introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an imidazolidine-2,4-dione that is hydantoin substituted by ethyl and phenyl at positions 3 and 5, respectively. An antiepileptic, it is less toxic than phenytoin but also less effective. It has a role as an anticonvulsant.
IUPAC name: 3-ethyl-5-phenylimidazolidine-2,4-dione
SMILES: CCN1C(=O)C(c2ccccc2)N=C1O
SELFIES: [C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][O]
InChI: InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)
Topological polar surface area: 49.4
XLogP: 1.0
The molecule is a naphthoquinone that is naphthalene-1,4-dione substituted by a hydroxy group and a 2-hydroxyethyl group at positions 2 and 3 respectively. It is a diol and a hydroxy-1,4-naphthoquinone. It is a conjugate acid of a 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate.
IUPAC name: 4-hydroxy-3-(2-hydroxyethyl)naphthalene-1,2-dione
SMILES: O=C1C(=O)c2ccccc2C(O)=C1CCO
SELFIES: [O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][N][C][C][O]
InChI: InChI=1S/C12H10O4/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)12(9)16/h1-4,13-14H,5-6H2
Topological polar surface area: 74.6
XLogP: 0.4
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranosyl, alpha-D-galactopyranosyl and 2-acetamido-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages. It is an amino trisaccharide and a member of acetamides.
IUPAC name: N-[(3R,4R,5S,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][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][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20+/m0/s1
Topological polar surface area: 257.0
XLogP: -5.3
The molecule is a member of the class of phenols that is 2-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. A positional isomer of paracetamol which possesses anti-inflammatory, anti-arthritic and anti-platelet aggregation properties. It has a role as a platelet aggregation inhibitor, an anti-inflammatory agent, a xenobiotic metabolite, an apoptosis inducer, an antineoplastic agent and an antirheumatic drug. It is a member of phenols and a member of acetamides.
IUPAC name: N-(2-hydroxyphenyl)acetamide
SMILES: CC(O)=Nc1ccccc1O
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)
Topological polar surface area: 49.3
XLogP: 0.7
The molecule is a mannose phosphate in which in which the phosphate group of alpha-D-mannose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is an O-phosphoamino acid, a mannose phosphate and a L-serine derivative.
IUPAC name: (2S)-2-amino-3-[hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxypropanoic acid
SMILES: N[C@@H](COP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=C][C][O][P][=Branch1][C][=O][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][=Branch1][C][=O][O]
InChI: InChI=1S/C9H18NO11P/c10-3(8(15)16)2-19-22(17,18)21-9-7(14)6(13)5(12)4(1-11)20-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)(H,17,18)/t3-,4+,5+,6-,7-,9+/m0/s1
Topological polar surface area: 209.0
XLogP: -6.7
The molecule is the isopropyl ester of unoprostone. It has a role as an antiglaucoma drug, an antihypertensive agent and a prodrug. It is a prostaglandins Falpha, a ketone and an isopropyl ester. It derives from an unoprostone.
IUPAC name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
SMILES: CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C@@H1][C@@H1][Branch1][P][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1
Topological polar surface area: 83.8
XLogP: 4.9
The molecule is a tetrapeptide composed of L-leucine, two L-serine units and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-serine and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](CO)C(O)=N[C@@H](CO)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][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]
InChI: InChI=1S/C21H32N4O8/c1-11(2)7-14(22)18(29)24-16(9-26)20(31)25-17(10-27)19(30)23-15(21(32)33)8-12-3-5-13(28)6-4-12/h3-6,11,14-17,26-28H,7-10,22H2,1-2H3,(H,23,30)(H,24,29)(H,25,31)(H,32,33)/t14-,15-,16-,17-/m0/s1
Topological polar surface area: 211.0
XLogP: -4.5
The molecule is a tricyclic sesquiterpenoid that is isolated from the Australian marine alga Laurencia filiformis. It has a role as a marine metabolite and an algal metabolite. It is an organic heterotricyclic compound, a cyclic ether, a primary alcohol, an organobromine compound and a sesquiterpenoid.
IUPAC name: [(1R,9S,12S)-4-bromo-1,5,12-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanol
SMILES: Cc1cc2c(cc1Br)[C@]1(C)CC[C@](CO)(O2)[C@H]1C
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][C@][Branch1][C][C][C][C][C@][Branch1][Ring1][C][O][Branch1][Ring2][O][Ring1][=N][C@H1][Ring1][=Branch2][C]
InChI: InChI=1S/C15H19BrO2/c1-9-6-13-11(7-12(9)16)14(3)4-5-15(8-17,18-13)10(14)2/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14+,15+/m0/s1
Topological polar surface area: 29.5
XLogP: 3.8
The molecule is the conjugate base of 3-oxoglycyrrhetinic acid acid; major species at pH 7.3. It is a conjugate base of a 3-oxoglycyrrhetinic acid.
IUPAC name: (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
SMILES: CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C@H1][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][P][Ring2][Ring1][O]
InChI: InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1
Topological polar surface area: 74.3
XLogP: 6.8
The molecule is the dicarboxylic acid dianion formed from folic acid by loss of a proton from each of the two carboxy groups in the glutamic acid moiety. It has a role as a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid dianion and a member of folates. It is a conjugate base of a folic acid.
IUPAC name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILES: N=c1nc([O-])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=N][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][=C][N][=C][Ring2][Ring1][#Branch2][NH1][Ring2][Ring1][#C]
InChI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/t12-/m0/s1
Topological polar surface area: 215.0
XLogP: 0.2
The molecule is a sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5beta-pregnan-20-one. It is a 20-oxo steroid, a sterol ester, a dicarboxylic acid monoester and a hemisuccinate.
IUPAC name: 4-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17+,18+,19-,20+,21+,24+,25-/m1/s1
Topological polar surface area: 80.7
XLogP: 4.9
The molecule is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a butenolide, a cyclic ether, an organic heterohexacyclic compound, an acetate ester and a steroid lactone.
IUPAC name: [(3R,5S,9S,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
SMILES: CO[C@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@@H](OC(C)=O)C[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O
SELFIES: [C][O][C@H1][C][C][O][C@H1][O][C@@H1][C][=C][C][C][C@@H1][C@H1][Branch2][Ring2][Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@][Ring2][Ring1][Ring2][Ring1][S][O][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C][C@H1][Ring2][Ring1][=C][O][C@][Ring2][Ring2][C][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(41-31(35)24(36-4)8-10-37-27(31)40-21)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3/t19-,20+,21+,22+,23-,24-,26-,27-,28-,29+,30-,31-/m0/s1
Topological polar surface area: 130.0
XLogP: 1.2
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 7-methylguanosine 5'-phosphate; major species at pH 7.3. It is a conjugate base of a N(7)-methylguanosine 5'-phosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc([O-])c21
SELFIES: [C][N+1][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O-1][C][=Ring1][Branch2][Ring2][Ring1][Branch2]
InChI: InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 198.0
XLogP: -3.6
The molecule is a dicarboxylic acid monoamide obtained by formal condensation of the alpha-carboxy group of N-(3,4-dichlorobenzoyl)glutamic acid with the amino group of dipentylamine. It is a glutamic acid derivative, a dicarboxylic acid monoamide, a member of benzamides and a dichlorobenzene.
IUPAC name: 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoic acid
SMILES: CCCCCN(CCCCC)C(=O)C(CCC(=O)O)N=C(O)c1ccc(Cl)c(Cl)c1
SELFIES: [C][C][C][C][C][N][Branch1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)
Topological polar surface area: 86.7
XLogP: 5.5
The molecule is a metalloporphyrin that is sirohydrochlorin in which the four nitrogen atoms are bound to a central nickel atom. It is a metalloporphyrin and a nickel coordination entity. It derives from a sirohydrochlorin. It is a conjugate acid of a nickel-sirohydrochlorin(8-).
IUPAC name: nickel;3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid
SMILES: C[C@@]1(CC(=O)O)c2cc3nc(cc4[nH]c(cc5[n-]c(cc(n2)[C@H]1CCC(=O)O)c(CC(=O)O)c5CCC(=O)[O-])c(CCC(=O)O)c4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O.[Ni]
SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=Branch2][=Branch1][=Branch2][=C][C][NH1][C][Branch2][Ring2][=C][C][=C][N-1][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][Ring2][=N][Ring1][S][C@H1][Ring2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring2][C][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][P][C][C][C][=Branch1][C][=O][O].[Ni]
InChI: InChI=1S/C42H46N4O16.Ni/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;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/p-2/t23-,24-,41+,42+;/m1./s1
Topological polar surface area: 325.0
The molecule is an aryl sulfate oxoanion that is the enantiomer of firefly D-sulfoluciferin(2-); major species at pH 7.3. It is an aryl sulfate oxoanion and a monocarboxylic acid anion. It is an enantiomer of a firefly D-sulfoluciferin(2-).
IUPAC name: (4R)-2-(6-sulfonatooxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILES: O=C([O-])[C@@H]1CSC(c2nc3ccc(OS(=O)(=O)[O-])cc3s2)=N1
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][C][S][C][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][S][Ring1][=C][=N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C11H8N2O6S3/c14-11(15)7-4-20-9(13-7)10-12-6-2-1-5(3-8(6)21-10)19-22(16,17)18/h1-3,7H,4H2,(H,14,15)(H,16,17,18)/p-2/t7-/m0/s1
Topological polar surface area: 194.0
XLogP: 2.2
The molecule is an aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has a role as a tyrosine kinase inhibitor, an anticoronaviral agent and an antineoplastic agent. It is a secondary amino compound, a tertiary amino compound, an organochlorine compound, an aminopyrimidine, a member of 1,3-thiazoles, a monocarboxylic acid amide, a N-arylpiperazine and a N-(2-hydroxyethyl)piperazine.
IUPAC name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILES: Cc1nc(Nc2ncc(C(O)=Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
SELFIES: [C][C][=N][C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S][=C][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=N][Ring2][Ring1][S]
InChI: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
Topological polar surface area: 135.0
XLogP: 3.6
The molecule is a triol that is butane carrying three hydroxy substituents at position 1, 2 and 3. It derives from a butane.
IUPAC name: butane-1,2,3-triol
SMILES: CC(O)C(O)CO
SELFIES: [C][C][Branch1][C][O][C][Branch1][C][O][C][O]
InChI: InChI=1S/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3
Topological polar surface area: 60.7
XLogP: -1.3
The molecule is an organic heteropentacyclic compound that is (14aR)-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline substituted at positions 2, 3 and 6 by methoxy groups. It has a role as a protein synthesis inhibitor, an antineoplastic agent and an antiviral agent. It is an alkaloid, an organic heteropentacyclic compound, an aromatic ether and an alkaloid antibiotic.
IUPAC name: (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
SMILES: COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCCCN1C3
SELFIES: [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][=C][=C][Ring2][Ring1][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1
Topological polar surface area: 30.9
XLogP: 5.1
The molecule is a primary ammonium ion obtained by protonation of the primary amino function of pyroglutamine. It is a conjugate acid of a pyroglutamine.
IUPAC name: (2,6-dioxopiperidin-3-yl)azanium
SMILES: [NH3+]C1CCC(O)=NC1=O
SELFIES: [NH3+1][C][C][C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C5H8N2O2/c6-3-1-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)/p+1
Topological polar surface area: 73.8
XLogP: -1.5
The molecule is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine(1-).
IUPAC name: [(2R)-2-hydroxy-3-[(Z)-octadec-1-enoxy]propyl] 2-[[(Z)-octadec-9-enoyl]amino]ethyl hydrogen phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(O)=NCCOP(=O)(O)OC[C@H](O)CO/C=C\CCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-47-38-40(43)39-49-50(45,46)48-37-35-42-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,36,40,43H,3-17,19,21-32,34-35,37-39H2,1-2H3,(H,42,44)(H,45,46)/b20-18-,36-33-/t40-/m1/s1
Topological polar surface area: 114.0
XLogP: 14.0
The molecule is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1, 6 and 7 by beta-D-glucosyloxy, hydroxy and methyl groups respectively It has a role as a plant metabolite. It is a cyclopentapyran, an alpha,beta-unsaturated monocarboxylic acid and a glucoside. It is a conjugate acid of a loganate.
IUPAC name: (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILES: C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O
SELFIES: [C][C@@H1][C@H1][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][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][Branch1][C][C@@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1
Topological polar surface area: 166.0
XLogP: -1.7
The molecule is a haloalkane that is bromoethane substituted by chlorine at position 2. It has a role as a mutagen. It is a haloalkane, an organobromine compound and an organochlorine compound.
IUPAC name: 1-bromo-2-chloroethane
SMILES: ClCCBr
SELFIES: [Cl][C][C][Br]
InChI: InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2
Topological polar surface area: 0.0
XLogP: 1.6
The molecule is an O-acylcarnitine having (11Z,14Z)-eicosadienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
IUPAC name: 3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
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][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C27H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,25H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-
Topological polar surface area: 66.4
XLogP: 8.3
The molecule is a monovalent inorganic anion that consists of triphosphoric acid in which one of the five OH groups has been deprotonated. It is a triphosphate ion and a monovalent inorganic anion. It is a conjugate base of a triphosphoric acid. It is a conjugate acid of a triphosphate(2-).
IUPAC name: [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILES: O=P([O-])(O)OP(=O)(O)OP(=O)(O)O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-1
Topological polar surface area: 174.0
XLogP: -4.4
The molecule is an oxo monocarboxylic acid anion that is the conjugate base of 12-deoxynogalonic acid, obtained by deprotonation of the carboxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 12-deoxynogalonic acid.
IUPAC name: 2-[4,5-dihydroxy-10-oxo-3-(3-oxobutanoyl)-9H-anthracen-2-yl]acetate
SMILES: CC(=O)CC(=O)c1c(CC(=O)O)cc2c(c1O)C(=O)c1c([O-])cccc1C2
SELFIES: [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C]
InChI: InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)/p-1
Topological polar surface area: 132.0
XLogP: 2.8
The molecule is a monocarboxylic acid that is acrylic acid substituted by a phosphonooxy group at position 2. It is a metabolic intermediate in pathways like glycolysis and gluconeogenesis. It has a role as a fundamental metabolite. It is a monocarboxylic acid and a carboxyalkyl phosphate. It derives from an acrylic acid. It is a conjugate acid of a phosphonatoenolpyruvate and a phosphoenolpyruvate.
IUPAC name: 2-phosphonooxyprop-2-enoic acid
SMILES: C=C(OP(=O)(O)O)C(=O)O
SELFIES: [C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
Topological polar surface area: 104.0
XLogP: -1.1