introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5, a propan-2-ylidene group at position 3 and a (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl group at position 7. Isolated from Rhus chinensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of 1-benzofurans, a gamma-lactone and a member of phenols.
IUPAC name: 5-hydroxy-3-propan-2-ylidene-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1-benzofuran-2-one
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc2c1OC(=O)C2=C(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Ring1][=Branch1][=C][Branch1][C][C][C]
InChI: InChI=1S/C31H42O3/c1-21(2)11-8-12-23(5)13-9-14-24(6)15-10-16-25(7)17-18-26-19-27(32)20-28-29(22(3)4)31(33)34-30(26)28/h11,13,15,17,19-20,32H,8-10,12,14,16,18H2,1-7H3/b23-13+,24-15+,25-17+
Topological polar surface area: 46.5
XLogP: 10.0
The molecule is a pyrroloquinoline that is 1,2,3,3a-tetrahydro-H-pyrrolo[2,3-b]quinolin-4-one substituted by a hydroxy group at position 3a, a methyl group at position 6 and a phenyl group at position 1. It acts as an inhibitor of ATPase activity of non-muscle myosin II. It has a role as an inhibitor. It is a pyrroloquinoline, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
IUPAC name: 3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILES: Cc1ccc2c(c1)C(=O)C1(O)CCN(c3ccccc3)C1=N2
SELFIES: [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][O][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][C]
InChI: InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3
Topological polar surface area: 52.9
XLogP: 2.4
The molecule is a beta-amino acid anion that is the conjugate base of 3-aminoisobutyric acid, arising from deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of a 3-aminoisobutyric acid and a 3-aminoisobutanoic acid zwitterion.
IUPAC name: 3-amino-2-methylpropanoate
SMILES: CC(CN)C(=O)[O-]
SELFIES: [C][C][Branch1][Ring1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1
Topological polar surface area: 66.2
XLogP: -2.3
The molecule is an amino cyclitol that is scyllo-inositol in which the hydroxy groups at positions 1 and 3 are replaced by guanidino groups. It has a role as a metabolite. It is a member of guanidines and an amino cyclitol. It derives from a scyllo-inositol.
IUPAC name: 2-[(1S,3R,4S,6R)-3-(diaminomethylideneamino)-2,4,5,6-tetrahydroxycyclohexyl]guanidine
SMILES: N=C(N)N[C@@H]1C(O)[C@H](NC(=N)N)[C@@H](O)C(O)[C@H]1O
SELFIES: [N][=C][Branch1][C][N][N][C@@H1][C][Branch1][C][O][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Ring1][=N][O]
InChI: InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/t1-,2+,3?,4+,5-,6?
Topological polar surface area: 210.0
XLogP: -5.5
The molecule is a (2S)-2-hydroxy monocarboxylic acid and a mandelic acid. It is a conjugate acid of a (S)-mandelate. It is an enantiomer of a (R)-mandelic acid.
IUPAC name: (2S)-2-hydroxy-2-phenylacetic acid
SMILES: O=C(O)[C@@H](O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
Topological polar surface area: 57.5
XLogP: 0.6
The molecule is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-tetradecanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-tetradecanoyltaurine.
IUPAC name: 2-(tetradecanoylamino)ethanesulfonate
SMILES: CCCCCCCCCCCCCC([O-])=NCCS(=O)(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C16H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15-22(19,20)21/h2-15H2,1H3,(H,17,18)(H,19,20,21)/p-1
Topological polar surface area: 94.7
XLogP: 4.6
The molecule is a tyrosinyl radical cation. It derives from a D-tyrosine. It is a conjugate acid of a D-tyrosinyl radical. It is an enantiomer of a L-tyrosinyl radical cation.
SMILES: N[C@H](C[C]1C=CC(O)=C[CH+]1)C(=O)O
SELFIES: [N][C@H1][Branch1][=N][C][CH0][C][=C][C][Branch1][C][O][=C][CH1+1][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1/t8-/m1/s1
Topological polar surface area: 64.3
XLogP: -2.3
The molecule is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and development. Initially identified in Gibberella fujikuroi, it differs from gibberellin A1 in lacking an OH group at C-2 (gibbane numbering). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A20(1-).
IUPAC name: (1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@@][C][C][C][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch2][C@H1][Ring1][#Branch2][C@@H1][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1
Topological polar surface area: 83.8
XLogP: 1.2
The molecule is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton with a double bond in the polyketide unit. It is isolated from Lyngbya bouillonii and exhibits cytotoxic activity against several cancer cell lines derived from colon, cervix, and bone. It has a role as a metabolite and an antineoplastic agent.
IUPAC name: (2Z,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone
SMILES: CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C/C=C\C2=N[C@@H](CCC(O)=N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C][/C][=C][\C][=N][C@@H1][Branch2][Ring2][=N][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][P][C][C][S][Ring2][Ring1][=C]
InChI: InChI=1S/C43H65N5O7S/c1-11-28(3)38-41(52)48-23-13-15-34(48)42(53)55-35(43(5,6)7)24-27(2)14-12-16-37-44-31(26-56-37)19-22-36(49)45-33(25-30-17-20-32(54-10)21-18-30)40(51)46(8)29(4)39(50)47(38)9/h12,16-18,20-21,27-29,31,33-35,38H,11,13-15,19,22-26H2,1-10H3,(H,45,49)/b16-12-/t27-,28-,29-,31-,33-,34-,35-,38-/m0/s1
Topological polar surface area: 163.0
XLogP: 6.6
The molecule is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by an ethyl group. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-methoxy-1,3,5-triazine-2,4-diamine.
IUPAC name: 2-N,4-N-diethyl-6-methoxy-1,3,5-triazine-2,4-diamine
SMILES: CCN=c1nc(OC)[nH]c(=NCC)[nH]1
SELFIES: [C][C][N][=C][N][=C][Branch1][Ring1][O][C][NH1][C][=Branch1][Ring2][=N][C][C][NH1][Ring1][O]
InChI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
Topological polar surface area: 72.0
XLogP: 1.8
The molecule is monosodium urate (MSU) or uric acid is the aetiological agent of the acute inflammatory condition gout. It is an organic molecular entity and an imidazopyrimidine.
IUPAC name: sodium;2,8-dioxo-7,9-dihydro-1H-purin-6-olate
SMILES: [Na+].[O-]c1nc(O)nc2[nH]c(O)nc12
SELFIES: [Na+1].[O-1][C][=N][C][Branch1][C][O][=N][C][NH1][C][Branch1][C][O][=N][C][Ring1][O][=Ring1][=Branch1]
InChI: InChI=1S/C5H4N4O3.Na/c10-3-1-2(7-4(11)6-1)8-5(12)9-3;/h(H4,6,7,8,9,10,11,12);/q;+1/p-1
Topological polar surface area: 106.0
The molecule is a hydroxy fatty acid anion that is the conjugate base of (9Z,12R)-12,18-dihydroxyoctadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9Z,12R)-12,18-dihydroxyoctadecenoic acid.
IUPAC name: (Z,12R)-12,18-dihydroxyoctadec-9-enoate
SMILES: O=C([O-])CCCCCCC/C=C\C[C@H](O)CCCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][/C][=C][\C][C@H1][Branch1][C][O][C][C][C][C][C][C][O]
InChI: InChI=1S/C18H34O4/c19-16-12-8-7-10-14-17(20)13-9-5-3-1-2-4-6-11-15-18(21)22/h5,9,17,19-20H,1-4,6-8,10-16H2,(H,21,22)/p-1/b9-5-/t17-/m0/s1
Topological polar surface area: 80.6
XLogP: 4.8
The molecule is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-galactopyranoside. It is an amino disaccharide, a member of acetamides and an alpha-D-galactoside. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-galactose.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][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][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is a benzylisoquinoline alkaloid that is 8-hydroxy-2-methyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisoquinoline which is substituted at the 1-pro-R position by an (acetyloxy)(2-formyl-3,4-dimethoxyphenyl)methyl group. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid, a cyclic acetal, an acetate ester, a phenol, a member of benzaldehydes, an organic heterotricyclic compound and a tertiary amino compound.
IUPAC name: [(S)-(2-formyl-3,4-dimethoxyphenyl)-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl] acetate
SMILES: COc1ccc([C@H](OC(C)=O)[C@H]2c3c(cc4c(c3O)OCO4)CCN2C)c(C=O)c1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][C][=C][Branch1][#C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][O][Ring1][#Branch1][C][C][N][Ring1][=C][C][C][Branch1][Ring1][C][=O][=C][Ring2][Ring1][N][O][C]
InChI: InChI=1S/C23H25NO8/c1-12(26)32-22(14-5-6-16(28-3)21(29-4)15(14)10-25)19-18-13(7-8-24(19)2)9-17-23(20(18)27)31-11-30-17/h5-6,9-10,19,22,27H,7-8,11H2,1-4H3/t19-,22+/m1/s1
Topological polar surface area: 104.0
XLogP: 2.1
The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-oxohept-4-ene-1,7-dioic acid; major species at pH 7.3. It is a conjugate base of a 2-oxohept-4-ene-1,7-dioic acid. It is a tautomer of a 2-hydroxyhepta-2,4-dienedioate.
IUPAC name: (E)-6-oxohept-3-enedioate
SMILES: O=C([O-])C/C=C/CC(=O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][/C][=C][/C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,9,10)(H,11,12)/p-2/b2-1+
Topological polar surface area: 97.3
XLogP: 1.0
The molecule is a pyridinedicarboxylic acid carrying two carboxy groups at positions 2 and 6. It has a role as a bacterial metabolite. It is a conjugate acid of a dipicolinate(1-).
IUPAC name: pyridine-2,6-dicarboxylic acid
SMILES: O=C(O)c1cccc(C(=O)O)n1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][=Branch2]
InChI: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
Topological polar surface area: 87.5
XLogP: 0.6
The molecule is a hydrochloride and a member of aminoacridines. It has a role as a fluorochrome. It contains an acridine yellow cation.
IUPAC name: 2,7-dimethylacridine-3,6-diamine;hydron;chloride
SMILES: Cc1cc2cc3cc(C)c(N)cc3nc2cc1N.Cl
SELFIES: [C][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][N][=C][Ring1][N][C][=C][Ring1][S][N].[Cl]
InChI: InChI=1S/C15H15N3.ClH/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16;/h3-7H,16-17H2,1-2H3;1H
Topological polar surface area: 64.9
The molecule is a dipeptide composed of L-cysteine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-cysteine and a L-proline.
IUPAC name: (2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILES: N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14N2O3S/c9-5(4-14)7(11)10-3-1-2-6(10)8(12)13/h5-6,14H,1-4,9H2,(H,12,13)/t5-,6-/m0/s1
Topological polar surface area: 84.6
XLogP: -2.8
The molecule is a triglyceride formed by esterification of the three hydroxy groups of glycerol with oleic acid. Triolein is one of the two components of Lorenzo's oil. It has a role as a plant metabolite and a Caenorhabditis elegans metabolite. It derives from an oleic acid.
IUPAC name: 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
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][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][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/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
Topological polar surface area: 78.9
XLogP: 22.4
The molecule is a tripeptide composed of L-threonine, L-proline, and L-tyrosine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-proline and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][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/C18H25N3O6/c1-10(22)15(19)17(25)21-8-2-3-14(21)16(24)20-13(18(26)27)9-11-4-6-12(23)7-5-11/h4-7,10,13-15,22-23H,2-3,8-9,19H2,1H3,(H,20,24)(H,26,27)/t10-,13+,14+,15+/m1/s1
Topological polar surface area: 153.0
XLogP: -2.9
The molecule is a ureidocarboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a glycolic acid.
IUPAC name: 2-(carbamoylamino)-2-hydroxyacetic acid
SMILES: N=C(O)NC(O)C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)
Topological polar surface area: 113.0
XLogP: -2.0
The molecule is the conjugate base of 2-methyl-3-oxopropanoic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 2-methyl-3-oxopropanoic acid.
IUPAC name: 2-methyl-3-oxopropanoate
SMILES: CC(C=O)C(=O)[O-]
SELFIES: [C][C][Branch1][Ring1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1
Topological polar surface area: 57.2
XLogP: 0.6
The molecule is a member of the class of guanidines in which one of the hydrogens of the amino group has been replaced by a 2-azocan-1-ylethyl group. It has a role as an antihypertensive agent, an adrenergic antagonist and a sympatholytic agent. It is a member of guanidines and a member of azocanes. It derives from a guanidine. It derives from a hydride of an azocane.
IUPAC name: 2-[2-(azocan-1-yl)ethyl]guanidine
SMILES: N=C(N)NCCN1CCCCCCC1
SELFIES: [N][=C][Branch1][C][N][N][C][C][N][C][C][C][C][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)
Topological polar surface area: 67.6
XLogP: 0.5
The molecule is an acyl-CoA oxoanion that is the pentaanion of oxalyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of an oxalyl-CoA.
IUPAC name: 2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoacetate
SMILES: CC(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-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-5/t11-,14-,15-,16+,20-/m1/s1
Topological polar surface area: 440.0
XLogP: -5.3
The molecule is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, of which one is at the non-reducing end, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite.
IUPAC name: [(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][C][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][N][O][C@@H1][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C28H48N2O27S2/c1-7(33)29-13-18(38)15(35)11(5-49-58(43,44)45)53-26(13)57-24-17(37)10(4-32)52-28(21(24)41)55-22-12(6-50-59(46,47)48)54-27(14(19(22)39)30-8(2)34)56-23-16(36)9(3-31)51-25(42)20(23)40/h9-28,31-32,35-42H,3-6H2,1-2H3,(H,29,33)(H,30,34)(H,43,44,45)(H,46,47,48)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24+,25?,26+,27+,28+/m1/s1
Topological polar surface area: 469.0
XLogP: -9.2
The molecule is a selenoamino acid that is the selenium analogue of L-homocysteine. It has a role as a mammalian metabolite. It is a tautomer of a L-selenohomocysteine zwitterion.
SMILES: N[C@@H](CC[Se])C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring2][C][C][Se][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8NO2Se/c5-3(1-2-8)4(6)7/h3H,1-2,5H2,(H,6,7)/t3-/m0/s1
Topological polar surface area: 63.3
The molecule is a methanesulfonate ester that is hexane-2,5-diol in which the hydrogens of the hydroxy groups are replaced by methanesulfonyl groups. It has a role as a mutagen and an alkylating agent.
IUPAC name: 5-methylsulfonyloxyhexan-2-yl methanesulfonate
SMILES: CC(CCC(C)OS(C)(=O)=O)OS(C)(=O)=O
SELFIES: [C][C][Branch1][S][C][C][C][Branch1][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][O][S][Branch1][C][C][=Branch1][C][=O][=O]
InChI: InChI=1S/C8H18O6S2/c1-7(13-15(3,9)10)5-6-8(2)14-16(4,11)12/h7-8H,5-6H2,1-4H3
Topological polar surface area: 104.0
XLogP: 0.7
The molecule is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 15-hydroxypentadecyl group. It is a primary alcohol and a 6-alkyl-4-hydroxy-2H-pyran-2-one.
IUPAC name: 4-hydroxy-6-(15-hydroxypentadecyl)pyran-2-one
SMILES: O=c1cc(O)cc(CCCCCCCCCCCCCCCO)o1
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][P][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C20H34O4/c21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-16-18(22)17-20(23)24-19/h16-17,21-22H,1-15H2
Topological polar surface area: 66.8
XLogP: 6.2
The molecule is a (13)C-modified compound that is carbon dioxide in which the carbon is present as its (13)C isotope. It has a role as a diagnostic agent. It is a (13)C-modified compound, a one-carbon compound, a carbon oxide and a gas molecular entity.
SMILES: O=[13C]=O
SELFIES: [O][=13C][=O]
InChI: InChI=1S/CO2/c2-1-3/i1+1
Topological polar surface area: 34.1
XLogP: 0.9
The molecule is a 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has S-configuration. It has a role as a proherbicide. It is an enantiomer of a (R)-tolpyralate.
IUPAC name: [(1S)-1-[2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]pyrazol-3-yl]oxyethyl] methyl carbonate
SMILES: CCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1O[C@H](C)OC(=O)OC
SELFIES: [C][C][N][N][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][=Branch1][O][C][C][O][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1][O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C21H28N2O9S/c1-7-23-20(31-14(3)32-21(25)29-5)16(12-22-23)18(24)15-8-9-17(33(6,26)27)19(13(15)2)30-11-10-28-4/h8-9,12,14H,7,10-11H2,1-6H3/t14-/m0/s1
Topological polar surface area: 141.0
XLogP: 2.4
The molecule is a N-(fatty acyl)-L-serine(1-) that is the conjugate base of N-arachidonoyl-L-serine, resulting from the derotonation of the carboxy group. Major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a N-arachidonoyl-L-serine.
IUPAC name: (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=N[C@@H](CO)C(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h6-7,9-10,12-13,15-16,21,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26)(H,27,28)/p-1/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1
Topological polar surface area: 89.5
XLogP: 5.6