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-])[C@@H]1CN(Cc2cccc([P@](=O)([O-])O)c2)CC[NH2+]1 ZINC000022934011 182341861 /nfs/dbraw/zinc/34/18/61/182341861.db2.gz BKKMWDAMZKKULH-NSHDSACASA-N -1 1 300.251 -0.652 1 0 DBAFMM O=C([O-])[C@@H]1CN(Cc2cccc([P@@](=O)([O-])O)c2)CC[NH2+]1 ZINC000022934011 182341863 /nfs/dbraw/zinc/34/18/63/182341863.db2.gz BKKMWDAMZKKULH-NSHDSACASA-N -1 1 300.251 -0.652 1 0 DBAFMM C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000040439744 571762164 /nfs/dbraw/zinc/76/21/64/571762164.db2.gz KAFKKRJQHOECGW-JCOFBHIZSA-N -1 1 305.334 -0.012 1 0 endogenous,in-man DBAFMM Nc1nc2c(nnn2COCCCC[P@](=O)([O-])O)c(=O)[nH]1 ZINC000013604186 581100434 /nfs/dbraw/zinc/10/04/34/581100434.db2.gz ORKGRMGLMOIQME-UHFFFAOYSA-N -1 1 318.230 -0.559 1 0 DBAFMM C[C@@H](OCCn1cnc2c1nc(N)[nH]c2=O)[P@](=O)([O-])O ZINC000003599970 181038863 /nfs/dbraw/zinc/03/88/63/181038863.db2.gz BDNRZICSUNENSI-YFKPBYRVSA-N -1 1 303.215 -0.758 1 0 DBAFMM Nc1nc2nc(SCC(=O)N3CCOCC3)[n-]c2c(=O)[nH]1 ZINC000004133982 181077384 /nfs/dbraw/zinc/07/73/84/181077384.db2.gz ZLHVMHXMVXGHNI-UHFFFAOYSA-N -1 1 310.339 -0.821 1 0 DBAFMM Nc1nc2[n-]c(SCC(=O)N3CCOCC3)nc2c(=O)[nH]1 ZINC000004133982 181077387 /nfs/dbraw/zinc/07/73/87/181077387.db2.gz ZLHVMHXMVXGHNI-UHFFFAOYSA-N -1 1 310.339 -0.821 1 0 DBAFMM C=C(NC(=O)[C@@H](CC(C)C)NC(=O)CN)[P@](=O)([O-])OC ZINC000013366781 560214972 /nfs/dbraw/zinc/21/49/72/560214972.db2.gz AEMANCFFPKYKRB-SECBINFHSA-N -1 1 307.287 -0.105 1 0 in-vitro DBAFMM C=C(NC(=O)[C@@H](CC(C)C)NC(=O)CN)[P@@](=O)([O-])OC ZINC000013366781 560214973 /nfs/dbraw/zinc/21/49/73/560214973.db2.gz AEMANCFFPKYKRB-SECBINFHSA-N -1 1 307.287 -0.105 1 0 in-vitro DBAFMM C[C@H](O)[C@@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027362 574414992 /nfs/dbraw/zinc/41/49/92/574414992.db2.gz YBRHKUNWEYBZGT-RLCGTCKNSA-N -1 1 305.334 -0.012 1 0 endogenous,in-man DBAFMM C[C@H](O)[C@@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027662 574415084 /nfs/dbraw/zinc/41/50/84/574415084.db2.gz KAFKKRJQHOECGW-ZEGGKSINSA-N -1 1 305.334 -0.012 1 0 endogenous,in-vitro DBAFMM C[C@@H](O)[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027166 574414913 /nfs/dbraw/zinc/41/49/13/574414913.db2.gz KAFKKRJQHOECGW-WQHBLYJGSA-N -1 1 305.334 -0.012 1 0 endogenous,in-vitro DBAFMM C[C@@H](C[P@](=O)([O-])O)OCCn1cnc2c1ncnc2N ZINC000072178512 191070602 /nfs/dbraw/zinc/07/06/02/191070602.db2.gz XHJZUTJRRJKOQX-ZETCQYMHSA-N -1 1 301.243 -0.009 1 0 DBAFMM Cc1cn([C@H]2C=C[C@@H](OC[P@](=O)([O-])O)C2)c(=O)[nH]c1=O ZINC000003776205 181045534 /nfs/dbraw/zinc/04/55/34/181045534.db2.gz FPPFSGUPHHAWNU-DTWKUNHWSA-N -1 1 302.223 -0.134 1 0 DBAFMM Nc1nccc2c1ncn2C[C@@H](CO)OC[P@](=O)([O-])O ZINC000006584875 181357556 /nfs/dbraw/zinc/35/75/56/181357556.db2.gz VMSMFSYUPGEFIX-ZETCQYMHSA-N -1 1 302.227 -0.474 1 0 DBAFMM N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCO)C(=O)[O-] ZINC000040379100 183057898 /nfs/dbraw/zinc/05/78/98/183057898.db2.gz IKZNYAJPDZHLDD-YPMHNXCESA-N -1 1 305.334 -0.011 1 0 DBAFMM Nc1nc2c(c(=O)[nH]1)NCN2C[C@H]1CO[P@@](=O)([O-])CO1 ZINC000042922922 183318923 /nfs/dbraw/zinc/31/89/23/183318923.db2.gz KKWHQBVJXYTUHZ-YFKPBYRVSA-N -1 1 303.215 -0.900 1 0 DBAFMM C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000040439754 571762005 /nfs/dbraw/zinc/76/20/05/571762005.db2.gz YBRHKUNWEYBZGT-WLTAIBSBSA-N -1 1 305.334 -0.012 1 0 endogenous,in-vitro DBAFMM Nc1ncnc2c1ncn2C[C@H](CF)OCC[P@](=O)([O-])O ZINC000096913314 185391311 /nfs/dbraw/zinc/39/13/11/185391311.db2.gz PUGCDFLMNODCLJ-ZETCQYMHSA-N -1 1 319.233 -0.059 1 0 DBAFMM CSCC[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000039818250 183022561 /nfs/dbraw/zinc/02/25/61/183022561.db2.gz YHYDTTUSJXGTQK-UWVGGRQHSA-N -1 1 319.427 -0.202 1 0 DBAFMM Nc1nc2c(ncn2C[C@@H]2CC[C@@H]([P@](=O)([O-])O)O2)c(=O)[nH]1 ZINC000003842542 181047997 /nfs/dbraw/zinc/04/79/97/181047997.db2.gz WMVVWDCCZZNNEX-NTSWFWBYSA-N -1 1 315.226 -0.615 1 0 DBAFMM N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCO)C(=O)[O-] ZINC000040835979 183140491 /nfs/dbraw/zinc/14/04/91/183140491.db2.gz IKZNYAJPDZHLDD-DGCLKSJQSA-N -1 1 305.334 -0.011 1 0 DBAFMM C[C@@H](O)[C@@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069486144 574415678 /nfs/dbraw/zinc/41/56/78/574415678.db2.gz YBRHKUNWEYBZGT-XTWCZFFVSA-N -1 1 305.334 -0.012 1 0 endogenous,in-man DBAFMM C[C@H](C[P@](=O)([O-])O)OCCn1cnc2c1nc(N)nc2N ZINC000072176734 191070387 /nfs/dbraw/zinc/07/03/87/191070387.db2.gz OABXHQHAUIACOJ-ZCFIWIBFSA-N -1 1 316.258 -0.427 1 0 DBAFMM Cc1nc2c(nc(N)[nH]c2=O)n1CCOC[P@](=O)([O-])O ZINC000003599968 181038993 /nfs/dbraw/zinc/03/89/93/181038993.db2.gz PYZHSUMOIMKOSJ-UHFFFAOYSA-N -1 1 303.215 -0.838 1 0 DBAFMM C[C@H](OCCn1cnc2c1nc(N)[nH]c2=O)[P@](=O)([O-])O ZINC000003599971 181039124 /nfs/dbraw/zinc/03/91/24/181039124.db2.gz BDNRZICSUNENSI-RXMQYKEDSA-N -1 1 303.215 -0.758 1 0 DBAFMM C[C@@H](O)[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069486111 571774116 /nfs/dbraw/zinc/77/41/16/571774116.db2.gz KAFKKRJQHOECGW-OXHMUOHRSA-N -1 1 305.334 -0.012 1 0 endogenous,in-man DBAFMM C[C@H](O)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069486147 574415692 /nfs/dbraw/zinc/41/56/92/574415692.db2.gz YBRHKUNWEYBZGT-KDDOJWQBSA-N -1 1 305.334 -0.012 1 0 endogenous,in-man DBAFMM Nc1ccn([C@H]2CC=C([P@@](=O)([O-])O)O[C@H]2CO)c(=O)n1 ZINC000003626374 181042000 /nfs/dbraw/zinc/04/20/00/181042000.db2.gz OWYZJZKANJSZJL-BQBZGAKWSA-N -1 1 303.211 -0.833 1 0 DBAFMM Nc1ccn([C@H]2CC=C([P@](=O)([O-])O)O[C@H]2CO)c(=O)n1 ZINC000003626374 181042002 /nfs/dbraw/zinc/04/20/02/181042002.db2.gz OWYZJZKANJSZJL-BQBZGAKWSA-N -1 1 303.211 -0.833 1 0 DBAFMM Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OC[P@](=O)([O-])O)O1 ZINC000003810242 181046504 /nfs/dbraw/zinc/04/65/04/181046504.db2.gz BCRLPQARMLGSRS-RQJHMYQMSA-N -1 1 313.210 -0.029 1 0 DBAFMM CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)[O-] ZINC000039818576 183022237 /nfs/dbraw/zinc/02/22/37/183022237.db2.gz YSDLIYZLOTZZNP-UWVGGRQHSA-N -1 1 319.427 -0.202 1 0 DBAFMM Cc1cn([C@@H]2C=C[C@@H]([P@](=O)([O-])O)O[C@@H]2C)c(=O)[nH]c1=O ZINC000040609197 183108926 /nfs/dbraw/zinc/10/89/26/183108926.db2.gz YLISBXJWNDYXFM-IWSPIJDZSA-N -1 1 302.223 -0.135 1 0 DBAFMM [NH3+][C@H](Cc1ccccc1)C(=O)NCC[C@@H](O)P(=O)([O-])[O-] ZINC000066073896 184387109 /nfs/dbraw/zinc/38/71/09/184387109.db2.gz QNGGSZDWQQDICZ-MNOVXSKESA-N -1 1 302.267 -0.441 1 0 DBAFMM [NH3+][C@@H](Cc1ccccc1)C(=O)NCC[C@@H](O)P(=O)([O-])[O-] ZINC000066073895 184387202 /nfs/dbraw/zinc/38/72/02/184387202.db2.gz QNGGSZDWQQDICZ-QWRGUYRKSA-N -1 1 302.267 -0.441 1 0 DBAFMM C[C@H](O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027009 571765585 /nfs/dbraw/zinc/76/55/85/571765585.db2.gz YBRHKUNWEYBZGT-LJUAHTATSA-N -1 1 305.334 -0.012 1 0 endogenous,in-vitro DBAFMM Nc1ccn([C@@H]2CC=C([P@@](=O)([O-])O)O[C@@H]2CO)c(=O)n1 ZINC000003626356 181042438 /nfs/dbraw/zinc/04/24/38/181042438.db2.gz OWYZJZKANJSZJL-RNFRBKRXSA-N -1 1 303.211 -0.833 1 0 DBAFMM Nc1ccn([C@@H]2CC=C([P@](=O)([O-])O)O[C@@H]2CO)c(=O)n1 ZINC000003626356 181042439 /nfs/dbraw/zinc/04/24/39/181042439.db2.gz OWYZJZKANJSZJL-RNFRBKRXSA-N -1 1 303.211 -0.833 1 0 DBAFMM Nc1nc2c(ncn2C[C@H]2CC[C@H]([P@](=O)([O-])O)O2)c(N)n1 ZINC000005975250 181302872 /nfs/dbraw/zinc/30/28/72/181302872.db2.gz GUODURSWQDQDCK-RITPCOANSA-N -1 1 314.242 -0.327 1 0 DBAFMM Nc1nc(=O)c2c([nH]1)N(C[C@H](CF)OC[P@](=O)([O-])O)CN2 ZINC000042967225 183324208 /nfs/dbraw/zinc/32/42/08/183324208.db2.gz AICLCLQIJAKRBW-YFKPBYRVSA-N -1 1 323.221 -0.969 1 0 DBAFMM Nc1ncnc2c1ncn2Cc1cn(CC[P@](=O)([O-])O)nn1 ZINC000064549808 184299420 /nfs/dbraw/zinc/29/94/20/184299420.db2.gz KJSKXCRHFCZBOJ-UHFFFAOYSA-N -1 1 324.241 -0.774 1 0 DBAFMM [NH3+][C@H](Cc1ccccc1)C(=O)NCC[C@H](O)P(=O)([O-])[O-] ZINC000066073898 184387023 /nfs/dbraw/zinc/38/70/23/184387023.db2.gz QNGGSZDWQQDICZ-GHMZBOCLSA-N -1 1 302.267 -0.441 1 0 DBAFMM Nc1ncnc2c1ncn2C[C@@H](CF)OCC[P@](=O)([O-])O ZINC000096913312 185391206 /nfs/dbraw/zinc/39/12/06/185391206.db2.gz PUGCDFLMNODCLJ-SSDOTTSWSA-N -1 1 319.233 -0.059 1 0 DBAFMM Nc1ncnc2nn(C[C@@H](CF)OC[P@](=O)([O-])O)nc21 ZINC000003636940 181042684 /nfs/dbraw/zinc/04/26/84/181042684.db2.gz QTKPVPKOYBUROP-RXMQYKEDSA-N -1 1 306.194 -0.707 1 0 DBAFMM Nc1nc2c(ncn2C[C@@H](CF)OC[P@](=O)([O-])O)c(N)n1 ZINC000005975243 181302862 /nfs/dbraw/zinc/30/28/62/181302862.db2.gz GFVHBMMZFJJYDN-RXMQYKEDSA-N -1 1 320.221 -0.519 1 0 DBAFMM C[C@H](O)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000040439742 571762078 /nfs/dbraw/zinc/76/20/78/571762078.db2.gz KAFKKRJQHOECGW-HJIKLVIJSA-N -1 1 305.334 -0.012 1 0 endogenous,in-man DBAFMM C[C@@H](O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069486149 571774253 /nfs/dbraw/zinc/77/42/53/571774253.db2.gz YBRHKUNWEYBZGT-YDEJPDAXSA-N -1 1 305.334 -0.012 1 0 endogenous,in-vitro DBAFMM C[C@@H](O)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027351 574414996 /nfs/dbraw/zinc/41/49/96/574414996.db2.gz YBRHKUNWEYBZGT-DYLAAIIWSA-N -1 1 305.334 -0.012 1 0 endogenous,in-man DBAFMM C[C@H](C[P@](=O)([O-])O)OCCn1cnc2c1ncnc2N ZINC000072178513 191070323 /nfs/dbraw/zinc/07/03/23/191070323.db2.gz XHJZUTJRRJKOQX-SSDOTTSWSA-N -1 1 301.243 -0.009 1 0 DBAFMM Nc1nc(=O)c2c([nH]1)N(C[C@@H](CF)OC[P@](=O)([O-])O)CN2 ZINC000042967223 183324585 /nfs/dbraw/zinc/32/45/85/183324585.db2.gz AICLCLQIJAKRBW-RXMQYKEDSA-N -1 1 323.221 -0.969 1 0 DBAFMM Cc1cn([C@H]2C=C[C@@H](OC[P@](=O)([O-])O)O2)c(=O)[nH]c1=O ZINC000003783979 181046040 /nfs/dbraw/zinc/04/60/40/181046040.db2.gz GFOIEUKLMHXAEP-SFYZADRCSA-N -1 1 304.195 -0.592 1 0 DBAFMM [NH3+][C@@H](Cc1ccccc1)C(=O)NCC[C@H](O)P(=O)([O-])[O-] ZINC000066073897 184387149 /nfs/dbraw/zinc/38/71/49/184387149.db2.gz QNGGSZDWQQDICZ-WDEREUQCSA-N -1 1 302.267 -0.441 1 0 DBAFMM C[C@H](O)[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069486114 574415618 /nfs/dbraw/zinc/41/56/18/574415618.db2.gz KAFKKRJQHOECGW-CKLFPEKLSA-N -1 1 305.334 -0.012 1 0 endogenous,in-vitro DBAFMM Nc1ccn([C@@H]2O[C@H](/C=C/[P@](=O)([O-])O)[C@@H](O)[C@H]2F)c(=O)n1 ZINC000096927009 185392137 /nfs/dbraw/zinc/39/21/37/185392137.db2.gz HLBCEPQXFNDWDW-LNFZUNPYSA-N -1 1 321.201 -0.887 1 0 DBAFMM C[C@@H](C[P@](=O)([O-])O)OCCn1cnc2c1nc(N)nc2N ZINC000072176733 191070795 /nfs/dbraw/zinc/07/07/95/191070795.db2.gz OABXHQHAUIACOJ-LURJTMIESA-N -1 1 316.258 -0.427 1 0 DBAFMM Nc1nc2c(ncn2C[C@@H]2CC[C@H]([P@](=O)([O-])O)O2)c(=O)[nH]1 ZINC000003842541 181047734 /nfs/dbraw/zinc/04/77/34/181047734.db2.gz WMVVWDCCZZNNEX-WDSKDSINSA-N -1 1 315.226 -0.615 1 0 DBAFMM O=C([O-])[C@H]1CN(Cc2cccc([P@](=O)([O-])O)c2)CC[NH2+]1 ZINC000022934014 182342262 /nfs/dbraw/zinc/34/22/62/182342262.db2.gz BKKMWDAMZKKULH-LLVKDONJSA-N -1 1 300.251 -0.652 1 0 DBAFMM O=C([O-])[C@H]1CN(Cc2cccc([P@@](=O)([O-])O)c2)CC[NH2+]1 ZINC000022934014 182342263 /nfs/dbraw/zinc/34/22/63/182342263.db2.gz BKKMWDAMZKKULH-LLVKDONJSA-N -1 1 300.251 -0.652 1 0 DBAFMM CC(=O)c1c(O)cc([O-])cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000040405148 183062191 /nfs/dbraw/zinc/06/21/91/183062191.db2.gz LEVCABHQHGLXKW-OJAKKHQRSA-N -1 1 300.263 -0.882 1 0 DBAFMM Nc1nc2c(c(=O)[nH]1)NCN2C[C@@H]1CO[P@@](=O)([O-])CO1 ZINC000042922926 183319325 /nfs/dbraw/zinc/31/93/25/183319325.db2.gz KKWHQBVJXYTUHZ-RXMQYKEDSA-N -1 1 303.215 -0.900 1 0 DBAFMM Nc1ncnc2c1ncn2Cc1cn(C[P@](=O)([O-])O)nn1 ZINC000064548549 184299236 /nfs/dbraw/zinc/29/92/36/184299236.db2.gz AASVMBOCFRLNAM-UHFFFAOYSA-N -1 1 310.214 -0.817 1 0 DBAFMM C=C(NC(=O)[C@H](CC(C)C)NC(=O)CN)[P@](=O)([O-])OC ZINC000013366778 560214978 /nfs/dbraw/zinc/21/49/78/560214978.db2.gz AEMANCFFPKYKRB-VIFPVBQESA-N -1 1 307.287 -0.105 1 0 in-vitro DBAFMM C=C(NC(=O)[C@H](CC(C)C)NC(=O)CN)[P@@](=O)([O-])OC ZINC000013366778 560214979 /nfs/dbraw/zinc/21/49/79/560214979.db2.gz AEMANCFFPKYKRB-VIFPVBQESA-N -1 1 307.287 -0.105 1 0 in-vitro DBAFMM C[C@H](O)[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027637 571768373 /nfs/dbraw/zinc/76/83/73/571768373.db2.gz KAFKKRJQHOECGW-AQUOVQTQSA-N -1 1 305.334 -0.012 1 0 endogenous,in-man DBAFMM Cc1cn([C@@H]2C=C[C@H]([P@](=O)([O-])O)O[C@@H]2C)c(=O)[nH]c1=O ZINC000040609194 183108844 /nfs/dbraw/zinc/10/88/44/183108844.db2.gz YLISBXJWNDYXFM-HLTSFMKQSA-N -1 1 302.223 -0.135 1 0 DBAFMM O=c1[nH]c(=O)n(CC=C[P@@](=O)([O-])O)cc1Br ZINC000066101331 184388903 /nfs/dbraw/zinc/38/89/03/184388903.db2.gz FIUKGWJIFZPZDA-HNQUOIGGSA-N -1 1 311.028 -0.010 1 0 DBAFMM C[C@H](O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000040439752 571761849 /nfs/dbraw/zinc/76/18/49/571761849.db2.gz YBRHKUNWEYBZGT-QWRKXWFKSA-N -1 1 305.334 -0.012 1 0 endogenous,in-vitro DBAFMM C[C@@H](O)[C@@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069486109 574415646 /nfs/dbraw/zinc/41/56/46/574415646.db2.gz KAFKKRJQHOECGW-BZHVJNSISA-N -1 1 305.334 -0.012 1 0 endogenous,in-vitro DBAFMM Nc1nc2c(nnn2CCCCC[P@](=O)([O-])O)c(=O)[nH]1 ZINC000013604182 581100398 /nfs/dbraw/zinc/10/03/98/581100398.db2.gz BLMANVQMJUPUCT-UHFFFAOYSA-N -1 1 302.231 -0.143 1 0 DBAFMM