introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methyl group at position 7 and a propylidene group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite and a Penicillium metabolite. It is a gamma-lactone, a member of 2-benzofurans and a member of catechols.
IUPAC name: (3Z)-5,6-dihydroxy-7-methyl-3-propylidene-2-benzofuran-1-one
SMILES: CC/C=C1\OC(=O)c2c1cc(O)c(O)c2C
SELFIES: [C][C][/C][=C][\O][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C]
InChI: InChI=1S/C12H12O4/c1-3-4-9-7-5-8(13)11(14)6(2)10(7)12(15)16-9/h4-5,13-14H,3H2,1-2H3/b9-4-
Topological polar surface area: 66.8
XLogP: 2.3
The molecule is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, an organic heterotetracyclic compound, a methyl ester and an alkaloid ester.
IUPAC name: methyl (1S,14S,15R,18S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
SMILES: CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@@H]2C(=O)OC
SELFIES: [C][C][C@H1][C][N][Branch1][C][C][C@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][Ring2][Ring1][Ring1][C@@H1][Ring1][S][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14-,17-,19-/m0/s1
Topological polar surface area: 62.4
XLogP: 3.3
The molecule is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (R)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (S)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (S,R)-fenoxanil.
IUPAC name: (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dichlorophenoxy)propanamide
SMILES: CC(C)[C@@](C)(C#N)N=C(O)[C@@H](C)Oc1ccc(Cl)cc1Cl
SELFIES: [C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][#N][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/t10-,15-/m1/s1
Topological polar surface area: 62.1
XLogP: 4.5
The molecule is any member of the class of catechols that is catechol in which the hydrogen at position 3 is substituted by an all-trans-polyprenyl group.
IUPAC name: 3-(3-methylbut-2-enyl)benzene-1,2-diol
SMILES: CC(C)=CCc1cccc(O)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C11H14O2/c1-8(2)6-7-9-4-3-5-10(12)11(9)13/h3-6,12-13H,7H2,1-2H3
Topological polar surface area: 40.5
XLogP: 3.1
The molecule is a homodetic cyclic peptide composed of L-alanyl, Lasparaginyl, L-prolylglycyl, L-leucyl, L-prolyl and L-tyrosyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.
IUPAC name: 2-[(3S,9S,15S,18S,21S,24S)-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-15-yl]acetamide
SMILES: CC(C)C[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(=N)O)N=C(O)[C@H](C)N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)[C@@H]2CCCN2C1=O
SELFIES: [C][C][Branch1][C][C][C][C@@H1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring2][Ring2][=C][=O]
InChI: InChI=1S/C34H48N8O9/c1-18(2)14-23-33(50)42-13-5-7-26(42)32(49)39-22(15-20-8-10-21(43)11-9-20)30(47)37-19(3)29(46)40-24(16-27(35)44)34(51)41-12-4-6-25(41)31(48)36-17-28(45)38-23/h8-11,18-19,22-26,43H,4-7,12-17H2,1-3H3,(H2,35,44)(H,36,48)(H,37,47)(H,38,45)(H,39,49)(H,40,46)/t19-,22-,23-,24-,25-,26-/m0/s1
Topological polar surface area: 249.0
XLogP: -0.5
The molecule is an organic heteropentacyclic compound resulting from the formal condensation of the 3-keto-aldehyde moiety of oxymetholone with hydrazine. Like oxymetholone, it is a synthetic anabolic steroid. It has both anabolic and androgenic properties, and has been used to treat hereditary angioedema and various vascular disorders. It has also been widely abused by professional athletes. It has a role as an androgen and an anabolic agent. It is a 17beta-hydroxy steroid, a tertiary alcohol, an anabolic androgenic steroid and an organic heteropentacyclic compound. It derives from an oxymetholone.
IUPAC name: (1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
SMILES: C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
SELFIES: [C][C@][C][C][=C][NH1][N][=C][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][C][C@@H1][C@@H1][Ring1][=N][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O]
InChI: InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1
Topological polar surface area: 48.9
XLogP: 4.5
The molecule is a diamine that is 1,2-phenylenediamine carrying a methyl substituent at position 4 and a 3-phenylpropyl substituent at position N1. It has a role as a NF-kappaB inhibitor. It is a diamine and a substituted aniline. It derives from a 1,2-phenylenediamine.
IUPAC name: 4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine
SMILES: Cc1ccc(NCCCc2ccccc2)c(N)c1
SELFIES: [C][C][=C][C][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][P]
InChI: InChI=1S/C16H20N2/c1-13-9-10-16(15(17)12-13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,17H2,1H3
Topological polar surface area: 38.0
XLogP: 3.9
The molecule is a 17-oxo steroid that is androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group. A selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer. It has a role as an EC 1.14.14.14 (aromatase) inhibitor, an antineoplastic agent, an environmental contaminant and a xenobiotic. It is a 17-oxo steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an androstane.
IUPAC name: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES: C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
SELFIES: [C][=C][C][C@@H1][C@H1][Branch2][Ring1][C][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][Branch1][Ring1][Branch2]
InChI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
Topological polar surface area: 34.1
XLogP: 3.1
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of ent-copal-8-ol diphosphate; major species at pH 7.3. It is a conjugate base of an ent-copal-8-ol diphosphate.
IUPAC name: [[(E)-5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-oxidophosphoryl] phosphate
SMILES: C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CC[C@H]1[C@]2(C)CCCC(C)(C)[C@H]2CC[C@]1(C)O
SELFIES: [C][/C][=Branch2][Ring1][Ring2][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][C][C@H1][C@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch2][C][C][C@][Ring1][=N][Branch1][C][C][O]
InChI: InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19-,20+/m1/s1
Topological polar surface area: 142.0
XLogP: 2.7
The molecule is an azaspiro compound that is spirapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid group. It is the active metabolite of the angiotensin-converting enzyme (ACE) inhibitor spirapril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an azaspiro compound, a dicarboxylic acid, a dipeptide, a dithioketal, a pyrrolidinecarboxylic acid, a secondary amino compound and a tertiary carboxamide.
IUPAC name: (8S)-7-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
SELFIES: [C][C@H1][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][S][C][C][S][Ring1][#Branch2]
InChI: InChI=1S/C20H26N2O5S2/c1-13(21-15(18(24)25)8-7-14-5-3-2-4-6-14)17(23)22-12-20(28-9-10-29-20)11-16(22)19(26)27/h2-6,13,15-16,21H,7-12H2,1H3,(H,24,25)(H,26,27)/t13-,15-,16-/m0/s1
Topological polar surface area: 158.0
XLogP: 0.3
The molecule is an organic chloride salt having 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium as the counterion. It is widely used to visualise and quantify the presence of amyloids, both in vitro and in vivo. It has a role as a fluorochrome and a histological dye. It contains a thioflavin T cation.
IUPAC name: 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline;chloride
SMILES: Cc1ccc2c(c1)SC(=C1C=CC(=[N+](C)C)C=C1)N2C.[Cl-]
SELFIES: [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][Ring1][#C][C].[Cl-1]
InChI: InChI=1S/C17H19N2S.ClH/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1
Topological polar surface area: 35.4
The molecule is an organophosphate oxoanion taht is the dianion of glyceraldehyde 3-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glyceraldehyde 3-phosphate.
IUPAC name: (2-hydroxy-3-oxopropyl) phosphate
SMILES: O=CC(O)COP(=O)([O-])[O-]
SELFIES: [O][=C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2
Topological polar surface area: 110.0
XLogP: -2.8
The molecule is a pyrene compound having a hydroxy substituent at the 8-position and sulfonate groups in the 1-, 3- and 6-positions. It has a role as a fluorochrome. It derives from a hydride of a pyrene.
IUPAC name: 8-hydroxypyrene-1,3,6-trisulfonate
SMILES: O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c4ccc1c2c34
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][Branch1][C][O-1][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][C][Ring1][=Branch1]
InChI: InChI=1S/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3
Topological polar surface area: 217.0
XLogP: 0.7
The molecule is a dicarboxylic acid dianion that is obtained by removal of a proton from both of the carboxylic acid groups of citramalic acid. It has a role as a human metabolite and a plant metabolite. It derives from a butenedioate. It is a conjugate base of a citramalic acid.
IUPAC name: 2-hydroxy-2-methylbutanedioate
SMILES: CC(O)(CC(=O)[O-])C(=O)[O-]
SELFIES: [C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2
Topological polar surface area: 101.0
XLogP: 0.2
The molecule is the O-hydroxy(phenyl)phosphinoyl derivative of ecgonine methyl ester. It has a role as an epitope. It is a tropane alkaloid, a methyl ester and a phosphonic ester. It derives from an ecgonine methyl ester.
IUPAC name: [(1R,2R,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylphosphinic acid
SMILES: COC(=O)[C@H]1[C@@H](OP(=O)(O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][P][O][P][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][C][C][C@H1][Ring1][P][N][Ring1][Branch1][C]
InChI: InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1
Topological polar surface area: 76.1
XLogP: -1.1
The molecule is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, and 4' positions have been replaced by bromines.
IUPAC name: 2,4-dibromo-1-(4-bromophenoxy)benzene
SMILES: Brc1ccc(Oc2ccc(Br)cc2Br)cc1
SELFIES: [Br][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br][C][=C][Ring1][#C]
InChI: InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H
Topological polar surface area: 9.2
XLogP: 5.5
The molecule is a member of the class of quinazolines carrying a 3-bromophenylamino substituent at position 4 and two methoxy substituents at positions 6 and 7. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an epidermal growth factor receptor antagonist. It is a member of quinazolines, an aromatic amine, a secondary amino compound, a member of bromobenzenes and an aromatic ether. It is a conjugate base of a PD-153035(1+).
IUPAC name: N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine
SMILES: COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
SELFIES: [C][O][C][=C][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C]
InChI: InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
Topological polar surface area: 56.3
XLogP: 4.0
The molecule is an organic heteropentacyclic compound that is naloxone in which the keto group is replaced by a PEG moiety. Used for treatment of opioid-induced constipation. It has a role as a mu-opioid receptor antagonist and a cathartic. It is an organic heteropentacyclic compound, a member of phenols, an aromatic ether, a tertiary alcohol and a polyether. It derives from a naloxone. It derives from a hydride of a morphinan.
IUPAC name: (4R,4aS,7S,7aR,12bS)-7-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5
SELFIES: [C][=C][C][N][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C@@H1][Branch2][Ring1][Branch2][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][C][C@@][Ring2][Ring2][Branch1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][C][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1
Topological polar surface area: 127.0
XLogP: -1.0
The molecule is a furanocoumarin that is 7H-furo[3,2-g][1]benzopyran-7-one substituted by a [(2S)-3,3-dimethyloxiran-2-yl]methoxy group at position 4. It has a role as a plant metabolite. It is a furanocoumarin, a lactone and an epoxide.
IUPAC name: 4-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
SMILES: CC1(C)O[C@H]1COc1c2ccoc2cc2oc(=O)ccc12
SELFIES: [C][C][Branch1][C][C][O][C@H1][Ring1][Ring2][C][O][C][=C][C][=C][O][C][Ring1][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][Ring1][=C][=Ring1][#Branch1]
InChI: InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1
Topological polar surface area: 61.2
XLogP: 2.6
The molecule is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isoheptadecanoyl-CoA. Major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an isoheptadecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(15-methylhexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)CCCCCCCCCCCCCC(=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][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C38H68N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h24-27,31-33,37,48-49H,5-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/t27-,31-,32-,33+,37-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.6
The molecule is a straight-chain, monounsaturated, 14-carbon long-chain fatty acid with a cis-double bond at position C-5 It is a long-chain fatty acid, a monounsaturated fatty acid and a tetradecenoic acid.
IUPAC name: (Z)-tetradec-5-enoic acid
SMILES: CCCCCCCC/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-10H,2-8,11-13H2,1H3,(H,15,16)/b10-9-
Topological polar surface area: 37.3
XLogP: 5.1
The molecule is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a YoYo-3(4+).
IUPAC name: [7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium;tetraiodide
SMILES: Cn1c(C=CC=C2C=CN(CCC(CCCC(CCN3C=CC(=CC=Cc4[o+]c5ccccc5n4C)c4ccccc43)=[N+](C)C)=[N+](C)C)c3ccccc32)[o+]c2ccccc21.[I-].[I-].[I-].[I-]
SELFIES: [C][N][C][Branch2][#Branch1][C][C][=C][C][=C][C][=C][N][Branch2][Branch1][=N][C][C][C][Branch2][Branch1][C][C][C][C][C][Branch2][Ring2][=Branch1][C][C][N][C][=C][C][=Branch2][Ring1][C][=C][C][=C][C][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1][=N+1][Branch1][C][C][C][=N+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][S][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Branch1][N].[I-1].[I-1].[I-1].[I-1]
InChI: InChI=1S/C53H58N6O2.4HI/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53;;;;/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3;4*1H/q+4;;;;/p-4
Topological polar surface area: 38.7
The molecule is an enal consisting of pent-2-ene having an oxo group at the 1-position It is an enal and a monounsaturated fatty aldehyde.
IUPAC name: (E)-pent-2-enal
SMILES: CC/C=C/C=O
SELFIES: [C][C][/C][=C][/C][=O]
InChI: InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+
Topological polar surface area: 17.1
XLogP: 1.0
The molecule is a tetrapeptide composed of L-isoleucine, L-leucine, L-valine and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-isoleucine, a L-leucine, a L-valine and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: CC[C@H](C)[C@H](N)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][#Branch2][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][C][Branch1][C][C][C]
InChI: InChI=1S/C26H42N4O6/c1-7-16(6)21(27)24(33)28-19(12-14(2)3)23(32)30-22(15(4)5)25(34)29-20(26(35)36)13-17-8-10-18(31)11-9-17/h8-11,14-16,19-22,31H,7,12-13,27H2,1-6H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)/t16-,19-,20-,21-,22-/m0/s1
Topological polar surface area: 171.0
XLogP: -0.7
The molecule is a member of the class of benzenes that is benzene substituted by a decan-3-yl group. It has a role as a metabolite.
IUPAC name: decan-3-ylbenzene
SMILES: CCCCCCCC(CC)c1ccccc1
SELFIES: [C][C][C][C][C][C][C][C][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C16H26/c1-3-5-6-7-9-12-15(4-2)16-13-10-8-11-14-16/h8,10-11,13-15H,3-7,9,12H2,1-2H3
Topological polar surface area: 0.0
XLogP: 6.8
The molecule is a secondary carboxamide resulting from the formal condensation of the amino group of 2,6-dimethylaniline with the carboxy group of (tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetic acid. It is a sodium channel blocker which is used as an antiarrhythmic drug for the management of atrial tachyarrhythmias in Japan. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a secondary carboxamide and an organic heterobicyclic compound.
IUPAC name: N-(2,6-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetamide
SMILES: Cc1cccc(C)c1N=C(O)CC12CCCN1CCC2
SELFIES: [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][C][C][C][C][N][Ring1][Branch1][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20)
Topological polar surface area: 32.299
XLogP: 2.7