introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of glucuronates and a dTDP-sugar. It has a role as a mouse metabolite. It derives from a D-glucuronate.
IUPAC name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxyoxane-2-carboxylate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)OC3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Branch1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][O][Ring2][Ring1][N][C][=Branch1][C][=O][N][=C][Ring2][Ring2][Ring1][O-1]
InChI: InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10-,11+,12-,15?/m0/s1
Topological polar surface area: 297.0
XLogP: -4.6
The molecule is a L-galactose 1-phosphate compound having beta-configuration about the anomeric centre. It derives from a beta-L-galactose. It is a conjugate acid of an alpha-L-galactose 1-phosphate(2-).
IUPAC name: [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
SMILES: O=P(O)(O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][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]
InChI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m0/s1
Topological polar surface area: 157.0
XLogP: -3.8
The molecule is a hydroxamic acid that is N-hydroxyacrylamide which is substituted at position 3 by a 2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl group (the E isomer). An orally available pan-histone deacetylase inhibitor with demonstrated activity in the treatment of advanced solid tumours. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and an antimalarial. It is an olefinic compound, a hydroxamic acid, a benzimidazole and a tertiary amino compound.
IUPAC name: (E)-3-[2-butyl-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILES: CCCCc1nc2cc(/C=C/C(O)=NO)ccc2n1CCN(CC)CC
SELFIES: [C][C][C][C][C][=N][C][=C][C][Branch1][=Branch2][/C][=C][/C][Branch1][C][O][=N][O][=C][C][=C][Ring1][N][N][Ring1][#C][C][C][N][Branch1][Ring1][C][C][C][C]
InChI: InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+
Topological polar surface area: 70.4
XLogP: 3.1
The molecule is a prostaglandin I that consists of prostaglandin I1 carrying an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a prostaglandins I, a secondary allylic alcohol, a triol and a hydroxy monocarboxylic acid. It derives from a prostaglandin I2. It is a conjugate acid of a 19-hydroxyprostaglandin I2(1-).
IUPAC name: (5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3,7-dihydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
SMILES: CC(O)CCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O
SELFIES: [C][C][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@H1][C][/C][=Branch1][#Branch2][=C][/C][C][C][C][=Branch1][C][=O][O][O][C@H1][Ring1][N][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C20H32O6/c1-13(21)5-4-6-14(22)9-10-16-17-11-15(7-2-3-8-20(24)25)26-19(17)12-18(16)23/h7,9-10,13-14,16-19,21-23H,2-6,8,11-12H2,1H3,(H,24,25)/b10-9+,15-7-/t13?,14-,16+,17+,18+,19-/m0/s1
Topological polar surface area: 107.0
XLogP: 1.4
The molecule is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a 4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl group, while the other has been substituted by a (2-carboxyphenyl)sulfonyl group. It has a role as a herbicide. It is a N-sulfonylurea, a member of benzoic acids, an aromatic ether and a diamino-1,3,5-triazine.
IUPAC name: 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid
SMILES: CCOc1nc(=NC)nc(N=C(O)NS(=O)(=O)c2ccccc2C(=O)O)[nH]1
SELFIES: [C][C][O][C][=N][C][=Branch1][Ring1][=N][C][N][=C][Branch2][Ring1][O][N][=C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][NH1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C14H16N6O6S/c1-3-26-14-18-11(15-2)16-12(19-14)17-13(23)20-27(24,25)9-7-5-4-6-8(9)10(21)22/h4-7H,3H2,1-2H3,(H,21,22)(H3,15,16,17,18,19,20,23)
Topological polar surface area: 181.0
XLogP: 1.5
The molecule is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid. It has a role as a human metabolite. It is an icosanoid anion, an icosatetraenoate and a long-chain fatty acid anion. It derives from an 11-HPETE(1-). It is a conjugate base of an arachidonic acid.
IUPAC name: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 40.1
XLogP: 6.9
The molecule is a hydrate that is the dihydrate form of sodium nitroprusside. It has a role as a nitric oxide donor and a vasodilator agent. It contains a sodium nitroprusside.
IUPAC name: disodium;iron(4+);nitroxyl anion;pentacyanide;dihydrate
SMILES: O.O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[N-]=O.[Na+].[Na+]
SELFIES: [O].[O].[C-1][#N].[C-1][#N].[C-1][#N].[C-1][#N].[C-1][#N].[Fe+4].[N-1][=O].[Na+1].[Na+1]
InChI: InChI=1S/5CN.Fe.NO.2Na.2H2O/c5*1-2;;1-2;;;;/h;;;;;;;;;2*1H2/q5*-1;+4;-1;2*+1;;
Topological polar surface area: 139.0
The molecule is a beta-amino-acid anion that is the conjugate base of 3-amino-3-(4-hydroxyphenyl)propanoic acid, arising from deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a 3-amino-3-(4-hydroxyphenyl)propanoic acid.
IUPAC name: 3-amino-3-(4-hydroxyphenyl)propanoate
SMILES: NC(CC(=O)O)c1ccc([O-])cc1
SELFIES: [N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1
Topological polar surface area: 86.4
XLogP: -1.1
The molecule is an enamide obtained by the fromal condensation of 2-methylpropanamine with dodeca-2,6,8,10-tetraenoic acid (the 2E,6E,8E,10E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a plant metabolite. It is an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.
IUPAC name: (2E,6E,8E,10E)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide
SMILES: C/C=C/C=C/C=C/CC/C=C/C(O)=NCC(C)C
SELFIES: [C][/C][=C][/C][=C][/C][=C][/C][C][/C][=C][/C][Branch1][C][O][=N][C][C][Branch1][C][C][C]
InChI: InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8+,13-12+
Topological polar surface area: 29.1
XLogP: 4.2
The molecule is a dipeptide composed of L-alanine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-serine.
IUPAC name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid
SMILES: C[C@H](N)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1
Topological polar surface area: 113.0
XLogP: -4.3
The molecule is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 3. It derives from a benzoic acid. It is a conjugate acid of a 2,3-dimethylbenzoate.
IUPAC name: 2,3-dimethylbenzoic acid
SMILES: Cc1cccc(C(=O)O)c1C
SELFIES: [C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C]
InChI: InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)
Topological polar surface area: 37.3
XLogP: 2.8
The molecule is an enoate ester obtained by formal condensation of the hydroxy function of (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanol with the carboxy group of 4-methoxycinnamic acid. It has a role as an angiogenesis inhibitor. It is an enoate ester and an aldehyde. It derives from a fumagalone, a (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde and a 4-methoxycinnamic acid.
IUPAC name: [(1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILES: COc1ccc(/C=C/C(=O)O[C@@H]2CC[C@H](C=O)[C@@H](/C(C)=C/CCC(C)C)[C@@H]2OC)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C][C@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][=N][/C][Branch1][C][C][=C][/C][C][C][Branch1][C][C][C][C@@H1][Ring1][S][O][C][C][=C][Ring2][Ring1][=N]
InChI: InChI=1S/C26H36O5/c1-18(2)7-6-8-19(3)25-21(17-27)12-15-23(26(25)30-5)31-24(28)16-11-20-9-13-22(29-4)14-10-20/h8-11,13-14,16-18,21,23,25-26H,6-7,12,15H2,1-5H3/b16-11+,19-8+/t21-,23-,25-,26-/m1/s1
Topological polar surface area: 61.8
XLogP: 5.6
The molecule is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an isopropyl salicylate.
IUPAC name: propan-2-yl 2-[ethoxy-(propan-2-ylamino)phosphinothioyl]oxybenzoate
SMILES: CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
SELFIES: [C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)
Topological polar surface area: 88.9
XLogP: 4.1
The molecule is a cyclopropenone compound having phenyl substituents at the 2- and 3-positions. It has a role as a photosensitizing agent, a hapten and a drug allergen.
IUPAC name: 2,3-diphenylcycloprop-2-en-1-one
SMILES: O=c1c(-c2ccccc2)c1-c1ccccc1
SELFIES: [O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H
Topological polar surface area: 17.1
XLogP: 3.3
The molecule is a ceramide that is the N-stearoyl (octadecanoyl) derivative of eicosasphinganine. It is a C20 dihydroceramide and a N-stearoyl-sphingoid base.
IUPAC name: N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]octadecanamide
SMILES: CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)36(35-40)39-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1
Topological polar surface area: 69.6
XLogP: 15.5
The molecule is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-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-[(2E,15Z,18Z,21Z,24Z)-triaconta-2,15,18,21,24-pentaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC/C=C/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][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/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,30-31,38-40,44-46,50,61-62H,4-7,10,13,16,19-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/b9-8-,12-11-,15-14-,18-17-,31-30+/t40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 400.0
XLogP: 5.8
The molecule is the cationic form of 10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridine. It has a role as a fluorochrome. It is a member of aminoacridines, a monocarboxylic acid and an acridinium ion.
IUPAC name: 4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoic acid
SMILES: CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCC(=O)O)c2c1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=N+1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C21H25N3O2/c1-22(2)17-9-7-15-12-16-8-10-18(23(3)4)14-20(16)24(19(15)13-17)11-5-6-21(25)26/h7-10,12-14H,5-6,11H2,1-4H3/p+1
Topological polar surface area: 47.7
XLogP: 3.7
The molecule is an organic cation obtained by protonation of the free amino group of any N-monoacetylalkane-alpha,omega-diamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-monoacetylalkane-alpha,omega-diamine.
IUPAC name: 3-acetamidopropylazanium
SMILES: CC(O)=NCCC[NH3+]
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][NH3+1]
InChI: InChI=1S/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)/p+1
Topological polar surface area: 56.7
XLogP: -1.0
The molecule is a branched hexasaccharide comprised of five alpha-D-mannose residues linked as shown and also to a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (3-deoxy-D-manno-oct-2-ulosonic acid; Kdo) residue at the reducing end, corresponding to the core oligosaccharide of the phytopathogenic bacterium Rhizobacterium radiobacter strain Rv3.
IUPAC name: (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@@]1(O)C[C@@H](O)[C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]([C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C@@][Branch1][C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Branch2][Ring2][O][C@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][O][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][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][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Ring2][Branch1][=Branch1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][=Branch1][Ring2]
InChI: InChI=1S/C38H64O33/c39-2-9(45)28-27(8(44)1-38(60,71-28)37(58)59)67-34-26(57)29(19(50)14(66-34)7-61-32-24(55)20(51)15(46)10(3-40)62-32)68-35-31(23(54)18(49)12(5-42)64-35)70-36-30(22(53)17(48)13(6-43)65-36)69-33-25(56)21(52)16(47)11(4-41)63-33/h8-36,39-57,60H,1-7H2,(H,58,59)/t8-,9-,10-,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-,38-/m1/s1
Topological polar surface area: 543.0
XLogP: -11.9
The molecule is a member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine.
IUPAC name: 5H-imidazo[2,1-b][1,3]oxazine
SMILES: C1=COc2nccn2C1
SELFIES: [C][=C][O][C][=N][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2]
InChI: InChI=1S/C6H6N2O/c1-3-8-4-2-7-6(8)9-5-1/h1-2,4-5H,3H2
Topological polar surface area: 27.0
XLogP: 0.4
The molecule is a cembrane diterpenoid obtained by regio- and stereoselective hydration of the exocyclic double bond of cembrene C. It has a role as a bacterial metabolite and a coral metabolite. It is a macrocycle, a cembrane diterpenoid, a tertiary alcohol and an olefinic compound. It derives from a cembrene C.
IUPAC name: 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-ol
SMILES: C/C1=C\CC/C(C)=C/C[C@H](C(C)(C)O)CC/C(C)=C/CC1
SELFIES: [C][/C][=C][\C][C][/C][Branch1][C][C][=C][/C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][/C][Branch1][C][C][=C][/C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H34O/c1-16-8-6-10-17(2)12-14-19(20(4,5)21)15-13-18(3)11-7-9-16/h8,11-12,19,21H,6-7,9-10,13-15H2,1-5H3/b16-8+,17-12+,18-11+/t19-/m0/s1
Topological polar surface area: 20.2
XLogP: 4.4
The molecule is a C-nitro compound in which the nitro group is attached at C-4 of m-cresol. It derives from a m-cresol.
IUPAC name: 3-methyl-4-nitrophenol
SMILES: Cc1cc(O)ccc1[N+](=O)[O-]
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3
Topological polar surface area: 66.0
XLogP: 2.5
The molecule is a HPETE in which the hydroxy group is located at position 9 with the four double bonds at positions 5, 7, 11 and 14 (the 5Z,7E,11Z,14Z geoisomer). It is a conjugate acid of a 9-HPETE(1-).
IUPAC name: (5Z,7E,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][Branch1][=N][/C][=C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+
Topological polar surface area: 66.8
XLogP: 5.2
The molecule is a hexasaccharide derivative consisting of an alpha-D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries at O-3 an beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)]-N-acetyl-beta-D-galactosaminyl branched pentasaccharide unit.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-(5-aminopentoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](OCCCCCN)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][=Branch1][Ring2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O][C@@H1][Ring2][Branch1][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C45H79N3O31/c1-14(55)47-22-37(77-43-31(64)28(61)24(57)16(8-49)71-43)26(59)18(10-51)69-40(22)75-35-20(12-53)74-45(33(66)30(35)63)76-36-21(13-54)73-41(79-39-27(60)19(11-52)70-42(34(39)67)68-7-5-3-4-6-46)23(48-15(2)56)38(36)78-44-32(65)29(62)25(58)17(9-50)72-44/h16-45,49-54,57-67H,3-13,46H2,1-2H3,(H,47,55)(H,48,56)/t16-,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+,43+,44+,45-/m1/s1
Topological polar surface area: 539.0
XLogP: -11.0
The molecule is a nitrosamine that has butyl and 4-hydroxybutyl substituents. In mice, it causes high-grade, invasive cancers in the urinary bladder, but not in any other tissues. It has a role as a carcinogenic agent. It is a nitrosamine and a primary alcohol.
IUPAC name: N-butyl-N-(4-hydroxybutyl)nitrous amide
SMILES: CCCCN(CCCCO)N=O
SELFIES: [C][C][C][C][N][Branch1][=Branch1][C][C][C][C][O][N][=O]
InChI: InChI=1S/C8H18N2O2/c1-2-3-6-10(9-12)7-4-5-8-11/h11H,2-8H2,1H3
Topological polar surface area: 52.9
XLogP: 1.4
The molecule is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite and a rat metabolite. It derives from a (15Z)-tetracosenoic acid.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enyl] dihydrogen phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)O)[C@H](O)/C=C/CCCCCCCCCCCCC
SELFIES: [C][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][=N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H82NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44H,3-16,19-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)/b18-17-,37-35+/t40-,41+/m0/s1
Topological polar surface area: 116.0
XLogP: 15.2