introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an omega-carboxyacyl-CoA having succinoyl as the S-acyl component. It has a role as an inhibitor, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a succinyl-CoA(5-).
IUPAC name: 4-[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]ethylsulfanyl]-4-oxobutanoic 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)=NCCSC(=O)CCC(=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][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 426.0
XLogP: -6.2
The molecule is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of L-leucine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-leucine derivative.
IUPAC name: (2S)-2-amino-4-methyl-N-naphthalen-2-ylpentanamide
SMILES: CC(C)C[C@H](N)C(O)=Nc1ccc2ccccc2c1
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C16H20N2O/c1-11(2)9-15(17)16(19)18-14-8-7-12-5-3-4-6-13(12)10-14/h3-8,10-11,15H,9,17H2,1-2H3,(H,18,19)/t15-/m0/s1
Topological polar surface area: 55.1
XLogP: 3.2
The molecule is an alpha-D-galactoside having a 1D-myo-inositol substituent at the anomeric position. It has a role as a plant metabolite and a mouse metabolite. It is an alpha-D-galactoside and a monosaccharide derivative. It derives from a myo-inositol.
IUPAC name: (1S,2R,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
SMILES: OC[C@H]1O[C@H](OC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m1/s1
Topological polar surface area: 201.0
XLogP: -5.3
The molecule is an organic disodium salt having 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-632(2-).
IUPAC name: disodium;(2E)-2-[(E)-3-[2-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
SMILES: CCN(CCCS(=O)(=O)[O-])c1ccc2c(C=CC=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)[O-])cc(C(C)(C)C)[o+]c2c1.[Na+].[Na+]
SELFIES: [C][C][N][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][=C][C][=C][N][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=O+1][C][Ring2][Ring2][Branch2][=C][Ring2][Ring2][N].[Na+1].[Na+1]
InChI: InChI=1S/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)27-14-16-29-26(23-34(36(2,3)4)51-32(29)24-27)11-7-12-33-37(5,18-8-13-35(40)41)30-25-28(54(48,49)50)15-17-31(30)39(33)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2
Topological polar surface area: 250.0
The molecule is a docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a glycinyl group is attached at position 16S via a sulfide linkage. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dicarboxylic acid, a docosanoid, an organic sulfide, a secondary alcohol and a S-substituted L-cysteine. It is a conjugate acid of a 16(S)-cystein-S-yl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-).
IUPAC name: (4Z,7Z,16S,17R,19Z)-16-[(2R)-2-amino-2-carboxyethyl]sulfanyl-17-hydroxydocosa-4,7,10,12,14,19-hexaenoic acid
SMILES: CC/C=C\C[C@@H](O)[C@H](C=CC=CC=CC/C=C\C/C=C\CCC(=O)O)SC[C@H](N)C(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H37NO5S/c1-2-3-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-10-8-6-4-5-7-9-11-13-16-19-24(28)29/h3,5-8,10-15,18,21-23,27H,2,4,9,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/b7-5-,8-6?,12-10?,13-11-,14-3-,18-15?/t21-,22+,23-/m0/s1
Topological polar surface area: 146.0
XLogP: 1.9
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of dihydroartemisinic acid. The major species at pH 7.3. It is a conjugate base of a dihydroartemisinic acid.
IUPAC name: (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
SMILES: CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2[C@@H](C)C(=O)[O-]
SELFIES: [C][C][=C][C@H1][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][C@H1][Ring1][=Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/p-1/t10-,11-,12+,13+,14+/m1/s1
Topological polar surface area: 40.1
XLogP: 4.5
The molecule is a gibberellin carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A3. It has a role as a plant metabolite. It is a conjugate base of a gibberellin A3.
IUPAC name: (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]
SELFIES: [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@@][C][=C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch2][C@H1][Ring1][O][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
Topological polar surface area: 107.0
XLogP: 0.9
The molecule is an optically active form of phenylalaninate having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a phenylalaninate and a L-alpha-amino acid anion. It is a conjugate base of a L-phenylalanine. It is an enantiomer of a D-phenylalaninate.
IUPAC name: (2S)-2-amino-3-phenylpropanoate
SMILES: N[C@@H](Cc1ccccc1)C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m0/s1
Topological polar surface area: 66.2
XLogP: -0.9
The molecule is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
IUPAC name: (3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
SMILES: C[C@]1(CCCCCCCCCCCCc2ccccc2)C[C@]2(C)OC(=O)C[C@@H]2O1
SELFIES: [C][C@][Branch2][Ring1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][O][Ring2][Ring1][N]
InChI: InChI=1S/C26H40O3/c1-25(21-26(2)23(28-25)20-24(27)29-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23H,3-10,12,15-16,19-21H2,1-2H3/t23-,25-,26-/m0/s1
Topological polar surface area: 35.5
XLogP: 7.9
The molecule is an oxo fatty acid that is the 3-oxo derivative of decanoic acid. It derives from a decanoic acid. It is a conjugate acid of a 3-oxodecanoate.
IUPAC name: 3-oxodecanoic acid
SMILES: CCCCCCCC(=O)CC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)
Topological polar surface area: 54.4
XLogP: 2.6
The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(23Z,26Z,29Z,32Z,35Z)-3-oxooctatriaconta-23,26,29,32,35-pentaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=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][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C59H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4,7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1
Topological polar surface area: 417.0
XLogP: 8.4
The molecule is an aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 1-naphthol. It is a substrate for phosphatase.
IUPAC name: naphthalen-1-yl dihydrogen phosphate
SMILES: O=P(O)(O)Oc1cccc2ccccc12
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)
Topological polar surface area: 66.8
XLogP: 2.0
The molecule is an anthracenetriol having the three hydroxy substituents at the 1-, 2- and 10-positions. It has a role as an allergen.
IUPAC name: anthracene-1,2,10-triol
SMILES: Oc1ccc2c(O)c3ccccc3cc2c1O
SELFIES: [O][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][O][=C][Ring1][#C][O]
InChI: InChI=1S/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H
Topological polar surface area: 60.7
XLogP: 3.4
The molecule is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and the hydroxy group of ethanol. It has a role as a plant metabolite. It is a long-chain fatty acid ethyl ester and an octadecanoate ester.
IUPAC name: ethyl octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
Topological polar surface area: 26.3
XLogP: 8.9
The molecule is an N-acylglycinate that is the conjugate base of N-hexadecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexadecanoylglycine.
IUPAC name: 2-(hexadecanoylamino)acetate
SMILES: CCCCCCCCCCCCCCCC([O-])=NCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)/p-1
Topological polar surface area: 69.2
XLogP: 7.1
The molecule is a tetracyclic diterpenoid that is 10-deacetylbaccatin III having O-methyl groups attached at positions 7 and 10 as well as an O-(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl group attached at position 13. Acts as a microtubule inhibitor, binds tubulin and promotes microtubule assembly and simultaneously inhibits disassembly. It has a role as an antineoplastic agent and a microtubule-stabilising agent. It derives from a 10-deacetylbaccatin III.
IUPAC name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES: CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
SELFIES: [C][O][C@H1][C][=Branch1][C][=O][C@][Branch1][C][C][C@@H1][Branch1][Ring1][O][C][C][C@H1][O][C][C@@][Ring1][Ring2][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring1][#C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][Branch2][Ring2][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Branch1][#Branch1][C][Ring2][Ring1][N][Branch1][C][C][C]
InChI: InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1
Topological polar surface area: 202.0
XLogP: 2.7
The molecule is any member of large group of hapalindole-type alkaloids that are bioactive metabolites of the Subsection V (formerly order Stigonematales)in the phylum Cyanobacteria which have either a tetracyclic structure based on 10-isocyano-6,6,9-trimethyl-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole, or a tricyclic structure resulting from the cleavage of the bond linking the indole ring to the dimethyl-substituted carbon. It has a role as a bacterial metabolite.
IUPAC name: 3-(3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-ylcyclohexyl)-1H-indole;4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene
SMILES: [C-]#[N+]C1C(c2c[nH]c3ccccc23)C(C(=C)C)CCC1(C)C=C.[C-]#[N+]C1C2c3c[nH]c4cccc(c34)C(C)(C)C2CCC1(C)C=C
SELFIES: [C-1][#N+1][C][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=C][C][C][C][C][Ring2][Ring1][C][Branch1][C][C][C][=C].[C-1][#N+1][C][C][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][=C][C][C][C][Ring2][Ring1][C][Branch1][C][C][C][=C]
InChI: InChI=1S/2C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3;1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3;6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3
Topological polar surface area: 40.3
The molecule is a sesquiterpenoid that is (S)-beta-macrocarpene in which a hydrogen of the methyl group that is attached to a double bond has been replaced by a hydroxy group. The first step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a primary allylic alcohol and a sesquiterpenoid. It derives from a (S)-beta-macrocarpene.
IUPAC name: [(4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexen-1-yl]methanol
SMILES: CC1(C)CCC=C([C@@H]2CC=C(CO)CC2)C1
SELFIES: [C][C][Branch1][C][C][C][C][C][=C][Branch1][=N][C@@H1][C][C][=C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][C][Ring1][#C]
InChI: InChI=1S/C15H24O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,13,16H,3,6-11H2,1-2H3/t13-/m1/s1
Topological polar surface area: 20.2
XLogP: 3.1
The molecule is the conjugate base of oxaluric acid; major species at pH 7.3. It is a conjugate base of an oxaluric acid.
IUPAC name: 2-(carbamoylamino)-2-oxoacetate
SMILES: N=C(O)N=C([O-])C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][=C][Branch1][C][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1
Topological polar surface area: 112.0
XLogP: -0.1
The molecule is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a stilbenoid, a polyphenol and a member of 1-benzofurans.
IUPAC name: 5-[(2S,3R,4S,5S)-4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol
SMILES: Oc1ccc([C@H]2O[C@H](c3ccc(O)cc3)[C@@H](c3cc(O)cc(O)c3)[C@H]2c2cc3c(cc2O)O[C@@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][=Branch1][P][C@H1][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Ring1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Branch1][Ring1]
InChI: InChI=1S/C42H34O10/c43-26-7-1-21(2-8-26)40-37(24-13-29(46)17-30(47)14-24)34-19-33(35(50)20-36(34)51-40)39-38(25-15-31(48)18-32(49)16-25)41(22-3-9-27(44)10-4-22)52-42(39)23-5-11-28(45)12-6-23/h1-20,37-50H/t37-,38+,39-,40+,41-,42-/m1/s1
Topological polar surface area: 180.0
XLogP: 6.6
The molecule is a member of the class of hydroxyanthraquinones that is 1,3-dihydroxyanthraquinone carrying additional sulfo and amino substituents at positions 2 and 4 respectively. The sodium salt is the histological dye 'nuclear fast red' It has a role as a fluorochrome and a histological dye. It is an arenesulfonic acid, a primary arylamine and a dihydroxyanthraquinone. It is a conjugate acid of a nuclear fast red(1-).
IUPAC name: 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
SMILES: Nc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)c1ccccc1C2=O
SELFIES: [N][C][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][C][O][C][=C][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O]
InChI: InChI=1S/C14H9NO7S/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16/h1-4,18-19H,15H2,(H,20,21,22)
Topological polar surface area: 163.0
XLogP: 1.9
The molecule is a branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)OC(O)[C@@H]3N=C(C)O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Branch1][P][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][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][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23-,24+,25?,26+,27-,28-/m0/s1
Topological polar surface area: 345.0
XLogP: -6.9
The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a 6-carboxy-1-phenylhex-1-en-1-yl group at position 6. It has been isolated as a racemate from the bark of Cryptocarya chartacea. It has a role as a plant metabolite. It is a dihydroxyflavanone and a monocarboxylic acid.
IUPAC name: (E)-7-(5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)-7-phenylhept-5-enoic acid
SMILES: O=C(O)CCC/C=C/C(c1ccccc1)c1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2
SELFIES: [O][=C][Branch1][C][O][C][C][C][/C][=C][/C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C]
InChI: InChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-12-6-2-7-13-19)28(33)26(21)20(18-10-4-1-5-11-18)14-8-3-9-15-25(31)32/h1-2,4-8,10-14,17,20,23,29,33H,3,9,15-16H2,(H,31,32)/b14-8+
Topological polar surface area: 104.0
XLogP: 5.3
The molecule is a member of the class of imidazoles that comprises 2-(2,4-dichlorophenyl)ethylimidazole carrying an additional (2-chloro-3-thienyl)methoxy substituent at position 2. It is an ether, a member of imidazoles, a member of thiophenes and a dichlorobenzene.
IUPAC name: 1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
SMILES: Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][C][=C][S][C][=Ring1][Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2
Topological polar surface area: 55.3
XLogP: 5.3