inchi
stringlengths
17
86
smiles
stringlengths
1
28
rotational_constant_a
float64
0
620k
rotational_constant_b
float64
0.34
438
rotational_constant_c
float64
0.33
283
dipole_moment
float64
0
29.6
polarizability
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
zero_point_energy
float64
0.02
0.27
u0
float64
-714.57
-40.48
u298
float64
-714.56
-40.48
h298
float64
-714.56
-40.48
g298
float64
-714.6
-40.5
heat_capacity
float64
6
47
InChI=1S/C4H6N2/c1-3-4(2-5)6-3/h3-4,6H,1H3/t3-,4+/m1/s1
CC1NC1C#N
6.46428
2.88269
2.26314
4.7574
51.08
-0.2776
0.016
0.2936
564.4965
0.09686
-265.401151
-265.395097
-265.394153
-265.430631
21.255
InChI=1S/C5H6O/c1-3-5-4(2)6-5/h1,4-5H,2H3/t4-,5+/m1/s1
CC1OC1C#C
6.69318
2.83589
2.25456
1.7653
52.44
-0.2601
0.0209
0.281
570.9634
0.094333
-269.176979
-269.170664
-269.16972
-269.206571
22.566
InChI=1S/C4H5NO/c1-3-4(2-5)6-3/h3-4H,1H3/t3-,4+/m1/s1
CC1OC1C#N
6.69577
2.91901
2.30451
3.7031
47.35
-0.2985
-0.0034
0.2951
546.1016
0.083973
-285.281493
-285.275526
-285.274582
-285.310917
20.526
InChI=1S/C5H7N/c1-3-5-4-6(5)2/h1,5H,4H2,2H3/t5-,6?/m1/s1
CN1CC1C#C
6.6252
2.92578
2.32381
0.9125
56.55
-0.2293
0.0338
0.2631
568.893
0.106781
-249.285024
-249.278639
-249.277695
-249.314555
23.195
InChI=1S/C4H6N2/c1-6-3-4(6)2-5/h4H,3H2,1H3/t4-,6?/m1/s1
CN1CC1C#N
6.63385
3.00975
2.37975
3.0219
51.35
-0.2579
0.0112
0.2692
543.9463
0.096563
-265.391486
-265.38548
-265.384535
-265.420818
21.063
InChI=1S/C5H6O/c1-2-4-3-5(4)6/h1,4-6H,3H2/t4-,5+/m1/s1
OC1CC1C#C
6.3441
3.06012
2.36016
1.2269
52.51
-0.2506
0.0359
0.2864
545.6297
0.094612
-269.177232
-269.17084
-269.169895
-269.206904
23.083
InChI=1S/C4H5NO/c5-2-3-1-4(3)6/h3-4,6H,1H2/t3-,4-/m0/s1
OC1CC1C#N
6.56461
2.98095
2.34689
4.0674
47.52
-0.278
0.0249
0.3029
534.1305
0.08473
-285.284456
-285.2786
-285.277655
-285.313705
20.749
InChI=1S/C5H8O/c1-4-2-5(4)3-6/h3-5H,2H2,1H3/t4-,5-/m0/s1
CC1CC1C=O
6.66589
2.4248
2.01739
3.3091
55.07
-0.2446
-0.0158
0.2288
637.5147
0.118807
-270.434394
-270.427936
-270.426992
-270.464394
22.99
InChI=1S/C4H7NO/c1-4-2-5(4)3-6/h3-4H,2H2,1H3/t4-,5?/m0/s1
CC1CN1C=O
6.88653
2.7336
2.31906
3.6028
51.56
-0.2505
0.0039
0.2544
574.3964
0.10755
-286.48657
-286.480311
-286.479366
-286.516357
21.744
InChI=1S/C4H7NO/c1-3-4(2-6)5-3/h2-5H,1H3/t3-,4+/m1/s1
CC1NC1C=O
6.92044
2.46124
2.05055
3.196
51.36
-0.2482
-0.0262
0.222
616.9206
0.107279
-286.474509
-286.468144
-286.4672
-286.50452
22.227
InChI=1S/C4H6O2/c1-3-4(2-5)6-3/h2-4H,1H3/t3-,4+/m1/s1
CC1OC1C=O
5.82523
3.24687
2.56193
3.1275
47.64
-0.2601
-0.0431
0.2169
529.1334
0.094493
-306.353871
-306.347682
-306.346738
-306.383531
21.263
InChI=1S/C4H7NO/c1-5-2-4(5)3-6/h3-4H,2H2,1H3/t4-,5?/m0/s1
CN1CC1C=O
5.71808
3.36103
2.64621
1.4054
51.92
-0.2353
-0.0384
0.1969
527.941
0.107142
-286.46347
-286.45723
-286.456285
-286.493035
21.853
InChI=1S/C4H6O2/c5-2-3-1-4(3)6/h2-4,6H,1H2/t3-,4-/m0/s1
OC1CC1C=O
7.11842
2.52096
2.1016
4.3878
47.84
-0.2437
-0.0148
0.2289
586.8932
0.095101
-306.355655
-306.349478
-306.348534
-306.385395
21.753
InChI=1S/C5H10O/c1-4-2-5(4)3-6/h4-6H,2-3H2,1H3/t4-,5-/m0/s1
CC1CC1CO
6.93163
2.19523
1.89616
1.3825
57.04
-0.2572
0.0794
0.3366
693.1326
0.142338
-271.614051
-271.606889
-271.605945
-271.644868
25.586
InChI=1S/C4H9NO/c1-3-4(2-6)5-3/h3-6H,2H2,1H3/t3-,4+/m1/s1
CC1NC1CO
7.16614
2.26831
2.01306
2.3104
53.26
-0.2467
0.072
0.3186
656.974
0.131723
-287.660591
-287.653782
-287.652837
-287.691203
24.284
InChI=1S/C4H8O2/c1-3-4(2-5)6-3/h3-5H,2H2,1H3/t3-,4+/m1/s1
CC1OC1CO
7.62733
2.2553
2.01567
2.0793
49.75
-0.2622
0.0801
0.3423
644.5398
0.118625
-307.54321
-307.53641
-307.535466
-307.573837
23.742
InChI=1S/C6H12/c1-3-6-4-5(6)2/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
CCC1CC1C
6.69746
2.14548
1.86009
0.117
64.01
-0.263
0.094
0.357
743.8195
0.165775
-235.694798
-235.687424
-235.686479
-235.72575
26.871
InChI=1S/C5H10O/c1-2-4-3-5(4)6/h4-6H,2-3H2,1H3/t4-,5+/m0/s1
CCC1CC1O
6.86289
2.25726
1.95048
1.2983
56.83
-0.2517
0.0822
0.3338
686.1164
0.142271
-271.617434
-271.610415
-271.609471
-271.647992
25.546
InChI=1S/C5H11N/c1-3-5-4-6(5)2/h5H,3-4H2,1-2H3/t5-,6?/m0/s1
CCC1CN1C
5.66502
2.6546
2.10535
1.2559
60.65
-0.22
0.0865
0.3065
665.4811
0.154112
-251.726162
-251.719021
-251.718077
-251.756782
25.815
InChI=1S/C5H10O/c1-3-5-4(2)6-5/h4-5H,3H2,1-2H3/t4-,5+/m0/s1
CCC1OC1C
7.38907
2.19903
1.96031
1.7551
57.13
-0.2567
0.0971
0.3538
697.2201
0.141773
-271.622821
-271.615682
-271.614738
-271.653657
25.244
InChI=1S/C5H11N/c1-3-6-4-5(6)2/h5H,3-4H2,1-2H3/t5-,6?/m1/s1
CCN1CC1C
7.05136
2.30446
1.97525
1.1836
61.07
-0.2199
0.0929
0.3128
698.3614
0.153906
-251.729571
-251.722367
-251.721423
-251.760315
25.937
InChI=1S/C4H9NO/c1-5-2-4(5)3-6/h4,6H,2-3H2,1H3/t4-,5?/m0/s1
CN1CC1CO
7.39312
2.28821
1.96985
2.1379
53.82
-0.2232
0.0695
0.2927
657.2536
0.130565
-287.644079
-287.637059
-287.636114
-287.674798
24.591
InChI=1S/C5H10O/c1-4-3-5(4)6-2/h4-5H,3H2,1-2H3/t4-,5+/m1/s1
COC1CC1C
6.71147
2.48794
2.11039
0.9946
57.42
-0.2416
0.093
0.3346
657.4178
0.141831
-271.608843
-271.601738
-271.600794
-271.639467
25.184
InChI=1S/C4H8O2/c1-6-4-2-3(4)5/h3-5H,2H2,1H3/t3-,4+/m1/s1
COC1CC1O
5.89878
3.01749
2.33352
1.6821
49.79
-0.2289
0.0739
0.3028
577.6746
0.118463
-307.529289
-307.52268
-307.521736
-307.559352
23.699
InChI=1S/C4H8O2/c5-2-3-1-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1
OCC1CC1O
7.09242
2.32143
1.99737
1.0353
49.8
-0.25
0.079
0.329
634.7594
0.11882
-307.536915
-307.530074
-307.52913
-307.567447
24.284
InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3
CC(=O)C1CC1
7.20671
2.61755
2.28942
2.6757
54.41
-0.2425
-0.0086
0.2339
601.0355
0.118794
-270.446608
-270.440064
-270.43912
-270.476956
23.02
InChI=1S/C4H7NO/c1-3(6)4-2-5-4/h4-5H,2H2,1H3/t4-/m1/s1
CC(=O)C1CN1
7.41334
2.70699
2.32818
2.4621
50.98
-0.257
-0.0237
0.2334
575.1919
0.107728
-286.486509
-286.480161
-286.479216
-286.51658
21.929
InChI=1S/C4H6O2/c1-3(5)4-2-6-4/h4H,2H2,1H3/t4-/m1/s1
CC(=O)C1CO1
6.85154
2.84394
2.33507
2.0825
46.79
-0.251
-0.027
0.224
553.6096
0.094448
-306.361448
-306.355078
-306.354134
-306.391783
21.502
InChI=1S/C4H7NO/c1-4(6)5-2-3-5/h2-3H2,1H3
CC(=O)N1CC1
6.6552
3.12376
2.30532
3.0813
51.15
-0.2455
0.0075
0.253
562.6793
0.107159
-286.492357
-286.485815
-286.484871
-286.52312
22.044
InChI=1S/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)
NC(=O)C1CC1
7.46591
2.71457
2.35807
3.4477
50.64
-0.2454
0.033
0.2784
567.2524
0.10842
-286.517424
-286.510949
-286.510005
-286.547621
22.773
InChI=1S/C3H6N2O/c4-3(6)2-1-5-2/h2,5H,1H2,(H2,4,6)/t2-/m1/s1
NC(=O)C1CN1
7.71528
2.80429
2.40124
3.5751
47.16
-0.2521
0.0176
0.2697
541.7218
0.097486
-302.557878
-302.551643
-302.550699
-302.587728
21.626
InChI=1S/C3H5NO2/c4-3(5)2-1-6-2/h2H,1H2,(H2,4,5)/t2-/m1/s1
NC(=O)C1CO1
7.51963
2.90459
2.40633
2.4867
42.9
-0.2507
0.012
0.2627
523.6706
0.084825
-322.435505
-322.429655
-322.42871
-322.464827
20.679
InChI=1S/C3H6N2O/c4-3(6)5-1-2-5/h1-2H2,(H2,4,6)
NC(=O)N1CC1
7.06864
3.21566
2.41699
3.0016
47.01
-0.2459
0.0373
0.2831
527.9789
0.097247
-302.558699
-302.552674
-302.55173
-302.588453
21.345
InChI=1S/C6H12/c1-5(2)6-3-4-6/h5-6H,3-4H2,1-2H3
CC(C)C1CC1
5.6833
2.57368
1.96324
0.0271
63.63
-0.2725
0.0939
0.3665
699.4861
0.165637
-235.695309
-235.68805
-235.687106
-235.725942
26.909
InChI=1S/C5H10O/c1-4(2)5-3-6-5/h4-5H,3H2,1-2H3/t5-/m1/s1
CC(C)C1CO1
5.81881
2.78085
2.29593
1.7161
56.23
-0.2618
0.0883
0.3501
620.6879
0.142058
-271.61643
-271.609509
-271.608565
-271.646826
24.967
InChI=1S/C5H11N/c1-5(2)6-3-4-6/h5H,3-4H2,1-2H3
CC(C)N1CC1
5.80625
2.85249
2.11206
1.0303
60.85
-0.2299
0.0898
0.3196
650.5166
0.153893
-251.731545
-251.724533
-251.723589
-251.761786
25.853
InChI=1S/C5H10O/c1-4(6)5-2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
CC(O)C1CC1
6.01713
2.59419
2.00512
1.5102
56.58
-0.2585
0.0791
0.3376
658.5353
0.142089
-271.619912
-271.612845
-271.611901
-271.650485
25.76
InChI=1S/C4H9NO/c1-3(6)4-2-5-4/h3-6H,2H2,1H3/t3-,4-/m1/s1
CC(O)C1CN1
6.30735
2.76922
2.37269
2.731
52.97
-0.2355
0.0627
0.2983
593.3138
0.13137
-287.661454
-287.654667
-287.653723
-287.691623
24.483
InChI=1S/C4H8O2/c1-3(5)4-2-6-4/h3-5H,2H2,1H3/t3-,4-/m1/s1
CC(O)C1CO1
6.45091
2.82383
2.41929
1.5413
49.27
-0.265
0.0859
0.351
573.6363
0.118887
-307.545457
-307.539022
-307.538078
-307.57526
23.351
InChI=1S/C6H10/c1-2-6(3-1)4-5-6/h1-5H2
C1CC11CCC1
7.19567
2.94512
2.66214
0.1291
60.62
-0.2618
0.0944
0.3562
568.3062
0.143903
-234.472577
-234.4667
-234.465756
-234.50179
22.515
InChI=1S/C5H8O/c1-2-5(1)3-4-6-5/h1-4H2
C1CC11CCO1
7.74808
3.11668
2.80799
1.6374
53.44
-0.224
0.0811
0.3051
524.6466
0.119866
-270.394284
-270.388609
-270.387665
-270.423475
20.986
InChI=1S/C5H8O/c1-2-5(1)3-6-4-5/h1-4H2
C1CC11COC1
7.87479
2.95258
2.68219
1.8251
53.32
-0.241
0.0696
0.3106
534.4491
0.120166
-270.389803
-270.384161
-270.383217
-270.418893
20.683
InChI=1S/C4H7NO/c1-4(5-1)2-6-3-4/h5H,1-3H2
C1NC11COC1
8.1915
3.01004
2.71509
1.9279
49.82
-0.2449
0.0588
0.3037
513.7183
0.108945
-286.43116
-286.425701
-286.424756
-286.460065
19.776
InChI=1S/C5H8O/c1-2-5(3-1)4-6-5/h1-4H2
C1OC11CCC1
7.69236
3.03473
2.71562
1.8101
53.28
-0.2579
0.0764
0.3343
531.2446
0.120036
-270.399529
-270.393975
-270.393031
-270.428396
20.831
InChI=1S/C4H6O2/c1-4(2-5-1)3-6-4/h1-3H2
C1OC11COC1
8.47292
3.05155
2.7368
1.7363
46.16
-0.2554
0.0656
0.3209
497.7555
0.096163
-306.313924
-306.308576
-306.307632
-306.342736
19.054
InChI=1S/C6H8/c1-2-6-3-5(1)4-6/h1-2,5-6H,3-4H2/t5-,6+
C1C2CC1C=C2
5.83369
4.67863
4.29188
0.1535
56.94
-0.2223
0.0181
0.2404
430.2843
0.122474
-233.260156
-233.255731
-233.254787
-233.287494
18.431
InChI=1S/C5H6O/c1-2-5-3-4(1)6-5/h1-2,4-5H,3H2/t4-,5+
C1C2OC1C=C2
6.23406
4.83811
4.45696
1.7949
49.13
-0.2346
0.0008
0.2354
397.1306
0.098138
-269.175627
-269.171364
-269.17042
-269.20288
17.166
InChI=1S/C6H10/c1-2-6-3-5(1)4-6/h5-6H,1-4H2/t5-,6+
C1C2CC1CC2
5.27135
4.42599
3.97117
0.047
59.48
-0.2957
0.0922
0.3879
471.6447
0.146796
-234.491176
-234.486445
-234.485501
-234.518869
19.641
InChI=1S/C5H8O/c1-4-2-5(1)6-3-4/h4-5H,1-3H2/t4-,5+
C1C2CC1OC2
5.60754
4.61367
4.23469
1.6503
52.41
-0.2355
0.0984
0.3339
432.4575
0.122543
-270.407057
-270.402557
-270.401612
-270.434586
18.239
InChI=1S/C5H8O/c1-2-5-3-4(1)6-5/h4-5H,1-3H2/t4-,5+
C1C2CCC1O2
5.58407
4.58758
4.13652
1.6655
52.01
-0.2427
0.0923
0.335
437.149
0.122563
-270.411205
-270.406628
-270.405684
-270.438825
18.387
InChI=1S/C6H10/c1-4-5-2-6(4)3-5/h4-6H,2-3H2,1H3/t4-,5-,6+
CC1C2CC1C2
6.86385
3.29296
3.06483
0.1283
60.85
-0.2892
0.1047
0.3939
531.2527
0.144734
-234.447743
-234.442324
-234.44138
-234.476188
21.437
InChI=1S/C5H8O/c1-3-4-2-5(3)6-4/h3-5H,2H2,1H3/t3-,4+,5-
CC1C2CC1O2
7.23422
3.33967
3.08029
1.993
53.28
-0.2338
0.0894
0.3232
501.501
0.120022
-270.359564
-270.354228
-270.353283
-270.387995
20.486
InChI=1S/C5H8O/c6-5-3-1-4(5)2-3/h3-6H,1-2H2/t3-,4+,5-
OC1C2CC1C2
7.03621
3.45239
3.19279
1.4563
53.19
-0.2526
0.0751
0.3278
484.8841
0.121175
-270.375081
-270.369961
-270.369017
-270.403214
20.256
InChI=1S/C4H6O2/c5-4-2-1-3(4)6-2/h2-5H,1H2/t2-,3+,4+
OC1C2CC1O2
7.4502
3.53716
3.25337
1.8437
46.16
-0.2388
0.0631
0.3019
452.7784
0.096525
-306.286325
-306.281284
-306.28034
-306.314443
19.211
InChI=1S/C5H8O/c1-2-4-6-5-3-1/h1-2H,3-5H2
C1CC=CCO1
5.08056
4.85085
2.70226
1.1836
54.57
-0.2427
0.0243
0.2671
504.8171
0.12179
-270.435807
-270.430526
-270.429581
-270.46427
19.969
InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2
C1CCC=CC1
4.72529
4.53743
2.54778
0.2447
61.37
-0.2343
0.0337
0.268
552.2096
0.145885
-234.520624
-234.515101
-234.514157
-234.549276
21.521
InChI=1S/C4H7NO/c1-2-5-4-6-3-1/h4H,1-3H2
C1COC=NC1
5.24143
5.03103
2.79755
2.2186
49.97
-0.2453
0.0278
0.2732
479.7591
0.111001
-286.504546
-286.49943
-286.498486
-286.532964
18.772
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
C1CCCCC1
4.29007
4.28816
2.44709
0
62.98
-0.2913
0.087
0.3783
593.5711
0.169722
-235.729507
-235.723729
-235.722785
-235.758349
23.005
InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
C1CCOCC1
4.66273
4.48592
2.58971
1.3202
56.25
-0.2429
0.0894
0.3324
545.362
0.146029
-271.646263
-271.640803
-271.639858
-271.67485
21.275
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
C1COCCO1
5.07767
4.68874
2.73815
0
49.61
-0.2351
0.0954
0.3304
498.9247
0.122092
-307.560718
-307.555511
-307.554567
-307.589116
19.679
InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2
C1COCOC1
4.99775
4.8056
2.7505
1.8428
49.04
-0.2601
0.0912
0.3513
497.6429
0.122388
-307.568767
-307.563615
-307.562671
-307.597128
19.492
InChI=1S/C6H10/c1-2-6-4-3-5(1)6/h5-6H,1-4H2/t5-,6+
C1CC2CCC12
6.13317
3.90634
3.01538
0.1319
59.31
-0.2634
0.0842
0.3476
515.3423
0.144832
-234.470922
-234.465379
-234.464435
-234.500807
20.966
InChI=1S/C5H8O/c1-2-5-4(1)3-6-5/h4-5H,1-3H2/t4-,5-/m1/s1
C1CC2OCC12
6.56573
4.1169
3.18137
1.7554
52.42
-0.2393
0.0766
0.3159
472.7184
0.121217
-270.393737
-270.3886
-270.387656
-270.422285
19.228
InChI=1S/C4H6O2/c1-3-4(5-1)2-6-3/h3-4H,1-2H2/t3-,4-/m0/s1
C1OC2COC12
7.05665
4.31839
3.33279
1.2594
45.53
-0.2484
0.0584
0.3068
432.6079
0.097397
-306.313133
-306.30834
-306.307396
-306.341231
17.525
InChI=1S/C6H10/c1-4-5-2-3-6(4)5/h4-6H,2-3H2,1H3/t4-,5+,6-
CC1C2CCC12
5.91086
3.28043
3.20017
0.1799
59.83
-0.2481
0.0932
0.3413
534.5684
0.144219
-234.469383
-234.46358
-234.462636
-234.498209
22.427
InChI=1S/C5H8O/c1-3-4-2-6-5(3)4/h3-5H,2H2,1H3/t3-,4+,5-/m0/s1
CC1C2COC12
6.35478
3.46444
3.31917
1.6332
52.65
-0.2325
0.0823
0.3148
493.3705
0.120159
-270.384937
-270.379379
-270.378435
-270.413623
20.81
InChI=1S/C5H8O/c6-5-3-1-2-4(3)5/h3-6H,1-2H2/t3-,4+,5-
OC1C2CCC12
6.04615
3.50039
3.42472
1.3959
52.57
-0.2452
0.0769
0.3221
485.374
0.120797
-270.394458
-270.388966
-270.388022
-270.422979
21.07
InChI=1S/C4H6O2/c5-3-2-1-6-4(2)3/h2-5H,1H2/t2-,3+,4-/m1/s1
OC1C2COC12
6.48448
3.75961
3.55888
1.6786
45.07
-0.2374
0.0597
0.2971
442.4333
0.096937
-306.308471
-306.30339
-306.302446
-306.33666
19.197
InChI=1S/C6H8/c1-2-5-4-6(5)3-1/h1-2,5-6H,3-4H2/t5-,6+/m0/s1
C1C2CC=CC12
6.33505
4.50061
3.19825
0.2073
57.35
-0.2245
0.0251
0.2495
467.6418
0.122084
-233.293627
-233.288816
-233.287872
-233.321386
19.325
InChI=1S/C4H5NO/c1-3-4(1)6-2-5-3/h2-4H,1H2/t3-,4+/m0/s1
C1C2OC=NC12
7.07853
5.03226
3.55918
1.5227
45.26
-0.2458
0.015
0.2608
400.9456
0.086946
-285.279992
-285.275658
-285.274714
-285.307405
16.529
InChI=1S/C5H7N/c1-2-4-5(3-1)6-4/h1-2,4-6H,3H2/t4-,5+/m1/s1
C1C=CC2NC12
6.50302
4.64374
3.2459
1.4999
53.83
-0.2299
0.0171
0.247
448.9341
0.11066
-249.332005
-249.32733
-249.326385
-249.359675
18.523
InChI=1S/C5H6O/c1-2-4-5(3-1)6-4/h1-2,4-5H,3H2/t4-,5+/m1/s1
C1C=CC2OC12
6.57145
4.78438
3.30569
1.8478
49.74
-0.2454
0.0022
0.2477
431.9465
0.097836
-269.215705
-269.211119
-269.210174
-269.243333
17.799
InChI=1S/C6H10/c1-2-5-4-6(5)3-1/h5-6H,1-4H2/t5-,6+
C1C2CCCC12
5.54659
4.21741
3.10185
0.1741
59.15
-0.2611
0.0913
0.3524
507.8818
0.146218
-234.503085
-234.497918
-234.496974
-234.531247
20.793
InChI=1S/C5H8O/c1-2-6-5-3-4(1)5/h4-5H,1-3H2/t4-,5+/m1/s1
C1C2CCOC12
5.9367
4.46406
3.25447
1.3987
51.92
-0.2271
0.0914
0.3186
466.8514
0.121999
-270.417842
-270.412868
-270.411924
-270.445903
19.348
InChI=1S/C5H8O/c1-4-2-6-3-5(1)4/h4-5H,1-3H2/t4-,5+
C1C2COCC12
6.05816
4.41757
3.28824
1.5611
52.46
-0.2482
0.0925
0.3407
464.1143
0.122247
-270.422403
-270.417487
-270.416543
-270.450398
19.082
InChI=1S/C4H6O2/c1-3-4(1)6-2-5-3/h3-4H,1-2H2/t3-,4+
C1C2OCOC12
6.42281
4.72462
3.44212
1.059
44.8
-0.2313
0.0896
0.3209
425.5561
0.097684
-306.33485
-306.330075
-306.329131
-306.362777
17.914
InChI=1S/C5H8O/c1-2-4-5(3-1)6-4/h4-5H,1-3H2/t4-,5+
C1CC2OC2C1
5.709
4.53256
3.23119
1.8302
52.03
-0.2561
0.0972
0.3533
469.3823
0.12194
-270.430832
-270.425853
-270.424909
-270.458919
19.278
InChI=1S/C4H7NO/c1-3-4(5-3)2-6-1/h3-5H,1-2H2/t3-,4+
C1OCC2NC12
6.23318
4.54157
3.29214
2.8893
49.31
-0.2391
0.0757
0.3149
447.8562
0.110626
-286.460642
-286.455788
-286.454844
-286.48866
18.366
InChI=1S/C4H6O2/c1-3-4(6-3)2-5-1/h3-4H,1-2H2/t3-,4+
C1OCC2OC12
6.30588
4.67992
3.35105
2.2543
45.53
-0.2557
0.0964
0.3521
430.9118
0.097778
-306.344083
-306.33932
-306.338376
-306.372064
17.597
InChI=1S/C4H5NO/c5-4-2-1-3(2)6-4/h2-3,5H,1H2/t2-,3+/m1/s1
N=C1OC2CC12
8.93185
3.58847
2.97765
2.6904
47.76
-0.2622
0.0182
0.2804
453.9067
0.085607
-285.255563
-285.250809
-285.249865
-285.283461
17.951
InChI=1S/C5H6O/c6-5-2-3-1-4(3)5/h3-4H,1-2H2/t3-,4-/m1/s1
O=C1CC2CC12
7.92922
3.48635
2.82936
3.2426
50.48
-0.2407
-0.0079
0.2329
478.8605
0.097002
-269.221561
-269.216562
-269.215618
-269.249768
18.866
InChI=1S/C4H5NO/c6-4-1-3-2-5(3)4/h3H,1-2H2/t3-,5?/m0/s1
O=C1CC2CN12
7.87898
3.80242
3.00635
3.8131
46.41
-0.25
-0.0123
0.2378
448.6348
0.085415
-285.267165
-285.2623
-285.261356
-285.29523
17.971
InChI=1S/C4H5NO/c6-3-1-2-4(3)5-2/h2,4-5H,1H2/t2-,4-/m1/s1
O=C1CC2NC12
8.20591
3.53643
2.86085
3.691
46.97
-0.2405
-0.0181
0.2224
461.278
0.085259
-285.253877
-285.248957
-285.248013
-285.282045
18.256
InChI=1S/C4H4O2/c5-2-1-3-4(2)6-3/h3-4H,1H2/t3-,4+/m1/s1
O=C1CC2OC12
8.31088
3.61027
2.9094
2.7712
43.08
-0.2489
-0.031
0.2179
444.2643
0.072489
-305.134491
-305.129673
-305.128729
-305.162619
17.466
InChI=1S/C4H5NO/c6-4-2-5-1-3(4)5/h3H,1-2H2/t3-,5?/m0/s1
O=C1CN2CC12
8.52805
3.52052
2.89772
2.1794
47.14
-0.2495
-0.0245
0.225
458.1637
0.085331
-285.25588
-285.251056
-285.250112
-285.28391
17.9
InChI=1S/C4H5NO/c6-4-2-1-3(2)5-4/h2-3H,1H2,(H,5,6)/t2-,3+/m1/s1
O=C1NC2CC12
8.48055
3.58211
2.96781
3.7175
46.67
-0.2475
0.0085
0.2561
453.1664
0.086125
-285.279236
-285.27448
-285.273536
-285.307131
17.968
InChI=1S/C4H4O2/c5-4-2-1-3(2)6-4/h2-3H,1H2/t2-,3+/m1/s1
O=C1OC2CC12
9.08323
3.62121
3.02005
4.1654
42.62
-0.2803
-0.0009
0.2794
436.863
0.073601
-305.159206
-305.154609
-305.153665
-305.187032
16.913
InChI=1S/C6H10/c1-4-2-5-3-6(4)5/h4-6H,2-3H2,1H3/t4-,5-,6-/m0/s1
CC1CC2CC12
6.26967
3.38781
2.82139
0.2782
59.74
-0.2504
0.0931
0.3435
545.883
0.143977
-234.470813
-234.465
-234.464056
-234.49964
22.557
InChI=1S/C5H8O/c1-3-2-4-5(3)6-4/h3-5H,2H2,1H3/t3-,4+,5-/m0/s1
CC1CC2OC12
6.51241
3.58887
2.9665
1.8181
52.62
-0.2504
0.0893
0.3397
504.2055
0.119783
-270.394309
-270.388733
-270.387789
-270.422993
21.008
InChI=1S/C5H8O/c1-3-4-2-5(4)6-3/h3-5H,2H2,1H3/t3-,4+,5+/m1/s1
CC1OC2CC12
6.83781
3.52199
3.0011
1.6252
52.69
-0.2317
0.0887
0.3204
503.2217
0.11981
-270.389386
-270.383858
-270.382914
-270.417957
21.073
InChI=1S/C5H8O/c6-5-2-3-1-4(3)5/h3-6H,1-2H2/t3-,4-,5+/m1/s1
OC1CC2CC12
6.44379
3.58724
2.94944
1.4055
52.75
-0.25
0.0768
0.3269
499.0357
0.12054
-270.396464
-270.390923
-270.389979
-270.425102
21.241
InChI=1S/C4H7NO/c6-3-1-2-4(3)5-2/h2-6H,1H2/t2-,3+,4-/m1/s1
OC1CC2NC12
6.47529
3.78861
3.09072
2.6703
49.06
-0.2377
0.0756
0.3133
471.5514
0.109636
-286.438448
-286.433283
-286.432339
-286.466745
19.981
InChI=1S/C4H6O2/c5-2-1-3-4(2)6-3/h2-5H,1H2/t2-,3+,4-/m0/s1
OC1CC2OC12
6.64811
3.82504
3.12955
1.9201
45.31
-0.2521
0.0773
0.3294
456.2711
0.096669
-306.320451
-306.315325
-306.31438
-306.348781
19.349
InChI=1S/C4H7NO/c6-4-2-5-1-3(4)5/h3-4,6H,1-2H2/t3-,4-,5?/m0/s1
OC1CN2CC12
6.88853
3.57139
3.00581
1.7907
49.2
-0.235
0.0621
0.2971
480.0539
0.108991
-286.432515
-286.427104
-286.426159
-286.461069
20.301
InChI=1S/C6H8/c1-3-5-2-6(3)4(1)5/h3-6H,1-2H2/t3-,4+,5-,6+
C1C2C3CC2C13
8.06963
4.05535
4.05535
0
57.31
-0.2893
0.1064
0.3958
432.3178
0.121716
-233.217482
-233.213109
-233.212165
-233.244779
17.897
InChI=1S/C5H7N/c1-4-3-2-6(4)5(1)3/h3-5H,1-2H2/t3-,4-,5+
C1C2C3CN2C13
8.31313
4.25097
4.22223
1.6815
53.69
-0.2293
0.0946
0.324
410.3314
0.109902
-249.24868
-249.244386
-249.243442
-249.275913
17.197
InChI=1S/C5H6O/c1-2-4-3(1)5(2)6-4/h2-5H,1H2/t2-,3+,4-,5+
C1C2C3OC2C13
8.56689
4.1967
4.11734
1.8496
49.26
-0.2321
0.0778
0.3099
399.7024
0.097292
-269.12958
-269.125375
-269.124431
-269.156785
16.757
InChI=1S/C4H6N2/c5-1-2-4(5)3(1)6-2/h1-6H/t1-,2-,3+,4+
N1C2C3NC2C13
8.63601
4.17475
4.17436
1.5668
49.54
-0.2251
0.0625
0.2876
396.1319
0.09889
-265.283843
-265.279706
-265.278762
-265.310999
16.494
InChI=1S/C4H5NO/c5-1-3-2(5)4(1)6-3/h1-5H/t1-,2+,3-,4+
N1C2C3OC2C13
8.8663
4.23287
4.1998
1.4437
45.55
-0.2396
0.0534
0.2929
381.938
0.085719
-285.160699
-285.156611
-285.155667
-285.187831
16.085
InChI=1S/C4H4O2/c5-1-2-4(5)3(1)6-2/h1-4H/t1-,2-,3+,4+
O1C2C3OC2C13
9.10592
4.2604
4.2604
0
41.73
-0.2495
0.0447
0.2942
367.7712
0.072528
-305.036659
-305.032628
-305.031683
-305.063763
15.634