introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tetrapeptide composed of L-arginine, two L-phenylalanine units and L-cysteine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-phenylalanine and a L-cysteine.
IUPAC name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
SMILES: N=C(N)NCCC[C@H](N)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CS)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H37N7O5S/c28-19(12-7-13-31-27(29)30)23(35)32-20(14-17-8-3-1-4-9-17)24(36)33-21(15-18-10-5-2-6-11-18)25(37)34-22(16-40)26(38)39/h1-6,8-11,19-22,40H,7,12-16,28H2,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H4,29,30,31)/t19-,20-,21-,22-/m0/s1
Topological polar surface area: 216.0
XLogP: -1.9
The molecule is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as tetracosanoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine.
IUPAC name: [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-4-yl] sulfate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)N=C([O-])CCCCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/p-1/b37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1
Topological polar surface area: 203.0
XLogP: 15.1
The molecule is a 1,2-diacyl-sn-glycerol where oleoyl and arachidonoyl are the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an arachidonic acid.
IUPAC name: [(2S)-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)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][O][C@@H1][Branch1][Ring1][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/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39,42H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m0/s1
Topological polar surface area: 72.8
XLogP: 13.4
The molecule is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4,8-dimethylnonanoic acid. It is a medium-chain fatty acyl-CoA and a multi-methyl-branched fatty acyl-CoA. It derives from a 4,8-dimethylnonanoic acid. It is a conjugate acid of a 4,8-dimethylnonanoyl-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] 4,8-dimethylnonanethioate
SMILES: CC(C)CCCC(C)CCC(=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][Branch1][C][C][C][C][C][C][Branch1][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/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20?,21-,25-,26-,27+,31-/m1/s1
Topological polar surface area: 389.0
XLogP: -1.6
The molecule is a dihydroxyanthraquinone that is chrysazin which is substituted by a 3-hydroxybutanoyl group at position 2 and by a 2-methoxy-2-oxoethyl at position 3. It is a dihydroxyanthraquinone, a polyketide, a polyphenol, a methyl ester and a beta-hydroxy ketone.
IUPAC name: methyl 2-[4,5-dihydroxy-3-(3-hydroxybutanoyl)-9,10-dioxoanthracen-2-yl]acetate
SMILES: COC(=O)Cc1cc2c(c(O)c1C(=O)CC(C)O)C(=O)c1c(O)cccc1C2=O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C21H18O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,9,22-23,27H,6,8H2,1-2H3
Topological polar surface area: 138.0
XLogP: 1.9
The molecule is an amino trisaccharide comprised of two beta-D-galactose residues linked (1->4), with the one at the reducing end being linked (1->4) to an N-acetyl-D-glucosamine residue. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16-,17+,18?,19+,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.9
The molecule is a pyridine alkaloid that is 1,4-dihydroxypyridin-2(1H)-one substituted by a cis-1,4-dihydroxycyclohexyl group at position 5 and a (2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl moiety at position 3. It is isolated from the mycelium of the entomogenous fungus, Paecilomyces militaris and has been found to induce pronounced neurite sprouting. It has a role as a metabolite. It is a pyridone, an enone, a secondary alcohol, a tertiary alcohol, a dihydroxypyridine, a pyridine alkaloid and an aromatic ketone.
IUPAC name: 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one
SMILES: CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(C2(O)CCC(O)CC2)cn(O)c1=O
SELFIES: [C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][/C][=C][Branch1][C][C][/C][=C][/C][=C][/C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][#C][C][Branch1][C][O][C][C][C][Branch1][C][O][C][C][Ring1][Branch2][=C][N][Branch1][C][O][C][Ring1][S][=O]
InChI: InChI=1S/C26H37NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32-33H,5,10-14H2,1-4H3/b8-6+,9-7+,18-15+/t17-,19-,20?,26?/m1/s1
Topological polar surface area: 118.0
XLogP: 4.2
The molecule is a phosphatidylcholine 42:2 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (5Z,9Z)-hexacosadienoyl respectively. It derives from a hexadecanoic acid and a (5Z,9Z)-5,9-hexacosadienoic acid.
IUPAC name: [(2R)-2-[(5Z,9Z)-hexacosa-5,9-dienoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
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][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h28-29,35,37,48H,6-27,30-34,36,38-47H2,1-5H3/b29-28-,37-35-/t48-/m1/s1
Topological polar surface area: 111.0
XLogP: 17.0
The molecule is a L-arginine derivative having two methyl groups at the N(omega)- and N'(omega)-positions It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of guanidines, a non-proteinogenic L-alpha-amino acid, a L-arginine derivative and a dimethylarginine. It is a tautomer of a N(omega),N'(omega)-dimethyl-L-arginine zwitterion.
IUPAC name: (2S)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid
SMILES: CN=C(NC)NCCC[C@H](N)C(=O)O
SELFIES: [C][N][=C][Branch1][Ring1][N][C][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1
Topological polar surface area: 99.7
XLogP: -3.7
The molecule is a hydroperoxyoctadecatrienoate that is the conjugate base of (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of a (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoic acid.
IUPAC name: (9Z,11E,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate
SMILES: CC/C=C\CC(/C=C/C=C\CCCCCCCC(=O)[O-])OO
SELFIES: [C][C][/C][=C][\C][C][Branch1][P][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+
Topological polar surface area: 69.6
XLogP: 5.5
The molecule is a pentenoic acid having the double bond at position 2. It is a pentenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
IUPAC name: (E)-pent-2-enoic acid
SMILES: CC/C=C/C(=O)O
SELFIES: [C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
Topological polar surface area: 37.3
XLogP: 1.0
The molecule is a 3-hydroxyaspartic acid that has S configuration at the carbon bearing the amino group. It is a 3-hydroxyaspartic acid, a L-aspartic acid derivative and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 3-hydroxy-D-aspartic acid.
IUPAC name: (2S)-2-amino-3-hydroxybutanedioic acid
SMILES: N[C@H](C(=O)O)C(O)C(=O)O
SELFIES: [N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2?/m0/s1
Topological polar surface area: 121.0
XLogP: -4.4
The molecule is a 4-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-hydroxybutyric acid. It has a role as an anaesthesia adjuvant and an intravenous anaesthetic. It is a short-chain fatty acid anion, a hydroxy fatty acid anion and a 4-hydroxy monocarboxylic acid anion. It derives from a butyrate. It is a conjugate acid of a 4-hydroxybutyric acid.
IUPAC name: 4-hydroxybutanoate
SMILES: O=C([O-])CCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][O]
InChI: InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1
Topological polar surface area: 60.4
XLogP: 0.0
The molecule is a dibenzooxazepine compound having a chloro substituent at the 2-position and a piperazin-1-yl group at the 11-position. It has a role as an antidepressant, an adrenergic uptake inhibitor, a dopaminergic antagonist and a serotonin uptake inhibitor.
IUPAC name: 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
SMILES: Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
SELFIES: [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C]
InChI: InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
Topological polar surface area: 36.9
XLogP: 2.6
The molecule is a secondary amino compound having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents. It has a role as an adrenergic uptake inhibitor, an antidepressant, a xenobiotic and an environmental contaminant. It is an aromatic ether, a secondary amino compound and a member of toluenes.
IUPAC name: (3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
SMILES: CNCC[C@@H](Oc1ccccc1C)c1ccccc1
SELFIES: [C][N][C][C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
Topological polar surface area: 21.3
XLogP: 3.7
The molecule is a 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated. It has a role as a metabolite and a keratolytic drug. It is a 2-hydroxy monocarboxylic acid and a primary alcohol. It derives from an acetic acid. It is a conjugate acid of a glycolate.
IUPAC name: 2-hydroxyacetic acid
SMILES: O=C(O)CO
SELFIES: [O][=C][Branch1][C][O][C][O]
InChI: InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
Topological polar surface area: 57.5
XLogP: -1.1
The molecule is a benzylisoquinoline alkaloid that is berbamunine in which the methyl group is replaced with a hydrogen on one of the tetrahydroisoquinolinol rings. It has a role as a metabolite. It is a benzyltetrahydroisoquinoline, an isoquinolinol and a bisbenzylisoquinoline alkaloid. It derives from a berbamunine.
IUPAC name: (1R)-1-[[4-hydroxy-3-[4-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILES: COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(O)c(OC)cc5CCN4C)ccc3O)cc1)NCC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][Branch2][Branch1][Ring1][C][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][=C][C][Branch2][Ring1][Branch2][C][C@@H1][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C][C][N][Ring1][=N][C][=C][C][=C][Ring2][Ring1][Branch1][O][C][=C][Ring2][Ring1][=N][N][C][C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3/t28-,29+/m0/s1
Topological polar surface area: 104.0
XLogP: 5.6
The molecule is an amino sugar that consists of beta-L-altropyranose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is an amino sugar and a trideoxyhexose derivative.
IUPAC name: N-[(2S,3R,4S,5R,6S)-5-acetamido-4,6-dihydroxy-2-methyloxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@H](O)[C@@H](N=C(C)O)[C@@H](O)O[C@H]1C
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][O][C@H1][Ring1][N][C]
InChI: InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9-,10-/m0/s1
Topological polar surface area: 108.0
XLogP: -2.1
The molecule is an acene that consists of six ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of hexacenes.
IUPAC name: hexacene
SMILES: c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1
SELFIES: [C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][C][Ring1][=C][=C][C][Ring2][Ring1][C][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C26H16/c1-2-6-18-10-22-14-26-16-24-12-20-8-4-3-7-19(20)11-23(24)15-25(26)13-21(22)9-17(18)5-1/h1-16H
Topological polar surface area: 0.0
XLogP: 8.2
The molecule is a 3-hydroxy steroid that is estrone substituted by a beta-hydroxy group at position 16. It has a role as an estrogen and a human xenobiotic metabolite. It is a 16beta-hydroxy steroid, a 3-hydroxy steroid, a 17-oxo steroid, a member of phenols and a secondary alpha-hydroxy ketone. It derives from an estrone. It derives from a hydride of an estrane.
IUPAC name: (8R,9S,13S,14S,16S)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)C2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C@H1][Branch1][C][O][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1
Topological polar surface area: 57.5
XLogP: 2.6
The molecule is a glycine derivative that is L-alpha-phenylglycine substituted at positions 3 and 5 on the phenyl ring by hydroxy groups. It is a member of resorcinols and a non-proteinogenic L-alpha-amino acid. It derives from a L-alpha-phenylglycine. It is a tautomer of a (S)-3,5-dihydroxyphenylglycine zwitterion.
IUPAC name: (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acid
SMILES: N[C@H](C(=O)O)c1cc(O)cc(O)c1
SELFIES: [N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1
Topological polar surface area: 104.0
XLogP: -2.4
The molecule is an amidobenzoate consisting of anthranilate carrying an N-formyl group. It has a role as a human metabolite. It derives from an anthranilate. It is a conjugate base of a N-formylanthranilic acid.
IUPAC name: 2-formamidobenzoate
SMILES: O=C(O)c1ccccc1N=C[O-]
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][O-1]
InChI: InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1
Topological polar surface area: 69.2
XLogP: 1.8
The molecule is a omega-amino fatty acid that is nonanoic acid substituted by an amino group at position 9. It has a role as a metabolite. It derives from a nonanoic acid.
IUPAC name: 9-aminononanoic acid
SMILES: NCCCCCCCCC(=O)O
SELFIES: [N][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H19NO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-8,10H2,(H,11,12)
Topological polar surface area: 63.3
XLogP: -2.1
The molecule is a HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 16. It is a HETE and a secondary allylic alcohol. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 16-HETE(1-).
IUPAC name: (5Z,8Z,11Z,14Z)-16-hydroxyicosa-5,8,11,14-tetraenoic acid
SMILES: CCCCC(O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][Branch1][C][O][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-
Topological polar surface area: 57.5
XLogP: 4.8
The molecule is an isoquinoline alkaloid that is 1',2'-didehydroemetan bearing two hydroxy substituents at positions 6' and 9 as well as three methoxy substituents at positions 7', 10 and 11. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, a pyridoisoquinoline, a polyphenol and an aromatic ether. It derives from a hydride of an emetan.
IUPAC name: (2R,3R,11bS)-3-ethyl-2-[(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
SMILES: CC[C@H]1CN2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21
SELFIES: [C][C][C@H1][C][N][C][C][C][=C][Branch1][S][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C@@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][Ring1][C][C][=N][C][C][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][Ring1][=N]
InChI: InChI=1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1
Topological polar surface area: 83.8
XLogP: 3.9
The molecule is the stable isotope of niobium with relative atomic mass 92.906378, 100 atom percent natural abundance and nuclear spin 9/2.
IUPAC name: niobium-93
SMILES: [Nb]
SELFIES: [Nb]
InChI: InChI=1S/Nb/i1+0
Topological polar surface area: 0.0
The molecule is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][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@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1
Topological polar surface area: 257.0
XLogP: -5.8
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and 8-epi-prostaglandin F2alpha respectively. It derives from an 8-epi-prostaglandin F2alpha and an octadecanoic acid.
IUPAC name: [(2R)-2-[(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C[C@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][C@H1][C@@H1][Branch1][N][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][#C][O]
InChI: InChI=1S/C46H86NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-45(51)55-37-40(38-57-59(53,54)56-35-34-47(3,4)5)58-46(52)31-27-23-22-25-29-41-42(44(50)36-43(41)49)33-32-39(48)28-24-9-7-2/h22,25,32-33,39-44,48-50H,6-21,23-24,26-31,34-38H2,1-5H3/b25-22-,33-32+/t39-,40+,41-,42+,43-,44+/m0/s1
Topological polar surface area: 172.0
XLogP: 10.1