introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a organic thiophosphate that is the isobutyl ester of S-[2-(diethylamino)ethyl] O hydrogen methylphosphonothioate. A toxic nerve agent developed by the former Soviet Union. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic thiophosphate and a tertiary amino compound.
IUPAC name: N,N-diethyl-2-[methyl(2-methylpropoxy)phosphoryl]sulfanylethanamine
SMILES: CCN(CC)CCSP(C)(=O)OCC(C)C
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][S][P][Branch1][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C]
InChI: InChI=1S/C11H26NO2PS/c1-6-12(7-2)8-9-16-15(5,13)14-10-11(3)4/h11H,6-10H2,1-5H3
Topological polar surface area: 54.8
XLogP: 2.0
The molecule is a sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of hexahomomethionine. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a sulfoxide and a sulfur-containing amino acid. It derives from a hexahomomethionine.
IUPAC name: 2-amino-10-methylsulfinyldecanoic acid
SMILES: CS(=O)CCCCCCCCC(N)C(=O)O
SELFIES: [C][S][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H23NO3S/c1-16(15)9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)
Topological polar surface area: 99.6
XLogP: -1.2
The molecule is an oxooctadecadienoic acid that consists of 10E,12E-octadecadienoic acid with the oxo substituent located at position 9. It has a role as a metabolite. It is an oxooctadecadienoic acid and an enone.
IUPAC name: (10E,12E)-9-oxooctadeca-10,12-dienoic acid
SMILES: CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][/C][=C][/C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+
Topological polar surface area: 54.4
XLogP: 5.2
The molecule is a bisindole alkaloid that is quinone bearing a hydroxy substituent at position 2, a 3,3-dimethylallyl group at position 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a 1,1-dimethylallyl group at position 2. It has a role as an antineoplastic agent. It is a bisindole alkaloid and a member of monohydroxy-1,4-benzoquinones.
IUPAC name: 5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione
SMILES: C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(CC=C(C)C)=C(c2c[nH]c3ccccc23)C(=O)C1=O
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1][=O]
InChI: InChI=1S/C32H30N2O3/c1-6-32(4,5)31-26(20-12-8-10-14-24(20)34-31)27-28(35)21(16-15-18(2)3)25(29(36)30(27)37)22-17-33-23-13-9-7-11-19(22)23/h6-15,17,33-35H,1,16H2,2-5H3
Topological polar surface area: 86.0
XLogP: 6.7
The molecule is an organic cation obtained by protonation of the imidazole group of (R)-fenticonazole. It is a conjugate acid of a (R)-fenticonazole. It is an enantiomer of a (S)-fenticonazole(1+).
IUPAC name: 1-[(2R)-2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole;hydron
SMILES: Clc1ccc([C@H](Cn2cc[nH+]c2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][P][C@H1][Branch1][=Branch2][C][N][C][=C][NH1+1][=C][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][=N]
InChI: InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2/p+1/t24-/m0/s1
Topological polar surface area: 52.4
The molecule is a dithiol that is propane-1,2-dithiol in which one of the methyl hydrogens is replaced by a hydroxy group. a chelating agent originally developed during World War II as an experimental antidote against the arsenic-based poison gas Lewisite, it has been used clinically since 1949 for the treatment of poisoning by arsenic, mercury and gold. It can also be used for treatment of poisoning by antimony, bismuth and possibly thallium, and (with sodium calcium edetate) in cases of acute leaad poisoning. Administration is by (painful) intramuscular injection of a suspension of dimercaprol in peanut oil, typically every 4 hours for 2-10 days depending on the toxicity. In the past, dimercaprol was also used for the treatment of Wilson's disease, a severely debilitating genetic disorder in which the body tends to retain copper, with resultant liver and brain injury. It has a role as a chelator. It is a dithiol and a primary alcohol.
IUPAC name: 2,3-bis(sulfanyl)propan-1-ol
SMILES: OCC(S)CS
SELFIES: [O][C][C][Branch1][C][S][C][S]
InChI: InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2
Topological polar surface area: 22.2
XLogP: 0.2
The molecule is a lipoate that is the conjugate base of (R)-lipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a (R)-lipoic acid.
IUPAC name: 5-[(3R)-dithiolan-3-yl]pentanoate
SMILES: O=C([O-])CCCC[C@@H]1CCSS1
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C@@H1][C][C][S][S][Ring1][Branch1]
InChI: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1
Topological polar surface area: 90.7
XLogP: 2.3
The molecule is the conjugate base of 3-amino-4-hydroxybenzoic acid; major species at pH 7.3. It is a monohydroxybenzoate and an aromatic amino-acid anion. It is a conjugate base of a 3-amino-4-hydroxybenzoic acid.
IUPAC name: 2-amino-4-carboxyphenolate
SMILES: Nc1cc(C(=O)O)ccc1[O-]
SELFIES: [N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O-1]
InChI: InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1
Topological polar surface area: 86.4
XLogP: 1.1
The molecule is a steroid sulfate oxoanion that is the conjugate base of 17alpha-ethynylestradiol 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is a conjugate base of a 17alpha-ethynylestradiol 3-sulfate.
IUPAC name: [(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate
SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)[O-])ccc4[C@H]3CC[C@@]21C
SELFIES: [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][O][C@H1][Ring1][#C][C][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/p-1/t16-,17-,18+,19+,20+/m1/s1
Topological polar surface area: 95.0
XLogP: 3.0
The molecule is an organic sodium salt resulting from the formal condensation of Amido Black 10B (acid form) with two equivalents of sodium hydroxide. It has a role as a histological dye. It contains a 4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate.
IUPAC name: disodium;4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate
SMILES: Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c([O-])c12.[Na+].[Na+]
SELFIES: [N][C][=C][Branch2][Ring1][C][N][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O-1][=C][Ring2][Ring2][=Branch1][Ring2][Ring1][Ring1].[Na+1].[Na+1]
InChI: InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
Topological polar surface area: 273.0
The molecule is a oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group. It is a conjugate acid of a 3-ammonio-2-oxopropyl phosphate(1-).
IUPAC name: (3-amino-2-oxopropyl) dihydrogen phosphate
SMILES: NCC(=O)COP(=O)(O)O
SELFIES: [N][C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)
Topological polar surface area: 110.0
XLogP: -5.0
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of bkos#9. It derives from a bkos#9. It is a conjugate acid of a bkos#9-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-oxopentanethioate
SMILES: C[C@@H]1O[C@@H](OCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][#Branch1][#C][O][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Branch1][#C][O]
InChI: InChI=1S/C32H52N7O22P3S/c1-16-18(41)11-19(42)31(58-16)55-8-5-17(40)10-22(44)65-9-7-34-21(43)4-6-35-29(47)26(46)32(2,3)13-57-64(53,54)61-63(51,52)56-12-20-25(60-62(48,49)50)24(45)30(59-20)39-15-38-23-27(33)36-14-37-28(23)39/h14-16,18-20,24-26,30-31,41-42,45-46H,4-13H2,1-3H3,(H,34,43)(H,35,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t16-,18+,19+,20+,24+,25+,26-,30+,31+/m0/s1
Topological polar surface area: 465.0
XLogP: -6.7
The molecule is a linear pentasaccharide consisting of a beta-D-galactose residue, three L-glycero-alpha-D-manno-heptose residues and (at the reducing end) a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) residue linked sequentially (1->2), (1->2), (1->3) and (1->5); the structure is that of the pentasaccharide epitope from Haemophilus influenzae MAHI 4. It has a role as an epitope.
IUPAC name: (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@@]1(O)C[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]([C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C@@][Branch1][C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch2][#Branch1][N][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][Ring1][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][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][Ring2][Ring2][P][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Branch1][#C]
InChI: InChI=1S/C35H60O31/c36-2-8(42)22-16(49)18(51)29(65-33-28(17(50)15(48)23(61-33)9(43)3-37)64-30-19(52)14(47)13(46)12(6-40)58-30)32(60-22)63-27-20(53)24(10(44)4-38)59-31(21(27)54)62-25-7(41)1-35(57,34(55)56)66-26(25)11(45)5-39/h7-33,36-54,57H,1-6H2,(H,55,56)/t7-,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-,35-/m1/s1
Topological polar surface area: 525.0
XLogP: -11.6
The molecule is the dihydrchloride salt of ethambutol. A bacteriostatic antimycobacterial drug, it is effective against Mycobacterium tuberculosis and some other mycobacteria. It is used in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol dihydrochloride is used alone. It has a role as an antitubercular agent. It contains an ethambutol.
IUPAC name: [(2S)-1-hydroxybutan-2-yl]-[2-[[(2S)-1-hydroxybutan-2-yl]azaniumyl]ethyl]azanium;dichloride
SMILES: CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl
SELFIES: [C][C][C@@H1][Branch1][Ring1][C][O][N][C][C][N][C@@H1][Branch1][Ring1][C][C][C][O].[Cl].[Cl]
InChI: InChI=1S/C10H24N2O2.2ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;;/h9-14H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1
Topological polar surface area: 73.7
The molecule is an N-acylsphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexanoyl. It is a tautomer of a N-hexanoylsphingosine-1-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(E,2S,3R)-2-(hexanoylamino)-3-hydroxyoctadec-4-enyl] phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)N=C(O)CCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][N][=C][Branch1][C][O][C][C][C][C][C]
InChI: InChI=1S/C26H53N2O6P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-25(29)24(28-26(30)20-17-6-4-2)23-34-35(31,32)33-22-21-27/h18-19,24-25,29H,3-17,20-23,27H2,1-2H3,(H,28,30)(H,31,32)/b19-18+/t24-,25+/m0/s1
Topological polar surface area: 136.0
XLogP: 5.9
The molecule is a glycosyloxyflavone that consists of isorhamnetin substituted by a alpha-L-(6''''-p-coumaroyl-beta-D-glucopyranosyl)-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite. It is a glycosyloxyflavone, a cinnamate ester, a disaccharide derivative, a trihydroxyflavone and a monomethoxyflavone. It derives from an isorhamnetin and a trans-4-coumaric acid.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][=Branch1][P][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][=C][C][=C][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C37H38O18/c1-15-27(43)31(47)35(55-36-32(48)30(46)28(44)24(53-36)14-50-25(42)10-5-16-3-7-18(38)8-4-16)37(51-15)54-34-29(45)26-21(41)12-19(39)13-23(26)52-33(34)17-6-9-20(40)22(11-17)49-2/h3-13,15,24,27-28,30-32,35-41,43-44,46-48H,14H2,1-2H3/b10-5+/t15-,24+,27-,28+,30-,31+,32+,35+,36-,37-/m0/s1
Topological polar surface area: 281.0
XLogP: 1.3
The molecule is a carbohydrate acid ester resulting from the formal condensation of the carboxy group of D-glucuronic acid with methanol. It is a methyl ester and a carbohydrate acid ester.
IUPAC name: methyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILES: COC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C7H12O7/c1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h2-6,8-11H,1H3/t2-,3-,4+,5-,6?/m0/s1
Topological polar surface area: 116.0
XLogP: -2.0
The molecule is a member of the class of ureas that is urea substituted by methyl groups at positions 1 and 3.
IUPAC name: 1,3-dimethylurea
SMILES: CN=C(O)NC
SELFIES: [C][N][=C][Branch1][C][O][N][C]
InChI: InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
Topological polar surface area: 41.1
XLogP: -0.5
The molecule is the monoprotonated form of quinine, the predominant species at pH7.3. It has a role as an antimalarial and a muscle relaxant. It is a cinchona alkaloid and an organic cation. It is a conjugate acid of a quinine. It derives from a hydride of an (8S)-cinchonan.
IUPAC name: (R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12
SELFIES: [C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=NH1+1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]
InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19-,20+/m0/s1
Topological polar surface area: 46.8
XLogP: 2.9
The molecule is a tetracyclic triterpenoid that is dammarane which has a double bond between positions 24 and 25, and is substituted by hydroxy groups at the 3beta- and 20- positions. It has a role as a metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a tertiary alcohol. It derives from a hydride of a dammarane.
IUPAC name: (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1
Topological polar surface area: 40.5
XLogP: 8.5
The molecule is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine. It is a lysophosphatidylcholine 18:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.
IUPAC name: [(2R)-2-hydroxy-3-[8-[(2S,3R)-3-octyloxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C@H1][O][C@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C26H52NO8P/c1-5-6-7-8-10-13-16-24-25(35-24)17-14-11-9-12-15-18-26(29)32-21-23(28)22-34-36(30,31)33-20-19-27(2,3)4/h23-25,28H,5-22H2,1-4H3/t23-,24-,25+/m1/s1
Topological polar surface area: 118.0
XLogP: 4.6
The molecule is a carbohydrate acid anion obtained by deprotonation of the carboxy group of (7R)-6-deoxy-D-manno-oct-7-ulosuronic acid; major species at pH 7.3. It is a monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a (7R)-6-deoxy-D-manno-oct-7-ulosuronic acid.
IUPAC name: (2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate
SMILES: O=C[C@@H](O)[C@H]1O[C@@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O
SELFIES: [O][=C][C@@H1][Branch1][C][O][C@H1][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C8H12O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h2-6,10-12,15H,1H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1
Topological polar surface area: 147.0
XLogP: -2.0
The molecule is a medium-chain fatty acid comprising hexanoic acid carrying an oxo group at position 6. It is a 6-oxo monocarboxylic acid, a medium-chain fatty acid, a straight-chain fatty acid, an aldehydic acid and an omega-oxo fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-oxohexanoate.
IUPAC name: 6-oxohexanoic acid
SMILES: O=CCCCCC(=O)O
SELFIES: [O][=C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)
Topological polar surface area: 54.4
XLogP: -0.1
The molecule is a metabolite isolated from morels (e.g. Morchella costata) and red algae (e.g. Gracilariopsis lemaneiformis). It has a role as an algal metabolite.
IUPAC name: 6-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one
SMILES: O=C1C=CCOC1(O)CO
SELFIES: [O][=C][C][=C][C][O][C][Ring1][=Branch1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2
Topological polar surface area: 66.8
XLogP: -0.8
The molecule is an amino trisaccharide consisting of beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
IUPAC name: N-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)O)[C@@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][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][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-18(14(31)9(4-26)36-20(11)35)39-21-12(24-7(2)29)19(15(32)10(5-27)37-21)40-22-17(34)16(33)13(30)8(3-25)38-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -5.8
The molecule is an enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component. It has a role as an allergen and a polymerisation monomer. It is an enoate ester and a methyl ester. It derives from a methacrylic acid.
IUPAC name: methyl 2-methylprop-2-enoate
SMILES: C=C(C)C(=O)OC
SELFIES: [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
Topological polar surface area: 26.3
XLogP: 1.4
The molecule is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has a role as a fluorochrome.
IUPAC name: 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
SMILES: CCN1c2cc3[o+]c(C(C)(C)C)cc(C=CC=C4N(CCCS(=O)(=O)O)c5ccc(S(=O)(=O)[O-])cc5C4(C)CCCC(=O)[O-])c3cc2C(C)=CC1(C)C
SELFIES: [C][C][N][C][=C][C][=O+1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Branch1][Ring2][C][=C][C][=C][N][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][Branch2][C][=C][Ring2][Ring2][N][C][Branch1][C][C][=C][C][Ring2][Ring2][P][Branch1][C][C][C]
InChI: InChI=1S/C40H50N2O9S2/c1-9-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(51-34)38(3,4)5)13-10-14-35-40(8,18-11-15-37(43)44)31-22-28(53(48,49)50)16-17-32(31)41(35)19-12-20-52(45,46)47/h10,13-14,16-17,21-25H,9,11-12,15,18-20H2,1-8H3,(H2-,43,44,45,46,47,48,49,50)/p-1
Topological polar surface area: 184.0
XLogP: 5.1