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Chemical Name
Cas Number
EINECS Number
MDL Number
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InChIKey
Smiles
Journal Title
GO
Journal of the American Chemical Society - 6338 compounds - page 28
1-Benzocyclobutenecarbonitrile
Molecular Formula:
C
9
H
7
N
Molecular Weight:
129.161 g/mol
Cas Number:
6809-91-2
EINECS Number:
-
bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
Molecular Formula:
C
9
H
9
NO
Molecular Weight:
147.177 g/mol
Cas Number:
-
EINECS Number:
-
1-Benzocyclobutenecarboxylic acid
Molecular Formula:
C
9
H
8
O
2
Molecular Weight:
148.161 g/mol
Cas Number:
14381-41-0
EINECS Number:
-
(2E)-4,7-dimethyl-1H-indene-1,2(3H)-dione 2-hydrazone
Molecular Formula:
C
11
H
12
N
2
O
Molecular Weight:
188.229 g/mol
Cas Number:
-
EINECS Number:
-
S-methyl 2-methyl-3-methylsulfanylpropanethioate
Molecular Formula:
C
6
H
12
OS
2
Molecular Weight:
164.293 g/mol
Cas Number:
-
EINECS Number:
-
phenyl(2-pyridinyl)methyl benzoate
Molecular Formula:
C
19
H
15
NO
2
Molecular Weight:
289.334 g/mol
Cas Number:
7463-83-4
EINECS Number:
-
2,5-diamino-4-phenyl-3-thiophenecarbonitrile
Molecular Formula:
C
11
H
9
N
3
S
Molecular Weight:
215.279 g/mol
Cas Number:
-
EINECS Number:
-
2-amino-5-sulfanyl-1H-pyrrole-3,4-dicarbonitrile
Molecular Formula:
C
6
H
4
N
4
S
Molecular Weight:
164.191 g/mol
Cas Number:
16754-97-5
EINECS Number:
-
2-amino-6-ethoxy-3,5-pyridinedicarbonitrile
Molecular Formula:
C
9
H
8
N
4
O
Molecular Weight:
188.189 g/mol
Cas Number:
-
EINECS Number:
-
diethyl 2-methyl-2-nitromalonate
Molecular Formula:
C
8
H
13
NO
6
Molecular Weight:
219.194 g/mol
Cas Number:
-
EINECS Number:
-
1-benzyl-1-phenylhydrazine
Molecular Formula:
C
13
H
14
N
2
Molecular Weight:
198.268 g/mol
Cas Number:
614-31-3
EINECS Number:
-
2,3,4,5-tetrahydro-2-oxepinyl acetate
Molecular Formula:
C
8
H
12
O
3
Molecular Weight:
156.181 g/mol
Cas Number:
-
EINECS Number:
-
2-(ethoxy-phenylmethyl)butanal
Molecular Formula:
C
13
H
18
O
2
Molecular Weight:
206.285 g/mol
Cas Number:
-
EINECS Number:
-
2,3,6,7-tetrahydrooxepine
Molecular Formula:
C
6
H
10
O
Molecular Weight:
98.145 g/mol
Cas Number:
-
EINECS Number:
-
homoserine
Molecular Formula:
C
4
H
9
NO
3
Molecular Weight:
119.12 g/mol
Cas Number:
6027-21-0
EINECS Number:
217-661-8
3-bromopropanoyl isocyanate
Molecular Formula:
C
4
H
4
BrNO
2
Molecular Weight:
177.985 g/mol
Cas Number:
-
EINECS Number:
-
3-bromo-6-(4-chlorophenyl)-1,2,4,5-tetraazine
Molecular Formula:
C
8
H
4
BrClN
4
Molecular Weight:
271.503 g/mol
Cas Number:
-
EINECS Number:
-
3-methoxy-3-oxopropylcarbamodithioic acid
Molecular Formula:
C
5
H
9
NO
2
S
2
Molecular Weight:
179.264 g/mol
Cas Number:
-
EINECS Number:
-
methyl 3-isothiocyanatopropanoate
Molecular Formula:
C
5
H
7
NO
2
S
Molecular Weight:
145.182 g/mol
Cas Number:
18967-35-6
EINECS Number:
-
5,7-dimethyl-2-sulfanylpyrido[2,3-d]pyrimidin-4-ol
Molecular Formula:
C
9
H
9
N
3
OS
Molecular Weight:
207.256 g/mol
Cas Number:
49600-56-8
EINECS Number:
-
3-methyl-2-(3-pyridinyl)-1,3-thiazinan-4-one
Molecular Formula:
C
10
H
12
N
2
OS
Molecular Weight:
208.284 g/mol
Cas Number:
90917-99-0
EINECS Number:
-
isophthaloyl dichloride
Molecular Formula:
C
8
H
4
Cl
2
O
2
Molecular Weight:
203.024 g/mol
Cas Number:
99-63-8
EINECS Number:
202-774-7
2-benzyl-4,6-dimethylbenzenesulfinic acid
Molecular Formula:
C
15
H
16
O
2
S
Molecular Weight:
260.357 g/mol
Cas Number:
-
EINECS Number:
-
2-hydroxy-1,1,3,3-tetramethyl-2-indanecarboxylic acid
Molecular Formula:
C
14
H
18
O
3
Molecular Weight:
234.295 g/mol
Cas Number:
-
EINECS Number:
-
1,1,3,3-tetramethyl-1,3-dihydro-2H-inden-2-one
Molecular Formula:
C
13
H
16
O
Molecular Weight:
188.269 g/mol
Cas Number:
5689-12-3
EINECS Number:
-
(2E)-3-(5-nitro-2-furyl)-2-propenal
Molecular Formula:
C
7
H
5
NO
4
Molecular Weight:
167.121 g/mol
Cas Number:
52661-56-0
EINECS Number:
217-499-8
1-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
Molecular Formula:
C
8
H
8
ClN
5
Molecular Weight:
209.638 g/mol
Cas Number:
-
EINECS Number:
-
9H-purin-6-yl-urea
Molecular Formula:
C
6
H
6
N
6
O
Molecular Weight:
178.153 g/mol
Cas Number:
-
EINECS Number:
-
9H-purine-6-carboxamide
Molecular Formula:
C
6
H
5
N
5
O
Molecular Weight:
163.139 g/mol
Cas Number:
37527-29-0
EINECS Number:
-
6-(hydroxyamino)-9H-purine
Molecular Formula:
C
5
H
5
N
5
O
Molecular Weight:
151.128 g/mol
Cas Number:
5667-20-9
EINECS Number:
-
9H-purine-6-carboximidohydrazide
Molecular Formula:
C
6
H
7
N
7
Molecular Weight:
177.169 g/mol
Cas Number:
-
EINECS Number:
-
O,O-dipentyl ethylphosphonothioate
Molecular Formula:
C
12
H
27
O
2
PS
Molecular Weight:
266.385 g/mol
Cas Number:
-
EINECS Number:
-
ethyl methylphosphonochloridoate
Molecular Formula:
C
3
H
8
ClO
2
P
Molecular Weight:
142.522 g/mol
Cas Number:
-
EINECS Number:
-
O-ethyl methylphosphonochloridothioate
Molecular Formula:
C
3
H
8
ClOPS
Molecular Weight:
158.588 g/mol
Cas Number:
2524-16-5
EINECS Number:
-
2,2,6-trimethylcyclohexanone
Molecular Formula:
C
9
H
16
O
Molecular Weight:
140.225 g/mol
Cas Number:
2408-37-9
EINECS Number:
219-309-9
2,2-dimethyl-6-oxoheptanoic acid
Molecular Formula:
C
9
H
16
O
3
Molecular Weight:
172.224 g/mol
Cas Number:
461-11-0
EINECS Number:
-
2-methoxy-2,6,6-trimethylcyclohexanone
Molecular Formula:
C
10
H
18
O
2
Molecular Weight:
170.252 g/mol
Cas Number:
-
EINECS Number:
-
2-hydroxy-2,6,6-trimethylcyclohexanone
Molecular Formula:
C
9
H
16
O
2
Molecular Weight:
156.225 g/mol
Cas Number:
7500-42-7
EINECS Number:
-
7-bromo-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
Molecular Formula:
C
13
H
14
BrNO
Molecular Weight:
280.164 g/mol
Cas Number:
-
EINECS Number:
-
N-(2-cyclohexen-1-yl)benzamide
Molecular Formula:
C
13
H
15
NO
Molecular Weight:
201.268 g/mol
Cas Number:
4654-36-8
EINECS Number:
-
2-bromo-9H-fluorene
Molecular Formula:
C
13
H
9
Br
Molecular Weight:
245.118 g/mol
Cas Number:
1133-80-8
EINECS Number:
214-480-6
9-bromo-9H-fluorene
Molecular Formula:
C
13
H
9
Br
Molecular Weight:
245.118 g/mol
Cas Number:
1940-57-4
EINECS Number:
217-722-9
N-benzyl-4-oxo-4-phenylbutanamide
Molecular Formula:
C
17
H
17
NO
2
Molecular Weight:
267.328 g/mol
Cas Number:
7510-08-9
EINECS Number:
-
N-benzyl-N-methyl-4-oxo-4-phenylbutanamide
Molecular Formula:
C
18
H
19
NO
2
Molecular Weight:
281.354 g/mol
Cas Number:
-
EINECS Number:
-
diethyl 1H-indole-3,6-dicarboxylate
Molecular Formula:
C
14
H
15
NO
4
Molecular Weight:
261.277 g/mol
Cas Number:
-
EINECS Number:
-
ethyl cyano(2,4-dinitrophenyl)acetate
Molecular Formula:
C
11
H
9
N
3
O
6
Molecular Weight:
279.209 g/mol
Cas Number:
-
EINECS Number:
-
ethyl 2,6-dioxo-5-pyridin-2-ylpiperidine-3-carboxylate
Molecular Formula:
C
13
H
14
N
2
O
4
Molecular Weight:
262.265 g/mol
Cas Number:
-
EINECS Number:
-
ethyl 2-oxo-5-pyridin-2-yl-6-sulfanylidenepiperidine-3-carboxylate
Molecular Formula:
C
13
H
14
N
2
O
3
S
Molecular Weight:
278.332 g/mol
Cas Number:
-
EINECS Number:
-
2-(2-pyridin-2-yl-prop-2-enyl)-propanedioic acid
Molecular Formula:
C
11
H
11
NO
4
Molecular Weight:
221.213 g/mol
Cas Number:
-
EINECS Number:
-
1-benzyl-5-pyridin-2-ylpiperidine-3-carboxylic acid
Molecular Formula:
C
18
H
20
N
2
O
2
Molecular Weight:
296.369 g/mol
Cas Number:
-
EINECS Number:
-
2-[(benzylamino)methyl]-4-(2-pyridinyl)butanoic acid
Molecular Formula:
C
17
H
20
N
2
O
2
Molecular Weight:
284.358 g/mol
Cas Number:
-
EINECS Number:
-
3-(C-benzyl-N-hydroxycarbonimidoyl)-1,3-dihydroindol-2-one
Molecular Formula:
C
16
H
14
N
2
O
2
Molecular Weight:
266.299 g/mol
Cas Number:
-
EINECS Number:
-
3-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole
Molecular Formula:
C
14
H
18
N
2
Molecular Weight:
214.31 g/mol
Cas Number:
-
EINECS Number:
-
ethyl (hydroxyamino)(diphenyl)methylcarbamate
Molecular Formula:
C
16
H
18
N
2
O
3
Molecular Weight:
286.331 g/mol
Cas Number:
-
EINECS Number:
-
3,3-diphenyl-1,2,4-oxadiazolidin-5-one
Molecular Formula:
C
14
H
12
N
2
O
2
Molecular Weight:
240.262 g/mol
Cas Number:
-
EINECS Number:
-
2,2,5-trimethyl-5-phenyl-1,3-dioxane-4,6-dione
Molecular Formula:
C
13
H
14
O
4
Molecular Weight:
234.252 g/mol
Cas Number:
-
EINECS Number:
-
3-methoxy-2-methyl-3-oxo-2-phenylpropanoic acid
Molecular Formula:
C
11
H
12
O
4
Molecular Weight:
208.214 g/mol
Cas Number:
-
EINECS Number:
-
(2E)-3-(2,3-dimethoxyphenyl)-2-methyl-2-propenoic acid
Molecular Formula:
C
12
H
14
O
4
Molecular Weight:
222.241 g/mol
Cas Number:
-
EINECS Number:
-
tert-butyl 4-methoxybenzenesulfonoperoxoate
Molecular Formula:
C
11
H
16
O
5
S
Molecular Weight:
260.311 g/mol
Cas Number:
-
EINECS Number:
-
Propylhexedrine
Molecular Formula:
C
10
H
21
N
Molecular Weight:
155.283 g/mol
Cas Number:
101-40-6
EINECS Number:
-
1-fluoro-4-perchlorylbenzene
Molecular Formula:
C
6
H
4
ClFO
3
Molecular Weight:
178.547 g/mol
Cas Number:
-
EINECS Number:
-
2-acetoxy-cyclopropane-1-carboxylic acid ethyl ester
Molecular Formula:
C
8
H
12
O
4
Molecular Weight:
172.181 g/mol
Cas Number:
72229-07-3
EINECS Number:
-
methyl 9-bromobicyclo[6.1.0]nonane-9-carboxylate
Molecular Formula:
C
11
H
17
BrO
2
Molecular Weight:
261.159 g/mol
Cas Number:
-
EINECS Number:
-
7,7-dibromo-2-methyl-norcarane
Molecular Formula:
C
8
H
12
Br
2
Molecular Weight:
267.991 g/mol
Cas Number:
-
EINECS Number:
-
diphenylborinic acid
Molecular Formula:
C
12
H
11
BO
Molecular Weight:
182.03 g/mol
Cas Number:
2622-89-1
EINECS Number:
-
2-aminoethyl diphenylborinate
Molecular Formula:
C
14
H
16
BNO
Molecular Weight:
225.098 g/mol
Cas Number:
524-95-8
EINECS Number:
208-366-5
1,3-dithiolan-2-one
Molecular Formula:
C
3
H
4
OS
2
Molecular Weight:
120.196 g/mol
Cas Number:
2080-58-2
EINECS Number:
-
9-ethyl-9H-fluoren-9-yl hydroperoxide
Molecular Formula:
C
15
H
14
O
2
Molecular Weight:
226.275 g/mol
Cas Number:
-
EINECS Number:
-
2,4,6-trichloropyrimidine
Molecular Formula:
C
4
HCl
3
N
2
Molecular Weight:
183.424 g/mol
Cas Number:
3764-01-0
EINECS Number:
223-183-0
1,3-dichloroisoquinoline
Molecular Formula:
C
9
H
5
Cl
2
N
Molecular Weight:
198.051 g/mol
Cas Number:
7742-73-6
EINECS Number:
-
2-(5-aminopentyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
Molecular Formula:
C
12
H
20
N
4
Molecular Weight:
220.318 g/mol
Cas Number:
21543-30-6
EINECS Number:
-
2-[(1-amino-2-cyanocyclopentyl)amino]-1-cyclopentene-1-carbonitrile
Molecular Formula:
C
12
H
16
N
4
Molecular Weight:
216.286 g/mol
Cas Number:
-
EINECS Number:
-
2-iminocyclopentanecarbonitrile
Molecular Formula:
C
6
H
8
N
2
Molecular Weight:
108.143 g/mol
Cas Number:
2321-76-8
EINECS Number:
-
2-acetyl-5-(benzyloxy)phenyl acetate
Molecular Formula:
C
17
H
16
O
4
Molecular Weight:
284.312 g/mol
Cas Number:
-
EINECS Number:
-
4,6-bis(methylsulfanyl)-1,3,5-triazine-2-carbaldehyde hydrazone
Molecular Formula:
C
6
H
9
N
5
S
2
Molecular Weight:
215.303 g/mol
Cas Number:
-
EINECS Number:
-
2-(dimethoxymethyl)-4,6-dimethoxy-1,3,5-triazine
Molecular Formula:
C
8
H
13
N
3
O
4
Molecular Weight:
215.209 g/mol
Cas Number:
-
EINECS Number:
-
3-ethyl-1,3-dihydro-2H-indol-2-one
Molecular Formula:
C
10
H
11
NO
Molecular Weight:
161.203 g/mol
Cas Number:
15379-45-0
EINECS Number:
-
6-(trifluoromethyl)-4-pyrimidinol
Molecular Formula:
C
5
H
3
F
3
N
2
O
Molecular Weight:
164.087 g/mol
Cas Number:
1546-78-7
EINECS Number:
-
2-amino-5-phenyldiazenyl-6-(trifluoromethyl)-pyrimidin-4-ol
Molecular Formula:
C
11
H
8
F
3
N
5
O
Molecular Weight:
283.213 g/mol
Cas Number:
-
EINECS Number:
-
2H-anthra[1,2-d][1,3]oxazine-2,4,7,12(1H)-tetrone
Molecular Formula:
C
16
H
7
NO
5
Molecular Weight:
293.235 g/mol
Cas Number:
-
EINECS Number:
-
1-amino-9,10-dioxo-9,10-dihydro-2-anthracenecarbohydrazide
Molecular Formula:
C
15
H
11
N
3
O
3
Molecular Weight:
281.271 g/mol
Cas Number:
-
EINECS Number:
-
N-amino-2,3,3,3-tetrafluoropropanimidoyl fluoride
Molecular Formula:
C
3
H
3
F
5
N
2
Molecular Weight:
162.062 g/mol
Cas Number:
-
EINECS Number:
-
3,6-bis(3,3-difluoro-2-propenyl)-1,2-dihydro-1,2,4,5-tetraazine
Molecular Formula:
C
8
H
8
F
4
N
4
Molecular Weight:
236.172 g/mol
Cas Number:
-
EINECS Number:
-
2,2'-Binaphthyl
Molecular Formula:
C
20
H
14
Molecular Weight:
254.331 g/mol
Cas Number:
612-78-2
EINECS Number:
-
6-oxo-1,6-dihydro-3-pyridazinyl acetate
Molecular Formula:
C
6
H
6
N
2
O
3
Molecular Weight:
154.125 g/mol
Cas Number:
15456-83-4
EINECS Number:
-
2-acetyl-6-hydroxypyridazin-3-one
Molecular Formula:
C
6
H
6
N
2
O
3
Molecular Weight:
154.125 g/mol
Cas Number:
-
EINECS Number:
-
3,3-dichloro-2-methyl-2-propen-1-ol
Molecular Formula:
C
4
H
6
Cl
2
O
Molecular Weight:
140.996 g/mol
Cas Number:
-
EINECS Number:
-
5-methyl-5-phenanthren-2-yloxolan-2-one
Molecular Formula:
C
19
H
16
O
2
Molecular Weight:
276.335 g/mol
Cas Number:
-
EINECS Number:
-
4-methyl-1,2,3,3a,4,5-hexahydrobenzo[def]chrysen-5-ol
Molecular Formula:
C
21
H
20
O
Molecular Weight:
288.389 g/mol
Cas Number:
-
EINECS Number:
-
4-methylbenzo[def]chrysene
Molecular Formula:
C
21
H
14
Molecular Weight:
266.342 g/mol
Cas Number:
16757-83-8
EINECS Number:
-
2-acetamido-propanedioic acid
Molecular Formula:
C
5
H
7
NO
5
Molecular Weight:
161.114 g/mol
Cas Number:
-
EINECS Number:
-
1,2,3,4-tetrahydro[1,4]diazepino[3,2,1-kl]phenothiazine
Molecular Formula:
C
15
H
14
N
2
S
Molecular Weight:
254.356 g/mol
Cas Number:
-
EINECS Number:
-
7-chloro-1-methyl-1H-imidazo[4,5-d]pyridazine-4-thiol
Molecular Formula:
C
6
H
5
ClN
4
S
Molecular Weight:
200.651 g/mol
Cas Number:
-
EINECS Number:
-
1-methyl-1H-imidazo[4,5-d]pyridazine-4,7-dithiol
Molecular Formula:
C
6
H
6
N
4
S
2
Molecular Weight:
198.273 g/mol
Cas Number:
-
EINECS Number:
-
1-acetyl-3,3-dichloro-2-azepanone
Molecular Formula:
C
8
H
11
Cl
2
NO
2
Molecular Weight:
224.086 g/mol
Cas Number:
-
EINECS Number:
-
3,3-dichloro-2-azepanone
Molecular Formula:
C
6
H
9
Cl
2
NO
Molecular Weight:
182.049 g/mol
Cas Number:
1709-14-4
EINECS Number:
-
methyl 3-amino-6-chloro-5-cyano-2-methylisonicotinate
Molecular Formula:
C
9
H
8
ClN
3
O
2
Molecular Weight:
225.634 g/mol
Cas Number:
-
EINECS Number:
-
5-amino-2-chloro-6-methyl-3,4-pyridinedicarboxylic acid
Molecular Formula:
C
8
H
7
ClN
2
O
4
Molecular Weight:
230.607 g/mol
Cas Number:
-
EINECS Number:
-
Vitamin B6
Molecular Formula:
C
8
H
11
NO
3
Molecular Weight:
169.18 g/mol
Cas Number:
65-23-6
EINECS Number:
200-603-0
methyl 3-cyano-2-hydroxy-6-methylisonicotinate
Molecular Formula:
C
9
H
8
N
2
O
3
Molecular Weight:
192.174 g/mol
Cas Number:
-
EINECS Number:
-
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