BASF-AI/PubChemSMILESCanonDescPC · Datasets at Hugging Face

description stringlengths 21 773	canonical_smiles stringlengths 19 42	labels int64 0 1
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3,5-dichlorobiphenyl is a dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 5 has been replaced by a phenyl group.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

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