smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSC(=O)[C@H](O)CO[P@](=O)([O-])O ZINC000001529942 560181152 /nfs/dbraw/zinc/18/11/52/560181152.db2.gz VSSDMJHMYISZJU-GSVOUGTGSA-N -1 2 216.151 -0.654 10 0 in-vitro,metabolite BBAELM CSC(=O)[C@H](O)CO[P@@](=O)([O-])O ZINC000001529942 560181151 /nfs/dbraw/zinc/18/11/51/560181151.db2.gz VSSDMJHMYISZJU-GSVOUGTGSA-N -1 2 216.151 -0.654 10 0 in-vitro,metabolite BBAELM CC(C)C[C@H](N[P@](=O)([O-])O)C(N)=O ZINC000002047260 188225995 /nfs/dbraw/zinc/22/59/95/188225995.db2.gz LHNDGZQCKJAVRF-YFKPBYRVSA-N -1 2 210.170 -0.431 10 0 in-vitro BBAELM CC(C)C[C@H](N[P@@](=O)([O-])O)C(N)=O ZINC000002047260 188225993 /nfs/dbraw/zinc/22/59/93/188225993.db2.gz LHNDGZQCKJAVRF-YFKPBYRVSA-N -1 2 210.170 -0.431 10 0 in-vitro BBAELM [NH3+][C@@H](CCCO[P@](=O)([O-])O)C(=O)[O-] ZINC000005113880 560200608 /nfs/dbraw/zinc/20/06/08/560200608.db2.gz ANNFZPDDNFUKRM-BYPYZUCNSA-N -1 2 213.126 -0.712 10 0 in-vitro BBAELM [NH3+][C@@H](CCCO[P@@](=O)([O-])O)C(=O)[O-] ZINC000005113880 560200607 /nfs/dbraw/zinc/20/06/07/560200607.db2.gz ANNFZPDDNFUKRM-BYPYZUCNSA-N -1 2 213.126 -0.712 10 0 in-vitro BBAELM Cc1[nH]cc(CO[P@](=O)([O-])O)c(=O)c1O ZINC000013903625 388004842 /nfs/dbraw/zinc/00/48/42/388004842.db2.gz HNKGLEWRFGKTOY-UHFFFAOYSA-N -1 2 235.132 -0.002 10 0 BBAELM Cc1[nH]cc(CO[P@@](=O)([O-])O)c(=O)c1O ZINC000013903625 388004838 /nfs/dbraw/zinc/00/48/38/388004838.db2.gz HNKGLEWRFGKTOY-UHFFFAOYSA-N -1 2 235.132 -0.002 10 0 BBAELM O=C([O-])Cc1nn2c(nc3c(c2=O)CCC3)[nH]1 ZINC000019735654 388746640 /nfs/dbraw/zinc/74/66/40/388746640.db2.gz KWAZOVMSFFWPPQ-UHFFFAOYSA-N -1 2 234.215 -0.054 10 0 BBAELM Cc1cc(NS(=O)(=O)CC(=O)[O-])no1 ZINC000020244860 188108681 /nfs/dbraw/zinc/10/86/81/188108681.db2.gz LYMVXYARWDXBPM-UHFFFAOYSA-N -1 2 220.206 -0.191 10 0 BBAELM CSc1nnc(CC(=O)[O-])c(=O)[nH]1 ZINC000026443370 357120546 /nfs/dbraw/zinc/12/05/46/357120546.db2.gz YDKJPSQIKVEXIL-UHFFFAOYSA-N -1 2 201.207 -0.074 10 0 BBAELM [NH3+]CCCC(P(=O)([O-])O)[P@](=O)([O-])O ZINC000026736445 181374054 /nfs/dbraw/zinc/37/40/54/181374054.db2.gz FABBYIJYNBEZOO-UHFFFAOYSA-N -1 2 233.097 -0.593 10 0 BBAELM [NH3+]CCCC(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000026736445 181374050 /nfs/dbraw/zinc/37/40/50/181374050.db2.gz FABBYIJYNBEZOO-UHFFFAOYSA-N -1 2 233.097 -0.593 10 0 BBAELM O=C([O-])c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC000032627363 343238746 /nfs/dbraw/zinc/23/87/46/343238746.db2.gz YQYOELVNRKANRX-UHFFFAOYSA-N -1 2 221.172 -0.448 10 0 BBAELM O=c1cccc(CC[P@](=O)([O-])O)n1O ZINC000034279077 183002689 /nfs/dbraw/zinc/00/26/89/183002689.db2.gz TYPROGFLNPACFA-UHFFFAOYSA-N -1 2 219.133 -0.194 10 0 BBAELM O=c1cccc(CC[P@@](=O)([O-])O)n1O ZINC000034279077 183002687 /nfs/dbraw/zinc/00/26/87/183002687.db2.gz TYPROGFLNPACFA-UHFFFAOYSA-N -1 2 219.133 -0.194 10 0 BBAELM O=C([O-])C1=C(O)c2ccccc2S(=O)(=O)N1 ZINC000034368586 346252617 /nfs/dbraw/zinc/25/26/17/346252617.db2.gz FXVZHDXESSYZIB-ZETCQYMHSA-N -1 2 241.224 -0.386 10 0 BBAELM O=C([O-])[C@H](CO)NC(=O)C(F)(F)F ZINC000034408639 355314990 /nfs/dbraw/zinc/31/49/90/355314990.db2.gz MNZSUGIBHJBDRX-REOHCLBHSA-N -1 2 201.100 -0.890 10 0 BBAELM O=C([O-])C1=C(O)c2ccccc2S(=O)(=O)N1 ZINC000036138872 360647669 /nfs/dbraw/zinc/64/76/69/360647669.db2.gz FXVZHDXESSYZIB-SSDOTTSWSA-N -1 2 241.224 -0.386 10 0 BBAELM O=C([O-])[C@@H](CO)NC(=O)C(F)(F)F ZINC000036977622 387558696 /nfs/dbraw/zinc/55/86/96/387558696.db2.gz MNZSUGIBHJBDRX-UWTATZPHSA-N -1 2 201.100 -0.890 10 0 BBAELM C[C@H](O)[C@H](NC(=O)C(F)(F)F)C(=O)[O-] ZINC000037432466 177014064 /nfs/dbraw/zinc/01/40/64/177014064.db2.gz JIQIETFBYDXHGW-HRFVKAFMSA-N -1 2 215.127 -0.501 10 0 BBAELM C[C@H](O)[C@@H](NC(=O)C(F)(F)F)C(=O)[O-] ZINC000037432468 177007722 /nfs/dbraw/zinc/00/77/22/177007722.db2.gz JIQIETFBYDXHGW-STHAYSLISA-N -1 2 215.127 -0.501 10 0 BBAELM O=C([O-])CCNS(=O)(=O)C(F)(F)F ZINC000037461856 383976952 /nfs/dbraw/zinc/97/69/52/383976952.db2.gz VVKOBHARLVYDML-UHFFFAOYSA-N -1 2 221.156 -0.100 10 0 BBAELM CS(=O)(=O)Nc1nc(C(=O)[O-])co1 ZINC000039086915 175433286 /nfs/dbraw/zinc/43/32/86/175433286.db2.gz OPCSHCMDIRKQFH-UHFFFAOYSA-N -1 2 206.179 -0.256 10 0 BBAELM O=C([O-])[C@H](CCO)NC(=O)C(F)(F)F ZINC000040699128 373615008 /nfs/dbraw/zinc/61/50/08/373615008.db2.gz CFHMRCVYVRHEIQ-VKHMYHEASA-N -1 2 215.127 -0.500 10 0 BBAELM C[C@@H](C(=O)[O-])S(=O)(=O)Nc1ncccn1 ZINC000042521769 362006061 /nfs/dbraw/zinc/00/60/61/362006061.db2.gz FKXHKAJEDHQHLC-YFKPBYRVSA-N -1 2 231.233 -0.309 10 0 BBAELM C[C@H](C(=O)[O-])S(=O)(=O)Nc1ncccn1 ZINC000042521771 362006645 /nfs/dbraw/zinc/00/66/45/362006645.db2.gz FKXHKAJEDHQHLC-RXMQYKEDSA-N -1 2 231.233 -0.309 10 0 BBAELM O=C([O-])C1=NN([C@H]2CCC[C@H]2O)C(=O)C1 ZINC000054599447 398281690 /nfs/dbraw/zinc/28/16/90/398281690.db2.gz DMDDTVVFLWMEPU-NKWVEPMBSA-N -1 2 212.205 -0.427 10 0 BBAELM O=C([O-])C1=NN([C@@H]2CCC[C@H]2O)C(=O)C1 ZINC000054599448 398281664 /nfs/dbraw/zinc/28/16/64/398281664.db2.gz DMDDTVVFLWMEPU-RNFRBKRXSA-N -1 2 212.205 -0.427 10 0 BBAELM O=C([O-])C1=NN([C@H]2CCC[C@@H]2O)C(=O)C1 ZINC000054599449 398281721 /nfs/dbraw/zinc/28/17/21/398281721.db2.gz DMDDTVVFLWMEPU-BQBZGAKWSA-N -1 2 212.205 -0.427 10 0 BBAELM O=C([O-])C1=NN([C@@H]2CCC[C@@H]2O)C(=O)C1 ZINC000054599450 398281623 /nfs/dbraw/zinc/28/16/23/398281623.db2.gz DMDDTVVFLWMEPU-RQJHMYQMSA-N -1 2 212.205 -0.427 10 0 BBAELM O=C([O-])CS(=O)(=O)Nc1ccon1 ZINC000061685328 384660846 /nfs/dbraw/zinc/66/08/46/384660846.db2.gz ANAALLXGHCBXDG-UHFFFAOYSA-N -1 2 206.179 -0.499 10 0 BBAELM O=C([O-])CS(=O)(=O)Nc1cnoc1 ZINC000061685373 384660285 /nfs/dbraw/zinc/66/02/85/384660285.db2.gz CREISESSGFHWEB-UHFFFAOYSA-N -1 2 206.179 -0.499 10 0 BBAELM C[C@@H](C(=O)[O-])S(=O)(=O)Nc1cnoc1 ZINC000061685408 384659779 /nfs/dbraw/zinc/65/97/79/384659779.db2.gz OCVGCPDVRAAXKI-BYPYZUCNSA-N -1 2 220.206 -0.111 10 0 BBAELM C[C@H](C(=O)[O-])S(=O)(=O)Nc1cnoc1 ZINC000061685409 384660669 /nfs/dbraw/zinc/66/06/69/384660669.db2.gz OCVGCPDVRAAXKI-SCSAIBSYSA-N -1 2 220.206 -0.111 10 0 BBAELM NS(=O)(=O)c1nc2c(cccc2C(=O)[O-])[nH]1 ZINC000082189593 384650723 /nfs/dbraw/zinc/65/07/23/384650723.db2.gz MQMJJHCUZGLFFP-UHFFFAOYSA-N -1 2 241.228 -0.092 10 0 BBAELM O=S(=O)([O-])c1nc2[nH]ncc2c(=S)[nH]1 ZINC000089222544 383949755 /nfs/dbraw/zinc/94/97/55/383949755.db2.gz MGDWHKQOEUGXLR-UHFFFAOYSA-N -1 2 232.246 -0.112 10 0 BBAELM O=S(=O)([O-])c1nc2n[nH]cc2c(=S)[nH]1 ZINC000089222544 383949754 /nfs/dbraw/zinc/94/97/54/383949754.db2.gz MGDWHKQOEUGXLR-UHFFFAOYSA-N -1 2 232.246 -0.112 10 0 BBAELM CC(=O)[C@@H]1C(=O)c2ccccc2N=C1[O-] ZINC000100043924 384613345 /nfs/dbraw/zinc/61/33/45/384613345.db2.gz NQIQQZPXKNLZBR-SECBINFHSA-N -1 2 203.197 -0.282 10 0 BBAELM CC(=O)[C@H]1C(=O)c2ccccc2N=C1[O-] ZINC000100043926 384613058 /nfs/dbraw/zinc/61/30/58/384613058.db2.gz NQIQQZPXKNLZBR-VIFPVBQESA-N -1 2 203.197 -0.282 10 0 BBAELM O=C([O-])c1cnc(-c2c[nH]nn2)[nH]c1=O ZINC000127415600 345179585 /nfs/dbraw/zinc/17/95/85/345179585.db2.gz POVGEWBDPSZRRX-UHFFFAOYSA-N -1 2 207.149 -0.747 10 0 BBAELM Cc1c[nH]nc1NS(=O)(=O)CC(=O)[O-] ZINC000129075920 350981471 /nfs/dbraw/zinc/98/14/71/350981471.db2.gz MMAPQPMXEQANQN-UHFFFAOYSA-N -1 2 219.222 -0.456 10 0 BBAELM O=C([O-])Cn1[nH]c2c(c1=O)CSC2 ZINC000134554262 342866417 /nfs/dbraw/zinc/86/64/17/342866417.db2.gz QGGXOYJTECSRJU-SCSAIBSYSA-N -1 2 200.219 -0.368 10 0 BBAELM O=C([O-])Cn1[nH]c2c(c1=O)CSC2 ZINC000134554284 342866532 /nfs/dbraw/zinc/86/65/32/342866532.db2.gz QGGXOYJTECSRJU-BYPYZUCNSA-N -1 2 200.219 -0.368 10 0 BBAELM Cc1cc(O)n(C)c(=O)c1S(=O)(=O)[O-] ZINC000141188132 178200569 /nfs/dbraw/zinc/20/05/69/178200569.db2.gz ZETDSOQUFSTLRH-UHFFFAOYSA-N -1 2 219.218 -0.354 10 0 BBAELM O=c1[n-]n(CCc2ccccc2)c(=O)[nH]c1=O ZINC000143850553 350052788 /nfs/dbraw/zinc/05/27/88/350052788.db2.gz IYFCASTUNCGVQJ-UHFFFAOYSA-N -1 2 233.227 -0.120 10 0 BBAELM Cc1cc(O)[nH]c(=O)c1S(=O)(=O)[O-] ZINC000149410185 178193851 /nfs/dbraw/zinc/19/38/51/178193851.db2.gz XWASWCWCBJRUMF-UHFFFAOYSA-N -1 2 205.191 -0.364 10 0 BBAELM C[C@@H](C(=O)[O-])S(=O)(=O)Nc1cnns1 ZINC000166264844 344834805 /nfs/dbraw/zinc/83/48/05/344834805.db2.gz JXLSOAFRBKVDBS-VKHMYHEASA-N -1 2 237.262 -0.247 10 0 BBAELM C[C@H](C(=O)[O-])S(=O)(=O)Nc1cnns1 ZINC000166264946 355348144 /nfs/dbraw/zinc/34/81/44/355348144.db2.gz JXLSOAFRBKVDBS-GSVOUGTGSA-N -1 2 237.262 -0.247 10 0 BBAELM O=C([O-])C1(NC(=O)C(F)(F)F)COC1 ZINC000219351970 345858728 /nfs/dbraw/zinc/85/87/28/345858728.db2.gz GMKYUILVAYHQEK-UHFFFAOYSA-N -1 2 213.111 -0.482 10 0 BBAELM O=C([O-])c1c[nH]n(-c2cccnn2)c1=O ZINC000236435322 346241305 /nfs/dbraw/zinc/24/13/05/346241305.db2.gz XVNGSTVMDMDWDY-RXMQYKEDSA-N -1 2 206.161 -0.490 10 0 BBAELM O=C([O-])c1c[nH]n(-c2cccnn2)c1=O ZINC000236448516 344388268 /nfs/dbraw/zinc/38/82/68/344388268.db2.gz XVNGSTVMDMDWDY-YFKPBYRVSA-N -1 2 206.161 -0.490 10 0 BBAELM O=C([O-])C(C(=O)O)[C@@H]1CCCC(=O)N1 ZINC000238854082 386537623 /nfs/dbraw/zinc/53/76/23/386537623.db2.gz MRCAQPFPFFSBTH-BYPYZUCNSA-N -1 2 201.178 -0.560 10 0 BBAELM O=C([O-])C(C(=O)O)[C@H]1CCCC(=O)N1 ZINC000238854083 386536917 /nfs/dbraw/zinc/53/69/17/386536917.db2.gz MRCAQPFPFFSBTH-SCSAIBSYSA-N -1 2 201.178 -0.560 10 0 BBAELM C[C@H](C(F)(F)F)S(=O)(=O)NCC(=O)[O-] ZINC000261527643 135152139 /nfs/dbraw/zinc/15/21/39/135152139.db2.gz DYTYKLJZFBPIQK-GSVOUGTGSA-N -1 2 235.183 -0.059 10 0 BBAELM C[C@@H](C(F)(F)F)S(=O)(=O)NCC(=O)[O-] ZINC000261527644 135151682 /nfs/dbraw/zinc/15/16/82/135151682.db2.gz DYTYKLJZFBPIQK-VKHMYHEASA-N -1 2 235.183 -0.059 10 0 BBAELM O=C([O-])CNS(=O)(=O)CC(F)(F)F ZINC000261530234 135157139 /nfs/dbraw/zinc/15/71/39/135157139.db2.gz YQEXQWLIPWQRFB-UHFFFAOYSA-N -1 2 221.156 -0.447 10 0 BBAELM O=C([O-])CNC(=O)C[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000262292198 135291596 /nfs/dbraw/zinc/29/15/96/135291596.db2.gz NZXPQPKBNMMRNI-SSDOTTSWSA-N -1 2 244.247 -0.874 10 0 BBAELM O=C([O-])CNC(=O)C[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000262292198 135291595 /nfs/dbraw/zinc/29/15/95/135291595.db2.gz NZXPQPKBNMMRNI-SSDOTTSWSA-N -1 2 244.247 -0.874 10 0 BBAELM O=C([O-])CNC(=O)C[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000262292199 135291342 /nfs/dbraw/zinc/29/13/42/135291342.db2.gz NZXPQPKBNMMRNI-ZETCQYMHSA-N -1 2 244.247 -0.874 10 0 BBAELM O=C([O-])CNC(=O)C[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000262292199 135291340 /nfs/dbraw/zinc/29/13/40/135291340.db2.gz NZXPQPKBNMMRNI-ZETCQYMHSA-N -1 2 244.247 -0.874 10 0 BBAELM Cc1cc(NC(C(=O)[O-])C(=O)[O-])nc[nH+]1 ZINC000306884355 351290208 /nfs/dbraw/zinc/29/02/08/351290208.db2.gz LXLQTRXYJDAGBX-UHFFFAOYSA-N -1 2 211.177 -0.265 10 0 BBAELM C[C@@H](C(=O)[O-])[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000307167181 351537165 /nfs/dbraw/zinc/53/71/65/351537165.db2.gz QWHCUEJHIWYDIT-NTSWFWBYSA-N -1 2 203.194 -0.755 10 0 BBAELM C[C@@H](C(=O)[O-])[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000307167181 351537164 /nfs/dbraw/zinc/53/71/64/351537164.db2.gz QWHCUEJHIWYDIT-NTSWFWBYSA-N -1 2 203.194 -0.755 10 0 BBAELM C[C@H](C(=O)[O-])[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000307167182 351537087 /nfs/dbraw/zinc/53/70/87/351537087.db2.gz QWHCUEJHIWYDIT-PHDIDXHHSA-N -1 2 203.194 -0.755 10 0 BBAELM C[C@H](C(=O)[O-])[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000307167182 351537081 /nfs/dbraw/zinc/53/70/81/351537081.db2.gz QWHCUEJHIWYDIT-PHDIDXHHSA-N -1 2 203.194 -0.755 10 0 BBAELM C[C@H](C(=O)[O-])[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000307167183 351536826 /nfs/dbraw/zinc/53/68/26/351536826.db2.gz QWHCUEJHIWYDIT-RITPCOANSA-N -1 2 203.194 -0.755 10 0 BBAELM C[C@H](C(=O)[O-])[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000307167183 351536823 /nfs/dbraw/zinc/53/68/23/351536823.db2.gz QWHCUEJHIWYDIT-RITPCOANSA-N -1 2 203.194 -0.755 10 0 BBAELM C[C@@H](C(=O)[O-])[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000307167184 351537168 /nfs/dbraw/zinc/53/71/68/351537168.db2.gz QWHCUEJHIWYDIT-WDSKDSINSA-N -1 2 203.194 -0.755 10 0 BBAELM C[C@@H](C(=O)[O-])[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000307167184 351537167 /nfs/dbraw/zinc/53/71/67/351537167.db2.gz QWHCUEJHIWYDIT-WDSKDSINSA-N -1 2 203.194 -0.755 10 0 BBAELM C[C@H]([N-]C(=O)C(F)(F)F)c1nc(=O)[nH][nH]1 ZINC000307472436 386676342 /nfs/dbraw/zinc/67/63/42/386676342.db2.gz ZGQJEOZOADXWST-REOHCLBHSA-N -1 2 224.142 -0.163 10 0 BBAELM C[C@@H]([N-]C(=O)C(F)(F)F)c1nc(=O)[nH][nH]1 ZINC000307472437 386677136 /nfs/dbraw/zinc/67/71/36/386677136.db2.gz ZGQJEOZOADXWST-UWTATZPHSA-N -1 2 224.142 -0.163 10 0 BBAELM NC(=O)NS(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000307487926 398171403 /nfs/dbraw/zinc/17/14/03/398171403.db2.gz DEJBHMXXHCMYJG-UHFFFAOYSA-N -1 2 233.205 -0.930 10 0 BBAELM O=C([O-])Cn1c(=O)oc2cc(O)ccc2c1=O ZINC000536952409 387164656 /nfs/dbraw/zinc/16/46/56/387164656.db2.gz BWTCLVUARTZNHX-UHFFFAOYSA-N -1 2 237.167 -0.255 10 0 BBAELM O=C([O-])CCCCCn1c(=O)[nH]c(=O)[nH]c1=O ZINC000584613624 358277979 /nfs/dbraw/zinc/27/79/79/358277979.db2.gz SWAGXUPVHOGQKF-UHFFFAOYSA-N -1 2 243.219 -0.306 10 0 BBAELM CCOC(=O)c1n[nH]nc1[C@H]([NH3+])COC ZINC000685953395 538898225 /nfs/dbraw/zinc/89/82/25/538898225.db2.gz JSIQZLDWPKBARU-RXMQYKEDSA-N -1 2 214.225 -0.372 10 0 BBAELM O=C([O-])c1cnn2c1[nH]c(=O)c(F)c2O ZINC000711973264 582458413 /nfs/dbraw/zinc/45/84/13/582458413.db2.gz FODABGPENDZMJT-UHFFFAOYSA-N -1 2 213.124 -0.022 10 0 BBAELM