BASF-AI/PubChemSMILESCanonDescBM · Datasets at Hugging Face

description stringlengths 17 1.11k	canonical_smiles stringlengths 1 253
Halfordinol is an oxazole.	C1=CC(=CN=C1)C2=NC=C(O2)C3=CC=C(C=C3)O
Isoficine is a dihydroxyflavone and a N-alkylpyrrolidine.	CN1CCCC1C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=CC=C4)O
Phyllospadine is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 6 and a 1-methylpyrrolidin-2-yl group at position 8. It has a role as a plant metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a member of pyrrolidines and an alkaloid.	CN1CCCC1C2=C3C(=C(C(=C2O)OC)O)C(=O)C=C(O3)C4=CC=C(C=C4)O
Pithecolobine is a lactam and an azamacrocycle.	CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1
Porritoxin is a member of methoxybenzenes.	CC1=C(C=C2C(=C1OC)COCCNC2=O)OCC=C(C)C
Withasomnine is a member of pyrazoles and a ring assembly.	C1CC2=C(C=NN2C1)C3=CC=CC=C3
Zinnimidine is a member of isoindoles.	CC1=C(C=C2C(=C1OC)CNC2=O)OCC=C(C)C
Justicidin B is a lignan.	COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3
Anisessine is a member of quinazolines.	CCOC(=O)C1=CC=CC=C1NC2CCN3C2=NC4=CC=CC=C4C3=O
Anisotine is a member of quinazolines.	CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC
Atalaphylline is a member of acridines. It is functionally related to an acridone.	CC(=CCC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(N2)C(=CC=C3)O)C
Cusparine is a member of quinolines.	COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4
Deoxypeganine is a member of quinazolines.	C1CC2=NC3=CC=CC=C3CN2C1
Dubinidine is an organic heterotricyclic compound, an oxacycle and an organonitrogen heterocyclic compound.	CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O
Echinorine is a member of quinolines.	C[N+]1=CC=C(C2=CC=CC=C21)OC
Evoxanthidine is a member of acridines. It is functionally related to an acridone.	COC1=C2C(=CC3=C1OCO3)NC4=CC=CC=C4C2=O
Agrimol C is a diarylheptanoid.	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O
Galipine is a member of quinolines.	COC1=C(C=C(C=C1)CCC2=C(C3=CC=CC=C3N=C2)OC)OC
2',6'-dimethoxy-4'-hydroxyacetophenone is a monohydroxyacetophenone that is acetophenone substituted by methoxy groups at positions 2' and 6' and a hydroxy group at position 4'. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of phenols and a monohydroxyacetophenone.	CC(=O)C1=C(C=C(C=C1OC)O)OC
Glycophymoline is a member of quinazolines.	COC1=NC(=NC2=CC=CC=C21)CC3=CC=CC=C3
Isodictamnine is an organic heterotricyclic compound, an oxacycle and an organonitrogen heterocyclic compound.	CN1C2=CC=CC=C2C(=O)C3=C1OC=C3
Japonine is a member of quinolines.	CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1C3=CC=CC=C3)OC
1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one is an aromatic ketone.	CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C
Lemobiline is an organic heterotricyclic compound, an oxacycle and an organonitrogen heterocyclic compound.	CC1C2=C(N(C3=CC=CC=C3C2=O)C)OC1(C)C
2-(2-methylbutanoyl)phloroglucinol is a 2-acylphloroglucinol in which the acyl group is specified as 2-methylbutanoyl.	CCC(C)C(=O)C1=C(C=C(C=C1O)O)O
Lunamarine is a member of quinolines.	CN1C(=CC(=O)C2=C1C=C(C=C2)OC)C3=CC4=C(C=C3)OCO4
Maculosine is an organic heterotricyclic compound, an oxacycle and an organonitrogen heterocyclic compound.	CC(C)(C(COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4)O)O
Melochinone is a member of quinolines.	CC1=C(C(=O)C2=C(N1)C=CC3=C2CCCC=C3C4=CC=CC=C4)OC
Swietenidin B is a member of quinolines.	COC1=C(C(=O)NC2=CC=CC=C21)OC
Cadiamine is a member of quinolizines.	C1CC(NC(=O)C1)C2CC(C3CC(CCN3C2)O)CO
Ascosalitoxin is a monoterpenoid.	CCC(C)C(=O)C(C)C1=CC(=C(C(=C1C=O)O)C)O
Bellendine is an oxacycle.	CC1=COC2=C(C1=O)C3CCC(C2)N3C
Convoline is a methoxybenzoic acid.	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3O)OC
Phyllalbine is a methoxybenzoic acid.	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC
Physoperuvine is a tropane alkaloid.	CN1C2CCCC1(CC2)O
Prostalidin A is a lignan.	COC1=C2C(=CC3=C(C4=C(C=C31)C(=O)OC4)C5=CC6=C(C=C5O)OCO6)OCO2
Azafenidin is a triazolopyridine that is 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one which is substituted at position 2 by a 2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control weeds in fruit crops such as pineapple, citrus, melons, and grapes. Not approved for use within the European Union. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a triazolopyridine, a terminal acetylenic compound and a dichlorobenzene.	C#CCOC1=C(C=C(C(=C1)N2C(=O)N3CCCCC3=N2)Cl)Cl
Bispyribac is a member of the class of benzoic acids that is benzoic acid substituted by (4,6-dimethoxypyrimidin-2-yl)oxy groups at positions 2 and 6. Its sodium salt is used as a broad spectrum post emergent herbicide for the control of grasses, sedges and broadleaf weeds in rice crops. It has a role as a herbicide. It is an aromatic ether, a member of pyrimidines, a member of benzoic acids and a monocarboxylic acid. It is a conjugate acid of a bispyribac(1-).	COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O)OC
7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane is a tertiary amine.	CN(C)C1CSSSSSC1
N-Ethyl-N-methyl-4-(trifluoromethyl)-2-(3,4-dimethoxyphenyl)benzamide is a member of biphenyls.	CCN(C)C(=O)C1=C(C=C(C=C1)C(F)(F)F)C2=CC(=C(C=C2)OC)OC
N-(methyl-1,2-thiazolin-5-ylidene)phenylacetamide is a member of 1,2-thiazoles. It is functionally related to an acetamide.	CC1=NSC(=C1Cl)N(C)C(=O)CC2=CC=C(C=C2)OC3=CC=C(C=C3)C(F)(F)F
Thenylchlor is an anilide.	CC1=C(C(=CC=C1)C)N(CC2=C(C=CS2)OC)C(=O)CCl
Chlorpromazine N-oxide is an organochlorine compound that is chlorpromazine in which the acyclic tertiary amino group has been converted into the corresponding N-oxide. It has a role as a metabolite. It is an organochlorine compound, a member of phenothiazines and a tertiary amine oxide. It is functionally related to a chlorpromazine.	C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]
SC-1271 is a member of cinnolines.	CCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O
Isoimide is an organobromine compound.	C1CCC2=C(C1)C(=NC3=CC=C(C=C3)Br)OC2=O
N-(4-bromophenyl)-3,4,5,6-tetrahydrophthalimide is a dicarboximide that is 3,4,5,6-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a p-bromophenyl group. It is a secondary amide, an organonitrogen heterocyclic compound, a member of maleimides, a member of bromobenzenes and an organic heterobicyclic compound.	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br
3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one is a thiadiazolopyridazine and an organobromine compound.	C1CCN2C(=O)SC(=NC3=CC=C(C=C3)Br)N2C1
4-Methylaminobutanal is an aldehyde. It is a conjugate base of a 4-methylammoniobutanal.	CNCCCC=O
Triazolidinonethione is a triazolopyridazine.	C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)Br
2-hydroxyhexano-6-lactone is an epsilon-lactone. It derives from a hydride of an oxepane.	C1CCOC(=O)C(C1)O
3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazine-3-thione is a thiadiazolopyridazine and an organobromine compound.	C1CCN2C(=S)SC(=NC3=CC=C(C=C3)Br)N2C1
Flumiclorac pentyl is a pyrroline.	CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl
O-ethyl O-(5-methyl-4-nitrophenyl) N-(1-methylpropyl)phosphoramidothioate is an organic thiophosphate, an aryl phosphate, a phosphoramidate ester and an organic phosphoramidate.	CCC(C)NP(=S)(OCC)OC1=CC(=C(C=C1)[N+](=O)[O-])C
MK-129 is a pyrroline.	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl
Brassicanal A is a member of indoles.	CSC1=C(C2=CC=CC=C2N1)C=O
MC-3761 is a nitrobenzoic acid.	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)Cl)[N+](=O)[O-]
MC-5127 is a nitrobenzoic acid.	CCOC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]
THTA is a member of tetrahydrothiophenes.	C1CC(SC1)CC(=O)O
THTC is a member of tetrahydrothiophenes.	C1CC(SC1)C(=O)O
2-N-Dodecyltetrahydrothiophene is a member of tetrahydrothiophenes.	CCCCCCCCCCCCC1CCCS1
5-methyl-3-isoxazolyl sulfate is a heterocyclyl sulfate that is 1,2-oxazol-3-yl hydrogen sulfate substituted by a methyl group at position 5. It is a heterocyclyl sulfate and a member of isoxazoles.	CC1=CC(=NO1)OS(=O)(=O)O
2,3-Dihydroxybutanamide is a monosaccharide.	CC(C(C(=O)N)O)O
HBA is a fatty amide.	CC(CC(=O)N)O
5-N-Methyloxaluric acid is a N-acylurea and a monocarboxylic acid.	CNC(=O)NC(=O)C(=O)O
N-(2-methoxyphenyl)-N'-(2-naphthyl)urea is a member of the class of phenylureas that is N-(2-methoxyphenyl)urea in which one of the two protons on the free NH2 function has been replaced by a 2-naphthyl group. It is a member of naphthalenes, a member of phenylureas and a monomethoxybenzene.	COC1=CC=CC=C1NC(=O)NC2=CC3=CC=CC=C3C=C2
Imazalil nitrate is a conazole fungicide and an imidazole fungicide.	C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl.[N+](=O)(O)[O-]
3-Chlorosalicylanilide is a member of benzamides.	C1=CC=C(C=C1)NC(=O)C2=C(C(=CC=C2)Cl)O
N-Acetyl-leu-leu-leu-leu-tyr-amide is a peptide.	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C
N-Acetyl-leu-leu-leu-tyr-amide is a peptide.	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C
N-Acetyl-leu-leu-tyr-amide is a peptide.	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C
N-Formyl-norleucyl-leucyl-phenylalanyl-methylester is a peptide.	CCCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC=O
6-(3,3-dimethylallyl)chrysin is a dihydroxyflavone that is chrysin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a dihydroxyflavone. It is functionally related to a chrysin.	CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O)C
2-Pyridyl hydroxymethane sulfonic acid is an aromatic ether.	C1=CC=NC(=C1)OCS(=O)(=O)O
N-Acetyl-leu-leu-tyr is a peptide.	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C
N-Acetyl-leucyl-leucine is a peptide.	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C
Mersalyl acid is a monocarboxylic acid.	COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O
5,6-Dichloro-1,3-cyclohexadiene is an organochlorine compound and a cyclohexadiene.	C1=CC(C(C=C1)Cl)Cl
1-hydroxy-2-naphthaldehyde is a member of the class of naphthaldehydes that is naphthalene-2-carbaldehyde substituted by a hydroxy group at position 1. It is a member of naphthols and a member of naphthaldehydes.	C1=CC=C2C(=C1)C=CC(=C2O)C=O
3,5-dihydroxyanthranilic acid is a dihydroxybenzoic acid that is 3,5-dihydroxybenzoic acid substituted by an amino group at position 2. It is a dihydroxybenzoic acid and a substituted aniline. It is functionally related to an anthranilic acid.	C1=C(C=C(C(=C1C(=O)O)N)O)O
5-Methoxy-3-hydroxyanthranilate is a methoxybenzoic acid.	COC1=CC(=C(C(=C1)O)N)C(=O)O
N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate is a methoxybenzoic acid.	CC(=O)C(=O)NC1=C(C=C(C=C1O)OC)C(=O)O
MEGA is a member of benzamides.	CCNCC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2C)C
GA is a member of benzamides.	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)NC(=O)CN
NAC is a member of benzamides.	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)NC(=O)C
NOPM is a monocarboxylic acid.	CC(C(=O)OC)OC1=CC2=CC=CC=C2C=C1
2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid is a member of the class of triazoles that is 2,4-dihydro-3H-1,2,4-triazol-3-one which is substituted at positions 2, 4, and 5 by 5-(2-carboxy-2-chloroethyl)-4-chloro-2-fluorophenyl, difluoromethyl, and methyl groups, respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of monofluorobenzenes and a monocarboxylic acid.	CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)CC(C(=O)O)Cl)Cl)F
2-oxopropyl-CoM is the S-(2-oxopropyl) derivative of coenzyme M. It is a conjugate acid of a 2-oxopropyl-CoM(1-).	CC(=O)CSCCS(=O)(=O)O
1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol is a member of carbazoles.	CC1=CC(=NN1CC(CN2C3=CC=CC=C3C4=CC=CC=C42)O)C
2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)-acetamide is an anilide.	CC1=CC(=CC(=C1Cl)C)OCC(=O)NC2=CC3=NN(N=C3C=C2)C4=CC=CC=C4
1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline is a ring assembly and a member of pyrazoles.	COC1=C(C=C2C(=C1)C=NC3=C2C(=NN3C4=CC=CC=C4)CC5=CC=CC=C5)OC
N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide is an anilide.	CC1=CC=C(C=C1)OCC(=O)NC2=CC(=C(C=C2)O)C3=NC4=CC=CC=C4O3
8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene is a member of imidazoles.	C=CCN1C2=CC=CC=C2N3C1=NC(=C3)C4=CC=CC=C4
3-(4-chlorobenzyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole is a 1,2,4-oxadiazole and a member of monochlorobenzenes.	COC1=CC=CC=C1C2=NC(=NO2)CC3=CC=C(C=C3)Cl
2-phenethylsulfanyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ylamine is a benzothienopyrimidine.	C1CCC2=C(C1)C3=C(N=C(N=C3S2)SCCC4=CC=CC=C4)N
(5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethylester is an ethyl ester and an organic heteropentacyclic compound.	CCOC(=O)CN1C2=CC=CC=C2C3=NC4=CC5=CC=CC=C5C=C4N=C31
2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol is a member of the class of triazoles that is 1-phenyl-1H-1,2,4-triazole substituted by 2-hydroxyphenyl groups at positions 3 and 5. It is a member of triazoles and a member of phenols. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole.	C1=CC=C(C=C1)N2C(=NC(=N2)C3=CC=CC=C3O)C4=CC=CC=C4O
2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole is a 1,3,4-oxadiazole substituted by a 2-chlorophenyl group at position 2 and a 5-methyl-2-thienyl group at position 5. It is a member of thiophenes, a member of 1,3,4-oxadiazoles and a member of monochlorobenzenes.	CC1=CC=C(S1)C2=NN=C(O2)C3=CC=CC=C3Cl
2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole is a member of imidazoles.	CC1=CC=C(C=C1)C2=CN3C4=C(CCCC4)SC3=N2
6,8-di-(3,3-dimethylallyl)chrysin is a dihydroxyflavone that is chrysin substituted by prenyl groups at positions 6 and 8 respectively. It is a 7-hydroxyflavonol and a dihydroxyflavone. It is functionally related to a chrysin.	CC(=CCC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)CC=C(C)C)O)C
2-Chlorophenylhydrazine hydrochloride is an organic molecular entity.	C1=CC=C(C(=C1)NN)Cl.Cl

Halfordinol is an oxazole.

C1=CC(=CN=C1)C2=NC=C(O2)C3=CC=C(C=C3)O

Isoficine is a dihydroxyflavone and a N-alkylpyrrolidine.

CN1CCCC1C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=CC=C4)O

Phyllospadine is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 6 and a 1-methylpyrrolidin-2-yl group at position 8. It has a role as a plant metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a member of pyrrolidines and an alkaloid.

CN1CCCC1C2=C3C(=C(C(=C2O)OC)O)C(=O)C=C(O3)C4=CC=C(C=C4)O

Pithecolobine is a lactam and an azamacrocycle.

CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1

Porritoxin is a member of methoxybenzenes.

CC1=C(C=C2C(=C1OC)COCCNC2=O)OCC=C(C)C

Withasomnine is a member of pyrazoles and a ring assembly.

C1CC2=C(C=NN2C1)C3=CC=CC=C3

Zinnimidine is a member of isoindoles.

CC1=C(C=C2C(=C1OC)CNC2=O)OCC=C(C)C

Justicidin B is a lignan.

COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3

Anisessine is a member of quinazolines.

CCOC(=O)C1=CC=CC=C1NC2CCN3C2=NC4=CC=CC=C4C3=O

Anisotine is a member of quinazolines.

CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC

Atalaphylline is a member of acridines. It is functionally related to an acridone.

CC(=CCC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(N2)C(=CC=C3)O)C

Cusparine is a member of quinolines.

COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4

Deoxypeganine is a member of quinazolines.

C1CC2=NC3=CC=CC=C3CN2C1

Dubinidine is an organic heterotricyclic compound, an oxacycle and an organonitrogen heterocyclic compound.

CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O

Echinorine is a member of quinolines.

C[N+]1=CC=C(C2=CC=CC=C21)OC

Evoxanthidine is a member of acridines. It is functionally related to an acridone.

COC1=C2C(=CC3=C1OCO3)NC4=CC=CC=C4C2=O

Agrimol C is a diarylheptanoid.

CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O

Galipine is a member of quinolines.

COC1=C(C=C(C=C1)CCC2=C(C3=CC=CC=C3N=C2)OC)OC

2',6'-dimethoxy-4'-hydroxyacetophenone is a monohydroxyacetophenone that is acetophenone substituted by methoxy groups at positions 2' and 6' and a hydroxy group at position 4'. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of phenols and a monohydroxyacetophenone.

CC(=O)C1=C(C=C(C=C1OC)O)OC

Glycophymoline is a member of quinazolines.

COC1=NC(=NC2=CC=CC=C21)CC3=CC=CC=C3

Isodictamnine is an organic heterotricyclic compound, an oxacycle and an organonitrogen heterocyclic compound.

CN1C2=CC=CC=C2C(=O)C3=C1OC=C3

Japonine is a member of quinolines.

CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1C3=CC=CC=C3)OC

1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one is an aromatic ketone.

CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C

Lemobiline is an organic heterotricyclic compound, an oxacycle and an organonitrogen heterocyclic compound.

CC1C2=C(N(C3=CC=CC=C3C2=O)C)OC1(C)C

2-(2-methylbutanoyl)phloroglucinol is a 2-acylphloroglucinol in which the acyl group is specified as 2-methylbutanoyl.

CCC(C)C(=O)C1=C(C=C(C=C1O)O)O

Lunamarine is a member of quinolines.

CN1C(=CC(=O)C2=C1C=C(C=C2)OC)C3=CC4=C(C=C3)OCO4

Maculosine is an organic heterotricyclic compound, an oxacycle and an organonitrogen heterocyclic compound.

CC(C)(C(COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4)O)O

Melochinone is a member of quinolines.

CC1=C(C(=O)C2=C(N1)C=CC3=C2CCCC=C3C4=CC=CC=C4)OC

Swietenidin B is a member of quinolines.

COC1=C(C(=O)NC2=CC=CC=C21)OC

Cadiamine is a member of quinolizines.

C1CC(NC(=O)C1)C2CC(C3CC(CCN3C2)O)CO

Ascosalitoxin is a monoterpenoid.

CCC(C)C(=O)C(C)C1=CC(=C(C(=C1C=O)O)C)O

Bellendine is an oxacycle.

CC1=COC2=C(C1=O)C3CCC(C2)N3C

Convoline is a methoxybenzoic acid.

COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3O)OC

Phyllalbine is a methoxybenzoic acid.

CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC

Physoperuvine is a tropane alkaloid.

CN1C2CCCC1(CC2)O

Prostalidin A is a lignan.

COC1=C2C(=CC3=C(C4=C(C=C31)C(=O)OC4)C5=CC6=C(C=C5O)OCO6)OCO2

Azafenidin is a triazolopyridine that is 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one which is substituted at position 2 by a 2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control weeds in fruit crops such as pineapple, citrus, melons, and grapes. Not approved for use within the European Union. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a triazolopyridine, a terminal acetylenic compound and a dichlorobenzene.

C#CCOC1=C(C=C(C(=C1)N2C(=O)N3CCCCC3=N2)Cl)Cl

Bispyribac is a member of the class of benzoic acids that is benzoic acid substituted by (4,6-dimethoxypyrimidin-2-yl)oxy groups at positions 2 and 6. Its sodium salt is used as a broad spectrum post emergent herbicide for the control of grasses, sedges and broadleaf weeds in rice crops. It has a role as a herbicide. It is an aromatic ether, a member of pyrimidines, a member of benzoic acids and a monocarboxylic acid. It is a conjugate acid of a bispyribac(1-).

COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O)OC

7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane is a tertiary amine.

CN(C)C1CSSSSSC1

N-Ethyl-N-methyl-4-(trifluoromethyl)-2-(3,4-dimethoxyphenyl)benzamide is a member of biphenyls.

CCN(C)C(=O)C1=C(C=C(C=C1)C(F)(F)F)C2=CC(=C(C=C2)OC)OC

N-(methyl-1,2-thiazolin-5-ylidene)phenylacetamide is a member of 1,2-thiazoles. It is functionally related to an acetamide.

CC1=NSC(=C1Cl)N(C)C(=O)CC2=CC=C(C=C2)OC3=CC=C(C=C3)C(F)(F)F

Thenylchlor is an anilide.

CC1=C(C(=CC=C1)C)N(CC2=C(C=CS2)OC)C(=O)CCl

Chlorpromazine N-oxide is an organochlorine compound that is chlorpromazine in which the acyclic tertiary amino group has been converted into the corresponding N-oxide. It has a role as a metabolite. It is an organochlorine compound, a member of phenothiazines and a tertiary amine oxide. It is functionally related to a chlorpromazine.

C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]

SC-1271 is a member of cinnolines.

CCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O

Isoimide is an organobromine compound.

C1CCC2=C(C1)C(=NC3=CC=C(C=C3)Br)OC2=O

N-(4-bromophenyl)-3,4,5,6-tetrahydrophthalimide is a dicarboximide that is 3,4,5,6-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a p-bromophenyl group. It is a secondary amide, an organonitrogen heterocyclic compound, a member of maleimides, a member of bromobenzenes and an organic heterobicyclic compound.

C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br

3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one is a thiadiazolopyridazine and an organobromine compound.

C1CCN2C(=O)SC(=NC3=CC=C(C=C3)Br)N2C1

4-Methylaminobutanal is an aldehyde. It is a conjugate base of a 4-methylammoniobutanal.

CNCCCC=O

Triazolidinonethione is a triazolopyridazine.

C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)Br

2-hydroxyhexano-6-lactone is an epsilon-lactone. It derives from a hydride of an oxepane.

C1CCOC(=O)C(C1)O

3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazine-3-thione is a thiadiazolopyridazine and an organobromine compound.

C1CCN2C(=S)SC(=NC3=CC=C(C=C3)Br)N2C1

Flumiclorac pentyl is a pyrroline.

CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl

O-ethyl O-(5-methyl-4-nitrophenyl) N-(1-methylpropyl)phosphoramidothioate is an organic thiophosphate, an aryl phosphate, a phosphoramidate ester and an organic phosphoramidate.

CCC(C)NP(=S)(OCC)OC1=CC(=C(C=C1)[N+](=O)[O-])C

MK-129 is a pyrroline.

C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl

Brassicanal A is a member of indoles.

CSC1=C(C2=CC=CC=C2N1)C=O

MC-3761 is a nitrobenzoic acid.

COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)Cl)[N+](=O)[O-]

MC-5127 is a nitrobenzoic acid.

CCOC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]

THTA is a member of tetrahydrothiophenes.

C1CC(SC1)CC(=O)O

THTC is a member of tetrahydrothiophenes.

C1CC(SC1)C(=O)O

2-N-Dodecyltetrahydrothiophene is a member of tetrahydrothiophenes.

CCCCCCCCCCCCC1CCCS1

5-methyl-3-isoxazolyl sulfate is a heterocyclyl sulfate that is 1,2-oxazol-3-yl hydrogen sulfate substituted by a methyl group at position 5. It is a heterocyclyl sulfate and a member of isoxazoles.

CC1=CC(=NO1)OS(=O)(=O)O

2,3-Dihydroxybutanamide is a monosaccharide.

CC(C(C(=O)N)O)O

HBA is a fatty amide.

CC(CC(=O)N)O

5-N-Methyloxaluric acid is a N-acylurea and a monocarboxylic acid.

CNC(=O)NC(=O)C(=O)O

N-(2-methoxyphenyl)-N'-(2-naphthyl)urea is a member of the class of phenylureas that is N-(2-methoxyphenyl)urea in which one of the two protons on the free NH2 function has been replaced by a 2-naphthyl group. It is a member of naphthalenes, a member of phenylureas and a monomethoxybenzene.

COC1=CC=CC=C1NC(=O)NC2=CC3=CC=CC=C3C=C2

Imazalil nitrate is a conazole fungicide and an imidazole fungicide.

C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl.[N+](=O)(O)[O-]

3-Chlorosalicylanilide is a member of benzamides.

C1=CC=C(C=C1)NC(=O)C2=C(C(=CC=C2)Cl)O

N-Acetyl-leu-leu-leu-leu-tyr-amide is a peptide.

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C

N-Acetyl-leu-leu-leu-tyr-amide is a peptide.

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C

N-Acetyl-leu-leu-tyr-amide is a peptide.

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C

N-Formyl-norleucyl-leucyl-phenylalanyl-methylester is a peptide.

CCCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC=O

6-(3,3-dimethylallyl)chrysin is a dihydroxyflavone that is chrysin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a dihydroxyflavone. It is functionally related to a chrysin.

CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O)C

2-Pyridyl hydroxymethane sulfonic acid is an aromatic ether.

C1=CC=NC(=C1)OCS(=O)(=O)O

N-Acetyl-leu-leu-tyr is a peptide.

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C

N-Acetyl-leucyl-leucine is a peptide.

CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C

Mersalyl acid is a monocarboxylic acid.

COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O

5,6-Dichloro-1,3-cyclohexadiene is an organochlorine compound and a cyclohexadiene.

C1=CC(C(C=C1)Cl)Cl

1-hydroxy-2-naphthaldehyde is a member of the class of naphthaldehydes that is naphthalene-2-carbaldehyde substituted by a hydroxy group at position 1. It is a member of naphthols and a member of naphthaldehydes.

C1=CC=C2C(=C1)C=CC(=C2O)C=O

3,5-dihydroxyanthranilic acid is a dihydroxybenzoic acid that is 3,5-dihydroxybenzoic acid substituted by an amino group at position 2. It is a dihydroxybenzoic acid and a substituted aniline. It is functionally related to an anthranilic acid.

C1=C(C=C(C(=C1C(=O)O)N)O)O

5-Methoxy-3-hydroxyanthranilate is a methoxybenzoic acid.

COC1=CC(=C(C(=C1)O)N)C(=O)O

N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate is a methoxybenzoic acid.

CC(=O)C(=O)NC1=C(C=C(C=C1O)OC)C(=O)O

MEGA is a member of benzamides.

CCNCC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2C)C

GA is a member of benzamides.

CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)NC(=O)CN

NAC is a member of benzamides.

CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)NC(=O)C

NOPM is a monocarboxylic acid.

CC(C(=O)OC)OC1=CC2=CC=CC=C2C=C1

2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid is a member of the class of triazoles that is 2,4-dihydro-3H-1,2,4-triazol-3-one which is substituted at positions 2, 4, and 5 by 5-(2-carboxy-2-chloroethyl)-4-chloro-2-fluorophenyl, difluoromethyl, and methyl groups, respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of monofluorobenzenes and a monocarboxylic acid.

CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)CC(C(=O)O)Cl)Cl)F

2-oxopropyl-CoM is the S-(2-oxopropyl) derivative of coenzyme M. It is a conjugate acid of a 2-oxopropyl-CoM(1-).

CC(=O)CSCCS(=O)(=O)O

1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol is a member of carbazoles.

CC1=CC(=NN1CC(CN2C3=CC=CC=C3C4=CC=CC=C42)O)C

2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)-acetamide is an anilide.

CC1=CC(=CC(=C1Cl)C)OCC(=O)NC2=CC3=NN(N=C3C=C2)C4=CC=CC=C4

1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline is a ring assembly and a member of pyrazoles.

COC1=C(C=C2C(=C1)C=NC3=C2C(=NN3C4=CC=CC=C4)CC5=CC=CC=C5)OC

N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide is an anilide.

CC1=CC=C(C=C1)OCC(=O)NC2=CC(=C(C=C2)O)C3=NC4=CC=CC=C4O3

8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene is a member of imidazoles.

C=CCN1C2=CC=CC=C2N3C1=NC(=C3)C4=CC=CC=C4

3-(4-chlorobenzyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole is a 1,2,4-oxadiazole and a member of monochlorobenzenes.

COC1=CC=CC=C1C2=NC(=NO2)CC3=CC=C(C=C3)Cl

2-phenethylsulfanyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ylamine is a benzothienopyrimidine.

C1CCC2=C(C1)C3=C(N=C(N=C3S2)SCCC4=CC=CC=C4)N

(5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethylester is an ethyl ester and an organic heteropentacyclic compound.

CCOC(=O)CN1C2=CC=CC=C2C3=NC4=CC5=CC=CC=C5C=C4N=C31

2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol is a member of the class of triazoles that is 1-phenyl-1H-1,2,4-triazole substituted by 2-hydroxyphenyl groups at positions 3 and 5. It is a member of triazoles and a member of phenols. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole.

C1=CC=C(C=C1)N2C(=NC(=N2)C3=CC=CC=C3O)C4=CC=CC=C4O

2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole is a 1,3,4-oxadiazole substituted by a 2-chlorophenyl group at position 2 and a 5-methyl-2-thienyl group at position 5. It is a member of thiophenes, a member of 1,3,4-oxadiazoles and a member of monochlorobenzenes.

CC1=CC=C(S1)C2=NN=C(O2)C3=CC=CC=C3Cl

2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole is a member of imidazoles.

CC1=CC=C(C=C1)C2=CN3C4=C(CCCC4)SC3=N2

6,8-di-(3,3-dimethylallyl)chrysin is a dihydroxyflavone that is chrysin substituted by prenyl groups at positions 6 and 8 respectively. It is a 7-hydroxyflavonol and a dihydroxyflavone. It is functionally related to a chrysin.

CC(=CCC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)CC=C(C)C)O)C

2-Chlorophenylhydrazine hydrochloride is an organic molecular entity.

C1=CC=C(C(=C1)NN)Cl.Cl