smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C[C@H](C(=O)[O-])[C@H](C)C(=O)O)c1 ZINC000005007695 179105069 /nfs/dbraw/zinc/10/50/69/179105069.db2.gz INWOKZOLKGYIQG-ONGXEEELSA-N -1 2 236.267 1.959 10 0 BDAELM Cc1ccccc1[C@@](C)(CC(=O)O)C(=O)[O-] ZINC000259695071 538826931 /nfs/dbraw/zinc/82/69/31/538826931.db2.gz VRJZEWBYOZADQG-GFCCVEGCSA-N -1 2 222.240 1.812 10 0 BDAELM CC(C)[C@H](C(=O)[O-])[C@@H](C(=O)O)C(C)C ZINC000062720753 385184676 /nfs/dbraw/zinc/18/46/76/385184676.db2.gz HSCLUIKEZDGKBP-YUMQZZPRSA-N -1 2 202.250 1.700 10 0 BDAELM O=C([O-])Cn1[nH]c(-c2ccc(F)cc2)cc1=O ZINC000067341012 388406215 /nfs/dbraw/zinc/40/62/15/388406215.db2.gz KBCOSMJKVYDSFT-UHFFFAOYSA-N -1 2 236.202 1.067 10 0 BDAELM C[C@@H]1CCCC[C@]1(CC(=O)O)C(=O)[O-] ZINC000075601547 176090238 /nfs/dbraw/zinc/09/02/38/176090238.db2.gz BAZDXKXWSWZAAX-GMSGAONNSA-N -1 2 200.234 1.742 10 0 BDAELM COc1ccc(Cl)c([P@@](=O)([O-])O)c1 ZINC000584624630 358293105 /nfs/dbraw/zinc/29/31/05/358293105.db2.gz UTXZAQWPGJXZNH-UHFFFAOYSA-N -1 2 222.564 1.152 10 0 BDAELM COc1ccc(Cl)c([P@](=O)([O-])O)c1 ZINC000584624630 358293106 /nfs/dbraw/zinc/29/31/06/358293106.db2.gz UTXZAQWPGJXZNH-UHFFFAOYSA-N -1 2 222.564 1.152 10 0 BDAELM Cc1cc(=O)oc2c(C=O)c(O)c(C=O)c([O-])c12 ZINC000584637552 358322988 /nfs/dbraw/zinc/32/29/88/358322988.db2.gz DRJHANRTTAZXAN-UHFFFAOYSA-N -1 2 248.190 1.138 10 0 BDAELM CC[C@@H]1CC[C@H]([C@H](CC(=O)O)C(=O)[O-])C1 ZINC000257354162 345774470 /nfs/dbraw/zinc/77/44/70/345774470.db2.gz WAKRMWHPHQARDY-VGMNWLOBSA-N -1 2 214.261 1.988 10 0 BDAELM O=C([O-])N1CCCC[C@H](c2cnn[nH]2)C1 ZINC000616627196 351107530 /nfs/dbraw/zinc/10/75/30/351107530.db2.gz DBOYDUZBLSPLHY-ZETCQYMHSA-N -1 2 210.237 1.052 10 0 BDAELM C[C@@H]1CCCC[C@@]1(CC(=O)O)C(=O)[O-] ZINC000075601545 176083560 /nfs/dbraw/zinc/08/35/60/176083560.db2.gz BAZDXKXWSWZAAX-XCBNKYQSSA-N -1 2 200.234 1.742 10 0 BDAELM Cc1ncsc1CCO[P@@](=O)([O-])O ZINC000001529922 180310362 /nfs/dbraw/zinc/31/03/62/180310362.db2.gz OCYMERZCMYJQQO-UHFFFAOYSA-N -1 2 223.190 1.103 10 0 in-vivo,metabolite BDAELM Cc1ncsc1CCO[P@](=O)([O-])O ZINC000001529922 180310364 /nfs/dbraw/zinc/31/03/64/180310364.db2.gz OCYMERZCMYJQQO-UHFFFAOYSA-N -1 2 223.190 1.103 10 0 in-vivo,metabolite BDAELM CCC(C(=O)[O-])(C(=O)O)C1CCCC1 ZINC000080222702 538111948 /nfs/dbraw/zinc/11/19/48/538111948.db2.gz XYKVWEMFIKJPSQ-UHFFFAOYSA-N -1 2 200.234 1.742 10 0 BDAELM CC(CCc1ccccc1)(C(=O)[O-])C(=O)O ZINC000001764739 358447534 /nfs/dbraw/zinc/44/75/34/358447534.db2.gz OLXGONJGVSASEW-UHFFFAOYSA-N -1 2 222.240 1.795 10 0 BDAELM CCC(C(=O)[O-])(C(=O)O)c1cccc(C)c1 ZINC000139940761 541502381 /nfs/dbraw/zinc/50/23/81/541502381.db2.gz FBUCVGFOSUMVRP-UHFFFAOYSA-N -1 2 222.240 1.812 10 0 BDAELM O=C([O-])C1(C(=O)O)CC2(CC(F)C2)C1 ZINC000606304239 398002888 /nfs/dbraw/zinc/00/28/88/398002888.db2.gz SWAVRKBOSMKUGM-UHFFFAOYSA-N -1 2 202.181 1.054 10 0 BDAELM CCc1[nH+]cc(C(=O)[O-])c(CC)c1C(=O)[O-] ZINC000086865017 172016074 /nfs/dbraw/zinc/01/60/74/172016074.db2.gz SIBZNWFOTXVMDS-UHFFFAOYSA-N -1 2 223.228 1.603 10 0 BDAELM COc1ccc(CC(C)(C(=O)[O-])C(=O)O)cc1 ZINC000057529217 175087312 /nfs/dbraw/zinc/08/73/12/175087312.db2.gz XEELMPFLLXXULK-UHFFFAOYSA-N -1 2 238.239 1.413 10 0 BDAELM CC[C@@H]1CC[C@@H]([C@H](CC(=O)O)C(=O)[O-])C1 ZINC000257354161 345774444 /nfs/dbraw/zinc/77/44/44/345774444.db2.gz WAKRMWHPHQARDY-HLTSFMKQSA-N -1 2 214.261 1.988 10 0 BDAELM CC1=C(C)C[C@](C)(C(=O)[O-])[C@@H](C(=O)O)C1 ZINC000075621465 168086265 /nfs/dbraw/zinc/08/62/65/168086265.db2.gz HVNIQRBUVMQLPV-KCJUWKMLSA-N -1 2 212.245 1.908 10 0 BDAELM Cc1cccc(C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O)c1 ZINC000005007690 187247673 /nfs/dbraw/zinc/24/76/73/187247673.db2.gz INWOKZOLKGYIQG-MWLCHTKSSA-N -1 2 236.267 1.959 10 0 BDAELM Cc1cccc(CC(C(=O)[O-])C(=O)O)c1 ZINC000002505288 179053067 /nfs/dbraw/zinc/05/30/67/179053067.db2.gz XVZRMTQMSRECHB-UHFFFAOYSA-N -1 2 208.213 1.323 10 0 BDAELM O=C([O-])C(C(=O)O)C1C2CC3CC(C2)CC1C3 ZINC000036377985 187259404 /nfs/dbraw/zinc/25/94/04/187259404.db2.gz XUQWGDVQKRXMKE-UHFFFAOYSA-N -1 2 238.283 1.844 10 0 BDAELM O=C([O-])CN1N=C(c2cccs2)CC1=O ZINC000409440592 343852932 /nfs/dbraw/zinc/85/29/32/343852932.db2.gz UPJVRCIJBNQGPT-UHFFFAOYSA-N -1 2 224.241 1.402 10 0 BDAELM CCCC(CCC)[C@](O)(CC(=O)O)C(=O)[O-] ZINC000725260510 538082693 /nfs/dbraw/zinc/08/26/93/538082693.db2.gz VLJZOAPHJKSBDA-LLVKDONJSA-N -1 2 232.276 1.493 10 0 BDAELM O=C([O-])c1cc(C(F)(F)F)c([O-])c[nH+]1 ZINC000307021767 353050277 /nfs/dbraw/zinc/05/02/77/353050277.db2.gz CIFIMTUVMPTAQA-UHFFFAOYSA-N -1 2 207.107 1.504 10 0 BDAELM Cc1ccc(C[C@H](C(=O)[O-])[C@H](C)C(=O)O)cc1 ZINC000005165943 342759540 /nfs/dbraw/zinc/75/95/40/342759540.db2.gz XPZZWGCWZIXAAQ-ONGXEEELSA-N -1 2 236.267 1.959 10 0 BDAELM CC1(C)CC(=O)C[C@H](C(C(=O)[O-])C(=O)O)C1 ZINC000584621535 358289277 /nfs/dbraw/zinc/28/92/77/358289277.db2.gz VUIWVMVPXWBRPB-LURJTMIESA-N -1 2 228.244 1.167 10 0 BDAELM CC1=C(C)C[C@@](C)(C(=O)[O-])[C@H](C(=O)O)C1 ZINC000075621458 168087224 /nfs/dbraw/zinc/08/72/24/168087224.db2.gz HVNIQRBUVMQLPV-GZMMTYOYSA-N -1 2 212.245 1.908 10 0 BDAELM Nc1c([O-])c2ccc(O)c(Cl)c2oc1=O ZINC000006524911 560206120 /nfs/dbraw/zinc/20/61/20/560206120.db2.gz IUKNBHUPGHNINH-UHFFFAOYSA-N -1 2 227.603 1.440 10 0 in-vitro BDAELM C#CC[C@@H](c1ccccc1)C(C(=O)[O-])C(=O)O ZINC000196030001 384668091 /nfs/dbraw/zinc/66/80/91/384668091.db2.gz YGRHPQBMYXSWPB-JTQLQIEISA-N -1 2 232.235 1.579 10 0 BDAELM COc1cccc(CC(C)(C(=O)[O-])C(=O)O)c1 ZINC000057529215 175250877 /nfs/dbraw/zinc/25/08/77/175250877.db2.gz XUQKZJDLZALQRJ-UHFFFAOYSA-N -1 2 238.239 1.413 10 0 BDAELM CC[C@H]1CC[C@@H]([C@@H](CC(=O)O)C(=O)[O-])C1 ZINC000039101785 343383971 /nfs/dbraw/zinc/38/39/71/343383971.db2.gz WAKRMWHPHQARDY-DJLDLDEBSA-N -1 2 214.261 1.988 10 0 BDAELM O=c1[n-]c(C(F)(F)F)nc(O)c1CCF ZINC000606302857 351556761 /nfs/dbraw/zinc/55/67/61/351556761.db2.gz ABJKUCQWYPBYLY-UHFFFAOYSA-N -1 2 226.129 1.419 10 0 BDAELM O=C([O-])[C@@H](O)c1ccc(Cl)c(O)c1Cl ZINC000307339405 372112933 /nfs/dbraw/zinc/11/29/33/372112933.db2.gz IGRSGKLKOKQSTO-LURJTMIESA-N -1 2 237.038 1.817 10 0 BDAELM CCCC(C(=O)[O-])(C(=O)O)c1ccccc1 ZINC000139902386 538950837 /nfs/dbraw/zinc/95/08/37/538950837.db2.gz OBOGEABBZDRUAH-UHFFFAOYSA-N -1 2 222.240 1.894 10 0 BDAELM CC(C)[N@H+]1CC[C@@H](NC(=O)C(F)(F)F)C1 ZINC000165187025 342880789 /nfs/dbraw/zinc/88/07/89/342880789.db2.gz NPVZXBAJIVOKIP-SSDOTTSWSA-N -1 2 224.226 1.148 10 0 BDAELM CCc1cc(Cl)nc([P@@](=O)([O-])O)c1CC ZINC000584602794 358260576 /nfs/dbraw/zinc/26/05/76/358260576.db2.gz ZTRVGSMVYDCPDO-UHFFFAOYSA-N -1 2 249.634 1.663 10 0 BDAELM CCc1cc(Cl)nc([P@](=O)([O-])O)c1CC ZINC000584602794 358260578 /nfs/dbraw/zinc/26/05/78/358260578.db2.gz ZTRVGSMVYDCPDO-UHFFFAOYSA-N -1 2 249.634 1.663 10 0 BDAELM O=C(O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000038436793 368326773 /nfs/dbraw/zinc/32/67/73/368326773.db2.gz SJKXNHTVHUHAOG-QMMMGPOBSA-N -1 2 247.250 1.886 10 0 BDAELM CC(C(=O)[O-])(C(=O)O)C1CCCCC1 ZINC000004831064 384357192 /nfs/dbraw/zinc/35/71/92/384357192.db2.gz HJIYLCWBQJVJHU-UHFFFAOYSA-N -1 2 200.234 1.742 10 0 BDAELM COc1cncc(NC(=S)[S-])c1 ZINC000039117509 175386437 /nfs/dbraw/zinc/38/64/37/175386437.db2.gz PQGSFIOSGUFIJL-UHFFFAOYSA-N -1 2 200.288 1.717 10 0 BDAELM C[C@@H](c1ccccc1)[C@H]([NH3+])c1nn[nH]n1 ZINC000041046533 176023337 /nfs/dbraw/zinc/02/33/37/176023337.db2.gz HMRALZWAXGNQKU-CBAPKCEASA-N -1 2 203.249 1.003 10 0 BDAELM C[C@H]1CCC(C(=O)[O-])(C(=O)O)C[C@@H]1C ZINC000075601542 177068999 /nfs/dbraw/zinc/06/89/99/177068999.db2.gz QFKSUEKEZXQGGY-BQBZGAKWSA-N -1 2 200.234 1.598 10 0 BDAELM CCCCCC[C@@](O)(CC(=O)O)C(=O)[O-] ZINC000725259655 582802834 /nfs/dbraw/zinc/80/28/34/582802834.db2.gz FRMCXIDOMSABGB-SNVBAGLBSA-N -1 2 218.249 1.247 10 0 BDAELM CC1=NN(c2cc(C(=O)[O-])ccn2)C(=O)C1C ZINC000146865500 342772672 /nfs/dbraw/zinc/77/26/72/342772672.db2.gz ZTSZMVPLKHSHGA-UHFFFAOYSA-N -1 2 233.227 1.288 10 0 BDAELM O=C([O-])c1ccnc(N2N=C(C3CC3)CC2=O)c1 ZINC000148178309 342788879 /nfs/dbraw/zinc/78/88/79/342788879.db2.gz WEZPYYZPYXGXHK-UHFFFAOYSA-N -1 2 245.238 1.549 10 0 BDAELM O=C([O-])c1ccnc(-n2[nH]c(C3CC3)cc2=O)c1 ZINC000148178309 342788880 /nfs/dbraw/zinc/78/88/80/342788880.db2.gz WEZPYYZPYXGXHK-UHFFFAOYSA-N -1 2 245.238 1.549 10 0 BDAELM CCC(Cc1ccccc1)(C(=O)[O-])C(=O)O ZINC000034538154 346903505 /nfs/dbraw/zinc/90/35/05/346903505.db2.gz ZXABGPBQPJYBSJ-UHFFFAOYSA-N -1 2 222.240 1.795 10 0 BDAELM CC1(C)CCC(=O)C[C@H]1C(C(=O)[O-])C(=O)O ZINC000584621347 358288430 /nfs/dbraw/zinc/28/84/30/358288430.db2.gz DDFAWPGUARYSOC-ZETCQYMHSA-N -1 2 228.244 1.167 10 0 BDAELM C[C@@H]1CC(C(=O)[O-])(C(=O)O)CC[C@@H]1C ZINC000075601544 177068801 /nfs/dbraw/zinc/06/88/01/177068801.db2.gz QFKSUEKEZXQGGY-NKWVEPMBSA-N -1 2 200.234 1.598 10 0 BDAELM O=C([O-])C(=O)Cc1cc(Cl)c(O)c(Cl)c1 ZINC000001529921 560181192 /nfs/dbraw/zinc/18/11/92/560181192.db2.gz NPVWMTXVBADMFC-UHFFFAOYSA-N -1 2 249.049 1.895 10 0 in-vitro BDAELM Cc1ccc([C@@H](CC(=O)O)C(=O)[O-])cc1C ZINC000082538878 537806590 /nfs/dbraw/zinc/80/65/90/537806590.db2.gz SAGQMMVLQBJKSK-SNVBAGLBSA-N -1 2 222.240 1.946 10 0 BDAELM COc1ccccc1CC(C)(C(=O)[O-])C(=O)O ZINC000057529212 175321221 /nfs/dbraw/zinc/32/12/21/175321221.db2.gz VYSOHVCMZHGDEE-UHFFFAOYSA-N -1 2 238.239 1.413 10 0 BDAELM O=C([O-])/C=C/c1cccc(O)c1[N+](=O)[O-] ZINC000308696104 342862390 /nfs/dbraw/zinc/86/23/90/342862390.db2.gz KPEVAUBBMZGTNM-SNAWJCMRSA-N -1 2 209.157 1.398 10 0 BDAELM CCOc1cc(N)c(S)cc1C(=O)[O-] ZINC000039100002 343383555 /nfs/dbraw/zinc/38/35/55/343383555.db2.gz ZBQOEUYXJWOURX-UHFFFAOYSA-N -1 2 213.258 1.654 10 0 BDAELM CCc1cccc([C@@H](CC(=O)O)C(=O)[O-])c1 ZINC000675052688 537859227 /nfs/dbraw/zinc/85/92/27/537859227.db2.gz COINPCCZMWSLHQ-SNVBAGLBSA-N -1 2 222.240 1.892 10 0 BDAELM O=C([O-])c1[nH+]ccc(OC2CC2)c1C(=O)[O-] ZINC000095735365 188146393 /nfs/dbraw/zinc/14/63/93/188146393.db2.gz PSURKSVESCGYLN-UHFFFAOYSA-N -1 2 223.184 1.019 10 0 BDAELM O=c1cc(O)nc(C(Cl)(Cl)Cl)[n-]1 ZINC000118070962 541316762 /nfs/dbraw/zinc/31/67/62/541316762.db2.gz ABGRUNQFZVWESH-UHFFFAOYSA-N -1 2 229.450 1.715 10 0 BDAELM O=C([O-])[C@H](O)c1ccc(Cl)c(O)c1Cl ZINC000307339406 372112670 /nfs/dbraw/zinc/11/26/70/372112670.db2.gz IGRSGKLKOKQSTO-ZCFIWIBFSA-N -1 2 237.038 1.817 10 0 BDAELM C[C@@H]1C[C@@H]1NC(=O)c1cccc2[nH]nnc21 ZINC000183555904 538966891 /nfs/dbraw/zinc/96/68/91/538966891.db2.gz VAUVCBWDOQOFNA-MUWHJKNJSA-N -1 2 216.244 1.096 10 0 BDAELM Cc1ccc(C)c([C@H](CC(=O)O)C(=O)[O-])c1 ZINC000057952152 539013603 /nfs/dbraw/zinc/01/36/03/539013603.db2.gz MYJDFYUMHGMXHX-JTQLQIEISA-N -1 2 222.240 1.946 10 0 BDAELM CCCCCC[C@](O)(CC(=O)O)C(=O)[O-] ZINC000725259654 582802586 /nfs/dbraw/zinc/80/25/86/582802586.db2.gz FRMCXIDOMSABGB-JTQLQIEISA-N -1 2 218.249 1.247 10 0 BDAELM CCCCOc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1 ZINC000035653847 343301223 /nfs/dbraw/zinc/30/12/23/343301223.db2.gz KUUDOGYXZGMCRZ-UHFFFAOYSA-N -1 2 239.227 1.657 10 0 BDAELM O=C([O-])CN1N=C(c2ccsc2)CC1=O ZINC000409439355 343846816 /nfs/dbraw/zinc/84/68/16/343846816.db2.gz OYWSSIARCSVRIA-UHFFFAOYSA-N -1 2 224.241 1.402 10 0 BDAELM O=C([O-])Cn1[nH]c(-c2ccsc2)cc1=O ZINC000409439355 343846818 /nfs/dbraw/zinc/84/68/18/343846818.db2.gz OYWSSIARCSVRIA-UHFFFAOYSA-N -1 2 224.241 1.402 10 0 BDAELM Cc1cc([N+](=O)[O-])c(C(=O)[O-])c(F)c1O ZINC000216185689 344140383 /nfs/dbraw/zinc/14/03/83/344140383.db2.gz WMUFBXSHPHQRCT-UHFFFAOYSA-N -1 2 215.136 1.446 10 0 BDAELM N#Cc1cc(C(F)(F)F)c(O)cc1C(=O)[O-] ZINC000396150128 344623304 /nfs/dbraw/zinc/62/33/04/344623304.db2.gz AKWJUEPCBDZPSY-UHFFFAOYSA-N -1 2 231.129 1.981 10 0 BDAELM CCc1cccc([C@H](CC(=O)O)C(=O)[O-])c1 ZINC000675052686 537859749 /nfs/dbraw/zinc/85/97/49/537859749.db2.gz COINPCCZMWSLHQ-JTQLQIEISA-N -1 2 222.240 1.892 10 0 BDAELM C#CC[C@H](c1ccccc1)C(C(=O)[O-])C(=O)O ZINC000196030007 347769014 /nfs/dbraw/zinc/76/90/14/347769014.db2.gz YGRHPQBMYXSWPB-SNVBAGLBSA-N -1 2 232.235 1.579 10 0 BDAELM C=C[C@H](c1ccccc1)C(C(=O)[O-])C(=O)O ZINC000145472229 342761609 /nfs/dbraw/zinc/76/16/09/342761609.db2.gz URMLQNLBZSZPAE-SECBINFHSA-N -1 2 220.224 1.742 10 0 BDAELM Cc1ccc([C@H](CC(=O)O)C(=O)[O-])cc1C ZINC000082538880 537805192 /nfs/dbraw/zinc/80/51/92/537805192.db2.gz SAGQMMVLQBJKSK-JTQLQIEISA-N -1 2 222.240 1.946 10 0 BDAELM Cc1cccc([C@@H](CC(=O)O)C(=O)[O-])c1C ZINC000082538885 537805925 /nfs/dbraw/zinc/80/59/25/537805925.db2.gz FXBAKCUXKQSNSN-SNVBAGLBSA-N -1 2 222.240 1.946 10 0 BDAELM N#Cc1ccc(O)c(C(F)(F)F)c1C(=O)[O-] ZINC000396158810 344632057 /nfs/dbraw/zinc/63/20/57/344632057.db2.gz WABYPJGAPQAJKA-UHFFFAOYSA-N -1 2 231.129 1.981 10 0 BDAELM CCCC[C@H](C)[C@@](O)(CC(=O)O)C(=O)[O-] ZINC000725260661 538083396 /nfs/dbraw/zinc/08/33/96/538083396.db2.gz XILHJABFXBPVMV-XVKPBYJWSA-N -1 2 218.249 1.103 10 0 BDAELM CC1=NN(C(C)C)C(=O)[C@@H]1CCC(=O)[O-] ZINC000041046359 168134699 /nfs/dbraw/zinc/13/46/99/168134699.db2.gz ONWLQOWTOXCSLB-MRVPVSSYSA-N -1 2 212.249 1.094 10 0 BDAELM 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CN(C)c1ccc([C@](C)(O)C(=O)[O-])cc1 ZINC000040734234 172561221 /nfs/dbraw/zinc/56/12/21/172561221.db2.gz PXQFAELHCJJERJ-NSHDSACASA-N -1 2 209.245 1.045 10 0 BDAELM