introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a thiochromane that is acetylene in which the hydrogens are replaced by 5-carboxypyridin-2-yl and 4,4-dimethylthiochroman-6-yl groups. It is the active form of the prodrug tazarotene. It has a role as a keratolytic drug and a teratogenic agent. It is a monocarboxylic acid, a thiochromane, a retinoid and a member of pyridines.
IUPAC name: 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid
SMILES: CC1(C)CCSc2ccc(C#Cc3ccc(C(=O)O)cn3)cc21
SELFIES: [C][C][Branch1][C][C][C][C][S][C][=C][C][=C][Branch2][Ring1][C][C][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2][C][=C][Ring1][P][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)
Topological polar surface area: 75.5
XLogP: 4.2
The molecule is an organic sodium salt which is the disodium salt of gold thiomalic acid, with a basic unit comprising two sodium cations and a divalent aurothiomalate anion. It contains an aurothiomalate(2-).
IUPAC name: disodium;gold(1+);2-sulfidobutanedioate
SMILES: O=C([O-])CC([S-])C(=O)[O-].[Au+].[Na+].[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][C][S-1][C][=Branch1][C][=O][O-1].[Au+1].[Na+1].[Na+1]
InChI: InChI=1S/C4H6O4S.Au.2Na/c5-3(6)1-2(9)4(7)8;;;/h2,9H,1H2,(H,5,6)(H,7,8);;;/q;3*+1/p-3
Topological polar surface area: 81.3
The molecule is a member of the class of pyrrolidin-2-ones with formula C18H25NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a member of pyrrolidin-2-ones, an enol and a primary alcohol.
IUPAC name: (3Z)-3-[(2E,4E,6E)-1-hydroxydodeca-2,4,6-trienylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
SMILES: CCCCC/C=C/C=C/C=C/C(O)=C1\C(=O)C(CO)N(C)C1=O
SELFIES: [C][C][C][C][C][/C][=C][/C][=C][/C][=C][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][Branch1][C][C][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C18H25NO4/c1-3-4-5-6-7-8-9-10-11-12-15(21)16-17(22)14(13-20)19(2)18(16)23/h7-12,14,20-21H,3-6,13H2,1-2H3/b8-7+,10-9+,12-11+,16-15-
Topological polar surface area: 77.8
XLogP: 4.2
The molecule is an N-sulfonylcarboxamide that is (Z)-11-methyldodec-2-enamide in which one of the hydrogens attached to the nitrogen is replaced by a methanesulfonyl (mesyl) group. It derives from a methanesulfonic acid.
IUPAC name: (Z)-11-methyl-N-methylsulfonyldodec-2-enamide
SMILES: CC(C)CCCCCCC/C=C\C(O)=NS(C)(=O)=O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][/C][=C][\C][Branch1][C][O][=N][S][Branch1][C][C][=Branch1][C][=O][=O]
InChI: InChI=1S/C14H27NO3S/c1-13(2)11-9-7-5-4-6-8-10-12-14(16)15-19(3,17)18/h10,12-13H,4-9,11H2,1-3H3,(H,15,16)/b12-10-
Topological polar surface area: 71.6
XLogP: 4.4
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (R)-dichlorprop. The major species at pH 7.3 It is a conjugate base of a (R)-dichlorprop. It is an enantiomer of a (S)-dichlorprop(1-).
IUPAC name: (2R)-2-(2,4-dichlorophenoxy)propanoate
SMILES: C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)[O-]
SELFIES: [C][C@@H1][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m1/s1
Topological polar surface area: 49.4
XLogP: 4.1
The molecule is a steroid ester and a terminal acetylenic compound. It has a role as an estrogen receptor modulator, a contraceptive drug and a synthetic oral contraceptive. It derives from an ethynodiol.
IUPAC name: [(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES: C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C
SELFIES: [C][#C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@@H1][Ring1][#Branch2][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch2][C]
InChI: InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1
Topological polar surface area: 52.6
XLogP: 3.9
The molecule is a cytidine phosphate compound having the phosphate group at the 2'-position. It is a pyrimidine ribonucleoside 2'-monophosphate and a cytidine phosphate. It is a conjugate acid of a cytidine 2'-phosphate(2-).
IUPAC name: [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][O][=N][Ring2][Ring1][Ring2]
InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 175.0
XLogP: -3.2
The molecule is a DiHOME obtained by formal dihydroxylation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of a 9,10-DiHOME(1-).
IUPAC name: (Z)-9,10-dihydroxyoctadec-12-enoic acid
SMILES: CCCCC/C=C\CC(O)C(O)CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-
Topological polar surface area: 77.8
XLogP: 4.6
The molecule is a member of the family of dapdiamides consisting of alanylleucine, in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide C zwitterion.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CN=C(O)/C=C/C(=N)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][N][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H22N4O5/c1-7(2)5-9(13(21)22)17-12(20)8(14)6-16-11(19)4-3-10(15)18/h3-4,7-9H,5-6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/b4-3+/t8-,9-/m0/s1
Topological polar surface area: 165.0
XLogP: -3.4
The molecule is a fluorobenzoic acid that is benzoic acid substituted by a fluoro group at position 3. It is a conjugate acid of a 3-fluorobenzoate.
IUPAC name: 3-fluorobenzoic acid
SMILES: O=C(O)c1cccc(F)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
Topological polar surface area: 37.3
XLogP: 2.2
The molecule is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine.
IUPAC name: 2-acetyloxyethyl(trimethyl)azanium
SMILES: CC(=O)OCC[N+](C)(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
Topological polar surface area: 26.3
XLogP: 0.2
The molecule is a dihydroxydocosahexaenoic acid that is (4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7R- and 14S-positions. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite, a hepatoprotective agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
IUPAC name: (4Z,7R,8E,10E,12Z,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
SMILES: CC/C=C\C/C=C\C[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][\C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1
Topological polar surface area: 77.8
XLogP: 4.0
The molecule is conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol arising from protonation of the guanidino groups; major species at pH 7.3. It is a conjugate acid of a 1-guanidino-1-deoxy-scyllo-inositol.
IUPAC name: diaminomethylidene-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]azanium
SMILES: NC(=[NH2+])NC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [N][C][=Branch1][C][=NH2+1][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1?,2-,3+,4+,5-,6?
Topological polar surface area: 167.0
XLogP: -4.6
The molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by a sulfo group, while the other is substituted at a meta position by a sulfo group and at the para position by an amino group. The disodium salt is the biological stain 'fast yellow'. It is a member of azobenzenes, an amino sulfonic acid and a primary arylamine. It is a conjugate acid of a 4-aminoazobenzene-3,4'-disulfonate.
IUPAC name: 2-amino-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILES: Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
SELFIES: [N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C12H11N3O6S2/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18/h1-7H,13H2,(H,16,17,18)(H,19,20,21)
Topological polar surface area: 176.0
XLogP: 0.2
The molecule is a dibenzopyran that is Delta(9)-tetrahydrocannabinol which is lacking the hydroxy group and in which the pentyl group at position 3 has been replaced by a 1,1-dimethylbutyl group. A potent and highly selective CB2 receptor agonist. It has a role as a CB2 receptor agonist, an antineoplastic agent, a vasodilator agent, an anti-inflammatory agent, an apoptosis inhibitor, an analgesic and an opioid analgesic. It is a dibenzopyran, an organic heterotricyclic compound and a benzochromene.
IUPAC name: (6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene
SMILES: CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
SELFIES: [C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][=C][Branch1][C][C][C][C@@H1][Ring1][=C][Ring1][#Branch1]
InChI: InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
Topological polar surface area: 9.2
XLogP: 6.4
The molecule is a trichothecene mycotoxin produced by Fusarium to which wheat, barley, maize (corn) and their products are susceptible to contamination. It has a role as a mycotoxin. It is a trichothecene, a cyclic ketone, a secondary alpha-hydroxy ketone, a primary alcohol, an enone and a triol.
IUPAC name: (1R,2R,3S,7R,9R,10R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
SMILES: CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@@]2(CO)[C@H](O)C1=O)[C@@]31CO1
SELFIES: [C][C][=C][C@H1][O][C@@H1][C@H1][Branch1][C][O][C][C@][Branch1][C][C][Branch1][S][C@@][Ring1][=Branch2][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][Ring1][S][=O][C@@][Ring1][=C][C][O][Ring1][Ring1]
InChI: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15-/m1/s1
Topological polar surface area: 99.5
XLogP: -0.7
The molecule is a hydrate that is the hexahydrate of nickel sulfate. It has a role as a sensitiser. It contains a nickel sulfate.
IUPAC name: nickel(2+);sulfate;hexahydrate
SMILES: O.O.O.O.O.O.O=S(=O)([O-])[O-].[Ni+2]
SELFIES: [O].[O].[O].[O].[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Ni+2]
InChI: InChI=1S/Ni.H2O4S.6H2O/c;1-5(2,3)4;;;;;;/h;(H2,1,2,3,4);6*1H2/q+2;;;;;;;/p-2
Topological polar surface area: 94.6
The molecule is a sulfonium betaine obtained by deprotonation of the carboxy group of 3-dimethylsulfoniopropionic acid. It has a role as an osmolyte and a marine metabolite.
IUPAC name: 3-dimethylsulfoniopropanoate
SMILES: C[S+](C)CCC(=O)[O-]
SELFIES: [C][S+1][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3
Topological polar surface area: 41.1
XLogP: 1.0
The molecule is a sialotetraosylceramide consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage. It is a sialotetraosylceramide and an oligosaccharide sulfate. It contains a delta-lactam ring.
IUPAC name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(3R,4R,8S)-8-hydroxy-6-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxa-5-azabicyclo[2.2.2]octan-1-yl]oxy]oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](OC56C[C@H](O)[C@@H](N=C5O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][O][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][N][=C][Ring1][#Branch1][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring1][S][C@H1][Ring2][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][C][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C71H127N3O32S/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-50(83)73-42(43(80)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-96-67-58(89)57(88)61(48(38-78)100-67)102-68-59(90)64(54(85)46(36-76)98-68)104-66-52(72-41(3)79)56(87)62(49(101-66)40-97-107(93,94)95)103-69-60(91)65(55(86)47(37-77)99-69)106-71-34-44(81)51(74-70(71)92)63(105-71)53(84)45(82)35-75/h30,32,42-49,51-69,75-78,80-82,84-91H,4-29,31,33-40H2,1-3H3,(H,72,79)(H,73,83)(H,74,92)(H,93,94,95)/b32-30+/t42-,43+,44-,45+,46+,47+,48+,49+,51+,52+,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64-,65-,66-,67+,68-,69-,71?/m0/s1
Topological polar surface area: 555.0
XLogP: 3.3
The molecule is a methyl ester that is 1H-indole substituted by a 3-methoxy-3-oxoprop-1-en-2-yl group at position 2 and a 2-(5-ethyl-3,4-dihydropyridin-1(2H)-yl)ethyl groups at position 3. It is a transient intermediate in the synthesis of indole alkaloids such as vindoline and vincadifformine. It is an enamine, a methyl ester, a monoterpenoid indole alkaloid, an enoate ester, a tetrahydropyridine, a tertiary amino compound, a secondary amino compound and an olefinic compound. It is a conjugate base of a secodine(1+).
IUPAC name: methyl 2-[3-[2-(5-ethyl-3,4-dihydro-2H-pyridin-1-yl)ethyl]-1H-indol-2-yl]prop-2-enoate
SMILES: C=C(C(=O)OC)c1[nH]c2ccccc2c1CCN1C=C(CC)CCC1
SELFIES: [C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][=C][Branch1][Ring1][C][C][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C21H26N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-6,9-10,14,22H,2,4,7-8,11-13H2,1,3H3
Topological polar surface area: 45.3
XLogP: 4.2
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 (E)-2-pentadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-pentadecenoyl-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)-pentadec-2-enethioate
SMILES: CCCCCCCCCCCC/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][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/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h15-16,23-25,29-31,35,46-47H,4-14,17-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/b16-15+/t25-,29-,30-,31+,35-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.0
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 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 5,6-EET. It is a conjugate acid of a 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-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] 4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=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][O][C][Ring1][Ring1][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/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-28-29(63-28)18-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h8-9,11-12,14-15,26-30,34-36,40,51-52H,4-7,10,13,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-/t28?,29?,30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 402.0
XLogP: 0.0
The molecule is a hydrochloride salt resulting from the formal reaction of 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine with 2 mol eq. of hydrogen chloride. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It contains a PF-670462 free base(2+).
IUPAC name: 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;dihydrochloride
SMILES: Cl.Cl.N=c1nc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)cc[nH]1
SELFIES: [Cl].[Cl].[N][=C][N][=C][Branch2][Ring1][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][NH1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C19H20FN5.2ClH/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15;;/h6-12,15H,1-5H2,(H2,21,22,24);2*1H
Topological polar surface area: 69.6
The molecule is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at position 3 and 4 on each phenyl group are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.
IUPAC name: 1,2-dichloro-4-(3,4-dichlorophenyl)benzene
SMILES: Clc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl
SELFIES: [Cl][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][=C][Cl]
InChI: InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H
Topological polar surface area: 0.0
XLogP: 6.6
The molecule is a C27 bile acid that is 5beta-cholest-24-en-26-oic acid substituted by hydroxy groups at positions 3alpha and 7beta. It has a role as a metabolite. It is a cholestanoid, a 3alpha-hydroxy steroid, a dihydroxy monocarboxylic acid, a bile acid, a 7beta-hydroxy steroid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of a 5beta-cholestane.
IUPAC name: (E,6R)-6-[(3R,5S,7S,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]-2-methylhept-2-enoic acid
SMILES: C/C(=C\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)C(=O)O
SELFIES: [C][/C][=Branch2][Ring2][N][=C][\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][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h7,16,18-24,28-29H,5-6,8-15H2,1-4H3,(H,30,31)/b17-7+/t16-,18+,19-,20-,21+,22+,23+,24+,26+,27-/m1/s1
Topological polar surface area: 77.8
XLogP: 6.3
The molecule is conjugate base of D-arabinonic acid. It is a conjugate base of a D-arabinonic acid. It is an enantiomer of a L-arabinonate.
IUPAC name: (2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate
SMILES: O=C([O-])[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1
Topological polar surface area: 121.0
XLogP: -1.6
The molecule is a primary aliphatic amine that is pentane substituted by an amino group at position 3. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a pentane.
IUPAC name: pentan-3-amine
SMILES: CCC(N)CC
SELFIES: [C][C][C][Branch1][C][N][C][C]
InChI: InChI=1S/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3
Topological polar surface area: 26.0
XLogP: 1.1