introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sphingoid obtained by formal hydrogenation of the C=C bond of hexadecasphingosine. It is a sphingoid and an aminodiol. It derives from a hexadecasphing-4-enine. It is a conjugate base of a hexadecasphinganine(1+).
IUPAC name: (2S,3R)-2-aminohexadecane-1,3-diol
SMILES: CCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15-16,18-19H,2-14,17H2,1H3/t15-,16+/m0/s1
Topological polar surface area: 66.5
XLogP: 4.7
The molecule is a diester resulting from the formal sequential esterification of the hydroxy group of one molecule of (3R)-3-hydroxybutyric acid with the carboxy group of a second, followed by the esterification of the hydroxy group of the product with the carboxy group of a third molecule of (3R)-3-hydroxybutyric acid. Isolated from the Japanese inedible mushroom Hypoxylon truncatum and also the sponge-derived actinomycete Micromonospora sp. RV43. It has a role as a fungal metabolite. It is a diester and a (3R)-3-hydroxybutanoic acid oligomer. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate.
IUPAC name: (3R)-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxybutanoic acid
SMILES: C[C@H](CC(=O)O)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)O
SELFIES: [C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C12H20O7/c1-7(13)4-11(16)19-9(3)6-12(17)18-8(2)5-10(14)15/h7-9,13H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m1/s1
Topological polar surface area: 110.0
XLogP: 0.0
The molecule is an angelica lactone and a butenolide. It derives from a but-3-en-4-olide. It is a tautomer of a beta-angelica lactone.
IUPAC name: 5-methyl-3H-furan-2-one
SMILES: CC1=CCC(=O)O1
SELFIES: [C][C][=C][C][C][=Branch1][C][=O][O][Ring1][=Branch1]
InChI: InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3
Topological polar surface area: 26.3
XLogP: 0.6
The molecule is a diester obtained by the formal condensation of carboxy groups of glutaric acid with two molecules of ethanol respectively. It has a role as a metabolite. It derives from a glutaric acid.
IUPAC name: diethyl pentanedioate
SMILES: CCOC(=O)CCCC(=O)OCC
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3
Topological polar surface area: 52.6
XLogP: 1.0
The molecule is an oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a prephenate(2-) and a (1s,4s)-prephenate(2-).
IUPAC name: 1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
SMILES: O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)
Topological polar surface area: 112.0
XLogP: -0.5
The molecule is a 3-acyl-sn-glycerol in which the acyl group is (9Z)-octadec-9-enoyl. It is a 3-acyl-sn-glycerol and a 1-oleoylglycerol. It derives from an oleic acid.
IUPAC name: [(2R)-2,3-dihydroxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1
Topological polar surface area: 66.8
XLogP: 6.5
The molecule is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 6-phosphate. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 6-phosphate.
IUPAC name: [(2S,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])OC1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][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/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1?,2-,3-,4-,5+,6?/m1/s1
Topological polar surface area: 174.0
XLogP: -5.0
The molecule is a quinolinium ion that is 1-methylquinolinium substituted by dimethylamino group at position 6 and a (E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl at position 2. It is a anthelminthic drug active against pinworms. The salts of pyrvinium can also be used as anticancer agents. It has a role as an antineoplastic agent and an anthelminthic drug.
IUPAC name: 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
SMILES: Cc1cc(C=Cc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
SELFIES: [C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][Ring1][=Branch2][=N+1][Ring1][=N][C][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1
Topological polar surface area: 12.0
XLogP: 5.9
The molecule is an isothiocyanate having a methyl group attached to the nitrogen. It is also the active nematicide of the pronematicide metam-sodium. It has a role as a fumigant, a nematicide and a lachrymator.
IUPAC name: methylimino(sulfanylidene)methane
SMILES: CN=C=S
SELFIES: [C][N][=C][=S]
InChI: InChI=1S/C2H3NS/c1-3-2-4/h1H3
Topological polar surface area: 44.4
XLogP: 0.9
The molecule is an aminoglycoside phosphate. It derives from a kanamycin A. It is a conjugate base of a kanamycin A 3'-phosphate(2+).
IUPAC name: [(2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-4-yl] dihydrogen phosphate
SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1O
SELFIES: [N][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@H1][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][N][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][Ring2][N][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1
Topological polar surface area: 329.0
XLogP: -10.3
The molecule is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, a beta-L-rhamnoside, a quercetin O-glycoside and a member of flavonols. It derives from a beta-L-rhamnopyranose.
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILES: C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring1][S][=C][Ring2][Ring1][Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21+/m0/s1
Topological polar surface area: 186.0
XLogP: 0.9
The molecule is the (R)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It has a role as a bacterial metabolite. It is a conjugate acid of a (R)-3-(indol-3-yl)-2-oxobutyrate. It is an enantiomer of a (S)-3-(indol-3-yl)-2-oxobutyric acid.
IUPAC name: (3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
SMILES: C[C@@H](C(=O)C(=O)O)c1c[nH]c2ccccc12
SELFIES: [C][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m1/s1
Topological polar surface area: 70.2
XLogP: 2.0
The molecule is a methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the (much less active) enantiomer of the proherbicide haloxyfop-P-methyl. It derives from a (S)-haloxyfop. It is an enantiomer of a haloxyfop-P-methyl.
IUPAC name: methyl (2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
SMILES: COC(=O)[C@H](C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3/t9-/m0/s1
Topological polar surface area: 57.6
XLogP: 4.5
The molecule is a peptide cation that is the conjugate acid of beta-alanyl-L-lysine zwitterion, arising from the protonation of one of the amino groups. Major species at pH 7.3. It is a conjugate acid of a beta-alanyl-L-lysine zwitterion.
IUPAC name: (2S)-6-azaniumyl-2-(3-azaniumylpropanoylamino)hexanoate
SMILES: NCCC(O)=N[C@@H](CCCC[NH3+])C(=O)O
SELFIES: [N][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1/t7-/m0/s1
Topological polar surface area: 125.0
XLogP: -4.8
The molecule is a bridged organic heteropentacyclic compund that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by hydroxy groups at positions 4 and 7, a methoxy group at position 9 and a methyl group at position 2 (the 2S,4R,6S stereoisomer). It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of phenols, an organic heteropentacyclic compound, a cyclic ketone, a bridged compound and a cyclic ketal.
IUPAC name: (1S,17S,19R)-3,19-dihydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
SMILES: COc1cccc2oc3cc4c(c(O)c3c(=O)c12)[C@@H]1C[C@@H](O)C[C@](C)(O4)O1
SELFIES: [C][O][C][=C][C][=C][C][O][C][=C][C][=C][Branch1][P][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][S][=Ring1][N][C@@H1][C][C@@H1][Branch1][C][O][C][C@][Branch1][C][C][Branch1][Ring2][O][Ring1][S][O][Ring1][=Branch2]
InChI: InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3/t9-,13+,20+/m1/s1
Topological polar surface area: 94.4
XLogP: 2.8
The molecule is an omega-hydroxy-long-chain fatty acid that is tridecanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a tridecanoic acid.
IUPAC name: 13-hydroxytridecanoic acid
SMILES: O=C(O)CCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C13H26O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h14H,1-12H2,(H,15,16)
Topological polar surface area: 57.5
XLogP: 3.2
The molecule is a triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia. It has a role as an anxiolytic drug, an anticonvulsant and a GABA modulator. It is a member of triazoles and a triazolobenzodiazepine.
IUPAC name: 8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES: Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
SELFIES: [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][C][=N][N][=C][N][Ring1][Branch1][Ring1][P]
InChI: InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
Topological polar surface area: 43.1
XLogP: 1.7
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
IUPAC name: (1R,4R,8R,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione
SMILES: CC1=C(O)C(=O)[C@@H]2CC(=O)[C@@]34C(O)=N[C@@H](Cc5c[nH]c6ccccc56)[C@@H]3[C@H](C)[C@@]3(C)O[C@H]3[C@@H]4/C=C/C[C@H](C)[C@@H]12
SELFIES: [C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][C@@][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][S][C@H1][Branch1][C][C][C@@][Branch1][C][C][O][C@H1][Ring1][Ring2][C@@H1][Ring2][Ring1][#Branch1][/C][=C][/C][C@H1][Branch1][C][C][C@@H1][Ring2][Ring2][=Branch1][Ring2][Ring1][P]
InChI: InChI=1S/C32H36N2O5/c1-15-8-7-10-21-29-31(4,39-29)17(3)26-23(12-18-14-33-22-11-6-5-9-19(18)22)34-30(38)32(21,26)24(35)13-20-25(15)16(2)27(36)28(20)37/h5-7,9-11,14-15,17,20-21,23,25-26,29,33,36H,8,12-13H2,1-4H3,(H,34,38)/b10-7+/t15-,17-,20+,21-,23-,25-,26-,29-,31+,32+/m0/s1
Topological polar surface area: 112.0
XLogP: 3.6
The molecule is a dihydroxy monocarboxylic acid that is 11-hydroxyundecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from an 11-hydroxyundecanoic acid.
IUPAC name: (3R)-3,11-dihydroxyundecanoic acid
SMILES: O=C(O)C[C@H](O)CCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C11H22O4/c12-8-6-4-2-1-3-5-7-10(13)9-11(14)15/h10,12-13H,1-9H2,(H,14,15)/t10-/m1/s1
Topological polar surface area: 77.8
XLogP: 1.5
The molecule is a member of the class of furans that in which the furan ring is substituted by a (2-amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl group at position 2 and a 4,5-dimethyl-2-nitrophenyl group at position 5, and i which the amino substituent of the thiazolone has been substituted by a 3-carboxy-4-chlorophenyl group. It is a direct activator of the alpha-subunit of AMP-activated protein kinase (5' adenosine monophosphate-activated protein kinase, AMPK). It has a role as a protein kinase agonist. It is a member of 1,3-thiazoles, a biaryl, a member of furans, a C-nitro compound, an aminobenzoic acid and a member of monochlorobenzenes.
IUPAC name: 2-chloro-5-[[(5E)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILES: Cc1cc(-c2ccc(/C=C3/SC(=Nc4ccc(Cl)c(C(=O)O)c4)N=C3O)o2)c([N+](=O)[O-])cc1C
SELFIES: [C][C][=C][C][Branch2][Ring2][O][C][=C][C][=C][Branch2][Ring1][S][/C][=C][/S][C][=Branch2][Ring1][Ring2][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][N][=C][Ring1][S][O][O][Ring2][Ring1][#Branch1][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][S][C]
InChI: InChI=1S/C23H16ClN3O6S/c1-11-7-16(18(27(31)32)8-12(11)2)19-6-4-14(33-19)10-20-21(28)26-23(34-20)25-13-3-5-17(24)15(9-13)22(29)30/h3-10H,1-2H3,(H,29,30)(H,25,26,28)/b20-10+
Topological polar surface area: 163.0
XLogP: 5.5
The molecule is a piperidinemonocarboxylic acid. It is a conjugate acid of a 1-piperideine-2-carboxylate. It is a tautomer of a 1-piperideine-2-carboxylic acid zwitterion.
IUPAC name: 2,3,4,5-tetrahydropyridine-6-carboxylic acid
SMILES: O=C(O)C1=NCCCC1
SELFIES: [O][=C][Branch1][C][O][C][=N][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)
Topological polar surface area: 49.7
XLogP: 0.0
The molecule is the N-amidino derivative of taurine. It is a member of guanidines and an organosulfonic acid. It derives from a taurine. It is a tautomer of a taurocyamine zwitterion.
IUPAC name: 2-(diaminomethylideneamino)ethanesulfonic acid
SMILES: N=C(N)NCCS(=O)(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)
Topological polar surface area: 127.0
XLogP: -2.4
The molecule is a 14-HDoHE in which the stereocentre at position 14 has S-configuration. It is a conjugate acid of a (14S)-HDoHE(1-). It is an enantiomer of a (14R)-HDoHE.
IUPAC name: (4Z,7Z,10Z,12E,14S,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
SMILES: CC/C=C\C/C=C\C[C@H](O)/C=C/C=C\C/C=C\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][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.1
The molecule is a thiosugar that is beta-D-galactopyranose in which the hydroxy group at position 6 is replaced by a sulfanyl group. It is a thiosugar, a thiol and a monosaccharide derivative.
IUPAC name: (2R,3R,4S,5R,6S)-6-(sulfanylmethyl)oxane-2,3,4,5-tetrol
SMILES: O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CS)[C@@H]1O
SELFIES: [O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][S][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C6H12O5S/c7-3-2(1-12)11-6(10)5(9)4(3)8/h2-10,12H,1H2/t2-,3+,4+,5-,6-/m1/s1
Topological polar surface area: 91.2
XLogP: -2.2
The molecule is an organic sodium salt that is the dihydrate form of tolmetin sodium. Used as a nonselective nonsteroidal anti-inflammatory drug. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It is an organic sodium salt and a hydrate. It contains a tolmetin sodium.
IUPAC name: sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate
SMILES: Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.O.O.[Na+]
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C].[O].[O].[Na+1]
InChI: InChI=1S/C15H15NO3.Na.2H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;;/h3-8H,9H2,1-2H3,(H,17,18);;2*1H2/q;+1;;/p-1
Topological polar surface area: 64.099
The molecule is an alkane-alpha,omega-diamine in which the two amino groups are separated by eight methylene groups. It derives from a hydride of an octane.
IUPAC name: octane-1,8-diamine
SMILES: NCCCCCCCCN
SELFIES: [N][C][C][C][C][C][C][C][C][N]
InChI: InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2
Topological polar surface area: 52.0
XLogP: 0.9
The molecule is a hexadienal that is hexanal with trans double bonds at positions 2 and 4. It is found in tomatoes, kiwi fruit, mangoes, potato chips, herbs and spices. It has a role as a flavouring agent and a plant metabolite. It is a polyunsaturated fatty aldehyde, a hexadienal and a volatile organic compound.
IUPAC name: (2E,4E)-hexa-2,4-dienal
SMILES: C/C=C/C=C/C=O
SELFIES: [C][/C][=C][/C][=C][/C][=O]
InChI: InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+
Topological polar surface area: 17.1
XLogP: 1.2
The molecule is a pimarane diterpenoid that is (1S,4aS,4bS,7R,10aS)-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene carrying a carboxy group at position 1 and a vinyl group at position 7. It is a natural product found in several plant species. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monocarboxylic acid and a pimarane diterpenoid.
IUPAC name: (1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILES: C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
SELFIES: [C][=C][C@][Branch1][C][C][C][=C][C][C][C@@H1][C@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Ring1][#C][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1
Topological polar surface area: 37.3
XLogP: 5.5
The molecule is a monoazo compound consisting of diazene with a 5-nitrothiazol-2-yl group attached to one nitrogen and a substituted 4-aminophenyl group attached to the other; used as a dye standard for the assay of allergy-releasing dyes in textiles. It has a role as a dye, a hapten and an allergen. It is a member of 1,3-thiazoles, a monoazo compound and a tertiary amine.
IUPAC name: 2-[N-ethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]ethyl acetate
SMILES: CCN(CCOC(C)=O)c1ccc(N=Nc2ncc([N+](=O)[O-])s2)c(C)c1
SELFIES: [C][C][N][Branch1][=Branch2][C][C][O][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][P][N][=N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][Branch1][C][C][=C][Ring1][P]
InChI: InChI=1S/C16H19N5O4S/c1-4-20(7-8-25-12(3)22)13-5-6-14(11(2)9-13)18-19-16-17-10-15(26-16)21(23)24/h5-6,9-10H,4,7-8H2,1-3H3
Topological polar surface area: 141.0
XLogP: 4.0
The molecule is a branched-chain saturated fatty acid comprising tetradecanoic acid carrying a methyl substituent at positions 10 and 13. It is a marine metabolite isolated from the Caribbean Sponges Calyx podatypa and Agelas dispar. It has a role as an animal metabolite and a marine metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid.
IUPAC name: 10,13-dimethyltetradecanoic acid
SMILES: CC(C)CCC(C)CCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H32O2/c1-14(2)12-13-15(3)10-8-6-4-5-7-9-11-16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)
Topological polar surface area: 37.3
XLogP: 6.8
The molecule is an (omega-1)-hydroxy fatty acid that is capric acid in which the 9-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a decanoic acid.
IUPAC name: (9R)-9-hydroxydecanoic acid
SMILES: C[C@@H](O)CCCCCCCC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H20O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m1/s1
Topological polar surface area: 57.5
XLogP: 2.2