introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a phenolate anion obtained by deprotonation of the two phenolic hydroxy groups at positions 2 and 6 of dihydrogeodin. It is the major species at pH 7.3. It is a conjugate base of a dihydrogeodin.
IUPAC name: 4,6-dichloro-2-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-5-methylbenzene-1,3-diolate
SMILES: COC(=O)c1cc([O-])cc(OC)c1C(=O)c1c([O-])c(Cl)c(C)c(Cl)c1O
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][Branch1][C][Cl][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C17H14Cl2O7/c1-6-12(18)15(22)11(16(23)13(6)19)14(21)10-8(17(24)26-3)4-7(20)5-9(10)25-2/h4-5,20,22-23H,1-3H3/p-2
Topological polar surface area: 119.0
XLogP: 4.9
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxovaleric acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a valerate. It is a conjugate base of a 3-methyl-2-oxovaleric acid.
IUPAC name: 3-methyl-2-oxopentanoate
SMILES: CCC(C)C(=O)C(=O)[O-]
SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1
Topological polar surface area: 57.2
XLogP: 1.7
The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iron methylchlorin. Major species at pH 7.3. It is a conjugate base of an iron methylchlorin.
IUPAC name: 3-[18-(2-carboxylatoethyl)-3,7,7,8,12,13,17-heptamethyl-8H-porphyrin-21,23-diid-2-yl]propanoate;iron
SMILES: CC1=C(CCC(=O)[O-])c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C)C(C)C4(C)C)c(C)c3CCC(=O)[O-].[Fe]
SELFIES: [C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][C][N-1][C][Branch2][Ring2][=Branch2][C][=C][N][=C][Branch2][Ring1][#Branch1][C][=C][N-1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][=Branch1][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][Branch1][C][C][C][Ring1][P][Branch1][C][C][C][=C][Branch1][C][C][C][=Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O-1].[Fe]
InChI: InChI=1S/C33H38N4O4.Fe/c1-16-17(2)24-13-27-20(5)33(6,7)30(37-27)15-26-19(4)22(9-11-32(40)41)29(36-26)14-28-21(8-10-31(38)39)18(3)25(35-28)12-23(16)34-24;/h12-15,20H,8-11H2,1-7H3,(H4,34,35,36,37,38,39,40,41);/p-4
Topological polar surface area: 107.0
The molecule is a methyl ketone that is benzamide in which one of the meta hydrogens has been replaced by an acetyl group. It is a bacterial secondary metabolite from actinomycete strain WA23-4-4 isolated from the intestinal tract of Periplaneta americana (American cockroach), it shows significant antifungal activity against Candida albicans ATCC 10231 and Aspergillus niger ATCC 16404 but is less active against Trichophyton rubrum ATCC 60836 and Aspergillus fumigatus ATCC 96918. It has a role as an antifungal agent and a bacterial metabolite. It is a member of benzamides, a primary carboxamide, an aromatic ketone and a methyl ketone.
IUPAC name: 3-acetylbenzamide
SMILES: CC(=O)c1cccc(C(=N)O)c1
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H9NO2/c1-6(11)7-3-2-4-8(5-7)9(10)12/h2-5H,1H3,(H2,10,12)
Topological polar surface area: 60.2
XLogP: 0.9
The molecule is a quinolinemonocarboxylic acid that is quinoline-3-carboxylic acid which is substituted by a 4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl group at position 2. It is a quinolinemonocarboxylic acid, an imidazolone and a monocarboxylic acid.
IUPAC name: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid
SMILES: CC(C)C1(C)NC(c2nc3ccccc3cc2C(=O)O)=NC1=O
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][C][N][C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][=N][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)
Topological polar surface area: 91.6
XLogP: 2.5
The molecule is a tertiary alcohol that is DDT in which the benzylic hydrogen has been replaced by a hydroxy group. It is an organochlorine acaricide, a member of monochlorobenzenes and a tertiary alcohol. It derives from a DDT.
IUPAC name: 2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol
SMILES: OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
SELFIES: [O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
InChI: InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H
Topological polar surface area: 20.2
XLogP: 4.3
The molecule is a metallochlorin that is ferroheme b which is trans-dihydroxylated at positions 5 and 6. It is a dicarboxylic acid, a diol, a ferroheme, a metallochlorin and a tertiary alcohol. It derives from a ferroheme b. It is a conjugate acid of a heme d trans-diol(2-).
IUPAC name: 3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron
SMILES: C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)[C@@](C)(O)[C@@]4(O)CCC(=O)O)c(CCC(=O)[O-])c3C.[Fe]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][NH1][C][Branch2][Branch1][Ring2][C][=C][N][=C][Branch2][Ring1][Branch2][C][=C][N-1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][=C][C@@][Branch1][C][C][Branch1][C][O][C@@][Ring2][Ring1][Ring1][Branch1][C][O][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring2][Ring2][C].[Fe]
InChI: InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/p-2/t33-,34-;/m1./s1
Topological polar surface area: 142.0
The molecule is a L-lysine derivative with a glycyl group at the N(6)-position. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-2-amino-6-[(2-aminoacetyl)amino]hexanoic acid
SMILES: NCC(O)=NCCCC[C@H](N)C(=O)O
SELFIES: [N][C][C][Branch1][C][O][=N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1
Topological polar surface area: 118.0
XLogP: -3.7
The molecule is a member of the class of coumarins that is 4-methylumbelliferone in which the hydroxyl hydrogen is replaced by a butyryl group. It has a role as a chromogenic compound. It is a member of coumarins and a butyrate ester. It derives from a 4-methylumbelliferone.
IUPAC name: (4-methyl-2-oxochromen-7-yl) butanoate
SMILES: CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N]
InChI: InChI=1S/C14H14O4/c1-3-4-13(15)17-10-5-6-11-9(2)7-14(16)18-12(11)8-10/h5-8H,3-4H2,1-2H3
Topological polar surface area: 52.6
XLogP: 2.8
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-aminobenzoylacetic acid. It has a role as a bacterial metabolite. It is a conjugate acid of a 2-aminobenzoylacetyl-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] 3-(2-aminophenyl)-3-oxopropanethioate
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)CC(=O)c1ccccc1N
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][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
InChI: InChI=1S/C30H43N8O18P3S/c1-30(2,25(43)28(44)34-8-7-20(40)33-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)31)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h3-6,14-15,19,23-25,29,42-43H,7-13,31H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 432.0
XLogP: -4.3
The molecule is a dihydroxy monocarboxylic acid that is 3-hydroxypropanoic acid substituted by a 3-hydroxyphenyl group at position 3. It has a role as a human urinary metabolite. It is a member of phenols and a dihydroxy monocarboxylic acid. It derives from a 3-hydroxypropionic acid.
IUPAC name: 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid
SMILES: O=C(O)CC(O)c1cccc(O)c1
SELFIES: [O][=C][Branch1][C][O][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)
Topological polar surface area: 77.8
XLogP: -0.4
The molecule is an inorganic sodium salt having bromide as the counterion. It is a bromide salt and an inorganic sodium salt.
IUPAC name: sodium;bromide
SMILES: [Br-].[Na+]
SELFIES: [Br-1].[Na+1]
InChI: InChI=1S/BrH.Na/h1H;/q;+1/p-1
Topological polar surface area: 0.0
The molecule is a very long-chain omega-3 fatty acid that is hexatriacontanoic acid having six double bonds located at positions 18, 21, 24, 27, 30 and 33 (the 18Z,21Z,24Z,27Z,30Z,33Z-isomer). It is an omega-3 fatty acid and a hexatriacontahexaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoate.
IUPAC name: (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=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][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C36H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-35H2,1H3,(H,37,38)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 37.3
XLogP: 13.6
The molecule is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid.
IUPAC name: (3Z)-3-[(4R)-4-hydroxycyclohex-2-en-1-ylidene]-2-oxopropanoate
SMILES: O=C([O-])C(=O)/C=C1\C=C[C@H](O)CC1
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][/C][=C][\C][=C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1]
InChI: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)/p-1/b6-5+/t7-/m0/s1
Topological polar surface area: 77.4
XLogP: 0.7
The molecule is a glycodihydroceramide that is a sphinganine derivative having a D-glucosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen. It has a role as a hapten.
IUPAC name: N-[(2S,3R)-3-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
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][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][O][C][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][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45+,46-,47+,48?/m0/s1
Topological polar surface area: 149.0
XLogP: 16.1
The molecule is a sphingoid that is 4-hydroxyhexadecasphinganine substituted at position 15 by a methyl group. It is a sphingoid, an amino alcohol and a triol. It is a conjugate base of a 4-hydroxy-15-methylhexadecasphinganine(1+).
IUPAC name: (2S,3S,4R)-2-amino-15-methylhexadecane-1,3,4-triol
SMILES: CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C17H37NO3/c1-14(2)11-9-7-5-3-4-6-8-10-12-16(20)17(21)15(18)13-19/h14-17,19-21H,3-13,18H2,1-2H3/t15-,16+,17-/m0/s1
Topological polar surface area: 86.7
XLogP: 3.8
The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2, 5 and 8 by 2-amino-1H-benzimidazol-1-yl, benzylnitrilo and methoxy groups, respectively. It is a ATP-competetive inhibitor of AAA ATPase p97, also known as valosin-containing protein (VCP). It has a role as an antineoplastic agent. It is a member of quinazolines, a member of benzimidazoles, a secondary amino compound, an aromatic amine, an aromatic ether and a primary amino compound.
IUPAC name: 2-(2-aminobenzimidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine
SMILES: COc1cccc2c(=NCc3ccccc3)[nH]c(-n3c(=N)[nH]c4ccccc43)nc12
SELFIES: [C][O][C][=C][C][=C][C][C][=Branch1][O][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Branch1][P][N][C][=Branch1][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][C][Ring2][Ring1][N][=Ring2][Ring1][Branch2]
InChI: InChI=1S/C23H20N6O/c1-30-19-13-7-10-16-20(19)27-23(28-21(16)25-14-15-8-3-2-4-9-15)29-18-12-6-5-11-17(18)26-22(29)24/h2-13H,14H2,1H3,(H2,24,26)(H,25,27,28)
Topological polar surface area: 90.9
XLogP: 4.5
The molecule is an optically active form of cysteine having D-configuration. It is a cysteine and a D-alpha-amino acid. It is a conjugate base of a D-cysteinium. It is a conjugate acid of a D-cysteinate(1-). It is an enantiomer of a L-cysteine. It is a tautomer of a D-cysteine zwitterion.
IUPAC name: (2S)-2-amino-3-sulfanylpropanoic acid
SMILES: N[C@H](CS)C(=O)O
SELFIES: [N][C@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1
Topological polar surface area: 64.3
XLogP: -2.5
The molecule is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by a cyclopropyl group at position 1, an oxo group at position 4, a (1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl group at position 7, and a difluoromethoxy group at position 8. It has a role as an antibacterial drug and a non-steroidal anti-inflammatory drug. It is a quinolone antibiotic, a quinolinemonocarboxylic acid, an organofluorine compound, a member of cyclopropanes, an aromatic ether and a member of isoindoles.
IUPAC name: 1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid
SMILES: C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21
SELFIES: [C][C@H1][N][C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring1][P][O][C][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][O][Ring2][Ring1][=C]
InChI: InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1
Topological polar surface area: 78.9
XLogP: 2.1
The molecule is an oxo monocarboxylic acid that is acetylpyruvic acid in which one of the hydrogens of the methyl group is replaced by a hydroxy group. It is a hydroxy monocarboxylic acid, an oxo monocarboxylic acid and a beta-diketone. It derives from an acetylpyruvic acid. It is a conjugate acid of a 5-hydroxy-2,4-dioxopentanoate.
IUPAC name: 5-hydroxy-2,4-dioxopentanoic acid
SMILES: O=C(CO)CC(=O)C(=O)O
SELFIES: [O][=C][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)
Topological polar surface area: 91.7
XLogP: -1.1
The molecule is a pentacyclic triterpenoid that is asiatic acid substituted by a hydroxy group at position 19. It has been isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a tetrol. It derives from an asiatic acid. It derives from a hydride of an ursane.
IUPAC name: (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
SELFIES: [C][C@@H1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][N][C][C][C@][Ring1][S][Ring2][Ring1][Branch1][C][C@@H1][Ring2][Ring1][=N][C@][Ring2][Ring1][P][Branch1][C][C][O]
InChI: InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1
Topological polar surface area: 118.0
XLogP: 4.3
The molecule is a tripeptide composed of L-methionine, L-alanine, and L-methionine joined in sequence by peptide linkages. It derives from a L-alanine and a L-methionine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILES: CSCC[C@H](N=C(O)[C@H](C)N=C(O)[C@@H](N)CCSC)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch2][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][S][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H25N3O4S2/c1-8(15-12(18)9(14)4-6-21-2)11(17)16-10(13(19)20)5-7-22-3/h8-10H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-,10-/m0/s1
Topological polar surface area: 172.0
XLogP: -3.4
The molecule is the (S)-enantiomer of 1-phenylethanol. It has a role as a mouse metabolite. It is an enantiomer of a (R)-1-phenylethanol.
IUPAC name: (1S)-1-phenylethanol
SMILES: C[C@H](O)c1ccccc1
SELFIES: [C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1
Topological polar surface area: 20.2
XLogP: 1.4
The molecule is a methyl-branched fatty acid that is octacosanoic acid (montanic acid) substituted by a methyl group at position 26. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from an octacosanoic acid.
IUPAC name: 26-methyloctacosanoic acid
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][Branch1][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][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H58O2/c1-3-28(2)26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29(30)31/h28H,3-27H2,1-2H3,(H,30,31)
Topological polar surface area: 37.3
XLogP: 13.9
The molecule is a hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has a role as a vitamin D receptor agonist and an antineoplastic agent. It is a member of D3 vitamins, a deuterated compound, a hydroxycalciol, an organofluorine compound and a tetrol.
IUPAC name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
SELFIES: [C][=C][/C][=Branch2][Branch1][S][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring2][=Branch2][C@@H1][Branch2][Ring1][#Branch2][C][C][#C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][#C][Ring2][Ring1][O][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C32H44F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1
Topological polar surface area: 80.9
XLogP: 6.5
The molecule is a chloropyridine that is 2-chloropyridine which is substituted by a trichloromethyl group at position 6. It is a nitrification inhibitor that is co-applied with nitrogen fertilizer in agroecosystems. It has a role as a nitrification inhibitor, an antibacterial agent and an agrochemical.
IUPAC name: 2-chloro-6-(trichloromethyl)pyridine
SMILES: Clc1cccc(C(Cl)(Cl)Cl)n1
SELFIES: [Cl][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=N][Ring1][#Branch2]
InChI: InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H
Topological polar surface area: 12.9
XLogP: 3.4
The molecule is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine.
IUPAC name: [(2R)-2-hydroxy-3-[(Z)-octadec-1-enoxy]propyl] 2-[[(Z)-octadec-9-enoyl]amino]ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC([O-])=NCCOP(=O)(O)OC[C@H](O)CO/C=C\CCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-47-38-40(43)39-49-50(45,46)48-37-35-42-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,36,40,43H,3-17,19,21-32,34-35,37-39H2,1-2H3,(H,42,44)(H,45,46)/p-1/b20-18-,36-33-/t40-/m1/s1
Topological polar surface area: 117.0
XLogP: 13.9
The molecule is a member of the class of phenols that is 4-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. It has a role as a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic, an environmental contaminant, a human blood serum metabolite and a hepatotoxic agent. It is a member of phenols and a member of acetamides. It derives from a 4-aminophenol.
IUPAC name: N-(4-hydroxyphenyl)acetamide
SMILES: CC(O)=Nc1ccc(O)cc1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
Topological polar surface area: 49.3
XLogP: 0.5
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It is a conjugate base of a ferrozine free acid.
IUPAC name: 4-[3-pyridin-2-yl-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate
SMILES: O=S(=O)([O-])c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][N]
InChI: InChI=1S/C20H14N4O6S2/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17/h1-12H,(H,25,26,27)(H,28,29,30)/p-2
Topological polar surface area: 183.0
XLogP: 0.5