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)n(C[C@H](O)CO)cc1F ZINC000000033903 343962754 /nfs/dbraw/zinc/96/27/54/343962754.db2.gz FBNJHKVGAPQGSH-BYPYZUCNSA-N -1 3 204.157 -1.971 40 0 BAABHM O=c1[n-]c(=O)n(C[C@@H](O)CO)cc1F ZINC000000033904 343962859 /nfs/dbraw/zinc/96/28/59/343962859.db2.gz FBNJHKVGAPQGSH-SCSAIBSYSA-N -1 3 204.157 -1.971 40 0 BAABHM CN1CCN(c2c[nH]c(=O)[n-]c2=O)CC1 ZINC000000216970 536418308 /nfs/dbraw/zinc/41/83/08/536418308.db2.gz RMNDGXXTTCVLEK-UHFFFAOYSA-N -1 3 210.237 -1.185 40 0 BAABHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1F ZINC000000388678 342685825 /nfs/dbraw/zinc/68/58/25/342685825.db2.gz ODKNJVUHOIMIIZ-LYFYHCNISA-N -1 3 246.194 -1.684 40 0 BAABHM O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1[O-] ZINC000000405339 182970805 /nfs/dbraw/zinc/97/08/05/182970805.db2.gz UIJSURSVLVISBO-JSKYLQRQSA-N -1 3 244.203 -2.117 40 0 BAABHM O=c1[n-]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1F ZINC000000489135 342688951 /nfs/dbraw/zinc/68/89/51/342688951.db2.gz ODKNJVUHOIMIIZ-DSYKOEDSSA-N -1 3 246.194 -1.684 40 0 BAABHM C[C@@H](O)[C@H](O)[C@@H]1CNc2nc(N)[n-]c(=O)c2N1 ZINC000000895154 175997178 /nfs/dbraw/zinc/99/71/78/175997178.db2.gz FNKQXYHWGSIFBK-IWGUZYHVSA-N -1 3 241.251 -1.700 40 0 endogenous,fda BAABHM N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)[O-] ZINC000001490608 342701838 /nfs/dbraw/zinc/70/18/38/342701838.db2.gz VSGUEKZRMJVQOH-LURJTMIESA-N -1 3 239.231 -1.563 40 0 in-vivo BAABHM C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-] ZINC000001529866 383901442 /nfs/dbraw/zinc/90/14/42/383901442.db2.gz IMXSCCDUAFEIOE-WDSKDSINSA-N -1 3 246.267 -1.234 40 0 in-vitro BAABHM C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-] ZINC000001529867 358127229 /nfs/dbraw/zinc/12/72/29/358127229.db2.gz IMXSCCDUAFEIOE-RITPCOANSA-N -1 3 246.267 -1.234 40 0 in-vitro BAABHM NC(=O)CC[C@H](N)C(=O)NCC(=O)[O-] ZINC000001581634 181228107 /nfs/dbraw/zinc/22/81/07/181228107.db2.gz JEFZIKRIDLHOIF-BYPYZUCNSA-N -1 3 203.198 -2.220 40 0 endogenous,in-man BAABHM C[C@H](N[C@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-] ZINC000001586174 342704543 /nfs/dbraw/zinc/70/45/43/342704543.db2.gz IMXSCCDUAFEIOE-NTSWFWBYSA-N -1 3 246.267 -1.234 40 0 BAABHM C[C@@H](N[C@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-] ZINC000001586175 342704526 /nfs/dbraw/zinc/70/45/26/342704526.db2.gz IMXSCCDUAFEIOE-PHDIDXHHSA-N -1 3 246.267 -1.234 40 0 BAABHM [O-]N=c1nc[nH]c2c1ncn2C[C@@H](O)CO ZINC000001591018 383909102 /nfs/dbraw/zinc/90/91/02/383909102.db2.gz KARSMACFCDJWPO-RXMQYKEDSA-N -1 3 225.208 -1.019 40 0 BAABHM C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000001605278 383913473 /nfs/dbraw/zinc/91/34/73/383913473.db2.gz FRJIAZKQGSCKPQ-FSPLSTOPSA-N -1 3 226.236 -1.131 40 0 endogenous,in-man BAABHM C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000001605278 383913468 /nfs/dbraw/zinc/91/34/68/383913468.db2.gz FRJIAZKQGSCKPQ-FSPLSTOPSA-N -1 3 226.236 -1.131 40 0 endogenous,in-man BAABHM CC(=O)N(C(C)=O)c1c(N)n(C)c(=O)[n-]c1=O ZINC000001629756 342706598 /nfs/dbraw/zinc/70/65/98/342706598.db2.gz NWICHRKUDMJIDT-UHFFFAOYSA-N -1 3 240.219 -1.445 40 0 BAABHM O=c1[n-]c(=O)c(COCCCO)c[nH]1 ZINC000001631665 346460406 /nfs/dbraw/zinc/46/04/06/346460406.db2.gz UOPPOPPEDDACKV-UHFFFAOYSA-N -1 3 200.194 -1.038 40 0 BAABHM C[C@H](CS(=O)(=O)[O-])NC(CO)(CO)CO ZINC000001659812 342707223 /nfs/dbraw/zinc/70/72/23/342707223.db2.gz YUCCQRKUJRFUKN-ZCFIWIBFSA-N -1 3 243.281 -2.432 40 0 BAABHM CCS(=O)(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000001666763 170622936 /nfs/dbraw/zinc/62/29/36/170622936.db2.gz VCCOOWCPEJEMKQ-UHFFFAOYSA-N -1 3 204.207 -1.143 40 0 BAABHM O=C(c1cc(=O)[n-]c(=O)[nH]1)N(CCO)CCO ZINC000001681570 342708641 /nfs/dbraw/zinc/70/86/41/342708641.db2.gz RXHUOFJJWMSKKO-UHFFFAOYSA-N -1 3 243.219 -2.510 40 0 BAABHM O=c1[n-]c(=O)c(N(CCO)CCF)c[nH]1 ZINC000001701507 346470087 /nfs/dbraw/zinc/47/00/87/346470087.db2.gz ABBBRSCTWWQUEB-UHFFFAOYSA-N -1 3 217.200 -1.169 40 0 BAABHM Cn1c2[n-]c(C=O)nc2c(=O)n(C)c1=O ZINC000001713388 346470317 /nfs/dbraw/zinc/47/03/17/346470317.db2.gz QRJJUWRNDFXITA-UHFFFAOYSA-N -1 3 208.177 -1.227 40 0 BAABHM Cn1c2nc(C=O)nc-2c([O-])n(C)c1=O ZINC000001713388 346470315 /nfs/dbraw/zinc/47/03/15/346470315.db2.gz QRJJUWRNDFXITA-UHFFFAOYSA-N -1 3 208.177 -1.227 40 0 BAABHM Cn1c2nc(C=O)[n-]c2c(=O)n(C)c1=O ZINC000001713388 346470313 /nfs/dbraw/zinc/47/03/13/346470313.db2.gz QRJJUWRNDFXITA-UHFFFAOYSA-N -1 3 208.177 -1.227 40 0 BAABHM C[C@H](N)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000001888741 346084652 /nfs/dbraw/zinc/08/46/52/346084652.db2.gz MQIGTEQXYCRLGK-NKWVEPMBSA-N -1 3 243.263 -1.475 40 0 BAABHM CN1C(=O)N(C)C2=NNC=N[C@@]2([O-])C1=O ZINC000002140707 363383943 /nfs/dbraw/zinc/38/39/43/363383943.db2.gz PFKYMKKJQQXSGH-ZETCQYMHSA-N -1 3 211.181 -1.856 40 0 BAABHM CN1C(=O)N(C)C2=NNC=N[C@]2([O-])C1=O ZINC000002140710 363383897 /nfs/dbraw/zinc/38/38/97/363383897.db2.gz PFKYMKKJQQXSGH-SSDOTTSWSA-N -1 3 211.181 -1.856 40 0 BAABHM CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000002384813 342719634 /nfs/dbraw/zinc/71/96/34/342719634.db2.gz WEDDFMCSUNNZJR-WDSKDSINSA-N -1 3 236.293 -1.372 40 0 endogenous,in-man BAABHM C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)[O-] ZINC000002391100 342719791 /nfs/dbraw/zinc/71/97/91/342719791.db2.gz RLMISHABBKUNFO-WHFBIAKZSA-N -1 3 217.225 -1.961 40 0 in-vitro BAABHM C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)[O-] ZINC000002516119 487752805 /nfs/dbraw/zinc/75/28/05/487752805.db2.gz UGTHTQWIQKEDEH-NKWVEPMBSA-N -1 3 243.263 -1.475 40 0 BAABHM O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1[O-] ZINC000002522522 342722493 /nfs/dbraw/zinc/72/24/93/342722493.db2.gz UIJSURSVLVISBO-PIYBLCFFSA-N -1 3 244.203 -2.117 40 0 BAABHM CC(C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000002522563 188275002 /nfs/dbraw/zinc/27/50/02/188275002.db2.gz XXDVDTMEVBYRPK-XPUUQOCRSA-N -1 3 245.279 -1.195 40 0 endogenous,in-man BAABHM CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000002522617 383971503 /nfs/dbraw/zinc/97/15/03/383971503.db2.gz MLTRLIITQPXHBJ-BQBZGAKWSA-N -1 3 245.279 -1.195 40 0 endogenous,in-man BAABHM CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000002522618 171395499 /nfs/dbraw/zinc/39/54/99/171395499.db2.gz HZYHBDVRCBDJJV-HAFWLYHUSA-N -1 3 245.279 -1.195 40 0 endogenous,in-man BAABHM [NH3+][C@@H](Cn1cc(F)c(=O)[n-]c1=O)C(=O)[O-] ZINC000002530708 342722944 /nfs/dbraw/zinc/72/29/44/342722944.db2.gz DBWPFHJYSTVBCZ-BYPYZUCNSA-N -1 3 217.156 -1.912 40 0 in-vivo BAABHM C[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)[O-] ZINC000002556519 342723919 /nfs/dbraw/zinc/72/39/19/342723919.db2.gz ZVFVBBGVOILKPO-WHFBIAKZSA-N -1 3 217.225 -1.961 40 0 BAABHM C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-] ZINC000002556600 383973271 /nfs/dbraw/zinc/97/32/71/383973271.db2.gz FAQVCWVVIYYWRR-WHFBIAKZSA-N -1 3 217.225 -1.832 40 0 endogenous,in-man BAABHM C[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000002560934 342724263 /nfs/dbraw/zinc/72/42/63/342724263.db2.gz HJCMDXDYPOUFDY-CRCLSJGQSA-N -1 3 217.225 -1.832 40 0 endogenous,in-man BAABHM CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(N)=O ZINC000002560968 383976177 /nfs/dbraw/zinc/97/61/77/383976177.db2.gz ZEUUGTXTYVFFAY-BQBZGAKWSA-N -1 3 245.279 -1.195 40 0 BAABHM C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000002560982 342724253 /nfs/dbraw/zinc/72/42/53/342724253.db2.gz HJCMDXDYPOUFDY-UHNVWZDZSA-N -1 3 217.225 -1.832 40 0 endogenous,in-man BAABHM NCC(=O)NCCC(=O)NCC(=O)[O-] ZINC000002561009 181351490 /nfs/dbraw/zinc/35/14/90/181351490.db2.gz YYFOFHHIXIEANM-UHFFFAOYSA-N -1 3 203.198 -2.348 40 0 BAABHM NCC(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000002561012 181354102 /nfs/dbraw/zinc/35/41/02/181354102.db2.gz PNMUAGGSDZXTHX-SCSAIBSYSA-N -1 3 203.198 -2.220 40 0 endogenous,in-man BAABHM CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000002561137 342724205 /nfs/dbraw/zinc/72/42/05/342724205.db2.gz WITCOKQIPFWQQD-FSPLSTOPSA-N -1 3 231.252 -1.586 40 0 endogenous,in-man BAABHM C[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000002772215 347513304 /nfs/dbraw/zinc/51/33/04/347513304.db2.gz MQIGTEQXYCRLGK-BQBZGAKWSA-N -1 3 243.263 -1.475 40 0 in-vitro BAABHM C[C@@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000002772216 347513482 /nfs/dbraw/zinc/51/34/82/347513482.db2.gz MQIGTEQXYCRLGK-RQJHMYQMSA-N -1 3 243.263 -1.475 40 0 BAABHM C[C@@H](N)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000002772217 347513279 /nfs/dbraw/zinc/51/32/79/347513279.db2.gz MQIGTEQXYCRLGK-RNFRBKRXSA-N -1 3 243.263 -1.475 40 0 BAABHM Cc1cn(C[C@H](N)C(=O)[O-])c(=O)[nH]c1=O ZINC000003160501 344530964 /nfs/dbraw/zinc/53/09/64/344530964.db2.gz KTGLMWSHVYJUSQ-YFKPBYRVSA-N -1 3 213.193 -1.743 40 0 BAABHM Cc1cn(C[C@@H](N)C(=O)[O-])c(=O)[nH]c1=O ZINC000003160502 344531003 /nfs/dbraw/zinc/53/10/03/344531003.db2.gz KTGLMWSHVYJUSQ-RXMQYKEDSA-N -1 3 213.193 -1.743 40 0 BAABHM O=c1[n-]c(=O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c[nH]1 ZINC000004095788 342742292 /nfs/dbraw/zinc/74/22/92/342742292.db2.gz PTJWIQPHWPFNBW-GBNDHIKLSA-N -1 3 244.203 -2.783 40 0 endogenous,in-man BAABHM C[C@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O ZINC000004164431 386476359 /nfs/dbraw/zinc/47/63/59/386476359.db2.gz ZWAOHEXOSAUJHY-OVBCRYSKSA-N -1 3 246.194 -1.685 40 0 world BAABHM CO[C@@H]1CO[C@@H]2[C@@H]([N-]S(C)(=O)=O)CO[C@H]12 ZINC000004222787 372176507 /nfs/dbraw/zinc/17/65/07/372176507.db2.gz VLCMVJLNAZBSDD-LXGUWJNJSA-N -1 3 237.277 -1.283 40 0 biogenic,in-vitro BAABHM C[C@@H](O)[C@@H](O)[C@@H]1CNc2nc(N)[n-]c(=O)c2N1 ZINC000004228258 342744926 /nfs/dbraw/zinc/74/49/26/342744926.db2.gz FNKQXYHWGSIFBK-ALEPSDHESA-N -1 3 241.251 -1.700 40 0 endogenous,fda BAABHM COC(=O)[C@@]1([O-])OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000004429951 342748027 /nfs/dbraw/zinc/74/80/27/342748027.db2.gz HFOLHICPKDKWCZ-WYWMIBKRSA-N -1 3 208.166 -3.039 40 0 BAABHM COC(=O)[C@]1([O-])OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000004429952 384060749 /nfs/dbraw/zinc/06/07/49/384060749.db2.gz HFOLHICPKDKWCZ-FNKGTGPASA-N -1 3 208.166 -3.039 40 0 BAABHM COC(=O)[C@@]1([O-])OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000004429953 342747908 /nfs/dbraw/zinc/74/79/08/342747908.db2.gz HFOLHICPKDKWCZ-CXXDYQFHSA-N -1 3 208.166 -3.039 40 0 BAABHM COC(=O)[C@]1([O-])OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000004429954 384060284 /nfs/dbraw/zinc/06/02/84/384060284.db2.gz HFOLHICPKDKWCZ-YCHQMNKZSA-N -1 3 208.166 -3.039 40 0 BAABHM C[C@@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000004523272 175798881 /nfs/dbraw/zinc/79/88/81/175798881.db2.gz HJCMDXDYPOUFDY-RFZPGFLSSA-N -1 3 217.225 -1.832 40 0 endogenous,in-man BAABHM N[C@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-] ZINC000004533539 342748760 /nfs/dbraw/zinc/74/87/60/342748760.db2.gz LYCVKHSJGDMDLM-ZCFIWIBFSA-N -1 3 212.209 -1.520 40 0 endogenous,in-man BAABHM N[C@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000004533539 342748759 /nfs/dbraw/zinc/74/87/59/342748759.db2.gz LYCVKHSJGDMDLM-ZCFIWIBFSA-N -1 3 212.209 -1.520 40 0 endogenous,in-man BAABHM C[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000004533744 384988099 /nfs/dbraw/zinc/98/80/99/384988099.db2.gz BYXHQQCXAJARLQ-PBXRRBTRSA-N -1 3 231.252 -1.572 40 0 BAABHM O=C(Cn1cc(F)c(=O)[n-]c1=O)NCCO ZINC000004546072 182065454 /nfs/dbraw/zinc/06/54/54/182065454.db2.gz MKOQJGORIPDFNY-UHFFFAOYSA-N -1 3 231.183 -2.216 40 0 BAABHM CSCC[C@H](N)C(=O)N[C@H](CO)C(=O)[O-] ZINC000004557150 175506470 /nfs/dbraw/zinc/50/64/70/175506470.db2.gz WEDDFMCSUNNZJR-NTSWFWBYSA-N -1 3 236.293 -1.372 40 0 endogenous,in-man BAABHM CC[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000004761954 385002970 /nfs/dbraw/zinc/00/29/70/385002970.db2.gz NBEVEIBTTXZBJC-PBXRRBTRSA-N -1 3 204.226 -1.326 40 0 BAABHM CC[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000004761958 170862230 /nfs/dbraw/zinc/86/22/30/170862230.db2.gz NBEVEIBTTXZBJC-HSUXUTPPSA-N -1 3 204.226 -1.326 40 0 BAABHM O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1[O-] ZINC000004897037 342754204 /nfs/dbraw/zinc/75/42/04/342754204.db2.gz UIJSURSVLVISBO-QTSITTDLSA-N -1 3 244.203 -2.117 40 0 BAABHM O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1[O-] ZINC000004897038 342754194 /nfs/dbraw/zinc/75/41/94/342754194.db2.gz UIJSURSVLVISBO-PRMYIZFSSA-N -1 3 244.203 -2.117 40 0 BAABHM C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-] ZINC000004899494 353814038 /nfs/dbraw/zinc/81/40/38/353814038.db2.gz UGTHTQWIQKEDEH-BQBZGAKWSA-N -1 3 243.263 -1.475 40 0 BAABHM O=c1[n-]c(=O)c([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c[nH]1 ZINC000004934099 342754314 /nfs/dbraw/zinc/75/43/14/342754314.db2.gz ZXFPQLYUODNTFK-DBRKOABJSA-N -1 3 244.203 -2.783 40 0 BAABHM O=c1[n-]c(=O)c([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c[nH]1 ZINC000004934100 342754370 /nfs/dbraw/zinc/75/43/70/342754370.db2.gz ZXFPQLYUODNTFK-GBNDHIKLSA-N -1 3 244.203 -2.783 40 0 BAABHM O=c1[n-]c(=O)c([C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c[nH]1 ZINC000004934102 342754453 /nfs/dbraw/zinc/75/44/53/342754453.db2.gz ZXFPQLYUODNTFK-MVIOUDGNSA-N -1 3 244.203 -2.783 40 0 BAABHM O=c1[n-]c(=O)c([C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c[nH]1 ZINC000004934103 342754381 /nfs/dbraw/zinc/75/43/81/342754381.db2.gz ZXFPQLYUODNTFK-JWXFUTCRSA-N -1 3 244.203 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