introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a naphthalenesulfonic acid that is the free acid form of the dye Evans blue. The tetrasodium salt is used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has a role as a sodium channel blocker and a teratogenic agent. It is a bis(azo) compound, a naphthalenesulfonic acid, a member of azobenzenes, a member of naphthols, a member of biphenyls, an aminonaphthalene and a primary arylamine. It is a conjugate acid of an Evans blue(4-).
IUPAC name: 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
SMILES: Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
SELFIES: [C][C][=C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][#Branch2][N][=N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][C][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring1][N][=N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][C][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
Topological polar surface area: 393.0
XLogP: 4.4
The molecule is a cycloalkane composed of three carbon atoms to form a ring. It has a role as an inhalation anaesthetic. It is a cycloalkane and a member of cyclopropanes.
IUPAC name: cyclopropane
SMILES: C1CC1
SELFIES: [C][C][C][Ring1][Ring1]
InChI: InChI=1S/C3H6/c1-2-3-1/h1-3H2
Topological polar surface area: 0.0
XLogP: 1.6
The molecule is a phenolate anion resulting from the removal of a proton from one of the hydroxy groups of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one (DIF-1). The major structure at pH 7.3. It is a conjugate base of a 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one.
IUPAC name: 2,4-dichloro-6-hexanoyl-5-hydroxy-3-methoxyphenolate
SMILES: CCCCCC(=O)c1c([O-])c(Cl)c(OC)c(Cl)c1O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][O][O]
InChI: InChI=1S/C13H16Cl2O4/c1-3-4-5-6-7(16)8-11(17)9(14)13(19-2)10(15)12(8)18/h17-18H,3-6H2,1-2H3/p-1
Topological polar surface area: 69.6
XLogP: 5.2
The molecule is a quinolone that is 4-quinolone substituted at positions 1, 3, 5, 6 and 7 by ethyl, carboxy, amino, fluorine, and cyclohexylamino groups, respectively. It can directly bind to and block the transcription activity of the active forkhead box protein O1 (Foxo1), but not the Ser256-phosphorylated form. It induces cell death and growth arrest in Burkitt lymphoma cell lines at low concentrations. It has a role as a hypoglycemic agent, an anti-obesity agent, an autophagy inhibitor, an antineoplastic agent, an apoptosis inducer and a forkhead box protein O1 inhibitor. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound, a primary amino compound, a secondary amino compound and a tertiary amino compound.
IUPAC name: 5-amino-7-(cyclohexylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILES: CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21
SELFIES: [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][Branch1][C][F][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H22FN3O3/c1-2-22-9-11(18(24)25)17(23)14-13(22)8-12(15(19)16(14)20)21-10-6-4-3-5-7-10/h8-10,21H,2-7,20H2,1H3,(H,24,25)
Topological polar surface area: 95.7
XLogP: 3.6
The molecule is a member of the class of 1,4-benzoquiones that is 1,4-benzoquinone in which all four hydrogens are substituted by chlorines. It has a role as a metabolite and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It is an organochlorine compound and a member of 1,4-benzoquinones.
IUPAC name: 2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
SMILES: O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
SELFIES: [O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl]
InChI: InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
Topological polar surface area: 34.1
XLogP: 3.4
The molecule is a retinoic acid in which the exocyclic double bonds have 7E,9Z,11E,13E geometry. It has a role as an antineoplastic agent, a retinoid X receptor agonist, a metabolite and a keratolytic drug. It is a conjugate acid of a 9-cis-retinoate.
IUPAC name: (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
Topological polar surface area: 37.3
XLogP: 6.3
The molecule is a Cy3 dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains a dilC18(3)(1+).
IUPAC name: (2E)-2-[(E)-3-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecylindole;perchlorate
SMILES: CCCCCCCCCCCCCCCCCCN1C(=CC=CC2=[N+](CCCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=Branch2][Ring2][O][=C][C][=C][C][=N+1][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][O].[O-1][Cl+3][Branch1][C][O-1][Branch1][C][O-1][O-1]
InChI: InChI=1S/C59H97N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
Topological polar surface area: 80.5
The molecule is an abietane diterpenoid that is sugiol in which the hydrogen ortho to the phenolic hydroxy group has been replaced by a hydroxy group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid, a cyclic terpene ketone and a member of catechols. It derives from a ferruginol and a sugiol.
IUPAC name: (4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILES: CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][Ring1][P][=O]
InChI: InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.3
The molecule is a 1,2-diacyl-sn-glycerol where oleoyl and lauroyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid.
IUPAC name: [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C33H62O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-19-12-10-8-6-4-2/h15-16,31,34H,3-14,17-30H2,1-2H3/b16-15-/t31-/m0/s1
Topological polar surface area: 72.8
XLogP: 12.0
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and oleoyl respectively. It derives from an oleic acid and a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-1-heptadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)O
SELFIES: [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][#Branch1][C][O][C][=Branch1][C][=O][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/C38H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/b19-17-/t36-/m1/s1
Topological polar surface area: 119.0
XLogP: 13.6
The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzylidene and geminal dimethyl substituents at positions 1, 2 and 5 respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of cyclopentanols, a tertiary alcohol and an olefinic compound.
IUPAC name: (5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
SMILES: CC1(C)CC/C(=C\c2ccc(Cl)cc2)C1(O)Cn1cncn1
SELFIES: [C][C][Branch1][C][C][C][C][/C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][Branch1][C][O][C][N][C][=N][C][=N][Ring1][Branch1]
InChI: InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+
Topological polar surface area: 50.9
XLogP: 3.1
The molecule is i would ideally like to have both the M and the P atropisomer, but I don't know how to indicate atropisomerism
IUPAC name: (3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-8-[(3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3,4-dihydrobenzo[g]isochromen-1-one
SMILES: CCCCC[C@@H](O)C[C@@H](O)C[C@@H]1Cc2cc3cc(OC)c(-c4c(OC)cc5cc6c(c(O)c5c4O)C(=O)O[C@H](C[C@H](O)C[C@H](O)CCCCC)C6)c(O)c3c(O)c2C(=O)O1
SELFIES: [C][C][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C@@H1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Branch1][Ring2][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=Branch1][N][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][=N][O][C][=Branch1][C][=O][O][C@H1][Branch1][S][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][Ring2][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring2][#Branch1][C][Branch1][C][O][=C][Ring2][Ring2][N][C][=Branch1][C][=O][O][Ring2][Ring2][P]
InChI: InChI=1S/C46H58O14/c1-5-7-9-11-27(47)19-29(49)21-31-15-23-13-25-17-33(57-3)39(43(53)35(25)41(51)37(23)45(55)59-31)40-34(58-4)18-26-14-24-16-32(22-30(50)20-28(48)12-10-8-6-2)60-46(56)38(24)42(52)36(26)44(40)54/h13-14,17-18,27-32,47-54H,5-12,15-16,19-22H2,1-4H3/t27-,28-,29-,30-,31+,32+/m1/s1
Topological polar surface area: 233.0
XLogP: 9.2
The molecule is a member of the class of imidazolidinones that is 1,5,5-trimethyl-2-oxoimidazolidine bearing additional m-chlorophenyl and N'-p-chlorophenylureido substituents at positions 3 and 4 respectively. It is a member of monochlorobenzenes, an imidazolidinone and a member of phenylureas.
IUPAC name: 1-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,5,5-trimethyl-2-oxoimidazolidin-4-yl]urea
SMILES: CN1C(=O)N(c2cccc(Cl)c2)C(N=C(O)Nc2ccc(Cl)cc2)C1(C)C
SELFIES: [C][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch2][Ring1][C][N][=C][Branch1][C][O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch2][Branch1][C][C][C]
InChI: InChI=1S/C19H20Cl2N4O2/c1-19(2)16(23-17(26)22-14-9-7-12(20)8-10-14)25(18(27)24(19)3)15-6-4-5-13(21)11-15/h4-11,16H,1-3H3,(H2,22,23,26)
Topological polar surface area: 64.7
XLogP: 3.8
The molecule is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against urease. It has a role as a metabolite and an EC 3.5.1.5 (urease) inhibitor. It is an acetate ester, a bridged compound, a cyclic ether, a lactol and a tetracyclic diterpenoid. It derives from a nicotinic acid.
IUPAC name: [(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,14R)-4,7,14-triacetyloxy-8,9-dihydroxy-5,9-dimethyl-11-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.03,7]hexadec-12-en-2-yl] pyridine-3-carboxylate
SMILES: C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@]23CO[C@](O)([C@@](C)(O)[C@H]12)[C@@]1(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]1[C@H]3OC(=O)c1cccnc1
SELFIES: [C][=C][Branch1][C][C][C@H1][C][=C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][C][O][C@][Branch1][C][O][Branch1][=N][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][P][Ring1][=Branch2][C@@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring1][=C][C@H1][Ring2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C32H39NO11/c1-16(2)22-10-11-23(41-18(4)34)30-15-40-32(39,29(7,38)26(22)30)31(44-20(6)36)13-17(3)25(42-19(5)35)24(31)27(30)43-28(37)21-9-8-12-33-14-21/h8-12,14,17,22-27,38-39H,1,13,15H2,2-7H3/t17-,22+,23+,24+,25-,26-,27+,29-,30+,31+,32+/m0/s1
Topological polar surface area: 168.0
XLogP: 2.2
The molecule is a branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosaminyl residue at the 3-position. It is an amino trisaccharide and a galactosamine oligosaccharide.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][Branch2][O][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][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H33NO14/c1-4-8(22)12(26)13(27)18(29-4)33-15-14(10(24)6(3-21)30-16(15)28)32-17-7(19)11(25)9(23)5(2-20)31-17/h4-18,20-28H,2-3,19H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13-,14-,15+,16?,17+,18-/m0/s1
Topological polar surface area: 254.0
XLogP: -5.5
The molecule is puromycin derivative that lacks the methoxyphenylalanyl group on the amine of the sugar ring. It is a 3'-deoxyribonucleoside and a member of adenosines.
IUPAC name: (2R,3R,4S,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
SMILES: CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O
SELFIES: [C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][N][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1
Topological polar surface area: 123.0
XLogP: -0.5
The molecule is a ceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d38:1). It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
SELFIES: [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][Branch1][Ring1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C38H75NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-38(42)39-36(34-40)37(41)32-29-26-23-21-20-22-25-28-31-35(3)5-2/h29,32,35-37,40-41H,4-28,30-31,33-34H2,1-3H3,(H,39,42)/b32-29+/t35?,36-,37+/m0/s1
Topological polar surface area: 69.6
XLogP: 14.7
The molecule is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a member of jasmonates and a plant metabolite. It is a L-isoleucine derivative, a N-acyl-L-alpha-amino acid and a fatty amide. It derives from a (+)-7-isojasmonic acid. It is a conjugate acid of a N-[(+)-7-isojasmonyl]-L-isoleucinate.
IUPAC name: (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid
SMILES: CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(O)=N[C@H](C(=O)O)[C@@H](C)CC
SELFIES: [C][C][/C][=C][\C][C@@H1][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][C]
InChI: InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14-,17-/m0/s1
Topological polar surface area: 83.5
XLogP: 2.7
The molecule is a triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a disaccharide derivative, a benzoate ester, a diol, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
IUPAC name: [(4R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate
SMILES: CC1(C)C[C@@H](OC(=O)c2ccccc2)[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][C@][Branch1][C][C][C][=Branch2][=Branch1][Branch2][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C][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][Ring1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring1][=C][C][C][C@][Ring2][Ring2][C][Ring2][Ring2][#Branch1][C][C@@H1][Ring2][Ring2][#C][C][Ring2][Branch1][=N]
InChI: InChI=1S/C48H72O14/c1-43(2)19-27-26-13-14-31-45(5)17-16-33(61-41-38(56)39(28(51)23-58-41)62-42-37(55)36(54)35(53)29(22-49)59-42)44(3,4)30(45)15-18-46(31,6)47(26,7)20-32(52)48(27,24-50)34(21-43)60-40(57)25-11-9-8-10-12-25/h8-13,27-39,41-42,49-56H,14-24H2,1-7H3/t27-,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38+,39-,41-,42-,45-,46+,47+,48-/m0/s1
Topological polar surface area: 225.0
XLogP: 4.9
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a hydroxy group. It is an intermediate involved in the glycine and serine metabolism. It has a role as a human metabolite and an Escherichia coli metabolite. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and a primary alpha-hydroxy ketone. It derives from a pyruvic acid. It is a conjugate acid of a 3-hydroxypyruvate.
IUPAC name: 3-hydroxy-2-oxopropanoic acid
SMILES: O=C(O)C(=O)CO
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)
Topological polar surface area: 74.6
XLogP: -1.0
The molecule is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an environmental contaminant and a xenobiotic. It is a tertiary amino compound and a pyrazolone.
IUPAC name: 4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILES: Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
SELFIES: [C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C]
InChI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
Topological polar surface area: 26.8
XLogP: 1.0
The molecule is a tryptamine derivative having two N-methyl substituents on the side-chain. It is a tryptamine alkaloid and a member of tryptamines. It derives from a tryptamine.
IUPAC name: 2-(1H-indol-3-yl)-N,N-dimethylethanamine
SMILES: CN(C)CCc1c[nH]c2ccccc12
SELFIES: [C][N][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
Topological polar surface area: 19.0
XLogP: 2.5
The molecule is an alpha-amino acid that is caproic acid substituted by an amino group at position 2. It derives from a hexanoic acid.
IUPAC name: 2-aminohexanoic acid
SMILES: CCCCC(N)C(=O)O
SELFIES: [C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
Topological polar surface area: 63.3
XLogP: -1.5
The molecule is the (R)-enantiomer of 2-ethylmalic acid. It derives from a succinic acid. It is a conjugate acid of a (R)-2-ethylmalate(2-).
IUPAC name: (2R)-2-ethyl-2-hydroxybutanedioic acid
SMILES: CC[C@@](O)(CC(=O)O)C(=O)O
SELFIES: [C][C][C@@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/t6-/m1/s1
Topological polar surface area: 94.8
XLogP: -0.6
The molecule is a UDP-D-galactofuranose in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate acid of an UDP-alpha-D-galactofuranose(2-).
IUPAC name: [(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O]
InChI: InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1
Topological polar surface area: 292.0
XLogP: -6.6
The molecule is a monocarboxylic acid anion that is the conjugate base of 5,10-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5,10-dihydrophenazine-1-carboxylic acid.
IUPAC name: 5,10-dihydrophenazine-1-carboxylate
SMILES: O=C([O-])c1cccc2c1Nc1ccccc1N2
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2]
InChI: InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,14-15H,(H,16,17)/p-1
Topological polar surface area: 64.2
XLogP: 3.2