introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate.
IUPAC name: (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-14,21-dihydroxydocosa-4,7,10,12,16,19-hexaenoate
SMILES: C[C@H](O)/C=C\C/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C@H1][Branch1][C][O][/C][=C][\C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/p-1/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21-/m0/s1
Topological polar surface area: 80.6
XLogP: 4.4
The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 3-hydroxypropyl group at position 5 and a 4-hydroxy-2-methoxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as a plant metabolite, a NF-kappaB inhibitor, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and an anti-inflammatory agent. It is a member of benzofurans, a member of phenols, a monomethoxybenzene and a primary alcohol.
IUPAC name: 4-[5-(3-hydroxypropyl)-1-benzofuran-2-yl]-3-methoxyphenol
SMILES: COc1cc(O)ccc1-c1cc2cc(CCCO)ccc2o1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Branch1][C][C][C][O][=C][C][=C][Ring1][#Branch2][O][Ring1][=N]
InChI: InChI=1S/C18H18O4/c1-21-17-11-14(20)5-6-15(17)18-10-13-9-12(3-2-8-19)4-7-16(13)22-18/h4-7,9-11,19-20H,2-3,8H2,1H3
Topological polar surface area: 62.8
XLogP: 3.5
The molecule is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by a hydroxyamino group. The active metabolite of the dietary carcinogen MeIQx. It has a role as a human xenobiotic metabolite, a human urinary metabolite, a mutagen, a carcinogenic agent, a genotoxin and a rat metabolite. It is an imidazoquinoxaline and a hydroxylamine. It derives from a MeIQx.
IUPAC name: N-(3,8-dimethylimidazo[4,5-f]quinoxalin-2-yl)hydroxylamine
SMILES: Cc1cnc2ccc3c(nc(NO)n3C)c2n1
SELFIES: [C][C][=C][N][=C][C][=C][C][=C][Branch1][O][N][=C][Branch1][Ring1][N][O][N][Ring1][#Branch1][C][C][Ring1][N][=N][Ring1][S]
InChI: InChI=1S/C11H11N5O/c1-6-5-12-7-3-4-8-10(9(7)13-6)14-11(15-17)16(8)2/h3-5,17H,1-2H3,(H,14,15)
Topological polar surface area: 75.9
XLogP: 1.2
The molecule is a pentacyclic triterpenoid that is (24S)-methyl-9beta,19-cyclolanost-25-ene which carries a hydroxy group at position 3beta. It is isolated from several plant species inclduing Turraeanthus and Tillandsia. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane.
IUPAC name: (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES: C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
SELFIES: [C][=C][Branch1][C][C][C@@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@][Ring1][=Branch2][C][C@@][Ring1][=C][Ring1][Ring1][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1
Topological polar surface area: 20.2
XLogP: 10.4
The molecule is a tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one substituted by a 2-oxopropanoyl group at position 6. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a tetrahydropterin and a member of biopterins.
IUPAC name: 1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)propane-1,2-dione
SMILES: CC(=O)C(=O)C1CNc2[nH]c(=N)nc(O)c2N1
SELFIES: [C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][=Ring1][Branch2][N][Ring1][N]
InChI: InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)
Topological polar surface area: 126.0
XLogP: -1.7
The molecule is a 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a D-3-sulfolactaldehyde(1-).
IUPAC name: (2R)-2-hydroxy-3-oxopropane-1-sulfonic acid
SMILES: O=C[C@@H](O)CS(=O)(=O)O
SELFIES: [O][=C][C@@H1][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/t3-/m1/s1
Topological polar surface area: 100.0
XLogP: -2.0
The molecule is an acyl-CoA(4-) that is the tetraanion of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
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)C1=CC(O)CC=C1
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][=C][C][Branch1][C][O][C][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 421.0
XLogP: -5.5
The molecule is a phosphatidic acid in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoylphosphatidate(2-).
IUPAC name: (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(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][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][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/b13-11-,19-17-,24-22-,30-28-
Topological polar surface area: 119.0
XLogP: 13.2
The molecule is a tertiary amino compound that is ethanolamine in which the two amino hydrogens have been replaced by ethyl and 2-chloroethyl groups. It is a tertiary amino compound, a primary alcohol and an organochlorine compound. It derives from an ethanolamine.
IUPAC name: 2-[2-chloroethyl(ethyl)amino]ethanol
SMILES: CCN(CCO)CCCl
SELFIES: [C][C][N][Branch1][Ring2][C][C][O][C][C][Cl]
InChI: InChI=1S/C6H14ClNO/c1-2-8(4-3-7)5-6-9/h9H,2-6H2,1H3
Topological polar surface area: 23.5
XLogP: 0.5
The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O3, originallly isolated from the leaves of Strychnos icaja. It has a role as a plant metabolite and a sodium channel blocker. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound and a tertiary amino compound.
IUPAC name: (1S,10S,22R,23R,24S)-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione
SMILES: CN1CC[C@]23C(=O)C[C@H]4C(=CCO[C@H]5CC(=O)N(c6ccccc62)[C@H]3[C@H]54)C1
SELFIES: [C][N][C][C][C@][C][=Branch1][C][=O][C][C@H1][C][=Branch2][Ring2][C][=C][C][O][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][Branch1][C@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C22H24N2O3/c1-23-8-7-22-15-4-2-3-5-16(15)24-19(26)11-17-20(21(22)24)14(10-18(22)25)13(12-23)6-9-27-17/h2-6,14,17,20-21H,7-12H2,1H3/t14-,17-,20-,21-,22+/m0/s1
Topological polar surface area: 49.8
XLogP: 0.3
The molecule is a member of the class of prostaglandins C that is prosta-5,11,13-trien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin C2(1-).
IUPAC name: (Z)-7-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILES: CCCCC[C@H](O)/C=C/C1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,18+/m0/s1
Topological polar surface area: 74.6
XLogP: 3.3
The molecule is a sphingoid obtained by formal oxidation of the 3-hydroxy group of C20 sphinganine. It derives from a C20 sphinganine. It is a conjugate base of a C20 3-dehydrosphinganine(1+).
IUPAC name: (2S)-2-amino-1-hydroxyicosan-3-one
SMILES: CCCCCCCCCCCCCCCCCC(=O)[C@@H](N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/t19-/m0/s1
Topological polar surface area: 63.3
XLogP: 6.8
The molecule is a 3-oxo monocarboxylic acid and a delta-amino acid. It derives from a hexanoic acid. It is a tautomer of a (5S)-5-amino-3-oxohexanoic acid zwitterion.
IUPAC name: (5S)-5-amino-3-oxohexanoic acid
SMILES: C[C@H](N)CC(=O)CC(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
Topological polar surface area: 80.4
XLogP: -3.2
The molecule is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has S configuration at position 1 and R configuration at position 4. It is an enantiomer of a (+)-camphene.
IUPAC name: (1S,4R)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
SMILES: C=C1[C@@H]2CC[C@@H](C2)C1(C)C
SELFIES: [C][=C][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1
Topological polar surface area: 0.0
XLogP: 3.3
The molecule is the hydrochloride salt of esmolol. A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery. It has a role as an anti-arrhythmia drug and a beta-adrenergic antagonist. It contains an esmolol.
IUPAC name: [2-hydroxy-3-[4-(3-methoxy-3-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;chloride
SMILES: COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C].[Cl]
InChI: InChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H
Topological polar surface area: 72.4
The molecule is a pyrimidine ribonucleoside 5'-monophosphate that is CMP in which the 2-keto group on the cytosine ring is replaced by an epsilon-L-lysyl residue. It is a pyrimidine ribonucleoside 5'-monophosphate, a member of cytidines, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a lysidine and a cytidine 5'-monophosphate. It is a conjugate acid of a lysidine monophosphate(1-).
IUPAC name: (2S)-2-amino-6-[[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-2-ylidene]amino]hexanoic acid
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=NCCCC[C@H](N)C(=O)O)[nH]1
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Branch1][#C][=N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring2][Ring1][=N]
InChI: InChI=1S/C15H26N5O9P/c16-8(14(23)24)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(22)11(21)9(29-13)7-28-30(25,26)27/h4,6,8-9,11-13,21-22H,1-3,5,7,16H2,(H,23,24)(H2,17,18,19)(H2,25,26,27)/t8-,9+,11+,12+,13+/m0/s1
Topological polar surface area: 234.0
XLogP: -6.7
The molecule is a peptide anion that is the conjugate base of Gly-Glu, obtained by deprotonation of the terminal and side-chain carboxy groups and protonation of the terminal amino group. It is a conjugate base of a Gly-Glu.
IUPAC name: (2S)-2-[(2-azaniumylacetyl)amino]pentanedioate
SMILES: NCC([O-])=N[C@@H](CCC(=O)O)C(=O)O
SELFIES: [N][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-1/t4-/m0/s1
Topological polar surface area: 137.0
XLogP: -2.9
The molecule is a member of the class of phenothiazines that is phenothiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(diethylamino)propyl group. An antimuscarinic, it is used as the hydrochloride for the symptomatic treatment of Parkinson's disease. It has a role as a muscarinic antagonist, an antiparkinson drug, a histamine antagonist, an adrenergic antagonist and an antidyskinesia agent. It is a member of phenothiazines and a tertiary amino compound.
IUPAC name: N,N-diethyl-1-phenothiazin-10-ylpropan-2-amine
SMILES: CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C]
InChI: InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
Topological polar surface area: 31.8
XLogP: 4.8
The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by palmitic (hexadecanoic) acid. It derives from a hexadecanoic acid.
IUPAC name: 2,3-di(hexadecanoyloxy)propyl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][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]
InChI: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
Topological polar surface area: 78.9
XLogP: 21.9
The molecule is a tricyclic diterpenoid with formula C20H24O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of p-quinones and a cyclic terpene ketone.
IUPAC name: (4aS,10aS)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
SMILES: CC1=C(C(=O)O)CC[C@]2(C)C3=C(CC[C@@H]12)C(=O)C(C(C)C)=CC3=O
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=C][Branch1][Branch2][C][C][C@@H1][Ring1][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Ring1][=N][=O]
InChI: InChI=1S/C20H24O4/c1-10(2)14-9-16(21)17-13(18(14)22)5-6-15-11(3)12(19(23)24)7-8-20(15,17)4/h9-10,15H,5-8H2,1-4H3,(H,23,24)/t15-,20-/m0/s1
Topological polar surface area: 71.4
XLogP: 3.0
The molecule is an O-acyl-L-carnitine in which the acyl group is specified as malonyl. It has a role as a metabolite. It derives from a malonic acid. It is an enantiomer of an O-malonyl-D-carnitine.
IUPAC name: (3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CC(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/t7-/m1/s1
Topological polar surface area: 104.0
XLogP: 0.1
The molecule is an L-alpha-amino-acid anion obtained by deprotonation of the carboxy group of N-(gamma-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(gamma-L-glutamyl)-2-naphthylamine.
IUPAC name: (2S)-2-amino-5-(naphthalen-2-ylamino)-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=Nc1ccc2ccccc2c1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=Branch1][C][C][C][Branch1][C][O-1][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H16N2O3/c16-13(15(19)20)7-8-14(18)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,18)(H,19,20)/p-1/t13-/m0/s1
Topological polar surface area: 95.2
XLogP: -0.3
The molecule is an oligopeptide composed of glycine, L-tyrosine, L-serine, L-isoleucine, L-threonine, L-serine, L-histidine and L-tyrosine joined in sequence by peptide linkages.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: CCC(C)[C@H](N=C(O)[C@H](CO)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)CN)C(O)=N[C@H](C(O)=N[C@@H](CO)C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)O
SELFIES: [C][C][C][Branch1][C][C][C@H1][Branch2][Ring2][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][N][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][Ring2][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][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][C][Branch1][C][C][O]
InChI: InChI=1S/C42H58N10O14/c1-4-21(2)34(51-39(62)32(19-54)49-36(59)28(46-33(58)16-43)13-23-5-9-26(56)10-6-23)40(63)52-35(22(3)55)41(64)50-31(18-53)38(61)47-29(15-25-17-44-20-45-25)37(60)48-30(42(65)66)14-24-7-11-27(57)12-8-24/h5-12,17,20-22,28-32,34-35,53-57H,4,13-16,18-19,43H2,1-3H3,(H,44,45)(H,46,58)(H,47,61)(H,48,60)(H,49,59)(H,50,64)(H,51,62)(H,52,63)(H,65,66)/t21?,22?,28-,29-,30-,31-,32-,34-,35-/m0/s1
Topological polar surface area: 397.0
XLogP: -4.3
The molecule is dianion of 5-hydroxymethyldeoxycytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 5-hydroxymethyldeoxycytidylic acid.
IUPAC name: [(2R,3S,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate
SMILES: N=c1nc([O-])n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)cc1CO
SELFIES: [N][=C][N][=C][Branch1][C][O-1][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][Ring1][N][C][=C][Ring2][Ring1][Ring1][C][O]
InChI: InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/p-2/t6-,7+,8+/m0/s1
Topological polar surface area: 181.0
XLogP: -3.9
The molecule is a saturated organic heteromonocyclic parent, a member of aziridines and an azacycloalkane. It has a role as an alkylating agent. It is a conjugate base of an aziridinium.
IUPAC name: aziridine
SMILES: C1CN1
SELFIES: [C][C][N][Ring1][Ring1]
InChI: InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2
Topological polar surface area: 21.9
XLogP: -0.4
The molecule is a sialotetraosylceramide consisting of a branched pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage. It is a sialotetraosylceramide and an alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine. It contains a ->8)-alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-yl group. It is a conjugate acid of a ganglioside GM1(1-).
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,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-[(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-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[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](O)CO)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][#Branch2][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][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][Branch2][Ring2][=Branch2][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][C@H1][Ring2][Branch1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][C][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/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1
Topological polar surface area: 541.0
XLogP: 4.0