BASF-AI/PubChemSMILESCanonTitlePC · Datasets at Hugging Face

title stringlengths 4 112	canonical_smiles stringlengths 19 42	labels int64 0 1
4-Phenylbut-3-yn-2-one	CC(=O)C1=C(C=C(C=C1)OC)O	0
Propyl beta-carboline-3-carboxylate	CC(=CCCC(C)(C=C)O)C	0
Eperisone hydrochloride	CC1(CCCC(N1C)(C)C)C	0
5-Ethyl-5-(4-hydroxyphenyl)-3-methylimidazolidine-2,4-dione	C1=CC(=CC=C1NN=C(C#N)C#N)OC(F)(F)F	0
2-Amino-5-chlorophenol	C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N	0
Isopromethazine	C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)O	0
4-Chlorobenzenesulfonylurea	COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3	0
tert-Butyl nonaneperoxoate	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	0
N,N-Diethyldodecanamide	CCCCC(C1=CC=CC=C1)O	0
Fluoresone	C1=CC=C(C=C1)C(CCNC2=CC=NC=C2)C3=CC=CC=C3	0
2-Amino-5-benzoylbenzimidazole	C1=CC(=O)C2=C(C(=C1)S)SOC2=O	0
Cicloprolol	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC	0
5-(2-Naphthalenylmethylidene)-1,3-diazinane-2,4,6-trione	C1=CC=C2C(=C1)C=CC=C2CO	0
Dipropyl phthalate	C1C(O1)COC2=CC(=CC=C2)OCC3CO3	0
Monobutyl phthalate	CC(=O)CC(=O)NC1=CC=C(C=C1)Cl	0
3-tert-Butyladipic acid	CC(C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2)O	0
4-Hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione	C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br	0
6-Hydroxy-5a-methyl-3,9-dimethylidenedecahydronaphtho[1,2-b]furan-2(3h)-one	CCCCCCCCCCCCCCCCCCCCC(=O)OC	0
Mexiletine	C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl	0
[4-(1,2-Dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonic acid	C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)Cl	0
Mianserin	CCC(C)(C)C1=CC=C(C=C1)O	0
Hentriacontanoic acid	COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl	0
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid	C1=CC2=C(C=CC3=C2C=CC=N3)N=C1	0
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-	[O-]S(=O)(=O)[O-].[Mg+2]	0
Quinolinic acid	C=CCC#CCCCCCCCCCCCCCO	0
Retinal, 9-cis-	CCCCCCCCCCCCCCCCCCCC(=O)OCC	0
3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol	COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O	0
1,4,7,10,13,16-Hexaoxacyclooctadecane	CCCCCCCCCCCCCCCC(=O)OCCCCCC	0
Amfetaminil	C1=CC(=C(C=C1CCNC(=O)CCN)O)O	0
Phenylarsonic acid	CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC	0
Nifuroxime	C1CC(=O)N2CCC3=CC=CC1=C32	0
1-Methylhypoxanthine	CC1=C(C(=C(C2=C1NC3=CC=CC=C32)O)OC)C	0
Bis(1,3-dichloro-2-propyl) phosphate	CC(C)CC1=CC=C(C=C1)C(C)C#N	0
Pterosin N	CC1=CC(=C)CC(C1)(C)C	0
Quinol sulfate	C1=CC2=C(C=C1O)NC(=N2)C3=CSC=N3	0
Cetylpyridinium Chloride	CCCCCCOC1=CC=C(C=C1)N	0
Butaverine	COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)O)O	0
4'-Chloroacetanilide	C1=CC=C(C=C1)N=CC2=C(C=CC3=CC=CC=C32)O	0
2,5-Dimethylbenzothiazole	CC(=O)NC1(CCCC1)C(=O)O	0
Morindaparvin A	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2	0
3,5-Di-tert-butyl-4-hydroxybenzaldehyde	CCN(CC)C(C)C(=O)C1=CC=CC=C1	0
2-Acetamidobenzamide	COC1=C(C=CC(=C1)CO)O	0
N-Nitrosobis(2-oxopropyl)amine	C1=CC(=C(C=C1CC(=O)O)O)OS(=O)(=O)O	0
Mandelic Acid	CCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	0
2-Methyl-5-nitroimidazol-1-ylacetic acid	CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C	0
Chlorphentermine	CSC1=NCC2=C(S1)NC3=CC=CC=C23	0
Succinanilic acid	CC(C)C(C(=O)CC(C)CCC(=O)C1=COC=C1)O	0
2-Methylhexadecane	C1=CC=C(C=C1)NC(=O)NC2=CN=NS2	0
2,3-Dihydro-2,2-dimethyl-7-benzofuranol	CC(C(=O)NC1=CC=CC=C1)OC2=CC3=CC=CC=C3C=C2	0
Glycine, N-[(2E)-2-methyl-1-oxo-2-butenyl]-	C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)O	0
Bucumolol	CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C	0
1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one	CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C	0
S-Cysteinosuccinic acid	C1=C2C3=CC(=C(C=C3OC2=CC(=C1Cl)Cl)Cl)Cl	0
Quindoxin	COC1=CC(=C(C=C1)N)[N+](=O)[O-]	0
Vinylbital	C1=CC(=CC=C1S(=O)(=O)N)Cl	0
Tioxolone	C1=CC(=CC=C1[N+](=O)[O-])[As](=O)(O)O	0
1,2-Benzisothiazol-3(2H)-one	CC1(C2CCC(C2)C1(C)NC)C.Cl	0
Cyanophos	C=CC1=CC2=CC=CC=C2C=C1	0
Pyrimethanil	CC1CC(OC(O1)C)OC(=O)C	0
2,5-Dichloro-4'-biphenylol	CC1(SC(SC(S1)(C)C)(C)C)C	0
2,6-Di-tert-butylpyridine	CC1(CC(=O)CC(N1)(C)C)C	0
Amiloride hydrochloride dihydrate	CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]	0
Pentanochlor	CC1=CC2=C(C=CC3=CC=CC=C32)C4=CC=CC=C14	0
Pantothenamide	CCC(C)C(C)(COC(=O)N)COC(=O)N	0
Chlorine heptoxide	C[Se+](C)CCC(C(=O)O)N	0
1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone	C1=CC=C2C(=C1)C(=CC(=C2N)O)S(=O)(=O)O	0
1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone	C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC2=O	0
Deisopropylatrazine	CCCCCCCC(C(CC#CC#CC(C=C)O)O)Cl	0
Nicotine 1-N-oxide	C1=CC=C(C(=C1)C(=O)O)NC(=O)CSC(=O)N	0
Spermic acid 1	C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2O)C(=O)O	0
5-Octadecanol	CCCCSC1=CC=C(C=C1)C(C2=CC=CC=C2)SCCN(C)C	0
Triethanolamine nitrate	C1=CC=C2C(=C1)C3=CC=CC=C3C2=O	0
Citramalic acid	C1=CSC(=C2SC=CS2)S1	0
3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid	C1=CC=C(C=C1)C(=S=O)N	0
Tropolone	CC1=C(C=NC=C1)S(=O)(=O)O	0
9,10,16-Trihydroxyhexadecanoic acid	C[N+]1=CC=CC(=C1)C(=O)O.[Cl-]	0
Bicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)-	CCCC1=CC=C(C=C1)C(=O)O	0
Trifluoromethanesulfonic acid	CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC	0
1,6-Dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid	C(CCCCCC(=O)O)CCCCCO	0
1,6-Dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid	CC1=C(C(=O)C(CC1)C(C)C)O	0
Phenethyl isothiocyanate	CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)O	0
7-Carboxynalidixic acid	C1=CC2=C(C=C1C(=O)N)C(=CN2)CCN	0
Sempervirene	C1=C2C(=CC(=C1Cl)Cl)NC(=O)C(=O)N2	0
2,4,5-Trichlorophenol	C1=CC=C2C(=C1)C3=CC=CC=C3NC2=O	0
Iophenoxic acid	CC1=C(NC(=O)NC1=O)CC(CO)CO	0
2,4-Dinitroaniline	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)Cl	0
2-[(4-Aminobenzoyl)amino]pentanedioic acid	C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F	0
10-Hydroxyundecanoic acid	CC(C)CCN1C(=CC=C1C=O)CO	0
Esprocarb	C1=CC(=C(C(=C1)Cl)C#N)Cl	0
2,6-Dichlorobenzoic acid	CC1=CC(=NN1)C(F)(F)F	0
2,3-Diethyl-5,6-dimethylpyrazine	CCCCCCCCCCCCCCCC(=O)OCCO	0
Benz(3,4)anthra(1,2-b)oxirene, 1a,11b-dihydro-	CC1(C2CC(=O)C1(CC2=O)C)C	0
Isoproturon-monodemethyl	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	0
1,6-Dimethylnaphthalene	CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC=C(C=C3)O	0
Icos-9-enoic acid	C1=CC(=CC=C1[N+](=O)[O-])[N+](=O)[O-]	0
Strobopinin-7-methylether	COC1=CC(=C(C=C1)O)C=O	0
Iron cyanide (Fe(CN)2)	CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)C(=O)O	0
1-Deoxy-1-iminoerythritol 4-phosphate	C[N+](C)(C)CCOP(=O)([O-])OC1=CC=C(C=C1)N	0
15-Methylhexadecanoic acid	C1=CC=C(C=C1)CC(=O)NC(=O)N	0
3-Methyloctadecane	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O	0

4-Phenylbut-3-yn-2-one

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

0

Propyl beta-carboline-3-carboxylate

CC(=CCCC(C)(C=C)O)C

0

Eperisone hydrochloride

CC1(CCCC(N1C)(C)C)C

0

5-Ethyl-5-(4-hydroxyphenyl)-3-methylimidazolidine-2,4-dione

C1=CC(=CC=C1NN=C(C#N)C#N)OC(F)(F)F

0

2-Amino-5-chlorophenol

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

0

Isopromethazine

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

0

4-Chlorobenzenesulfonylurea

COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3

0

tert-Butyl nonaneperoxoate

CCNC(C)CC1=CC(=CC=C1)C(F)(F)F

0

N,N-Diethyldodecanamide

CCCCC(C1=CC=CC=C1)O

0

Fluoresone

C1=CC=C(C=C1)C(CCNC2=CC=NC=C2)C3=CC=CC=C3

0

2-Amino-5-benzoylbenzimidazole

C1=CC(=O)C2=C(C(=C1)S)SOC2=O

0

Cicloprolol

CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC

0

5-(2-Naphthalenylmethylidene)-1,3-diazinane-2,4,6-trione

C1=CC=C2C(=C1)C=CC=C2CO

0

Dipropyl phthalate

C1C(O1)COC2=CC(=CC=C2)OCC3CO3

0

Monobutyl phthalate

CC(=O)CC(=O)NC1=CC=C(C=C1)Cl

0

3-tert-Butyladipic acid

CC(C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2)O

0

4-Hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br

0

6-Hydroxy-5a-methyl-3,9-dimethylidenedecahydronaphtho[1,2-b]furan-2(3h)-one

CCCCCCCCCCCCCCCCCCCCC(=O)OC

0

Mexiletine

C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl

0

[4-(1,2-Dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonic acid

C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)Cl

0

Mianserin

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

0

Hentriacontanoic acid

COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl

0

1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid

C1=CC2=C(C=CC3=C2C=CC=N3)N=C1

0

Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-

[O-]S(=O)(=O)[O-].[Mg+2]

0

Quinolinic acid

C=CCC#CCCCCCCCCCCCCCO

0

Retinal, 9-cis-

CCCCCCCCCCCCCCCCCCCC(=O)OCC

0

3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O

0

1,4,7,10,13,16-Hexaoxacyclooctadecane

CCCCCCCCCCCCCCCC(=O)OCCCCCC

0

Amfetaminil

C1=CC(=C(C=C1CCNC(=O)CCN)O)O

0

Phenylarsonic acid

CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC

0

Nifuroxime

C1CC(=O)N2CCC3=CC=CC1=C32

0

1-Methylhypoxanthine

CC1=C(C(=C(C2=C1NC3=CC=CC=C32)O)OC)C

0

Bis(1,3-dichloro-2-propyl) phosphate

CC(C)CC1=CC=C(C=C1)C(C)C#N

0

Pterosin N

CC1=CC(=C)CC(C1)(C)C

0

Quinol sulfate

C1=CC2=C(C=C1O)NC(=N2)C3=CSC=N3

0

Cetylpyridinium Chloride

CCCCCCOC1=CC=C(C=C1)N

0

Butaverine

COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)O)O

0

4'-Chloroacetanilide

C1=CC=C(C=C1)N=CC2=C(C=CC3=CC=CC=C32)O

0

2,5-Dimethylbenzothiazole

CC(=O)NC1(CCCC1)C(=O)O

0

Morindaparvin A

C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2

0

3,5-Di-tert-butyl-4-hydroxybenzaldehyde

CCN(CC)C(C)C(=O)C1=CC=CC=C1

0

2-Acetamidobenzamide

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

0

N-Nitrosobis(2-oxopropyl)amine

C1=CC(=C(C=C1CC(=O)O)O)OS(=O)(=O)O

0

Mandelic Acid

CCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O

0

2-Methyl-5-nitroimidazol-1-ylacetic acid

CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C

0

Chlorphentermine

CSC1=NCC2=C(S1)NC3=CC=CC=C23

0

Succinanilic acid

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

0

2-Methylhexadecane

C1=CC=C(C=C1)NC(=O)NC2=CN=NS2

0

2,3-Dihydro-2,2-dimethyl-7-benzofuranol

CC(C(=O)NC1=CC=CC=C1)OC2=CC3=CC=CC=C3C=C2

0

Glycine, N-[(2E)-2-methyl-1-oxo-2-butenyl]-

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

0

Bucumolol

CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C

0

1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one

CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C

0

S-Cysteinosuccinic acid

C1=C2C3=CC(=C(C=C3OC2=CC(=C1Cl)Cl)Cl)Cl

0

Quindoxin

COC1=CC(=C(C=C1)N)[N+](=O)[O-]

0

Vinylbital

C1=CC(=CC=C1S(=O)(=O)N)Cl

0

Tioxolone

C1=CC(=CC=C1[N+](=O)[O-])[As](=O)(O)O

0

1,2-Benzisothiazol-3(2H)-one

CC1(C2CCC(C2)C1(C)NC)C.Cl

0

Cyanophos

C=CC1=CC2=CC=CC=C2C=C1

0

Pyrimethanil

CC1CC(OC(O1)C)OC(=O)C

0

2,5-Dichloro-4'-biphenylol

CC1(SC(SC(S1)(C)C)(C)C)C

0

2,6-Di-tert-butylpyridine

CC1(CC(=O)CC(N1)(C)C)C

0

Amiloride hydrochloride dihydrate

CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]

0

Pentanochlor

CC1=CC2=C(C=CC3=CC=CC=C32)C4=CC=CC=C14

0

Pantothenamide

CCC(C)C(C)(COC(=O)N)COC(=O)N

0

Chlorine heptoxide

C[Se+](C)CCC(C(=O)O)N

0

1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone

C1=CC=C2C(=C1)C(=CC(=C2N)O)S(=O)(=O)O

0

1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone

C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC2=O

0

Deisopropylatrazine

CCCCCCCC(C(CC#CC#CC(C=C)O)O)Cl

0

Nicotine 1-N-oxide

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

0

Spermic acid 1

C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2O)C(=O)O

0

5-Octadecanol

CCCCSC1=CC=C(C=C1)C(C2=CC=CC=C2)SCCN(C)C

0

Triethanolamine nitrate

C1=CC=C2C(=C1)C3=CC=CC=C3C2=O

0

Citramalic acid

C1=CSC(=C2SC=CS2)S1

0

3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid

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

0

Tropolone

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

0

9,10,16-Trihydroxyhexadecanoic acid

C[N+]1=CC=CC(=C1)C(=O)O.[Cl-]

0

Bicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)-

CCCC1=CC=C(C=C1)C(=O)O

0

Trifluoromethanesulfonic acid

CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC

0

1,6-Dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid

C(CCCCCC(=O)O)CCCCCO

0

1,6-Dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid

CC1=C(C(=O)C(CC1)C(C)C)O

0

Phenethyl isothiocyanate

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

0

7-Carboxynalidixic acid

C1=CC2=C(C=C1C(=O)N)C(=CN2)CCN

0

Sempervirene

C1=C2C(=CC(=C1Cl)Cl)NC(=O)C(=O)N2

0

2,4,5-Trichlorophenol

C1=CC=C2C(=C1)C3=CC=CC=C3NC2=O

0

Iophenoxic acid

CC1=C(NC(=O)NC1=O)CC(CO)CO

0

2,4-Dinitroaniline

CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)Cl

0

2-[(4-Aminobenzoyl)amino]pentanedioic acid

C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F

0

10-Hydroxyundecanoic acid

CC(C)CCN1C(=CC=C1C=O)CO

0

Esprocarb

C1=CC(=C(C(=C1)Cl)C#N)Cl

0

2,6-Dichlorobenzoic acid

CC1=CC(=NN1)C(F)(F)F

0

2,3-Diethyl-5,6-dimethylpyrazine

CCCCCCCCCCCCCCCC(=O)OCCO

0

Benz(3,4)anthra(1,2-b)oxirene, 1a,11b-dihydro-

CC1(C2CC(=O)C1(CC2=O)C)C

0

Isoproturon-monodemethyl

CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

0

1,6-Dimethylnaphthalene

CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC=C(C=C3)O

0

Icos-9-enoic acid

C1=CC(=CC=C1[N+](=O)[O-])[N+](=O)[O-]

0

Strobopinin-7-methylether

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

0

Iron cyanide (Fe(CN)2)

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

0

1-Deoxy-1-iminoerythritol 4-phosphate

C[N+](C)(C)CCOP(=O)([O-])OC1=CC=C(C=C1)N

0

15-Methylhexadecanoic acid

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

0

3-Methyloctadecane

C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O

0