introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of pterocarpans carrying two hydroxy substituents at positions 6a and 9 as well as prenyl and methoxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.
IUPAC name: (6aS,11aS)-3-methoxy-2-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-6a,9-diol
SMILES: COc1cc2c(cc1CC=C(C)C)[C@@H]1Oc3cc(O)ccc3[C@]1(O)CO2
SELFIES: [C][O][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][C][C][=C][Branch1][C][C][C][C@@H1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@][Ring1][#Branch2][Branch1][C][O][C][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3/t20-,21+/m0/s1
Topological polar surface area: 68.2
XLogP: 3.5
The molecule is a cyclopentapyran that is 7-deoxyloganin with a methyl and hydrogen replaced by hydroxy and hydroxymethyl groups at position 7. It has a role as a metabolite. It is a beta-D-glucoside, a cyclopentapyran, an enoate ester, a monosaccharide derivative, a methyl ester and a tertiary alcohol. It derives from a 7-deoxyloganin.
IUPAC name: methyl (1R,4aR,7R,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILES: COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1C=C[C@]2(O)CO
SELFIES: [C][O][C][=Branch1][C][=O][C][=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][C@H1][Ring2][Ring1][C][C][=C][C@][Ring1][Branch1][Branch1][C][O][C][O]
InChI: InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9+,10-,11+,12-,13+,15+,16-,17-/m0/s1
Topological polar surface area: 175.0
XLogP: -2.8
The molecule is an S-ethylhomocysteine that has S-configuration at the chiral centre. It has a role as an antimetabolite and a carcinogenic agent. It is an enantiomer of a D-ethionine.
IUPAC name: (2S)-2-amino-4-ethylsulfanylbutanoic acid
SMILES: CCSCC[C@H](N)C(=O)O
SELFIES: [C][C][S][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
Topological polar surface area: 88.6
XLogP: -1.5
The molecule is a phenylenediamine in which the amino functions are at positions 1 and 4 of the benzene nucleus. It has a role as a hapten, a dye, a reagent and an allergen.
IUPAC name: benzene-1,4-diamine
SMILES: Nc1ccc(N)cc1
SELFIES: [N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
Topological polar surface area: 52.0
XLogP: -0.3
The molecule is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxytetradecanedioic acid. It derives from a tetradecanedioic acid. It is a conjugate acid of a (3S)-hydroxytetradecanedioyl-CoA(5-).
IUPAC name: (12S)-14-[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]ethylsulfanyl]-12-hydroxy-14-oxotetradecanoic acid
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C[C@@H](O)CCCCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C35H60N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-23,28-30,34,43,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/t22-,23+,28+,29+,30-,34+/m0/s1
Topological polar surface area: 447.0
XLogP: -2.5
The molecule is a sulfinyl halide in which both of the halide atoms are chorines. It is a sulfinyl halide and a chlorine molecular entity.
IUPAC name: thionyl dichloride
SMILES: O=S(Cl)Cl
SELFIES: [O][=S][Branch1][C][Cl][Cl]
InChI: InChI=1S/Cl2OS/c1-4(2)3
Topological polar surface area: 36.3
XLogP: 1.5
The molecule is a bis(azo) compound that is naphthalene-2,7-disulfonic acid in which the hydrogens at positions 3, 4, 5, and 6 are replaced by (p-nitrophenyl)azo, amino, hydroxy, and phenylazo groups, respectively. A biological stain, it can be used interchangeably with its disodium salt, Amido Black 10B. It has a role as a histological dye. It is a bis(azo) compound, a C-nitro compound, a member of naphthols and an aminonaphthalenesulfonic acid. It is a conjugate acid of a 4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate.
IUPAC name: 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
SMILES: Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12
SELFIES: [N][C][=C][Branch2][Ring1][C][N][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring2][=Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)
Topological polar surface area: 267.0
XLogP: 3.6
The molecule is an alpha-amino acid ester obtained by formal condensation of the carboxy group of N(alpha)-acetyl-L-lysine with the hydroxy group of methanol. It is a L-lysine derivative, an alpha-amino acid ester, a member of acetamides, a methyl ester and a primary amino compound. It is a conjugate base of a N(alpha)-acetyl-L-lysine methyl ester(1+).
IUPAC name: methyl (2S)-2-acetamido-6-aminohexanoate
SMILES: COC(=O)[C@H](CCCCN)N=C(C)O
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1
Topological polar surface area: 81.4
XLogP: -0.8
The molecule is a hydrochloride obtained by combining the free base of neutral red with one equivalent of hydrochloric acid. Neutral red acts as a pH indicator, changing from red to yellow between pH 6.8 and 8.0. It has a role as a dye, an acid-base indicator and a two-colour indicator. It contains a neutral red(1+).
IUPAC name: 8-N,8-N,3-trimethylphenazine-2,8-diamine;hydrochloride
SMILES: Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N.Cl
SELFIES: [C][C][=C][C][=N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][=C][Ring1][=N][C][=C][Ring1][P][N].[Cl]
InChI: InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H
Topological polar surface area: 55.0
The molecule is an O-acylcarnitine having (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl as the acyl substituent. It has a role as a mouse metabolite. It derives from a carnitine.
IUPAC name: 3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
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][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,18-19,27H,5,8,11,14,17,20-26H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 66.4
XLogP: 7.3
The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of pentanol. It has a role as a xenobiotic metabolite, an anti-estrogen and a rat metabolite. It derives from a pentan-1-ol.
IUPAC name: 2-pentoxycarbonylbenzoic acid
SMILES: CCCCCOC(=O)c1ccccc1C(=O)O
SELFIES: [C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)
Topological polar surface area: 63.6
XLogP: 3.7
The molecule is a phosphatidylserine 36:3 that is the conjugate base of 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a phosphatidylserine 36:3(1-) and a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=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][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,38-39H,3-11,13,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,19-17-,20-18-/t38-,39+/m1/s1
Topological polar surface area: 179.0
XLogP: 10.1
The molecule is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer in which the carbon bearing the hydroxy group has S configuration). It is a cyanotoxin produced by several species of freshwater cyanobacteria, such as Aphanizomenon ovalisporum. It has a role as a cyanotoxin, a protein synthesis inhibitor, a genotoxin and a hepatotoxic agent. It is an alkaloid, a member of cylindrospermopsins, an organic sulfate, a pyrimidone, a secondary alcohol and a triazaacenaphthylene. It is a tautomer of a 7-epi-cylindrospermopsin zwitterion.
IUPAC name: [(4S,5R,6S,8S,10R)-10-[(S)-(2,4-dioxo-1H-pyrimidin-6-yl)-hydroxymethyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1(11)-en-6-yl] hydrogen sulfate
SMILES: C[C@H]1[C@@H](OS(=O)(=O)O)C[C@@H]2C[C@H]([C@H](O)c3cc(O)nc(O)n3)NC3=NC[C@H]1N32
SELFIES: [C][C@H1][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C@@H1][C][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2][N][C][=N][C][C@H1][Ring2][Ring1][#Branch2][N][Ring1][Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1
Topological polar surface area: 178.0
XLogP: -2.6
The molecule is a gluconate that is the conjugate base of lactobionic acid arising from the deprotonation of the carboxy group. It is a conjugate base of a lactobionic acid.
IUPAC name: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
SMILES: O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/p-1/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1
Topological polar surface area: 220.0
XLogP: -4.3
The molecule is an N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide that is the (R)-enantiomer of ranolazine (the racemate is a drug used for treatment of chronic angina). It is an enantiomer of a (S)-ranolazine.
IUPAC name: N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
SMILES: COc1ccccc1OC[C@H](O)CN1CCN(CC(O)=Nc2c(C)cccc2C)CC1
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Ring1][C][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/t20-/m1/s1
Topological polar surface area: 74.3
XLogP: 2.7
The molecule is a carbohydrate acid derivative anion that is the conjugate base of 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glyceric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glyceric acid.
IUPAC name: (2R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypropanoate
SMILES: O=C([O-])[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](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][Branch1][C][O-1][C@@H1][Branch1][Ring1][C][O][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][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/C15H26O14/c16-1-4-7(19)9(21)11(23)14(26-4)29-12-10(22)8(20)5(2-17)27-15(12)28-6(3-18)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1
Topological polar surface area: 239.0
XLogP: -4.1
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of L-isoleucine. It derives from a L-glutamic acid and a L-isoleucine.
IUPAC name: (2S,3S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N)CCC(=O)O)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-10(16)7(12)4-5-8(14)15/h6-7,9H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,9-/m0/s1
Topological polar surface area: 130.0
XLogP: -3.5
The molecule is a ferriheme in which the 1-hydroxy group has S-configuration. It has a role as a cofactor. It is a heme a and a ferriheme. It is a conjugate acid of a ferriheme a(1-).
IUPAC name: 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+)
SMILES: C=CC1=C(C)C2=CC3=NC(=CC4=NC(=C(CCC(=O)O)C4=C[O-])C=c4[n-]c(c(C)c4CCC(=O)O)=CC1=N2)C(C)=C3[C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.[Fe+3]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Branch1][Ring1][=C][C][=N][C][=Branch1][S][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][O-1][C][=C][N-1][C][Branch1][#C][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][=C][C][Ring2][Ring2][Ring1][=N][Ring2][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring2][C][C@@H1][Branch1][C][O][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C].[Fe+3]
InChI: InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-2/b29-15+,30-17+,38-23?,39-25?,40-24?,41-23?,42-26?,43-26?,44-24?,45-25?;/t46-;/m0./s1
Topological polar surface area: 139.0
The molecule is the hydrochloride salt of betaxolol. It has a role as a beta-adrenergic antagonist and an antihypertensive agent. It contains a betaxolol.
IUPAC name: [3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium;chloride
SMILES: CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
SELFIES: [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N].[Cl]
InChI: InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H
Topological polar surface area: 55.3
The molecule is a glycerophosphoglycerol where both glycerol moieties are attached at primary positions. It is a conjugate acid of a glycerophosphoglycerol(1-).
IUPAC name: bis(2,3-dihydroxypropyl) hydrogen phosphate
SMILES: O=P(O)(OCC(O)CO)OCC(O)CO
SELFIES: [O][=P][Branch1][C][O][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)
Topological polar surface area: 137.0
XLogP: -3.6
The molecule is an amino trisaccharide consisting of sialyl, beta-D-galactosyl and beta-D-glucose residues connected sequentially by (2->6) and (1->4) linkages. It has a role as an epitope.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][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][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-,23+/m0/s1
Topological polar surface area: 335.0
XLogP: -7.8
The molecule is a diacylglycerol 40:5 in which the acyl groups specified are icosanoyl and (5Z,8Z,11ZZ,14Z,17Z)-eicosapentaenoyl respectively, It is a diacylglycerol 40:5 and a 1,2-diacyl-sn-glycerol. It derives from an icosanoic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.
IUPAC name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] icosanoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,41,44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3/b8-6-,14-12-,20-18-,26-24-,32-30-/t41-/m0/s1
Topological polar surface area: 72.8
XLogP: 14.7
The molecule is a 2-aminopentanoic acid that has S-configuration. It has a role as a bacterial metabolite. It is a (R)-fenbuconazole and a 2-aminopentanoic acid. It is an enantiomer of a D-2-aminopentanoic acid. It is a tautomer of a L-2-aminopentanoic acid zwitterion.
IUPAC name: (2S)-2-aminopentanoic acid
SMILES: CCC[C@H](N)C(=O)O
SELFIES: [C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Topological polar surface area: 63.3
XLogP: -2.1
The molecule is a benzothiadiazole that is the S-methyl thioester derivative of acibenzolar. A profungicide (by hydrolysis of the thioester group to give the corresponding carboxylic acid), it is used as a fungicide and plant activator on a variety of crops, including cotton, chili peppers, lettuce, onions, spinach, tobacco, and tomatoes. It has a role as a plant activator, an antifungal agrochemical and a profungicide. It is a benzothiadiazole and a thioester. It derives from an acibenzolar.
IUPAC name: S-methyl 1,2,3-benzothiadiazole-7-carbothioate
SMILES: CSC(=O)c1cccc2nnsc12
SELFIES: [C][S][C][=Branch1][C][=O][C][=C][C][=C][C][N][=N][S][C][Ring1][=Branch2][=Ring1][Branch1]
InChI: InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3
Topological polar surface area: 96.4
XLogP: 2.3
The molecule is an alkyl cyanoacetate ester that is methyl cyanoacetate with a 1,3-benzothiazol-2(3H)-ylidene substituent at position 2. It has a role as a metabolite. It is a member of benzothiazoles, a nitrile and a methyl ester. It derives from a methyl cyanoacetate.
IUPAC name: methyl (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
SMILES: COC(=O)/C(C#N)=C1\Nc2ccccc2S1
SELFIES: [C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
InChI: InChI=1S/C11H8N2O2S/c1-15-11(14)7(6-12)10-13-8-4-2-3-5-9(8)16-10/h2-5,13H,1H3/b10-7+
Topological polar surface area: 87.4
XLogP: 2.2
The molecule is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpenoid, a hydroxy monocarboxylic acid, a carbobicyclic compound and a member of octahydronaphthalenes.
IUPAC name: (2R)-2-[(1S,4S,4aS,8aS)-7-(hydroxymethyl)-4-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
SMILES: C[C@H]1CC[C@H]([C@@H](C)C(=O)O)[C@H]2C=C(CO)CC[C@H]21
SELFIES: [C][C@H1][C][C][C@H1][Branch1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][=C][Branch1][Ring1][C][O][C][C][C@H1][Ring1][Branch2][Ring1][P]
InChI: InChI=1S/C15H24O3/c1-9-3-5-13(10(2)15(17)18)14-7-11(8-16)4-6-12(9)14/h7,9-10,12-14,16H,3-6,8H2,1-2H3,(H,17,18)/t9-,10+,12-,13+,14-/m0/s1
Topological polar surface area: 57.5
XLogP: 2.6
The molecule is the (R)-enantiomer of 8-HPETE. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(R)-HPETE(1-). It is an enantiomer of an 8(S)-HPETE.
IUPAC name: (5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.2