Datasets:
index
int64 1
134k
| 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
-40.48
| G
float64 -714.6
-40.5
| Cv
float64 6
47
| smiles
stringlengths 1
28
| canonsmiles
stringlengths 1
34
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 1
21
| scaffold
stringlengths 0
31
| rdkit_WT
float64 16
152
| rdkit_MR
float64 3.61
43.7
| rdkit_LogP
float64 -4.91
3.76
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
66,386
| 2.25998
| 1.57756
| 1.39477
| 1.9325
| 71.43
| -0.2402
| -0.0345
| 0.2056
| 1,055.2287
| 0.158077
| -460.176296
| -460.167571
| -460.166627
| -460.209546
| 32.876
|
CC1(OCCCO1)C=O
|
CC1(C=O)OCCCO1
| false
|
CCC1(C)CCCCC1
|
C1COCOC1
| 130.143
| 30.99
| 0.3384
| 3
| 0
|
27,939
| 2.60873
| 1.32169
| 0.88201
| 5.5955
| 74.48
| -0.2027
| -0.0224
| 0.1803
| 1,234.8552
| 0.112487
| -453.985324
| -453.976646
| -453.975702
| -454.018681
| 31.773
|
NC1=CC(C=O)=C(N)O1
|
Nc1cc(C=O)c(N)o1
| false
|
CCC1CC(C)CC1C
|
c1ccoc1
| 126.115
| 32.9203
| 0.2565
| 4
| 2
|
31,094
| 2.6809
| 1.26856
| 0.89547
| 1.3051
| 68.04
| -0.1604
| 0.0693
| 0.2297
| 1,250.4084
| 0.122479
| -475.027858
| -475.018242
| -475.017298
| -475.062382
| 34.267
|
COC1=C(O)NC(O)=C1
|
COc1cc(O)[nH]c1O
| false
|
CCC1CC(C)CC1C
|
c1cc[nH]c1
| 129.115
| 30.6743
| 0.4345
| 3
| 3
|
1,839
| 6.45943
| 2.03657
| 1.57872
| 4.6322
| 60.8
| -0.2383
| -0.0204
| 0.2178
| 758.1085
| 0.114051
| -324.634377
| -324.627477
| -324.626532
| -324.665631
| 24.429
|
CC1=CC(=O)NC1
|
CC1=CC(=O)NC1
| true
|
CC1CCC(C)C1
|
O=C1C=CCN1
| 97.117
| 26.7667
| 0.0625
| 1
| 1
|
127,581
| 3.26539
| 1.36045
| 0.97189
| 2.8043
| 86.15
| -0.2015
| -0.0441
| 0.1574
| 1,212.6364
| 0.148803
| -398.15322
| -398.144675
| -398.14373
| -398.186311
| 31.951
|
CN1N=CC(C)=CC1=N
|
Cc1cnn(C)c(=N)c1
| false
|
CC1CCC(C)C(C)C1
|
N=c1cccn[nH]1
| 123.159
| 33.7997
| 0.20799
| 3
| 1
|
69,707
| 4.04848
| 1.3705
| 1.25226
| 2.9087
| 73.55
| -0.2452
| 0.0051
| 0.2503
| 1,032.825
| 0.136172
| -417.94579
| -417.938273
| -417.937328
| -417.977559
| 29.47
|
CC12CN1C1C2OC1=N
|
CC12CN1C1C(=N)OC12
| false
|
CC1CC2C1C1CC21C
|
N=C1OC2C3CN3C12
| 124.143
| 31.4987
| -0.18103
| 3
| 1
|
63,912
| 3.00507
| 1.38686
| 1.23902
| 2.185
| 76.01
| -0.2487
| -0.0109
| 0.2378
| 1,085.8272
| 0.158793
| -423.016206
| -423.007811
| -423.006867
| -423.048848
| 33.009
|
CC1(O)CC2OC2C=C1
|
CC1(O)C=CC2OC2C1
| false
|
CC1(C)CCC2CC2C1
|
C1=CC2OC2CC1
| 126.155
| 33.0418
| 0.4647
| 2
| 1
|
118,224
| 3.77726
| 0.59672
| 0.59131
| 2.6835
| 86.48
| -0.2567
| 0.0658
| 0.3226
| 2,073.4187
| 0.225762
| -426.636731
| -426.624903
| -426.623959
| -426.674298
| 42.824
|
CCCC(O)CC(C)O
|
CCCC(O)CC(C)O
| true
|
CCCC(C)CC(C)C
| 132.203
| 37.2126
| 0.9183
| 2
| 2
|
|
12,877
| 2.62033
| 2.13448
| 1.73147
| 1.2431
| 74.2
| -0.2405
| 0.0712
| 0.3117
| 894.1393
| 0.178157
| -349.008232
| -349.000254
| -348.99931
| -349.039887
| 31.214
|
CC12CCCC1C2O
|
CC12CCCC1C2O
| true
|
CC1C2CCCC12C
|
C1CC2CC2C1
| 112.172
| 31.4548
| 1.1673
| 1
| 1
|
128,147
| 2.38899
| 1.20246
| 0.83981
| 4.8218
| 79.05
| -0.2219
| -0.0551
| 0.1668
| 1,361.506
| 0.134009
| -451.316043
| -451.30564
| -451.304696
| -451.3525
| 34.92
|
CNC1=C(NC)N=NO1
|
CNc1nnoc1NC
| false
|
CCC1CCCC1CC
|
c1conn1
| 128.135
| 33.3914
| 0.153
| 5
| 2
|
24,653
| 4.70008
| 1.26791
| 1.03604
| 2.2995
| 75.34
| -0.2533
| -0.0412
| 0.212
| 1,102.3153
| 0.115989
| -413.013837
| -413.006851
| -413.005907
| -413.045748
| 25.666
|
C1CN1C1=NC=NC=N1
|
c1ncnc(N2CC2)n1
| false
|
C1CCC(C2CC2)CC1
|
c1ncnc(N2CC2)n1
| 122.131
| 32.04
| -0.3084
| 4
| 0
|
94,527
| 2.48553
| 1.20337
| 1.10554
| 1.3472
| 76.37
| -0.2465
| -0.0935
| 0.153
| 1,215.4413
| 0.157235
| -423.038192
| -423.028771
| -423.027827
| -423.07369
| 33.487
|
CC1CCC1C(=O)C=O
|
CC1CCC1C(=O)C=O
| true
|
CCC(C)C1CCC1C
|
C1CCC1
| 126.155
| 32.959
| 0.8005
| 2
| 0
|
8,808
| 5.34092
| 1.2404
| 1.01955
| 0.0001
| 56.02
| -0.2662
| -0.0556
| 0.2106
| 1,113.7615
| 0.104636
| -456.861455
| -456.852505
| -456.85156
| -456.896491
| 28.877
|
COC(=O)C(=O)OC
|
COC(=O)C(=O)OC
| true
|
CCC(C)C(C)CC
| 118.088
| 24.032
| -0.6676
| 4
| 0
|
|
44,219
| 4.02352
| 1.26168
| 1.19323
| 3.8697
| 75.03
| -0.2313
| 0.0156
| 0.2469
| 1,078.6512
| 0.136528
| -417.950423
| -417.942965
| -417.942021
| -417.982351
| 29.51
|
N=C1NC2C1OC21CC1
|
N=C1NC2C1OC21CC1
| true
|
CC1CC2C1CC21CC1
|
N=C1NC2C1OC21CC1
| 124.143
| 31.4884
| -0.13313
| 2
| 2
|
57,277
| 2.26589
| 1.35089
| 1.22831
| 3.1815
| 82.85
| -0.2337
| 0.0369
| 0.2706
| 1,183.8859
| 0.18177
| -383.268141
| -383.258464
| -383.25752
| -383.302286
| 36.043
|
CC(C)(C#N)N1CCC1
|
CC(C)(C#N)N1CCC1
| true
|
CCC(C)(C)C1CCC1
|
C1CNC1
| 124.187
| 35.882
| 0.99428
| 2
| 0
|
95,756
| 2.25883
| 1.26981
| 1.03169
| 0.1056
| 95.49
| -0.2842
| 0.0758
| 0.36
| 1,372.3077
| 0.252975
| -353.597713
| -353.587755
| -353.586811
| -353.63135
| 40.202
|
CC1CCCC(C)(C)C1
|
CC1CCCC(C)(C)C1
| true
|
CC1CCCC(C)(C)C1
|
C1CCCCC1
| 126.243
| 41.413
| 3.2227
| 0
| 0
|
132,755
| 2.36648
| 1.79076
| 1.02582
| 3.4494
| 67.25
| -0.2538
| -0.0307
| 0.2231
| 1,061.4946
| 0.100165
| -486.002294
| -485.994697
| -485.993752
| -486.0349
| 27.821
|
CC1=C(F)C(F)=NC=C1
|
Cc1ccnc(F)c1F
| false
|
CC1CCCC(C)C1C
|
c1ccncc1
| 129.109
| 28.89
| 1.66822
| 1
| 0
|
29,875
| 3.10664
| 1.42332
| 0.98818
| 7.9132
| 79.1
| -0.2226
| -0.0179
| 0.2047
| 1,165.4927
| 0.136901
| -418.070546
| -418.06211
| -418.061165
| -418.103969
| 30.893
|
CN1C=CC(=O)N=C1C
|
Cc1nc(=O)ccn1C
| false
|
CC1CCC(C)C(C)C1
|
O=c1cc[nH]cn1
| 124.143
| 34.215
| 0.08872
| 3
| 0
|
105,630
| 2.03311
| 1.34334
| 1.17335
| 3.0508
| 79.2
| -0.2655
| 0.022
| 0.2876
| 1,214.0124
| 0.169701
| -403.153485
| -403.143786
| -403.142842
| -403.187964
| 35.272
|
CCC1(COC1C)C#N
|
CCC1(C#N)COC1C
| false
|
CCC1(CC)CCC1C
|
C1COC1
| 125.171
| 33.751
| 1.32508
| 2
| 0
|
8,054
| 3.59052
| 1.88932
| 1.5424
| 4.9857
| 62.71
| -0.2714
| 0.0016
| 0.273
| 824.1169
| 0.107675
| -378.64973
| -378.642856
| -378.641912
| -378.680703
| 25.975
|
OC12CN(C1)C2C#N
|
N#CC1N2CC1(O)C2
| false
|
CCC1C2CC1(C)C2
|
C1C2CN1C2
| 110.116
| 25.9238
| -1.06112
| 3
| 1
|
115,667
| 2.24591
| 1.04736
| 0.79778
| 0.991
| 88.66
| -0.2319
| 0.0575
| 0.2894
| 1,541.3393
| 0.180425
| -387.046227
| -387.035747
| -387.034803
| -387.083709
| 36.36
|
COC1CCC1C#CC
|
CC#CC1CCC1OC
| false
|
CCCC1CCC1CC
|
C1CCC1
| 124.183
| 36.971
| 1.4347
| 1
| 0
|
81,562
| 3.09304
| 1.18753
| 1.04772
| 3.2746
| 79.95
| -0.2384
| 0.0282
| 0.2666
| 1,232.3587
| 0.171303
| -403.131542
| -403.122619
| -403.121675
| -403.165727
| 33.836
|
CC1C2CC1C2C(N)=O
|
CC1C2CC1C2C(N)=O
| true
|
CC(C)C1C2CC1C2C
|
C1C2CC1C2
| 125.171
| 33.4454
| 0.3737
| 1
| 1
|
101,202
| 3.80767
| 1.04586
| 0.96545
| 3.5583
| 70.92
| -0.2468
| 0.0575
| 0.3043
| 1,258.8574
| 0.159695
| -460.101573
| -460.09326
| -460.092316
| -460.13477
| 32.078
|
OCC(O)C1C2COC12
|
OCC(O)C1C2COC21
| false
|
CCC(C)C1C2CCC21
|
C1OC2CC12
| 130.143
| 29.8126
| -1.0156
| 3
| 2
|
111,841
| 2.66641
| 1.4578
| 1.27603
| 2.9123
| 76.29
| -0.2353
| 0.005
| 0.2403
| 1,072.7996
| 0.160877
| -423.002879
| -422.994885
| -422.993941
| -423.035555
| 31.066
|
OCC1C2OCC=CC12
|
OCC1C2C=CCOC21
| false
|
CCC1C2CCCCC12
|
C1=CC2CC2OC1
| 126.155
| 32.9458
| 0.1797
| 2
| 1
|
87,883
| 3.16556
| 1.24254
| 1.22568
| 1.3153
| 75.14
| -0.2434
| 0.0698
| 0.3132
| 1,112.1308
| 0.159091
| -422.964231
| -422.956206
| -422.955262
| -422.996971
| 31.257
|
OC1CC11CC2OCC12
|
OC1CC12CC1OCC12
| false
|
CC1CC12CC1CCC12
|
C1OC2CC3(CC3)C12
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
119,653
| 3.75127
| 1.02028
| 0.92626
| 1.284
| 83.05
| -0.2216
| 0.0666
| 0.2883
| 1,363.247
| 0.183304
| -383.16031
| -383.151867
| -383.150923
| -383.193922
| 32.5
|
CCCC12NC3C1NC23
|
CCCC12NC3C1NC32
| false
|
CCCC12CC3C1CC32
|
N1C2C3NC2C13
| 124.187
| 35.2744
| -0.1489
| 2
| 2
|
118,881
| 2.86318
| 1.15116
| 0.99858
| 2.5962
| 78.78
| -0.2467
| 0.0835
| 0.3302
| 1,303.8937
| 0.179849
| -424.181352
| -424.171905
| -424.170961
| -424.21581
| 35.404
|
CCOC1(C)CC2OC12
|
CCOC1(C)CC2OC21
| false
|
CCCC1(C)CC2CC21
|
C1CC2OC12
| 128.171
| 33.309
| 0.9527
| 2
| 0
|
123,713
| 3.19348
| 2.22642
| 1.50756
| 1.737
| 69.84
| -0.2389
| -0.0453
| 0.1936
| 830.4631
| 0.115725
| -416.720084
| -416.714047
| -416.713103
| -416.750337
| 24.301
|
C1C2OCC3=C2N1N=C3
|
c1nn2c3c1COC3C2
| false
|
C1CC2CC3CCC1C23
|
c1nn2c3c1COC3C2
| 122.127
| 29.757
| 0.468
| 3
| 0
|
125,442
| 4.73717
| 0.80177
| 0.72085
| 2.9064
| 71.11
| -0.2675
| -0.019
| 0.2485
| 1,548.9501
| 0.135354
| -455.156729
| -455.147572
| -455.146628
| -455.192022
| 31.626
|
CC1=NC(CCO)=NO1
|
Cc1nc(CCO)no1
| false
|
CCCC1CCC(C)C1
|
c1ncon1
| 128.131
| 29.8248
| -0.08718
| 4
| 1
|
17,592
| 2.76076
| 2.45946
| 1.85125
| 1.6213
| 64.26
| -0.228
| 0.0672
| 0.2952
| 781.3269
| 0.129962
| -383.681226
| -383.674005
| -383.67306
| -383.712076
| 28.611
|
OC12CC1(O)C1CC21
|
OC12CC1(O)C1CC12
| false
|
CC12CC1(C)C1CC12
|
C1C2C1C1CC21
| 112.128
| 26.1136
| -0.498
| 2
| 2
|
128,475
| 3.78535
| 1.05947
| 0.86116
| 4.2313
| 70.24
| -0.2738
| -0.0422
| 0.2317
| 1,314.8466
| 0.13451
| -455.094961
| -455.086093
| -455.085149
| -455.129953
| 31.055
|
COC(C)C1=NON=C1
|
COC(C)c1cnon1
| false
|
CCC(C)C1CCCC1
|
c1cnon1
| 128.131
| 29.722
| 0.777
| 4
| 0
|
24,608
| 4.72212
| 1.07589
| 0.96024
| 2.8902
| 74.16
| -0.2188
| 0.0324
| 0.2511
| 1,222.0731
| 0.138702
| -418.023479
| -418.01588
| -418.014936
| -418.056739
| 28.031
|
C1CC(O1)C1=CNC=N1
|
c1nc(C2CCO2)c[nH]1
| false
|
C1CCC(C2CCC2)C1
|
c1nc(C2CCO2)c[nH]1
| 124.143
| 31.8977
| 0.8711
| 2
| 1
|
64,935
| 4.43284
| 0.6957
| 0.6532
| 1.6505
| 80.54
| -0.2558
| 0.0118
| 0.2677
| 1,718.4272
| 0.133192
| -421.747731
| -421.738473
| -421.737529
| -421.783628
| 32.634
|
CC1(CO1)C#CC1CO1
|
CC1(C#CC2CO2)CO1
| false
|
CC1(CCC2CC2)CC1
|
C(#CC1CO1)C1CO1
| 124.139
| 31.873
| 0.1775
| 2
| 0
|
95,105
| 2.60309
| 1.5872
| 1.18965
| 3.0816
| 69.77
| -0.2791
| -0.0073
| 0.2718
| 1,044.6354
| 0.12394
| -437.881777
| -437.873819
| -437.872874
| -437.914282
| 29.632
|
CC1OCC2OC12C#N
|
CC1OCC2OC12C#N
| true
|
CCC12CC1CCC2C
|
C1OCC2OC12
| 125.127
| 28.631
| 0.06628
| 3
| 0
|
22,603
| 3.12418
| 1.22884
| 1.05346
| 1.9396
| 70.05
| -0.2458
| -0.0113
| 0.2345
| 1,157.1853
| 0.121665
| -474.932857
| -474.924106
| -474.923162
| -474.966177
| 32.57
|
CC12OC1C(=NO)C2O
|
CC12OC1C(=NO)C2O
| true
|
CCC1C(C)C2(C)CC12
|
N=C1CC2OC12
| 129.115
| 28.5063
| -0.6514
| 4
| 2
|
87,144
| 2.80567
| 1.23225
| 1.06143
| 2.2207
| 82.5
| -0.2305
| 0.0655
| 0.296
| 1,257.7138
| 0.192462
| -404.31233
| -404.302373
| -404.301429
| -404.347259
| 38.18
|
CC1NC1(C)C1(O)CC1
|
CC1NC1(C)C1(O)CC1
| true
|
CC1CC1(C)C1(C)CC1
|
C1CC1C1CN1
| 127.187
| 35.1865
| 0.2617
| 2
| 2
|
48,889
| 3.23843
| 1.52768
| 1.37041
| 3.4626
| 72.68
| -0.2451
| -0.0293
| 0.2158
| 969.6204
| 0.136973
| -421.790289
| -421.783426
| -421.782482
| -421.82182
| 27.307
|
O=CC12CC3C(C1)OC23
|
O=CC12CC3OC1C3C2
| false
|
CCC12CC3CC1C3C2
|
C1C2CC3C1OC23
| 124.139
| 29.882
| 0.3627
| 2
| 0
|
75,448
| 2.15938
| 1.51594
| 1.22253
| 0.5558
| 90.4
| -0.2333
| 0.0242
| 0.2575
| 1,165.9618
| 0.180907
| -349.946838
| -349.937184
| -349.93624
| -349.980697
| 36.961
|
CC1=CCCC1(C)C#C
|
C#CC1(C)CCC=C1C
| false
|
CCC1(C)CCCC1C
|
C1=CCCC1
| 120.195
| 39.931
| 2.366
| 0
| 0
|
121,473
| 4.50536
| 0.61734
| 0.55033
| 3.0488
| 87.65
| -0.245
| -0.0089
| 0.2362
| 2,018.59
| 0.18104
| -420.441788
| -420.431136
| -420.430192
| -420.478342
| 36.922
|
CCCN=CN(C)C=O
|
CCCN=CN(C)C=O
| true
|
CCCCCC(C)CC
| 128.175
| 37.477
| 0.5129
| 2
| 0
|
|
62,392
| 2.50006
| 1.84983
| 1.38415
| 3.9025
| 78.53
| -0.2468
| 0.0126
| 0.2594
| 993.2221
| 0.161589
| -382.050184
| -382.04243
| -382.041486
| -382.082014
| 30.91
|
CC1(C#N)C2CN1CC2
|
CC1(C#N)C2CCN1C2
| false
|
CCC1(C)C2CCC1C2
|
C1CN2CC1C2
| 122.171
| 33.698
| 0.60418
| 2
| 0
|
6,177
| 3.31406
| 1.30914
| 1.18555
| 2.1856
| 75.4
| -0.2389
| 0.0737
| 0.3125
| 1,149.226
| 0.186362
| -366.24712
| -366.237261
| -366.236317
| -366.281465
| 36.322
|
CC(O)C1NC1(C)C
|
CC(O)C1NC1(C)C
| true
|
CC(C)C1CC1(C)C
|
C1CN1
| 115.176
| 32.6835
| 0.1176
| 2
| 2
|
22,949
| 2.46953
| 1.13097
| 0.81209
| 3.2731
| 75.47
| -0.2567
| -0.0166
| 0.2401
| 1,375.1734
| 0.134265
| -455.080814
| -455.071597
| -455.070653
| -455.116198
| 32.421
|
ON=C1CCC1OC=N
|
N=COC1CCC1=NO
| false
|
CCCC1CCC1CC
|
N=C1CCC1
| 128.131
| 32.1122
| 0.60267
| 4
| 2
|
49,425
| 3.83919
| 1.362
| 1.34752
| 2.7777
| 63.54
| -0.2519
| -0.0293
| 0.2226
| 960.5224
| 0.113796
| -457.74976
| -457.743286
| -457.742342
| -457.781123
| 25.248
|
O=CC1C2C3OC1OC23
|
O=CC1C2OC3C(O2)C13
| false
|
CCC1C2CC3C(C2)C13
|
C1C2OC3C1C3O2
| 126.111
| 26.578
| -0.445
| 3
| 0
|
6,907
| 4.67267
| 1.05582
| 0.98581
| 0.8686
| 81.7
| -0.2528
| 0.0579
| 0.3106
| 1,261.9315
| 0.174418
| -311.831488
| -311.822121
| -311.821176
| -311.865297
| 35.053
|
CC1(C)CC1CC#C
|
C#CCC1CC1(C)C
| false
|
CCCC1CC1(C)C
|
C1CC1
| 108.184
| 35.338
| 2.0558
| 0
| 0
|
16,162
| 4.46666
| 1.61633
| 1.38218
| 1.7305
| 72.31
| -0.2413
| 0.0063
| 0.2476
| 954.5836
| 0.15385
| -347.801507
| -347.794022
| -347.793078
| -347.833165
| 28.851
|
CCC12OC1CC=C2
|
CCC12C=CCC1O2
| false
|
CCC12CCCC1C2
|
C1=CC2OC2C1
| 110.156
| 31.652
| 1.4939
| 1
| 0
|
88,950
| 2.98988
| 0.92367
| 0.87541
| 2.1171
| 86.53
| -0.2281
| 0.0813
| 0.3095
| 1,509.7303
| 0.214485
| -405.527881
| -405.517037
| -405.516093
| -405.564148
| 40.76
|
CC1CN1CC(C)(C)O
|
CC1CN1CC(C)(C)O
| true
|
CC1CC1CC(C)(C)C
|
C1CN1
| 129.203
| 37.3328
| 0.4614
| 2
| 1
|
91,002
| 3.39251
| 1.56498
| 1.52265
| 1.7825
| 73.57
| -0.2371
| 0.0745
| 0.3117
| 950.4961
| 0.162268
| -423.012946
| -423.006156
| -423.005211
| -423.043822
| 28.55
|
OC1CC2C3CC2C1O3
|
OC1CC2C3CC2C1O3
| true
|
CC1CC2C3CC1C2C3
|
C1CC2C3CC2C1O3
| 126.155
| 30.8818
| 0.1545
| 2
| 1
|
20,292
| 5.11764
| 1.54411
| 1.45069
| 1.0887
| 75.9
| -0.2218
| 0.0943
| 0.3161
| 935.3111
| 0.167387
| -327.833917
| -327.827147
| -327.826203
| -327.865008
| 27.097
|
C1CN1C1C2CC1C2
|
C1C2CC1C2N1CC1
| false
|
C1CC1C1C2CC1C2
|
C1C2CC1C2N1CC1
| 109.172
| 31.575
| 0.7104
| 1
| 0
|
77,973
| 3.54102
| 1.19825
| 1.03977
| 4.1049
| 67.31
| -0.244
| 0.0081
| 0.2521
| 1,130.8955
| 0.123779
| -474.959437
| -474.951614
| -474.950669
| -474.99174
| 30.115
|
OC1C2C(O)C1N2C=O
|
O=CN1C2C(O)C1C2O
| false
|
CCC1C2C(C)C1C2C
|
C1C2CC1N2
| 129.115
| 27.4926
| -2.069
| 3
| 2
|
81,187
| 3.33014
| 1.05737
| 0.95229
| 3.9003
| 69.49
| -0.2456
| -0.0249
| 0.2208
| 1,245.964
| 0.13326
| -458.896622
| -458.887976
| -458.887032
| -458.930976
| 31.543
|
OC1C2CC1(CC=O)O2
|
O=CCC12CC(O1)C2O
| false
|
CCCC12CC(C1)C2C
|
C1C2CC1O2
| 128.127
| 28.9088
| -0.5224
| 3
| 1
|
89,333
| 1.90223
| 1.74486
| 1.10816
| 4.1843
| 78.38
| -0.2429
| 0.0197
| 0.2625
| 1,141.3087
| 0.146698
| -401.939771
| -401.930878
| -401.929934
| -401.973073
| 33.539
|
CC1CC2(O)CC12C#N
|
CC1CC2(O)CC12C#N
| true
|
CCC12CC1(C)CC2C
|
C1CC2CC12
| 123.155
| 31.3938
| 0.67098
| 2
| 1
|
91,837
| 3.6347
| 1.18443
| 1.08912
| 4.3995
| 76.42
| -0.2854
| 0.0049
| 0.2903
| 1,159.9591
| 0.14826
| -401.963813
| -401.955714
| -401.95477
| -401.996297
| 31.114
|
CC1CC2OC2(C1)C#N
|
CC1CC2OC2(C#N)C1
| false
|
CCC12CC(C)CC1C2
|
C1CC2OC2C1
| 123.155
| 31.615
| 1.07748
| 2
| 0
|
68,475
| 2.80984
| 1.68401
| 1.28631
| 1.8955
| 75.94
| -0.2398
| 0.0062
| 0.246
| 1,014.8
| 0.160144
| -423.004992
| -422.997344
| -422.996399
| -423.0365
| 31.419
|
OC12CC(C1)OCC=C2
|
OC12C=CCOC(C1)C2
| false
|
CC12CCCCC(C1)C2
|
C1=CC2CC(C2)OC1
| 126.155
| 33.0638
| 0.4663
| 2
| 1
|
45,082
| 2.88719
| 1.84274
| 1.31022
| 3.5112
| 70
| -0.2553
| 0.0018
| 0.2571
| 951.4607
| 0.126024
| -437.859335
| -437.85248
| -437.851536
| -437.890696
| 27.256
|
N=C1OC2CC2C2OC12
|
N=C1OC2CC2C2OC12
| true
|
CC1CC2CC2C2CC12
|
N=C1OC2CC2C2OC12
| 125.127
| 29.3677
| 0.14977
| 3
| 1
|
71,783
| 3.06826
| 1.96716
| 1.79926
| 0.2304
| 73.11
| -0.2209
| 0.0475
| 0.2684
| 856.953
| 0.149428
| -401.863439
| -401.857008
| -401.856064
| -401.893771
| 27.247
|
CC12CC3C4OC1C4N23
|
CC12CC3C4OC1C4N32
| false
|
CC12CC3C4CC1C4C32
|
C1C2C3OC4C1N2C34
| 123.155
| 31.098
| -0.0174
| 2
| 0
|
99,934
| 3.47013
| 0.70899
| 0.68038
| 5.5208
| 94.57
| -0.2792
| -0.0328
| 0.2464
| 1,732.6243
| 0.168643
| -366.016564
| -366.005958
| -366.005014
| -366.052339
| 38.16
|
CCC(C)(C)C#CC#N
|
CCC(C)(C)C#CC#N
| true
|
CCCCC(C)(C)CC
| 121.183
| 37.461
| 1.94958
| 1
| 0
|
|
128,697
| 2.4503
| 1.55815
| 0.95826
| 5.5195
| 67.86
| -0.2585
| -0.0465
| 0.212
| 1,132.5223
| 0.091074
| -448.93158
| -448.923805
| -448.92286
| -448.964404
| 27.266
|
COC1=NNN=C1C#N
|
COc1n[nH]nc1C#N
| false
|
CCC1CCCC1CC
|
c1cn[nH]n1
| 124.103
| 27.6497
| -0.31502
| 4
| 1
|
17,862
| 4.58314
| 1.67352
| 1.50329
| 3.321
| 65.12
| -0.2422
| 0.0765
| 0.3187
| 878.4958
| 0.129198
| -383.640529
| -383.633565
| -383.632621
| -383.671527
| 26.857
|
CC1OC11C2CC1O2
|
CC1OC12C1CC2O1
| false
|
CC1CC12C1CC2C1
|
C1C2OC1C21CO1
| 112.128
| 26.556
| 0.315
| 2
| 0
|
128,829
| 3.17453
| 1.10022
| 0.85732
| 3.0227
| 74.92
| -0.251
| -0.0052
| 0.2458
| 1,348.5657
| 0.146531
| -439.072925
| -439.063707
| -439.062763
| -439.107774
| 32.194
|
COCC1=NOC=C1C
|
COCc1nocc1C
| false
|
CCCC1CCCC1C
|
c1cnoc1
| 127.143
| 31.953
| 1.12942
| 3
| 0
|
110,671
| 3.01471
| 1.50651
| 1.3389
| 1.6197
| 77.42
| -0.2349
| 0.0732
| 0.3081
| 1,050.8955
| 0.173082
| -403.109673
| -403.101889
| -403.100945
| -403.142076
| 30.195
|
COC1C2C3CCC1N23
|
COC1C2CCC3C1N23
| false
|
CCC1C2CCC3C1C23
|
C1CC2C3CC1N23
| 125.171
| 33.234
| 0.2302
| 2
| 0
|
124,807
| 4.08604
| 1.03421
| 0.88298
| 2.9237
| 70.65
| -0.2716
| -0.0232
| 0.2484
| 1,322.502
| 0.134494
| -455.160341
| -455.151063
| -455.150118
| -455.19519
| 32.484
|
CC(O)C1=NOC(C)=N1
|
Cc1nc(C(C)O)no1
| false
|
CC1CCC(C(C)C)C1
|
c1ncon1
| 128.131
| 29.6688
| 0.43132
| 4
| 1
|
109,602
| 2.00407
| 1.37398
| 1.03462
| 2.8193
| 79.27
| -0.2412
| 0.0238
| 0.265
| 1,244.895
| 0.156073
| -422.969447
| -422.959241
| -422.958297
| -423.004309
| 37.721
|
CC1C(CO)C1(O)C#C
|
C#CC1(O)C(C)C1CO
| false
|
CCC1C(C)C1(C)CC
|
C1CC1
| 126.155
| 33.5226
| -0.3911
| 2
| 2
|
112,080
| 2.46918
| 1.41944
| 1.0402
| 2.1732
| 65.62
| -0.2575
| -0.0425
| 0.215
| 1,128.6018
| 0.124016
| -475.028656
| -475.020292
| -475.019347
| -475.062645
| 29.64
|
OCC1N=COC1C=O
|
O=CC1OC=NC1CO
| false
|
CCC1CCCC1CC
|
C1=NCCO1
| 129.115
| 30.3028
| -1.0267
| 4
| 1
|
96,668
| 2.7453
| 1.08082
| 0.97101
| 0.8693
| 85.46
| -0.2389
| 0.034
| 0.273
| 1,383.9234
| 0.190608
| -404.345818
| -404.335027
| -404.334083
| -404.38221
| 38.716
|
CN=C(C)OC1(C)CC1
|
CN=C(C)OC1(C)CC1
| true
|
CCC(C)CC1(C)CC1
|
C1CC1
| 127.187
| 37.757
| 1.6037
| 2
| 0
|
82,846
| 3.13224
| 1.75124
| 1.74122
| 1.9833
| 73.08
| -0.2453
| 0.0881
| 0.3334
| 903.4542
| 0.162218
| -423.030355
| -423.023653
| -423.022709
| -423.061151
| 27.974
|
CC1C2OC3CC2C1O3
|
CC1C2OC3CC2C1O3
| true
|
CC1C2CC3CC1C2C3
|
C1C2OC3CC2C1O3
| 126.155
| 30.805
| 0.7661
| 2
| 0
|
84,602
| 2.62173
| 1.5908
| 1.22141
| 1.8108
| 79.62
| -0.2462
| -0.0079
| 0.2384
| 1,057.984
| 0.134565
| -384.645037
| -384.636876
| -384.635931
| -384.677426
| 31.781
|
CC1C=CC2OC12C#C
|
C#CC12OC1C=CC2C
| false
|
CCC12CC1CCC2C
|
C1=CC2OC2C1
| 120.151
| 34.741
| 0.9631
| 1
| 0
|
4,290
| 3.85531
| 2.02662
| 1.32835
| 4.9742
| 64.41
| -0.2103
| -0.0115
| 0.1987
| 846.298
| 0.098756
| -394.832837
| -394.826381
| -394.825436
| -394.863383
| 24.846
|
OC1=NC(=N)C=CN1
|
N=c1cc[nH]c(O)n1
| false
|
CC1CCCC(C)C1
|
N=c1cc[nH]cn1
| 111.104
| 26.1072
| -0.40523
| 3
| 3
|
76,494
| 3.26034
| 1.03031
| 0.98251
| 1.494
| 77.02
| -0.2064
| 0.0503
| 0.2567
| 1,312.5517
| 0.169338
| -440.222034
| -440.212658
| -440.211714
| -440.256129
| 35.129
|
CN1CC2(C1)C(O)C2O
|
CN1CC2(C1)C(O)C2O
| true
|
CC1CC2(C1)C(C)C2C
|
C1CC12CNC2
| 129.159
| 31.9436
| -1.3464
| 3
| 2
|
35,053
| 2.3717
| 1.48461
| 1.43073
| 1.1759
| 84.4
| -0.218
| 0.0333
| 0.2513
| 1,067.2459
| 0.172561
| -365.963104
| -365.954975
| -365.954031
| -365.995483
| 32.435
|
C#CC1C2CCCCN12
|
C#CC1C2CCCCN12
| true
|
CCC1C2CCCCC12
|
C1CCN2CC2C1
| 121.183
| 36.966
| 0.8563
| 1
| 0
|
77,875
| 2.0581
| 1.65391
| 1.26806
| 2.0827
| 76.73
| -0.2268
| -0.0149
| 0.2119
| 1,102.7073
| 0.157013
| -423.02011
| -423.010587
| -423.009643
| -423.054084
| 34.986
|
CC1C2C(O)C(=O)C12C
|
CC1C2C(O)C(=O)C12C
| true
|
CC1C(C)C2(C)C(C)C12
|
O=C1CC2CC12
| 126.155
| 31.7748
| 0.2022
| 2
| 1
|
91,004
| 4.05939
| 1.34582
| 1.18779
| 1.2141
| 82.48
| -0.2357
| 0.0932
| 0.3289
| 1,116.3658
| 0.185102
| -387.057356
| -387.050058
| -387.049113
| -387.088735
| 30.389
|
CC1CC2C3CC2C3O1
|
CC1CC2C3CC2C3O1
| true
|
CC1CC2C3CC2C3C1
|
C1CC2C3CC2C3O1
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
55,465
| 3.22878
| 1.16549
| 0.9187
| 3.3029
| 75.52
| -0.2392
| 0.0384
| 0.2776
| 1,285.2985
| 0.172691
| -440.338072
| -440.329312
| -440.328368
| -440.372027
| 33.368
|
NC(=O)C1CCCCO1
|
NC(=O)C1CCCCO1
| true
|
CC(C)C1CCCCC1
|
C1CCOCC1
| 129.159
| 32.7854
| 0.0408
| 2
| 1
|
90,964
| 2.78551
| 1.65055
| 1.38783
| 1.5561
| 74.5
| -0.2306
| 0.0773
| 0.3079
| 1,011.4314
| 0.158505
| -422.972651
| -422.964761
| -422.963817
| -423.004653
| 31.257
|
CC1OC2C3OC2(C)C13
|
CC1OC2C3OC2(C)C13
| true
|
CC1CC2C3CC2(C)C13
|
C1OC2C3OC2C13
| 126.155
| 31.103
| 0.561
| 2
| 0
|
65,318
| 3.47595
| 0.97752
| 0.95315
| 4.4028
| 84.76
| -0.2656
| 0.0322
| 0.2979
| 1,332.1601
| 0.170612
| -366.00733
| -365.998201
| -365.997257
| -366.041389
| 34.527
|
CC1(CC1C#N)C1CC1
|
CC1(C2CC2)CC1C#N
| false
|
CCC1CC1(C)C1CC1
|
C1CC1C1CC1
| 121.183
| 34.551
| 1.94618
| 1
| 0
|
3,564
| 5.38794
| 3.07656
| 3.05458
| 1.5021
| 55.34
| -0.234
| 0.0775
| 0.3114
| 532.7787
| 0.116425
| -324.500475
| -324.495728
| -324.494784
| -324.528642
| 20.008
|
C1C2OC1C1NC21
|
C1C2OC1C1NC21
| true
|
C1C2CC1C1CC21
|
C1C2OC1C1NC21
| 97.117
| 23.9897
| -0.5021
| 2
| 1
|
124,276
| 4.32463
| 1.0258
| 0.83772
| 4.6487
| 78.18
| -0.2385
| -0.033
| 0.2056
| 1,356.4127
| 0.135877
| -418.065416
| -418.056361
| -418.055417
| -418.100111
| 31.868
|
CC(=O)C1=NNC(C)=C1
|
CC(=O)c1cc(C)[nH]n1
| false
|
CC1CCC(C(C)C)C1
|
c1cn[nH]c1
| 124.143
| 33.3292
| 0.92072
| 2
| 1
|
71,383
| 2.71022
| 1.83534
| 1.31898
| 4.3215
| 65.99
| -0.2373
| 0.0028
| 0.2401
| 939.3885
| 0.112345
| -453.87925
| -453.871597
| -453.870653
| -453.911012
| 29.935
|
NC12C3N(CC13O)C2=O
|
NC12C(=O)N3CC1(O)C32
| false
|
CC1C2CC3(C)C2C13C
|
O=C1C2C3CN1C32
| 126.115
| 27.3692
| -2.347
| 3
| 2
|
98,194
| 3.00525
| 0.99412
| 0.90147
| 1.9725
| 79.4
| -0.24
| 0.0374
| 0.2773
| 1,414.3189
| 0.191174
| -441.518724
| -441.507105
| -441.506161
| -441.556397
| 40.882
|
CNC(=O)C(C)(C)CO
|
CNC(=O)C(C)(C)CO
| true
|
CCC(C)C(C)(C)CC
| 131.175
| 34.9335
| -0.2491
| 2
| 2
|
|
97,849
| 4.10211
| 0.69634
| 0.63245
| 2.521
| 78.69
| -0.24
| 0.0218
| 0.2618
| 1,752.7349
| 0.14658
| -439.011852
| -439.002016
| -439.001072
| -439.04862
| 34.396
|
OCC#CC1NCC1O
|
OCC#CC1NCC1O
| true
|
CCCCC1CCC1C
|
C1CNC1
| 127.143
| 32.6593
| -1.6852
| 3
| 3
|
49,251
| 3.12602
| 1.1803
| 0.89024
| 3.346
| 85.95
| -0.2465
| -0.049
| 0.1975
| 1,291.7519
| 0.160418
| -385.919307
| -385.911013
| -385.910069
| -385.952727
| 31.279
|
O=CC1=CCC=CCC1
|
O=CC1=CCC=CCC1
| true
|
CCC1CCCCCC1
|
C1=CCCC=CC1
| 122.167
| 37.138
| 1.8518
| 1
| 0
|
62,625
| 2.27077
| 1.86327
| 1.57377
| 1.4951
| 77.57
| -0.2301
| 0.0628
| 0.2929
| 984.5466
| 0.169646
| -403.084103
| -403.075535
| -403.074591
| -403.116342
| 34.212
|
CC1(O)C2C3N2CC13C
|
CC1(O)C2C3N2CC31C
| false
|
CC1(C)C2C3CC1(C)C32
|
C1C2CN3C1C23
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
92,815
| 2.75226
| 1.77227
| 1.5566
| 1.4377
| 80.33
| -0.2275
| -0.0101
| 0.2174
| 943.2652
| 0.160992
| -385.821079
| -385.813767
| -385.812822
| -385.852398
| 30.158
|
OC1CC=C2CC3C1C23
|
OC1CC=C2CC3C2C13
| false
|
CC1CCC2CC3C1C23
|
C1=C2CC3C(CC1)C23
| 122.167
| 33.7938
| 0.9433
| 1
| 1
|
101,721
| 3.82795
| 0.70743
| 0.64572
| 1.3788
| 89.93
| -0.2514
| 0.0706
| 0.322
| 1,868.1448
| 0.226745
| -389.486207
| -389.474935
| -389.47399
| -389.523555
| 41.038
|
CCC(O)CC1CC1C
|
CCC(O)CC1CC1C
| true
|
CCC(C)CC1CC1C
|
C1CC1
| 128.215
| 38.1858
| 1.8034
| 1
| 1
|
92,676
| 3.16029
| 1.15339
| 0.93015
| 0.7487
| 93.96
| -0.2234
| -0.0143
| 0.2091
| 1,320.1939
| 0.181623
| -349.950415
| -349.941009
| -349.940064
| -349.984154
| 36.307
|
CC1CC=C(C#C)C1C
|
C#CC1=CCC(C)C1C
| false
|
CCC1CCC(C)C1C
|
C1=CCCC1
| 120.195
| 39.861
| 2.2219
| 0
| 0
|
81,135
| 3.44502
| 1.13558
| 1.02209
| 5.4849
| 69.34
| -0.2549
| 0.0314
| 0.2863
| 1,166.9041
| 0.123127
| -437.825788
| -437.817562
| -437.816618
| -437.859085
| 30.571
|
OC1C2CC1(CC#N)O2
|
N#CCC12CC(O1)C2O
| false
|
CCCC12CC(C1)C2C
|
C1C2CC1O2
| 125.127
| 28.4578
| -0.19772
| 3
| 1
|
110,419
| 3.12016
| 1.22915
| 1.12612
| 0.8721
| 86.7
| -0.2004
| 0.0932
| 0.2936
| 1,234.4439
| 0.194069
| -367.149705
| -367.141017
| -367.140073
| -367.182827
| 34.178
|
CCN1C2C3C1CC23C
|
CCN1C2CC3(C)C2C13
| false
|
CCC1C2CC3(C)C1C23
|
C1C2NC3C1C23
| 123.199
| 36.17
| 1.0989
| 1
| 0
|
25,022
| 4.17124
| 1.13354
| 0.95239
| 2.8368
| 70.42
| -0.2209
| 0.0044
| 0.2253
| 1,190.8549
| 0.11391
| -453.931127
| -453.923717
| -453.922773
| -453.96358
| 27.766
|
N=C1OC=C(O1)C1CN1
|
N=c1occ(C2CN2)o1
| false
|
CC1CCC(C2CC2)C1
|
N=c1occ(C2CN2)o1
| 126.115
| 27.5724
| -0.00363
| 4
| 2
|
18,164
| 3.69075
| 1.59861
| 1.42557
| 1.602
| 67.11
| -0.2333
| 0.0662
| 0.2995
| 954.8407
| 0.153292
| -384.89292
| -384.885108
| -384.884164
| -384.924965
| 29.797
|
CCC1OC2C(O)C12
|
CCC1OC2C(O)C12
| true
|
CCC1CC2C(C)C12
|
C1OC2CC12
| 114.144
| 28.4488
| 0.1545
| 2
| 1
|
94,107
| 3.55094
| 0.85474
| 0.76745
| 4.0455
| 80.58
| -0.2735
| 0.0125
| 0.286
| 1,542.947
| 0.182387
| -424.274185
| -424.264806
| -424.263862
| -424.310048
| 33.942
|
CC1CCC(C1)OC=O
|
CC1CCC(OC=O)C1
| false
|
CCCC1CCC(C)C1
|
C1CCCC1
| 128.171
| 33.952
| 1.348
| 2
| 0
|
84,652
| 2.33861
| 1.79536
| 1.36767
| 3.1802
| 79.27
| -0.2353
| 0.0037
| 0.239
| 1,030.5401
| 0.173394
| -403.13891
| -403.130982
| -403.130038
| -403.170786
| 32.211
|
CC1C2NC2C=CC1O
|
CC1C(O)C=CC2NC21
| false
|
CC1CCC2CC2C1C
|
C1=CC2NC2CC1
| 125.171
| 35.0225
| -0.1064
| 2
| 2
|
45,630
| 3.97786
| 1.15308
| 0.95561
| 2.5403
| 64.42
| -0.2786
| -0.036
| 0.2426
| 1,169.308
| 0.100965
| -473.844872
| -473.83753
| -473.836586
| -473.877402
| 26.615
|
O=C1CN=C(O1)C1CO1
|
O=C1CN=C(C2CO2)O1
| false
|
CC1CCC(C2CC2)C1
|
O=C1CN=C(C2CO2)O1
| 127.099
| 28.134
| -0.6595
| 4
| 0
|
44,283
| 3.55069
| 1.86552
| 1.4683
| 4.4137
| 67.92
| -0.2336
| 0.0173
| 0.2509
| 861.3899
| 0.115399
| -416.765488
| -416.759318
| -416.758374
| -416.795973
| 25.421
|
O=C1NC2C3C2N2C3C12
|
O=C1NC2C3C2N2C1C32
| false
|
CC1CC2C3C2C2C1C32
|
O=C1NC2C3C2N2C1C32
| 122.127
| 28.6237
| -1.4504
| 2
| 1
|
59,878
| 4.06042
| 0.76331
| 0.72126
| 3.1435
| 80.14
| -0.2492
| -0.029
| 0.2203
| 1,659.3104
| 0.179415
| -424.226108
| -424.215874
| -424.21493
| -424.262375
| 36.534
|
CC(C)CC(=O)C1CO1
|
CC(C)CC(=O)C1CO1
| true
|
CC(C)CC(C)C1CC1
|
C1CO1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
115,602
| 2.46826
| 1.14111
| 0.98055
| 1.364
| 81.87
| -0.2417
| 0.0808
| 0.3225
| 1,352.0785
| 0.203558
| -425.403752
| -425.393259
| -425.392315
| -425.438953
| 38.802
|
COC1(C)CCC1CO
|
COC1(C)CCC1CO
| true
|
CCC1CCC1(C)CC
|
C1CCC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
81,993
| 2.37346
| 1.46507
| 1.31419
| 4.9891
| 79.13
| -0.2537
| 0.0232
| 0.277
| 1,090.4343
| 0.15858
| -382.041055
| -382.032159
| -382.031215
| -382.074134
| 33.75
|
CC1C2CN2C1(C)C#N
|
CC1C2CN2C1(C)C#N
| true
|
CCC1(C)C(C)C2CC21
|
C1CN2CC12
| 122.171
| 33.676
| 0.60258
| 2
| 0
|
97,171
| 2.99246
| 1.45303
| 1.00034
| 4.2642
| 81.74
| -0.2211
| -0.07
| 0.1511
| 1,162.5359
| 0.136732
| -418.033529
| -418.025086
| -418.024141
| -418.067013
| 30.954
|
CN=C1NCC=CC1=O
|
CN=C1NCC=CC1=O
| true
|
CCC1CCCCC1C
|
N=C1NCC=CC1=O
| 124.143
| 35.5087
| -0.2568
| 2
| 1
|
48,170
| 3.50996
| 0.78965
| 0.66855
| 2.5268
| 75.55
| -0.2489
| -0.0744
| 0.1745
| 1,643.0922
| 0.146731
| -439.108597
| -439.099258
| -439.098314
| -439.144588
| 32.835
|
O=CC(=O)NCC1CC1
|
O=CC(=O)NCC1CC1
| true
|
CCC(C)CCC1CC1
|
C1CC1
| 127.143
| 31.7977
| -0.2885
| 2
| 1
|
64,592
| 3.83454
| 1.17699
| 1.1571
| 2.9251
| 70.77
| -0.252
| -0.0367
| 0.2152
| 1,101.4134
| 0.135571
| -458.957778
| -458.949773
| -458.948829
| -458.990401
| 30.05
|
OC1(C=O)C2COCC12
|
O=CC1(O)C2COCC21
| false
|
CCC1(C)C2CCCC21
|
C1OCC2CC12
| 128.127
| 28.8128
| -0.8074
| 3
| 1
|
50,314
| 3.29179
| 1.46908
| 1.11499
| 5.9091
| 63.32
| -0.2541
| -0.0447
| 0.2095
| 1,026.1821
| 0.101143
| -473.850084
| -473.842715
| -473.841771
| -473.8824
| 26.706
|
O=CN1CC2OC2C1=O
|
O=CN1CC2OC2C1=O
| true
|
CCC1CC2CC2C1C
|
O=C1NCC2OC12
| 127.099
| 26.438
| -1.2476
| 3
| 0
|
13,543
| 3.7039
| 1.35049
| 1.09047
| 1.3592
| 74.22
| -0.2613
| 0.0334
| 0.2947
| 1,110.7944
| 0.151274
| -347.750664
| -347.741487
| -347.740543
| -347.784525
| 33.504
|
CC1CC1C(O)C#C
|
C#CC(O)C1CC1C
| false
|
CCC(C)C1CC1C
|
C1CC1
| 110.156
| 32.1108
| 0.6365
| 1
| 1
|
End of preview. Expand
in Data Studio
YAML Metadata
Warning:
The task_categories "text2text-generation" is not in the official list: text-classification, token-classification, table-question-answering, question-answering, zero-shot-classification, translation, summarization, feature-extraction, text-generation, fill-mask, sentence-similarity, text-to-speech, text-to-audio, automatic-speech-recognition, audio-to-audio, audio-classification, audio-text-to-text, voice-activity-detection, depth-estimation, image-classification, object-detection, image-segmentation, text-to-image, image-to-text, image-to-image, image-to-video, unconditional-image-generation, video-classification, reinforcement-learning, robotics, tabular-classification, tabular-regression, tabular-to-text, table-to-text, multiple-choice, text-ranking, text-retrieval, time-series-forecasting, text-to-video, image-text-to-text, visual-question-answering, document-question-answering, zero-shot-image-classification, graph-ml, mask-generation, zero-shot-object-detection, text-to-3d, image-to-3d, image-feature-extraction, video-text-to-text, keypoint-detection, visual-document-retrieval, any-to-any, video-to-video, other
QM9
Info
dataset com 130k moleculas de até 9 atomos com 15 propríedades calculadas por DFT e 5 por heuristica com rdkit usado para testes de geração condicional baseada nas propriedades ou predição destas.
Foi retirado as informações de posição atomica (grafos) e mantido apenas smiles como informação estrutural
Colunas
- index: indice numerico unico para cada entrada
- A: constante rotacional
- B: constante rotacional
- C: constante rotacional
- mu: momento de dipolo (μ)
- alpha: polarizabilidade isotropica
- homo: energia do HOMO
- lumo: energia do LUMO
- gap: homo - lumo
- r2: Electronic spatial extent
- zpve: energia vibracional de ponto zero
- U0: energia interna a 0K
- U: energia interna a 298.15K
- H: entalpia a 298.15K
- G: energia Livre a 298.15K
- Cv: capacidade calorífica a 298.15K
- smiles: smiles presente no dataset original
- canonsmiles: smiles canonizado no rdkit
- isSmilesEqual: se smiles riginal é canonico
- scaffold: scaffold baseado nas regras de Murck
- generic_scaffold: scaffold mantendo apenas lig simples e padronizando todos atomos para carbono
- rdkit_WT: massa molar (obtida com rdkit)
- rdkit_MR: refratividade molar (obtida com rdkit)
- rdkit_LogP: logP (obtida com rdkit)
- rdkit_HA: numero de aceptores de Hidrogenio (obtida com rdkit)
- rdkit_HD: numero de doadores de Hidrogenio (obtida com rdkit)
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