introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a deoxyhexose derivative that is 5-methylhexanal which has been substituted at position 4 by a methoxy group and at positions 2, 3, and 5 by hydroxy groups (the 2R,3S,4R stereoisomer). It derives from an aldehydo-L-lyxose.
IUPAC name: (2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal
SMILES: CO[C@H]([C@@H](O)[C@@H](O)C=O)C(C)(C)O
SELFIES: [C][O][C@H1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=O][C][Branch1][C][C][Branch1][C][C][O]
InChI: InChI=1S/C8H16O5/c1-8(2,12)7(13-3)6(11)5(10)4-9/h4-7,10-12H,1-3H3/t5-,6-,7+/m0/s1
Topological polar surface area: 87.0
XLogP: -1.7
The molecule is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dihexadecanoylphosphatidic acid; major species at pH 7.3.
IUPAC name: 2,3-di(hexadecanoyloxy)propyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-2
Topological polar surface area: 125.0
XLogP: 12.8
The molecule is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a secondary alcohol, a cembrane diterpenoid, a macrocycle and a tertiary alcohol.
IUPAC name: [(3aR,4R,6E,10E,13R,14R,15S,15aS)-4-acetyloxy-14,15-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,8,9,12,13,15,15a-octahydro-3aH-cyclotetradeca[b]furan-13-yl] acetate
SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/C[C@@H](OC(C)=O)[C@](C)(O)[C@H]2O
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C@H1][Ring1][=Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C24H34O8/c1-13-8-7-9-14(2)12-18(30-16(4)25)20-15(3)23(28)32-21(20)22(27)24(6,29)19(11-10-13)31-17(5)26/h9-10,18-22,27,29H,3,7-8,11-12H2,1-2,4-6H3/b13-10+,14-9+/t18-,19-,20-,21+,22+,24+/m1/s1
Topological polar surface area: 119.0
XLogP: 1.8
The molecule is an organic cation obtained by protonation of the exocyclic amino group of 5-aminomethyl-2-thiouridine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-aminomethyl-2-thiouridine.
IUPAC name: [1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylazanium
SMILES: [NH3+]Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)nc1O
SELFIES: [NH3+1][C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=S][N][=C][Ring1][S][O]
InChI: InChI=1S/C10H15N3O5S/c11-1-4-2-13(10(19)12-8(4)17)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,1,3,11H2,(H,12,17,19)/p+1/t5-,6-,7-,9-/m1/s1
Topological polar surface area: 162.0
XLogP: -2.3
The molecule is a thioacetic acid that is acetic acid in which the oxygen atom of the hydroxy group has been replaced by a sulfur atom. It is a tautomer of an ethanethioic O-acid.
IUPAC name: ethanethioic S-acid
SMILES: CC(=O)S
SELFIES: [C][C][=Branch1][C][=O][S]
InChI: InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)
Topological polar surface area: 18.1
XLogP: 0.3
The molecule is an organophosphate oxoanion that is the dianion of 1D-myo-inositol 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an inositol phosphate oxoanion, a myo-inositol phosphate(2-) and a monosaccharide 1-phosphate(2-). It is a conjugate base of a 1D-myo-inositol 1-phosphate.
IUPAC name: [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1?,2-,3+,4-,5-,6?/m1/s1
Topological polar surface area: 174.0
XLogP: -5.0
The molecule is the conjugate acid of 7-O-acetylsalutaridinol arising from protonation of the tertiary amino function. It is a conjugate acid of a 7-O-acetylsalutaridinol.
IUPAC name: [(1S,9R,12S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-yl] acetate
SMILES: COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c42)C3=C[C@@H]1OC(C)=O
SELFIES: [C][O][C][=C][C@][C][C][NH1+1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][Ring1][S][C][Ring1][P][=C][C@@H1][Ring2][Ring1][Branch1][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17+,21+/m1/s1
Topological polar surface area: 69.4
XLogP: 2.0
The molecule is a dipeptide derivative which is used which is in combination with dasabuvir sodium hydrate, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C virus nonstructural protein 5A inhibitor. It is a member of pyrrolidines, a carbamate ester, an aromatic amide and a dipeptide. It derives from a Val-Pro.
IUPAC name: methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES: COC(O)=N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N=C(O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
SELFIES: [C][O][C][Branch1][C][O][=N][C@H1][Branch2][Branch2][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][=Branch1][=Branch2][C@@H1][C][C][C@@H1][Branch2][Ring2][N][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][O][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][=C][C][Branch1][C][C][C]
InChI: InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1
Topological polar surface area: 179.0
XLogP: 7.9
The molecule is a lipid derived from phthiocerol, having a 4-hydroxyphenyl substituent at the 29-position. It has a role as an epitope. It is a triol, a lipid and a member of phenols. It derives from a hydride of a phthiocerol A.
IUPAC name: (3S,4R,9R,11S)-29-(4-hydroxyphenyl)-3-methoxy-4-methylnonacosane-9,11-diol
SMILES: CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1
SELFIES: [C][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][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][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C37H68O4/c1-4-37(41-3)32(2)23-21-22-26-36(40)31-35(39)25-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-33-27-29-34(38)30-28-33/h27-30,32,35-40H,4-26,31H2,1-3H3/t32-,35+,36-,37+/m1/s1
Topological polar surface area: 69.9
XLogP: 13.0
The molecule is an oxodicarboxylic acid that is glutaric acid which is substituted by oxo groups at positions 2 and 4. It is an oxo dicarboxylic acid and a beta-diketone.
IUPAC name: 2,4-dioxopentanedioic acid
SMILES: O=C(O)C(=O)CC(=O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1H2,(H,8,9)(H,10,11)
Topological polar surface area: 109.0
XLogP: -0.8
The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of mesitylene-2-sulphonic acid with the amino group of 2-(m-bromophenyl)ethylamine in which the nitrogen is substituted by a 4-[m-(methylsulfonyl)phenyl]benzyl group. It has a role as an antineoplastic agent, an apoptosis inducer and a liver X receptor inverse agonist. It is a sulfonamide, a sulfone and a member of bromobenzenes.
IUPAC name: N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide
SMILES: Cc1cc(C)c(S(=O)(=O)N(CCc2cccc(Br)c2)Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][Branch2][Branch1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C31H32BrNO4S2/c1-22-17-23(2)31(24(3)18-22)39(36,37)33(16-15-25-7-5-9-29(32)19-25)21-26-11-13-27(14-12-26)28-8-6-10-30(20-28)38(4,34)35/h5-14,17-20H,15-16,21H2,1-4H3
Topological polar surface area: 88.3
XLogP: 7.2
The molecule is a carbohydrazide that results from the formal condensation of the carboxy group of DL-serine with the primary amino group of 4-(hydrazinylmethyl)benzene-1,2,3-triol. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as its hydrochloride salt as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide has no antiparkinson actions when given alone. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug and a dopaminergic agent. It is a carbohydrazide, a member of catechols, a primary amino compound and a primary alcohol. It is a conjugate base of a benserazide(1+).
IUPAC name: 2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide
SMILES: NC(CO)C(O)=NNCc1ccc(O)c(O)c1O
SELFIES: [N][C][Branch1][Ring1][C][O][C][Branch1][C][O][=N][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O]
InChI: InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)
Topological polar surface area: 148.0
XLogP: -1.3
The molecule is a primary amino compound that is the N(tele)-methyl derivative of histamine. It has a role as a human metabolite and a mouse metabolite. It is a member of imidazoles and a primary amino compound. It derives from a histamine. It is a conjugate base of a N(tele)-methylhistaminium.
IUPAC name: 2-(1-methylimidazol-4-yl)ethanamine
SMILES: Cn1cnc(CCN)c1
SELFIES: [C][N][C][=N][C][Branch1][Ring2][C][C][N][=C][Ring1][Branch2]
InChI: InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3
Topological polar surface area: 43.8
XLogP: -0.6
The molecule is a propanone consisting of acetone having an amino group at the 1-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a methyl ketone and a member of propanones. It derives from an acetone. It is a conjugate base of an ammonioacetone.
IUPAC name: 1-aminopropan-2-one
SMILES: CC(=O)CN
SELFIES: [C][C][=Branch1][C][=O][C][N]
InChI: InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3
Topological polar surface area: 43.1
XLogP: -1.0
The molecule is a beta-amino-acid anion that is the conjugate base of isoglutamic acid, obtained by deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an isoglutamic acid.
IUPAC name: 3-azaniumylpentanedioate
SMILES: NC(CC(=O)[O-])CC(=O)O
SELFIES: [N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1
Topological polar surface area: 108.0
XLogP: -2.6
The molecule is a gamma-glutamylalanine obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of L-alanine. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a gamma-Glu-Ala(1-).
IUPAC name: (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
SMILES: C[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1
Topological polar surface area: 130.0
XLogP: -3.8
The molecule is a fluorocarbon that is decalin in which every hydrogen is replaced by fluorine. Capable of dissolving large quantities of oxygen, it has been used as the basis of an artificial blood substitute. It has a role as a blood substitute and a solvent. It derives from a hydride of a decalin.
IUPAC name: 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene
SMILES: FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F
SELFIES: [F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Ring1][#C][Branch1][C][F][C][Ring2][Ring1][=Branch2][Branch1][C][F][F]
InChI: InChI=1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16
Topological polar surface area: 0.0
XLogP: 5.6
The molecule is a phosphatidylethanolamine 34:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
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][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
Topological polar surface area: 139.0
XLogP: 12.6
The molecule is an alicyclic ketone which is 3-oxocyclopent-1-ene substituted by a formamido group at position 1 as well as vinyl and hydroxy groups at position 4. It is isolated from a marine derived fungus Myrothecium sp. and acts as an inhibitor of tyrosinase enzyme (EC 1.14.18.1). It has a role as a metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of formamides, a tertiary alcohol, an alicyclic ketone and a tertiary alpha-hydroxy ketone.
IUPAC name: N-[(4R)-4-ethenyl-4-hydroxy-3-oxocyclopenten-1-yl]formamide
SMILES: C=C[C@]1(O)CC(N=CO)=CC1=O
SELFIES: [C][=C][C@][Branch1][C][O][C][C][Branch1][Ring2][N][=C][O][=C][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C8H9NO3/c1-2-8(12)4-6(9-5-10)3-7(8)11/h2-3,5,12H,1,4H2,(H,9,10)/t8-/m0/s1
Topological polar surface area: 66.4
XLogP: -0.5
The molecule is a cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7. It has a role as a fungal metabolite. It derives from a cephalosporanic acid. It is a conjugate acid of a cephalosporin C(1-).
IUPAC name: (6R,7R)-3-(acetyloxymethyl)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1
SELFIES: [C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1
Topological polar surface area: 202.0
XLogP: -4.4
The molecule is a hydrochloride resulting from the formal reation of equimolar amount of LY-310762 with hydrogen chloride. A potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It contains a LY-310762(1+).
IUPAC name: 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,3-dimethylindol-2-one;hydrochloride
SMILES: CC1(C)C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21.Cl
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][N][C][C][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N].[Cl]
InChI: InChI=1S/C24H27FN2O2.ClH/c1-24(2)20-5-3-4-6-21(20)27(23(24)29)16-15-26-13-11-18(12-14-26)22(28)17-7-9-19(25)10-8-17;/h3-10,18H,11-16H2,1-2H3;1H
Topological polar surface area: 40.6
The molecule is a monocarboxylic acid that is 2-methylpropanoic acid substituted by a 4-(4-chlorobenzoyl)phenoxy group at position 2. It is a metabolite of the drug fenofibrate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a chlorobenzophenone, a monocarboxylic acid and an aromatic ketone.
IUPAC name: 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid
SMILES: CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][O][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
Topological polar surface area: 63.6
XLogP: 3.9
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 (2E,7Z,10Z,13Z,16Z)-docosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-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] (2E,7Z,10Z,13Z,16Z)-docosa-2,7,10,13,16-pentaenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC/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][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][/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/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4-7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.8
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 7,8-dihydroneopterin 2'-phosphate. It is a conjugate base of a 7,8-dihydroneopterin 2'-phosphate.
IUPAC name: [(1S,2R)-1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)-1,3-dihydroxypropan-2-yl] phosphate
SMILES: N=c1nc([O-])c2c([nH]1)NCC([C@H](O)[C@@H](CO)OP(=O)([O-])O)=N2
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][=N][Ring1][P]
InChI: InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(2-15)21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1
Topological polar surface area: 205.0
XLogP: -4.5
The molecule is a monohydroxybenzoic acid that is p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring. It has a role as a marine xenobiotic metabolite. It is a monohydroxybenzoic acid and a dibromobenzene. It derives from a benzoic acid and a 2,6-dibromophenol. It is a conjugate acid of a 3,5-dibromo-4-hydroxybenzoate and a 3,5-dibromo-4-oxidobenzoate(2-).
IUPAC name: 3,5-dibromo-4-hydroxybenzoic acid
SMILES: O=C(O)c1cc(Br)c(O)c(Br)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
Topological polar surface area: 57.5
XLogP: 3.3
The molecule is a 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has R configuration. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antibacterial drug. It is an enantiomer of a (S)-iclaprim.
IUPAC name: 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine
SMILES: COc1cc(Cc2c[nH]c(=N)[nH]c2=N)c2c(c1OC)O[C@H](C1CC1)C=C2
SELFIES: [C][O][C][=C][C][Branch1][=C][C][C][=C][NH1][C][=Branch1][C][=N][NH1][C][Ring1][#Branch1][=N][=C][C][=Branch1][=Branch1][=C][Ring1][#C][O][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][N]
InChI: InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1
Topological polar surface area: 106.0
XLogP: 2.5
The molecule is an alpha-amino-acid cation that is the conjugate acid of 4-chloro-L-lysine zwitterion; major species at pH 7.3. It is a conjugate acid of a 4-chloro-L-lysine zwitterion.
IUPAC name: (2S)-2,6-bis(azaniumyl)-4-chlorohexanoate
SMILES: N[C@@H](CC(Cl)CC[NH3+])C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch2][C][C][Branch1][C][Cl][C][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13ClN2O2/c7-4(1-2-8)3-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/p+1/t4?,5-/m0/s1
Topological polar surface area: 95.4
XLogP: -2.3
The molecule is a dehydrovomifoliol that has S-configuration at the chiral centre. It has a role as a plant metabolite. It is an enantiomer of a (6R)-dehydrovomifoliol.
IUPAC name: (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
SMILES: CC(=O)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C
SELFIES: [C][C][=Branch1][C][=O][/C][=C][/C@@][Branch1][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][C][Ring1][=Branch2][Branch1][C][C][C]
InChI: InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1
Topological polar surface area: 54.4
XLogP: 0.5