introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.
IUPAC name: (3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-8(23)11(26)15(16(29)30-4)34-18-13(28)14(9(24)6(3-21)32-18)33-17-12(27)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15-,16?,17+,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -5.8
The molecule is an N-sulfonylurea in which the sulfur atom is attached to a 2-carboxythiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. The corresponding methyl ester, known as thifensulfuron-methyl, is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has a role as a herbicide and an agrochemical. It is a N-sulfonylurea, a member of 1,3,5-triazines and a thiophenecarboxylic acid.
IUPAC name: 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid
SMILES: COc1nc(C)nc(=NC(O)=NS(=O)(=O)c2ccsc2C(=O)O)[nH]1
SELFIES: [C][O][C][=N][C][Branch1][C][C][=N][C][=Branch2][Ring1][#Branch2][=N][C][Branch1][C][O][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O][NH1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C11H11N5O6S2/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19)
Topological polar surface area: 197.0
XLogP: 1.2
The molecule is a fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration). It is a selective inhibitor of tryptophan 2,3-dioxygenase (TDO), which directs the conversion of trypophan to kynurenin. It has a role as an EC 1.13.11.11 (tryptophan 2,3-dioxygenase) inhibitor. It is a fluoroindole, a member of pyridines and an olefinic compound.
IUPAC name: 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indole
SMILES: Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
SELFIES: [F][C][=C][C][=C][C][Branch1][O][/C][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1][=C][NH1][C][Ring1][=N][=C][Ring1][P]
InChI: InChI=1S/C15H11FN2/c16-13-5-6-14-12(10-18-15(14)8-13)4-3-11-2-1-7-17-9-11/h1-10,18H/b4-3+
Topological polar surface area: 28.7
XLogP: 3.3
The molecule is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a hydroxy group. It is the primary (and long-lived) metabolite of ibogaine, the psychoactive indole alkaloid found in the African rainforest shrub Tabernanthe iboga. It has a role as a psychotropic drug, a serotonin uptake inhibitor, a NMDA receptor antagonist and a kappa-opioid receptor agonist. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a tertiary amino compound and a secondary amino compound. It derives from an ibogaine. It is a conjugate base of a noribogaine(1+).
IUPAC name: (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
SMILES: CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)[C@@H]13
SELFIES: [C][C][C@H1][C][C@@H1][C][C@H1][C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][N][Branch1][Ring2][C][Ring1][P][C@@H1][Ring2][Ring1][Ring2][Ring1][S]
InChI: InChI=1S/C19H24N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3/t11-,12+,16+,19+/m1/s1
Topological polar surface area: 39.3
XLogP: 3.6
The molecule is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It derives from an erythronolide A. It is a conjugate base of an erythromycin C(1+).
IUPAC name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][=C][Branch1][C][C][O]
InChI: InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1
Topological polar surface area: 205.0
XLogP: 2.2
The molecule is a tertiary amine oxide resulting from the oxidation of the non-acylated nitrogen of strychnine. It is a metabolite of strychnine. It has a role as a plant metabolite. It is an organic heteroheptacyclic compound, a monoterpenoid indole alkaloid and a tertiary amine oxide. It derives from a strychnine.
IUPAC name: (4aR,5aS,8aS,13aS,15aS,15bR)-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one
SMILES: O=C1C[C@@H]2OCC=C3C[N+]4([O-])CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64
SELFIES: [O][=C][C][C@@H1][O][C][C][=C][C][N+1][Branch1][C][O-1][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][C@H1][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring2][C@H1][Ring1][P][C][C@@H1][Ring1][=N][Ring1][P]
InChI: InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1
Topological polar surface area: 47.6
XLogP: 1.4
The molecule is a glycophytoceramide having a 4-O-[3-(4-tert-butylphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[3-(4-tert-butylphenyl)propoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCCc2ccc(C(C)(C)C)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
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][Branch1][C][O][=N][C@@H1][Branch2][Ring2][=N][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch1][O][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C63H117NO9/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-44-57(67)64-54(58(68)55(66)43-39-37-35-33-31-19-17-15-13-11-9-7-2)51-72-62-60(70)59(69)61(56(50-65)73-62)71-49-41-42-52-45-47-53(48-46-52)63(3,4)5/h45-48,54-56,58-62,65-66,68-70H,6-44,49-51H2,1-5H3,(H,64,67)/t54-,55+,56+,58-,59+,60+,61-,62-/m0/s1
Topological polar surface area: 158.0
XLogP: 20.0
The molecule is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3 and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols.
IUPAC name: 2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILES: COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)c(CC=C(C)C)c1
SELFIES: [C][O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N]
InChI: InChI=1S/C25H26O5/c1-15(2)5-6-17-13-18(9-12-21(17)27)23-22(29-3)14-20(25(30-4)24(23)28)16-7-10-19(26)11-8-16/h5,7-14,26-28H,6H2,1-4H3
Topological polar surface area: 79.2
XLogP: 6.0
The molecule is an alpha-amino-acid anion that is the conjugate base of 2-amino-5-oxohexanoic acid. It derives from a hexanoate. It is a conjugate base of a 2-amino-5-oxohexanoic acid.
IUPAC name: 2-amino-5-oxohexanoate
SMILES: CC(=O)CCC(N)C(=O)[O-]
SELFIES: [C][C][=Branch1][C][=O][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p-1
Topological polar surface area: 83.2
XLogP: -2.7
The molecule is an azacycloalkane that consists of a six-membered ring containing two nitrogen atoms at opposite positions. It has a role as an anthelminthic drug. It is a saturated organic heteromonocyclic parent, an azacycloalkane and a member of piperazines. It is a conjugate base of a piperazinium(2+).
IUPAC name: piperazine
SMILES: C1CNCCN1
SELFIES: [C][C][N][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
Topological polar surface area: 24.1
XLogP: -1.5
The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-17-[(1R,2R)-2-[(2R)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC
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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][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][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C87H170O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-64-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-68-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-84,86,89H,5-79H2,1-4H3,(H,90,91)/t80-,81?,82-,83-,84-,86-/m1/s1
Topological polar surface area: 74.6
XLogP: 40.6
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of sarcosine; major species at pH 7.3. It is a tautomer of a sarcosine.
IUPAC name: 2-(methylazaniumyl)acetate
SMILES: CNCC(=O)O
SELFIES: [C][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
Topological polar surface area: 56.7
XLogP: -2.1
The molecule is a triacyl lipopeptide that is N-palmitoyl-Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It has a role as a Toll-like receptor 2 agonist, a neuroprotective agent and an antineoplastic agent. It is a triacyl lipopeptide, a pentapeptide and a lipopeptide antibiotic.
IUPAC name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(tetradecanoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N=C(O)CCCCCCCCCCCCC)C(O)=N[C@@H](CO)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCCCN)C(=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][Branch2][#Branch1][=N][C][S][C][C@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C79H152N10O13S/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-54-72(92)101-61-64(102-73(93)55-40-37-34-31-28-25-23-20-17-14-11-8-5-2)62-103-63-70(84-71(91)53-38-35-32-29-26-21-18-15-12-9-6-3)78(98)89-69(60-90)77(97)87-66(50-42-46-57-81)75(95)85-65(49-41-45-56-80)74(94)86-67(51-43-47-58-82)76(96)88-68(79(99)100)52-44-48-59-83/h64-70,90H,4-63,80-83H2,1-3H3,(H,84,91)(H,85,95)(H,86,94)(H,87,97)(H,88,96)(H,89,98)(H,99,100)/t64?,65-,66-,67-,68-,69-,70-/m0/s1
Topological polar surface area: 414.0
XLogP: 15.0
The molecule is a steroid acid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a steroid acid, a monocarboxylic acid, a 3beta-sterol, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. It is a conjugate acid of a 3beta-hydroxycholest-5-en-26-oate.
IUPAC name: (6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
SELFIES: [C][C][Branch2][Ring2][=Branch2][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1
Topological polar surface area: 57.5
XLogP: 7.1
The molecule is a disaccharide phosphate. It has a role as an Escherichia coli metabolite. It derives from a sucrose. It is a conjugate acid of a sucrose 6(F)-phosphate(2-).
IUPAC name: [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@@][Branch1][Ring1][C][O][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][Ring2][O]
InChI: InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
Topological polar surface area: 236.0
XLogP: -5.3
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid.
IUPAC name: 7-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate
SMILES: O=S(=O)([O-])c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(N=Nc4ccccc4)cc3)c([O-])ccc2c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch2][Ring1][#Branch1][N][=N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=C][Branch1][C][O-1][C][=C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C22H16N4O7S2/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15/h1-13,27H,(H,28,29,30)(H,31,32,33)/p-2
Topological polar surface area: 201.0
XLogP: 3.7
The molecule is a tricyclic diterpenoid that is 15,16-epoxydolabrene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is a secondary allylic alcohol, an epoxide and a tricyclic diterpenoid. It derives from a 15,16-epoxydolabrene.
IUPAC name: (2S,4aS,4bR,7S,8aR,10aS)-7-methyl-1-methylidene-7-(oxiran-2-yl)-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol
SMILES: C=C1[C@H]2CC[C@@H]3C[C@@](C)(C4CO4)CC[C@H]3[C@@H]2CC[C@@H]1O
SELFIES: [C][=C][C@H1][C][C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][C][O][Ring1][Ring1][C][C][C@H1][Ring1][#Branch2][C@@H1][Ring1][=C][C][C][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C18H28O2/c1-11-13-4-3-12-9-18(2,17-10-20-17)8-7-14(12)15(13)5-6-16(11)19/h12-17,19H,1,3-10H2,2H3/t12-,13-,14-,15-,16+,17?,18+/m1/s1
Topological polar surface area: 32.8
XLogP: 3.4
The molecule is a monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. It has a role as a mouse metabolite. It derives from a phenylacetic acid.
IUPAC name: 2-phenylacetamide
SMILES: N=C(O)Cc1ccccc1
SELFIES: [N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
Topological polar surface area: 43.1
XLogP: 0.5
The molecule is the hydrochloride salt of azelastine. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, an anti-asthmatic drug, an anti-allergic agent, a H1-receptor antagonist and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It contains an azelastine.
IUPAC name: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;hydrochloride
SMILES: CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl
SELFIES: [C][N][C][C][C][C][Branch2][Ring1][#C][N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][C][Ring2][Ring1][#Branch2].[Cl]
InChI: InChI=1S/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H
Topological polar surface area: 35.9
The molecule is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-).
IUPAC name: (2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC(O)=N[C@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][#Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39?/m1/s1
Topological polar surface area: 536.0
XLogP: -10.4
The molecule is a C30, very long straight-chain, saturated fatty acid. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a triacontanoate.
IUPAC name: triacontanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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][=Branch1][C][=O][O]
InChI: InChI=1S/C30H60O2/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/h2-29H2,1H3,(H,31,32)
Topological polar surface area: 37.3
XLogP: 13.9
The molecule is an N-glycosyl compound that is cytosine in which the proton at position 1 is replaced by a beta-D-glucuronosyl residue. It has a role as a bacterial metabolite. It is a N-glycosyl compound, a nucleobase-containing molecular entity, a carbohydrate acid derivative and a monosaccharide derivative. It derives from a cytosine and a beta-D-glucuronic acid. It is a conjugate acid of a cytosylglucuronate.
IUPAC name: (2S,3S,4S,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: N=c1ccn([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][Branch1][C][O][=N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C10H13N3O7/c11-3-1-2-13(10(19)12-3)8-6(16)4(14)5(15)7(20-8)9(17)18/h1-2,4-8,14-16H,(H,17,18)(H2,11,12,19)/t4-,5-,6+,7-,8+/m0/s1
Topological polar surface area: 166.0
XLogP: -2.1
The molecule is a member of the class of ethanolamines that is catechol in which the hydrogen at position 4 is replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an anti-asthmatic drug and a bronchodilator agent. It is a member of catechols, a secondary amino compound, a secondary alcohol, a triol and a member of ethanolamines.
IUPAC name: 4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
SMILES: CC(C)(C)NCC(O)c1ccc(O)c(O)c1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,11,13-16H,7H2,1-3H3
Topological polar surface area: 72.7
XLogP: -0.4