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([O-])c1nnc2ccc([O-])cn12 257910125 573951227 /nfs/dbraw/zinc/95/12/27/573951227.db2.gz QEISQNKJIQSYKH-UHFFFAOYSA-N -2 3 179.135 0.133 40 0 ACABHL CC(C)(C)C(=O)CP(=O)([O-])[O-] 1572445 560182325 /nfs/dbraw/zinc/18/23/25/560182325.db2.gz DGPQZGOPASHPGB-UHFFFAOYSA-N -2 3 180.140 0.779 40 0 in-vitro ACABHL CC(C)C(=O)CP(=O)([O-])[O-] 1572444 560182397 /nfs/dbraw/zinc/18/23/97/560182397.db2.gz UJBOAPQQVIKFHR-UHFFFAOYSA-N -2 3 166.113 0.389 40 0 in-vitro ACABHL O=C([O-])c1ncc([O-])cc1F 95628550 1169130261 /nfs/dbraw/zinc/13/02/61/1169130261.db2.gz ZIUMHELXLSUNJQ-UHFFFAOYSA-N -2 3 157.100 0.625 40 0 ACABHL Cc1cc(C(=O)[O-])c(C(=O)[O-])c(N)n1 39084287 571967844 /nfs/dbraw/zinc/96/78/44/571967844.db2.gz WXPJNLPARRDKIN-UHFFFAOYSA-N -2 3 196.162 0.369 40 0 ACABHL Cc1nc2c(C(=O)[O-])nnc-2c(C)[n-]1 75397365 572839096 /nfs/dbraw/zinc/83/90/96/572839096.db2.gz HAUYCCDGOASUIJ-UHFFFAOYSA-N -2 3 192.178 0.668 40 0 ACABHL Cc1nc(C)c2nnc(C(=O)[O-])c-2[n-]1 75397365 572839099 /nfs/dbraw/zinc/83/90/99/572839099.db2.gz HAUYCCDGOASUIJ-UHFFFAOYSA-N -2 3 192.178 0.668 40 0 ACABHL Cc1nc[n-]c2c(C(=O)[O-])nnc1-2 75397364 572839398 /nfs/dbraw/zinc/83/93/98/572839398.db2.gz OXVYPOQRJVZBBC-UHFFFAOYSA-N -2 3 178.151 0.360 40 0 ACABHL COc1cc([O-])c2c([O-])coc2c1 238371663 573376198 /nfs/dbraw/zinc/37/61/98/573376198.db2.gz GJWUTAJGAYLDEA-UHFFFAOYSA-N -2 3 180.159 0.976 40 0 ACABHL N[C@@H](C(=O)[O-])c1ccc(C(=O)[O-])cc1 1629225 574411336 /nfs/dbraw/zinc/41/13/36/574411336.db2.gz VTMJKPGFERYGJF-SSDOTTSWSA-N -2 3 195.174 0.469 40 0 endogenous,in-man ACABHL Cc1nc(C(=O)[O-])c(C)c(=O)[n-]1 1757724 342963800 /nfs/dbraw/zinc/96/38/00/342963800.db2.gz GZBCMTZHTVTOCF-UHFFFAOYSA-N -2 3 168.152 0.085 40 0 ACABHL Cc1c(C(=O)[O-])[nH]c(=S)[n-]c1=O 8619330 343018999 /nfs/dbraw/zinc/01/89/99/343018999.db2.gz RNDWFLIKTUJLCH-UHFFFAOYSA-N -2 3 186.192 0.478 40 0 ACABHL CC(C)Cc1nc([O-])cc(=O)[n-]1 39206884 343206145 /nfs/dbraw/zinc/20/61/45/343206145.db2.gz KBKLCXNDZBKDDW-UHFFFAOYSA-N -2 3 168.196 0.674 40 0 ACABHL CCc1nc(C(=O)[O-])cc(=O)[n-]1 49469947 343275735 /nfs/dbraw/zinc/27/57/35/343275735.db2.gz BXQWLKTVPZPPAX-UHFFFAOYSA-N -2 3 168.152 0.031 40 0 ACABHL CC(C)c1nc(C(=O)[O-])cc(=O)[n-]1 49469956 343275754 /nfs/dbraw/zinc/27/57/54/343275754.db2.gz YOOAASFJFVYFMH-UHFFFAOYSA-N -2 3 182.179 0.592 40 0 ACABHL CCCCc1ncc(C(=O)[O-])c(=O)[n-]1 86323416 343651037 /nfs/dbraw/zinc/65/10/37/343651037.db2.gz FZWRSUFGMCYDJV-UHFFFAOYSA-N -2 3 196.206 0.811 40 0 ACABHL C/C=C/P(=O)([O-])[O-] 38611895 166065621 /nfs/dbraw/zinc/06/56/21/166065621.db2.gz XWCIXXXLOAAWPU-NSCUHMNNSA-N -2 3 122.060 0.698 40 0 ACABHL CC(=O)[C@@H](C)P(=O)([O-])[O-] 31768832 166298873 /nfs/dbraw/zinc/29/88/73/166298873.db2.gz YIJMFMMPOQNGSW-SCSAIBSYSA-N -2 3 152.086 0.142 40 0 ACABHL CC(=O)[C@H](C)P(=O)([O-])[O-] 1572443 166305501 /nfs/dbraw/zinc/30/55/01/166305501.db2.gz YIJMFMMPOQNGSW-BYPYZUCNSA-N -2 3 152.086 0.142 40 0 ACABHL CC(C)(C)c1ncc(C(=O)[O-])c(=O)[n-]1 50102988 166389068 /nfs/dbraw/zinc/38/90/68/166389068.db2.gz RDDHKQOBGMNPLD-UHFFFAOYSA-N -2 3 196.206 0.766 40 0 ACABHL CCCNc1ncc(C(=O)[O-])c(=O)[n-]1 5105591 167008507 /nfs/dbraw/zinc/00/85/07/167008507.db2.gz IJHIKENYQMFPDP-UHFFFAOYSA-N -2 3 197.194 0.290 40 0 ACABHL CCCc1nc(C(=O)[O-])cc(=O)[n-]1 58035950 167108817 /nfs/dbraw/zinc/10/88/17/167108817.db2.gz BBKUGLPJXXZEAD-UHFFFAOYSA-N -2 3 182.179 0.421 40 0 ACABHL CSc1[n-]c(=O)nc2[n-]ncc12 89222310 168314839 /nfs/dbraw/zinc/31/48/39/168314839.db2.gz KCPACWMYSQDQHA-UHFFFAOYSA-N -2 3 182.208 0.368 40 0 ACABHL CSc1nc2nc(=O)[n-]c([O-])c2[n-]1 4552279 168315307 /nfs/dbraw/zinc/31/53/07/168315307.db2.gz WETVWMKDZJREAU-UHFFFAOYSA-N -3 3 198.207 0.025 40 0 ACABHL Cn1[n-]c(=O)c2ccc(C(=O)[O-])cc21 225771955 169063748 /nfs/dbraw/zinc/06/37/48/169063748.db2.gz CSXKIWWHHZSFHK-UHFFFAOYSA-N -2 3 192.174 0.977 40 0 ACABHL N[C@@H](C(=O)[O-])c1ccccc1C(=O)[O-] 1605239 169242280 /nfs/dbraw/zinc/24/22/80/169242280.db2.gz CDCVEEXKOMDRGS-SSDOTTSWSA-N -2 3 195.174 0.469 40 0 ACABHL N[C@H](C(=O)[O-])c1ccccc1C(=O)[O-] 2508029 169264378 /nfs/dbraw/zinc/26/43/78/169264378.db2.gz CDCVEEXKOMDRGS-ZETCQYMHSA-N -2 3 195.174 0.469 40 0 ACABHL Nc1c[n-]nc([S-])c1=S 8616365 169303735 /nfs/dbraw/zinc/30/37/35/169303735.db2.gz FUPZEXIPARLOFH-UHFFFAOYSA-N -2 3 159.239 0.636 40 0 ACABHL O=C(N[O-])Nc1ccccc1C(=O)[O-] 4775686 169329890 /nfs/dbraw/zinc/32/98/90/169329890.db2.gz OBUKRQGNODQAQP-UHFFFAOYSA-N -2 3 196.162 0.896 40 0 ACABHL O=C([O-])CCCCP(=O)([O-])[O-] 2569175 169337339 /nfs/dbraw/zinc/33/73/39/169337339.db2.gz XWCXIPMQBWAVJA-UHFFFAOYSA-N -3 3 182.112 0.419 40 0 in-vitro ACABHL O=C([O-])CCc1cnc[n-]c1=O 82402267 169339094 /nfs/dbraw/zinc/33/90/94/169339094.db2.gz NEKHFRFWZICUDD-YFKPBYRVSA-N -2 3 168.152 0.107 40 0 ACABHL O=C([O-])CCc1cnc[n-]c1=O 82402266 169339621 /nfs/dbraw/zinc/33/96/21/169339621.db2.gz NEKHFRFWZICUDD-RXMQYKEDSA-N -2 3 168.152 0.107 40 0 ACABHL O=C([O-])c1nnc2[n-]cncc1-2 76594648 169355366 /nfs/dbraw/zinc/35/53/66/169355366.db2.gz AORPWJKIKLMVJE-UHFFFAOYSA-N -2 3 164.124 0.051 40 0 ACABHL O=C([O-])c1nnc2nc[n-]cc1-2 76594648 169355367 /nfs/dbraw/zinc/35/53/67/169355367.db2.gz AORPWJKIKLMVJE-UHFFFAOYSA-N -2 3 164.124 0.051 40 0 ACABHL O=C([O-])c1n[nH]c2cccc([O-])c12 14984570 169355989 /nfs/dbraw/zinc/35/59/89/169355989.db2.gz XWSXOIGNPIXBHE-UHFFFAOYSA-N -2 3 178.147 0.967 40 0 ACABHL O=C([O-])c1cc([O-])c(F)c(O)c1 13542617 169356391 /nfs/dbraw/zinc/35/63/91/169356391.db2.gz IQKUTUDIIBDICB-UHFFFAOYSA-N -2 3 172.111 0.935 40 0 ACABHL O=C([O-])c1cc2[n-]ccnc-2n1 82404722 169357690 /nfs/dbraw/zinc/35/76/90/169357690.db2.gz SEMBRUAJJVJCEB-UHFFFAOYSA-N -2 3 163.136 0.656 40 0 ACABHL O=C([O-])c1cc2ncc[n-]c-2n1 82404722 169357691 /nfs/dbraw/zinc/35/76/91/169357691.db2.gz SEMBRUAJJVJCEB-UHFFFAOYSA-N -2 3 163.136 0.656 40 0 ACABHL O=C([O-])c1cc2n[n-]nc2s1 34129943 169357974 /nfs/dbraw/zinc/35/79/74/169357974.db2.gz SFLIZGMYHSNKFL-UHFFFAOYSA-N -2 3 169.165 0.718 40 0 ACABHL O=C([O-])c1cnc2c([O-])cccn12 257821389 169359404 /nfs/dbraw/zinc/35/94/04/169359404.db2.gz FYPNSURMXPUKKJ-UHFFFAOYSA-N -2 3 178.147 0.738 40 0 ACABHL O=C([O-])c1n[n-]c(=O)c2ncccc12 95635481 169361215 /nfs/dbraw/zinc/36/12/15/169361215.db2.gz LCJNBIUQZLEFRU-UHFFFAOYSA-N -2 3 191.146 0.016 40 0 ACABHL O=c1cc([O-])nc(-c2ccccc2)[n-]1 16477992 169368176 /nfs/dbraw/zinc/36/81/76/169368176.db2.gz BXXMMIMXZYATIO-UHFFFAOYSA-N -2 3 188.186 0.480 40 0 ACABHL O=c1[n-]c(=S)[nH]c(=S)[n-]1 8616986 171022318 /nfs/dbraw/zinc/02/23/18/171022318.db2.gz IDYUFXLSXUPQOY-UHFFFAOYSA-N -2 3 161.211 0.155 40 0 ACABHL O=C([O-])c1[n-]c(=O)ncc1Cl 11804013 171023648 /nfs/dbraw/zinc/02/36/48/171023648.db2.gz GSUZVEXKOHWUPO-UHFFFAOYSA-N -2 3 174.543 0.534 40 0 ACABHL CCCCc1c([O-])nc[n-]c1=O 12654397 171026219 /nfs/dbraw/zinc/02/62/19/171026219.db2.gz HRZKELYGCGVSLJ-UHFFFAOYSA-N -2 3 168.196 0.818 40 0 ACABHL C/C=C\P(=O)([O-])[O-] 33953321 171052451 /nfs/dbraw/zinc/05/24/51/171052451.db2.gz XWCIXXXLOAAWPU-IHWYPQMZSA-N -2 3 122.060 0.698 40 0 ACABHL O=C([O-])c1n[n-]c(-c2ccccn2)n1 37407994 171064403 /nfs/dbraw/zinc/06/44/03/171064403.db2.gz KBNYLDUVTQSDNS-UHFFFAOYSA-N -2 3 190.162 0.565 40 0 ACABHL CCCc1ncc(CC(=O)[O-])c(=O)[n-]1 39121064 171075991 /nfs/dbraw/zinc/07/59/91/171075991.db2.gz GPFUVKUQBYLEJD-UHFFFAOYSA-N -2 3 196.206 0.350 40 0 ACABHL CCCc1ncc(C(=O)[O-])c(=O)[n-]1 50103001 171096186 /nfs/dbraw/zinc/09/61/86/171096186.db2.gz RWFMZFJJTWSBOZ-UHFFFAOYSA-N -2 3 182.179 0.421 40 0 ACABHL O=c1cc(-c2ccccc2)[n-]nc1[O-] 3138535 204019911 /nfs/dbraw/zinc/01/99/11/204019911.db2.gz IUAFFDZGUPECCF-UHFFFAOYSA-N -2 3 188.186 0.730 40 0 ACABHL O=C([O-])C(=O)c1ccc([O-])cc1[O-] 1587808 229142588 /nfs/dbraw/zinc/14/25/88/229142588.db2.gz OENIGRGCZNNZQB-UHFFFAOYSA-N -3 3 182.131 0.365 40 0 ACABHL CC(C)P(=O)([O-])[O-] 2565968 342977385 /nfs/dbraw/zinc/97/73/85/342977385.db2.gz ATLPLEZDTSBZQG-UHFFFAOYSA-N -2 3 124.076 0.573 40 0 ACABHL CN1[C@H](C(=O)[O-])CCC[C@H]1C(=O)[O-] 14657971 343039766 /nfs/dbraw/zinc/03/97/66/343039766.db2.gz RNUBJWUYDSOLNB-WDSKDSINSA-N -2 3 187.195 0.009 40 0 ACABHL CC[C@H](C)c1c([O-])nc(N)[n-]c1=O 17111584 343046051 /nfs/dbraw/zinc/04/60/51/343046051.db2.gz OIOCSEBEOUVFGB-BYPYZUCNSA-N -2 3 183.211 0.571 40 0 ACABHL CN1[C@H](C(=O)[O-])CCC[C@@H]1C(=O)[O-] 17778226 343047154 /nfs/dbraw/zinc/04/71/54/343047154.db2.gz RNUBJWUYDSOLNB-OLQVQODUSA-N -2 3 187.195 0.009 40 0 ACABHL Cc1cc(=O)[n-]c(CCCC(=O)[O-])n1 20417487 343072756 /nfs/dbraw/zinc/07/27/56/343072756.db2.gz GVHCGFCAQKGFIZ-UHFFFAOYSA-N -2 3 196.206 0.486 40 0 ACABHL Cc1ccc2nc(C(=O)[O-])nc-2[n-]1 26461354 343088502 /nfs/dbraw/zinc/08/85/02/343088502.db2.gz BQOAFXFDGSTMQK-UHFFFAOYSA-N -2 3 177.163 0.965 40 0 ACABHL Cc1cc(=O)[n-]c(CCC(=O)[O-])n1 39318141 343210416 /nfs/dbraw/zinc/21/04/16/343210416.db2.gz IZVFUBYMNATRBE-UHFFFAOYSA-N -2 3 182.179 0.096 40 0 ACABHL CCc1ncc2nnc(C(=O)[O-])c-2[n-]1 75397357 343576643 /nfs/dbraw/zinc/57/66/43/343576643.db2.gz SWNUIMLZHMIVAU-UHFFFAOYSA-N -2 3 192.178 0.614 40 0 ACABHL Cc1cc(=O)[n-]c(C(C)(C)C(=O)[O-])n1 78404159 343582718 /nfs/dbraw/zinc/58/27/18/343582718.db2.gz YJSXHPUGXKKFBS-UHFFFAOYSA-N -2 3 196.206 0.441 40 0 ACABHL Cc1ncc2nnc(C(=O)[O-])c-2[n-]1 82320476 343598913 /nfs/dbraw/zinc/59/89/13/343598913.db2.gz RGSDAWXGQMOPFG-UHFFFAOYSA-N -2 3 178.151 0.360 40 0 ACABHL CCc1ncc(CCC(=O)[O-])c(=O)[n-]1 83281047 343618085 /nfs/dbraw/zinc/61/80/85/343618085.db2.gz MDNUOSAHFAYCLI-UHFFFAOYSA-N -2 3 196.206 0.350 40 0 ACABHL C[P@]1(=O)CC[C@H](P(=O)([O-])[O-])C1 104508212 343731816 /nfs/dbraw/zinc/73/18/16/343731816.db2.gz LKUQCDZDIFQNHR-RRAGMBSWSA-N -2 3 198.095 0.929 40 0 ACABHL C[P@]1(=O)CC[C@@H](P(=O)([O-])[O-])C1 104508222 343731891 /nfs/dbraw/zinc/73/18/91/343731891.db2.gz LKUQCDZDIFQNHR-FWOIEVBISA-N -2 3 198.095 0.929 40 0 ACABHL C[P@@]1(=O)CC[C@@H](P(=O)([O-])[O-])C1 104508217 343731921 /nfs/dbraw/zinc/73/19/21/343731921.db2.gz LKUQCDZDIFQNHR-GPXNAGAYSA-N -2 3 198.095 0.929 40 0 ACABHL C[P@@]1(=O)CC[C@H](P(=O)([O-])[O-])C1 104508206 343732054 /nfs/dbraw/zinc/73/20/54/343732054.db2.gz LKUQCDZDIFQNHR-XUOSJQGZSA-N -2 3 198.095 0.929 40 0 ACABHL Cc1nc([O-])c(CC(=O)[O-])s1 106775219 343738632 /nfs/dbraw/zinc/73/86/32/343738632.db2.gz PTEMUIIFSJGBFP-UHFFFAOYSA-N -2 3 173.193 0.784 40 0 ACABHL O=c1cc([O-])c2cc(O)cc([O-])c2[nH]1 155737187 344080064 /nfs/dbraw/zinc/08/00/64/344080064.db2.gz OHPSBTKGTILZMB-UHFFFAOYSA-N -2 3 193.158 0.645 40 0 ACABHL [O-]c1cccc(-n2nn[n-]c2=S)c1 402533 351279198 /nfs/dbraw/zinc/27/91/98/351279198.db2.gz MBTOSMSBNFLZQJ-UHFFFAOYSA-N -2 3 194.219 0.657 40 0 ACABHL O=S(=O)([O-])c1ccc([O-])cn1 6088380 351348958 /nfs/dbraw/zinc/34/89/58/351348958.db2.gz SYFBIBPUIWDDJU-UHFFFAOYSA-N -2 3 175.165 0.034 40 0 ACABHL CN1[C@@H](C(=O)[O-])CCC[C@@H]1C(=O)[O-] 14657962 351375481 /nfs/dbraw/zinc/37/54/81/351375481.db2.gz RNUBJWUYDSOLNB-PHDIDXHHSA-N -2 3 187.195 0.009 40 0 ACABHL O=c1cc([O-])c2cccc([O-])c2[nH]1 14684910 351376136 /nfs/dbraw/zinc/37/61/36/351376136.db2.gz LXBDEBBMABEMNY-UHFFFAOYSA-N -2 3 177.159 0.939 40 0 ACABHL CC[C@@H](C)c1c([O-])nc(N)[n-]c1=O 17111582 351382172 /nfs/dbraw/zinc/38/21/72/351382172.db2.gz OIOCSEBEOUVFGB-SCSAIBSYSA-N -2 3 183.211 0.571 40 0 ACABHL O=c1cc([O-])nc(-c2ccccn2)[n-]1 21303839 351408010 /nfs/dbraw/zinc/40/80/10/351408010.db2.gz KYJMYKDNPYLJLR-UHFFFAOYSA-N -2 3 189.174 0.538 40 0 ACABHL O=Cc1ccc([O-])c(C=O)c1[O-] 21996255 351409757 /nfs/dbraw/zinc/40/97/57/351409757.db2.gz AYZFTYFURGCPEJ-UHFFFAOYSA-N -2 3 166.132 0.723 40 0 ACABHL O=P([O-])([O-])CN1CCSCC1 40175473 351505435 /nfs/dbraw/zinc/50/54/35/351505435.db2.gz DKWYDVSKHNNTKP-UHFFFAOYSA-N -2 3 197.196 0.170 40 0 ACABHL O=Cc1c([O-])cc([O-])c(C=O)c1[O-] 95830575 351674809 /nfs/dbraw/zinc/67/48/09/351674809.db2.gz XMOLQZRXGOOMRJ-UHFFFAOYSA-N -3 3 182.131 0.428 40 0 in-vitro ACABHL Cc1cc(=O)n(-c2nc([O-])cs2)[n-]1 59596870 528145752 /nfs/dbraw/zinc/14/57/52/528145752.db2.gz YKPWRAAMDHJYNS-UHFFFAOYSA-N -2 3 197.219 0.224 40 0 ACABHL