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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
116,067
| 2.46993
| 1.2062
| 0.85641
| 4.0124
| 83.61
| -0.233
| 0.0338
| 0.2669
| 1,401.2899
| 0.196148
| -404.412437
| -404.403258
| -404.402314
| -404.446708
| 34.801
|
CCC1CCCC(=O)N1
|
CCC1CCCC(=O)N1
| true
|
CCC1CCCC(C)C1
|
O=C1CCCCN1
| 127.187
| 36.0727
| 1.0651
| 1
| 1
|
68,095
| 2.48866
| 1.64978
| 1.31788
| 2.1644
| 75.03
| -0.2307
| -0.0066
| 0.2241
| 1,044.4354
| 0.15887
| -423.040669
| -423.032092
| -423.031148
| -423.07329
| 33.222
|
CC12CC(O)(CC1)C2=O
|
CC12CCC(O)(C1)C2=O
| false
|
CC1C2(C)CCC1(C)C2
|
O=C1C2CCC1C2
| 126.155
| 31.9148
| 0.4904
| 2
| 1
|
14,274
| 2.86855
| 2.6736
| 1.85421
| 0.4518
| 66.91
| -0.2398
| 0.0754
| 0.3153
| 779.5799
| 0.156436
| -384.91429
| -384.907952
| -384.907008
| -384.944292
| 26.301
|
C1C2CC1OCCO2
|
C1COC2CC(C2)O1
| false
|
C1CCC2CC(C1)C2
|
C1COC2CC(C2)O1
| 114.144
| 28.714
| 0.5642
| 2
| 0
|
64,073
| 2.58225
| 1.54878
| 1.22893
| 3.6628
| 61.57
| -0.2615
| -0.0949
| 0.1665
| 1,021.0891
| 0.110817
| -494.944523
| -494.936026
| -494.935082
| -494.977723
| 30.963
|
CC1(O)COC(=O)C1=O
|
CC1(O)COC(=O)C1=O
| true
|
CC1CCC(C)(C)C1C
|
O=C1CCOC1=O
| 130.099
| 26.5898
| -1.1367
| 4
| 1
|
64,032
| 2.36888
| 1.61183
| 1.23911
| 4.3758
| 72.11
| -0.2745
| -0.0036
| 0.2709
| 1,053.1934
| 0.135564
| -418.042992
| -418.034385
| -418.033441
| -418.076682
| 31.782
|
CC1(C)OC=NC1C#N
|
CC1(C)OC=NC1C#N
| true
|
CCC1CCCC1(C)C
|
C1=NCCO1
| 124.143
| 33.057
| 0.71568
| 3
| 0
|
47,629
| 2.94794
| 1.44544
| 1.00557
| 4.7507
| 77.42
| -0.2506
| -0.0602
| 0.1903
| 1,126.9132
| 0.112497
| -420.638561
| -420.630674
| -420.62973
| -420.671091
| 29.598
|
O=C1OCCC=C1C#C
|
C#CC1=CCCOC1=O
| false
|
CCC1CCCCC1C
|
O=C1C=CCCO1
| 122.123
| 32.492
| 0.4929
| 2
| 0
|
77,559
| 2.25703
| 1.42956
| 1.29943
| 1.2226
| 85.75
| -0.2411
| 0.0708
| 0.3119
| 1,177.589
| 0.203517
| -388.274646
| -388.264586
| -388.263642
| -388.308472
| 39.028
|
CC12CC1C(C)(C)C2O
|
CC1(C)C(O)C2(C)CC12
| false
|
CC1C(C)(C)C2CC12C
|
C1CC2CC12
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
64,252
| 3.02141
| 1.19157
| 1.13467
| 1.7112
| 85
| -0.2545
| 0.0762
| 0.3307
| 1,237.3698
| 0.205243
| -388.297096
| -388.287896
| -388.286952
| -388.330622
| 36.347
|
CC1(C)CCC2(CO2)C1
|
CC1(C)CCC2(CO2)C1
| true
|
CC1(C)CCC2(CC2)C1
|
C1CCC2(C1)CO2
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
50,692
| 2.89567
| 1.24856
| 0.97472
| 3.0134
| 82.35
| -0.2384
| -0.0167
| 0.2218
| 1,248.4245
| 0.184326
| -387.105249
| -387.096902
| -387.095958
| -387.138733
| 32.2
|
O=CC1CCCC2CC12
|
O=CC1CCCC2CC12
| true
|
CCC1CCCC2CC12
|
C1CCC2CC2C1
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
33,857
| 4.4241
| 1.29693
| 1.16552
| 0.9491
| 75.11
| -0.2336
| 0.0144
| 0.2481
| 1,050.0985
| 0.124253
| -400.666798
| -400.659546
| -400.658602
| -400.698246
| 29.004
|
C#CC12CN3CC3C1O2
|
C#CC12CN3CC3C1O2
| true
|
CCC12CC3CC3C1C2
|
C1C2OC2C2CN12
| 121.139
| 31.798
| -0.545
| 2
| 0
|
108,802
| 3.20064
| 1.07086
| 0.86062
| 3.594
| 82.66
| -0.2098
| 0.004
| 0.2138
| 1,399.8582
| 0.170563
| -403.212352
| -403.202842
| -403.201898
| -403.246935
| 35.014
|
CCC1=CC(C)C(=O)N1
|
CCC1=CC(C)C(=O)N1
| true
|
CCC1CC(C)C(C)C1
|
O=C1CC=CN1
| 125.171
| 35.6807
| 1.0462
| 1
| 1
|
102,923
| 3.12277
| 0.76393
| 0.64602
| 5.6567
| 73.31
| -0.2607
| -0.0377
| 0.223
| 1,662.8054
| 0.145162
| -439.104333
| -439.094057
| -439.093112
| -439.140796
| 34.929
|
OCC(CCC#N)C=O
|
N#CCCC(C=O)CO
| false
|
CCCCC(CC)CC
| 127.143
| 31.4868
| 0.09758
| 3
| 1
|
|
27,844
| 1.92237
| 1.82804
| 0.9407
| 7.1588
| 77.52
| -0.2021
| 0.004
| 0.206
| 1,180.1325
| 0.127134
| -434.127506
| -434.119415
| -434.118471
| -434.159682
| 31.893
|
NC1=CC([O-])=CC(=[NH2+])N1
|
Nc1cc([O-])cc(=[NH2+])[nH]1
| false
|
CC1CC(C)CC(C)C1
|
[NH2+]=c1cccc[nH]1
| 125.131
| 29.7115
| -2.6697
| 2
| 3
|
74,698
| 3.18664
| 1.44486
| 1.4407
| 2.5503
| 66.62
| -0.2181
| -0.0278
| 0.1903
| 957.9374
| 0.114327
| -453.95129
| -453.944148
| -453.943204
| -453.982688
| 28.142
|
NC1=NC2CC(O1)C2=O
|
NC1=NC2CC(O1)C2=O
| true
|
CC1CC2CC(C1)C2C
|
O=C1C2CC1OC=N2
| 126.115
| 29.9074
| -0.9587
| 4
| 1
|
24,404
| 3.74071
| 1.68071
| 1.16809
| 6.3957
| 73.52
| -0.1835
| 0.0106
| 0.1941
| 974.9171
| 0.117678
| -413.035212
| -413.02842
| -413.027476
| -413.066582
| 26.058
|
C1NC=NC2=C1NC=N2
|
C1=Nc2nc[nH]c2CN1
| false
|
C1CCC2CCCC2C1
|
C1=Nc2nc[nH]c2CN1
| 122.131
| 33.5794
| 0.1727
| 3
| 2
|
115,087
| 2.35437
| 1.62873
| 1.19179
| 2.3432
| 76.21
| -0.2384
| -0.0118
| 0.2266
| 1,087.884
| 0.149213
| -435.275107
| -435.266553
| -435.265608
| -435.308524
| 31.51
|
COC1CN=CNC1=N
|
COC1CN=CNC1=N
| true
|
CCC1CCCCC1C
|
N=C1CCN=CN1
| 127.147
| 35.0184
| -0.38983
| 3
| 2
|
106,977
| 4.07216
| 1.06082
| 0.94373
| 1.6826
| 84.27
| -0.2313
| 0.0132
| 0.2445
| 1,343.4045
| 0.181522
| -387.097602
| -387.088472
| -387.087528
| -387.131298
| 34.729
|
CCC12CC=C(C)C1O2
|
CCC12CC=C(C)C1O2
| true
|
CCC12CCC(C)C1C2
|
C1=CC2OC2C1
| 124.183
| 36.269
| 1.884
| 1
| 0
|
124,701
| 4.07359
| 0.98209
| 0.85129
| 2.8719
| 66.19
| -0.2832
| -0.0689
| 0.2143
| 1,308.3829
| 0.122714
| -471.147184
| -471.138415
| -471.137471
| -471.181608
| 30.781
|
CC(CO)C1=NON=N1
|
CC(CO)c1nnon1
| false
|
CCC(C)C1CCCC1
|
c1nnon1
| 129.119
| 27.5938
| -0.4396
| 5
| 1
|
35,363
| 3.818
| 1.4269
| 1.26497
| 1.5967
| 80.21
| -0.225
| 0.0433
| 0.2683
| 1,022.4618
| 0.149319
| -364.732603
| -364.725484
| -364.724539
| -364.763911
| 29.283
|
C#CC1CC2C3CN1C23
|
C#CC1CC2C3CN1C23
| true
|
CCC1CC2C3CC1C23
|
C1CN2CC3C1C32
| 119.167
| 34.712
| 0.3221
| 1
| 0
|
82,322
| 2.51169
| 1.72529
| 1.28543
| 2.082
| 77.22
| -0.2377
| 0.072
| 0.3096
| 1,040.409
| 0.17331
| -403.118844
| -403.11105
| -403.110106
| -403.150772
| 31.787
|
OC1C2CC2CC11CN1
|
OC1C2CC2CC12CN2
| false
|
CC1C2CC2CC12CC2
|
C1C2CC3(CN3)CC12
| 125.171
| 32.9545
| -0.2709
| 2
| 2
|
14,842
| 3.03188
| 1.61655
| 1.16789
| 2.7858
| 68.62
| -0.2676
| 0.0167
| 0.2843
| 1,037.8116
| 0.141952
| -363.862718
| -363.854403
| -363.853459
| -363.896289
| 29.2
|
CCC1OCC1C#N
|
CCC1OCC1C#N
| true
|
CCC1CCC1CC
|
C1COC1
| 111.144
| 29.134
| 0.93498
| 2
| 0
|
41,570
| 3.05704
| 1.79385
| 1.64521
| 0.8308
| 75.03
| -0.2117
| 0.0179
| 0.2296
| 897.0812
| 0.150465
| -401.897877
| -401.891336
| -401.890392
| -401.928718
| 26.76
|
C1OC2C1N1CC=CC21
|
C1=CC2C3OCC3N2C1
| false
|
C1CC2C(C1)C1CCC21
|
C1=CC2C3OCC3N2C1
| 123.155
| 33.162
| 0.0078
| 2
| 0
|
9,625
| 3.34245
| 1.24261
| 1.09458
| 3.4055
| 77.34
| -0.2423
| -0.0161
| 0.2263
| 1,175.0779
| 0.175001
| -349.013819
| -349.004617
| -349.003673
| -349.04758
| 33.714
|
CCC1(C)CC1C=O
|
CCC1(C)CC1C=O
| true
|
CCC1CC1(C)CC
|
C1CC1
| 112.172
| 32.569
| 1.6215
| 1
| 0
|
3,204
| 3.51731
| 3.32655
| 2.06949
| 3.8424
| 56.94
| -0.2452
| -0.0115
| 0.2338
| 650.9124
| 0.113558
| -324.558175
| -324.551796
| -324.550852
| -324.588291
| 23.539
|
CC1C2CN2C1=O
|
CC1C(=O)N2CC12
| false
|
CC1C(C)C2CC12
|
O=C1CC2CN12
| 97.117
| 24.665
| -0.1531
| 1
| 0
|
22,007
| 4.02577
| 1.11347
| 0.87703
| 7.7136
| 83.68
| -0.1598
| -0.0201
| 0.1397
| 1,254.8826
| 0.124267
| -434.04394
| -434.035455
| -434.034511
| -434.077241
| 31.195
|
CC(=N[O-])C1=[NH+]C=CN1
|
CC(=N[O-])c1[nH]cc[nH+]1
| false
|
CCC(C)C1CCCC1
|
c1c[nH+]c[nH]1
| 125.131
| 32.9264
| 0.1356
| 2
| 1
|
67,637
| 2.44624
| 1.99676
| 1.62488
| 1.2973
| 62.68
| -0.2156
| 0.0634
| 0.279
| 869.0689
| 0.111933
| -457.679725
| -457.67273
| -457.671786
| -457.710682
| 28.459
|
OC12C3C4OC1C2(O)C34
|
OC12C3C4OC1C2(O)C43
| false
|
CC12C3C4CC1C2(C)C43
|
O1C2C3C2C2C1C32
| 126.111
| 25.5406
| -1.5108
| 3
| 2
|
19,392
| 3.29834
| 2.25767
| 1.62528
| 4.0395
| 65.94
| -0.2433
| -0.0111
| 0.2322
| 804.5481
| 0.119267
| -362.626051
| -362.619355
| -362.618411
| -362.656834
| 25.659
|
O=C1N2CC2C11CC1
|
O=C1N2CC2C12CC2
| false
|
CC1C2CC2C12CC2
|
O=C1N2CC2C12CC2
| 109.128
| 27.168
| -0.009
| 1
| 0
|
42,213
| 3.43714
| 1.24556
| 0.92484
| 4.8241
| 66.59
| -0.2799
| -0.1194
| 0.1605
| 1,167.9283
| 0.089305
| -452.763326
| -452.755329
| -452.754385
| -452.797288
| 27.071
|
O=C(C#N)C1=NCCO1
|
N#CC(=O)C1=NCCO1
| false
|
CCC(C)C1CCCC1
|
C1=NCCO1
| 124.099
| 28.874
| -0.49222
| 4
| 0
|
88,034
| 2.37638
| 1.35249
| 1.0723
| 1.9259
| 78.29
| -0.2506
| 0.0118
| 0.2623
| 1,192.7355
| 0.145713
| -401.863101
| -401.854111
| -401.853166
| -401.896985
| 33.361
|
CC1NC11COC1C#C
|
C#CC1OCC12NC2C
| false
|
CCC1CCC12CC2C
|
C1NC12COC2
| 123.155
| 33.9017
| -0.2511
| 2
| 1
|
3,528
| 7.16856
| 2.31425
| 2.23905
| 1.7171
| 64.7
| -0.2285
| 0.0805
| 0.3091
| 657.4435
| 0.137874
| -288.540318
| -288.534565
| -288.533621
| -288.569461
| 22.896
|
CC1C2C3CN2C13
|
CC1C2C3CN2C13
| true
|
CC1C2C3CC2C13
|
C1C2C3CN2C13
| 95.145
| 26.936
| 0.3187
| 1
| 0
|
91,437
| 3.0106
| 1.30658
| 1.06297
| 3.5498
| 74.08
| -0.247
| 0.0194
| 0.2664
| 1,151.0694
| 0.147406
| -439.073045
| -439.064746
| -439.063801
| -439.106717
| 30.456
|
CC1OC2CN(C=O)C12
|
CC1OC2CN(C=O)C12
| true
|
CCC1CC2CC(C)C12
|
C1OC2CNC12
| 127.143
| 30.893
| -0.3857
| 2
| 0
|
15,559
| 3.36703
| 1.83571
| 1.28934
| 3.7836
| 68.01
| -0.2445
| -0.0217
| 0.2228
| 933.607
| 0.131673
| -379.964194
| -379.956638
| -379.955694
| -379.99646
| 27.1
|
CC1CN=CN1C=O
|
CC1CN=CN1C=O
| true
|
CCC1CCCC1C
|
C1=NCCN1
| 112.132
| 30.724
| -0.1248
| 2
| 0
|
111,931
| 4.13021
| 1.26981
| 1.18102
| 1.5513
| 80.41
| -0.2145
| -0.0381
| 0.1765
| 1,096.6937
| 0.147473
| -401.805608
| -401.798039
| -401.797094
| -401.837716
| 29.471
|
COC1C=C2CN3C1C23
|
COC1C=C2CN3C2C13
| false
|
CCC1CC2CC3C1C23
|
C1=C2CN3C(C1)C23
| 123.155
| 33.162
| 0.0078
| 2
| 0
|
85,815
| 1.9367
| 1.4164
| 1.31898
| 0.6119
| 91.16
| -0.2519
| 0.0556
| 0.3075
| 1,210.2009
| 0.20326
| -351.125209
| -351.11488
| -351.113936
| -351.159534
| 39.745
|
CC1CC(C)(C#C)C1C
|
C#CC1(C)CC(C)C1C
| false
|
CCC1(C)CC(C)C1C
|
C1CCC1
| 122.211
| 39.885
| 2.3018
| 0
| 0
|
124,619
| 2.69321
| 1.36225
| 1.12872
| 2.3697
| 71.72
| -0.2419
| -0.039
| 0.2029
| 1,138.1935
| 0.134806
| -451.291565
| -451.282763
| -451.281819
| -451.326083
| 31.831
|
CC(C)N1N=NOC1=N
|
CC(C)n1nnoc1=N
| false
|
CC(C)C1CCCC1C
|
N=c1[nH]nno1
| 128.135
| 28.5277
| -0.06853
| 5
| 1
|
69,020
| 2.99269
| 1.35296
| 1.10658
| 1.4066
| 68.7
| -0.2679
| -0.0558
| 0.2121
| 1,074.0392
| 0.098466
| -436.676579
| -436.668319
| -436.667375
| -436.709627
| 29.842
|
CC12OC1(CC2=O)C#N
|
CC12OC1(C#N)CC2=O
| false
|
CCC12CC(C)C1(C)C2
|
O=C1CC2OC12
| 123.111
| 27.458
| 0.01048
| 3
| 0
|
29,021
| 3.30883
| 1.53661
| 1.04931
| 4.0617
| 74.79
| -0.2511
| -0.0809
| 0.1703
| 1,047.4664
| 0.103358
| -436.775147
| -436.768409
| -436.767465
| -436.806317
| 25.939
|
OC1=NC=CC=C1C=O
|
O=Cc1cccnc1O
| false
|
CCC1CCCCC1C
|
c1ccncc1
| 123.111
| 31.2893
| 0.5997
| 3
| 1
|
36,342
| 5.34398
| 0.79559
| 0.75883
| 1.5196
| 78.6
| -0.246
| 0.0476
| 0.2936
| 1,494.2716
| 0.146159
| -401.857913
| -401.849021
| -401.848076
| -401.892272
| 32.6
|
C#CCC1NC11COC1
|
C#CCC1NC12COC2
| false
|
CCCC1CC12CCC2
|
C1NC12COC2
| 123.155
| 33.9237
| -0.2495
| 2
| 1
|
47,840
| 2.58097
| 1.59228
| 1.0954
| 4.2099
| 70.25
| -0.2576
| -0.0234
| 0.2342
| 1,082.7661
| 0.13726
| -458.982089
| -458.974376
| -458.973432
| -459.01454
| 29.374
|
O=C1CC=CCOCO1
|
O=C1CC=CCOCO1
| true
|
CC1CCCCCCC1
|
O=C1CC=CCOCO1
| 128.127
| 30.668
| 0.4636
| 3
| 0
|
93,326
| 2.05217
| 1.66018
| 1.14149
| 3.4907
| 74.11
| -0.239
| -0.0277
| 0.2113
| 1,102.9927
| 0.134235
| -421.815975
| -421.807105
| -421.80616
| -421.849692
| 33.07
|
OC1CCC(=O)C1C#C
|
C#CC1C(=O)CCC1O
| false
|
CCC1C(C)CCC1C
|
O=C1CCCC1
| 124.139
| 32.5708
| -0.0404
| 2
| 1
|
118,390
| 3.02259
| 0.79114
| 0.66151
| 5.1555
| 80.75
| -0.2639
| -0.0392
| 0.2247
| 1,701.7695
| 0.16815
| -403.180302
| -403.169642
| -403.168698
| -403.217573
| 36.404
|
CCCC(CC#N)C=O
|
CCCC(C=O)CC#N
| false
|
CCCC(CC)CCC
| 125.171
| 34.692
| 1.51528
| 2
| 0
|
|
57,267
| 2.18005
| 1.42512
| 1.29054
| 3.0745
| 78.64
| -0.2902
| 0.0167
| 0.307
| 1,132.0442
| 0.168391
| -403.15289
| -403.142934
| -403.14199
| -403.187087
| 37.685
|
CC(O)(C#N)C1(C)CC1
|
CC(O)(C#N)C1(C)CC1
| true
|
CCC(C)(C)C1(C)CC1
|
C1CC1
| 125.171
| 33.5778
| 1.06108
| 2
| 1
|
8,471
| 3.0116
| 2.12165
| 1.59602
| 2.4822
| 63.6
| -0.257
| 0.0189
| 0.2759
| 839.1533
| 0.117274
| -399.76935
| -399.761663
| -399.760719
| -399.800936
| 28.888
|
CC12CC1(O)C(=N)O2
|
CC12CC1(O)C(=N)O2
| true
|
CC1CC2(C)CC12C
|
N=C1OC2CC12
| 113.116
| 26.7835
| -0.11263
| 3
| 2
|
60,321
| 3.73028
| 0.76276
| 0.66689
| 2.0241
| 77.7
| -0.2687
| -0.0299
| 0.2388
| 1,655.7664
| 0.144382
| -439.051411
| -439.041166
| -439.040222
| -439.087465
| 36.476
|
CC(O)COC(=N)C#C
|
C#CC(=N)OCC(C)O
| false
|
CCC(C)CCC(C)C
| 127.143
| 34.1925
| -0.00573
| 3
| 2
|
|
50,907
| 2.34262
| 1.1427
| 0.80271
| 1.891
| 73.71
| -0.2724
| 0.0106
| 0.283
| 1,375.9499
| 0.121109
| -437.807737
| -437.798313
| -437.797369
| -437.843455
| 32.56
|
N=COC(C#C)C1CO1
|
C#CC(OC=N)C1CO1
| false
|
CCCC(CC)C1CC1
|
C1CO1
| 125.127
| 32.2297
| 0.01067
| 3
| 1
|
14,008
| 4.47285
| 1.254
| 1.16796
| 3.4788
| 74.31
| -0.2428
| -0.0152
| 0.2275
| 1,076.6898
| 0.153267
| -347.792638
| -347.784832
| -347.783888
| -347.825159
| 29.058
|
O=CC1CC11CCC1
|
O=CC1CC12CCC2
| false
|
CCC1CC12CCC2
|
C1CC2(C1)CC2
| 110.156
| 30.455
| 1.3755
| 1
| 0
|
115,254
| 5.0864
| 0.84601
| 0.76739
| 1.0969
| 89.35
| -0.2298
| -0.0253
| 0.2045
| 1,509.0688
| 0.157621
| -385.871456
| -385.86213
| -385.861186
| -385.906037
| 34.184
|
CCC1OCC(=C1)C#C
|
C#CC1=CC(CC)OC1
| false
|
CCC1CCC(CC)C1
|
C1=CCOC1
| 122.167
| 36.947
| 1.3548
| 1
| 0
|
94,769
| 3.92602
| 1.17908
| 1.04632
| 4.9755
| 69.54
| -0.2583
| 0.0092
| 0.2675
| 1,127.1275
| 0.124562
| -437.873819
| -437.865827
| -437.864883
| -437.906387
| 30.096
|
OC1COC2(CC12)C#N
|
N#CC12CC1C(O)CO2
| false
|
CCC12CCC(C)C1C2
|
C1CC2CC2O1
| 125.127
| 28.4098
| -0.34022
| 3
| 1
|
34,767
| 2.19336
| 1.92353
| 1.26963
| 4.0695
| 74.61
| -0.2517
| 0.0001
| 0.2518
| 988.1921
| 0.112245
| -379.592708
| -379.584841
| -379.583897
| -379.625087
| 29.645
|
C#CC1C2CC(C#N)N12
|
C#CC1C2CC(C#N)N12
| true
|
CCC1CC2C(CC)C12
|
C1CN2CC12
| 118.139
| 32.266
| -0.03172
| 2
| 0
|
25,051
| 5.83301
| 1.03925
| 0.88209
| 5.1537
| 79.53
| -0.2335
| -0.068
| 0.1654
| 1,205.2825
| 0.090535
| -415.640804
| -415.633488
| -415.632544
| -415.672792
| 27.55
|
O=C1NC=C(C=N1)C#C
|
C#Cc1cnc(=O)[nH]c1
| false
|
CCC1CCC(C)CC1
|
O=c1nccc[nH]1
| 120.111
| 32.7927
| -0.2488
| 2
| 1
|
125,420
| 3.04591
| 1.48993
| 1.00926
| 5.4813
| 74.38
| -0.2309
| -0.0791
| 0.1518
| 1,116.2176
| 0.112393
| -450.109259
| -450.101041
| -450.100097
| -450.142594
| 30.685
|
CC1=NC(=N)ON=C1N
|
Cc1nc(=N)onc1N
| false
|
CC1CCC(C)C(C)C1
|
N=c1nccno1
| 126.119
| 29.3021
| -0.56031
| 5
| 2
|
9,340
| 5.30389
| 0.91171
| 0.81601
| 1.7601
| 65.43
| -0.2726
| 0.0118
| 0.2844
| 1,412.4566
| 0.15159
| -422.113795
| -422.104185
| -422.10324
| -422.149942
| 32.581
|
CCC(=O)OCCO
|
CCC(=O)OCCO
| true
|
CCCCC(C)CC
| 118.132
| 28.3358
| -0.0681
| 3
| 1
|
|
65,024
| 2.62844
| 1.31816
| 1.13627
| 0.0752
| 91.78
| -0.254
| 0.0806
| 0.3347
| 1,250.0499
| 0.228906
| -352.336064
| -352.326543
| -352.325599
| -352.369881
| 38.374
|
CC1(CC1)C1(C)CCC1
|
CC1(C2(C)CC2)CCC1
| false
|
CC1(C2(C)CC2)CCC1
|
C1CC(C2CC2)C1
| 124.227
| 39.299
| 2.9767
| 0
| 0
|
14,225
| 4.67583
| 1.70099
| 1.50051
| 1.8914
| 71.27
| -0.2414
| 0.0812
| 0.3225
| 891.5206
| 0.154121
| -347.753617
| -347.746461
| -347.745517
| -347.784391
| 28.772
|
CC12CC3C1C2C3O
|
CC12CC3C(O)C1C32
| false
|
CC1C2CC3(C)C1C23
|
C1C2CC3C1C23
| 110.156
| 29.2008
| 0.6331
| 1
| 1
|
130,855
| 4.09293
| 1.24953
| 0.96913
| 7.7467
| 72.64
| -0.2521
| -0.0489
| 0.2032
| 1,134.6205
| 0.102137
| -432.834032
| -432.826871
| -432.825927
| -432.866143
| 25.766
|
O=CC1=C2CCN2N=N1
|
O=Cc1nnn2c1CC2
| false
|
CCC1CCC2CCC12
|
c1nnn2c1CC2
| 123.115
| 29.1135
| -0.3533
| 4
| 0
|
28,939
| 2.95519
| 1.29032
| 1.02221
| 3.473
| 74.98
| -0.2297
| -0.0011
| 0.2286
| 1,154.2535
| 0.125641
| -396.976573
| -396.968245
| -396.967301
| -397.010287
| 29.752
|
CC1=CN=CN1CC#N
|
Cc1cncn1CC#N
| false
|
CCCC1CCCC1C
|
c1c[nH]cn1
| 121.143
| 32.577
| 0.7151
| 3
| 0
|
98,165
| 2.3819
| 1.14176
| 1.12191
| 3.1201
| 75.79
| -0.242
| 0.013
| 0.2549
| 1,248.2562
| 0.143686
| -439.081586
| -439.070819
| -439.069874
| -439.117635
| 38.125
|
CNC(=O)C(C)(O)C#C
|
C#CC(C)(O)C(=O)NC
| false
|
CCC(C)C(C)(C)CC
| 127.143
| 33.5235
| -0.8834
| 2
| 2
|
|
47,114
| 2.6135
| 1.82941
| 1.29901
| 3.1626
| 66.76
| -0.2633
| 0.0053
| 0.2687
| 974.6309
| 0.138746
| -459.016596
| -459.009444
| -459.0085
| -459.048816
| 27.099
|
O=C1OCC2OCCC12
|
O=C1OCC2OCCC12
| true
|
CC1CCC2CCCC12
|
O=C1OCC2OCCC12
| 128.127
| 28.806
| -0.0517
| 3
| 0
|
39,941
| 2.96856
| 1.59818
| 1.24892
| 1.3672
| 81.83
| -0.2235
| 0.014
| 0.2376
| 1,045.6831
| 0.161752
| -382.021145
| -382.01375
| -382.012806
| -382.052918
| 29.948
|
C1NC11C=CCN2CC12
|
C1=CC2(CN2)C2CN2C1
| false
|
C1CC2CC2C2(C1)CC2
|
C1=CC2(CN2)C2CN2C1
| 122.171
| 35.2347
| -0.4176
| 2
| 1
|
45,665
| 3.24837
| 1.81897
| 1.43236
| 4.0852
| 66.75
| -0.2533
| -0.0464
| 0.2069
| 872.7772
| 0.101257
| -436.610329
| -436.603984
| -436.60304
| -436.641011
| 25.502
|
O=C1CN=C2OC3C2C13
|
O=C1CN=C2OC3C1C23
| false
|
CC1CCC2CC3C1C23
|
O=C1CN=C2OC3C1C23
| 123.111
| 29.162
| -0.3876
| 3
| 0
|
78,690
| 4.06423
| 1.21882
| 1.12035
| 2.1968
| 79.43
| -0.2366
| 0.08
| 0.3167
| 1,168.582
| 0.170009
| -403.057817
| -403.049539
| -403.048595
| -403.090003
| 33.204
|
CC1C2C3N1C2C3(C)O
|
CC1C2C3N1C2C3(C)O
| true
|
CC1C2C3C1C2C3(C)C
|
C1C2C3CN2C13
| 125.171
| 32.9908
| -0.1779
| 2
| 1
|
71,561
| 2.9587
| 1.64601
| 1.47583
| 3.279
| 78.94
| -0.2289
| -0.0011
| 0.2278
| 977.2866
| 0.160662
| -385.882397
| -385.87514
| -385.874196
| -385.913649
| 29.805
|
CC12CC3C1CC2C3=O
|
CC12CC3C(=O)C1CC32
| false
|
CC1C2CC3(C)C1CC23
|
O=C1C2CC3C1CC23
| 122.167
| 32.818
| 1.2314
| 1
| 0
|
86,015
| 2.78161
| 1.14885
| 1.08258
| 0.6493
| 90.54
| -0.2427
| 0.015
| 0.2577
| 1,276.793
| 0.180987
| -349.940977
| -349.931476
| -349.930532
| -349.974884
| 36.749
|
CC1CC(C)(C=C1)C#C
|
C#CC1(C)C=CC(C)C1
| false
|
CCC1(C)CCC(C)C1
|
C1=CCCC1
| 120.195
| 39.861
| 2.2219
| 0
| 0
|
26,032
| 3.14991
| 1.26066
| 0.99859
| 1.1082
| 75.74
| -0.2426
| 0.0006
| 0.2432
| 1,184.4984
| 0.12376
| -400.747765
| -400.739339
| -400.738395
| -400.781766
| 30.766
|
CC(C#C)C1=NC=CO1
|
C#CC(C)c1ncco1
| false
|
CCC(C)C1CCCC1
|
c1cocn1
| 121.139
| 33.751
| 1.4113
| 2
| 0
|
118,619
| 2.82455
| 0.76014
| 0.62587
| 3.0433
| 73.5
| -0.264
| -0.0384
| 0.2255
| 1,713.9021
| 0.144824
| -439.100227
| -439.089772
| -439.088828
| -439.137361
| 35.072
|
OCCC(CC=O)C#N
|
N#CC(CC=O)CCO
| false
|
CCCC(CC)CCC
| 127.143
| 31.4868
| 0.09758
| 3
| 1
|
|
93,362
| 2.35992
| 1.77612
| 1.36414
| 4.67
| 74.79
| -0.2396
| 0.0449
| 0.2846
| 1,016.4052
| 0.161948
| -419.229462
| -419.22147
| -419.220526
| -419.261815
| 31.225
|
CC1CNC(=O)N2CC12
|
CC1CNC(=O)N2CC12
| true
|
CC1CCC(C)C2CC12
|
O=C1NCCC2CN12
| 126.159
| 33.0567
| 0.0299
| 1
| 1
|
124,561
| 4.15483
| 0.92556
| 0.82315
| 4.161
| 78.35
| -0.2669
| -0.0342
| 0.2327
| 1,424.6241
| 0.158243
| -419.201526
| -419.19249
| -419.191546
| -419.23622
| 32.908
|
CC(C)CC1=CN=NO1
|
CC(C)Cc1cnno1
| false
|
CC(C)CC1CCCC1
|
c1conn1
| 126.159
| 32.84
| 1.2681
| 3
| 0
|
61,164
| 2.89692
| 0.94288
| 0.86559
| 5.0198
| 82.71
| -0.2822
| 0.0313
| 0.3134
| 1,449.5462
| 0.191118
| -404.372266
| -404.361326
| -404.360381
| -404.408021
| 40.434
|
CC(C)(C)C(O)CC#N
|
CC(C)(C)C(O)CC#N
| true
|
CCCC(C)C(C)(C)C
| 127.187
| 35.6918
| 1.30708
| 2
| 1
|
|
21,123
| 5.40908
| 1.6109
| 1.25079
| 1.1657
| 66.94
| -0.2554
| -0.0602
| 0.1952
| 908.5936
| 0.095797
| -394.753027
| -394.746096
| -394.745152
| -394.78468
| 24.49
|
CN=C1C=NOC=N1
|
CN=c1cnocn1
| false
|
CCC1CCCCC1
|
N=c1cnocn1
| 111.104
| 25.785
| -0.3999
| 4
| 0
|
62,252
| 3.56286
| 0.6828
| 0.59262
| 3.604
| 66.71
| -0.2678
| -0.0384
| 0.2294
| 1,756.9216
| 0.120301
| -475.013775
| -475.00357
| -475.002626
| -475.050978
| 33.57
|
OC(COCC=O)C#N
|
N#CC(O)COCC=O
| false
|
CCCCCC(C)CC
| 129.115
| 28.5028
| -0.91362
| 4
| 1
|
|
66,772
| 2.5036
| 2.17513
| 1.78189
| 1.2162
| 72.95
| -0.245
| 0.0785
| 0.3236
| 869.0931
| 0.14972
| -401.898303
| -401.891545
| -401.890601
| -401.929099
| 27.636
|
CC12C3COC1C1C3N21
|
CC12C3COC1C1C3N12
| false
|
CC12C3CCC1C1C3C12
|
C1OC2C3C1C1C2N31
| 123.155
| 31.05
| -0.1599
| 2
| 0
|
63,374
| 2.75972
| 1.22585
| 1.15639
| 1.2129
| 87.49
| -0.2438
| 0.0156
| 0.2595
| 1,244.1668
| 0.203693
| -388.315055
| -388.305077
| -388.304133
| -388.348833
| 39.269
|
CC1(C)CC(C)(O)C=C1
|
CC1(C)C=CC(C)(O)C1
| false
|
CC1(C)CCC(C)(C)C1
|
C1=CCCC1
| 126.199
| 38.1618
| 1.7235
| 1
| 1
|
49,895
| 2.70465
| 1.45168
| 1.01862
| 4.6515
| 68.87
| -0.2219
| -0.039
| 0.1829
| 1,110.5618
| 0.11348
| -454.003789
| -453.995711
| -453.994767
| -454.037732
| 29.298
|
O=CC1NC(=O)NC=C1
|
O=CC1C=CNC(=O)N1
| false
|
CCC1CCCC(C)C1
|
O=C1NC=CCN1
| 126.115
| 30.6594
| -0.6196
| 2
| 2
|
24,511
| 4.11657
| 1.73321
| 1.21968
| 2.8107
| 71.62
| -0.2519
| -0.0533
| 0.1986
| 915.2698
| 0.09389
| -415.67856
| -415.672899
| -415.671955
| -415.70855
| 22.583
|
O1C=CC2=C1C=NC=N2
|
c1ncc2occc2n1
| false
|
C1CCC2CCCC2C1
|
c1ncc2occc2n1
| 120.111
| 31.804
| 1.2228
| 3
| 0
|
36,037
| 4.05453
| 1.03705
| 0.92343
| 1.912
| 76.79
| -0.2485
| 0.0452
| 0.2937
| 1,280.1958
| 0.146044
| -401.860426
| -401.851486
| -401.850542
| -401.894432
| 33.262
|
C#CCC1(CO1)C1CN1
|
C#CCC1(C2CN2)CO1
| false
|
CCCC1(C2CC2)CC1
|
C1NC1C1CO1
| 123.155
| 33.9237
| -0.2495
| 2
| 1
|
49,489
| 2.21012
| 1.47705
| 1.05213
| 2.9249
| 81.36
| -0.2472
| -0.0316
| 0.2156
| 1,160.2229
| 0.134955
| -384.611071
| -384.60297
| -384.602026
| -384.644146
| 30.959
|
O=CC1C2CC1(C2)C#C
|
C#CC12CC(C1)C2C=O
| false
|
CCC1C2CC1(CC)C2
|
C1C2CC1C2
| 120.151
| 33.544
| 0.8447
| 1
| 0
|
18,854
| 3.87599
| 2.31279
| 1.94398
| 3.3125
| 60.57
| -0.2429
| -0.0044
| 0.2385
| 708.1986
| 0.108716
| -382.525499
| -382.519752
| -382.518808
| -382.555307
| 22.799
|
O=C1C2C3OCC1C23
|
O=C1C2COC3C1C23
| false
|
CC1C2CCC3C1C23
|
O=C1C2COC3C1C23
| 110.112
| 25.217
| -0.1699
| 2
| 0
|
103,635
| 2.13632
| 1.22496
| 1.16275
| 1.568
| 88.46
| -0.2367
| 0.0772
| 0.3138
| 1,325.7426
| 0.22658
| -389.497598
| -389.486721
| -389.485777
| -389.533349
| 40.815
|
CCC1(C)OC(C)C1C
|
CCC1(C)OC(C)C1C
| true
|
CCC1(C)CC(C)C1C
|
C1COC1
| 128.215
| 38.407
| 2.2099
| 1
| 0
|
122,173
| 3.38109
| 0.79353
| 0.72479
| 1.6874
| 76.84
| -0.2385
| 0.0767
| 0.3152
| 1,651.1936
| 0.179306
| -461.331476
| -461.320934
| -461.31999
| -461.367652
| 38.186
|
CCOCC1(O)CC1O
|
CCOCC1(O)CC1O
| true
|
CCCCC1(C)CC1C
|
C1CC1
| 132.159
| 32.0666
| -0.4814
| 3
| 2
|
122,473
| 3.61192
| 0.70498
| 0.63138
| 1.1452
| 79.7
| -0.2549
| 0.0192
| 0.274
| 1,781.0503
| 0.155838
| -422.954775
| -422.944687
| -422.943743
| -422.991034
| 35.342
|
COCCC1OC1C#C
|
C#CC1OC1CCOC
| false
|
CCCCC1CC1CC
|
C1CO1
| 126.155
| 33.987
| 0.4235
| 2
| 0
|
56,228
| 4.96495
| 0.62648
| 0.56401
| 4.3526
| 73.62
| -0.2524
| -0.0182
| 0.2342
| 1,936.1344
| 0.154694
| -460.22687
| -460.215836
| -460.214892
| -460.266194
| 36.232
|
CC(=O)CCOC(C)=O
|
CC(=O)CCOC(C)=O
| true
|
CC(C)CCCC(C)C
| 130.143
| 31.931
| 0.5286
| 3
| 0
|
|
31,394
| 3.05928
| 1.37731
| 0.95536
| 4.9192
| 61.85
| -0.2797
| -0.0646
| 0.2151
| 1,121.7258
| 0.089241
| -489.922768
| -489.915072
| -489.914128
| -489.956061
| 26.982
|
OCC1=NC(=O)N=CO1
|
O=c1ncoc(CO)n1
| false
|
CCC1CCCC(C)C1
|
O=c1ncocn1
| 128.087
| 26.4908
| -1.0779
| 5
| 1
|
7,896
| 3.54177
| 1.66624
| 1.1808
| 4.641
| 65.46
| -0.231
| -0.0866
| 0.1445
| 990.9672
| 0.129543
| -383.785503
| -383.77784
| -383.776896
| -383.817657
| 28.351
|
CC1CC(=O)C(=O)C1
|
CC1CC(=O)C(=O)C1
| true
|
CC1CC(C)C(C)C1
|
O=C1CCCC1=O
| 112.128
| 28.412
| 0.5545
| 2
| 0
|
20,070
| 4.81679
| 1.32129
| 1.11784
| 0.9938
| 78.76
| -0.2298
| 0.0804
| 0.3102
| 1,121.4369
| 0.190649
| -329.11225
| -329.104211
| -329.103267
| -329.147232
| 29.948
|
C1CN1C1CCCC1
|
C1CCC(N2CC2)C1
| false
|
C1CCC(C2CC2)C1
|
C1CCC(N2CC2)C1
| 111.188
| 33.829
| 1.2446
| 1
| 0
|
7,351
| 4.07345
| 1.10094
| 0.95592
| 1.859
| 72.4
| -0.2618
| 0.0196
| 0.2814
| 1,309.1892
| 0.174457
| -386.192824
| -386.182764
| -386.181819
| -386.22903
| 34.724
|
CCOC(=O)C(C)C
|
CCOC(=O)C(C)C
| true
|
CCCC(C)C(C)C
| 116.16
| 31.471
| 1.2055
| 2
| 0
|
|
103,024
| 2.28009
| 1.75435
| 1.19703
| 4.1324
| 80.14
| -0.2499
| 0.0094
| 0.2592
| 1,087.5397
| 0.159998
| -382.001278
| -381.992951
| -381.992007
| -382.034288
| 31.876
|
CCC1(C#N)C2CN1C2
|
CCC1(C#N)C2CN1C2
| true
|
CCC1(CC)C2CC1C2
|
C1C2CN1C2
| 122.171
| 33.698
| 0.60418
| 2
| 0
|
25,556
| 3.76612
| 0.939
| 0.89222
| 1.9389
| 77.5
| -0.2131
| 0.019
| 0.2321
| 1,343.431
| 0.137519
| -418.03745
| -418.029019
| -418.028075
| -418.072116
| 30.335
|
N=COCC1=CC=CN1
|
N=COCc1ccc[nH]1
| false
|
CCCCC1CCCC1
|
c1cc[nH]c1
| 124.143
| 34.3654
| 1.13837
| 2
| 2
|
30,269
| 3.74152
| 1.39736
| 1.18128
| 2.787
| 73.8
| -0.2184
| 0.0312
| 0.2497
| 1,045.2449
| 0.13958
| -418.051839
| -418.044699
| -418.043755
| -418.083507
| 28.027
|
OC1CN2C=CN=C2C1
|
OC1Cc2nccn2C1
| false
|
CC1CC2CCCC2C1
|
c1cn2c(n1)CCC2
| 124.143
| 31.9378
| -0.1999
| 3
| 1
|
104,998
| 2.3507
| 1.247
| 1.03382
| 1.3155
| 83.85
| -0.266
| 0.0329
| 0.2989
| 1,278.5918
| 0.179751
| -387.041409
| -387.031152
| -387.030208
| -387.076608
| 38.487
|
CCC1(CC1)C(O)C#C
|
C#CC(O)C1(CC)CC1
| false
|
CCC(C)C1(CC)CC1
|
C1CC1
| 124.183
| 36.7978
| 1.1707
| 1
| 1
|
48,420
| 2.21519
| 1.58488
| 1.22513
| 3.312
| 74.23
| -0.266
| -0.0505
| 0.2155
| 1,057.9446
| 0.124065
| -400.780905
| -400.772706
| -400.771762
| -400.814199
| 29.94
|
O=CC1(CC=CC1)C#N
|
N#CC1(C=O)CC=CC1
| false
|
CCC1(CC)CCCC1
|
C1=CCCC1
| 121.139
| 32.484
| 1.04528
| 2
| 0
|
23,795
| 4.1354
| 1.89425
| 1.29916
| 1.9587
| 57.86
| -0.2444
| -0.0832
| 0.1612
| 822.4005
| 0.073116
| -434.840291
| -434.834274
| -434.833329
| -434.870602
| 22.587
|
FC1=CC(=N)NN=N1
|
N=c1cc(F)nn[nH]1
| false
|
CC1CCCC(C)C1
|
N=c1ccnn[nH]1
| 114.083
| 22.1954
| -0.57673
| 3
| 2
|
23,904
| 4.55804
| 0.87321
| 0.84996
| 3.3213
| 55.53
| -0.289
| 0.0132
| 0.3022
| 1,340.073
| 0.09051
| -492.943469
| -492.935081
| -492.934137
| -492.978068
| 28.378
|
CCC#CC(F)(F)F
|
CCC#CC(F)(F)F
| true
|
CCCCC(C)(C)C
| 122.089
| 24.122
| 1.9621
| 0
| 0
|
|
125,925
| 3.80116
| 1.34888
| 1.14073
| 4.2142
| 74.16
| -0.2191
| 0.005
| 0.2241
| 1,080.1052
| 0.138599
| -418.003908
| -417.996636
| -417.995691
| -418.035635
| 28.65
|
CC1CC2=CON=C2N1
|
CC1Cc2conc2N1
| false
|
CC1CC2CCCC2C1
|
c1onc2c1CCN2
| 124.143
| 33.2917
| 1.0311
| 3
| 1
|
27,528
| 4.35111
| 0.98128
| 0.85435
| 1.8554
| 80.65
| -0.2115
| 0.0166
| 0.2282
| 1,366.2099
| 0.148626
| -401.955554
| -401.947236
| -401.946292
| -401.98903
| 30.906
|
CC1=CC(=CO1)C1CN1
|
Cc1cc(C2CN2)co1
| false
|
CC1CCC(C2CC2)C1
|
c1cc(C2CN2)co1
| 123.155
| 34.1887
| 1.23232
| 2
| 1
|
122,876
| 3.27286
| 0.73738
| 0.70899
| 2.418
| 79.41
| -0.2629
| 0.0552
| 0.3181
| 1,732.7512
| 0.202051
| -462.55694
| -462.545497
| -462.544552
| -462.594367
| 41.202
|
CC(C)(O)COCCO
|
CC(C)(O)COCCO
| true
|
CCCCCC(C)(C)C
| 134.175
| 34.2026
| -0.2338
| 3
| 2
|
|
86,266
| 1.76451
| 1.65351
| 1.14489
| 5.7906
| 79.62
| -0.2414
| 0.0298
| 0.2713
| 1,185.6964
| 0.171003
| -399.322888
| -399.31285
| -399.311906
| -399.357447
| 37.13
|
CC1CC(N)C1(N)C#N
|
CC1CC(N)C1(N)C#N
| true
|
CCC1(C)C(C)CC1C
|
C1CCC1
| 125.175
| 34.2878
| -0.42542
| 3
| 2
|
112,586
| 3.14577
| 0.91928
| 0.8388
| 1.1424
| 85.32
| -0.2542
| 0.0332
| 0.2875
| 1,483.7963
| 0.179809
| -387.050601
| -387.04054
| -387.039596
| -387.085549
| 37.897
|
CCC1CC(O)(C1)C#C
|
C#CC1(O)CC(CC)C1
| false
|
CCC1CC(C)(CC)C1
|
C1CCC1
| 124.183
| 36.7978
| 1.1707
| 1
| 1
|
32,295
| 3.13071
| 1.44889
| 1.01476
| 4.0317
| 79.61
| -0.1979
| -0.0411
| 0.1568
| 1,132.8049
| 0.125453
| -437.936283
| -437.928239
| -437.927295
| -437.969146
| 29.933
|
CNC1=CC=COC1=O
|
CNc1cccoc1=O
| false
|
CCC1CCCCC1C
|
O=c1cccco1
| 125.127
| 34.5247
| 0.6815
| 3
| 1
|
34,117
| 3.6875
| 1.48301
| 1.397
| 0.3511
| 71.34
| -0.2432
| 0.0123
| 0.2554
| 941.4222
| 0.112489
| -420.532771
| -420.526157
| -420.525213
| -420.563616
| 27.142
|
C#CC12CC3OC1C3O2
|
C#CC12CC3OC1C3O2
| true
|
CCC12CC3CC1C3C2
|
C1C2OC3C1OC23
| 122.123
| 29.715
| -0.0717
| 2
| 0
|
3,182
| 4.29399
| 2.38117
| 1.9189
| 0.9863
| 67.74
| -0.2185
| 0.0929
| 0.3114
| 748.7238
| 0.159426
| -289.794194
| -289.786894
| -289.78595
| -289.825221
| 28.063
|
CC1(CC1)N1CC1
|
CC1(N2CC2)CC1
| false
|
CC1(C2CC2)CC1
|
C1CC1N1CC1
| 97.161
| 29.212
| 0.8545
| 1
| 0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.