introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
IUPAC name: (4Z,7R,8E,10Z,12E,14E,16R,17R,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
SMILES: CC/C=C\C[C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21+/m0/s1
Topological polar surface area: 98.0
XLogP: 3.1
The molecule is an N-arylpiperazine that is (3aR,4S,7R,7aS)-2-{[(1R,2R)-2-(piperazin-1-ylmethyl)cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione in which position N4 of the piperazine ring is substituted by a 1,2-benzothiazol-3-yl group. Lurasidone is used (generally as the hydrochloride salt) as an atypical antipsychotic for the treatment of schizophrenia. It has a role as an adrenergic antagonist, a dopaminergic antagonist, a serotonergic antagonist and a second generation antipsychotic. It is a 1,2-benzisothiazole, a N-arylpiperazine, a bridged compound and a dicarboximide. It derives from a maleimide. It is a conjugate base of a lurasidone(1+).
IUPAC name: (1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILES: O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
SELFIES: [O][=C][C@@H1][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C]
InChI: InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1
Topological polar surface area: 85.0
XLogP: 5.4
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxy-6-methylpyridine-3-carboxylic acid. It is a conjugate base of a 5-hydroxy-6-methylpyridine-3-carboxylic acid.
IUPAC name: 5-carboxy-2-methylpyridin-3-olate
SMILES: Cc1ncc(C(=O)O)cc1[O-]
SELFIES: [C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][O-1]
InChI: InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1
Topological polar surface area: 73.2
XLogP: 1.1
The molecule is a sesquiterpene phytoalexin that is (S)-beta-macrocarpene in which the methyl group that is attached to a double bond has undergone formal oxidation to give the corresponding carboxylic acid. It is produced by maize (Zea mays) to provide biochemical protection against fungal infection. It is an alpha,beta-unsaturated monocarboxylic acid and a sesquiterpene phytoalexin. It derives from a (S)-beta-macrocarpen-15-ol. It is a conjugate acid of a zealexin A1(1-).
IUPAC name: (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid
SMILES: CC1(C)CCC=C([C@@H]2CC=C(C(=O)O)CC2)C1
SELFIES: [C][C][Branch1][C][C][C][C][C][=C][Branch1][S][C@@H1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][Ring1][S]
InChI: InChI=1S/C15H22O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,17)/t11-/m1/s1
Topological polar surface area: 37.3
XLogP: 3.7
The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of indometacin with the hydroxy group of 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl N(2)-benzoyl-N,N-dipropyl-alpha-glutaminate. Used (as its dimaleate salt) to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral administration, it is metabolised to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a lipoxygenase inhibitor, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic and a prodrug. It is a N-acylindole, an aromatic ether, a carboxylic ester, a N-alkylpiperazine, a member of benzamides and a member of monochlorobenzenes. It derives from an indometacin and a proglumide.
IUPAC name: 3-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate
SMILES: CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)N=C(O)c1ccccc1
SELFIES: [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][N][C][C][N][Branch2][Ring2][#C][C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Branch1][Ring1][Branch2][C][C][Ring2][Ring1][P][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)
Topological polar surface area: 140.0
XLogP: 7.3
The molecule is a withanolide that is 5beta,6beta:16alpha,17alpha-diepoxywitha-2,24-dienolide substituted by a hydroxy group at position 4 and an oxo group at position 1. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a NF-kappaB inhibitor. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide and an epoxy steroid.
IUPAC name: (1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-3-one
SMILES: CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]23O[C@@H]2C[C@H]2[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]23C)C1
SELFIES: [C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][S][C@@H1][Branch1][C][C][C@@][O][C@@H1][Ring1][Ring1][C][C@H1][C@@H1][C][C@H1][O][C@][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][P]
InChI: InChI=1S/C28H36O6/c1-13-10-19(32-24(31)14(13)2)15(3)27-23(33-27)12-18-16-11-22-28(34-22)21(30)7-6-20(29)26(28,5)17(16)8-9-25(18,27)4/h6-7,15-19,21-23,30H,8-12H2,1-5H3/t15-,16-,17+,18+,19-,21+,22-,23-,25+,26+,27-,28-/m1/s1
Topological polar surface area: 88.7
XLogP: 2.9
The molecule is a nucleoside analogue having 5-aminomethyl-2-thiouracil as the modified nucleobase. It derives from a uridine. It is a conjugate base of a 5-aminomethyl-2-thiouridine(1+).
IUPAC name: 5-(aminomethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILES: NCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)nc1O
SELFIES: [N][C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=S][N][=C][Ring1][S][O]
InChI: InChI=1S/C10H15N3O5S/c11-1-4-2-13(10(19)12-8(4)17)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,1,3,11H2,(H,12,17,19)/t5-,6-,7-,9-/m1/s1
Topological polar surface area: 160.0
XLogP: -2.3
The molecule is a tripeptide composed of L-phenylalanine, L-alanine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-proline.
IUPAC name: (2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILES: C[C@H](N=C(O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H23N3O4/c1-11(16(22)20-9-5-8-14(20)17(23)24)19-15(21)13(18)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1
Topological polar surface area: 113.0
XLogP: -1.6
The molecule is a hepoxilin A3 in which the stereocentre at position 8 has S-configuration It is a conjugate acid of an (8S)-hepoxilin A3(1-).
IUPAC name: (5Z,8S,9E)-8-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
SMILES: CCCCC/C=C\C[C@@H]1O[C@H]1/C=C/[C@@H](O)C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][O][C@H1][Ring1][Ring1][/C][=C][/C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17-,18-,19-/m0/s1
Topological polar surface area: 70.1
XLogP: 4.1
The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 3, 4, 2', 3', and 4' respectively. It has a role as a plant metabolite. It is a member of chalcones and a benzenetriol. It derives from a trans-chalcone.
IUPAC name: (E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O]
InChI: InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+
Topological polar surface area: 118.0
XLogP: 2.5
The molecule is a 1-acyl-sn-glycero-3-phosphate(2-) in which the acyl group is specified as caproyl (hexanoyl). It derives from a hexanoate. It is a conjugate base of a 1-hexanoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-3-hexanoyloxy-2-hydroxypropyl] phosphate
SMILES: CCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/p-2/t8-/m1/s1
Topological polar surface area: 119.0
XLogP: -0.5
The molecule is a member of the class of 6-aminopurines that is adenine carrying a (furan-2-ylmethyl) substituent at the exocyclic amino group. It is a member of furans and a member of 6-aminopurines.
IUPAC name: N-(furan-2-ylmethyl)-7H-purin-6-amine
SMILES: c1coc(CNc2nc[nH]c3ncnc2-3)c1
SELFIES: [C][=C][O][C][Branch1][S][C][N][C][N][=C][NH1][C][=N][C][=N][C][=Ring1][=Branch2][Ring1][Branch1][=C][Ring1][S]
InChI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
Topological polar surface area: 79.6
XLogP: 1.0
The molecule is an organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by a hydroxy group at position 10, a methoxy group at position 5 nad a 2-methyloxiran-2-yl group at position 2. It has a role as a plant metabolite and an antineoplastic agent. It is a member of xanthones, an organic heterotetracyclic compound and an epoxide.
IUPAC name: (2R)-10-hydroxy-5-methoxy-2-[(2R)-2-methyloxiran-2-yl]-1,2-dihydrofuro[2,3-c]xanthen-6-one
SMILES: COc1cc2c(c3oc4c(O)cccc4c(=O)c13)C[C@H]([C@@]1(C)CO1)O2
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][S][=Ring1][N][C][C@H1][Branch1][=Branch2][C@@][Branch1][C][C][C][O][Ring1][Ring2][O][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H16O6/c1-19(8-23-19)14-6-10-12(24-14)7-13(22-2)15-16(21)9-4-3-5-11(20)17(9)25-18(10)15/h3-5,7,14,20H,6,8H2,1-2H3/t14-,19-/m1/s1
Topological polar surface area: 77.5
XLogP: 2.5
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-2,16,19,22,25,28,31-heptaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C55H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,35-34+/t44-,48-,49-,50+,54-/m1/s1
Topological polar surface area: 389.0
XLogP: 7.0
The molecule is an organic sodium salt that is the trisodium salt of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It can be used for the detection of some metals in tissue. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a chromoxane cyanin R(3-).
IUPAC name: trisodium;5-[(Z)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfonatophenyl)methyl]-3-methyl-2-oxidobenzoate
SMILES: CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O.[Na+].[Na+].[Na+]
SELFIES: [C][C][=C][/C][=Branch2][Ring2][#Branch2][=C][Branch2][Ring1][=Branch1][\C][=C][C][Branch1][C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][#C][=O].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/C23H18O9S.3Na/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29;;;/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32);;;/q;3*+1/p-3/b19-14-;;;
Topological polar surface area: 183.0
The molecule is a nine-membered macrocycle that incorporates three 6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuranyl moieties as part of the cyclic skeleton. It is isolated from Caragana chamlague Lamarck and exhibits significant inhibitory effect towards the enzyme acetylcholinesterase (EC 3.1.1.7). It has a role as an anti-inflammatory agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a polyphenol, a macrocycle and a member of 1-benzofurans. It derives from a resveratrol.
IUPAC name: (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol
SMILES: Oc1ccc([C@H]2Oc3cc(O)cc4c3[C@@H]2c2cc(O)cc3c2[C@@H](c2cc(O)cc5c2[C@@H]4[C@H](c2ccc(O)cc2)O5)[C@H](c2ccc(O)cc2)O3)cc1
SELFIES: [O][C][=C][C][=C][Branch2][#Branch1][C][C@H1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@@H1][Ring1][#Branch2][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@@H1][Branch2][Ring1][P][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@@H1][Ring2][Ring1][Ring1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring2][Ring1][=N][C][=C][Ring2][Branch1][C]
InChI: InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1
Topological polar surface area: 149.0
XLogP: 6.8
The molecule is a polyunsaturated hydroxy fatty acid that consists of (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid bearing a single hydroxy substituent at the 13R-position. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoate.
IUPAC name: (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosa-7,10,14,16,19-pentaenoic acid
SMILES: CC/C=C\C/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,12-13,15-16,18,21,23H,2,5,8,10-11,14,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,16-13-,18-15+/t21-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.6
The molecule is a lysine derivative in which the N(epsilon) of the amino acid carries a carbamoylmethyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.
IUPAC name: 2-amino-6-[(2-amino-2-oxoethyl)amino]hexanoic acid
SMILES: N=C(O)CNCCCCC(N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H17N3O3/c9-6(8(13)14)3-1-2-4-11-5-7(10)12/h6,11H,1-5,9H2,(H2,10,12)(H,13,14)
Topological polar surface area: 118.0
XLogP: -3.6
The molecule is a disaccharide phosphate that is diacetylchitobiose substituted at position 6' by a phospho group. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of a diacetylchitobiose-6'-phosphate(2-).
IUPAC name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H2,26,27,28)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1
Topological polar surface area: 254.0
XLogP: -6.4
The molecule is an androstanoid that is 5alpha-androstane substituted by a methyl group at position 4, a hydroxy group at position 17 and an oxo group at position 3. It is a 17beta-hydroxy steroid, an androstanoid, a 3-oxo-5alpha-steroid and a 4alpha-methyl-3-oxosteroid. It derives from a hydride of a 5alpha-androstane.
IUPAC name: (4S,5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@@H]1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]12
SELFIES: [C][C@@H1][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@@H1][Ring1][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][S]
InChI: InChI=1S/C20H32O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h12-16,18,22H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,18-,19-,20-/m0/s1
Topological polar surface area: 37.3
XLogP: 4.2
The molecule is an organic thiophosphate, an organothiophosphate insecticide and a member of phthalimides. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N-(hydroxymethyl)phthalimide.
IUPAC name: 2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione
SMILES: COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O
SELFIES: [C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3
Topological polar surface area: 113.0
XLogP: 2.8
The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 4, 6 and 7 by a (4-benzamidophenyl)nitrilo group, methoxy group and a 3-(morpholin-4-yl)propoxy group, respectively. It is an ATP-competitive inhibitor of Aurora A and Aurora B kinases with IC50 of 110 nM and 130 nM, respectively. It has a role as an Aurora kinase inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzamides, a member of quinazolines, an aromatic ether, a member of morpholines, a polyether, a secondary amino compound and a tertiary amino compound.
IUPAC name: N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
SMILES: COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
Topological polar surface area: 97.8
XLogP: 4.2
The molecule is a butan-4-olide that is 5-(3'-hydroxyphenyl)-gamma-valerolactone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue It has a role as a human urinary metabolite. It is a butan-4-olide and a beta-D-glucosiduronic acid.
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(5-oxooxolan-2-yl)methyl]phenoxy]oxane-2-carboxylic acid
SMILES: O=C1CCC(Cc2cccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)O1
SELFIES: [O][=C][C][C][C][Branch2][Ring2][Branch1][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10?,12-,13-,14+,15-,17+/m0/s1
Topological polar surface area: 143.0
XLogP: 0.3