jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O)NC(=O)C)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC(=O)C)O)O
The molecule is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->3) linkage of an alpha-D-glucosyl group to the Rha(II) residue and by addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (35% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 5a and shows the most common repeating unit. It has a role as an antigen.
SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-]
The molecule is an organosulfonate oxoanion obtained by the removal of three protons from Fast green FCF(1+). It is a conjugate base of a Fast green FCF(1+).
SMILES: C1=CC=C(C=C1)NN2C=NC(=C2N)C#N
The molecule is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by anilino and cyano groups, respectively. It is an aminoimidazole, a nitrile, a primary amino compound and a secondary amino compound.
SMILES: C[NH+]1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC
The molecule is the conjugate acid of (R)-N-methylcoclaurine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a (R)-N-methylcoclaurine.
SMILES: C1=CC(=C(C=C1/C=C/C(=O)O)OS(=O)(=O)O)O
The molecule is an aryl sulfate that is trans-caffeic acid in which the phenolic hydrogen at position 3 is replaced by a sulfo group. A metabolite from coffee. It has a role as a human xenobiotic metabolite, a human blood serum metabolite and a human urinary metabolite. It is a monohydroxycinnamic acid and an aryl sulfate. It derives from a trans-caffeic acid. It is a conjugate acid of a caffeic acid 3-sulfate(2-).
SMILES: CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1.C(C(C(=O)O)O)C(=O)O
The molecule is a malate salt resulting from the reaction of equimolar amounts of pizotifen and malic acid. A sedating antihistamine with strong serotonin antagonist and weak antimuscarinic activity, it is used for the treatment of migraine and the prevention of headache attacks during cluster periods. It has a role as a histamine antagonist, a muscarinic antagonist and a serotonergic antagonist. It contains a pizotifen(1+).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O
The molecule is an amino pentasaccharide consisting of alpha-D-galactose, beta-D-galactose N-acetyl-alpha-D-glucosamine, beta-D-galactose, and beta-D-glucose residues joined in sequence with ((1->4)-, (1->4)-, (1->3)- and (1->4)-linkages, respectively. It is a glucosamine oligosaccharide and an amino pentasaccharide.
SMILES: C=C(C(=O)[O-])OP(=O)(C(=O)[O-])[O-]
The molecule is trianion of 1-carboxyvinyl carboxyphosphonate arising from deprotonation of the carboxy and phosphonate groups; major species at pH 7.3. It is a dicarboxylic acid dianion and an organophosphonate oxoanion. It is a conjugate base of a 1-carboxyvinyl carboxyphosphonate.
SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
The molecule is oxytocin in which the hydrogen on the phenolic hydroxy group is substituted by methyl, the amino group on the cysteine residue is substituted by hydrogen, and the sulfur of the cysteine residue is replaced by a methylene group. A synthetic carba-analogue of oxytocin, it is used to control bleeding after giving birth. Like oxytocin, it causes contraction of the uterus. It has a role as an oxytocic.
SMILES: C1C/C(=C\\C(=O)C(=O)[O-])/C=CC1O
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid.
SMILES: COC1=CC=C(C=C1)[C@]23[C@H]([C@@H]([C@]([C@H]2O)(C4=C(O3)C=C(C=C4OC)OC)O)C(=O)NCCCCNC(=O)C5=CC=CC=C5)C6=CC=CC=C6
The molecule is a flavagline with a cyclopenta[bc]benzopyran skeleton isolated from the leaves of Aglaia forbesii. It exhibits antitubercular and antiviral activity. It has a role as a metabolite, an antitubercular agent and an antiviral agent. It is a member of methoxybenzenes, a member of benzamides, a bridged compound, a flavagline, a tertiary alcohol and a secondary alcohol.
SMILES: CCCCC/C=C\\C[C@H](CC/C=C/C=C\\[C@H](CCCC(=O)O)O)O
The molecule is a leukotriene obtained by formal dehydrogenation of the 10,11-double bond in leukotriene B4. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 10,11-dihydroleukotriene B4(1-).
SMILES: C1=CC(=CN=C1)C=NO
The molecule is an aldoxime obtained by the formal condensation of the aldehyde group of pyridine-3-carbaldehyde (nicotinaldehyde) with hydroxylamine. It is a member of pyridines and an aldoxime. It derives from a pyridine-3-carbaldehyde.
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CS(=O)(=O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of sulfoacetic acid. It derives from a coenzyme A and a sulfoacetic acid. It is a conjugate acid of a sulfoacetyl-CoA(5-).
SMILES: CCCOC(=O)NCCCN(C)C
The molecule is a carbamate ester that is the propyl ester of 3-(dimethylamino)propylcarbamic acid. It is a systemic fungicide, used (normally as the hydrochloride salt) for the control of soil, root and leaf diseases caused by oomycetes, particularly Phytophthora and Pythium species. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, a tertiary amino compound and a carbamate fungicide. It derives from a propan-1-ol.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCC
The molecule is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl substituent is specified as lauroyl (dodecanoyl). It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a dodecanoate ester. It is a conjugate acid of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
SMILES: C[C@H](/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O)O
The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 21R-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid.
SMILES: CC1=C(C(=C(C=C1)O)[O-])[N+](=O)[O-]
The molecule is a phenolate anion resulting from the deprotonation of the hydroxy group that is ortho to the nitro group of 4-methyl-3-nitrocatechol; the major microspecies at pH 7.3. It is a conjugate base of a 4-methyl-3-nitrocatechol.
SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O
The molecule is a secondary alcohol and a secondary amine. It has a role as an antihypertensive agent, a beta-adrenergic antagonist, an anti-arrhythmia drug and a sympatholytic agent.
SMILES: CC[C@H](C)[C@@H](C(=O)[O-])N
The molecule is the L-enantiomer of isoleucinate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an isoleucinate and a L-alpha-amino acid anion. It is a conjugate base of a L-isoleucine. It is an enantiomer of a D-isoleucinate.
SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
The molecule is a penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]formyl group. It has a role as an antibacterial drug. It is a penicillin and a dichlorobenzene. It is a conjugate acid of a dicloxacillin(1-).
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCC
The molecule is a phosphatidylcholine 33:1 in which the acyl groups specified at positions 1 and 2 are palmitoyl and (9Z)-heptadecenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a (9Z)-heptadecenoic acid.
SMILES: CC1=C2C(=C(NC2=CC=C1)C(=O)[O-])C
The molecule is a monocarboxylic acid anion that is the conjugate base of 3,4-dimethylindole-2-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3,4-dimethylindole-2-carboxylic acid.
SMILES: CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+]
The molecule is a mixture of valproic acid and its sodium salt in a 1:1 molar ratio. It is used for the management and treatment of seizure disorders, mania, and prophylactic treatment of migraine headache. It has a role as an antimanic drug, an anticonvulsant and a GABA agent. It contains a valproic acid and a sodium valproate.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z,8Z,11Z,14Z)-icosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-).
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)O)O
The molecule is a ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has a role as an antioxidant, a MALDI matrix material, a plant metabolite, an anti-inflammatory agent, an apoptosis inhibitor and a cardioprotective agent. It is a conjugate acid of a ferulate.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O)CO)O)O)CO)O)O)O
The molecule is a branched amino tetrasaccharide consisting of a linear trisaccharide derivative of alpha-L-fucose, N-acetyl-beta-D-glucosamine and (at the reducing end) alpha-D-mannose residues linked sequentially (1->4) and (1->2), to the N-acetyl-beta-D-glucosamine residue of which is also linked (1->3) a beta-D-galactose residue. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
SMILES: CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3[O-])O)O
The molecule is a monocarboxylic acid that is the conjugate base of kermesic acid, obtained from the deprotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a kermesic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)[C@H](CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)CO)O)O
The molecule is an amino tetrasaccharide and epitope consisting of L-glycero-alpha-D-manno-heptopyranose having a lactosyl moiety attached at the 3-position via an alpha-linkage and an alpha-N-acetylglucosaminyl residue at the 2-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
SMILES: C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
The molecule is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has R configuration. An acetyl-CoA carboxylase inhibitor, it is used (generally as the corresponding ethyl or tefuryl ester proherbicides) for the control of annual and perennial grass weeds in sugar beet. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid and a quinoxaline herbicide. It is an enantiomer of a (S)-quizalofop.
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)NC(=O)C)O)O)O
The molecule is a branched heptasaccharide derivative consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)-Man-alpha(1->3)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->6)-linkage. It is a heptasaccharide derivative and a high-mannose oligosaccharide.
SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].CN\\1C2=CC=CC=C2S/C1=C\\C3=CC=[N+](C4=CC=CC=C34)C
The molecule is a cyanine dye comprising the thiazole orange cation [1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium] with the p-tosylate counterion. It has a role as a fluorochrome. It contains a thiazole orange cation.
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O
The molecule is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydoxy is substituted by a 4-[2-(cyclopropylmethoxy)ethyl]phenyl group and one of the hydrogens attached to the amino group is substituted by isopropyl. It is a selective beta1-receptor blocker and is used in the treatment of glaucoma as well as hypertension, arrhythmias, and coronary heart disease. It is also used to reduce non-fatal cardiac events in patients with heart failure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent and a sympatholytic agent.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a trisaccharide that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by beta-D-glucopyranosyl and beta-D-galactopyranosyl groups, respectively. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.[Mo+4]
The molecule is an organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of bis(molybdopterin guanine dinucleotide)molybdenum. It is a conjugate base of a bis(molybdopterin guanine dinucleotide)molybdenum.
SMILES: [O-]S(=O)(=O)[O-].[Zn+2]
The molecule is a metal sulfate compound having zinc(2+) as the counterion. It has a role as a fertilizer. It is a metal sulfate and a zinc molecular entity. It contains a zinc(2+).
SMILES: CC(C)(C=C)O
The molecule is a tertiary alcohol that is 3-methylbut-1-ene carrying a hydroxy substituent at position 3. It has a role as a fragrance, a pheromone, a plant metabolite and an animal metabolite. It is a tertiary alcohol and an olefinic compound. It derives from a hydride of a 3-methylbut-1-ene.
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a UDP-sugar having D-galactose as the sugar component. It has a role as a human metabolite. It is a conjugate acid of an UDP-D-galactose(2-).
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
The molecule is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of tryptophan. It is a conjugate acid of a gamma-Glu-Trp(1-).
SMILES: COC1=C(C=CC2=C1OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
The molecule is a C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, a methoxy group at position 5 and a beta-D-glucopyranosyl residue at position 1 via a C-glycosyl linkage. It has a role as a plant metabolite. It is a member of xanthones, a C-glycosyl compound, a polyphenol and an aromatic ether.
SMILES: C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)O[C@@H]54)O)C)O)C)(C)C
The molecule is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus that exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a secondary alcohol, an organic heteropentacyclic compound and a scalarane sesterterpenoid.
SMILES: C/C=C(\\C)/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acylcarnitine compound having trans-2-methyl-2-butenoyl (tiglyl) as the acyl substituent. It has a role as a human metabolite. It derives from a tiglic acid. It is a tautomer of a 2-ethylacryloylcarnitine.
SMILES: CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O
The molecule is a coproporphyrin. It has a role as a human metabolite. It is a conjugate acid of a coproporphyrin III(4-).
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O
The molecule is a glycosylglucose consisting of galactose and glucose units linked through a 1-6 glycosidic linkage. It has a role as an Escherichia coli metabolite.
SMILES: C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC(C)(C=C)O)O)(CCCC2(C)C)C
The molecule is a labdane diterpenoid resulting from the formal allylic rearrangement of the allylic hydroxy group of peregrinol. It has a role as a plant metabolite. It is a labdane diterpenoid, a tertiary allylic alcohol and a carbobicyclic compound.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCC(=O)[O-]
The molecule is a very long-chain fatty acid anion that is the conjugate base of gondoic acid, formed by deprotonation of the carboxylic acid group. It has a role as a plant metabolite and a human metabolite. It is an unsaturated fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and an icosenoate. It is a conjugate base of an (11Z)-icos-11-enoic acid.
SMILES: CSCC(=O)[C@H]([C@@H](COP(=O)([O-])[O-])O)O
The molecule is an organophosphate oxoanion that is the dianion of 1-methylthio-D-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major microspecies at pH 7.3 It is an organophosphate oxoanion and a methyl sulfide. It derives from a D-xylulose 5-phosphate(2-).
SMILES: C1=CC(=C(C=C1OCC(=O)O)Cl)Cl
The molecule is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the hydrogens at positions 3 and 4 of the phenyl group are replaced by chlorines. It has a role as a phenoxy herbicide.
SMILES: CNC1=NC=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br
The molecule is a pyridopyrimidine that is pyrido[3,4-d]pyrimidine-4,6-diamine in which the amino groups at positions 4 and 6 are substituted by a m-bromophenyl group and a methyl group, respectively. It is a potent, cell-permeable, reversible ATP-competitive inhibitor of EGFR tyrosine kinase activity [IC50 values of 0.008, 49 and 52 nM for EGFR, ErbB2 (HER2) and Erb4 (HER4)]. It does not inhibit FGF or PDGF-mediated tyrosine phosphorylation. Induces G1 cell cycle arrest in MCF10A cells and is antiproliferative in A431 human epidermal carcinoma cells. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyridopyrimidine, a secondary amino compound, a member of bromobenzenes, a diamine and an aromatic amine.
SMILES: COC1=CC(=CC2=C1O[C@H]([C@@H]2C=O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of (-)-DCA-CL, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (-)-DCA-CL. It is an enantiomer of a (+)-DCA-CL(1-).
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a nonaprenol that is hexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol substituted by 9 methyl groups at positions 3, 7, 11, 15, 19, 23, 27, 31 and 35 (the all-trans0stereoisomer). It has a role as a plant metabolite. It is a nonaprenol and a primary alcohol.
SMILES: C[C@@H](C[C@H](C=C(C)C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by an oxo group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tirucallane triterpenoid and an ether.
SMILES: CC(=O)C=CC=C(C(=O)O)[O-]
The molecule is a 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-oxo-2,4-heptadienoic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxo-2,4-heptadienoic acid.
SMILES: C(CC(=O)[O-])C(=O)C(C(=O)[O-])Cl
The molecule is an oxo dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 2-chloro-3-oxoadipic acid. Major species at pH 7.3. It is a conjugate base of a 2-chloro-3-oxoadipic acid.
SMILES: CCC(C)C/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is an alkylglucosinolate that is the conjugate base of 2-methylbutylglucosinolic acid. It is a conjugate base of a 2-methylbutylglucosinolic acid.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])[O-])O)/C)/C)/C)/C)/C)/C)C
The molecule is an anionic phospholipid obtained by deprotonation of both phosphate OH groups of 3-heptaprenyl-sn-glycero-1-phosphate; major species at pH 7.3. It is a conjugate base of a 3-heptaprenyl-sn-glycero-1-phosphate.
SMILES: CCCCC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)OO
The molecule is a docosanoid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoate.
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
The molecule is a member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively. It has a role as an anti-allergic agent, a H1-receptor antagonist, an environmental contaminant and a xenobiotic. It is a monocarboxylic acid, a member of piperazines, a member of monochlorobenzenes and an ether.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O
The molecule is an oligosaccharide sulfate consisting of alpha-L-pyranuronosyl and 2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an oligosaccharide sulfate, an amino disaccharide and a member of acetamides.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
The molecule is a quercetin O-glucoside that is quercetin attached to beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a trypanocidal drug and a plant metabolite. It is a quercetin O-glucoside, a trihydroxyflavone and a beta-D-glucoside. It derives from an alpha-L-rhamnopyranose. It is a conjugate acid of a petiolaroside(1-).