introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of 1-benzofurans, a member of guaiacols, a guaiacyl lignin and a primary alcohol. It is an enantiomer of a (2R,3S)-dihydrodehydrodiconiferyl alcohol.
IUPAC name: 4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILES: COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch2][C@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch1][C][C][C][O][C][=C][Ring1][N][C@@H1][Ring1][#C][C][O][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m0/s1
Topological polar surface area: 88.4
XLogP: 2.1
The molecule is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of lactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid, a sesquiterpene lactone and a secondary alcohol. It derives from an oxalic acid and a lactucin.
IUPAC name: 2-[[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methoxy]-2-oxoacetic acid
SMILES: C=C1C(=O)O[C@@H]2[C@H]3C(COC(=O)C(=O)O)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C@H1][C][Branch1][N][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C][Ring1][=N][=C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2]
InChI: InChI=1S/C17H16O8/c1-6-3-9(18)12-7(2)16(22)25-14(12)13-8(4-10(19)11(6)13)5-24-17(23)15(20)21/h4,9,12-14,18H,2-3,5H2,1H3,(H,20,21)/t9-,12+,13-,14-/m0/s1
Topological polar surface area: 127.0
XLogP: -0.2
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of (S)-2-hydroxybutyric acid, obtained by decarboxylation of the carboxy group. It is a conjugate base of a (S)-2-hydroxybutyric acid.
IUPAC name: (2S)-2-hydroxybutanoate
SMILES: CC[C@H](O)C(=O)[O-]
SELFIES: [C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1
Topological polar surface area: 60.4
XLogP: 0.7
The molecule is a tetracyclic diterpenoid with formula C20H22O5, originally isolated from the dried root outer bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a member of benzenediols, a cyclic ketone, a tetracyclic diterpenoid and a gamma-lactone.
IUPAC name: (9bS)-6,9-dihydroxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
SMILES: CC(C)c1cc(O)c2c(c1O)C(=O)CC1C3=C(CC[C@]21C)C(=O)OC3
SELFIES: [C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=N][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2]
InChI: InChI=1S/C20H22O5/c1-9(2)11-6-15(22)17-16(18(11)23)14(21)7-13-12-8-25-19(24)10(12)4-5-20(13,17)3/h6,9,13,22-23H,4-5,7-8H2,1-3H3/t13?,20-/m0/s1
Topological polar surface area: 83.8
XLogP: 3.2
The molecule is a glycsyl glycoside derivative that is 2-amino-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group has been converted into the corresponding beta-D-galactopyranoside. It is an aminoglycoside, a glycosyl glycoside derivative, a primary amino compound and a glycosylgalactose.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: N[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H23NO10/c13-5-8(18)6(16)3(1-14)21-11(5)23-12-10(20)9(19)7(17)4(2-15)22-12/h3-12,14-20H,1-2,13H2/t3-,4-,5-,6-,7+,8-,9+,10-,11+,12+/m1/s1
Topological polar surface area: 195.0
XLogP: -4.4
The molecule is a monocarboxylic acid that is nonanoic acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a sulfoxide and a monocarboxylic acid. It derives from a nonanoic acid.
IUPAC name: 9-methylsulfinylnonanoic acid
SMILES: CS(=O)CCCCCCCCC(=O)O
SELFIES: [C][S][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H20O3S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H,11,12)
Topological polar surface area: 73.6
XLogP: 1.5
The molecule is the L-enantiomer of dopachrome. It has a role as a mouse metabolite. It is a conjugate acid of a L-dopachromate. It is an enantiomer of a D-dopachrome.
IUPAC name: (2S)-5,6-dioxo-2,3-dihydro-1H-indole-2-carboxylic acid
SMILES: O=C1C=C2C[C@@H](C(=O)O)NC2=CC1=O
SELFIES: [O][=C][C][=C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Ring1][Branch2][=C][C][Ring1][N][=O]
InChI: InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1
Topological polar surface area: 83.5
XLogP: -0.7
The molecule is a secoiridoid glycoside that consists of (4aS,5R,6R)-5-ethenyl-6-hydroxy-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one having a 2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-beta-D-glucopyranosyl group attached at position 6 via a glycosidic linkage. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a metabolite. It is a secoiridoid glycoside and a monosaccharide derivative.
IUPAC name: [(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate
SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21
SELFIES: [C][=C][C@H1][C@H1][Branch2][Branch1][C][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][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][=C][C][=Branch1][C][=O][O][C][C][C@H1][Ring1][#Branch1][Ring2][Ring2][Branch2]
InChI: InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1
Topological polar surface area: 202.0
XLogP: 2.4
The molecule is a branched amino pentasaccharide consisting of an alpha-D-Gal residue at the reducing end having an alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc moiety attached at the 3-position. It has a role as an epitope.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2N=C(C)O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][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][Ring2][Ring1][Ring2][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring2][=N][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C34H58N2O24/c1-8-17(42)21(46)23(48)33(52-8)58-27-15(35-10(3)40)31(55-13(6-38)19(27)44)57-26-14(7-39)56-32(60-29-20(45)12(5-37)54-30(51)25(29)50)16(36-11(4)41)28(26)59-34-24(49)22(47)18(43)9(2)53-34/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/t8-,9-,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: 404.0
XLogP: -8.5
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-glutamine; major species at pH 7.3. It has a role as a metabolite. It is an amino acid zwitterion and a polar amino acid zwitterion. It is a tautomer of a L-glutamine.
IUPAC name: (2S)-5-amino-2-azaniumyl-5-oxopentanoate
SMILES: N=C(O)CC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
Topological polar surface area: 111.0
XLogP: -2.5
The molecule is a diterpenoid antibiotic isolated from the culture broth of Nocardia brasiliensis IFM0406. It exhibits antitumour and strong immunosuppressive activity. It has a role as an antimicrobial agent, an antineoplastic agent, an immunosuppressive agent and a bacterial metabolite. It is a diterpenoid, a carbotricyclic compound, a benzoate ester, a N-acetyl-D-glucosaminide, a member of phenols and a non-proteinogenic alpha-amino acid.
IUPAC name: (2S,3S)-4-[(1R,4aS,4bS,6S,7S,8aS,10aS)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid
SMILES: CO[C@@H](C[C@@H]1C(C)=CC[C@@H]2[C@]3(C)C[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)c5cccc(O)c5)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)O)[C@H]4O)[C@@H](O)C(C)(C)[C@H]3CC[C@]21C)[C@H](N)C(=O)O
SELFIES: [C][O][C@@H1][Branch2][Branch2][Branch2][C][C@@H1][C][Branch1][C][C][=C][C][C@@H1][C@][Branch1][C][C][C][C@H1][Branch2][Branch1][=N][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][S][O][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring2][Ring2][N][C][C][C@][Ring2][Ring2][S][Ring2][Branch1][Branch1][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C45H68N2O16/c1-20-12-13-30-44(6,25(20)17-26(58-8)31(46)39(55)56)15-14-29-43(4,5)38(54)27(18-45(29,30)7)60-42-35(53)37(36(21(2)59-42)62-40(57)23-10-9-11-24(50)16-23)63-41-32(47-22(3)49)34(52)33(51)28(19-48)61-41/h9-12,16,21,25-38,41-42,48,50-54H,13-15,17-19,46H2,1-8H3,(H,47,49)(H,55,56)/t21-,25+,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,41-,42-,44-,45+/m0/s1
Topological polar surface area: 286.0
XLogP: -0.3
The molecule is a nucleoside analogue in which the nucleobase portion is a 1,4,5,6,8-pentaazaacenaphthylene ring system substituted with an amino group at position 3, and a methyl group at position 5 and is bound to the beta-D-ribofuranosyl moiety by an N(1)-glycosidic linkage. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor.
IUPAC name: (2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: CN1NC(=N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
SELFIES: [C][N][N][C][=Branch1][C][=N][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=N][C][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][C][Ring1][=Branch1]
InChI: InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1
Topological polar surface area: 142.0
XLogP: -1.6
The molecule is a docosanoid that is (4Z,7Z,11Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a hydroperoxy fatty acid, a lipid hydroperoxide, a docosanoid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate base of a (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoate.
IUPAC name: (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-dihydroperoxydocosa-4,7,11,13,15,19-hexaenoic acid
SMILES: CC/C=C\C[C@@H](/C=C/C=C\C=C/C(C/C=C\C/C=C\CCC(=O)O)OO)OO
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch2][Ring1][=Branch2][/C][=C][/C][=C][\C][=C][/C][Branch1][=C][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][O][O][O][O]
InChI: InChI=1S/C22H32O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h3,5-13,17-18,20-21,25-26H,2,4,14-16,19H2,1H3,(H,23,24)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13-/t20-,21?/m0/s1
Topological polar surface area: 96.2
XLogP: 4.1
The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2R)-ethylmalonyl-CoA; major species at pH 7.3. It is a carboxylic acid anion and an omega-carboxyacyl-CoA(5-). It is a conjugate base of a (R)-ethylmalonyl-CoA.
IUPAC name: (2R)-2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]butanoate
SMILES: CC[C@H](C(=O)[O-])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@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][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/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 440.0
XLogP: -4.7
The molecule is the D-enantiomer of tartaric acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-tartrate(1-). It is an enantiomer of a L-tartaric acid.
IUPAC name: (2S,3S)-2,3-dihydroxybutanedioic acid
SMILES: O=C(O)[C@@H](O)[C@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1
Topological polar surface area: 115.0
XLogP: -1.9
The molecule is a triamino-1,3,5-triazine compound having allylamino substituents at the 2- and 4-positions and a 4-(bis(p-fluorophenyl)methyl)-1-piperazinyl group at the 6-position. It has a role as a central nervous system stimulant. It is a triamino-1,3,5-triazine and a member of piperazines.
IUPAC name: 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILES: C=CCN=c1nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)[nH]c(=NCC=C)[nH]1
SELFIES: [C][=C][C][N][=C][N][=C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1][NH1][C][=Branch1][Branch1][=N][C][C][=C][NH1][Ring2][Ring1][#C]
InChI: InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)
Topological polar surface area: 69.2
XLogP: 5.6
The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3 and 16, an oxo group at position 23 and a carboxy group at position 28 (the 3beta,16alpha stereoisomer). It has a role as an anti-inflammatory agent and a metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and an aldehyde. It derives from a hydride of an oleanane.
IUPAC name: (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C][=Branch2][Ring2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][=O][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][=N][C][Ring2][Ring2][C]
InChI: InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
Topological polar surface area: 94.8
XLogP: 6.1
The molecule is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin, a synthetic oral contraceptive and a female contraceptive drug. It derives from a norgestrel. It is an enantiomer of a dexonorgestrel.
IUPAC name: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
SELFIES: [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C][C]
InChI: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
Topological polar surface area: 37.3
XLogP: 3.3
The molecule is a primary nitroalkane that is hexane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a hexane.
IUPAC name: 1-nitrohexane
SMILES: CCCCCC[N+](=O)[O-]
SELFIES: [C][C][C][C][C][C][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
Topological polar surface area: 45.8
XLogP: 2.7
The molecule is an N-acylserotonin obtained by formal condensation of the carboxy group of oleoic acid with the primary amino group of serotonin. It derives from an oleic acid.
IUPAC name: (Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadec-9-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCC(O)=NCCc1c[nH]c2ccc(O)cc12
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h9-10,18-19,22-23,30-31H,2-8,11-17,20-21H2,1H3,(H,29,32)/b10-9-
Topological polar surface area: 65.099
XLogP: 7.9
The molecule is the 3'-O-methyl ether of tricetin. It has a role as an antioxidant and a metabolite. It is a monomethoxyflavone, a tetrahydroxyflavone and a member of 3'-methoxyflavones. It derives from a tricetin. It is a conjugate acid of a 3'-O-methyltricetin(1-).
IUPAC name: 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(O)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3
Topological polar surface area: 116.0
XLogP: 1.4
The molecule is an isochromane that is 3,4-dihydroisocoumarin with a butyl substituent at position 7, hydroxy substituents at positions 6 and 8 and a 3E-pent-3-en-1-yl group at position 3. It is isolated from an endophytic fungus, Geotrichum. It has a role as a metabolite, an antimalarial, an antifungal agent and an antitubercular agent. It is a member of isochromanes and a member of phenols. It derives from a 3,4-dihydroisocoumarin.
IUPAC name: (3R)-7-butyl-6,8-dihydroxy-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-1-one
SMILES: C/C=C/CC[C@@H]1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1
SELFIES: [C][/C][=C][/C][C][C@@H1][C][C][=C][C][Branch1][C][O][=C][Branch1][Branch1][C][C][C][C][C][Branch1][C][O][=C][Ring1][N][C][=Branch1][C][=O][O][Ring1][P]
InChI: InChI=1S/C18H24O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h3,5,11,13,19-20H,4,6-10H2,1-2H3/b5-3+/t13-/m1/s1
Topological polar surface area: 66.8
XLogP: 5.3
The molecule is a heterodetic cyclic peptide that is a cyclic enkephalin analogue, having D-penicillaminyl residues located at positions 2 and 5, which form the heterocycle via a disulfide bond. It has a role as a delta-opioid receptor agonist.
IUPAC name: (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
SMILES: CC1(C)SSC(C)(C)[C@@H](N=C(O)[C@@H](N)Cc2ccc(O)cc2)C(O)=NCC(O)=N[C@@H](Cc2ccccc2)C(O)=N[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Ring2][Ring2][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1
Topological polar surface area: 251.0
XLogP: -0.6
The molecule is a monocarboxylic acid that is (sulfoamino)acetic acid substituted by a heptadecafluorooctyl group at the sulfur atom. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a sulfonamide and a monocarboxylic acid. It derives from a perfluorooctane-1-sulfonic acid and a perfluorooctanesulfonamide.
IUPAC name: 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid
SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [O][=C][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30)
Topological polar surface area: 91.8
XLogP: 4.8