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/C4H6N2O/c1-6-3-5-2-4(6)7/h2-3,7H,1H3
|
CN1C=NC=C1O
| 4.14183
| 3.3009
| 1.85838
| 3.2284
| 55.16
| -0.1984
| 0.047
| 0.2454
| 648.2207
| 0.103022
| -340.664901
| -340.65818
| -340.657236
| -340.695735
| 23.654
|
InChI=1S/C4H6N2O/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
|
CN1C=CNC1=O
| 4.12084
| 3.39907
| 1.8849
| 3.4953
| 55.38
| -0.1908
| 0.0385
| 0.2293
| 642.7623
| 0.103394
| -340.693392
| -340.686888
| -340.685944
| -340.72369
| 23.477
|
InChI=1S/C4H7N2O/c1-6-2-3-7-4(6)5/h2-5H,1H3/t4-/m1/s1
|
CN1C=COC1=N
| 4.11426
| 3.43358
| 1.89409
| 3.115
| 56.61
| -0.1889
| 0.0283
| 0.2172
| 643.3484
| 0.102517
| -340.654874
| -340.648235
| -340.647291
| -340.686744
| 23.322
|
InChI=1S/C4H5NO2/c1-5-2-3-7-4(5)6/h2-3H,1H3
|
CN1C=COC1=O
| 4.18683
| 3.45516
| 1.91599
| 4.5793
| 51.5
| -0.2148
| 0.0208
| 0.2355
| 624.5552
| 0.091043
| -360.564233
| -360.558066
| -360.557121
| -360.594356
| 21.876
|
InChI=1S/C6H5N/c1-2-6-4-3-5-7-6/h1,3-5,7H
|
C#CC1=CC=CN1
| 9.01478
| 1.96543
| 1.61363
| 1.6894
| 67.41
| -0.2014
| 0.0006
| 0.202
| 717.6309
| 0.0915
| -286.248451
| -286.24246
| -286.241516
| -286.277934
| 22.9
|
InChI=1S/C6H4O/c1-2-6-4-3-5-7-6/h1,3-5H
|
C#CC1=CC=CO1
| 9.28384
| 2.00762
| 1.65067
| 0.9458
| 63.52
| -0.2176
| -0.0207
| 0.1969
| 695.0087
| 0.078838
| -306.113519
| -306.107793
| -306.106849
| -306.142861
| 21.464
|
InChI=1S/C5H4N2/c1-2-5-3-6-4-7-5/h1,3-4H,(H,6,7)
|
C#CC1=CN=CN1
| 9.56141
| 1.96898
| 1.63275
| 3.156
| 62.39
| -0.2202
| -0.0122
| 0.208
| 695.7367
| 0.080209
| -302.306196
| -302.300429
| -302.299484
| -302.335569
| 21.461
|
InChI=1S/C5H3NO/c1-2-5-3-6-4-7-5/h1,3-4H
|
C#CC1=CN=CO1
| 9.85901
| 2.01037
| 1.66986
| 1.2645
| 58.6
| -0.238
| -0.035
| 0.203
| 673.579
| 0.067576
| -322.172641
| -322.167108
| -322.166164
| -322.201892
| 20.117
|
InChI=1S/C5H4N2/c1-2-5-6-3-4-7-5/h1,3-4H,(H,6,7)
|
C#CC1=NC=CN1
| 9.37045
| 2.03398
| 1.67122
| 3.6066
| 62.77
| -0.2204
| -0.0156
| 0.2049
| 686.5481
| 0.080084
| -302.30389
| -302.298152
| -302.297208
| -302.333219
| 21.45
|
InChI=1S/C5H3NO/c1-2-5-6-3-4-7-5/h1,3-4H
|
C#CC1=NC=CO1
| 9.64623
| 2.07877
| 1.71022
| 1.4875
| 58.76
| -0.2403
| -0.039
| 0.2013
| 664.2358
| 0.067428
| -322.169697
| -322.16418
| -322.163236
| -322.198917
| 20.134
|
InChI=1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H
|
N#CC1=CC=CN1
| 8.97887
| 1.99206
| 1.63035
| 4.4099
| 60.82
| -0.2336
| -0.0234
| 0.2101
| 691.8345
| 0.081553
| -302.353948
| -302.348406
| -302.347462
| -302.383224
| 20.457
|
InChI=1S/C5H3NO/c6-4-5-2-1-3-7-5/h1-3H
|
N#CC1=CC=CO1
| 9.26235
| 2.03346
| 1.6674
| 4.7027
| 56.92
| -0.2523
| -0.0466
| 0.2057
| 670.0093
| 0.068754
| -322.216227
| -322.210914
| -322.20997
| -322.245374
| 19.154
|
InChI=1S/C4H3N3/c5-1-4-2-6-3-7-4/h2-3H,(H,6,7)
|
N#CC1=CN=CN1
| 9.51816
| 1.99547
| 1.64963
| 3.5836
| 56.07
| -0.2551
| -0.0376
| 0.2175
| 670.2864
| 0.070143
| -318.409788
| -318.404445
| -318.403501
| -318.438964
| 19.114
|
InChI=1S/C4H2N2O/c5-1-4-2-6-3-7-4/h2-3H
|
N#CC1=CN=CO1
| 9.83231
| 2.03584
| 1.68662
| 2.7733
| 52.24
| -0.2763
| -0.0623
| 0.214
| 648.9718
| 0.057354
| -338.273162
| -338.268017
| -338.267072
| -338.302227
| 17.914
|
InChI=1S/C4H3N3/c5-3-4-6-1-2-7-4/h1-2H,(H,6,7)
|
N#CC1=NC=CN1
| 9.3393
| 2.06141
| 1.68868
| 5.4748
| 56.52
| -0.2529
| -0.0417
| 0.2111
| 661.5936
| 0.06991
| -318.406529
| -318.401195
| -318.400251
| -318.435662
| 19.197
|
InChI=1S/C4H2N2O/c5-3-4-6-1-2-7-4/h1-2H
|
N#CC1=NC=CO1
| 9.63697
| 2.10471
| 1.72744
| 4.7347
| 52.55
| -0.2753
| -0.0673
| 0.208
| 640.2059
| 0.057098
| -338.268974
| -338.263825
| -338.262881
| -338.298006
| 18.031
|
InChI=1S/C6H5N/c1-2-6-3-4-7-5-6/h1,3-5,7H
|
C#CC1=CNC=C1
| 9.0876
| 1.91529
| 1.58189
| 2.834
| 65.16
| -0.2054
| 0.0167
| 0.2222
| 727.2033
| 0.091471
| -286.24688
| -286.240878
| -286.239934
| -286.276357
| 23.043
|
InChI=1S/C5H4N2/c1-2-5-3-6-4-7-5/h1,3-4H,(H,6,7)
|
C#CC1=CNC=N1
| 9.45643
| 1.98007
| 1.63725
| 4.1333
| 61.03
| -0.2181
| 0.005
| 0.2231
| 696.2961
| 0.080033
| -302.303791
| -302.298031
| -302.297086
| -302.333127
| 21.6
|
InChI=1S/C6H4O/c1-2-6-3-4-7-5-6/h1,3-5H
|
C#CC1=COC=C1
| 9.38813
| 1.91752
| 1.5923
| 0.4381
| 60.39
| -0.2252
| -0.0079
| 0.2173
| 710.3239
| 0.078918
| -306.112153
| -306.106413
| -306.105469
| -306.141522
| 21.562
|
InChI=1S/C5H3NO/c1-2-5-3-7-4-6-5/h1,3-4H
|
C#CC1=COC=N1
| 9.771
| 1.98032
| 1.6466
| 1.6111
| 56.32
| -0.2394
| -0.021
| 0.2184
| 680.202
| 0.067486
| -322.17057
| -322.165034
| -322.16409
| -322.199819
| 20.24
|
InChI=1S/C5H4N2/c6-3-5-1-2-7-4-5/h1-2,4,7H
|
N#CC1=CNC=C1
| 9.05071
| 1.94203
| 1.59894
| 6.359
| 58.94
| -0.2362
| -0.0066
| 0.2296
| 700.6498
| 0.081599
| -302.355005
| -302.349469
| -302.348525
| -302.384265
| 20.53
|
InChI=1S/C4H3N3/c5-1-4-2-6-3-7-4/h2-3H,(H,6,7)
|
N#CC1=CNC=N1
| 9.42679
| 2.00693
| 1.65466
| 7.3289
| 54.88
| -0.2538
| -0.0199
| 0.2339
| 670.6291
| 0.070003
| -318.40967
| -318.404343
| -318.403399
| -318.438795
| 19.222
|
InChI=1S/C5H3NO/c6-3-5-1-2-7-4-5/h1-2,4H
|
N#CC1=COC=C1
| 9.34682
| 1.94393
| 1.60924
| 3.9819
| 54.46
| -0.2568
| -0.0328
| 0.224
| 684.2208
| 0.068859
| -322.217569
| -322.212244
| -322.2113
| -322.246743
| 19.235
|
InChI=1S/C4H2N2O/c5-1-4-2-7-3-6-4/h2-3H
|
N#CC1=COC=N1
| 9.73534
| 2.0068
| 1.66383
| 4.6457
| 50.44
| -0.2774
| -0.0473
| 0.2302
| 654.9897
| 0.057283
| -338.273553
| -338.268409
| -338.267465
| -338.302609
| 18.024
|
InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
|
O=CC1=CC=CN1
| 8.01267
| 2.00775
| 1.60547
| 4.3627
| 61.64
| -0.2294
| -0.0431
| 0.1863
| 709.7198
| 0.092096
| -323.42867
| -323.422913
| -323.421969
| -323.458213
| 21.157
|
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
|
O=CC1=CC=CO1
| 8.19008
| 2.09692
| 1.66948
| 4.0399
| 57.19
| -0.249
| -0.0596
| 0.1894
| 679.6311
| 0.079467
| -343.292778
| -343.287243
| -343.286298
| -343.32225
| 19.823
|
InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)
|
O=CC1=CN=CN1
| 8.37541
| 2.0182
| 1.62631
| 4.5223
| 56.2
| -0.2497
| -0.0566
| 0.193
| 687.6518
| 0.080641
| -339.483894
| -339.478286
| -339.477342
| -339.513413
| 19.894
|
InChI=1S/C4H3NO2/c6-2-4-1-5-3-7-4/h1-3H
|
O=CC1=CN=CO1
| 8.66141
| 2.09492
| 1.68691
| 1.8419
| 51.99
| -0.2678
| -0.0741
| 0.1937
| 658.7293
| 0.0681
| -359.350089
| -359.344702
| -359.343758
| -359.379518
| 18.595
|
InChI=1S/C4H4N2O/c7-3-4-5-1-2-6-4/h1-3H,(H,5,6)
|
O=CC1=NC=CN1
| 8.35462
| 2.06683
| 1.65693
| 5.8712
| 57.43
| -0.2477
| -0.0592
| 0.1885
| 681.5642
| 0.080405
| -339.479764
| -339.47419
| -339.473246
| -339.509221
| 19.949
|
InChI=1S/C4H3NO2/c6-3-4-5-1-2-7-4/h1-3H
|
O=CC1=NC=CO1
| 8.58513
| 2.10593
| 1.6911
| 4.3222
| 52.75
| -0.2688
| -0.0791
| 0.1897
| 660.3451
| 0.067721
| -359.345792
| -359.340374
| -359.339429
| -359.375205
| 18.814
|
InChI=1S/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H
|
O=CC1=CNC=C1
| 7.99151
| 1.98603
| 1.59071
| 4.6613
| 58.98
| -0.2273
| -0.0298
| 0.1975
| 713.4916
| 0.092211
| -323.427722
| -323.421948
| -323.421004
| -323.457314
| 21.21
|
InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)
|
O=CC1=CNC=N1
| 8.39202
| 2.03273
| 1.63636
| 6.8913
| 55.26
| -0.2422
| -0.0372
| 0.205
| 686.5487
| 0.080548
| -339.481708
| -339.476121
| -339.475177
| -339.511215
| 19.978
|
InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H
|
O=CC1=COC=C1
| 8.20067
| 1.98937
| 1.60099
| 3.0141
| 54.04
| -0.2469
| -0.0513
| 0.1956
| 697.2754
| 0.079382
| -343.290242
| -343.284619
| -343.283675
| -343.319839
| 20.026
|
InChI=1S/C4H3NO2/c6-1-4-2-7-3-5-4/h1-3H
|
O=CC1=COC=N1
| 8.6338
| 2.03384
| 1.64608
| 4.2594
| 50.43
| -0.2599
| -0.0583
| 0.2016
| 670.2078
| 0.067869
| -359.346839
| -359.341418
| -359.340474
| -359.376316
| 18.797
|
InChI=1S/C5H5NO/c7-5-6-3-1-2-4-6/h1-5H
|
O=CN1C=CC=C1
| 8.02784
| 2.14145
| 1.6905
| 2.3278
| 58.85
| -0.2311
| -0.0376
| 0.1934
| 681.5415
| 0.092027
| -323.431776
| -323.426165
| -323.425221
| -323.461175
| 20.718
|
InChI=1S/C4H4N2O/c7-4-6-2-1-5-3-6/h1-4H
|
O=CN1C=CN=C1
| 8.34961
| 2.15952
| 1.71576
| 2.9341
| 53.77
| -0.2518
| -0.0549
| 0.1969
| 659.4371
| 0.080507
| -339.486095
| -339.4806
| -339.479656
| -339.51549
| 19.54
|
InChI=1S/C4H6N2O/c1-5-4-6-2-3-7-4/h2-3H,1H3,(H,5,6)
|
CN=C1NC=CO1
| 7.59148
| 2.1449
| 1.68999
| 3.1203
| 57.57
| -0.1875
| 0.0308
| 0.2183
| 711.5285
| 0.101895
| -340.64862
| -340.641626
| -340.640682
| -340.680619
| 23.906
|
InChI=1S/C4H5NO2/c1-5-4-6-2-3-7-4/h2-3H,1H3
|
CN=C1OC=CO1
| 7.79662
| 2.1608
| 1.70977
| 3.0669
| 53.52
| -0.2156
| 0.0162
| 0.2318
| 695.4697
| 0.090007
| -360.518768
| -360.512366
| -360.511421
| -360.549979
| 22.015
|
InChI=1S/C6H9N/c1-2-6-4-3-5-7-6/h3-5,7H,2H2,1H3
|
CCC1=CC=CN1
| 6.59188
| 1.86801
| 1.60406
| 1.8514
| 67.23
| -0.1938
| 0.0483
| 0.2422
| 804.5223
| 0.138636
| -288.685117
| -288.678228
| -288.677284
| -288.716282
| 25.594
|
InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
|
CCC1=CC=CO1
| 6.74576
| 1.93938
| 1.6488
| 0.4655
| 63.28
| -0.2123
| 0.0232
| 0.2355
| 775.2868
| 0.126129
| -308.555641
| -308.54904
| -308.548096
| -308.586483
| 24.157
|
InChI=1S/C5H7NO/c1-2-5-3-6-4-7-5/h3-4H,2H2,1H3
|
CCC1=CN=CO1
| 7.07354
| 1.93836
| 1.66451
| 2.097
| 58.91
| -0.2358
| 0.0065
| 0.2423
| 754.0224
| 0.11492
| -324.616343
| -324.609931
| -324.608986
| -324.64706
| 22.821
|
InChI=1S/C5H8N2/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3,(H,6,7)
|
CCC1=NC=CN1
| 6.73652
| 1.9268
| 1.67619
| 3.4175
| 62.81
| -0.2142
| 0.0354
| 0.2496
| 770.3793
| 0.127282
| -304.746925
| -304.740221
| -304.739277
| -304.778331
| 24.253
|
InChI=1S/C5H7NO/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3
|
CCC1=NC=CO1
| 6.93387
| 2.00405
| 1.70772
| 1.3811
| 58.79
| -0.2364
| 0.0081
| 0.2445
| 743.444
| 0.114793
| -324.618078
| -324.61163
| -324.610686
| -324.649035
| 22.922
|
InChI=1S/C5H8N2/c1-6-5-3-2-4-7-5/h2-4,6-7H,1H3
|
CNC1=CC=CN1
| 6.90242
| 1.93564
| 1.66111
| 1.4034
| 63.67
| -0.1857
| 0.0529
| 0.2386
| 766.8327
| 0.127397
| -304.721921
| -304.71512
| -304.714175
| -304.752964
| 25.007
|
InChI=1S/C5H7NO/c1-6-5-3-2-4-7-5/h2-4,6H,1H3
|
CNC1=CC=CO1
| 7.31556
| 2.06921
| 1.66088
| 1.5031
| 60.74
| -0.1783
| 0.0405
| 0.2189
| 737.9509
| 0.114677
| -324.594534
| -324.587887
| -324.586943
| -324.625443
| 24.03
|
InChI=1S/C4H6N2O/c1-5-4-2-6-3-7-4/h2-3,5H,1H3
|
CNC1=CN=CO1
| 7.6972
| 2.05903
| 1.67953
| 3.0627
| 56.58
| -0.1976
| 0.0213
| 0.2189
| 717.2702
| 0.103519
| -340.654582
| -340.648167
| -340.647223
| -340.685303
| 22.613
|
InChI=1S/C4H6N2O/c1-5-4-6-2-3-7-4/h2-3H,1H3,(H,5,6)
|
CNC1=NC=CO1
| 7.77972
| 2.09934
| 1.67563
| 1.8321
| 56.04
| -0.1999
| 0.0319
| 0.2318
| 716.9014
| 0.103522
| -340.663929
| -340.657502
| -340.656558
| -340.694315
| 22.842
|
InChI=1S/C5H7NO/c1-7-5-3-2-4-6-5/h2-4,6H,1H3
|
COC1=CC=CN1
| 7.38584
| 2.08673
| 1.64418
| 3.0463
| 59.96
| -0.1782
| 0.063
| 0.2411
| 734.5473
| 0.114342
| -324.593866
| -324.587081
| -324.586137
| -324.626459
| 24.416
|
InChI=1S/C5H6O2/c1-6-5-3-2-4-7-5/h2-4H,1H3
|
COC1=CC=CO1
| 7.53035
| 2.17416
| 1.70529
| 1.0339
| 56.25
| -0.1935
| 0.0365
| 0.23
| 704.1997
| 0.102091
| -344.468531
| -344.462063
| -344.461119
| -344.500052
| 22.803
|
InChI=1S/C4H6N2O/c1-7-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
|
COC1=CN=CN1
| 7.76234
| 2.07104
| 1.65204
| 3.1775
| 55.42
| -0.2003
| 0.0447
| 0.2449
| 716.6718
| 0.103704
| -340.657197
| -340.650893
| -340.649949
| -340.687429
| 22.668
|
InChI=1S/C4H5NO2/c1-6-4-2-5-3-7-4/h2-3H,1H3
|
COC1=CN=CO1
| 7.84504
| 2.13557
| 1.73916
| 2.8014
| 52.12
| -0.2212
| 0.0114
| 0.2326
| 684.9652
| 0.090865
| -360.527122
| -360.520858
| -360.519914
| -360.558357
| 21.373
|
InChI=1S/C4H6N2O/c1-7-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)
|
COC1=NC=CN1
| 7.73587
| 2.15357
| 1.70266
| 2.1716
| 55.34
| -0.2009
| 0.0513
| 0.2522
| 703.9166
| 0.103673
| -340.667053
| -340.660679
| -340.659735
| -340.697351
| 22.797
|
InChI=1S/C4H5NO2/c1-6-4-5-2-3-7-4/h2-3H,1H3
|
COC1=NC=CO1
| 7.9364
| 2.20291
| 1.74328
| 0.2234
| 51.5
| -0.2226
| 0.0234
| 0.246
| 681.0569
| 0.091378
| -360.53692
| -360.530866
| -360.529922
| -360.566989
| 21.224
|
InChI=1S/C4H6N2O/c5-3-4-6-1-2-7-4/h1-2H,3,5H2
|
NCC1=NC=CO1
| 7.52485
| 2.00997
| 1.6151
| 1.6418
| 54.6
| -0.2412
| 0.0052
| 0.2464
| 730.6555
| 0.104021
| -340.659506
| -340.653104
| -340.652159
| -340.690582
| 22.424
|
InChI=1S/C5H7NO/c7-4-5-2-1-3-6-5/h1-3,6-7H,4H2
|
OCC1=CC=CN1
| 7.08663
| 1.97225
| 1.59693
| 2.1981
| 60.33
| -0.1958
| 0.0403
| 0.236
| 749.0718
| 0.115349
| -324.605411
| -324.598887
| -324.597943
| -324.636004
| 24.059
|
InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
|
OCC1=CC=CO1
| 7.33028
| 1.94003
| 1.57714
| 1.3285
| 55.81
| -0.22
| 0.014
| 0.234
| 740.7571
| 0.102792
| -344.473681
| -344.467394
| -344.46645
| -344.504224
| 22.717
|
InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)
|
OCC1=CN=CN1
| 7.49983
| 1.92913
| 1.56793
| 4.8687
| 55.77
| -0.215
| 0.0302
| 0.2452
| 740.2332
| 0.103681
| -340.660061
| -340.653531
| -340.652587
| -340.691257
| 22.932
|
InChI=1S/C4H5NO2/c6-2-4-1-5-3-7-4/h1,3,6H,2H2
|
OCC1=CN=CO1
| 7.64752
| 1.95347
| 1.59203
| 1.7385
| 51.44
| -0.243
| -0.0015
| 0.2415
| 718.7942
| 0.091537
| -360.533387
| -360.527283
| -360.526339
| -360.563802
| 21.414
|
InChI=1S/C4H6N2O/c7-3-4-5-1-2-6-4/h1-2,7H,3H2,(H,5,6)
|
OCC1=NC=CN1
| 7.36199
| 2.06799
| 1.64156
| 3.2061
| 55.38
| -0.2134
| 0.0357
| 0.2491
| 715.2911
| 0.103891
| -340.667317
| -340.660909
| -340.659965
| -340.697997
| 22.855
|
InChI=1S/C4H5NO2/c6-3-4-5-1-2-7-4/h1-2,6H,3H2
|
OCC1=NC=CO1
| 7.6326
| 2.07474
| 1.648
| 2.6712
| 51.28
| -0.2485
| -0.0038
| 0.2447
| 698.6762
| 0.09107
| -360.53729
| -360.530993
| -360.530048
| -360.568252
| 21.646
|
InChI=1S/C6H9N/c1-2-6-3-4-7-5-6/h3-5,7H,2H2,1H3
|
CCC1=CNC=C1
| 6.64589
| 1.81588
| 1.56812
| 1.7799
| 66.7
| -0.1989
| 0.0515
| 0.2504
| 816.0269
| 0.138594
| -288.683173
| -288.676268
| -288.675324
| -288.714329
| 25.695
|
InChI=1S/C5H8N2/c1-2-5-3-6-4-7-5/h3-4H,2H2,1H3,(H,6,7)
|
CCC1=CNC=N1
| 6.87706
| 1.90268
| 1.62971
| 3.33
| 62.72
| -0.2162
| 0.0365
| 0.2527
| 778.6349
| 0.127344
| -304.745635
| -304.738997
| -304.738053
| -304.776487
| 24.269
|
InChI=1S/C6H8O/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3
|
CCC1=COC=C1
| 6.83457
| 1.8199
| 1.57283
| 0.8155
| 62.32
| -0.2185
| 0.0238
| 0.2423
| 799.0433
| 0.126187
| -308.55123
| -308.54462
| -308.543676
| -308.582129
| 24.173
|
InChI=1S/C5H7NO/c1-2-5-3-7-4-6-5/h3-4H,2H2,1H3
|
CCC1=COC=N1
| 7.33744
| 1.92844
| 1.55638
| 1.3152
| 57.91
| -0.2387
| 0.0086
| 0.2473
| 771.9223
| 0.114746
| -324.614459
| -324.608044
| -324.6071
| -324.645273
| 22.939
|
InChI=1S/C5H8N2/c1-6-5-2-3-7-4-5/h2-4,6-7H,1H3
|
CNC1=CNC=C1
| 7.25818
| 1.95273
| 1.55954
| 1.3933
| 63.62
| -0.1704
| 0.0575
| 0.2278
| 778.171
| 0.127208
| -304.720708
| -304.713909
| -304.712965
| -304.751168
| 25.578
|
InChI=1S/C4H7N3/c1-5-4-2-6-3-7-4/h2-3,5H,1H3,(H,6,7)
|
CNC1=CNC=N1
| 7.54213
| 2.00977
| 1.61323
| 2.7506
| 59.78
| -0.1787
| 0.0416
| 0.2203
| 747.0292
| 0.115965
| -320.78699
| -320.780414
| -320.77947
| -320.817365
| 24.132
|
InChI=1S/C5H7NO/c1-6-5-2-3-7-4-5/h2-4,6H,1H3
|
CNC1=COC=C1
| 7.43399
| 1.95952
| 1.57102
| 1.735
| 59.38
| -0.1898
| 0.0312
| 0.221
| 760.656
| 0.114923
| -324.589539
| -324.583091
| -324.582147
| -324.619783
| 23.926
|
InChI=1S/C4H6N2O/c1-5-4-2-7-3-6-4/h2-3,5H,1H3
|
CNC1=COC=N1
| 7.74692
| 2.01171
| 1.62084
| 1.601
| 55.52
| -0.1986
| 0.0135
| 0.2122
| 731.0147
| 0.103561
| -340.656628
| -340.650307
| -340.649363
| -340.686868
| 22.711
|
InChI=1S/C5H7NO/c1-7-5-2-3-6-4-5/h2-4,6H,1H3
|
COC1=CNC=C1
| 7.41932
| 2.02645
| 1.60798
| 2.4475
| 59.51
| -0.1888
| 0.0518
| 0.2406
| 745.1256
| 0.114821
| -324.595526
| -324.588995
| -324.588051
| -324.625787
| 24.264
|
InChI=1S/C4H6N2O/c1-7-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
|
COC1=CNC=N1
| 7.76066
| 2.11389
| 1.67889
| 2.5599
| 55.93
| -0.1948
| 0.0329
| 0.2277
| 709.3547
| 0.103582
| -340.661797
| -340.655427
| -340.654483
| -340.692242
| 22.784
|
InChI=1S/C5H6O2/c1-6-5-2-3-7-4-5/h2-4H,1H3
|
COC1=COC=C1
| 7.59039
| 2.03649
| 1.62227
| 0.9543
| 55.31
| -0.2094
| 0.0248
| 0.2342
| 727.1103
| 0.102566
| -344.463291
| -344.457126
| -344.456181
| -344.493322
| 22.554
|
InChI=1S/C4H5NO2/c1-6-4-2-7-3-5-4/h2-3H,1H3
|
COC1=COC=N1
| 7.98132
| 2.11068
| 1.687
| 0.1961
| 51.81
| -0.2164
| 0.0031
| 0.2194
| 693.5577
| 0.091093
| -360.529236
| -360.523085
| -360.52214
| -360.559696
| 21.379
|
InChI=1S/C5H7NO/c7-4-5-1-2-6-3-5/h1-3,6-7H,4H2
|
OCC1=CNC=C1
| 7.09786
| 1.87907
| 1.53531
| 2.786
| 59.22
| -0.2053
| 0.0423
| 0.2476
| 767.5661
| 0.115456
| -324.604156
| -324.597624
| -324.59668
| -324.63484
| 24.158
|
InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)
|
OCC1=CNC=N1
| 7.48287
| 1.97168
| 1.57582
| 2.0241
| 55.16
| -0.2147
| 0.0385
| 0.2532
| 734.8105
| 0.103636
| -340.664407
| -340.657874
| -340.65693
| -340.695448
| 23.088
|
InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2
|
OCC1=COC=C1
| 7.30669
| 1.89202
| 1.53715
| 1.4662
| 54.83
| -0.2247
| 0.0168
| 0.2415
| 750.9907
| 0.102952
| -344.47097
| -344.464719
| -344.463775
| -344.50138
| 22.715
|
InChI=1S/C4H5NO2/c6-1-4-2-7-3-5-4/h2-3,6H,1H2
|
OCC1=COC=N1
| 7.66386
| 1.97544
| 1.58613
| 1.1142
| 50.99
| -0.2382
| 0.0079
| 0.2461
| 718.2476
| 0.091162
| -360.532987
| -360.526716
| -360.525772
| -360.563644
| 21.719
|
InChI=1S/C6H9N/c1-2-7-5-3-4-6-7/h3-6H,2H2,1H3
|
CCN1C=CC=C1
| 6.54145
| 1.94185
| 1.69169
| 2.0863
| 66.65
| -0.1997
| 0.0474
| 0.247
| 778.2199
| 0.138541
| -288.67872
| -288.671959
| -288.671014
| -288.709817
| 25.042
|
InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3
|
CCN1C=CN=C1
| 6.90896
| 1.94575
| 1.696
| 4.0161
| 62.11
| -0.2201
| 0.0337
| 0.2538
| 758.3035
| 0.12739
| -304.738393
| -304.731835
| -304.730891
| -304.769404
| 23.624
|
InChI=1S/C6H7N/c1-2-6-3-5-7(6)4-1/h1-2,4H,3,5H2
|
C1CC2=CC=CN12
| 6.48147
| 2.87979
| 2.04562
| 2.0543
| 64.43
| -0.196
| 0.0558
| 0.2518
| 623.248
| 0.116366
| -287.441165
| -287.435599
| -287.434654
| -287.47071
| 21.109
|
InChI=1S/C5H6N2/c1-2-7-4-6-3-5(1)7/h3-4H,1-2H2
|
C1CC2=CN=CN12
| 6.83236
| 2.87298
| 2.07586
| 4.057
| 59.93
| -0.2157
| 0.0412
| 0.2569
| 601.861
| 0.105329
| -303.497783
| -303.49251
| -303.491566
| -303.526838
| 19.696
|
InChI=1S/C5H6N2/c1-3-7-4-2-6-5(1)7/h2,4H,1,3H2
|
C1CC2=NC=CN12
| 6.65405
| 2.97219
| 2.10967
| 3.7353
| 59.69
| -0.2158
| 0.0431
| 0.259
| 596.5324
| 0.105012
| -303.49932
| -303.493938
| -303.492994
| -303.528757
| 19.872
|
InChI=1S/C7H12/c1-5-6-7(2,3)4/h1-4H3
|
CC#CC(C)(C)C
| 4.39373
| 1.35983
| 1.35982
| 0.1784
| 76.21
| -0.2404
| 0.0683
| 0.3086
| 1,045.3699
| 0.168385
| -273.775864
| -273.766335
| -273.765391
| -273.810583
| 33.532
|
InChI=1S/C6H10O/c1-4-5-6(2,3)7/h7H,1-3H3
|
CC#CC(C)(C)O
| 4.63514
| 1.37628
| 1.36228
| 1.3077
| 69.1
| -0.2426
| 0.0502
| 0.2928
| 1,005.3115
| 0.144474
| -309.69928
| -309.689948
| -309.689004
| -309.734317
| 32.465
|
InChI=1S/C7H12/c1-5-6-7(2,3)4/h1H,6H2,2-4H3
|
CC(C)(C)CC#C
| 4.29531
| 1.67601
| 1.65965
| 0.6059
| 72.66
| -0.2593
| 0.0514
| 0.3107
| 881.4735
| 0.1684
| -273.765811
| -273.756977
| -273.756033
| -273.798006
| 33.308
|
InChI=1S/C6H11N/c1-6(2,3)4-5-7/h4H2,1-3H3
|
CC(C)(C)CC#N
| 4.30148
| 1.69852
| 1.68386
| 3.9293
| 67.57
| -0.3136
| 0.0317
| 0.3453
| 854.0061
| 0.158246
| -289.875063
| -289.866599
| -289.865655
| -289.907126
| 31.164
|
InChI=1S/C6H10O/c1-4-5-6(2,3)7/h1,7H,5H2,2-3H3
|
CC(C)(O)CC#C
| 4.55848
| 1.70964
| 1.67157
| 1.8257
| 65.74
| -0.2559
| 0.0511
| 0.307
| 842.7392
| 0.144458
| -309.692626
| -309.683893
| -309.682949
| -309.724866
| 32.365
|
InChI=1S/C5H9NO/c1-5(2,7)3-4-6/h7H,3H2,1-2H3
|
CC(C)(O)CC#N
| 4.55717
| 1.73356
| 1.69244
| 4.8099
| 60.82
| -0.2844
| 0.026
| 0.3105
| 815.6747
| 0.134293
| -325.801523
| -325.793214
| -325.79227
| -325.83355
| 30.162
|
InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3
|
CC(C)(C)CC=O
| 4.13542
| 1.63335
| 1.60648
| 2.673
| 67.84
| -0.2463
| -0.0226
| 0.2237
| 893.1598
| 0.168384
| -310.940764
| -310.931873
| -310.930928
| -310.974254
| 32.047
|
InChI=1S/C5H11NO/c1-5(2,3)6-4-7/h4H,1-3H3,(H,6,7)
|
CC(C)(C)NC=O
| 4.06818
| 1.91561
| 1.83111
| 3.6006
| 64.64
| -0.2461
| 0.032
| 0.2781
| 808.3652
| 0.158248
| -327.017113
| -327.008592
| -327.007648
| -327.049127
| 31.372
|
InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3
|
CC(C)(C)OC=O
| 4.34643
| 1.65721
| 1.64286
| 4.3411
| 61.5
| -0.267
| 0.0121
| 0.2791
| 858.7256
| 0.145148
| -346.890723
| -346.882225
| -346.881281
| -346.923014
| 30.464
|
InChI=1S/C5H10O2/c1-5(2,7)3-4-6/h4,7H,3H2,1-2H3
|
CC(C)(O)CC=O
| 4.45348
| 1.59897
| 1.58665
| 3.4854
| 60.84
| -0.2411
| -0.0169
| 0.2242
| 867.4989
| 0.144446
| -346.871133
| -346.862389
| -346.861444
| -346.904195
| 31.146
|
InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
|
CC(C)(C)CCO
| 4.10653
| 1.40201
| 1.38219
| 1.3499
| 70.67
| -0.2609
| 0.0731
| 0.334
| 1,017.7512
| 0.192336
| -312.125621
| -312.11614
| -312.115196
| -312.159175
| 34.638
|
InChI=1S/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
|
CC(C)(O)CCO
| 4.34045
| 1.43807
| 1.39965
| 0.1324
| 63.64
| -0.2573
| 0.0644
| 0.3217
| 969.783
| 0.168637
| -348.056024
| -348.046794
| -348.04585
| -348.0892
| 33.548
|
InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3
|
CCCC(C)(C)C
| 4.0274
| 1.38811
| 1.37066
| 0.0484
| 77.88
| -0.2997
| 0.0761
| 0.3758
| 1,075.9653
| 0.215798
| -276.205821
| -276.196156
| -276.195211
| -276.239455
| 35.867
|
InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3
|
CCCC(C)(C)O
| 4.25341
| 1.42238
| 1.38683
| 1.2727
| 70.88
| -0.2594
| 0.0658
| 0.3252
| 1,028.318
| 0.192
| -312.136049
| -312.126599
| -312.125655
| -312.169395
| 34.823
|
InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3
|
CCOC(C)(C)C
| 4.06598
| 1.55413
| 1.52831
| 0.9971
| 71.47
| -0.244
| 0.0805
| 0.3245
| 977.9934
| 0.191545
| -312.129019
| -312.119517
| -312.118573
| -312.162768
| 34.56
|
InChI=1S/C6H14O/c1-6(2,3)5-7-4/h5H2,1-4H3
|
COCC(C)(C)C
| 4.18284
| 1.52738
| 1.51528
| 0.9723
| 71.53
| -0.2516
| 0.0782
| 0.3298
| 977.2869
| 0.191792
| -312.122696
| -312.11323
| -312.112286
| -312.156004
| 34.198
|
InChI=1S/C5H12O2/c1-5(2,6)4-7-3/h6H,4H2,1-3H3
|
COCC(C)(C)O
| 4.31774
| 1.54329
| 1.53705
| 0.3832
| 64.38
| -0.254
| 0.0761
| 0.3301
| 932.5617
| 0.168052
| -348.050463
| -348.041129
| -348.040185
| -348.083789
| 33.192
|
InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3
|
CC(=O)C(C)(C)C
| 3.17463
| 2.2915
| 1.90776
| 2.5974
| 67.15
| -0.2367
| -0.0077
| 0.229
| 809.0495
| 0.168115
| -310.952875
| -310.943784
| -310.94284
| -310.985913
| 32.977
|
InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
|
CC(=O)C(C)(C)O
| 3.2778
| 2.35057
| 1.96982
| 2.5591
| 60.44
| -0.2405
| -0.0104
| 0.2301
| 764.3556
| 0.144105
| -346.883049
| -346.874108
| -346.873164
| -346.91654
| 31.978
|
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