smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=CNCc1cc([N+](=O)[O-])ccc1O 687728559 571910307 /nfs/dbraw/zinc/91/03/07/571910307.db2.gz ACBHFYGLDRAGPP-UHFFFAOYSA-N 0 2 196.162 0.546 10 10 ACCELN COC(=O)c1scc(N)c1O 238371032 573373434 /nfs/dbraw/zinc/37/34/34/573373434.db2.gz FNFWLPGWMDGMNV-UHFFFAOYSA-N 0 2 173.193 0.823 10 10 ACCELN [NH3+]C[C@@]1(c2ccccc2O)CCC[NH2+]1 258344399 573440332 /nfs/dbraw/zinc/44/03/32/573440332.db2.gz VOFVZLDLMZAMQF-LLVKDONJSA-N 0 2 192.262 0.930 10 10 ACCELN Cn1ncc2ccc(O)c(=O)c-2c1O 238533408 573835011 /nfs/dbraw/zinc/83/50/11/573835011.db2.gz YJCLTCXTAXLPAA-UHFFFAOYSA-N 0 2 192.174 0.345 10 10 ACCELN [N-]=[N+]=NCCCn1[nH]c(=O)ccc1=O 42416088 573945777 /nfs/dbraw/zinc/94/57/77/573945777.db2.gz HWGLYIQIVMJUHX-UHFFFAOYSA-N 0 2 195.182 0.649 10 10 ACCELN NC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1 141653017 571761121 /nfs/dbraw/zinc/76/11/21/571761121.db2.gz WXSDVLIPNRUETJ-UHFFFAOYSA-N 0 2 198.134 0.105 10 10 ACCELN CNN=Nc1nc[nH]c1C(=O)OC 18113498 571767809 /nfs/dbraw/zinc/76/78/09/571767809.db2.gz DENXXPHCWBFNER-UHFFFAOYSA-N 0 2 183.171 0.414 10 10 ACCELN CC(=O)C(=O)c1ccc(O)cc1O 1562452 571773937 /nfs/dbraw/zinc/77/39/37/571773937.db2.gz MOVQQBCNWHNYBP-UHFFFAOYSA-N 0 2 180.159 0.870 10 10 ACCELN O=C1CC(=S)C1 206581031 571855064 /nfs/dbraw/zinc/85/50/64/571855064.db2.gz LEWZQOWTYFOTIJ-UHFFFAOYSA-N 0 2 100.142 0.719 10 10 ACCELN O=C1C=C(S)C1 206581031 571855062 /nfs/dbraw/zinc/85/50/62/571855062.db2.gz LEWZQOWTYFOTIJ-UHFFFAOYSA-N 0 2 100.142 0.719 10 10 ACCELN O=Cc1c([N+](=O)[O-])ccc(O)c1O 13730976 571991169 /nfs/dbraw/zinc/99/11/69/571991169.db2.gz NCTNMQLZSVOAKA-UHFFFAOYSA-N 0 2 183.119 0.819 10 10 ACCELN C[C@@H]([NH2+]c1ccc(O)c(O)c1)C(=O)[O-] 34402728 572076500 /nfs/dbraw/zinc/07/65/00/572076500.db2.gz MBMKGIRTTXAGCM-RXMQYKEDSA-N 0 2 197.190 0.983 10 10 ACCELN C[C@H]([NH2+]c1ccc(O)c(O)c1)C(=O)[O-] 34402727 572076866 /nfs/dbraw/zinc/07/68/66/572076866.db2.gz MBMKGIRTTXAGCM-YFKPBYRVSA-N 0 2 197.190 0.983 10 10 ACCELN O=[N+]([O-])c1cc(O)c(O)cc1O 21303639 572243850 /nfs/dbraw/zinc/24/38/50/572243850.db2.gz OXNDPOQEDXDTRR-UHFFFAOYSA-N 0 2 171.108 0.712 10 10 ACCELN [N-]=[N+]=N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] 238637542 572344920 /nfs/dbraw/zinc/34/49/20/572344920.db2.gz QIQATXVDZUEMNP-RXMQYKEDSA-N 0 2 181.155 0.716 10 10 ACCELN [N-]=[N+]=N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] 238637542 572344925 /nfs/dbraw/zinc/34/49/25/572344925.db2.gz QIQATXVDZUEMNP-RXMQYKEDSA-N 0 2 181.155 0.716 10 10 ACCELN [N-]=[N+]=N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] 238666726 572357431 /nfs/dbraw/zinc/35/74/31/572357431.db2.gz QIQATXVDZUEMNP-YFKPBYRVSA-N 0 2 181.155 0.716 10 10 ACCELN [N-]=[N+]=N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] 238666726 572357433 /nfs/dbraw/zinc/35/74/33/572357433.db2.gz QIQATXVDZUEMNP-YFKPBYRVSA-N 0 2 181.155 0.716 10 10 ACCELN [N-]=[N+]=N[C@H](C(=O)[O-])[C@H](O)c1c[nH+]c[nH]1 238701169 572389721 /nfs/dbraw/zinc/38/97/21/572389721.db2.gz LIAWCVZXVHNIMS-CRCLSJGQSA-N 0 2 197.154 0.207 10 10 ACCELN [N-]=[N+]=N[C@@H](C(=O)[O-])[C@@H](O)c1c[nH+]c[nH]1 238715179 572408693 /nfs/dbraw/zinc/40/86/93/572408693.db2.gz LIAWCVZXVHNIMS-UHNVWZDZSA-N 0 2 197.154 0.207 10 10 ACCELN [N-]=[N+]=N[C@H](C(=O)[O-])[C@@H](O)c1c[nH+]c[nH]1 238716809 572409911 /nfs/dbraw/zinc/40/99/11/572409911.db2.gz LIAWCVZXVHNIMS-WHFBIAKZSA-N 0 2 197.154 0.207 10 10 ACCELN COC(=O)C(Cl)=CO 140817561 572608734 /nfs/dbraw/zinc/60/87/34/572608734.db2.gz BHYLEVRLMDNRON-IHWYPQMZSA-N 0 2 136.534 0.798 10 10 ACCELN CCOC(=O)c1cc(O)[nH]c(=O)c1 82390095 573020069 /nfs/dbraw/zinc/02/00/69/573020069.db2.gz HJZKGSNCIHVALE-UHFFFAOYSA-N 0 2 183.163 0.670 10 10 ACCELN [NH3+]C[C@]1(c2ccccc2O)CCC[NH2+]1 258344400 573438267 /nfs/dbraw/zinc/43/82/67/573438267.db2.gz VOFVZLDLMZAMQF-NSHDSACASA-N 0 2 192.262 0.930 10 10 ACCELN COc1c(C=O)cc(C=O)c(O)c1O 238432487 573566139 /nfs/dbraw/zinc/56/61/39/573566139.db2.gz YICHIJNMCFQVOT-UHFFFAOYSA-N 0 2 196.158 0.731 10 10 ACCELN CC1=C([O-])C([NH3+])C(=O)NC1=O 238546446 573862890 /nfs/dbraw/zinc/86/28/90/573862890.db2.gz ZDYZMYAJDFWYGC-UHFFFAOYSA-N 0 2 156.141 0.089 10 10 ACCELN CC(=O)c1cc(O)[nH]c(=O)c1 95766552 166319485 /nfs/dbraw/zinc/31/94/85/166319485.db2.gz ZMPKOPUHPGRDLW-UHFFFAOYSA-N 0 2 153.137 0.695 10 10 ACCELN CCN1C(=O)C(N=O)SC1=S 4737183 167199677 /nfs/dbraw/zinc/19/96/77/167199677.db2.gz FEDKTCGNJJOPRO-GSVOUGTGSA-N 0 2 190.249 0.959 10 10 ACCELN CCN1C(=O)[C@H](N=O)SC1=S 4737183 167199678 /nfs/dbraw/zinc/19/96/78/167199678.db2.gz FEDKTCGNJJOPRO-GSVOUGTGSA-N 0 2 190.249 0.959 10 10 ACCELN CCN1C(=O)C(N=O)SC1=S 4737184 167199890 /nfs/dbraw/zinc/19/98/90/167199890.db2.gz FEDKTCGNJJOPRO-VKHMYHEASA-N 0 2 190.249 0.959 10 10 ACCELN CCN1C(=O)[C@@H](N=O)SC1=S 4737184 167199894 /nfs/dbraw/zinc/19/98/94/167199894.db2.gz FEDKTCGNJJOPRO-VKHMYHEASA-N 0 2 190.249 0.959 10 10 ACCELN [NH3+]Cc1c(O)ccc([N+](=O)[O-])c1[O-] 44236458 169218455 /nfs/dbraw/zinc/21/84/55/169218455.db2.gz UYPGUQWKOFZMCH-UHFFFAOYSA-N 0 2 184.151 0.465 10 10 ACCELN Nc1ccc(Cc2n[nH]c(=O)[nH]2)cc1 42040475 171084701 /nfs/dbraw/zinc/08/47/01/171084701.db2.gz ISQODPULXQUZBS-UHFFFAOYSA-N 0 2 190.206 0.271 10 10 ACCELN O=C([O-])C[NH2+]c1ccc(O)c(O)c1 90695078 171134501 /nfs/dbraw/zinc/13/45/01/171134501.db2.gz RXSPMCUQMQOINZ-UHFFFAOYSA-N 0 2 183.163 0.594 10 10 ACCELN CCOC(=O)C(F)=CO 116668151 343770048 /nfs/dbraw/zinc/77/00/48/343770048.db2.gz NZZWIGSWHCLEAO-ARJAWSKDSA-N 0 2 134.106 0.918 10 10 ACCELN CCNC(=O)c1cc(O)[nH]c(=O)c1 170223282 344353248 /nfs/dbraw/zinc/35/32/48/344353248.db2.gz KSYRWTGGOANYLS-UHFFFAOYSA-N 0 2 182.179 0.243 10 10 ACCELN O=Cc1ccc([N+](=O)[O-])c(O)c1O 13730968 351370890 /nfs/dbraw/zinc/37/08/90/351370890.db2.gz JDACVGMXKJWJKK-UHFFFAOYSA-N 0 2 183.119 0.819 10 10 ACCELN CONCc1cc([N+](=O)[O-])ccc1O 258059173 573532045 /nfs/dbraw/zinc/53/20/45/573532045.db2.gz LEOLQCCZZKBTLD-UHFFFAOYSA-N 0 2 198.178 0.951 10 10 ACCELN