smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=O)C(O)(C2(O)C(=O)[N-]C(=O)NC2=O)C(=O)N1 ZINC000001683673 372757411 /nfs/dbraw/zinc/75/74/11/372757411.db2.gz IWDDXZKCDHOOSF-UHFFFAOYSA-N -2 3 286.156 -4.819 50 0 CAAAHL N[C@H](CC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000004533739 372773289 /nfs/dbraw/zinc/77/32/89/372773289.db2.gz CKAJHWFHHFSCDT-RFZPGFLSSA-N -3 3 262.218 -1.777 50 0 endogenous,in-man CAAAHL O=C([O-])CN(CCO)CCN(CC(=O)[O-])CC(=O)[O-] ZINC000019366122 372798195 /nfs/dbraw/zinc/79/81/95/372798195.db2.gz URDCARMUOSMFFI-UHFFFAOYSA-N -3 3 278.261 -2.164 50 0 CAAAHL O=C([N-]CCO)C(F)(F)C(F)(F)C(=O)[N-]CCO ZINC000003159952 372905273 /nfs/dbraw/zinc/90/52/73/372905273.db2.gz UHTZTPCPGPYOAU-UHFFFAOYSA-N -2 3 276.186 -1.526 50 0 CAAAHL N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(=O)([O-])[O-] ZINC000256013684 373308352 /nfs/dbraw/zinc/30/83/52/373308352.db2.gz YMJBYRVFGYXULK-URLGYRAOSA-N -2 3 259.151 -3.138 50 0 CAAAHL O=c1[n-]c(=O)c(CSc2n[nH]c(=O)[n-]c2=O)c[nH]1 ZINC000001782246 373668302 /nfs/dbraw/zinc/66/83/02/373668302.db2.gz MIFWYOPTRUPKRR-UHFFFAOYSA-N -2 3 269.242 -1.873 50 0 CAAAHL O=C([O-])CC[NH2+]CC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000020157084 374103127 /nfs/dbraw/zinc/10/31/27/374103127.db2.gz AIBHIWZOZMLHAG-UHFFFAOYSA-N -4 3 277.106 -1.268 50 0 CAAAHL O=C([O-])c1ccccc1[N-]C1(O)C(=O)[N-]C(=O)NC1=O ZINC000004863232 170032004 /nfs/dbraw/zinc/03/20/04/170032004.db2.gz SVXDJYOKGUOPEY-UHFFFAOYSA-N -3 3 279.208 -1.149 50 0 CAAAHL O=P([O-])([O-])C(N1CCOCC1)P(=O)([O-])[O-] ZINC000005376295 170091018 /nfs/dbraw/zinc/09/10/18/170091018.db2.gz KVUUQMDVROTSNI-UHFFFAOYSA-N -4 3 261.107 -1.042 50 0 CAAAHL CC(=O)N1CCN(Cc2c(=O)[n-]c(=O)[nH]c2C(=O)[O-])CC1 ZINC000096838252 185116707 /nfs/dbraw/zinc/11/67/07/185116707.db2.gz CVHXCXQKGVNEQY-UHFFFAOYSA-N -2 3 296.283 -1.575 50 0 CAAAHL Cn1c(=O)c2c(C(=O)[O-])cc(=O)[n-]c2n(C)c1=O ZINC000000339611 372750999 /nfs/dbraw/zinc/75/09/99/372750999.db2.gz UNLMSHIEEXQSJT-UHFFFAOYSA-N -2 3 251.198 -1.376 50 0 CAAAHL O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] ZINC000003803652 372766400 /nfs/dbraw/zinc/76/64/00/372766400.db2.gz XRASPMIURGNCCH-UHFFFAOYSA-N -4 3 272.090 -1.115 50 0 fda CAAAHL N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(=O)([O-])[O-] ZINC000003869944 372768726 /nfs/dbraw/zinc/76/87/26/372768726.db2.gz YMJBYRVFGYXULK-PHYPRBDBSA-N -2 3 259.151 -3.138 50 0 in-vitro,metabolite CAAAHL O=P([O-])([O-])CN1CCN(CP(=O)([O-])[O-])CC1 ZINC000019907310 373039658 /nfs/dbraw/zinc/03/96/58/373039658.db2.gz FAXRDTPTCXSAGH-UHFFFAOYSA-N -4 3 274.150 -1.126 50 0 CAAAHL Nc1nccc[n+]1CC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000001893819 373674407 /nfs/dbraw/zinc/67/44/07/373674407.db2.gz AMZNJJFWEKASTC-UHFFFAOYSA-O -3 3 284.125 -1.367 50 0 CAAAHL O=P([O-])([O-])N(P(=O)([O-])[O-])[P@](=O)([O-])O ZINC000263621494 190070065 /nfs/dbraw/zinc/07/00/65/190070065.db2.gz GQLPWHMYJOSZCR-UHFFFAOYSA-N -5 3 256.968 -1.434 50 0 CAAAHL O=P([O-])([O-])N(P(=O)([O-])[O-])[P@@](=O)([O-])O ZINC000263621494 190070066 /nfs/dbraw/zinc/07/00/66/190070066.db2.gz GQLPWHMYJOSZCR-UHFFFAOYSA-N -5 3 256.968 -1.434 50 0 CAAAHL O=S(=O)([O-])[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O ZINC000005830072 170144795 /nfs/dbraw/zinc/14/47/95/170144795.db2.gz PRDZVHCOEWJPOB-UKFBFLRUSA-N -2 3 259.236 -3.821 50 0 in-man CAAAHL O=C(Cc1nnn[n-]1)NCCNC(=O)c1nnn[n-]1 ZINC000005908869 170153448 /nfs/dbraw/zinc/15/34/48/170153448.db2.gz PHYLIKXWOMJDAL-UHFFFAOYSA-N -2 3 266.225 -3.199 50 0 CAAAHL O=C(Cc1nnn[n-]1)NCCNC(=O)c1nn[n-]n1 ZINC000005908869 170153449 /nfs/dbraw/zinc/15/34/49/170153449.db2.gz PHYLIKXWOMJDAL-UHFFFAOYSA-N -2 3 266.225 -3.199 50 0 CAAAHL O=C(Cc1nn[n-]n1)NCCNC(=O)c1nnn[n-]1 ZINC000005908869 170153451 /nfs/dbraw/zinc/15/34/51/170153451.db2.gz PHYLIKXWOMJDAL-UHFFFAOYSA-N -2 3 266.225 -3.199 50 0 CAAAHL O=C(Cc1nn[n-]n1)NCCNC(=O)c1nn[n-]n1 ZINC000005908869 170153452 /nfs/dbraw/zinc/15/34/52/170153452.db2.gz PHYLIKXWOMJDAL-UHFFFAOYSA-N -2 3 266.225 -3.199 50 0 CAAAHL Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1nonc1N ZINC000008892435 170358233 /nfs/dbraw/zinc/35/82/33/170358233.db2.gz VSCLYEVLJJZSFS-UHFFFAOYSA-N -2 3 288.245 -1.862 50 0 CAAAHL O=S(=O)([O-])[N-][C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O ZINC000043763830 175105299 /nfs/dbraw/zinc/10/52/99/175105299.db2.gz PRDZVHCOEWJPOB-VFUOTHLCSA-N -2 3 259.236 -3.821 50 0 CAAAHL O=C([O-])[C@@H]1C[C@H](O)CN1Cc1oc(CO)cc(=O)c1[O-] ZINC000072324756 176369633 /nfs/dbraw/zinc/36/96/33/176369633.db2.gz COAUTESHCSVLLT-XPUUQOCRSA-N -2 3 285.252 -1.143 50 0 biogenic CAAAHL Cc1cc(NC(=O)c2c([O-])[nH]c(=O)[n-]c2=O)no1 ZINC000104095681 301346378 /nfs/dbraw/zinc/34/63/78/301346378.db2.gz BDUFAYILGUZYIY-UHFFFAOYSA-N -2 3 252.186 -1.096 50 0 CAAAHL O=S(=O)([O-])[N-][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O ZINC000043763831 304768212 /nfs/dbraw/zinc/76/82/12/304768212.db2.gz PRDZVHCOEWJPOB-DVKNGEFBSA-N -2 3 259.236 -3.821 50 0 CAAAHL Cn1c(=O)c2nc(C(=O)[O-])c(=O)[n-]c2n(C)c1=O ZINC000000339615 302892778 /nfs/dbraw/zinc/89/27/78/302892778.db2.gz HXXQJEUEICLLLJ-UHFFFAOYSA-N -2 3 252.186 -1.981 50 0 CAAAHL N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000001576486 303448351 /nfs/dbraw/zinc/44/83/51/303448351.db2.gz KOSRFJWDECSPRO-NTSWFWBYSA-N -3 3 276.245 -1.387 50 0 endogenous,in-man CAAAHL O=P([O-])([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-] ZINC000003861121 574412019 /nfs/dbraw/zinc/41/20/19/574412019.db2.gz YDONNITUKPKTIG-UHFFFAOYSA-N -6 3 299.049 -1.306 50 0 endogenous,in-man CAAAHL N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000001576485 303480087 /nfs/dbraw/zinc/48/00/87/303480087.db2.gz KOSRFJWDECSPRO-RITPCOANSA-N -3 3 276.245 -1.387 50 0 endogenous,in-man CAAAHL N[C@H](CCC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000001576487 372754830 /nfs/dbraw/zinc/75/48/30/372754830.db2.gz KOSRFJWDECSPRO-PHDIDXHHSA-N -3 3 276.245 -1.387 50 0 endogenous,in-man CAAAHL O=S(=O)([O-])[N-][C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000004095529 372767848 /nfs/dbraw/zinc/76/78/48/372767848.db2.gz PRDZVHCOEWJPOB-QZABAPFNSA-N -2 3 259.236 -3.821 50 0 endogenous,in-man CAAAHL N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(=O)([O-])[O-] ZINC000003869946 372767996 /nfs/dbraw/zinc/76/79/96/372767996.db2.gz YMJBYRVFGYXULK-RXRWUWDJSA-N -2 3 259.151 -3.138 50 0 in-vitro,metabolite CAAAHL O=C([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-] ZINC000004521256 372771105 /nfs/dbraw/zinc/77/11/05/372771105.db2.gz OXHDYFKENBXUEM-UHFFFAOYSA-N -5 3 263.079 -1.357 50 0 in-vitro CAAAHL N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000002522589 303447472 /nfs/dbraw/zinc/44/74/72/303447472.db2.gz CKAJHWFHHFSCDT-WHFBIAKZSA-N -3 3 262.218 -1.777 50 0 endogenous,in-man CAAAHL N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000001529201 372751976 /nfs/dbraw/zinc/75/19/76/372751976.db2.gz KOSRFJWDECSPRO-WDSKDSINSA-N -3 3 276.245 -1.387 50 0 endogenous,in-man CAAAHL N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000001731772 372756769 /nfs/dbraw/zinc/75/67/69/372756769.db2.gz FYYSIASRLDJUNP-WHFBIAKZSA-N -3 3 262.218 -1.777 50 0 endogenous,in-man CAAAHL N[C@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000004533738 372771928 /nfs/dbraw/zinc/77/19/28/372771928.db2.gz CKAJHWFHHFSCDT-UHNVWZDZSA-N -3 3 262.218 -1.777 50 0 endogenous,in-man CAAAHL N[C@@H](CC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000004533740 372772852 /nfs/dbraw/zinc/77/28/52/372772852.db2.gz CKAJHWFHHFSCDT-CRCLSJGQSA-N -3 3 262.218 -1.777 50 0 endogenous,in-man CAAAHL Cn1c(=O)[nH]c(=O)c2nc(CCC(=O)[O-])c(=O)[n-]c21 ZINC000585152467 372881352 /nfs/dbraw/zinc/88/13/52/372881352.db2.gz KZTPPLIPMCPSIU-UHFFFAOYSA-N -2 3 266.213 -1.260 50 0 CAAAHL N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(=O)([O-])[O-] ZINC000104897294 372903430 /nfs/dbraw/zinc/90/34/30/372903430.db2.gz YMJBYRVFGYXULK-RDQKPOQOSA-N -2 3 259.151 -3.138 50 0 CAAAHL Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)NCC(=O)[O-] ZINC000035085423 373561637 /nfs/dbraw/zinc/56/16/37/373561637.db2.gz MJFWPVAZFKQVAF-UHFFFAOYSA-N -2 3 291.285 -1.229 50 0 CAAAHL CN1CCN(Cc2c(=O)[n-]c(=O)[nH]c2C(=O)[O-])CC1 ZINC000044903981 175275014 /nfs/dbraw/zinc/27/50/14/175275014.db2.gz WSFYFWFKIDWILT-UHFFFAOYSA-N -2 3 268.273 -1.491 50 0 CAAAHL O=c1[n-]c(=S)[nH]c([O-])c1[C@@H]1CCS(=O)(=O)C1 ZINC000004218888 304658405 /nfs/dbraw/zinc/65/84/05/304658405.db2.gz ZZEKATLNQBNWOE-SCSAIBSYSA-N -2 3 262.312 -1.432 50 0 CAAAHL O=c1[n-]c(=S)[nH]c([O-])c1[C@H]1CCS(=O)(=O)C1 ZINC000004218889 304658482 /nfs/dbraw/zinc/65/84/82/304658482.db2.gz ZZEKATLNQBNWOE-BYPYZUCNSA-N -2 3 262.312 -1.432 50 0 CAAAHL Cn1c(=O)c2cc(C(=O)[O-])c(=O)[n-]c2n(C)c1=O ZINC000026423228 302892787 /nfs/dbraw/zinc/89/27/87/302892787.db2.gz BMBUFEAMGHKODN-UHFFFAOYSA-N -2 3 251.198 -1.376 50 0 CAAAHL