introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy groups at positions 1 and 8 and furoyloxy groups at positions 6 and 9 (the 1beta,8beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus and exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite and a NF-kappaB inhibitor. It is an acetate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from a 3-furoic acid.
IUPAC name: [(1S,2R,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate
SMILES: CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccoc3)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccoc1
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C@][Branch1][=Branch2][O][C][Ring1][=N][Branch1][C][C][C][C@H1][Branch1][C][C][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][N][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1]
InChI: InChI=1S/C29H34O11/c1-15-7-8-20(36-16(2)30)28(6)24(39-26(33)19-10-12-35-14-19)22(37-17(3)31)21-23(29(15,28)40-27(21,4)5)38-25(32)18-9-11-34-13-18/h9-15,20-24H,7-8H2,1-6H3/t15-,20+,21-,22-,23-,24+,28+,29-/m1/s1
Topological polar surface area: 141.0
XLogP: 3.6
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-butanoyl-ADP-D-ribose; major species at pH 7.3. It derives from an ADP-D-ribose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R)-4,5-dihydroxy-3-propanoyloxyoxolan-2-yl]methyl phosphate
SMILES: CCC(=O)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)OC(O)[C@@H]1O
SELFIES: [C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][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][O][C][Branch1][C][O][C@@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C18H27N5O15P2/c1-2-9(24)37-14-8(36-18(28)13(14)27)4-34-40(31,32)38-39(29,30)33-3-7-11(25)12(26)17(35-7)23-6-22-10-15(19)20-5-21-16(10)23/h5-8,11-14,17-18,25-28H,2-4H2,1H3,(H,29,30)(H,31,32)(H2,19,20,21)/p-2/t7-,8-,11-,12-,13-,14-,17-,18?/m1/s1
Topological polar surface area: 303.0
XLogP: -5.3
The molecule is a galactonic acid compound having L-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a L-galactonate. It is an enantiomer of a D-galactonic acid.
IUPAC name: (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid
SMILES: O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m0/s1
Topological polar surface area: 138.0
XLogP: -3.4
The molecule is an (omega-1)-hydroxy fatty acid that is (19R)-19-hydroxyicosanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (19R)-19-hydroxyicosanoic acid.
IUPAC name: (3R,19R)-3,19-dihydroxyicosanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H40O4/c1-18(21)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19(22)17-20(23)24/h18-19,21-22H,2-17H2,1H3,(H,23,24)/t18-,19-/m1/s1
Topological polar surface area: 77.8
XLogP: 6.2
The molecule is the trihydrate of morphine hydrochloride. It has a role as an opioid analgesic, an antitussive and an antidiarrhoeal drug. It contains a morphine hydrochloride.
IUPAC name: (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.Cl.O.O.O
SELFIES: [C][N][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C@@H1][Branch1][C][O][C][=C][C@H1][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][Ring1][#C].[Cl].[O].[O].[O]
InChI: InChI=1S/C17H19NO3.ClH.3H2O/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;;;;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H;3*1H2/t10-,11+,13-,16-,17-;;;;/m0..../s1
Topological polar surface area: 55.9
The molecule is an ethylenediamine derivative that is ethylenediamine in which one of the amino nitrogens is substituted by two methyl groups and the remaining amino nitrogen is substituted by a 4-methoxybenzyl and a pyridin-2-yl group. It has a role as a H1-receptor antagonist. It is an ethylenediamine derivative and an aromatic ether.
IUPAC name: N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
SMILES: COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
Topological polar surface area: 28.6
XLogP: 3.3
The molecule is the anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid. It has a role as a topical anaesthetic. It is a conjugate base of an amidotrizoic acid.
IUPAC name: 3,5-diacetamido-2,4,6-triiodobenzoate
SMILES: CC([O-])=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I
SELFIES: [C][C][Branch1][C][O-1][=N][C][=C][Branch1][C][I][C][Branch1][#Branch1][N][=C][Branch1][C][C][O][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#C][I]
InChI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)/p-1
Topological polar surface area: 98.3
XLogP: 2.4
The molecule is an amino acid amide that is L-leucine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-leucine derivative.
IUPAC name: (2S)-2-amino-4-methylpentanamide
SMILES: CC(C)C[C@H](N)C(=N)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=N][O]
InChI: InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1
Topological polar surface area: 69.1
XLogP: 0.1
The molecule is an unsaturated fatty acid anion that is the conjugate base of gadelaidic acid, arising from deprotonation of the carboxy group. It is an unsaturated fatty acid anion, an icosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a gadelaidic acid.
IUPAC name: (E)-icos-9-enoate
SMILES: CCCCCCCCCC/C=C/CCCCCCCC(=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][O-1]
InChI: InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/p-1/b12-11+
Topological polar surface area: 40.1
XLogP: 9.0
The molecule is an organyl group consisting of a D-galactopyranose having an alpha-D-galactopyranosyl residue attached at the 4-position, bound at the 1-position. It is a subsituent group from an alpha-D-Gal-(1->4)-D-Gal.
IUPAC name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)CO[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][Ring1][Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C12H22O10/c13-1-5-8(17)9(18)10(19)12(21-5)22-11-6(2-14)20-3-4(15)7(11)16/h4-19H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11-,12+/m0/s1
Topological polar surface area: 169.0
XLogP: -4.2
The molecule is an N-alkylpyrrolidine that consists of N-methylpyrrolidinone bearing a pyridin-3-yl substituent at position C-5 (the 5S-enantiomer). It is an alkaloid commonly found in Nicotiana tabacum. It has a role as a biomarker, an antidepressant, a plant metabolite and a human xenobiotic metabolite. It is a N-alkylpyrrolidine, a member of pyridines, a pyrrolidine alkaloid and a member of pyrrolidin-2-ones.
IUPAC name: (5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
SMILES: CN1C(=O)CC[C@H]1c1cccnc1
SELFIES: [C][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
Topological polar surface area: 33.2
XLogP: -0.3
The molecule is an organic phosphonate that is phenylphosphonic acid diesterified with tropinium and 4-nitrophenol. It derives from a tropinium and a 4-nitrophenol.
IUPAC name: (1S,5R)-8-methyl-3-[(4-nitrophenoxy)-phenylphosphoryl]oxy-8-azoniabicyclo[3.2.1]octane
SMILES: C[NH+]1[C@@H]2CC[C@H]1CC(OP(=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1)C2
SELFIES: [C][NH1+1][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch2][Ring1][S][O][P][=Branch1][C][=O][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C20H23N2O5P/c1-21-16-7-8-17(21)14-19(13-16)27-28(25,20-5-3-2-4-6-20)26-18-11-9-15(10-12-18)22(23)24/h2-6,9-12,16-17,19H,7-8,13-14H2,1H3/p+1/t16-,17+,19?,28?
Topological polar surface area: 85.8
XLogP: 3.9
The molecule is a sialotriaosylceramide consisting of the pentasaccharide beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of a ceramide in which the acyl function on nitrogen is stearoyl. It is a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer and a sialotriaosylceramide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[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]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][O][Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch2][=Branch1][P][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Branch1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][O][Ring2][Ring2][Branch2][C@H1][Ring2][Branch1][S][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][O][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C78H138N4O34/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(95)82-47(48(91)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-107-73-65(101)64(100)67(54(41-86)109-73)111-74-66(102)71(68(55(42-87)110-74)112-72-59(81-46(5)90)63(99)61(97)52(39-84)108-72)116-78(76(105)106)37-50(93)58(80-45(4)89)70(115-78)62(98)53(40-85)113-77(75(103)104)36-49(92)57(79-44(3)88)69(114-77)60(96)51(94)38-83/h32,34,47-55,57-74,83-87,91-94,96-102H,6-31,33,35-43H2,1-5H3,(H,79,88)(H,80,89)(H,81,90)(H,82,95)(H,103,104)(H,105,106)/b34-32+/t47-,48+,49-,50-,51+,52+,53+,54+,55+,57+,58+,59+,60+,61-,62+,63+,64+,65+,66+,67+,68-,69+,70+,71+,72-,73+,74-,77+,78-/m0/s1
Topological polar surface area: 607.0
XLogP: 3.1
The molecule is an organochlorine compound that is 2-chloroacetamide substituted by a 2-methoxyethyl and a 2,6-dimethylphenyl group at the nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is an aromatic amide, an ether and an organochlorine compound.
IUPAC name: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide
SMILES: COCCN(C(=O)CCl)c1c(C)cccc1C
SELFIES: [C][O][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
Topological polar surface area: 29.5
XLogP: 2.3
The molecule is a D-glucosaminide consisting of 2-aminoglucosamine attached to 1D-myo-inositol at the 6-position via an alpha-linkage. It has a role as a mouse metabolite. It is a D-glucosaminide and a monosaccharide derivative. It derives from a myo-inositol. It is a conjugate base of a 6-(alpha-D-glucosazaniumyl)-1D-myo-inositol.
IUPAC name: (1S,2R,4R,5R)-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
SMILES: N[C@H]1[C@@H](OC2[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch2][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6?,7-,8-,9-,10+,11?,12-/m1/s1
Topological polar surface area: 206.0
XLogP: -5.6
The molecule is a medium-chain primary fatty alcohol that is (E)-non-2-ene carrying a hydroxy group at position 1. It has a role as a flavouring agent, a plant metabolite and a pheromone. It is a medium-chain primary fatty alcohol, a primary allylic alcohol and a volatile organic compound.
IUPAC name: (E)-non-2-en-1-ol
SMILES: CCCCCC/C=C/CO
SELFIES: [C][C][C][C][C][C][/C][=C][/C][O]
InChI: InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+
Topological polar surface area: 20.2
XLogP: 3.0
The molecule is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a (6S,7R,8E,10S,12Z,15Z)-19-carboxy-6,10-dihydroxynonadeca-8,12,15-trien-7-yl group. It has a role as a human xenobiotic metabolite. It is a glutathione conjugate and a fatty acid derivative. It is a conjugate acid of an 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoate(2-).
IUPAC name: (5Z,8Z,11S,12E,14R,15S)-14-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-11,15-dihydroxyicosa-5,8,12-trienoic acid
SMILES: CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\C/C=C\CCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][/C][=C][/C@@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C30H49N3O10S/c1-2-3-9-13-24(35)25(17-15-21(34)12-10-7-5-4-6-8-11-14-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-16-22(31)30(42)43/h4,6-7,10,15,17,21-25,34-35H,2-3,5,8-9,11-14,16,18-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4-,10-7-,17-15+/t21-,22-,23-,24-,25+/m0/s1
Topological polar surface area: 262.0
XLogP: -0.7
The molecule is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3S,4R-diastereomer). It is a diol and a butan-4-olide. It is an enantiomer of a L-threonolactone.
IUPAC name: (3S,4R)-3,4-dihydroxyoxolan-2-one
SMILES: O=C1OC[C@@H](O)[C@@H]1O
SELFIES: [O][=C][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O]
InChI: InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m1/s1
Topological polar surface area: 66.8
XLogP: -1.3
The molecule is a member of the class of terpineols that is cyclohexanol carrying additional methyl and propenyl substituents at positions 1 and 4 respectively. It has a role as a plant metabolite, a volatile oil component and a fragrance. It is a terpineol and a tertiary alcohol.
IUPAC name: 1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
SMILES: C=C(C)C1CCC(C)(O)CC1
SELFIES: [C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][O][C][C][Ring1][Branch2]
InChI: InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3
Topological polar surface area: 20.2
XLogP: 2.5
The molecule is a galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group. It derives from a D-galactosamine.
IUPAC name: [(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
SMILES: N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [N][C@H1][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
Topological polar surface area: 163.0
XLogP: -6.2
The molecule is a tertiary amine that is N-methyl-1-naphthalenemethylamine in which the amino hydrogen is replaced by a 3-(tertbutylethynyl)allyl group. An antifungal agent administered orally (generally as the hydrochloride salt) for the treatment of skin and nail infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, a P450 inhibitor and a sterol biosynthesis inhibitor. It is a tertiary amine, an acetylenic compound, a member of naphthalenes, an enyne and an allylamine antifungal drug. It is a conjugate base of a terbinafine(1+).
IUPAC name: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
SMILES: CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
SELFIES: [C][N][Branch1][=C][C][/C][=C][/C][#C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
Topological polar surface area: 3.2
XLogP: 5.6
The molecule is a fatty acid ester that is egonol-2'''-methyl butanoate in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis and Styrax obassia. It has a role as a plant metabolite. It is a member of benzodioxoles, a fatty acid ester and a member of 1-benzofurans. It derives from an egonol-2'''-methyl butanoate. It derives from a hydride of a 1-benzofuran.
IUPAC name: 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate
SMILES: CC[C@H](C)C(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Ring1][=C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C23H24O5/c1-3-15(2)23(24)25-10-4-5-16-6-8-19-18(11-16)13-21(28-19)17-7-9-20-22(12-17)27-14-26-20/h6-9,11-13,15H,3-5,10,14H2,1-2H3/t15-/m0/s1
Topological polar surface area: 57.9
XLogP: 5.7
The molecule is a monocarboxylic acid that is acrylic acid with substituents 4-methoxyphenyl at position 2 and 6-methylpyridin-2-yl at position 3. It has a role as a metabolite. It is a monocarboxylic acid, a monomethoxybenzene and a member of pyridines. It derives from an acrylic acid.
IUPAC name: (Z)-2-(4-methoxyphenyl)-3-(6-methylpyridin-2-yl)prop-2-enoic acid
SMILES: COc1ccc(/C(=C/c2cccc(C)n2)C(=O)O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=Branch1][=N][=C][/C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C16H15NO3/c1-11-4-3-5-13(17-11)10-15(16(18)19)12-6-8-14(20-2)9-7-12/h3-10H,1-2H3,(H,18,19)/b15-10-
Topological polar surface area: 59.4
XLogP: 2.8
The molecule is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, 7 and 8 by cyclopropyl, fluoro, hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl and cyano groups respectively; an antibiotic used for treatment of acute otitis externa (swimmer's ear) caused by the bacteria Pseudomonas aeruginosa and Staphylococcus aureus. It has a role as an antimicrobial agent and an antibacterial drug. It is a quinolone, a monocarboxylic acid, an organofluorine compound, a secondary amino compound, a tertiary amino compound, a nitrile and a member of cyclopropanes.
IUPAC name: 7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILES: N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
SELFIES: [N][#C][C][=C][Branch1][=C][N][C][C@@H1][N][C][C][O][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][O][=Ring1][=N]
InChI: InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1
Topological polar surface area: 106.0
XLogP: -0.7
The molecule is a hydroxy- and oxo- fatty acid comprising hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively. It is a 2-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, an oxo fatty acid and a hydroxy fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 4-hydroxy-2-oxohexanoate.
IUPAC name: 4-hydroxy-2-oxohexanoic acid
SMILES: CCC(O)CC(=O)C(=O)O
SELFIES: [C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)
Topological polar surface area: 74.6
XLogP: -0.1
The molecule is a terminal acetylenic compound that is prop-2-yne substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a terminal acetylenic compound, a volatile organic compound and a propynol.
IUPAC name: prop-2-yn-1-ol
SMILES: C#CCO
SELFIES: [C][#C][C][O]
InChI: InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
Topological polar surface area: 20.2
XLogP: -0.4