introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a butyrate ester obtained by formal condensation of the carboxy group of butyric acid with the hydroxy group of 2-naphthol. It has a role as a chromogenic compound. It is a member of naphthalenes, a butyrate ester and an aromatic ester. It derives from a 2-naphthol.
IUPAC name: naphthalen-2-yl butanoate
SMILES: CCCC(=O)Oc1ccc2ccccc2c1
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C14H14O2/c1-2-5-14(15)16-13-9-8-11-6-3-4-7-12(11)10-13/h3-4,6-10H,2,5H2,1H3
Topological polar surface area: 26.3
XLogP: 3.6
The molecule is a tetrapeptide composed of L-lysine, L-threonine and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-threonine and a L-proline.
IUPAC name: (2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILES: C[C@@H](O)[C@H](N=C(O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][#C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H35N5O6/c1-12(26)16(23-17(27)13(22)6-2-3-9-21)19(29)24-10-4-7-14(24)18(28)25-11-5-8-15(25)20(30)31/h12-16,26H,2-11,21-22H2,1H3,(H,23,27)(H,30,31)/t12-,13+,14+,15+,16+/m1/s1
Topological polar surface area: 179.0
XLogP: -4.0
The molecule is a HETE having a (12R)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds. It is a conjugate acid of a 12(R)-HETE(1-). It is an enantiomer of a 12(S)-HETE.
IUPAC name: (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid
SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1
Topological polar surface area: 57.5
XLogP: 5.2
The molecule is an organic chloride salt having 5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium as the couterion. fluorescent dye which is also a potent photosensitiser for photodynamic therapy. It has a role as a fluorochrome and a histological dye. It contains a nile blue(1+).
IUPAC name: (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium;chloride
SMILES: CCN(CC)c1ccc2nc3c4ccccc4c(=N)cc-3oc2c1.Cl
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][C][=C][Ring1][O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1].[Cl]
InChI: InChI=1S/C20H19N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12,21H,3-4H2,1-2H3;1H
Topological polar surface area: 50.6
The molecule is a tripeptide composed of L-leucine, L-asparagine and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-asparagine and a L-histidine.
IUPAC name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H26N6O5/c1-8(2)3-10(17)14(24)21-11(5-13(18)23)15(25)22-12(16(26)27)4-9-6-19-7-20-9/h6-8,10-12H,3-5,17H2,1-2H3,(H2,18,23)(H,19,20)(H,21,24)(H,22,25)(H,26,27)/t10-,11-,12-/m0/s1
Topological polar surface area: 193.0
XLogP: -3.9
The molecule is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man2GlcNAc2 linear tetrasaccharide alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide. It is a conjugate acid of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
IUPAC name: [(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)OP(=O)(O)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@H](O)[C@H]1N=C(C)O
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][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=C][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-73-83(69,70)82-84(71,72)81-51-39(55-33(8)61)43(65)47(37(26-59)77-51)78-50-38(54-32(7)60)42(64)48(36(25-58)76-50)79-53-46(68)49(41(63)35(24-57)75-53)80-52-45(67)44(66)40(62)34(23-56)74-52/h13,15,17,19,31,34-53,56-59,62-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,60)(H,55,61)(H,69,70)(H,71,72)/b28-15+,29-17+,30-19-/t31?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51?,52-,53+/m1/s1
Topological polar surface area: 448.0
XLogP: -0.9
The molecule is a carbotricyclic compound that is cyclooctatin in which the hydroxymethyl substituent has been reduced to the corresponding methyl group. It is the biosynthetic precursor of cyclooctatin. It is a diterpenoid, a carbotricyclic compound, a secondary alcohol and a tertiary alcohol. It derives from a cyclooctatin.
IUPAC name: (1R,3R,4R,6R,7S,8S,10Z,12R)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
SMILES: CC(C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H]([C@H](O)C[C@H]3C)[C@@](C)(O)C/C=C/12
SELFIES: [C][C][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C][C@H1][C@@H1][Branch1][#Branch2][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][C@@][Branch1][C][C][Branch1][C][O][C][/C][=C][-/Ring2][Ring1][Ring1][Ring1][S]
InChI: InChI=1S/C20H34O2/c1-12(2)14-6-8-19(4)11-15-13(3)10-17(21)18(15)20(5,22)9-7-16(14)19/h7,12-15,17-18,21-22H,6,8-11H2,1-5H3/b16-7-/t13-,14-,15-,17-,18+,19-,20+/m1/s1
Topological polar surface area: 40.5
XLogP: 4.4
The molecule is a carbamate ester that is the isopropyl ester of benthiavalicarb. It is used as an agricultural fungicide. It has a role as an antifungal agrochemical. It is an organofluorine compound, a member of benzothiazoles, a carbamate ester, a valine derivative, a valinamide fungicide, a benzothiazole fungicide, a carbamate fungicide and a secondary carboxamide. It derives from a benthiavalicarb.
IUPAC name: propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES: CC(C)OC(O)=N[C@H](C(O)=N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C
SELFIES: [C][C][Branch1][C][C][O][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][#Branch2][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Branch1][C][C][C]
InChI: InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1
Topological polar surface area: 109.0
XLogP: 3.9
The molecule is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycoloyl and which has alpha-configuration at the anomeric centre.
IUPAC name: (2R,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: O=C(O)[C@@]1(O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C@@][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11+/m0/s1
Topological polar surface area: 197.0
XLogP: -4.1
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2E)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has a role as an antibacterial agent and a Chaetomium metabolite. It is a member of 2-pyranones and a diol.
IUPAC name: 6-[(E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one
SMILES: C/C=C(\CO)c1oc(=O)cc(OC)c1CO
SELFIES: [C][/C][=C][Branch1][Ring1][\C][O][C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=Ring1][=Branch2][C][O]
InChI: InChI=1S/C11H14O5/c1-3-7(5-12)11-8(6-13)9(15-2)4-10(14)16-11/h3-4,12-13H,5-6H2,1-2H3/b7-3+
Topological polar surface area: 76.0
XLogP: -0.5
The molecule is a dibenzoazepine that is 5H-dibenzo[b,f]azepine, reduced across the C-10,11 positions and carrying a carbamoyl substituent at the azepine nitrogen and a hydroxy function at C-10. A voltage-gated sodium channel blocker with anticonvulsant and mood-stabilizing effects, it is related to oxcarbazepine and is an active metabolite of oxcarbazepine. It has a role as a sodium channel blocker, an anticonvulsant and a drug allergen. It is a carboxamide, a dibenzoazepine and a member of ureas. It derives from a carbamazepine.
IUPAC name: 5-hydroxy-5,6-dihydrobenzo[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/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)
Topological polar surface area: 66.6
XLogP: 1.4
The molecule is an L-alpha-amino acid anion that is the dianion obtained by the deprotonation of the both the carboxy groups of L-glutamic acid. It is a glutamate(2-) and a L-alpha-amino acid anion. It is a conjugate base of a L-glutamate(1-). It is an enantiomer of a D-glutamate(2-).
IUPAC name: (2S)-2-aminopentanedioate
SMILES: N[C@@H](CCC(=O)[O-])C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1
Topological polar surface area: 106.0
XLogP: -2.4
The molecule is a silver salt, a sulfonamidate and a member of pyrimidines. It has a role as an antimicrobial agent and an antibacterial drug. It contains a sulfadiazinate.
IUPAC name: silver;(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide
SMILES: Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+]
SELFIES: [N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S].[Ag+1]
InChI: InChI=1S/C10H9N4O2S.Ag/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1
Topological polar surface area: 95.3
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#7. It derives from an oscr#7. It is a conjugate acid of an oscr#7-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] (E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enethioate
SMILES: C[C@@H]1O[C@@H](OCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][#Branch1][=C][O][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][C@H1][Branch1][C][O][C][C@H1][Ring2][Branch1][S][O]
InChI: InChI=1S/C34H56N7O21P3S/c1-19-20(42)14-21(43)33(59-19)56-12-7-5-4-6-8-24(45)66-13-11-36-23(44)9-10-37-31(48)28(47)34(2,3)16-58-65(54,55)62-64(52,53)57-15-22-27(61-63(49,50)51)26(46)32(60-22)41-18-40-25-29(35)38-17-39-30(25)41/h6,8,17-22,26-28,32-33,42-43,46-47H,4-5,7,9-16H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/b8-6+/t19-,20+,21+,22+,26+,27+,28-,32+,33+/m0/s1
Topological polar surface area: 448.0
XLogP: -5.0
The molecule is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of glutaric acid. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a glutaryl-CoA(5-).
IUPAC name: 5-[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]ethylsulfanyl]-5-oxopentanoic acid
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)CCCC(=O)O
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][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1
Topological polar surface area: 426.0
XLogP: -5.8
The molecule is an N-hydroxy-L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxydihomomethionine. It is a conjugate acid of a N-hydroxy-L-dihomomethioninate.
IUPAC name: (2S)-2-(hydroxyamino)-6-methylsulfanylhexanoic acid
SMILES: CSCCCC[C@H](NO)C(=O)O
SELFIES: [C][S][C][C][C][C][C@H1][Branch1][Ring1][N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
Topological polar surface area: 94.9
XLogP: -1.6
The molecule is a 2-hydroxy fatty acid derived from linoleic acid. It has a role as an Arabidopsis thaliana metabolite, an antineoplastic agent, a PPARalpha agonist and a PPARgamma agonist. It is a 2-hydroxy fatty acid, a long-chain fatty acid and a HODE. It derives from a linoleic acid.
IUPAC name: (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoic acid
SMILES: CCCCC/C=C\C/C=C\CCCCCCC(O)C(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21)/b7-6-,10-9-
Topological polar surface area: 57.5
XLogP: 5.8
The molecule is an enol ether that is the cyclopropylmethyl ether of 3-hydroxy-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]furan-2-one. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in horses and dogs. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, an antineoplastic agent and a non-narcotic analgesic. It is a butenolide, a sulfone, an enol ether and a member of cyclopropanes.
IUPAC name: 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILES: CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1
SELFIES: [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
Topological polar surface area: 78.0
XLogP: 2.2
The molecule is a stilbenoid that is the (+)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (-)-cis-epsilon-viniferin.
IUPAC name: 5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILES: Oc1ccc(/C=C\c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring2][P][/C][=C][\C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28+/m0/s1
Topological polar surface area: 110.0
XLogP: 5.4
The molecule is a member of the class of xanthones that is xanthen-9-one substituted at position 4 by a nitro group and at positions 1 and 8 by hydroxy groups. It has a role as a protein kinase inhibitor. It is a member of xanthones, a polyphenol and a C-nitro compound.
IUPAC name: 1,8-dihydroxy-4-nitroxanthen-9-one
SMILES: O=c1c2c(O)cccc2oc2c([N+](=O)[O-])ccc(O)c12
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][#Branch2]
InChI: InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H
Topological polar surface area: 113.0
XLogP: 2.6
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-21-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-21-hydroxyhenicos-2-enoic acid. It is a conjugate acid of an oscr#37(1-).
IUPAC name: (E)-21-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicos-2-enoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][O][O][C][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][C][O][C][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C27H50O6/c1-23-24(28)22-25(29)27(33-23)32-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-26(30)31/h18,20,23-25,27-29H,2-17,19,21-22H2,1H3,(H,30,31)/b20-18+/t23-,24+,25+,27+/m0/s1
Topological polar surface area: 96.2
XLogP: 8.0
The molecule is a macamide resulting from the formal condensation of the carboxy group of hexadecanoic acid with benzylamine. A moderate inhibitor of fatty acid amide hydrolase. It has a role as a neuroprotective agent, a plant metabolite and an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a secondary carboxamide and a macamide. It derives from a hexadecanoic acid and a benzylamine.
IUPAC name: N-benzylhexadecanamide
SMILES: CCCCCCCCCCCCCCCC(O)=NCc1ccccc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)24-21-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3,(H,24,25)
Topological polar surface area: 29.1
XLogP: 8.4
The molecule is a fumarate salt prepared from tenofovir alafenamide by reaction of one molecule of fumaric acid for every two molecules of tenofovir alafenamide. A prodrug for tenofovir, it is used in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug, a HIV-1 reverse transcriptase inhibitor and a prodrug. It contains a tenofovir alafenamide(1+).
IUPAC name: (E)-but-2-enedioic acid;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.O=C(O)/C=C/C(=O)O
SELFIES: [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][P@][=Branch1][C][=O][Branch2][Ring1][Branch2][C][O][C@H1][Branch1][C][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][P@][=Branch1][C][=O][Branch2][Ring1][Branch2][C][O][C@H1][Branch1][C][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/2C21H29N6O5P.C4H4O4/c2*1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27;5-3(6)1-2-4(7)8/h2*5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*15-,16+,33+;/m11./s1
Topological polar surface area: 362.0
The molecule is a dinitrile that is butanedinitrile substituted by 4-methoxybenzyl and 3,4-dimethoxybenzylidene groups at positions 3 and 2 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a member of methoxybenzenes and a dinitrile.
IUPAC name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]butanedinitrile
SMILES: COc1ccc(CC(C#N)/C(C#N)=C/c2ccc(OC)c(OC)c2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][Branch1][Ring1][C][#N][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H20N2O3/c1-24-19-7-4-15(5-8-19)10-17(13-22)18(14-23)11-16-6-9-20(25-2)21(12-16)26-3/h4-9,11-12,17H,10H2,1-3H3/b18-11+
Topological polar surface area: 75.3
XLogP: 3.6