smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc(/C(Cl)=N/[O-])c1 196028279 673972763 /nfs/dbraw/zinc/97/27/63/673972763.db2.gz MCVBSWAELGJUKG-LUAWRHEFSA-N -1 0 199.637 2.460 40 30 AEEBRM CC1(C)CC(=O)C(Cl)=C([O-])C1 4521319 571822842 /nfs/dbraw/zinc/82/28/42/571822842.db2.gz DGNMCZASYCDCQQ-UHFFFAOYSA-N -1 0 174.627 2.384 40 30 AEEBRM C[Si](C)(C)C#CC1(C(=O)[O-])CCC1 238513255 573779794 /nfs/dbraw/zinc/77/97/94/573779794.db2.gz ICEFRTMWNGJLFX-UHFFFAOYSA-N -1 0 196.322 2.122 40 30 AEEBRM CCCCCCCC(=O)CC(=O)[O-] 32838969 574414084 /nfs/dbraw/zinc/41/40/84/574414084.db2.gz YXTHWTPUTHTODU-UHFFFAOYSA-N -1 0 186.251 2.391 40 30 endogenous,in-man AEEBRM [O-]N=Cc1ccc(Cl)c(F)c1 252390978 133424346 /nfs/dbraw/zinc/42/43/46/133424346.db2.gz OMBFOEPKXLLRRV-UHFFFAOYSA-N -1 0 173.574 2.287 40 30 AEEBRM CCC(=O)/C=C\c1ccccc1O 17354510 343046440 /nfs/dbraw/zinc/04/64/40/343046440.db2.gz XBLWZVSUHRIEPQ-FPLPWBNLSA-N -1 0 176.215 2.385 40 30 AEEBRM C#CCCCCC/C=C/C(=O)[O-] 2023554 166016511 /nfs/dbraw/zinc/01/65/11/166016511.db2.gz IRVKIKPCLBHTDW-CMDGGOBGSA-N -1 0 166.220 2.211 40 30 AEEBRM C/C(=N/[O-])C(=O)c1ccc(C)cc1 12494791 166051436 /nfs/dbraw/zinc/05/14/36/166051436.db2.gz IMBLTYBXLURCBI-FLIBITNWSA-N -1 0 177.203 2.028 40 30 AEEBRM C/C(=N/[O-])C(=O)c1ccc(Cl)cc1 12495373 166051615 /nfs/dbraw/zinc/05/16/15/166051615.db2.gz OGDUXQIKSLKHFR-WDZFZDKYSA-N -1 0 197.621 2.373 40 30 AEEBRM C/C(=N/O)[C@H]1OCCc2ccccc21 104119448 166052679 /nfs/dbraw/zinc/05/26/79/166052679.db2.gz JACRXMUIKAJXPE-HQQGHWSLSA-N -1 0 191.230 2.151 40 30 AEEBRM C/C(=N/O)c1ccc(/C(C)=N\O)cc1 101671856 166052803 /nfs/dbraw/zinc/05/28/03/166052803.db2.gz ZTPGKYXCUIPQGC-OXAWKVHCSA-N -1 0 192.218 2.083 40 30 AEEBRM C/C(=N/O)c1ccc(F)cc1 100067403 166052965 /nfs/dbraw/zinc/05/29/65/166052965.db2.gz YPFOSEYKSLTSSF-POHAHGRESA-N -1 0 153.156 2.024 40 30 AEEBRM C/C(=N/O)c1ccc(/C(C)=N/O)cc1 101671853 166053793 /nfs/dbraw/zinc/05/37/93/166053793.db2.gz ZTPGKYXCUIPQGC-NTLHZVPKSA-N -1 0 192.218 2.083 40 30 AEEBRM C/C(=N/O)c1cccc2cnccc12 72207097 166053973 /nfs/dbraw/zinc/05/39/73/166053973.db2.gz LRVNMUDSZNACEM-JYRVWZFOSA-N -1 0 186.214 2.433 40 30 AEEBRM C=C(C)CC[C@H](C)C(=O)[O-] 60046668 166118061 /nfs/dbraw/zinc/11/80/61/166118061.db2.gz GCVHNHQXAQISRR-ZETCQYMHSA-N -1 0 142.198 2.063 40 30 AEEBRM C=C(F)COc1ccc(C(=O)[O-])cc1 96528114 166138752 /nfs/dbraw/zinc/13/87/52/166138752.db2.gz TXQNVRWNPLTWSG-UHFFFAOYSA-N -1 0 196.177 2.247 40 30 AEEBRM C=C(F)COc1cccc(C(=O)[O-])c1 96528116 166139063 /nfs/dbraw/zinc/13/90/63/166139063.db2.gz WPCLTIAIRKSCSV-UHFFFAOYSA-N -1 0 196.177 2.247 40 30 AEEBRM C=C(F)COc1ccccc1C(=O)[O-] 96528118 166139991 /nfs/dbraw/zinc/13/99/91/166139991.db2.gz DXGOWTMONWSAEV-UHFFFAOYSA-N -1 0 196.177 2.247 40 30 AEEBRM C=C1CC[C@](C)(C(=O)C(=O)[O-])C1(C)C 72207027 166145503 /nfs/dbraw/zinc/14/55/03/166145503.db2.gz DBPXULKZAUKSKC-LLVKDONJSA-N -1 0 196.246 2.023 40 30 AEEBRM C=C1CCC[C@@H](CC(=O)[O-])C1 217618652 166146249 /nfs/dbraw/zinc/14/62/49/166146249.db2.gz MASKCARAIVBMLX-MRVPVSSYSA-N -1 0 154.209 2.208 40 30 AEEBRM C=C1CCC[C@H](CC(=O)[O-])C1 217618729 166146683 /nfs/dbraw/zinc/14/66/83/166146683.db2.gz MASKCARAIVBMLX-QMMMGPOBSA-N -1 0 154.209 2.208 40 30 AEEBRM C=C1CC[C@@](C)(C(=O)C(=O)[O-])C1(C)C 72207026 166146690 /nfs/dbraw/zinc/14/66/90/166146690.db2.gz DBPXULKZAUKSKC-NSHDSACASA-N -1 0 196.246 2.023 40 30 AEEBRM C=C1[C@H]2CC[C@](C(=O)[O-])(C2)C1(C)C 4046558 166151546 /nfs/dbraw/zinc/15/15/46/166151546.db2.gz ZZGALJOLYVMECF-GZMMTYOYSA-N -1 0 180.247 2.454 40 30 AEEBRM C=C1[C@@H]2CC[C@@](C(=O)[O-])(C2)C1(C)C 4046560 166152017 /nfs/dbraw/zinc/15/20/17/166152017.db2.gz ZZGALJOLYVMECF-KCJUWKMLSA-N -1 0 180.247 2.454 40 30 AEEBRM C=CC/C(=C\c1ccco1)C(=O)[O-] 5046600 166161146 /nfs/dbraw/zinc/16/11/46/166161146.db2.gz FZQNMXLYXKPLDE-BQYQJAHWSA-N -1 0 178.187 2.324 40 30 AEEBRM C=CCCC[C@H](C)C(=O)[O-] 39402321 166167272 /nfs/dbraw/zinc/16/72/72/166167272.db2.gz IVIKGKAWCGPRBQ-ZETCQYMHSA-N -1 0 142.198 2.063 40 30 AEEBRM C=CCCC[C@@H](C)C(=O)[O-] 39402322 166167896 /nfs/dbraw/zinc/16/78/96/166167896.db2.gz IVIKGKAWCGPRBQ-SSDOTTSWSA-N -1 0 142.198 2.063 40 30 AEEBRM C=CCC[C@@H](CC)C(=O)[O-] 38292412 166170878 /nfs/dbraw/zinc/17/08/78/166170878.db2.gz FWUSTFBMWUQKDP-SSDOTTSWSA-N -1 0 142.198 2.063 40 30 AEEBRM C=CCC[C@H](CC)C(=O)[O-] 39115813 166170931 /nfs/dbraw/zinc/17/09/31/166170931.db2.gz FWUSTFBMWUQKDP-ZETCQYMHSA-N -1 0 142.198 2.063 40 30 AEEBRM C=CCOc1cccc(C)c1C(=O)[O-] 72226035 166196818 /nfs/dbraw/zinc/19/68/18/166196818.db2.gz HUQODTVFPONTSX-UHFFFAOYSA-N -1 0 192.214 2.258 40 30 AEEBRM C=CCOc1cc(C)cc(C(=O)[O-])c1 218310575 166196858 /nfs/dbraw/zinc/19/68/58/166196858.db2.gz RHWSMUOOAQBLAI-UHFFFAOYSA-N -1 0 192.214 2.258 40 30 AEEBRM C=CCOc1ccc(F)cc1C(=O)[O-] 82516692 166197026 /nfs/dbraw/zinc/19/70/26/166197026.db2.gz ZSWOTJIPYBQFIN-UHFFFAOYSA-N -1 0 196.177 2.089 40 30 AEEBRM C=CCOc1c(C)cccc1C(=O)[O-] 37729681 166197110 /nfs/dbraw/zinc/19/71/10/166197110.db2.gz NRWYEXJJVOZBNR-UHFFFAOYSA-N -1 0 192.214 2.258 40 30 AEEBRM C=CCOc1ccsc1C(=O)[O-] 75576508 166197220 /nfs/dbraw/zinc/19/72/20/166197220.db2.gz QLDHHRFAXIOHKH-UHFFFAOYSA-N -1 0 184.216 2.011 40 30 AEEBRM C=CCOc1csc(C(=O)[O-])c1 85656567 166199013 /nfs/dbraw/zinc/19/90/13/166199013.db2.gz RJMLDIAXZGQSGO-UHFFFAOYSA-N -1 0 184.216 2.011 40 30 AEEBRM C=CCn1cc(C(C)C)cc1C(=O)[O-] 78404818 166208163 /nfs/dbraw/zinc/20/81/63/166208163.db2.gz HYFXKACDXIJBTN-UHFFFAOYSA-N -1 0 193.246 2.496 40 30 AEEBRM C=CCn1c(C)cc(CC)c1C(=O)[O-] 78405389 166208410 /nfs/dbraw/zinc/20/84/10/166208410.db2.gz MGUJDBLQHSTRPG-UHFFFAOYSA-N -1 0 193.246 2.243 40 30 AEEBRM C=CCn1c(CCC)ccc1C(=O)[O-] 226026077 166208506 /nfs/dbraw/zinc/20/85/06/166208506.db2.gz MACKLHBREPFMEM-UHFFFAOYSA-N -1 0 193.246 2.325 40 30 AEEBRM C=C[C@@H](CCCC)C(=O)[O-] 34538956 166213105 /nfs/dbraw/zinc/21/31/05/166213105.db2.gz PYCAYRVYUMKDTD-ZETCQYMHSA-N -1 0 142.198 2.063 40 30 AEEBRM C=C[C@@H]1CCC[C@H]1CC(=O)[O-] 5377594 166215136 /nfs/dbraw/zinc/21/51/36/166215136.db2.gz DHSDKSDGRKEGOK-SFYZADRCSA-N -1 0 154.209 2.063 40 30 AEEBRM C=C[C@@H]1CCC[C@@H]1CC(=O)[O-] 5377591 166215232 /nfs/dbraw/zinc/21/52/32/166215232.db2.gz DHSDKSDGRKEGOK-HTQZYQBOSA-N -1 0 154.209 2.063 40 30 AEEBRM C=C[C@@H](Cc1ccccc1)C(=O)[O-] 75566511 166215445 /nfs/dbraw/zinc/21/54/45/166215445.db2.gz MNZZWRMTHMXOND-JTQLQIEISA-N -1 0 176.215 2.116 40 30 AEEBRM C=C[C@H](Cc1ccccc1)C(=O)[O-] 75566513 166219224 /nfs/dbraw/zinc/21/92/24/166219224.db2.gz MNZZWRMTHMXOND-SNVBAGLBSA-N -1 0 176.215 2.116 40 30 AEEBRM C=C[C@H](CCCC)C(=O)[O-] 34538955 166219683 /nfs/dbraw/zinc/21/96/83/166219683.db2.gz PYCAYRVYUMKDTD-SSDOTTSWSA-N -1 0 142.198 2.063 40 30 AEEBRM C=C[C@H]1CCC[C@@H]1CC(=O)[O-] 5377596 166220933 /nfs/dbraw/zinc/22/09/33/166220933.db2.gz DHSDKSDGRKEGOK-JGVFFNPUSA-N -1 0 154.209 2.063 40 30 AEEBRM C=C[C@H]1CCC[C@H]1CC(=O)[O-] 5377598 166221036 /nfs/dbraw/zinc/22/10/36/166221036.db2.gz DHSDKSDGRKEGOK-YUMQZZPRSA-N -1 0 154.209 2.063 40 30 AEEBRM CC([O-])=C1C(=O)CC(C)(C)CC1=S 101406372 166237252 /nfs/dbraw/zinc/23/72/52/166237252.db2.gz AJHVJPONXBTTAX-UHFFFAOYSA-N -1 0 198.287 2.148 40 30 AEEBRM CC(=O)c1cc(C#N)c(Cl)cc1[O-] 34241561 166317705 /nfs/dbraw/zinc/31/77/05/166317705.db2.gz GVOWPOBFLKWPGV-UHFFFAOYSA-N -1 0 195.605 2.120 40 30 AEEBRM CC(C)c1[n-]c(=O)c(Cl)cc1C#N 96510631 166640989 /nfs/dbraw/zinc/64/09/89/166640989.db2.gz WRFJRJPWOVAFJE-UHFFFAOYSA-N -1 0 196.637 2.436 40 30 AEEBRM CCC([O-])=C1C(=O)CC(C)(C)CC1=O 104229660 166757198 /nfs/dbraw/zinc/75/71/98/166757198.db2.gz REBIMNIGFVPZOI-UHFFFAOYSA-N -1 0 196.246 2.167 40 30 AEEBRM CCCCCCCOCC(=O)[O-] 1566424 166851329 /nfs/dbraw/zinc/85/13/29/166851329.db2.gz YMAXCKYGIGCLPM-UHFFFAOYSA-N -1 0 174.240 2.058 40 30 AEEBRM COC(=O)c1sc(N=[N+]=[N-])cc1[O-] 96515781 168139474 /nfs/dbraw/zinc/13/94/74/168139474.db2.gz ACLHUQSDHRHDTP-UHFFFAOYSA-N -1 0 199.191 2.182 40 30 AEEBRM COc1cc(N=[N+]=[N-])sc1C(=O)[O-] 96511035 168238155 /nfs/dbraw/zinc/23/81/55/168238155.db2.gz ZDRAFISWMBCQFF-UHFFFAOYSA-N -1 0 199.191 2.397 40 30 AEEBRM COc1ccc(C(Cl)=N[O-])cc1 242649224 168246365 /nfs/dbraw/zinc/24/63/65/168246365.db2.gz RWYJLUIRTJBSDS-UHFFFAOYSA-N -1 0 185.610 2.070 40 30 AEEBRM COc1ccc(Cl)cc1/C=N/[O-] 11961367 168253064 /nfs/dbraw/zinc/25/30/64/168253064.db2.gz QPAUMCTVXSDULH-BJMVGYQFSA-N -1 0 185.610 2.157 40 30 AEEBRM COc1cccc(/C(Cl)=N/[O-])c1 5918518 168267411 /nfs/dbraw/zinc/26/74/11/168267411.db2.gz DEXRYCNUFWKXHS-NTMALXAHSA-N -1 0 185.610 2.070 40 30 AEEBRM COc1ccccc1/C(Cl)=N/[O-] 38363399 168276991 /nfs/dbraw/zinc/27/69/91/168276991.db2.gz KVDMQNUSKPRBGU-NTMALXAHSA-N -1 0 185.610 2.070 40 30 AEEBRM C[C@@H]1CCC(=O)C=C1CCCC(=O)[O-] 31778185 168413853 /nfs/dbraw/zinc/41/38/53/168413853.db2.gz FWHYZFHUBKZLDD-MRVPVSSYSA-N -1 0 196.246 2.167 40 30 AEEBRM C[C@H]1CCC(=O)C=C1CCCC(=O)[O-] 5742943 168597664 /nfs/dbraw/zinc/59/76/64/168597664.db2.gz 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/nfs/dbraw/zinc/11/81/33/169118133.db2.gz JWXAJFQPWNWTBL-UHFFFAOYSA-N -1 0 189.214 2.053 40 30 AEEBRM N#Cc1cc2ccccc2cc1C(=O)[O-] 199558080 169118739 /nfs/dbraw/zinc/11/87/39/169118739.db2.gz JIUHBCPYJHPHNL-UHFFFAOYSA-N -1 0 197.193 2.410 40 30 AEEBRM N#Cc1cc(O)c2ccccc2c1 71256876 169118926 /nfs/dbraw/zinc/11/89/26/169118926.db2.gz LYZCKRNGGORSTQ-UHFFFAOYSA-N -1 0 169.183 2.417 40 30 AEEBRM N#Cc1cc(O)cc2ccccc12 71256812 169118987 /nfs/dbraw/zinc/11/89/87/169118987.db2.gz HKOGGJDYHCNTIY-UHFFFAOYSA-N -1 0 169.183 2.417 40 30 AEEBRM N#Cc1cc2ccccc2cc1O 35923569 169119068 /nfs/dbraw/zinc/11/90/68/169119068.db2.gz JWPUYMTZIAJFKX-UHFFFAOYSA-N -1 0 169.183 2.417 40 30 AEEBRM [O-]/N=C/c1ccc(F)cc1Cl 2528594 169313928 /nfs/dbraw/zinc/31/39/28/169313928.db2.gz NUGXRILUPQIOBK-ONNFQVAWSA-N -1 0 173.574 2.287 40 30 AEEBRM O/N=C/[C@@H]1C=C(F)C=C[C@@]1(F)Cl 95931619 169314169 /nfs/dbraw/zinc/31/41/69/169314169.db2.gz QPYKYWXKNIVEKV-AVPWMXGASA-N -1 0 193.580 2.390 40 30 AEEBRM [O-]/N=C/c1nc2ccccc2s1 17024316 169314291 /nfs/dbraw/zinc/31/42/91/169314291.db2.gz UXIOLCCKLQHTMD-WEVVVXLNSA-N -1 0 178.216 2.104 40 30 AEEBRM [O-]/N=C/c1ccc(Cl)c(F)c1 2512520 169314331 /nfs/dbraw/zinc/31/43/31/169314331.db2.gz OMBFOEPKXLLRRV-ONNFQVAWSA-N -1 0 173.574 2.287 40 30 AEEBRM [O-]/N=C\c1ccc(Cl)cc1F 100046402 169315061 /nfs/dbraw/zinc/31/50/61/169315061.db2.gz XLNHUSXTEMVHPB-WMZJFQQLSA-N -1 0 173.574 2.287 40 30 in-vitro AEEBRM [O-]/N=C\c1nc2ccccc2s1 100173912 169315237 /nfs/dbraw/zinc/31/52/37/169315237.db2.gz UXIOLCCKLQHTMD-UITAMQMPSA-N -1 0 178.216 2.104 40 30 AEEBRM [O-]/N=C\c1c(F)cccc1Cl 100349503 169315591 /nfs/dbraw/zinc/31/55/91/169315591.db2.gz OBJHLLOVMKKXDI-WMZJFQQLSA-N -1 0 173.574 2.287 40 30 AEEBRM O=C(CC(=S)[S-])c1ccco1 104182839 169316896 /nfs/dbraw/zinc/31/68/96/169316896.db2.gz ANRSDDDBPBDSNT-UHFFFAOYSA-N -1 0 186.257 2.163 40 30 AEEBRM O=CCCCCCCCC(=O)[O-] 1841160 169396520 /nfs/dbraw/zinc/39/65/20/169396520.db2.gz WLGDDELKYAWBBL-UHFFFAOYSA-N -1 0 172.224 2.001 40 30 in-vitro 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