introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of carotenone that is echinenone carrying an additional hydroxy substituent at position 3'. Found in cyanobacteria. It has a role as a cofactor, a bacterial metabolite and a biological pigment. It is a carotenone, an enone and a secondary alcohol. It derives from an echinenone.
IUPAC name: 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)C[C@H](O)C1
SELFIES: [C][C][=C][Branch2][Ring2][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m1/s1
Topological polar surface area: 37.3
XLogP: 11.1
The molecule is a 1,1-diunsubstituted alkanesulfonate that is the conjugate base of methanesulfonic acid. It is a conjugate base of a methanesulfonic acid.
IUPAC name: methanesulfonate
SMILES: CS(=O)(=O)[O-]
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1
Topological polar surface area: 65.6
XLogP: -1.0
The molecule is a member of the class of phenothiazines that is 10H-phenothiazine which is substituted by a 2-(1-methylpyrrolidin-1-ium-1-yl)propanoyl group at position 10. It is a member of phenothiazines, a tertiary carboxamide and a quaternary ammonium ion.
IUPAC name: 2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenothiazin-10-ylpropan-1-one
SMILES: CC(C(=O)N1c2ccccc2Sc2ccccc21)[N+]1(C)CCCC1
SELFIES: [C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C20H23N2OS/c1-15(22(2)13-7-8-14-22)20(23)21-16-9-3-5-11-18(16)24-19-12-6-4-10-17(19)21/h3-6,9-12,15H,7-8,13-14H2,1-2H3/q+1
Topological polar surface area: 45.6
XLogP: 4.0
The molecule is a 1-hydroxyanthraquinone compound having a carboxy substituent at the 2-position and a bromo substituent at the 4-position. It is an organobromine compound, a monocarboxylic acid and a monohydroxyanthraquinone.
IUPAC name: 4-bromo-1-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILES: O=C(O)c1cc(Br)c2c(c1O)C(=O)c1ccccc1C2=O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O]
InChI: InChI=1S/C15H7BrO5/c16-9-5-8(15(20)21)14(19)11-10(9)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,19H,(H,20,21)
Topological polar surface area: 91.7
XLogP: 3.3
The molecule is altraric acid of L-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a L-altrarate(1-). It is an enantiomer of a D-altraric acid.
IUPAC name: (2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILES: O=C(O)[C@H](O)[C@H](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@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m1/s1
Topological polar surface area: 156.0
XLogP: -2.5
The molecule is a dihydroagarofuran sesquiterpenoid that is isolated from Tripterygium wilfordii. It has a role as an antiviral agent and a plant metabolite. It is a bridged compound, a benzoate ester, an acetate ester, a dihydroagarofuran sesquiterpenoid, an organic heterotricyclic compound, an oxacycle and a tertiary alcohol.
IUPAC name: [(1S,2R,4S,5R,6S,7R,8S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
SMILES: CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@](C)(O)[C@@]13OC2(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@H1][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][Branch1][C][O][C@@][Ring2][Ring2][Ring2][Ring1][=C][O][C][Ring2][Ring2][Branch1][Branch1][C][C][C]
InChI: InChI=1S/C33H38O11/c1-18(34)40-25-22(36)17-31(5,39)33-26(41-19(2)35)23(30(3,4)44-33)24(42-28(37)20-13-9-7-10-14-20)27(32(25,33)6)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24-,25-,26+,27-,31+,32-,33-/m0/s1
Topological polar surface area: 155.0
XLogP: 3.3
The molecule is a galactosylceramide sulfate(1-) that is the conjugate base of 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine obtained by deprotonation of the sulfate group; major species at pH 7.3. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine.
IUPAC name: [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-4-yl] sulfate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][=C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/p-1/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1
Topological polar surface area: 203.0
XLogP: 14.2
The molecule is a dicarboxylic acid monoamide resulting from the condensation of one of the carboxy groups of terephthalic acid with the amino group of 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine. It has a role as an antineoplastic agent and a retinoic acid receptor alpha/beta agonist. It is a member of tetralins, a retinoid and a dicarboxylic acid monoamide. It derives from a 4-carbamoylbenzoic acid and a terephthalic acid.
IUPAC name: 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
SMILES: CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
SELFIES: [C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
Topological polar surface area: 66.4
XLogP: 5.4
The molecule is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo residue is truncated at C-7. It derives from a ganglioside GM2 (18:0).
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H](CO)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][Ring2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][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][Branch2][Ring1][S][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][Ring1][C][O][O][Ring1][S][C@H1][Ring2][Ring2][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring1][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C65H117N3O24/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(77)68-43(44(75)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-85-62-56(81)55(80)58(48(38-71)87-62)89-63-57(82)60(92-65(64(83)84)35-45(76)51(66-41(3)73)46(36-69)91-65)59(49(39-72)88-63)90-61-52(67-42(4)74)54(79)53(78)47(37-70)86-61/h31,33,43-49,51-63,69-72,75-76,78-82H,5-30,32,34-40H2,1-4H3,(H,66,73)(H,67,74)(H,68,77)(H,83,84)/b33-31+/t43-,44+,45-,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58+,59-,60+,61-,62+,63-,65-/m0/s1
Topological polar surface area: 421.0
XLogP: 6.8
The molecule is an organoammonium sulfate salt and an azaheterocycle sulfate salt. It has a role as a P2Y12 receptor antagonist, a platelet aggregation inhibitor and an anticoagulant. It contains a clopidogrel.
IUPAC name: hydrogen sulfate;hydron;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
SMILES: COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2].[O][=S][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1
Topological polar surface area: 144.0
The molecule is a 7alpha-hydroxy steroid, a 24-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite.
IUPAC name: (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1
Topological polar surface area: 57.5
XLogP: 5.8
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-erythrulose 4-phosphate. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a L-erythrulose 4-phosphate.
IUPAC name: [(2S)-2,4-dihydroxy-3-oxobutyl] phosphate
SMILES: O=C(CO)[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/p-2/t4-/m0/s1
Topological polar surface area: 130.0
XLogP: -3.3
The molecule is an ammonium ion that is the conjugate acid of N-acetylputrescine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-acetylputrescine.
IUPAC name: 4-acetamidobutylazanium
SMILES: CC(O)=NCCCC[NH3+]
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][C][NH3+1]
InChI: InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1
Topological polar surface area: 56.7
XLogP: -0.7
The molecule is a member of the class of bromobenzenes that is bromobenzene substituted by a cyclopropyl group at position 4. It has a role as a metabolite. It is a member of bromobenzenes and a member of cyclopropanes.
IUPAC name: 1-bromo-4-cyclopropylbenzene
SMILES: Brc1ccc(C2CC2)cc1
SELFIES: [Br][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H9Br/c10-9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2
Topological polar surface area: 0.0
XLogP: 3.6
The molecule is a phosphatidylcholine O-34:0 in which the alkyl and acyl groups at positions 1 and 2 are hexadecyl and octadecanoyl respectively. It is a phosphatidylcholine O-34:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.
IUPAC name: [(2R)-3-hexadecoxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1
Topological polar surface area: 94.1
XLogP: 14.9
The molecule is a long-chain fatty aldehyde that is pentadecane carrying an oxo substituent at position 1. It is a component of essential oils from plants like Solanum erianthum and Cassia siamea. It has a role as an antimicrobial agent, a volatile oil component and a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde.
IUPAC name: pentadecanal
SMILES: CCCCCCCCCCCCCCC=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O]
InChI: InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3
Topological polar surface area: 17.1
XLogP: 6.5
The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 9, methoxy groups at position 1 and 3 and a prenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of phenols and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan.
IUPAC name: (6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
SMILES: COc1cc2c(c(OC)c1CC=C(C)C)[C@@H]1Oc3cc(O)ccc3[C@@H]1CO2
SELFIES: [C][O][C][=C][C][=C][Branch1][S][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][=C][Branch1][C][C][C][C@@H1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@@H1][Ring1][#Branch2][C][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C22H24O5/c1-12(2)5-7-15-17(24-3)10-19-20(21(15)25-4)22-16(11-26-19)14-8-6-13(23)9-18(14)27-22/h5-6,8-10,16,22-23H,7,11H2,1-4H3/t16-,22+/m0/s1
Topological polar surface area: 57.2
XLogP: 4.5
The molecule is trianion of drimenol diphosphate; major species at pH 7.3. It is a member of octahydronaphthalenes, a sesquiterpenoid and an organophosphate oxoanion. It derives from a drimenol.
IUPAC name: [[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1COP(=O)([O-])OP(=O)([O-])[O-]
SELFIES: [C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C15H28O7P2/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-21-24(19,20)22-23(16,17)18/h6,12-13H,5,7-10H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/t12-,13-,15+/m0/s1
Topological polar surface area: 122.0
XLogP: 1.5
The molecule is a fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine. It is a fluorophenol and a member of monofluorobenzenes.
IUPAC name: 4-fluorophenol
SMILES: Oc1ccc(F)cc1
SELFIES: [O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H
Topological polar surface area: 20.2
XLogP: 1.8
The molecule is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A beta1 adrenoceptor antagonist, it has been shown to be as effective as other beta-blockers for the treatment of angina pectoris and hypertension. It has a role as a beta-adrenergic antagonist, a calcium channel blocker, an antihypertensive agent and an anti-arrhythmia drug.
IUPAC name: 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol
SMILES: COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][O][C]
InChI: InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3
Topological polar surface area: 60.0
XLogP: 3.0
The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (2R,5S)-2,5-diaminohexanoic acid; major species at pH 7.3. It is a conjugate acid of a (2R,5S)-2,5-diaminohexanoic acid.
IUPAC name: (2R,5S)-2,5-bis(azaniumyl)hexanoate
SMILES: C[C@H]([NH3+])CC[C@@H](N)C(=O)O
SELFIES: [C][C@H1][Branch1][C][NH3+1][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5+/m0/s1
Topological polar surface area: 95.4
XLogP: -2.5
The molecule is the organophosphate oxoanion and tricarboxylic acid trianion formed from sarcinapterin by loss of a proton from the phospho group and from each of the three carboxy groups; major microspecies present at pH 7.3. It is an organophosphate oxoanion and a tricarboxylic acid trianion. It is a conjugate base of a sarcinapterin.
IUPAC name: (2S)-2-[[(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-(2-amino-7-methyl-4-oxo-3H-pteridin-6-yl)ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-carboxylatobutanoyl]amino]pentanedioate
SMILES: Cc1nc2[nH]c(=N)nc([O-])c2nc1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)(O)O[C@@H](CCC(=O)[O-])C([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)[C@@H](O)[C@H]2O)cc1
SELFIES: [C][C][=N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O-1][C][=Ring1][Branch2][N][=C][Ring1][N][C@@H1][Branch1][C][C][N][C][=C][C][=C][Branch2][=Branch1][#Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][O][C@H1][Branch2][Ring2][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C][=C][Ring2][Ring2][=C]
InChI: InChI=1S/C35H48N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14,18-22,27-29,34,37,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H3,36,38,41,42,53)/p-4/t14-,18+,19+,20-,21+,22-,27+,28-,29-,34+/m1/s1
Topological polar surface area: 433.0
XLogP: -2.8
The molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-hydroxycyclopentyl)methyl]phenyl group (the 2S,1'R,2'S-stereoisomer. The active metabolite of loxoprofen. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a xenobiotic metabolite, a human metabolite and a drug metabolite. It is a monocarboxylic acid and a member of cyclopentanols. It derives from a propionic acid and a loxoprofen.
IUPAC name: (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
SMILES: C[C@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
SELFIES: [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][=C][Ring1][=N]
InChI: InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10-,13+,14-/m0/s1
Topological polar surface area: 57.5
XLogP: 2.7
The molecule is a dimethoxyflavone that is quercetin in which the hydroxy groups at position 3 and 3' have been replaced by methoxy groups. It has been isolated from several plant species and exhibits anti-bacterial and anti-cancer properties. It has a role as a plant metabolite, an antibacterial agent, an antineoplastic agent and an apoptosis inducer. It is a trihydroxyflavone, a dimethoxyflavone and a member of 3'-methoxyflavones. It derives from a quercetin.
IUPAC name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one
SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][C][=C][C][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3
Topological polar surface area: 105.0
XLogP: 2.8
The molecule is an imidazolidinone that is parabanic acid substituted by a 2-phenylethyl group at position 1. It has a role as a metabolite. It derives from a parabanic acid.
IUPAC name: 1-(2-phenylethyl)imidazolidine-2,4,5-trione
SMILES: O=C1N=C(O)C(=O)N1CCc1ccccc1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C11H10N2O3/c14-9-10(15)13(11(16)12-9)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14,16)
Topological polar surface area: 66.5
XLogP: 1.2
The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at position 4 and 2' and a (3-methylbut-2-en-1-yl)oxy group at position 4'. It has been isolated from Lonchocarpus neuroscapha. It has a role as a plant metabolite, an antibacterial agent and an anti-inflammatory agent. It is a member of chalcones, a polyphenol and an aromatic ether. It derives from a hydride of a trans-chalcone.
IUPAC name: (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES: CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1
SELFIES: [C][C][Branch1][C][C][=C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][C]
InChI: InChI=1S/C20H20O4/c1-14(2)11-12-24-17-8-9-18(20(23)13-17)19(22)10-5-15-3-6-16(21)7-4-15/h3-11,13,21,23H,12H2,1-2H3/b10-5+
Topological polar surface area: 66.8
XLogP: 5.0