introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is this compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. It is a glycoside and a member of indoles.
IUPAC name: 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
SMILES: OCC1OC(Oc2c[nH]c3ccccc23)C(O)C(O)C1O
SELFIES: [O][C][C][O][C][Branch1][#C][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][C][O]
InChI: InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2
Topological polar surface area: 115.0
XLogP: -0.1
The molecule is a pyrimidone that is uracil with methyl group substituents at positions 1 and 5. It has a role as a metabolite. It derives from a uracil.
IUPAC name: 1,5-dimethylpyrimidine-2,4-dione
SMILES: Cc1cn(C)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][Branch2][O]
InChI: InChI=1S/C6H8N2O2/c1-4-3-8(2)6(10)7-5(4)9/h3H,1-2H3,(H,7,9,10)
Topological polar surface area: 49.4
XLogP: -0.5
The molecule is the dihydroxybenzoate anion formed by loss of a proton from the carboxy group of 3,4-dihydroxy-5-polyprenylbenzoic acid. The major species present at pH 7.3, it is an intermediate in the formation of ubiquinone. It is a conjugate base of a 3,4-dihydroxy-5-polyprenylbenzoic acid.
IUPAC name: 4-carboxy-2-hydroxy-6-(3-methylbut-2-enyl)phenolate
SMILES: CC(C)=CCc1cc(C(=O)O)cc([O-])c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][O-1][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C12H14O4/c1-7(2)3-4-8-5-9(12(15)16)6-10(13)11(8)14/h3,5-6,13-14H,4H2,1-2H3,(H,15,16)/p-1
Topological polar surface area: 80.6
XLogP: 3.3
The molecule is a cholesteryl glycoside in which cholesterol is linked glycosidically via its 3-hydroxy group to 6-O-myristoyl-alpha-D-glucose. Produced naturally by Helicobacter pylori, a bacteria that colonizes the stomach and which is associated with protection against asthma, it is also chemically synthesized as PI57.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@H1][Branch2][Branch1][Branch1][O][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C47H82O7/c1-7-8-9-10-11-12-13-14-15-16-17-21-41(48)52-31-40-42(49)43(50)44(51)45(54-40)53-35-26-28-46(5)34(30-35)22-23-36-38-25-24-37(33(4)20-18-19-32(2)3)47(38,6)29-27-39(36)46/h22,32-33,35-40,42-45,49-51H,7-21,23-31H2,1-6H3/t33-,35?,36+,37-,38+,39+,40-,42-,43+,44-,45+,46+,47-/m1/s1
Topological polar surface area: 105.0
XLogP: 13.2
The molecule is a secondary aliphatic amine where both N-substituents are methyl. It has a role as a metabolite. It is a secondary aliphatic amine and a member of methylamines. It is a conjugate base of a dimethylaminium.
IUPAC name: N-methylmethanamine
SMILES: CNC
SELFIES: [C][N][C]
InChI: InChI=1S/C2H7N/c1-3-2/h3H,1-2H3
Topological polar surface area: 12.0
XLogP: -0.2
The molecule is a 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-hydroxy-dATP(3-).
IUPAC name: [[[(2R,3S,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: Nc1nc([O-])nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])O1
SELFIES: [N][C][=N][C][Branch1][C][O-1][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1
Topological polar surface area: 284.0
XLogP: -6.2
The molecule is colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite. It is a polymyxin, an amino sulfonic acid and a peptide antibiotic. It derives from a colistin B. It is a conjugate acid of a colistimethate B(5-).
IUPAC name: [2-[(2S,5R,8S,11S,14S,17S,22S)-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(6-methylheptanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-5,8-bis(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid
SMILES: CC(C)CCCCC(O)=N[C@@H](CCNCS(=O)(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCNCS(=O)(=O)O)C(O)=N[C@H]1CCN=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CCNCS(=O)(=O)O)N=C(O)[C@H](CCNCS(=O)(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](CCNCS(=O)(=O)O)N=C1O)[C@@H](C)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][#Branch2][Branch2][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][=C][Ring2][Branch1][S][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1
Topological polar surface area: 735.0
XLogP: -17.2
The molecule is a C4-dicarboxylate obtained by deprotonation of both carboxy groups of 3-hydroxy-L-aspartic acid. It derives from a L-aspartate(2-). It is a conjugate base of a (3R)-3-hydroxy-L-aspartic acid.
IUPAC name: (2S,3R)-2-amino-3-hydroxybutanedioate
SMILES: N[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]
SELFIES: [N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2+/m0/s1
Topological polar surface area: 127.0
XLogP: -3.1
The molecule is a dihydroxyquinoline that is quinoline in which the hydrogens at positions 2 and 6 are replaced by hydroxy groups.
IUPAC name: 6-hydroxy-1H-quinolin-2-one
SMILES: O=c1ccc2cc(O)ccc2[nH]1
SELFIES: [O][=C][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][NH1][Ring1][O]
InChI: InChI=1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)
Topological polar surface area: 49.3
XLogP: 0.9
The molecule is the alditol 1-phosphate that is the 1-O-phospho derivative of erythritol with D configuration. It derives from an erythritol. It is a conjugate acid of a D-erythritol 1-phosphate(2-).
IUPAC name: [(2S,3R)-2,3,4-trihydroxybutyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H](O)[C@H](O)CO
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+/m1/s1
Topological polar surface area: 127.0
XLogP: -3.5
The molecule is an organic disulfide arising from oxidative coupling of the thiol functions of coenzyme A and glutathione. It is an organic disulfide and a glutathione derivative. It derives from a coenzyme A. It is a conjugate acid of a CoA-glutathione(5-).
IUPAC name: (2S)-2-amino-5-[[(2R)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/t15-,16-,17+,22+,23+,24-,29+/m0/s1
Topological polar surface area: 556.0
XLogP: -10.4
The molecule is a 2',3'-dideoxyribonucleoside diphosphate oxoanion obtained from 2',3'-dideoxythymidine diphosphate by deprotonation of the diphosphate OH groups; major species at pH 7.3.
IUPAC name: [[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Cc1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)([O-])[O-])O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Ring1][=N][C@H1][C][C][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring1][#C][C][=Branch1][C][=O][N][=C][Ring2][Ring1][=Branch1][O-1]
InChI: InChI=1S/C10H16N2O10P2/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(21-8)5-20-24(18,19)22-23(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,11,13,14)(H2,15,16,17)/p-3/t7-,8+/m0/s1
Topological polar surface area: 180.0
XLogP: -4.1
The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a tetracyclic diterpenoid.
IUPAC name: (1R,10S,11S)-4-hydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one
SMILES: CC(C)c1cc2c(cc1O)[C@]13CCC[C@](C)(COC1=O)[C@@H]3CC2
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@][C][C][C][C@][Branch1][C][C][Branch1][#Branch1][C][O][C][Ring1][=Branch2][=O][C@@H1][Ring1][O][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C20H26O3/c1-12(2)14-9-13-5-6-17-19(3)7-4-8-20(17,18(22)23-11-19)15(13)10-16(14)21/h9-10,12,17,21H,4-8,11H2,1-3H3/t17-,19+,20-/m0/s1
Topological polar surface area: 46.5
XLogP: 4.6
The molecule is d-Mannose in its six-membered ring form. It has a role as a metabolite. It is a D-aldohexose, a D-mannose and a mannopyranose.
IUPAC name: (3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1
Topological polar surface area: 110.0
XLogP: -2.6
The molecule is a methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5 and 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite.
IUPAC name: 7-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-3-methoxyphenyl]-5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-6-one
SMILES: COc1cc(-c2coc3cc4c(c(OC)c3c2=O)C=CC(C)(C)O4)ccc1OC[C@@H](O)C(C)(C)O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][C][C][=C][O][C][=C][C][=C][Branch1][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch2][O][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O]
InChI: InChI=1S/C27H30O8/c1-26(2)10-9-16-19(35-26)12-21-23(25(16)32-6)24(29)17(13-33-21)15-7-8-18(20(11-15)31-5)34-14-22(28)27(3,4)30/h7-13,22,28,30H,14H2,1-6H3/t22-/m1/s1
Topological polar surface area: 104.0
XLogP: 3.3
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a 2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl group at position 2, hydroxy groups at positions 1, 3 and 6 and a methoxy group at position 5. It is isolated from the callus of Hypericum perforatum and exhibits antioxidant and antimicrobial activities. It has a role as a radical scavenger, an antimicrobial agent and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
IUPAC name: 2-[(1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl]-1,3,6-trihydroxy-5-methoxyxanthen-9-one
SMILES: C=C(C)[C@H]1C[C@H](c2c(O)cc3oc4c(OC)c(O)ccc4c(=O)c3c2O)C(C)(C)C1
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C@H1][Branch2][Ring2][Ring2][C][=C][Branch1][C][O][C][=C][O][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][O]
InChI: InChI=1S/C24H26O6/c1-11(2)12-8-14(24(3,4)10-12)18-16(26)9-17-19(21(18)28)20(27)13-6-7-15(25)23(29-5)22(13)30-17/h6-7,9,12,14,25-26,28H,1,8,10H2,2-5H3/t12-,14+/m0/s1
Topological polar surface area: 96.2
XLogP: 6.0
The molecule is a branched amino hexasaccharide composed of the linear tetrasaccharide alpha-Fuc-(1->2)-alpha-Fuc-(1->3)-beta-GalNAc-(1->4)-beta-GlcNAc having an alpha-Fuc-(1->2)-alpha-Fuc moiety attached at the 3-position of the terminal beta-GlcNAc.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[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]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][=Branch1][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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch2][Branch1][S][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch1][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][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][=C][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Branch1][S][O]
InChI: InChI=1S/C40H68N2O27/c1-9-19(47)24(52)28(56)37(59-9)68-33-26(54)21(49)11(3)61-39(33)66-31-18(42-14(6)46)36(64-15(7-43)23(31)51)65-30-16(8-44)63-35(58)17(41-13(5)45)32(30)67-40-34(27(55)22(50)12(4)62-40)69-38-29(57)25(53)20(48)10(2)60-38/h9-12,15-40,43-44,47-58H,7-8H2,1-6H3,(H,41,45)(H,42,46)/t9-,10-,11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-/m0/s1
Topological polar surface area: 443.0
XLogP: -9.1
The molecule is a dicarboxylic acid monoanion that is the conjugate base of cis,cis-muconic acid. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a cis,cis-muconic acid. It is a conjugate acid of a cis,cis-muconate.
IUPAC name: (2Z,4Z)-6-hydroxy-6-oxohexa-2,4-dienoate
SMILES: O=C([O-])/C=C\C=C/C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][\C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/b3-1-,4-2-
Topological polar surface area: 77.4
XLogP: 0.8
The molecule is a L-proline derivative that is L-proline substituted by hydroxy groups at positions 3 and 4 (the 3S,4S diastereoisomer). It is a dihydroxyproline, a dihydroxypyrrolidine, a pyrrolidinemonocarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S,3S,4S)-3,4-dihydroxypyrrolidine-2-carboxylic acid
SMILES: O=C(O)[C@H]1NC[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][N][C][C@H1][Branch1][C][O][C@H1][Ring1][=Branch1][O]
InChI: InChI=1S/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/t2-,3-,4+/m0/s1
Topological polar surface area: 89.8
XLogP: -3.8
The molecule is zwitterionic form of 3-amino-3-(4-hydroxyphenyl)propanoic acid arising from migration of a proton fron the carboxy to the amino group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 3-amino-3-(4-hydroxyphenyl)propanoic acid.
IUPAC name: 3-azaniumyl-3-(4-hydroxyphenyl)propanoate
SMILES: NC(CC(=O)O)c1ccc(O)cc1
SELFIES: [N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
Topological polar surface area: 88.0
XLogP: -1.1
The molecule is a 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has R configuration. It is the active enantiomer of the herbicide fluazifop and is the major metabolite of fluazifop-P-butyl. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is an enantiomer of a (S)-fluazifop.
IUPAC name: (2R)-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
SMILES: C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O
SELFIES: [C][C@@H1][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][Ring1][P][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1
Topological polar surface area: 68.6
XLogP: 2.9
The molecule is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 5-chloro-L-tryptophan. It is a tautomer of a 5-chloro-L-tryptophan.
IUPAC name: (2S)-2-azaniumyl-3-(5-chloro-1H-indol-3-yl)propanoate
SMILES: N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
Topological polar surface area: 83.6
XLogP: 0.5
The molecule is a benzodiazepine that is 10H-thieno[2,3-b][1,5]benzodiazepine substituted by a methyl group at position 2 and a 4-methylpiperazin-1-yl group at position 4. It has a role as a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist, an antiemetic, a second generation antipsychotic and a serotonin uptake inhibitor. It is a benzodiazepine, a N-methylpiperazine and a N-arylpiperazine.
IUPAC name: 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILES: Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
SELFIES: [C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
Topological polar surface area: 59.1
XLogP: 2.9
The molecule is a flavan-3,3',4',5,5',7-hexol having (2R,3R)-configuration. It has a role as an antioxidant, a plant metabolite and a food component. It is a flavan-3,3',4',5,5',7-hexol and a catechin. It is an enantiomer of a (+)-epigallocatechin.
IUPAC name: (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C][Ring1][P]
InChI: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
Topological polar surface area: 131.0
XLogP: 0.0
The molecule is an imidazolium ion resulting from the protonation of the dihydro imidazole ring of tetryzoline. It is a conjugate acid of a tetryzoline.
IUPAC name: 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-3-ium
SMILES: c1ccc2c(c1)CCCC2C1=[NH+]CCN1
SELFIES: [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=NH1+1][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)/p+1
Topological polar surface area: 26.0
XLogP: 1.8
The molecule is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of (2-nitroethyl)benzene. It is an aci-nitro compound and a member of benzenes.
IUPAC name: N-hydroxy-2-phenylethanimine oxide
SMILES: [O-][N+](O)=CCc1ccccc1
SELFIES: [O-1][N+1][Branch1][C][O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11)
Topological polar surface area: 49.0
XLogP: 1.0
The molecule is a member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 13,14-dihydroxydotriacont-17-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has a role as a mouse metabolite and a rat metabolite.
IUPAC name: (2S)-4-[(Z,13R,14R)-13,14-dihydroxydotriacont-17-enyl]-2-methyl-2H-furan-5-one
SMILES: CCCCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C@H1][Branch1][C][C][O][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-15-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3/b24-21-/t33-,35+,36+/m0/s1
Topological polar surface area: 66.8
XLogP: 13.9