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Butedronic acid is a 1,1-bis(phosphonic acid). | CCCOC(=O)C1=CC=C(C=C1)O | 0 |
Dimethylamphetamine is a member of amphetamines. | C=CC1=CC=C(C=C1)C2=CC=CC=C2 | 0 |
Dipropetryn is a member of 1,3,5-triazines. | CCCCCCCCCCCCCCCCCCCCC(=O)O | 0 |
Clonidine hydrochloride is a dichlorobenzene. | CC1=NC2=CC=CC=C2N=C1C | 0 |
Bornane-2,5-dione is a bornane monoterpenoid. | COC1=C(C=CC(=C1)CCO)O | 0 |
2,3,4-Trihydroxybenzoic acid is a hydroxybenzoic acid. | CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2 | 0 |
4-hydroxyphthalic acid is a hydroxybenzoic acid that is phthalic acid in which the hydrogen at position 4 is substituted by a hydroxy group. It is a member of phenols and a hydroxybenzoic acid. It is functionally related to a phthalic acid. | CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C | 0 |
Octyl palmitate is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of octan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It is functionally related to an octan-1-ol. | B1(C2=CC=CC=C2CO1)O | 0 |
2-(2-ethyl-3H-benzofuran-2-yl)-4,5-dihydro-1H-imidazole is a member of 1-benzofurans. | CCC(=O)OC1=CC=CC(=C1)O | 0 |
Tertatolol is a thiochromane. | C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O | 0 |
Carbuterol is a member of ureas. | CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2 | 0 |
3,5-dichlorobiphenyl is a dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 5 has been replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene. | CC1C(OCCN1)C2=CC=CC=C2 | 0 |
Ethyl 2-furanpropionate is a fatty acid ester. | CC1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC | 0 |
Ellipticine is a organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methyl substituents at positions 5 and 11. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, a polycyclic heteroarene and an indole alkaloid. | CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl | 0 |
Lemobiline is an organic heterotricyclic compound, an oxacycle and an organonitrogen heterocyclic compound. | CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N | 0 |
1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one is an aromatic ketone. | CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N | 0 |
2-(4-cyclohexyl-1-naphthyl)propanoic acid is a member of the class of naphthalenes that is propionic acid in which one of the alpha-hydrogens is replaced by a 4-cyclohexyl-1-naphthyl group. It is a monocarboxylic acid and a member of naphthalenes. It is functionally related to a propionic acid. | CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OC | 0 |
6-Hydroxyflavone is a hydroxyflavonoid. | C(COP(=O)(NCCCl)NCCCl)C=O | 0 |
4-Aminomethylindole is a member of indoles. | COC1=CC2=C(C=C1)C3=C(N2)C=C(C(=C3)C=O)O | 0 |
7-Hydroxy-2-acetamidofluorene is a member of fluorenes. | CC(=O)ONC1=CC=C(C=C1)C2=CC=CC=C2 | 0 |
Procarbazine hydrochloride is a hydrochloride obtained by combining procarbazine with one equivalent of hydrochloric acid. An antineoplastic chemotherapy drug used for treatment of Hodgkin's lymphoma. Metabolism yields azo-procarbazine and hydrogen peroxide, which results in the breaking of DNA strands. It has a role as an antineoplastic agent. It contains a procarbazine(1+). | COC1=C2C(=CC3=C1OCO3)OC(=CC2=O)C4=CC=CC=C4 | 0 |
N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine is an aromatic amine. | CC(=C)C#CC1=C(C=CC(=C1)O)O | 0 |
Benzenediazonium is the aromatic diazonium ion formed from diazotisation of aniline. It has a role as a hapten. | CN1C2=C(C=CC(=C2)Cl)C3=C1C=NC=C3 | 0 |
Cuprizon is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid. | CN1C2=C(C=CC(=C2Cl)Cl)C3=C1C(=O)NC=C3 | 0 |
4-Phenyl-2-butyl acetate is a member of benzenes. | CCCCOC(=O)CC(C1=CC=CC=C1)N2CCCCC2 | 0 |
5-Phenyl-1-pentanol is an aliphatic alcohol. | CC1=CC2=C(C=C1)C(=CN2)CCN | 0 |
5-nitro-o-toluidine is a C-nitro compound in which the nitro compound is meta to the amino group and para to the methyl group of o-toluidine. It is functionally related to an o-toluidine. | CC1NC(C(S1)(C)C)C(=O)O | 0 |
2-methoxy-5-nitroaniline is a member of 4-nitroanisoles and a substituted aniline. | CC(C)CCCC(C)CCCC(C)CCCC(C)C(C(=O)O)O | 0 |
1,3-Diisopropylbenzene is an alkylbenzene. | C1=CC(=C(C=C1S(=O)(=O)O)O)O | 0 |
Meturedepa is a phosphoramide. | C(C(=O)O)N=C(N)NP(=O)(O)O | 0 |
Metaxalone is an aromatic ether. | C[N+](C)(C)CC(=O)C1=CC(=C(C=C1)O)O | 0 |
2-methyl-4-amino-6-methoxy-s-triazine is a monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a monoamino-1,3,5-triazine and an aromatic ether. | CC(=C)C1=CC(=O)C(=CC=C1)O | 0 |
Methylchromone is a member of chromones. | C1CCN(CC1)C(=O)C2=CC=CC=C2 | 0 |
Licarbazepine is a dibenzoazepine that is 5H-dibenzo[b,f]azepine, reduced across the C-10,11 positions and carrying a carbamoyl substituent at the azepine nitrogen and a hydroxy function at C-10. A voltage-gated sodium channel blocker with anticonvulsant and mood-stabilizing effects, it is related to oxcarbazepine and is an active metabolite of oxcarbazepine. It has a role as a sodium channel blocker, an anticonvulsant and a drug allergen. It is a carboxamide, a dibenzoazepine and a member of ureas. It is functionally related to a carbamazepine. | CCCN(CCC)C1CC2=CC=CC3=CC(=CC(=C23)C1)O | 0 |
Picilorex is a member of pyrrolidines. | C1=CC(=CC=C1N)S(=O)(=O)C2=CN=C(S2)N | 0 |
Graphisquinone is an aromatic ketone. | C(=O)(C(=O)O)C(=O)O | 0 |
(4-hydroxy-3-nitrophenyl)acetic acid is a monocarboxylic acid that is acetic acid carrying a 2-hydroxy-3-nitrophenyl substituent at C-2. It has a role as a hapten. It is a conjugate acid of a (4-hydroxy-3-nitrophenyl)acetate. | CC1=C(C2=CC=CC=C2C=N1)C#N | 0 |
2,3-difluorobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted by fluoro groups at positions 2 and 3 respectively. It is an organofluorine compound and a member of benzyl alcohols. | COC1=C(C=CC(=C1)CC(=O)O)O | 0 |
Triacontan-1-ol is an ultra-long-chain primary fatty alcohol that is triacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is a fatty alcohol 30:0 and an ultra-long-chain primary fatty alcohol. | C1=CC(=CC=C1C(=O)NN)O | 0 |
Bis-(2-chloroethyl) phosphate is a dialkyl phosphate. | COC1=C(C=C(C=C1)CCN)O | 0 |
Docosanamide is a fatty amide. | CCCCCCCCCC1=CC=C(C=C1)O | 0 |
Lithium sulfate is a metal sulfate in which the counterion is lithium and the ratio of lithium to sulfate is 2:1. It has a role as an antidepressant. It contains a lithium(1+). | C(CCC(=O)CCC(=O)O)CCC(=O)O | 0 |
3-(2,5-dimethoxyphenyl)propanoic acid is a monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogens at positions 2 and 5 of the phenyl ring are replaced by methoxy groups. It has a role as a plant metabolite. It is a monocarboxylic acid and a dimethoxybenzene. It is functionally related to a 3-phenylpropionic acid. | C1=CC=C(C=C1)C2=NO[N+](=C2C#N)[O-] | 0 |
P-Octylacetophenone is an aromatic ketone. | CC1(CCC=[N+]1[O-])C | 0 |
Iridodial is a dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 1-methyl-2-oxoethyl group at position 5. It is a dialdehyde and an iridoid monoterpenoid. | CN1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
Carbazomycin A is a member of carbazoles. | CCCN(CCC)CCC1=CC(=C(C=C1)O)O | 0 |
Mandelamide is a monocarboxylic acid amide that is phenylacetamide in which one of the benzylic hydrogens has been replaced by a hydroxy group. It is a monocarboxylic acid amide, a member of benzyl alcohols and a secondary alcohol. It is functionally related to a phenylacetic acid. | CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)O | 0 |
Methyltrioctylammonium is a quaternary ammonium ion with three octyl groups and one methyl group attached to the nitrogen. | CCC(C1=CC=CC=C1)C(=O)OCCN(CC)CC | 0 |
Sulfobutanedioic acid is a thia fatty acid. | CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1 | 0 |
Homocystine is an organic disulfide obtained by oxidative dimerisation of homocysteine. It has a role as a human metabolite. It is a tautomer of a homocystine zwitterion. | CC(NC(=O)C(CC(=O)O)N)NC(=O)N(C)C(C)(C)C | 0 |
M-Chlorobenzamide is an organohalogen compound and a carbonyl compound. | CC1=CC(=O)CC(C1=O)(C)C | 0 |
4-nitrobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group. It has a role as a xenobiotic metabolite. It is a member of benzyl alcohols and a C-nitro compound. | CCC(=O)N(C1CCN(CC1)CCC2=CC=CS2)C3=CC=CC=C3 | 0 |
Phenallymal is a member of barbiturates. | C1(C(C(C1(F)F)(F)F)(F)F)(F)F | 0 |
3-(10-methyl-9-anthryl)propanoic acid is anthracene substituted at C-9 by a propionic acid group and at C-10 by a methyl group. It is a member of anthracenes and a monocarboxylic acid. | C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2O)C(=O)O | 0 |
1-(4-Phenylpiperazino)ethan-1-one is a member of piperazines. | CC1=C(C(=CC=C1)CO)OCC(C)N | 0 |
Anhydrolycorinone is a member of phenanthridines. | CCCCCCCCCCCC[N+](C)(C)C | 0 |
(R)-Roemerine is an isoquinoline alkaloid. | CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-] | 0 |
Peroxydiphosphate is a phosphorus oxoanion. | CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-] | 0 |
Dichlozoline is a dichlorophenyl dicarboximide fungicide. | CC(CCCC(C)(C)O)CC=O | 0 |
Tetrasul is an organochlorine compound. | CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC | 0 |
3-Methyl-1-phenyl-3-pentanol is a member of benzenes. | CC1=C(C=C(C=C1)[N+](=O)[O-])CCl | 0 |
1,2,3,4-Tetrahydro-beta-carboline-1,3-dicarboxylic acid is a harmala alkaloid. | CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C | 0 |
4-(2-aminoethyl)-N,N-bis(2-chloroethyl)aniline is an organochlorine compound. | CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C | 0 |
4-amino-2-chlorobenzoic acid is 4-Aminobenzoic acid in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is an aminobenzoic acid and a member of monochlorobenzenes. | C1=CC=C(C=C1)C(Cl)(Cl)Cl | 0 |
Pentofuranose is the furanose form of any pentose. | C1=CC=C2C(=C1)C(=CN2)O | 0 |
NOPM is a monocarboxylic acid. | CCC1(C(=O)NC(=O)NC1=O)C2=CC3CCC(C3)C2 | 0 |
Hydroxypentobarbital is a pyrimidone. | CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C | 0 |
Zinnolide is a member of 2-benzofurans. | COC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1 | 0 |
4,7-dimethoxy-2,3-dimethyl-1H-indole is a methylindole. | CCCCCCCCCCC(=O)CCCCCCC(=O)O | 0 |
Gentisyl alcohol is an aromatic primary alcohol that is benzyl alcohol substituted by hydroxy groups at positions 2 and 5. It has a role as an antioxidant, an antineoplastic agent, an apoptosis inhibitor and a fungal metabolite. It is an aromatic primary alcohol and a member of phenols. It is functionally related to a benzyl alcohol and a hydroquinone. | C1CNCC2=C1C3=C(N2)C=CC(=C3)O | 0 |
Halfordinol is an oxazole. | [O-][V](=O)([O-])[O-].[Na+].[Na+].[Na+] | 0 |
Crinasiadine is a member of phenanthridines. | CC1=CN=C(C=N1)C(C)C | 0 |
Cichorine is a member of the class of isoindoles that is 6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one which is substituted at position 4, 5, and 6 by methoxy, methyl, and hydroxy groups, respectively. A secondary metabolite found in Aspergillus silvativus, Aspergillus nidulans and Alternaria cichorii, it is poisonous to Russian knapweed (Acroptilon repens). It has a role as a mycotoxin. It is a member of isoindoles and a member of phenols. | CCCCCCCC1C(O1)CC#CC#CC(C=C)OC(=O)C | 0 |
Mitotane is a diarylmethane. | C=CC1=CN=CC2=C1C(COC2=O)CO | 0 |
ML-7 is an N-sulfonyldiazepane resullting from the formal condensation of 5-iodo-1-naphthylsulfonic acid with one of the nitrogens of 1,4-diazepane. It is a selective inhibitor of myosin light chain kinase (EC 2.7.11.18). It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is an organoiodine compound and a N-sulfonyldiazepane. | C1=CC=C2C(=C1)C(=CN2)CC(=O)NCC(=O)O | 0 |
Hexadecan-5-ol is a secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 5. It has a role as an algal metabolite. It is a secondary fatty alcohol and a hexadecanol. | CCCCC1=CC2=C(C=C1)N=C(N2)NC(=O)OC | 0 |
Linalyl butyrate is a monoterpenoid. | C1COC2=CC=CC=C2OCCOCCOC3=CC=CC=C3OCCO1 | 0 |
Demethylmaprotiline is a member of anthracenes. | CCCCCCCCCCC(C)C(=O)O | 0 |
Lanthionine ketimine is a member of the class of 1,4-thiazines that is 3,6-dihydro-2H-1,4-thiazine substituted by carboxy groups at positions 3 and 5. It is a natural but non-proteogenic amino acid found in human urine and brain. It has a role as a human urinary metabolite, an anti-inflammatory agent and a neuroprotective agent. It is a 1,4-thiazine, a dicarboxylic acid and a sulfur-containing amino acid. | CC(=O)NC1=CC=C(C=C1)C(=O)CCl | 0 |
4-Hydroxymethyl-3-methoxyphenoxyacetic acid is a monocarboxylic acid. | CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O | 0 |
2-Bromo-1H-indole-3-carboxaldehyde is a member of indoles. | COC1=CC=C(C=C1)CC=C | 0 |
Diphenamid is a diarylmethane. | CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO | 0 |
8-methyl-4-oxo-3-pyrido[1,2-a]pyrimidinecarboxylic acid ethyl ester is a pyridopyrimidine. | C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O | 0 |
Trimethylphenylammonium is a quaternary ammonium ion obtained by methylation of N,N-dimethylaniline. | C1=CC(=NC=C1C(=O)O)Cl | 0 |
Paraquat is an organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions. It has a role as a herbicide and a geroprotector. It derives from a hydride of a 4,4'-bipyridine. | CC(C)(C)NCC(COC1=C2CCC(=O)NC2=C(C=C1)O)O | 0 |
N-Carbamoyl-4-chlorobenzenesulfonamide is a sulfonamide. | COC1=C(C=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3)OC | 0 |
Nonaneperoxoic acid, 1,1-dimethylethyl ester is a carbonyl compound. | CC(=C)C1CN2C(=O)CC(NC2=N1)(C)C | 0 |
O-Methyltyrosol acetate is an alcohol and a member of phenols. | CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C | 0 |
Methyl (2-hydroxyphenyl)acetate is a member of phenols. | C1C2CC3C4C1C5CC(C4)CC3C5C2 | 0 |
2,5-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 5 are substituted by chloro groups. It is a chlorobenzoic acid and a dichlorobenzene. | CCCCC(=O)C1=CC=CC=C1 | 0 |
2-(4-aminophenyl)-6-hydroxy-1-benzopyran-4-one is a member of flavones. | C1CC(=O)OC2=C1C3=CC=CC=C3C=C2 | 0 |
4-[[2-(3-Hydroxybut-1-enyl)-5-oxooxolan-3-yl]amino]benzaldehyde is a carbonyl compound. | C1CC(OC1)N2C=NC3=C(N=CN=C32)N | 0 |
2-[6-(4-chlorophenoxy)hexyl]-2-oxiranecarboxylic acid ethyl ester is an aromatic ether. | CC1=C(C(=CC(=C1Cl)O)O)Cl | 0 |
Octyltrimethylammonium ion is a quarternary ammonium cation having one octyl and three methyl substituents around the central nitrogen. | CC(C)N1CC(C2=CC(=C(C=C21)O)N=NC(=O)N)O | 0 |
Disodium selenite is an inorganic sodium salt composed of sodium and selenite ions in a 2:1 ratio. It has a role as a nutraceutical. It is a selenite salt and an inorganic sodium salt. | CC(=O)CCCCN1C=NC2=C1C(=O)N(C(=O)N2C)C | 0 |
3-(1-Pyrazolyl)-alanine is an alpha-amino acid. | COC1=C(C=CC(=C1)S(=O)(=O)O)O | 0 |
Fe(CN)2 is a nitrile. | C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl | 0 |
Skimmianine is an organonitrogen heterocyclic compound, an organic heterotricyclic compound, an oxacycle and an alkaloid antibiotic. | CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC | 0 |
Phanquone is an orthoquinone that is the 5,6-diketo derivative of 4,7-phenanthroline. It derives from a hydride of a 4,7-phenanthroline. | CC(C)OC(=O)C(=C1SC=CS1)C(=O)OC(C)C | 0 |
9H-carbazole is a carbazole. It is a tautomer of a 3H-carbazole, a 1H-carbazole, an 8aH-carbazole and a 4aH-carbazole. | C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O | 0 |
Subsets and Splits