introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a deoxyuridine phosphate. It is a conjugate acid of a dUMP(2-).
IUPAC name: [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][=C][N][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N]
InChI: InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
Topological polar surface area: 146.0
XLogP: -3.3
The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and hexadecanoyl respectively. It has a role as a human metabolite. It derives from a (13Z,16Z)-docosadienoic acid and a hexadecanoic acid.
IUPAC name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,39,42-47,50-54H,3-10,12,14-16,19-38H2,1-2H3,(H,55,56)/b13-11-,18-17-/t39-,42?,43-,44+,45-,46-,47?/m1/s1
Topological polar surface area: 210.0
XLogP: 11.9
The molecule is a glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage. It has a role as a sweetening agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycosylglucose and a maltooligosaccharide.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][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]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.7
The molecule is a member of the class of pyrazines that is N-(methanesulfonyl)-2-{4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetamide carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. An orphan drug used for the treatment of pulmonary arterial hypertension. It is a prodrug for ACT-333679 (the free carboxylic acid). It has a role as an orphan drug, a prostacyclin receptor agonist, a platelet aggregation inhibitor, a vasodilator agent and a prodrug. It is a monocarboxylic acid amide, an ether, a member of pyrazines, an aromatic amine, a tertiary amino compound and a N-sulfonylcarboxamide. It derives from an ACT-333679.
IUPAC name: 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]-N-methylsulfonylacetamide
SMILES: CC(C)N(CCCCOCC(O)=NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
SELFIES: [C][C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][C][C][O][C][C][Branch1][C][O][=N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C]
InChI: InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)
Topological polar surface area: 110.0
XLogP: 3.8
The molecule is a 1,3-thiazole in which the only substituent is a 2-hydroxyethyl group at position 5. It is a member of 1,3-thiazoles and a primary alcohol. It derives from a hydride of a thiazole.
IUPAC name: 2-(1,3-thiazol-5-yl)ethanol
SMILES: OCCc1cncs1
SELFIES: [O][C][C][C][=C][N][=C][S][Ring1][Branch1]
InChI: InChI=1S/C5H7NOS/c7-2-1-5-3-6-4-8-5/h3-4,7H,1-2H2
Topological polar surface area: 61.4
XLogP: 0.6
The molecule is a thiol that is geraniol in which the hydroxy group has been replaced by a thiol group. It is a thiol, an olefinic compound and a monoterpenoid.
IUPAC name: (2E)-3,7-dimethylocta-2,6-diene-1-thiol
SMILES: CC(C)=CCC/C(C)=C/CS
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][S]
InChI: InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
Topological polar surface area: 1.0
XLogP: 3.9
The molecule is the aromatic diazonium ion that is diazotised 3-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate.
IUPAC name: 3-diazoniobenzenesulfonate
SMILES: N#[N+]c1cccc(S(=O)(=O)[O-])c1
SELFIES: [N][#N+1][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C6H4N2O3S/c7-8-5-2-1-3-6(4-5)12(9,10)11/h1-4H
Topological polar surface area: 93.7
XLogP: 1.2
The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by two methyl groups, dichloroacetyl group and a methyl group at positions 2, 3 and 5, respectively. It is a herbicide safener. It has a role as a herbicide safener. It is a member of oxazolidines, a tertiary carboxamide and an organochlorine compound.
IUPAC name: 2,2-dichloro-1-(2,2,5-trimethyl-1,3-oxazolidin-3-yl)ethanone
SMILES: CC1CN(C(=O)C(Cl)Cl)C(C)(C)O1
SELFIES: [C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][Branch1][C][C][Branch1][C][C][O][Ring1][N]
InChI: InChI=1S/C8H13Cl2NO2/c1-5-4-11(7(12)6(9)10)8(2,3)13-5/h5-6H,4H2,1-3H3
Topological polar surface area: 29.5
XLogP: 1.8
The molecule is a tetrapeptide composed of L-aspartic acid, L-phenylalanine and two L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-phenylalanine and a L-valine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILES: CC(C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring2][#C][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][P][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H34N4O7/c1-12(2)18(22(32)27-19(13(3)4)23(33)34)26-21(31)16(10-14-8-6-5-7-9-14)25-20(30)15(24)11-17(28)29/h5-9,12-13,15-16,18-19H,10-11,24H2,1-4H3,(H,25,30)(H,26,31)(H,27,32)(H,28,29)(H,33,34)/t15-,16-,18-,19-/m0/s1
Topological polar surface area: 188.0
XLogP: -3.3
The molecule is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a polyphenol, a primary alcohol and a secondary alcohol.
IUPAC name: 2-[4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5,7-dihydroxychromen-4-one
SMILES: COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][Ring2][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][C][=C][Ring2][Ring1][Branch1][O][C][=C][C][=C][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26-/m0/s1
Topological polar surface area: 164.0
XLogP: 2.8
The molecule is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxytetracosanoic acid. It is a hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a cerebronic acid. It is a conjugate acid of a 2-hydroxytetracosanoyl-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] 2-hydroxytetracosanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(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
SELFIES: [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][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]
InChI: InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(53)44(58)74-28-27-47-35(54)25-26-48-42(57)39(56)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-38(69-71(59,60)61)37(55)43(68-34)52-32-51-36-40(46)49-31-50-41(36)52/h31-34,37-39,43,53,55-56H,4-30H2,1-3H3,(H,47,54)(H,48,57)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33?,34-,37-,38-,39+,43-/m1/s1
Topological polar surface area: 409.0
XLogP: 5.3
The molecule is a member of the class of dafachronic acids that is (25S)-5alpha-cholestan-26-oic acid which is substituted at position 3 by an oxo group and which contains double bonds at the 1-2 and 7-8 positions. Found in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a member of dafachronic acids, a 3-oxo-Delta(1) steroid and a 3-oxo Delta(7)-steroid.
IUPAC name: (2S,6R)-6-[(5S,9S,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-4,5,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
SMILES: C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][=N][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C][=C][C][C@H1][C][C][=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/C27H40O3/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/h9,12,14,17-19,22-24H,5-8,10-11,13,15-16H2,1-4H3,(H,29,30)/t17-,18+,19+,22-,23+,24+,26+,27-/m1/s1
Topological polar surface area: 54.4
XLogP: 6.6
The molecule is a delta-lactone that is 3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-one substituted by a hydroxy group at position 3 and propenyl groups at positions 5 and 7. Isolated from the fermantation broth of Myceliophthora lutea TF-0409, it exhibits broad spectrum activity against cultured tumor cell lines, including adriamycin-resistant HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, an organic heterobicyclic compound and a secondary alcohol.
IUPAC name: 3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one
SMILES: C/C=C/C1OC(/C=C/C)C2OC(=O)C(O)C=C12
SELFIES: [C][/C][=C][/C][O][C][Branch1][Ring2][/C][=C][/C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][Ring1][=C][Ring1][Branch2]
InChI: InChI=1S/C13H16O4/c1-3-5-10-8-7-9(14)13(15)17-12(8)11(16-10)6-4-2/h3-7,9-12,14H,1-2H3/b5-3+,6-4+
Topological polar surface area: 55.8
XLogP: 0.9
The molecule is a rutinoside consisting of cyanidin having the rutinosyl group at the 3-position. It is an anthocyanin cation, a disaccharide derivative, a member of benzenes and a rutinoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-rutinoside betaine.
IUPAC name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring2][Ring2][O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O+1][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
Topological polar surface area: 240.0
The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside].
IUPAC name: 4-[3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2,6-dihydroxyphenolate
SMILES: C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc([O-])cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][N][O][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1][=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@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C27H30O17/c1-7-16(33)21(38)25(44-26-22(39)20(37)18(35)14(6-28)42-26)27(40-7)43-24-19(36)15-10(30)4-9(29)5-13(15)41-23(24)8-2-11(31)17(34)12(32)3-8/h2-5,7,14,16,18,20-22,25-35,37-39H,6H2,1H3/p-1/t7-,14+,16-,18+,20-,21+,22+,25+,26-,27-/m0/s1
Topological polar surface area: 289.0
XLogP: -0.4
The molecule is a branched amino pentasaccharide comprising alpha-N-acetylneuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->4) and (1->6), to the galactosamine residue of which is also linked (1->3) a beta-D-galactosyl residue.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][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@@H1][Branch2][#Branch1][=Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][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][Ring2][C@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][=Branch1][C][O]
InChI: InChI=1S/C39H65N3O29/c1-10(47)40-19-13(50)4-39(38(61)62,70-32(19)22(52)14(51)5-43)71-33-24(54)16(7-45)66-37(29(33)59)68-30-17(8-46)67-35(20(26(30)56)41-11(2)48)63-9-18-25(55)31(21(34(60)64-18)42-12(3)49)69-36-28(58)27(57)23(53)15(6-44)65-36/h13-37,43-46,50-60H,4-9H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34-,35+,36-,37-,39-/m0/s1
Topological polar surface area: 511.0
XLogP: -10.9
The molecule is a 1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl group at C-1 is specified as hexadecyl. It is a tautomer of a 1-hexadecyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: 2-aminoethyl [(2R)-3-hexadecoxy-2-hydroxypropyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C21H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h21,23H,2-20,22H2,1H3,(H,24,25)/t21-/m1/s1
Topological polar surface area: 111.0
XLogP: 2.7
The molecule is a guanidinium ion that is the conjugate acid of methylguanidine; major species at pH 7.3. It is a conjugate acid of a methylguanidine.
IUPAC name: diaminomethylidene(methyl)azanium
SMILES: CNC(N)=[NH2+]
SELFIES: [C][N][C][Branch1][C][N][=NH2+1]
InChI: InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1
Topological polar surface area: 66.0
XLogP: -1.3
The molecule is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of undecanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate acid of an undecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-undecanoylsulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(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-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h19-21,25-27,31,42-43H,4-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-4/t21-,25-,26-,27+,31-/m1/s1
Topological polar surface area: 400.0
XLogP: -1.3
The molecule is a (2R)-2-hydroxy monocarboxylic acid anion that is the conjugate base of (2R)-3-(3,4-dihydroxyphenyl)lactic acid, obtained by deprotonation of the carboxy group. It is a (2R)-2-hydroxy monocarboxylic acid anion and a 3-(3,4-dihydroxyphenyl)lactate. It is a conjugate base of a (2R)-3-(3,4-dihydroxyphenyl)lactic acid.
IUPAC name: (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
SMILES: O=C(O)[C@H](O)Cc1ccc([O-])c(O)c1
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1/t8-/m1/s1
Topological polar surface area: 101.0
XLogP: 0.4
The molecule is a phosphatidylcholine (22:4/20:4) which carries a (6Z,9Z,12Z,15Z)-22-oxodocosa-6,9,12,15-tetraen-22-yl group at position 1 and a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl group at position 2.
IUPAC name: [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
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][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][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][C][C]
InChI: InChI=1S/C50H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,25,27,29-32,35,37,48H,6-13,18-19,24,26,28,33-34,36,38-47H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,27-25-,31-29-,32-30-,37-35-/t48-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.9
The molecule is an anthocyanidin cation that is cyanidin substituted by a hydroxy group at position 6. It derives from a cyanidin cation.
IUPAC name: 2-(3,4-dihydroxyphenyl)chromenylium-3,5,6,7-tetrol
SMILES: Oc1ccc(-c2[o+]c3cc(O)c(O)c(O)c3cc2O)cc1O
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=O+1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][Ring1][=N][O][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)15-11(19)4-7-12(22-15)5-10(18)14(21)13(7)20/h1-5H,(H5-,16,17,18,19,20,21)/p+1
Topological polar surface area: 122.0
The molecule is a sesquiterpene lactone containing two epoxide groups and two tertiary hydroxy groups that has been isolated from the roots of Coriaria nepalensis. It has a role as a plant metabolite. It is a tertiary alcohol, a diol, a sesquiterpene lactone, an organic heterotetracyclic compound, a spiro-epoxide and a bridged compound.
IUPAC name: (1S,2R,3S,5R,6R,7R,9S,12S)-2-hydroxy-12-(2-hydroxypropan-2-yl)-7-methylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
SMILES: CC(C)(O)[C@@H]1[C@@H]2C[C@]3(C)[C@@](O)([C@H]4O[C@H]4[C@]34CO4)[C@H]1C(=O)O2
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@@H1][C@@H1][C][C@][Branch1][C][C][C@@][Branch1][C][O][Branch1][=N][C@H1][O][C@H1][Ring1][Ring1][C@][Ring1][Branch2][C][O][Ring1][Ring1][C@H1][Ring1][=C][C][=Branch1][C][=O][O][Ring1][S]
InChI: InChI=1S/C15H20O6/c1-12(2,17)7-6-4-13(3)14(5-19-14)9-10(21-9)15(13,18)8(7)11(16)20-6/h6-10,17-18H,4-5H2,1-3H3/t6-,7+,8+,9+,10-,13-,14+,15-/m0/s1
Topological polar surface area: 91.8
XLogP: -0.9
The molecule is a member of the class of benzoic acids that is 4-phenoxybenzoic acid in which the hydrogens ortho to the phenoxy group are substituted by butylamino and sulfamoyl groups. Bumetanide is a diuretic, and is used for treatment of oedema associated with congestive heart failure, hepatic and renal disease. It has a role as a diuretic and an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a sulfonamide, an amino acid and a member of benzoic acids.
IUPAC name: 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid
SMILES: CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
SELFIES: [C][C][C][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
Topological polar surface area: 127.0
XLogP: 2.8