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/C4H8O/c1-3-2-4(3)5/h3-5H,2H2,1H3/t3-,4+/m0/s1
|
CC1CC1O
| 7.36997
| 4.78662
| 3.53123
| 1.3092
| 45.84
| -0.2518
| 0.0822
| 0.334
| 418.298
| 0.113827
| -232.32907
| -232.323327
| -232.322383
| -232.357426
| 20.702
|
InChI=1S/C4H9N/c1-4-3-5(4)2/h4H,3H2,1-2H3/t4-,5?/m0/s1
|
CC1CN1C
| 7.53724
| 4.74514
| 3.54049
| 1.2483
| 49.79
| -0.2199
| 0.0931
| 0.313
| 432.5081
| 0.125556
| -212.438188
| -212.432286
| -212.431342
| -212.466725
| 20.993
|
InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4+
|
CC1OC1C
| 8.15202
| 4.38313
| 3.43318
| 1.8159
| 46.02
| -0.2573
| 0.0984
| 0.3557
| 432.2224
| 0.113178
| -232.334436
| -232.32857
| -232.327626
| -232.363064
| 20.451
|
InChI=1S/C3H6O2/c4-2-1-3(2)5/h2-5H,1H2/t2-,3+
|
OC1CC1O
| 7.51163
| 5.3853
| 3.80314
| 2.4925
| 38.43
| -0.2369
| 0.0642
| 0.3011
| 370.2795
| 0.090396
| -268.251114
| -268.245852
| -268.244908
| -268.278934
| 19.173
|
InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2/t4-,5+
|
C1C2CC1C2
| 7.20812
| 7.20681
| 6.22176
| 0.0002
| 49.82
| -0.2974
| 0.1082
| 0.4056
| 328.2069
| 0.116844
| -195.158734
| -195.154774
| -195.15383
| -195.185188
| 15.584
|
InChI=1S/C4H6O/c1-3-2-4(1)5-3/h3-4H,1-2H2/t3-,4+
|
C1C2CC1O2
| 7.76429
| 7.54763
| 6.46247
| 1.8725
| 42.39
| -0.2352
| 0.0994
| 0.3346
| 298.4772
| 0.092109
| -231.069318
| -231.065445
| -231.064501
| -231.095721
| 14.648
|
InChI=1S/C5H4/c1-3-5-4-2/h1-2H,5H2
|
C#CCC#C
| 19.32586
| 2.84998
| 2.52198
| 0.4777
| 45.22
| -0.2633
| 0.0345
| 0.2978
| 470.3666
| 0.065276
| -192.736096
| -192.730524
| -192.72958
| -192.764175
| 19.399
|
InChI=1S/C4H3N/c1-2-3-4-5/h1H,3H2
|
C#CCC#N
| 20.01906
| 2.89728
| 2.57099
| 3.5925
| 40.56
| -0.2911
| 0.0111
| 0.3022
| 448.7393
| 0.05503
| -208.842347
| -208.837159
| -208.836215
| -208.87023
| 17.258
|
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2
|
N#CCC#N
| 21.0592
| 2.92609
| 2.61064
| 3.6958
| 36.12
| -0.3494
| -0.0151
| 0.3344
| 429.0927
| 0.044642
| -224.94466
| -224.939832
| -224.938888
| -224.972334
| 15.259
|
InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2
|
O=CCC#C
| 24.42532
| 2.5579
| 2.40769
| 2.0711
| 41.41
| -0.2583
| -0.0337
| 0.2245
| 483.1343
| 0.065029
| -229.918003
| -229.912379
| -229.911435
| -229.946855
| 18.303
|
InChI=1S/C3H3NO/c4-2-1-3-5/h3H,1H2
|
O=CCC#N
| 26.22693
| 2.56863
| 2.42417
| 2.172
| 36.79
| -0.2868
| -0.0568
| 0.23
| 464.3999
| 0.054694
| -246.023231
| -246.017964
| -246.017019
| -246.051902
| 16.279
|
InChI=1S/C2H4N2O/c3-1-4-2-5/h1-2H,(H2,3,4,5)
|
N=CNC=O
| 11.16406
| 4.28269
| 3.09529
| 5.0884
| 38.8
| -0.2491
| -0.0216
| 0.2276
| 391.0845
| 0.068192
| -263.280728
| -263.275534
| -263.27459
| -263.308973
| 16.694
|
InChI=1S/C2H3NO2/c3-1-5-2-4/h1-3H
|
N=COC=O
| 46.2984
| 2.58674
| 2.44986
| 4.2338
| 35.69
| -0.2934
| -0.0298
| 0.2636
| 460.7073
| 0.055229
| -283.156647
| -283.151564
| -283.15062
| -283.184645
| 15.704
|
InChI=1S/C2H3NO2/c4-1-3-2-5/h1-2H,(H,3,4,5)
|
O=CNC=O
| 11.40917
| 4.38216
| 3.16609
| 5.2904
| 34.31
| -0.2608
| -0.0416
| 0.2191
| 372.7845
| 0.055704
| -283.179781
| -283.17476
| -283.173816
| -283.207861
| 15.692
|
InChI=1S/C5H4/c1-3-5-4-2/h1H,2H3
|
CC#CC#C
| 160.02654
| 2.04896
| 2.04896
| 1.1881
| 54.54
| -0.242
| -0.0085
| 0.2335
| 576.5936
| 0.065688
| -192.762455
| -192.756657
| -192.755713
| -192.790147
| 19.382
|
InChI=1S/C4H3N/c1-2-3-4-5/h1H3
|
CC#CC#N
| 159.56146
| 2.07623
| 2.07623
| 5.1545
| 47.82
| -0.2871
| -0.0377
| 0.2494
| 553.2094
| 0.055566
| -208.863267
| -208.85788
| -208.856936
| -208.890804
| 17.054
|
InChI=1S/C4H4O/c1-2-3-4-5/h4H,1H3
|
CC#CC=O
| 43.05987
| 2.11932
| 2.04564
| 3.783
| 45.67
| -0.2642
| -0.0592
| 0.2051
| 568.7849
| 0.065532
| -229.928448
| -229.922366
| -229.921422
| -229.958956
| 18.156
|
InChI=1S/C4H6O/c1-2-3-4-5/h5H,4H2,1H3
|
CC#CCO
| 25.23558
| 2.07322
| 1.96278
| 1.2486
| 46.92
| -0.2421
| 0.0368
| 0.2789
| 613.8892
| 0.089036
| -231.111403
| -231.104707
| -231.103763
| -231.142502
| 20.884
|
InChI=1S/C5H8/c1-3-5-4-2/h3H2,1-2H3
|
CCC#CC
| 20.50649
| 2.07478
| 1.95249
| 0.078
| 53.93
| -0.2401
| 0.0631
| 0.3033
| 652.4812
| 0.112761
| -195.196751
| -195.18988
| -195.188936
| -195.228146
| 22.115
|
InChI=1S/C3H7NO/c1-4-3-5-2/h3H,1-2H3
|
COC=NC
| 27.37372
| 2.3551
| 2.22921
| 2.9091
| 46.78
| -0.2481
| 0.0251
| 0.2732
| 567.546
| 0.10111
| -248.395289
| -248.388824
| -248.38788
| -248.425185
| 20.343
|
InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3
|
CCCC#C
| 23.52902
| 2.22059
| 2.10822
| 0.7752
| 51.47
| -0.2586
| 0.0583
| 0.3169
| 593.0141
| 0.112736
| -195.186228
| -195.179881
| -195.178937
| -195.215412
| 22.023
|
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3
|
CCCC#N
| 23.89209
| 2.25168
| 2.1394
| 4.0641
| 46.62
| -0.3185
| 0.0365
| 0.355
| 569.5065
| 0.102603
| -211.295163
| -211.289209
| -211.288265
| -211.324151
| 19.863
|
InChI=1S/C3H6N2/c1-5-3-2-4/h5H,3H2,1H3
|
CNCC#N
| 27.0505
| 2.37302
| 2.25333
| 4.1469
| 43.52
| -0.249
| 0.0208
| 0.2698
| 535.2152
| 0.091346
| -227.324775
| -227.318937
| -227.317993
| -227.353619
| 19.026
|
InChI=1S/C4H6O/c1-3-4-5-2/h1H,4H2,2H3
|
COCC#C
| 29.26507
| 2.42505
| 2.30445
| 1.3623
| 45.04
| -0.2565
| 0.0324
| 0.2889
| 532.4302
| 0.088734
| -231.092208
| -231.086089
| -231.085144
| -231.121215
| 20.194
|
InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3
|
COCC#N
| 29.69812
| 2.46416
| 2.34273
| 4.5445
| 40.22
| -0.2859
| 0.008
| 0.2939
| 509.5881
| 0.078474
| -247.198
| -247.192237
| -247.191293
| -247.226866
| 18.14
|
InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2
|
OCCC#C
| 26.63096
| 2.28907
| 2.16465
| 1.3892
| 44.05
| -0.2624
| 0.0549
| 0.3174
| 542.7424
| 0.089329
| -231.10631
| -231.100171
| -231.099227
| -231.135302
| 20.716
|
InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2
|
OCCC#N
| 27.12022
| 2.32375
| 2.19911
| 3.7158
| 39.41
| -0.2914
| 0.0323
| 0.3237
| 519.4529
| 0.079045
| -247.21445
| -247.20867
| -247.207726
| -247.243281
| 18.636
|
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
|
CCCC=O
| 20.60318
| 2.12564
| 2.08237
| 2.7552
| 47.03
| -0.2487
| -0.0195
| 0.2292
| 599.5103
| 0.112697
| -232.36363
| -232.357283
| -232.356339
| -232.39356
| 20.766
|
InChI=1S/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5)
|
CCNC=O
| 12.29542
| 2.95298
| 2.69965
| 3.694
| 43.88
| -0.2499
| 0.0335
| 0.2834
| 490.704
| 0.102695
| -248.436061
| -248.429994
| -248.429049
| -248.466001
| 19.864
|
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
|
CCOC=O
| 18.87188
| 2.54729
| 2.47133
| 4.0425
| 40.48
| -0.2778
| 0.0091
| 0.2868
| 510.9124
| 0.089832
| -268.307873
| -268.301991
| -268.301047
| -268.337439
| 18.727
|
InChI=1S/C3H6O2/c1-5-3-2-4/h2H,3H2,1H3
|
COCC=O
| 29.05433
| 2.28555
| 2.17705
| 2.7959
| 40.04
| -0.2577
| -0.0282
| 0.2295
| 546.3932
| 0.088447
| -268.27324
| -268.267033
| -268.266088
| -268.30312
| 19.186
|
InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2
|
OCCC=O
| 22.23659
| 2.16652
| 2.13287
| 1.4229
| 39.92
| -0.2536
| -0.0285
| 0.225
| 550.4469
| 0.089449
| -268.282665
| -268.276602
| -268.275658
| -268.312338
| 19.422
|
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
|
CCCCC
| 17.04187
| 1.92713
| 1.82903
| 0.0603
| 56.8
| -0.3105
| 0.0925
| 0.403
| 721.0614
| 0.160138
| -197.629416
| -197.622321
| -197.621376
| -197.659721
| 24.552
|
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
|
CCCCO
| 18.74523
| 1.96959
| 1.86471
| 1.3815
| 49.63
| -0.2615
| 0.0813
| 0.3428
| 669.0122
| 0.136722
| -233.549368
| -233.542485
| -233.54154
| -233.579515
| 23.274
|
InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3
|
CCCOC
| 20.12848
| 2.11047
| 2.00594
| 0.9755
| 50.27
| -0.25
| 0.0926
| 0.3426
| 647.6919
| 0.136321
| -233.542445
| -233.535569
| -233.534624
| -233.572603
| 22.785
|
InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
|
CCOCC
| 17.9608
| 2.23958
| 2.09578
| 0.9301
| 50.62
| -0.2483
| 0.0931
| 0.3414
| 631.0818
| 0.136152
| -233.547877
| -233.541027
| -233.540083
| -233.578016
| 22.881
|
InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3
|
COCCO
| 12.80895
| 2.7832
| 2.48922
| 2.2019
| 42.99
| -0.261
| 0.0821
| 0.3431
| 522.4181
| 0.113563
| -269.465281
| -269.45898
| -269.458036
| -269.494828
| 21.001
|
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
|
OCCCO
| 20.79686
| 2.01268
| 1.9004
| 2.7191
| 42.52
| -0.2607
| 0.0779
| 0.3386
| 618.0376
| 0.113242
| -269.468415
| -269.461727
| -269.460783
| -269.498456
| 22.005
|
InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2
|
C#CC1CC1
| 15.9285
| 3.34091
| 3.17008
| 0.8635
| 48.65
| -0.2425
| 0.0503
| 0.2928
| 429.6736
| 0.090505
| -193.963318
| -193.958152
| -193.957208
| -193.990986
| 18.785
|
InChI=1S/C4H5N/c1-2-4-3-5-4/h1,4-5H,3H2/t4-/m0/s1
|
C#CC1CN1
| 17.05252
| 3.4088
| 3.26202
| 1.2763
| 45.22
| -0.2422
| 0.0322
| 0.2744
| 408.3613
| 0.079399
| -210.001565
| -209.996559
| -209.995615
| -210.029132
| 17.704
|
InChI=1S/C4H4O/c1-2-4-3-5-4/h1,4H,3H2/t4-/m0/s1
|
C#CC1CO1
| 18.6968
| 3.40509
| 3.26056
| 1.7013
| 41.39
| -0.265
| 0.0189
| 0.2839
| 397.8388
| 0.066467
| -229.879598
| -229.87469
| -229.873746
| -229.907107
| 16.924
|
InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2
|
N#CC1CC1
| 15.97776
| 3.43771
| 3.25625
| 4.1966
| 43.5
| -0.2931
| 0.0289
| 0.322
| 407.3682
| 0.080403
| -210.071468
| -210.066701
| -210.065757
| -210.098937
| 16.544
|
InChI=1S/C3H4N2/c4-1-3-2-5-3/h3,5H,2H2/t3-/m0/s1
|
N#CC1CN1
| 17.10357
| 3.50921
| 3.35299
| 2.8377
| 40.21
| -0.2775
| 0.0076
| 0.2851
| 386.5557
| 0.069125
| -226.107205
| -226.102575
| -226.10163
| -226.134578
| 15.572
|
InChI=1S/C3H3NO/c4-1-3-2-5-3/h3H,2H2/t3-/m0/s1
|
N#CC1CO1
| 18.70863
| 3.50788
| 3.35304
| 3.6533
| 36.45
| -0.3077
| -0.0072
| 0.3004
| 376.0875
| 0.056139
| -245.983375
| -245.978827
| -245.977883
| -246.010694
| 14.866
|
InChI=1S/C4H6O/c5-3-4-1-2-4/h3-4H,1-2H2
|
O=CC1CC1
| 16.01056
| 3.17029
| 3.01951
| 3.147
| 44.1
| -0.2486
| -0.0157
| 0.2329
| 436.2586
| 0.090683
| -231.145151
| -231.140101
| -231.139157
| -231.173071
| 17.457
|
InChI=1S/C3H5NO/c5-2-3-1-4-3/h2-4H,1H2/t3-/m1/s1
|
O=CC1CN1
| 12.11336
| 4.15999
| 3.92501
| 2.03
| 40.19
| -0.2639
| -0.0381
| 0.2258
| 363.3567
| 0.079887
| -247.184334
| -247.179519
| -247.178575
| -247.211988
| 16.144
|
InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2/t3-/m0/s1
|
O=CC1CO1
| 18.45912
| 3.25271
| 3.1231
| 2.3951
| 36.8
| -0.2636
| -0.0418
| 0.2217
| 402.0419
| 0.066465
| -267.060326
| -267.055484
| -267.05454
| -267.088115
| 15.818
|
InChI=1S/C3H5NO/c5-3-4-1-2-4/h3H,1-2H2
|
O=CN1CC1
| 14.7497
| 3.94953
| 3.42803
| 3.2517
| 40.77
| -0.2555
| -0.0013
| 0.2542
| 383.6013
| 0.079595
| -247.192524
| -247.187626
| -247.186682
| -247.22031
| 16.197
|
InChI=1S/C5H10/c1-2-5-3-4-5/h5H,2-4H2,1H3
|
CCC1CC1
| 11.92252
| 3.07744
| 2.77702
| 0.095
| 52.9
| -0.2723
| 0.0986
| 0.3709
| 514.3053
| 0.137725
| -196.40532
| -196.399392
| -196.398448
| -196.434166
| 21.364
|
InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3/t4-/m0/s1
|
CCC1CO1
| 13.16352
| 3.25269
| 2.93666
| 1.7468
| 45.95
| -0.2623
| 0.0976
| 0.3599
| 471.3094
| 0.113861
| -232.328175
| -232.322501
| -232.321557
| -232.356864
| 19.579
|
InChI=1S/C4H9N/c1-2-5-3-4-5/h2-4H2,1H3
|
CCN1CC1
| 12.65097
| 3.37781
| 3.01126
| 1.0617
| 50.07
| -0.2299
| 0.095
| 0.3249
| 474.34
| 0.126034
| -212.439286
| -212.433577
| -212.432633
| -212.467838
| 20.247
|
InChI=1S/C4H8O/c1-5-4-2-3-4/h4H,2-3H2,1H3
|
COC1CC1
| 13.06284
| 3.49477
| 3.12333
| 1.0906
| 46.29
| -0.244
| 0.0955
| 0.3395
| 452.0432
| 0.113725
| -232.3174
| -232.311743
| -232.310798
| -232.345925
| 19.738
|
InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2
|
OCC1CC1
| 12.75002
| 3.20516
| 2.88061
| 1.3201
| 46.01
| -0.2601
| 0.079
| 0.339
| 468.6229
| 0.1143
| -232.324966
| -232.319256
| -232.318312
| -232.35363
| 20.059
|
InChI=1S/C3H7NO/c5-2-3-1-4-3/h3-5H,1-2H2/t3-/m1/s1
|
OCC1CN1
| 13.52261
| 3.29848
| 2.97514
| 2.9395
| 42.64
| -0.2436
| 0.0677
| 0.3113
| 445.0397
| 0.103108
| -248.364357
| -248.358808
| -248.357864
| -248.392932
| 19.038
|
InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m0/s1
|
OCC1CO1
| 13.91383
| 3.41925
| 3.06432
| 1.7822
| 38.7
| -0.2641
| 0.0777
| 0.3418
| 424.287
| 0.090736
| -268.248806
| -268.243491
| -268.242547
| -268.277228
| 18.033
|
InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2
|
C1CC=CC1
| 7.29736
| 7.21425
| 3.92627
| 0.1413
| 50.34
| -0.2335
| 0.0325
| 0.2661
| 375.5096
| 0.116471
| -195.226072
| -195.221411
| -195.220467
| -195.253489
| 17.052
|
InChI=1S/C3H5NO/c1-2-5-3-4-1/h3H,1-2H2
|
C1CN=CO1
| 8.50694
| 8.12007
| 4.38248
| 1.6299
| 38.7
| -0.2479
| 0.0241
| 0.272
| 315.6279
| 0.081779
| -247.215049
| -247.210764
| -247.20982
| -247.242343
| 14.168
|
InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2
|
C1OCC=C1
| 8.03792
| 7.90647
| 4.19499
| 1.5715
| 43.73
| -0.2303
| 0.0188
| 0.2491
| 336.0014
| 0.092218
| -231.142581
| -231.138099
| -231.137155
| -231.169932
| 15.461
|
InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2
|
C1CCCC1
| 6.46711
| 6.46539
| 3.72933
| 0.001
| 52
| -0.3078
| 0.0844
| 0.3922
| 414.0869
| 0.140316
| -196.432825
| -196.427608
| -196.426663
| -196.462198
| 18.624
|
InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2
|
C1CCOC1
| 7.13328
| 6.90764
| 3.97481
| 1.465
| 45.06
| -0.2479
| 0.0825
| 0.3304
| 374.1439
| 0.116649
| -232.351764
| -232.346824
| -232.34588
| -232.380488
| 16.873
|
InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2
|
C1COCO1
| 7.8609
| 7.51415
| 4.27374
| 1.3482
| 38.2
| -0.2572
| 0.0865
| 0.3437
| 333.797
| 0.092697
| -268.273739
| -268.269015
| -268.268071
| -268.302293
| 15.172
|
InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2/t4-,5+
|
C1C2CCC12
| 9.13872
| 6.09542
| 4.76786
| 0.2527
| 48.92
| -0.2519
| 0.0987
| 0.3506
| 350.7167
| 0.116089
| -195.179738
| -195.175335
| -195.174391
| -195.206606
| 16.868
|
InChI=1S/C4H6O/c1-3-2-5-4(1)3/h3-4H,1-2H2/t3-,4-/m0/s1
|
C1C2COC12
| 10.16649
| 6.4527
| 5.07931
| 1.7167
| 41.77
| -0.2337
| 0.0853
| 0.319
| 315.0958
| 0.091972
| -231.093096
| -231.088957
| -231.088013
| -231.119749
| 15.312
|
InChI=1S/C4H6O/c1-2-4-3(1)5-4/h3-4H,1-2H2/t3-,4+
|
C1CC2OC12
| 9.60877
| 6.57366
| 5.00982
| 1.8518
| 41.8
| -0.2517
| 0.0951
| 0.3468
| 317.7261
| 0.091787
| -231.102112
| -231.097923
| -231.096979
| -231.128841
| 15.427
|
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
|
N1C=CC=N1
| 9.66859
| 9.44683
| 4.77821
| 2.2277
| 39.17
| -0.2438
| 0.0239
| 0.2677
| 284.6224
| 0.071284
| -226.144377
| -226.140644
| -226.1397
| -226.170637
| 13.255
|
InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
|
N1C=CN=N1
| 10.07849
| 9.91557
| 4.99818
| 4.2954
| 35.66
| -0.2641
| -0.0023
| 0.2618
| 266.8979
| 0.059084
| -242.180146
| -242.176561
| -242.175617
| -242.206312
| 12.248
|
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
|
N1C=NC=N1
| 10.29348
| 9.86616
| 5.03764
| 2.79
| 35.01
| -0.2705
| 0.0059
| 0.2764
| 264.8693
| 0.059902
| -242.205627
| -242.202078
| -242.201134
| -242.231775
| 11.923
|
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
|
N1C=NN=C1
| 10.04746
| 9.93509
| 4.99548
| 5.498
| 35.27
| -0.2551
| 0.0164
| 0.2715
| 266.6747
| 0.059116
| -242.196351
| -242.192733
| -242.191789
| -242.222534
| 12.36
|
InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
|
N1N=CC=N1
| 10.3093
| 9.81117
| 5.02703
| 0.0597
| 35.3
| -0.2742
| -0.0055
| 0.2687
| 265.6333
| 0.059852
| -242.18601
| -242.182459
| -242.181515
| -242.212163
| 11.936
|
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
|
O1C=CC=N1
| 9.8405
| 9.63861
| 4.86926
| 2.8629
| 35.74
| -0.2677
| -0.0138
| 0.2538
| 272.9362
| 0.058014
| -245.994065
| -245.9905
| -245.989556
| -246.020256
| 12.232
|
InChI=1S/C2H2N2O/c1-2-5-4-3-1/h1-2H
|
O1C=CN=N1
| 10.42602
| 9.84405
| 5.06334
| 3.4411
| 32.49
| -0.2862
| -0.044
| 0.2422
| 256.5774
| 0.045382
| -262.035127
| -262.031571
| -262.030627
| -262.061292
| 11.821
|
InChI=1S/C2H2N2O/c1-3-2-5-4-1/h1-2H
|
O1C=NC=N1
| 10.39572
| 10.14933
| 5.13552
| 1.126
| 31.56
| -0.3054
| -0.0335
| 0.2719
| 253.56
| 0.046608
| -262.056533
| -262.053124
| -262.05218
| -262.082625
| 11.003
|
InChI=1S/C2H2N2O/c1-3-4-2-5-1/h1-2H
|
O1C=NN=C1
| 10.38235
| 10.24473
| 5.15654
| 3.1035
| 31.41
| -0.2889
| -0.0178
| 0.2711
| 252.7276
| 0.046502
| -262.065493
| -262.06207
| -262.061126
| -262.091582
| 11.122
|
InChI=1S/CHN3O/c1-2-3-4-5-1/h1H
|
O1C=NN=N1
| 10.78306
| 10.41182
| 5.2971
| 2.8915
| 28.58
| -0.331
| -0.0643
| 0.2667
| 239.8863
| 0.033398
| -278.075775
| -278.072348
| -278.071404
| -278.101859
| 10.82
|
InChI=1S/C2H2N2O/c1-2-4-5-3-1/h1-2H
|
O1N=CC=N1
| 10.52537
| 9.76061
| 5.06429
| 3.2148
| 32.29
| -0.3213
| -0.0515
| 0.2698
| 256.8034
| 0.045873
| -262.017735
| -262.014288
| -262.013344
| -262.043855
| 11.319
|
InChI=1S/CHN3O/c1-2-4-5-3-1/h1H
|
O1N=CN=N1
| 10.97997
| 10.24035
| 5.29863
| 1.9641
| 28.86
| -0.3379
| -0.0815
| 0.2563
| 240.038
| 0.033459
| -278.059333
| -278.055942
| -278.054997
| -278.0854
| 10.694
|
InChI=1S/N4O/c1-2-4-5-3-1
|
O1N=NN=N1
| 11.4029
| 10.6093
| 5.4959
| 0.6581
| 25.66
| -0.3671
| -0.1073
| 0.2598
| 226.0123
| 0.020349
| -294.081616
| -294.078226
| -294.077281
| -294.10766
| 10.401
|
InChI=1S/C4H5NO/c1-3-4(2)5-6/h1,6H,2H3
|
CC(=NO)C#C
| 8.35402
| 2.38993
| 1.87981
| 0.6411
| 54.16
| -0.2383
| -0.0315
| 0.2068
| 618.9851
| 0.081951
| -285.217962
| -285.211126
| -285.210182
| -285.248449
| 23.675
|
InChI=1S/C3H7NO2/c1-3(2-5)4-6/h5-6H,2H2,1H3
|
CC(CO)=NO
| 5.71908
| 2.66918
| 1.86162
| 1.9975
| 49.13
| -0.2502
| 0.0066
| 0.2567
| 639.6693
| 0.105605
| -323.58568
| -323.578268
| -323.577324
| -323.617025
| 25.106
|
InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3
|
CCC(C)=NO
| 6.7828
| 2.18539
| 1.85356
| 0.6759
| 56.46
| -0.239
| 0.0173
| 0.2562
| 699.8479
| 0.129195
| -287.662612
| -287.654946
| -287.654001
| -287.694375
| 26.442
|
InChI=1S/C4H7NO/c6-5-4-2-1-3-4/h6H,1-3H2
|
ON=C1CCC1
| 9.1832
| 2.53155
| 2.06117
| 0.8763
| 53.48
| -0.2405
| 0.0074
| 0.2479
| 599.0421
| 0.107557
| -286.438084
| -286.4319
| -286.430956
| -286.468514
| 21.872
|
InChI=1S/C3H6N2O/c6-5-3-1-4-2-3/h4,6H,1-2H2
|
ON=C1CNC1
| 9.72664
| 2.54748
| 2.08411
| 1.2383
| 49.95
| -0.23
| 0.0026
| 0.2326
| 576.9778
| 0.096619
| -302.472397
| -302.466506
| -302.465561
| -302.501719
| 20.934
|
InChI=1S/C3H5NO2/c5-4-3-1-6-2-3/h5H,1-2H2
|
ON=C1COC1
| 10.19354
| 2.53906
| 2.08688
| 1.1556
| 46.34
| -0.2498
| -0.0046
| 0.2452
| 562.026
| 0.084017
| -322.351046
| -322.345309
| -322.344365
| -322.380266
| 19.932
|
InChI=1S/CF4/c2-1(3,4)5
|
FC(F)(F)F
| 5.71326
| 5.71279
| 5.71267
| 0.0003
| 15.93
| -0.4286
| 0.1935
| 0.6221
| 279.3208
| 0.017147
| -437.484875
| -437.480956
| -437.480011
| -437.512059
| 12.639
|
InChI=1S/C3H5N2O/c4-3-5-1-2-6-3/h1-5H/t3-/m1/s1
|
N=C1NC=CO1
| 9.03286
| 3.98056
| 2.76298
| 3.2823
| 44.74
| -0.1947
| 0.0288
| 0.2235
| 443.1895
| 0.074595
| -301.367422
| -301.362374
| -301.36143
| -301.395667
| 18.338
|
InChI=1S/C3H4NO2/c4-3-5-1-2-6-3/h1-4H
|
N=C1OC=CO1
| 9.19863
| 4.12641
| 2.84857
| 3.6351
| 40.77
| -0.2262
| 0.0118
| 0.238
| 424.2581
| 0.062567
| -321.236907
| -321.232405
| -321.231461
| -321.264644
| 16.38
|
InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
|
O=C1NC=CN1
| 9.01341
| 3.89637
| 2.72039
| 3.6997
| 43.39
| -0.1951
| 0.0406
| 0.2357
| 444.2644
| 0.075511
| -301.405558
| -301.400597
| -301.399653
| -301.433583
| 18.314
|
InChI=1S/C3H3NO2/c5-3-4-1-2-6-3/h1-2H,(H,4,5)
|
O=C1NC=CO1
| 9.20111
| 4.03528
| 2.80507
| 4.6537
| 39.72
| -0.2215
| 0.0207
| 0.2422
| 425.4583
| 0.063077
| -321.276274
| -321.271636
| -321.270692
| -321.3041
| 16.761
|
InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H
|
O=C1OC=CO1
| 9.39188
| 4.18355
| 2.8943
| 4.4195
| 36.02
| -0.253
| 0.0027
| 0.2556
| 406.9334
| 0.050756
| -341.145624
| -341.141349
| -341.140405
| -341.173218
| 15.099
|
InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3
|
CC1=CC=CN1
| 8.61149
| 3.43237
| 2.49228
| 1.9162
| 55.77
| -0.1934
| 0.0496
| 0.243
| 523.1127
| 0.109918
| -249.397368
| -249.391707
| -249.390763
| -249.42627
| 20.832
|
InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
|
CC1=CC=CO1
| 8.84271
| 3.54533
| 2.57115
| 0.5222
| 51.86
| -0.2124
| 0.0239
| 0.2363
| 501.9826
| 0.097415
| -269.267574
| -269.262222
| -269.261277
| -269.2962
| 19.38
|
InChI=1S/C4H5NO/c1-4-2-5-3-6-4/h2-3H,1H3
|
CC1=CN=CO1
| 9.35773
| 3.58145
| 2.6326
| 2.0636
| 47.63
| -0.2364
| 0.0066
| 0.243
| 481.0455
| 0.086244
| -285.328258
| -285.323118
| -285.322174
| -285.356714
| 18.024
|
InChI=1S/C4H5NO/c1-4-5-2-3-6-4/h2-3H,1H3
|
CC1=NC=CO1
| 9.16324
| 3.7188
| 2.68951
| 1.3368
| 47.52
| -0.2371
| 0.0082
| 0.2453
| 474.9666
| 0.086046
| -285.330157
| -285.32495
| -285.324006
| -285.358812
| 18.156
|
InChI=1S/C4H6N2/c5-4-2-1-3-6-4/h1-3,6H,5H2
|
NC1=CC=CN1
| 8.80085
| 3.53327
| 2.54719
| 1.5102
| 51.62
| -0.185
| 0.0556
| 0.2406
| 495.5949
| 0.099063
| -265.441614
| -265.436072
| -265.435128
| -265.470365
| 20.507
|
InChI=1S/C4H5NO/c5-4-2-1-3-6-4/h1-3H,5H2
|
NC1=CC=CO1
| 9.03471
| 3.7
| 2.63327
| 1.5774
| 48.3
| -0.1844
| 0.0397
| 0.2241
| 472.7151
| 0.086472
| -285.313612
| -285.308395
| -285.307451
| -285.341898
| 19.374
|
InChI=1S/C3H4N2O/c4-3-1-5-2-6-3/h1-2H,4H2
|
NC1=CN=CO1
| 9.58198
| 3.73874
| 2.69846
| 2.9659
| 44.3
| -0.2049
| 0.0202
| 0.2251
| 451.8468
| 0.075243
| -301.373496
| -301.368495
| -301.36755
| -301.401649
| 18
|
InChI=1S/C3H4N2O/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
|
NC1=NC=CO1
| 9.35884
| 3.9125
| 2.76625
| 1.8589
| 43.86
| -0.2088
| 0.0284
| 0.2373
| 444.8744
| 0.075481
| -301.381127
| -301.376265
| -301.375321
| -301.409022
| 17.958
|
InChI=1S/C4H5NO/c6-4-2-1-3-5-4/h1-3,5-6H
|
OC1=CC=CN1
| 8.91138
| 3.62931
| 2.57898
| 0.9982
| 47.38
| -0.1814
| 0.0635
| 0.2449
| 474.5019
| 0.0864
| -285.320198
| -285.314886
| -285.313942
| -285.348469
| 19.901
|
InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h1-2,6H,(H,4,5)
|
OC1=CN=CN1
| 9.43187
| 3.67479
| 2.64447
| 2.938
| 43.45
| -0.2022
| 0.0448
| 0.247
| 453.0651
| 0.075256
| -301.377995
| -301.372972
| -301.372028
| -301.40609
| 18.316
|
InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
|
OC1=NC=CN1
| 9.27499
| 3.84435
| 2.71784
| 2.18
| 43.23
| -0.2051
| 0.0505
| 0.2555
| 445.8144
| 0.075677
| -301.389192
| -301.38437
| -301.383426
| -301.417032
| 18.016
|
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