introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of 1,3-thiazoles that is 4-(1,3-thiazol-2-yl)piperidine in which the piperidine amino group is substituted by a [3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl group and position 4 of the thiazole ring is substituted by a 5-{2-chloro-6-[(methylsulfonyl)oxy]phenyl}-4,5-dihydro-1,2-oxazol-3-yl group. It is an organofluorine compound, a member of 1,3-thiazoles, a N-acylpiperidine, an isoxazoline, a member of pyrazoles, a tertiary carboxamide, a member of monochlorobenzenes and a methanesulfonate ester.
IUPAC name: [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate
SMILES: CS(=O)(=O)Oc1cccc(Cl)c1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][Branch2][Ring2][S][C][=C][S][C][Branch2][Ring2][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][Branch2][C][Branch1][C][F][F][C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=Branch2][=N][O][Ring2][Ring1][=C]
InChI: InChI=1S/C25H24ClF4N5O5S2/c1-42(37,38)40-19-4-2-3-14(26)22(19)20-10-15(33-39-20)17-12-41-25(31-17)13-5-7-34(8-6-13)21(36)11-35-18(24(29)30)9-16(32-35)23(27)28/h2-4,9,12-13,20,23-24H,5-8,10-11H2,1H3
Topological polar surface area: 153.0
XLogP: 4.4
The molecule is a phosphosphingolipid that is phytosphingosine bearing a phospho group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a phytosphingosine. It is a conjugate acid of a phytosphingosine 1-phosphate(1-).
IUPAC name: [(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] dihydrogen phosphate
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17+,18-/m0/s1
Topological polar surface area: 133.0
XLogP: 1.3
The molecule is an L-tyrosine derivative that is O-methyl-L-tyrosine carrying additional hydroxy and methyl substituents at positions 3 and 5 respectively. It has a role as a bacterial metabolite. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 3-hydroxy-O,5-dimethyl-L-tyrosine zwitterion.
IUPAC name: (2S)-2-amino-3-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
SMILES: COc1c(C)cc(C[C@H](N)C(=O)O)cc1O
SELFIES: [C][O][C][=C][Branch1][C][C][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][Ring1][=N][O]
InChI: InChI=1S/C11H15NO4/c1-6-3-7(4-8(12)11(14)15)5-9(13)10(6)16-2/h3,5,8,13H,4,12H2,1-2H3,(H,14,15)/t8-/m0/s1
Topological polar surface area: 92.8
XLogP: -1.4
The molecule is an organophosphate oxoanion arising from deprotonation of three of the four free triphosphate OH groups of farnesyl triphosphate; major species at pH 7.3. It is a conjugate base of a farnesyl triphosphate. It is a conjugate acid of a farnesyl triphosphate(4-).
IUPAC name: [oxido-[oxido-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-3/b14-9+,15-11+
Topological polar surface area: 168.0
XLogP: 1.2
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-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] (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosa-13,16,19,22-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC[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][=C][\C][/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][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/C49H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h8-9,11-12,14-15,17-18,35-38,42-44,48,57,60-61H,4-7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/b9-8-,12-11-,15-14-,18-17-/t37-,38-,42-,43-,44+,48-/m1/s1
Topological polar surface area: 409.0
XLogP: 3.8
The molecule is a nitrosamine that is N-nitrosodiethylamine in which one of the ethyl froups has been replaced by a 2-hydroxyethyl group. It is used to induce renal and liver tumours in rodents. It has a role as a carcinogenic agent. It is a nitrosamine and a primary alcohol. It derives from a N-nitrosodiethylamine.
IUPAC name: N-ethyl-N-(2-hydroxyethyl)nitrous amide
SMILES: CCN(CCO)N=O
SELFIES: [C][C][N][Branch1][Ring2][C][C][O][N][=O]
InChI: InChI=1S/C4H10N2O2/c1-2-6(5-8)3-4-7/h7H,2-4H2,1H3
Topological polar surface area: 52.9
XLogP: -0.1
The molecule is the beta-anomer of D-glucose 1-phosphate. It derives from a beta-D-glucose. It is a conjugate acid of a beta-D-glucose 1-phosphate(2-).
IUPAC name: [(2S,3R,4S,5S,6R)-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+/m1/s1
Topological polar surface area: 157.0
XLogP: -3.8
The molecule is an organic cation that is the conjugate acid of cyclohexyl isocyanide, arising from protonation of the negatively charged methylidyne carbon; major species at pH 7.3. It is a conjugate acid of a cyclohexyl isocyanide.
IUPAC name: cyclohexyl(methylidyne)azanium
SMILES: C#[N+]C1CCCCC1
SELFIES: [C][#N+1][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C7H12N/c1-8-7-5-3-2-4-6-7/h1,7H,2-6H2/q+1
Topological polar surface area: 4.4
XLogP: 1.7
The molecule is a dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of 5,6,7,8-tetrahydrofolic acid; major structure at pH 7.3 It is a tetrahydrofolate and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,7,8-tetrahydrofolic acid.
IUPAC name: (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILES: N=c1nc([O-])c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)N2
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][O]
InChI: InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t11?,12-/m0/s1
Topological polar surface area: 213.0
XLogP: 0.7
The molecule is alpha-D-Manp-(1->6)-D-Manp in which the anomeric configuration at the reducing end is beta. It has a role as an epitope.
IUPAC name: (2R,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][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(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/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 benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by an amino group. It is a benzopteridine, an aromatic amine, a tetrol and a primary amino compound. It derives from a riboflavin. It is a conjugate acid of an 8-amino-8-demethylriboflavin(1-).
IUPAC name: 8-amino-7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
SMILES: Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N
SELFIES: [C][C][=C][C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][N]
InChI: InChI=1S/C16H19N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5,17H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1
Topological polar surface area: 181.0
XLogP: -2.5
The molecule is a steroid ester resulting from the formal condensation of the carboxy group of propanoic acid with the 3beta and 17beta hydroxy groups of bolandiol. It is a diester, an anabolic androgenic steroid and a steroid ester. It derives from a bolandiol.
IUPAC name: [(3S,8R,9S,10R,13S,14S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
SMILES: CCC(=O)O[C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](OC(=O)CC)CC[C@@H]34)[C@H]2CC1
SELFIES: [C][C][C][=Branch1][C][=O][O][C@@H1][C][=C][C][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C][C][C@@H1][Ring1][#C][Ring1][O][C@H1][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3/t16-,17-,18+,19+,20-,21-,24-/m0/s1
Topological polar surface area: 52.6
XLogP: 5.0
The molecule is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-D-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N-(5'-phosphopyridoxyl)-D-alanine.
IUPAC name: (2R)-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)pyridin-4-yl]methylazaniumyl]propanoate
SMILES: Cc1ncc(COP(=O)(O)O)c(CN[C@H](C)C(=O)[O-])c1[O-]
SELFIES: [C][C][=N][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][N][C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1][O-1]
InChI: InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p-2/t7-/m1/s1
Topological polar surface area: 162.0
XLogP: -3.4
The molecule is tetraanion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid arising from deprotonation of the diphosphate and glutamate carboxy groups; major species at pH 7.3. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid.
IUPAC name: (2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioate
SMILES: CC([O-])=N[C@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C([O-])=N[C@H](CCC(=O)[O-])C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C][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][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O-1][=N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-4/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27?/m0/s1
Topological polar surface area: 434.0
XLogP: -6.0
The molecule is a cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. It has a role as an antibacterial drug. It is a cephalosporin and a ketoxime.
IUPAC name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: C=CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)/C(=N\O)c3csc(=N)[nH]3)[C@H]2SC1
SELFIES: [C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][/C][=Branch1][Ring1][=N][\O][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1][C@H1][Ring1][P][S][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1
Topological polar surface area: 212.0
XLogP: 0.0
The molecule is an aromatic amine that is diphenylmethane substituted at the 4-position of each benzene ring by an amino group. It has a role as a carcinogenic agent and an allergen. It derives from a hydride of a diphenylmethane.
IUPAC name: 4-[(4-aminophenyl)methyl]aniline
SMILES: Nc1ccc(Cc2ccc(N)cc2)cc1
SELFIES: [N][C][=C][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][=C]
InChI: InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2
Topological polar surface area: 52.0
XLogP: 1.6
The molecule is a monocarboxylic acid amide that is urea where one of the amino groups has been replaced with hydrazine. It is a monocarboxylic acid amide, a one-carbon compound, a member of ureas and a carbohydrazide.
IUPAC name: aminourea
SMILES: N=C(O)NN
SELFIES: [N][=C][Branch1][C][O][N][N]
InChI: InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)
Topological polar surface area: 81.1
XLogP: -1.8
The molecule is a class I yanuthone that is yanuthone E in which the sesquiterpenoid double bond furthest from the epoxycyclohexenone ring has undergone formal addition of water to give the corresponding tertiary alcohol. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a tertiary alcohol, a dicarboxylic acid monoester, a secondary alcohol and a triol. It derives from a yanuthone E and a 3-hydroxy-3-methylglutaric acid.
IUPAC name: 3-hydroxy-5-[[(1R,2R,6R)-2-hydroxy-6-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid
SMILES: C/C(=C\C[C@@]12O[C@@H]1[C@H](O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O)CC/C=C(\C)CCCC(C)(C)O
SELFIES: [C][/C][=Branch2][Ring2][#Branch2][=C][\C][C@@][O][C@@H1][Ring1][Ring1][C@H1][Branch1][C][O][C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][=C][C][Ring2][Ring1][Ring2][=O][C][C][/C][=C][Branch1][C][\C][C][C][C][C][Branch1][C][C][Branch1][C][C][O]
InChI: InChI=1S/C28H42O9/c1-18(10-7-12-26(3,4)34)8-6-9-19(2)11-13-28-21(29)14-20(24(33)25(28)37-28)17-36-23(32)16-27(5,35)15-22(30)31/h8,11,14,24-25,33-35H,6-7,9-10,12-13,15-17H2,1-5H3,(H,30,31)/b18-8+,19-11+/t24-,25-,27?,28+/m1/s1
Topological polar surface area: 154.0
XLogP: 1.7
The molecule is a member of the class of imidazopyridines that is the amide formed from the formal condensation of the carboxy group of 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid with the sulfonamide nitrogen of 2-chloro-5-methoxybenzene-1-sulfonamide. It has a role as a nematicide and an agrochemical. It is a monocarboxylic acid amide, an aromatic amide, a monomethoxybenzene, a member of monochlorobenzenes, an organofluorine pesticide, an imidazopyridine and a N-sulfonylcarboxamide.
IUPAC name: 8-chloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
SMILES: COc1ccc(Cl)c(S(=O)(=O)N=C(O)c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1
SELFIES: [C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Branch1][C][O][C][=C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][C][Cl][C][Ring1][O][=N][Ring1][=C][=C][Ring2][Ring1][O]
InChI: InChI=1S/C16H10Cl2F3N3O4S/c1-28-9-2-3-10(17)13(5-9)29(26,27)23-15(25)12-7-24-6-8(16(19,20)21)4-11(18)14(24)22-12/h2-7H,1H3,(H,23,25)
Topological polar surface area: 98.2
XLogP: 4.6
The molecule is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of arachidonic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine and a N-(fatty acyl)-L-alpha-amino acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-alaninate.
IUPAC name: (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=N[C@@H](C)C(=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][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h7-8,10-11,13-14,16-17,21H,3-6,9,12,15,18-20H2,1-2H3,(H,24,25)(H,26,27)/b8-7-,11-10-,14-13-,17-16-/t21-/m0/s1
Topological polar surface area: 66.4
XLogP: 6.0
The molecule is a long-chain fatty acid anion and the conjugate base of crepenynic acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a (9Z)-octadec-9-en-12-ynoic acid.
IUPAC name: (Z)-octadec-9-en-12-ynoate
SMILES: CCCCCC#CC/C=C\CCCCCCCC(=O)[O-]
SELFIES: [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/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b10-9-
Topological polar surface area: 40.1
XLogP: 7.0
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C
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][=N][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][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C45H87NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-31-34-41(49)46-38(36-53-45-44(52)43(51)42(50)40(35-47)54-45)39(48)33-30-27-24-21-19-20-23-26-29-32-37(2)3/h30,33,37-40,42-45,47-48,50-52H,4-29,31-32,34-36H2,1-3H3,(H,46,49)/b33-30+/t38-,39+,40+,42+,43-,44+,45+/m0/s1
Topological polar surface area: 149.0
XLogP: 13.7
The molecule is a member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group. It is a conjugate acid of a 2-nitrophenolate.
IUPAC name: 2-nitrophenol
SMILES: O=[N+]([O-])c1ccccc1O
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H
Topological polar surface area: 66.0
XLogP: 1.8
The molecule is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucoypranose and D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[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][Branch1][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][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]
InChI: InChI=1S/C20H35NO16/c1-5(24)21-9-17(37-20-16(31)14(29)10(25)6(2-22)36-20)12(27)7(3-23)35-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18?,19-,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
The molecule is an organoammonium salt that is the ethanolamine salt of piroctone. It has a role as an antiseborrheic and a drug allergen. It is an organoammonium salt and a hydroxypyridone antifungal drug. It contains an ethanolaminium(1+) and a piroctone.
IUPAC name: 2-hydroxyethylazanium;4-methyl-1-oxido-6-(2,4,4-trimethylpentyl)pyridin-2-one
SMILES: Cc1cc(CC(C)CC(C)(C)C)n([O-])c(=[OH+])c1.NCCO
SELFIES: [C][C][C][=C][Branch1][#C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][O-1][C][=Branch1][C][=OH1+1][C][=Ring1][S].[N][C][C][O]
InChI: InChI=1S/C14H22NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11H,7,9H2,1-5H3;4H,1-3H2/q-1;/p+1
Topological polar surface area: 91.2
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It derives from an ADP-D-ribose(2-).
IUPAC name: [[(2R,3S,4R)-3-acetyloxy-4,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: CC(=O)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)OC(O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][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][O][C][Branch1][C][O][C@@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C17H25N5O15P2/c1-6(23)34-13-8(36-17(27)12(13)26)3-33-39(30,31)37-38(28,29)32-2-7-10(24)11(25)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-2/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1
Topological polar surface area: 303.0
XLogP: -5.7