introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a retinoid anion that is the conjugate base of all-trans-4,16-dihydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4,16-dihydroxyretinoic acid.
IUPAC name: (2E,4E,6E,8E)-9-[3-hydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(CO)CCC1O
SELFIES: [C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H28O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(3)18(22)10-11-20(17,4)13-21/h5-9,12,18,21-22H,10-11,13H2,1-4H3,(H,23,24)/p-1/b7-5+,9-8+,14-6+,15-12+
Topological polar surface area: 80.6
XLogP: 3.9
The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite. It is an aromatic ether, an enoate ester, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an angelic acid.
IUPAC name: [(8R,9S,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(2-methylpropanoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
SMILES: C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)[C@H](OC(=O)C(C)C)[C@H](C)[C@@H]1C
SELFIES: [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][O][C@H1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring2][Ring2][C][C]
InChI: InChI=1S/C32H40O10/c1-11-16(4)32(34)42-26-18(6)17(5)25(41-31(33)15(2)3)20-13-22-28(40-14-39-22)30(38-10)24(20)23-19(26)12-21(35-7)27(36-8)29(23)37-9/h11-13,15,17-18,25-26H,14H2,1-10H3/b16-11-/t17-,18+,25-,26-/m1/s1
Topological polar surface area: 108.0
XLogP: 6.3
The molecule is a monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid. It is a conjugate base of a ferulic acid.
IUPAC name: 4-[(E)-2-carboxyethenyl]-2-methoxyphenolate
SMILES: COc1cc(/C=C/C(=O)O)ccc1[O-]
SELFIES: [C][O][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][=C][C][=C][Ring1][O][O-1]
InChI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+
Topological polar surface area: 69.6
XLogP: 2.2
The molecule is trianion of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2-amino-3-oxo-4-(phosphonooxy)butanoic acid.
IUPAC name: 2-amino-3-oxo-4-phosphonatooxybutanoate
SMILES: NC(C(=O)[O-])C(=O)COP(=O)([O-])[O-]
SELFIES: [N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-3
Topological polar surface area: 156.0
XLogP: -4.7
The molecule is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp and a beta-maltose.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][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][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is an oligopeptide composed of the tripeptide unit L-alpha-glutamyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine It has a role as a peptidomimetic.
IUPAC name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC(C)C[C@H](N=C(O)c1cccc(CN=C(O)[C@H](Cc2c[nH]c3ccccc23)NCCN=C(O)[C@H](C)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N)CCC(=O)O)c1)C(O)=N[C@H](C(O)=N[C@H](C(=O)O)C(C)C)[C@@H](C)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][#Branch1][Ring1][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][=Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring2][#C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][Ring1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C50H74N10O12/c1-26(2)20-38(58-45(66)35(51)16-17-40(62)63)47(68)56-29(7)43(64)53-19-18-52-37(23-33-25-54-36-15-10-9-14-34(33)36)46(67)55-24-31-12-11-13-32(22-31)44(65)57-39(21-27(3)4)48(69)60-42(30(8)61)49(70)59-41(28(5)6)50(71)72/h9-15,22,25-30,35,37-39,41-42,52,54,61H,16-21,23-24,51H2,1-8H3,(H,53,64)(H,55,67)(H,56,68)(H,57,65)(H,58,66)(H,59,70)(H,60,69)(H,62,63)(H,71,72)/t29-,30+,35-,37-,38-,39-,41-,42-/m0/s1
Topological polar surface area: 352.0
XLogP: -2.3
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-sedoheptulopyranose 7-phosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-sedoheptulopyranose 7-phosphate.
IUPAC name: [(2R,3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][O][C@@][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O]
InChI: InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/p-2/t3-,4-,5-,6+,7+/m1/s1
Topological polar surface area: 183.0
XLogP: -4.7
The molecule is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of adenosine thiamine triphosphate. It is a conjugate base of an adenosine thiamine triphosphate.
IUPAC name: [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Cc1ncc(C[n+]2csc(CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2C)c(=N)[nH]1
SELFIES: [C][C][=N][C][=C][Branch2][=Branch1][#Branch1][C][N+1][=C][S][C][Branch2][Branch1][#Branch2][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][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][=C][Ring2][Ring2][=Branch1][C][C][=Branch1][C][=N][NH1][Ring2][Ring2][#C]
InChI: InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p-2/t14-,17-,18-,22-/m1/s1
Topological polar surface area: 361.0
XLogP: -3.9
The molecule is a dec-2-enal in which the olefinic double bond has E configuration. It has a role as an alarm pheromone, a nematicide and a mutagen.
IUPAC name: (E)-dec-2-enal
SMILES: CCCCCCC/C=C/C=O
SELFIES: [C][C][C][C][C][C][C][/C][=C][/C][=O]
InChI: InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+
Topological polar surface area: 17.1
XLogP: 3.7
The molecule is a symmetrical oxalamide-based bis-quaternary ammonium salt having ethyl and 2-chlorobenzyl groups attached to the nitrogens. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a neurotransmitter agent. It is a quaternary ammonium salt and an organic chloride salt.
IUPAC name: (2-chlorophenyl)methyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium;dichloride
SMILES: CC[N+](CC)(CCN=C([O-])C([O-])=NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.Cl.Cl
SELFIES: [C][C][N+1][Branch1][Ring1][C][C][Branch2][Ring2][C][C][C][N][=C][Branch1][C][O-1][C][Branch1][C][O-1][=N][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl].[Cl].[Cl]
InChI: InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H
Topological polar surface area: 58.2
The molecule is an ethylenediamine derivative in which two of the four amine protons of ethylenediamine are replaced by carboxymethyl groups. It has a role as a chelator and a bacterial xenobiotic metabolite. It is an ethylenediamine derivative, a glycine derivative, a polyamino carboxylic acid and an amino dicarboxylic acid. It is a conjugate acid of an ethylenediaminediacetate(1-).
IUPAC name: 2-[2-(carboxymethylamino)ethylamino]acetic acid
SMILES: O=C(O)CNCCNCC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][N][C][C][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)
Topological polar surface area: 98.7
XLogP: -6.0
The molecule is a wax ester obtained by the formal condensation of oleic acid with stearyl alcohol. It derives from an oleic acid and an octadecan-1-ol.
IUPAC name: octadecyl (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
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][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-35H2,1-2H3/b20-18-
Topological polar surface area: 26.3
XLogP: 16.4
The molecule is a piperidinium ion resulting from the protonation of the amino group of (R)-donepezil. It is a conjugate acid of a (R)-donepezil. It is an enantiomer of a (S)-donepezil(1+).
IUPAC name: (2R)-2-[(1-benzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILES: COc1cc2c(cc1OC)C(=O)[C@H](CC1CC[NH+](Cc3ccccc3)CC1)C2
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][C][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/p+1/t20-/m1/s1
Topological polar surface area: 40.0
XLogP: 4.3
The molecule is a (13)C-modified compound that is methacetin which has (13)C as the predominant isotope of the methoxy carbon. In normal subjects, methacetin is rapidly metabolised in the liver, being dealkylated by hepatic CYP1A2 to give paracetamol (acetaminophen); the methyl of the methoxy group is eliminated as CO2. Administering methacetin-(methoxy-(13)C) to a patient enables the liver (cytochrome P-450 1A2) function to be determined quickly and precisely by measuring the (13)CO2 in the breath (e.g. by isotope-selective non-dispersive infrared spectrometry (NDIRS)). It has a role as an isotopic tracer and a diagnostic agent. It is a (13)C-modified compound, a member of acetamides and an aromatic ether.
IUPAC name: N-(4-(113C)methoxyphenyl)acetamide
SMILES: CC(O)=Nc1ccc(O[13CH3])cc1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][Ring1][O][13CH3][C][=C][Ring1][Branch2]
InChI: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)/i2+1
Topological polar surface area: 38.3
XLogP: 1.1
The molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dichloro-3-methylphenyl group. A non-steroidal anti-inflammatory drug, it is used as the sodium salt for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antineoplastic agent, an anticonvulsant, an analgesic, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is an aminobenzoic acid, a secondary amino compound and an organochlorine compound. It is a conjugate acid of a meclofenamic acid(1-).
IUPAC name: 2-(2,6-dichloro-3-methylanilino)benzoic acid
SMILES: Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
SELFIES: [C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][P][Cl]
InChI: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
Topological polar surface area: 49.3
XLogP: 5.2
The molecule is a flavanone glycoside that is (S)-naringenin attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a flavanone glycoside, a cinnamate ester, a dihydroxyflavanone, a beta-D-glucoside and a (2S)-flavan-4-one. It derives from a (S)-naringenin and a trans-4-coumaric acid.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[4-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch1][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-8-4-16(5-9-19)22-13-21(34)26-20(33)11-18(32)12-23(26)41-22/h1-12,22,24,27-33,36-38H,13-14H2/b10-3+/t22-,24+,27+,28-,29+,30+/m0/s1
Topological polar surface area: 192.0
XLogP: 2.3
The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-tryptophan with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
IUPAC name: (2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)-N-naphthalen-2-ylpropanamide
SMILES: NCC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=Nc1ccc2ccccc2c1
SELFIES: [N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C23H22N4O2/c24-13-22(28)27-21(12-17-14-25-20-8-4-3-7-19(17)20)23(29)26-18-10-9-15-5-1-2-6-16(15)11-18/h1-11,14,21,25H,12-13,24H2,(H,26,29)(H,27,28)/t21-/m0/s1
Topological polar surface area: 100.0
XLogP: 2.7
The molecule is a pyrimidine ribonucleoside 5'-diphosphate in which the pyrimidine element is 5-methyluracil. It derives from a ribothymidine. It is a conjugate acid of a TDP(3-).
IUPAC name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
SMILES: Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Ring1][P][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O][C][=Branch1][C][=O][N][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C10H16N2O12P2/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
Topological polar surface area: 212.0
XLogP: -4.7
The molecule is an organic calcium salt composed of calcium cations and atorvastatin anions in a 1:2 ratio. It contains an atorvastatin(1-).
IUPAC name: calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILES: CC(C)c1c(C(O)=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1c(C([O-])=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
SELFIES: [C][C][Branch1][C][C][C][=C][Branch1][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O].[C][C][Branch1][C][C][C][=C][Branch1][=C][C][Branch1][C][O-1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1].[Ca+2]
InChI: InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1
Topological polar surface area: 229.0
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp. It is a tautomer of a 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp.
IUPAC name: (2S,4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate
SMILES: O=C(O)[C@@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)CN1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C@H1][Branch2][Ring2][#C][O][C@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][N][Ring2][Ring1][P]
InChI: InChI=1S/C20H33NO15/c22-3-8-11(25)14(28)18(32-8)35-16-13(27)10(5-24)34-20(16)36-15-12(26)9(4-23)33-19(15)31-6-1-7(17(29)30)21-2-6/h6-16,18-28H,1-5H2,(H,29,30)/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,18+,19-,20+/m0/s1
Topological polar surface area: 254.0
XLogP: -5.6
The molecule is a primary allylic alcohol that is (2E,6Z)-nona-2,6-diene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has a role as a flavouring agent, a plant metabolite and a fragrance. It is an alkenyl alcohol, a volatile organic compound, a primary allylic alcohol and a medium-chain primary fatty alcohol.
IUPAC name: (2E,6Z)-nona-2,6-dien-1-ol
SMILES: CC/C=C\CC/C=C/CO
SELFIES: [C][C][/C][=C][\C][C][/C][=C][/C][O]
InChI: InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3-,8-7+
Topological polar surface area: 20.2
XLogP: 2.1
The molecule is a mamber of the class of benzaldehydes carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine. It has a role as a chromogenic compound. It is a member of benzaldehydes, a substituted aniline and a tertiary amino compound.
IUPAC name: 4-(dimethylamino)benzaldehyde
SMILES: CN(C)c1ccc(C=O)cc1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3
Topological polar surface area: 20.3
XLogP: 1.8
The molecule is a 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
IUPAC name: [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][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][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/t17-,20?,21-,22+,23-,24-,25?/m1/s1
Topological polar surface area: 210.0
XLogP: 1.6
The molecule is a santonin that is 3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione substituted by methyl groups at positions 3, 5a and 9. It has a role as a plant metabolite. It is a botanical anti-fungal agent and a santonin.
IUPAC name: (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILES: CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O
SELFIES: [C][C][=C][C@H1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C@@][Ring1][O][Branch1][C][C][C][=C][C][Ring1][S][=O]
InChI: InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
Topological polar surface area: 43.4
XLogP: 2.3