Datasets:
yairschiff
/
qm9

Dataset card Viewer Files Community
1
num_atoms
int64
3
29
atomic_symbols
sequencelengths
3
29
pos
sequencelengths
3
29
charges
sequencelengths
3
29
harmonic_oscillator_frequencies
sequencelengths
3
150
smiles
stringlengths
1
28
inchi
stringlengths
17
86
A
float64
0
620k
B
float64
0.34
438
C
float64
0.33
283
mu
float64
0
29.6
alpha
float64
6.31
197
homo
float64
-0.43
-0.1
lumo
float64
-0.18
0.19
gap
float64
0.02
0.62
r2
float64
19
3.37k
zpve
float64
0.02
0.27
u0
float64
-714.57
-40.48
u
float64
-714.56
-40.48
h
float64
-714.56
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g
float64
-714.6
-40.5
cv
float64
6
47
canonical_smiles
stringlengths
1
34
logP
float64
-4.91
3.76
qed
float64
0.12
0.67
np_score
float64
-3.74
4.19
sa_score
float64
1
7.88
ring_count
int64
0
8
R3
int64
0
3
R4
int64
0
6
R5
int64
0
5
R6
int64
0
4
R7
int64
0
4
R8
int64
0
2
R9
int64
0
1
single_bond
int64
0
13
double_bond
int64
0
4
triple_bond
int64
0
4
aromatic_bond
int64
0
10
5
[ "C", "H", "H", "H", "H" ]
[ [ -0.0126981359, 1.0858041578, 0.0080009958 ], [ 0.002150416, -0.0060313176, 0.0019761204 ], [ 1.0117308433, 1.4637511618, 0.0002765748 ], [ -0.540815069, 1.4475266138, -0.8766437152 ], [ -0.5238136345, 1.4379326443, 0.9063972942 ] ]
[ -0.535689, 0.133921, 0.133922, 0.133923, 0.133923 ]
[ 1341.307, 1341.3284, 1341.365, 1562.6731, 1562.7453, 3038.3205, 3151.6034, 3151.6788, 3151.7078 ]
C
InChI=1S/CH4/h1H4
157.7118
157.70997
157.70699
0
13.21
-0.3877
0.1171
0.5048
35.3641
0.044749
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6.469
C
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0
7.328415
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0
0
0
0
0
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[ "N", "H", "H", "H" ]
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[ -0.707143, 0.235712, 0.235712, 0.23572 ]
[ 1103.8733, 1684.1158, 1684.3072, 3458.7145, 3575.2414, 3575.3343 ]
N
InChI=1S/H3N/h1H3
293.60975
293.54111
191.39397
1.6256
9.46
-0.257
0.0829
0.3399
26.1563
0.034358
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N
0.162
0.397555
0
6.667815
0
0
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0
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3
[ "O", "H", "H" ]
[ [ -0.0343604951, 0.9775395708, 0.0076015923 ], [ 0.0647664923, 0.0205721989, 0.0015346341 ], [ 0.8717903737, 1.3007924048, 0.0006931336 ] ]
[ -0.589706, 0.294853, 0.294853 ]
[ 1671.4222, 3803.6305, 3907.698 ]
O
InChI=1S/H2O/h1H2
799.58812
437.90386
282.94545
1.8511
6.31
-0.2928
0.0687
0.3615
19.0002
0.021375
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6.002
O
-0.8247
0.327748
0
5.868477
0
0
0
0
0
0
0
0
0
0
0
0
4
[ "C", "C", "H", "H" ]
[ [ 0.5995394918, 0, 1 ], [ -0.5995394918, 0, 1 ], [ -1.6616385861, 0, 1 ], [ 1.6616385861, 0, 1 ] ]
[ -0.207019, -0.207019, 0.207019, 0.207019 ]
[ 549.7648, 549.7648, 795.2713, 795.2713, 2078.1131, 3455.8096, 3557.8599 ]
C#C
InChI=1S/C2H2/c1-2/h1-2H
0
35.610036
35.610036
0
16.28
-0.2845
0.0506
0.3351
59.5248
0.026841
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8.574
C#C
0.2494
0.332926
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0
0
0
0
0
0
0
0
0
0
1
0
3
[ "C", "N", "H" ]
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[ -0.049656, -0.188473, 0.238128 ]
[ 799.0101, 799.0101, 2198.4393, 3490.3686 ]
C#N
InChI=1S/CHN/c1-2/h1H
0
44.593883
44.593883
2.8937
12.99
-0.3604
0.0191
0.3796
48.7476
0.016601
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C#N
0.13978
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[ "C", "O", "H", "H" ]
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[ -0.031232, -0.165864, 0.098548, 0.098548 ]
[ 1201.9838, 1272.5136, 1544.4691, 1846.4364, 2882.3231, 2929.819 ]
C=O
InChI=1S/CH2O/c1-2/h1H2
285.48839
38.9823
34.29892
2.1089
14.18
-0.267
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0.2263
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0.026603
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C=O
-0.1849
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0
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0
0
0
0
0
0
1
0
0
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[ "C", "C", "H", "H", "H", "H", "H", "H" ]
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[ -0.345672, -0.345672, 0.115222, 0.115225, 0.115225, 0.115225, 0.115222, 0.115225 ]
[ 308.9725, 822.3972, 822.7794, 1003.6498, 1221.5079, 1221.9354, 1409.4025, 1422.7633, 1502.2478, 1502.5606, 1507.3116, 1507.9634, 3034.5722, 3035.9131, 3086.4825, 3086.5555, 3111.4684, 3111.5421 ]
CC
InChI=1S/C2H6/c1-2/h1-2H3
80.46225
19.90649
19.90633
0
23.95
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0.1041
0.4426
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CC
1.0262
0.372786
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0
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0
6
[ "C", "O", "H", "H", "H", "H" ]
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[ -0.22018, -0.403148, 0.102778, 0.102783, 0.131574, 0.286193 ]
[ 324.3956, 1056.1405, 1093.6834, 1175.9126, 1389.2644, 1486.4569, 1495.0811, 1513.3431, 2980.1707, 3024.4878, 3106.7864, 3832.1018 ]
CO
InChI=1S/CH4O/c1-2/h2H,1H3
127.83497
24.85872
23.97872
1.5258
16.97
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0.0784
0.3437
83.794
0.051208
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8.751
CO
-0.3915
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0.478629
2.701045
0
0
0
0
0
0
0
0
1
0
0
0
7
[ "C", "C", "C", "H", "H", "H", "H" ]
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[ -0.493017, 0.286586, -0.443025, 0.151087, 0.151092, 0.151097, 0.196182 ]
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CC#C
InChI=1S/C3H4/c1-3-2/h1H,2H3
160.28041
8.59323
8.59321
0.7156
28.78
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C#CC
0.6395
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0
0
0
0
0
0
0
0
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0
1
0
6
[ "C", "C", "N", "H", "H", "H" ]
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[ -0.490926, 0.247402, -0.285473, 0.17634, 0.176328, 0.176329 ]
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CC#N
InChI=1S/C2H3N/c1-2-3/h1H3
159.03567
9.22327
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24.45
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160.7223
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CC#N
0.52988
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1
0
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[ "C", "C", "O", "H", "H", "H", "H" ]
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[ -0.450261, 0.172035, -0.225955, 0.14545, 0.143233, 0.143262, 0.072236 ]
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CC=O
InChI=1S/C2H4O/c1-2-3/h2H,1H3
57.22434
10.11122
9.07368
2.5682
25.11
-0.254
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0.055355
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11.219
CC=O
0.2052
0.355008
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1
1
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0
6
[ "N", "C", "O", "H", "H", "H" ]
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NC=O
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)
73.8472
11.34793
9.83639
3.7286
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NC=O
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[ "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]
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CCC
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
29.45018
8.37701
7.42076
0.0597
34.75
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0.0949
0.4179
227.1361
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14.84
CCC
1.4163
0.385471
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[ "C", "C", "O", "H", "H", "H", "H", "H", "H" ]
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CCO
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
35.09545
9.3686
8.1497
1.4131
27.87
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13.546
CCO
-0.0014
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[ "C", "O", "C", "H", "H", "H", "H", "H", "H" ]
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[ -0.223408, -0.211337, -0.223408, 0.101236, 0.101229, 0.126612, 0.101236, 0.101229, 0.126612 ]
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COC
InChI=1S/C2H6O/c1-3-2/h1-2H3
39.37691
10.04033
8.90353
1.1502
28.13
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0.091
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12.934
COC
0.2626
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[ "C", "C", "C", "H", "H", "H", "H", "H", "H" ]
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CC(C)O
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CCC#C
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3
27.39459
4.53005
4.08342
0.7067
40.09
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333.9589
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17.13
C#CCC
1.0296
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[ "C", "C", "C", "N", "H", "H", "H", "H", "H" ]
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[ -0.373327, -0.307059, 0.256037, -0.303521, 0.1439, 0.143916, 0.129448, 0.155281, 0.155324 ]
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CCC#N
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
28.0016
4.67752
4.21765
3.9233
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14.988
CCC#N
0.91998
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[ "N", "C", "C", "N", "H", "H", "H", "H" ]
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NCC#N
InChI=1S/C2H4N2/c3-1-2-4/h1,3H2
32.19893
4.76299
4.30696
4.4361
31.81
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N#CCN
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[ -0.407684, -0.207413, 0.329634, -0.448481, 0.291585, 0.119691, 0.119691, 0.202977 ]
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OCC#C
InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
35.11615
4.66117
4.22354
1.7211
33.1
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15.855
C#CCO
-0.3881
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0.289779
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[ "O", "C", "C", "N", "H", "H", "H" ]
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OCC#N
InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2
35.93172
4.83443
4.37827
4.6788
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N#CCO
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[ "C", "C", "C", "O", "H", "H", "H", "H", "H", "H" ]
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[ -0.387341, -0.250334, 0.17153, -0.235438, 0.133699, 0.129417, 0.125051, 0.121908, 0.124193, 0.067314 ]
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CCC=O
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
26.14564
4.2893
4.12773
2.6741
35.83
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333.3276
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15.954
CCC=O
0.5953
0.40326
1.072309
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[ -0.327715, -0.262137, 0.159678, -0.32011, 0.128473, 0.12846, 0.173249, 0.248025, 0.072077 ]
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CNC=O
InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)
19.98749
6.11589
4.82584
3.7071
32.78
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279.7863
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15.058
CNC=O
-0.6378
0.399917
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[ "C", "O", "C", "O", "H", "H", "H", "H" ]
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COC=O
InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3
48.62351
4.67298
4.38187
3.92
29.47
-0.2814
0.0074
0.2888
293.917
0.061327
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13.885
COC=O
-0.2108
0.391226
1.311482
2.949062
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[ "O", "C", "C", "O", "H", "H", "H", "H" ]
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[ -0.404641, -0.143592, 0.120718, -0.223592, 0.293628, 0.124725, 0.147144, 0.08561 ]
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OCC=O
InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2
36.49282
4.31175
4.04493
1.7341
28.53
-0.2537
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0.2196
303.8129
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14.78
O=CCO
-0.8224
0.401211
1.938471
3.02
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14
[ "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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CCCC
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
23.44662
3.60588
3.38683
0
45.71
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0.0937
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426.2996
0.131708
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19.668
CCCC
1.8064
0.431024
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[ "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]
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CCCO
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
26.59789
3.79186
3.53779
1.3402
38.61
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0.081
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382.8628
0.108241
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18.431
CCCO
0.3887
0.463784
0.67156
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12
[ "C", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]
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CCOC
InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3
28.29567
4.14901
3.88349
1.0363
39.34
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0.0925
0.3428
368.9331
0.107895
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17.888
CCOC
0.6527
0.431501
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1.945708
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CC1CC1
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CC1CO1
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CN1CC1
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C1CCC1
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C1COC1
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CC(C)=NO
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CNC(C)=O
InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)
10.01185
3.84195
2.87635
3.5402
43.61
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0.0387
0.2805
458.9803
0.101735
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20.967
CNC(C)=O
-0.2477
0.420717
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1.913396
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[ "C", "N", "C", "N", "O", "H", "H", "H", "H", "H", "H" ]
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[ -0.320553, -0.3263, 0.44315, -0.559814, -0.385845, 0.11875, 0.120168, 0.167942, 0.23865, 0.244639, 0.259213 ]
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CNC(N)=O
InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)
10.44045
4.04692
2.98547
3.5648
39.51
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0.0599
0.3034
428.404
0.091713
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20.274
CNC(N)=O
-0.7155
0.391332
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2.11881
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0
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3
1
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12
[ "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H" ]
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[ -0.222029, -0.225889, 0.400525, -0.457987, -0.524658, 0.135613, 0.135604, 0.122801, 0.145967, 0.125501, 0.145966, 0.218587 ]
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COC(C)=N
InChI=1S/C3H7NO/c1-3(4)5-2/h4H,1-2H3
9.69683
4.1533
3.01703
1.1876
43.57
-0.2595
0.0352
0.2948
443.1687
0.102062
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20.256
COC(C)=N
0.62997
0.330854
0.748575
2.814051
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0
0
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0
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3
1
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11
[ "C", "O", "C", "C", "O", "H", "H", "H", "H", "H", "H" ]
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[ -0.234953, -0.225006, 0.429062, -0.47714, -0.349916, 0.139619, 0.139618, 0.131082, 0.149753, 0.148133, 0.149749 ]
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COC(C)=O
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
10.20392
4.16834
3.07281
1.7569
39.33
-0.2685
0.0174
0.2859
427.6606
0.089436
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19.501
COC(C)=O
0.1793
0.382967
0.536306
1.736316
0
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0
0
0
0
0
0
3
1
0
0
10
[ "C", "O", "C", "N", "O", "H", "H", "H", "H", "H" ]
[ [ -0.0264577138, 1.3830575346, 0.0208565982 ], [ 0.041395659, -0.0443950268, -0.0027745202 ], [ 0.6677533829, -0.5600162492, -1.0900034378 ], [ 0.7260506332, -1.922199833, -0.9882295382 ], [ 1.1295238124, 0.0964814339, -1.993221805 ], [ 0.9752977936, 1.820443067, 0.0238730558 ], [ -0.5708569818, 1.7621462071, -0.8479042532 ], [ -0.5541072228, 1.6383573051, 0.9404359441 ], [ 0.1266269616, -2.3840158969, -0.3256692892 ], [ 0.9723006956, -2.4179842118, -1.8273257347 ] ]
[ -0.228597, -0.246674, 0.4969, -0.561385, -0.39876, 0.139341, 0.138165, 0.12841, 0.264178, 0.268422 ]
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COC(N)=O
InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)
10.68182
4.39532
3.17969
2.329
35.5
-0.2669
0.0575
0.3244
398.5908
0.079271
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19.084
COC(N)=O
-0.2885
0.429862
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2.100747
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0
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0
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0
3
1
0
0
10
[ "N", "C", "O", "C", "O", "H", "H", "H", "H", "H" ]
[ [ -0.0811560708, 1.3180702605, 0.0127674216 ], [ 0.0544225853, -0.0447773257, 0.0815538817 ], [ 1.1216307352, -0.5978394955, 0.2094055294 ], [ -1.2868778639, -0.7901164217, 0.0617843484 ], [ -1.0460511353, -2.1395419501, -0.2395715766 ], [ 0.7662336557, 1.8599112849, -0.0448342532 ], [ -0.9302134621, 1.745674475, -0.3156561516 ], [ -1.7455969616, -0.6552133421, 1.0552669959 ], [ -1.960260612, -0.311492219, -0.6702625628 ], [ -1.8563729606, -2.6301764562, -0.0762547829 ] ]
[ -0.523012, 0.39199, -0.32629, -0.169518, -0.388483, 0.262297, 0.254603, 0.11645, 0.089374, 0.292589 ]
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NC(=O)CO
InChI=1S/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)
10.20696
3.93135
2.9219
4.5676
35.87
-0.246
0.0273
0.2733
418.5967
0.078222
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20.089
NC(=O)CO
-1.536
0.396623
0.407176
2.27896
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0
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0
3
1
0
0
10
[ "N", "H", "H", "H", "C", "C", "O", "O", "H", "H" ]
[ [ 0.0183810043, 0.9305735658, 0.0494305752 ], [ -0.7067450554, 0.5611679846, -0.5555013419 ], [ 0.6824830658, 0.1843000154, 0.2148709866 ], [ 0.2192808353, 2.798585581, -0.3267058478 ], [ -0.5458691443, 1.4468858549, 1.3027458606 ], [ -0.8046697453, 2.9603056855, 1.2105283501 ], [ -0.2146882188, 3.5364888393, 0.155316873 ], [ -1.4529567584, 3.5633861829, 2.0214352751 ], [ -1.4766257881, 0.9651218317, 1.6207216946 ], [ 0.1778120948, 1.303242859, 2.1115717646 ] ]
[ -0.524952, 0.251735, 0.251132, 0.305853, -0.299893, 0.419793, -0.359371, -0.332036, 0.138415, 0.149323 ]
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[NH3+]CC([O-])=O
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
10.14389
4.0714
3.02223
5.3004
35.19
-0.2527
0.0208
0.2735
408.0279
0.080317
-284.372483
-284.367172
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-284.40095
17.931
[NH3+]CC(=O)[O-]
-3.0218
0.360155
-0.321871
5.586995
0
0
0
0
0
0
0
0
3
1
0
0
15
[ "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0012130938, 1.5494383795, 0.0195241535 ], [ -0.0008371243, 0.0169912989, -0.0337470421 ], [ -1.4246016284, -0.5500306078, 0.006703726 ], [ 0.7414980048, -0.494638405, -1.2682546061 ], [ 2.0914759702, -0.0569419007, -1.199748894 ], [ 1.0207979332, 1.9372446799, -0.0348900499 ], [ -0.5659313486, 1.9684478038, -0.8212221272 ], [ -0.4601438127, 1.9119237886, 0.943898841 ], [ 0.5496530746, -0.3580898289, 0.8397885535 ], [ -2.0069493847, -0.2164537714, -0.8608423581 ], [ -1.4244376692, -1.6454424591, 0.0078949397 ], [ -1.9529544829, -0.215054559, 0.9047398024 ], [ 0.6857064618, -1.5948877634, -1.302165405 ], [ 0.2454968011, -0.112888155, -2.1771329998 ], [ 2.5378802413, -0.3281258906, -2.0066055138 ] ]
[ -0.379054, 0.053286, -0.392905, -0.058665, -0.423904, 0.13155, 0.103727, 0.105087, 0.081952, 0.111301, 0.109441, 0.114276, 0.079459, 0.078977, 0.285471 ]
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CC(C)CO
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
7.57282
3.5255
2.65861
1.3149
49.26
-0.2629
0.0789
0.3418
516.4357
0.136209
-233.551389
-233.544542
-233.543598
-233.581067
23.924
CC(C)CO
0.6347
0.48348
0.706801
1.858238
0
0
0
0
0
0
0
0
4
0
0
0
13
[ "C", "C", "O", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.027751673, 1.5342143343, 0.0065115145 ], [ 0.0834324601, 0.0121827739, 0.0525898593 ], [ 0.9585639226, -0.4820071004, -0.966941128 ], [ 0.697675738, -0.4951645124, 1.3594881173 ], [ 2.0224706156, -0.028425302, 1.5222218588 ], [ 0.9433376279, 1.9884143362, 0.2184158917 ], [ -0.3732051553, 1.8735404135, -0.977169084 ], [ -0.7477381715, 1.8925639358, 0.7492685346 ], [ -0.9167184788, -0.4369703559, -0.0604052842 ], [ 0.7672671003, -0.0141217672, -1.7850204274 ], [ 0.1165000206, -0.1335191383, 2.2139243056 ], [ 0.6581468496, -1.5956344531, 1.3627447358 ], [ 2.4637856639, -0.2276247643, 0.6869843061 ] ]
[ -0.402812, 0.123922, -0.44843, -0.043244, -0.424021, 0.136831, 0.102459, 0.119837, 0.064944, 0.286136, 0.103922, 0.092058, 0.288398 ]
[ 147.1393, 237.039, 264.5129, 295.6534, 357.2574, 427.9082, 479.1988, 660.7287, 810.3733, 924.6931, 943.1312, 1010.4262, 1084.0293, 1120.2195, 1145.8076, 1202.3574, 1276.1159, 1365.38, 1381.6364, 1403.6127, 1422.7554, 1439.129, 1487.6473, 1500.1966, 1504.4071, 2968.0732, 2989.2125, 3031.2232, 3079.395, 3096.1496, 3130.1176, 3781.5996, 3831.6797 ]
CC(O)CO
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
6.6508
4.19317
3.39441
2.2854
42.01
-0.2597
0.0631
0.3228
438.3028
0.11345
-269.479234
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22.072
CC(O)CO
-0.6405
0.435835
1.112945
2.600648
0
0
0
0
0
0
0
0
4
0
0
0
17
[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0587903495, 1.5617416888, -0.0194523998 ], [ -0.015440239, 0.0318230557, 0.0030833151 ], [ -1.4410323712, -0.5486202833, 0.0502862937 ], [ -1.4077700736, -2.0723102963, -0.1301201031 ], [ -2.1840052889, -0.1765975855, 1.3411430253 ], [ 1.0943563772, 1.9023360681, -0.1190007232 ], [ -0.5068956631, 1.9721731864, -0.8638809838 ], [ -0.3440795055, 2.0062808225, 0.8957952222 ], [ 0.4892675776, -0.3601121367, -0.8895390153 ], [ 0.5525493766, -0.3513944606, 0.8626988712 ], [ -2.0003157459, -0.1215368245, -0.7955968405 ], [ -0.8550113065, -2.5506581045, 0.6877543828 ], [ -2.4178751337, -2.495436282, -0.1372012715 ], [ -0.91928762, -2.3536380198, -1.0691401439 ], [ -3.1910019738, -0.6069955903, 1.3513705072 ], [ -1.651972936, -0.5601058436, 2.2206348063 ], [ -2.2879375936, 0.9057513156, 1.4607957173 ] ]
[ -0.387938, -0.149106, 0.064453, -0.385907, -0.379515, 0.110263, 0.111626, 0.116928, 0.088911, 0.089184, 0.067691, 0.109814, 0.106915, 0.107372, 0.108307, 0.10895, 0.112053 ]
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CCC(C)C
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
7.26511
3.32874
2.54491
0.0618
56.26
-0.3085
0.085
0.3934
565.8412
0.159632
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25.169
CCC(C)C
2.0524
0.444441
0.034254
1.682719
0
0
0
0
0
0
0
0
4
0
0
0
15
[ "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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CCC(C)O
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3
8.11598
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CCC(C)O
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COC(C)C
InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3
7.55335
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CC1(C)CC1
InChI=1S/C5H10/c1-5(2)3-4-5/h3-4H2,1-2H3
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CC1(C)CO1
InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3
6.49534
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CC1(O)CC1
InChI=1S/C4H8O/c1-4(5)2-3-4/h5H,2-3H2,1H3
6.57648
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CC1(O)CC1
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N=C1CCO1
InChI=1S/C3H5NO/c4-3-1-2-5-3/h4H,1-2H2
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O=C1CCC1
InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2
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O=C1CCN1
InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)
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InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
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