introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an amino trisaccharide comprising two alpha-N-acetylneuraminyl residues joined by a (2->8)-linkage and attached in turn by a (2->3)-linkage to beta-D-galactose.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)(C(=O)O)C[C@H](O)[C@H]2N=C(C)O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][N][=C][Branch1][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring2][#C][O]
InChI: InChI=1S/C28H46N2O22/c1-8(34)29-15-10(36)3-27(25(44)45,50-21(15)17(39)12(38)5-31)49-14(7-33)19(41)22-16(30-9(2)35)11(37)4-28(51-22,26(46)47)52-23-18(40)13(6-32)48-24(43)20(23)42/h10-24,31-33,36-43H,3-7H2,1-2H3,(H,29,34)(H,30,35)(H,44,45)(H,46,47)/t10-,11-,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23-,24+,27+,28-/m0/s1
Topological polar surface area: 402.0
XLogP: -7.5
The molecule is a member of the class of tetracyclines that is anhydrotetracycline in which the dimethylamino group at position 4 has been replaced by a keto group. It has a role as a bacterial metabolite. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It derives from an anhydrotetracycline. It is a conjugate acid of a 4-de(dimethylamino)-4-oxoanhydrotetracycline(1-).
IUPAC name: (4aR,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,4,12-trioxo-4a,5-dihydrotetracene-2-carboxamide
SMILES: Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(=N)O)=C(O)C(=O)[C@@H]1C2
SELFIES: [C][C][=C][C][=Branch2][Ring1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][N][Ring1][#Branch1][C][=Branch1][C][=O][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C][=Branch1][C][=O][C@@H1][Ring1][=N][C][Ring2][Ring1][O]
InChI: InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/t9-,20-/m0/s1
Topological polar surface area: 175.0
XLogP: 2.2
The molecule is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2' and 3 (the 2R,3R stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols.
IUPAC name: (2R,3R)-5,6,8-trihydroxy-2,3-dimethyl-9-(5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-4-one
SMILES: CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@H](C)[C@@H](C)C6=O)c(O)cc(O)c3c2O)O1
SELFIES: [C][C][C][C][=Branch1][C][=O][C][=C][Branch2][Branch1][#C][C][=C][C][Branch2][Ring2][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][#Branch1][C][=C][Ring1][=N][Ring1][#Branch1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch2][=O][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S][O][O][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C29H24O10/c1-9-4-14(30)25-19(38-9)5-12-21(15(31)7-17(33)23(12)28(25)36)22-13-6-20-26(27(35)10(2)11(3)39-20)29(37)24(13)18(34)8-16(22)32/h5-11,31-34,36-37H,4H2,1-3H3/t9?,10-,11-/m1/s1
Topological polar surface area: 174.0
XLogP: 5.4
The molecule is a primary arylamine that is the derivative of aniline in which the hydrogen at position 4 has been substituted by fluorine. It is used as an intermediate in the manufacture of pharmaceuticals, herbicides and plant growth regulators. It is a primary arylamine and a fluoroaniline.
IUPAC name: 4-fluoroaniline
SMILES: Nc1ccc(F)cc1
SELFIES: [N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
Topological polar surface area: 26.0
XLogP: 1.1
The molecule is a bis(azo) compound that consists of a 1,3,5-triazine core having two (5-hydroxy-1,3-disulfo-2naphthyl)amino groups at positions 2 and 6, each of which is further substituted with a 2-hydroxy-5-sulfophenylazo group. It is a member of azobenzenes, a bis(azo) compound, a diamino-1,3,5-triazine and a naphthalenesulfonic acid.
IUPAC name: 5-hydroxy-2-[[4-[[5-hydroxy-6-[(2-hydroxy-5-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-6-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid
SMILES: O=S(=O)(O)c1ccc(O)c(N=Nc2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(N=c4ncnc(Nc5ccc6c(O)c(N=Nc7cc(S(=O)(=O)O)ccc7O)c(S(=O)(=O)O)cc6c5S(=O)(=O)O)[nH]4)ccc3c2O)c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][=Branch2][=Branch1][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch2][=Branch1][N][N][=C][N][=C][N][=C][Branch2][Branch1][#C][N][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][=Branch1][N][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][O][NH1][Ring2][Ring2][#Branch1][C][=C][C][Ring2][Branch1][C][=C][Ring2][Branch1][#Branch2][O][=C][Ring2][=Branch1][Ring2]
InChI: InChI=1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)
Topological polar surface area: 570.0
XLogP: 1.9
The molecule is a furanocoumarin, a member of phenols, a tertiary alcohol and an acetate ester. It has a role as a metabolite and an antineoplastic agent.
IUPAC name: [(1S)-1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-6-[(2S)-2-methylbutanoyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-4-yl]propyl] acetate
SMILES: CC[C@H](OC(C)=O)c1cc(=O)oc2c3c(c(C(=O)[C@@H](C)CC)c(O)c12)OC(C(C)(C)O)C3
SELFIES: [C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=Branch1][C][=O][O][C][=C][C][=Branch2][Ring1][Branch2][=C][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][Branch1][C][O][=C][Ring2][Ring1][C][Ring1][=N][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C24H30O8/c1-7-11(3)20(27)19-21(28)18-13(15(8-2)30-12(4)25)10-17(26)32-22(18)14-9-16(24(5,6)29)31-23(14)19/h10-11,15-16,28-29H,7-9H2,1-6H3/t11-,15-,16?/m0/s1
Topological polar surface area: 119.0
XLogP: 3.4
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of tetrahydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a tetrahydro-4-hydroxyphenylpyruvic acid.
IUPAC name: 3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate
SMILES: O=C([O-])C(=O)CC1C=CC(O)CC1
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][O][C][C][Ring1][#Branch1]
InChI: InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/p-1
Topological polar surface area: 77.4
XLogP: 0.8
The molecule is an aminoquinoline that is quinoline which is substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group at at position 7 by chlorine. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis. It has a role as an antimalarial, an antirheumatic drug, a dermatologic drug, an autophagy inhibitor and an anticoronaviral agent. It is an aminoquinoline, a secondary amino compound, a tertiary amino compound and an organochlorine compound. It is a conjugate base of a chloroquine(2+).
IUPAC name: 4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
Topological polar surface area: 28.2
XLogP: 4.6
The molecule is an organonitrogen heterocyclic compound that is ajmaline which is lacking the methyl substituent attached to the nitrogen of the dihydroindole moiety. It is a tertiary amino compound, a secondary amino compound, a secondary alcohol, an indole alkaloid, a bridged compound, an organonitrogen heterocyclic compound and a hemiaminal. It derives from an ajmaline. It is a conjugate base of a norajmaline(1+).
IUPAC name: (1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
SMILES: CC[C@H]1[C@@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O
SELFIES: [C][C][C@H1][C@@H1][C][C@H1][C@@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][C@@H1][Branch1][Branch2][C@H1][Ring1][#C][C@H1][Ring1][Branch1][O][N][Ring1][S][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10-,13-,14-,15-,16-,17+,18+,19+/m0/s1
Topological polar surface area: 55.7
XLogP: 1.7
The molecule is an enantiomer of secoisolariciresinol having (-)-(2R,3R)-configuration. It has a role as an antidepressant, a plant metabolite and a phytoestrogen. It is an enantiomer of a (+)-secoisolariciresinol.
IUPAC name: (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
SMILES: COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][N][C][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
Topological polar surface area: 99.4
XLogP: 2.5
The molecule is an organic cation that is the conjugate acid of xylazine, obtained by the protonation of the thiazine nitrogen. It is a conjugate acid of a xylazine.
IUPAC name: N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine
SMILES: Cc1cccc(C)c1NC1=[NH+]CCCS1
SELFIES: [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=NH1+1][C][C][C][S][Ring1][=Branch1]
InChI: InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)/p+1
Topological polar surface area: 51.3
XLogP: 2.8
The molecule is a naphthalenesulfonic acid in which the sulfo group is linked to position 2 of the naphthalene ring. It has a role as an environmental contaminant and a xenobiotic.
IUPAC name: naphthalene-2-sulfonic acid
SMILES: O=S(=O)(O)c1ccc2ccccc2c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
Topological polar surface area: 62.8
XLogP: 0.6
The molecule is a 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have R and S configuration, respectively. It is an enantiomer of a (2S,4R)-terconazole.
IUPAC name: 1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
SMILES: CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
SELFIES: [C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@H1][C][O][C@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P]
InChI: InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1
Topological polar surface area: 64.9
XLogP: 4.8
The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of butaconazole and nitric acid. An antifungal agent, it is used in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is an organic nitrate salt, an aryl sulfide, a member of imidazoles, an imidazole antifungal drug and a conazole antifungal drug. It contains a butoconazole(1+).
IUPAC name: 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid
SMILES: Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][O][C][C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Branch2].[O][=N+1][Branch1][C][O-1][O]
InChI: InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)
Topological polar surface area: 109.0
The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Hyp. Major species at pH 7.3. It has a role as a human metabolite and a biomarker. It is a tautomer of a Pro-Hyp.
IUPAC name: (2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate
SMILES: O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1
Topological polar surface area: 97.3
XLogP: -2.6
The molecule is an amino trisaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (1->4) and (1->2). It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(2S,3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][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][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-15(31)13(29)10(26)7(3-23)34-20)8(4-24)35-19(9)37-17-14(30)11(27)6(2-22)33-18(17)32/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12-,13+,14+,15-,16-,17+,18+,19+,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriaconta-17,20,23,26,29-pentaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC[C@@H](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
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][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C53H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/b6-5-,9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 409.0
XLogP: 5.3
The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a 6-hydroxy-3,7-dimethylocta-2,7-dienyl group at position 6. Isolated from Macaranga tanarius, it exhibits antineoplastic and radical scavenging activities. It has a role as a metabolite, a radical scavenger and an antineoplastic agent. It is a tetrahydroxyflavanone, a secondary alcohol and a member of 4'-hydroxyflavanones.
IUPAC name: (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one
SMILES: C=C(C)C(O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2
SELFIES: [C][=C][Branch1][C][C][C][Branch1][C][O][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring1][P]
InChI: InChI=1S/C25H28O7/c1-13(2)17(26)8-5-14(3)4-7-16-19(28)11-23-24(25(16)31)21(30)12-22(32-23)15-6-9-18(27)20(29)10-15/h4,6,9-11,17,22,26-29,31H,1,5,7-8,12H2,2-3H3/b14-4+/t17?,22-/m0/s1
Topological polar surface area: 127.0
XLogP: 4.8
The molecule is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to hydroxy and amino groups and by double bonds to two oxygen atoms.
IUPAC name: sulfamic acid
SMILES: NS(=O)(=O)O
SELFIES: [N][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)
Topological polar surface area: 88.8
XLogP: -1.6
The molecule is a cephalosporin that is the active metabolite of the prodrug ceftaroline fosamil. Used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a drug metabolite. It is a member of 1,3-thiazoles, a cephalosporin, an iminium betaine, an oxime O-ether and a member of thiadiazoles.
IUPAC name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CCO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nc(=N)s[nH]1
SELFIES: [C][C][O][/N][=C][Branch2][Branch1][=Branch1][\C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][=Branch1][S][C][=N][C][Branch1][N][C][=C][C][=N+1][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][S][C@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][=N][C][=Branch1][C][=N][S][NH1][Ring1][=Branch1]
InChI: InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/b27-13-/t14-,19-/m1/s1
Topological polar surface area: 287.0
XLogP: 3.3
The molecule is a cationic sphingoid that is the conjugate acid of C20 phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 phytosphingosine.
IUPAC name: [(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]azanium
SMILES: CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][O]
InChI: InChI=1S/C20H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)20(24)18(21)17-22/h18-20,22-24H,2-17,21H2,1H3/p+1/t18-,19+,20-/m0/s1
Topological polar surface area: 88.3
XLogP: 5.7
The molecule is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-yl group. It derives from an oct-7-en-1-ol.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C=CCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O
SELFIES: [C][=C][C][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][N][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][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C32H56O20/c1-3-4-5-6-7-8-9-45-29-25(44)26(19(38)15(11-34)47-29)50-32-28(52-30-23(42)21(40)17(36)13(2)46-30)27(20(39)16(12-35)49-32)51-31-24(43)22(41)18(37)14(10-33)48-31/h3,13-44H,1,4-12H2,2H3/t13-,14+,15+,16+,17+,18-,19-,20-,21+,22-,23-,24+,25+,26-,27-,28+,29+,30-,31+,32-/m0/s1
Topological polar surface area: 317.0
XLogP: -3.4
The molecule is the hydrochloride salt of alosetron. It has a role as an antiemetic and a serotonergic antagonist. It contains an alosetron.
IUPAC name: hydron;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one;chloride
SMILES: Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O.Cl
SELFIES: [C][C][N][=C][NH1][C][=Ring1][Branch1][C][N][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][=C][=O].[Cl]
InChI: InChI=1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H
Topological polar surface area: 53.9
The molecule is an aconitate(3-) that is the conjugate base of trans-aconitic acid. It has a role as a fundamental metabolite. It is a conjugate base of a trans-aconitic acid.
IUPAC name: (E)-prop-1-ene-1,2,3-tricarboxylate
SMILES: O=C([O-])/C=C(\CC(=O)[O-])C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][Branch1][#Branch1][\C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+
Topological polar surface area: 120.0
XLogP: 1.0