smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N+](=O)[O-])cc([C@@H]([NH3+])CO)c1[O-] ZINC000072198627 343069312 /nfs/dbraw/zinc/06/93/12/343069312.db2.gz RMCJERRXCYCXSO-ZETCQYMHSA-N 0 0 228.204 0.301 10 10 BCCERN NC[C@H]([NH3+])c1cc(F)cc(C(=O)[O-])c1O ZINC000072200850 343069589 /nfs/dbraw/zinc/06/95/89/343069589.db2.gz LDSQINJGSZEOJO-ZETCQYMHSA-N 0 0 214.196 0.188 10 10 BCCERN CC(=O)NC[C@@H](O)c1ccc(O)c(O)c1 ZINC000014614805 187996734 /nfs/dbraw/zinc/99/67/34/187996734.db2.gz WEFKVTFPZQEBGF-SNVBAGLBSA-N 0 0 211.217 0.267 10 10 BCCERN N=C(CCSCc1c[nH]cn1)NC(N)=O ZINC000027982313 181185425 /nfs/dbraw/zinc/18/54/25/181185425.db2.gz LEBYRRHGZLHPNX-UHFFFAOYSA-N 0 0 227.293 0.679 10 10 BCCERN CN1C(=O)/C(=C/N2CCOCC2)SC1=S ZINC000618254707 356469133 /nfs/dbraw/zinc/46/91/33/356469133.db2.gz HABRJRMJUGAXGP-SREVYHEPSA-N 0 0 244.341 0.650 10 10 BCCERN CNS(=O)(=O)Nc1ccc(O)c(Cl)c1 ZINC000160645314 357156857 /nfs/dbraw/zinc/15/68/57/357156857.db2.gz CVQKXNVHDATVMR-UHFFFAOYSA-N 0 0 236.680 0.922 10 10 BCCERN Nc1ccc(CC(=O)NCc2cn[nH]c2)cc1 ZINC000038006579 181704487 /nfs/dbraw/zinc/70/44/87/181704487.db2.gz WSAUENRQGCHSAT-UHFFFAOYSA-N 0 0 230.271 0.851 10 10 BCCERN Nc1ccc(CCN2C(=O)CCC2=O)cc1 ZINC000035677211 181705087 /nfs/dbraw/zinc/70/50/87/181705087.db2.gz RYHOHGVNFKKGHN-UHFFFAOYSA-N 0 0 218.256 0.960 10 10 BCCERN OC[C@@H]1CN(Cc2ccccc2O)CCO1 ZINC000134548979 183127578 /nfs/dbraw/zinc/12/75/78/183127578.db2.gz HQMWPJHSPAETIH-NSHDSACASA-N 0 0 223.272 0.585 10 10 BCCERN O=C1NCCC[C@@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000158751794 384289933 /nfs/dbraw/zinc/28/99/33/384289933.db2.gz KLBCLEMYAGMUHI-JTQLQIEISA-N 0 0 238.262 0.900 10 10 BCCERN CCN1C(=O)C(Cl)=C(N=[N+]=[N-])[C@H]1O ZINC000238252185 384559552 /nfs/dbraw/zinc/55/95/52/384559552.db2.gz RJVOMJAKKAKARZ-ZCFIWIBFSA-N 0 0 202.601 0.928 10 10 BCCERN NC(=O)c1cc(O)c(O)cc1Br ZINC000575687252 384598817 /nfs/dbraw/zinc/59/88/17/384598817.db2.gz UEAXNMKOJFVSDG-UHFFFAOYSA-N 0 0 232.033 0.959 10 10 BCCERN CNS(=O)(=O)Nc1ccc(N)cc1 ZINC000144343706 384756973 /nfs/dbraw/zinc/75/69/73/384756973.db2.gz IUDLZJSMDPCADS-UHFFFAOYSA-N 0 0 201.251 0.145 10 10 BCCERN NC[C@@H]([NH3+])c1c([O-])cc(F)c(F)c1F ZINC000072200671 384813786 /nfs/dbraw/zinc/81/37/86/384813786.db2.gz NEQILQHMBKGSHZ-SCSAIBSYSA-N 0 0 206.167 0.768 10 10 BCCERN CCOC(=O)C=C1SC(N)=NC1=O ZINC000090461145 170183239 /nfs/dbraw/zinc/18/32/39/170183239.db2.gz DILXOGLCYLUBOU-ARJAWSKDSA-N 0 0 200.219 0.022 10 10 BCCERN CCOC(=O)[C@@H]1OCCC(=O)C1=S ZINC000066351850 170260228 /nfs/dbraw/zinc/26/02/28/170260228.db2.gz KILKSXJYNMBRBK-ZCFIWIBFSA-N 0 0 202.231 0.277 10 10 BCCERN CCn1ccc(=O)n(Cc2ccc(N)cc2)c1=O ZINC000111616697 172200195 /nfs/dbraw/zinc/20/01/95/172200195.db2.gz OOZOVEVLPXTRPT-UHFFFAOYSA-N 0 0 245.282 0.660 10 10 BCCERN CN1CCc2cc([C@H]([NH3+])c3nnn[n-]3)ccc21 ZINC000050287995 173171259 /nfs/dbraw/zinc/17/12/59/173171259.db2.gz DEFHIKZJGGNHIL-JTQLQIEISA-N 0 0 230.275 0.240 10 10 BCCERN COC(=O)CNCc1ccc2c(c1)CCO2 ZINC000037362358 173606617 /nfs/dbraw/zinc/60/66/17/173606617.db2.gz IYBXWZFANWMOAU-UHFFFAOYSA-N 0 0 221.256 0.884 10 10 BCCERN COc1ccc(O)c(CNCc2nc[nH]n2)c1 ZINC000037919493 175159082 /nfs/dbraw/zinc/15/90/82/175159082.db2.gz RSEKGBNSMLFCGX-UHFFFAOYSA-N 0 0 234.259 0.809 10 10 BCCERN C[C@H](c1ccc(O)c(O)c1)[C@@H]([NH3+])C(=O)[O-] ZINC000006037089 177035509 /nfs/dbraw/zinc/03/55/09/177035509.db2.gz QFAMVOKNRRNUHZ-MLUIRONXSA-N 0 0 211.217 0.613 10 10 BCCERN Nc1ccc(CN2CCC(=O)CC2=O)cc1 ZINC000299888999 518197814 /nfs/dbraw/zinc/19/78/14/518197814.db2.gz BVECVUGCINFQNB-UHFFFAOYSA-N 0 0 218.256 0.960 10 10 BCCERN Cc1cc(C[C@H]([NH3+])C(=O)[O-])cc(O)c1O ZINC000039097132 178057812 /nfs/dbraw/zinc/05/78/12/178057812.db2.gz BIPUEBQLNUMSEB-ZETCQYMHSA-N 0 0 211.217 0.361 10 10 in-vitro BCCERN Cc1cc([C@@H]([NH3+])CO)c([O-])c(F)c1F ZINC000072197938 178236442 /nfs/dbraw/zinc/23/64/42/178236442.db2.gz MJBPJVRGSCTNMJ-LURJTMIESA-N 0 0 203.188 0.971 10 10 BCCERN COC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 ZINC000031771164 343223784 /nfs/dbraw/zinc/22/37/84/343223784.db2.gz MKFJJXIMFTXSEM-NSHDSACASA-N 0 0 225.244 0.531 10 10 in-vitro BCCERN CN1CC(=O)N(c2ccc(N)cc2)C1=O ZINC000037460256 343345903 /nfs/dbraw/zinc/34/59/03/343345903.db2.gz JWXBOYYAXRRVBF-UHFFFAOYSA-N 0 0 205.217 0.667 10 10 BCCERN CCc1cc(C[NH3+])c([O-])c(S(N)(=O)=O)c1 ZINC000039102925 343384447 /nfs/dbraw/zinc/38/44/47/343384447.db2.gz SVROSMKEOYKJOY-UHFFFAOYSA-N 0 0 230.289 0.061 10 10 BCCERN O=C1NC(=S)N[C@H]1Cc1ccc(O)c(O)c1 ZINC000073310370 188288224 /nfs/dbraw/zinc/28/82/24/188288224.db2.gz NWVNNNPFLMOGQL-LURJTMIESA-N 0 0 238.268 0.013 10 10 BCCERN CCOCCC(=O)C1=C(O)C(=O)CCC1 ZINC000122650359 538115127 /nfs/dbraw/zinc/11/51/27/538115127.db2.gz XQURXDOOPUXZQL-QMMMGPOBSA-N 0 0 212.245 0.920 10 10 BCCERN NC(=O)CCNC(=O)Nc1ccc(N)cc1 ZINC000036747646 181224179 /nfs/dbraw/zinc/22/41/79/181224179.db2.gz BFLYCTHRWGUFMK-UHFFFAOYSA-N 0 0 222.248 0.266 10 10 BCCERN COc1ccc(N=NC(C(N)=O)=C(N)N)cc1 ZINC000252588912 363912551 /nfs/dbraw/zinc/91/25/51/363912551.db2.gz AFSSXZJBQUPBPV-QMMMGPOBSA-N 0 0 235.247 0.569 10 10 BCCERN Oc1ccc(CNCc2nc[nH]n2)cc1O ZINC000037919159 183270439 /nfs/dbraw/zinc/27/04/39/183270439.db2.gz IGIBJFUNXFRZLA-UHFFFAOYSA-N 0 0 220.232 0.506 10 10 BCCERN CCC1(Cc2ccccc2)NNC(=S)NN1 ZINC000005417274 384116115 /nfs/dbraw/zinc/11/61/15/384116115.db2.gz YBGRUERFRWGYJX-UHFFFAOYSA-N 0 0 236.344 0.822 10 10 BCCERN [NH3+][C@H](CO)c1c([O-])cc(F)c(F)c1F ZINC000072198030 384812313 /nfs/dbraw/zinc/81/23/13/384812313.db2.gz XUEFRELLZPJQGO-SCSAIBSYSA-N 0 0 207.151 0.802 10 10 BCCERN COC[C@H](CO)[NH2+]Cc1cccc(F)c1[O-] ZINC000234795136 386102160 /nfs/dbraw/zinc/10/21/60/386102160.db2.gz NZBJKVTXHWUDIN-VIFPVBQESA-N 0 0 229.251 0.628 10 10 BCCERN NC(=O)c1c(Br)ccc(O)c1O ZINC000575687203 387375240 /nfs/dbraw/zinc/37/52/40/387375240.db2.gz SYRFHXMFVLDTAU-UHFFFAOYSA-N 0 0 232.033 0.959 10 10 BCCERN COc1c(O)c(O)c2oc(=O)ccc2c1O ZINC000504210274 533443484 /nfs/dbraw/zinc/44/34/84/533443484.db2.gz WMAQKVUYHVUULI-UHFFFAOYSA-N 0 0 224.168 0.918 10 10 BCCERN CCOC(=O)[C@@H](N)c1ccc(O)cc1O ZINC000020032413 170254767 /nfs/dbraw/zinc/25/47/67/170254767.db2.gz FCIOGFSFAKCJET-VIFPVBQESA-N 0 0 211.217 0.661 10 10 BCCERN CN(C)c1cc(O)ccc1NS(C)(=O)=O ZINC000095711811 172545412 /nfs/dbraw/zinc/54/54/12/172545412.db2.gz VQYHPFGDHPWQDU-UHFFFAOYSA-N 0 0 230.289 0.830 10 10 BCCERN CNC(=O)NC(=O)[C@H](C)Oc1ccc(N)cc1 ZINC000020388059 173288666 /nfs/dbraw/zinc/28/86/66/173288666.db2.gz UQQUHCUZAPAMFS-ZETCQYMHSA-N 0 0 237.259 0.492 10 10 BCCERN CNC(=O)[C@@H](C)N(C)c1ccc(N)cc1 ZINC000020422557 173294138 /nfs/dbraw/zinc/29/41/38/173294138.db2.gz AUJOPSJRKAUBIW-MRVPVSSYSA-N 0 0 207.277 0.840 10 10 BCCERN CNC(=O)[C@H](C)OCc1ccc(N)cc1 ZINC000020390953 173304446 /nfs/dbraw/zinc/30/44/46/173304446.db2.gz XKPVQJYBNWOOEE-QMMMGPOBSA-N 0 0 208.261 0.920 10 10 BCCERN COCCNC(=O)CCc1ccc(N)cc1 ZINC000020186524 174320226 /nfs/dbraw/zinc/32/02/26/174320226.db2.gz WWHGXLUVWPWMMZ-UHFFFAOYSA-N 0 0 222.288 0.964 10 10 BCCERN COCCNC(=O)[C@@H](C)Oc1ccc(N)cc1 ZINC000020388150 174326083 /nfs/dbraw/zinc/32/60/83/174326083.db2.gz WSUFESLHIOBVQX-SECBINFHSA-N 0 0 238.287 0.799 10 10 BCCERN C[C@@H](c1ccc(O)c(O)c1)[C@H]([NH3+])C(=O)[O-] ZINC000006030313 176015477 /nfs/dbraw/zinc/01/54/77/176015477.db2.gz QFAMVOKNRRNUHZ-CDUCUWFYSA-N 0 0 211.217 0.613 10 10 BCCERN CC1(C)[C@]2(C)CC[C@@]1(C(N)=O)C([N+]#N)=C2[O-] ZINC000026441777 520685401 /nfs/dbraw/zinc/68/54/01/520685401.db2.gz VLGXICNORNMIPB-MNOVXSKESA-N 0 0 221.260 0.538 10 10 BCCERN Nc1ccc(CC(=O)N[C@@H]2CCCNC2=O)cc1 ZINC000050397058 643695780 /nfs/dbraw/zinc/69/57/80/643695780.db2.gz SBFZFKQIIPMBGQ-LLVKDONJSA-N 0 0 247.298 0.206 10 10 BCCERN Cc1cc(C=C2SC(N)=NC2=O)n(C)n1 ZINC000096577569 644822566 /nfs/dbraw/zinc/82/25/66/644822566.db2.gz BNSNWSXBNSVCMF-QPJJXVBHSA-N 0 0 222.273 0.658 10 10 BCCERN CN(C(=O)[C@@H]1CNC(=O)C1)c1ccc(N)cc1 ZINC000702075851 712038026 /nfs/dbraw/zinc/03/80/26/712038026.db2.gz FFVRVDBZOOYQTA-QMMMGPOBSA-N 0 0 233.271 0.368 10 10 BCCERN [NH3+][C@@H](CO)c1cc(F)cc(C(=O)[O-])c1O ZINC000072198239 343069060 /nfs/dbraw/zinc/06/90/60/343069060.db2.gz BBBOCYMPJAUQRW-ZETCQYMHSA-N 0 0 215.180 0.222 10 10 BCCERN [NH3+][C@H](CO)c1cc([N+](=O)[O-])cc(F)c1[O-] ZINC000072198294 343069089 /nfs/dbraw/zinc/06/90/89/343069089.db2.gz LABSIYIGSSVKHE-SSDOTTSWSA-N 0 0 216.168 0.432 10 10 BCCERN Nc1ccc(CCN2CC[NH+]=C2[O-])cc1 ZINC000040675842 344175464 /nfs/dbraw/zinc/17/54/64/344175464.db2.gz XNQMTYVIKVRSEJ-UHFFFAOYSA-N 0 0 205.261 0.837 10 10 BCCERN [NH3+][C@@H](Cn1ccnc1)c1ccc(O)c(O)c1 ZINC000011848855 345031482 /nfs/dbraw/zinc/03/14/82/345031482.db2.gz QYJXFPIANPYRBI-VIFPVBQESA-N 0 0 219.244 0.994 10 10 BCCERN O=C(c1cc(O)c(O)c(O)c1)N1CCOCC1 ZINC000033852294 345812418 /nfs/dbraw/zinc/81/24/18/345812418.db2.gz WYRHCBQBVYYPQX-UHFFFAOYSA-N 0 0 239.227 0.276 10 10 BCCERN NS(=O)(=O)Nc1ccc(O)c(Cl)c1 ZINC000167501209 346255699 /nfs/dbraw/zinc/25/56/99/346255699.db2.gz UHLJYPNKCBDNFY-UHFFFAOYSA-N 0 0 222.653 0.661 10 10 BCCERN Nc1ccccc1N[C@@H]1CCS(=O)(=O)C1 ZINC000034939591 351355632 /nfs/dbraw/zinc/35/56/32/351355632.db2.gz JYPXSDFVRJESJO-MRVPVSSYSA-N 0 0 226.301 0.868 10 10 BCCERN NS(=O)(=O)Nc1ccc(O)c(F)c1 ZINC000128766055 353304761 /nfs/dbraw/zinc/30/47/61/353304761.db2.gz AIUCFWZSAOLTGY-UHFFFAOYSA-N 0 0 206.198 0.147 10 10 BCCERN CC(C)(CO)CNC(=O)Cc1ccc(N)cc1 ZINC000082697909 188314676 /nfs/dbraw/zinc/31/46/76/188314676.db2.gz SXQUTXNJFBCTDJ-UHFFFAOYSA-N 0 0 236.315 0.946 10 10 BCCERN Nc1ccc(CNC(=O)c2cn[nH]c2)cc1 ZINC000062775343 181705990 /nfs/dbraw/zinc/70/59/90/181705990.db2.gz BVXZGZCIKCTNOP-UHFFFAOYSA-N 0 0 216.244 0.922 10 10 BCCERN O=C(Cn1cnnc1)c1ccc(O)c(O)c1 ZINC000045372737 182072750 /nfs/dbraw/zinc/07/27/50/182072750.db2.gz QXLDHJYXCUEFRK-UHFFFAOYSA-N 0 0 219.200 0.572 10 10 BCCERN [O-]c1c(F)cccc1C[NH2+][C@@]1(CO)CCOC1 ZINC000273484645 183159700 /nfs/dbraw/zinc/15/97/00/183159700.db2.gz LXWPZXLPOFDKHP-GFCCVEGCSA-N 0 0 241.262 0.772 10 10 BCCERN Oc1cccc(CCN2CCOCC2)c1O ZINC000039098578 183288241 /nfs/dbraw/zinc/28/82/41/183288241.db2.gz FXVCSEVYQAFXBF-UHFFFAOYSA-N 0 0 223.272 0.973 10 10 BCCERN O=c1cc(CO)c2cc(O)c(O)cc2o1 ZINC000013327890 384355636 /nfs/dbraw/zinc/35/56/36/384355636.db2.gz KECFBVXAWGDJEM-UHFFFAOYSA-N 0 0 208.169 0.697 10 10 BCCERN Cc1ccc(C(=O)NCC[C@@H](C)O)c(O)c1O ZINC000182470578 385671939 /nfs/dbraw/zinc/67/19/39/385671939.db2.gz UENQLMFVTBIVFS-MRVPVSSYSA-N 0 0 239.271 0.907 10 10 BCCERN C[C@@H]1C(=O)NCCN1c1ccc(N)cc1 ZINC000082475486 132413677 /nfs/dbraw/zinc/41/36/77/132413677.db2.gz ANSFZNRAUAMAJO-MRVPVSSYSA-N 0 0 205.261 0.594 10 10 BCCERN CC(C)NC(=O)CN1C(=O)[C@H](C)SC1=S ZINC000011635517 167051073 /nfs/dbraw/zinc/05/10/73/167051073.db2.gz OGVUYTQWNFKBMG-LURJTMIESA-N 0 0 246.357 0.760 10 10 BCCERN CCOC(=O)CNCc1cccc(O)c1O ZINC000041049434 170225185 /nfs/dbraw/zinc/22/51/85/170225185.db2.gz IKUCZVHRWVKBLC-UHFFFAOYSA-N 0 0 225.244 0.751 10 10 BCCERN CCOC(=O)[C@@H](N)c1ccc(O)c(O)c1 ZINC000033978775 170254974 /nfs/dbraw/zinc/25/49/74/170254974.db2.gz JXFKPUITAJDZCY-VIFPVBQESA-N 0 0 211.217 0.661 10 10 BCCERN CCO[C@@H]1C(=O)C(O)=C1Nc1ccccn1 ZINC000039098862 170479099 /nfs/dbraw/zinc/47/90/99/170479099.db2.gz ZJUPNSBHXBERCQ-KWQFWETISA-N 0 0 220.228 0.419 10 10 BCCERN CC[C@H](C(N)=O)N(C)c1ccc(N)cc1 ZINC000061677729 171243465 /nfs/dbraw/zinc/24/34/65/171243465.db2.gz SOJZYMCATYHSBQ-SNVBAGLBSA-N 0 0 207.277 0.969 10 10 BCCERN CC[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-] ZINC000012954041 171708965 /nfs/dbraw/zinc/70/89/65/171708965.db2.gz BIKJABALNOHOLC-NSHDSACASA-N 0 0 225.244 0.832 10 10 in-vitro BCCERN CN(C(=O)Cn1cncn1)c1ccc(N)cc1 ZINC000037273740 172316896 /nfs/dbraw/zinc/31/68/96/172316896.db2.gz YIEPUFLMHWOVDL-UHFFFAOYSA-N 0 0 231.259 0.523 10 10 BCCERN CN(C)C(=O)COCc1ccc(N)cc1 ZINC000019967279 172373269 /nfs/dbraw/zinc/37/32/69/172373269.db2.gz LYSKEKBNKGHKRZ-UHFFFAOYSA-N 0 0 208.261 0.874 10 10 BCCERN 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