introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant. It has a role as a sedative, a GABA modulator, a plant metabolite and a volatile oil component. It is a sesquiterpenoid, a carbobicyclic compound and a monocarboxylic acid. It is a conjugate acid of a valerenate.
IUPAC name: (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
SMILES: CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1
SELFIES: [C][C][=C][C@H1][Branch1][O][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=N][C][C][Ring1][S]
InChI: InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1
Topological polar surface area: 37.3
XLogP: 3.2
The molecule is a secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group. It has a role as an antidepressant and an adrenergic uptake inhibitor. It is an aromatic ether and a secondary amino compound.
IUPAC name: 3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
SMILES: CNCCC(Oc1ccccc1OC)c1ccccc1
SELFIES: [C][N][C][C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
Topological polar surface area: 30.5
XLogP: 3.1
The molecule is a member of the class of resolvins that is (5Z,7E,9E,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 11 and 17 (the 4S,11R,17R-stereoisomer) It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.
IUPAC name: (4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid
SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O5/c1-2-3-7-12-19(23)14-10-6-11-15-20(24)13-8-4-5-9-16-21(25)17-18-22(26)27/h3-11,13-14,16,19-21,23-25H,2,12,15,17-18H2,1H3,(H,26,27)/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20+,21-/m1/s1
Topological polar surface area: 98.0
XLogP: 2.9
The molecule is a furan carrying an acetyl substituent at the 2-position. Used in the production of the antibiotic cefuroxime (CHEBI:3515). It is a member of furans, a methyl ketone and an aromatic ketone.
IUPAC name: 1-(furan-2-yl)ethanone
SMILES: CC(=O)c1ccco1
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1]
InChI: InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
Topological polar surface area: 30.2
XLogP: 0.5
The molecule is conjugate base of xanthommatin having both carboxy groups deprotonated and the amino group protonated; major species at pH 7.3. It is a conjugate base of a xanthommatin.
IUPAC name: 11-(3-azaniumyl-3-carboxylatopropanoyl)-1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate
SMILES: NC(CC(=O)c1cccc2oc3cc(=O)c4nc(C(=O)O)cc([O-])c4c-3nc12)C(=O)O
SELFIES: [N][C][Branch2][Ring2][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][O][C][=C][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][O-1][=C][Ring1][#Branch2][C][Ring1][#C][=N][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1
Topological polar surface area: 193.0
XLogP: -1.4
The molecule is a class I yanuthone that is 5,6-epoxy-4-hydroxy-3-hydroxymethylcyclohex-2-en-1-one which is substituted at position 6 by a (2E)-7-carboxy-3-methyloct-2-en-1-yl group (the R,R,R stereoisomer). It has a role as an Aspergillus metabolite. It is a class I yanuthone, a monocarboxylic acid, a primary alcohol and a secondary alcohol.
IUPAC name: (E)-8-[(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2,6-dimethyloct-6-enoic acid
SMILES: C/C(=C\C[C@@]12O[C@@H]1[C@H](O)C(CO)=CC2=O)CCCC(C)C(=O)O
SELFIES: [C][/C][=Branch2][Ring1][=Branch1][=C][\C][C@@][O][C@@H1][Ring1][Ring1][C@H1][Branch1][C][O][C][Branch1][Ring1][C][O][=C][C][Ring1][#Branch2][=O][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H24O6/c1-10(4-3-5-11(2)16(21)22)6-7-17-13(19)8-12(9-18)14(20)15(17)23-17/h6,8,11,14-15,18,20H,3-5,7,9H2,1-2H3,(H,21,22)/b10-6+/t11?,14-,15-,17+/m1/s1
Topological polar surface area: 107.0
XLogP: 1.1
The molecule is an acetate ester derived from hexadecan-1-ol (palmityl alcohol); used as an emollient, masking agent and skin conditioner; pheromone constituent present in various species of mouse, arachnid and insect. It has a role as a cosmetic, a pheromone and an epitope. It derives from a hexadecan-1-ol.
IUPAC name: hexadecyl acetate
SMILES: CCCCCCCCCCCCCCCCOC(C)=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3
Topological polar surface area: 26.3
XLogP: 7.7
The molecule is a glycosyloxyflavone that is kaempherol substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl residue at position 3 and a 6-deoxy-alpha-L-mannopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone and a dihydroxyflavone. It derives from a kaempferol.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][=Branch1][=C][O][C][C@H1][O][C@@H1][Branch2][Branch1][=Branch2][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][C][C][Ring2][Ring1][=N][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][C][O]
InChI: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
Topological polar surface area: 304.0
XLogP: -2.2
The molecule is progesterone in which the hydrogen at the 15beta position is substituted by a hydroxy group. It is a 15beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a progesterone.
IUPAC name: (8R,9S,10R,13S,14S,15R,17S)-17-acetyl-15-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(=O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][O][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1
Topological polar surface area: 54.4
XLogP: 2.7
The molecule is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl group is specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-).
IUPAC name: [(2R)-2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=NCCOP(=O)(O)OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,41,45H,3-10,12,14-16,20,24-26,28,30-40H2,1-2H3,(H,44,46)(H,48,49)/b13-11-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1
Topological polar surface area: 131.0
XLogP: 11.5
The molecule is a benzoate ester resulting from the formal condensation of benzoic acid with the hydroxy group of metronidazole. It has a role as an antibacterial drug, an antimicrobial agent, an antiparasitic agent, an antitrichomonal drug and a prodrug. It derives from a metronidazole and a benzoic acid.
IUPAC name: 2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate
SMILES: Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1
SELFIES: [C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
Topological polar surface area: 89.9
XLogP: 2.0
The molecule is a pentahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3', 4' and 5'. It is a pentahydroxyflavanone, a 3',5'-dihydroxyflavanone and a member of 4'-hydroxyflavanones.
IUPAC name: 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES: O=C1CC(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21
SELFIES: [O][=C][C][C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Branch1]
InChI: InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2
Topological polar surface area: 127.0
XLogP: 1.7
The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) obtained by deprotonation of the triphosphate OH groups of dTTP; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dTTP(3-).
IUPAC name: [[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Ring2][=Branch2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][O][O-1]
InChI: InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1
Topological polar surface area: 250.0
XLogP: -5.3
The molecule is a doubly-charged organosulfate oxoanion arising from deprotonation of both sulfo groups of Watasenia luciferin; major species at pH 7.3. It is a conjugate base of a Watasenia luciferin.
IUPAC name: [4-[[8-benzyl-3-hydroxy-6-(4-sulfonatooxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] sulfate
SMILES: O=S(=O)([O-])Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(OS(=O)(=O)O)cc4)cn3c2[O-])cc1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C][=C][C][=C][Branch2][Branch1][Ring1][C][C][N][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][=C][N][Ring2][Ring1][Branch2][C][=Ring2][Ring1][O][O-1][C][=C][Ring2][Ring2][Ring1]
InChI: InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,30H,14-15H2,(H,31,32,33)(H,34,35,36)/p-2
Topological polar surface area: 200.0
XLogP: 4.2
The molecule is the monocarboxylic acid anion that is the conjugate base of aminocyclopyrachlor formed by loss of a proton from thecarboxy group. It is a conjugate base of an aminocyclopyrachlor.
IUPAC name: 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
SMILES: N=c1[nH]c(C2CC2)nc(C(=O)[O-])c1Cl
SELFIES: [N][=C][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][N][Cl]
InChI: InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)/p-1
Topological polar surface area: 91.9
XLogP: 1.6
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-tyrosine. It derives from a L-glutamine and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: N=C(O)CC[C@H](N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H19N3O5/c15-10(5-6-12(16)19)13(20)17-11(14(21)22)7-8-1-3-9(18)4-2-8/h1-4,10-11,18H,5-7,15H2,(H2,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1
Topological polar surface area: 156.0
XLogP: -4.4
The molecule is an enamide obtained by formal condensation of the carboxy group of (2E,4E)-hexa-2,4-dienoic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an enamide, an alkaloid and a tertiary carboxamide. It derives from a (2E,4E)-hexa-2,4-dienoic acid.
IUPAC name: (2E,4E)-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexa-2,4-dien-1-one
SMILES: C/C=C/C=C/C(=O)N1C[C@H](C)N(C)C[C@H]1C
SELFIES: [C][/C][=C][/C][=C][/C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C@H1][Ring1][Branch2][C]
InChI: InChI=1S/C13H22N2O/c1-5-6-7-8-13(16)15-10-11(2)14(4)9-12(15)3/h5-8,11-12H,9-10H2,1-4H3/b6-5+,8-7+/t11-,12+/m0/s1
Topological polar surface area: 23.6
XLogP: 1.9
The molecule is a mucopolysaccharide consisting of dermatan with sulfate substituents at the 6'-position of the N-acetylgalactosamines. It is a sulfated glycosaminoglycan and a mucopolysaccharide. It derives from a dermatan. It is a conjugate acid of a dermatan 6'-sulfate anion.
IUPAC name: (2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][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@@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C14H23NO15S/c1-3(16)15-5-10(6(17)4(28-13(5)23)2-27-31(24,25)26)29-14-9(20)7(18)8(19)11(30-14)12(21)22/h4-11,13-14,17-20,23H,2H2,1H3,(H,15,16)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,8+,9-,10-,11-,13-,14-/m1/s1
Topological polar surface area: 267.0
XLogP: -4.9
The molecule is an organic heteropentacyclic guanidine alkaloid isolated from maringe sponge Monanchora sp. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has a role as an anti-HIV-1 agent, an anti-HSV-1 agent and a marine metabolite. It is a member of guanidines, an alkaloid, a carboxylic ester, a spiro compound, an organic heteropentacyclic compound, a primary amino compound and a monocarboxylic acid amide.
SMILES: CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCC(=N)O)[C@]5(CCC[C@@H](C)O5)NC(=N2)N34)O1
SELFIES: [C][C][C@H1][C][=C][C][C][C@@][Branch2][=Branch1][#C][C][C@@H1][C][C][C@@H1][C@H1][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][N][C][C][C][C][=Branch1][C][=N][O][C@][Branch1][O][C][C][C][C@@H1][Branch1][C][C][O][Ring1][#Branch1][N][C][=Branch1][Branch1][=N][Ring2][Branch1][C][N][Ring2][Ring2][P][Ring2][Ring2][=C][O][Ring2][Branch1][=Branch2]
InChI: InChI=1S/C47H82N6O6/c1-3-39-25-18-19-30-46(59-39)36-38-28-29-40-43(47(31-21-24-37(2)58-47)51-45(50-46)53(38)40)44(56)57-35-20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-27-42(55)52(34-23-32-48)33-22-26-41(49)54/h18,25,37-40,43H,3-17,19-24,26-36,48H2,1-2H3,(H2,49,54)(H,50,51)/t37-,38+,39+,40-,43-,46+,47-/m1/s1
Topological polar surface area: 162.0
XLogP: 8.4
The molecule is an inositol phosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate OH groups of 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate. It is a conjugate base of a 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate.
IUPAC name: [oxido-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyphosphoryl] phosphate
SMILES: O=P([O-])([O-])OC1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring2][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1?,2-,3+,4-,5-,6?/m1/s1
Topological polar surface area: 484.0
XLogP: -12.4
The molecule is a monohydroxy-5beta-cholanic acid with a beta-hydroxy substituent at position 3. The 3beta-hydroxy epimer of lithocholic acid. It has a role as a human metabolite, a rat metabolite and a xenobiotic metabolite. It is a bile acid, a 3beta-hydroxy steroid, a monohydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of an isolithocholate.
IUPAC name: (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
Topological polar surface area: 57.5
XLogP: 6.3
The molecule is a retinoid obtained by 3,4-desaturation of beta-ionone ring of all-trans-retinoic acid It has a role as a human xenobiotic metabolite. It is a vitamin A and a retinoid. It derives from an all-trans-retinoic acid.
IUPAC name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoic acid
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC=C1
SELFIES: [C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-12,14H,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
Topological polar surface area: 37.3
XLogP: 5.6
The molecule is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a chloro group. A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has a role as an immunosuppressive agent and an antifungal agrochemical. It is an organotin compound and a chlorine molecular entity. It derives from a triphenylstannane.
IUPAC name: chloro(triphenyl)stannane
SMILES: [Cl-].[Sn+].[c]1ccccc1.[c]1ccccc1.[c]1ccccc1
SELFIES: [C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Sn][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
InChI: InChI=1S/3C6H5.ClH.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1
Topological polar surface area: 0.0
The molecule is a sesquiterpenoid that is alpha-bergamotene in which one of the methyl groups attached to the exocyclic C=C double bond has been oxidised to form the corresponding carboxylic acid. It has a role as a plant metabolite and an insecticide. It is a bridged compound, an alpha,beta-unsaturated monocarboxylic acid and a sesquiterpenoid. It derives from an alpha-bergamotene.
IUPAC name: (Z)-5-(2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid
SMILES: CC1=CCC2CC1C2(C)CC/C=C(/C)C(=O)O
SELFIES: [C][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5-
Topological polar surface area: 37.3
XLogP: 3.5
The molecule is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two phenyl substituents at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and a member of benzenes.
IUPAC name: 4,7-diphenyl-1,10-phenanthroline
SMILES: c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
SELFIES: [C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Ring1][N][Ring1][S][C][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H
Topological polar surface area: 25.8
XLogP: 5.7
The molecule is a member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. It has a role as a pheromone, a flavouring agent and a plant metabolite.
IUPAC name: 4-ethenyl-2-methoxyphenol
SMILES: C=Cc1ccc(O)c(OC)c1
SELFIES: [C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3
Topological polar surface area: 29.5
XLogP: 2.4
The molecule is an epoxy fatty acid that is oxirane substituted by a (2Z)-oct-2-en-1-ylidene group and a 7-carboxyheptyl group at positions 2 and 3, respectively. It is a long-chain fatty acid, a polyunsaturated fatty acid and an epoxy fatty acid. It derives from a linoleic acid. It is a conjugate acid of a (9S),10-epoxy-(10,12Z)-octadecadienoate.
IUPAC name: 8-[(2S,3Z)-3-[(Z)-oct-2-enylidene]oxiran-2-yl]octanoic acid
SMILES: CCCCC/C=C\C=C1/O[C@H]1CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][=C][/O][C@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b10-7-,16-13-/t17-/m0/s1
Topological polar surface area: 49.8
XLogP: 5.6