introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an indane derivative in which the indane skeleton is substituted by an ethyl group at C-2, geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is a member of indanes and a 4-oxo monocarboxylic acid.
IUPAC name: 4-[(2S,3S)-2-ethyl-1,1,6-trimethyl-3-propan-2-yl-2,3-dihydroinden-5-yl]-4-oxobutanoic acid
SMILES: CC[C@H]1[C@H](C(C)C)c2cc(C(=O)CCC(=O)O)c(C)cc2C1(C)C
SELFIES: [C][C][C@H1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][=C][Branch1][C][C][C][=C][Ring1][=C][C][Ring2][Ring1][Ring2][Branch1][C][C][C]
InChI: InChI=1S/C21H30O3/c1-7-16-20(12(2)3)15-11-14(18(22)8-9-19(23)24)13(4)10-17(15)21(16,5)6/h10-12,16,20H,7-9H2,1-6H3,(H,23,24)/t16-,20+/m0/s1
Topological polar surface area: 54.4
XLogP: 5.0
The molecule is a member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 2 is substituted by a 3-methylbut-2-en-1-yl group. It is a member of phenols, a tertiary alcohol and a member of pterocarpans. It derives from a 3,6,9-trihydroxypterocarpan.
IUPAC name: (6aS,11aS)-2-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
SMILES: CC(C)=CCc1cc2c(cc1O)OC[C@@]1(O)c3ccc(O)cc3O[C@@H]21
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][C@@][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][Ring2][Ring1][C][Ring1][O]
InChI: InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1
Topological polar surface area: 79.2
XLogP: 3.1
The molecule is a dehydroamino acid that is 2-aminobutanoic acid in which the amino group has been oxidised to the corresponding imine. It is a dehydroamino acid, a ketimine and a monocarboxylic acid. It is a tautomer of a 2-iminobutanoic acid zwitterion, a 2-aminobut-2-enoic acid zwitterion and a 2-aminobut-2-enoic acid.
IUPAC name: 2-iminobutanoic acid
SMILES: CCC(=N)C(=O)O
SELFIES: [C][C][C][=Branch1][C][=N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)
Topological polar surface area: 61.2
XLogP: 0.2
The molecule is a glycosyloxyflavone that is 3'-O-methyltricetin substituted by an alpha-L-rhamnopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-L-rhamnoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative, a trihydroxyflavone and a member of 3'-methoxyflavones. It derives from an alpha-L-rhamnopyranose and a 3'-O-methyltricetin.
IUPAC name: 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc(O)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][O][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][#C][O]
InChI: InChI=1S/C22H22O12/c1-7-15(26)18(29)19(30)22(32-7)34-21-17(28)14-10(24)5-9(23)6-12(14)33-20(21)8-3-11(25)16(27)13(4-8)31-2/h3-7,15,18-19,22-27,29-30H,1-2H3/t7-,15-,18+,19+,22-/m0/s1
Topological polar surface area: 196.0
XLogP: 0.8
The molecule is an organic cation resulting from the protonation of the amino group of (S)-fluoxetine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-fluoxetine. It is an enantiomer of a (R)-fluoxetine(1+).
IUPAC name: methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium
SMILES: C[NH2+]CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
SELFIES: [C][NH2+1][C][C][C@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/p+1/t16-/m0/s1
Topological polar surface area: 25.8
XLogP: 4.0
The molecule is a dicarboxylic acid dianion resulting from the deprotonation of both ot the carboxy groups of 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid. The major microspecies at pH 7.3. It is an aromatic carboxylate and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid.
IUPAC name: 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-hydroxyphenolate
SMILES: COc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc([O-])c2[O-])c1O
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][O-1][=C][Ring1][#Branch2][O-1][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)/p-2
Topological polar surface area: 150.0
XLogP: 2.8
The molecule is the monohydrochloride salt of remifentanil. It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic and a sedative. It contains a remifentanil.
IUPAC name: methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate;chloride
SMILES: CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.Cl
SELFIES: [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][Ring1][S].[Cl]
InChI: InChI=1S/C20H28N2O5.ClH/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;/h5-9H,4,10-15H2,1-3H3;1H
Topological polar surface area: 77.4
The molecule is a racemate composed of equimolar amounts of dextrobupivacaine hydrochloride hydrate and levobupivacaine hydrochloride hydrate. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It contains a bupivacaine hydrochloride (anhydrous), a levobupivacaine hydrochloride hydrate and a dextrobupivacaine hydrochloride hydrate.
IUPAC name: 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hydrate;hydrochloride
SMILES: CCCCN1CCCCC1C(O)=Nc1c(C)cccc1C.Cl.O
SELFIES: [C][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C].[Cl].[O]
InChI: InChI=1S/C18H28N2O.ClH.H2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H;1H2
Topological polar surface area: 33.3
The molecule is a glycosylglucose consisting of an alpha-L-fucopyranose residue and an alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.
IUPAC name: (2S,3R,4S,5S,6R)-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: C[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: [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/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9+,10-,11-,12+/m0/s1
Topological polar surface area: 169.0
XLogP: -4.2
The molecule is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriaconta-14,17,20,23,26,29-hexaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC[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][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/C53H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-42,46-48,52,61,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t41-,42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 421.0
XLogP: 4.3
The molecule is a pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position. It has a role as a serotonergic antagonist, an antiemetic and a gastrointestinal drug. It is a pyridoindole and a member of imidazoles.
IUPAC name: 5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
SMILES: Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O
SELFIES: [C][C][N][=C][NH1][C][=Ring1][Branch1][C][N][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][=C][=O]
InChI: InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
Topological polar surface area: 53.9
XLogP: 1.6
The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of buspirone and hydrogen chloride. It has a role as an anxiolytic drug, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a sedative and a serotonergic agonist. It contains a buspirone(1+).
IUPAC name: 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
SMILES: Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
SELFIES: [Cl].[O][=C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N]
InChI: InChI=1S/C21H31N5O2.ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;/h5,8-9H,1-4,6-7,10-17H2;1H
Topological polar surface area: 69.6
The molecule is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-diketone, a bridged compound, a cyclic ether, a cyclic ketone, an enone, an organic heterotricyclic compound, a tertiary alcohol and an aromatic ketone.
IUPAC name: 1-benzoyl-4-(2-hydroxypropan-2-yl)-11,11-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
SMILES: CC(C)=CCC1CC2(CC=C(C)C)C(=O)C3=C(OC(C(C)(C)O)C3)C(C(=O)c3ccccc3)(C2=O)C1(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][S][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=Branch2][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch1][C][Ring2][Ring1][O][=O][C][Ring2][Ring1][#C][Branch1][C][C][C]
InChI: InChI=1S/C33H42O5/c1-20(2)14-15-23-19-32(17-16-21(3)4)27(35)24-18-25(31(7,8)37)38-28(24)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3
Topological polar surface area: 80.7
XLogP: 6.7
The molecule is an aryl sulfate that is 4-hydroxystyrene in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of styrenes. It derives from a 4-hydroxystyrene. It is a conjugate acid of a 4-vinylphenol sulfate(1-).
IUPAC name: (4-ethenylphenyl) hydrogen sulfate
SMILES: C=Cc1ccc(OS(=O)(=O)O)cc1
SELFIES: [C][=C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C8H8O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h2-6H,1H2,(H,9,10,11)
Topological polar surface area: 72.0
XLogP: 1.7
The molecule is a 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 1, 4 and 6 and the two diphospho groups at positions 3 and 5. It derives from a myo-inositol.
IUPAC name: [(1S,2S,3R,4S,5R,6R)-2-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3,4,6-triphosphonooxycyclohexyl] phosphono hydrogen phosphate
SMILES: O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@@H1][C@@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H19O27P7/c7-1-2(27-34(8,9)10)4(28-35(11,12)13)6(31-40(25,26)33-38(20,21)22)5(29-36(14,15)16)3(1)30-39(23,24)32-37(17,18)19/h1-7H,(H,23,24)(H,25,26)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m0/s1
Topological polar surface area: 447.0
XLogP: -11.4
The molecule is a spiroketal and delta-lactone resulting from the formal condensation of the carboxy group of L-glutamine with the anomeric hydroxy group of D-fructose and substitution of the 1-hydroxy group of the fructose by the alpha-amino group of the glutamine. It is found in crown gall tumours induced in chrysanthemums by Agrobacterium tumefaciens. It has a role as a plant metabolite. It is a spiroketal, a carboxamide, a delta-lactone, a triol, a secondary amino compound and an amino acid opine. It derives from a L-glutamine and a D-fructopyranose.
IUPAC name: 3-[(3S,9R,10R,11S)-9,10,11-trihydroxy-2-oxo-1,7-dioxa-4-azaspiro[5.5]undecan-3-yl]propanamide
SMILES: N=C(O)CC[C@@H]1NCC2(OC[C@@H](O)[C@@H](O)[C@@H]2O)OC1=O
SELFIES: [N][=C][Branch1][C][O][C][C][C@@H1][N][C][C][Branch1][#C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][O][C][Ring1][=C][=O]
InChI: InChI=1S/C11H18N2O7/c12-7(15)2-1-5-10(18)20-11(4-13-5)9(17)8(16)6(14)3-19-11/h5-6,8-9,13-14,16-17H,1-4H2,(H2,12,15)/t5-,6+,8+,9-,11?/m0/s1
Topological polar surface area: 151.0
XLogP: -3.5
The molecule is a quinoline that is 1,2-dihydroquinoline bearing three methyl substituents at position 2, 2 and 4 as well as an ethoxy substituent at position 6. It has a role as an agrochemical, a herbicide, an UDP-glucuronosyltransferase activator, a neuroprotective agent, a Hsp90 inhibitor, a genotoxin and a food antioxidant. It is a member of quinolines and an aromatic ether.
IUPAC name: 6-ethoxy-2,2,4-trimethyl-1H-quinoline
SMILES: CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
SELFIES: [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2]
InChI: InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3
Topological polar surface area: 21.3
XLogP: 3.1
The molecule is an aminotetrasaccharide consisting of 2-acetamido-beta-D-glucopyranose, beta-D-galactopyranose, 2-acetamido-beta-D-glucopyranose and 2-acetamido-D-galactopyranose residues joined in sequence by (1->3) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4N=C(C)O)[C@@H]3N=C(C)O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch1][=Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Branch1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring2][=Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][P][O]
InChI: InChI=1S/C30H51N3O21/c1-8(38)31-15-22(45)18(41)11(4-34)49-28(15)54-26-21(44)14(7-37)51-30(23(26)46)53-25-17(33-10(3)40)29(50-13(6-36)20(25)43)52-24-16(32-9(2)39)27(47)48-12(5-35)19(24)42/h11-30,34-37,41-47H,4-7H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21+,22-,23-,24-,25-,26+,27?,28+,29+,30+/m1/s1
Topological polar surface area: 374.0
XLogP: -7.4
The molecule is a compound of nickel and chloride in which the ratio of nickel (in the +2 oxidation state) to chloride is 1:2. It has a role as a calcium channel blocker and a hapten.
IUPAC name: dichloronickel
SMILES: [Cl-].[Cl-].[Ni+2]
SELFIES: [Cl-1].[Cl-1].[Ni+2]
InChI: InChI=1S/2ClH.Ni/h2*1H;/q;;+2/p-2
Topological polar surface area: 0.0
The molecule is a 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group. It has a role as a human metabolite, a plant metabolite and an algal metabolite. It is a 2-hydroxydicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a citramalate(2-).
IUPAC name: 2-hydroxy-2-methylbutanedioic acid
SMILES: CC(O)(CC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
Topological polar surface area: 94.8
XLogP: -0.9
The molecule is the conjugate base of glyoxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glyoxylic acid.
IUPAC name: oxaldehydate
SMILES: O=CC(=O)[O-]
SELFIES: [O][=C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1
Topological polar surface area: 57.2
XLogP: 0.3
The molecule is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine.
IUPAC name: 2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(1H-indol-3-ylmethyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate
SMILES: N[C@@H](CS/C(Cc1c[nH]c2ccccc12)=N/O)C(O)=NCC(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=Branch1][C][S][/C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][/O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H18N4O4S/c16-11(15(22)18-7-14(20)21)8-24-13(19-23)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17,23H,5,7-8,16H2,(H,18,22)(H,20,21)/b19-13+/t11-/m0/s1
Topological polar surface area: 171.0
XLogP: -1.0
The molecule is a ring assembly that consists of fisetinidol attached to a (+)-catechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a ring assembly. It derives from a fisetinidol and a (+)-catechin.
IUPAC name: (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
SELFIES: [O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][Ring1][#C]
InChI: InChI=1S/C30H26O11/c31-14-3-4-15-24(9-14)40-29(13-2-6-18(33)21(36)8-13)27(39)25(15)26-22(37)11-19(34)16-10-23(38)28(41-30(16)26)12-1-5-17(32)20(35)7-12/h1-9,11,23,25,27-29,31-39H,10H2/t23-,25-,27-,28+,29+/m0/s1
Topological polar surface area: 201.0
XLogP: 2.7
The molecule is a 2-hydroxymyristic acid having 2R-configuration. It is a conjugate acid of a (2R)-2-hydroxytetradecanoate. It is an enantiomer of a (2S)-2-hydroxytetradecanoic acid.
IUPAC name: (2R)-2-hydroxytetradecanoic acid
SMILES: CCCCCCCCCCCC[C@@H](O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1
Topological polar surface area: 57.5
XLogP: 5.3
The molecule is an organoammonium phosphate resulting from the formal reaction of equimolar amounts of (S)-benproperine and phosphoric acid. It contains a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine trihydrogen phosphate.
IUPAC name: 1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid
SMILES: C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1.O=P(O)(O)O
SELFIES: [C][C@@H1][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1].[O][=P][Branch1][C][O][Branch1][C][O][O]
InChI: InChI=1S/C21H27NO.H3O4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-5(2,3)4/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;(H3,1,2,3,4)/t18-;/m0./s1
Topological polar surface area: 90.2