smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c2c([nH]c1=NN)n(C)c(=O)[nH]c2=O ZINC000000369435 172146304 /nfs/dbraw/zinc/14/63/04/172146304.db2.gz NQZYOAXESXKSJK-UHFFFAOYSA-N 0 1 224.224 -1.271 40 0 BAABMN C[C@@H](O)[C@H](O)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 ZINC000000895154 175997177 /nfs/dbraw/zinc/99/71/77/175997177.db2.gz FNKQXYHWGSIFBK-IWGUZYHVSA-N 0 1 241.251 -1.700 40 0 endogenous,fda BAABMN OCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO ZINC000000897171 349838126 /nfs/dbraw/zinc/83/81/26/349838126.db2.gz IBAQFPQHRJAVAV-YWIQKCBGSA-N 0 1 207.226 -3.262 40 0 BAABMN CN1CCN(c2cc(=O)n(C)c(=O)[nH]2)CC1 ZINC000001497589 343769728 /nfs/dbraw/zinc/76/97/28/343769728.db2.gz LAFWJKOCXGHWLJ-UHFFFAOYSA-N 0 1 224.264 -1.175 40 0 BAABMN NCC(=O)N1CCC[C@@H]1C(=O)NCC(N)=O ZINC000001549582 487634819 /nfs/dbraw/zinc/63/48/19/487634819.db2.gz JWWLMJFURJYNEX-ZCFIWIBFSA-N 0 1 228.252 -2.462 40 0 BAABMN NNc1ccc(-n2ncc(C(N)=O)c2N)nn1 ZINC000001580560 342704027 /nfs/dbraw/zinc/70/40/27/342704027.db2.gz KZUYOYNZAPIJHA-UHFFFAOYSA-N 0 1 234.223 -1.371 40 0 BAABMN CCOC(=O)C1NC(=O)[C@H](C)NC1=O ZINC000001590251 188273980 /nfs/dbraw/zinc/27/39/80/188273980.db2.gz XBGRHEOUJFLHJT-CRCLSJGQSA-N 0 1 200.194 -1.447 40 0 BAABMN CCOC(=O)C1NC(=O)[C@H](C)NC1=O ZINC000001590252 170283192 /nfs/dbraw/zinc/28/31/92/170283192.db2.gz XBGRHEOUJFLHJT-WHFBIAKZSA-N 0 1 200.194 -1.447 40 0 BAABMN CCOC(=O)C1NC(=O)[C@@H](C)NC1=O ZINC000001590253 259301235 /nfs/dbraw/zinc/30/12/35/259301235.db2.gz XBGRHEOUJFLHJT-RFZPGFLSSA-N 0 1 200.194 -1.447 40 0 BAABMN CCOC(=O)C1NC(=O)[C@@H](C)NC1=O ZINC000001590254 170282554 /nfs/dbraw/zinc/28/25/54/170282554.db2.gz XBGRHEOUJFLHJT-UHNVWZDZSA-N 0 1 200.194 -1.447 40 0 BAABMN [O-]N=c1nc[nH]c2c1[nH+]cn2C[C@@H](O)CO ZINC000001591018 383909098 /nfs/dbraw/zinc/90/90/98/383909098.db2.gz KARSMACFCDJWPO-RXMQYKEDSA-N 0 1 225.208 -1.019 40 0 BAABMN OC[C@H](O)Cn1cnc2c1[nH]cnc2=NO ZINC000001591018 383909089 /nfs/dbraw/zinc/90/90/89/383909089.db2.gz KARSMACFCDJWPO-RXMQYKEDSA-N 0 1 225.208 -1.019 40 0 BAABMN Cn1c2[nH]c(CN)nc2c(=O)n(C)c1=O ZINC000001596849 363321024 /nfs/dbraw/zinc/32/10/24/363321024.db2.gz XMLYQLPLUFLBEC-UHFFFAOYSA-N 0 1 209.209 -1.581 40 0 BAABMN C[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000001605278 383913462 /nfs/dbraw/zinc/91/34/62/383913462.db2.gz FRJIAZKQGSCKPQ-FSPLSTOPSA-N 0 1 226.236 -1.131 40 0 endogenous,in-man BAABMN Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)n(C)c21 ZINC000001631157 342706606 /nfs/dbraw/zinc/70/66/06/342706606.db2.gz JULUETWJCBTRCX-UHFFFAOYSA-N 0 1 224.176 -2.386 40 0 BAABMN Cn1c2[nH]c(=O)n(C)c(=O)c2[nH]c(=O)c1=O ZINC000001736143 180609372 /nfs/dbraw/zinc/60/93/72/180609372.db2.gz FYLPUDJJGGLHDL-UHFFFAOYSA-N 0 1 224.176 -2.386 40 0 BAABMN CC1(C)N=C(C(N)=O)c2ncn(CCO)c2N1 ZINC000001855290 383939568 /nfs/dbraw/zinc/93/95/68/383939568.db2.gz FHADFWBVXDOTQW-UHFFFAOYSA-N 0 1 237.263 -2.572 40 0 BAABMN CC1(C)N=C(C(N)=O)c2ncn(N)c2N1 ZINC000001855302 187301985 /nfs/dbraw/zinc/30/19/85/187301985.db2.gz RLXTUWDMRBXRNK-UHFFFAOYSA-N 0 1 208.225 -2.851 40 0 BAABMN O=C([O-])CC(=O)N1CC[NH+](CCO)CC1 ZINC000002457180 383967067 /nfs/dbraw/zinc/96/70/67/383967067.db2.gz XLHYKWPNPDXNFG-UHFFFAOYSA-N 0 1 216.237 -1.402 40 0 BAABMN CC(C)[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000002560966 342724358 /nfs/dbraw/zinc/72/43/58/342724358.db2.gz KWBQPGIYEZKDEG-FSPLSTOPSA-N 0 1 231.252 -1.586 40 0 endogenous,in-man BAABMN NC(=O)NC(=O)c1nc2no[nH]c-2nc1=O ZINC000003014560 181255536 /nfs/dbraw/zinc/25/55/36/181255536.db2.gz FNVVQBMNPYTLFH-UHFFFAOYSA-N 0 1 224.136 -1.885 40 0 BAABMN OCCN1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO ZINC000003831132 183077161 /nfs/dbraw/zinc/07/71/61/183077161.db2.gz IBAQFPQHRJAVAV-OSMVPFSASA-N 0 1 207.226 -3.262 40 0 BAABMN OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000003831133 183076936 /nfs/dbraw/zinc/07/69/36/183076936.db2.gz IBAQFPQHRJAVAV-RULNZFCNSA-N 0 1 207.226 -3.262 40 0 in-vitro BAABMN OCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000003831134 183076216 /nfs/dbraw/zinc/07/62/16/183076216.db2.gz IBAQFPQHRJAVAV-LXGUWJNJSA-N 0 1 207.226 -3.262 40 0 in-man BAABMN OCCN1C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000004165550 183076757 /nfs/dbraw/zinc/07/67/57/183076757.db2.gz IBAQFPQHRJAVAV-FKSUSPILSA-N 0 1 207.226 -3.262 40 0 in-man BAABMN C[C@@H](O)[C@@H](O)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 ZINC000004228258 342744925 /nfs/dbraw/zinc/74/49/25/342744925.db2.gz FNKQXYHWGSIFBK-ALEPSDHESA-N 0 1 241.251 -1.700 40 0 endogenous,fda BAABMN [NH3+][C@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000004533539 342748757 /nfs/dbraw/zinc/74/87/57/342748757.db2.gz LYCVKHSJGDMDLM-ZCFIWIBFSA-N 0 1 212.209 -1.520 40 0 endogenous,in-man BAABMN Nc1nc(S(N)(=O)=O)nc2nc[nH]c21 ZINC000004707332 342750990 /nfs/dbraw/zinc/75/09/90/342750990.db2.gz BCVILSNVWGSYFL-UHFFFAOYSA-N 0 1 214.210 -1.418 40 0 BAABMN C[C@@H](NC(=O)CNC(=O)CN)C(N)=O ZINC000004760502 385001673 /nfs/dbraw/zinc/00/16/73/385001673.db2.gz GQJZMLRJKRLGLM-SCSAIBSYSA-N 0 1 202.214 -2.949 40 0 BAABMN C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC1=O ZINC000004899707 384088490 /nfs/dbraw/zinc/08/84/90/384088490.db2.gz KWWFDFUTSPWSFY-FSPLSTOPSA-N 0 1 208.221 -1.045 40 0 BAABMN Nc1cc(=O)[nH]c(NCCC[C@@H]([NH3+])C(=O)[O-])n1 ZINC000004963836 342755334 /nfs/dbraw/zinc/75/53/34/342755334.db2.gz YMJJDLGWAUEELP-RXMQYKEDSA-N 0 1 241.251 -1.044 40 0 BAABMN C[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000005115824 342758348 /nfs/dbraw/zinc/75/83/48/342758348.db2.gz XZWXFWBHYRFLEF-FSPLSTOPSA-N 0 1 226.236 -1.131 40 0 endogenous,in-man BAABMN CC(=O)NC(=S)NC(=O)c1nc[nH]n1 ZINC000005378187 188278104 /nfs/dbraw/zinc/27/81/04/188278104.db2.gz UPZNYQKSALPDCY-UHFFFAOYSA-N 0 1 213.222 -1.045 40 0 BAABMN CC(=O)NC(=S)NC(=O)c1ncn[nH]1 ZINC000005378187 188278103 /nfs/dbraw/zinc/27/81/03/188278103.db2.gz UPZNYQKSALPDCY-UHFFFAOYSA-N 0 1 213.222 -1.045 40 0 BAABMN Cc1nc(N)c(CN(CCO)CCO)c(=O)[nH]1 ZINC000005530332 342765499 /nfs/dbraw/zinc/76/54/99/342765499.db2.gz KEVQQCDXTGYSPU-UHFFFAOYSA-N 0 1 242.279 -1.141 40 0 BAABMN O=C(NC(CO)(CO)CO)c1nc[nH]n1 ZINC000005605236 182087906 /nfs/dbraw/zinc/08/79/06/182087906.db2.gz UZOCXGYONINMJI-UHFFFAOYSA-N 0 1 216.197 -2.750 40 0 BAABMN O=C(NC(CO)(CO)CO)c1ncn[nH]1 ZINC000005605236 182087905 /nfs/dbraw/zinc/08/79/05/182087905.db2.gz UZOCXGYONINMJI-UHFFFAOYSA-N 0 1 216.197 -2.750 40 0 BAABMN Cn1c(CN)nc2c1c(=O)n(C)c(=O)n2C ZINC000006083389 346635600 /nfs/dbraw/zinc/63/56/00/346635600.db2.gz UOFVAHNRXGNWKA-UHFFFAOYSA-N 0 1 223.236 -1.571 40 0 BAABMN Nc1ncnc2c1ncn2[C@H]([NH3+])C(=O)[O-] ZINC000006277172 385096951 /nfs/dbraw/zinc/09/69/51/385096951.db2.gz DDYHJWQIVFWXCX-YFKPBYRVSA-N 0 1 208.181 -1.050 40 0 BAABMN Nc1ncnc2c1ncn2[C@@H]([NH3+])C(=O)[O-] ZINC000006277173 385096901 /nfs/dbraw/zinc/09/69/01/385096901.db2.gz DDYHJWQIVFWXCX-RXMQYKEDSA-N 0 1 208.181 -1.050 40 0 BAABMN O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1nc[nH]n1 ZINC000006452786 182346821 /nfs/dbraw/zinc/34/68/21/182346821.db2.gz GFUORIIMFKWXFU-UHFFFAOYSA-N 0 1 222.164 -1.566 40 0 BAABMN O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1ncn[nH]1 ZINC000006452786 182346818 /nfs/dbraw/zinc/34/68/18/182346818.db2.gz GFUORIIMFKWXFU-UHFFFAOYSA-N 0 1 222.164 -1.566 40 0 BAABMN [O-]N=c1nc[nH]c2c1[nH+]cn2C[C@H](O)CO ZINC000006599469 183112323 /nfs/dbraw/zinc/11/23/23/183112323.db2.gz KARSMACFCDJWPO-YFKPBYRVSA-N 0 1 225.208 -1.019 40 0 BAABMN OC[C@@H](O)Cn1cnc2c1[nH]cnc2=NO ZINC000006599469 183112320 /nfs/dbraw/zinc/11/23/20/183112320.db2.gz KARSMACFCDJWPO-YFKPBYRVSA-N 0 1 225.208 -1.019 40 0 BAABMN O=C(Nc1c[nH]c(=O)[nH]c1=O)c1nc[nH]n1 ZINC000006861655 182346570 /nfs/dbraw/zinc/34/65/70/182346570.db2.gz XYYNFQYJXHBQFI-UHFFFAOYSA-N 0 1 222.164 -1.566 40 0 BAABMN O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ncn[nH]1 ZINC000006861655 182346569 /nfs/dbraw/zinc/34/65/69/182346569.db2.gz XYYNFQYJXHBQFI-UHFFFAOYSA-N 0 1 222.164 -1.566 40 0 BAABMN Nc1nc(NCCO)c(NC=O)c(=O)[nH]1 ZINC000008615468 346679106 /nfs/dbraw/zinc/67/91/06/346679106.db2.gz UQYHXLXFQRFMQG-UHFFFAOYSA-N 0 1 213.197 -1.675 40 0 BAABMN OCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000011592756 183077137 /nfs/dbraw/zinc/07/71/37/183077137.db2.gz IBAQFPQHRJAVAV-DKXJUACHSA-N 0 1 207.226 -3.262 40 0 in-vitro BAABMN C[C@@H](O)[C@@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1 ZINC000013815072 355857809 /nfs/dbraw/zinc/85/78/09/355857809.db2.gz FNKQXYHWGSIFBK-ZMIZWQJLSA-N 0 1 241.251 -1.700 40 0 in-vivo BAABMN C[C@@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1 ZINC000013815079 357338941 /nfs/dbraw/zinc/33/89/41/357338941.db2.gz FNKQXYHWGSIFBK-KODRXGBYSA-N 0 1 241.251 -1.700 40 0 in-vivo BAABMN OC[C@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCS1 ZINC000013897790 136217575 /nfs/dbraw/zinc/21/75/75/136217575.db2.gz AWVZVRNVQCAWAJ-VWDOSNQTSA-N 0 1 209.267 -2.276 40 0 BAABMN CC(=O)NC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O ZINC000016123955 384453430 /nfs/dbraw/zinc/45/34/30/384453430.db2.gz CHPVVUHEWNQOBM-ULAWRXDQSA-N 0 1 204.226 -2.823 40 0 BAABMN Cn1c2[nH]c(=O)c(=O)[nH]c2c(=O)n(C)c1=O ZINC000016943074 180609962 /nfs/dbraw/zinc/60/99/62/180609962.db2.gz YAPQSPLVRCMXQT-UHFFFAOYSA-N 0 1 224.176 -2.386 40 0 BAABMN Nc1cc(=O)[nH]c(NCCC[C@H]([NH3+])C(=O)[O-])n1 ZINC000016951295 342917852 /nfs/dbraw/zinc/91/78/52/342917852.db2.gz YMJJDLGWAUEELP-YFKPBYRVSA-N 0 1 241.251 -1.044 40 0 BAABMN Cn1c2c([nH]c1=NN)n(C)c(=O)n(C)c2=O ZINC000018118630 383956080 /nfs/dbraw/zinc/95/60/80/383956080.db2.gz IIVOIFFBPUQXLN-UHFFFAOYSA-N 0 1 224.224 -1.744 40 0 BAABMN COC(=O)C(O)=C(O)[C@@H](O)[C@H](O)CO ZINC000018141564 522744560 /nfs/dbraw/zinc/74/45/60/522744560.db2.gz KPHIBLNUVRGOGU-WISUUJSJSA-N 0 1 208.166 -3.197 40 0 BAABMN C[NH+](C)C[C@@]1(N)C(=O)[N-]C(=O)NC1=O ZINC000019366703 384519089 /nfs/dbraw/zinc/51/90/89/384519089.db2.gz DGJOXWFEXJONOL-UHFFFAOYSA-N 0 1 200.198 -1.548 40 0 BAABMN CN1CCN(CCNS(C)(=O)=O)CC1 ZINC000022830038 358435568 /nfs/dbraw/zinc/43/55/68/358435568.db2.gz IBMOWBMXSFHJMY-UHFFFAOYSA-N 0 1 221.326 -1.217 40 0 BAABMN N[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O ZINC000026657838 386410254 /nfs/dbraw/zinc/41/02/54/386410254.db2.gz LLIPTMWIZVIUSX-JBBNEOJLSA-N 0 1 243.219 -2.886 40 0 BAABMN CCN(CC)[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O ZINC000030836054 371981082 /nfs/dbraw/zinc/98/10/82/371981082.db2.gz VSGUHCPVHLVYBW-OEZYJKACSA-N 0 1 235.280 -1.872 40 0 BAABMN CCN(CC)[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O ZINC000030836057 169802691 /nfs/dbraw/zinc/80/26/91/169802691.db2.gz VSGUHCPVHLVYBW-CHHOWFRJSA-N 0 1 235.280 -1.872 40 0 BAABMN CC[C@@]1(NC(=O)C[NH3+])C(=O)[N-]C(=O)NC1=O ZINC000031659374 343222367 /nfs/dbraw/zinc/22/23/67/343222367.db2.gz USKWEAZKNQWKOU-UHFFFAOYSA-N 0 1 228.208 -1.584 40 0 BAABMN N[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O ZINC000034248194 388376485 /nfs/dbraw/zinc/37/64/85/388376485.db2.gz LLIPTMWIZVIUSX-IHBLQFBFSA-N 0 1 243.219 -2.886 40 0 BAABMN N[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@H](CO)[C@H]1O ZINC000034248196 181601026 /nfs/dbraw/zinc/60/10/26/181601026.db2.gz LLIPTMWIZVIUSX-MLQRGLMKSA-N 0 1 243.219 -2.886 40 0 BAABMN CCN(CC)[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000036730058 383907315 /nfs/dbraw/zinc/90/73/15/383907315.db2.gz VSGUHCPVHLVYBW-MBXMOIHESA-N 0 1 235.280 -1.872 40 0 BAABMN CCN(CC)[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000036730059 343323461 /nfs/dbraw/zinc/32/34/61/343323461.db2.gz VSGUHCPVHLVYBW-CIQUZCHMSA-N 0 1 235.280 -1.872 40 0 BAABMN Cn1c2c([nH]c1=NN)n(C)c(=O)[nH]c2=O ZINC000039075674 343113044 /nfs/dbraw/zinc/11/30/44/343113044.db2.gz OOJVLKLHJMOCHC-UHFFFAOYSA-N 0 1 210.197 -1.754 40 0 BAABMN NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000053151253 181234840 /nfs/dbraw/zinc/23/48/40/181234840.db2.gz GHWBPRSHPWIAOH-VIFPVBQESA-N 0 1 237.259 -1.137 40 0 BAABMN OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1NCCS1 ZINC000057453737 183113074 /nfs/dbraw/zinc/11/30/74/183113074.db2.gz RCHUVONGFCEQNK-FMDGEEDCSA-N 0 1 239.293 -2.915 40 0 BAABMN 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