Dataset Viewer
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
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|---|---|---|---|---|---|---|
MOL_0001
|
CCCCC1=CC=CC=C1
|
C10H14
| ||||
MOL_0002
|
CCCCOCCCC
|
C8H18O
| ||||
MOL_0003
|
CCC[N+](=O)[O-]
|
C3H7NO2
| ||||
MOL_0004
|
C1=CC=C(C=C1)CCCBr
|
C9H11Br
| ||||
MOL_0005
|
C[C@H]([C@@H](C(=O)O)N)O
|
C4H9NO3
| ||||
MOL_0006
|
CC(C)CC=O
|
C5H10O
| ||||
MOL_0007
|
CC(C)(C=C)O
|
C5H10O
| ||||
MOL_0008
|
CC(C)CC#N
|
C5H9N
| ||||
MOL_0009
|
CCC(C#N)C#N
|
C5H6N2
| ||||
MOL_0010
|
C1CCCC1
|
C5H10
| ||||
MOL_0011
|
CCCCC(C(=O)O)Br
|
C6H11BrO2
| ||||
MOL_0012
|
CC(=O)OCCCCCl
|
C6H11ClO2
| ||||
MOL_0013
|
C=C(CCl)Cl
|
C3H4Cl2
| ||||
MOL_0014
|
C1COCCOCCOCCOCCOCCO1
|
C12H24O6
| ||||
MOL_0015
|
C1COCCO1
|
C4H8O2
| ||||
MOL_0016
|
C1COCOC1
|
C4H8O2
| ||||
MOL_0017
|
CN(C)C(=O)N(C)C
|
C5H12N2O
| ||||
MOL_0018
|
CC(C)(CCC(=O)O)C(=O)O
|
C7H12O4
| ||||
MOL_0019
|
CC(C)(CC(=O)O)CC(=O)O
|
C7H12O4
| ||||
MOL_0020
|
CC(=O)CC(OC)OC
|
C6H12O3
| ||||
MOL_0021
|
CC(C)(C)C(C)(C)C
|
C8H18
| ||||
MOL_0022
|
CCOC(=O)C(C)Br
|
C5H9BrO2
| ||||
MOL_0023
|
CCCCCCN
|
C6H15N
| ||||
MOL_0024
|
CC(C)(C)CC(=O)O
|
C6H12O2
| ||||
MOL_0025
|
CC(C)COC(=O)C
|
C6H12O2
| ||||
MOL_0026
|
CCOC(=O)CC#N
|
C5H7NO2
| ||||
MOL_0027
|
CC(=O)C=C
|
C4H6O
| ||||
MOL_0028
|
CCOC(=O)CO
|
C4H8O3
| ||||
MOL_0029
|
C(CC#N)C#N
|
C4H4N2
| ||||
MOL_0030
|
CC(=O)N
|
C2H5NO
| ||||
MOL_0031
|
CC1=C(C(=C(C(=C1C)C)C)C)C
|
C12H18
| ||||
MOL_0032
|
CC1=CC(=C(C(=C1)C)C)C
|
C10H14
| ||||
MOL_0033
|
CC1=C(C(=C(C=C1)C)C)C
|
C10H14
| ||||
MOL_0034
|
CC1=CC(=C(C=C1C)C)C
|
C10H14
| ||||
MOL_0035
|
CC1=CC(=C(C=C1)C)C
|
C9H12
| ||||
MOL_0036
|
CC1=C(C(=CC=C1)C)C
|
C9H12
| ||||
MOL_0037
|
CC1=CC(=CC(=C1)C)C
|
C9H12
| ||||
MOL_0038
|
C#CC1=CC(=CC(=C1)C#C)C#C
|
C12H6
| ||||
MOL_0039
|
COC1=C(C(=CC=C1)OC)OC
|
C9H12O3
| ||||
MOL_0040
|
C1=CC=C(C(=C1)O)O
|
C6H6O2
| ||||
MOL_0041
|
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)O
|
C14H12O3
| ||||
MOL_0042
|
COC(C1=CC=CC=C1)OC
|
C9H12O2
| ||||
MOL_0043
|
C1=CC=C(C=C1)C(Cl)Cl
|
C7H6Cl2
| ||||
MOL_0044
|
C1=CC(=CC=C1C2=CC=C(C=C2)Br)Br
|
C12H8Br2
| ||||
MOL_0045
|
C1=CC(=CC=C1Br)Br
|
C6H4Br2
| ||||
MOL_0046
|
CCCC(=O)OC(=O)CCC
|
C8H14O3
| ||||
MOL_0047
|
CCC(=O)OCCOC(=O)CC
|
C8H14O4
| ||||
MOL_0048
|
CCOC(=O)CCC(=O)OCC
|
C8H14O4
| ||||
MOL_0049
|
C(CBr)Br
|
C2H4Br2
| ||||
MOL_0050
|
CC(C(=O)OC)C(=O)OC
|
C6H10O4
| ||||
MOL_0051
|
CC(OC(=O)C)OC(=O)C
|
C6H10O4
| ||||
MOL_0052
|
COC(=O)CCC(=O)OC
|
C6H10O4
| ||||
MOL_0053
|
CC(=O)OCCOC(=O)C
|
C6H10O4
| ||||
MOL_0054
|
CCOC(=O)C(=O)OCC
|
C6H10O4
| ||||
MOL_0055
|
CCC(=O)OC(=O)CC
|
C6H10O3
| ||||
MOL_0056
|
CCOC(=O)OCC
|
C5H10O3
| ||||
MOL_0057
|
CC(=O)CCC(=O)C
|
C6H10O2
| ||||
MOL_0058
|
CCC(=O)OC
|
C4H8O2
| ||||
MOL_0059
|
C1=CC=C(C=C1)CNCC2=CC=CC=C2
|
C14H15N
| ||||
MOL_0060
|
C1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2
|
C14H10O2
| ||||
MOL_0061
|
CCOC=O
|
C3H6O2
| ||||
MOL_0062
|
CC(=O)CC(=O)OC(C)(C)C
|
C8H14O3
| ||||
MOL_0063
|
CCCC(=O)C1=CC=CC=C1
|
C10H12O
| ||||
MOL_0064
|
CC(C=O)C1=CC=CC=C1
|
C9H10O
| ||||
MOL_0065
|
CCC(=O)C1=CC=CC=C1
|
C9H10O
| ||||
MOL_0066
|
CC(=O)CC1=CC=CC=C1
|
C9H10O
| ||||
MOL_0067
|
CC(C1=CC=CC=C1)O
|
C8H10O
| ||||
MOL_0068
|
CCOC(=O)C
|
C4H8O2
| ||||
MOL_0069
|
C1=CC=C(C=C1)CCO
|
C8H10O
| ||||
MOL_0070
|
C1=CC=C2C=C(C=CC2=C1)Cl
|
C10H7Cl
| ||||
MOL_0071
|
CC1=CC2=CC=CC=C2C(=C1)C
|
C12H12
| ||||
MOL_0072
|
CC1=C2C=CC=C(C2=CC=C1)C
|
C12H12
| ||||
MOL_0073
|
C1=CC=C(C=C1)CN
|
C7H9N
| ||||
MOL_0074
|
C1COC=C1
|
C4H6O
| ||||
MOL_0075
|
C1C=CCO1
|
C4H6O
| ||||
MOL_0076
|
CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C
|
C13H17NO4
| ||||
MOL_0077
|
CC(=O)N[C@@H](CCC(=O)O)C(=O)O
|
C7H11NO5
| ||||
MOL_0078
|
CC(=O)N[C@@H](CC(=O)O)C(=O)O
|
C6H9NO5
| ||||
MOL_0079
|
C1C2CC3CC1CC(C2)C3
|
C10H16
| ||||
MOL_0080
|
C1=CC=C(C=C1)CC#N
|
C8H7N
| ||||
MOL_0081
|
C=CCN
|
C3H7N
| ||||
MOL_0082
|
CCOC(C=C)OCC
|
C7H14O2
| ||||
MOL_0083
|
C(CC(=O)O)[C@@H](C(=O)O)N
|
C5H9NO4
| ||||
MOL_0084
|
CC(=O)NC1CCSC1=O
|
C6H9NO2S
| ||||
MOL_0085
|
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
|
C11H12N2O2
| ||||
MOL_0086
|
CNC[C@@H](C1=CC(=C(C=C1)O)O)O
|
C9H13NO3
| ||||
MOL_0087
|
CC(=O)N[C@@H](CS)C(=O)O
|
C5H9NO3S
| ||||
MOL_0088
|
C[C@@H]([C@H](C1=CC=CC=C1)O)NC
|
C10H15NO
| ||||
MOL_0089
|
C1=CC=C(C=C1)CBr
|
C7H7Br
| ||||
MOL_0090
|
C1CCC(=O)NCC1
|
C6H11NO
| ||||
MOL_0091
|
C1CCC(=NO)C1
|
C5H9NO
| ||||
MOL_0092
|
CN1CCOCC1
|
C5H11NO
| ||||
MOL_0093
|
C1=CC=C2C(=C1)C3=CC=CC=C3C4=CC=CC=C24
|
C18H12
| ||||
MOL_0094
|
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O
|
C14H8O2
| ||||
MOL_0095
|
C1=CC=C(C=C1)CO
|
C7H8O
| ||||
MOL_0096
|
C1=CC=C2C(=C1)C=CS2
|
C8H6S
| ||||
MOL_0097
|
CC1=CN=CN1
|
C4H6N2
| ||||
MOL_0098
|
CCCC1=CC=CS1
|
C7H10S
| ||||
MOL_0099
|
CC(=O)C1=CC=CS1
|
C6H6OS
| ||||
MOL_0100
|
C1=COC(=C1)C(=O)O
|
C5H4O3
|
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