Datasets:
inchi_key stringlengths 27 27 | inchi stringlengths 18 1.72k | isometric_smiles stringlengths 6 1.02k ⌀ | canonical_smiles stringlengths 6 1.02k ⌀ | mol_formula stringlengths 4 23 | iupac_name stringlengths 15 933 ⌀ | classyfire_classification stringlengths 336 2.25k ⌀ | check_type stringclasses 27
values | mwt float64 15 6.03k | xlogp3 float64 -19.76 32.5 ⌀ | hbd int64 0 50 | hba int64 0 56 | rtb int64 0 152 | exact_mass float64 15 6.03k | monoisotopic_mass float64 80 6.03k ⌀ | psa float64 0 1.41k ⌀ | heavy_atom int64 2 476 | charge int64 -11 8 | complexity float64 0 11k ⌀ | isotope_atom int64 0 34 | das int64 0 50 ⌀ | uas int64 0 16 ⌀ | dbs int64 0 18 ⌀ | ubs int64 0 7 ⌀ | cbu int64 1 102 ⌀ | pubchem_ids stringlengths 9 35 ⌀ | nikkaji_id stringclasses 65
values | chemical_source_db stringclasses 20
values | data_source_re stringlengths 32 394 ⌀ | data_status stringclasses 1
value | created_ts stringlengths 24 24 ⌀ | updated_ts stringlengths 24 24 | components int64 1 40 | jchem_smiles stringlengths 6 1k ⌀ | jchem_name stringlengths 17 1.22k ⌀ | iswrong int64 0 3 ⌀ | chemical_source stringclasses 5
values | mapping stringclasses 2
values | registry_numbers stringlengths 10 40 ⌀ | substance_name_nt1 stringlengths 30 541 ⌀ | substance_name_nt2 stringclasses 997
values | cas_formula stringlengths 20 127 ⌀ | earliest_published stringlengths 106 551 ⌀ | data_source stringclasses 7
values | mcule_id stringclasses 594
values | patent_count stringclasses 126
values | is_salt int64 1 1 ⌀ | alias stringlengths 38 2.12k ⌀ | is_chirality int64 1 1 ⌀ | metals stringclasses 56
values | zinc_id stringclasses 559
values | emolecules_id stringclasses 94
values | substance_name_nt3 stringclasses 121
values | cn_synonyms stringclasses 84
values | fdasrs_id stringclasses 3
values | comptox_id stringclasses 18
values | pub_rn stringclasses 75
values | isinorganic int64 -1 -1 ⌀ | mol_species stringclasses 5
values | ro5 int64 0 2 ⌀ | acd_acidic_pka float64 2.22 13.9 ⌀ | acd_basic_pka float64 0.29 10.3 ⌀ | acd_logp float64 -2.1 9.68 ⌀ | acd_logd float64 -4.39 6.72 ⌀ | qed_weighted float64 0.14 0.93 ⌀ | isotopes stringclasses 6
values | bindingdb_id stringclasses 12
values | chebi_id stringclasses 4
values | historical_registry_number stringclasses 3
values | hmdb_id stringclasses 2
values | drug_names stringclasses 2
values | drug_dev_code stringclasses 1
value | common_reagents stringclasses 1
value | lincs_id stringclasses 2
values | compound_name stringclasses 1
value | foodb_id stringclasses 1
value |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
AAABTWGKHLTFPQ-LHXAJHDYSA-N | InChI=1S/C32H33N5O/c1-7-37(8-2)28-15-10-23(11-16-28)9-12-25(24-13-17-27(18-14-24)36(5)6)19-30-29(22-35)31(26(20-33)21-34)38-32(30,3)4/h9-19H,7-8H2,1-6H3/b12-9+,25-19+ | CCN(CC)C1=CC=C(\C=C\C(=C/C2=C(C#N)C(OC2(C)C)=C(C#N)C#N)\C2=CC=C(C=C2)N(C)C)C=C1 | CCN(CC)C1=CC=C(C=C1)C=CC(=CC2=C(C(=C(C#N)C#N)OC2(C)C)C#N)C3=CC=C(C=C3)N(C)C | C32H33N5O | 2-[3-cyano-4-[(1E,3E)-4-[4-(diethylamino)phenyl]-2-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile | {"alternativeparents":["CHEMONTID:0001563","CHEMONTID:0000051","CHEMONTID:0000037","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0001983","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0000323","CHEMONTID:0004150"],"class":"CHEMONTID:0003467","directparent":"CHEMONTID:0003467","intermediatenodes":[],"kingdom":... | H | 503.65 | 5.8 | 0 | 6 | 8 | 503.268511 | 503.269 | 87.1 | 38 | 0 | 1,100 | 0 | 0 | 0 | 2 | 0 | 1 | ["71476779"] | J3.132.629J | [3] | [{"id":"71476779","source":"pubchem"},{"id":"33962461","source":"unichem"}] | ACTIVE | 2018-03-12T06:51:08.000Z | 2025-01-11T11:02:44.000Z | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAABYRHTMWIFMA-UHFFFAOYSA-N | InChI=1S/C26H21F5N4O3/c1-34-25(36)35(33-32-34)21-4-2-3-15(13-5-6-13)17(21)12-37-23-10-19(27)16(9-18(23)26(29,30)31)24-20(28)11-22(38-24)14-7-8-14/h2-4,9-11,13-14H,5-8,12H2,1H3 | CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(F)C=C(O3)C3CC3)C(F)=C2)C(F)(F)F)C(=CC=C1)C1CC1 | null | C26H21F5N4O3 | null | null | null | 532.47 | 8.14 | 0 | 4 | 8 | 532.15 | null | 70.64 | 38 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | null | [0] | [{"id":"1673360105","source":"cas"}] | ACTIVE | 2021-04-07T11:41:02.000Z | 2025-07-01T07:33:04.000Z | 1 | CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(F)C=C(O3)C3CC3)C(F)=C2)C(F)(F)F)C(=CC=C1)C1CC1 | 1-(3-cyclopropyl-2-{[4-(5-cyclopropyl-3-fluorofuran-2-yl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | 0 | [61] | 0 | ["1673360105"] | ["5<ital>H</ital>-Tetrazol-5-one, 1-[3-cyclopropyl-2-[[4-(5-cyclopropyl-3-fluoro-2-furanyl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4-dihydro-4-methyl-"] | ["1-[3-Cyclopropyl-2-[[4-(5-cyclopropyl-3-fluoro-2-furanyl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4-dihydro-4-methyl-5<ital>H</ital>-tetrazol-5-one"] | C<sub>26</sub>H<sub>21</sub>F<sub>5</sub>N<sub>4</sub>O<sub>3</sub> | [{"document_id":"36fe02cd-0846-4d4b-9405-80913f0550cc","document_type":"patent","publication_date":"20150305"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAADBDYDAOHGEI-UHFFFAOYSA-N | InChI=1S/C25H32N2O4S/c1-17-11-13-27(14-12-17)25(28)23-16-22(9-10-24(23)31-3)32(29,30)26-18(2)20-8-7-19-5-4-6-21(19)15-20/h7-10,15-18,26H,4-6,11-14H2,1-3H3 | CC1CCN(CC1)C(=O)C2=C(C=CC(=C2)S(=O)(=O)NC(C)C3=CC4=C(CCC4)C=C3)OC | CC1CCN(CC1)C(=O)C2=C(C=CC(=C2)S(=O)(=O)NC(C)C3=CC4=C(CCC4)C=C3)OC | C25H32N2O4S | N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-methoxy-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide | null | null | 456.6 | 3.89 | 1 | 4 | 5 | 456.21 | 456.208279 | 75.71 | 32 | 0 | 744 | 0 | 0 | 1 | 0 | 0 | 1 | ["133188933"] | null | [3] | [{"id":"165372925","source":"unichem"},{"id":"133188933","source":"pubchem"}] | ACTIVE | 2018-06-15T08:30:45.000Z | 2025-12-22T05:53:47.000Z | 1 | COC1=C(C=C(C=C1)S(=O)(=O)NC(C)C1=CC2=C(CCC2)C=C1)C(=O)N1CCC(C)CC1 | N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-methoxy-3-(4-methylpiperidine-1-carbonyl)benzene-1-sulfonamide | 0 | null | null | null | null | null | null | null | PUBCHEM | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAFAMLDLRXUEA-UHFFFAOYSA-N | InChI=1S/C12H15ClN2O4S/c1-14(5-6-20(2,17)18)8-15-10-7-9(13)3-4-11(10)19-12(15)16/h3-4,7H,5-6,8H2,1-2H3 | null | null | C12H15ClN2O4S | null | null | null | 318.77 | null | 0 | 5 | 5 | 318.044106 | null | 66.92 | 20 | 0 | null | 0 | null | null | null | null | null | null | null | [3] | [{"id":"136102888","source":"unichem"}] | ACTIVE | 2018-03-13T23:51:33.000Z | 2025-01-09T08:39:54.000Z | 1 | CN(CCS(C)(=O)=O)CN1C(=O)OC2=C1C=C(Cl)C=C2 | 5-chloro-3-{[(2-methanesulfonylethyl)(methyl)amino]methyl}-2,3-dihydro-1,3-benzoxazol-2-one | null | null | null | null | null | null | null | null | null | MCULE-6761642337 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAGKYPRMIBRJN-UHFFFAOYSA-N | InChI=1S/C18H17N5O2S/c1-3-13(2)20-16(24)12-26-18-22-21-17(14-6-4-8-19-10-14)23(18)11-15-7-5-9-25-15/h1,4-10,13H,11-12H2,2H3,(H,20,24) | null | null | C18H17N5O2S | null | null | null | 367.43 | null | 1 | 5 | 7 | 367.110296 | null | 89.33 | 26 | 0 | null | 0 | null | null | null | null | null | null | null | [3] | [{"id":"121901803","source":"unichem"}] | ACTIVE | 2018-03-14T05:44:43.000Z | 2025-01-07T04:28:36.000Z | 1 | CC(N=C(O)CSC1=NN=C(N1CC1=CC=CO1)C1=CN=CC=C1)C#C | N-(but-3-yn-2-yl)-2-({4-[(furan-2-yl)methyl]-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanimidic acid | null | null | null | null | null | null | null | null | null | MCULE-1325192584 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAJGWKAUBRVOH-UHFFFAOYSA-N | InChI=1S/C20H24N4O4.ClH/c1-27-18-6-4-15(10-19(18)28-2)12-23-20(26)16-9-14(11-21)3-5-17(16)24(13-22)7-8-25;/h3-6,9-10,25H,7-8,12-13,22H2,1-2H3,(H,23,26);1H | COC1=C(C=C(C=C1)CNC(=O)C2=C(C=CC(=C2)C#N)N(CCO)CN)OC.Cl | COC1=C(C=C(C=C1)CNC(=O)C2=C(C=CC(=C2)C#N)N(CCO)CN)OC.Cl | C20H25ClN4O4 | 2-[aminomethyl(2-hydroxyethyl)amino]-5-cyano-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride | {"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0001530","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003890","CHEMONTID:0001663","CHEMONTID:0000362","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:000415... | SA | 420.89 | 1.13 | 3 | 7 | 9 | 420.16 | 420.156433 | 120.84 | 29 | 0 | 538 | 0 | 0 | 0 | 0 | 0 | 2 | ["70066420"] | null | [5,3] | [{"id":"27555193","source":"unichem"},{"id":"70066420","source":"pubchem"}] | ACTIVE | 2018-03-13T12:24:18.000Z | 2025-12-21T14:02:18.000Z | 2 | Cl.COC1=C(OC)C=C(CNC(=O)C2=C(C=CC(=C2)C#N)N(CN)CCO)C=C1 | 2-[(aminomethyl)(2-hydroxyethyl)amino]-5-cyano-N-[(3,4-dimethoxyphenyl)methyl]benzamide hydrochloride | 0 | null | null | null | null | null | null | null | null | null | {"wo":1} | 1 | {"pubchem_alias":[{"name":"SCHEMBL7361883"}]} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAJREQKJJDSCF-ASMAMLKCSA-M | InChI=1S/C28H51NO6.2Na/c1-3-5-7-9-11-13-15-17-19-21-25(30)29(24(28(34)35)23-27(32)33)26(31)22-20-18-16-14-12-10-8-6-4-2;;/h24H,3-23H2,1-2H3,(H,32,33)(H,34,35);;/q;2*+1/p-1/t24-;;/m0../s1 | [Na+].[Na+].CCCCCCCCCCCC(=O)N([C@@H](CC(O)=O)C([O-])=O)C(=O)CCCCCCCCCCC | [Na+].[Na+].CCCCCCCCCCCC(=O)N(C(CC(O)=O)C([O-])=O)C(=O)CCCCCCCCCCC | C28H50NNa2O6 | null | null | C | 542.69 | 7.06 | 1 | 6 | 24 | 542.34 | null | 114.81 | 37 | 1 | null | 0 | 1 | 0 | 0 | 0 | null | null | null | null | null | ACTIVE | 2024-03-23T19:07:36.000Z | 2024-12-16T02:24:53.000Z | 3 | [Na+].[Na+].CCCCCCCCCCCC(=O)N([C@@H](CC(O)=O)C([O-])=O)C(=O)CCCCCCCCCCC | disodium (2S)-3-carboxy-2-(N-dodecanoyldodecanamido)propanoate | 0 | null | null | null | null | null | null | [{"document_id":"079f9554-5291-4eed-85cf-7f99a68563d0","document_type":"patent","publication_date":"20240322"},{"document_id":"1f401e30-0ea6-4f34-8c75-51f85a5b0d59","document_type":"patent","publication_date":"20240322"}] | EXTRACT | null | null | 1 | null | 1 | ["Na"] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAMKURQCMWTDX-UHFFFAOYSA-N | InChI=1S/C26H28FN3OS/c1-29(2)13-12-28-26(31)15-23(20-11-14-32-18-20)24-17-30(25-6-4-3-5-22(24)25)16-19-7-9-21(27)10-8-19/h3-11,14,17-18,23H,12-13,15-16H2,1-2H3,(H,28,31) | CN(C)CCNC(=O)CC(C1=CSC=C1)C2=CN(C3=CC=CC=C32)CC4=CC=C(C=C4)F | CN(C)CCNC(=O)CC(C1=CSC=C1)C2=CN(C3=CC=CC=C32)CC4=CC=C(C=C4)F | C26H28FN3OS | N-[2-(dimethylamino)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropanamide | {"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0004197","CHEMONTID:0001100","CHEMONTID:0002257","CHEMONTID:0001031","CHEMONTID:0000331","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:000394... | null | 449.59 | 4.92 | 1 | 2 | 9 | 449.19 | 449.193712 | 37.27 | 32 | 0 | 598 | 0 | 0 | 1 | 0 | 0 | 1 | ["42774273"] | null | [3] | [{"id":"62817568","source":"unichem"},{"id":"42774273","source":"pubchem"}] | ACTIVE | 2018-03-14T00:41:35.000Z | 2025-09-24T01:20:08.000Z | 1 | CN(C)CCNC(=O)CC(C1=CSC=C1)C1=CN(CC2=CC=C(F)C=C2)C2=CC=CC=C12 | N-[2-(dimethylamino)ethyl]-3-{1-[(4-fluorophenyl)methyl]-1H-indol-3-yl}-3-(thiophen-3-yl)propanamide | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAANABFWBRSXIB-UHFFFAOYSA-N | InChI=1S/C16H25N3/c1-14(15-5-2-8-17-11-15)19-10-4-7-16(13-19)6-3-9-18-12-16/h2,5,8,11,14,18H,3-4,6-7,9-10,12-13H2,1H3 | CC(C1=CN=CC=C1)N2CCCC3(C2)CCCNC3 | CC(C1=CN=CC=C1)N2CCCC3(C2)CCCNC3 | C16H25N3 | 2-(1-pyridin-3-ylethyl)-2,8-diazaspiro[5.5]undecane | null | null | 259.4 | 1.63 | 1 | 3 | 2 | 259.2 | 259.204848 | 28.16 | 19 | 0 | 294 | 0 | 0 | 2 | 0 | 0 | 1 | ["102849292"] | null | [3] | [{"id":"111210918","source":"unichem"},{"id":"102849292","source":"pubchem"}] | ACTIVE | 2018-03-13T03:06:11.000Z | 2026-01-05T08:30:30.000Z | 1 | CC(N1CCCC2(CCCNC2)C1)C1=CN=CC=C1 | 2-[1-(pyridin-3-yl)ethyl]-2,8-diazaspiro[5.5]undecane | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAANNHABTWVHTA-CQSZACIVSA-N | InChI=1S/C19H23N3O3/c1-13-6-7-20-16(10-13)11-14(2)22(3)19(23)21-15-4-5-17-18(12-15)25-9-8-24-17/h4-7,10,12,14H,8-9,11H2,1-3H3,(H,21,23)/t14-/m1/s1 | CC1=CC(=NC=C1)C[C@@H](C)N(C)C(=O)NC2=CC3=C(C=C2)OCCO3 | CC1=CC(=NC=C1)CC(C)N(C)C(=O)NC2=CC3=C(C=C2)OCCO3 | C19H23N3O3 | 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2R)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea | null | H | 341.41 | 2.59 | 1 | 4 | 4 | 341.17 | 341.173942 | 63.69 | 25 | 0 | 448 | 0 | 1 | 0 | 0 | 0 | 1 | ["125173189"] | null | [3] | [{"id":"151673798","source":"unichem"},{"id":"125173189","source":"pubchem"}] | ACTIVE | 2018-03-14T13:49:36.000Z | 2025-12-21T05:01:47.000Z | 1 | C[C@H](CC1=NC=CC(C)=C1)N(C)C(=O)NC1=CC2=C(OCCO2)C=C1 | 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-3-[(2R)-1-(4-methylpyridin-2-yl)propan-2-yl]urea | 0 | null | null | null | null | null | null | null | null | null | null | null | null | 1 | null | ZINC000299789792 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAANSIGYDDNICZ-UHFFFAOYSA-N | InChI=1S/C17H28N4O2/c1-14-13-16(23-19-14)15-7-5-12-21(15)17(22)18-8-6-11-20-9-3-2-4-10-20/h13,15H,2-12H2,1H3,(H,18,22) | CC1=NOC(=C1)C2CCCN2C(=O)NCCCN3CCCCC3 | CC1=NOC(=C1)C2CCCN2C(=O)NCCCN3CCCCC3 | C17H28N4O2 | 2-(3-methyl-1,2-oxazol-5-yl)-N-(3-piperidin-1-ylpropyl)pyrrolidine-1-carboxamide | {"alternativeParents":["CHEMONTID:0000195","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002256","intermediateNodes":[],"kingdom":"CHEMONT... | null | 320.44 | 0.8 | 1 | 3 | 5 | 320.22 | 320.221226 | 61.61 | 23 | 0 | 387 | 0 | 0 | 1 | 0 | 0 | 1 | ["53504938"] | null | [3] | [{"id":"24509667","source":"unichem"},{"id":"53504938","source":"pubchem"}] | ACTIVE | 2018-03-13T06:16:46.000Z | 2025-12-21T14:02:18.000Z | 1 | CC1=NOC(=C1)C1CCCN1C(=O)NCCCN1CCCCC1 | 2-(3-methyl-1,2-oxazol-5-yl)-N-[3-(piperidin-1-yl)propyl]pyrrolidine-1-carboxamide | 0 | null | null | null | null | null | null | null | null | MCULE-1096882393 | null | null | {"pubchem_alias":[{"name":"AKOS034398956"},{"name":"Z480704428"}]} | null | null | null | 35718622 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAOHOCWYJGNJX-SNVBAGLBSA-N | InChI=1S/C11H18O/c1-8-5-6-10(7-8)11(3,4)9(2)12/h5,10H,6-7H2,1-4H3/t10-/m1/s1 | CC(=O)C(C)(C)[C@@H]1CC=C(C)C1 | CC(=O)C(C)(C)C1CC=C(C)C1 | C11H18O | 3-methyl-3-[(1R)-3-methylcyclopent-3-en-1-yl]butan-2-one | null | H | 166.26 | 3.14 | 0 | 1 | 2 | 166.14 | 166.136 | 17.07 | 12 | 0 | 223 | 0 | 1 | 0 | 0 | 0 | 1 | ["131182241"] | null | [0] | [{"id":"95760422","source":"cas"},{"id":"131182241","source":"pubchem"},{"id":"162978781","source":"unichem"}] | ACTIVE | 2018-03-13T11:00:54.000Z | 2025-01-07T21:00:53.000Z | 1 | CC(=O)C(C)(C)[C@@H]1CC=C(C)C1 | 3-methyl-3-[(1R)-3-methylcyclopent-3-en-1-yl]butan-2-one | 0 | [61] | 1 | ["95760422"] | ["2-Butanone, 3-methyl-3-(4-methyl-3-cyclopenten-1-yl)-, (<ital>R</ital>)-"] | null | C<sub>11</sub>H<sub>18</sub>O | [{"document_id":"a10fdece-85bd-3b92-a897-ab128cedbaab","document_type":"paper","publication_date":"20080416"}] | null | null | null | null | null | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAOJYZWEOIEBL-UHFFFAOYSA-N | InChI=1S/C20H23N7O5S/c1-5-24-33(30,31)18-16(25-15-8-13(9-23-29)6-7-27(15)18)14-10-22-19(26(4)17(14)28)32-12-20(2,3)11-21/h6-10,24,29H,5,12H2,1-4H3 | CCN[S](=O)(=O)C1=C(N=C2C=C(C=NO)C=CN12)C1=CN=C(OCC(C)(C)C#N)N(C)C1=O | null | C20H23N7O5S | null | null | null | 473.51 | null | 2 | 9 | 7 | 473.15 | null | 161.75 | 33 | 0 | null | 0 | null | null | null | null | null | null | null | [0] | [{"id":"3046704097","source":"cas"}] | ACTIVE | 2024-08-09T10:47:39.000Z | 2025-05-27T01:45:55.000Z | 1 | CCNS(=O)(=O)C1=C(N=C2C=C(C=NO)C=CN12)C1=CN=C(OCC(C)(C)C#N)N(C)C1=O | 2-[2-(2-cyano-2,2-dimethylethoxy)-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]-N-ethyl-7-[(hydroxyimino)methyl]imidazo[1,2-a]pyridine-3-sulfonamide | 0 | [61] | 0 | ["3046704097"] | ["Imidazo[1,2-<ital>a</ital>]pyridine-3-sulfonamide, 2-[2-(2-cyano-2-methylpropoxy)-1,6-dihydro-1-methyl-6-oxo-5-pyrimidinyl]-<ital>N</ital>-ethyl-7-[(hydroxyimino)methyl]-"] | null | C<sub>20</sub>H<sub>23</sub>N<sub>7</sub>O<sub>5</sub>S | [{"document_id":"41e2bc9b-8e73-4f8e-bf16-94568b85de2a","document_type":"patent","publication_date":"20240404"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAOKYGVARZFIK-VHGIOBNVSA-N | InChI=1S/C26H28F7NS2/c1-5-7-16(3)23(6-2)36-24(34-18-8-11-22(27)17(4)14-18)12-13-35-19-9-10-20(25(28,29)30)21(15-19)26(31,32)33/h8-16,23H,5-7H2,1-4H3/b13-12+,34-24? | CCCC(C)C(CC)SC(\C=C\SC1=CC(=C(C=C1)C(F)(F)F)C(F)(F)F)=NC1=CC(C)=C(F)C=C1 | null | C26H28F7NS2 | null | null | null | 551.63 | null | 0 | 1 | 12 | 551.16 | null | 12.36 | 36 | 0 | null | 0 | null | null | null | null | null | null | null | [1,0] | [{"id":"1032872164","source":"cas"}] | ACTIVE | 2021-04-08T03:13:46.000Z | 2024-10-12T07:19:51.000Z | 1 | CCCC(C)C(CC)SC(\C=C\SC1=CC(=C(C=C1)C(F)(F)F)C(F)(F)F)=NC1=CC(C)=C(F)C=C1 | (2E)-3-{[3,4-bis(trifluoromethyl)phenyl]sulfanyl}-N-(4-fluoro-3-methylphenyl)-1-[(4-methylheptan-3-yl)sulfanyl]prop-2-en-1-imine | 0 | [61] | 0 | ["1032872164"] | ["2-Propenimidothioic acid, 3-[[3,4-bis(trifluoromethyl)phenyl]thio]-<ital>N</ital>-(4-fluoro-3-methylphenyl)-, 1-ethyl-2-methylpentyl ester, (2<ital>E</ital>)-"] | ["1-Ethyl-2-methylpentyl (2<ital>E</ital>)-3-[[3,4-bis(trifluoromethyl)phenyl]thio]-<ital>N</ital>-(4-fluoro-3-methylphenyl)-2-propenimidothioate"] | C<sub>26</sub>H<sub>28</sub>F<sub>7</sub>NS<sub>2</sub> | [{"document_id":"2b7ffbe4-ae02-41ab-ad42-33df45eae2f5","document_type":"patent","publication_date":"20080103"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAOMJZOPHGCCE-WFWMEPIOSA-N | InChI=1S/C91H149N23O20/c1-10-53(7)74(112-85(127)67(45-52(5)6)106-77(119)60(96)26-15-19-39-92)87(129)105-63(29-18-22-42-95)81(123)111-75(54(8)11-2)88(130)108-68(46-56-24-13-12-14-25-56)84(126)104-65(36-38-73(98)118)79(121)101-61(27-16-20-40-93)78(120)109-69(48-58-49-99-50-100-58)90(132)114-43-23-30-71(114)86(128)107-66(... | CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)... | null | C91H149N23O20 | null | null | null | 1,885.33 | null | 24 | 26 | 65 | 1,884.13 | null | 721.33 | 134 | 0 | null | 0 | null | null | null | null | null | null | null | [1,2,4,7,3] | [{"id":"149300505","source":"cas"}] | ACTIVE | 2022-04-21T23:25:43.000Z | 2024-10-12T07:19:51.000Z | 1 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)... | (2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-methylpentanamido]-3-methylpentanamido]hexanamido]-3-methylpentanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]hexanamido]-3-(1H-imidazol-5-... | 0 | [61] | null | ["149300505"] | ["L-Tyrosine, L-lysyl-L-leucyl-L-isoleucyl-L-lysyl-L-isoleucyl-L-phenylalanyl-L-glutaminyl-L-lysyl-L-histidyl-L-prolyl-L-leucyl-L-glutaminyl-L-lysyl-L-threonyl-"] | null | C<sub>91</sub>H<sub>149</sub>N<sub>23</sub>O<sub>20</sub> | [{"document_id":"c8da5c2b-f1d6-397b-a1d7-64da92b9a407","document_type":"paper","publication_date":"19930515"}] | null | null | null | null | null | 1 | null | null | null | ["4: PN: US6191103 SEQID: 8 claimed protein"] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAQDBZOSDQUQR-UHFFFAOYSA-N | InChI=1S/C7H15NO2S/c1-7(6-11(2,9)10)8-4-3-5-8/h7H,3-6H2,1-2H3 | CC(CS(=O)(=O)C)N1CCC1 | CC(CS(=O)(=O)C)N1CCC1 | C7H15NO2S | 1-(1-methylsulfonylpropan-2-yl)azetidine | null | null | 177.26 | 0.2 | 0 | 3 | 3 | 177.08235 | 177.082 | 45.8 | 11 | 0 | 213 | 0 | 0 | 1 | 0 | 0 | 1 | null | null | [3] | null | ACTIVE | 2018-03-13T12:38:36.000Z | 2025-04-25T06:43:42.000Z | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAQFDXDISZTCB-UHFFFAOYSA-N | InChI=1S/C21H31N3O3/c1-15(2)8-10-23(11-9-16(3)4)20(26)18-7-5-6-17(12-18)14-24-19(25)13-22-21(24)27/h5-7,12,15-16H,8-11,13-14H2,1-4H3,(H,22,27) | null | null | C21H31N3O3 | null | null | null | 373.497 | null | 1 | 4 | 9 | 373.236542 | null | 73.21 | 27 | 0 | null | 0 | null | null | null | null | null | null | null | [3] | [{"id":"125862330","source":"unichem"}] | ACTIVE | 2018-03-13T02:32:07.000Z | 2025-01-06T10:04:28.000Z | 1 | CC(C)CCN(CCC(C)C)C(=O)C1=CC=CC(CN2C(=O)CN=C2O)=C1 | 3-[(2-hydroxy-5-oxo-4,5-dihydro-1H-imidazol-1-yl)methyl]-N,N-bis(3-methylbutyl)benzamide | null | null | null | null | null | null | null | null | null | MCULE-2841366338 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAARAGRPOHEIJP-UHFFFAOYSA-N | InChI=1S/C27H37N3O5/c1-8-14-35-20-11-10-19(15-21(20)34-7)24-23(25(31)22-16(2)17(3)28-18(22)4)26(32)27(33)30(24)13-9-12-29(5)6/h10-11,15,24,28,31H,8-9,12-14H2,1-7H3 | null | null | C27H37N3O5 | null | null | null | 483.609 | null | 2 | 6 | 10 | 483.273321 | null | 95.1 | 35 | 0 | null | 0 | null | null | null | null | null | null | null | [3] | null | ACTIVE | 2018-03-13T19:29:23.000Z | 2021-07-19T21:30:00.000Z | 1 | CCCOC1=C(OC)C=C(C=C1)C1N(CCCN(C)C)C(=O)C(=O)C1=C(O)C1=C(C)NC(C)=C1C | 1-[3-(dimethylamino)propyl]-4-[hydroxy(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAARGXVKDAQMSB-LPBDRPKESA-N | InChI=1S/C9H15F2NO4/c1-2-16-8(13)6-4-12(9(14)15)3-5(6)7(10)11/h5-8,13H,2-4H2,1H3,(H,14,15)/t5-,6-,8?/m1/s1 | CCOC([C@@H]1CN(C[C@H]1C(F)F)C(=O)O)O | CCOC(C1CN(CC1C(F)F)C(=O)O)O | C9H15F2NO4 | (3S,4S)-3-(difluoromethyl)-4-[ethoxy(hydroxy)methyl]pyrrolidine-1-carboxylic acid | null | null | 239.22 | 0.09 | 2 | 4 | 4 | 239.1 | 239.096914 | 70 | 16 | 0 | 252 | 0 | 2 | 1 | 0 | 0 | 1 | ["175605618"] | null | null | [{"id":"175605618","source":"pubchem"}] | ACTIVE | 2025-06-20T11:26:36.000Z | 2025-12-21T10:56:51.000Z | 1 | CCOC(O)[C@@H]1CN(C[C@H]1C(F)F)C(O)=O | (3S,4S)-3-(difluoromethyl)-4-[ethoxy(hydroxy)methyl]pyrrolidine-1-carboxylic acid | 0 | null | null | null | null | null | null | [{"document_id":"f504888b-3844-4b90-babd-32bf742a3996","document_type":"patent","publication_date":"20240716"}] | null | null | null | null | {"pubchem_alias":[{"name":"SCHEMBL29286087"}]} | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAARKZXPTHDSKR-UHFFFAOYSA-N | InChI=1S/C22H29N3O3/c1-5-23-21(24-14-15-10-11-20(27-4)18(26)12-15)25-17-13-22(2,3)28-19-9-7-6-8-16(17)19/h6-12,17,26H,5,13-14H2,1-4H3,(H2,23,24,25) | CCNC(=NCC1=CC(=C(C=C1)OC)O)NC2CC(OC3=CC=CC=C23)(C)C | CCNC(=NCC1=CC(=C(C=C1)OC)O)NC2CC(OC3=CC=CC=C23)(C)C | C22H29N3O3 | 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine | {"alternativeParents":["CHEMONTID:0000190","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0000375","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0003152","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003522","... | null | 383.49 | 2.9 | 3 | 6 | 5 | 383.22 | 383.220892 | 75.11 | 28 | 0 | 525 | 0 | 0 | 1 | 0 | 1 | 1 | ["109809362"] | null | [3] | [{"id":"116741796","source":"unichem"},{"id":"109809362","source":"pubchem"}] | ACTIVE | 2018-03-12T15:28:10.000Z | 2025-12-22T05:53:47.000Z | 1 | CCNC(NC1CC(C)(C)OC2=CC=CC=C12)=NCC1=CC(O)=C(OC)C=C1 | N-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-N'-ethyl-N''-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAATVWTZZSCZNY-UHFFFAOYSA-N | InChI=1S/C21H28N2O2S/c1-23(16-17-8-4-3-5-9-17)19-14-12-18(13-15-19)22-20-10-6-7-11-21(20)26(2,24)25/h3-5,8-9,12-15,20-22H,6-7,10-11,16H2,1-2H3 | null | null | C21H28N2O2S | null | null | null | 372.53 | null | 1 | 4 | 6 | 372.187149 | null | 49.41 | 26 | 0 | null | 0 | null | null | null | null | null | null | null | [3] | [{"id":"133583446","source":"unichem"}] | ACTIVE | 2018-03-13T01:01:09.000Z | 2025-01-09T09:06:19.000Z | 1 | CN(CC1=CC=CC=C1)C1=CC=C(NC2CCCCC2S(C)(=O)=O)C=C1 | N1-benzyl-N4-(2-methanesulfonylcyclohexyl)-N1-methylbenzene-1,4-diamine | null | null | null | null | null | null | null | null | null | MCULE-5796404066 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAUBAATDLRQSF-DQGKKKIJSA-N | InChI=1S/C22H15Cl3FN3O2.C21H14BrCl2N3O.C20H14BrCl3N2O.C20H11BrCl2FN3O/c23-15-8-14(9-16(24)11-15)21(30)28-19(13-6-7-18(26)17(25)10-13)22(31)29-20(27)12-4-2-1-3-5-12;1-12-8-14(2-3-15(12)11-25)21(28)27-20(19-10-16(22)6-7-26-19)13-4-5-17(23)18(24)9-13;1-11-8-13(3-4-15(11)22)20(27)26-19(18-10-14(21)6-7-25-18)12-2-5-16(23)17... | CC1=C(C=CC(=C1)C(=O)N[C@@H](C2=CC(=C(C=C2)Cl)Cl)C3=NC=CC(=C3)Br)C#N.CC1=C(C=CC(=C1)C(=O)N[C@@H](C2=CC(=C(C=C2)Cl)Cl)C3=NC=CC(=C3)Br)Cl.C1=CC=C(C=C1)C(=NC(=O)C(C2=CC(=C(C=C2)F)Cl)NC(=O)C3=CC(=CC(=C3)Cl)Cl)N.C1=CC(=C(C=C1[C@@H](C2=NC=CC(=C2)Br)NC(=O)C3=CC(=C(C=C3)C#N)F)Cl)Cl | CC1=C(C=CC(=C1)C(=O)NC(C2=CC(=C(C=C2)Cl)Cl)C3=NC=CC(=C3)Br)C#N.CC1=C(C=CC(=C1)C(=O)NC(C2=CC(=C(C=C2)Cl)Cl)C3=NC=CC(=C3)Br)Cl.C1=CC=C(C=C1)C(=NC(=O)C(C2=CC(=C(C=C2)F)Cl)NC(=O)C3=CC(=CC(=C3)Cl)Cl)N.C1=CC(=C(C=C1C(C2=NC=CC(=C2)Br)NC(=O)C3=CC(=C(C=C3)C#N)F)Cl)Cl | C83H54Br3Cl10F2N11O5 | N-[2-[[amino(phenyl)methylidene]amino]-1-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,5-dichlorobenzamide;N-[(S)-(4-bromopyridin-2-yl)-(3,4-dichlorophenyl)methyl]-4-chloro-3-methylbenzamide;N-[(S)-(4-bromopyridin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(4-bromopyridin-2-yl)-(3,4-dichlorophenyl)met... | null | null | 1,917.63 | null | 2 | 4 | 17 | 1,908.87 | 1,908.87 | 84.55 | 114 | 0 | 2,380 | 0 | 3 | 1 | 0 | 0 | 4 | ["157049608"] | null | [6,3] | [{"id":"157049608","source":"pubchem"},{"id":"190127402","source":"unichem"}] | ACTIVE | 2022-02-07T15:11:41.000Z | 2026-02-02T01:53:19.000Z | 4 | CC1=C(Cl)C=CC(=C1)C(=O)N[C@@H](C1=CC(Cl)=C(Cl)C=C1)C1=NC=CC(Br)=C1.CC1=C(C=CC(=C1)C(=O)N[C@@H](C1=CC(Cl)=C(Cl)C=C1)C1=NC=CC(Br)=C1)C#N.FC1=C(C=CC(=C1)C(=O)N[C@@H](C1=CC(Cl)=C(Cl)C=C1)C1=NC=CC(Br)=C1)C#N.NC(=NC(=O)C(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C1=CC(Cl)=C(F)C=C1)C1=CC=CC=C1 | N-[(S)-(4-bromopyridin-2-yl)(3,4-dichlorophenyl)methyl]-4-chloro-3-methylbenzamide; N-[(S)-(4-bromopyridin-2-yl)(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide; N-[(S)-(4-bromopyridin-2-yl)(3,4-dichlorophenyl)methyl]-4-cyano-3-methylbenzamide; N-[amino(phenyl)methylidene]-2-(3-chloro-4-fluorophenyl)-2-[(3,5-dichl... | 3 | null | null | null | null | null | null | null | PUBCHEM | null | null | null | null | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAUDFVIPHLPMD-UHFFFAOYSA-N | InChI=1S/C20H22N2O4/c1-14-3-5-15(6-4-14)19(23)21-16-7-8-18(17(13-16)20(24)25-2)22-9-11-26-12-10-22/h3-8,13H,9-12H2,1-2H3,(H,21,23) | CC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)N3CCOCC3)C(=O)OC | CC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)N3CCOCC3)C(=O)OC | C20H22N2O4 | methyl 5-[(4-methylbenzoyl)amino]-2-morpholin-4-ylbenzoate | {"alternativeParents":["CHEMONTID:0000370","CHEMONTID:0000281","CHEMONTID:0001350","CHEMONTID:0004222","CHEMONTID:0000178","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:000116... | null | 354.41 | 3.64 | 1 | 4 | 5 | 354.16 | 354.157957 | 67.87 | 26 | 0 | 484 | 0 | 0 | 0 | 0 | 0 | 1 | ["2809853"] | null | [3] | [{"id":"4166152","source":"unichem"},{"id":"2809853","source":"pubchem"}] | ACTIVE | 2018-03-12T11:29:53.000Z | 2025-12-22T03:20:11.000Z | 1 | COC(=O)C1=C(C=CC(NC(=O)C2=CC=C(C)C=C2)=C1)N1CCOCC1 | methyl 5-(4-methylbenzamido)-2-(morpholin-4-yl)benzoate | 0 | null | null | null | null | null | null | null | null | MCULE-1317549063 | null | null | {"pubchem_alias":[{"name":"AKOS005413027"},{"name":"Oprea1_407434"},{"name":"STK188648"},{"name":"methyl 5-{[(4-methylphenyl)carbonyl]amino}-2-(morpholin-4-yl)benzoate"}]} | null | null | ZINC01028999 | 1027637 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAUOBIORXPHCC-FNTXHVAFSA-N | InChI=1S/C37H48N4O7/c1-6-9-18-40(35-28(37(44)47-8-3)22-38-31(39-35)10-7-2)19-20-41-23-29(26-15-16-30(46-5)27-17-21-48-34(26)27)32(36(42)43)33(41)24-11-13-25(45-4)14-12-24/h11-16,22,29,32-33H,6-10,17-21,23H2,1-5H3,(H,42,43)/t29-,32-,33+/m1/s1 | CCCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OC)C=C1)C(O)=O)C1=C2OCCC2=C(OC)C=C1)C1=NC(CCC)=NC=C1C(=O)OCC | null | C37H48N4O7 | null | null | H | 660.81 | 3.79 | 1 | 10 | 17 | 660.35 | null | 123.55 | 48 | 0 | null | 0 | 3 | 0 | 0 | 0 | null | null | null | [0] | [{"id":"1058985797","source":"cas"}] | ACTIVE | 2021-04-07T16:40:59.000Z | 2025-06-10T02:20:47.000Z | 1 | CCCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OC)C=C1)C(O)=O)C1=C2OCCC2=C(OC)C=C1)C1=NC(CCC)=NC=C1C(=O)OCC | (2R,3R,4S)-1-(2-{butyl[5-(ethoxycarbonyl)-2-propylpyrimidin-4-yl]amino}ethyl)-4-(4-methoxy-2,3-dihydro-1-benzofuran-7-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid | 0 | [61] | 0 | ["1058985797"] | ["5-Pyrimidinecarboxylic acid, 4-[butyl[2-[(2<ital>R</ital>,3<ital>R</ital>,4<ital>S</ital>)-3-carboxy-4-(2,3-dihydro-4-methoxy-7-benzofuranyl)-2-(4-methoxyphenyl)-1-pyrrolidinyl]ethyl]amino]-2-propyl-, 5-ethyl ester"] | ["5-Ethyl 4-[butyl[2-[(2<ital>R</ital>,3<ital>R</ital>,4<ital>S</ital>)-3-carboxy-4-(2,3-dihydro-4-methoxy-7-benzofuranyl)-2-(4-methoxyphenyl)-1-pyrrolidinyl]ethyl]amino]-2-propyl-5-pyrimidinecarboxylate"] | C<sub>37</sub>H<sub>48</sub>N<sub>4</sub>O<sub>7</sub> | [{"document_id":"d77b5e8d-f15f-4ef6-9367-e825bbefe28f","document_type":"patent","publication_date":"20001219"}] | null | null | null | null | null | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAWWKNCXZEIOI-UHFFFAOYSA-N | InChI=1S/C15H24N2O/c1-11-8-15(9-11,10-16)14(18)17-12(2)13-6-4-3-5-7-13/h11-13H,3-9H2,1-2H3,(H,17,18) | CC1CC(C1)(C#N)C(=O)NC(C)C2CCCCC2 | CC1CC(C1)(C#N)C(=O)NC(C)C2CCCCC2 | C15H24N2O | 1-cyano-N-(1-cyclohexylethyl)-3-methylcyclobutane-1-carboxamide | {"alternativeparents":["CHEMONTID:0000362","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000265","directparent":"CHEMONTID:0001663","intermediatenodes":["CHEMONTID:0000475"],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0... | null | 248.37 | 3.4 | 1 | 2 | 3 | 248.188863 | 248.18886 | 52.9 | 18 | 0 | 356 | 0 | 0 | 1 | 0 | 0 | 1 | ["80501362"] | null | [3] | [{"id":"80501362","source":"pubchem"},{"id":"86013737","source":"unichem"}] | ACTIVE | 2018-03-13T22:12:38.000Z | 2025-10-22T20:48:44.000Z | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | {"pubchem_alias":[{"name":"AKOS019065546"}]} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAXHSIKXHJAND-UHFFFAOYSA-N | InChI=1S/C10H9NSe/c1-12-9-6-8-4-2-3-5-10(8)11-7-9/h2-7H,1H3 | C[Se]C1=CC2=C(C=CC=C2)N=C1 | C[Se]C1=CC2=C(C=CC=C2)N=C1 | C10H9NSe | null | null | null | 222.16 | 2.08 | 0 | 2 | 1 | 222.99 | null | 12.89 | 12 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | null | null | [{"id":"3076171804","source":"cas"}] | ACTIVE | 2025-03-26T01:48:04.000Z | 2025-03-31T01:26:31.000Z | 1 | C[Se]C1=CC2=C(C=CC=C2)N=C1 | 3-(methylselanyl)quinoline | 0 | null | null | ["3076171804"] | ["Quinoline, 3-(methylseleno)-"] | null | C<sub>10</sub>H<sub>9</sub>NSe | [{"document_id":"bc9290c3-3204-425c-9a49-87b6b4b8cf0a","document_type":"paper","publication_date":"20250101"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAXWXLQEUJYDI-UHFFFAOYSA-N | InChI=1S/C24H30ClFN2O/c1-2-3-14-28(17-19-8-5-4-6-9-19)24(29)20-12-15-27(16-13-20)18-21-22(25)10-7-11-23(21)26/h4-11,20H,2-3,12-18H2,1H3 | CCCCN(CC1=CC=CC=C1)C(=O)C2CCN(CC2)CC3=C(C=CC=C3Cl)F | CCCCN(CC1=CC=CC=C1)C(=O)C2CCN(CC2)CC3=C(C=CC=C3Cl)F | C24H30ClFN2O | N-benzyl-N-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide | {"alternativeParents":["CHEMONTID:0002312","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:000394... | null | 416.97 | 5.25 | 0 | 2 | 8 | 416.2 | 416.203069 | 23.55 | 29 | 0 | 491 | 0 | 0 | 0 | 0 | 0 | 1 | ["2903526"] | null | [3] | [{"id":"24598217","source":"unichem"},{"id":"2903526","source":"pubchem"}] | ACTIVE | 2018-03-13T23:32:34.000Z | 2025-12-20T09:03:12.000Z | 1 | CCCCN(CC1=CC=CC=C1)C(=O)C1CCN(CC2=C(F)C=CC=C2Cl)CC1 | N-benzyl-N-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide | 0 | null | null | null | null | null | null | null | null | MCULE-3963262804 | null | null | {"pubchem_alias":[{"name":"AKOS005388863"},{"name":"N-benzyl-N-butyl-1-(2-chloro-6-fluorobenzyl)piperidine-4-carboxamide"},{"name":"STK064747"}]} | null | null | null | 2159902 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAYBZWFSPVALG-PMNUNJQWSA-N | InChI=1S/C22H29N3O5/c1-13-9-16(17(10-14(13)2)19(24-28-6)21(26)27-5)11-30-25-18(15-7-8-15)20-23-22(3,4)12-29-20/h9-10,15H,7-8,11-12H2,1-6H3/b24-19+,25-18+ | CO\N=C(\C(=O)OC)C1=C(CO\N=C(/C2CC2)C2=NC(C)(C)CO2)C=C(C)C(C)=C1 | CON=C(C(=O)OC)C1=C(CON=C(C2CC2)C2=NC(C)(C)CO2)C=C(C)C(C)=C1 | C22H29N3O5 | null | null | null | 415.49 | 6.41 | 0 | 6 | 9 | 415.21 | null | 91.07 | 30 | 0 | null | 0 | 0 | 0 | 2 | 0 | null | null | null | [0] | [{"id":"1102025740","source":"cas"}] | ACTIVE | 2021-04-08T03:36:59.000Z | 2025-05-14T02:52:10.000Z | 1 | CO\N=C(\C(=O)OC)C1=C(CO\N=C(/C2CC2)C2=NC(C)(C)CO2)C=C(C)C(C)=C1 | methyl (2E)-2-[2-({[(E)-[cyclopropyl(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)methylidene]amino]oxy}methyl)-4,5-dimethylphenyl]-2-(methoxyimino)acetate | 0 | [61] | 0 | ["1102025740"] | ["Benzeneacetic acid, 2-[[[(<ital>E</ital>)-[cyclopropyl(4,5-dihydro-4,4-dimethyl-2-oxazolyl)methylene]amino]oxy]methyl]-α-(methoxyimino)-4,5-dimethyl-, methyl ester, (α<ital>E</ital>)-"] | ["Methyl (α<ital>E</ital>)-2-[[[(<ital>E</ital>)-[cyclopropyl(4,5-dihydro-4,4-dimethyl-2-oxazolyl)methylene]amino]oxy]methyl]-α-(methoxyimino)-4,5-dimethylbenzeneacetate"] | C<sub>22</sub>H<sub>29</sub>N<sub>3</sub>O<sub>5</sub> | [{"document_id":"9feafa5d-bebf-4a52-87c4-4a739108fe51","document_type":"patent","publication_date":"20000127"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAYFMXBOHBJGW-UHFFFAOYSA-N | InChI=1S/C11H18ClN5O/c1-7(2)6-8(3)13-11(18)17-16-10-5-4-9(12)14-15-10/h4-5,7-8H,6H2,1-3H3,(H,15,16)(H2,13,17,18) | null | null | C11H18ClN5O | null | null | null | 271.75 | null | 3 | 6 | 5 | 271.119988 | null | 82.43 | 18 | 0 | null | 0 | null | null | null | null | null | null | null | [3] | [{"id":"127547558","source":"unichem"}] | ACTIVE | 2018-03-13T03:06:54.000Z | 2025-01-06T11:44:16.000Z | 1 | CC(C)CC(C)N=C(O)NNC1=NN=C(Cl)C=C1 | N-[(6-chloropyridazin-3-yl)amino]-N'-(4-methylpentan-2-yl)carbamimidic acid | null | null | null | null | null | null | null | null | null | MCULE-3486136828 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAYNVAYCFNTEW-LTHAIILISA-N | InChI=1S/C29H35N5O11.C27H33N5O10S/c1-2-44-29(43)33-11-9-32(10-12-33)27(40)20(7-8-25(37)38)31-26(39)21-14-23(18-5-3-4-6-19(18)30-21)45-16-24(36)34-15-17(35)13-22(34)28(41)42;1-43(40,41)17-8-9-32(15-17)23(33)16-42-22-14-21(28-19-5-3-2-4-18(19)22)25(36)29-20(6-7-24(34)35)26(37)30-10-12-31(13-11-30)27(38)39/h3-6,14,17,20,2... | CS(=O)(=O)C1CCN(C1)C(=O)COC1=CC(=NC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCN(CC1)C(O)=O.CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)C1=NC2=CC=CC=C2C(OCC(=O)N2C[C@@H](O)C[C@H]2C(O)=O)=C1 | CS(=O)(=O)C1CCN(C1)C(=O)COC1=CC(=NC2=CC=CC=C12)C(=O)NC(CCC(O)=O)C(=O)N1CCN(CC1)C(O)=O.CCOC(=O)N1CCN(CC1)C(=O)C(CCC(O)=O)NC(=O)C1=NC2=CC=CC=C2C(OCC(=O)N2CC(O)CC2C(O)=O)=C1 | C56H68N10O21S | null | null | null | 1,249.27 | -1.57 | 4 | 11 | 22 | 1,248.43 | null | 216.21 | 88 | 0 | null | 0 | 4 | 1 | 0 | 0 | null | null | null | null | null | ACTIVE | 2024-04-03T17:31:24.000Z | 2024-10-12T08:49:23.000Z | 2 | CS(=O)(=O)C1CCN(C1)C(=O)COC1=CC(=NC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCN(CC1)C(O)=O.CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)C1=NC2=CC=CC=C2C(OCC(=O)N2C[C@@H](O)C[C@H]2C(O)=O)=C1 | (2S,4S)-1-{2-[(2-{[(2S)-4-carboxy-1-[4-(ethoxycarbonyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamoyl}quinolin-4-yl)oxy]acetyl}-4-hydroxypyrrolidine-2-carboxylic acid; 4-[(2S)-4-carboxy-2-({4-[2-(3-methanesulfonylpyrrolidin-1-yl)-2-oxoethoxy]quinolin-2-yl}formamido)butanoyl]piperazine-1-carboxylic acid | 0 | null | null | null | null | null | null | null | EXTRACT | null | null | null | null | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAYOQNTKNJMSD-AQHBPOCSSA-N | InChI=1S/C23H36N2O4.C20H13O4P/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20;21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26);1-12H,(H,21,22)/t19-,23-;/m1./s1 | O[P]1(=O)OC2=C(C3=CC=CC=C3C=C2)C2=C(O1)C=CC1=CC=CC=C21.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)C1=CC=C2OCCOC2=C1 | null | C43H49N2O8P | null | null | null | 752.85 | 2.62 | 2 | 5 | 11 | 752.32 | null | 71.03 | 54 | 0 | null | 0 | 2 | 0 | 0 | 0 | null | null | null | [0] | [{"id":"2408617003","source":"cas"}] | ACTIVE | 2021-04-07T14:34:16.000Z | 2024-10-12T10:50:01.000Z | 2 | OP1(=O)OC2=C(C3=CC=CC=C3C=C2)C2=C(O1)C=CC1=CC=CC=C21.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)C1=CC=C2OCCOC2=C1 | 13-hydroxy-12,14-dioxa-13λ⁵-phosphapentacyclo[13.8.0.0²,¹¹.0³,⁸.0¹⁸,²³]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-one; N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]octanamide | 0 | [61] | 0 | ["2408617003"] | ["Octanamide, <ital>N</ital>-[(1<ital>R</ital>,2<ital>R</ital>)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]-, compd. with (11b<ital>R</ital>)-4-hydroxydinaphtho[2,1-<ital>d</ital>:1′,2′-<ital>f</ital>][1,3,2]dioxaphosphepin 4-oxide (1:1)"] | null | C<sub>23</sub>H<sub>36</sub>N<sub>2</sub>O<sub>4</sub>.C<sub>20</sub>H<sub>13</sub>O<sub>4</sub>P | [{"document_id":"759ec05f-d12f-49a9-9c42-79fa7cf40e3a","document_type":"patent","publication_date":"20200130"}] | null | null | null | 1 | null | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAYVDSNMFJMQP-UHFFFAOYSA-N | InChI=1S/C19H15NO4S/c1-11-5-7-12(8-6-11)20-16(22)10-25-19(20)13-9-17(23)24-15-4-2-3-14(21)18(13)15/h2-9,19,21H,10H2,1H3 | CC1=CC=C(C=C1)N1C(SCC1=O)C1=CC(=O)OC2=CC=CC(O)=C12 | null | C19H15NO4S | null | null | null | 353.39 | 2.77 | 1 | 3 | 2 | 353.07 | null | 66.84 | 25 | 0 | null | 0 | 0 | 1 | 0 | 0 | null | null | null | [0] | [{"id":"1874204804","source":"cas"}] | ACTIVE | 2021-04-07T15:36:03.000Z | 2024-07-18T10:56:50.000Z | 1 | CC1=CC=C(C=C1)N1C(SCC1=O)C1=CC(=O)OC2=CC=CC(O)=C12 | 2-(5-hydroxy-2-oxo-2H-chromen-4-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one | 0 | [61] | 0 | ["1874204804"] | ["4-Thiazolidinone, 2-(5-hydroxy-2-oxo-2<ital>H</ital>-1-benzopyran-4-yl)-3-(4-methylphenyl)-"] | ["2-(5-Hydroxy-2-oxo-2<ital>H</ital>-1-benzopyran-4-yl)-3-(4-methylphenyl)-4-thiazolidinone"] | C<sub>19</sub>H<sub>15</sub>NO<sub>4</sub>S | [{"document_id":"5ea1a8ed-40a9-3354-8de8-04beed497d38","document_type":"paper","publication_date":"20151029"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AAAZBKNQOOIRMK-UHFFFAOYSA-N | InChI=1S/C20H32FN3O2/c1-16(19(25)22-13-17-5-7-18(21)8-6-17)23(4)14-20(2,3)15-24-9-11-26-12-10-24/h5-8,16H,9-15H2,1-4H3,(H,22,25) | null | null | C20H32FN3O2 | null | null | null | 365.493 | null | 1 | 5 | 8 | 365.247855 | null | 48.3 | 26 | 0 | null | 0 | null | null | null | null | null | null | null | [3] | [{"id":"137244377","source":"unichem"}] | ACTIVE | 2018-03-13T20:24:14.000Z | 2025-01-09T10:46:11.000Z | 1 | CC(N(C)CC(C)(C)CN1CCOCC1)C(O)=NCC1=CC=C(F)C=C1 | 2-{[2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl)amino}-N-[(4-fluorophenyl)methyl]propanimidic acid | null | null | null | null | null | null | null | null | null | MCULE-7198702658 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABAYHDSWLJOLM-UHFFFAOYSA-N | InChI=1S/C17H18N4O3S/c1-2-24-16-6-5-12(11-18-16)17(23)19-15-10-13(14-4-3-9-25-14)20-21(15)7-8-22/h3-6,9-11,22H,2,7-8H2,1H3,(H,19,23) | null | null | C17H18N4O3S | null | null | null | 358.42 | null | 2 | 5 | 7 | 358.109962 | null | 89.27 | 25 | 0 | null | 0 | null | null | null | null | null | null | null | [3] | [{"id":"128003333","source":"unichem"}] | ACTIVE | 2018-03-12T13:12:40.000Z | 2025-01-09T08:14:01.000Z | 1 | CCOC1=NC=C(C=C1)C(=O)NC1=CC(=NN1CCO)C1=CC=CS1 | 6-ethoxy-N-[1-(2-hydroxyethyl)-3-(thiophen-2-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide | null | null | null | null | null | null | null | null | null | MCULE-3660621843 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABCDLNJKJLONI-UHFFFAOYSA-N | InChI=1S/C12H19N3O3/c1-18-10-12(17)15-8-6-14(7-9-15)11(16)4-2-3-5-13/h2-4,6-10H2,1H3 | COCC(=O)N1CCN(CC1)C(=O)CCCC#N | COCC(=O)N1CCN(CC1)C(=O)CCCC#N | C12H19N3O3 | 5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxopentanenitrile | null | null | 253.3 | -1.69 | 0 | 4 | 5 | 253.14 | 253.142641 | 73.64 | 18 | 0 | 340 | 0 | 0 | 0 | 0 | 0 | 1 | ["132345748"] | null | [3] | [{"id":"163872658","source":"unichem"},{"id":"132345748","source":"pubchem"}] | ACTIVE | 2018-05-18T10:47:25.000Z | 2025-12-21T08:20:38.000Z | 1 | COCC(=O)N1CCN(CC1)C(=O)CCCC#N | 5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxopentanenitrile | 0 | null | null | null | null | null | null | null | PUBCHEM | null | null | null | {"pubchem_alias":[{"name":"AKOS033790112"},{"name":"Z2185851652"}]} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABCZWDJGIMTRP-HKLFXDKOSA-N | InChI=1S/C32H30BrNO5/c1-30(2,3)39-29(38)34-25-13-9-8-12-23(25)32(28(34)37,21-10-6-5-7-11-21)24-18-26(35)31(4,27(24)36)19-20-14-16-22(33)17-15-20/h5-17,24H,18-19H2,1-4H3/t24-,31-,32-/m1/s1 | [H][C@]1(CC(=O)[C@@](C)(CC2=CC=C(Br)C=C2)C1=O)[C@@]1(C(=O)N(C(=O)OC(C)(C)C)C2=CC=CC=C12)C1=CC=CC=C1 | null | C32H30BrNO5 | null | null | H | 588.5 | 8.24 | 0 | 5 | 6 | 587.13 | null | 80.75 | 39 | 0 | null | 0 | 3 | 0 | 0 | 0 | null | null | null | [0] | [{"id":"2097805326","source":"cas"}] | ACTIVE | 2021-08-16T05:56:47.000Z | 2025-01-03T02:08:41.000Z | 1 | [H][C@]1(CC(=O)[C@@](C)(CC2=CC=C(Br)C=C2)C1=O)[C@@]1(C(=O)N(C(=O)OC(C)(C)C)C2=CC=CC=C12)C1=CC=CC=C1 | tert-butyl (3R)-3-[(1S,3R)-3-[(4-bromophenyl)methyl]-3-methyl-2,4-dioxocyclopentyl]-2-oxo-3-phenyl-2,3-dihydro-1H-indole-1-carboxylate | 0 | [61] | 0 | ["2097805326"] | ["1<ital>H</ital>-Indole-1-carboxylic acid, 3-[(1<ital>S</ital>,3<ital>R</ital>)-3-[(4-bromophenyl)methyl]-3-methyl-2,4-dioxocyclopentyl]-2,3-dihydro-2-oxo-3-phenyl-, 1,1-dimethylethyl ester, (3<ital>R</ital>)-"] | ["1,1-Dimethylethyl (3<ital>R</ital>)-3-[(1<ital>S</ital>,3<ital>R</ital>)-3-[(4-bromophenyl)methyl]-3-methyl-2,4-dioxocyclopentyl]-2,3-dihydro-2-oxo-3-phenyl-1<ital>H</ital>-indole-1-carboxylate"] | C<sub>32</sub>H<sub>30</sub>BrNO<sub>5</sub> | [{"document_id":"74147d55-4c6e-3409-ad0c-f2036da4300d","document_type":"paper","publication_date":"20170508"}] | null | null | null | null | null | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABDGTUKPNKLIU-UHFFFAOYSA-N | InChI=1S/C22H20BrF2N5O3S2/c1-4-32-21-26-18(20(34-3)35-21)12-8-9-17(13(10-12)19(24)25)33-11-14-15(23)6-5-7-16(14)30-22(31)29(2)27-28-30/h5-10,19H,4,11H2,1-3H3 | CCOC1=NC(=C(SC)S1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1 | null | C22H20BrF2N5O3S2 | null | null | null | 584.45 | 8.25 | 0 | 6 | 9 | 583.02 | null | 79.62 | 35 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | null | [0] | [{"id":"1668804407","source":"cas"}] | ACTIVE | 2021-04-07T13:59:21.000Z | 2024-11-27T09:53:29.000Z | 1 | CCOC1=NC(=C(SC)S1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1 | 1-(3-bromo-2-{[2-(difluoromethyl)-4-[2-ethoxy-5-(methylsulfanyl)-1,3-thiazol-4-yl]phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | 0 | [61] | 0 | ["1668804407"] | ["5<ital>H</ital>-Tetrazol-5-one, 1-[3-bromo-2-[[2-(difluoromethyl)-4-[2-ethoxy-5-(methylthio)-4-thiazolyl]phenoxy]methyl]phenyl]-1,4-dihydro-4-methyl-"] | ["1-[3-Bromo-2-[[2-(difluoromethyl)-4-[2-ethoxy-5-(methylthio)-4-thiazolyl]phenoxy]methyl]phenyl]-1,4-dihydro-4-methyl-5<ital>H</ital>-tetrazol-5-one"] | C<sub>22</sub>H<sub>20</sub>BrF<sub>2</sub>N<sub>5</sub>O<sub>3</sub>S<sub>2</sub> | [{"document_id":"36fe02cd-0846-4d4b-9405-80913f0550cc","document_type":"patent","publication_date":"20150305"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABDXXGXCGVZHK-UHFFFAOYSA-N | InChI=1S/C16H16BrClFN/c1-2-20-16(9-11-4-3-5-13(18)8-11)12-6-7-14(17)15(19)10-12/h3-8,10,16,20H,2,9H2,1H3 | CCNC(CC1=CC(=CC=C1)Cl)C2=CC(=C(C=C2)Br)F | CCNC(CC1=CC(=CC=C1)Cl)C2=CC(=C(C=C2)Br)F | C16H16BrClFN | 1-(4-bromo-3-fluorophenyl)-2-(3-chlorophenyl)-N-ethylethanamine | {"alternativeParents":["CHEMONTID:0000188","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0001098","CHEMONTID:0003899","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0001029","CHEMONTID:0002228","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000253","... | null | 356.66 | 5.46 | 1 | 1 | 5 | 355.01 | 355.01387 | 12.03 | 20 | 0 | 292 | 0 | 0 | 1 | 0 | 0 | 1 | ["63526575"] | null | [3] | [{"id":"52150076","source":"unichem"},{"id":"63526575","source":"pubchem"}] | ACTIVE | 2018-03-12T14:35:30.000Z | 2025-10-24T06:51:28.000Z | 1 | CCNC(CC1=CC(Cl)=CC=C1)C1=CC(F)=C(Br)C=C1 | [1-(4-bromo-3-fluorophenyl)-2-(3-chlorophenyl)ethyl](ethyl)amine | 0 | null | null | null | null | null | null | null | null | null | null | null | {"pubchem_alias":[{"name":"AKOS012834851"}]} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABFRQISKADZQP-UHFFFAOYSA-N | InChI=1S/C19H29N3O3/c1-20(19(24)25)18-5-2-4-15-6-7-16(14-17(15)18)22-11-9-21(10-12-22)8-3-13-23/h6-7,14,18,23H,2-5,8-13H2,1H3,(H,24,25) | CN(C1CCCC2=C1C=C(C=C2)N3CCN(CC3)CCCO)C(=O)O | CN(C1CCCC2=C1C=C(C=C2)N3CCN(CC3)CCCO)C(=O)O | C19H29N3O3 | [7-[4-(3-hydroxypropyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid | null | null | 347.46 | -1.1 | 2 | 5 | 5 | 347.22 | 347.220892 | 67.25 | 25 | 0 | 440 | 0 | 0 | 1 | 0 | 0 | 1 | ["132060397"] | null | [6,3] | [{"id":"163517667","source":"unichem"},{"id":"132060397","source":"pubchem"}] | ACTIVE | 2018-05-18T09:02:53.000Z | 2025-10-24T09:00:23.000Z | 1 | CN(C1CCCC2=C1C=C(C=C2)N1CCN(CCCO)CC1)C(O)=O | {7-[4-(3-hydroxypropyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl}(methyl)carbamic acid | 0 | null | null | null | null | null | null | [{"document_id":"b29db2b6-cc72-4c0b-99e7-477f6d2fefce","document_type":"patent","publication_date":"20171102"}] | PUBCHEM | null | null | null | {"pubchem_alias":[{"name":"SCHEMBL19521090"}]} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABFUKVEYDTKFA-GGAORHGYSA-N | InChI=1S/C26H30ClFN3O5/c1-4-21(32)13-23(33)25(34)36(26(35)29-14-17-6-5-7-18(27)12-17)24-22(16(2)3)15-30-31(24)20-10-8-19(28)9-11-20/h5-12,15-16,21,23,32-33H,4,13-14H2,1-3H3,(H,29,35)/t21-,23+/m1/s1 | CC[C@@H](O)C[C@H](O)C(=O)[O](C(=O)NCC1=CC(Cl)=CC=C1)C1=C(C=NN1C1=CC=C(F)C=C1)C(C)C | null | C26H30ClFN3O5 | null | null | V_SMILES | 518.99 | null | 0 | 0 | 11 | 518.19 | null | 118.04 | 36 | 0 | null | 0 | null | null | null | null | null | null | null | [3] | null | ACTIVE | 2021-10-01T20:10:40.000Z | 2021-10-14T05:25:58.000Z | 1 | CC[C@@H](O)C[C@H](O)C(=O)[O](C(=O)NCC1=CC(Cl)=CC=C1)C1=C(C=NN1C1=CC=C(F)C=C1)C(C)C | (2S,4R)-2,4-dihydroxyhexanoyl 1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl N-[(3-chlorophenyl)methyl]carbamate | 0 | null | null | null | null | null | null | null | EXTRACT | null | null | null | null | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABGHQJBUUTCJX-UHFFFAOYSA-O | InChI=1S/C19H28N4O3/c1-4-5-16(24)22-15-8-6-14(7-9-15)12-21-17(25)13-23-11-10-20-18(26)19(23,2)3/h6-9H,4-5,10-13H2,1-3H3,(H,20,26)(H,21,25)(H,22,24)/p+1 | null | null | C19H29N4O3 | null | null | C_NC | 361.465 | null | 4 | 5 | 7 | 361.223417 | null | 99.13 | 26 | 1 | null | 0 | null | null | null | null | null | null | null | [3] | null | ACTIVE | 2018-03-14T02:14:53.000Z | 2021-07-21T06:54:56.000Z | 1 | CCCC(=O)NC1=CC=C(CN=C(O)CN2CC[NH+]=C(O)C2(C)C)C=C1 | 4-({[(4-butanamidophenyl)methyl]-C-hydroxycarbonimidoyl}methyl)-6-hydroxy-5,5-dimethyl-2,3,4,5-tetrahydropyrazin-1-ium | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | ZINC66529825 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABGIUYFZHNNTO-UHFFFAOYSA-N | InChI=1S/C22H18BrClF2N4O3/c1-11-7-19(17(24)8-13(11)14-9-33-20(12(14)2)21(25)26)32-10-15-16(23)5-4-6-18(15)30-22(31)29(3)27-28-30/h4-9,21H,10H2,1-3H3 | CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=COC(C(F)F)=C3C)C(C)=C2)C(Br)=CC=C1 | null | C22H18BrClF2N4O3 | null | null | null | 539.76 | 8.32 | 0 | 4 | 6 | 538.02 | null | 70.64 | 33 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | null | [0] | [{"id":"1668415335","source":"cas"}] | ACTIVE | 2021-04-08T05:44:03.000Z | 2025-06-25T02:23:37.000Z | 1 | CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=COC(C(F)F)=C3C)C(C)=C2)C(Br)=CC=C1 | 1-[3-bromo-2-({2-chloro-4-[5-(difluoromethyl)-4-methylfuran-3-yl]-5-methylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | 0 | [61] | 0 | ["1668415335"] | ["5<ital>H</ital>-Tetrazol-5-one, 1-[3-bromo-2-[[2-chloro-4-[5-(difluoromethyl)-4-methyl-3-furanyl]-5-methylphenoxy]methyl]phenyl]-1,4-dihydro-4-methyl-"] | ["1-[3-Bromo-2-[[2-chloro-4-[5-(difluoromethyl)-4-methyl-3-furanyl]-5-methylphenoxy]methyl]phenyl]-1,4-dihydro-4-methyl-5<ital>H</ital>-tetrazol-5-one"] | C<sub>22</sub>H<sub>18</sub>BrClF<sub>2</sub>N<sub>4</sub>O<sub>3</sub> | [{"document_id":"36fe02cd-0846-4d4b-9405-80913f0550cc","document_type":"patent","publication_date":"20150305"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABGNLRLCBSCRH-JHEVHPAHSA-N | InChI=1S/C44H71N11O19/c1-6-20(4)34(44(73)74)53-40(69)27(18-33(63)64)51-39(68)26(16-19(2)3)52-42(71)35(21(5)56)54-38(67)25(11-14-32(61)62)49-37(66)24(10-13-31(59)60)48-36(65)23(9-12-29(46)57)50-41(70)28-8-7-15-55(28)43(72)22(45)17-30(47)58/h19-28,34-35,56H,6-18,45H2,1-5H3,(H2,46,57)(H2,47,58)(H,48,65)(H,49,66)(H,50,70)(... | CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(O)=O | null | C44H71N11O19 | null | null | null | 1,058.11 | null | 15 | 20 | 34 | 1,057.49 | null | 505.64 | 74 | 0 | null | 0 | null | null | null | null | null | null | null | [1,4,3] | [{"id":"2051241213","source":"cas"}] | ACTIVE | 2022-04-22T10:50:08.000Z | 2024-10-12T06:25:34.000Z | 1 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(O)=O | (2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-methylpentanoic acid | 0 | [61] | null | ["2051241213"] | ["L-Isoleucine, L-asparaginyl-L-prolyl-L-glutaminyl-L-α-glutamyl-L-α-glutamyl-L-threonyl-L-leucyl-L-α-aspartyl-"] | null | C<sub>44</sub>H<sub>71</sub>N<sub>11</sub>O<sub>19</sub> | [{"document_id":"3201ee63-e6e6-4b68-8268-dfe1f933c16e","document_type":"patent","publication_date":"20161027"}] | null | null | null | null | null | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABGPRFJLBQYPK-ALBACLGNSA-N | InChI=1S/C23H34O5S/c1-16-17(13-14-29-16)9-10-18(28-2)11-12-20-19(21(24)15-22(20)25)7-5-3-4-6-8-23(26)27/h3,5,11-14,18-22,24-25H,4,6-10,15H2,1-2H3,(H,26,27)/t18?,19-,20?,21?,22?/m1/s1 | CC1=C(C=CS1)CCC(C=CC2[C@H](C(CC2O)O)CC=CCCCC(=O)O)OC | CC1=C(C=CS1)CCC(C=CC2C(CC(C2CC=CCCCC(=O)O)O)O)OC | C23H34O5S | 7-[(1R)-3,5-dihydroxy-2-[3-methoxy-5-(2-methylthiophen-3-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid | null | H | 422.58 | 3.49 | 3 | 5 | 12 | 422.21 | 422.212695 | 86.99 | 29 | 0 | 549 | 0 | 1 | 4 | 0 | 2 | 1 | ["91226530"] | null | [6,3] | [{"id":"98729160","source":"unichem"},{"id":"91226530","source":"pubchem"}] | ACTIVE | 2018-03-13T18:15:54.000Z | 2026-01-21T05:55:47.000Z | 1 | COC(CCC1=C(C)SC=C1)C=CC1C(O)CC(O)[C@@H]1CC=CCCCC(O)=O | 7-[(1R)-3,5-dihydroxy-2-[3-methoxy-5-(2-methylthiophen-3-yl)pent-1-en-1-yl]cyclopentyl]hept-5-enoic acid | 0 | null | null | null | null | null | null | null | null | null | null | null | null | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABHRTRMGHJLCI-UHFFFAOYSA-N | InChI=1S/C20H27N3O3/c1-13(2)11-22(12-19(21)24)20(25)18-10-14(3)23(15(18)4)16-6-8-17(26-5)9-7-16/h6-10,13H,11-12H2,1-5H3,(H2,21,24) | null | null | C20H27N3O3 | null | null | null | 357.454 | null | 2 | 4 | 7 | 357.205242 | null | 78.55 | 26 | 0 | null | 0 | null | null | null | null | null | null | null | [3] | [{"id":"143600786","source":"unichem"}] | ACTIVE | 2018-03-12T23:45:11.000Z | 2025-01-09T10:55:15.000Z | 1 | COC1=CC=C(C=C1)N1C(C)=CC(C(=O)N(CC(C)C)CC(O)=N)=C1C | 2-{1-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-N-(2-methylpropyl)formamido}ethanimidic acid | null | null | null | null | null | null | null | null | null | MCULE-9632784322 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABIBDJHSKIMJK-UHFFFAOYSA-N | InChI=1S/C11H21N3O6S/c1-21-3-2-7(11(19)20)13-10(18)8(5-16)14-9(17)6(12)4-15/h6-8,15-16H,2-5,12H2,1H3,(H,13,18)(H,14,17)(H,19,20) | CSCCC(C(=O)O)NC(=O)C(CO)NC(=O)C(CO)N | CSCCC(C(=O)O)NC(=O)C(CO)NC(=O)C(CO)N | C11H21N3O6S | 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid | {"alternativeParents":["CHEMONTID:0004143","CHEMONTID:0002402","CHEMONTID:0002309","CHEMONTID:0004316","CHEMONTID:0001423","CHEMONTID:0000341","CHEMONTID:0001663","CHEMONTID:0004176","CHEMONTID:0003260","CHEMONTID:0001205","CHEMONTID:0003862","CHEMONTID:0001137","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000455... | null | 323.36 | -6.07 | 6 | 7 | 10 | 323.12 | 323.115107 | 161.98 | 21 | 0 | 368 | 0 | 0 | 3 | 0 | 0 | 1 | ["18224085"] | null | [3] | [{"id":"52391413","source":"unichem"},{"id":"18224085","source":"pubchem"}] | ACTIVE | 2018-03-13T22:01:54.000Z | 2026-01-20T07:52:37.000Z | 1 | CSCCC(NC(=O)C(CO)NC(=O)C(N)CO)C(O)=O | 2-[2-(2-amino-3-hydroxypropanamido)-3-hydroxypropanamido]-4-(methylsulfanyl)butanoic acid | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABIMAQMSNWOJY-UHFFFAOYSA-N | InChI=1S/C12H22Si/c1-11(10-13(2,3,4)5)12-8-6-7-9-12/h6-9,11H,10H2,1-5H3 | CC(C[Si](C)(C)(C)C)C1=CC=C[CH]1 | null | C12H22Si | null | null | R_V | 194.393 | null | 0 | 0 | 3 | 194.149077 | null | null | 13 | 0 | null | 0 | null | null | null | null | null | null | null | [3] | null | ACTIVE | 2018-05-14T09:29:33.000Z | 2021-07-21T11:28:58.000Z | 1 | CC(C[Si](C)(C)(C)C)C1=CC=C[CH]1 | [2-(cyclopenta-1,3-dien-1-yl)propyl]tetramethyl-λ⁵-silane | null | null | null | null | null | null | null | null | EXTRACT | null | null | null | null | null | null | null | null | null | ["3′-三甲基甲硅烷基-5′-异丙基-环戊二烯基"] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABJBNVHWJZMGP-YCDCTEKBSA-N | InChI=1S/C54H63N9O10S/c1-31-6-3-4-7-37(31)40-8-5-16-60(40)34-23-54(24-34)13-17-59(18-14-54)42-10-9-38(51(55)64)49(62-41-12-19-69-30-47(41)73-53-44(62)20-33-11-15-56-52(33)58-53)50(42)74(67,68)36-21-43(63(65)66)48-45(22-36)72-29-39(57-48)46-25-61(32(2)26-71-46)35-27-70-28-35/h3-4,6-7,9-11,15,20-22,32,34-35,39-41,46-47,5... | C[C@@H]1CO[C@H](CN1C2COC2)[C@H]3COC4=CC(=CC(=C4N3)[N+](=O)[O-])S(=O)(=O)C5=C(C=CC(=C5N6[C@H]7CCOC[C@H]7OC8=C6C=C9C=CNC9=N8)C(=O)N)N1CCC2(CC1)CC(C2)N1CCC[C@H]1C1=CC=CC=C1C | CC1COC(CN1C2COC2)C3COC4=CC(=CC(=C4N3)[N+](=O)[O-])S(=O)(=O)C5=C(C=CC(=C5N6C7CCOCC7OC8=C6C=C9C=CNC9=N8)C(=O)N)N1CCC2(CC1)CC(C2)N1CCCC1C1=CC=CC=C1C | C54H63N9O10S | 2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(2R,5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide | null | null | 1,030.21 | 6 | 3 | 16 | 10 | 1,029.44 | 1,029.44 | 220.19 | 74 | 0 | 2,140 | 0 | 6 | 0 | 0 | 0 | 1 | ["171586727"] | null | null | [{"id":"171586727","source":"pubchem"}] | ACTIVE | 2024-07-02T08:05:53.000Z | 2024-12-27T04:34:11.000Z | 1 | C[C@@H]1CO[C@H](CN1C1COC1)[C@H]1COC2=CC(=CC(=C2N1)[N+]([O-])=O)S(=O)(=O)C1=C(C=CC(C(N)=O)=C1N1[C@H]2CCOC[C@H]2OC2=C1C=C1C=CNC1=N2)N1CCC2(CC(C2)N2CCC[C@H]2C2=CC=CC=C2C)CC1 | 2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.0³,⁸.0¹²,¹⁶]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-{[(3R)-3-[(2R,5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl}-4-{2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl}benzamide | 0 | null | null | null | null | null | null | null | PUBCHEM | null | null | null | null | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABJGWBDQUVLBL-UHFFFAOYSA-N | InChI=1S/C20H11ClO4/c21-11-5-7-12(8-6-11)25-13-9-16-18(17(22)10-13)20(24)15-4-2-1-3-14(15)19(16)23/h1-10,22H | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)OC4=CC=C(C=C4)Cl)O | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)OC4=CC=C(C=C4)Cl)O | C20H11ClO4 | 3-(4-chlorophenoxy)-1-hydroxyanthracene-9,10-dione | null | null | 350.75 | 4.76 | 1 | 3 | 2 | 350.03 | 350.034587 | 63.6 | 25 | 0 | 528 | 0 | 0 | 0 | 0 | 0 | 1 | null | null | [5,3] | [{"id":"195279212","source":"unichem"}] | ACTIVE | 2018-03-14T10:34:23.000Z | 2025-09-22T09:39:09.000Z | 1 | OC1=CC(OC2=CC=C(Cl)C=C2)=CC2=C1C(=O)C1=CC=CC=C1C2=O | 3-(4-chlorophenoxy)-1-hydroxy-9,10-dihydroanthracene-9,10-dione | 0 | null | null | null | null | null | null | null | null | null | {"ch":2,"gb":1} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABJVLSVJPKDSV-UHFFFAOYSA-N | InChI=1S/C18H13ClFNO3S/c1-23-12-7-5-11(6-8-12)17-21-16(10-25-17)18(22)24-9-13-14(19)3-2-4-15(13)20/h2-8,10H,9H2,1H3 | COC1=CC=C(C=C1)C2=NC(=CS2)C(=O)OCC3=C(C=CC=C3Cl)F | COC1=CC=C(C=C1)C2=NC(=CS2)C(=O)OCC3=C(C=CC=C3Cl)F | C18H13ClFNO3S | (2-chloro-6-fluorophenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate | {"alternativeparents":["CHEMONTID:0002007","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0002634","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000394... | null | 377.81 | 5 | 0 | 3 | 6 | 377.02887 | 377.02887 | 76.7 | 25 | 0 | 450 | 0 | 0 | 0 | 0 | 0 | 1 | ["9134870"] | null | [3] | [{"id":"9134870","source":"pubchem"},{"id":"64001026","source":"unichem"}] | ACTIVE | 2018-03-13T19:51:57.000Z | 2025-10-23T21:47:36.000Z | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | {"pubchem_alias":[{"name":"AKOS006565202"}]} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABJXOIIJSHOMU-UHFFFAOYSA-N | InChI=1S/C29H29N5/c1-4-8-27-32-28-20(2)17-23(29-31-24-10-5-6-11-25(24)33(29)3)18-26(28)34(27)19-22-14-12-21(13-15-22)9-7-16-30/h5-6,10-15,17-18H,4,7-9,19H2,1-3H3 | CCCC1=NC2=C(C)C=C(C=C2N1CC1=CC=C(CCC#N)C=C1)C1=NC2=CC=CC=C2N1C | CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)CCC#N)C4=NC5=CC=CC=C5N4C)C | C29H29N5 | 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]propanenitrile | {"alternativeParents":["CHEMONTID:0002311","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000294","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","substituents":["Benzimidazol... | null | 447.59 | 6.55 | 0 | 3 | 7 | 447.24 | 447.2423 | 59.43 | 34 | 0 | 709 | 0 | 0 | 0 | 0 | 0 | 1 | ["46180464"] | null | [0] | [{"id":"1207604065","source":"cas"},{"id":"46180464","source":"pubchem"},{"id":"33384893","source":"unichem"}] | ACTIVE | 2018-03-13T00:38:33.000Z | 2025-04-28T02:04:52.000Z | 1 | CCCC1=NC2=C(C)C=C(C=C2N1CC1=CC=C(CCC#N)C=C1)C1=NC2=CC=CC=C2N1C | 3-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)propanenitrile | 0 | [61] | 1 | ["1207604065"] | ["Benzenepropanenitrile, 4-[(1,4′-dimethyl-2′-propyl[2,6′-bi-1<ital>H</ital>-benzimidazol]-1′-yl)methyl]-"] | ["4-[(1,4′-Dimethyl-2′-propyl[2,6′-bi-1<ital>H</ital>-benzimidazol]-1′-yl)methyl]benzenepropanenitrile"] | C<sub>29</sub>H<sub>29</sub>N<sub>5</sub> | [{"document_id":"c8b4c2dc-cf9d-39db-a9fd-8473bbc024cd","document_type":"paper","publication_date":"20100114"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABKDZODFOFOLQ-UHFFFAOYSA-N | InChI=1S/C21H21ClN6S/c1-14(2)19-9-15(19)3-8-18-10-24-21(29-18)20(11-28-13-23-12-25-28)27-26-17-6-4-16(22)5-7-17/h4-7,10,12-15,19,26H,9,11H2,1-2H3 | CC(C)C1CC1C#CC1=CN=C(S1)C(CN1C=NC=N1)=NNC1=CC=C(Cl)C=C1 | null | C21H21ClN6S | null | null | null | 424.95 | 4.24 | 1 | 5 | 8 | 424.12 | null | 67.99 | 29 | 0 | null | 0 | 0 | 2 | 0 | 1 | null | null | null | [0] | [{"id":"1461905872","source":"cas"}] | ACTIVE | 2021-04-08T01:29:23.000Z | 2025-06-18T02:04:11.000Z | 1 | CC(C)C1CC1C#CC1=CN=C(S1)C(CN1C=NC=N1)=NNC1=CC=C(Cl)C=C1 | 1-{2-[2-(4-chlorophenyl)hydrazin-1-ylidene]-2-(5-{2-[2-(propan-2-yl)cyclopropyl]ethynyl}-1,3-thiazol-2-yl)ethyl}-1H-1,2,4-triazole | 0 | [61] | 0 | ["1461905872"] | ["Ethanone, 1-[5-[2-[2-(1-methylethyl)cyclopropyl]ethynyl]-2-thiazolyl]-2-(1<ital>H</ital>-1,2,4-triazol-1-yl)-, 2-(4-chlorophenyl)hydrazone"] | ["1-[5-[2-[2-(1-Methylethyl)cyclopropyl]ethynyl]-2-thiazolyl]-2-(1<ital>H</ital>-1,2,4-triazol-1-yl)ethanone 2-(4-chlorophenyl)hydrazone"] | C<sub>21</sub>H<sub>21</sub>ClN<sub>6</sub>S | [{"document_id":"9d22921e-ca13-4c07-8a34-bc0b4b7b002b","document_type":"patent","publication_date":"20131003"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABKITRADJWSMR-UHFFFAOYSA-N | InChI=1S/C23H34O2/c1-5-6-7-8-16(3)17(4)19-11-12-21-22(23(19)24)20-13-15(2)9-10-18(20)14-25-21/h11-12,15-17,24H,5-10,13-14H2,1-4H3 | CCCCCC(C)C(C)C1=C(O)C2=C(OCC3=C2CC(C)CC3)C=C1 | null | C23H34O2 | null | null | null | 342.52 | null | 1 | 2 | 6 | 342.26 | null | 29.46 | 25 | 0 | null | 0 | null | null | null | null | null | null | null | [5,3] | null | ACTIVE | 2018-10-16T09:28:02.000Z | 2024-07-20T00:48:01.000Z | 1 | CCCCCC(C)C(C)C1=C(O)C2=C(OCC3=C2CC(C)CC3)C=C1 | 9-methyl-2-(3-methyloctan-2-yl)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-ol | 0 | null | null | null | null | null | null | [{"document_id":"f334a24b-3756-497e-aa3a-b34d0ac07e6c","document_type":"patent","publication_date":"19770216"}] | EXTRACT | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABKNKDDWHSYHM-UHFFFAOYSA-N | InChI=1S/C16H15NO3/c1-12(19)20-15-9-7-13(8-10-15)16-6-2-4-14(17-16)5-3-11-18/h2,4,6-11H,3,5H2,1H3 | CC(=O)OC1=CC=C(C=C1)C2=CC=CC(=N2)CCC=O | CC(=O)OC1=CC=C(C=C1)C2=CC=CC(=N2)CCC=O | C16H15NO3 | [4-[6-(3-oxopropyl)pyridin-2-yl]phenyl] acetate | null | null | 269.3 | 1.87 | 0 | 3 | 6 | 269.11 | 269.105193 | 56.26 | 20 | 0 | 324 | 0 | 0 | 0 | 0 | 0 | 1 | ["57833823"] | null | [0] | [{"id":"51613953","source":"unichem"},{"id":"1214936625","source":"cas"},{"id":"57833823","source":"pubchem"},{"id":"layout-AEM","source":"ocsr_overlap_old"}] | ACTIVE | 2018-03-13T03:45:28.000Z | 2026-02-20T13:47:19.000Z | 1 | CC(=O)OC1=CC=C(C=C1)C1=CC=CC(CCC=O)=N1 | 4-[6-(3-oxopropyl)pyridin-2-yl]phenyl acetate | 0 | [61] | 1 | ["1214936625"] | ["2-Pyridinepropanal, 6-[4-(acetyloxy)phenyl]-"] | ["6-[4-(Acetyloxy)phenyl]-2-pyridinepropanal"] | C<sub>16</sub>H<sub>15</sub>NO<sub>3</sub> | [{"publication_date":"20050721","document_id":"93144a66-9337-4dde-b0c8-c2c4180471a2","document_type":"patent"}] | null | null | {"us":1} | null | {"pubchem_alias":[{"name":"SCHEMBL13680840"}]} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABMFBDFDHHRFT-UHFFFAOYSA-N | InChI=1S/C18H13ClF7N5O2S/c1-2-34(33)14-12(30-15-28-10(19)6-7-31(14)15)29-13(32)8-4-3-5-9(11(8)27)16(20,21)17(22,23)18(24,25)26/h3-7H,2,27H2,1H3,(H,29,32) | CC[S](=O)C1=C(NC(=O)C2=C(N)C(=CC=C2)C(F)(F)C(F)(F)C(F)(F)F)N=C2N=C(Cl)C=CN12 | null | C18H13ClF7N5O2S | null | null | null | 531.83 | 4.86 | 2 | 5 | 7 | 531.04 | null | 102.38 | 34 | 0 | null | 0 | 0 | 1 | 0 | 0 | null | null | null | [0] | [{"id":"2582203925","source":"cas"}] | ACTIVE | 2021-04-07T08:36:38.000Z | 2025-05-27T01:57:05.000Z | 1 | CCS(=O)C1=C(NC(=O)C2=C(N)C(=CC=C2)C(F)(F)C(F)(F)C(F)(F)F)N=C2N=C(Cl)C=CN12 | 2-amino-N-[7-chloro-3-(ethanesulfinyl)imidazo[1,2-a]pyrimidin-2-yl]-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzamide | 0 | [61] | 0 | ["2582203925"] | ["Benzamide, 2-amino-<ital>N</ital>-[7-chloro-3-(ethylsulfinyl)imidazo[1,2-<ital>a</ital>]pyrimidin-2-yl]-3-(1,1,2,2,3,3,3-heptafluoropropyl)-"] | ["2-Amino-<ital>N</ital>-[7-chloro-3-(ethylsulfinyl)imidazo[1,2-<ital>a</ital>]pyrimidin-2-yl]-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzamide"] | C<sub>18</sub>H<sub>13</sub>ClF<sub>7</sub>N<sub>5</sub>O<sub>2</sub>S | [{"document_id":"d9e9c954-2309-45aa-bc6d-99221e21373b","document_type":"patent","publication_date":"20201126"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABMJLKYNGXVJW-LYXWDPSCSA-N | InChI=1S/C16H13NO3/c18-16(19-14-8-3-1-4-9-14)12-7-13-17-20-15-10-5-2-6-11-15/h1-13H/b12-7+,17-13+ | C1=CC=C(C=C1)OC(=O)/C=C/C=N/OC2=CC=CC=C2 | C1=CC=C(C=C1)OC(=O)C=CC=NOC2=CC=CC=C2 | C16H13NO3 | phenyl (E,4E)-4-phenoxyiminobut-2-enoate | null | H | 267.28 | 4.42 | 0 | 3 | 6 | 267.09 | 267.089543 | 47.89 | 20 | 0 | 340 | 0 | 0 | 0 | 2 | 0 | 1 | ["177404815"] | J3.347.729E | [0] | [{"id":"1627149885","source":"cas"},{"id":"101259865","source":"unichem"},{"id":"177404815","source":"pubchem"}] | ACTIVE | 2018-03-13T20:25:53.000Z | 2025-11-20T14:59:48.000Z | 1 | O=C(OC1=CC=CC=C1)\C=C\C=N\OC1=CC=CC=C1 | phenyl (2E,4E)-4-(phenoxyimino)but-2-enoate | 0 | [61] | 1 | ["1627149885"] | ["2-Butenoic acid, 4-(phenoxyimino)-, phenyl ester, (2<ital>E</ital>,4<ital>E</ital>)-"] | ["Phenyl (2<ital>E</ital>,4<ital>E</ital>)-4-(phenoxyimino)-2-butenoate"] | C<sub>16</sub>H<sub>13</sub>NO<sub>3</sub> | [{"document_id":"9bfa0333-83ab-3e0b-ae41-84b997606cce","document_type":"paper","publication_date":"20140327"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABMLMKVTQYYNL-UHFFFAOYSA-N | InChI=1S/C19H27FN2O3/c1-3-11-21(14-19(24)25-4-2)13-18(23)22(16-9-10-16)12-15-7-5-6-8-17(15)20/h5-8,16H,3-4,9-14H2,1-2H3 | null | null | C19H27FN2O3 | null | null | null | 350.434 | null | 0 | 3 | 11 | 350.200571 | null | 49.85 | 25 | 0 | null | 0 | null | null | null | null | null | null | null | [3] | null | ACTIVE | 2018-03-13T19:21:00.000Z | 2021-07-19T14:32:07.000Z | 1 | CCCN(CC(=O)OCC)CC(=O)N(CC1=CC=CC=C1F)C1CC1 | ethyl 2-[({cyclopropyl[(2-fluorophenyl)methyl]carbamoyl}methyl)(propyl)amino]acetate | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | ZINC67409903 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABMLMKVTQYYNL-UHFFFAOYSA-O | InChI=1S/C19H27FN2O3/c1-3-11-21(14-19(24)25-4-2)13-18(23)22(16-9-10-16)12-15-7-5-6-8-17(15)20/h5-8,16H,3-4,9-14H2,1-2H3/p+1 | null | null | C19H28FN2O3 | null | null | C_NC | 351.442 | null | 1 | 2 | 11 | 351.207847 | null | 51.05 | 25 | 1 | null | 0 | null | null | null | null | null | null | null | [3] | null | ACTIVE | 2018-03-13T11:48:00.000Z | 2021-07-21T15:04:00.000Z | 1 | CCC[NH+](CC(=O)OCC)CC(=O)N(CC1=CC=CC=C1F)C1CC1 | ({cyclopropyl[(2-fluorophenyl)methyl]carbamoyl}methyl)(2-ethoxy-2-oxoethyl)propylazanium | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | ZINC67409903 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABNTSMUYZINKV-UHFFFAOYSA-N | InChI=1S/C21H24F4N4O2/c1-3-28(10-5-4-9-22)17-11-14(2)26-20-19(17)27-18(30)13-29(20)15-7-6-8-16(12-15)31-21(23,24)25/h6-8,11-12H,3-5,9-10,13H2,1-2H3,(H,27,30) | CCN(CCCCF)C1=C2NC(=O)CN(C3=CC(OC(F)(F)F)=CC=C3)C2=NC(C)=C1 | null | C21H24F4N4O2 | null | null | null | 440.44 | 5.09 | 1 | 5 | 9 | 440.18 | null | 57.7 | 31 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | null | [0] | [{"id":"1241411540","source":"cas"}] | ACTIVE | 2021-04-07T19:42:53.000Z | 2025-04-28T01:52:40.000Z | 1 | CCN(CCCCF)C1=C2NC(=O)CN(C3=CC(OC(F)(F)F)=CC=C3)C2=NC(C)=C1 | 8-[ethyl(4-fluorobutyl)amino]-6-methyl-4-[3-(trifluoromethoxy)phenyl]-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one | 0 | [61] | 0 | ["1241411540"] | ["Pyrido[2,3-<ital>b</ital>]pyrazin-2(1<ital>H</ital>)-one, 8-[ethyl(4-fluorobutyl)amino]-3,4-dihydro-6-methyl-4-[3-(trifluoromethoxy)phenyl]-"] | ["8-[Ethyl(4-fluorobutyl)amino]-3,4-dihydro-6-methyl-4-[3-(trifluoromethoxy)phenyl]pyrido[2,3-<ital>b</ital>]pyrazin-2(1<ital>H</ital>)-one"] | C<sub>21</sub>H<sub>24</sub>F<sub>4</sub>N<sub>4</sub>O<sub>2</sub> | [{"document_id":"0181a1ee-10a6-4a21-91ea-4d12d5c5cda2","document_type":"patent","publication_date":"20100826"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABOJDNMLHOILS-UHFFFAOYSA-N | InChI=1S/C18H27N3O2/c1-13(2)19-12-17(22)20-16-6-4-15(5-7-16)18(23)21-10-8-14(3)9-11-21/h4-7,13-14,19H,8-12H2,1-3H3,(H,20,22) | CC1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)CNC(C)C | CC1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)CNC(C)C | C18H27N3O2 | N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(propan-2-ylamino)acetamide | null | null | 317.433 | 2.2 | 2 | 3 | 5 | 317.210327 | 317.21 | 61.4 | 23 | 0 | 395 | 0 | 0 | 0 | 0 | 0 | 1 | ["54818034"] | null | [3] | [{"id":"54818034","source":"pubchem"},{"id":"44405641","source":"unichem"}] | ACTIVE | 2018-03-12T13:49:02.000Z | 2025-01-06T06:23:43.000Z | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABOQXPIOPISQR-UHFFFAOYSA-N | InChI=1S/C21H24N2O4/c1-12(2)9-19(24)22-17-8-7-15(10-14(17)4)20(25)23-18-11-16(21(26)27)6-5-13(18)3/h5-8,10-12H,9H2,1-4H3,(H,22,24)(H,23,25)(H,26,27) | CC1=C(C=C(C=C1)C(=O)O)NC(=O)C2=CC(=C(C=C2)NC(=O)CC(C)C)C | CC1=C(C=C(C=C1)C(=O)O)NC(=O)C2=CC(=C(C=C2)NC(=O)CC(C)C)C | C21H24N2O4 | 4-methyl-3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]benzoic acid | null | null | 368.433 | 3.5 | 3 | 4 | 6 | 368.173607 | 368.1736 | 95.5 | 27 | 0 | 548 | 0 | 0 | 0 | 0 | 0 | 1 | ["119219417"] | null | [3] | [{"id":"119219417","source":"pubchem"},{"id":"145881842","source":"unichem"}] | ACTIVE | 2018-03-12T12:42:27.000Z | 2025-10-24T05:24:27.000Z | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | {"pubchem_alias":[{"name":"AKOS025519245"}]} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABOWCZLJXPXCA-FSGMKPHLSA-N | InChI=1S/C22H27N5O2/c1-22(2)13-27(21(29)16-9-14(16)11-23)12-19(22)25(3)20(28)10-17-15-7-5-6-8-18(15)26(4)24-17/h5-8,14,16,19H,9-10,12-13H2,1-4H3/t14-,16+,19?/m0/s1 | CC1(CN(CC1N(C)C(=O)CC2=NN(C3=CC=CC=C32)C)C(=O)[C@@H]4C[C@H]4C#N)C | CC1(CN(CC1N(C)C(=O)CC2=NN(C3=CC=CC=C32)C)C(=O)C4CC4C#N)C | C22H27N5O2 | N-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-4,4-dimethylpyrrolidin-3-yl]-N-methyl-2-(1-methylindazol-3-yl)acetamide | null | null | 393.49 | 1.26 | 0 | 4 | 4 | 393.22 | 393.216475 | 82.23 | 29 | 0 | 728 | 0 | 2 | 1 | 0 | 0 | 1 | ["167803361"] | null | null | [{"id":"198888647","source":"unichem"},{"id":"167803361","source":"pubchem"}] | ACTIVE | 2023-05-05T03:01:18.000Z | 2025-12-21T14:02:18.000Z | 1 | CN(C1CN(CC1(C)C)C(=O)[C@@H]1C[C@H]1C#N)C(=O)CC1=NN(C)C2=CC=CC=C12 | N-{1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-4,4-dimethylpyrrolidin-3-yl}-N-methyl-2-(1-methyl-1H-indazol-3-yl)acetamide | 0 | null | null | null | null | null | null | null | PUBCHEM | null | null | null | {"pubchem_alias":[{"name":"Z7865665481"}]} | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABPQKKYWTYYSS-UHFFFAOYSA-N | InChI=1S/C25H26ClF2N3O4S/c1-7-31-22(32)18(19(21(26)30-31)34-24(33)35-25(4,5)6)17-16-10-14(11-29)8-12(2)15(16)9-13(3)20(17)36-23(27)28/h8,10,13,23H,7,9H2,1-6H3 | CCN1N=C(Cl)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(SC(F)F)C(C)CC2=C(C)C=C(C=C12)C#N | null | C25H26ClF2N3O4S | null | null | null | 538.01 | 5.87 | 0 | 5 | 8 | 537.13 | null | 91.99 | 36 | 0 | null | 0 | 0 | 1 | 0 | 0 | null | null | null | [0] | [{"id":"2268280391","source":"cas"}] | ACTIVE | 2021-04-07T18:44:29.000Z | 2025-05-14T02:38:00.000Z | 1 | CCN1N=C(Cl)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(SC(F)F)C(C)CC2=C(C)C=C(C=C12)C#N | tert-butyl 3-chloro-5-{7-cyano-2-[(difluoromethyl)sulfanyl]-3,5-dimethyl-3,4-dihydronaphthalen-1-yl}-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate | 0 | [61] | 0 | ["2268280391"] | ["Carbonic acid, 3-chloro-5-[7-cyano-2-[(difluoromethyl)thio]-3,4-dihydro-3,5-dimethyl-1-naphthalenyl]-1-ethyl-1,6-dihydro-6-oxo-4-pyridazinyl 1,1-dimethylethyl ester"] | ["3-Chloro-5-[7-cyano-2-[(difluoromethyl)thio]-3,4-dihydro-3,5-dimethyl-1-naphthalenyl]-1-ethyl-1,6-dihydro-6-oxo-4-pyridazinyl 1,1-dimethylethyl carbonate"] | C<sub>25</sub>H<sub>26</sub>ClF<sub>2</sub>N<sub>3</sub>O<sub>4</sub>S | [{"document_id":"2ef179d1-3bd1-40c3-b02b-6f775a7e6355","document_type":"patent","publication_date":"20190103"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABQEKQSWFZNEJ-UHFFFAOYSA-N | InChI=1S/C27H27N3O3/c1-4-25-29-24(18(3)30(25)16-26(31)32)14-19-9-11-22(12-10-19)28-27(33)23-15-21-8-6-5-7-20(21)13-17(23)2/h5-13,15H,4,14,16H2,1-3H3,(H,28,33)(H,31,32) | CCC1=NC(CC2=CC=C(NC(=O)C3=CC4=CC=CC=C4C=C3C)C=C2)=C(C)N1CC(O)=O | CCC1=NC(CC2=CC=C(NC(=O)C3=CC4=CC=CC=C4C=C3C)C=C2)=C(C)N1CC(O)=O | C27H27N3O3 | null | null | null | 441.53 | 2.74 | 2 | 4 | 7 | 441.21 | null | 84.22 | 33 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | null | null | [{"id":"layout-AEM","source":"ocsr_overlap_old"}] | ACTIVE | 2025-12-03T18:20:41.000Z | 2025-12-08T01:47:28.000Z | 1 | CCC1=NC(CC2=CC=C(NC(=O)C3=CC4=CC=CC=C4C=C3C)C=C2)=C(C)N1CC(O)=O | 2-(2-ethyl-5-methyl-4-{[4-(3-methylnaphthalene-2-amido)phenyl]methyl}-1H-imidazol-1-yl)acetic acid | 0 | null | null | null | null | null | null | [{"document_id":"044e03fb-2b6c-41de-a41c-69c3408c31ad","document_type":"patent","publication_date":"20130522"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABQOEXETDTNJN-UHFFFAOYSA-N | InChI=1S/C20H31NO2/c22-20(17-23-19-15-11-8-12-16-19)21-18-13-9-6-4-2-1-3-5-7-10-14-18/h8,11-12,15-16,18H,1-7,9-10,13-14,17H2,(H,21,22) | C1CCCCCC(CCCCC1)NC(=O)COC2=CC=CC=C2 | C1CCCCCC(CCCCC1)NC(=O)COC2=CC=CC=C2 | C20H31NO2 | N-cyclododecyl-2-phenoxyacetamide | {"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001663","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002341","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co... | null | 317.47 | 4.68 | 1 | 2 | 4 | 317.24 | 317.235479 | 38.33 | 23 | 0 | 301 | 0 | 0 | 0 | 0 | 0 | 1 | ["675186"] | null | [3] | [{"id":"4829869","source":"unichem"},{"id":"675186","source":"pubchem"}] | ACTIVE | 2018-03-13T17:09:39.000Z | 2025-12-21T14:25:13.000Z | 1 | O=C(COC1=CC=CC=C1)NC1CCCCCCCCCCC1 | N-cyclododecyl-2-phenoxyacetamide | 0 | null | null | null | null | null | null | null | null | MCULE-7188764574 | null | null | {"pubchem_alias":[{"name":"AF-399/11787025"},{"name":"AKOS002274409"},{"name":"N-cyclododecyl-2-phenoxyacetamide"},{"name":"Oprea1_493224"},{"name":"ST053651"}]} | null | null | ZINC000000037940 | 1846034 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABQSYUKSLFMAY-SWGQDTFXSA-N | InChI=1S/C24H16F3N5O5/c25-24(26,27)37-19-9-7-17(8-10-19)31-14-29-22(30-31)12-2-15-1-11-21(36-23(28)33)20(13-15)16-3-5-18(6-4-16)32(34)35/h1-14H,(H2,28,33)/b12-2+ | C1=CC(=CC=C1C2=C(C=CC(=C2)/C=C/C3=NN(C=N3)C4=CC=C(C=C4)OC(F)(F)F)OC(=O)N)[N+](=O)[O-] | C1=CC(=CC=C1C2=C(C=CC(=C2)C=CC3=NN(C=N3)C4=CC=C(C=C4)OC(F)(F)F)OC(=O)N)[N+](=O)[O-] | C24H16F3N5O5 | [2-(4-nitrophenyl)-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl] carbamate | null | null | 511.42 | 7.48 | 1 | 6 | 9 | 511.11 | 511.110353 | 135.4 | 37 | 0 | 810 | 0 | 0 | 0 | 1 | 0 | 1 | ["157049953"] | null | [6,3] | [{"id":"157049953","source":"pubchem"}] | ACTIVE | 2022-02-08T01:30:05.000Z | 2026-01-21T06:54:30.000Z | 1 | NC(=O)OC1=C(C=C(\C=C\C2=NN(C=N2)C2=CC=C(OC(F)(F)F)C=C2)C=C1)C1=CC=C(C=C1)[N+]([O-])=O | 4'-nitro-5-[(E)-2-{1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl}ethenyl]-[1,1'-biphenyl]-2-yl carbamate | 0 | null | null | null | null | null | null | [{"document_id":"5a24bc9b-5314-432f-9822-711334e99a98","document_type":"patent","publication_date":"20210702"}] | PUBCHEM | null | null | null | {"pubchem_alias":[{"name":"SCHEMBL28614901"}]} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABRBYZHMMHRCW-UHFFFAOYSA-N | InChI=1S/C8H10N6O/c15-8-12-11-7-2-1-6(13-14(7)8)10-5-3-9-4-5/h1-2,5,9H,3-4H2,(H,10,13)(H,12,15) | C1C(CN1)NC2=NN3C(=NNC3=O)C=C2 | C1C(CN1)NC2=NN3C(=NNC3=O)C=C2 | C8H10N6O | 6-(azetidin-3-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one | {"alternativeparents":["CHEMONTID:0002117","CHEMONTID:0002458","CHEMONTID:0001924","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000102","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000436","directparent":"CHEMONTID:0004683","intermediate... | null | 206.209 | -1.6 | 3 | 5 | 2 | 206.091609 | 206.092 | 81.1 | 15 | 0 | 394 | 0 | 0 | 0 | 0 | 0 | 1 | ["66281880"] | null | [3] | [{"id":"66281880","source":"pubchem"},{"id":"67611592","source":"unichem"}] | ACTIVE | 2018-03-13T01:34:04.000Z | 2025-10-24T03:30:21.000Z | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | {"pubchem_alias":[{"name":"AKOS015626261"}]} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABRDTBRQHKNGS-VKHMYHEASA-N | InChI=1S/C3H7ClS/c1-2-3(4)5/h3,5H,2H2,1H3/t3-/m0/s1 | CC[C@H](S)Cl | CCC(S)Cl | C3H7ClS | null | null | null | 110.6 | 1.99 | 1 | 0 | 1 | 110 | null | 0 | 5 | 0 | null | 0 | 1 | 0 | 0 | 0 | null | null | null | null | [{"id":"3095228671","source":"cas"}] | ACTIVE | 2025-10-30T04:27:35.000Z | 2025-11-03T01:39:27.000Z | 1 | CC[C@H](S)Cl | (1R)-1-chloropropane-1-thiol | 0 | null | null | ["3095228671"] | ["1-Propanethiol, 1-chloro-, (1<ital>R</ital>)-"] | null | C<sub>3</sub>H<sub>7</sub>ClS | [{"document_id":"fa13e0a7-1354-4480-b4df-c0f32e9890cf","document_type":"patent","publication_date":"20250801"}] | null | null | null | null | null | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABRKUIVGCRCDL-UHFFFAOYSA-N | InChI=1S/C22H20Br2ClN5O2/c1-12(13-7-8-13)27-21(31)15-4-2-5-16(24)19(15)28-22(32)18-10-14(11-23)29-30(18)20-17(25)6-3-9-26-20/h2-6,9-10,12-13H,7-8,11H2,1H3,(H,27,31)(H,28,32) | CC(NC(=O)C1=C(NC(=O)C2=CC(CBr)=NN2C2=C(Cl)C=CC=N2)C(Br)=CC=C1)C1CC1 | null | C22H20Br2ClN5O2 | null | null | null | 581.69 | 5.01 | 2 | 4 | 7 | 578.97 | null | 88.91 | 32 | 0 | null | 0 | 0 | 1 | 0 | 0 | null | null | null | [0] | [{"id":"2447344956","source":"cas"}] | ACTIVE | 2021-04-08T00:47:02.000Z | 2025-07-08T02:14:13.000Z | 1 | CC(NC(=O)C1=C(NC(=O)C2=CC(CBr)=NN2C2=C(Cl)C=CC=N2)C(Br)=CC=C1)C1CC1 | N-{2-bromo-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-3-(bromomethyl)-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide | 0 | [61] | 0 | ["2447344956"] | ["1<ital>H</ital>-Pyrazole-5-carboxamide, <ital>N</ital>-[2-bromo-6-[[(1-cyclopropylethyl)amino]carbonyl]phenyl]-3-(bromomethyl)-1-(3-chloro-2-pyridinyl)-"] | ["<ital>N</ital>-[2-Bromo-6-[[(1-cyclopropylethyl)amino]carbonyl]phenyl]-3-(bromomethyl)-1-(3-chloro-2-pyridinyl)-1<ital>H</ital>-pyrazole-5-carboxamide"] | C<sub>22</sub>H<sub>20</sub>Br<sub>2</sub>ClN<sub>5</sub>O<sub>2</sub> | [{"document_id":"b2f96fab-30fe-4100-a57f-aa7d7abf80c3","document_type":"patent","publication_date":"20200611"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABRPJPKQFNMJI-UHFFFAOYSA-N | InChI=1S/C16H12ClNO/c17-15-5-6-16-12(9-15)7-8-18(16)10-13-3-1-2-4-14(13)11-19/h1-9,11H,10H2 | ClC1=CC=C2N(CC3=C(C=O)C=CC=C3)C=CC2=C1 | null | C16H12ClNO | null | null | null | 269.73 | 4.36 | 0 | 1 | 3 | 269.06 | null | 22 | 19 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | null | [0] | [{"id":"2758778435","source":"cas"},{"id":"AEM-2","source":"ocsr_overlap_new"}] | ACTIVE | 2022-02-22T06:26:24.000Z | 2025-12-03T19:07:20.000Z | 1 | ClC1=CC=C2N(CC3=C(C=O)C=CC=C3)C=CC2=C1 | 2-[(5-chloro-1H-indol-1-yl)methyl]benzaldehyde | 0 | [61] | 0 | ["2758778435"] | ["Benzaldehyde, 2-[(5-chloro-1<ital>H</ital>-indol-1-yl)methyl]-"] | ["2-[(5-Chloro-1<ital>H</ital>-indol-1-yl)methyl]benzaldehyde"] | C<sub>16</sub>H<sub>12</sub>ClNO | [{"document_id":"5011a23b-6ac6-3453-b06c-5a0a61588905","document_type":"paper","publication_date":"20220101"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABVAYREGBGVDB-QORCZRPOSA-N | InChI=1S/C34H43N7O12/c1-41(27(43)11-14-30(48)49)25(10-13-29(46)47)34(53)37-19-26(42)38-23(17-21-8-5-15-36-18-21)32(51)40-24(16-20-6-3-2-4-7-20)33(52)39-22(31(35)50)9-12-28(44)45/h2-8,15,18,22-25H,9-14,16-17,19H2,1H3,(H2,35,50)(H,37,53)(H,38,42)(H,39,52)(H,40,51)(H,44,45)(H,46,47)(H,48,49)/t22-,23-,24-,25-/m0/s1 | CN([C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CN=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(N)=O)C(=O)CCC(O)=O | null | C34H43N7O12 | null | null | null | 741.75 | null | 8 | 13 | 23 | 741.3 | null | 304.59 | 53 | 0 | null | 0 | null | null | null | null | null | null | null | [1,4,3] | [{"id":"1417205185","source":"cas"}] | ACTIVE | 2022-04-22T15:01:05.000Z | 2024-10-12T06:46:02.000Z | 1 | CN([C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CN=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(N)=O)C(=O)CCC(O)=O | (4S)-4-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-carboxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(pyridin-3-yl)ethyl]carbamoyl}methyl)carbamoyl]-4-(3-carboxy-N-methylpropanamido)butanoic acid | 0 | [61] | null | ["1417205185"] | null | null | C<sub>34</sub>H<sub>43</sub>N<sub>7</sub>O<sub>12</sub> | [{"document_id":"3474c236-34b7-40a8-9e96-96489e4ad804","document_type":"patent","publication_date":"20130103"}] | null | null | null | null | null | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABVCBJRJXLSRT-UHFFFAOYSA-N | InChI=1S/C18H13F3N2O5/c1-9-7-22-18(23-8-9)27-11-5-4-10(19)13-14(11)15(17(25)28-16(13)24)26-6-2-3-12(20)21/h4-5,7-8,12,15-16,24H,6H2,1H3 | CC1=CN=C(OC2=C3C(OCC#CC(F)F)C(=O)OC(O)C3=C(F)C=C2)N=C1 | null | C18H13F3N2O5 | null | null | null | 394.31 | 2.02 | 1 | 5 | 6 | 394.08 | null | 90.77 | 28 | 0 | null | 0 | 0 | 2 | 0 | 0 | null | null | null | [0] | [{"id":"2258427619","source":"cas"}] | ACTIVE | 2021-04-08T01:43:34.000Z | 2025-05-27T01:48:03.000Z | 1 | CC1=CN=C(OC2=C3C(OCC#CC(F)F)C(=O)OC(O)C3=C(F)C=C2)N=C1 | 4-[(4,4-difluorobut-2-yn-1-yl)oxy]-8-fluoro-1-hydroxy-5-[(5-methylpyrimidin-2-yl)oxy]-3,4-dihydro-1H-2-benzopyran-3-one | 0 | [61] | 0 | ["2258427619"] | ["3<ital>H</ital>-2-Benzopyran-3-one, 4-[(4,4-difluoro-2-butyn-1-yl)oxy]-8-fluoro-1,4-dihydro-1-hydroxy-5-[(5-methyl-2-pyrimidinyl)oxy]-"] | ["4-[(4,4-Difluoro-2-butyn-1-yl)oxy]-8-fluoro-1,4-dihydro-1-hydroxy-5-[(5-methyl-2-pyrimidinyl)oxy]-3<ital>H</ital>-2-benzopyran-3-one"] | C<sub>18</sub>H<sub>13</sub>F<sub>3</sub>N<sub>2</sub>O<sub>5</sub> | [{"document_id":"45d6d2a6-4e65-4f8a-b3ab-d8e7fe15b307","document_type":"patent","publication_date":"20181108"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABVNLKNIVLBCB-UHFFFAOYSA-N | InChI=1S/C10H18O4.C4H10N2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-2-6-4-3-5-1/h1-8H2,(H,11,12)(H,13,14);5-6H,1-4H2 | C1CNCCN1.C(CCCCC(=O)O)CCCC(=O)O | C1CNCCN1.C(CCCCC(=O)O)CCCC(=O)O | C14H28N2O4 | decanedioic acid;piperazine | {"alternativeParents":["CHEMONTID:0000189","CHEMONTID:0000346","CHEMONTID:0002228","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003086","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","subclass":"CHEMONTID:0000262","substituents":["... | SA | 288.39 | 2 | 2 | 4 | 9 | 288.2 | 288.204907 | 74.6 | 20 | 0 | 183 | 0 | 0 | 0 | 0 | 0 | 2 | ["3084013"] | null | [0] | [{"id":"7433230","source":"cas"},{"id":"27305628","source":"unichem"},{"id":"3084013","source":"pubchem"}] | ACTIVE | 2018-03-14T09:29:20.000Z | 2026-01-12T01:48:27.000Z | 2 | C1CNCCN1.OC(=O)CCCCCCCCC(O)=O | decanedioic acid; piperazine | 0 | [61] | 1 | ["7433230"] | ["Sebacic acid, compd. with piperazine","Decanedioic acid, compd. with piperazine (1:1)","Sebacic acid, compd. with piperazine (1:1)"] | ["Piperazine, sebacate (1:1)","Piperazine, decanedioate (1:1)"] | C<sub>10</sub>H<sub>18</sub>O<sub>4</sub>.C<sub>4</sub>H<sub>10</sub>N<sub>2</sub> | [{"document_id":"4c44a761-9aa7-4f09-8dff-db0810119a33","document_type":"patent","publication_date":"19430324"}] | null | null | {"ep":1,"us":5,"wo":1} | 1 | {"pubchem_alias":[{"name":"231-079-1"},{"name":"AKOS040753564"},{"name":"DTXCID00147828"},{"name":"DTXSID00225337"},{"name":"EINECS 231-079-1"},{"name":"NS00082244"},{"name":"PIPERAZINE SEBACATE [WHO-DD]"},{"name":"Q27293305"},{"name":"RefChem:174401"},{"name":"SCHEMBL5875109"},{"name":"Sebacic acid, compound with pipe... | null | null | null | null | ["Piperazine sebacic acid salt","Nematorazine","Piperazine sebacate"] | null | X1EUC610UJ | DTXSID00225337 | {"pubchem_map_rn":[{"pub_rn":"7433-23-0"}]} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABVWZBLVBFHQT-UHFFFAOYSA-N | InChI=1S/C48H56BF2N11O3/c1-32-28-33(2)60-41(32)29-42-34(3)40(35(4)61(42)49(60,50)51)18-19-43(63)53-20-23-58-26-24-57(25-27-58)21-9-13-44(64)59-22-8-10-37(30-59)62-48-45(47(52)54-31-55-48)46(56-62)36-14-16-39(17-15-36)65-38-11-6-5-7-12-38/h5-7,9,11-17,28-29,31,37H,8,10,18-27,30H2,1-4H3,(H,53,63)(H2,52,54,55) | CC1=CC(C)=[N]2C1=CC1=C(C)C(CCC(=O)NCCN3CCN(CC=CC(=O)N4CCCC(C4)N4N=C(C5=C(N)N=CN=C45)C4=CC=C(OC5=CC=CC=C5)C=C4)CC3)=C(C)[N-]1[B+3]2([F-])[F-] | null | C48H56BF2N11O3 | null | null | R_V | 883.86 | null | 0 | 0 | 13 | 883.46 | null | 167.54 | 65 | 0 | null | 0 | 0 | 2 | 0 | 1 | null | null | null | [0] | [{"id":"1713240697","source":"cas"}] | ACTIVE | 2021-04-07T16:31:30.000Z | 2024-11-27T10:05:47.000Z | 1 | CC1=CC(C)=[N]2C1=CC1=C(C)C(CCC(=O)NCCN3CCN(CC=CC(=O)N4CCCC(C4)N4N=C(C5=C(N)N=CN=C45)C4=CC=C(OC5=CC=CC=C5)C=C4)CC3)=C(C)[N-]1[B+3]2([F-])[F-] | null | 0 | [61] | 1 | ["1713240697"] | null | null | C<sub>48</sub>H<sub>56</sub>BF<sub>2</sub>N<sub>11</sub>O<sub>3</sub> | [{"document_id":"57803c05-2d42-3659-a1ee-2ea0b9f77313","document_type":"paper","publication_date":"20150101"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABWEJZGQPPWTI-QGZVFWFLSA-N | InChI=1S/C22H26N2O2/c1-14(2)19-7-5-6-8-20(19)23-22(26)17-12-21(25)24(13-17)18-10-9-15(3)16(4)11-18/h5-11,14,17H,12-13H2,1-4H3,(H,23,26)/t17-/m1/s1 | CC(C)C1=CC=CC=C1N=C(O)[C@H]1CN(C(=O)C1)C1=CC=C(C)C(C)=C1 | CC1=C(C=C(C=C1)N2CC(CC2=O)C(=O)NC3=CC=CC=C3C(C)C)C | C22H26N2O2 | (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide | {"alternativeparents":["CHEMONTID:0002811","CHEMONTID:0000285","CHEMONTID:0000355","CHEMONTID:0004210","CHEMONTID:0002256","CHEMONTID:0003282","CHEMONTID:0003031","CHEMONTID:0001664","CHEMONTID:0000090","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000394... | H | 350.462 | 3.7 | 1 | 3 | 4 | 350.199428 | 350.19943 | 49.4 | 26 | 0 | 518 | 0 | 1 | 0 | 0 | 0 | 1 | ["1288353"] | null | [3] | [{"id":"1288353","source":"pubchem"},{"id":"3218299","source":"unichem"}] | ACTIVE | 2018-03-12T20:32:33.000Z | 2025-01-09T10:16:40.000Z | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 1 | null | ZINC01109656 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABWXXCCKQHWME-CQSZACIVSA-N | InChI=1S/C16H29N3O3/c1-5-12-22-14(4)16(21)19-10-8-17(9-11-19)13-15(20)18(6-2)7-3/h5,14H,1,6-13H2,2-4H3/t14-/m1/s1 | null | null | C16H29N3O3 | null | null | H | 311.426 | null | 0 | 4 | 8 | 311.220892 | null | 53.09 | 22 | 0 | null | 0 | null | null | null | null | null | null | null | [3] | null | ACTIVE | 2018-03-13T12:38:20.000Z | 2021-07-21T17:32:28.000Z | 1 | [H][C@](C)(OCC=C)C(=O)N1CCN(CC(=O)N(CC)CC)CC1 | N,N-diethyl-2-{4-[(2R)-2-(prop-2-en-1-yloxy)propanoyl]piperazin-1-yl}acetamide | null | null | null | null | null | null | null | null | null | null | null | null | null | 1 | null | ZINC70788979 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABXOPXCWDAPTL-IBGZPJMESA-N | InChI=1S/C24H21F3N2O5S/c1-15-3-2-4-20(9-15)35(32,33)29-14-19(6-8-23(30)31)34-22-7-5-16(11-21(22)29)17-10-18(13-28-12-17)24(25,26)27/h2-5,7,9-13,19H,6,8,14H2,1H3,(H,30,31)/t19-/m0/s1 | CC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H](OC3=C2C=C(C=C3)C4=CC(=CN=C4)C(F)(F)F)CCC(=O)O | CC1=CC(=CC=C1)S(=O)(=O)N2CC(OC3=C2C=C(C=C3)C4=CC(=CN=C4)C(F)(F)F)CCC(=O)O | C24H21F3N2O5S | 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid | null | null | 506.5 | 3.49 | 1 | 6 | 6 | 506.11 | 506.112327 | 96.8 | 35 | 0 | 849 | 0 | 1 | 0 | 0 | 0 | 1 | ["157050018"] | null | [6,3] | [{"id":"190127749","source":"unichem"},{"id":"157050018","source":"pubchem"}] | ACTIVE | 2022-02-08T01:30:44.000Z | 2025-12-21T08:20:38.000Z | 1 | CC1=CC(=CC=C1)S(=O)(=O)N1C[C@H](CCC(O)=O)OC2=C1C=C(C=C2)C1=CC(=CN=C1)C(F)(F)F | 3-[(2S)-4-(3-methylbenzenesulfonyl)-6-[5-(trifluoromethyl)pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid | 0 | null | null | null | null | null | null | [{"document_id":"71e5a7e8-a145-4c34-b3d4-d4740737002b","document_type":"patent","publication_date":"20200407"}] | PUBCHEM | null | null | null | null | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABYTNPBQJJJLW-GIJQJNRQSA-N | InChI=1S/C15H10BrFN4S/c16-11-5-3-4-10(8-11)9-18-21-14(19-20-15(21)22)12-6-1-2-7-13(12)17/h1-9H,(H,20,22)/b18-9+ | FC1=CC=CC=C1C1=NN=C(S)N1\N=C\C1=CC(Br)=CC=C1 | C1=CC=C(C(=C1)C2=NNC(=S)N2N=CC3=CC(=CC=C3)Br)F | C15H10BrFN4S | 4-[(E)-(3-bromophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione | {"alternativeparents":["CHEMONTID:0001100","CHEMONTID:0001098","CHEMONTID:0001031","CHEMONTID:0001029","CHEMONTID:0004461","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0004150"],"class":"CHEMONTID:0000436","directparent":"CHEMONTID:00... | H | 377.24 | 4.1 | 1 | 3 | 3 | 375.979359 | 375.979 | 72.1 | 22 | 0 | 484 | 0 | 0 | 0 | 1 | 0 | 1 | ["6890159"] | null | [3] | [{"id":"6890159","source":"pubchem"},{"id":"3527474","source":"unichem"}] | ACTIVE | 2018-03-13T01:46:24.000Z | 2025-10-24T04:30:50.000Z | 1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | {"pubchem_alias":[{"name":"4-((3-BR-Benzylidene)amino)-5-(2-F-phenyl)-4H-1,2,4-triazol-3-YL hydrosulfide"},{"name":"4-((3-Bromobenzylidene)amino)-3-(2-fluorophenyl)-1H-1,2,4-triazole-5(4H)-thione"},{"name":"4-[(1E)-2-(3-bromophenyl)-1-azavinyl]-5-(2-fluorophenyl)-1,2,4-triazole-3-thio l"},{"name":"4-{[(E)-(3-bromopheny... | null | null | ZINC06102789 | 587684 | null | null | null | null | {"pubchem_rn":[{"pub_rn":"676245-22-0"}]} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
AABYXEUSAOPTKD-UHFFFAOYSA-N | InChI=1S/C18H20N4OS/c1-3-6-23-22-17(8-14-9-19-12-20-10-14)18-21-11-16(24-18)5-4-15-7-13(15)2/h9-13,15H,3,6-8H2,1-2H3 | CCCON=C(CC1=CN=CN=C1)C1=NC=C(S1)C#CC1CC1C | null | C18H20N4OS | null | null | null | 340.45 | 2.91 | 0 | 5 | 8 | 340.14 | null | 60.26 | 24 | 0 | null | 0 | 0 | 2 | 0 | 1 | null | null | null | [0] | [{"id":"1462495357","source":"cas"}] | ACTIVE | 2021-04-07T18:25:08.000Z | 2025-06-25T02:16:33.000Z | 1 | CCCON=C(CC1=CN=CN=C1)C1=NC=C(S1)C#CC1CC1C | (1-{5-[2-(2-methylcyclopropyl)ethynyl]-1,3-thiazol-2-yl}-2-(pyrimidin-5-yl)ethylidene)(propoxy)amine | 0 | [61] | 0 | ["1462495357"] | ["Ethanone, 1-[5-[2-(2-methylcyclopropyl)ethynyl]-2-thiazolyl]-2-(5-pyrimidinyl)-, <ital>O</ital>-propyloxime"] | ["1-[5-[2-(2-Methylcyclopropyl)ethynyl]-2-thiazolyl]-2-(5-pyrimidinyl)ethanone <ital>O</ital>-propyloxime"] | C<sub>18</sub>H<sub>20</sub>N<sub>4</sub>OS | [{"document_id":"9d22921e-ca13-4c07-8a34-bc0b4b7b002b","document_type":"patent","publication_date":"20131003"}] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
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🧪 Dataset Summary
The Curated Chemical Structures & Properties dataset is a 5,000-compound resource for cheminformatics and AI-driven drug discovery. It provides standardized molecular representations (Canonical SMILES, Isometric SMILES, InChI, InChIKey) alongside computed physicochemical properties and hierarchical ClassyFire taxonomic classifications.
Ideal for training molecular generative models, predicting ADMET properties, or building structure-activity relationship (SAR) models.
🚀 Key Features
• Standardized Representations: Includes canonical_smiles, isometric_smiles, and inchi_key for robust molecular matching.
• Rich Physicochemical Features: Pre-computed properties including Molecular Weight (mwt), LogP (xlogp3), Hydrogen Bond Donors (hbd), and Acceptors (hba).
• Deep Taxonomic Classification: Hierarchical ClassyFire annotations (Kingdom, Superclass, Class, Direct Parent) for chemical space analysis.
💻 Quick Start & MCP Integration
Integrate chemical structure search into your LLM workflows using our Chemical Structure MCP Tool on GitHub.
from datasets import load_dataset
dataset = load_dataset("your-org/chemical-structures", split="train")
print(dataset[0]["canonical_smiles"])
# Output: 'CC1(C2=C(C=CC3=CC=CC=C32)C4=C1C(=NC=C4)C5=CC=CC=[C-]5)C'
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