introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residu joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from an alpha-D-GalpNAc-(1->3)-beta-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
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](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][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][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][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)40-19-15(32)10(5-27)38-22(17(19)34)39-18-12(24-7(2)29)20(35)36-9(4-26)14(18)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17-,18-,19+,20-,21-,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -5.8
The molecule is pyridine substituted at C-2 by a sulfanyl group. It has a role as a fluorescence quencher and an allergen. It is a member of pyridines and an aryl thiol.
IUPAC name: 1H-pyridine-2-thione
SMILES: Sc1ccccn1
SELFIES: [S][C][=C][C][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
Topological polar surface area: 44.1
XLogP: -0.1
The molecule is a fatty acid derivative consisting of valeric acid substituted at C-5 with an N-(1-phenylcyclohexyl)amino group. It has a role as a metabolite. It is a fatty acid derivative and a secondary amino compound. It derives from a valeric acid.
IUPAC name: 5-[(1-phenylcyclohexyl)amino]pentanoic acid
SMILES: O=C(O)CCCCNC1(c2ccccc2)CCCCC1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N]
InChI: InChI=1S/C17H25NO2/c19-16(20)11-5-8-14-18-17(12-6-2-7-13-17)15-9-3-1-4-10-15/h1,3-4,9-10,18H,2,5-8,11-14H2,(H,19,20)
Topological polar surface area: 49.3
XLogP: 0.8
The molecule is an androstanoid with a 5beta-configuration formed by reduction across the C4-C5 double bond of epitestosterone. It has a role as a human xenobiotic metabolite. It is a 17alpha-hydroxy steroid, an androstanoid and a 3-oxo-5beta-steroid.
IUPAC name: (5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18+,19+/m1/s1
Topological polar surface area: 37.3
XLogP: 3.7
The molecule is a dipeptide formed from L-proline and L-serine residues. It has a role as a metabolite. It derives from a L-proline and a L-serine.
IUPAC name: (2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
SMILES: O=C(O)[C@H](CO)N=C(O)[C@@H]1CCCN1
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C8H14N2O4/c11-4-6(8(13)14)10-7(12)5-2-1-3-9-5/h5-6,9,11H,1-4H2,(H,10,12)(H,13,14)/t5-,6-/m0/s1
Topological polar surface area: 98.7
XLogP: -4.8
The molecule is a hydrate that is the heptahydrate form of zinc sulfate. It is a hydrate and a metal sulfate. It contains a zinc sulfate.
IUPAC name: zinc;sulfate;heptahydrate
SMILES: O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Zn+2]
SELFIES: [O].[O].[O].[O].[O].[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Zn+2]
InChI: InChI=1S/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2
Topological polar surface area: 95.6
The molecule is the tetrahydrate of the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent. It is a hydrate and a one-carbon compound. It contains a clodronic acid disodium salt.
IUPAC name: disodium;[dichloro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;tetrahydrate
SMILES: O.O.O.O.O=P([O-])([O-])C(Cl)(Cl)P(=O)(O)O.[Na+].[Na+]
SELFIES: [O].[O].[O].[O].[O][=P][Branch1][C][O-1][Branch1][C][O-1][C][Branch1][C][Cl][Branch1][C][Cl][P][=Branch1][C][=O][Branch1][C][O][O].[Na+1].[Na+1]
InChI: InChI=1S/CH4Cl2O6P2.2Na.4H2O/c2-1(3,10(4,5)6)11(7,8)9;;;;;;/h(H2,4,5,6)(H2,7,8,9);;;4*1H2/q;2*+1;;;;/p-2
Topological polar surface area: 125.0
The molecule is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of another glutamic acid. It has a role as a human metabolite. It derives from a L-glutamic acid. It is a conjugate acid of a gamma-Glu-Glu(2-).
IUPAC name: (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: N[C@@H](CCC(O)=N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1
Topological polar surface area: 167.0
XLogP: -4.3
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as oleoyl. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) and a phosphatidylglycerol 36:2(1-). It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
IUPAC name: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-dihydroxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
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][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40+/m0/s1
Topological polar surface area: 152.0
XLogP: 12.4
The molecule is a diamminedichloroplatinum compound in which the two ammine ligands and two chloro ligands are oriented in a cis planar configuration around the central platinum ion. An anticancer drug that interacts with, and forms cross-links between, DNA and proteins, it is used as a neoplasm inhibitor to treat solid tumours, primarily of the testis and ovary. Commonly but incorrectly described as an alkylating agent due to its mechanism of action (but it lacks alkyl groups). It has a role as an antineoplastic agent, a photosensitizing agent, a cross-linking reagent, a genotoxin, a nephrotoxin and a mutagen.
IUPAC name: azane;dichloroplatinum(2+)
SMILES: N.N.[Cl-].[Cl-].[Pt+4]
SELFIES: [N].[N].[Cl-1].[Cl-1].[Pt+4]
InChI: InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+4/p-2
Topological polar surface area: 2.0
The molecule is a citronellic acid that has (S)-configuration. It is a conjugate acid of a (S)-citronellate. It is an enantiomer of a (R)-citronellic acid.
IUPAC name: (3S)-3,7-dimethyloct-6-enoic acid
SMILES: CC(C)=CCC[C@H](C)CC(=O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/t9-/m0/s1
Topological polar surface area: 37.3
XLogP: 3.0
The molecule is a prostaglandins I. It derives from a prostaglandin I2. It is a conjugate acid of a 15-dehydro-prostaglandin I2(1-).
IUPAC name: (5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
SMILES: CCCCCC(=O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][/C][=C][/C@@H1][C@H1][C][/C][=Branch1][#Branch2][=C][/C][C][C][C][=Branch1][C][=O][O][O][C@H1][Ring1][N][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1
Topological polar surface area: 83.8
XLogP: 2.8
The molecule is a keto-D-gluconate that is the conjugate base of 2-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a keto-D-gluconate. It derives from a D-gluconate. It is a conjugate base of a 2-dehydro-D-gluconic acid.
IUPAC name: (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
SMILES: O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3-,4+/m1/s1
Topological polar surface area: 138.0
XLogP: -2.2
The molecule is a member of the class of benzoic acids that is 2-hydroxy-3-methyl-5-[(2-sulfophenyl)methyl]benzoic acid in which both of the benzylic hydrogens are replaced by a 3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene group. The trisodium salt is the biological stain 'chromoxane cyanin R'. It has a role as a histological dye. It is a monohydroxybenzoic acid, an arenesulfonic acid and a member of quinomethanes. It is a conjugate acid of a chromoxane cyanin R(3-).
IUPAC name: 5-[(Z)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
SMILES: CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
SELFIES: [C][C][=C][/C][=Branch2][Ring2][#Branch2][=C][Branch2][Ring1][=Branch1][\C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][#C][=O]
InChI: InChI=1S/C23H18O9S/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)/b19-14-
Topological polar surface area: 175.0
XLogP: 4.1
The molecule is an aldehyde that is propanal substituted by an acetoxy group at position 2. It has a role as a metabolite. It is an aldehyde and an acetate ester.
IUPAC name: 1-oxopropan-2-yl acetate
SMILES: CC(=O)OC(C)C=O
SELFIES: [C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=O]
InChI: InChI=1S/C5H8O3/c1-4(3-6)8-5(2)7/h3-4H,1-2H3
Topological polar surface area: 43.4
XLogP: 0.0
The molecule is the amide resulting from formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-amine. It has been used (as its monohydrate or as its tartrate) for the treatment of gastro-oesophageal reflux disease and for non-ulcer dyspepsia, but its propensity to cause cardiac arrhythmias resulted in its complete withdrawal from many countries, including the U.K., and restrictions on its use elsewhere. It has a role as a serotonergic agonist, an anti-ulcer drug and a gastrointestinal drug. It is a member of piperidines, a member of benzamides, a member of monochlorobenzenes, a substituted aniline, an organofluorine compound and an aromatic ether.
IUPAC name: 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
SMILES: COc1cc(N)c(Cl)cc1C(O)=N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC
SELFIES: [C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Branch1][C][O][=N][C@@H1][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][P][O][C]
InChI: InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1
Topological polar surface area: 86.0
XLogP: 3.4
The molecule is a thromboxane anion that is the conjugate base of 19-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion and a thromboxane anion. It derives from a carbocyclic thromboxane A2(1-). It is a conjugate base of a 19-hydroxycarbocyclic thromboxane A2.
IUPAC name: (Z)-7-[(3R,4S)-3-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2-oxabicyclo[3.1.1]heptan-4-yl]hept-5-enoate
SMILES: CC(O)CCC[C@H](O)/C=C/[C@H]1OC2CC(C2)[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C21H34O5/c1-15(22)7-6-8-17(23)11-12-20-19(16-13-18(14-16)26-20)9-4-2-3-5-10-21(24)25/h2,4,11-12,15-20,22-23H,3,5-10,13-14H2,1H3,(H,24,25)/p-1/b4-2-,12-11+/t15?,16?,17-,18?,19-,20+/m0/s1
Topological polar surface area: 89.8
XLogP: 3.2
The molecule is an N-acylglycine in which the acyl group is specified as tetracosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoylglycinate.
IUPAC name: 2-(tetracosanoylamino)acetic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=NCC(=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][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(28)27-24-26(29)30/h2-24H2,1H3,(H,27,28)(H,29,30)
Topological polar surface area: 66.4
XLogP: 10.8
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2, 5 and 8, methoxy group at position 1 and a 2-methylbut-3-en-2-yl group at position 4. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of xanthones, a polyphenol and an aromatic ether.
IUPAC name: 2,5,8-trihydroxy-1-methoxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one
SMILES: C=CC(C)(C)c1cc(O)c(OC)c2c(=O)c3c(O)ccc(O)c3oc12
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring2][Ring1][Ring2][=Ring1][=N]
InChI: InChI=1S/C19H18O6/c1-5-19(2,3)9-8-12(22)17(24-4)14-15(23)13-10(20)6-7-11(21)18(13)25-16(9)14/h5-8,20-22H,1H2,2-4H3
Topological polar surface area: 96.2
XLogP: 4.4
The molecule is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It derives from a (R)-2-hydroxylignoceric acid. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-).
IUPAC name: [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)N=C(O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1
Topological polar surface area: 221.0
XLogP: 14.5
The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-D-glucosamine and a N-acetyl-alpha-D-galactosamine.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2N=C(C)O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16-/m1/s1
Topological polar surface area: 207.0
XLogP: -4.2
The molecule is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of chenodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and an O-acyl carbohydrate. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholic acid 24-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-6-[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@H](CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Topological polar surface area: 174.0
XLogP: 3.4
The molecule is a ribonucleoside triphosphate oxoanion that is the trianion of adenosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an ATP and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate. It is a conjugate acid of an ATP(4-).
IUPAC name: [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 288.0
XLogP: -6.0
The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose resicues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-D-galactosamine.
IUPAC name: N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][C][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][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)9(19)6(25-13(7)23)3-24-14-12(22)11(21)8(18)5(2-16)26-14/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8+,9+,10-,11+,12-,13?,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7
The molecule is a 1,2-thiazole that is 1,2-thiazol-3(2H)-one substituted by chloro groups at positions 4 and 5 and an octyl group at position 2. It is used as a fungicide. It has a role as an environmental contaminant, a xenobiotic and a fungicide. It is an organochlorine compound and a member of 1,2-thiazoles.
IUPAC name: 4,5-dichloro-2-octyl-1,2-thiazol-3-one
SMILES: CCCCCCCCn1sc(Cl)c(Cl)c1=O
SELFIES: [C][C][C][C][C][C][C][C][N][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
Topological polar surface area: 45.6
XLogP: 5.1
The molecule is a monocarboxylic acid anion that is the conjugate base of 19-(4-hydroxyphenyl)nonadecanoic acid; major species at pH 7.3. It is a conjugate base of a 19-(4-hydroxyphenyl)nonadecanoic acid.
IUPAC name: 19-(4-hydroxyphenyl)nonadecanoate
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCc1ccc([O-])cc1
SELFIES: [O][=C][Branch1][C][O][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-1][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C25H42O3/c26-24-21-19-23(20-22-24)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(27)28/h19-22,26H,1-18H2,(H,27,28)/p-1
Topological polar surface area: 60.4
XLogP: 10.3
The molecule is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A15(2-) (diacid form).
IUPAC name: (1R,2S,3S,4R,8R,9R,12R)-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(CO)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@][Branch1][Ring1][C][O][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1
Topological polar surface area: 94.8
XLogP: 2.5