introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a branched amino hexasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It has a role as an allergen. It is an amino hexasaccharide and a high-mannose oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][=C][O][C@H1][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring2][Ring1][=Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][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][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][Ring2][Ring1][S][O][C@@H1][Ring2][=Branch1][Ring1][O]
InChI: InChI=1S/C40H68N2O30/c1-9-19(49)24(54)28(58)38(63-9)71-33-18(42-11(3)48)35(61)64-15(7-46)32(33)70-36-17(41-10(2)47)23(53)31(14(6-45)67-36)69-40-30(60)34(72-39-29(59)26(56)21(51)13(5-44)66-39)22(52)16(68-40)8-62-37-27(57)25(55)20(50)12(4-43)65-37/h9,12-40,43-46,49-61H,4-8H2,1-3H3,(H,41,47)(H,42,48)/t9-,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-,37-,38-,39+,40-/m0/s1
Topological polar surface area: 504.0
XLogP: -11.7
The molecule is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of lithodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and an O-acyl carbohydrate. It derives from a lithocholic acid. It is a conjugate acid of a lithocholic acid 24-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyoxane-2-carboxylic acid
SMILES: C[C@H](CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][O][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@H1][C][C][C@H1][C@@H1][C][C][C@@H1][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]
InChI: InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Topological polar surface area: 154.0
XLogP: 4.7
The molecule is an 11-HETE(1-) that is the conjugate base of 11(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11(S)-HETE. It is an enantiomer of an 11(R)-HETE(1-).
IUPAC name: (5Z,8Z,11S,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
SMILES: CCCCC/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+/t19-/m1/s1
Topological polar surface area: 60.4
XLogP: 5.8
The molecule is a spirocyclic that is 1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione bearing 1,2-dihydroxyhex-3-en-1-yl, methyl, methoxy, benzoyl and hydroxy substituents at positions 2, 3, 8, 8 and 9 respectively. It has a role as a metabolite. It is an azaspiro compound, an oxaspiro compound and a lactam.
IUPAC name: (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILES: CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(O)=N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
SELFIES: [C][C][/C][=C][\C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=C][Branch1][C][C][C][=Branch1][C][=O][C@][Branch1][Ring2][O][Ring1][#Branch1][C][Branch1][C][O][=N][C@@][Branch1][Ring1][O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][P][O]
InChI: InChI=1S/C22H25NO8/c1-4-5-11-14(24)15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-9-7-6-8-10-13/h5-11,14-15,19,24-25,28H,4H2,1-3H3,(H,23,29)/b11-5-/t14-,15-,19+,21+,22+/m0/s1
Topological polar surface area: 142.0
XLogP: 0.5
The molecule is an alkane-alpha,omega-diammonium(2+) ion that is the doubly-charged ammonium ion, arising from protonation of both nitrogens of cadaverine. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a cadaverine.
IUPAC name: 5-azaniumylpentylazanium
SMILES: [NH3+]CCCCC[NH3+]
SELFIES: [NH3+1][C][C][C][C][C][NH3+1]
InChI: InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2
Topological polar surface area: 55.3
XLogP: -0.6
The molecule is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been converted into an N-methylcarboxamide. It is a sialotriaosylceramide and a dicarboxylic acid diamide. It derives from a ganglioside GM2 (18:0).
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-N-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(O)=NC)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@][Branch1][#Branch1][C][Branch1][C][O][=N][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Branch1][C@H1][Ring2][Ring2][=N][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch2][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C68H124N4O25/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-51(82)72-44(45(79)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-90-65-58(87)57(86)60(49(39-75)92-65)94-66-59(88)63(61(50(40-76)93-66)95-64-53(71-43(4)78)56(85)55(84)48(38-74)91-64)97-68(67(89)69-5)36-46(80)52(70-42(3)77)62(96-68)54(83)47(81)37-73/h32,34,44-50,52-66,73-76,79-81,83-88H,6-31,33,35-41H2,1-5H3,(H,69,89)(H,70,77)(H,71,78)(H,72,82)/b34-32+/t44-,45+,46-,47+,48+,49+,50+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63+,64-,65+,66-,68-/m0/s1
Topological polar surface area: 453.0
XLogP: 5.3
The molecule is an ortho-fused bicyclic hydrocarbon with a structure consisting of decalin hydrogenated across C(7)-C(8) and with methyl groups at C(1) and C(4a) which both have S configuration. It is an ortho-fused bicyclic hydrocarbon and a member of octahydronaphthalenes.
IUPAC name: (4S,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILES: C[C@H]1CCC[C@@]2(C)CCC=CC12
SELFIES: [C][C@H1][C][C][C][C@@][Branch1][C][C][C][C][C][=C][C][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11?,12+/m0/s1
Topological polar surface area: 0.0
XLogP: 4.6
The molecule is a naphthoate that is the conjugate base of 2-naphthoic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 2-naphthoic acid.
IUPAC name: naphthalene-2-carboxylate
SMILES: O=C([O-])c1ccc2ccccc2c1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/p-1
Topological polar surface area: 40.1
XLogP: 3.9
The molecule is an organic sodium salt obtained by formal condensation of N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-L-alpha-glutamine with one equivalent of sodium hydroxide. The racemate is lorglumide sodium, a CCK antagonist. It contains a (S)-lorglumide(1-). It is an enantiomer of a (R)-lorglumide sodium.
IUPAC name: sodium;(4S)-4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate
SMILES: CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])N=C(O)c1ccc(Cl)c(Cl)c1.[Na+]
SELFIES: [C][C][C][C][C][N][Branch1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2].[Na+1]
InChI: InChI=1S/C22H32Cl2N2O4.Na/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16;/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28);/q;+1/p-1/t19-;/m0./s1
Topological polar surface area: 89.5
The molecule is an organic cation that is the conjugate acid of 4-O-methylrhodomycin D, obtained by protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-O-methylrhodomycin D.
IUPAC name: [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,12-trihydroxy-10-methoxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(OC)c1C3=O
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][C][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C29H33NO11/c1-5-29(37)10-15(41-16-9-13(30)23(31)11(2)40-16)18-19(22(29)28(36)39-4)27(35)20-21(26(18)34)25(33)17-12(24(20)32)7-6-8-14(17)38-3/h6-8,11,13,15-16,22-23,31,34-35,37H,5,9-10,30H2,1-4H3/p+1/t11-,13-,15-,16-,22-,23+,29+/m0/s1
Topological polar surface area: 197.0
XLogP: 3.1
The molecule is a triphenylacetate salt obtained by combining vilanterol with one equivalent of triphenylacetic acid. Used in combination with fluticasone furoate for treatment of bronchospasm associated with chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains a vilanterol(1+).
IUPAC name: 4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid
SMILES: O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O
SELFIES: [O][=C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][C][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch1][C][O][C][N][C][C][C][C][C][C][O][C][C][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C24H33Cl2NO5.C20H16O2/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28;21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-9,14,24,27-30H,1-4,10-13,15-17H2;1-15H,(H,21,22)/t24-;/m0./s1
Topological polar surface area: 129.0
The molecule is a glycosyloxyflavone that consists of kaempferol attached to a 2,3-di-E-p-coumaroyl-alpha-L-rhamnopyranosyl moiety at position 7. Isolated from the flowers and fruits of Tetrapanax papyriferus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, a monosaccharide derivative and a glycosyloxyflavone. It derives from a trans-4-coumaric acid.
IUPAC name: [(2S,3R,4R,5S,6S)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][#C][=C][Ring2][Ring1][Ring2][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring2][Branch1][Ring1][O]
InChI: InChI=1S/C39H32O14/c1-20-33(46)37(52-30(44)16-6-21-2-10-24(40)11-3-21)38(53-31(45)17-7-22-4-12-25(41)13-5-22)39(49-20)50-27-18-28(43)32-29(19-27)51-36(35(48)34(32)47)23-8-14-26(42)15-9-23/h2-20,33,37-43,46,48H,1H3/b16-6+,17-7+/t20-,33-,37+,38+,39-/m0/s1
Topological polar surface area: 219.0
XLogP: 5.8
The molecule is a homomonocyclic compound composed of eight sulfur atoms. It has been isolated from Ganoderma lucidum, a mushroom commonly used in Chinese medicine. It has a role as a fungal metabolite and a bacterial metabolite. It is an elemental sulfur and a homomonocyclic compound.
IUPAC name: octathiocane
SMILES: S1SSSSSSS1
SELFIES: [S][S][S][S][S][S][S][S][Ring1][Branch2]
InChI: InChI=1S/S8/c1-2-4-6-8-7-5-3-1
Topological polar surface area: 202.0
XLogP: 3.5
The molecule is a member of the class of chlorobenzenes that is benzene in which all of the hydrogens are replaced by chlorines. An agricultural fungicide introduced in the mid-1940s and formerly used as a seed treatment, its use has been banned since 1984 under the Stockholm Convention on Persistent Organic Pollutants. It has a role as a persistent organic pollutant, a carcinogenic agent and an antifungal agrochemical. It is a member of chlorobenzenes and an aromatic fungicide.
IUPAC name: 1,2,3,4,5,6-hexachlorobenzene
SMILES: Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
SELFIES: [Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl]
InChI: InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
Topological polar surface area: 0.0
XLogP: 5.7
The molecule is a 1,2-diacyl-sn-glycerol that has pentadecanoyl as 1- and 2-acyl groups. It is a diacylglycerol 30:0 and a 1,2-diacyl-sn-glycerol. It derives from a pentadecanoic acid.
IUPAC name: [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] pentadecanoate
SMILES: CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1
Topological polar surface area: 72.8
XLogP: 13.0
The molecule is an aminal that is hexahydropyrimidine which is substituted on each nitrogen by a 2-(dimethylamino)benzyl group, and at the aminal carbon by a pyridin-4-yl group. A Hedgehog signaling pathway and Gli protein inhibitor. It has a role as a Hedgehog signaling pathway inhibitor, a glioma-associated oncogene inhibitor, an antineoplastic agent and an apoptosis inducer. It is a tertiary amino compound, a member of pyridines, a substituted aniline and an aminal.
IUPAC name: 2-[[3-[[2-(dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline
SMILES: CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C27H35N5/c1-29(2)25-12-7-5-10-23(25)20-31-18-9-19-32(27(31)22-14-16-28-17-15-22)21-24-11-6-8-13-26(24)30(3)4/h5-8,10-17,27H,9,18-21H2,1-4H3
Topological polar surface area: 25.8
XLogP: 4.2
The molecule is an alpha-amino acid that is butyric acid bearing a single amino substituent located at position 2. It has a role as a human metabolite. It is a monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid. It is a conjugate acid of an alpha-aminobutyrate.
IUPAC name: 2-aminobutanoic acid
SMILES: CCC(N)C(=O)O
SELFIES: [C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Topological polar surface area: 63.3
XLogP: -2.5
The molecule is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1-methylimidazol-5-yl group. It has a role as a metabolite.
IUPAC name: 2-(3-methylimidazol-4-yl)acetic acid
SMILES: Cn1cncc1CC(=O)O
SELFIES: [C][N][C][=N][C][=C][Ring1][Branch1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)
Topological polar surface area: 55.1
XLogP: -0.5
The molecule is a non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety. It has a role as an antimicrobial agent, a bacterial metabolite and an antibacterial agent. It is a dihydrofuran and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid
SMILES: C[C@H]1C=C[C@H]([C@H](N)C(=O)O)O1
SELFIES: [C][C@H1][C][=C][C@H1][Branch1][#Branch2][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][O][Ring1][#Branch2]
InChI: InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1
Topological polar surface area: 72.6
XLogP: -2.8
The molecule is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxyphenylacetic acid. It has a role as a human metabolite, a fungal metabolite and a plant metabolite. It derives from an acetate. It is a conjugate base of a 4-hydroxyphenylacetic acid.
IUPAC name: 2-(4-hydroxyphenyl)acetate
SMILES: O=C(O)Cc1ccc([O-])cc1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1
Topological polar surface area: 60.4
XLogP: 1.4
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, chloro groups at positions 2, 4 and 5 and a methyl group at position 8. It has been isolated from the lichen, Lecanora iseana. It has a role as a lichen metabolite. It is a member of xanthones, a polyphenol and an organochlorine compound.
IUPAC name: 2,4,5-trichloro-1,3,6-trihydroxy-8-methylxanthen-9-one
SMILES: Cc1cc(O)c(Cl)c2oc3c(Cl)c(O)c(Cl)c(O)c3c(=O)c12
SELFIES: [C][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][O][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][=Ring1][#C]
InChI: InChI=1S/C14H7Cl3O5/c1-3-2-4(18)7(15)13-5(3)10(19)6-11(20)8(16)12(21)9(17)14(6)22-13/h2,18,20-21H,1H3
Topological polar surface area: 87.0
XLogP: 4.7
The molecule is an aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a (tert-butylcarbamothioyl)nitrilo group. An agricultural proinsecticide which is used to control mites, aphids and whitefly in cotton. It has a role as an oxidative phosphorylation inhibitor and a proinsecticide. It is a thiourea acaricide, a thiourea insecticide and an aromatic ether. It derives from a diphenyl ether.
IUPAC name: 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea
SMILES: CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1N=C(S)NC(C)(C)C
SELFIES: [C][C][Branch1][C][C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][S][N][=C][Branch1][C][S][N][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)
Topological polar surface area: 65.4
XLogP: 6.0
The molecule is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of delphinidin; major species at pH 7.3. It has a role as an antineoplastic agent, a biological pigment and a plant metabolite. It is a conjugate base of a delphinidin.
IUPAC name: 4-(3,5-dihydroxy-7-oxochromen-2-yl)-2,6-dihydroxyphenolate
SMILES: O=c1cc2oc(-c3cc(O)c(O)c(O)c3)c(O)cc-2c([O-])c1
SELFIES: [O][=C][C][=C][O][C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Branch1][C][O][C][=C][Ring1][S][C][Branch1][C][O-1][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5,17-21H/p-1
Topological polar surface area: 130.0
XLogP: 0.9
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]icosanamide
SMILES: CCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[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][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C43H85NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-38(47)44-35(33-52-43-42(51)41(50)40(49)37(32-45)53-43)39(48)36(46)30-27-24-21-19-18-20-23-26-29-34(2)3/h34-37,39-43,45-46,48-51H,4-33H2,1-3H3,(H,44,47)/t35-,36+,37+,39-,40+,41-,42+,43+/m0/s1
Topological polar surface area: 169.0
XLogP: 12.0
The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a member of benzoic acids, a primary alcohol and a secondary alcohol.
IUPAC name: 4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxybenzoic acid
SMILES: COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(C(=O)O)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][S][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][O][C][=C][C][=C][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C19H22O9/c1-25-13-6-10(4-5-12(13)21)17(22)16(9-20)28-18-14(26-2)7-11(19(23)24)8-15(18)27-3/h4-8,16-17,20-22H,9H2,1-3H3,(H,23,24)/t16-,17-/m0/s1
Topological polar surface area: 135.0
XLogP: 1.2