smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC#CCN(CCO)Cc1ccc(F)cc1 ZINC001529168095 990336290 /nfs/dbraw/zinc/33/62/90/990336290.db2.gz XCOZOMCMSOBABD-UHFFFAOYSA-N 0 1 235.302 2.033 50 30 BEEAMN C=CCNc1nc(N2CCCC2)nc(C)c1C ZINC001529190637 990338233 /nfs/dbraw/zinc/33/82/33/990338233.db2.gz JVZZWWWJOPYCJQ-UHFFFAOYSA-N 0 1 232.331 2.292 50 30 BEEAMN Cc1ccc(-c2ncc(C#N)c(=O)[nH]2)cc1 ZINC000015829764 178338671 /nfs/dbraw/zinc/33/86/71/178338671.db2.gz LRGDKRPYXXSIDJ-UHFFFAOYSA-N 0 1 211.224 2.029 50 30 BEEAMN CN(C)CCO/N=C1\CCCc2sccc21 ZINC000004007031 343272954 /nfs/dbraw/zinc/27/29/54/343272954.db2.gz IBKXMDBAMNKZAS-ACCUITESSA-N 0 1 238.356 2.367 50 30 BEEAMN C[C@H](C#N)Sc1nc(C2CCCC2)n[nH]1 ZINC000012103900 347584182 /nfs/dbraw/zinc/58/41/82/347584182.db2.gz YMTKVILCZZICPG-SSDOTTSWSA-N 0 1 222.317 2.466 50 30 BEEAMN CCCC[C@H](CC)CC(=O)C(C#N)C(=O)NC ZINC000076016967 362950945 /nfs/dbraw/zinc/95/09/45/362950945.db2.gz ZIHGGMPIJINUGM-WDEREUQCSA-N 0 1 238.331 2.048 50 30 BEEAMN CN(C)CC#Cc1ccc(-c2cc[nH]n2)s1 ZINC000020443446 187545187 /nfs/dbraw/zinc/54/51/87/187545187.db2.gz RKDJGESMVHUOPL-UHFFFAOYSA-N 0 1 231.324 2.051 50 30 BEEAMN C#CC[N@H+]1CCC[C@H]1c1cccc2c1OCCO2 ZINC000066900063 188051273 /nfs/dbraw/zinc/05/12/73/188051273.db2.gz UFTFEFIMPTVQIH-ZDUSSCGKSA-N 0 1 243.306 2.228 50 30 BEEAMN C#CCN1CCC[C@H]1c1cccc2c1OCCO2 ZINC000066900063 188051274 /nfs/dbraw/zinc/05/12/74/188051274.db2.gz UFTFEFIMPTVQIH-ZDUSSCGKSA-N 0 1 243.306 2.228 50 30 BEEAMN CC1=NNC(=O)C1=NNc1ccc(C)cc1 ZINC000004301813 188277093 /nfs/dbraw/zinc/27/70/93/188277093.db2.gz WCICUKIGRVGDHU-UHFFFAOYSA-N 0 1 216.244 2.109 50 30 BEEAMN CC(C)(C)[C@@](C)(O)C#CCN1CCCCC1 ZINC000000296018 188407253 /nfs/dbraw/zinc/40/72/53/188407253.db2.gz NDHPXRNUMRFRRQ-AWEZNQCLSA-N 0 1 223.360 2.273 50 30 BEEAMN Fc1ccccc1C[C@H]1N2CCC(CC2)[C@]12CO2 ZINC000001406659 181014387 /nfs/dbraw/zinc/01/43/87/181014387.db2.gz AYSSNEXAHXRWHG-HUUCEWRRSA-N 0 1 247.313 2.231 50 30 BEEAMN N#CCC(=O)c1ccc(Br)o1 ZINC000019481556 181034097 /nfs/dbraw/zinc/03/40/97/181034097.db2.gz RMAUXNHDKNKARN-UHFFFAOYSA-N 0 1 214.018 2.138 50 30 BEEAMN N#Cc1ccc(-c2ccc(F)cc2)[nH]c1=O ZINC000011902820 181095532 /nfs/dbraw/zinc/09/55/32/181095532.db2.gz PYJGVVJYSZCUCO-UHFFFAOYSA-N 0 1 214.199 2.053 50 30 BEEAMN Cc1cc(-c2ccc(F)cc2)[nH]c(=O)c1C#N ZINC000002521037 363960648 /nfs/dbraw/zinc/96/06/48/363960648.db2.gz IXTCNJCPCQHFLF-UHFFFAOYSA-N 0 1 228.226 2.361 50 30 BEEAMN OCC/N=C/c1cc(Cl)cc(Cl)c1O ZINC000004377276 183034994 /nfs/dbraw/zinc/03/49/94/183034994.db2.gz OLDVOTBHVUKWIT-LFYBBSHMSA-N 0 1 234.082 2.110 50 30 BEEAMN C[C@](O)(C#CCN1CCCCC1)c1ccccc1 ZINC000000208741 383905027 /nfs/dbraw/zinc/90/50/27/383905027.db2.gz WAJPECDPEBOUBJ-INIZCTEOSA-N 0 1 243.350 2.383 50 30 BEEAMN O=C[C@@H]1CCC[N@@H+](Cc2ccccc2)CC1 ZINC000038478290 384082830 /nfs/dbraw/zinc/08/28/30/384082830.db2.gz ZXLSORCCVKGQBQ-CQSZACIVSA-N 0 1 217.312 2.488 50 30 BEEAMN C=C(Cl)CN(CCC(=O)OC)C(C)C ZINC000071904926 384144632 /nfs/dbraw/zinc/14/46/32/384144632.db2.gz LSDNZMXTFOBRFE-UHFFFAOYSA-N 0 1 219.712 2.012 50 30 BEEAMN C#CCN1CCC[C@H]1c1ccc(OC)c(OC)c1 ZINC000032928720 384478473 /nfs/dbraw/zinc/47/84/73/384478473.db2.gz YAUJNIPGWIZCCS-ZDUSSCGKSA-N 0 1 245.322 2.474 50 30 BEEAMN CC1(C)CCCC2=C1C[C@@H]1C(=O)N(O)C(=O)[C@@H]1C2 ZINC000100479810 384643548 /nfs/dbraw/zinc/64/35/48/384643548.db2.gz VCZDSIYBQKXBQV-ZJUUUORDSA-N 0 1 249.310 2.277 50 30 BEEAMN C=CCOc1ccccc1C[N@@H+](CC)CC(=O)[O-] ZINC000055308071 386160134 /nfs/dbraw/zinc/16/01/34/386160134.db2.gz LSBVTWAZQVETDG-UHFFFAOYSA-N 0 1 249.310 2.158 50 30 BEEAMN N#CCCCN[C@@H](c1nccs1)C1CC1 ZINC000185426734 386434079 /nfs/dbraw/zinc/43/40/79/386434079.db2.gz HVDLRDFRZZAHQF-SNVBAGLBSA-N 0 1 221.329 2.488 50 30 BEEAMN C=C(C)C[C@H]1CC[C@H](C(=O)OCC)C1=O ZINC000043199009 387510762 /nfs/dbraw/zinc/51/07/62/387510762.db2.gz BIKLCFWNNNNIID-ZJUUUORDSA-N 0 1 210.273 2.111 50 30 BEEAMN CN(CCCC#N)C[C@@H]1COc2ccccc2O1 ZINC000096905398 388827385 /nfs/dbraw/zinc/82/73/85/388827385.db2.gz IWNDWFDASAWHPX-GFCCVEGCSA-N 0 1 246.310 2.062 50 30 BEEAMN C#CCN(C)[C@H](C)c1ccccc1OC ZINC000051879582 166160680 /nfs/dbraw/zinc/16/06/80/166160680.db2.gz FLMGALROPFEEKB-LLVKDONJSA-N 0 1 203.285 2.321 50 30 BEEAMN C#CCN(CC(=O)C(C)(C)C)C(C)(C)C ZINC000054954725 166163404 /nfs/dbraw/zinc/16/34/04/166163404.db2.gz UKVFLLQJQNHSQW-UHFFFAOYSA-N 0 1 209.333 2.335 50 30 BEEAMN C=CCN(C)C(=O)c1cc(-c2ccccc2)[nH]n1 ZINC000067974183 166321248 /nfs/dbraw/zinc/32/12/48/166321248.db2.gz DSQHAJBMAWYGCI-UHFFFAOYSA-N 0 1 241.294 2.335 50 30 BEEAMN CON=C([O-])[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000049478397 411237921 /nfs/dbraw/zinc/23/79/21/411237921.db2.gz NXNJFACNMCLURA-GFCCVEGCSA-N 0 1 234.299 2.169 50 30 BEEAMN CO[N-]C(=O)[C@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000049478397 411237927 /nfs/dbraw/zinc/23/79/27/411237927.db2.gz NXNJFACNMCLURA-GFCCVEGCSA-N 0 1 234.299 2.169 50 30 BEEAMN CO[N-]C(=O)[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000049478397 411237931 /nfs/dbraw/zinc/23/79/31/411237931.db2.gz NXNJFACNMCLURA-GFCCVEGCSA-N 0 1 234.299 2.169 50 30 BEEAMN CCc1sc(NC(=N)N)nc1-c1ccccc1 ZINC000048433680 172129302 /nfs/dbraw/zinc/12/93/02/172129302.db2.gz PRKXWZRKTMLFMB-UHFFFAOYSA-N 0 1 246.339 2.277 50 30 BEEAMN CN(C)/C=C\c1c(C#N)c(=O)oc2ccccc12 ZINC000033295380 172352716 /nfs/dbraw/zinc/35/27/16/172352716.db2.gz SBSNFPPMACYWTG-FPLPWBNLSA-N 0 1 240.262 2.197 50 30 BEEAMN COc1cnccc1[C@@H](C)NCCCC#N ZINC000187107351 524933893 /nfs/dbraw/zinc/93/38/93/524933893.db2.gz UCGQZFZBFSOXNT-SNVBAGLBSA-N 0 1 219.288 2.045 50 30 BEEAMN C=CCOc1cc(C=O)cc(OCC)c1O ZINC000098087287 592493263 /nfs/dbraw/zinc/49/32/63/592493263.db2.gz ZJEYPRYIUBXZPF-UHFFFAOYSA-N 0 1 222.240 2.168 50 30 BEEAMN C=CCC(C)(C)CN(C)Cc1ncc[nH]1 ZINC000067759052 711797150 /nfs/dbraw/zinc/79/71/50/711797150.db2.gz LXKQBECHBZFQAF-UHFFFAOYSA-N 0 1 207.321 2.444 50 30 BEEAMN CCN(CC)C(N)=C(C#N)N=Nc1ccccc1 ZINC000000494024 346871135 /nfs/dbraw/zinc/87/11/35/346871135.db2.gz XHKGNGBBOJVQME-FWILJLHHSA-N 0 1 243.314 2.297 50 30 BEEAMN C#CCN1CCCC[C@@H]1c1cccnc1 ZINC000061991201 398345250 /nfs/dbraw/zinc/34/52/50/398345250.db2.gz KYMRYIRSWDUKBO-CYBMUJFWSA-N 0 1 200.285 2.242 50 30 biogenic BEEAMN CC(C)(C)c1n[nH]c(SCCCC#N)n1 ZINC000023008002 187255381 /nfs/dbraw/zinc/25/53/81/187255381.db2.gz HVGPXHSAAPSVLC-UHFFFAOYSA-N 0 1 224.333 2.498 50 30 BEEAMN CC(C)(C)c1nc(SCCCC#N)n[nH]1 ZINC000023008002 187255382 /nfs/dbraw/zinc/25/53/82/187255382.db2.gz HVGPXHSAAPSVLC-UHFFFAOYSA-N 0 1 224.333 2.498 50 30 BEEAMN CC(C)C(O)(C#CCN1CCCC1)C(C)C ZINC000004807757 344268319 /nfs/dbraw/zinc/26/83/19/344268319.db2.gz GVMWHINZEJCFQM-UHFFFAOYSA-N 0 1 223.360 2.129 50 30 BEEAMN C[C@@H](C#N)Sc1nc(C2CCCC2)n[nH]1 ZINC000012103901 347584331 /nfs/dbraw/zinc/58/43/31/347584331.db2.gz YMTKVILCZZICPG-ZETCQYMHSA-N 0 1 222.317 2.466 50 30 BEEAMN C=CCN(CC1CC1)C(=O)[C@@H](N)c1ccccc1 ZINC000195554751 347639644 /nfs/dbraw/zinc/63/96/44/347639644.db2.gz YHMRXEDEXLIMQO-AWEZNQCLSA-N 0 1 244.338 2.111 50 30 BEEAMN C=CCN1CCN(Cc2cccs2)CC1 ZINC000060942550 166355909 /nfs/dbraw/zinc/35/59/09/166355909.db2.gz SUDAFDXBILWUDX-UHFFFAOYSA-N 0 1 222.357 2.052 50 30 BEEAMN N#Cc1c(N)[nH]nc1Nc1ccc(Cl)cc1 ZINC000007699139 181078336 /nfs/dbraw/zinc/07/83/36/181078336.db2.gz VFOAXEJUBSLWIS-UHFFFAOYSA-N 0 1 233.662 2.261 50 30 BEEAMN N#Cc1ccc2nc(-c3ccncc3)[nH]c2c1 ZINC000075934891 181133402 /nfs/dbraw/zinc/13/34/02/181133402.db2.gz YVSAFCCYZKPWGE-UHFFFAOYSA-N 0 1 220.235 2.497 50 30 BEEAMN CCCc1nnc(SCCCC#N)[nH]1 ZINC000023007868 358435763 /nfs/dbraw/zinc/43/57/63/358435763.db2.gz NGSNZGVUTDKZOH-UHFFFAOYSA-N 0 1 210.306 2.153 50 30 BEEAMN CCCc1n[nH]c(SCCCC#N)n1 ZINC000023007868 358435767 /nfs/dbraw/zinc/43/57/67/358435767.db2.gz NGSNZGVUTDKZOH-UHFFFAOYSA-N 0 1 210.306 2.153 50 30 BEEAMN C[C@@H](C#N)Sc1nnc(C(C)(C)C)[nH]1 ZINC000036398421 361084588 /nfs/dbraw/zinc/08/45/88/361084588.db2.gz MIHHXUKBAMGBPW-LURJTMIESA-N 0 1 210.306 2.106 50 30 BEEAMN Cc1c(/C=C\C(=O)c2ccccc2O)cnn1C ZINC000033248934 384190744 /nfs/dbraw/zinc/19/07/44/384190744.db2.gz IDOQJONLXBRNRW-FPLPWBNLSA-N 0 1 242.278 2.330 50 30 BEEAMN C=CCOc1cc(OC)cc(OC)c1/C=N/O ZINC000100335368 384633619 /nfs/dbraw/zinc/63/36/19/384633619.db2.gz KBBQCVXDZYOHML-MDWZMJQESA-N 0 1 237.255 2.077 50 30 BEEAMN CC1(C)CCCC2=C1C[C@H]1C(=O)N(O)C(=O)[C@@H]1C2 ZINC000100479802 384642572 /nfs/dbraw/zinc/64/25/72/384642572.db2.gz VCZDSIYBQKXBQV-NXEZZACHSA-N 0 1 249.310 2.277 50 30 BEEAMN C=C(C)CN1CCNC(=O)C[C@H]1c1ccccc1 ZINC000089914046 387188290 /nfs/dbraw/zinc/18/82/90/387188290.db2.gz DNHZSLPMBOKVIP-AWEZNQCLSA-N 0 1 244.338 2.126 50 30 BEEAMN CCOc1cc(C#N)cc(Br)c1O ZINC000002573236 388345507 /nfs/dbraw/zinc/34/55/07/388345507.db2.gz LJCGZWYWRSRSMU-UHFFFAOYSA-N 0 1 242.072 2.425 50 30 BEEAMN N#Cc1cc(F)ccc1CSc1cn[nH]n1 ZINC000089768451 388366900 /nfs/dbraw/zinc/36/69/00/388366900.db2.gz WILSWNFLOOWKCU-UHFFFAOYSA-N 0 1 234.259 2.108 50 30 BEEAMN Cn1cccc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000254823715 388370563 /nfs/dbraw/zinc/37/05/63/388370563.db2.gz XERRYYRNPHCFSV-UHFFFAOYSA-N 0 1 239.282 2.347 50 30 BEEAMN C=C(C)CN1CCN(c2ccccc2)CC1 ZINC000039987660 132223605 /nfs/dbraw/zinc/22/36/05/132223605.db2.gz ISSRVLXLDPLNGC-UHFFFAOYSA-N 0 1 216.328 2.385 50 30 BEEAMN C=CCCC(=O)Nc1cc(C#N)ccc1O ZINC000096450059 398079403 /nfs/dbraw/zinc/07/94/03/398079403.db2.gz WXAKZQAFWZRLBQ-UHFFFAOYSA-N 0 1 216.240 2.169 50 30 BEEAMN C#CCOc1ccccc1CN(C)CCCC#N ZINC000069976967 166200530 /nfs/dbraw/zinc/20/05/30/166200530.db2.gz YYWIEIUXSLCUQU-UHFFFAOYSA-N 0 1 242.322 2.434 50 30 BEEAMN CCc1[nH]nc2c1C(=NO)CC(C)(C)C2 ZINC000100319810 171938106 /nfs/dbraw/zinc/93/81/06/171938106.db2.gz KAFSCBQLGNQSIH-ZROIWOOFSA-N 0 1 207.277 2.123 50 30 BEEAMN C[C@H](O)C1CCN(Cc2ccccc2C#N)CC1 ZINC000065288559 176948405 /nfs/dbraw/zinc/94/84/05/176948405.db2.gz BHRSGQFSQOYBID-LBPRGKRZSA-N 0 1 244.338 2.151 50 30 BEEAMN Cc1c(/C=C/C(=O)c2ccccc2O)cnn1C ZINC000004349825 177553939 /nfs/dbraw/zinc/55/39/39/177553939.db2.gz IDOQJONLXBRNRW-BQYQJAHWSA-N 0 1 242.278 2.330 50 30 BEEAMN CCO/N=C1/CC(C)(C)Cc2[nH]nc(C)c21 ZINC000016134144 642963103 /nfs/dbraw/zinc/96/31/03/642963103.db2.gz UFNZFZWYLBUWMM-GDNBJRDFSA-N 0 1 221.304 2.431 50 30 BEEAMN Cc1ccc(-n2nc3c(n2)/C(=N/O)CCC3)cc1 ZINC000000477566 178348845 /nfs/dbraw/zinc/34/88/45/178348845.db2.gz CNLIQRBIZCQOLA-FOWTUZBSSA-N 0 1 242.282 2.090 50 30 BEEAMN C=CCn1c(=O)c2ccsc2[nH]c1=S ZINC000006456686 342778313 /nfs/dbraw/zinc/77/83/13/342778313.db2.gz CBGGZFBMKNURDF-UHFFFAOYSA-N 0 1 224.310 2.307 50 30 BEEAMN CC(C)(C)C(=N/N)/C(=N\O)c1ccccc1 ZINC000004795689 187247455 /nfs/dbraw/zinc/24/74/55/187247455.db2.gz VYXQPKMRHYZKIT-ZSCLYWQPSA-N 0 1 219.288 2.226 50 30 BEEAMN C[C@H]1CC(=O)C=C(NNc2ccccc2)C1 ZINC000005211399 187247805 /nfs/dbraw/zinc/24/78/05/187247805.db2.gz GEVSPVACZBEYCI-SNVBAGLBSA-N 0 1 216.284 2.486 50 30 BEEAMN CC(C)/C(=N\O)c1ccc([N+](=O)[O-])cc1 ZINC000013466734 187251185 /nfs/dbraw/zinc/25/11/85/187251185.db2.gz DPGZWZHZTUCCHN-ZHACJKMWSA-N 0 1 208.217 2.429 50 30 BEEAMN CC(=NN)C1Sc2ccccc2C1=O ZINC000004759720 187337210 /nfs/dbraw/zinc/33/72/10/187337210.db2.gz CQTJANRVZZKVJH-SDQBBNPISA-N 0 1 206.270 2.290 50 30 BEEAMN C=C(Cl)CN1CCCC[C@@H]1[C@@H](O)CC ZINC000076325387 187261968 /nfs/dbraw/zinc/26/19/68/187261968.db2.gz SEAKPTHNCAOOEA-MNOVXSKESA-N 0 1 217.740 2.364 50 30 BEEAMN O=[N+]([O-])c1ccc(CN=Nc2ccccn2)cc1 ZINC000004737979 344151964 /nfs/dbraw/zinc/15/19/64/344151964.db2.gz KQNUITZVZGJQLS-NTEUORMPSA-N 0 1 242.238 2.436 50 30 BEEAMN O=[N+]([O-])c1ccccc1NN=Cc1cccnc1 ZINC000252462310 345522835 /nfs/dbraw/zinc/52/28/35/345522835.db2.gz RKFPOAGAQOLQAF-UHFFFAOYSA-N 0 1 242.238 2.436 50 30 BEEAMN CC(C)/C(=N/O)c1ccc([N+](=O)[O-])cc1 ZINC000100210247 191062368 /nfs/dbraw/zinc/06/23/68/191062368.db2.gz DPGZWZHZTUCCHN-KHPPLWFESA-N 0 1 208.217 2.429 50 30 BEEAMN C=CCc1c(O)c(C(C)=O)cc(C(C)=O)c1O ZINC000000157787 191107898 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