introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a primary aliphatic amine that is ethylamine substituted by two methyl groups at position 1. It is a conjugate base of a tert-butylammonium.
IUPAC name: 2-methylpropan-2-amine
SMILES: CC(C)(C)N
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N]
InChI: InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3
Topological polar surface area: 26.0
XLogP: 0.3
The molecule is zwitterionic form of N(6)-[(indol-3-yl)acetyl]-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N(6)-[(indol-3-yl)acetyl]-L-lysine.
IUPAC name: (2S)-2-azaniumyl-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanoate
SMILES: N[C@@H](CCCCN=C(O)Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch2][C][C][C][C][N][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1
Topological polar surface area: 113.0
XLogP: -0.7
The molecule is a ketoaldonic acid phosphate consisting of 3-deoxy-D-manno-oct-2-ulosonic acid having a phospho group at the 8-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an 8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate(3-).
IUPAC name: (4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-phosphonooxyoctanoic acid
SMILES: O=C(O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
Topological polar surface area: 202.0
XLogP: -4.6
The molecule is a perchlorometallate anion having six chlorines and palladium(IV) as the metal component. It is a perchlorometallate anion and a palladium coordination entity.
IUPAC name: hexachloropalladium(2-)
SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Pd+4]
SELFIES: [Cl-1].[Cl-1].[Cl-1].[Cl-1].[Cl-1].[Cl-1].[Pd+4]
InChI: InChI=1S/6ClH.Pd/h6*1H;/q;;;;;;+4/p-6
Topological polar surface area: 0.0
The molecule is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphing-4-enine, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is a conjugate base of a 15-methylhexadecasphing-4-enine 1-phosphate.
IUPAC name: [(E,2S,3R)-2-azaniumyl-3-hydroxy-15-methylhexadec-4-enyl] phosphate
SMILES: CC(C)CCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)([O-])O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C17H36NO5P/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23-24(20,21)22/h11,13,15-17,19H,3-10,12,14,18H2,1-2H3,(H2,20,21,22)/p-1/b13-11+/t16-,17+/m0/s1
Topological polar surface area: 120.0
XLogP: 0.9
The molecule is a tertiary phosphine in which phosphane is substituted with three 2-carboxyethyl groups. It is a commonly used reducing agent. It has a role as a reducing agent. It is a tricarboxylic acid and a phosphine derivative.
IUPAC name: 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
SMILES: O=C(O)CCP(CCC(=O)O)CCC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][P][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)
Topological polar surface area: 112.0
XLogP: -1.6
The molecule is a kaempferol O-glucoside that consists of kaempferol attached to a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] moiety at position 3 and a beta-D-glucopyranosyl moiety at position 7 via glycosidic linkages. Isolated from Ginkgo biloba and Mentha lavandulacea, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cinnamate ester, a kaempferol O-glucoside and a beta-D-glucoside. It derives from a trans-4-coumaric acid.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][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][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=C][=O][C@H1][Branch2][Ring2][Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][=C][O]
InChI: InChI=1S/C42H46O22/c1-16-28(48)34(54)39(64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17)42(58-16)63-38-31(51)27-22(46)12-21(59-40-35(55)32(52)29(49)24(14-43)61-40)13-23(27)60-37(38)18-5-9-20(45)10-6-18/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+/t16-,24+,25+,28-,29+,30+,32-,33-,34+,35+,36+,39+,40+,41-,42-/m0/s1
Topological polar surface area: 351.0
XLogP: -0.4
The molecule is an alpha-D-glucoside consisting of D-glucitol having an alpha-D-glucosyl residue attached at the 4-position. Used as a sugar substitute. It has a role as a metabolite, a laxative and a sweetening agent. It derives from an alpha-D-glucose and a D-glucitol.
IUPAC name: (2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
SMILES: OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1
Topological polar surface area: 201.0
XLogP: -5.2
The molecule is a short-chain fatty acid anion and a branched-chain saturated fatty acid anion. It is a conjugate base of a 2-methylbutyric acid.
IUPAC name: 2-methylbutanoate
SMILES: CCC(C)C(=O)[O-]
SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1
Topological polar surface area: 40.1
XLogP: 1.8
The molecule is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and furoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite and a NF-kappaB inhibitor. It is an acetate ester, a bridged compound, a dihydroagarofuran sesquiterpenoid, a cyclic ether and an organic heterotricyclic compound. It derives from a 3-furoic acid.
IUPAC name: [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-bis(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-3-carboxylate
SMILES: CC(=O)O[C@H]1[C@@H](OC(=O)c2ccoc2)C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccoc4)[C@]12C)[C@H]3OC(=O)c1ccoc1
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C@@H1][Branch1][C][C][C@][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch2][Ring1][Branch2][C][C@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C@][Ring2][Ring1][=C][Ring1][P][C][C@H1][Ring2][Ring1][Ring1][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1]
InChI: InChI=1S/C32H34O12/c1-17-12-23(41-27(34)19-6-9-37-14-19)26(40-18(2)33)31(5)24(42-28(35)20-7-10-38-15-20)13-22-25(32(17,31)44-30(22,3)4)43-29(36)21-8-11-39-16-21/h6-11,14-17,22-26H,12-13H2,1-5H3/t17-,22-,23+,24+,25-,26+,31-,32-/m1/s1
Topological polar surface area: 154.0
XLogP: 4.3
The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-chlorophenyl and 4-methoxyphenyl groups respectively. It has a role as a Hsp90 inhibitor. It is a member of monochlorobenzenes, an aromatic ether, a member of resorcinols and a member of thiadiazoles.
IUPAC name: 4-chloro-6-[5-(4-ethoxyphenyl)thiadiazol-4-yl]benzene-1,3-diol
SMILES: CCOc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1
SELFIES: [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H13ClN2O3S/c1-2-22-10-5-3-9(4-6-10)16-15(18-19-23-16)11-7-12(17)14(21)8-13(11)20/h3-8,20-21H,2H2,1H3
Topological polar surface area: 104.0
XLogP: 4.0
The molecule is an ammonium ion that is the conjugate acid of pyridoxamine arising from selective protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a pyridoxamine(2+). It is a conjugate acid of a pyridoxamine.
IUPAC name: [3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylazanium
SMILES: Cc1ncc(CO)c(C[NH3+])c1O
SELFIES: [C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][NH3+1][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1
Topological polar surface area: 81.0
XLogP: -1.0
The molecule is a member of the class of pyridopyrimidines that is 9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2. It is a member of 1,2-benzoxazoles, a heteroarylpiperidine, an organofluorine compound, a pyridopyrimidine and a secondary alcohol.
IUPAC name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILES: Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O
SELFIES: [C][C][N][=C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S][C][C][C][C][Ring2][Ring1][O][O]
InChI: InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
Topological polar surface area: 82.2
XLogP: 2.2
The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Phe-His. Major species at pH 7.3. It is a tautomer of a member of Phe-His.
IUPAC name: (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILES: N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H18N4O3/c16-12(6-10-4-2-1-3-5-10)14(20)19-13(15(21)22)7-11-8-17-9-18-11/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m0/s1
Topological polar surface area: 126.0
XLogP: -1.2
The molecule is a 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate in which the anomeric centre has alpha-configuration. It is a conjugate base of an alpha-D-glucosamine 6-phosphate.
IUPAC name: [(2R,3S,4R,5R,6S)-5-azaniumyl-3,4,6-trihydroxyoxan-2-yl]methyl phosphate
SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O)O[C@@H]1O
SELFIES: [N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6+/m1/s1
Topological polar surface area: 170.0
XLogP: -6.9
The molecule is zwitterionic form of beta-L-aspartylhydroxamic acid having an anionic carboxy group and a protonated amino group. It is a tautomer of a beta-L-aspartylhydroxamic acid.
IUPAC name: (2S)-2-azaniumyl-4-(hydroxyamino)-4-oxobutanoate
SMILES: N[C@@H](CC(O)=NO)C(=O)O
SELFIES: [N][C@@H1][Branch1][Branch2][C][C][Branch1][C][O][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
Topological polar surface area: 117.0
XLogP: -4.0
The molecule is a tetracyclic triterpenoid isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a tetracyclic triterpenoid and a monocarboxylic acid.
IUPAC name: (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aR)-1-ethenyl-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid
SMILES: C=C[C@@H]1[C@@](C)([C@@H](C)C(=O)O)CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]21C
SELFIES: [C][=C][C@@H1][C@@][Branch1][C][C][Branch1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@H1][C@@][Ring1][N][Branch1][C][C][C][C][C@@][Branch1][C][C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C][C][C@][Ring2][Ring1][Ring1][Ring1][=C][C]
InChI: InChI=1S/C30H50O2/c1-10-21-27(6,20(2)24(31)32)12-11-22-28(21,7)16-18-30(9)23-19-25(3,4)13-14-26(23,5)15-17-29(22,30)8/h10,20-23H,1,11-19H2,2-9H3,(H,31,32)/t20-,21+,22-,23+,26+,27+,28-,29+,30-/m0/s1
Topological polar surface area: 37.3
XLogP: 10.1
The molecule is a member of the class of phthalimides that is phthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethylthio group. An agricultural fungicide, it has been used to control mildew, leaf spot, and other diseases in crops sice the 1950s. It has a role as an antifungal agrochemical. It is an organochlorine compound, an organosulfur compound and a phthalimide fungicide. It derives from a phthalimide.
IUPAC name: 2-(trichloromethylsulfanyl)isoindole-1,3-dione
SMILES: O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][S][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
InChI: InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H
Topological polar surface area: 62.7
XLogP: 2.8
The molecule is a glycosylgalactose that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-glucoside.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10+,11+,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.7
The molecule is a limonoid that is the 1,30-diacetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol, a secondary alcohol and an acetate ester. It derives from a 2-hydroxyisobutyric acid, a tiglic acid and a trichagmalin F.
IUPAC name: [(1S,2S,5R,6R,9R,12S,13S,14S,15S,17R,18S)-12,17-diacetyloxy-6-(furan-3-yl)-13-hydroxy-9-(2-hydroxy-2-methylpropanoyl)oxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@H]1[C@@]2(C)C[C@@]3(OC(C)=O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@@]13O)[C@@H](OC(=O)C(C)(C)O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@@][Branch1][C][C][C][C@@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][Branch2][Branch1][S][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][Branch1][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2][O][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][#Branch1][C][C][=C][O][C][=Ring1][Branch1][C@H1][Ring2][Ring2][#Branch2][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C40H50O15/c1-11-19(2)31(44)54-33-37(8)18-39(55-21(4)42)38(9,24(37)16-25(43)49-10)23-12-14-36(7)27(26(23)30(40(33,39)48)51-20(3)41)28(52-34(46)35(5,6)47)32(45)53-29(36)22-13-15-50-17-22/h11,13,15,17,23-24,28-30,33,47-48H,12,14,16,18H2,1-10H3/b19-11+/t23-,24-,28+,29-,30-,33-,36+,37-,38+,39+,40+/m0/s1
Topological polar surface area: 211.0
XLogP: 2.5
The molecule is an L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a tetrahomomethionine. It is a tautomer of a L-tetrahomomethionine zwitterion.
IUPAC name: (2S)-2-amino-8-methylsulfanyloctanoic acid
SMILES: CSCCCCCC[C@H](N)C(=O)O
SELFIES: [C][S][C][C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m0/s1
Topological polar surface area: 88.6
XLogP: -0.7
The molecule is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of N-formyl-L-methionine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-methionine derivative and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a N-formyl-L-methionine.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-formamido-4-methylsulfanylbutanoate
SMILES: CSCC[C@H](N=CO)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
SELFIES: [C][S][C][C][C@H1][Branch1][Ring2][N][=C][O][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C16H23N6O9PS/c1-33-3-2-8(21-7-23)16(25)31-12-9(4-29-32(26,27)28)30-15(11(12)24)22-6-20-10-13(17)18-5-19-14(10)22/h5-9,11-12,15,24H,2-4H2,1H3,(H,21,23)(H2,17,18,19)(H2,26,27,28)/t8-,9+,11+,12+,15+/m0/s1
Topological polar surface area: 247.0
XLogP: -2.5
The molecule is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a marine metabolite. It is an organosulfur heterocyclic compound, a lactam, an enoate ester, a cyclic ether and a triol.
IUPAC name: [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
SMILES: C/C(=C\C(=O)OCCCCCCCC(O)=Nc1c(O)nc2cssc1-2)CC1CC(O)C(O)(C/C=C/C(C)C(C)O)CO1
SELFIES: [C][/C][=Branch2][Ring2][C][=C][\C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][=C][S][S][C][=Ring1][=Branch2][Ring1][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][O][Branch1][=N][C][/C][=C][/C][Branch1][C][C][C][Branch1][C][C][O][C][O][Ring1][S]
InChI: InChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+
Topological polar surface area: 205.0
XLogP: 2.5
The molecule is an organic chloride salt of thiamine(1+) monophosphate. It is an organic chloride salt and a thiamine phosphate. It contains a thiamine(1+) monophosphate.
IUPAC name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;chloride
SMILES: Cc1ncc(C[n+]2csc(CCOP(=O)([O-])O)c2C)c(=N)[nH]1.Cl
SELFIES: [C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N+1][=C][S][C][Branch1][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][=C][Ring1][N][C][C][=Branch1][C][=N][NH1][Ring2][Ring1][Branch1].[Cl]
InChI: InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H
Topological polar surface area: 151.0
The molecule is a cyclitol that is cyclohexanone which is substituted by hydroxy groups at positions 2, 3, 4, and 5, and by a hydroxymethyl group at position 5 (the 2R,3S,4S,5S stereoisomer). It is a cyclitol, an alicyclic ketone and a tertiary alcohol.
IUPAC name: (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexan-1-one
SMILES: O=C1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5+,6-,7-/m0/s1
Topological polar surface area: 118.0
XLogP: -3.0
The molecule is an organofluorine compound that is adenine in which the hydrogen at position 2 (the carbon between the two nitrogens of the pyrimidine ring) is replaced by a fluorine. It has a role as an antineoplastic agent. It is an organofluorine compound and a member of purines.
IUPAC name: 2-fluoro-7H-purin-6-amine
SMILES: Nc1nc(F)[nH]c2ncnc1-2
SELFIES: [N][C][N][=C][Branch1][C][F][NH1][C][=N][C][=N][C][=Ring1][#Branch2][Ring1][Branch1]
InChI: InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
Topological polar surface area: 80.5
XLogP: -0.1
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at C-1 and C-2 are hexadecanoyl and (13Z)-docosenoyl respectively. It derives from a hexadecanoic acid and an erucic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-docos-13-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)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][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,41H,3-16,19-40,44H2,1-2H3,(H,47,48)/b18-17-/t41-/m1/s1
Topological polar surface area: 134.0
XLogP: 12.6