smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ncn(CC#N)c2c(=O)n(C)c1=O ZINC000000033452 342670329 /nfs/dbraw/zinc/67/03/29/342670329.db2.gz JKVAWOOMPGXBKF-UHFFFAOYSA-N 0 0 219.204 -1.043 50 30 BAEARN Cn1cnc2c1c(=O)n(CC=O)c(=O)n2C ZINC000000039854 180775170 /nfs/dbraw/zinc/77/51/70/180775170.db2.gz LJDPWWARLDGYIP-UHFFFAOYSA-N 0 0 222.204 -1.367 50 30 BAEARN CCOC(=O)C=Nc1c(N)n(C)c(=O)[nH]c1=O ZINC000000339608 170183507 /nfs/dbraw/zinc/18/35/07/170183507.db2.gz UNPQUZHGWUZRTJ-NYYWCZLTSA-N 0 0 240.219 -1.079 50 30 BAEARN C=CCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C ZINC000000340932 355894714 /nfs/dbraw/zinc/89/47/14/355894714.db2.gz QKWUSELXJUMWCU-UHFFFAOYSA-N 0 0 236.235 -1.105 50 30 BAEARN NC(=O)C1(C(N)=O)O[C@H]1c1cccnc1 ZINC000000436660 181214087 /nfs/dbraw/zinc/21/40/87/181214087.db2.gz NXBXKUKQPTVARI-LURJTMIESA-N 0 0 207.189 -1.138 50 30 BAEARN NC(=O)C1(C(N)=O)O[C@@H]1c1cccnc1 ZINC000000436661 181214711 /nfs/dbraw/zinc/21/47/11/181214711.db2.gz NXBXKUKQPTVARI-ZCFIWIBFSA-N 0 0 207.189 -1.138 50 30 BAEARN Cn1c(C#N)nc2c1c(=O)n(C)c(=O)n2C ZINC000000454453 180610122 /nfs/dbraw/zinc/61/01/22/180610122.db2.gz LYHFEJUGBVVGIC-UHFFFAOYSA-N 0 0 219.204 -1.158 50 30 BAEARN Cn1c2c(ncn2CC#N)c(=O)n(C)c1=O ZINC000000792446 180610937 /nfs/dbraw/zinc/61/09/37/180610937.db2.gz JNIZNJSBNQJHKP-UHFFFAOYSA-N 0 0 219.204 -1.043 50 30 BAEARN CCOn1nc(C#N)c(=O)n(CC)c1=O ZINC000001408853 353416841 /nfs/dbraw/zinc/41/68/41/353416841.db2.gz WFMURLHIVPQCPM-UHFFFAOYSA-N 0 0 210.193 -1.255 50 30 BAEARN COC(=O)[C@H]1OS(=O)(=O)O[C@@H]1C(=O)OC ZINC000001649499 173830347 /nfs/dbraw/zinc/83/03/47/173830347.db2.gz YZPCWPMIVKWDOZ-IMJSIDKUSA-N 0 0 240.189 -1.639 50 30 BAEARN COC(=O)[C@@H]1OS(=O)(=O)O[C@H]1C(=O)OC ZINC000001649500 342707043 /nfs/dbraw/zinc/70/70/43/342707043.db2.gz YZPCWPMIVKWDOZ-QWWZWVQMSA-N 0 0 240.189 -1.639 50 30 BAEARN CS(=O)(=O)OCC#CCOS(C)(=O)=O ZINC000001674090 175433397 /nfs/dbraw/zinc/43/33/97/175433397.db2.gz UGPGBZBAORCFNA-UHFFFAOYSA-N 0 0 242.274 -1.058 50 30 BAEARN C=CCNC(=O)[C@@H](O)[C@H](O)C(=O)NCC=C ZINC000001728346 166386938 /nfs/dbraw/zinc/38/69/38/166386938.db2.gz ZRKLEAHGBNDKHM-YUMQZZPRSA-N 0 0 228.248 -1.687 50 30 biogenic,in-vitro BAEARN C=CCNC(=O)[C@H](O)[C@@H](O)C(=O)NCC=C ZINC000001728347 166390503 /nfs/dbraw/zinc/39/05/03/166390503.db2.gz ZRKLEAHGBNDKHM-HTQZYQBOSA-N 0 0 228.248 -1.687 50 30 biogenic,in-vitro BAEARN CS(=O)(=O)OCCOS(C)(=O)=O ZINC000001747897 383932799 /nfs/dbraw/zinc/93/27/99/383932799.db2.gz QSQFARNGNIZGAW-UHFFFAOYSA-N 0 0 218.252 -1.061 50 30 BAEARN CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000002020190 187409762 /nfs/dbraw/zinc/40/97/62/187409762.db2.gz MBLBDJOUHNCFQT-WCTZXXKLSA-N 0 0 221.209 -3.235 50 30 in-vivo BAEARN CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000002077807 342715870 /nfs/dbraw/zinc/71/58/70/342715870.db2.gz MBLBDJOUHNCFQT-LXGUWJNJSA-N 0 0 221.209 -3.235 50 30 biogenic,world BAEARN N#CCCn1c(=O)[nH]c(=O)n(CCC#N)c1=O ZINC000002227645 229548333 /nfs/dbraw/zinc/54/83/33/229548333.db2.gz JGKPZBDGULKDQK-UHFFFAOYSA-N 0 0 235.203 -1.474 50 30 BAEARN CN1C(=O)N(C)[C@H]2NC(=N[N+](=O)[O-])N[C@@H]21 ZINC000002227849 172968742 /nfs/dbraw/zinc/96/87/42/172968742.db2.gz QFKOSKSBYYRBBA-QWWZWVQMSA-N 0 0 214.185 -1.624 50 30 BAEARN CN1C(=O)N(C)[C@@H]2NC(=N[N+](=O)[O-])N[C@H]21 ZINC000002227853 172969299 /nfs/dbraw/zinc/96/92/99/172969299.db2.gz QFKOSKSBYYRBBA-IMJSIDKUSA-N 0 0 214.185 -1.624 50 30 BAEARN Cc1[nH]c(=O)[nH]c(=O)c1C=NNC(N)=S ZINC000002288270 383956866 /nfs/dbraw/zinc/95/68/66/383956866.db2.gz GPQHVCOQGGMIKW-XNWCZRBMSA-N 0 0 227.249 -1.461 50 30 BAEARN C=CCn1c2c([nH]c1=O)n(C)c(=O)n(C)c2=O ZINC000002482936 371558469 /nfs/dbraw/zinc/55/84/69/371558469.db2.gz VYKDJUXSPFXKFJ-UHFFFAOYSA-N 0 0 236.231 -1.087 50 30 BAEARN CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000002508225 187906451 /nfs/dbraw/zinc/90/64/51/187906451.db2.gz MBLBDJOUHNCFQT-OSMVPFSASA-N 0 0 221.209 -3.235 50 30 in-vitro BAEARN CC(=O)NCC(=O)ON1C(=O)CCC1=O ZINC000002526284 383971076 /nfs/dbraw/zinc/97/10/76/383971076.db2.gz YLVAAZXLYPUDRS-UHFFFAOYSA-N 0 0 214.177 -1.270 50 30 BAEARN C=CCN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000002836023 631817443 /nfs/dbraw/zinc/81/74/43/631817443.db2.gz HYHFUUJWYZCDBC-QKCLAQEOSA-N 0 0 219.237 -2.438 50 30 BAEARN C#CCO[C@H]1NC(=N[N+](=O)[O-])N[C@@H]1OCC#C ZINC000002928182 187926718 /nfs/dbraw/zinc/92/67/18/187926718.db2.gz FEVFABXLKXGXFR-HTQZYQBOSA-N 0 0 238.203 -1.321 50 30 BAEARN C#CCO[C@@H]1NC(=N[N+](=O)[O-])N[C@H]1OCC#C ZINC000002928184 136207823 /nfs/dbraw/zinc/20/78/23/136207823.db2.gz FEVFABXLKXGXFR-YUMQZZPRSA-N 0 0 238.203 -1.321 50 30 BAEARN Cn1c(N)c(C(=O)CC#N)c(=O)n(C)c1=O ZINC000003246440 342731897 /nfs/dbraw/zinc/73/18/97/342731897.db2.gz PTUIMZOFGDTLCJ-UHFFFAOYSA-N 0 0 222.204 -1.237 50 30 BAEARN CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000003984017 342740242 /nfs/dbraw/zinc/74/02/42/342740242.db2.gz QLTCHMYAEJEXBT-ZEBDFXRSSA-N 0 0 247.247 -1.895 50 30 endogenous,in-man BAEARN C#CCn1c(=O)n(CC#C)c(=O)n(CC#C)c1=O ZINC000004104175 188051620 /nfs/dbraw/zinc/05/16/20/188051620.db2.gz ZZNPHULACRQIKD-UHFFFAOYSA-N 0 0 243.222 -1.929 50 30 BAEARN C=C([O-])NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] ZINC000004155291 346593272 /nfs/dbraw/zinc/59/32/72/346593272.db2.gz IHBIRUKKKZVHQW-LURJTMIESA-N 0 0 216.241 -1.371 50 30 in-vitro BAEARN C=C([O-])NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)[O-] ZINC000004155299 346593358 /nfs/dbraw/zinc/59/33/58/346593358.db2.gz IHBIRUKKKZVHQW-ZCFIWIBFSA-N 0 0 216.241 -1.371 50 30 BAEARN C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000004293706 386780701 /nfs/dbraw/zinc/78/07/01/386780701.db2.gz XJNKZTHFPGIJNS-NXRLNHOXSA-N 0 0 220.221 -2.011 50 30 in-vitro BAEARN COC(=O)N1CCN(C(N)=N[N+](=O)[O-])CC1 ZINC000004301404 173653110 /nfs/dbraw/zinc/65/31/10/173653110.db2.gz LVLROZMCONPOMK-UHFFFAOYSA-N 0 0 231.212 -1.123 50 30 BAEARN NC(N)=NC(=O)c1nc(Cl)c(N)nc1N ZINC000004340269 181322617 /nfs/dbraw/zinc/32/26/17/181322617.db2.gz XSDQTOBWRPYKKA-UHFFFAOYSA-N 0 0 229.631 -1.292 50 30 fda BAEARN NC(=O)CON=C(N)c1nonc1N ZINC000004418887 181238443 /nfs/dbraw/zinc/23/84/43/181238443.db2.gz MKYIEXCIKRHPIM-UHFFFAOYSA-N 0 0 200.158 -2.226 50 30 BAEARN CNC(=O)c1[nH]cnc1N=Nc1c(N)[nH][nH]c1=N ZINC000004478075 173313680 /nfs/dbraw/zinc/31/36/80/173313680.db2.gz VTRRSJFCZNVJSG-UHFFFAOYSA-N 0 0 249.238 -1.400 50 30 BAEARN N=c1[nH][nH]c(N)c1N=Nc1nc[nH]c1C(N)=O ZINC000004478076 181208238 /nfs/dbraw/zinc/20/82/38/181208238.db2.gz NNYOWKCDWIUKHF-UHFFFAOYSA-N 0 0 235.211 -1.661 50 30 BAEARN Cn1[nH]c(=N)c(N=Nc2nc[nH]c2C(N)=O)c1N ZINC000004478077 173203438 /nfs/dbraw/zinc/20/34/38/173203438.db2.gz NQBCQTUEMTUTEV-POKAJMIASA-N 0 0 249.238 -1.319 50 30 BAEARN N#CCN(CC#N)C(=O)C(=O)N(CC#N)CC#N ZINC000004506242 181039381 /nfs/dbraw/zinc/03/93/81/181039381.db2.gz KVAASWDZUXNBKH-UHFFFAOYSA-N 0 0 244.214 -1.262 50 30 BAEARN CC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000004523242 342748572 /nfs/dbraw/zinc/74/85/72/342748572.db2.gz MBLBDJOUHNCFQT-OOJXKGFFSA-N 0 0 221.209 -3.235 50 30 in-vitro BAEARN CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000004533798 188101799 /nfs/dbraw/zinc/10/17/99/188101799.db2.gz MBLBDJOUHNCFQT-KVPKETBZSA-N 0 0 221.209 -3.235 50 30 BAEARN C/C(=N\N=C(/C)c1nnn(C)n1)c1nnn(C)n1 ZINC000004568001 342749088 /nfs/dbraw/zinc/74/90/88/342749088.db2.gz AIWLIBYBUYMMAI-NXZHAISVSA-N 0 0 248.254 -1.033 50 30 BAEARN CN1C(=O)N(C)[C@@H](O)[C@](C)([N+](=O)[O-])C1=O ZINC000004722249 172969067 /nfs/dbraw/zinc/96/90/67/172969067.db2.gz MJNNTSDEJJTOIW-FFWSUHOLSA-N 0 0 217.181 -1.136 50 30 BAEARN CN1C(=O)N(C)[C@@H](O)[C@@](C)([N+](=O)[O-])C1=O ZINC000004722253 711512795 /nfs/dbraw/zinc/51/27/95/711512795.db2.gz MJNNTSDEJJTOIW-MHTLYPKNSA-N 0 0 217.181 -1.136 50 30 BAEARN CN1C(=O)N(C)[C@H](O)[C@](C)([N+](=O)[O-])C1=O ZINC000004722255 711512724 /nfs/dbraw/zinc/51/27/24/711512724.db2.gz MJNNTSDEJJTOIW-FBCQKBJTSA-N 0 0 217.181 -1.136 50 30 BAEARN CN1C(=O)N(C)[C@H](O)[C@@](C)([N+](=O)[O-])C1=O ZINC000004722257 711512812 /nfs/dbraw/zinc/51/28/12/711512812.db2.gz MJNNTSDEJJTOIW-CLZZGJSISA-N 0 0 217.181 -1.136 50 30 BAEARN N#Cc1nc2nnc(C(N)=O)c(N)n2c1C#N ZINC000004817927 181169690 /nfs/dbraw/zinc/16/96/90/181169690.db2.gz ZZVHJGVEBDOYRU-UHFFFAOYSA-N 0 0 228.175 -1.451 50 30 BAEARN N=C(N)Nc1nc(-c2nonc2N)no1 ZINC000004836959 181324231 /nfs/dbraw/zinc/32/42/31/181324231.db2.gz UIYVBGUHVANNGF-UHFFFAOYSA-N 0 0 210.157 -1.393 50 30 BAEARN N#C[C@@H](C(N)=O)n1cnc(C(N)=O)c1N ZINC000004879205 181053983 /nfs/dbraw/zinc/05/39/83/181053983.db2.gz QOCOUDADRPDULL-VKHMYHEASA-N 0 0 208.181 -1.886 50 30 BAEARN CNc1[nH]c(N)nc(=O)c1N(C=O)CC#N ZINC000004938765 384092009 /nfs/dbraw/zinc/09/20/09/384092009.db2.gz LPUSRIBHPRQBIH-UHFFFAOYSA-N 0 0 222.208 -1.120 50 30 BAEARN C=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000005157859 386802176 /nfs/dbraw/zinc/80/21/76/386802176.db2.gz XJNKZTHFPGIJNS-QMGXLNLGSA-N 0 0 220.221 -2.011 50 30 BAEARN N#C[C@H](C(N)=O)n1cnc(C(N)=O)c1N ZINC000005286617 181062458 /nfs/dbraw/zinc/06/24/58/181062458.db2.gz QOCOUDADRPDULL-GSVOUGTGSA-N 0 0 208.181 -1.886 50 30 BAEARN CC(=O)ONC(=N)C(=N)NOC(C)=O ZINC000005291695 191121868 /nfs/dbraw/zinc/12/18/68/191121868.db2.gz MRQBOQYYTQSBBK-UHFFFAOYSA-N 0 0 202.170 -1.343 50 30 BAEARN CC(=O)N1CCN(C(N)=N[N+](=O)[O-])CC1 ZINC000005480908 190974875 /nfs/dbraw/zinc/97/48/75/190974875.db2.gz JMRMUSQAKSPUIT-UHFFFAOYSA-N 0 0 215.213 -1.343 50 30 BAEARN C[C@@H]1CO[C@H]2NC(=N[N+](=O)[O-])N[C@@H]2O1 ZINC000005722252 176348182 /nfs/dbraw/zinc/34/81/82/176348182.db2.gz BQFJBUKSYLYOMP-UOWFLXDJSA-N 0 0 202.170 -1.186 50 30 BAEARN C[C@@H]1CO[C@@H]2NC(=N[N+](=O)[O-])N[C@@H]2O1 ZINC000005722253 347082206 /nfs/dbraw/zinc/08/22/06/347082206.db2.gz BQFJBUKSYLYOMP-MROZADKFSA-N 0 0 202.170 -1.186 50 30 BAEARN Cn1c(C#CCO)nc2c1c(=O)n(C)c(=O)n2C ZINC000006447441 355364444 /nfs/dbraw/zinc/36/44/44/355364444.db2.gz REHVJGKUPGLJMD-UHFFFAOYSA-N 0 0 248.242 -1.686 50 30 BAEARN N#CCC(=O)N1CCN(C(N)=N[N+](=O)[O-])CC1 ZINC000008565151 636861181 /nfs/dbraw/zinc/86/11/81/636861181.db2.gz BEMMDYMHRIISOH-UHFFFAOYSA-N 0 0 240.223 -1.449 50 30 BAEARN C=CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000008700292 166244225 /nfs/dbraw/zinc/24/42/25/166244225.db2.gz NIFLCEUASFWSRL-NZFPMDFQSA-N 0 0 248.275 -1.231 50 30 BAEARN C=CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000008700293 166244426 /nfs/dbraw/zinc/24/44/26/166244426.db2.gz NIFLCEUASFWSRL-KAMPLNKDSA-N 0 0 248.275 -1.231 50 30 BAEARN N#Cc1c[nH]nc1NC(=O)C(=O)NCCO ZINC000012323739 181161801 /nfs/dbraw/zinc/16/18/01/181161801.db2.gz AJFTULYGCWTUIS-UHFFFAOYSA-N 0 0 223.192 -1.672 50 30 BAEARN N#Cc1c[nH]nc1NC(=O)C(=O)NCCCO ZINC000012323870 181161276 /nfs/dbraw/zinc/16/12/76/181161276.db2.gz OPRUFSYNWWKIJF-UHFFFAOYSA-N 0 0 237.219 -1.282 50 30 BAEARN C#CCO[C@H]1NC(=N[N+](=O)[O-])N[C@H]1OCC#C ZINC000012342706 166196371 /nfs/dbraw/zinc/19/63/71/166196371.db2.gz FEVFABXLKXGXFR-OCAPTIKFSA-N 0 0 238.203 -1.321 50 30 BAEARN Nc1nnnn1/N=C/C=N/n1nnnc1N ZINC000012342731 384313348 /nfs/dbraw/zinc/31/33/48/384313348.db2.gz BUYLLRFQVBYHCW-FACPPWRESA-N 0 0 222.176 -2.808 50 30 BAEARN C=CCNC(=O)[C@H](O)[C@H](O)C(=O)NCC=C ZINC000012363565 166386193 /nfs/dbraw/zinc/38/61/93/166386193.db2.gz ZRKLEAHGBNDKHM-OCAPTIKFSA-N 0 0 228.248 -1.687 50 30 biogenic,in-vitro BAEARN CO/N=C/NC(=O)Cn1nnnc1N(C)C ZINC000013395841 388731106 /nfs/dbraw/zinc/73/11/06/388731106.db2.gz LBUZNVALSSMIME-UHFFFAOYSA-N 0 0 227.228 -1.555 50 30 BAEARN Cn1cnc2c1c(=O)n(CC#N)c(=O)n2C ZINC000013473624 180775832 /nfs/dbraw/zinc/77/58/32/180775832.db2.gz OAOFSRNFBLMWCF-UHFFFAOYSA-N 0 0 219.204 -1.043 50 30 BAEARN O=[N+]([O-])N=C1N[C@@H]2Nc3nnnn3N[C@@H]2N1 ZINC000013509855 182919074 /nfs/dbraw/zinc/91/90/74/182919074.db2.gz FPYDJZOYPOYJOE-NCGGTJAESA-N 0 0 226.160 -2.965 50 30 BAEARN O=[N+]([O-])N=C1N[C@H]2Nc3nnnn3N[C@@H]2N1 ZINC000013509856 342867273 /nfs/dbraw/zinc/86/72/73/342867273.db2.gz FPYDJZOYPOYJOE-LWMBPPNESA-N 0 0 226.160 -2.965 50 30 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N#Cc1ncn(CC(=O)N2CCNC2=O)n1 ZINC000014143910 181175964 /nfs/dbraw/zinc/17/59/64/181175964.db2.gz AZVNSSKJXXJTMF-UHFFFAOYSA-N 0 0 220.192 -1.298 50 30 BAEARN N#Cc1ncn(Cc2nc(N)nc(N)n2)n1 ZINC000014144095 346983118 /nfs/dbraw/zinc/98/31/18/346983118.db2.gz KYYHCNCJGLSNME-UHFFFAOYSA-N 0 0 217.196 -1.453 50 30 BAEARN N#Cc1ncn(-c2ccc3nnnn3n2)n1 ZINC000014272449 384881506 /nfs/dbraw/zinc/88/15/06/384881506.db2.gz HCFPFXFWOVDLSQ-UHFFFAOYSA-N 0 0 213.164 -1.028 50 30 BAEARN COC(=O)[C@@H](N)CCCNC(N)=N[N+](=O)[O-] ZINC000015987659 342904448 /nfs/dbraw/zinc/90/44/48/342904448.db2.gz KCWZGJVSDFYRIX-YFKPBYRVSA-N 0 0 233.228 -1.637 50 30 biogenic,investigational BAEARN CC(=O)N1CCN(C/C(N)=N/O)CC1 ZINC000016890347 384472816 /nfs/dbraw/zinc/47/28/16/384472816.db2.gz IEJDZGDFCZAFEU-UHFFFAOYSA-N 0 0 200.242 -1.103 50 30 BAEARN C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000016951555 398309430 /nfs/dbraw/zinc/30/94/30/398309430.db2.gz XJNKZTHFPGIJNS-SYHAXYEDSA-N 0 0 220.221 -2.011 50 30 BAEARN 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