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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
49,240
| 3.57934
| 1.20681
| 0.98602
| 5.5796
| 83.02
| -0.2071
| -0.0205
| 0.1865
| 1,192.2644
| 0.150008
| -401.969797
| -401.962081
| -401.961136
| -402.002111
| 30.067
|
O=CC1=CNC2CC2C1
|
O=CC1=CNC2CC2C1
| true
|
CCC1CCC2CC2C1
|
C1=CNC2CC2C1
| 123.155
| 33.7947
| 0.451
| 2
| 1
|
116,397
| 2.52579
| 1.35818
| 0.97712
| 3.6415
| 83.24
| -0.2297
| 0.0362
| 0.2659
| 1,287.1319
| 0.196211
| -404.407083
| -404.397885
| -404.396941
| -404.441753
| 34.3
|
CCN1CCCCC1=O
|
CCN1CCCCC1=O
| true
|
CCC1CCCCC1C
|
O=C1CCCCN1
| 127.187
| 36.105
| 1.0188
| 1
| 0
|
91,917
| 2.41723
| 1.44601
| 1.01769
| 2.1447
| 81.23
| -0.243
| 0.0682
| 0.3113
| 1,234.4973
| 0.196524
| -404.345123
| -404.336511
| -404.335567
| -404.378004
| 34.38
|
CC1CC2NC2C(O)C1
|
CC1CC(O)C2NC2C1
| false
|
CC1CC(C)C2CC2C1
|
C1CCC2NC2C1
| 127.187
| 35.1165
| 0.1176
| 2
| 2
|
7,444
| 3.01642
| 1.42552
| 1.24247
| 3.4304
| 76.07
| -0.2311
| 0.0371
| 0.2682
| 1,119.7059
| 0.18635
| -366.302986
| -366.292738
| -366.291793
| -366.338405
| 36.247
|
CC(C)N(C)C(C)=O
|
CC(=O)N(C)C(C)C
| false
|
CC(C)C(C)C(C)C
| 115.176
| 33.58
| 0.8731
| 1
| 0
|
|
106,276
| 2.6045
| 1.22357
| 0.99582
| 0.1295
| 93.95
| -0.2742
| 0.0894
| 0.3635
| 1,364.7506
| 0.227885
| -352.32849
| -352.318384
| -352.31744
| -352.363023
| 38.942
|
CCC12CC(C)(C1)C2C
|
CCC12CC(C)(C1)C2C
| true
|
CCC12CC(C)(C1)C2C
|
C1C2CC1C2
| 124.227
| 39.229
| 2.8326
| 0
| 0
|
2,645
| 7.10642
| 0.94254
| 0.84523
| 0.291
| 73.3
| -0.2384
| 0.0491
| 0.2875
| 1,354.1388
| 0.122038
| -271.336383
| -271.327125
| -271.32618
| -271.3734
| 29.477
|
CC#CCC#CC
|
CC#CCC#CC
| true
|
CCCCCCC
| 92.141
| 31.517
| 1.4231
| 0
| 0
|
|
6,003
| 2.67004
| 1.76365
| 1.52345
| 4.119
| 61.84
| -0.2625
| -0.0415
| 0.221
| 911.9746
| 0.114811
| -399.825859
| -399.816594
| -399.815649
| -399.860374
| 32.256
|
CC(=O)C(C)(O)C#N
|
CC(=O)C(C)(O)C#N
| true
|
CCC(C)(C)C(C)C
| 113.116
| 26.9178
| -0.15002
| 3
| 1
|
|
52,283
| 4.31491
| 0.70427
| 0.63704
| 2.454
| 71.27
| -0.253
| -0.0436
| 0.2094
| 1,671.8101
| 0.132878
| -458.964154
| -458.954934
| -458.95399
| -458.999995
| 31.522
|
O=CCCC1OCC1=O
|
O=CCCC1OCC1=O
| true
|
CCCCC1CCC1C
|
O=C1COC1
| 128.127
| 30.045
| -0.0666
| 3
| 0
|
28,603
| 4.82714
| 1.01522
| 0.87954
| 0.97
| 77.08
| -0.1653
| 0.0633
| 0.2286
| 1,292.9815
| 0.136758
| -418.002146
| -417.993829
| -417.992885
| -418.035355
| 31.507
|
OC1=CC=C(N1)N1CC1
|
Oc1ccc(N2CC2)[nH]1
| false
|
CC1CCC(C2CC2)C1
|
c1c[nH]c(N2CC2)c1
| 124.143
| 34.6705
| 0.5403
| 2
| 2
|
17,883
| 2.82095
| 2.33454
| 2.16902
| 1.7523
| 70.87
| -0.2321
| 0.0057
| 0.2379
| 781.8903
| 0.155664
| -347.791965
| -347.785268
| -347.784324
| -347.822322
| 27.194
|
CC1C2CC=CC1O2
|
CC1C2C=CCC1O2
| false
|
CC1C2CCCC1C2
|
C1=CC2CC(C1)O2
| 110.156
| 31.582
| 1.3498
| 1
| 0
|
34,648
| 3.57783
| 1.18523
| 0.91508
| 3.7251
| 75.53
| -0.2672
| -0.0526
| 0.2145
| 1,193.9085
| 0.113838
| -416.818199
| -416.810223
| -416.809279
| -416.851574
| 28.435
|
N#CC1=CCOC=NC1
|
N#CC1=CCOC=NC1
| true
|
CCC1CCCCCC1
|
C1=CCOC=NC1
| 122.127
| 33.007
| 0.49488
| 3
| 0
|
10,617
| 2.95089
| 1.57996
| 1.24447
| 3.3604
| 64.44
| -0.2454
| 0.0565
| 0.3019
| 1,011.4445
| 0.152419
| -422.043078
| -422.034108
| -422.033163
| -422.076302
| 33.113
|
OCC1(CO)CC1O
|
OCC1(CO)CC1O
| true
|
CCC1(CC)CC1C
|
C1CC1
| 118.132
| 27.2284
| -1.278
| 3
| 3
|
11,566
| 4.48917
| 0.9269
| 0.87584
| 1.6359
| 78.89
| -0.2618
| 0.0824
| 0.3442
| 1,423.906
| 0.198649
| -350.192193
| -350.182509
| -350.181565
| -350.227423
| 34.827
|
CCC(C)CC1CO1
|
CCC(C)CC1CO1
| true
|
CCC(C)CC1CC1
|
C1CO1
| 114.188
| 33.812
| 1.8214
| 1
| 0
|
53,163
| 5.55335
| 0.87425
| 0.87086
| 1.6325
| 83.29
| -0.2375
| -0.0089
| 0.2286
| 1,393.9893
| 0.135226
| -384.611918
| -384.603684
| -384.60274
| -384.646523
| 30.384
|
CC#CC1C2OC1C=C2
|
CC#CC1C2C=CC1O2
| false
|
CCCC1C2CCC1C2
|
C1=CC2CC1O2
| 120.151
| 34.741
| 0.9631
| 1
| 0
|
106,564
| 1.96623
| 1.58813
| 1.18332
| 1.5098
| 83.2
| -0.2357
| 0.0842
| 0.3199
| 1,206.3713
| 0.192944
| -404.268191
| -404.258437
| -404.257493
| -404.302694
| 36.211
|
COC12CN(C1C)C2C
|
COC12CN(C1C)C2C
| true
|
CCC12CC(C1C)C2C
|
C1C2CN1C2
| 127.187
| 35.37
| 0.4778
| 2
| 0
|
102,000
| 2.25984
| 1.03224
| 0.932
| 2.8249
| 77.91
| -0.2542
| -0.0756
| 0.1786
| 1,360.6843
| 0.131426
| -421.813528
| -421.803233
| -421.802289
| -421.85072
| 35.047
|
CCC(C=O)C(=O)C#C
|
C#CC(=O)C(C=O)CC
| false
|
CCC(C)C(CC)CC
| 124.139
| 33.685
| 0.4138
| 2
| 0
|
|
116,750
| 5.53138
| 0.62326
| 0.56764
| 1.3174
| 77.67
| -0.25
| -0.0168
| 0.2332
| 1,955.2697
| 0.157205
| -456.369682
| -456.359135
| -456.35819
| -456.406689
| 36.053
|
CCN=COC(=O)CN
|
CCN=COC(=O)CN
| true
|
CCCCCC(C)CC
| 130.147
| 34.1794
| -0.4635
| 4
| 1
|
|
67,270
| 2.65109
| 2.23909
| 1.72659
| 0.6055
| 69.66
| -0.2412
| 0.0727
| 0.3139
| 838.8273
| 0.138091
| -421.762549
| -421.756394
| -421.75545
| -421.792626
| 26.583
|
OC12C3CC4C3C1OC24
|
OC12C3CC4C3C1OC42
| false
|
CC12C3CC1C1C3CC12
|
C1C2C3OC4C2C1C34
| 124.139
| 28.6978
| -0.2356
| 2
| 1
|
30,175
| 4.44137
| 1.29697
| 1.05188
| 4.6141
| 74.57
| -0.1863
| 0.0277
| 0.214
| 1,122.6659
| 0.138749
| -418.039308
| -418.031816
| -418.030872
| -418.071539
| 28.734
|
CC1CC2=C(O1)N=CN2
|
CC1Cc2[nH]cnc2O1
| false
|
CC1CC2CCCC2C1
|
c1nc2c([nH]1)CCO2
| 124.143
| 32.3817
| 0.7331
| 2
| 1
|
97,412
| 4.95419
| 0.88609
| 0.81906
| 1.8711
| 79
| -0.2381
| 0.0247
| 0.2629
| 1,444.8366
| 0.159154
| -419.154479
| -419.145842
| -419.144898
| -419.18843
| 31.737
|
CN=COC1CN2CC12
|
CN=COC1CN2CC12
| true
|
CCCCC1CC2CC12
|
C1CN2CC12
| 126.159
| 34.65
| -0.2725
| 3
| 0
|
33,365
| 5.71286
| 0.69552
| 0.66827
| 3.8811
| 76.1
| -0.2848
| -0.0568
| 0.228
| 1,589.7018
| 0.101656
| -436.659398
| -436.65133
| -436.650386
| -436.693621
| 27.861
|
N#CC#CC1COCO1
|
N#CC#CC1COCO1
| true
|
CCCCC1CCCC1
|
C1COCO1
| 123.111
| 29.081
| -0.11372
| 3
| 0
|
109,471
| 1.97402
| 1.82126
| 1.0351
| 3.1654
| 77.62
| -0.2376
| -0.0067
| 0.2309
| 1,182.057
| 0.159226
| -419.275643
| -419.266472
| -419.265527
| -419.309901
| 33.304
|
CCN1C(=O)CN=C1C
|
CCN1C(=O)CN=C1C
| true
|
CCC1C(C)CCC1C
|
O=C1CN=CN1
| 126.159
| 35.363
| 0.2669
| 2
| 0
|
49,950
| 2.3183
| 1.28121
| 0.98874
| 3.2499
| 66.42
| -0.2912
| -0.081
| 0.2102
| 1,154.0109
| 0.075897
| -431.651057
| -431.642698
| -431.641754
| -431.684738
| 28.732
|
O=CC1NC1(C#N)C#N
|
N#CC1(C#N)NC1C=O
| false
|
CCC1CC1(CC)CC
|
C1CN1
| 121.099
| 26.9447
| -1.05694
| 4
| 1
|
89,469
| 2.11204
| 1.58418
| 1.45709
| 2.1655
| 78.22
| -0.2339
| 0.0658
| 0.2997
| 1,089.4562
| 0.18042
| -424.209052
| -424.199691
| -424.198747
| -424.242586
| 36.127
|
CC1OC2(C)CCC12O
|
CC1OC2(C)CCC12O
| true
|
CC1CC2(C)CCC12C
|
C1CC2OCC12
| 128.171
| 33.1358
| 0.6887
| 2
| 1
|
74,787
| 3.24652
| 1.4897
| 1.4709
| 4.98
| 65.9
| -0.2377
| -0.0062
| 0.2315
| 936.6481
| 0.115738
| -453.98764
| -453.980899
| -453.979954
| -454.018595
| 27.087
|
NC1=NC2CC1OC2=O
|
NC1=NC2CC1OC2=O
| true
|
CC1CC2CC1CC2C
|
O=C1OC2C=NC1C2
| 126.115
| 29.9074
| -0.9587
| 4
| 1
|
59,669
| 2.69124
| 1.21013
| 1.08399
| 1.7627
| 78.16
| -0.2517
| 0.069
| 0.3206
| 1,244.513
| 0.180508
| -424.188389
| -424.178933
| -424.177988
| -424.222719
| 35.106
|
CC(C)C1OCC11CO1
|
CC(C)C1OCC12CO2
| false
|
CC(C)C1CCC12CC2
|
C1OCC12CO2
| 128.171
| 33.261
| 0.8102
| 2
| 0
|
94,240
| 3.08198
| 1.12596
| 1.0484
| 3.6707
| 75.74
| -0.2505
| 0.0226
| 0.2732
| 1,239.8049
| 0.169136
| -440.297616
| -440.287824
| -440.28688
| -440.332454
| 35.513
|
CC1OCC1(C)NC=O
|
CC1OCC1(C)NC=O
| true
|
CCCC1(C)CCC1C
|
C1COC1
| 129.159
| 33.0187
| -0.0902
| 2
| 1
|
101,503
| 5.65297
| 0.54447
| 0.52038
| 2.2315
| 94.49
| -0.2402
| -0.0096
| 0.2307
| 2,069.3821
| 0.155807
| -385.837323
| -385.826638
| -385.825694
| -385.87356
| 38.122
|
CC(CO)CC#CC#C
|
C#CC#CCC(C)CO
| false
|
CCCCCC(C)CC
| 122.167
| 37.4758
| 0.6415
| 1
| 1
|
|
1,904
| 6.26209
| 2.14472
| 1.89435
| 3.2317
| 54.64
| -0.2432
| -0.0269
| 0.2164
| 680.5569
| 0.100141
| -344.433943
| -344.427581
| -344.426636
| -344.464028
| 23.552
|
CC12CC(=O)C1O2
|
CC12CC(=O)C1O2
| true
|
CC1CC2(C)CC12
|
O=C1CC2OC12
| 98.101
| 22.902
| 0.1167
| 2
| 0
|
77,544
| 2.95813
| 1.30103
| 1.06899
| 4.1056
| 78.04
| -0.2786
| 0.0257
| 0.3043
| 1,148.2507
| 0.147377
| -401.920838
| -401.912302
| -401.911358
| -401.953659
| 32.823
|
CC1C2(O)CC1(C2)C#N
|
CC1C2(O)CC1(C#N)C2
| false
|
CCC12CC(C)(C1)C2C
|
C1C2CC1C2
| 123.155
| 31.3938
| 0.67098
| 2
| 1
|
111,436
| 2.88633
| 1.54514
| 1.22604
| 2.459
| 78.07
| -0.2303
| 0.0646
| 0.2949
| 1,083.1264
| 0.172534
| -403.097607
| -403.089703
| -403.088759
| -403.130097
| 31.133
|
COC1C2CC2C2NC12
|
COC1C2CC2C2NC21
| false
|
CCC1C2CC2C2CC12
|
C1C2CC2C2NC12
| 125.171
| 33.1057
| -0.0085
| 2
| 1
|
46,148
| 4.13612
| 1.00973
| 0.86728
| 2.462
| 73.13
| -0.2357
| -0.0347
| 0.201
| 1,280.0167
| 0.137684
| -418.038034
| -418.029887
| -418.028943
| -418.071143
| 30.375
|
O=C1CCC(NC1)C#N
|
N#CC1CCC(=O)CN1
| false
|
CCC1CCC(C)CC1
|
O=C1CCCNC1
| 124.143
| 31.6447
| -0.16892
| 3
| 1
|
54,871
| 3.24005
| 1.47278
| 1.17317
| 2.161
| 68.79
| -0.2394
| -0.0136
| 0.2258
| 1,029.4786
| 0.126166
| -434.07983
| -434.072105
| -434.07116
| -434.112857
| 29.052
|
NC(=O)C1N=CN2CC12
|
NC(=O)C1N=CN2CC12
| true
|
CC(C)C1CCC2CC21
|
C1=NCC2CN12
| 125.131
| 31.9684
| -1.4336
| 3
| 1
|
12,437
| 3.06576
| 1.99799
| 1.351
| 2.6852
| 73
| -0.2362
| -0.0112
| 0.225
| 929.2497
| 0.155631
| -347.836759
| -347.829303
| -347.828359
| -347.868884
| 28.205
|
O=C1CCC=CCC1
|
O=C1CCC=CCC1
| true
|
CC1CCCCCC1
|
O=C1CCC=CCC1
| 110.156
| 32.615
| 1.6857
| 1
| 0
|
10,163
| 3.22919
| 1.1729
| 0.90568
| 4.3307
| 66.73
| -0.2472
| -0.0447
| 0.2025
| 1,262.0826
| 0.138265
| -400.997393
| -400.987764
| -400.98682
| -401.033478
| 31.835
|
CCNC(C=O)C=O
|
CCNC(C=O)C=O
| true
|
CCCC(CC)CC
| 115.132
| 29.5927
| -0.6377
| 3
| 1
|
|
131,271
| 5.73184
| 0.98367
| 0.89266
| 3.3008
| 67.52
| -0.2272
| 0.0152
| 0.2424
| 1,250.8863
| 0.115623
| -450.127842
| -450.120295
| -450.11935
| -450.160487
| 28.045
|
OC1=NC(=NN1)C1CN1
|
Oc1nc(C2CN2)n[nH]1
| false
|
CC1CCC(C2CC2)C1
|
c1nc(C2CN2)n[nH]1
| 126.119
| 28.7912
| -0.8454
| 4
| 3
|
63,518
| 3.12806
| 1.35014
| 1.33428
| 2.4807
| 80.04
| -0.2317
| 0.074
| 0.3058
| 1,081.2456
| 0.1704
| -403.045571
| -403.037288
| -403.036343
| -403.077906
| 33.175
|
CC1(O)CC11C2CN1C2
|
CC1(O)CC12C1CN2C1
| false
|
CC1(C)CC12C1CC2C1
|
C1C2CN1C21CC1
| 125.171
| 33.0348
| -0.1747
| 2
| 1
|
25,405
| 3.14345
| 1.48297
| 1.00761
| 6.9515
| 76.34
| -0.2347
| -0.0757
| 0.159
| 1,084.5833
| 0.102717
| -436.766157
| -436.758913
| -436.757969
| -436.798218
| 27.008
|
O=CC1=CC=CNC1=O
|
O=Cc1ccc[nH]c1=O
| false
|
CCC1CCCCC1C
|
O=c1cccc[nH]1
| 123.111
| 32.4502
| 0.1874
| 2
| 1
|
76,368
| 2.09398
| 1.46576
| 1.19768
| 4.6976
| 70.06
| -0.2539
| 0.0067
| 0.2606
| 1,078.0027
| 0.097564
| -436.628187
| -436.618915
| -436.617971
| -436.6621
| 33.368
|
OC1C(O)C1(C#C)C#N
|
C#CC1(C#N)C(O)C1O
| false
|
CCC1(CC)C(C)C1C
|
C1CC1
| 123.111
| 28.8926
| -1.13502
| 3
| 2
|
21,704
| 8.59123
| 1.19366
| 1.04804
| 6.6719
| 66.92
| -0.2262
| -0.0431
| 0.1832
| 1,026.8511
| 0.083944
| -410.828472
| -410.821199
| -410.820254
| -410.860469
| 25.211
|
NC=NC1=CN=NO1
|
NC=Nc1cnno1
| false
|
CCCC1CCCC1
|
c1conn1
| 112.092
| 26.6374
| -0.3119
| 4
| 1
|
122,711
| 4.91186
| 0.51497
| 0.48293
| 1.2404
| 81.29
| -0.247
| -0.0252
| 0.2218
| 2,211.323
| 0.157746
| -456.356644
| -456.346341
| -456.345397
| -456.393845
| 34.737
|
COCCN=CNC=O
|
COCCN=CNC=O
| true
|
CCCCCCCCC
| 130.147
| 34.4347
| -0.5929
| 3
| 1
|
|
96,884
| 3.4797
| 1.06814
| 0.95824
| 2.8976
| 75.16
| -0.2501
| 0.0315
| 0.2817
| 1,286.1441
| 0.146611
| -439.054516
| -439.04568
| -439.044736
| -439.089096
| 31.381
|
CN=C1CC(O1)C1CO1
|
CN=C1CC(C2CO2)O1
| false
|
CCC1CC(C2CC2)C1
|
N=C1CC(C2CO2)O1
| 127.143
| 32.589
| 0.2024
| 3
| 0
|
132,063
| 2.36962
| 1.88097
| 1.04921
| 6.3968
| 66.25
| -0.2174
| -0.0388
| 0.1786
| 1,024.9105
| 0.089206
| -497.903137
| -497.895668
| -497.894723
| -497.934962
| 28.459
|
NC1=C(F)C(=O)OC=C1
|
Nc1ccoc(=O)c1F
| false
|
CC1CCCC(C)C1C
|
O=c1cccco1
| 129.09
| 29.3484
| 0.3611
| 3
| 1
|
9,488
| 2.96524
| 1.66616
| 1.5586
| 4.4331
| 68.31
| -0.2742
| 0.0096
| 0.2838
| 930.5266
| 0.14092
| -363.863597
| -363.855122
| -363.854178
| -363.896918
| 30.504
|
CC1COC1(C)C#N
|
CC1COC1(C)C#N
| true
|
CCC1(C)CCC1C
|
C1COC1
| 111.144
| 29.134
| 0.93498
| 2
| 0
|
132,730
| 2.38425
| 1.78488
| 1.03378
| 2.794
| 73.36
| -0.2607
| -0.0339
| 0.2268
| 1,095.1642
| 0.124081
| -442.110148
| -442.101911
| -442.100967
| -442.143282
| 29.854
|
CC1=C(C)C(F)=NC=N1
|
Cc1ncnc(F)c1C
| false
|
CC1CCCC(C)C1C
|
c1cncnc1
| 126.134
| 31.464
| 1.23254
| 2
| 0
|
78,547
| 2.40699
| 1.56037
| 1.25552
| 2.2693
| 68.46
| -0.2025
| 0.0721
| 0.2746
| 1,043.0248
| 0.133363
| -458.864966
| -458.856481
| -458.855537
| -458.897276
| 33.711
|
OC1C2C3(O)CC3C12O
|
OC1C2C3(O)CC3C12O
| true
|
CC1C2C3(C)CC3C12C
|
C1C2C1C1CC21
| 128.127
| 27.5034
| -1.5272
| 3
| 3
|
41,205
| 2.82383
| 1.77374
| 1.57981
| 2.7381
| 75.64
| -0.2397
| 0.0493
| 0.289
| 934.5581
| 0.161331
| -422.900237
| -422.89336
| -422.892416
| -422.931201
| 28.475
|
C1OC2C3CC12COC3
|
C1OCC23COC2C1C3
| false
|
C1CC2CC3(C1)CCC23
|
C1OCC23COC2C1C3
| 126.155
| 31.099
| 0.4217
| 2
| 0
|
87,431
| 4.12075
| 1.21598
| 1.10853
| 0.1025
| 88.15
| -0.249
| 0.0971
| 0.3461
| 1,188.8626
| 0.182855
| -349.86211
| -349.854343
| -349.853399
| -349.894113
| 31.611
|
CC1CC11C2C3CC2C13
|
CC1CC12C1C3CC1C32
| false
|
CC1CC12C1C3CC1C32
|
C1C2C3C1C2C31CC1
| 120.195
| 34.791
| 1.9083
| 0
| 0
|
106,833
| 2.783
| 1.13946
| 0.9356
| 2.1616
| 79.05
| -0.2491
| 0.0723
| 0.3214
| 1,343.2131
| 0.180895
| -424.19686
| -424.187173
| -424.186229
| -424.231824
| 35.821
|
CCC12CCC1(CO)O2
|
CCC12CCC1(CO)O2
| true
|
CCC12CCC1(CC)C2
|
C1CC2OC12
| 128.171
| 33.1578
| 0.6903
| 2
| 1
|
41,262
| 3.31559
| 1.87921
| 1.47211
| 1.5068
| 81.7
| -0.2006
| 0.0749
| 0.2755
| 941.5769
| 0.174096
| -365.92968
| -365.923176
| -365.922232
| -365.960054
| 28.171
|
C1CC23CC4CN(C12)C34
|
C1CC23CC4CN(C12)C43
| false
|
C1C2CC34CCC3C1C24
|
C1CC23CC4CN(C12)C43
| 121.183
| 34.056
| 0.8529
| 1
| 0
|
110,221
| 2.11662
| 1.37472
| 1.26524
| 1.545
| 79.6
| -0.2288
| 0.0687
| 0.2975
| 1,187.9261
| 0.180029
| -424.186442
| -424.176449
| -424.175504
| -424.221001
| 36.75
|
COC1C2(C)CCC12O
|
COC1C2(C)CCC12O
| true
|
CCC1C2(C)CCC12C
|
C1CC2CC12
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
126,642
| 4.94352
| 0.79464
| 0.72662
| 1.3704
| 76.74
| -0.2132
| -0.0176
| 0.1957
| 1,566.5352
| 0.147639
| -431.415863
| -431.406488
| -431.405544
| -431.451333
| 32.792
|
CCCN=C1NN=NN1
|
CCCN=c1[nH]nn[nH]1
| false
|
CCCCC1CCCC1
|
N=c1[nH]nn[nH]1
| 127.151
| 31.4544
| -0.5565
| 3
| 2
|
38,838
| 2.55192
| 1.91805
| 1.64498
| 1.6168
| 79.74
| -0.242
| 0.0762
| 0.3182
| 945.5473
| 0.187148
| -387.096412
| -387.089583
| -387.088638
| -387.127249
| 29.188
|
C1C2CC3COC(C3)C12
|
C1OC2CC1CC1CC12
| false
|
C1CC2CC1CC1CC21
|
C1OC2CC1CC1CC12
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
62,814
| 2.28375
| 1.5535
| 1.36616
| 5.1513
| 77.26
| -0.2533
| 0.0123
| 0.2656
| 1,047.932
| 0.148702
| -398.065934
| -398.057485
| -398.056541
| -398.098651
| 32.669
|
CC1(N)C2CC1(N2)C#N
|
CC1(N)C2CC1(C#N)N2
| false
|
CCC12CC(C1)C2(C)C
|
C1C2CC1N2
| 123.159
| 32.4771
| -0.65832
| 3
| 2
|
95,512
| 2.1905
| 1.63274
| 1.3673
| 1.9288
| 82
| -0.2432
| 0.0297
| 0.2729
| 1,100.4534
| 0.194489
| -404.3739
| -404.364719
| -404.363775
| -404.407051
| 35.906
|
CC1COC=NC1(C)C
|
CC1COC=NC1(C)C
| true
|
CC1CCCCC1(C)C
|
C1=NCCCO1
| 127.187
| 37.687
| 1.4596
| 2
| 0
|
97,486
| 10.10812
| 0.42619
| 0.42065
| 1.3015
| 93.24
| -0.2434
| -0.0329
| 0.2105
| 2,474.4561
| 0.110451
| -420.538887
| -420.529349
| -420.528405
| -420.575998
| 32.154
|
OCC#CC#CC1CO1
|
OCC#CC#CC1CO1
| true
|
CCCCCCC1CC1
|
C1CO1
| 122.123
| 32.3778
| -0.6157
| 2
| 1
|
63,161
| 2.97397
| 1.42646
| 1.34427
| 1.004
| 72.24
| -0.2281
| 0.0188
| 0.2469
| 1,026.0238
| 0.148013
| -439.077993
| -439.069698
| -439.068753
| -439.11055
| 31.725
|
CC1(O)C2COC=NC12
|
CC1(O)C2COC=NC21
| false
|
CC1(C)C2CCCCC21
|
C1=NC2CC2CO1
| 127.143
| 32.3458
| -0.2057
| 3
| 1
|
52,874
| 1.99857
| 1.13795
| 0.91846
| 1.9462
| 87.87
| -0.2444
| 0.0338
| 0.2782
| 1,442.4018
| 0.17878
| -387.055594
| -387.044677
| -387.043732
| -387.093305
| 38.444
|
CC#CC1(CO1)C(C)C
|
CC#CC1(C(C)C)CO1
| false
|
CCCC1(C(C)C)CC1
|
C1CO1
| 124.183
| 36.971
| 1.4347
| 1
| 0
|
89,284
| 2.27461
| 1.77881
| 1.19035
| 3.6704
| 79.17
| -0.2331
| 0.001
| 0.2342
| 1,104.1552
| 0.170056
| -403.155148
| -403.146413
| -403.145468
| -403.188193
| 33.71
|
CC1CC2(C)CC(=O)N12
|
CC1CC2(C)CC(=O)N12
| true
|
CC1CC2(C)CC(C)C12
|
O=C1CC2CCN12
| 125.171
| 33.947
| 0.7696
| 1
| 0
|
17,291
| 3.07965
| 2.5699
| 1.92153
| 0.6116
| 66.88
| -0.2307
| 0.0513
| 0.282
| 766.3195
| 0.142712
| -363.783327
| -363.776673
| -363.775729
| -363.813634
| 26.758
|
CC12COC1C1CN21
|
CC12COC1C1CN12
| false
|
CC12CCC1C1CC12
|
C1OC2C1N1CC21
| 111.144
| 28.639
| -0.1583
| 2
| 0
|
61,655
| 4.04804
| 0.77994
| 0.69301
| 1.4398
| 84.43
| -0.2456
| 0.0504
| 0.2961
| 1,627.7818
| 0.180774
| -387.034834
| -387.024928
| -387.023984
| -387.070411
| 35.969
|
CC(CC1COC1)C#C
|
C#CC(C)CC1COC1
| false
|
CCC(C)CC1CCC1
|
C1COC1
| 124.183
| 36.923
| 1.2922
| 1
| 0
|
81,780
| 2.14916
| 1.68537
| 1.29311
| 1.666
| 78.21
| -0.2446
| 0.0691
| 0.3137
| 1,110.1371
| 0.17902
| -424.20326
| -424.193364
| -424.192419
| -424.236966
| 37.806
|
CC1C2OC2(C)C1(C)O
|
CC1C2OC2(C)C1(C)O
| true
|
CC1C2CC2(C)C1(C)C
|
C1CC2OC12
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
43,607
| 2.31642
| 1.36816
| 1.00397
| 2.0082
| 78.03
| -0.2507
| -0.0328
| 0.2179
| 1,174.0278
| 0.108166
| -383.421864
| -383.412922
| -383.411978
| -383.457009
| 33.305
|
O=C1CC(C1)(C#C)C#C
|
C#CC1(C#C)CC(=O)C1
| false
|
CCC1(CC)CC(C)C1
|
O=C1CCC1
| 118.135
| 34.34
| 0.6021
| 1
| 0
|
26,285
| 3.55625
| 1.24346
| 0.93328
| 3.5315
| 88.52
| -0.1956
| -0.0087
| 0.1869
| 1,254.3969
| 0.161382
| -382.117255
| -382.108674
| -382.10773
| -382.15085
| 31.698
|
CN(C)C1=CN=CC=C1
|
CN(C)c1cccnc1
| false
|
CC(C)C1CCCCC1
|
c1ccncc1
| 122.171
| 38.564
| 1.1476
| 2
| 0
|
91,468
| 2.56731
| 1.69703
| 1.24761
| 4.5874
| 75.7
| -0.271
| -0.0004
| 0.2706
| 1,035.4696
| 0.148684
| -401.946572
| -401.938784
| -401.93784
| -401.978632
| 30.504
|
CC1CC2CC1(O2)C#N
|
CC1CC2CC1(C#N)O2
| false
|
CCC12CC(CC1C)C2
|
C1CC2CC1O2
| 123.155
| 31.615
| 1.07748
| 2
| 0
|
123,287
| 10.09263
| 0.69054
| 0.64632
| 1.027
| 84.4
| -0.2596
| -0.0714
| 0.1882
| 1,572.7024
| 0.06546
| -414.346822
| -414.339452
| -414.338507
| -414.379382
| 26.226
|
C#CC#CC1=NOC=N1
|
C#CC#Cc1ncon1
| false
|
CCCCC1CCCC1
|
c1ncon1
| 118.095
| 30.009
| 0.0543
| 3
| 0
|
48,256
| 1.92022
| 1.42841
| 0.94943
| 3.4794
| 79.52
| -0.2363
| 0.0178
| 0.2541
| 1,266.8754
| 0.145968
| -401.910226
| -401.900925
| -401.899981
| -401.945221
| 33.796
|
O=CN(CC#C)C1CC1
|
C#CCN(C=O)C1CC1
| false
|
CCCC(CC)C1CC1
|
C1CC1
| 123.155
| 34.625
| 0.2404
| 1
| 0
|
107,463
| 2.59931
| 1.38781
| 1.19875
| 3.6611
| 74.48
| -0.2334
| 0.0603
| 0.2937
| 1,132.731
| 0.169706
| -440.233789
| -440.224619
| -440.223675
| -440.267096
| 35.515
|
CC1(O)CN2CC12CO
|
CC1(O)CN2CC21CO
| false
|
CCC12CC1CC2(C)C
|
C1CN2CC12
| 129.159
| 32.0136
| -1.2023
| 3
| 2
|
96,597
| 2.07527
| 1.36783
| 0.96169
| 1.4203
| 88.02
| -0.2557
| 0.0792
| 0.3349
| 1,343.0283
| 0.231958
| -389.503685
| -389.494502
| -389.493558
| -389.536986
| 36.894
|
OC1CCCCCCC1
|
OC1CCCCCCC1
| true
|
CC1CCCCCCC1
|
C1CCCCCCC1
| 128.215
| 38.3258
| 2.0916
| 1
| 1
|
110,719
| 3.08158
| 1.46634
| 1.39629
| 1.0097
| 79.25
| -0.2215
| 0.0001
| 0.2216
| 1,032.717
| 0.160491
| -385.864794
| -385.857257
| -385.856313
| -385.896772
| 30.246
|
COC1C2C=CC1C=C2
|
COC1C2C=CC1C=C2
| true
|
CCC1C2CCC1CC2
|
C1=CC2C=CC1C2
| 122.167
| 36.057
| 1.3734
| 1
| 0
|
12,788
| 3.56137
| 1.59902
| 1.3561
| 1.5679
| 71.95
| -0.2288
| 0.0754
| 0.3043
| 999.2207
| 0.164559
| -365.010151
| -365.001785
| -365.000841
| -365.042855
| 30.871
|
COC1CN2CC12C
|
COC1CN2CC12C
| true
|
CCC1CC2CC12C
|
C1CN2CC12
| 113.16
| 30.775
| 0.0893
| 2
| 0
|
49,904
| 3.76025
| 1.05505
| 0.90634
| 6.2507
| 72.11
| -0.2725
| -0.0444
| 0.2281
| 1,235.5221
| 0.101216
| -432.891922
| -432.883624
| -432.88268
| -432.925691
| 28.706
|
N=CN1CC(C#N)C1=O
|
N#CC1CN(C=N)C1=O
| false
|
CCC1CC(CC)C1C
|
O=C1CCN1
| 123.115
| 29.5997
| -0.42455
| 3
| 1
|
43,369
| 2.84747
| 1.66857
| 1.26526
| 4.4815
| 78.6
| -0.2144
| -0.0289
| 0.1855
| 1,021.3101
| 0.149417
| -401.975931
| -401.968236
| -401.967292
| -402.008015
| 30.185
|
O=C1C=CNC11CCC1
|
O=C1C=CNC12CCC2
| false
|
CC1CCCC12CCC2
|
O=C1C=CNC12CCC2
| 123.155
| 33.8647
| 0.5951
| 2
| 1
|
60,945
| 2.86763
| 1.18887
| 1.02803
| 2.8493
| 79.48
| -0.2457
| -0.0218
| 0.2239
| 1,240.1301
| 0.169407
| -403.108018
| -403.098985
| -403.098041
| -403.142719
| 33.277
|
CC(C=O)N1C2CCC12
|
CC(C=O)N1C2CCC21
| false
|
CCC(C)C1C2CCC21
|
C1CC2NC12
| 125.171
| 34.175
| 0.4204
| 2
| 0
|
9,923
| 3.25155
| 1.4971
| 1.45412
| 4.9009
| 66.01
| -0.2493
| 0.0295
| 0.2787
| 942.0939
| 0.130154
| -379.913551
| -379.904983
| -379.904039
| -379.946365
| 31.158
|
CC1(C#N)C(N)C1O
|
CC1(C#N)C(N)C1O
| true
|
CCC1(C)C(C)C1C
|
C1CC1
| 112.132
| 27.7022
| -0.78192
| 3
| 2
|
33,457
| 2.47848
| 1.42923
| 1.13403
| 1.3431
| 77.92
| -0.2426
| 0.031
| 0.2736
| 1,139.7088
| 0.146804
| -401.862566
| -401.853794
| -401.85285
| -401.896773
| 32.35
|
C#CC1(CN1)C1CCO1
|
C#CC1(C2CCO2)CN1
| false
|
CCC1(C2CCC2)CC1
|
C1CC(C2CN2)O1
| 123.155
| 33.9237
| -0.2495
| 2
| 1
|
61,496
| 2.97235
| 0.85632
| 0.7776
| 3.393
| 73.64
| -0.2852
| -0.049
| 0.2362
| 1,497.2279
| 0.145073
| -439.113584
| -439.103627
| -439.102683
| -439.149269
| 34.963
|
CC(CC(O)C=O)C#N
|
CC(C#N)CC(O)C=O
| false
|
CCC(C)CC(C)CC
| 127.143
| 31.4648
| 0.09598
| 3
| 1
|
|
7,317
| 3.98495
| 1.22297
| 0.95239
| 2.829
| 76.15
| -0.2409
| -0.013
| 0.2279
| 1,221.4162
| 0.152044
| -381.15956
| -381.150105
| -381.149161
| -381.193771
| 32.827
|
CN=CN(C)C(C)=O
|
CN=CN(C)C(C)=O
| true
|
CCCC(C)C(C)C
| 114.148
| 32.86
| 0.1228
| 2
| 0
|
|
81,915
| 2.17307
| 1.97846
| 1.26013
| 3.8776
| 71.1
| -0.2457
| -0.0049
| 0.2409
| 1,022.7069
| 0.147843
| -439.090586
| -439.082308
| -439.081363
| -439.123394
| 31.622
|
CC1C(O)C2CN2C1=O
|
CC1C(=O)N2CC2C1O
| false
|
CC1C(C)C2CC2C1C
|
O=C1CCC2CN12
| 127.143
| 30.6718
| -0.7922
| 2
| 1
|
57,682
| 2.98616
| 0.81855
| 0.75349
| 3.7331
| 85.56
| -0.271
| 0.0329
| 0.3039
| 1,573.1766
| 0.167907
| -366.003409
| -365.992806
| -365.991861
| -366.039201
| 38.499
|
CC(C)(CCC#C)C#N
|
C#CCCC(C)(C)C#N
| false
|
CCCCC(C)(C)CC
| 121.183
| 37.461
| 1.94958
| 1
| 0
|
|
28,020
| 5.87405
| 0.8784
| 0.7714
| 3.2868
| 80.92
| -0.2123
| 0.0337
| 0.246
| 1,446.3337
| 0.135447
| -380.888442
| -380.879392
| -380.878448
| -380.923148
| 32.761
|
CC1=NC(CC#C)=CN1
|
C#CCc1c[nH]c(C)n1
| false
|
CCCC1CCC(C)C1
|
c1c[nH]cn1
| 120.155
| 35.8617
| 0.89382
| 1
| 1
|
70,244
| 2.9503
| 1.29436
| 1.20022
| 2.7507
| 81.52
| -0.2274
| 0.0619
| 0.2893
| 1,176.3156
| 0.194304
| -404.352964
| -404.343959
| -404.343015
| -404.385661
| 36.267
|
CC12CC(C)(O)CC1N2
|
CC1(O)CC2NC2(C)C1
| false
|
CC1(C)CC2CC2(C)C1
|
C1CC2NC2C1
| 127.187
| 35.1865
| 0.2617
| 2
| 2
|
71,700
| 3.58948
| 1.50103
| 1.36802
| 1.8312
| 81.63
| -0.2158
| 0.0819
| 0.2977
| 1,038.8353
| 0.171654
| -365.971474
| -365.963753
| -365.962809
| -366.003
| 31.47
|
CC12CC3N4C1C2C34C
|
CC12CC3N4C1C2C34C
| true
|
CC12CC3C4C1C2C34C
|
C1C2C3C2N2C1C32
| 121.183
| 34.034
| 0.8513
| 1
| 0
|
44,477
| 3.76666
| 1.60958
| 1.4944
| 3.0932
| 75.74
| -0.2509
| 0.0311
| 0.282
| 929.0558
| 0.152269
| -401.959484
| -401.953346
| -401.952401
| -401.989757
| 26.331
|
N=C1OC2C3CC2C1C3
|
N=C1OC2C3CC1C2C3
| false
|
CC1CC2C3CC1C2C3
|
N=C1OC2C3CC1C2C3
| 123.155
| 32.3037
| 1.01847
| 2
| 1
|
37,396
| 2.76274
| 2.17737
| 1.75168
| 1.8586
| 76.59
| -0.2555
| 0.0806
| 0.3361
| 859.3996
| 0.163182
| -385.838847
| -385.832876
| -385.831931
| -385.868702
| 26.611
|
C1C2C3OC3C3CC2C13
|
C1C2C3CC2C2OC2C13
| false
|
C1C2C1C1CC3C1CC23
|
C1C2C3CC2C2OC2C13
| 122.167
| 31.855
| 1.0396
| 1
| 0
|
32,649
| 1.98259
| 1.8538
| 1.03217
| 3.9957
| 84.84
| -0.2152
| -0.013
| 0.2023
| 1,153.3406
| 0.136313
| -380.882194
| -380.873591
| -380.872647
| -380.916036
| 31.729
|
CCN1C=CN=C1C#C
|
C#Cc1nccn1CC
| false
|
CCC1CCCC1CC
|
c1c[nH]cn1
| 120.155
| 35.836
| 0.8843
| 2
| 0
|
81,314
| 2.41704
| 1.77569
| 1.64771
| 4.3743
| 60.37
| -0.2484
| -0.005
| 0.2433
| 893.3696
| 0.113489
| -494.904123
| -494.896908
| -494.895964
| -494.93576
| 27.504
|
OC1C2COC(=O)C1O2
|
O=C1OCC2OC1C2O
| false
|
CC1CCC2CC1C2C
|
O=C1OCC2CC1O2
| 130.099
| 25.6268
| -1.3285
| 4
| 1
|
79,921
| 2.23239
| 1.51555
| 1.18198
| 0.2862
| 91.72
| -0.2111
| 0.0255
| 0.2365
| 1,214.479
| 0.205653
| -351.137211
| -351.128094
| -351.12715
| -351.170265
| 36.114
|
CC1C2C=C(C)C1C2C
|
CC1=CC2C(C)C1C2C
| false
|
CC1CC2C(C)C1C2C
|
C1=CC2CC1C2
| 122.211
| 39.065
| 2.4645
| 0
| 0
|
116,473
| 2.58722
| 1.29836
| 1.01223
| 2.7475
| 74.09
| -0.2483
| 0.0698
| 0.3181
| 1,235.1509
| 0.183976
| -461.367832
| -461.358987
| -461.358043
| -461.401104
| 34.388
|
OCC1OCCCC1O
|
OCC1OCCCC1O
| true
|
CCC1CCCCC1C
|
C1CCOCC1
| 132.159
| 32.0666
| -0.4814
| 3
| 2
|
72,838
| 2.58886
| 1.51084
| 1.31896
| 3.7791
| 71.1
| -0.2216
| -0.0191
| 0.2025
| 1,035.7596
| 0.148204
| -439.084364
| -439.076257
| -439.075313
| -439.117042
| 31.308
|
OC12CNC1C(=O)CC2
|
O=C1CCC2(O)CNC12
| false
|
CC1CCC2(C)CCC12
|
O=C1CCC2CNC12
| 127.143
| 30.9815
| -0.9478
| 3
| 2
|
120,100
| 4.04397
| 0.95935
| 0.87981
| 2.2095
| 79.52
| -0.2113
| 0.0701
| 0.2814
| 1,387.179
| 0.170505
| -403.034689
| -403.026215
| -403.02527
| -403.068244
| 32.37
|
COCC1C2C3NC3C12
|
COCC1C2C3NC3C12
| true
|
CCCC1C2C3CC3C12
|
C1C2C1C1NC21
| 125.171
| 33.0577
| -0.151
| 2
| 1
|
131,491
| 3.91682
| 1.13439
| 0.99636
| 2.0638
| 71.17
| -0.2491
| -0.0067
| 0.2425
| 1,173.8971
| 0.124943
| -437.859554
| -437.851938
| -437.850994
| -437.892131
| 28.925
|
OC1CC1C1=NOC=C1
|
OC1CC1c1ccon1
| false
|
CC1CC1C1CCCC1
|
c1cc(C2CC2)no1
| 125.127
| 29.8678
| 0.5228
| 3
| 1
|
44,344
| 3.90093
| 1.60143
| 1.30378
| 3.4267
| 78.13
| -0.2414
| -0.0492
| 0.1922
| 954.8218
| 0.125875
| -400.670543
| -400.664003
| -400.663059
| -400.701329
| 26.849
|
N=C1OC2C3CC(=C1)C23
|
N=C1C=C2CC3C(O1)C23
| false
|
CC1CC2CC3C(C1)C23
|
N=C1C=C2CC3C(O1)C23
| 121.139
| 32.2797
| 0.93857
| 2
| 1
|
35,932
| 2.49807
| 1.53748
| 1.32092
| 1.3125
| 70.8
| -0.2492
| 0.0077
| 0.2569
| 1,017.6777
| 0.124631
| -437.840967
| -437.832961
| -437.832017
| -437.873736
| 29.85
|
C#CC1CN=COCO1
|
C#CC1CN=COCO1
| true
|
CCC1CCCCCC1
|
C1=NCCOCO1
| 125.127
| 33.017
| 0.0208
| 3
| 0
|
56,437
| 2.27763
| 1.48136
| 0.95156
| 2.7342
| 79.13
| -0.243
| 0.0028
| 0.2458
| 1,235.6625
| 0.144983
| -401.912032
| -401.902373
| -401.901429
| -401.947665
| 34.615
|
CC(C#C)C(=O)N1CC1
|
C#CC(C)C(=O)N1CC1
| false
|
CCC(C)C(C)C1CC1
|
C1CN1
| 123.155
| 34.577
| 0.0979
| 1
| 0
|
68,846
| 2.33876
| 1.82261
| 1.39023
| 1.3976
| 85.1
| -0.2137
| 0.0848
| 0.2985
| 1,056.8691
| 0.194844
| -367.194501
| -367.18604
| -367.185096
| -367.226695
| 34.359
|
CC12CC1(C)N1CC1C2
|
CC12CC3CN3C1(C)C2
| false
|
CC12CC3CC3C1(C)C2
|
C1C2CC2N2CC12
| 123.199
| 36.24
| 1.243
| 1
| 0
|
13,577
| 4.14291
| 1.31299
| 1.25807
| 3.6176
| 66.59
| -0.269
| -0.0716
| 0.1974
| 1,003.0092
| 0.103977
| -382.494244
| -382.486064
| -382.485119
| -382.527234
| 28.924
|
CC1OC1C(=O)C#C
|
C#CC(=O)C1OC1C
| false
|
CCC(C)C1CC1C
|
C1CO1
| 110.112
| 28.175
| -0.024
| 2
| 0
|
48,213
| 2.02025
| 1.45814
| 0.92046
| 3.8033
| 72.95
| -0.2514
| -0.0298
| 0.2215
| 1,259.5903
| 0.14522
| -439.023372
| -439.014251
| -439.013307
| -439.058754
| 32.012
|
O=CC(C1CO1)N1CC1
|
O=CC(C1CO1)N1CC1
| true
|
CCC(C1CC1)C1CC1
|
C1OC1CN1CC1
| 127.143
| 31.165
| -0.7317
| 3
| 0
|
27,563
| 3.54371
| 1.18701
| 0.89408
| 1.4865
| 89.47
| -0.2536
| -0.0483
| 0.2053
| 1,258.0679
| 0.124678
| -363.650651
| -363.642487
| -363.641543
| -363.68383
| 30.444
|
CC1=CC(=CC=N1)C#C
|
C#Cc1ccnc(C)c1
| false
|
CCC1CCCC(C)C1
|
c1ccncc1
| 117.151
| 36.909
| 1.37132
| 1
| 0
|
89,109
| 5.51119
| 0.55806
| 0.53325
| 3.1521
| 81.23
| -0.2547
| -0.0258
| 0.2289
| 2,067.1728
| 0.179137
| -424.208829
| -424.198301
| -424.197357
| -424.246353
| 36.203
|
CC1CC1COCC=O
|
CC1CC1COCC=O
| true
|
CCCCCC1CC1C
|
C1CC1
| 128.171
| 34.154
| 0.8579
| 2
| 0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.