molecule_index
stringlengths 8
8
| smiles
stringlengths 3
37
| formula
stringlengths 4
10
| ir_image
imagewidth (px) 1k
1k
| mass_image
imagewidth (px) 644
1.27k
| c-nmr_image
imagewidth (px) 1.6k
1.6k
| h-nmr_image
imagewidth (px) 1.6k
1.6k
|
|---|---|---|---|---|---|---|
MOL_0201
|
CC(C)(C)CC1=CC=CC=C1
|
C11H16
| ||||
MOL_0202
|
CC1=CC=C(C=C1)C(C)C
|
C10H14
| ||||
MOL_0203
|
CC(C)(C)C1=CC=CC=C1
|
C10H14
| ||||
MOL_0204
|
CC(C)(C(C)(C)O)O
|
C6H14O2
| ||||
MOL_0205
|
C(CO)O
|
C2H6O2
| ||||
MOL_0206
|
C1CCC(=NO)CC1
|
C6H11NO
| ||||
MOL_0207
|
CC1(C(=O)C(C1=O)(C)C)C
|
C8H12O2
| ||||
MOL_0208
|
C1CC(=O)OC1
|
C4H6O2
| ||||
MOL_0209
|
COC(CC=O)OC
|
C5H10O3
| ||||
MOL_0210
|
C=COCCCl
|
C4H7ClO
| ||||
MOL_0211
|
C1=CC=C(C=C1)CS(=O)CC2=CC=CC=C2
|
C14H14OS
| ||||
MOL_0212
|
CCC(C)(C#CC1=CC=CC=C1)O
|
C12H14O
| ||||
MOL_0213
|
CC1C2=CC=CC=C2C3=CC=CC=C13
|
C14H12
| ||||
MOL_0214
|
CC1(CC(=O)C2=CC=CC=C21)C
|
C11H12O
| ||||
MOL_0215
|
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
|
C14H12O2
| ||||
MOL_0216
|
CCOC(=O)C1CCC1
|
C7H12O2
|
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