title
stringlengths
4
320
canonical_smiles
stringlengths
1
253
Methiothepin
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC
Methocarbamol
COC1=CC=CC=C1OCC(COC(=O)N)O
Methoctramine free base
COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC
DL-Amethopterin
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
O-Methylhydroxylamine
CON
Methoxsalen
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
Methoxychlor
COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl
Methoxyflurane
COC(C(Cl)Cl)(F)F
Methoxyphenamine
CC(CC1=CC=CC=C1OC)NC
Methoxyvone
CC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3)OC
Methyclothiazide
CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CCl
Nocodazole
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CS3
Methyl parathion
COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]
Methyl Salicylate
COC(=O)C1=CC=CC=C1O
Benzyldimethyl(2-(2-((4-(1,1,3,3-tetramethylbutyl)-o-tolyl)oxy)ethoxy)ethyl)ammonium
CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2
3-Hydroxy-alpha-methyl-DL-tyrosine
CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N
Methylene blue cation
CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2
Methergine
CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
5-Methylfurmethide
CC1=CC=C(O1)C[N+](C)(C)C
Methyl methanesulfonate
COS(=O)(=O)C
Methylphenidate
COC(=O)C(C1CCCCN1)C2=CC=CC=C2
Androst-4-en-3-one, 17-hydroxy-17-methyl-, (17beta)-
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C
Methyprylon
CCC1(C(=O)C(CNC1=O)C)CC
Deseril
CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C
Metiazinic acid
CN1C2=CC=CC=C2SC3=C1C=C(C=C3)CC(=O)O
Meticrane
CC1=CC2=C(C=C1S(=O)(=O)N)S(=O)(=O)CCC2
Metixene
CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24
Metoclopramide
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl
Metolachlor
CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
Metolazone
CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl
Metoprolol
CC(C)NCC(COC1=CC=C(C=C1)CCOC)O
Metronidazole
CC1=NC=C(N1CCO)[N+](=O)[O-]
Metyrapone
CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2
Mexazolam
CC1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl
Mexiletine
CC1=C(C(=CC=C1)C)OCC(C)N
[4-(1,2-Dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonic acid
COC1=C(C=CC(=C1)C(CO)O)OS(=O)(=O)O
Mianserin
CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42
Miconazole
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl
Midazolam
CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F
Midodrine
COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O
11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O
Milrinone
CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2
Mimosamycin
CC1=C(C(=O)C2=CN(C(=O)C=C2C1=O)C)OC
Minaprine
CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3
Minoxidil
C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O
(2,6-Diamino-4-piperidin-1-ylpyrimidin-1-ium-1-yl) hydrogen sulfate
C1CCN(CC1)C2=NC(=[N+](C(=C2)N)OS(=O)(=O)O)N
17-Hydroxyoctadeca-9,11,13,15-tetraynoic acid
CC(C#CC#CC#CC#CCCCCCCCC(=O)O)O
Mirtazapine
CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
Mitotane
C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl
Mitoxantrone
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3I
ML-9 free base
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3Cl
Moclobemide
C1COCCN1CCNC(=O)C2=CC=C(C=C2)Cl
Modafinil
C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N
Mofezolac
COC1=CC=C(C=C1)C2=C(ON=C2C3=CC=C(C=C3)OC)CC(=O)O
SIN-10;Morsydomine
CCOC(=NC1=C[N+](=NO1)N2CCOCC2)[O-]
Coruno
CCOC(=O)NC1=C[N+](=NO1)N2CCOCC2
Monocrotalin
CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
Dansylcadaverine
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCN
Moperone
CC1=CC=C(C=C1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)O
Mosapramine
C1CCN2C(C1)NC(=O)C23CCN(CC3)CCCN4C5=CC=CC=C5CCC6=C4C=C(C=C6)Cl
Moxisylyte
CC1=CC(=C(C=C1OC(=O)C)C(C)C)OCCN(C)C
Entinostat
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3
3-Acetyl-5-hydroxy-4,5-dimethyl-1-octyl-2-pyrrolone
CCCCCCCCN1C(=O)C(=C(C1(C)O)C)C(=O)C
Muscimol
C1=C(ONC1=O)CN
Mycalolide-B
CC1C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(=O)C=CCC(CC(=O)OC1CC(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(COC)OC)OC)O)C)OC)OC
Tetrofosmin
CCOCCP(CCOCC)CCP(CCOCC)CCOCC
Myristicin
COC1=CC(=CC2=C1OCO2)CC=C
1,3-Dicyclohexylurea
C1CCC(CC1)NC(=O)NC2CCCCC2
N(1), N(12)-diethylspermine
CCNCCCNCCCCNCCCNCC
Diethyltoluamide
CCN(CC)C(=O)C1=CC=CC(=C1)C
N-(2-aminoethyl)-4-chlorobenzamide
C1=CC(=CC=C1C(=O)NCCN)Cl
N-(2-Phenylethyl)indomethacin Amide
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)NCCC4=CC=CC=C4
1-[3-(Trifluoromethyl)phenyl]piperazine
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F
N-(4-Aminobutyl)-2-Naphthalenesulfonamide
C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NCCCCN
N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide
C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCCN)C(=C1)Cl
N-(6-aminohexyl)-5-chloronaphthalene-2-sulfonamide
C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCCCCN)C(=C1)Cl
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoic acid
CC(C)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
N-(6-Aminohexyl)-1-Naphthalenesulfonamide
C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)NCCCCCCN
n-Acetyl-p-nitrophenylserinol
CC(=O)NC(CO)C(C1=CC=C(C=C1)[N+](=O)[O-])O
Acecainide
CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C
n-Benzyl-4-sulfamoyl-benzamide
C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N
N-Benzylethanolamine
C1=CC=C(C=C1)CNCCO
n-Cyclohexyl-n'-(4-iodophenyl)urea
C1CCC(CC1)NC(=O)NC2=CC=C(C=C2)I
2-Amino-6-formamidohexanoic acid
C(CCNC=O)CC(C(=O)O)N
N-ethylmaleimide
CCN1C(=O)C=CC1=O
N-formylmethionylalanine
CC(C(=O)O)NC(=O)C(CCSC)NC=O
N-Formylmethionyl-leucylphenylalanine
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCSC)NC=O
N-formylmethionylphenylalanine
CSCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC=O
Methylephedrine
CC(C(C1=CC=CC=C1)O)N(C)C
N-Methyl-beta-carboline-3-carboxamide
CNC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
N-Methyl-DL-aspartic acid
CNC(CC(=O)O)C(=O)O
N-Methyl-DL-alanine
CC(C(=O)O)NC
N-Methyl-DL-valine
CC(C)C(C(=O)O)NC
Clorgiline
CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C
N-Methyl-1-deoxynojirimycin
CN1CC(C(C(C1CO)O)O)O
Deoxyepinephrine
CNCCC1=CC(=C(C=C1)O)O
N-phenylanthranilic acid
C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O
N6-2-(4-Aminophenyl)ethyladenosine
C1=CC(=CC=C1CCNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N
2-[6-(Cyclopentylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
C1CCC(C1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O