introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at posiitons 1 and 2 are specified respectively as hexadecanoyl and methyl. It has a role as a mouse metabolite. It is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine and a hexadecanoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
SELFIES: [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]
InChI: InChI=1S/C25H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(27)31-22-24(30-5)23-33-34(28,29)32-21-20-26(2,3)4/h24H,6-23H2,1-5H3/t24-/m1/s1
Topological polar surface area: 94.1
XLogP: 6.1
The molecule is a cyclohexenecarboxylic acid that is 1-cyclohexene-1-carboxylic acid carrying three hydroxy substituents at positions 3, 4 and 5. It has a role as a bacterial metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid and a hydroxy monocarboxylic acid.
IUPAC name: 3,4,5-trihydroxycyclohexene-1-carboxylic acid
SMILES: O=C(O)C1=CC(O)C(O)C(O)C1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2]
InChI: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)
Topological polar surface area: 98.0
XLogP: -1.7
The molecule is a sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)-naphthalene-1-sulfonic acid with the amino group of 4-nitrosobenzylamine. It has a role as a hapten and an allergen. It is a sulfonamide and a nitroso compound.
IUPAC name: 5-(dimethylamino)-N-[(4-nitrosophenyl)methyl]naphthalene-1-sulfonamide
SMILES: CN(C)c1cccc2c(S(=O)(=O)NCc3ccc(N=O)cc3)cccc12
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][N][=O][C][=C][Ring1][Branch2][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C19H19N3O3S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)26(24,25)20-13-14-9-11-15(21-23)12-10-14/h3-12,20H,13H2,1-2H3
Topological polar surface area: 87.2
XLogP: 3.3
The molecule is a phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl group. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has a role as a NMDA receptor antagonist and an anticonvulsant. It is a quinoxaline derivative, an organobromine compound, a secondary amino compound and a member of phosphonic acids. It contains a CGP 78608(1+).
IUPAC name: [(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid
SMILES: C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O
SELFIES: [C][C@@H1][Branch2][Ring1][#Branch2][N][C][C][=C][C][Branch1][C][Br][=C][C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][=N][=Ring1][Branch2][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C11H13BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20)/t5-/m0/s1
Topological polar surface area: 128.0
XLogP: -3.1
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of D-tartaric acid. It has a role as a metabolite. It derives from a cis-ferulic acid and a D-tartaric acid. It is an enantiomer of a (2R,3R)-cis-fertaric acid.
IUPAC name: (2S,3S)-2-hydroxy-3-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
SMILES: COc1cc(/C=C\C(=O)O[C@H](C(=O)O)[C@H](O)C(=O)O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][/C][=C][\C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3-/t11-,12-/m0/s1
Topological polar surface area: 151.0
XLogP: 0.4
The molecule is a monovalent inorganic anion obtained by deprotonation of hypobromous acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypobromous acid.
IUPAC name: hypobromite
SMILES: [O-]Br
SELFIES: [O-1][Br]
InChI: InChI=1S/BrO/c1-2/q-1
Topological polar surface area: 23.1
XLogP: 0.4
The molecule is a cembrane diterpenoid that is cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide substituted by a methoxy group at position 5. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and an ether.
IUPAC name: (4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
SMILES: C=C(C)/C1=C/C=C(\C)[C@H](OC)CC=C(C)C[C@@H]2C=C(CC1)C(=O)O2
SELFIES: [C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][\C][C@H1][Branch1][Ring1][O][C][C][C][=C][Branch1][C][C][C][C@@H1][C][=C][Branch1][=Branch1][C][C][Ring2][Ring1][C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C21H28O3/c1-14(2)17-8-7-16(4)20(23-5)11-6-15(3)12-19-13-18(10-9-17)21(22)24-19/h6-8,13,19-20H,1,9-12H2,2-5H3/b15-6?,16-7+,17-8+/t19-,20-/m1/s1
Topological polar surface area: 35.5
XLogP: 4.1
The molecule is an aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides.
IUPAC name: benzamide
SMILES: N=C(O)c1ccccc1
SELFIES: [N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
Topological polar surface area: 43.1
XLogP: 0.6
The molecule is a member of quinolines, a carbamate ester and a member of (trifluoromethyl)benzenes. It has a role as an anticholesteremic drug and a CETP inhibitor.
IUPAC name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
SELFIES: [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C@@H1][Branch2][Ring2][Branch2][N][Branch2][Ring1][=C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][=Branch1][C][=O][O][C][C][C@H1][Ring2][Ring2][C][C][C]
InChI: InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
Topological polar surface area: 59.1
XLogP: 7.0
The molecule is a pyrrolizine alkaloid that is seneciphylline in which the exocyclic double bond has been converted to the corresponding epoxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a spiro-epoxide, a tertiary alcohol and a tertiary amino compound. It derives from a seneciphylline.
IUPAC name: (1R,3'S,4S,7R,17R)-7-hydroxy-3',7-dimethyl-6-methylidenespiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
SMILES: C=C1C[C@@]2(O[C@H]2C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23
SELFIES: [C][=C][C][C@@][Branch1][=Branch1][O][C@H1][Ring1][Ring1][C][C][=Branch1][C][=O][O][C@@H1][C][C][N][C][C][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Branch1][Branch1][C][C][O][C@H1][Ring1][#C][Ring1][N]
InChI: InChI=1S/C18H23NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,11,13-14,22H,1,5-9H2,2-3H3/t11-,13+,14+,17+,18-/m0/s1
Topological polar surface area: 88.6
XLogP: -0.2
The molecule is a hydroxyisoflavanone that is the 2,3-dihydro derivative of biochanin A. It has a role as an antifungal agent and a metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from a biochanin A. It is a conjugate acid of a 2,3-dihydrobiochanin A(1-).
IUPAC name: 5,7-dihydroxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILES: COc1ccc(C2COc3cc(O)cc(O)c3C2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3
Topological polar surface area: 76.0
XLogP: 2.9
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxytetradecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxytetradecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3S)-3-hydroxytetradecanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCC[C@H](O)CC(=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@H1][Branch1][C][O][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/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23-,24+,28+,29+,30-,34+/m0/s1
Topological polar surface area: 421.0
XLogP: -1.1
The molecule is an organic sodium salt having 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzene-1-sulfonate as the counterion. Used as a plasma stain in Masson's trichrome. It has a role as a histological dye. It contains a Biebrich scarlet(2-).
IUPAC name: disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
SMILES: O=S(=O)([O-])c1ccc(N=Nc2ccc(N=Nc3c([O-])ccc4ccccc34)c(S(=O)(=O)O)c2)cc1.[Na+].[Na+]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][N][N][=N][C][=C][C][=C][Branch2][Ring1][Ring2][N][=N][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C].[Na+1].[Na+1]
InChI: InChI=1S/C22H16N4O7S2.2Na/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
Topological polar surface area: 201.0
The molecule is an aromatic ether, a member of chlorobenzenes and a C-nitro compound. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide.
IUPAC name: 1,3,5-trichloro-2-(4-nitrophenoxy)benzene
SMILES: O=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][P][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][=C][Ring1][S]
InChI: InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H
Topological polar surface area: 55.0
XLogP: 4.7
The molecule is a C7 sulfur-containing carboxylic acid. It is a sulfur-containing carboxylic acid and a carboxylic acid. It derives from an octanoic acid.
IUPAC name: 2-pentylsulfanylacetic acid
SMILES: CCCCCSCC(=O)O
SELFIES: [C][C][C][C][C][S][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14O2S/c1-2-3-4-5-10-6-7(8)9/h2-6H2,1H3,(H,8,9)
Topological polar surface area: 62.6
XLogP: 2.3
The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by amino and [(1R)-1-(1H-indol-3-yl)ethyl] groups, respectively. It has a role as a bacterial metabolite. It is a member of indoles, a member of 1,3-oxazoles and a primary amino compound. It is a conjugate base of a N-demethylindolmycin(1+).
IUPAC name: (5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4-one
SMILES: C[C@H](c1c[nH]c2ccccc12)[C@@H]1OC(=N)N=C1O
SELFIES: [C][C@H1][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][O][C][=Branch1][C][=N][N][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11+/m1/s1
Topological polar surface area: 80.5
XLogP: 1.7
The molecule is a prostaglandin H that consists of prostaglandin H2 bearing an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a prostaglandins H, a bridged compound, an olefinic compound, an organic peroxide, an oxylipin and a secondary alcohol. It derives from a prostaglandin H2. It is a conjugate acid of a 19-hydroxyprostaglandin H2(1-).
IUPAC name: (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILES: CC(O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2
SELFIES: [C][C][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][Ring1][=C][O][O][Ring1][Branch1]
InChI: InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h2,4,11-12,14-19,21-22H,3,5-10,13H2,1H3,(H,23,24)/b4-2-,12-11+/t14?,15-,16+,17+,18-,19+/m0/s1
Topological polar surface area: 96.2
XLogP: 2.2
The molecule is a dTDP-sugar having beta-L-evernitrose as the sugar component. It is a dTDP-sugar and a C-nitro compound. It derives from an evernitrose. It is a conjugate acid of a dTDP-beta-L-evernitrose(2-).
IUPAC name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6S)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] hydrogen phosphate
SMILES: CO[C@H]1[C@H](C)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(O)nc3=O)C[C@@H]2O)C[C@]1(C)[N+](=O)[O-]
SELFIES: [C][O][C@H1][C@H1][Branch1][C][C][O][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][C][C@][Ring2][Ring1][S][Branch1][C][C][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H29N3O15P2/c1-9-7-20(17(24)19-16(9)23)13-5-11(22)12(34-13)8-32-37(27,28)36-38(29,30)35-14-6-18(3,21(25)26)15(31-4)10(2)33-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,27,28)(H,29,30)(H,19,23,24)/t10-,11-,12+,13+,14+,15-,18-/m0/s1
Topological polar surface area: 245.0
XLogP: -2.6
The molecule is an organosulfonate oxoanion that is the conjugate base of tauroursocholic acid, obtained by the deprotonation of the sulfonic acid group. It is the major microspecies at pH 7.3. It has a role as a human metabolite and a rat metabolite. It is a conjugate base of a tauroursocholic acid.
IUPAC name: 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]amino]ethanesulfonate
SMILES: C[C@H](CCC([O-])=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][C][C][C][C][Branch1][C][O-1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21+,22+,24+,25+,26-/m1/s1
Topological polar surface area: 155.0
XLogP: 2.1
The molecule is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a methyl ester, a ring assembly and a dihydroxyanthraquinone.
IUPAC name: methyl 7-[2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-(2-methylpropanoyloxy)-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
SMILES: COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(ccc(C3(OC(=O)C(C)C)c4cccc(O)c4C(=O)c4c3cc(O)c(C(=O)OC)c4C)c1O)C2=O
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=C][Branch2][Branch1][#C][C][=C][C][Branch2][Branch1][Ring2][C][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring2][Ring1][C][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][=C][Ring2][Ring2][C][O][C][Ring2][Ring2][#Branch2][=O]
InChI: InChI=1S/C38H30O13/c1-14(2)35(46)51-38(19-8-7-9-22(39)30(19)34(45)26-16(4)28(37(48)50-6)24(41)13-21(26)38)20-11-10-17-29(32(20)43)33(44)25-15(3)27(36(47)49-5)23(40)12-18(25)31(17)42/h7-14,39-41,43H,1-6H3
Topological polar surface area: 211.0
XLogP: 7.5
The molecule is a dinitrophenol having the nitro groups at the 2- and 4-positions. It has a role as an oxidative phosphorylation inhibitor, a bacterial xenobiotic metabolite, an antiseptic drug and an allergen. It is a conjugate acid of a 2,4-dinitrophenol(1-).
IUPAC name: 2,4-dinitrophenol
SMILES: O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
Topological polar surface area: 112.0
XLogP: 1.7
The molecule is a nucleoside triphosphate analogue that is ATP in which one of the oxygens attached to 3-phosphate group is replaced by sulfur. It derives from an ATP and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate.
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphinothioyl hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[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][Ring1][O][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][=S][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 294.0
XLogP: -4.0
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxypentanoic acid. It derives from a valerate. It is a conjugate base of a 5-hydroxypentanoic acid.
IUPAC name: 5-hydroxypentanoate
SMILES: O=C([O-])CCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][O]
InChI: InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1
Topological polar surface area: 60.4
XLogP: 0.4
The molecule is a member of the class of indoles that is 1H-indole which is substituted at position 1 by a 5-fluoropentyl group and a position 3 by an o-fluorobenzoyl group. It is a selective agonist for the CB1 cannabinoid receptor; Ki values for the CB1 and CB2 receptors are 0.08 and 1.44 nM, respectively. It has a role as a cannabinoid receptor agonist. It is a member of indoles, an aromatic ketone, an organoiodine compound, an organofluorine compound and a synthetic cannabinoid.
IUPAC name: [1-(5-fluoropentyl)indol-3-yl]-(2-iodophenyl)methanone
SMILES: O=C(c1ccccc1I)c1cn(CCCCCF)c2ccccc12
SELFIES: [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][I][C][=C][N][Branch1][#Branch1][C][C][C][C][C][F][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1]
InChI: InChI=1S/C20H19FINO/c21-12-6-1-7-13-23-14-17(15-8-3-5-11-19(15)23)20(24)16-9-2-4-10-18(16)22/h2-5,8-11,14H,1,6-7,12-13H2
Topological polar surface area: 22.0
XLogP: 5.3
The molecule is a member of the class of 2,6-diaminopurines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by amino groups. It has a role as an antineoplastic agent. It is a primary amino compound and a member of 2,6-diaminopurines. It derives from an adenine.
IUPAC name: 7H-purine-2,6-diamine
SMILES: N=c1[nH]c2ncnc-2c(N)[nH]1
SELFIES: [N][=C][NH1][C][=N][C][=N][C][Ring1][Branch1][=C][Branch1][C][N][NH1][Ring1][#Branch2]
InChI: InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)
Topological polar surface area: 107.0
XLogP: -0.9
The molecule is a nucleobase analogue obtained by addition of an etheno group across positions 1 and N2 of guanine. It is an imidazopurine and a nucleobase analogue. It derives from a guanine.
IUPAC name: 1,4-dihydroimidazo[1,2-a]purin-9-one
SMILES: O=c1c2nc[nH]c2[nH]c2nccn12
SELFIES: [O][=C][C][N][=C][NH1][C][=Ring1][Branch1][NH1][C][=N][C][=C][N][Ring1][N][Ring1][Branch1]
InChI: InChI=1S/C7H5N5O/c13-6-4-5(10-3-9-4)11-7-8-1-2-12(6)7/h1-3H,(H,8,11)(H,9,10)
Topological polar surface area: 75.6
XLogP: 0.3
The molecule is a dipeptide that is the N-(L-phenylalanyl) derivative of L-serine. It has a role as a metabolite. It derives from a L-phenylalanine and a L-serine.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
SMILES: N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H16N2O4/c13-9(6-8-4-2-1-3-5-8)11(16)14-10(7-15)12(17)18/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1
Topological polar surface area: 113.0
XLogP: -3.7
The molecule is the tricyclic anthraquinone form of versicolorone. It is a versicolorone and a tetrahydroxyanthraquinone. It is a conjugate acid of a versicolorone(1-).
IUPAC name: 1,3,6,8-tetrahydroxy-2-(1-hydroxy-5-oxohexan-2-yl)anthracene-9,10-dione
SMILES: CC(=O)CCC(CO)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
SELFIES: [C][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][#C][=O]
InChI: InChI=1S/C20H18O8/c1-8(22)2-3-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3
Topological polar surface area: 152.0
XLogP: 1.4