introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a carotenone that consists of beta,beta-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein. It has a role as an anticoagulant, an antioxidant, a food colouring, a plant metabolite and an animal metabolite. It is a carotenone and a carotenol. It derives from a hydride of a beta-carotene.
IUPAC name: (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O
SELFIES: [C][C][=C][Branch2][Branch1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][Ring2][Ring2][#Branch2][=O]
InChI: InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
Topological polar surface area: 74.6
XLogP: 10.3
The molecule is a dicarboxylic acid that is butanedioic acid substituted at position 2 by a methyl group. It is a conjugate acid of a methylsuccinate.
IUPAC name: 2-methylbutanedioic acid
SMILES: CC(CC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
Topological polar surface area: 74.6
XLogP: -0.2
The molecule is a member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3. It has a role as a vasodilator agent and an antilipemic drug. It is a member of pyridines and an aromatic primary alcohol.
IUPAC name: pyridin-3-ylmethanol
SMILES: OCc1cccnc1
SELFIES: [O][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
Topological polar surface area: 33.1
XLogP: 0.0
The molecule is a carbobicyclic compound and sesquiterpene that is spiro[5.5]undec-2-ene which is substituted by a methylidene group at position 11 and by methyl groups at positions 3, 7 and 7. It is a sesquiterpene and a carbobicyclic compound.
IUPAC name: 5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene
SMILES: C=C1CCCC(C)(C)C12CC=C(C)CC2
SELFIES: [C][=C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3
Topological polar surface area: 0.0
XLogP: 4.7
The molecule is a retinyl ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 13-cis-retinol. It derives from a 13-cis-retinol.
IUPAC name: [(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28-
Topological polar surface area: 26.3
XLogP: 13.6
The molecule is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. It is a glucosamine oligosaccharide and an amino trisaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][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][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/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 polyazaalkane that is tetradecane in which the carbons at positions 1, 5, 10 and 14 are replaced by nitrogens. Spermine has broad actions on cellular metabolism. It has a role as an antioxidant, an immunosuppressive agent and a fundamental metabolite. It is a polyazaalkane and a tetramine. It is a conjugate base of a spermine(4+).
IUPAC name: N,N'-bis(3-aminopropyl)butane-1,4-diamine
SMILES: NCCCNCCCCNCCCN
SELFIES: [N][C][C][C][N][C][C][C][C][N][C][C][C][N]
InChI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
Topological polar surface area: 76.1
XLogP: -1.1
The molecule is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (position 8a). It is a cadinene and a member of hexahydronaphthalenes.
IUPAC name: 4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene
SMILES: CC1=CC2C(=C(C)CCC2C(C)C)CC1
SELFIES: [C][C][=C][C][C][=Branch1][#C][=C][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C][C][C][Ring1][=C]
InChI: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3
Topological polar surface area: 0.0
XLogP: 3.8
The molecule is a hydroxy fatty acid anion that is the conjugate base of (9E)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9E)-12-hydroxyoctadec-9-enoic acid.
IUPAC name: (E)-12-hydroxyoctadec-9-enoate
SMILES: CCCCCCC(O)C/C=C/CCCCCCCC(=O)[O-]
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][O-1]
InChI: InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9+
Topological polar surface area: 60.4
XLogP: 6.4
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of picloram with methanol. It has a role as a herbicide. It is an aminopyridine, a chloropyridine and a methyl ester. It derives from a picloram.
IUPAC name: methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILES: COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
SELFIES: [C][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][=Branch2][Cl]
InChI: InChI=1S/C7H5Cl3N2O2/c1-14-7(13)5-2(8)4(11)3(9)6(10)12-5/h1H3,(H2,11,12)
Topological polar surface area: 65.2
XLogP: 2.6
The molecule is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 5-hydroxyimidazole-4-acetic acid. It is a conjugate base of a 5-hydroxyimidazole-4-acetic acid.
IUPAC name: 2-(4-hydroxy-1H-imidazol-5-yl)acetate
SMILES: O=C([O-])Cc1nc[nH]c1O
SELFIES: [O][=C][Branch1][C][O-1][C][C][N][=C][NH1][C][=Ring1][Branch1][O]
InChI: InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/p-1
Topological polar surface area: 89.0
XLogP: 0.2
The molecule is a 4-pyranone with a 2,3-double bond carrying a hydroxy group at position 3 and a hydroxymethyl group at position 6. It is a deoxyketohexose and an anhydrohexose. It is a conjugate acid of an ascopyrone P(1-).
IUPAC name: (2S)-5-hydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4-one
SMILES: O=C1C[C@@H](CO)OC=C1O
SELFIES: [O][=C][C][C@@H1][Branch1][Ring1][C][O][O][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1
Topological polar surface area: 66.8
XLogP: -0.8
The molecule is a member of pyridines and a tertiary amine. It has a role as a histamine antagonist, a cholinergic antagonist, a sedative, an antiemetic, a H1-receptor antagonist, an anti-allergic agent and an antitussive.
IUPAC name: N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
SMILES: CN(C)CCOC(C)(c1ccccc1)c1ccccn1
SELFIES: [C][N][Branch1][C][C][C][C][O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3
Topological polar surface area: 25.4
XLogP: 2.5
The molecule is a carbamate ester that is the ethyl ester of [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamic acid. It is a member of triazoles, a dichlorobenzene, a dioxolane, a cyclic ketal, an aryl sulfide and a carbamate ester.
IUPAC name: ethyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]carbamate
SMILES: CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
SELFIES: [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring1][S][C][C][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O]
InChI: InChI=1S/C23H23Cl2N3O4S/c1-2-30-22(29)27-17-4-6-19(7-5-17)33-13-18-12-31-23(32-18,14-28-10-9-26-15-28)20-8-3-16(24)11-21(20)25/h3-11,15,18H,2,12-14H2,1H3,(H,27,29)
Topological polar surface area: 99.9
XLogP: 5.4
The molecule is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
IUPAC name: (6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanal
SMILES: CC(C=O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][Ring1][C][=O][C][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1
Topological polar surface area: 77.8
XLogP: 5.2
The molecule is a glycosylxylose consisting of alpha-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and an alpha-D-glucose.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch1][P][O][C@@H1][C][O][C][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][C][O]
InChI: InChI=1S/C11H20O10/c12-1-3-5(13)7(15)9(17)11(20-3)21-4-2-19-10(18)8(16)6(4)14/h3-18H,1-2H2/t3-,4-,5-,6+,7+,8-,9-,10?,11-/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and hexadecanoyl (palmitoyl) respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a tetradecanoate ester. It is a conjugate acid of a 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
IUPAC name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42)/t33-,34+/m0/s1
Topological polar surface area: 149.0
XLogP: 11.1
The molecule is a member of the class of coumarins that is 5,7-dimethoxy-2H-chromen-2-one substituted by a pentyl group and a 1-[4-(dimethylamino)phenyl]-3-(pyrrolidin-1-yl)propyl group at positions 4 and 8, respectively. It is a member of coumarins, an aromatic ether, a member of pyrrolidines and a tertiary amino compound.
IUPAC name: 8-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-pentylchromen-2-one
SMILES: CCCCCc1cc(=O)oc2c(C(CCN3CCCC3)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12
SELFIES: [C][C][C][C][C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][N][C][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S][Ring2][Ring1][O]
InChI: InChI=1S/C31H42N2O4/c1-6-7-8-11-23-20-28(34)37-31-29(23)26(35-4)21-27(36-5)30(31)25(16-19-33-17-9-10-18-33)22-12-14-24(15-13-22)32(2)3/h12-15,20-21,25H,6-11,16-19H2,1-5H3
Topological polar surface area: 51.2
XLogP: 6.5
The molecule is a member of the family of mitomycins that is mitomycin A in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin A(1-).
IUPAC name: [(4S,6S,7R,8S)-13-hydroxy-7-methoxy-12-methyl-10,11-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),12-dien-8-yl]methyl carbamate
SMILES: CO[C@@]12[C@H](COC(=N)O)C3=C(C(O)=C(C)C(=O)C3=O)N1C[C@@H]1N[C@@H]12
SELFIES: [C][O][C@@][C@H1][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][C][=C][Branch1][P][C][Branch1][C][O][=C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][=O][N][Ring2][Ring1][C][C][C@@H1][N][C@@H1][Ring1][Ring1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23-2)13-7(17-13)3-18(9)15/h6-7,13,17,19H,3-4H2,1-2H3,(H2,16,22)/t6-,7+,13+,15-/m1/s1
Topological polar surface area: 141.0
XLogP: -1.8
The molecule is a short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of pivaloyl-CoA; major species at pH 7.3. It is a short chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a pivaloyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC(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]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][Branch1][C][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/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 400.0
XLogP: -4.5
The molecule is an iminium salt composed of 4-([4-(dimethylamino)phenyl]{4-[methyl(phenyl)amino]naphthalen-1-yl}methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a victoria blue 4R(1+).
IUPAC name: [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-methyl-phenylazanium;chloride
SMILES: CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)c3ccccc3)c3ccccc23)cc1.[Cl-]
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][S][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1][C][=C][Ring2][Ring2][C].[Cl-1]
InChI: InChI=1S/C34H34N3.ClH/c1-35(2)27-19-15-25(16-20-27)34(26-17-21-28(22-18-26)36(3)4)32-23-24-33(31-14-10-9-13-30(31)32)37(5)29-11-7-6-8-12-29;/h6-24H,1-5H3;1H/q+1;/p-1
Topological polar surface area: 9.5
The molecule is a member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a member of piperidines, a N-acylazetidine, a tertiary alcohol, an aromatic amine, a secondary amino compound, a difluorobenzene and an organoiodine compound. It is a conjugate base of a cobimetinib(1+).
IUPAC name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
SMILES: O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
SELFIES: [O][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][N][C][C][Branch1][C][O][Branch1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][O]
InChI: InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1
Topological polar surface area: 64.599
XLogP: 3.9
The molecule is a member of the class of xanthones that is xanthone substituted by hydroxy groups at positions 1, 3 and 5. It has been isolated from Anaxagorea luzonensis. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
IUPAC name: 1,3,5-trihydroxyxanthen-9-one
SMILES: O=c1c2cccc(O)c2oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][P][Ring1][Branch2]
InChI: InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H
Topological polar surface area: 87.0
XLogP: 2.4
The molecule is an aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'S)-nadolol.
IUPAC name: (2S,3R)-5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILES: CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2]
InChI: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14+,15-/m1/s1
Topological polar surface area: 82.0
XLogP: 0.7
The molecule is a C79 mycolic acid having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCC
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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][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][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][C]
InChI: InChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-31-35-39-43-51-57-63-69-77(79(81)82)78(80)70-64-58-52-44-40-36-32-28-30-34-38-42-48-54-60-66-74-72-76(74)68-62-56-50-46-45-49-55-61-67-75-71-73(75)65-59-53-47-41-37-33-29-26-20-18-16-14-12-10-8-6-4-2/h73-78,80H,3-72H2,1-2H3,(H,81,82)/t73?,74?,75?,76?,77-,78-/m1/s1
Topological polar surface area: 57.5
XLogP: 38.1
The molecule is a monovalent inorganic anion obtained by deprotonation of hypoiodous acid. It is an iodine oxide, an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypoiodous acid.
IUPAC name: hypoiodite
SMILES: [O-]I
SELFIES: [O-1][I]
InChI: InChI=1S/IO/c1-2/q-1
Topological polar surface area: 23.1
XLogP: 0.3
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-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] (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosa-6,9,12,15,18-pentaenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 406.0
XLogP: 1.3