smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+]1(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 6068303 571858048 /nfs/dbraw/zinc/85/80/48/571858048.db2.gz RPDFLURSXKOUMG-ULAWRXDQSA-N 1 0 192.235 -2.480 10 5 AABERO CC(CNCCO)([N+](=O)[O-])[N+](=O)[O-] 687728041 571902745 /nfs/dbraw/zinc/90/27/45/571902745.db2.gz UQSKTDYQLGSCTO-UHFFFAOYSA-N 1 0 193.159 -1.162 10 5 AABERO [NH3+]CCC[C@@]([NH3+])(C[N+](=O)[O-])C(=O)[O-] 687728382 571906767 /nfs/dbraw/zinc/90/67/67/571906767.db2.gz XCEYGTLWNGYTOJ-ZCFIWIBFSA-N 1 0 191.187 -1.216 10 5 AABERO [NH3+]CCC[C@]([NH3+])(C[N+](=O)[O-])C(=O)[O-] 687759072 571958794 /nfs/dbraw/zinc/95/87/94/571958794.db2.gz XCEYGTLWNGYTOJ-LURJTMIESA-N 1 0 191.187 -1.216 10 5 AABERO [NH3+]CCNC(=O)[C@H]1C[C@H]1[N+](=O)[O-] 308091835 572675015 /nfs/dbraw/zinc/67/50/15/572675015.db2.gz UHDOEOFROLERSK-CRCLSJGQSA-N 1 0 173.172 -1.274 10 5 AABERO [NH3+]CCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 308091836 572675775 /nfs/dbraw/zinc/67/57/75/572675775.db2.gz UHDOEOFROLERSK-RFZPGFLSSA-N 1 0 173.172 -1.274 10 5 AABERO [NH3+]CCNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-] 308091837 572676817 /nfs/dbraw/zinc/67/68/17/572676817.db2.gz UHDOEOFROLERSK-UHNVWZDZSA-N 1 0 173.172 -1.274 10 5 AABERO [NH3+]CCNC(=O)[C@H]1C[C@@H]1[N+](=O)[O-] 308091838 572677023 /nfs/dbraw/zinc/67/70/23/572677023.db2.gz UHDOEOFROLERSK-WHFBIAKZSA-N 1 0 173.172 -1.274 10 5 AABERO [NH3+]CCN1CCNC1=C[N+](=O)[O-] 117936252 572798904 /nfs/dbraw/zinc/79/89/04/572798904.db2.gz YFQNFDFZOUKLGV-WAYWQWQTSA-N 1 0 172.188 -1.074 10 5 AABERO C[NH2+]CCNC(=O)[C@H]1C[C@@H]1[N+](=O)[O-] 308724137 573789576 /nfs/dbraw/zinc/78/95/76/573789576.db2.gz FTWXHUPAJYFVDB-WDSKDSINSA-N 1 0 187.199 -1.013 10 5 AABERO C[NH2+]CCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 308724132 573790158 /nfs/dbraw/zinc/79/01/58/573790158.db2.gz FTWXHUPAJYFVDB-PHDIDXHHSA-N 1 0 187.199 -1.013 10 5 AABERO C[NH2+]CCNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-] 308724135 573790309 /nfs/dbraw/zinc/79/03/09/573790309.db2.gz FTWXHUPAJYFVDB-RITPCOANSA-N 1 0 187.199 -1.013 10 5 AABERO NC(=O)[C@@H]([NH3+])Cn1cc([N+](=O)[O-])cn1 127809665 574045309 /nfs/dbraw/zinc/04/53/09/574045309.db2.gz ADRCDXRUBKDLKW-YFKPBYRVSA-N 1 0 199.170 -1.396 10 5 AABERO NC(=O)[C@@H]([NH3+])Cn1cnc([N+](=O)[O-])c1 127808704 574045623 /nfs/dbraw/zinc/04/56/23/574045623.db2.gz BKXHUKZLDFQFNR-BYPYZUCNSA-N 1 0 199.170 -1.396 10 5 AABERO NC(=O)[C@H]([NH3+])Cn1cc([N+](=O)[O-])cn1 127809874 574046574 /nfs/dbraw/zinc/04/65/74/574046574.db2.gz ADRCDXRUBKDLKW-RXMQYKEDSA-N 1 0 199.170 -1.396 10 5 AABERO NC(=O)[C@H]([NH3+])Cn1cnc([N+](=O)[O-])c1 127808941 574046607 /nfs/dbraw/zinc/04/66/07/574046607.db2.gz BKXHUKZLDFQFNR-SCSAIBSYSA-N 1 0 199.170 -1.396 10 5 AABERO C[N+](C)(C)C[C@H](O)CC(N)=O 8299266 168692837 /nfs/dbraw/zinc/69/28/37/168692837.db2.gz KWIXGIMKELMNGH-ZCFIWIBFSA-O 1 0 161.225 -1.071 10 5 in-vitro AABERO [NH3+]C[C@@H](O)Cn1cnc([N+](=O)[O-])n1 37730005 169205229 /nfs/dbraw/zinc/20/52/29/169205229.db2.gz JAYYYNONMFJAJZ-SCSAIBSYSA-N 1 0 187.159 -1.494 10 5 AABERO [NH3+]C[C@H](O)Cn1cnc([N+](=O)[O-])n1 37730006 169212820 /nfs/dbraw/zinc/21/28/20/169212820.db2.gz JAYYYNONMFJAJZ-BYPYZUCNSA-N 1 0 187.159 -1.494 10 5 AABERO C[N+](CO)(CO)CO 6469482 171020332 /nfs/dbraw/zinc/02/03/32/171020332.db2.gz DRDCQJADRSJFFD-UHFFFAOYSA-N 1 0 122.144 -1.718 10 5 in-vivo AABERO C[N+](C)(C)C[C@@H](O)CC(N)=O 901338 342942104 /nfs/dbraw/zinc/94/21/04/342942104.db2.gz KWIXGIMKELMNGH-LURJTMIESA-O 1 0 161.225 -1.071 10 5 in-vitro AABERO C[N+](C)(C[C@H](O)CO)C[C@H](O)CO 116088852 343768250 /nfs/dbraw/zinc/76/82/50/343768250.db2.gz RMPYVORFTOWKBH-YUMQZZPRSA-N 1 0 194.251 -2.231 10 5 AABERO C[N+](C)(C[C@H](O)CO)C[C@@H](O)CO 116088850 343768562 /nfs/dbraw/zinc/76/85/62/343768562.db2.gz RMPYVORFTOWKBH-OCAPTIKFSA-N 1 0 194.251 -2.231 10 5 AABERO C[N+](C)(C[C@@H](O)CO)C[C@@H](O)CO 116088848 343768635 /nfs/dbraw/zinc/76/86/35/343768635.db2.gz RMPYVORFTOWKBH-HTQZYQBOSA-N 1 0 194.251 -2.231 10 5 AABERO C[N+](C)(C)C[C@H](O)[C@H]([NH3+])C(=O)[O-] 2585439 717095157 /nfs/dbraw/zinc/09/51/57/717095157.db2.gz RKNHTGDLNNBLGZ-WDSKDSINSA-O 1 0 177.224 -1.535 10 5 AABERO CC[N+](CCO)(CCO)CCO 5955416 717102901 /nfs/dbraw/zinc/10/29/01/717102901.db2.gz ZUWBDURKZIRDFQ-UHFFFAOYSA-N 1 0 178.252 -1.200 10 5 AABERO OC1C[N+]2(C1)CC(O)C2 13375287 717108025 /nfs/dbraw/zinc/10/80/25/717108025.db2.gz HDKZWRBPFIPXIE-UHFFFAOYSA-N 1 0 130.167 -1.448 10 5 AABERO C[N+](C)(CCO)C[C@@H](O)CO 34195471 717123845 /nfs/dbraw/zinc/12/38/45/717123845.db2.gz XFIHFOKUSPUTEJ-SSDOTTSWSA-N 1 0 164.225 -1.592 10 5 AABERO C[N+](C)(N)N 34204370 717124130 /nfs/dbraw/zinc/12/41/30/717124130.db2.gz AIIXIYKLUMZNGV-UHFFFAOYSA-N 1 0 76.123 -1.190 10 5 AABERO C[N+](C)(CCO)C[C@H](O)CO 34195469 717124145 /nfs/dbraw/zinc/12/41/45/717124145.db2.gz XFIHFOKUSPUTEJ-ZETCQYMHSA-N 1 0 164.225 -1.592 10 5 AABERO C[N@@+]12CC=C(CO)[C@]1(O)[C@H](O)CC2 255234154 717171447 /nfs/dbraw/zinc/17/14/47/717171447.db2.gz MHCDHCVYFDHGEB-UTLUCORTSA-N 1 0 186.231 -1.182 10 5 AABERO C[N@+]12CC=C(CO)[C@@]1(O)[C@H](O)CC2 257482452 717178259 /nfs/dbraw/zinc/17/82/59/717178259.db2.gz MHCDHCVYFDHGEB-OPRDCNLKSA-N 1 0 186.231 -1.182 10 5 AABERO C[N@+]12CC=C(CO)[C@]1(O)[C@@H](O)CC2 257482451 717178477 /nfs/dbraw/zinc/17/84/77/717178477.db2.gz MHCDHCVYFDHGEB-LPEHRKFASA-N 1 0 186.231 -1.182 10 5 AABERO C[N@+]12CC=C(CO)[C@@]1(O)[C@@H](O)CC2 257482449 717178575 /nfs/dbraw/zinc/17/85/75/717178575.db2.gz MHCDHCVYFDHGEB-IVZWLZJFSA-N 1 0 186.231 -1.182 10 5 AABERO C[N@+]12CC=C(CO)[C@]1(O)[C@H](O)CC2 257482450 717178577 /nfs/dbraw/zinc/17/85/77/717178577.db2.gz MHCDHCVYFDHGEB-KXUCPTDWSA-N 1 0 186.231 -1.182 10 5 AABERO C[N@+]12CC[C@H](O)[C@@]1(O)[C@H](CO)CC2 307556744 717182288 /nfs/dbraw/zinc/18/22/88/717182288.db2.gz UOVVQGLCSPJQFZ-XKNYDFJKSA-N 1 0 188.247 -1.102 10 5 AABERO C[N@+]12CC[C@H](O)[C@]1(O)[C@@H](CO)CC2 307556742 717182297 /nfs/dbraw/zinc/18/22/97/717182297.db2.gz UOVVQGLCSPJQFZ-RGOKHQFPSA-N 1 0 188.247 -1.102 10 5 AABERO C[N+]1(CCO)CC(O)C1 238488788 573732617 /nfs/dbraw/zinc/73/26/17/573732617.db2.gz QLXAJTPRLWYDMD-UHFFFAOYSA-N 1 0 132.183 -1.200 10 5 AABERO C[NH2+]CCNC(=O)[C@H]1C[C@H]1[N+](=O)[O-] 308724129 573787828 /nfs/dbraw/zinc/78/78/28/573787828.db2.gz FTWXHUPAJYFVDB-NTSWFWBYSA-N 1 0 187.199 -1.013 10 5 AABERO