introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. It derives from an oscr#12. It is a conjugate acid of an oscr#12-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanethioate
SMILES: C[C@@H]1O[C@@H](OCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][#Branch1][=N][O][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Branch1][#C][O]
InChI: InChI=1S/C33H56N7O21P3S/c1-18-19(41)13-20(42)32(58-18)55-11-6-4-5-7-23(44)65-12-10-35-22(43)8-9-36-30(47)27(46)33(2,3)15-57-64(53,54)61-63(51,52)56-14-21-26(60-62(48,49)50)25(45)31(59-21)40-17-39-24-28(34)37-16-38-29(24)40/h16-21,25-27,31-32,41-42,45-46H,4-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/t18-,19+,20+,21+,25+,26+,27-,31+,32+/m0/s1
Topological polar surface area: 448.0
XLogP: -5.4
The molecule is a member of the class of tetralins that is tetralin substituted by methyl groups at positions 1, 1 and 6 respectively. It has a role as a metabolite. It is a member of tetralins and an ortho-fused bicyclic hydrocarbon. It derives from a hydride of a tetralin.
IUPAC name: 4,4,7-trimethyl-2,3-dihydro-1H-naphthalene
SMILES: Cc1ccc2c(c1)CCCC2(C)C
SELFIES: [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3
Topological polar surface area: 0.0
XLogP: 4.5
The molecule is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
IUPAC name: (3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2R,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-5-[[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]oxolane-2,3,4-triol
SMILES: CSC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]3O[C@@H](O[C@@H]4[C@@H](OC[C@H]5O[C@H](OC[C@H]6OC(O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H]1O
SELFIES: [C][S][C][C@H1][O][C@H1][Branch2][=Branch2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][#Branch1][S][O][C][C@H1][O][C@@H1][Branch2][=Branch1][#C][O][C@@H1][C@@H1][Branch2][Branch1][=C][O][C][C@H1][O][C@H1][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@H1][O][C@H1][Branch1][Ring1][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][Ring1][Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][N][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O][O][C@@H1][Ring2][Branch1][#C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][Branch2][O]
InChI: InChI=1S/C42H70O33S/c1-76-9-17-21(50)28(57)40(71-17)72-31-13(5-46)68-36(29(58)24(31)53)61-7-15-20(49)27(56)39(69-15)74-33-22(51)11(3-44)66-41(33)63-8-16-32(30(59)37(70-16)62-6-14-19(48)25(54)35(60)64-14)73-42-34(23(52)12(4-45)67-42)75-38-26(55)18(47)10(2-43)65-38/h10-60H,2-9H2,1H3/t10-,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+,37+,38+,39+,40-,41+,42-/m1/s1
Topological polar surface area: 528.0
XLogP: -10.8
The molecule is a polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. It is a member of nystatins and a carboxylic acid.
IUPAC name: (1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(O[C@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2O[C@](O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@H]1C)CC(O)C2C(=O)O
SELFIES: [C][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][/C][=C][/C][=C][/C][C][/C][=C][/C][=C][/C][=C][/C][=C][/C][Branch2][Ring1][Ring2][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Ring1][=Branch2][O][C][C][O][C@][Branch1][C][O][Branch2][Ring2][Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Ring2][Branch1][Branch2][C][C][C][Branch1][C][O][C][Ring2][Ring1][=N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1
Topological polar surface area: 320.0
XLogP: -0.2
The molecule is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone, a member of flavonols and a monosaccharide derivative.
IUPAC name: (2S,3S,4S,5R,6S)-6-[3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc(O)cc3oc(-c4cc(O)c(O)c(O)c4)c(O)c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring2][=C][O][C][=C][C][Branch1][C][O][=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][=Branch1][C][=O][C][Ring2][Ring1][=Branch1][=Ring1][P][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C21H18O14/c22-6-3-9-11(10(4-6)34-21-17(30)14(27)16(29)19(35-21)20(31)32)13(26)15(28)18(33-9)5-1-7(23)12(25)8(24)2-5/h1-4,14,16-17,19,21-25,27-30H,(H,31,32)/t14-,16-,17+,19-,21+/m0/s1
Topological polar surface area: 244.0
XLogP: -0.3
The molecule is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,R-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an ether, an extended flavonoid, an organic heterotetracyclic compound and a member of phenols.
IUPAC name: (2S,12R)-5-hydroxy-9-methoxy-6,8,10,10-tetramethyl-2-phenyl-12-propan-2-yl-3,12-dihydro-2H-pyrano[2,3-a]xanthene-4,11-dione
SMILES: COC1=C(C)C2=C(C(=O)C1(C)C)[C@H](C(C)C)c1c(c(C)c(O)c3c1O[C@H](c1ccccc1)CC3=O)O2
SELFIES: [C][O][C][=C][Branch1][C][C][C][=C][Branch1][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=C][C][Branch1][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=O][O][Ring2][Ring1][#C]
InChI: InChI=1S/C30H32O6/c1-14(2)20-22-25(36-26-16(4)29(34-7)30(5,6)28(33)23(20)26)15(3)24(32)21-18(31)13-19(35-27(21)22)17-11-9-8-10-12-17/h8-12,14,19-20,32H,13H2,1-7H3/t19-,20+/m0/s1
Topological polar surface area: 82.1
XLogP: 5.5
The molecule is a naphthalenecarboxamide obtained from formal condensation of the carboxy group of aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-1-naphthoic acid with methylamine. It has a role as an antineoplastic agent, a fibroblast growth factor receptor antagonist and a vascular endothelial growth factor receptor antagonist. It is a member of quinolines, an aromatic ether, a member of cyclopropanes, a primary amino compound and a naphthalenecarboxamide. It is a conjugate base of an E-3810(1+).
IUPAC name: 6-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-N-methylnaphthalene-1-carboxamide
SMILES: CN=C(O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
SELFIES: [C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][Branch2][Ring1][P][O][C][=C][C][=N][C][=C][C][Branch1][O][O][C][C][Branch1][C][N][C][C][Ring1][Ring2][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][Ring1][=C][=C][C][=C][Ring2][Ring1][=N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)
Topological polar surface area: 95.7
XLogP: 3.6
The molecule is a 1-(1-methylpyrrolidin-2-yl)acetone that has S configuration. It is a pyrrolidine alkaloid and a 1-(1-methylpyrrolidin-2-yl)acetone. It is an enantiomer of a hygrine.
IUPAC name: 1-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one
SMILES: CC(=O)C[C@@H]1CCCN1C
SELFIES: [C][C][=Branch1][C][=O][C][C@@H1][C][C][C][N][Ring1][Branch1][C]
InChI: InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1
Topological polar surface area: 20.3
XLogP: 0.5
The molecule is a pyrrolidinecarboxylic acid that is siolated from the poisonous mushroom Clitocybe amoenolens. It has a role as a NMDA receptor agonist, a fungal metabolite and a neurotoxin. It is a pyrrolidinecarboxylic acid, a tricarboxylic acid and a pyridone. It derives from a L-proline.
IUPAC name: 5-[(3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxylic acid
SMILES: O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1c1ccc(C(=O)O)nc1O
SELFIES: [O][=C][Branch1][C][O][C][C@@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C@@H1][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C13H14N2O7/c16-9(17)3-6-7(4-14-10(6)13(21)22)5-1-2-8(12(19)20)15-11(5)18/h1-2,6-7,10,14H,3-4H2,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/t6-,7+,10-/m0/s1
Topological polar surface area: 153.0
XLogP: -3.5
The molecule is a purine ribonucleoside 5'-monophosphate that is the 2-oxo derivative of AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 2-oxo-AMP(2-). It is a tautomer of a 2-hydroxy-AMP.
IUPAC name: [(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: Nc1nc(O)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C10H14N5O8P/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 200.0
XLogP: -4.6
The molecule is a monocarboxylic acid comprising uracil having a carboxymethyl substituent at the 6-position. It derives from a uracil and an acetic acid.
IUPAC name: 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid
SMILES: O=C(O)Cc1cc(O)nc(O)n1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2]
InChI: InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)
Topological polar surface area: 95.5
XLogP: -1.7
The molecule is a monomethoxyflavone that is the 8-O-methyl derivative of gossypetin. It is a pentahydroxyflavone, a member of flavonols and a monomethoxyflavone. It derives from a gossypetin. It is a conjugate acid of a 3',4',5,7-pentahydroxy-8-methoxyflavon-3-olate.
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methoxychromen-4-one
SMILES: COc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring2][Ring1][=Branch1][=Ring1][S]
InChI: InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3
Topological polar surface area: 137.0
XLogP: 2.1
The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a methoxy, hydroxy and methyl group at positions 2,3 and 5, respectively. It is a mycotoxin isolated from Aspergillus fumigatus. It has a role as an Aspergillus metabolite and a mycotoxin. It derives from a 2,3-dihydroxy-5-methyl-1,4-benzoquinone.
IUPAC name: 3-hydroxy-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione
SMILES: COC1=C(O)C(=O)C(C)=CC1=O
SELFIES: [C][O][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C8H8O4/c1-4-3-5(9)8(12-2)7(11)6(4)10/h3,11H,1-2H3
Topological polar surface area: 63.6
XLogP: 0.5
The molecule is a dicarboxylic acid monoanion that is the conjugate base of O-methylmalonylcarnitine; major species at pH 7.3. It is a conjugate base of an O-methylmalonylcarnitine.
IUPAC name: 3-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate
SMILES: CC(C(=O)[O-])C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][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/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/p-1
Topological polar surface area: 107.0
XLogP: 1.3
The molecule is an aromatic ether in which the ether oxygen links an allyl group to the 4-position of (3-chlorophenyl)acetic acid.A non-steroidal anti-inflammatory drug, it was withdrawn from the UK market in 1979 due to concerns with its association with vasculitis and rash. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a drug allergen. It is an aromatic ether, a monocarboxylic acid and a member of monochlorobenzenes.
IUPAC name: 2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid
SMILES: C=CCOc1ccc(CC(=O)O)cc1Cl
SELFIES: [C][=C][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Cl]
InChI: InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)
Topological polar surface area: 46.5
XLogP: 2.5
The molecule is an amino disaccharide that consists of N-acetyl-D-glucosamine having an N-acetyl-6-O-sulfo-beta-D-galactosaminyl residue attached at O-4. It is an amino disaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
IUPAC name: [(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C16H28N2O14S/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H,26,27,28)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16+/m1/s1
Topological polar surface area: 259.0
XLogP: -5.7
The molecule is an O-sulfoamino acid that is L-tyrosine in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human metabolite. It is an aryl sulfate, a L-tyrosine derivative and an O-sulfoamino acid. It is a conjugate acid of an O(4')-sulfo-L-tyrosinate(1-).
IUPAC name: (2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid
SMILES: N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1
Topological polar surface area: 135.0
XLogP: -2.1
The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole-6-carboxylic acid in which the hydrogen at position 2 is replaced by a 3,5-dichlorophenyl group. Used (as its meglumine salt) for the amelioration of transthyretin-related hereditary amyloidosis. It has a role as a central nervous system drug. It is a member of 1,3-benzoxazoles, a monocarboxylic acid and a dichlorobenzene. It is a conjugate acid of a tafamidis(1-).
IUPAC name: 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILES: O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][Ring1][=N][=C][Ring1][P]
InChI: InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)
Topological polar surface area: 63.3
XLogP: 4.2
The molecule is a monohydroxy fatty acid with a lauric acid core substituted at position 2 by a hydroxy group, which confers chirality; a component of cellular lipids in Pseudomonas strains. It is a 2-hydroxy monocarboxylic acid and a 2-hydroxy fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 2-hydroxydodecanoate.
IUPAC name: 2-hydroxydodecanoic acid
SMILES: CCCCCCCCCCC(O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)
Topological polar surface area: 57.5
XLogP: 4.2
The molecule is the (1R,1'S,2S,2'R) isomer of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]. It is the meso-isomer which has a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. It is a quaternary ammonium ion, a diester and a succinate ester.
IUPAC name: 1-O-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
SMILES: COc1cc(C[C@@H]2c3c(cc(OC)c(OC)c3OC)CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc3cc(OC)c(OC)c(OC)c3[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch2][Branch2][Ring1][C][C@@H1][C][=C][Branch1][P][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][C][C][N@@+1][Ring1][S][Branch1][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][C][N@@+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring1][P][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][=Branch1][=Branch1][O][C]
InChI: InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40+,57-,58+
Topological polar surface area: 163.0
XLogP: 7.4
The molecule is a 2,3-dichloromuconate(2-) obtained by deprotonation of the carboxy groups of (2Z,4Z)-2,3-dichloromuconic acid. Major species at pH 7.3 It is a conjugate base of a (2Z,4Z)-2,3-dichloromuconic acid.
IUPAC name: (2Z,4Z)-2,3-dichlorohexa-2,4-dienedioate
SMILES: O=C([O-])/C=C\C(Cl)=C(\Cl)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][\C][Branch1][C][Cl][=C][Branch1][C][\Cl][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b2-1-,5-3-
Topological polar surface area: 80.3
XLogP: 2.8
The molecule is a cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as oleoyl. It has a role as an antigen. It is a conjugate acid of a tetraoleoyl cardiolipin(2-).
IUPAC name: [(2R)-3-[[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][=Branch1][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1
Topological polar surface area: 237.0
XLogP: 26.7
The molecule is a 4-hydrox-L-lysine that is L-lysine substituted at position 4 by a hydroxy group (the 4R-threo-stereoisomer). It is a conjugate base of a (4R)-4-hydroxy-L-lysine(1+).
IUPAC name: (2S,4R)-2,6-diamino-4-hydroxyhexanoic acid
SMILES: NCC[C@@H](O)C[C@H](N)C(=O)O
SELFIES: [N][C][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1
Topological polar surface area: 110.0
XLogP: -4.2
The molecule is a hydroxycoumarin that is 2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one substituted by a hydroxy group at position 4, a methoxy group at position 5, 4-methoxyphenyl group at position 3 and two methyl groups at position 8 respectively. It has a role as a plant metabolite and an antiprotozoal drug. It is a hydroxycoumarin and a monomethoxybenzene.
IUPAC name: 6-hydroxy-5-methoxy-7-(4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one
SMILES: COc1ccc(-c2c(O)c3c(OC)c4c(c(CC=C(C)C)c3oc2=O)OC(C)(C)C=C4)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][P][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring1][Ring2][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][O][C][Ring2][Ring1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3
Topological polar surface area: 74.2
XLogP: 5.7