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/C5H9F3O/c1-4(3-9-2)5(6,7)8/h4H,3H2,1-2H3/t4-/m1/s1
|
COCC(C)C(F)(F)F
| 2.93326
| 0.8978
| 0.80528
| 1.9419
| 61.8
| -0.2647
| 0.0827
| 0.3474
| 1,440.122
| 0.141878
| -570.594118
| -570.584099
| -570.583155
| -570.629943
| 34.879
|
InChI=1S/C4H8F3NO/c1-9-2-3(8)4(5,6)7/h3H,2,8H2,1H3/t3-/m1/s1
|
COCC(N)C(F)(F)F
| 3.0464
| 0.89833
| 0.81121
| 3.0217
| 58.34
| -0.2525
| 0.074
| 0.3264
| 1,413.5329
| 0.131159
| -586.636047
| -586.626209
| -586.625264
| -586.671597
| 34.321
|
InChI=1S/C4H7F3O2/c1-9-2-3(8)4(5,6)7/h3,8H,2H2,1H3/t3-/m1/s1
|
COCC(O)C(F)(F)F
| 2.55694
| 1.08228
| 0.90913
| 2.4501
| 54.86
| -0.2674
| 0.0642
| 0.3316
| 1,287.1704
| 0.118298
| -606.512494
| -606.502798
| -606.501854
| -606.548179
| 33.545
|
InChI=1S/C5H9F3O/c6-5(7,8)3-1-2-4-9/h9H,1-4H2
|
OCCCCC(F)(F)F
| 4.48111
| 0.53421
| 0.52786
| 2.1359
| 61.78
| -0.2704
| 0.0732
| 0.3436
| 2,005.3927
| 0.142684
| -570.600312
| -570.590317
| -570.589373
| -570.636847
| 34.617
|
InChI=1S/C4H8F3NO/c5-4(6,7)3-8-1-2-9/h8-9H,1-3H2
|
OCCNCC(F)(F)F
| 3.92517
| 0.69775
| 0.67966
| 2.8297
| 58.69
| -0.2341
| 0.0651
| 0.2993
| 1,616.3345
| 0.131903
| -586.63714
| -586.627552
| -586.626607
| -586.672957
| 33.635
|
InChI=1S/C4H7F3O2/c5-4(6,7)3-9-2-1-8/h8H,1-3H2
|
OCCOCC(F)(F)F
| 3.13826
| 0.89404
| 0.8367
| 2.7442
| 54.98
| -0.268
| 0.0704
| 0.3385
| 1,367.8457
| 0.119301
| -606.513834
| -606.504433
| -606.503489
| -606.550494
| 32.527
|
InChI=1S/C6H11F3/c1-2-3-4-5-6(7,8)9/h2-5H2,1H3
|
CCCCCC(F)(F)F
| 4.38235
| 0.53873
| 0.53258
| 2.2242
| 69.03
| -0.3247
| 0.0827
| 0.4074
| 2,085.1008
| 0.166124
| -534.680514
| -534.670311
| -534.669367
| -534.717223
| 35.884
|
InChI=1S/C5H10F3N/c1-2-3-9-4-5(6,7)8/h9H,2-4H2,1H3
|
CCCNCC(F)(F)F
| 3.67758
| 0.67395
| 0.65405
| 2.7185
| 65.79
| -0.2361
| 0.0721
| 0.3082
| 1,751.5806
| 0.154956
| -550.71442
| -550.704388
| -550.703444
| -550.750982
| 35.199
|
InChI=1S/C5H9F3O/c1-2-3-9-4-5(6,7)8/h2-4H2,1H3
|
CCCOCC(F)(F)F
| 4.45669
| 0.59932
| 0.59088
| 2.8304
| 62.9
| -0.2736
| 0.0756
| 0.3492
| 1,887.4675
| 0.141899
| -570.591512
| -570.581471
| -570.580526
| -570.628468
| 34.259
|
InChI=1S/C5H9F3O/c1-2-9-4-3-5(6,7)8/h2-4H2,1H3
|
CCOCCC(F)(F)F
| 4.47386
| 0.58123
| 0.57366
| 2.0578
| 62.77
| -0.2632
| 0.084
| 0.3472
| 1,918.4958
| 0.142017
| -570.59719
| -570.587184
| -570.586239
| -570.633876
| 34.283
|
InChI=1S/C5H9F3O/c1-9-4-2-3-5(6,7)8/h2-4H2,1H3
|
COCCCC(F)(F)F
| 4.53376
| 0.55916
| 0.55307
| 2.7798
| 62.57
| -0.261
| 0.0804
| 0.3414
| 1,962.0148
| 0.142293
| -570.592526
| -570.582549
| -570.581605
| -570.62915
| 34.103
|
InChI=1S/C8H8/c1-2-8-3-5(8)6-4(1)7(6)8/h1,5-7H,2-3H2/t5-,6-,7-,8-/m1/s1
|
C1C2C3C4=CCC13C24
| 3.87796
| 2.89343
| 2.16287
| 1.4299
| 74.02
| -0.2031
| -0.0535
| 0.1496
| 674.6492
| 0.131068
| -309.315799
| -309.310015
| -309.309071
| -309.344989
| 24.754
|
InChI=1S/C7H6O/c8-6-5-7-3-1-2-4-7/h3-6H,1H2
|
C1C=C2C3C4OC13C24
| 4.9968
| 1.60349
| 1.24477
| 1.5676
| 84.64
| -0.2136
| -0.0912
| 0.1224
| 918.0575
| 0.105308
| -345.307431
| -345.300244
| -345.2993
| -345.338977
| 26.282
|
InChI=1S/C7H7N/c1-2-4-8-5-7(3-1)6-8/h1,4-5H,3,6H2
|
C1N2C3C4=CCC13C24
| 3.65198
| 2.79108
| 2.08318
| 1.9278
| 73.02
| -0.1927
| -0.0475
| 0.1451
| 682.0696
| 0.118677
| -325.361867
| -325.355627
| -325.354682
| -325.391543
| 25.595
|
InChI=1S/C8H8O/c1-3-2-5-4(1)7-6(3)8(5)9-7/h1,4-8H,2H2/t4-,5+,6-,7+,8-/m1/s1
|
C1C2C3OC4C3C1=CC24
| 3.43668
| 2.19661
| 1.94831
| 1.3775
| 75.35
| -0.1928
| -0.0783
| 0.1145
| 771.9737
| 0.138486
| -384.545107
| -384.539579
| -384.538635
| -384.57446
| 24.968
|
InChI=1S/C6H6N2O/c1-3-5-4(9-3)2-8-6(5)7-1/h1-5H,(H,7,8)/t3-,4+,5+
|
N1C2C3OC4C3C1=NC24
| 3.0711
| 2.37481
| 1.6604
| 2.1354
| 78.01
| -0.1648
| -0.0469
| 0.1179
| 793.5666
| 0.114794
| -416.726083
| -416.720091
| -416.719147
| -416.756053
| 25.163
|
InChI=1S/C7H8N2/c1-7-2-9-4-3(6(7)9)8(1)5(4)7/h3-6H,1-2H2/t3-,4-,5+,6+,7-/m0/s1
|
C1N2C3C4C2C11CN4C31
| 3.42059
| 2.38003
| 2.00882
| 1.2297
| 73.78
| -0.2277
| 0.0574
| 0.2851
| 753.3848
| 0.139531
| -380.704336
| -380.69904
| -380.698095
| -380.73353
| 24.008
|
InChI=1S/C7H7NO/c1-7-3-4-2(5(3)9-7)6(7)8(1)4/h2-6H,1H2/t2-,3+,4+,5-,6-,7-/m0/s1
|
C1N2C3C4C5OC1(C35)C24
| 3.33847
| 2.42563
| 2.02591
| 1.179
| 70.06
| -0.2326
| 0.0385
| 0.2711
| 736.3952
| 0.12678
| -400.58001
| -400.574775
| -400.57383
| -400.609175
| 23.674
|
InChI=1S/C8H8O/c9-8-5-4-6-2-1-3-7(6)8/h1-3,7H,4-5H2/t7-/m0/s1
|
C1CC23OC4C2C=C1C34
| 2.79714
| 1.73845
| 1.15764
| 2.4988
| 79.82
| -0.2163
| -0.0311
| 0.1852
| 1,036.0292
| 0.137415
| -384.728977
| -384.721804
| -384.72086
| -384.760968
| 28.158
|
InChI=1S/C7H7NO/c1-2-4-9-7-5-8-6(7)3-1/h1-4,6-8H/t6-,7-/m0/s1
|
N1C2C3OC4C=CC2C134
| 2.65635
| 1.92779
| 1.32312
| 3.0938
| 79.23
| -0.2008
| -0.0319
| 0.1689
| 954.3419
| 0.126416
| -400.666597
| -400.659538
| -400.658593
| -400.698348
| 27.465
|
InChI=1S/C8H10O/c9-5-7-4-6-2-1-3-8(6)7/h2,5,7-8H,1,3-4H2/t7-,8-/m0/s1
|
C1C2C3CCC4OC2C134
| 2.80353
| 1.39193
| 1.26541
| 2.3578
| 82.16
| -0.2282
| -0.023
| 0.2052
| 1,088.5856
| 0.159883
| -385.883387
| -385.875456
| -385.874512
| -385.916279
| 30.339
|
InChI=1S/C9H8/c1-9-6-2-4-7(9)8(9)5-3-6/h2-4,7-8H,1H3/t7-,8+,9-/m0/s1
|
CC12C3C1C1=CC2=CC31
| 2.44575
| 2.20601
| 1.7639
| 2.5857
| 88.03
| -0.1828
| -0.0602
| 0.1226
| 871.1093
| 0.135491
| -347.442438
| -347.435146
| -347.434202
| -347.473495
| 29.399
|
InChI=1S/C8H7N/c1-6-5-7-3-2(8(3,6)7)4(7)9(5)6/h2-5H,1H3/t2-,3+,4-,5+,6-,7+,8+,9?/m0/s1
|
CC12C3N1C1C=C2C=C31
| 3.64155
| 2.0505
| 1.81134
| 1.1422
| 77.34
| -0.2034
| -0.0617
| 0.1417
| 806.242
| 0.124066
| -363.400341
| -363.394025
| -363.393081
| -363.430443
| 26.575
|
InChI=1S/C8H6O/c9-8-3-1-2-4-6(1,5(3)8)7(2,4)8/h1-5,9H/t1-,2-,3+,4-,5+,6+,7+,8-/m1/s1
|
OC12C3C1C1=CC2=CC31
| 3.59188
| 2.06679
| 1.80954
| 1.9951
| 74.23
| -0.202
| -0.0477
| 0.1543
| 780.4107
| 0.112028
| -383.278788
| -383.272589
| -383.271645
| -383.308872
| 26.146
|
InChI=1S/C9H8/c1-7-3-2-4-8(2)5(7)6(7)9(3,4)8/h2-6H,1H3/t2-,3-,4+,5-,6+,7-,8-,9+/m1/s1
|
CC12C3C1C1=CC2C3=C1
| 4.10989
| 1.83963
| 1.69685
| 1.0427
| 81.7
| -0.195
| -0.0467
| 0.1483
| 848.5506
| 0.135983
| -347.359915
| -347.353493
| -347.352549
| -347.390122
| 27.206
|
InChI=1S/C7H6N2/c1-3-6-7(2)4-8-5-9(6)7/h1,4,6H,2H3/t6-,7+,9?/m0/s1
|
CC12C3N1C1=NC2C3=C1
| 2.633
| 1.70035
| 1.32425
| 4.8989
| 80.15
| -0.2137
| -0.088
| 0.1257
| 986.3125
| 0.109664
| -379.531889
| -379.523751
| -379.522807
| -379.564437
| 30.408
|
InChI=1S/C8H6O/c9-8-5-4-6-2-1-3-7(6)8/h2-5,7,9H/t7-/m0/s1
|
OC12C3C1C1=CC2C3=C1
| 3.36333
| 1.66761
| 1.17333
| 2.9472
| 89.71
| -0.1811
| -0.0886
| 0.0925
| 983.1255
| 0.112513
| -383.402375
| -383.395337
| -383.394393
| -383.433536
| 28
|
InChI=1S/C9H10/c1-9-6-3-4-2-5(6)8(9)7(4)9/h4-8H,3H2,1H3/t4-,5+,6-,7+,8-,9+/m1/s1
|
CC12C3C1C1=CC2CC31
| 3.13493
| 1.96124
| 1.79752
| 2.9968
| 82.41
| -0.1884
| 0.0035
| 0.1919
| 871.386
| 0.16006
| -348.639712
| -348.632753
| -348.631809
| -348.6704
| 29.322
|
InChI=1S/C8H8O/c1-8-5-3-2-4(6(5)8)9-7(3)8/h3-7H,1H3/t3-,4+,5-,6+,7-,8-/m1/s1
|
CC12C3C1C1=CC2OC31
| 3.25432
| 2.00549
| 1.82423
| 3.243
| 74.76
| -0.2068
| -0.0122
| 0.1946
| 830.161
| 0.136237
| -384.564263
| -384.557592
| -384.556648
| -384.594804
| 27.667
|
InChI=1S/C7H8N2/c1-7-4-2-3-5(7)9(7)6(3)8-4/h3-5H,2H2,1H3/t3-,4+,5-,7+,9?/m0/s1
|
CC12C3C4CC1N=C4N23
| 3.00324
| 2.01224
| 1.9133
| 3.8331
| 74.62
| -0.1931
| -0.0709
| 0.1222
| 830.1389
| 0.13534
| -380.718006
| -380.7112
| -380.710255
| -380.748521
| 28.542
|
InChI=1S/C8H9N/c1-8-4-2-5-6(3-4)9(8)7(5)8/h2,4,6-7H,3H2,1H3/t4-,6-,7-,8+,9?/m1/s1
|
CC12C3N1C1CC2C=C31
| 3.14041
| 2.06404
| 1.89986
| 3.7345
| 80.36
| -0.1852
| 0.0134
| 0.1985
| 832.1811
| 0.147709
| -364.679063
| -364.672127
| -364.671183
| -364.709768
| 28.778
|
InChI=1S/C6H7N3/c7-4-5-3-6-8-1-2-9(5)6/h1,3,5H,2,7H2/t5-/m0/s1
|
NC12C3C1C1=NC2CN31
| 4.15756
| 1.26461
| 1.10131
| 3.3411
| 82.98
| -0.1965
| -0.0365
| 0.1599
| 1,091.8944
| 0.124947
| -396.824879
| -396.817474
| -396.81653
| -396.85683
| 28.605
|
InChI=1S/C8H8O/c9-8-5-2-3-1-4(5)7(8)6(3)8/h3-7,9H,2H2/t3-,4+,5-,6+,7-,8-/m1/s1
|
OC12C3C1C1=CC2CC31
| 3.16649
| 1.99782
| 1.82711
| 2.7397
| 74.89
| -0.193
| -0.0105
| 0.1825
| 821.9849
| 0.136563
| -384.55892
| -384.552355
| -384.551411
| -384.589195
| 28.046
|
InChI=1S/C7H6O2/c8-7-4-2-1-3(5(4)7)9-6(2)7/h2-6,8H/t2-,3+,4-,5+,6-,7+/m1/s1
|
OC12C3C1C1=CC2OC31
| 3.2946
| 2.03985
| 1.84853
| 2.3551
| 67.14
| -0.2125
| -0.0262
| 0.1863
| 781.6557
| 0.11256
| -420.482004
| -420.475686
| -420.474742
| -420.512158
| 26.498
|
InChI=1S/C6H6N2O/c9-6-2-1-8-4(6)3(6)5(8)7-2/h2-4,9H,1H2/t2-,3-,4-,6-/m0/s1
|
OC12C3C1C1=NC2CN31
| 3.08253
| 2.06785
| 1.96278
| 2.5282
| 68.86
| -0.2042
| -0.0779
| 0.1264
| 774.4374
| 0.113135
| -416.644949
| -416.638857
| -416.637913
| -416.674828
| 26.158
|
InChI=1S/C9H8/c1-7-3-2-4-6-8(4,5(3)7)9(2,6)7/h2-6H,1H3/t2-,3+,4+,5-,6-,7+,8-,9-/m0/s1
|
CC12C3C1C1=CC3C2=C1
| 3.94557
| 1.83165
| 1.72017
| 0.9626
| 81.91
| -0.1958
| -0.0449
| 0.1509
| 852.4265
| 0.136049
| -347.361488
| -347.355067
| -347.354123
| -347.391701
| 27.194
|
InChI=1S/C7H6N2/c1-7(5-9-7)6-2-3-8-4-6/h2,4-5H,1H3/t7-/m1/s1
|
CC12C3C4N=C(C=C14)N23
| 3.70512
| 1.39074
| 1.07965
| 3.4981
| 83.64
| -0.2225
| -0.1124
| 0.1101
| 1,062.7157
| 0.108719
| -379.539084
| -379.530886
| -379.529941
| -379.571964
| 30.537
|
InChI=1S/C8H7N/c1-6-5-7-2-3(7)8(6,7)4(2)9(5)6/h2-5H,1H3/t2-,3-,4-,5-,6+,7+,8+,9?/m0/s1
|
CC12C3N1C1C=C3C=C21
| 4.10607
| 1.84975
| 1.75785
| 1.3066
| 77.8
| -0.2034
| -0.0616
| 0.1418
| 826.7168
| 0.124194
| -363.40227
| -363.395911
| -363.394967
| -363.432446
| 26.566
|
InChI=1S/C8H6O/c9-8-3-1-2-4-6(2,5(3)8)7(1,4)8/h1-5,9H/t1-,2-,3-,4+,5-,6-,7-,8+/m1/s1
|
OC12C3C1C1=CC3C2=C1
| 4.03697
| 1.85557
| 1.74599
| 0.9114
| 74.24
| -0.2021
| -0.0497
| 0.1523
| 800.6664
| 0.112512
| -383.282668
| -383.276594
| -383.27565
| -383.31254
| 25.939
|
InChI=1S/C9H10/c1-9-4-2-5-6(3-4)8(9)7(5)9/h4-8H,2H2,1H3/t4-,5+,6-,7+,8-,9+/m0/s1
|
CC12C3C1C1=CC3CC21
| 3.02495
| 2.02899
| 1.88358
| 2.7836
| 82.16
| -0.1878
| 0.0085
| 0.1963
| 856.3923
| 0.159954
| -348.639983
| -348.633045
| -348.632101
| -348.670583
| 29.361
|
InChI=1S/C8H8O/c1-8-5-3-2-4(6(5)8)9-7(3)8/h2,4-7H,1H3/t4-,5+,6-,7+,8+/m1/s1
|
CC12C3C1C1=CC3OC21
| 3.40195
| 1.93909
| 1.78947
| 1.5564
| 77.86
| -0.1911
| -0.0845
| 0.1066
| 837.2883
| 0.134397
| -384.515057
| -384.507943
| -384.506999
| -384.546083
| 28.855
|
InChI=1S/C7H8N2/c1-5-2-3-6-7(5)9-4-8-6/h2,6-7H,3H2,1H3/t6-,7+/m0/s1
|
CC12C3C4CC1C(=N4)N23
| 2.85108
| 1.84002
| 1.24849
| 3.2329
| 77.94
| -0.2175
| -0.0503
| 0.1672
| 992.6623
| 0.135944
| -380.81106
| -380.803258
| -380.802314
| -380.843393
| 29.851
|
InChI=1S/C8H9N/c1-8-3-2-4(9-8)6-5(3)7(6)8/h3-4,6-7H,2H2,1H3/t3-,4+,6+,7-,8-/m0/s1
|
CC12C3N1C1CC2C3=C1
| 3.02698
| 2.07351
| 1.90182
| 0.1098
| 82.67
| -0.1982
| -0.0488
| 0.1494
| 835.1474
| 0.147975
| -364.687295
| -364.68053
| -364.679586
| -364.717706
| 28.762
|
InChI=1S/C8H8O/c9-8-3-1-4-5(2-3)7(8)6(4)8/h3-7,9H,1H2/t3-,4+,5-,6+,7-,8-/m0/s1
|
OC12C3C1C1=CC3CC21
| 3.05945
| 2.09152
| 1.91351
| 3.7203
| 75.49
| -0.1857
| 0.0267
| 0.2125
| 806.2521
| 0.135702
| -384.556879
| -384.549986
| -384.549041
| -384.58755
| 28.632
|
InChI=1S/C7H6O2/c8-7-3-1-2-5(4(3)7)9-6(2)7/h2-6,8H/t2-,3+,4+,5-,6+,7-/m1/s1
|
OC12C3C1C1=CC3OC21
| 2.8624
| 2.2762
| 1.80209
| 1.4521
| 68.92
| -0.1965
| -0.0576
| 0.1389
| 786.5024
| 0.112894
| -420.480733
| -420.474503
| -420.473559
| -420.510813
| 26.254
|
InChI=1S/C9H10/c1-9-6-3-4-2-5(6)8(9)7(4)9/h4-8H,2H2,1H3/t4-,5+,6-,7+,8-,9+/m0/s1
|
CC12C3C1C1CC3C2=C1
| 3.56122
| 1.8266
| 1.7578
| 2.6531
| 82.42
| -0.1882
| 0.004
| 0.1921
| 880.3544
| 0.159966
| -348.64074
| -348.633709
| -348.632765
| -348.671477
| 29.424
|
InChI=1S/C8H8O/c1-8-3-2-4-5(8)6(8)7(3)9-4/h3-7H,1H3/t3-,4-,5+,6+,7+,8+/m0/s1
|
CC12C3C1C1OC3C2=C1
| 3.71382
| 1.84662
| 1.78505
| 3.0836
| 74.43
| -0.2064
| -0.0116
| 0.1949
| 837.8578
| 0.136054
| -384.564965
| -384.558235
| -384.557291
| -384.595538
| 27.796
|
InChI=1S/C7H8N2/c1-7-4-3-2-9(5(4)7)6(7)8-3/h3-5H,2H2,1H3/t3-,4-,5+,7-/m1/s1
|
CC12C3C1N1CC3N=C21
| 3.70013
| 1.86033
| 1.68606
| 3.0732
| 75.66
| -0.2022
| -0.0821
| 0.1201
| 859.4671
| 0.136508
| -380.721537
| -380.714912
| -380.713968
| -380.751987
| 27.664
|
InChI=1S/C8H9N/c1-8-5-3-2-4(6(5)8)9-7(3)8/h3-4,6-7H,2H2,1H3/t3-,4+,6+,7-,8-/m1/s1
|
CC12C3C4CC(C=C14)N23
| 3.6277
| 1.82906
| 1.77476
| 0.6367
| 83.6
| -0.1937
| -0.0457
| 0.1481
| 861.345
| 0.14815
| -364.688912
| -364.682075
| -364.681131
| -364.719496
| 28.573
|
InChI=1S/C8H9N/c1-8-5-2-4-3-6(5)9(8)7(4)8/h2,4,6-7H,3H2,1H3/t4-,6-,7+,8-,9?/m0/s1
|
CC12C3C4CC(N13)C2=C4
| 3.68081
| 1.85833
| 1.81657
| 3.0746
| 80.36
| -0.1864
| -0.0059
| 0.1805
| 850.5781
| 0.147665
| -364.680114
| -364.673062
| -364.672118
| -364.711052
| 28.864
|
InChI=1S/C8H8O/c9-8-5-2-3-1-4(5)7(8)6(3)8/h3-7,9H,1H2/t3-,4+,5-,6+,7-,8-/m0/s1
|
OC12C3C1C1CC3C2=C1
| 3.5942
| 1.86545
| 1.79273
| 3.5079
| 74.91
| -0.1909
| -0.0056
| 0.1853
| 828.51
| 0.136286
| -384.559208
| -384.552566
| -384.551621
| -384.589503
| 28.22
|
InChI=1S/C7H6O2/c8-7-2-1-3-4(7)5(7)6(2)9-3/h2-6,8H/t2-,3-,4+,5+,6+,7-/m0/s1
|
OC12C3C1C1OC3C2=C1
| 3.75204
| 1.88715
| 1.82025
| 3.5357
| 67.13
| -0.2089
| -0.0207
| 0.1882
| 786.2082
| 0.112235
| -420.482253
| -420.475874
| -420.47493
| -420.512427
| 26.66
|
InChI=1S/C6H6N2O/c9-6-3-2-1-8(4(3)6)5(6)7-2/h2-4,9H,1H2/t2-,3-,4+,6+/m1/s1
|
OC12C3C1N1CC3N=C21
| 3.76654
| 1.88673
| 1.71541
| 2.8744
| 68.51
| -0.2087
| -0.0889
| 0.1198
| 806.6963
| 0.113228
| -416.642338
| -416.636198
| -416.635254
| -416.672291
| 26.155
|
InChI=1S/C9H10/c1-9-4-6-2-3-7(5-9)8(6)9/h2,4,8H,3,5H2,1H3/t8-,9+/m1/s1
|
CC12CC34CC=C(C13)C24
| 3.78892
| 1.61275
| 1.37922
| 1.4429
| 97.02
| -0.1575
| -0.0912
| 0.0663
| 987.1182
| 0.156184
| -348.566447
| -348.558725
| -348.557781
| -348.597729
| 31.934
|
InChI=1S/C8H8O/c1-5-4-6-2-3-7(9)8(5)6/h2,4,8H,3H2,1H3/t8-/m0/s1
|
CC12OC34CC=C(C13)C24
| 2.77196
| 1.56217
| 1.05877
| 2.3062
| 83.81
| -0.2151
| -0.0232
| 0.1919
| 1,122.6407
| 0.135276
| -384.678652
| -384.670683
| -384.669739
| -384.711299
| 30.188
|
InChI=1S/C8H8O/c9-8-4-2-1-3-7(5-8)6-8/h1,4-5,9H,3,6H2/t8-/m1/s1
|
OC12CC34CC=C(C13)C24
| 3.39337
| 1.65217
| 1.37761
| 1.4779
| 81.04
| -0.2185
| -0.0383
| 0.1802
| 948.1845
| 0.135036
| -384.576055
| -384.568668
| -384.567724
| -384.607015
| 30.795
|
InChI=1S/C9H10/c1-4-7-6-5-2-3-9(4,7)8(5)6/h2,4,6-8H,3H2,1H3/t4-,6-,7-,8-,9-/m1/s1
|
CC1C2C3C4=CCC13C24
| 3.60121
| 1.65672
| 1.41282
| 1.5261
| 85.67
| -0.2014
| -0.0515
| 0.1498
| 971.536
| 0.158963
| -348.60836
| -348.601028
| -348.600084
| -348.639441
| 30.453
|
InChI=1S/C8H9N/c1-5-7-3-2-6-4-9(5)8(6)7/h2,4-5,8H,3H2,1H3/t5-,8-/m0/s1
|
CC1N2C3C4=CCC13C24
| 3.35113
| 1.79016
| 1.40929
| 1.8057
| 92.98
| -0.1693
| -0.1041
| 0.0652
| 948.9617
| 0.144613
| -364.587575
| -364.579951
| -364.579007
| -364.618907
| 30.975
|
InChI=1S/C8H9N/c1-9-7-5-4-2-3-8(7,9)6(4)5/h2,5-7H,3H2,1H3/t5-,6+,7+,8-,9?/m0/s1
|
CN1C2C3C4=CCC13C24
| 3.63247
| 1.74015
| 1.47284
| 0.8183
| 82.97
| -0.2044
| -0.055
| 0.1494
| 927.4789
| 0.147108
| -364.639427
| -364.632258
| -364.631314
| -364.670376
| 29.576
|
InChI=1S/C8H8O/c9-7-6-4-3-1-2-8(6,7)5(3)4/h1,4-7,9H,2H2/t4-,5+,6-,7+,8-/m0/s1
|
OC1C2C3C4=CCC13C24
| 3.65328
| 1.66873
| 1.42042
| 0.8087
| 78.23
| -0.2092
| -0.058
| 0.1512
| 921.5134
| 0.135485
| -384.532543
| -384.525501
| -384.524557
| -384.563401
| 29.182
|
InChI=1S/C7H11NO/c1-8-6-2-7(8)4-9-3-5(6)7/h5-6H,2-4H2,1H3/t5-,6+,7+/m1/s1
|
CN1C2CC11COCC21
| 3.56693
| 1.44238
| 1.26292
| 1.569
| 79.94
| -0.2228
| 0.0828
| 0.3056
| 1,060.6837
| 0.172342
| -403.0387
| -403.031118
| -403.030174
| -403.070528
| 30.511
|
InChI=1S/C7H11NO/c1-8-4-2-7(8)3-5(9)6(4)7/h4-6,9H,2-3H2,1H3/t4-,5+,6+,7-/m0/s1
|
CN1C2CC11CC(O)C21
| 2.70455
| 1.6461
| 1.41364
| 2.7921
| 80.93
| -0.2206
| 0.0723
| 0.2929
| 1,018.8859
| 0.17104
| -403.006103
| -402.998386
| -402.997441
| -403.037739
| 31.855
|
InChI=1S/C9H12/c1-5-2-7-4-8-3-6(1)9(5,7)8/h5-8H,1-4H2/t5-,6+,7-,8+,9-
|
C1C2CC3CC4CC1C234
| 2.74553
| 2.00151
| 1.36002
| 0.4506
| 91.34
| -0.2008
| -0.0152
| 0.1856
| 995.0389
| 0.183006
| -349.790689
| -349.783068
| -349.782124
| -349.822503
| 31.336
|
InChI=1S/C8H10O/c1-2-9-7-4-6-3-5(1)8(6)7/h2,5-7H,1,3-4H2/t5-,6-,7+/m1/s1
|
C1C2CC3OC4CC1C234
| 2.83041
| 1.9984
| 1.41781
| 1.9977
| 91.95
| -0.1386
| -0.0638
| 0.0747
| 942.7307
| 0.158927
| -385.748296
| -385.74118
| -385.740236
| -385.779365
| 29.845
|
InChI=1S/C7H9NO/c1-2-9-6-3-5-4-8(1)7(5)6/h2,5-6H,1,3-4H2/t5-,6-/m0/s1
|
C1C2CN3CC4OC1C234
| 2.8946
| 2.08696
| 1.42818
| 2.148
| 88.57
| -0.1325
| -0.0539
| 0.0786
| 915.8811
| 0.14686
| -401.792449
| -401.785191
| -401.784247
| -401.823773
| 29.474
|
InChI=1S/C7H8O2/c1-2-8-5-3-6-7(5)4(1)9-6/h2,4-6H,1,3H2/t4-,5-,6+/m1/s1
|
C1C2OC3CC4OC1C234
| 2.90067
| 2.05927
| 1.45675
| 2.3806
| 84.17
| -0.1575
| -0.0752
| 0.0823
| 892.5613
| 0.135006
| -421.679014
| -421.672181
| -421.671237
| -421.709861
| 28.307
|
InChI=1S/C8H10O/c1-4-2-8-3-5(6(1)8)7(8)9-4/h4-7H,1-3H2/t4-,5-,6-,7+,8+/m1/s1
|
C1C2C3CC4CC13C2O4
| 3.12173
| 1.95772
| 1.91143
| 1.4371
| 78.33
| -0.235
| 0.0942
| 0.3291
| 846.5551
| 0.163548
| -385.826182
| -385.820415
| -385.81947
| -385.855796
| 26.177
|
InChI=1S/C9H12/c1-5-2-8-6-4-9(8,3-5)7(1)6/h5-8H,1-4H2/t5-,6+,7+,8-,9-
|
C1C2C3CC4CC2C13C4
| 3.01698
| 1.89549
| 1.84489
| 0.2864
| 85.74
| -0.2465
| 0.092
| 0.3384
| 895.6742
| 0.187833
| -349.901681
| -349.895706
| -349.894762
| -349.93142
| 27.489
|
InChI=1S/C8H10O/c1-4-2-7-5-3-8(7,9-4)6(1)5/h4-7H,1-3H2/t4-,5+,6+,7-,8+
|
C1C2C3CC4CC2C13O4
| 3.09994
| 1.9658
| 1.89316
| 1.447
| 77.78
| -0.2476
| 0.0811
| 0.3287
| 849.7933
| 0.163634
| -385.814978
| -385.809206
| -385.808262
| -385.844608
| 26.226
|
InChI=1S/C7H8O2/c1-4-3-2-7(4)6(3)8-5(1)9-7/h3-6H,1-2H2/t3-,4-,5+,6+,7-/m1/s1
|
C1C2C3CC4OC2C13O4
| 3.2299
| 2.02454
| 1.96007
| 1.7397
| 70.28
| -0.2505
| 0.071
| 0.3215
| 801.6841
| 0.139275
| -421.7415
| -421.735945
| -421.735001
| -421.770998
| 24.855
|
InChI=1S/C7H8O2/c1-3-5-7(1)2-4(8-5)9-6(3)7/h3-6H,1-2H2/t3-,4+,5-,6+,7-
|
C1C2C3OC4CC13C2O4
| 3.23767
| 2.02287
| 1.9819
| 2.1011
| 70.5
| -0.2508
| 0.0836
| 0.3344
| 798.0812
| 0.139644
| -421.754627
| -421.749139
| -421.748195
| -421.784075
| 24.583
|
InChI=1S/C7H9NO/c1-4-3-8-5-2-7(1,8)6(5)9-4/h4-6H,1-3H2/t4-,5-,6-,7+/m1/s1
|
C1C2C3OC4CN2C13C4
| 3.17344
| 2.01595
| 1.96622
| 0.8088
| 75.03
| -0.2108
| 0.088
| 0.2988
| 817.6336
| 0.151201
| -401.859197
| -401.853493
| -401.852549
| -401.888757
| 25.714
|
InChI=1S/C8H11N/c1-5-2-7-8(3-5)4-9(7)6(1)8/h5-7H,1-4H2/t5-,6-,7+,8-
|
C1N2C3CC4CC2C13C4
| 3.08572
| 1.9131
| 1.87526
| 1.9005
| 81.97
| -0.2086
| 0.0824
| 0.291
| 871.4877
| 0.175911
| -365.922771
| -365.916841
| -365.915897
| -365.952493
| 26.965
|
InChI=1S/C7H9NO/c1-4-2-6-7(9-4)3-8(6)5(1)7/h4-6H,1-3H2/t4-,5-,6+,7+
|
C1N2C3CC4CC2C13O4
| 3.17845
| 1.97751
| 1.91188
| 0.6916
| 74.29
| -0.2264
| 0.0641
| 0.2906
| 827.7783
| 0.151586
| -401.835917
| -401.830161
| -401.829217
| -401.865555
| 25.762
|
InChI=1S/C8H8O/c1-2-3-4(2)6-7-5(3)8(1,6)9-7/h2-7H,1H2/t2-,3+,4-,5+,6-,7+,8-
|
C1C2C3C2C2C4OC12C34
| 3.51898
| 2.15095
| 1.87617
| 2.3177
| 73.27
| -0.2283
| 0.0744
| 0.3027
| 785.0566
| 0.139289
| -384.596376
| -384.59102
| -384.590076
| -384.625639
| 24.482
|
InChI=1S/C8H9N/c1-3-4-6-7-5(3)8(1,4)2-9(6)7/h3-7H,1-2H2/t3-,4+,5-,6+,7-,8-,9?
|
C1C2C3C4C5C2C13CN45
| 3.59419
| 2.11325
| 1.87425
| 1.5614
| 77.39
| -0.2346
| 0.0878
| 0.3224
| 802.5517
| 0.152397
| -364.732075
| -364.726719
| -364.725775
| -364.761334
| 24.517
|
InChI=1S/C9H10/c1-3-5-6(3)8-4-2-9(1,8)7(4)5/h3-8H,1-2H2/t3-,4+,5+,6-,7-,8+,9-
|
C1C2C3C4C5CC13C2C45
| 3.45974
| 2.11888
| 1.8445
| 0.2462
| 81.37
| -0.2499
| 0.1023
| 0.3523
| 825.843
| 0.164037
| -348.696763
| -348.691301
| -348.690357
| -348.726069
| 25.376
|
InChI=1S/C8H9N/c1-3-5-6-4-2-8(1,5)7(3)9(4)6/h3-7H,1-2H2/t3-,4+,5+,6+,7+,8-,9?/m1/s1
|
C1C2C3C4C5CC13C2N45
| 3.53569
| 2.16998
| 1.87468
| 1.6747
| 77.35
| -0.2301
| 0.0938
| 0.3239
| 800.3447
| 0.152293
| -364.737867
| -364.732498
| -364.731554
| -364.767136
| 24.515
|
InChI=1S/C8H9N/c1-3-5-6-4-2-8(1,6)9(4)7(3)5/h3-7H,1-2H2/t3-,4+,5-,6-,7-,8-/m0/s1
|
C1C2C3C4C5CC13N2C45
| 3.52243
| 2.18585
| 1.90252
| 1.4529
| 77.63
| -0.2229
| 0.0977
| 0.3206
| 796.9713
| 0.151939
| -364.733608
| -364.72822
| -364.727276
| -364.762857
| 24.82
|
InChI=1S/C8H8O/c1-2-5-3-4-6(2)8(1,5)9-7(3)4/h2-7H,1H2/t2-,3-,4+,5+,6-,7+,8-
|
C1C2C3C4C5OC13C2C45
| 3.56068
| 2.19551
| 1.92067
| 1.3774
| 73.24
| -0.2427
| 0.0904
| 0.3331
| 777.3913
| 0.139809
| -384.609506
| -384.604306
| -384.603362
| -384.638652
| 23.968
|
InChI=1S/C7H7NO/c1-2-4-3-5-6(8(2)4)7(1,3)9-5/h2-6H,1H2/t2-,3+,4-,5+,6-,7-,8?/m1/s1
|
C1C2C3C4C5OC14C5N23
| 3.59483
| 2.19899
| 1.90423
| 1.6637
| 69.37
| -0.2254
| 0.0588
| 0.2842
| 760.7472
| 0.127406
| -400.633868
| -400.628599
| -400.627654
| -400.663098
| 23.658
|
InChI=1S/C7H7NO/c1-7-2-4-5(8(1)4)3(7)6(2)9-7/h2-6H,1H2/t2-,3+,4+,5-,6-,7+,8?
|
C1N2C3C2C2C4OC12C34
| 3.65648
| 2.14237
| 1.90439
| 1.2976
| 69.52
| -0.2393
| 0.0608
| 0.3002
| 762.6354
| 0.127495
| -400.629713
| -400.624444
| -400.6235
| -400.658942
| 23.697
|
InChI=1S/C7H8N2/c1-7-2-9-5(7)3-4(6(7)9)8(1)3/h3-6H,1-2H2/t3-,4+,5+,6-,7+,8?
|
C1N2C3C4C5C2C13CN45
| 3.67118
| 2.14314
| 1.89501
| 1.248
| 73.6
| -0.2233
| 0.072
| 0.2953
| 780.3553
| 0.140458
| -380.753918
| -380.748619
| -380.747675
| -380.783148
| 23.972
|
InChI=1S/C8H9N/c1-3-4-5(3)7-8(1)2-9(7)6(4)8/h3-7H,1-2H2/t3-,4+,5-,6-,7+,8-
|
C1N2C3C4C5CC13C2C45
| 3.52845
| 2.15131
| 1.86582
| 1.9576
| 77.4
| -0.2122
| 0.0881
| 0.3003
| 803.1904
| 0.152222
| -364.720374
| -364.714974
| -364.71403
| -364.74965
| 24.796
|
InChI=1S/C7H7NO/c1-7-5-2-3(4(2)9-7)6(7)8(1)5/h2-6H,1H2/t2-,3+,4-,5-,6+,7+
|
C1N2C3C4C5OC13C2C45
| 3.64015
| 2.21764
| 1.93793
| 0.8626
| 69.48
| -0.2316
| 0.0742
| 0.3058
| 756.3557
| 0.127862
| -400.633052
| -400.627892
| -400.626948
| -400.662186
| 23.434
|
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