H+]1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1CO ZINC000103154338 173205324 /nfs/dbraw/zinc/20/53/24/173205324.db2.gz CVSZHOAOIZMVHV-YQXRAVKXSA-N 1 1 207.226 -3.264 1 0 BAAFMO O=CN1CC[NH2+]C[C@H]1[C@@]1(O)CCCO1 ZINC000205407870 348509941 /nfs/dbraw/zinc/50/99/41/348509941.db2.gz DZMXUWOWFQGNOJ-DTWKUNHWSA-N 1 1 200.238 -1.084 2 0 BAAFMO O=CN1CC[NH2+]C[C@H]1[C@]1(O)CCCO1 ZINC000205407888 348509850 /nfs/dbraw/zinc/50/98/50/348509850.db2.gz DZMXUWOWFQGNOJ-IUCAKERBSA-N 1 1 200.238 -1.084 2 0 BAAFMO O=CN1CC[NH2+]C[C@@H]1[C@@]1(O)CCCO1 ZINC000205407902 385458828 /nfs/dbraw/zinc/45/88/28/385458828.db2.gz DZMXUWOWFQGNOJ-RKDXNWHRSA-N 1 1 200.238 -1.084 2 0 BAAFMO O=CN1CC[NH2+]C[C@@H]1[C@]1(O)CCCO1 ZINC000205407918 385458914 /nfs/dbraw/zinc/45/89/14/385458914.db2.gz DZMXUWOWFQGNOJ-BDAKNGLRSA-N 1 1 200.238 -1.084 2 0 BAAFMO