introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic heteropentacyclic compound that is p-xylene in which the 2-3 and 5-6 bonds of the benzene ring have each been fused with the b edge of a benzothiophene moiety. It has a role as a mutagen. It is an organic heteropentacyclic compound and an organosulfur heterocyclic compound.
IUPAC name: 2,12-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
SMILES: Cc1c2sc3ccccc3c2c(C)c2sc3ccccc3c12
SELFIES: [C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Branch1][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=Ring1][=Branch2]
InChI: InChI=1S/C20H14S2/c1-11-17-13-7-3-5-9-15(13)22-20(17)12(2)18-14-8-4-6-10-16(14)21-19(11)18/h3-10H,1-2H3
Topological polar surface area: 56.5
XLogP: 7.4
The molecule is a 1-acylglycero-3-phospho-1'-glycerol(1-) in which the 1-acyl substituent is specified as hexadecanoyl; major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-sn-glycero-3-phosphoglycerol.
IUPAC name: 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC(O)CO
SELFIES: [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][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20?,21-/m1/s1
Topological polar surface area: 146.0
XLogP: 4.2
The molecule is a sesquiterpenoid resulting formally from germacrane by oxidation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds. It derives from a hydride of a germacrene A.
IUPAC name: 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enal
SMILES: C=C(C=O)[C@H]1C/C=C(\C)CC/C=C(\C)CC1
SELFIES: [C][=C][Branch1][Ring1][C][=O][C@H1][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][Ring1][N]
InChI: InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1
Topological polar surface area: 17.1
XLogP: 3.3
The molecule is a carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate; major microspecies at pH 7.3 (according to Marvin 6.2.0.). It is a carbohydrate acid derivative anion and a tricarboxylic acid anion. It is a conjugate base of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxylato-2-[2-[4-[(2S,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-5-oxido-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C([O-])[C@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c([O-])cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4o3)cc2[O-])[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C@H1][O][C@@H1][Branch2][#Branch1][Branch1][O][C][=C][C][=C][Branch2][=Branch1][#Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][S][O][Ring2][Ring2][Branch1][C][=C][Ring2][Ring2][O][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/p-4/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1
Topological polar surface area: 407.0
XLogP: -0.1
The molecule is a 6-oxo monocarboxylic acid that is (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid in whith one of the ortho positions of the phenyl ring is substituted by an amino group. It is a 6-oxo monocarboxylic acid, an amino monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate.
IUPAC name: (3E,5Z)-6-(2-aminophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid
SMILES: Nc1ccccc1/C(O)=C/C=C/C(=O)C(=O)O
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][Branch1][C][O][=C][/C][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,14H,13H2,(H,16,17)/b7-3+,10-6-
Topological polar surface area: 101.0
XLogP: 1.7
The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid with ethanol. It has a role as a proherbicide.
IUPAC name: ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
SMILES: CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
SELFIES: [C][C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][C][C][=C][C][Branch2][Ring1][Ring1][N][N][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2][=O][=C][Branch1][C][F][C][=C][Ring1][P][Cl]
InChI: InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3
Topological polar surface area: 62.2
XLogP: 4.0
The molecule is a carboxylic acid anion resulting from the deprotonation of all four carboxy groups and the protonation of both of the primary amino groups of selenodiglutathione. The major species at pH 7.3. It is a conjugate base of a selenodiglutathione.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-3-[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]sulfanylselanylsulfanyl-1-(carboxylatomethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=N[C@@H](CS[Se]SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Branch1][#Branch2][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring2][Ring2][C][S][Se][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1
Topological polar surface area: 383.0
The molecule is a trimeric glycoside phosphate comprising three beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate repeating units that are joined to each other by phosphodiester linkages. It derives from a ribitol.
IUPAC name: [(2R,3S,4S)-5-[(2R,3R,4S,5R)-4-[[(2R,3S,4S)-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxypentyl] [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentoxy]oxolan-3-yl] hydrogen phosphate
SMILES: O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]2O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Ring2][Ring1][=C][O][C@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C30H59O34P3/c31-1-16-22(43)23(44)28(60-16)54-4-10(34)20(41)14(38)8-58-66(50,51)64-27-18(3-33)62-30(25(27)46)56-6-12(36)21(42)15(39)9-59-67(52,53)63-26-17(2-32)61-29(24(26)45)55-5-11(35)19(40)13(37)7-57-65(47,48)49/h10-46H,1-9H2,(H,50,51)(H,52,53)(H2,47,48,49)/t10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1
Topological polar surface area: 557.0
XLogP: -14.3
The molecule is an acetate ester that is the diacetate obtained by the formal condensation of the two hydroxy groups of diethylene glycol with two molecules of acetic acid respectively. It has a role as a metabolite. It derives from a diethylene glycol.
IUPAC name: 2-(2-acetyloxyethoxy)ethyl acetate
SMILES: CC(=O)OCCOCCOC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3
Topological polar surface area: 61.8
XLogP: -0.1
The molecule is the L-enantiomer of selenocysteine. It has a role as a human metabolite. It is a L-alpha-amino acid, a selenocysteine, a proteinogenic amino acid and a L-alanine derivative. It is a conjugate base of a L-selenocysteinium. It is a conjugate acid of a L-selenocysteinate(1-). It is an enantiomer of a D-selenocysteine. It is a tautomer of a L-selenocysteine zwitterion.
SMILES: N[C@@H](C[Se])C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring1][C][Se][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6NO2Se/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1
Topological polar surface area: 63.3
The molecule is an N-glycosyl compound consisting of 2-amino-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine in which the amino group at position 2 of the gulopyranosyl moiety is acylated by a peptide unit made up of between 1 and 7 N(epsilon)-linked units of beta-lysine. It has a role as a metabolite. It is a N-glycosyl compound, a carbamate ester, a member of guanidines, a lactam and a carboxamide.
IUPAC name: [(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3,6-diaminohexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
SMILES: N=C(O)O[C@@H]1[C@@H](O)[C@@H](N=C(O)C[C@@H](N)CCCN)[C@H](NC2=N[C@@H]3[C@H](O)CN=C(O)[C@H]3N2)O[C@@H]1CO
SELFIES: [N][=C][Branch1][C][O][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][N][C][C][C][N][C@H1][Branch2][Ring1][Branch1][N][C][=N][C@@H1][C@H1][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Ring1][Branch2][N][Ring1][O][O][C@@H1][Ring2][Ring1][=N][C][O]
InChI: InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1
Topological polar surface area: 269.0
XLogP: -5.5
The molecule is a 1-acyl-sn-glycerol 3-phosphate having palmitoyl as the acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a 1-palmitoylglycerol 3-phosphate. It is a conjugate acid of a 1-palmitoyl-sn-glycerol 3-phosphate(2-).
IUPAC name: [(2R)-2-hydroxy-3-phosphonooxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
SELFIES: [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][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/t18-/m1/s1
Topological polar surface area: 113.0
XLogP: 5.0
The molecule is an bornane monoterpenoid comprising isoborneol carrying a 2-methyl substituent (the 1R,2R,4R-diastereomer). It is a bornane monoterpenoid and a bridged compound.
IUPAC name: (1R,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
SMILES: CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2
SELFIES: [C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C@][Branch1][C][C][Branch1][C][O][C][Ring1][=Branch2]
InChI: InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m1/s1
Topological polar surface area: 20.2
XLogP: 2.7
The molecule is a pentacyclic triterpenoid that is friedelane substituted by hydroxy groups at positions 28 and 29 and an oxo group at position 3. Isolated from the stems of Maytenus diversifolia, it exhibits potent cytotoxicity against the A-549 lung carcinoma cells. It has a role as a metabolite. It is a pentacyclic triterpenoid, a diol and a cyclic terpene ketone. It derives from a hydride of a friedelane.
IUPAC name: (4R,4aS,6aS,6aS,6bR,8aR,11R,12aS,14aS,14bS)-8a,11-bis(hydroxymethyl)-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
SMILES: C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(CO)CC[C@]3(CO)CC[C@]12C
SELFIES: [C][C@H1][C][=Branch1][C][=O][C][C][C@@H1][C@][Ring1][#Branch1][Branch1][C][C][C][C][C@H1][C@@][Ring1][#Branch1][Branch1][C][C][C][C][C@@][Branch1][C][C][C@@H1][C][C@][Branch1][C][C][Branch1][Ring1][C][O][C][C][C@][Ring1][=Branch2][Branch1][Ring1][C][O][C][C][C@][Ring2][Ring1][Branch1][Ring1][S][C]
InChI: InChI=1S/C30H50O3/c1-20-21(33)7-8-22-26(20,3)10-9-23-27(22,4)12-13-29(6)24-17-25(2,18-31)11-15-30(24,19-32)16-14-28(23,29)5/h20,22-24,31-32H,7-19H2,1-6H3/t20-,22+,23-,24-,25+,26+,27-,28+,29-,30+/m0/s1
Topological polar surface area: 57.5
XLogP: 6.6
The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan-1(9bH)-one substituted by acetyl groups at positions 2 and 6, hydroxy groups at positions 3 and 7 and methyl groups at positions 8 and 9b. It has a role as an antifungal agent, a lichen metabolite and an acaricide. It is a member of dibenzofurans, a methyl ketone and a polyphenol.
IUPAC name: 2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one
SMILES: CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O
SELFIES: [C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][N][C][Ring1][#C][Branch1][C][C][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3
Topological polar surface area: 121.0
XLogP: 2.1
The molecule is the stable isotope of europium with relative atomic mass 150.919846, 47.8 atom percent natural abundance and nuclear spin 5/2.
IUPAC name: europium-151
SMILES: [151Eu]
SELFIES: [151Eu]
InChI: InChI=1S/Eu/i1-1
Topological polar surface area: 0.0
The molecule is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has a role as a vitamin D receptor agonist. It is a hydroxycalciol, a member of oxolanes and a member of D3 vitamins.
IUPAC name: (1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-7a-methyl-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](C)[C@@H]4CC[C@H](C(C)(C)O)O4)CC[C@@H]23)C[C@@H](O)C[C@H]1O
SELFIES: [C][=C][/C][=Branch2][Ring2][N][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][C@@H1][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][O][Ring1][=Branch2][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][C@@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C28H44O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,18,21-26,29-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24+,25-,26+,28+/m0/s1
Topological polar surface area: 69.9
XLogP: 4.3
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. It derives from an 11(R)-HETE. It is a tautomer of a 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (5Z,8Z,11R,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
SMILES: CCCCC/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][/C][=C][\C][=C][\C@H1][Branch1][C][O][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/C25H44NO8P/c1-2-3-4-5-7-10-13-16-23(28)17-14-11-8-6-9-12-15-18-25(29)34-24(21-27)22-33-35(30,31)32-20-19-26/h6-7,9-11,13-14,16,23-24,27-28H,2-5,8,12,15,17-22,26H2,1H3,(H,30,31)/b9-6-,10-7-,14-11-,16-13+/t23-,24+/m0/s1
Topological polar surface area: 149.0
XLogP: 0.4
The molecule is an organic sodium salt composed of sodium and 3-(trimethylsilyl)propionate ions in a 1:1 ratio. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O). It contains a 3-(trimethylsilyl)propionate.
IUPAC name: sodium;3-trimethylsilylpropanoate
SMILES: C[Si](C)(C)CCC(=O)[O-].[Na+]
SELFIES: [C][Si][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1].[Na+1]
InChI: InChI=1S/C6H14O2Si.Na/c1-9(2,3)5-4-6(7)8;/h4-5H2,1-3H3,(H,7,8);/q;+1/p-1
Topological polar surface area: 40.1
The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and a N-acylethanolamine 22:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
IUPAC name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)=NCCO
SELFIES: [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][C][O]
InChI: InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-23H2,1H3,(H,25,27)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 49.3
XLogP: 5.3
The molecule is a member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by oxo groups. It has a role as a hyperglycemic agent and a metabolite. It derives from a barbituric acid.
IUPAC name: 1,3-diazinane-2,4,5,6-tetrone
SMILES: O=C1N=C(O)C(=O)C(O)=N1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][=N][Ring1][=Branch2]
InChI: InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)
Topological polar surface area: 92.3
XLogP: -1.0
The molecule is an organophosphate oxoanion resulting from deprotonation of the three diphosphate OH groups of (E)-2-methylgeranyl diphosphate. It is a conjugate base of an (E)-2-methylgeranyl diphosphate.
IUPAC name: [oxido-[(2E)-2,3,7-trimethylocta-2,6-dienoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C(\C)COP(=O)([O-])OP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][Branch1][C][\C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/p-3/b11-10+
Topological polar surface area: 122.0
XLogP: 1.1
The molecule is an angucycline antibiotic that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 3 and 8 and a methyl group at position 3 (the 3R stereoisomer) ring system. It is an antibiotic isolated from Streptomyces sp. It is a member of phenols, a tertiary alcohol, a cyclic ketone and an angucycline antibiotic.
IUPAC name: (3R)-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES: C[C@]1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1
SELFIES: [C][C@][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][N][=O][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H14O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,20,24H,7-8H2,1H3/t19-/m1/s1
Topological polar surface area: 91.7
XLogP: 2.4
The molecule is an organochlorine acaricide, a member of monochlorobenzenes, a tertiary alcohol and an isopropyl ester. It has a role as a bridged diphenyl acaricide. It derives from a 4,4'-dichlorobenzilic acid.
IUPAC name: propan-2-yl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
SMILES: CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
SELFIES: [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3
Topological polar surface area: 46.5
XLogP: 4.7
The molecule is a member of the class of benzimidazoles that is benzimidalole which is substituted at position 2 by a (methoxycarbonyl)amino group and at position 5 by a 2-thienoyl group. It is an antineoplastic agent that exerts its effect by depolymerising microtubules. It has a role as an antineoplastic agent, a tubulin modulator, an antimitotic and a microtubule-destabilising agent. It is a member of thiophenes, a member of benzimidazoles, a carbamate ester and an aromatic ketone.
IUPAC name: methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate
SMILES: COC(O)=Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1
SELFIES: [C][O][C][Branch1][C][O][=N][C][=N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=N][NH1][Ring1][S]
InChI: InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)
Topological polar surface area: 112.0
XLogP: 2.8
The molecule is a C-nitro compound that is nitrobenzene in which every hydrogen has been replaced by a chlorine. A fungicide used on a variety of crops, including cotton, rice and seed grains, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a C-nitro compound, a member of pentachlorobenzenes and an aromatic fungicide.
IUPAC name: 1,2,3,4,5-pentachloro-6-nitrobenzene
SMILES: O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl]
InChI: InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
Topological polar surface area: 45.8
XLogP: 4.2
The molecule is a phosphonic acid consisting of propan-2-ol with the phospho group at the 1-position. It has a role as a mouse metabolite. It is a member of phosphonic acids and a secondary alcohol. It derives from a phosphonic acid.
IUPAC name: 2-hydroxypropylphosphonic acid
SMILES: CC(O)CP(=O)(O)O
SELFIES: [C][C][Branch1][C][O][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)
Topological polar surface area: 77.8
XLogP: -1.9
The molecule is the primary amino compound that is 1,2-phenylenediamine (o-phenylenediamine) substituted at the 4- (para-) position by a nitro group. It is a primary amino compound and a C-nitro compound. It derives from a 1,2-phenylenediamine.
IUPAC name: 4-nitrobenzene-1,2-diamine
SMILES: Nc1ccc([N+](=O)[O-])cc1N
SELFIES: [N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N]
InChI: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2
Topological polar surface area: 97.9
XLogP: 0.9