introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an extended flavonoid that is 4H,8H-pyrano[2,3-f]chromen-4-one substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy group at position 5 and geminal methyl groups at position 8. It is isolated from the roots of Artocarpus chama and exhibits cytotoxicity against a panel of human tumour cell lines like breast adenocarcinoma, ovarian carcinoma, ileocecal carcinoma and melanoma. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone, an extended flavonoid and a pyranochromane.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
SMILES: CC1(C)C=Cc2c(cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)O1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring2][Ring1][Ring2][=Ring1][#C][O][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C20H16O6/c1-20(2)6-5-11-17(26-20)9-15(24)18-14(23)8-16(25-19(11)18)10-3-4-12(21)13(22)7-10/h3-9,21-22,24H,1-2H3
Topological polar surface area: 96.2
XLogP: 3.6
The molecule is the (1R,2R,3R)-diastereomer of prephytoene diphosphate. It is a conjugate acid of a (1R,2R,3R)-prephytoene diphosphate(3-). It is an enantiomer of a (1S,2S,3S)-prephytoene diphosphate.
IUPAC name: [(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenyl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]methyl phosphono hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C@@H1][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@][Ring1][=N][Branch1][C][C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1
Topological polar surface area: 113.0
XLogP: 11.6
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl group (the 1R,2S,5R,6S stereoisomer). It has a role as a bacterial metabolite. It is a 2-oxo monocarboxylic acid, an epoxide, a secondary alcohol and an oxabicycloalkane. It derives from a pyruvic acid. It is a conjugate acid of a 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvate.
IUPAC name: 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-2-oxopropanoic acid
SMILES: O=C(O)C(=O)C[C@@H]1CC[C@@H](O)[C@@H]2O[C@H]12
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][C][C][C@@H1][Branch1][C][O][C@@H1][O][C@H1][Ring1][Branch2][Ring1][Ring1]
InChI: InChI=1S/C9H12O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h4-5,7-8,10H,1-3H2,(H,12,13)/t4-,5+,7+,8-/m0/s1
Topological polar surface area: 87.1
XLogP: -0.5
The molecule is an indole alkaloid that is the enol tautomer of geissoschizine, which is also dehydrogenated at the 4,21-position. It derives from a geissoschizine.
IUPAC name: methyl (Z)-2-[(2S,3E,12bS)-3-ethylidene-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxyprop-2-enoate
SMILES: C/C=C1/C=[N+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C(=CO)C(=O)OC
SELFIES: [C][/C][=C][/C][=N+1][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][C@@H1][Ring1][P][C][=Branch1][Ring1][=C][O][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1
Topological polar surface area: 65.3
XLogP: 2.7
The molecule is a hydroxycalciol that is calciol with an additional hydroxy group at position C-1 and an acetoxy group at C-18. It has a role as a metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins.
IUPAC name: [(3R,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]methyl acetate
SMILES: C=C1/C(=C\C=C2/CCC[C@]3(COC(C)=O)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
SELFIES: [C][=C][/C][=Branch2][Ring2][=Branch2][=C][\C][=C][/C][C][C][C@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C29H46O4/c1-19(2)8-6-9-20(3)26-13-14-27-23(10-7-15-29(26,27)18-33-22(5)30)11-12-24-16-25(31)17-28(32)21(24)4/h11-12,19-20,25-28,31-32H,4,6-10,13-18H2,1-3,5H3/b23-11+,24-12-/t20-,25-,26-,27+,28+,29+/m1/s1
Topological polar surface area: 66.8
XLogP: 6.0
The molecule is an alkynic fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9-octadecynoic acid. It derives from a stearolic acid.
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] octadec-9-ynethioate
SMILES: CCCCCCCCC#CCCCCCCCC(=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][=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/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.6
The molecule is a butenolide that is furan-2(5H)-one substituted by a hydroxymethyl group at position 3 and a methyl group at position 4. Isolated from an edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress dependent cell death. It has a role as a metabolite and a neuroprotective agent. It is a butenolide and a primary alcohol.
IUPAC name: 4-(hydroxymethyl)-3-methyl-2H-furan-5-one
SMILES: CC1=C(CO)C(=O)OC1
SELFIES: [C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][Ring1][Branch2]
InChI: InChI=1S/C6H8O3/c1-4-3-9-6(8)5(4)2-7/h7H,2-3H2,1H3
Topological polar surface area: 46.5
XLogP: -0.2
The molecule is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have R configuration. The active enantiomer of formoterol, it is administered by inhalation (generally as the tartrate salt) as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema). It has a role as a bronchodilator agent, an anti-asthmatic drug and a beta-adrenergic agonist. It is a conjugate base of an arformoterol(1+). It is an enantiomer of a (S,S)-formoterol.
IUPAC name: N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
SMILES: COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(N=CO)c2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][=C][O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1
Topological polar surface area: 90.8
XLogP: 1.8
The molecule is an L-alpha-amino acid obtained by enzyme-mediated intramolecular cyclisation of L-arginine. It has a role as a metabolite. It is a member of guanidines, a member of pyrimidines, a L-arginine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a (2S,3R)-capreomycidine(1+).
IUPAC name: (2S)-2-amino-2-[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]acetic acid
SMILES: N=C1NCC[C@H]([C@H](N)C(=O)O)N1
SELFIES: [N][=C][N][C][C][C@H1][Branch1][#Branch2][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][N][Ring1][O]
InChI: InChI=1S/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/t3-,4+/m1/s1
Topological polar surface area: 114.0
XLogP: -4.5
The molecule is a member of the class of tryptamines that is serotonin in which one of the hydrogens attached to the primary amino group is replaced by a methyl group. It has a role as a plant metabolite and a human metabolite. It is a member of phenols and a member of tryptamines. It derives from a serotonin.
IUPAC name: 3-[2-(methylamino)ethyl]-1H-indol-5-ol
SMILES: CNCCc1c[nH]c2ccc(O)cc12
SELFIES: [C][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3
Topological polar surface area: 48.0
XLogP: 0.7
The molecule is a hydroperoxy fatty acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at position 14. It is a hydroperoxy fatty acid, a long-chain fatty acid and a docosanoid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 14-HPDHE(1-).
IUPAC name: (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosa-4,7,10,12,16,19-hexaenoic acid
SMILES: CC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CCC(=O)O)OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][Branch2][Ring1][C][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+
Topological polar surface area: 66.8
XLogP: 5.1
The molecule is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is a N-glycosyl compound, an indolocarbazole, an organochlorine compound and an organic heterohexacyclic compound.
IUPAC name: 5,21-dichloro-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILES: CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(O)=NC4=O)O[C@@H]1CO
SELFIES: [C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1][C][Ring1][#Branch2][=C][Ring1][=C][Ring2][Ring1][=Branch1][C][Branch1][C][O][=N][C][Ring1][P][=O][O][C@@H1][Ring2][Ring2][Ring1][C][O]
InChI: InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1
Topological polar surface area: 146.0
XLogP: 2.6
The molecule is an amino sugar that is alpha-D-glucose in which the 2 and 6-hydroxy groups are replaced by amino groups. It is an amino sugar and a dideoxyhexose derivative. It derives from an alpha-D-glucose.
IUPAC name: (2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)oxane-2,4,5-triol
SMILES: NC[C@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O
SELFIES: [N][C][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3-,4-,5-,6+/m1/s1
Topological polar surface area: 122.0
XLogP: -3.1
The molecule is an icosanoid anion that is the conjugate base of 8-HETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of an 8-HETE.
IUPAC name: (5Z,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C=C\C(O)C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+
Topological polar surface area: 60.4
XLogP: 5.8
The molecule is an O-acyl carbohydrate consisting of glucose attached to 2-hydroxy-4-vanilloyloxymethylphenyl and trans-caffeoyl group at positions 1 and 6 respectively. Isolated from stems of Ilex latifolia, it exhibits inhibitory activity against alpha-glucosidase and lipase. It has a role as a metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a cinnamate ester, a polyphenol, a beta-D-glucoside and an O-acyl carbohydrate. It derives from a trans-caffeic acid and a vanillic acid.
IUPAC name: [4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]methyl 4-hydroxy-3-methoxybenzoate
SMILES: COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][S][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch2][Ring2][O][O][C@@H1][O][C@H1][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O][C][Branch1][C][O][=C][Ring2][Ring1][#C][=C][C][=C][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C30H30O14/c1-40-23-12-17(5-7-19(23)32)29(39)42-13-16-3-8-22(21(34)11-16)43-30-28(38)27(37)26(36)24(44-30)14-41-25(35)9-4-15-2-6-18(31)20(33)10-15/h2-12,24,26-28,30-34,36-38H,13-14H2,1H3/b9-4+/t24-,26-,27+,28-,30-/m1/s1
Topological polar surface area: 222.0
XLogP: 1.8
The molecule is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of germacra-1(10),4,11(13)-trien-12-oic acid. It is a conjugate base of a germacra-1(10),4,11(13)-trien-12-oic acid.
IUPAC name: 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoate
SMILES: C=C(C(=O)[O-])[C@H]1C/C=C(\C)CC/C=C(\C)CC1
SELFIES: [C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][Ring1][N]
InChI: InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1
Topological polar surface area: 40.1
XLogP: 4.0
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of L-firefly luciferyl-CoA; major species at pH 7.3. It is a conjugate base of a L-firefly luciferyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carbonyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H]1CSC(c2nc3ccc([O-])cc3s2)=N1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C@@H1][C][S][C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=N][Ring1][#C]
InChI: InChI=1S/C32H42N9O18P3S3/c1-32(2,24(45)27(46)35-6-5-20(43)34-7-8-63-31(47)17-11-64-28(40-17)29-39-16-4-3-15(42)9-19(16)65-29)12-56-62(53,54)59-61(51,52)55-10-18-23(58-60(48,49)50)22(44)30(57-18)41-14-38-21-25(33)36-13-37-26(21)41/h3-4,9,13-14,17-18,22-24,30,42,44-45H,5-8,10-12H2,1-2H3,(H,34,43)(H,35,46)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-4/t17-,18+,22+,23+,24-,30+/m0/s1
Topological polar surface area: 499.0
XLogP: -3.5
The molecule is the monohydrochloride salt of dextrobupivacaine. It contains a dextrobupivacaine(1+). It is an enantiomer of a levobupivacaine hydrochloride (anhydrous).
IUPAC name: (2R)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hydrochloride
SMILES: CCCCN1CCCC[C@@H]1C(O)=Nc1c(C)cccc1C.Cl
SELFIES: [C][C][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C].[Cl]
InChI: InChI=1S/C18H28N2O.ClH/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/t16-;/m1./s1
Topological polar surface area: 32.299
The molecule is a carboxyalkyl phosphate that is the 4-phosphate derivative of (R)-pantoic acid. It derives from a (R)-pantoic acid. It is a conjugate acid of a (R)-4-phosphonatopantoate(3-).
IUPAC name: (2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoic acid
SMILES: CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/t4-/m0/s1
Topological polar surface area: 124.0
XLogP: -1.4
The molecule is an oxo dicarboxylic acid. It derives from a pimelic acid. It is a conjugate acid of a (S)-2-amino-6-oxopimelate.
IUPAC name: (2S)-2-amino-6-oxoheptanedioic acid
SMILES: N[C@@H](CCCC(=O)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=N][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1
Topological polar surface area: 118.0
XLogP: -3.3
The molecule is a linear amino trisaccharide consisting of D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position. It is an amino trisaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-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](O)C(O)O[C@@H]3CO)[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][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/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 a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3'' and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of phenols and a dimethoxybenzene.
IUPAC name: 5-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILES: COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c(O)c1-c1ccc(O)cc1
SELFIES: [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C25H26O5/c1-15(2)5-6-18-13-17(9-12-21(18)27)20-14-22(29-3)23(24(28)25(20)30-4)16-7-10-19(26)11-8-16/h5,7-14,26-28H,6H2,1-4H3
Topological polar surface area: 79.2
XLogP: 6.0
The molecule is a carbohydrate acid derivative anion that is the conjugate base of cytosylglucuronic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a cytosylglucuronic acid.
IUPAC name: (2S,3S,4S,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: N=c1ccn([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][#Branch1][C@@H1][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][C][Branch1][C][O][=N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C10H13N3O7/c11-3-1-2-13(10(19)12-3)8-6(16)4(14)5(15)7(20-8)9(17)18/h1-2,4-8,14-16H,(H,17,18)(H2,11,12,19)/p-1/t4-,5-,6+,7-,8+/m0/s1
Topological polar surface area: 169.0
XLogP: -1.5
The molecule is a dibenzoazepine derivative, having a carbamoyl group at the ring nitrogen, substituted with an oxo group at C-4 of the azepeine ring which is also hydrogenated at C-4 and C-5. It is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It has a role as an anticonvulsant and a drug allergen. It is a dibenzoazepine and a cyclic ketone. It contains a carbamoyl group.
IUPAC name: 5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide
SMILES: N=C(O)N1c2ccccc2CC(=O)c2ccccc21
SELFIES: [N][=C][Branch1][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]
InChI: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
Topological polar surface area: 63.4
XLogP: 1.7
The molecule is a disaccharide derivative consisting of D-ribitol-5-phosphate having an alpha-L-rhamnosyl residue attached at the 4-position. It is an alditol 5-phosphate and a disaccharide derivative. It derives from a ribitol.
IUPAC name: [(2R,3S,4S)-3,4,5-trihydroxy-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl] dihydrogen phosphate
SMILES: C[C@@H]1O[C@@H](O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch2][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C11H23O12P/c1-4-7(14)9(16)10(17)11(22-4)23-6(3-21-24(18,19)20)8(15)5(13)2-12/h4-17H,2-3H2,1H3,(H2,18,19,20)/t4-,5-,6+,7-,8-,9+,10+,11-/m0/s1
Topological polar surface area: 207.0
XLogP: -5.2
The molecule is an alpha,beta-unsaturated monocarboxylic acid and a cyclohexenecarboxylic acid. It has a role as an antineoplastic agent, a human metabolite and a mouse metabolite. It is a conjugate acid of a perillate.
IUPAC name: 4-prop-1-en-2-ylcyclohexene-1-carboxylic acid
SMILES: C=C(C)C1CC=C(C(=O)O)CC1
SELFIES: [C][=C][Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2]
InChI: InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)
Topological polar surface area: 37.3
XLogP: 2.7