introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a disaccharide derivative that is adxanthromycin A in which the galactosyl moiety has an additional alpha-D-galactosyl residue attached at position 4. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic peroxide, a member of anthracenes, a dicarboxylic acid, a member of phenols, a glycoside and a disaccharide derivative.
IUPAC name: (10S)-10-[(9S)-3-carboxy-2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid
SMILES: Cc1ccc2c(c1O)C(=O)c1c(cc(O)c(C(=O)O)c1C)[C@]2(C)OO[C@@]1(C)c2cc(O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c(C(=O)O)c(C)c2C(=O)c2c1ccc(C)c2O
SELFIES: [C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][C@][Ring2][Ring1][C][Branch1][C][C][O][O][C@@][Branch1][C][C][C][=C][C][Branch2][Ring2][#Branch2][O][C@H1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][P][C][=Branch1][C][=O][C][=C][Ring2][Ring2][#Branch1][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C48H50O22/c1-15-7-9-19-31(33(15)52)36(55)27-17(3)29(43(61)62)23(51)11-21(27)47(19,5)69-70-48(6)20-10-8-16(2)34(53)32(20)37(56)28-18(4)30(44(63)64)24(12-22(28)48)65-45-41(60)39(58)42(26(14-50)67-45)68-46-40(59)38(57)35(54)25(13-49)66-46/h7-12,25-26,35,38-42,45-46,49-54,57-60H,13-14H2,1-6H3,(H,61,62)(H,63,64)/t25-,26-,35+,38+,39-,40-,41-,42+,45+,46-,47-,48-/m1/s1
Topological polar surface area: 366.0
XLogP: 2.7
The molecule is a 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the sterocenters at positions 4a, 10 and 10a have S-configuration. It is a prodrug of dextrorphan and used as an antitussive drug for suppressing cough. It has a role as a NMDA receptor antagonist, a neurotoxin, a xenobiotic, an environmental contaminant, an antitussive, a prodrug and a oneirogen. It derives from a dextrorphan. It is an enantiomer of a levomethorphan.
IUPAC name: (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILES: COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][Ring2][C][Ring1][O][N][Branch1][C][C][C][C][Ring1][N]
InChI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
Topological polar surface area: 12.5
XLogP: 3.4
The molecule is a short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pivalic acid. It has a role as a rat metabolite and a xenobiotic metabolite. It is a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a pivalic acid. It is a conjugate acid of a pivaloyl-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] 2,2-dimethylpropanethioate
SMILES: CC(C)(C)C(=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][Branch1][C][C][Branch1][C][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/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 389.0
XLogP: -4.2
The molecule is an apo carotenoid diterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8- and 8'-positions. It is an enal, a dialdehyde and an apo carotenoid diterpenoid.
IUPAC name: (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedial
SMILES: C/C(C=O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C=O
SELFIES: [C][/C][Branch1][Ring1][C][=O][=C][\C][=C][\C][Branch1][C][C][=C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][/C][C][=O]
InChI: InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+
Topological polar surface area: 34.1
XLogP: 5.3
The molecule is the hydrochloride salt of dipivefrin. It is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension. It has a role as an adrenergic agonist, a sympathomimetic agent and an antiglaucoma drug. It contains a dipivefrin(1+).
IUPAC name: [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride
SMILES: CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl
SELFIES: [C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2].[Cl]
InChI: InChI=1S/C19H29NO5.ClH/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;/h8-10,13,20-21H,11H2,1-7H3;1H
Topological polar surface area: 84.9
The molecule is a pyrrolizine alkaloid that is erucifoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a primary alcohol, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from an erucifoline.
IUPAC name: (5R,7S,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-15-oxido-3,6,11-trioxa-15-azoniatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione
SMILES: C/C=C1/C[C@@]2(CO)O[C@@]2(C)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23
SELFIES: [C][/C][=C][/C][C@@][Branch1][Ring1][C][O][O][C@@][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][N+1][Branch1][C][O-1][C][C][C@@H1][Branch1][#Branch1][O][C][Ring2][Ring1][=Branch1][=O][C@@H1][Ring1][N][Ring1][=Branch2]
InChI: InChI=1S/C18H23NO7/c1-3-11-8-18(10-20)17(2,26-18)16(22)24-9-12-4-6-19(23)7-5-13(14(12)19)25-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18+,19?/m1/s1
Topological polar surface area: 103.0
XLogP: -0.8
The molecule is an aminotrisaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-beta-D-glucopyranosyl and alpha-L-fucopyranosyl residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
IUPAC name: N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4S,5S,6R)-4,5,6-trihydroxy-2-methyloxan-3-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](O)O[C@H]2C)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
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Ring2][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][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]
InChI: InChI=1S/C20H35NO15/c1-5-16(13(28)14(29)18(31)32-5)35-19-9(21-6(2)24)17(11(26)8(4-23)33-19)36-20-15(30)12(27)10(25)7(3-22)34-20/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 dihydroxyflavone that is chrysin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.
IUPAC name: 5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one
SMILES: CC(C)=CCc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring2][Ring1][C][O]
InChI: InChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10-11,21,23H,9H2,1-2H3
Topological polar surface area: 66.8
XLogP: 4.0
The molecule is a sesquiterpene that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene which is substituted at positions 1, 4 and 7 respetively by isopropyl, methylene and methyl groups (the 1S,4aS,8aR-diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a member of octahydronaphthalenes.
IUPAC name: (1S,4aS,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
SMILES: C=C1CC[C@@H](C(C)C)[C@@H]2C=C(C)CC[C@H]12
SELFIES: [C][=C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][C][=C][Branch1][C][C][C][C][C@H1][Ring1][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1
Topological polar surface area: 0.0
XLogP: 4.3
The molecule is an ommochrome that consists of a pyrido[3,2-a]phenoxazine ring system bearing hydroxy, carboxy, oxo and 3-amino-3-carboxypropanoyl substituents at positions 1, 3, 5 and 11 respectively. The parent of the class of xanthommatins. It is a conjugate acid of a xanthommatin(1-).
IUPAC name: 11-(3-amino-3-carboxypropanoyl)-1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid
SMILES: NC(CC(=O)c1cccc2oc3cc(=O)c4nc(C(=O)O)cc(O)c4c-3nc12)C(=O)O
SELFIES: [N][C][Branch2][Ring2][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][O][C][=C][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring1][#Branch2][C][Ring1][#C][=N][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)
Topological polar surface area: 185.0
XLogP: -2.7
The molecule is a tetrapeptide composed of L-arginine, L-lysine, L-cysteine, and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-lysine, a L-cysteine and a glycine.
IUPAC name: 2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
SMILES: N=C(N)NCCC[C@H](N)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CS)C(O)=NCC(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H34N8O5S/c18-6-2-1-5-11(24-14(28)10(19)4-3-7-22-17(20)21)16(30)25-12(9-31)15(29)23-8-13(26)27/h10-12,31H,1-9,18-19H2,(H,23,29)(H,24,28)(H,25,30)(H,26,27)(H4,20,21,22)/t10-,11-,12-/m0/s1
Topological polar surface area: 242.0
XLogP: -5.7
The molecule is a sulfonamide in which the nitrogen of 4-sulfamoylbenzoic acid is substituted with two propyl groups. It has a role as a uricosuric drug. It is a sulfonamide and a member of benzoic acids.
IUPAC name: 4-(dipropylsulfamoyl)benzoic acid
SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
SELFIES: [C][C][C][N][Branch1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
Topological polar surface area: 83.1
XLogP: 3.2
The molecule is a hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 2'. It has a role as an anti-inflammatory agent. It derives from a daidzein. It is a conjugate acid of a 2'-hydroxydaidzein(1-).
IUPAC name: 3-(2,4-dihydroxyphenyl)-7-hydroxychromen-4-one
SMILES: O=c1c(-c2ccc(O)cc2O)coc2cc(O)ccc12
SELFIES: [O][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1]
InChI: InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H
Topological polar surface area: 87.0
XLogP: 2.1
The molecule is an enolate resulting from the deprotonation of the hydroxy group of the enol moiety of TAN-1612. It is a conjugate base of a TAN-1612.
IUPAC name: 2-acetyl-4a,10,11,12a-tetrahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate
SMILES: COc1cc([O-])c2c(O)c3c(cc2c1)CC1(O)CC(=O)C(C(C)=O)=C(O)C1(O)C3=O
SELFIES: [C][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][C][=Branch1][Branch2][=C][C][Ring1][#Branch1][=C][Ring1][N][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][O][C][Ring1][N][Branch1][C][O][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23,25-26,28-29H,6-7H2,1-2H3/p-1
Topological polar surface area: 164.0
XLogP: 1.1
The molecule is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the R-enantiomer). It is a 2-oxo monocarboxylic acid, a dihydroxy monocarboxylic acid, a ketoaldonic acid and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (R)-3,4-dihydroxy-2-oxobutanoate. It is an enantiomer of a (S)-3,4-dihydroxy-2-oxobutanoic acid.
IUPAC name: (3R)-3,4-dihydroxy-2-oxobutanoic acid
SMILES: O=C(O)C(=O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h2,5-6H,1H2,(H,8,9)/t2-/m1/s1
Topological polar surface area: 94.8
XLogP: -1.6
The molecule is a bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae. It has a role as a fumigant, a carcinogenic agent, a marine metabolite, an algal metabolite, a mouse metabolite and a mutagen. It is a bromohydrocarbon and a bromoalkane.
IUPAC name: 1,2-dibromoethane
SMILES: BrCCBr
SELFIES: [Br][C][C][Br]
InChI: InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2
Topological polar surface area: 0.0
XLogP: 2.0
The molecule is a member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is an aromatic ether, a disaccharide derivative, a polyphenol, a secondary alcohol, a polyketide, a pradimicin and a L-alanine derivative. It derives from a D-alanine.
IUPAC name: (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-amino-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
SMILES: COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(O)=N[C@H](C)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch2][#Branch1][Branch1][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][O][C][=C][Branch1][C][C][C][Branch1][#C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][=C][Ring1][#C][O][C@H1][Branch2][Ring2][Ring2][O][C@@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Ring2][Ring1][C][O][C@H1][Ring2][Ring2][#Branch2][O][C][Ring2][Branch1][Ring2][=O]
InChI: InChI=1S/C39H42N2O18/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-51H,9,40H2,1-4H3,(H,41,52)(H,53,54)/t11-,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1
Topological polar surface area: 335.0
XLogP: -2.4
The molecule is a docosanoid anion that is the conjugate base of (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid.
IUPAC name: (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosa-7,10,12,16,19-pentaenoate
SMILES: CC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCCCC(=O)[O-])OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][Branch2][Ring1][C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10,12-13,15-16,19,21,25H,2,5,8-9,11,14,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,15-12-,19-16+
Topological polar surface area: 69.6
XLogP: 6.3
The molecule is a hydrochloride obtained by reaction of lorcaserin with one equivalent of hydrochloric acid. Used as an anti-obesity drug. It has a role as a serotonergic agonist and an appetite depressant. It contains a lorcaserin(1+).
IUPAC name: (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILES: C[C@H]1CNCCc2ccc(Cl)cc21.Cl
SELFIES: [C][C@H1][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N].[Cl]
InChI: InChI=1S/C11H14ClN.ClH/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;/h2-3,6,8,13H,4-5,7H2,1H3;1H/t8-;/m0./s1
Topological polar surface area: 12.0
The molecule is a glycosylarabinose consisting of beta-D-galactopyranose and L-arabinofuranose joined in sequence by a (1->3) glycosidic bond. It derives from a L-arabinofuranose and a beta-D-galactose.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(2S,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@@H]1OC(O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [O][C][C@@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][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]
InChI: InChI=1S/C11H20O10/c12-1-3-5(14)6(15)7(16)11(20-3)21-9-4(2-13)19-10(18)8(9)17/h3-18H,1-2H2/t3-,4+,5+,6+,7-,8-,9+,10?,11+/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is the (R)-enantiomer of laudanine It derives from a (R)-norlaudanosoline. It is a conjugate base of a (R)-laudanine(1+). It is an enantiomer of a (S)-laudanine.
IUPAC name: 5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenol
SMILES: COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C@@H1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N][Ring1][=C][C][C][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m1/s1
Topological polar surface area: 51.2
XLogP: 3.3
The molecule is a branched amino pentasaccharide consisting of beta-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the galactosyl residue at the non-reducing end has alpha-sialyl and N-acetyl-beta-D-glucosaminyl residues attached via glycosidic linkages at positions 3 and 4 respectively. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Branch2][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][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][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring2][N][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][=Branch1][Branch1][O]
InChI: InChI=1S/C41H68N4O29/c1-11(51)42-21-15(55)5-41(40(64)65,73-34(21)25(57)16(56)6-46)74-35-30(62)39(69-20(10-50)32(35)71-37-22(43-12(2)52)28(60)26(58)17(7-47)67-37)70-31-19(9-49)68-38(23(29(31)61)44-13(3)53)72-33-24(45-14(4)54)36(63)66-18(8-48)27(33)59/h15-39,46-50,55-63H,5-10H2,1-4H3,(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,64,65)/t15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32-,33+,34+,35+,36-,37-,38-,39-,41-/m0/s1
Topological polar surface area: 520.0
XLogP: -10.9
The molecule is the conjugate base of testolic acid; major species at pH 7.3. It is a conjugate base of a testolic acid.
IUPAC name: 3-[(1S,2S,4aS,4bR,10aR)-2-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]propanoate
SMILES: C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]1CCC(=O)[O-]
SELFIES: [C][C@][Branch1][C][O][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1
Topological polar surface area: 77.4
XLogP: 2.7
The molecule is a fatty acid-taurine conjugate derived from oleic acid. It has a role as a human blood serum metabolite, an apoptosis inducer and an antineoplastic agent. It derives from an oleic acid. It is a conjugate acid of a N-oleoyltaurine(1-).
IUPAC name: 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
SMILES: CCCCCCCC/C=C\CCCCCCCC(O)=NCCS(=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][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b10-9-
Topological polar surface area: 91.8
XLogP: 5.9