introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-decaprenyl group at position 6. It has a role as a human metabolite. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones.
IUPAC name: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES: COC1=C(O)C(=O)C(C)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O
SELFIES: [C][O][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch2][=Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][C][Ring2][Branch1][O][=O]
InChI: InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+
Topological polar surface area: 63.6
XLogP: 19.1
The molecule is a 2,6-diaminopurine that is (1S)-cyclopent-2-en-1-ylmethanol in which the pro-R hydrogen at the 4-position is substituted by a 2-amino-6-(cyclopropylamino)-9H-purin-9-yl group. A nucleoside analogue reverse transcriptase inhibitor (NRTI) with antiretroviral activity against HIV, it is used (particularly as the sulfate) with other antiretrovirals in combination therapy of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and a drug allergen.
IUPAC name: [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
SMILES: N=c1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(NC2CC2)[nH]1
SELFIES: [N][=C][N][=C][C][Branch1][P][N][=C][N][Ring1][Branch1][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][NH1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
Topological polar surface area: 102.0
XLogP: 0.9
The molecule is an aryl sulfate that is phenyl hydrogen sulfate substituted by a (1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dien-1-yl group at position 4. An Aspergillus metabolite isolated from Aspergillus and Aspergillus fumigatus. It has a role as an Aspergillus metabolite. It is an aryl sulfate, an aromatic ether and an isocyanide.
IUPAC name: [4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate
SMILES: [C-]#[N+]C(=C\c1ccc(OC)cc1)/C(=C/c1ccc(OS(=O)(=O)O)cc1)[N+]#[C-]
SELFIES: [C-1][#N+1][C][=Branch1][=C][=C][\C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][/C][=Branch2][Ring1][Branch1][=C][/C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][N+1][#C-1]
InChI: InChI=1S/C19H14N2O5S/c1-20-18(12-14-4-8-16(25-3)9-5-14)19(21-2)13-15-6-10-17(11-7-15)26-27(22,23)24/h4-13H,3H3,(H,22,23,24)/b18-12-,19-13-
Topological polar surface area: 89.9
XLogP: 2.9
The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of a beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][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][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1
Topological polar surface area: 286.0
XLogP: 13.5
The molecule is a tetrahydrofuranone. It has a role as a mouse metabolite. It derives from an ascorbic acid. It is a conjugate acid of a dehydroascorbide(1-).
IUPAC name: 5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione
SMILES: O=C1OC(C(O)CO)C(=O)C1=O
SELFIES: [O][=C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][=Branch1][C][=O][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2
Topological polar surface area: 101.0
XLogP: -1.0
The molecule is a phosphorus oxoanion resulting from the removal of a proton from the hydroxy group of phosphinic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a phosphinic acid.
IUPAC name: phosphenous acid
SMILES: O=PO
SELFIES: [O][=P][O]
InChI: InChI=1S/HO2P/c1-3-2/h(H,1,2)
Topological polar surface area: 37.3
XLogP: -0.7
The molecule is an iron sulfide mineral with formula Fe3S4. It has a role as a catalyst. It is a sulfide mineral, a member of iron(2+) sulfides and a member of iron(3+) sulfides.
IUPAC name: iron(2+);iron(3+);tetrasulfide
SMILES: [Fe+2].[Fe+3].[Fe+3].[S-2].[S-2].[S-2].[S-2]
SELFIES: [Fe+2].[Fe+3].[Fe+3].[S-2].[S-2].[S-2].[S-2]
InChI: InChI=1S/3Fe.4S/q+2;2*+3;4*-2
Topological polar surface area: 4.0
The molecule is the 2'-deoxyribonucleoside triphosphate oxoanion that is 5-methyl-dCTP protonated to pH 7.3. It is a conjugate base of a 5-methyl-dCTP.
IUPAC name: [[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])O2)c([O-])nc1=N
SELFIES: [C][C][=C][N][Branch2][Ring2][=Branch2][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][C][Branch1][C][O-1][=N][C][Ring2][Ring1][O][=N]
InChI: InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1
Topological polar surface area: 259.0
XLogP: -5.4
The molecule is a lipopeptide that contains N-methylphenylalanine and lysine as the amino acid residues linked to a octanoyl moiety via an amide linkage (the R,R stereoisomer). It is isolated from the deep sea sponge Aaptos ciliata and exhibits antileishmanial and moderate cytotoxicity towards HeLa cells. It has a role as a metabolite, an antileishmanial agent and an antineoplastic agent. It is a member of caprolactams and a lipopeptide. It derives from an octanoic acid.
IUPAC name: N-methyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]octanamide
SMILES: CCCCCCCC(=O)N(C)[C@H](Cc1ccccc1)C(O)=N[C@@H]1CCCCN=C1O
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][C][C][C][C][N][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C24H37N3O3/c1-3-4-5-6-10-16-22(28)27(2)21(18-19-13-8-7-9-14-19)24(30)26-20-15-11-12-17-25-23(20)29/h7-9,13-14,20-21H,3-6,10-12,15-18H2,1-2H3,(H,25,29)(H,26,30)/t20-,21-/m1/s1
Topological polar surface area: 78.5
XLogP: 4.3
The molecule is an ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups. It has a role as an inhalation anaesthetic, a platelet aggregation inhibitor and a central nervous system depressant. It is an organofluorine compound and an ether. It derives from a 2-methoxypropane.
IUPAC name: 1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane
SMILES: FCOC(C(F)(F)F)C(F)(F)F
SELFIES: [F][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2
Topological polar surface area: 9.2
XLogP: 2.8
The molecule is a monocarboxylic acid that is the 4',5-dihydroxylated metabolite of diclofenac. It has a role as a drug metabolite and a drug allergen. It is a dichlorobenzene, a monocarboxylic acid, a secondary amino compound and a member of phenols. It derives from a diclofenac.
IUPAC name: 2-[2-(2,6-dichloro-4-hydroxyanilino)-5-hydroxyphenyl]acetic acid
SMILES: O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cc(O)cc1Cl
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)
Topological polar surface area: 89.8
XLogP: 3.6
The molecule is dication of glutathionylspermidine arising from deprotonation of the terminal carboxy group and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a peptide cation and an ammonium ion derivative. It is a conjugate acid of a glutathionylspermidine.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-[[2-[3-(4-azaniumylbutylazaniumyl)propylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
SMILES: [NH3+]CCCCNCCCN=C(O)CN=C(O)[C@H](CS)N=C(O)CC[C@H]([NH3+])C(=O)O
SELFIES: [NH3+1][C][C][C][C][N][C][C][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p+2/t12-,13-/m0/s1
Topological polar surface area: 200.0
XLogP: -4.4
The molecule is the methyl ester of cloransulam. An inhibitor of acetohydroxyacid synthase (AHAS), it prevents the synthesis of amino acids in plants and is used as a herbicide for the control of post-emergence control of broad-leaved weeds in soybeans. It is not approved for use within the European Area. It has a role as a herbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor and an agrochemical. It is a methyl ester, a sulfonamide, a member of monochlorobenzenes, an organofluorine compound and a member of triazolopyrimidines. It derives from a cloransulam.
IUPAC name: methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoate
SMILES: CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
SELFIES: [C][C][O][C][=N][C][Branch1][C][F][=C][C][=N][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=N][N][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring2]
InChI: InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3
Topological polar surface area: 133.0
XLogP: 3.1
The molecule is l-Norleucine substituted at C-6 with a borono group. It is an organoboron compound and a non-proteinogenic L-alpha-amino acid. It derives from a L-norleucine. It is a conjugate acid of a (S)-2-amino-6-boronohexanoate.
IUPAC name: (2S)-2-amino-6-boronohexanoic acid
SMILES: N[C@@H](CCCCB(O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][C][C][B][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1
Topological polar surface area: 104.0
The molecule is a member of the class of quinolines that is 2-methoixyquinoline carrying additional 4-chlorobenzyl and (4-carboxamidinopiperidin-1-yl)methyl substituents at positions 3 and 6 respectively. It has a role as an apoptosis inducer and an antifungal agent. It is a member of guanidines, a member of piperazines, a member of quinolines, an aromatic ether and a member of monochlorobenzenes.
IUPAC name: 4-[[3-[(4-chlorophenyl)methyl]-2-methoxyquinolin-6-yl]methyl]piperazine-1-carboximidamide
SMILES: COc1nc2ccc(CN3CCN(C(=N)N)CC3)cc2cc1Cc1ccc(Cl)cc1
SELFIES: [C][O][C][=N][C][=C][C][=C][Branch1][P][C][N][C][C][N][Branch1][=Branch1][C][=Branch1][C][=N][N][C][C][Ring1][=Branch2][C][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C23H26ClN5O/c1-30-22-19(12-16-2-5-20(24)6-3-16)14-18-13-17(4-7-21(18)27-22)15-28-8-10-29(11-9-28)23(25)26/h2-7,13-14H,8-12,15H2,1H3,(H3,25,26)
Topological polar surface area: 78.5
XLogP: 3.7
The molecule is a member of the class of furans that is furan substituted by a 2-ethoxy-1-methoxyethyl group at position 2. It has a role as a metabolite.
IUPAC name: 2-(2-ethoxy-1-methoxyethyl)furan
SMILES: CCOCC(OC)c1ccco1
SELFIES: [C][C][O][C][C][Branch1][Ring1][O][C][C][=C][C][=C][O][Ring1][Branch1]
InChI: InChI=1S/C9H14O3/c1-3-11-7-9(10-2)8-5-4-6-12-8/h4-6,9H,3,7H2,1-2H3
Topological polar surface area: 31.6
XLogP: 0.9
The molecule is a carboxylic ester that is the 2-(p-hydroxyphenyl)ethyl ester of (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid. Oleocanthal is found in olive oil but it is not clear whether the natural product is a mixture of E/Z isomers or a single isomer as the two isomers readily interconvert in solution; most pharmacological studies will have been performed using a mixture. It has a role as a plant metabolite, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antioxidant, a neuroprotective agent, an antineoplastic agent, an apoptosis inducer, a nutraceutical, a Hsp90 inhibitor, a non-steroidal anti-inflammatory drug and an anti-inflammatory agent. It is a dialdehyde, a member of phenols, a carboxylic ester and an enal. It derives from a 2-(4-hydroxyphenyl)ethanol.
IUPAC name: 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
SMILES: C/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1
SELFIES: [C][/C][=C][Branch1][Ring1][/C][=O][C@@H1][Branch1][Ring2][C][C][=O][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-/t15-/m0/s1
Topological polar surface area: 80.7
XLogP: 1.5
The molecule is a hydroxycinnamic acid that is trans-caffeic acid in which the phenolic hydroxy group at position 3 has been converted into its beta-D-glucoside. It has a role as a plant metabolite. It is a hydroxycinnamic acid, a monosaccharide derivative and a beta-D-glucoside. It derives from a trans-caffeic acid.
IUPAC name: (E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
SMILES: O=C(O)/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][C][O][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][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1
Topological polar surface area: 157.0
XLogP: -1.4
The molecule is dianion of S-succinylglutathione having anionic carboxy groups and a protonated primary amino group. It is a conjugate base of a S-succinylglutathione.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(3-carboxylatopropanoylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=N[C@@H](CSC(=O)CCC(=O)[O-])C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][Ring1][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][=C][C][S][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-2/t7-,8-/m0/s1
Topological polar surface area: 249.0
XLogP: -3.0
The molecule is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the less active S-enantiomer of benalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate and a L-alanine derivative. It is an enantiomer of a benalaxyl-M.
IUPAC name: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
SMILES: COC(=O)[C@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1
Topological polar surface area: 46.6
XLogP: 3.4
The molecule is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 3 has been replaced by a methoxy group. It is a minor alkaloid from Strychnos nux-vomica. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a strychnine.
IUPAC name: (4aR,5aS,8aR,13aS,15aS,15bR)-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILES: COc1ccc2c(c1)N1C(=O)C[C@@H]3OCC=C4CN5CC[C@]26[C@@H]5C[C@@H]4[C@@H]3[C@H]16
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@@H1][O][C][C][=C][C][N][C][C][C@][Ring1][P][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C@@H1][Ring1][=C][C@H1][Ring2][Ring1][Ring1][Ring1][=Branch1]
InChI: InChI=1S/C22H24N2O3/c1-26-13-2-3-15-16(8-13)24-19(25)10-17-20-14-9-18-22(15,21(20)24)5-6-23(18)11-12(14)4-7-27-17/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1
Topological polar surface area: 42.0
XLogP: 1.9
The molecule is a diazepinoindole that is 8-amino-4,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one which is substituted at position 2 by a 1-methylpyrazol-4-yl group and in which the amino group at position 8 has undergone condensation with the carboxy group of (2R)-2-cyclohexylglycine to give the corresponding carboxamide. It is an inhibitor of checkpoint kinase 1 (Chk 1). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is an amino acid amide, a member of pyrazoles and a diazepinoindole.
IUPAC name: (2R)-2-amino-2-cyclohexyl-N-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]acetamide
SMILES: Cn1cc(-c2[nH]c3cc(N=C(O)[C@H](N)C4CCCCC4)cc4c3c2C=NN=C4O)cn1
SELFIES: [C][N][C][=C][Branch2][Ring2][#Branch2][C][NH1][C][=C][C][Branch2][Ring1][C][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C][=N][N][=C][Ring1][#Branch1][O][C][=N][Ring2][Ring1][=C]
InChI: InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1
Topological polar surface area: 130.0
XLogP: 1.5
The molecule is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl). It derives from a tetracosanoic acid.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H93NO8/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(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43+,45-,46-,47+,48?/m0/s1
Topological polar surface area: 149.0
XLogP: 15.6
The molecule is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose 4-OH is replaced by fluorine and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](F)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)O
SELFIES: [C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][F][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch2][Ring1][Ring2][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]
InChI: InChI=1S/C21H36FNO14/c1-6-12(27)14(29)16(31)20(33-6)37-18-11(23-7(2)26)19(32-3)35-9(5-25)17(18)36-21-15(30)13(28)10(22)8(4-24)34-21/h6,8-21,24-25,27-31H,4-5H2,1-3H3,(H,23,26)/t6-,8+,9+,10-,11+,12+,13-,14+,15+,16-,17+,18+,19+,20-,21-/m0/s1
Topological polar surface area: 226.0
XLogP: -4.8
The molecule is an organic sodium salt having D-gluconate as the counterion. It has a role as a chelator. It contains a D-gluconate.
IUPAC name: sodium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILES: O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O].[Na+1]
InChI: InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
Topological polar surface area: 141.0