introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has S configuration. It is an enantiomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid. It is a tautomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion.
IUPAC name: (4S)-2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILES: N=C1N[C@@H](C(=O)O)CS1
SELFIES: [N][=C][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][S][Ring1][Branch2]
InChI: InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)/t2-/m1/s1
Topological polar surface area: 101.0
XLogP: -0.4
The molecule is a 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (S)-enantiomer of fenticonazole. It is a conjugate base of a (S)-fenticonazole(1+). It is an enantiomer of a (R)-fenticonazole.
IUPAC name: 1-[(2S)-2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole
SMILES: Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][P][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][=N]
InChI: InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2/t24-/m1/s1
Topological polar surface area: 52.4
XLogP: 6.7
The molecule is a monoterpenoid that is 2-(2-hydroxypropan-2-yl)oxolane carying additional methyl and vinyl substituents both located at position 5 (the 2R,5S-diastereomer). It is a member of oxolanes, a monoterpenoid, a tertiary alcohol and an olefinic compound.
IUPAC name: 2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
SMILES: C=C[C@]1(C)CC[C@H](C(C)(C)O)O1
SELFIES: [C][=C][C@][Branch1][C][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][O][Ring1][#Branch2]
InChI: InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1
Topological polar surface area: 29.5
XLogP: 1.4
The molecule is conjugate base of L-arogenic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a L-arogenic acid.
IUPAC name: 1-[(2S)-2-azaniumyl-2-carboxylatoethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylate
SMILES: N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-]
SELFIES: [N][C@@H1][Branch2][Ring1][Ring2][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1
Topological polar surface area: 128.0
XLogP: -1.8
The molecule is an alpha-L-fucoside resulting from the formal condensation of the hydroxy group at position 2 of D-mannitol with alpha-L-fucose. It is an alpha-L-fucoside and a glycosyl alditol. It derives from a D-mannitol.
IUPAC name: (2R,3R,4S,5R)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol
SMILES: C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H24O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h4-20H,2-3H2,1H3/t4-,5+,6+,7+,8+,9+,10+,11-,12-/m0/s1
Topological polar surface area: 180.0
XLogP: -4.7
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (11Z,14Z)-icosadienoyl. It has a role as a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:2. It derives from an (11Z,14Z)-icosadienoic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C25H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h6-7,9-10,24,27H,2-5,8,11-23,26H2,1H3,(H,29,30)/b7-6-,10-9-/t24-/m1/s1
Topological polar surface area: 128.0
XLogP: 2.9
The molecule is a sulfonamide compound having a 4-hydroxylaminophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a metabolite and an allergen. It is a sulfonamide and a member of isoxazoles. It derives from a sulfamethoxazole and a sulfanilamide.
IUPAC name: 4-(hydroxyamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILES: Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1
SELFIES: [C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][N][O][C][=C][Ring1][Branch2][=N][O][Ring1][P]
InChI: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13)
Topological polar surface area: 113.0
XLogP: 1.1
The molecule is a dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and a metabolite. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',4',5-trihydroxy-3,7-dimethoxyflavone(1-).
IUPAC name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one
SMILES: COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring1][P][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3
Topological polar surface area: 105.0
XLogP: 2.8
The molecule is a sphingoid, an amino alcohol and a triol. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a phytosphingosine(1+).
IUPAC name: (2S,3S,4R)-2-aminooctadecane-1,3,4-triol
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
SELFIES: [C][C][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/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1
Topological polar surface area: 86.7
XLogP: 4.6
The molecule is a branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][Ring1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Branch1][Branch2][O]
InChI: InChI=1S/C34H58N2O25/c1-8-17(43)22(48)24(50)32(53-8)61-29-28(19(45)12(5-38)56-34(29)59-26-13(6-39)54-30(52)15(20(26)46)35-9(2)41)60-31-16(36-10(3)42)21(47)27(14(7-40)57-31)58-33-25(51)23(49)18(44)11(4-37)55-33/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+,26+,27-,28-,29+,30+,31-,32-,33-,34-/m0/s1
Topological polar surface area: 425.0
XLogP: -9.6
The molecule is a nitrogen hydride. It is a conjugate base of a diazynediium. It is a conjugate acid of a dinitrogen.
IUPAC name: azanylidyneazanium
SMILES: N#[NH+]
SELFIES: [N][#NH1+1]
InChI: InChI=1S/N2/c1-2/p+1
Topological polar surface area: 24.8
XLogP: 1.0
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of N-carbamoyl-D-phenylglycine. The major microspecies species at pH 7.3. It derives from a D-alpha-phenylglycine. It is a conjugate base of a N-carbamoyl-D-phenylglycine.
IUPAC name: (2R)-2-(carbamoylamino)-2-phenylacetate
SMILES: N=C(O)N[C@@H](C(=O)[O-])c1ccccc1
SELFIES: [N][=C][Branch1][C][O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H10N2O3/c10-9(14)11-7(8(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)(H3,10,11,14)/p-1/t7-/m1/s1
Topological polar surface area: 95.2
XLogP: 0.9
The molecule is a peptide anion that is the conjugate base of gamma-Glu-His, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a member of gamma-Glu-His.
IUPAC name: (2S)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch2][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H16N4O5/c12-7(10(17)18)1-2-9(16)15-8(11(19)20)3-6-4-13-5-14-6/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-1/t7-,8-/m0/s1
Topological polar surface area: 166.0
XLogP: -2.7
The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion.
IUPAC name: [9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methyl-4-sulfoanilino)xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium
SMILES: CN(c1ccc(S(=O)(=O)O)cc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(C(=O)ON4C(=O)CCC4=O)CC3)c3ccc(N(C)c4ccc(S(=O)(=O)O)cc4)cc3[o+]c2c1
SELFIES: [C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][S][=C][C][=C][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][=C][C][Ring2][Ring1][C][=O+1][C][Ring2][Ring2][#C][=C][Ring2][Branch1][Ring1]
InChI: InChI=1S/C43H38N4O13S3/c1-44(28-7-13-32(14-8-28)62(53,54)55)30-11-17-34-37(25-30)59-38-26-31(45(2)29-9-15-33(16-10-29)63(56,57)58)12-18-35(38)42(34)36-5-3-4-6-39(36)61(51,52)46-23-21-27(22-24-46)43(50)60-47-40(48)19-20-41(47)49/h3-18,25-27H,19-24H2,1-2H3,(H-,53,54,55,56,57,58)/p+1
Topological polar surface area: 250.0
XLogP: 2.8
The molecule is a sesquiterpenoid that is cedr-8(15)-ene substituted by a hydroxy group at position 9. It has a role as a plant metabolite. It is a secondary alcohol, a bridged compound and a cedrane sesquiterpenoid.
IUPAC name: (1R,2R,5S,7R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-9-ol
SMILES: C=C1C(O)C[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
SELFIES: [C][=C][C][Branch1][C][O][C][C@@][C][C@@H1][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C@H1][Ring1][#Branch2][C]
InChI: InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3/t9-,11+,12?,13+,15-/m1/s1
Topological polar surface area: 20.2
XLogP: 3.6
The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 6-heptynyl group. It is a dioxolane, a cyclic acetal and a terminal acetylenic compound. It derives from a hydride of a 1,3-dioxolane.
IUPAC name: 2-hept-6-ynyl-1,3-dioxolane
SMILES: C#CCCCCCC1OCCO1
SELFIES: [C][#C][C][C][C][C][C][C][O][C][C][O][Ring1][Branch1]
InChI: InChI=1S/C10H16O2/c1-2-3-4-5-6-7-10-11-8-9-12-10/h1,10H,3-9H2
Topological polar surface area: 18.5
XLogP: 2.2
The molecule is a (2S)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2S)-2-methyltetradecanoyl-CoA; major species at pH 7.3. It is a (2S)-2-methylacyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2S)-2-methyltetradecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methyltetradecanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCC[C@H](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@H1][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/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t24-,25+,28+,29+,30-,34+/m0/s1
Topological polar surface area: 400.0
XLogP: 0.8
The molecule is conjugate base of L-threonic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a threonate. It is a conjugate base of a L-threonic acid.
IUPAC name: (2R,3S)-2,3,4-trihydroxybutanoate
SMILES: O=C([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][O]
InChI: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1
Topological polar surface area: 101.0
XLogP: -1.5
The molecule is a multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,6-dimethylheptanoyl-CoA; major species at pH 7.3. It is a multi-methyl-branched fatty acyl-CoA(4-), a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 2,6-dimethylheptanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(2,6-dimethylheptanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC(C)CCCC(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][C][C][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/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t18?,19-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 400.0
XLogP: -2.7
The molecule is a 17beta-hydroxy steroid that is testosterone in which the 17beta hydrogen is replaced by an ethynyl group. Ethisterone was the first orally active progestin and is a metabolite of danazol. It has a role as a progestin and a drug metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and a tertiary alcohol. It derives from a testosterone.
IUPAC name: (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
Topological polar surface area: 37.3
XLogP: 3.5
The molecule is a trisaccharide consisting of beta-D-xylopyranose, alpha-L-arabinopyranose and beta-D-glucopyranose joined together in sequence by (1->2) and (1->6)-glycosidic bonds, respectively. It derives from an alpha-L-Arap-(1->6)-beta-D-Glcp.
IUPAC name: (2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
SELFIES: [O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch2][Ring1][P][C][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C16H28O14/c17-4-1-26-15(12(24)7(4)19)30-13-8(20)5(18)2-27-16(13)28-3-6-9(21)10(22)11(23)14(25)29-6/h4-25H,1-3H2/t4-,5+,6-,7+,8+,9-,10+,11-,12-,13-,14-,15+,16+/m1/s1
Topological polar surface area: 228.0
XLogP: -6.2
The molecule is the N-tosyl derivative of L-phenylalanyl chloromethyl ketone. It has a role as an alkylating agent and a serine proteinase inhibitor. It is a sulfonamide and an alpha-chloroketone. It contains a L-phenylalanyl group.
IUPAC name: N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide
SMILES: Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Cl][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
Topological polar surface area: 71.6
XLogP: 3.6
The molecule is an inositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid.
IUPAC name: [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
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][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][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][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C52H104NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-45(55)52(61)53-43(42-64-66(62,63)65-51-49(59)47(57)46(56)48(58)50(51)60)44(54)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h43-51,54-60H,3-42H2,1-2H3,(H,53,61)(H,62,63)/t43-,44+,45?,46?,47-,48+,49+,50+,51?/m0/s1
Topological polar surface area: 227.0
XLogP: 15.3
The molecule is a monounsaturated long-chain fatty acid composed of tridecanoic acid having a 2-cyclopentenyl substituent at the 13-position. It has a role as a plant metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a cyclopentenyl fatty acid.
IUPAC name: 13-cyclopent-2-en-1-yltridecanoic acid
SMILES: O=C(O)CCCCCCCCCCCCC1C=CCC1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][C][Ring1][Branch1]
InChI: InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)
Topological polar surface area: 37.3
XLogP: 7.0
The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with ethanol, It has a role as an antimicrobial food preservative, an antifungal agent, a plant metabolite and a phytoestrogen. It is a paraben and an ethyl ester.
IUPAC name: ethyl 4-hydroxybenzoate
SMILES: CCOC(=O)c1ccc(O)cc1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
Topological polar surface area: 46.5
XLogP: 2.5
The molecule is a 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group. It derives from a cyclohexanone and a cyclohexanecarboxylic acid. It is a conjugate acid of a 4-oxocyclohexanecarboxylate.
IUPAC name: 4-oxocyclohexane-1-carboxylic acid
SMILES: O=C1CCC(C(=O)O)CC1
SELFIES: [O][=C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2]
InChI: InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)
Topological polar surface area: 54.4
XLogP: -0.1
The molecule is a member of the class of phenothiazines that is 4aH-phenothiazine substituted by dimethylamino groups at positions 3 and 7. It is a member of phenothiazines and a tertiary amino compound. It is a conjugate base of a 3,7-bis(dimethylamino)phenothiazin-5-ium. It derives from a hydride of a 4aH-phenothiazine.
IUPAC name: 3-N,3-N,7-N,7-N-tetramethyl-4aH-phenothiazine-3,7-diamine
SMILES: CN(C)C1=CC2Sc3cc(N(C)C)ccc3N=C2C=C1
SELFIES: [C][N][Branch1][C][C][C][=C][C][S][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][N][=C][Ring1][=N][C][=C][Ring1][P]
InChI: InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,15H,1-4H3
Topological polar surface area: 44.1
XLogP: 3.0
The molecule is an organic cation obtained by protonation of the secondary amino function of (S)-orciprenaline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-orciprenaline. It is an enantiomer of a (R)-orciprenaline(1+).
IUPAC name: [(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium
SMILES: CC(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1
SELFIES: [C][C][Branch1][C][C][NH2+1][C][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/p+1/t11-/m1/s1
Topological polar surface area: 77.3
XLogP: 0.7