introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the methobromide salt of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is an inhibitor of acetylcholinesterase and pseudocholinesterase, with a long duration of action. It is used in the treatment of chronic open-angle glaucoma: in the eye, it causes constriction of the iris sphincter muscle and the ciliary muscle, facilitating the outflow of the aqueous humor and so reducing intraocular pressure. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a quaternary ammonium salt, a bromide salt and a carbamate ester. It contains a demarcarium.
IUPAC name: trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium;dibromide
SMILES: CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-].[Br-]
SELFIES: [C][N][Branch2][Ring2][=Branch1][C][C][C][C][C][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][N+1][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][N+1][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2].[Br-1].[Br-1]
InChI: InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2
Topological polar surface area: 59.1
The molecule is an analogue of vandetanib where the N-methylpiperidin-4-yl group is replaced by 4-aminomethyl. It is an aromatic ether, an organobromine compound, an organofluorine compound and a member of quinazolines. It derives from a vandetanib.
IUPAC name: 7-(4-aminobutoxy)-N-(4-bromo-2-fluorophenyl)-6-methoxyquinazolin-4-amine
SMILES: COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCCN
SELFIES: [C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][C][N]
InChI: InChI=1S/C19H20BrFN4O2/c1-26-17-9-13-16(10-18(17)27-7-3-2-6-22)23-11-24-19(13)25-15-5-4-12(20)8-14(15)21/h4-5,8-11H,2-3,6-7,22H2,1H3,(H,23,24,25)
Topological polar surface area: 82.3
XLogP: 3.9
The molecule is a dihydroxyanthraquinone that is 1,2-dihydroxyanthraquinone compound carrying an additional sulfo substituent at the 3-position. The monosodium salt is the biological stain 'alizarin red S'. It has a role as a histological dye. It is a dihydroxyanthraquinone and an organosulfonic acid. It is a conjugate acid of a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate.
IUPAC name: 3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
SMILES: O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][O][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][O][O]
InChI: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)
Topological polar surface area: 137.0
XLogP: 2.0
The molecule is a 3beta-sterol that is ergosta-7,22-dien-3-ol substituted by additional hydroxy groups at positions 5, 6 and 9 (3beta,5alpha,6beta,22E stereoisomer). It has been isolated from the endophytic fungus, Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a 3beta-sterol, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 9-hydroxy steroid.
IUPAC name: (3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C@@H1][Branch1][C][O][C@@][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@@][Ring1][=C][Branch1][C][O][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1
Topological polar surface area: 80.9
XLogP: 4.1
The molecule is a tertiary amino compound consisting of one 2-chloroethyl and two methyl groups covalently bound to a nitrogen atom. It is a tertiary amino compound and an organochlorine compound. It is a conjugate base of a 2-dimethylammonioethyl chloride.
IUPAC name: 2-chloro-N,N-dimethylethanamine
SMILES: CN(C)CCCl
SELFIES: [C][N][Branch1][C][C][C][C][Cl]
InChI: InChI=1S/C4H10ClN/c1-6(2)4-3-5/h3-4H2,1-2H3
Topological polar surface area: 3.2
XLogP: 0.3
The molecule is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is an aliphatic sulfide, a glycoside, a disaccharide derivative and a monocarboxylic acid amide.
IUPAC name: 3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylsulfanyl]propanamide
SMILES: N=C(O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [N][=C][Branch1][C][O][C][C][S][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C17H31NO12S/c18-9(21)1-3-31-4-2-27-16-14(26)12(24)15(8(6-20)29-16)30-17-13(25)11(23)10(22)7(5-19)28-17/h7-8,10-17,19-20,22-26H,1-6H2,(H2,18,21)/t7-,8-,10+,11+,12-,13-,14-,15+,16-,17-/m1/s1
Topological polar surface area: 247.0
XLogP: -4.7
The molecule is a neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction. It has a role as a metabolite and a histamine antagonist. It is a member of phenols, an aromatic ether, a beta-D-glucoside, a primary alcohol, a beta-hydroxy ketone, a secondary alcohol, a neolignan and an aromatic ketone.
IUPAC name: 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[5-[(E)-3-hydroxyprop-1-enyl]-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
SMILES: COc1cc(C(=O)CC(O)c2cc(/C=C/CO)cc(OC)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=C][C][Branch1][Branch1][/C][=C][/C][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][N][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][C][=C][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C26H32O12/c1-35-19-10-14(5-6-16(19)29)17(30)11-18(31)15-8-13(4-3-7-27)9-20(36-2)25(15)38-26-24(34)23(33)22(32)21(12-28)37-26/h3-6,8-10,18,21-24,26-29,31-34H,7,11-12H2,1-2H3/b4-3+/t18?,21-,22-,23+,24-,26+/m1/s1
Topological polar surface area: 196.0
XLogP: -0.4
The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent, an anti-anaemic agent and an apoptosis inducer. It is an aminopyrimidine, a member of morpholines, a secondary amino compound, a tertiary amino compound, a member of benzamides and a nitrile.
IUPAC name: N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILES: N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
SELFIES: [N][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
Topological polar surface area: 103.0
XLogP: 2.6
The molecule is a galactonolactone that is the D-enantiomer of galactono-1,5-lactone. It is an aldono-1,5-lactone and a galactonolactone. It derives from a D-galactonic acid.
IUPAC name: (3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
SMILES: O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][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/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1
Topological polar surface area: 107.0
XLogP: -2.0
The molecule is a hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) in which one of the hydrogens at position 5 has been replaced by a hydroxy group. It is a conjugate acid of a 5-hydroxyoctadecanoate.
IUPAC name: 5-hydroxyoctadecanoic acid
SMILES: CCCCCCCCCCCCCC(O)CCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
Topological polar surface area: 57.5
XLogP: 6.5
The molecule is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-hydroxy-2-oxononadecyl group. It is a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one and a secondary alcohol.
IUPAC name: 4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one
SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
SELFIES: [C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C24H40O5/c1-2-3-4-11-14-20(25)15-12-9-7-5-6-8-10-13-16-21(26)17-23-18-22(27)19-24(28)29-23/h18-20,25,27H,2-17H2,1H3
Topological polar surface area: 83.8
XLogP: 6.3
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has a role as a metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
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][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h3-4,6-7,9-10,12-13,24,27H,2,5,8,11,14-23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-/t24-/m1/s1
Topological polar surface area: 128.0
XLogP: 1.5
The molecule is a triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol B. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol B. It is a conjugate acid of a soyasapogenol B 3-O-beta-glucuronate.
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C][=Branch2][Branch1][O][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][S][C][C@@H1][Ring2][Ring2][=Branch1][C][Ring2][Ring2][N]
InChI: InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1
Topological polar surface area: 157.0
XLogP: 5.1
The molecule is a hydrochloride that is the monohydrochloride of 5-aminolevulinic acid. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as an antineoplastic agent, a photosensitizing agent, a dermatologic drug and a prodrug. It contains a 5-ammoniolevulinic acid.
IUPAC name: 5-amino-4-oxopentanoic acid;hydrochloride
SMILES: Cl.NCC(=O)CCC(=O)O
SELFIES: [Cl].[N][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO3.ClH/c6-3-4(7)1-2-5(8)9;/h1-3,6H2,(H,8,9);1H
Topological polar surface area: 80.4
The molecule is an organic radical. It has a role as a mouse metabolite. It derives from a L-isoascorbic acid. It is a conjugate acid of a monodehydro-L-ascorbate(1-).
SMILES: [O]C1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
SELFIES: [OH0][C][=C][Branch1][C][O][C][=Branch1][C][=O][O][C@@H1][Ring1][#Branch1][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/t2-,5+/m0/s1
Topological polar surface area: 88.0
XLogP: -1.8
The molecule is a quercetin O-glycoside that is quercetin attached to a alpha-D-arabinofuranosyl residue at position 3 via a glycosidic linkage. It has a role as a metabolite and a plant metabolite. It is a quercetin O-glycoside, an alpha-D-arabinoside, a monosaccharide derivative and a tetrahydroxyflavone.
IUPAC name: 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILES: O=c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][P][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=C][Ring1][Branch2]
InChI: InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m1/s1
Topological polar surface area: 186.0
XLogP: 1.0
The molecule is an apo carotenoid sesquiterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'- and 15-positions. It is an enal, an apo carotenoid sesquiterpenoid and a dialdehyde.
IUPAC name: (2E,4E,6E,8E,10E)-2,6,10-trimethyldodeca-2,4,6,8,10-pentaenedial
SMILES: C/C(C=O)=C\C=C\C(C)=C\C=C\C(C)=C\C=O
SELFIES: [C][/C][Branch1][Ring1][C][=O][=C][\C][=C][\C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=O]
InChI: InChI=1S/C15H18O2/c1-13(7-5-9-15(3)12-17)6-4-8-14(2)10-11-16/h4-12H,1-3H3/b7-5+,8-4+,13-6+,14-10+,15-9+
Topological polar surface area: 34.1
XLogP: 3.6
The molecule is a C78 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoic acid.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-20-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]icosyl]tetracosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
SELFIES: [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][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-26-30-34-38-42-50-56-62-68-76(78(80)81)77(79)69-63-57-51-43-39-35-31-27-24-25-29-33-37-41-47-53-59-65-73-71-75(73)67-61-55-49-45-44-48-54-60-66-74-70-72(74)64-58-52-46-40-36-32-28-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/p-1/t72?,73?,74?,75?,76-,77-/m1/s1
Topological polar surface area: 60.4
XLogP: 38.3
The molecule is a 3-oxo monocarboxylic acid comprised of pristanic acid with an oxo group at C-3. It is a long-chain fatty acid, a methyl-branched fatty acid and a 3-oxo fatty acid.
IUPAC name: 2,6,10,14-tetramethyl-3-oxopentadecanoic acid
SMILES: CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H36O3/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-18(20)17(5)19(21)22/h14-17H,6-13H2,1-5H3,(H,21,22)
Topological polar surface area: 54.4
XLogP: 6.7
The molecule is a monocarboxylic acid amide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, an acetal and a monocarboxylic acid amide.
IUPAC name: N-butyl-2-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethoxypropanamide
SMILES: CCCCN=C(O)C(N=C(O)/C(=N\OC)c1ccco1)C(OC)OC
SELFIES: [C][C][C][C][N][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][/C][=Branch1][Ring2][=N][\O][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][Ring1][O][C][O][C]
InChI: InChI=1S/C16H25N3O6/c1-5-6-9-17-14(20)13(16(22-2)23-3)18-15(21)12(19-24-4)11-8-7-10-25-11/h7-8,10,13,16H,5-6,9H2,1-4H3,(H,17,20)(H,18,21)/b19-12-
Topological polar surface area: 111.0
XLogP: 1.6
The molecule is a member of the class of maleimides carrying 3-chloro-4-hydroxyphenylamino and 2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antioxidant, a neuroprotective agent and an apoptosis inducer. It is a member of maleimides, a member of nitrobenzenes, a member of phenols, a member of monochlorobenzenes, a substituted aniline and a secondary amino compound.
IUPAC name: 3-(3-chloro-4-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione
SMILES: O=C1N=C(O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#C][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
Topological polar surface area: 124.0
XLogP: 2.8
The molecule is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a tetrasaccharide derivative, a myo-inositol monophosphate derivative and an oligosaccharide phosphate. It derives from a myo-inositol.
IUPAC name: [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-6-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] 6-sulfanylhexyl hydrogen phosphate
SMILES: NCCOP(=O)(O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](N)[C@@H](O[C@@H]5[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]5OP(=O)(O)OCCCCCCS)O[C@@H]4CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch2][Branch2][Branch1][O][C@@H1][C@@H1][Branch2][=Branch1][S][O][C][C@H1][O][C@H1][Branch2][Branch1][O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][Branch2][Ring2][=Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][C][C][C][S][O][C@@H1][Ring2][Ring1][#C][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][S][O]
InChI: InChI=1S/C38H72N2O31P2S/c39-5-7-62-72(56,57)63-12-16-20(45)23(48)30(55)37(67-16)70-34-26(51)18(43)13(9-41)64-38(34)60-11-15-19(44)22(47)29(54)36(66-15)68-31-14(10-42)65-35(17(40)21(31)46)69-32-27(52)24(49)25(50)28(53)33(32)71-73(58,59)61-6-3-1-2-4-8-74/h13-38,41-55,74H,1-12,39-40H2,(H,56,57)(H,58,59)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+/m1/s1
Topological polar surface area: 542.0
XLogP: -16.9
The molecule is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as an EC 3.1.3.11 (fructose-bisphosphatase) inhibitor, an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an adenosine A1 receptor agonist, a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate base of an adenosine 5'-monophosphate(1+). It is a conjugate acid of an adenosine 5'-monophosphate(2-).
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 186.0
XLogP: -3.5
The molecule is the simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups. It is a member of methanediols, an aldehyde hydrate and a one-carbon compound.
IUPAC name: methanediol
SMILES: OCO
SELFIES: [O][C][O]
InChI: InChI=1S/CH4O2/c2-1-3/h2-3H,1H2
Topological polar surface area: 40.5
XLogP: -1.0
The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 3', methoxy groups at positions 3 and 5' and a prenyl group at position 2'. Isolated from Tabernaemontana macrocarpa, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a flavone.
IUPAC name: 5,7-dihydroxy-2-[3-hydroxy-5-methoxy-2-(3-methylbut-2-enyl)phenyl]-3-methoxychromen-4-one
SMILES: COc1cc(O)c(CC=C(C)C)c(-c2oc3cc(O)cc(O)c3c(=O)c2OC)c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch2][Ring1][#Branch2][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][=C][Ring2][Ring1][O]
InChI: InChI=1S/C22H22O7/c1-11(2)5-6-14-15(9-13(27-3)10-16(14)24)21-22(28-4)20(26)19-17(25)7-12(23)8-18(19)29-21/h5,7-10,23-25H,6H2,1-4H3
Topological polar surface area: 105.0
XLogP: 4.7