smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(CO)(CO)C[NH2+]CC[N+](=O)[O-] 905354628 582647610 /nfs/dbraw/zinc/64/76/10/582647610.db2.gz ODGGYCUYNXHVAZ-UHFFFAOYSA-N 1 0 192.215 -1.156 20 5 AABDRO C[NH+](C)C[C@H](CO)NCC[N+](=O)[O-] 905371759 582647790 /nfs/dbraw/zinc/64/77/90/582647790.db2.gz IRKYZHVBCAYJJO-SSDOTTSWSA-N 1 0 191.231 -1.225 20 5 AABDRO O=[N+]([O-])CC[NH2+][C@@H]1COC[C@H]1O 905371932 582647914 /nfs/dbraw/zinc/64/79/14/582647914.db2.gz MBLGHMDKWUDQBR-PHDIDXHHSA-N 1 0 176.172 -1.388 20 5 AABDRO C[C@@H](O)[C@@H](CO)[NH2+]CC[N+](=O)[O-] 905347092 582648031 /nfs/dbraw/zinc/64/80/31/582648031.db2.gz VWVLMKPBLMHBSZ-PHDIDXHHSA-N 1 0 178.188 -1.406 20 5 AABDRO C[NH+](C)C[C@H](O)CNCC[N+](=O)[O-] 905347195 582648046 /nfs/dbraw/zinc/64/80/46/582648046.db2.gz WAOPHTRRXLLIOJ-SSDOTTSWSA-N 1 0 191.231 -1.225 20 5 AABDRO C[NH+](C)C[C@@H](O)CNCC[N+](=O)[O-] 905347196 582648106 /nfs/dbraw/zinc/64/81/06/582648106.db2.gz WAOPHTRRXLLIOJ-ZETCQYMHSA-N 1 0 191.231 -1.225 20 5 AABDRO C[NH+](C)C[C@@H](CO)NCC[N+](=O)[O-] 905371760 582648179 /nfs/dbraw/zinc/64/81/79/582648179.db2.gz IRKYZHVBCAYJJO-ZETCQYMHSA-N 1 0 191.231 -1.225 20 5 AABDRO O=[N+]([O-])CC[NH2+][C@H]1COC[C@H]1O 905399601 582648768 /nfs/dbraw/zinc/64/87/68/582648768.db2.gz MBLGHMDKWUDQBR-NTSWFWBYSA-N 1 0 176.172 -1.388 20 5 AABDRO CN(CCO)CC[NH2+]CC[N+](=O)[O-] 905492039 582650274 /nfs/dbraw/zinc/65/02/74/582650274.db2.gz XTGVZAZYZMVVLS-UHFFFAOYSA-N 1 0 191.231 -1.223 20 5 AABDRO COC[C@H](CO)[NH2+]CC[N+](=O)[O-] 1120273193 757806923 /nfs/dbraw/zinc/80/69/23/757806923.db2.gz NEXGYCNBGXGQJC-LURJTMIESA-N 1 0 178.188 -1.140 20 5 AABDRO COC[C@@H](CO)[NH2+]CC[N+](=O)[O-] 1120273194 757807139 /nfs/dbraw/zinc/80/71/39/757807139.db2.gz NEXGYCNBGXGQJC-ZCFIWIBFSA-N 1 0 178.188 -1.140 20 5 AABDRO CNC(=O)CC[NH2+]CC[N+](=O)[O-] 1120572977 757811100 /nfs/dbraw/zinc/81/11/00/757811100.db2.gz JIPSFHRYICOMJN-UHFFFAOYSA-N 1 0 175.188 -1.011 20 5 AABDRO O=[N+]([O-])CC[NH2+]CCn1ncnn1 1120497050 757811814 /nfs/dbraw/zinc/81/18/14/757811814.db2.gz QKVWXYXJBFTQRD-UHFFFAOYSA-N 1 0 186.175 -1.461 20 5 AABDRO O=[N+]([O-])CC[NH2+]C[C@H](O)CO 1334794678 1170342829 /nfs/dbraw/zinc/34/28/29/1170342829.db2.gz DCWKUEOQNQWLSR-YFKPBYRVSA-N 1 0 164.161 -1.794 20 5 AABDRO O=[N+]([O-])CC[NH2+]C[C@@H](O)CO 1334794670 1170344826 /nfs/dbraw/zinc/34/48/26/1170344826.db2.gz DCWKUEOQNQWLSR-RXMQYKEDSA-N 1 0 164.161 -1.794 20 5 AABDRO O=[N+]([O-])CC[NH2+]CCn1cnnn1 1335398682 1170355345 /nfs/dbraw/zinc/35/53/45/1170355345.db2.gz XYMAGAQKFXYNTJ-UHFFFAOYSA-N 1 0 186.175 -1.461 20 5 AABDRO O=C1C[C@@H]([NH2+]CC[N+](=O)[O-])CN1 1335424996 1170356456 /nfs/dbraw/zinc/35/64/56/1170356456.db2.gz BRUZVTPEUDRVJD-RXMQYKEDSA-N 1 0 173.172 -1.259 20 5 AABDRO O=C1C[C@H]([NH2+]CC[N+](=O)[O-])CN1 1335425008 1170357134 /nfs/dbraw/zinc/35/71/34/1170357134.db2.gz BRUZVTPEUDRVJD-YFKPBYRVSA-N 1 0 173.172 -1.259 20 5 AABDRO NC(=O)CC[NH2+]CC[N+](=O)[O-] 1335935400 1170361849 /nfs/dbraw/zinc/36/18/49/1170361849.db2.gz XILFNJITDDABPW-UHFFFAOYSA-N 1 0 161.161 -1.272 20 5 AABDRO O=[N+]([O-])CC[NH2+]C(CO)CO 1336028432 1170366162 /nfs/dbraw/zinc/36/61/62/1170366162.db2.gz IDHAVGGAQZEQAI-UHFFFAOYSA-N 1 0 164.161 -1.794 20 5 AABDRO COC[C@@H](O)C[NH2+]CC[N+](=O)[O-] 1336151178 1170369528 /nfs/dbraw/zinc/36/95/28/1170369528.db2.gz KEFZAIBVAVDOCF-LURJTMIESA-N 1 0 178.188 -1.140 20 5 AABDRO C[NH2+]C[C@@H](O)CNCC[N+](=O)[O-] 1337856219 1170399467 /nfs/dbraw/zinc/39/94/67/1170399467.db2.gz TVMQJZCHQIKFQV-ZCFIWIBFSA-N 1 0 177.204 -1.567 20 5 AABDRO C[NH2+]C[C@H](O)CNCC[N+](=O)[O-] 1337856217 1170401887 /nfs/dbraw/zinc/40/18/87/1170401887.db2.gz TVMQJZCHQIKFQV-LURJTMIESA-N 1 0 177.204 -1.567 20 5 AABDRO CC(=O)NCC[NH2+]CC[N+](=O)[O-] 1345090277 1170469925 /nfs/dbraw/zinc/46/99/25/1170469925.db2.gz MOXBLPRLLBCYJE-UHFFFAOYSA-N 1 0 175.188 -1.011 20 5 AABDRO COC[C@H](O)C[NH2+]CC[N+](=O)[O-] 1352802657 1170533337 /nfs/dbraw/zinc/53/33/37/1170533337.db2.gz KEFZAIBVAVDOCF-ZCFIWIBFSA-N 1 0 178.188 -1.140 20 5 AABDRO CNC(=O)NCC[NH2+]CC[N+](=O)[O-] 1357242519 1170560729 /nfs/dbraw/zinc/56/07/29/1170560729.db2.gz PUHOFYSUWFDATQ-UHFFFAOYSA-N 1 0 190.203 -1.218 20 5 AABDRO