introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine. It is an aromatic amide, an organochlorine compound, an organofluorine compound, a member of pyrazoles, an olefinic phospholipid and a bridged compound.
IUPAC name: N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILES: Cn1cc(C(O)=Nc2cccc3c2C2CCC3C2=C(Cl)Cl)c(C(F)F)n1
SELFIES: [C][N][C][=C][Branch2][Ring1][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Branch1][C][Cl][Cl][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26)
Topological polar surface area: 46.9
XLogP: 4.0
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (11Z)-icosenoic acid with the hydroxy group of ethanol. It derives from an (11Z)-icos-11-enoic acid.
IUPAC name: ethyl (Z)-icos-11-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC
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][C]
InChI: InChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h11-12H,3-10,13-21H2,1-2H3/b12-11-
Topological polar surface area: 26.3
XLogP: 9.0
The molecule is an alpha-amino-acid anion that is the conjugate base of lysine, arising from deprotonation of the carboxy group. It is a conjugate base of a lysine.
IUPAC name: 2,6-diaminohexanoate
SMILES: NCCCCC(N)C(=O)[O-]
SELFIES: [N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1
Topological polar surface area: 92.2
XLogP: -2.4
The molecule is a heteroaryl hydroxy compound that is pyridazin-3-ol substituted by an amino group at position 5 and a chloro group at position 4. It is a metabolite of the herbicide chloridazone. It has a role as a marine xenobiotic metabolite. It is a member of pyridazines, an organochlorine compound, a heteroaryl hydroxy compound and a primary arylamine.
IUPAC name: 4-amino-5-chloro-1H-pyridazin-6-one
SMILES: Nc1cnnc(O)c1Cl
SELFIES: [N][C][=C][N][=N][C][Branch1][C][O][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
Topological polar surface area: 67.5
XLogP: -0.3
The molecule is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.
IUPAC name: [(1S,2S,4S,5R,7E,9S,11E,14R,15R)-14-acetyloxy-5-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate
SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C/C(C)=C/C[C@H](OC(C)=O)/C(C)=C/C[C@@H](O)[C@]1(C)O[C@@H]21
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C@H1][Ring1][=Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][/C][Branch1][C][C][=C][/C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][/C][Branch1][C][C][=C][/C][C@@H1][Branch1][C][O][C@][Branch1][C][C][O][C@@H1][Ring2][Ring1][O][Ring1][Ring2]
InChI: InChI=1S/C24H32O8/c1-12-7-9-17(29-15(4)25)13(2)8-10-19(27)24(6)22(32-24)21-20(14(3)23(28)31-21)18(11-12)30-16(5)26/h7-8,17-22,27H,3,9-11H2,1-2,4-6H3/b12-7+,13-8+/t17-,18+,19+,20+,21-,22-,24-/m0/s1
Topological polar surface area: 112.0
XLogP: 1.7
The molecule is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole.
IUPAC name: 1-methylpyrazole-4-carboxylic acid
SMILES: Cn1cc(C(=O)O)cn1
SELFIES: [C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][Branch2]
InChI: InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)
Topological polar surface area: 55.1
XLogP: -0.2
The molecule is a tetrapeptide composed of L-arginine, L-asparagine, glycine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-asparagine, a glycine and a L-serine.
IUPAC name: (2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILES: N=C(O)C[C@H](N=C(O)[C@@H](N)CCCNC(=N)N)C(O)=NCC(O)=N[C@@H](CO)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H28N8O7/c16-7(2-1-3-20-15(18)19)12(27)23-8(4-10(17)25)13(28)21-5-11(26)22-9(6-24)14(29)30/h7-9,24H,1-6,16H2,(H2,17,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30)(H4,18,19,20)/t7-,8-,9-/m0/s1
Topological polar surface area: 278.0
XLogP: -7.9
The molecule is an organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by p-fluorophenyl groups and a hydrogen attached to one of the methyl groups is replaced by a 1H-1,2,4-triazol-1-yl group. It is a broad-sepctrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of monofluorobenzenes, a member of triazoles, an organosilicon compound, a conazole fungicide and a triazole fungicide.
IUPAC name: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane
SMILES: C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
SELFIES: [C][Si][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
Topological polar surface area: 30.7
The molecule is the (S)-enantiomer of alpha-terpineol. It has a role as a plant metabolite. It is an enantiomer of a (R)-(+)-alpha-terpineol.
IUPAC name: 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol
SMILES: CC1=CC[C@@H](C(C)(C)O)CC1
SELFIES: [C][C][=C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2]
InChI: InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1
Topological polar surface area: 20.2
XLogP: 1.8
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7, isoprenyl groups at positions 4 and 5 and a methoxy group at position 6. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of xanthones and an aromatic ether.
IUPAC name: 1,3,7-trihydroxy-6-methoxy-4,5-bis(3-methylbut-2-enyl)xanthen-9-one
SMILES: COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C24H26O6/c1-12(2)6-8-14-17(25)11-18(26)20-21(28)16-10-19(27)23(29-5)15(9-7-13(3)4)22(16)30-24(14)20/h6-7,10-11,25-27H,8-9H2,1-5H3
Topological polar surface area: 96.2
XLogP: 6.3
The molecule is a member of the class of hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5.
IUPAC name: 2,5-ditert-butylbenzene-1,4-diol
SMILES: CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][O]
InChI: InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3
Topological polar surface area: 40.5
XLogP: 4.6
The molecule is an imidazolidine-2,4-dione (hydantoin) in which the imidazolidine nucleus carries a methyl group at N-3 and has ethyl and phenyl substituents at C-5. An anticonvulsant, it is no longer available in the USA or the UK but is still studied largely because of its interesting hydroxylation polymorphism. It has a role as an anticonvulsant.
IUPAC name: 5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione
SMILES: CCC1(c2ccccc2)N=C(O)N(C)C1=O
SELFIES: [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][N][Branch1][C][C][C][Ring1][=N][=O]
InChI: InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)
Topological polar surface area: 49.4
XLogP: 1.5
The molecule is a DiHDPA obtained by formal dihydroxylation of the 19,20-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a metabolite.
IUPAC name: (4Z,7Z,10Z,13Z,16Z)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid
SMILES: CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][C][Branch1][C][O][C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14-
Topological polar surface area: 77.8
XLogP: 4.4
The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 23 and 29. It has been isolated from the stem bark of Kalopanax pictus. It has a role as a metabolite and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
IUPAC name: (2R,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: C[C@@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C@@][Branch1][Ring1][C][O][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][N][C][Ring2][Ring2][C]
InChI: InChI=1S/C30H48O5/c1-25(17-31)12-14-30(24(34)35)15-13-28(4)19(20(30)16-25)6-7-22-26(2)10-9-23(33)27(3,18-32)21(26)8-11-29(22,28)5/h6,20-23,31-33H,7-18H2,1-5H3,(H,34,35)/t20-,21+,22+,23-,25+,26-,27-,28+,29+,30-/m0/s1
Topological polar surface area: 98.0
XLogP: 5.2
The molecule is a hydroxyether that is the ethyl ether derivative of ethylene glycol. It has a role as a protic solvent and a teratogenic agent. It is a hydroxyether and a primary alcohol. It derives from an ethylene glycol.
IUPAC name: 2-ethoxyethanol
SMILES: CCOCCO
SELFIES: [C][C][O][C][C][O]
InChI: InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
Topological polar surface area: 29.5
XLogP: -0.3
The molecule is a steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a 3-oxo-Delta(1),Delta(4)-steroid, a 9-hydroxy steroid and a steroid acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-). It derives from a hydride of a pregnane.
IUPAC name: (2S)-2-[(8S,9R,10S,13S,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILES: C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C
SELFIES: [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][O][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C22H30O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h8-9,12-13,16-18,26H,4-7,10-11H2,1-3H3,(H,24,25)/t13-,16+,17-,18-,20+,21-,22+/m0/s1
Topological polar surface area: 74.6
XLogP: 3.4
The molecule is a alpha,omega-dicarboxylic acid that is azelaic acid substituted by amino groups at positions 2 and 6. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a 3-hydroxy carboxylic acid, a gamma-amino acid, a diamino acid and an alpha,omega-dicarboxylic acid.
IUPAC name: 2,6-diamino-7-hydroxynonanedioic acid
SMILES: NC(CCCC(N)C(O)CC(=O)O)C(=O)O
SELFIES: [N][C][Branch2][Ring1][C][C][C][C][C][Branch1][C][N][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H18N2O5/c10-5(7(12)4-8(13)14)2-1-3-6(11)9(15)16/h5-7,12H,1-4,10-11H2,(H,13,14)(H,15,16)
Topological polar surface area: 147.0
XLogP: -6.6
The molecule is an isocyanate that is diphenylmethane with a isocyanato substituent at the 4-position of one phenyl ring and a methyl group at the 4-position of the other.
IUPAC name: 1-isocyanato-4-[(4-methylphenyl)methyl]benzene
SMILES: Cc1ccc(Cc2ccc(N=C=O)cc2)cc1
SELFIES: [C][C][=C][C][=C][Branch1][#C][C][C][=C][C][=C][Branch1][Ring2][N][=C][=O][C][=C][Ring1][=Branch2][C][=C][Ring1][S]
InChI: InChI=1S/C15H13NO/c1-12-2-4-13(5-3-12)10-14-6-8-15(9-7-14)16-11-17/h2-9H,10H2,1H3
Topological polar surface area: 29.4
XLogP: 5.0
The molecule is a pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has a role as a metabolite and an antileishmanial agent. It is an enol, an enone, a pentacyclic triterpenoid, a member of quinomethanes and a primary alcohol.
IUPAC name: (6aS,6bS,8aR,11S,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,14a-pentamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one
SMILES: CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](CO)CC[C@]3(C)CC[C@]12C
SELFIES: [C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][Ring1][Branch2][=C][C][=C][C@@][Ring1][=Branch1][Branch1][C][C][C][C][C@@][Branch1][C][C][C@@H1][C][C@@H1][Branch1][Ring1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C][C][C@][Ring2][Ring1][Ring1][Ring1][=C][C]
InChI: InChI=1S/C28H38O3/c1-17-19-6-7-22-26(3,20(19)15-21(30)24(17)31)11-13-28(5)23-14-18(16-29)8-9-25(23,2)10-12-27(22,28)4/h6-7,15,18,23,29,31H,8-14,16H2,1-5H3/t18-,23+,25+,26-,27+,28-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.6
The molecule is a member of the class of furans used to treat peptic ulcer disease (PUD) and gastroesophageal reflux disease. It has a role as an anti-ulcer drug, a H2-receptor antagonist, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of furans, a tertiary amino compound, a C-nitro compound and an organic sulfide.
IUPAC name: (E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILES: CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
SELFIES: [C][N][/C][=Branch1][#Branch1][=C][\N+1][=Branch1][C][=O][O-1][N][C][C][S][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][O][Ring1][=Branch2]
InChI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
Topological polar surface area: 112.0
XLogP: 0.3
The molecule is a tetrasaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][#Branch1][=C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Branch1][=C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][#C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][=N][O][C@H1][Ring2][Branch1][#Branch1][O]
InChI: InChI=1S/C32H51NO27/c1-9(37)33-17-22(46)19(43)16(55-26(17)47)8-54-30(27(48)49)3-14(20(44)24(58-30)12(40)6-35)57-32(29(52)53)4-15(21(45)25(60-32)13(41)7-36)56-31(28(50)51)2-10(38)18(42)23(59-31)11(39)5-34/h10-26,34-36,38-47H,2-8H2,1H3,(H,33,37)(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,30-,31-,32-/m1/s1
Topological polar surface area: 469.0
XLogP: -8.7
The molecule is a monocarboxylic acid anion that is the conjugate base of oscr#34, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#34.
IUPAC name: 19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonadecanoate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch2][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C25H48O6/c1-21-22(26)20-23(27)25(31-21)30-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(28)29/h21-23,25-27H,2-20H2,1H3,(H,28,29)/p-1/t21-,22+,23+,25+/m0/s1
Topological polar surface area: 99.0
XLogP: 7.7
The molecule is a labdane diterpenoid that is the 1,9-dideoxy derivative of forskolin. It has a role as a plant metabolite. It is a labdane diterpenoid, an acetate ester and an organic heterotricyclic compound. It derives from a forskolin.
IUPAC name: [(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate
SMILES: C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1
SELFIES: [C][=C][C@@][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][C][Branch1][C][C][O][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1
Topological polar surface area: 72.8
XLogP: 3.3
The molecule is a viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted to the corresponding (6-O-acetyl)-beta-D-glucopyranoside. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside, a member of phenols, an acetate ester and a beta-D-glucoside. It derives from a homoeriodictyol and a 6-O-acetyl-beta-D-glucose.
IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
SMILES: COc1cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][Ring1][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=N][O][C][=C][Ring2][Ring1][=Branch1][O][Ring2][Ring1][O][=C][C][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C24H26O12/c1-10(25)33-9-19-21(29)22(30)23(31)24(36-19)34-12-6-14(27)20-15(28)8-16(35-18(20)7-12)11-3-4-13(26)17(5-11)32-2/h3-7,16,19,21-24,26-27,29-31H,8-9H2,1-2H3/t16-,19+,21+,22-,23+,24+/m0/s1
Topological polar surface area: 181.0
XLogP: 0.6
The molecule is a CMP-sugar having N,N-diacetyllegionaminic acid as the sugar component. It derives from a legionaminic acid. It is a conjugate acid of a CMP-N,N-diacetyllegionaminate(2-).
IUPAC name: (2R,4S,5R,6S)-5-acetamido-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]([C@@H]1O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)nc3O)[C@H](O)[C@@H]2O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O)[C@@H](C)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Branch1][S][C@@H1][O][C@][Branch2][Ring2][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1
Topological polar surface area: 309.0
XLogP: -6.2
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid.
IUPAC name: (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=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][=Branch1][C][=O][O-1]
InChI: InChI=1S/C32H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-31H2,1H3,(H,33,34)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 40.1
XLogP: 12.8
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (R)-dihomocitric acid; major structure at pH 7.3. It is a conjugate base of a (2R)-dihomocitric acid.
IUPAC name: (2R)-2-hydroxypentane-1,2,5-tricarboxylate
SMILES: O=C([O-])CCC[C@@](O)(CC(=O)[O-])C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C@@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H12O7/c9-5(10)2-1-3-8(15,7(13)14)4-6(11)12/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t8-/m1/s1
Topological polar surface area: 141.0
XLogP: 0.6
The molecule is the 5-N-formyl derivative of 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate. It is a ribose monophosphate, a N-glycosyl compound, a pyrimidone, an aminopyrimidine and a formamidopyrimidine. It is a conjugate acid of a 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-).
IUPAC name: [(2R,3S,4R,5R)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: N=c1nc(O)c(N=CO)c(N[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][Branch1][Ring2][N][=C][O][=C][Branch2][Ring1][=Branch2][N][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][NH1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 225.0
XLogP: -4.9