introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a purine 2',3'-dideoxyribonucleoside in which the nucleobase component is specified as adenine. It has a role as an EC 4.6.1.1 (adenylate cyclase) inhibitor and an EC 3.5.4.4 (adenosine deaminase) inhibitor. It is a purine 2',3'-dideoxyribonucleoside and a member of adenosines.
IUPAC name: [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
SMILES: Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1]
InChI: InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1
Topological polar surface area: 99.1
XLogP: -0.2
The molecule is a member of the class of pyrimidones that is 4-amino-5-hydroxy-2,5-dihydropyrimidin-2-one in which the hydrogen at position 6 by a 5-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, an aminopyrimidine, a ring assembly and a hydroxypyrimidine.
IUPAC name: 4-amino-5-hydroxy-6-(5-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-5H-pyrimidin-2-one
SMILES: CC1=CN=C(O)NC1C1=NC(O)=NC(=N)C1O
SELFIES: [C][C][=C][N][=C][Branch1][C][O][N][C][Ring1][#Branch1][C][=N][C][Branch1][C][O][=N][C][=Branch1][C][=N][C][Ring1][Branch2][O]
InChI: InChI=1S/C9H11N5O3/c1-3-2-11-8(16)12-4(3)5-6(15)7(10)14-9(17)13-5/h2,4,6,15H,1H3,(H2,10,14,17)(H2,11,12,16)
Topological polar surface area: 129.0
XLogP: -2.2
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,5-dihydroxybenzoic acid. It derives from a 2,5-dihydroxybenzoic acid. It is a conjugate acid of a 2,5-dihydroxybenzoyl-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] 2,5-dihydroxybenzenecarbothioate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1cc(O)ccc1O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 429.0
XLogP: -4.1
The molecule is 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid that has S configuration. It has a role as an antibacterial drug, an antiinfective agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an enantiomer of a (R)-temafloxacin.
IUPAC name: 1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILES: C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1
SELFIES: [C][C@H1][C][N][Branch2][Ring2][Branch2][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][N][Ring2][Ring1][=N]
InChI: InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)/t11-/m0/s1
Topological polar surface area: 72.9
XLogP: 0.6
The molecule is the monoprotonated form of 2,7-dimethylacridine-3,6-diamine. It has a role as a fluorochrome. It is a member of aminoacridines and an acridinium ion.
IUPAC name: 2,7-dimethylacridine-3,6-diamine;hydron
SMILES: Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1N
SELFIES: [C][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][NH3+1][C][=C][Ring1][Branch2][N][=C][Ring1][N][C][=C][Ring1][S][N]
InChI: InChI=1S/C15H15N3/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16/h3-7H,16-17H2,1-2H3/p+1
Topological polar surface area: 64.9
The molecule is a carbotricyclic compound and sesquiterpenoid tertiary alcohol that is tricyclo[5.3.1.0(3,8)]undecan-3-ol which is substituted at positions 2, 2, 6 and 8 by methyl groups (the 1R,3R,6S,7S,8S-diastereoisomer). It is a tertiary alcohol, a sesquiterpenoid and a carbotricyclic compound.
IUPAC name: (1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol
SMILES: C[C@H]1CC[C@@]2(O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@H]1C3
SELFIES: [C][C@H1][C][C][C@@][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][Ring1][#Branch1]
InChI: InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1
Topological polar surface area: 20.2
XLogP: 4.1
The molecule is a pyrimidone that is thymine which is substituted at position 6 by a [(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl group. It is a pyrimidone and a primary alcohol. It derives from a thymine.
IUPAC name: 6-[[(4R,5R)-4-(hydroxymethyl)-5-methyl-2,6-dioxo-1,3-diazinan-5-yl]methyl]-5-methyl-1H-pyrimidine-2,4-dione
SMILES: Cc1c(O)nc(O)nc1C[C@@]1(C)C(O)=NC(O)=N[C@H]1CO
SELFIES: [C][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][C][C@@][Branch1][C][C][C][Branch1][C][O][=N][C][Branch1][C][O][=N][C@H1][Ring1][=Branch2][C][O]
InChI: InChI=1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1
Topological polar surface area: 137.0
XLogP: -1.9
The molecule is the N-amidino derivative of glycine. It has a role as a human metabolite, a mouse metabolite, a nutraceutical, a rat metabolite and a bacterial metabolite. It is a conjugate acid of a guanidinoacetate. It is a tautomer of a guanidinoacetic acid zwitterion.
IUPAC name: 2-(diaminomethylideneamino)acetic acid
SMILES: N=C(N)NCC(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
Topological polar surface area: 102.0
XLogP: -1.6
The molecule is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which C-3 is methyl-substituted and C-5 is substituted by a carbamimidamido group. It contains a guanidino group. It derives from a valeric acid. It is a tautomer of a 5-guanidino-3-methyl-2-oxopentanoic acid zwitterion.
IUPAC name: 5-(diaminomethylideneamino)-3-methyl-2-oxopentanoic acid
SMILES: CC(CCNC(=N)N)C(=O)C(=O)O
SELFIES: [C][C][Branch1][=Branch2][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10)
Topological polar surface area: 119.0
XLogP: -1.0
The molecule is a glycoside phosphate that is salicin bearing an O-phospho group at position 6. It derives from a salicin. It is a conjugate acid of a salicin-6-phosphate(2-).
IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1
Topological polar surface area: 166.0
XLogP: -2.9
The molecule is an O-acyl-L-carnitine in which the acyl group is specified as 3-hydroxyvaleryl. It has a role as a human metabolite. It derives from a 3-hydroxypentanoic acid.
IUPAC name: (3R)-3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: CCC(O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C12H23NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,14H,5-8H2,1-4H3/t9?,10-/m1/s1
Topological polar surface area: 86.7
XLogP: 0.6
The molecule is a crystalline complex formed from a 1:1 mixture of melamine and cyanuric (isocyanuric) acid, held together by an extensive two-dimensional network of hydrogen bonds between the two compounds. It contains a melamine and an isocyanuric acid.
IUPAC name: 1,3,5-triazinane-2,4,6-trione;1,3,5-triazine-2,4,6-triamine
SMILES: N=c1[nH]c(=N)[nH]c(=N)[nH]1.Oc1nc(O)nc(O)n1
SELFIES: [N][=C][NH1][C][=Branch1][C][=N][NH1][C][=Branch1][C][=N][NH1][Ring1][Branch2].[O][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2]
InChI: InChI=1S/C3H6N6.C3H3N3O3/c4-1-7-2(5)9-3(6)8-1;7-1-4-2(8)6-3(9)5-1/h(H6,4,5,6,7,8,9);(H3,4,5,6,7,8,9)
Topological polar surface area: 204.0
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
IUPAC name: (1S,7E,9S,11E,13S,16S,17R,18S)-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,6,20-tetrone
SMILES: C/C1=C\[C@@H](C)C/C=C/[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N=C(O)[C@]32C(=O)CCC(=O)C1=O
SELFIES: [C][/C][=C][\C@@H1][Branch1][C][C][C][/C][=C][/C@H1][C][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][C@H1][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@][Ring1][S][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][Ring2][Ring2][Branch1][=O]
InChI: InChI=1S/C32H36N2O5/c1-18-7-6-8-23-14-22(17-35)20(3)29-26(15-21-16-33-25-10-5-4-9-24(21)25)34-31(39)32(23,29)28(37)12-11-27(36)30(38)19(2)13-18/h4-6,8-10,13-14,16,18,20,23,26,29,33,35H,7,11-12,15,17H2,1-3H3,(H,34,39)/b8-6+,19-13+/t18-,20+,23-,26-,29-,32+/m0/s1
Topological polar surface area: 116.0
XLogP: 3.1
The molecule is a member of pyrrolidines, a member of (trifluoromethyl)benzenes and an organochlorine compound. It has a role as a carotenoid biosynthesis inhibitor, an agrochemical and a herbicide.
IUPAC name: 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES: O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1
SELFIES: [O][=C][C][Branch1][C][Cl][C][Branch1][Ring1][C][Cl][C][N][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
InChI: InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2
Topological polar surface area: 20.3
XLogP: 3.4
The molecule is a pyridine nucleotide having pyridinium-3,5-bisthiocarboxylic acid as the nucleobase. It is a nucleoside 5'-monophosphate, a pyridine nucleotide and a monothiocarboxylic acid. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3,5-bisthiocarboxylate mononucleotide(3-).
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3,5-dicarbothioic S-acid
SMILES: O=C(S)c1cc(C(=O)S)c[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
SELFIES: [O][=C][Branch1][C][S][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][S][=C][N+1][Branch2][Ring1][Branch2][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][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C12H14NO9PS2/c14-8-7(4-21-23(18,19)20)22-10(9(8)15)13-2-5(11(16)24)1-6(3-13)12(17)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,24,25)/p+1/t7-,8-,9-,10-/m1/s1
Topological polar surface area: 157.0
XLogP: -2.2
The molecule is an alpha-diketone that is pentane substituted at the 2- and 3-positions by oxo groups. It has a role as a flavouring agent. It is an alpha-diketone and a methyl ketone. It derives from a hydride of a pentane.
IUPAC name: pentane-2,3-dione
SMILES: CCC(=O)C(C)=O
SELFIES: [C][C][C][=Branch1][C][=O][C][Branch1][C][C][=O]
InChI: InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
Topological polar surface area: 34.1
XLogP: 0.1
The molecule is a 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is the (S)-enantiomer of tosufloxacin. It is a conjugate base of a (S)-tosufloxacin(1+). It is an enantiomer of a (R)-tosufloxacin.
IUPAC name: 7-[(3S)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES: N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
SELFIES: [N][C@H1][C][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][N]
InChI: InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)/t10-/m0/s1
Topological polar surface area: 99.8
XLogP: 0.4
The molecule is a monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively. It has a role as a xenobiotic metabolite. It derives from an acetic acid.
IUPAC name: 2,2-diphenylacetic acid
SMILES: O=C(O)C(c1ccccc1)c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
Topological polar surface area: 37.3
XLogP: 3.1
The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-valine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-valine.
IUPAC name: (2S)-2-acetamido-3-methylbutanoate
SMILES: CC([O-])=N[C@H](C(=O)O)C(C)C
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1
Topological polar surface area: 69.2
XLogP: 0.7
The molecule is a C-nitro compound that is a chloramphenicol phosphonate hapten which acts as a transition state analogue for the hydrolysis of chloramphenicol esters mediated by the catalytic antibody 7C8. It has a role as a hapten. It is an organochlorine compound, a C-nitro compound and a trifluoroacetamide. It derives from a chloramphenicol.
IUPAC name: [(1R,2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-1-(4-nitrophenyl)propoxy]-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]phosphinic acid
SMILES: O=C(Nc1ccc(CP(=O)(O)O[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](CO)N=C(O)C(Cl)Cl)cc1)C(F)(F)F
SELFIES: [O][=C][Branch2][Branch1][Branch2][N][C][=C][C][=C][Branch2][Ring2][O][C][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C20H19Cl2F3N3O8P/c21-17(22)18(30)27-15(9-29)16(12-3-7-14(8-4-12)28(32)33)36-37(34,35)10-11-1-5-13(6-2-11)26-19(31)20(23,24)25/h1-8,15-17,29H,9-10H2,(H,26,31)(H,27,30)(H,34,35)/t15-,16-/m1/s1
Topological polar surface area: 171.0
XLogP: 2.1
The molecule is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is an enantiomer of a (1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. It is a tautomer of a (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.
IUPAC name: (1R,6S)-6-azaniumyl-5-oxocyclohex-2-ene-1-carboxylate
SMILES: N[C@@H]1C(=O)CC=C[C@H]1C(=O)O
SELFIES: [N][C@@H1][C][=Branch1][C][=O][C][C][=C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1
Topological polar surface area: 84.8
XLogP: -1.9
The molecule is an icosanoid anion that is the conjugate base of 12-HETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid.
IUPAC name: (5Z,8Z,10E,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
SMILES: CCCCC/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+
Topological polar surface area: 60.4
XLogP: 5.8
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-cyano-3,3-dimethylbutanoic acid with the amino group of 1-(2,4-dichlorophenyl)ethylamine. It is a dichlorobenzene, a monocarboxylic acid amide and a nitrile.
IUPAC name: 2-cyano-N-[1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide
SMILES: CC(N=C(O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl
SELFIES: [C][C][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)
Topological polar surface area: 52.9
XLogP: 4.3
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
IUPAC name: [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-[(E)-2-methylbut-2-enoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)/C(C)=C/C)CC[C@]21CO1)C1=CC(=O)OC1
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][=Branch2][C][C@@][Branch1][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Ring1][P][C@H1][Branch1][N][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C][C][C][C@][Ring2][Ring1][C][C][O][Ring1][Ring1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]
InChI: InChI=1S/C34H46O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9-10,14,21,25-27,29H,11-13,15-18H2,1-8H3/b19-9+,20-10+/t21-,25-,26+,27+,29-,32+,33+,34-/m1/s1
Topological polar surface area: 144.0
XLogP: 4.0
The molecule is a marine-derived polyketide endoperoxide that exhibits strong inhibitory activity against the opportunistic fungal pathogens Candida albicans, Cryptococcus neoformans and Aspergillus fumigatus. It has a role as an antifungal agent and a marine metabolite. It is a monocarboxylic acid, an organic peroxide, a member of dioxanes and a polyketide.
IUPAC name: 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid
SMILES: CC/C=C/C(CC)CCC[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1
SELFIES: [C][C][/C][=C][/C][Branch1][Ring1][C][C][C][C][C][C@@][Branch1][Ring1][C][C][C][C@H1][Branch1][Ring1][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O][Ring1][=C]
InChI: InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22)/b11-9+/t16?,17-,18-,20-/m0/s1
Topological polar surface area: 55.8
XLogP: 5.6
The molecule is a member of the class of acetamides that is the N-ethyl derivative of acetamide. It has a role as a metabolite.
IUPAC name: N-ethylacetamide
SMILES: CCN=C(C)O
SELFIES: [C][C][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)
Topological polar surface area: 29.1
XLogP: -0.1
The molecule is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (2E)-3-methylhex-2-enoic acid. It is a short-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (2E)-3-methylhex-2-enoic acid.
IUPAC name: (E)-3-methylhex-2-enoate
SMILES: CCC/C(C)=C/C(=O)[O-]
SELFIES: [C][C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/p-1/b6-5+
Topological polar surface area: 40.1
XLogP: 2.9
The molecule is a heparin disaccharide that is N-acetyl-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNAc It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate.
IUPAC name: (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][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][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C14H23NO12/c1-3(17)15-5-6(18)10(4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6-,7+,8+,9-,10-,11-,13+,14-/m1/s1
Topological polar surface area: 216.0
XLogP: -4.5
The molecule is a diadenosyl tetraphosphate compound having the two 5'-adenosyl residues attached at the P(1)- and P(4)-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Branch1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][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][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Topological polar surface area: 434.0
XLogP: -8.3