introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA having citramalyl as the S-acyl group. It derives from a coenzyme A. It is a conjugate acid of a citramalyl-CoA(5-).
IUPAC name: 4-[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]ethylsulfanyl]-2-hydroxy-2-methyl-4-oxobutanoic acid
SMILES: CC(O)(CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(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(=O)O
SELFIES: [C][C][Branch1][C][O][Branch2][#Branch1][Branch2][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][=Branch1][C][=O][O]
InChI: InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26?/m1/s1
Topological polar surface area: 447.0
XLogP: -6.6
The molecule is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-hexanoyl-(2S)-hydroxyglycine.
IUPAC name: (2S)-2-(hexanoylamino)-2-hydroxyacetate
SMILES: CCCCCC([O-])=N[C@@H](O)C(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15NO4/c1-2-3-4-5-6(10)9-7(11)8(12)13/h7,11H,2-5H2,1H3,(H,9,10)(H,12,13)/p-1/t7-/m0/s1
Topological polar surface area: 89.5
XLogP: 1.1
The molecule is a benzoylurea insecticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a member of monofluorobenzenes and a difluorobenzene. It has a role as a mite growth regulator. It derives from a diphenyl ether.
IUPAC name: N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide
SMILES: OC(=Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F)N=C(O)c1c(F)cccc1F
SELFIES: [O][C][=Branch2][Ring2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C][F][N][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F]
InChI: InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
Topological polar surface area: 67.4
XLogP: 6.3
The molecule is a triterpenoid and aldehyde that is 3-cyclohexylpropanal in which the cyclohexyl group is substituted by methyl groups at positions 2 and 3, by an (E,E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 2, and by a propan-2-ylidene group at position 6 (the 1S,2R,3R-enantiomer). It is a triterpenoid and an aldehyde.
IUPAC name: 3-[(1S,2R,3R)-2,3-dimethyl-6-propan-2-ylidene-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propanal
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)[C@H](C)CCC(=C(C)C)[C@H]1CCC=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][C@][Branch1][C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][=Branch1][=C][Branch1][C][C][C][C@H1][Ring1][O][C][C][C][=O]
InChI: InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1
Topological polar surface area: 17.1
XLogP: 9.6
The molecule is an anilide resulting from the formal condensation of the aryl amino group of 4-(methoxymethyl)-N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant and an intravenous anaesthetic. It is a member of piperidines, a member of thiophenes, an anilide and an ether.
IUPAC name: N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
SMILES: CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
SELFIES: [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][O][C][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][S]
InChI: InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
Topological polar surface area: 61.0
XLogP: 4.0
The molecule is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a fatty alcohol, an alkyl alcohol and a tertiary alcohol.
IUPAC name: 3,7-dimethyloctan-3-ol
SMILES: CCC(C)(O)CCCC(C)C
SELFIES: [C][C][C][Branch1][C][C][Branch1][C][O][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3
Topological polar surface area: 20.2
XLogP: 3.3
The molecule is an amino acid amide that is L-lysinamide substituted on the nitrogen at position 6 by a 2,4-dinitrophenyl group. It has a role as an epitope. It contains a 2,4-dinitrophenyl group. It derives from a L-lysinamide.
IUPAC name: (2S)-2-amino-6-(2,4-dinitroanilino)hexanamide
SMILES: N=C(O)[C@@H](N)CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
SELFIES: [N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H17N5O5/c13-9(12(14)18)3-1-2-6-15-10-5-4-8(16(19)20)7-11(10)17(21)22/h4-5,7,9,15H,1-3,6,13H2,(H2,14,18)/t9-/m0/s1
Topological polar surface area: 173.0
XLogP: 1.2
The molecule is a beta-diketone that is cyclohexa-1,3-dione which is substituted at position 2 by an N-ethoxybutanimidoyl group and at position 5 by a tetrahydro-2H-thiopyran-3-yl group. A systemic herbicide effective against grasses, it is used in the cultivation of a variety of crops, including oil seed rape and potatoes. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide, an agrochemical and a fatty acid synthesis inhibitor. It is an organosulfur heterocyclic compound, an oxime O-ether, a beta-diketone and an enol.
IUPAC name: 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
SMILES: CCC/C(=N\OCC)C1=C(O)CC(C2CCCSC2)CC1=O
SELFIES: [C][C][C][/C][=Branch1][Branch1][=N][\O][C][C][C][=C][Branch1][C][O][C][C][Branch1][=Branch2][C][C][C][C][S][C][Ring1][=Branch1][C][C][Ring1][=N][=O]
InChI: InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+
Topological polar surface area: 84.2
XLogP: 3.2
The molecule is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11R,12R)-epoxy groups. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoate.
IUPAC name: (5Z,8R,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
SMILES: CCCCC/C=C\C[C@H]1O[C@@H]1/C=C/[C@H](O)C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@H1][O][C@@H1][Ring1][Ring1][/C][=C][/C@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17-,18-,19-/m1/s1
Topological polar surface area: 70.1
XLogP: 4.1
The molecule is a macrocyclic diterpenoid isolated from Euphorbia helioscopia and has been shown to exhibit cytotoxicity against HL-60 cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a benzoate ester and a macrocycle.
IUPAC name: [(1S,2R,3aR,4R,5S,6E,9R,11R,12E,13aS)-3a,4,9,11-tetraacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILES: CC(=O)O[C@@H]1[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]12OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][C][/C][=C][/C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][/C][Branch1][C][C][=C][/C@H1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C@][Ring2][Ring2][Branch1][Ring1][#C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C35H46O10/c1-20-15-16-34(8,9)30(42-24(5)37)18-29(41-23(4)36)21(2)17-28-31(44-33(40)27-13-11-10-12-14-27)22(3)19-35(28,45-26(7)39)32(20)43-25(6)38/h10-17,20,22,28-32H,18-19H2,1-9H3/b16-15+,21-17+/t20-,22+,28-,29+,30+,31-,32+,35+/m0/s1
Topological polar surface area: 132.0
XLogP: 5.7
The molecule is the D-enantiomer of allothreonine. It occurs as a component of peptido-lipids in certain bacteria. It has a role as a bacterial metabolite. It is an enantiomer of a L-allothreonine. It is a tautomer of a D-allothreonine zwitterion.
IUPAC name: (2R,3R)-2-amino-3-hydroxybutanoic acid
SMILES: C[C@@H](O)[C@@H](N)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1
Topological polar surface area: 83.6
XLogP: -2.9
The molecule is a piperidinemonocarboxylic acid that is pipecolic acid with a hydroxy substituent at position 5. It has a role as a metabolite. It derives from a pipecolic acid.
IUPAC name: 5-hydroxypiperidine-2-carboxylic acid
SMILES: O=C(O)C1CCC(O)CN1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][Branch1][C][O][C][N][Ring1][#Branch1]
InChI: InChI=1S/C6H11NO3/c8-4-1-2-5(6(9)10)7-3-4/h4-5,7-8H,1-3H2,(H,9,10)
Topological polar surface area: 69.6
XLogP: -3.0
The molecule is a monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-isoleucine. It is a monocarboxylic acid anion, a member of hydroxylamines and a N-hydroxy-alpha-amino-acid anion. It is a conjugate base of a N-hydroxy-L-isoleucine.
IUPAC name: (2S,3S)-2-(hydroxyamino)-3-methylpentanoate
SMILES: CC[C@H](C)[C@H](NO)C(=O)[O-]
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][N][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1
Topological polar surface area: 72.4
XLogP: -1.0
The molecule is a member of the class of phenylacetic acids in which the phenyl group is substituted by bromo, hydroxy, and nitro groups at position 3, 4, and 5 respectively. It is a member of 2-nitrophenols, a member of bromobenzenes and a member of phenylacetic acids.
IUPAC name: 2-(3-bromo-4-hydroxy-5-nitrophenyl)acetic acid
SMILES: O=C(O)Cc1cc(Br)c(O)c([N+](=O)[O-])c1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O]
InChI: InChI=1S/C8H6BrNO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)
Topological polar surface area: 103.0
XLogP: 2.1
The molecule is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a formaylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It is a metabolite of aminophenazone. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a pyrazolone and a member of formamides.
IUPAC name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide
SMILES: Cc1c(N=CO)c(=O)n(-c2ccccc2)n1C
SELFIES: [C][C][=C][Branch1][Ring2][N][=C][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C]
InChI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
Topological polar surface area: 52.6
XLogP: 0.0
The molecule is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
IUPAC name: (3S,4aR,7aR)-3,4a-dimethyl-3-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILES: C[C@]1(CCCCCCCC/C=C/C=C/c2ccccc2)C[C@@]2(C)OC(=O)C[C@H]2OO1
SELFIES: [C][C@][Branch2][Ring1][Branch1][C][C][C][C][C][C][C][C][/C][=C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O][O][Ring2][Ring1][=N]
InChI: InChI=1S/C26H36O4/c1-25(21-26(2)23(29-30-25)20-24(27)28-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23H,3-6,8,10,15,19-21H2,1-2H3/b9-7+,16-12+/t23-,25+,26-/m1/s1
Topological polar surface area: 44.8
XLogP: 7.1
The molecule is a branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-17.
IUPAC name: 17-methylnonadec-1-ene
SMILES: C=CCCCCCCCCCCCCCCC(C)CC
SELFIES: [C][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C20H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)5-2/h4,20H,1,5-19H2,2-3H3
Topological polar surface area: 0.0
XLogP: 10.2
The molecule is a monocarboxylic acid anion that is the conjugate base of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid, formed ny proton loss from the carboxy group. It is a conjugate base of a 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid.
IUPAC name: 6-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]hexanoate
SMILES: O=C(O)CCCCCN=C(O)Cc1ccc([O-])c([N+](=O)[O-])c1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][N][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1
Topological polar surface area: 135.0
XLogP: 2.4
The molecule is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of arjunolic acid with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative and a triterpenoid saponin. It derives from an arjunolic acid. It derives from a hydride of an oleanane.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][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][C][C@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][N][C][C][C@][Ring1][S][Ring2][Ring1][Branch1][C][C@@H1][Ring2][Ring2][Branch2][C][Ring2][Ring2][=N]
InChI: InChI=1S/C36H58O10/c1-31(2)11-13-36(30(44)46-29-27(42)26(41)25(40)22(17-37)45-29)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(43)33(4,18-38)23(32)9-10-35(24,34)6/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36-/m0/s1
Topological polar surface area: 177.0
XLogP: 4.0
The molecule is a tripeptide composed of glycine, glycine and L-alanine residues joined in sequence. It has a role as a metabolite.
IUPAC name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]propanoic acid
SMILES: C[C@H](N=C(O)CN=C(O)CN)C(=O)O
SELFIES: [C][C@H1][Branch1][=C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H13N3O4/c1-4(7(13)14)10-6(12)3-9-5(11)2-8/h4H,2-3,8H2,1H3,(H,9,11)(H,10,12)(H,13,14)/t4-/m0/s1
Topological polar surface area: 122.0
XLogP: -4.3
The molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, tert-butyl group at position 6 and a methylsulfanyl group at position 3. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a member of 1,2,4-triazines, an organic sulfide and a cyclic ketone.
IUPAC name: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILES: CSc1nnc(C(C)(C)C)c(=O)n1N
SELFIES: [C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][O][N]
InChI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
Topological polar surface area: 96.4
XLogP: 1.7
The molecule is a quinolone that is 4-quinolone substituted at position 3 by a formyl group. It is a quinolone and an aldehyde.
IUPAC name: 4-oxo-1H-quinoline-3-carbaldehyde
SMILES: O=Cc1c[nH]c2ccccc2c1=O
SELFIES: [O][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C10H7NO2/c12-6-7-5-11-9-4-2-1-3-8(9)10(7)13/h1-6H,(H,11,13)
Topological polar surface area: 46.2
XLogP: 1.2
The molecule is a derivative of phosphorous acid in which one of the acidic hydroxy groups has been replaced by amino.
IUPAC name: aminophosphonous acid
SMILES: NP(O)O
SELFIES: [N][P][Branch1][C][O][O]
InChI: InChI=1S/H4NO2P/c1-4(2)3/h2-3H,1H2
Topological polar surface area: 66.5
XLogP: -1.8
The molecule is a linear amino pentasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3) and (1->3) sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
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]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Branch2][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][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][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][=Branch1][C][O]
InChI: InChI=1S/C39H65N3O29/c1-10(47)40-19-13(50)4-39(38(61)62,71-32(19)22(52)14(51)5-43)63-9-18-23(53)27(57)28(58)36(67-18)68-30-17(8-46)66-35(20(26(30)56)41-11(2)48)70-33-25(55)16(7-45)65-37(29(33)59)69-31-21(42-12(3)49)34(60)64-15(6-44)24(31)54/h13-37,43-46,50-60H,4-9H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24+,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,39+/m0/s1
Topological polar surface area: 511.0
XLogP: -10.9
The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: [(E,2S,3R)-3-hydroxy-15-methyl-2-(octacosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C50H101N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-37-40-43-50(54)51-48(46-58-59(55,56)57-45-44-52(4,5)6)49(53)42-39-36-33-30-28-29-32-35-38-41-47(2)3/h39,42,47-49,53H,7-38,40-41,43-46H2,1-6H3,(H-,51,54,55,56)/b42-39+/t48-,49+/m0/s1
Topological polar surface area: 108.0
XLogP: 17.9
The molecule is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
IUPAC name: [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-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)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
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@H1][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][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]
InChI: InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39,42-47,50-54H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-,42?,43-,44+,45-,46-,47?/m1/s1
Topological polar surface area: 210.0
XLogP: 9.6
The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-2; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-2.
IUPAC name: cobalt;3-[(1Z,2S,3S,4Z,7S,8S,9Z)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,15,18-tetrahydroporphyrin-21,23-diid-2-yl]propanoate
SMILES: C[C@@]1(CC(=O)[O-])C2=CC3=N/C(=C\c4[n-]c(c(CCC(=O)[O-])c4CC(=O)[O-])CC4=C(CCC(=O)[O-])C(CC(=O)[O-])C(=CC(=N2)[C@H]1CCC(=O)[O-])[N-]4)[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-].[Co]
SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=N][/C][=Branch2][=Branch1][O][=C][\C][N-1][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O-1][C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][Branch1][=N][Ring2][Ring2][Branch1][C@H1][Ring2][Ring2][O][C][C][C][=Branch1][C][=O][O-1][N-1][Ring2][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring2][P][C][C][C][=Branch1][C][=O][O-1].[Co]
InChI: InChI=1S/C42H47N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;/p-9/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1
Topological polar surface area: 348.0