introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-proline derivative.
IUPAC name: (2S)-N-naphthalen-2-ylpyrrolidine-2-carboxamide
SMILES: OC(=Nc1ccc2ccccc2c1)[C@@H]1CCCN1
SELFIES: [O][C][=Branch1][S][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@@H1][C][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C15H16N2O/c18-15(14-6-3-9-16-14)17-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14,16H,3,6,9H2,(H,17,18)/t14-/m0/s1
Topological polar surface area: 41.1
XLogP: 2.5
The molecule is a hydroperoxy fatty ester resulting from the formal condensation of the carboxy group of (5Z,7E,11Z,14Z)-9-hydroperoxy-20-hydroxyicosa-5,7,11,14-tetraenoic acid with methanol. It is a hydroperoxy fatty ester, a fatty acid methyl ester and an omega-hydroxy fatty ester.
IUPAC name: methyl (5Z,7E,11Z,14Z)-9-hydroperoxy-20-hydroxyicosa-5,7,11,14-tetraenoate
SMILES: COC(=O)CCC/C=C\C=C\C(C/C=C\C/C=C\CCCCCO)OO
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][=C][\C][Branch1][=N][C][/C][=C][\C][/C][=C][\C][C][C][C][C][O][O][O]
InChI: InChI=1S/C21H34O5/c1-25-21(23)18-14-10-7-9-13-17-20(26-24)16-12-8-5-3-2-4-6-11-15-19-22/h2-3,7-9,12-13,17,20,22,24H,4-6,10-11,14-16,18-19H2,1H3/b3-2-,9-7-,12-8-,17-13+
Topological polar surface area: 76.0
XLogP: 4.0
The molecule is conjugate acid of 2,4-diaminopentanoic acid having both nitrogens protonated and an anionic carboxy group. It is a conjugate acid of a 2,4-diaminopentanoic acid.
IUPAC name: 2,4-bis(azaniumyl)pentanoate
SMILES: CC([NH3+])CC(N)C(=O)O
SELFIES: [C][C][Branch1][C][NH3+1][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1
Topological polar surface area: 95.4
XLogP: -2.9
The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione substituted by 1H-indol-3-ylmethyl groups at positions 3 and 6 respectively. Isolated from Penicillium species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a Penicillium metabolite. It is a member of 2,5-diketopiperazines and an indole alkaloid.
IUPAC name: (3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILES: OC1=N[C@H](Cc2c[nH]c3ccccc23)C(O)=N[C@H]1Cc1c[nH]c2ccccc12
SELFIES: [O][C][=N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Ring1][P][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20+
Topological polar surface area: 89.8
XLogP: 2.9
The molecule is the hydrochloride salt of conivaptan. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2, and is used for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has a role as a vasopressin receptor antagonist. It contains a conivaptan.
IUPAC name: N-[4-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride
SMILES: Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2.Cl
SELFIES: [C][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C][C][Ring2][Ring2][Ring1].[Cl]
InChI: InChI=1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H
Topological polar surface area: 78.1
The molecule is a phosphatidylcholine 33:2 in which the 1- and 2-acyl groups are specified as pentadecanoyl and linoleoyl respectively. It derives from a pentadecanoic acid and a linoleic acid.
IUPAC name: [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h14,16,20-21,39H,6-13,15,17-19,22-38H2,1-5H3/b16-14-,21-20-/t39-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.4
The molecule is a hepoxilin anion that is the conjugate base of hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a hepoxilin A3.
IUPAC name: (5Z,9E)-8-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate
SMILES: CCCCC/C=C\C[C@@H]1O[C@H]1/C=C/C(O)C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][O][C@H1][Ring1][Ring1][/C][=C][/C][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1
Topological polar surface area: 72.9
XLogP: 4.7
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid.
IUPAC name: (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=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][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C34H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-33H2,1H3,(H,35,36)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 40.1
XLogP: 13.1
The molecule is a long-chain fatty alcohol that is (13Z)-docosene in which one of the terminal methyl hydrogens at position 1 is replaced by a hydroxy group It is a long-chain primary fatty alcohol and a fatty alcohol 22:1.
IUPAC name: (Z)-docos-13-en-1-ol
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCO
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h9-10,23H,2-8,11-22H2,1H3/b10-9-
Topological polar surface area: 20.2
XLogP: 9.6
The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-mimosine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-mimosine.
IUPAC name: (2S)-2-azaniumyl-3-(3-hydroxy-4-oxopyridin-1-yl)propanoate
SMILES: N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][N][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1
Topological polar surface area: 108.0
XLogP: -2.8
The molecule is a ruthenium coordination entity. It has a role as a ryanodine receptor modulator and a TRP channel blocker.
IUPAC name: azane;ruthenium(2+);hexachloride;dihydrate
SMILES: N.N.N.N.N.N.N.N.N.N.N.N.N.N.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ru+2].[Ru+2].[Ru+2]
SELFIES: [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[Cl-1].[Cl-1].[Cl-1].[Cl-1].[Cl-1].[Cl-1].[Ru+2].[Ru+2].[Ru+2]
InChI: InChI=1S/6ClH.14H3N.2H2O.3Ru/h6*1H;14*1H3;2*1H2;;;/q;;;;;;;;;;;;;;;;;;;;;;3*+2/p-6
Topological polar surface area: 16.0
The molecule is a tryptamine alkaloid that is tryptamine carrying an additional phosphoryloxy substituent at position 4. It has a role as a fungal metabolite and a hallucinogen. It is an organic phosphate, a tryptamine alkaloid and a primary amino compound. It derives from a tryptamine. It is a conjugate acid of a norbaeocystin(1-).
IUPAC name: [3-(2-aminoethyl)-1H-indol-4-yl] dihydrogen phosphate
SMILES: NCCc1c[nH]c2cccc(OP(=O)(O)O)c12
SELFIES: [N][C][C][C][=C][NH1][C][=C][C][=C][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring1][=C][Ring1][O]
InChI: InChI=1S/C10H13N2O4P/c11-5-4-7-6-12-8-2-1-3-9(10(7)8)16-17(13,14)15/h1-3,6,12H,4-5,11H2,(H2,13,14,15)
Topological polar surface area: 109.0
XLogP: -2.6
The molecule is an amino acid amide in which 2-[ethyl(propyl)amino]butanoic acid and 2,6-dimethylaniline have combined to form the amide bond. Used as a local anaesthetic (amide caine), it has rapid onset and long action properties, similar to bupivacaine, and is given by injection during surgical procedures and during labour and delivery. It has a role as a local anaesthetic.
IUPAC name: N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide
SMILES: CCCN(CC)C(CC)C(O)=Nc1c(C)cccc1C
SELFIES: [C][C][C][N][Branch1][Ring1][C][C][C][Branch1][Ring1][C][C][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)
Topological polar surface area: 32.299
XLogP: 3.7
The molecule is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by a cyano(indol-3-yl)methyl group. It is a S-conjugate, a dipeptide, a member of indoles and a nitrile. It derives from a L-cysteinylglycine and an indole-3-acetonitrile. It is a tautomer of a Cys(IAN)-Gly zwitterion.
IUPAC name: 2-[[(2R)-2-amino-3-[cyano(1H-indol-3-yl)methyl]sulfanylpropanoyl]amino]acetic acid
SMILES: N#CC(SC[C@H](N)C(O)=NCC(=O)O)c1c[nH]c2ccccc12
SELFIES: [N][#C][C][Branch2][Ring1][C][S][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C15H16N4O3S/c16-5-13(10-6-18-12-4-2-1-3-9(10)12)23-8-11(17)15(22)19-7-14(20)21/h1-4,6,11,13,18H,7-8,17H2,(H,19,22)(H,20,21)/t11-,13?/m0/s1
Topological polar surface area: 157.0
XLogP: -1.8
The molecule is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(d18:0/24:0).
IUPAC name: [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
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-1][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C54H106NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(58)55-41(42(57)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-68-72(66,67)71-53-50(64)48(62)47(61)49(63)52(53)70-54-51(65)46(60)45(59)43(39-56)69-54/h41-43,45-54,56-57,59-65H,3-40H2,1-2H3,(H,55,58)(H,66,67)/p-1/t41-,42+,43+,45+,46-,47+,48+,49-,50+,51-,52+,53+,54-/m0/s1
Topological polar surface area: 288.0
XLogP: 12.2
The molecule is a linolenate that is the conjugate base of alpha-linolenic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of an alpha-linolenic acid.
IUPAC name: (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-
Topological polar surface area: 40.1
XLogP: 6.5
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and an organic sulfide.
IUPAC name: 3,4-dimethoxy-5-methyl-6-(10-methylsulfanyldecyl)pyran-2-one
SMILES: COc1c(C)c(CCCCCCCCCCSC)oc(=O)c1OC
SELFIES: [C][O][C][C][Branch1][C][C][=C][Branch1][=N][C][C][C][C][C][C][C][C][C][C][S][C][O][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][O][C]
InChI: InChI=1S/C19H32O4S/c1-15-16(23-19(20)18(22-3)17(15)21-2)13-11-9-7-5-6-8-10-12-14-24-4/h5-14H2,1-4H3
Topological polar surface area: 70.1
XLogP: 5.3
The molecule is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by hydroxy and methyl groups respectively; the aglycone of 7-deoxyloganic acid. It has a role as a plant metabolite. It is an iridoid monoterpenoid, a cyclopentapyran and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 7-deoxyloganetate.
IUPAC name: (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILES: C[C@H]1CC[C@@H]2C(C(=O)O)=CO[C@@H](O)[C@@H]21
SELFIES: [C][C@H1][C][C][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][Ring1][=N]
InChI: InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/t5-,6+,8+,10+/m0/s1
Topological polar surface area: 66.8
XLogP: 1.2
The molecule is an organic cation obtained by protonation of the imidazole group of (S)-oxpoconazole. It is a conjugate acid of a (S)-oxpoconazole. It is an enantiomer of a (R)-oxpoconazole(1+).
IUPAC name: [(2S)-2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl]-imidazol-1-ylmethanone;hydron
SMILES: CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1cc[nH+]c1
SELFIES: [C][C][Branch1][C][C][C][O][C@@][Branch1][C][C][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][P][C][=Branch1][C][=O][N][C][=C][NH1+1][=C][Ring1][Branch1]
InChI: InChI=1S/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3/p+1/t19-/m0/s1
Topological polar surface area: 47.4
The molecule is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 7 and 8 and a farnesyl chain at position 2. It has a role as an antioxidant, an antineoplastic agent and a plant metabolite. It is a tocotrienol and a vitamin E.
IUPAC name: (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][C@][Branch1][C][C][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][O][Ring1][=C]
InChI: InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
Topological polar surface area: 29.5
XLogP: 8.9
The molecule is a member of the class of pyrazines that is pyrazine in which one of the hydrogens is replaced by an ethyl group. Found particularly in cereals and cereal products, it is present in baked or fried potato, bread, roasted peanuts, and cooked shrimp, as well as cocoa, coffee, and tea. It has a musty, nutty, buttery, peanut odor and a chocolate-peanut taste. It has a role as a fragrance, a flavouring agent and a Maillard reaction product.
IUPAC name: 2-ethylpyrazine
SMILES: CCc1cnccn1
SELFIES: [C][C][C][=C][N][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3
Topological polar surface area: 25.8
XLogP: 0.7
The molecule is a primary amino compound that is p-phenylenediamine in which one of the hydrogens attached to the benzene ring is replaced by a nitro group. It is a cosmetic hair dye intermediate that is used in permanent hair colouring products (diluted 1:1 with an oxidising agent prior to application). It is a C-nitro compound and a primary amino compound. It derives from a 1,4-phenylenediamine.
IUPAC name: 2-nitrobenzene-1,4-diamine
SMILES: Nc1ccc(N)c([N+](=O)[O-])c1
SELFIES: [N][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2
Topological polar surface area: 97.9
XLogP: 0.5
The molecule is a threonine derivative that is L-threonine in which one of the amino hydrogens is substituted by and adenyloxycarbonyl group It is a purine ribonucleoside 5'-monophosphate and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.
IUPAC name: (2S,3R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxycarbonylamino]-3-hydroxybutanoic acid
SMILES: C[C@@H](O)[C@H](N=C(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=N][N][=C][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][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1
Topological polar surface area: 262.0
XLogP: -3.7
The molecule is a glycosyloxyflavone that is apigenin substituted by a beta-L-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is a dihydroxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a beta-L-glucoside. It derives from an apigenin. It is an enantiomer of an apigenin 7-O-beta-D-glucoside.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12
SELFIES: [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][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][C][Branch1][C][O][=C][Ring2][Ring1][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m0/s1
Topological polar surface area: 166.0
XLogP: -0.1
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]nonadecanamide
SMILES: CCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C36H73NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-34(40)36(42)37-32(30-38)35(41)33(39)28-25-22-19-17-16-18-21-24-27-31(2)3/h31-35,38-41H,4-30H2,1-3H3,(H,37,42)/t32-,33+,34?,35-/m0/s1
Topological polar surface area: 110.0
XLogP: 12.3
The molecule is a cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has undergone oxidation so a to introduce a hydroxy group at the carbon bearing the two methyl groups. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol.
IUPAC name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(O)=N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
SELFIES: [C][/C][=C][/C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][=N][C]
InChI: InChI=1S/C62H111N11O13/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)43(29-34(3)4)54(78)66-48(37(9)10)60(84)69(20)44(30-35(5)6)53(77)63-40(14)52(76)64-41(15)56(80)71(22)46(32-62(16,17)86)59(83)70(21)45(31-36(7)8)58(82)72(23)49(38(11)12)61(85)73(50)24/h25,27,34-46,48-51,75,86H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1
Topological polar surface area: 299.0
XLogP: 6.1
The molecule is a secondary amino compound that is 1-phenyl-propan-2-amine in which one of the meta-hydrogens is substituted by trifluoromethyl, and one of the hydrogens attached to the nitrogen is substituted by an ethyl group. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine was used as the hydrochloride for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It is a secondary amino compound and a member of (trifluoromethyl)benzenes.
IUPAC name: N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILES: CCNC(C)Cc1cccc(C(F)(F)F)c1
SELFIES: [C][C][N][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
InChI: InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3
Topological polar surface area: 12.0
XLogP: 3.4