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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100,178
| 2.38247
| 1.34635
| 1.14687
| 3.0794
| 61.64
| -0.2562
| -0.0432
| 0.213
| 1,109.4167
| 0.122181
| -512.1943
| -512.184759
| -512.183815
| -512.228808
| 34.412
|
NC(=O)C(O)(CO)C=O
|
NC(=O)C(O)(C=O)CO
| false
|
CCC(C)(CC)C(C)C
| 133.103
| 27.294
| -2.606
| 4
| 3
|
|
15,459
| 3.82605
| 1.83887
| 1.25166
| 4.1605
| 70.03
| -0.2477
| -0.0467
| 0.201
| 901.6501
| 0.095607
| -361.479503
| -361.472306
| -361.471361
| -361.511031
| 26.483
|
O=C1NCC=C1C#C
|
C#CC1=CCNC1=O
| false
|
CCC1CCCC1C
|
O=C1C=CCN1
| 107.112
| 29.9257
| -0.3242
| 1
| 1
|
114,483
| 3.07564
| 1.28566
| 1.12087
| 1.011
| 83.63
| -0.229
| 0.0313
| 0.2603
| 1,189.7592
| 0.183794
| -387.080829
| -387.072465
| -387.071521
| -387.114648
| 32.004
|
COC1CC2C=CCC12
|
COC1CC2C=CCC21
| false
|
CCC1CC2CCCC12
|
C1=CC2CCC2C1
| 124.183
| 36.151
| 1.5974
| 1
| 0
|
33,573
| 2.17131
| 1.6399
| 1.19212
| 1.1608
| 73.04
| -0.2641
| 0.0034
| 0.2675
| 1,064.9712
| 0.110064
| -420.537219
| -420.528646
| -420.527701
| -420.570801
| 31.558
|
C#CC1(COCO1)C#C
|
C#CC1(C#C)COCO1
| false
|
CCC1(CC)CCCC1
|
C1COCO1
| 122.123
| 32.301
| -0.0041
| 2
| 0
|
1,410
| 8.22326
| 1.39293
| 1.24948
| 4.1242
| 51.87
| -0.2981
| -0.0634
| 0.2347
| 873.592
| 0.088306
| -360.529992
| -360.522703
| -360.521759
| -360.561849
| 24.692
|
OC(CC#N)C=O
|
N#CCC(O)C=O
| false
|
CCCC(C)CC
| 99.089
| 22.3008
| -0.54012
| 3
| 1
|
|
58,894
| 2.92878
| 1.18877
| 1.16402
| 1.2512
| 81.06
| -0.2434
| 0.08
| 0.3234
| 1,220.5803
| 0.195012
| -404.337268
| -404.328226
| -404.327281
| -404.370957
| 34.67
|
CC(C)C12COCC1N2
|
CC(C)C12COCC1N2
| true
|
CC(C)C12CCCC1C2
|
C1OCC2NC12
| 127.187
| 35.3117
| 0.3832
| 2
| 1
|
69,183
| 2.20631
| 1.98699
| 1.27553
| 2.7917
| 67.44
| -0.2439
| -0.0275
| 0.2165
| 975.1186
| 0.11104
| -457.716049
| -457.708316
| -457.707372
| -457.748185
| 29.524
|
OC12CC1C(=O)C21CO1
|
O=C1C2CC2(O)C12CO2
| false
|
CC1C2CC2(C)C12CC2
|
O=C1C2CC2C12CO2
| 126.111
| 26.7468
| -0.9109
| 3
| 1
|
2,013
| 5.36199
| 2.10073
| 2.00897
| 1.7381
| 64.35
| -0.2308
| 0.0933
| 0.3241
| 734.8427
| 0.148106
| -309.658574
| -309.651808
| -309.650863
| -309.689207
| 25.842
|
CCC12CC(C1)O2
|
CCC12CC(C1)O2
| true
|
CCC12CC(C1)C2
|
C1C2CC1O2
| 98.145
| 27.129
| 1.3278
| 1
| 0
|
51,915
| 3.5833
| 0.62647
| 0.55378
| 4.7572
| 71.54
| -0.2545
| -0.031
| 0.2234
| 1,872.3826
| 0.109253
| -453.942466
| -453.932815
| -453.931871
| -453.979576
| 31.584
|
O=CCN=COCC#N
|
N#CCOC=NCC=O
| false
|
CCCCCCCCC
| 126.115
| 30.988
| -0.24622
| 4
| 0
|
|
10,733
| 2.57925
| 1.82489
| 1.38283
| 0.4245
| 70.78
| -0.2421
| 0.0704
| 0.3125
| 1,003.2558
| 0.174441
| -386.113725
| -386.104285
| -386.103341
| -386.147431
| 34.882
|
COC1(CC1)C(C)O
|
COC1(C(C)O)CC1
| false
|
CCC1(C(C)C)CC1
|
C1CC1
| 116.16
| 30.6548
| 0.5462
| 2
| 1
|
7,542
| 4.64606
| 1.02824
| 0.95344
| 1.1573
| 71.8
| -0.2568
| 0.0794
| 0.3362
| 1,287.3797
| 0.174081
| -386.125895
| -386.115996
| -386.115052
| -386.160915
| 34.997
|
CC1OC1(C)CCO
|
CC1OC1(C)CCO
| true
|
CCCC1(C)CC1C
|
C1CO1
| 116.16
| 30.6548
| 0.5462
| 2
| 1
|
45,620
| 3.77242
| 1.07087
| 0.89807
| 3.8506
| 80.47
| -0.206
| 0.004
| 0.21
| 1,300.2843
| 0.148475
| -401.987601
| -401.979444
| -401.978499
| -402.020658
| 31.248
|
O=C1CC=C(N1)C1CC1
|
O=C1CC=C(C2CC2)N1
| false
|
CC1CCC(C2CC2)C1
|
O=C1CC=C(C2CC2)N1
| 123.155
| 33.5667
| 0.8002
| 1
| 1
|
11,691
| 5.49985
| 1.47309
| 1.31231
| 3.4182
| 66.5
| -0.2462
| -0.0087
| 0.2374
| 898.3426
| 0.094787
| -361.418361
| -361.411512
| -361.410568
| -361.449237
| 26.338
|
O=C1NC2(CC12)C#C
|
C#CC12CC1C(=O)N2
| false
|
CCC12CC(C)C1C2
|
O=C1NC2CC12
| 107.112
| 27.8137
| -0.4919
| 1
| 1
|
113,124
| 2.49866
| 1.18954
| 0.89837
| 4.5547
| 72.28
| -0.3263
| -0.0498
| 0.2765
| 1,286.0157
| 0.110557
| -416.802619
| -416.793531
| -416.792587
| -416.836986
| 31.719
|
CCC1OC1(C#N)C#N
|
CCC1OC1(C#N)C#N
| true
|
CCC1CC1(CC)CC
|
C1CO1
| 122.127
| 29.121
| 0.58116
| 3
| 0
|
19,119
| 2.72034
| 1.95764
| 1.38934
| 0.6663
| 78.02
| -0.235
| 0.052
| 0.287
| 958.8127
| 0.152667
| -310.608045
| -310.599971
| -310.599026
| -310.64032
| 31.252
|
C#CC1(CC1)C1CC1
|
C#CC1(C2CC2)CC1
| false
|
CCC1(C2CC2)CC1
|
C1CC1C1CC1
| 106.168
| 33.224
| 1.8098
| 0
| 0
|
69,509
| 2.45427
| 1.63775
| 1.3549
| 0.8024
| 75.32
| -0.2294
| 0.0736
| 0.303
| 1,038.9076
| 0.157391
| -422.976257
| -422.967327
| -422.966383
| -423.009014
| 34.849
|
CC12CC1(O)C1(O)CC21
|
CC12CC1(O)C1(O)CC21
| true
|
CC12CC1C1(C)CC21C
|
C1C2C1C1CC21
| 126.155
| 30.7306
| -0.1079
| 2
| 2
|
11,470
| 5.09512
| 1.11888
| 0.98504
| 1.608
| 78.48
| -0.2368
| 0.0833
| 0.3202
| 1,272.2633
| 0.200513
| -350.22589
| -350.216869
| -350.215925
| -350.259839
| 33.204
|
CCC1COC(C)C1
|
CCC1COC(C)C1
| true
|
CCC1CCC(C)C1
|
C1CCOC1
| 114.188
| 33.812
| 1.8214
| 1
| 0
|
55,112
| 3.58001
| 1.19463
| 1.06308
| 5.4288
| 72.39
| -0.2524
| 0.017
| 0.2693
| 1,152.2877
| 0.148612
| -439.079233
| -439.071234
| -439.07029
| -439.111947
| 30.869
|
[O-]C(=O)C1CC2(C[NH2+]2)C1
|
O=C([O-])C1CC2(C[NH2+]2)C1
| false
|
CC(C)C1CC2(CC2)C1
|
C1CC2(C1)C[NH2+]2
| 127.143
| 27.2544
| -2.5379
| 2
| 1
|
124,353
| 2.84292
| 1.64096
| 1.04712
| 3.1982
| 67.4
| -0.2402
| -0.0517
| 0.1885
| 1,060.0597
| 0.100275
| -466.176615
| -466.168358
| -466.167414
| -466.20996
| 29.317
|
CC(=O)N1N=NNC1=N
|
CC(=O)n1nn[nH]c1=N
| false
|
CC(C)C1CCCC1C
|
N=c1[nH]nn[nH]1
| 127.107
| 26.5279
| -1.25423
| 5
| 2
|
102,971
| 2.30314
| 0.94533
| 0.72182
| 5.064
| 71.52
| -0.2529
| -0.0442
| 0.2086
| 1,542.2289
| 0.144634
| -476.238412
| -476.228068
| -476.227124
| -476.275725
| 34.572
|
COC(CNC=O)C=O
|
COC(C=O)CNC=O
| false
|
CCCCC(CC)CC
| 131.131
| 30.9277
| -1.0537
| 3
| 1
|
|
69,957
| 3.49781
| 1.43814
| 1.24527
| 1.9099
| 73.42
| -0.2432
| 0.0702
| 0.3134
| 1,038.5898
| 0.160596
| -422.998824
| -422.991293
| -422.990349
| -423.030612
| 30.359
|
OC12CC1C1OCC1C2
|
OC12CC3COC3C1C2
| false
|
CC12CC3CCC3C1C2
|
C1OC2C1CC1CC12
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
88,637
| 3.41145
| 1.06743
| 0.97464
| 3.9424
| 75.96
| -0.2726
| 0.0106
| 0.2833
| 1,276.7432
| 0.15904
| -423.045672
| -423.037085
| -423.036141
| -423.07945
| 32.128
|
CC1CC1C1CC(=O)O1
|
CC1CC1C1CC(=O)O1
| true
|
CC1CC(C2CC2C)C1
|
O=C1CC(C2CC2)O1
| 126.155
| 31.768
| 0.9579
| 2
| 0
|
41,396
| 2.58744
| 2.01603
| 1.4028
| 1.5156
| 79.62
| -0.2339
| 0.0139
| 0.2478
| 966.8214
| 0.161507
| -385.873118
| -385.866111
| -385.865167
| -385.90441
| 28.618
|
C1CC23OCC2C=CC13
|
C1=CC2COC23CCC13
| false
|
C1CC2CCC23CCC13
|
C1=CC2COC23CCC13
| 122.167
| 34.037
| 1.3514
| 1
| 0
|
130,959
| 3.41562
| 1.11283
| 0.88881
| 1.7813
| 63.73
| -0.2365
| -0.0476
| 0.1889
| 1,218.455
| 0.101224
| -470.04594
| -470.037865
| -470.03692
| -470.079961
| 28.044
|
O=CCN1C=NNC1=O
|
O=CCn1cn[nH]c1=O
| false
|
CCCC1CCCC1C
|
O=c1[nH]cn[nH]1
| 127.103
| 28.9117
| -1.2297
| 4
| 1
|
96,625
| 3.81698
| 0.88282
| 0.72393
| 2.6825
| 79.21
| -0.245
| -0.0561
| 0.1889
| 1,522.9659
| 0.132335
| -417.996006
| -417.985702
| -417.984758
| -418.032166
| 36.34
|
CN=C(N)C(=O)CC#C
|
C#CCC(=O)C(N)=NC
| false
|
CCCC(C)C(C)CC
| 124.143
| 36.0034
| -0.4342
| 2
| 1
|
|
104,662
| 1.9953
| 1.2455
| 1.11232
| 1.7096
| 81.95
| -0.2438
| 0.0701
| 0.3139
| 1,302.2861
| 0.203301
| -425.406021
| -425.39496
| -425.394016
| -425.44181
| 40.556
|
CCC1(CO)C(C)C1O
|
CCC1(CO)C(C)C1O
| true
|
CCC1(CC)C(C)C1C
|
C1CC1
| 130.187
| 34.9806
| 0.3857
| 2
| 2
|
114,051
| 2.98875
| 1.24443
| 1.0505
| 1.7891
| 71.68
| -0.2304
| 0.0691
| 0.2995
| 1,193.1285
| 0.157582
| -460.111866
| -460.102711
| -460.101767
| -460.145411
| 34.547
|
COC1CC2(O)C(O)C12
|
COC1CC2(O)C(O)C12
| true
|
CCC1CC2(C)C(C)C12
|
C1CC2CC12
| 130.143
| 29.8606
| -0.8731
| 3
| 2
|
116,714
| 4.00573
| 0.91888
| 0.8222
| 1.9798
| 75.96
| -0.2356
| 0.0216
| 0.2572
| 1,422.9606
| 0.146046
| -439.028537
| -439.019613
| -439.018669
| -439.063394
| 31.593
|
COC=NC1CC2OC12
|
COC=NC1CC2OC12
| true
|
CCCCC1CC2CC12
|
C1CC2OC12
| 127.143
| 32.567
| 0.2008
| 3
| 0
|
129,836
| 4.07047
| 0.95801
| 0.8172
| 5.1546
| 72.42
| -0.2198
| 0.0186
| 0.2384
| 1,339.786
| 0.114642
| -413.023215
| -413.014803
| -413.013858
| -413.057176
| 30.379
|
NC1=CC(CC#N)=NN1
|
N#CCc1cc(N)[nH]n1
| false
|
CCCC1CCC(C)C1
|
c1cn[nH]c1
| 122.131
| 32.3171
| 0.05798
| 3
| 2
|
126,567
| 6.37072
| 0.78
| 0.70394
| 2.9899
| 72.43
| -0.2508
| -0.0046
| 0.2462
| 1,585.1781
| 0.135116
| -455.147094
| -455.138383
| -455.137439
| -455.181604
| 31.092
|
CCCC1=NOC(=N)O1
|
CCCc1noc(=N)o1
| false
|
CCCC1CCC(C)C1
|
N=c1ocno1
| 128.131
| 28.6187
| 0.69957
| 4
| 1
|
110,088
| 2.0975
| 1.24565
| 0.96124
| 3.0847
| 70.89
| -0.2693
| -0.0471
| 0.2221
| 1,240.1926
| 0.122778
| -437.884724
| -437.875535
| -437.874591
| -437.919591
| 32.174
|
OCC1C(C=O)C1C#N
|
N#CC1C(C=O)C1CO
| false
|
CCC1C(CC)C1CC
|
C1CC1
| 125.127
| 29.2328
| -0.43662
| 3
| 1
|
54,736
| 4.27864
| 1.15899
| 1.05689
| 3.1771
| 73.05
| -0.2198
| 0.0364
| 0.2562
| 1,150.154
| 0.1363
| -417.955086
| -417.947376
| -417.946432
| -417.98755
| 30.419
|
NC(=O)N1C2C3CC3C12
|
NC(=O)N1C2C3CC3C21
| false
|
CC(C)C1C2C3CC3C12
|
C1C2C1C1NC21
| 124.143
| 30.5954
| -0.2324
| 1
| 1
|
19,378
| 4.15593
| 1.72357
| 1.50061
| 1.606
| 63.87
| -0.2268
| 0.0539
| 0.2807
| 871.4949
| 0.129477
| -383.650441
| -383.643227
| -383.642283
| -383.681912
| 27.685
|
OCC12OC1C1CC21
|
OCC12OC1C1CC12
| false
|
CCC12CC1C1CC12
|
C1C2C1C1OC21
| 112.128
| 26.2868
| -0.234
| 2
| 1
|
8,093
| 2.91437
| 1.98642
| 1.50453
| 3.2171
| 66.01
| -0.2369
| -0.0059
| 0.2311
| 881.3504
| 0.129078
| -383.731839
| -383.724117
| -383.723173
| -383.763584
| 29.243
|
CC12CC(=O)C1C2O
|
CC12CC(=O)C1C2O
| true
|
CC1CC2(C)C(C)C12
|
O=C1CC2CC12
| 112.128
| 27.2278
| -0.0438
| 2
| 1
|
39,948
| 3.01193
| 1.37616
| 1.04532
| 1.536
| 89.42
| -0.2194
| 0.0116
| 0.231
| 1,189.393
| 0.173601
| -365.99452
| -365.986597
| -365.985653
| -366.027241
| 31.53
|
C1NC11C=CCCC=C1
|
C1=CC2(C=CCC1)CN2
| false
|
C1CCCC2(CC1)CC2
|
C1=CC2(C=CCC1)CN2
| 121.183
| 38.2477
| 1.2346
| 1
| 1
|
84,711
| 2.78244
| 1.55606
| 1.13668
| 1.5984
| 82.42
| -0.2417
| 0.0201
| 0.2618
| 1,125.6688
| 0.185391
| -387.108138
| -387.10025
| -387.099306
| -387.140582
| 31.208
|
CC1C=CC2COCC12
|
CC1C=CC2COCC12
| true
|
CC1CCC2CCCC12
|
C1=CC2COCC2C1
| 124.183
| 36.103
| 1.4549
| 1
| 0
|
120,788
| 2.31268
| 0.97967
| 0.78843
| 1.0333
| 88.17
| -0.2261
| 0.0394
| 0.2655
| 1,558.7194
| 0.191897
| -367.146625
| -367.136196
| -367.135252
| -367.182744
| 37.958
|
CCCC1CN1CC#C
|
C#CCN1CC1CCC
| false
|
CCCC1CC1CCC
|
C1CN1
| 123.199
| 39.102
| 1.1039
| 1
| 0
|
129,115
| 5.027
| 1.34746
| 1.07015
| 3.3047
| 74.7
| -0.2122
| -0.0026
| 0.2096
| 1,051.3791
| 0.116336
| -413.016225
| -413.009167
| -413.008223
| -413.048092
| 26.771
|
N=C1CN2N=CC=C2N1
|
N=C1Cn2nccc2N1
| false
|
CC1CC2CCCC2C1
|
N=C1Cn2nccc2N1
| 122.131
| 33.5764
| 0.28587
| 3
| 2
|
42,712
| 2.58588
| 2.08767
| 1.68533
| 1.4022
| 74.1
| -0.2375
| -0.005
| 0.2325
| 863.1793
| 0.125147
| -400.673809
| -400.667091
| -400.666147
| -400.704686
| 27.288
|
O=C1C2C=CC11CCN21
|
O=C1C2C=CC13CCN23
| false
|
CC1C2CCC13CCC23
|
O=C1C2C=CC13CCN23
| 121.139
| 31.989
| -0.048
| 2
| 0
|
62,109
| 3.36456
| 0.72643
| 0.65299
| 3.9676
| 85.01
| -0.2358
| -0.012
| 0.2238
| 1,756.5022
| 0.191851
| -404.326589
| -404.316334
| -404.31539
| -404.363129
| 36.712
|
CC(CCC=O)N1CC1
|
CC(CCC=O)N1CC1
| true
|
CCCCC(C)C1CC1
|
C1CN1
| 127.187
| 36.333
| 0.6696
| 2
| 0
|
46,386
| 3.79009
| 0.89359
| 0.76815
| 2.5777
| 80.35
| -0.2394
| -0.0233
| 0.2161
| 1,495.9939
| 0.170632
| -403.126357
| -403.117441
| -403.116496
| -403.161009
| 33.036
|
O=C1CNC1CC1CC1
|
O=C1CNC1CC1CC1
| true
|
CC1CCC1CC1CC1
|
O=C1CNC1CC1CC1
| 125.171
| 34.1387
| 0.3274
| 2
| 1
|
103,092
| 2.30387
| 1.29277
| 1.04278
| 3.0633
| 73.18
| -0.2706
| 0.0134
| 0.284
| 1,210.7316
| 0.14529
| -439.083299
| -439.073314
| -439.07237
| -439.118176
| 35.767
|
CC1C(C#N)C1(O)CO
|
CC1C(C#N)C1(O)CO
| true
|
CCC1C(C)C1(C)CC
|
C1CC1
| 127.143
| 30.3026
| -0.50072
| 3
| 2
|
67,277
| 3.15049
| 1.917
| 1.78164
| 0.2619
| 77.77
| -0.1948
| 0.0672
| 0.2619
| 878.5551
| 0.161728
| -381.964639
| -381.958088
| -381.957144
| -381.995041
| 27.913
|
CC12C3CN1C1CN3C21
|
CC12C3CN1C1CN3C12
| false
|
CC12C3CC1C1CC3C12
|
C1C2C3C4C(CN24)N13
| 122.171
| 33.181
| -0.4907
| 2
| 0
|
45,855
| 2.51375
| 1.7415
| 1.16584
| 3.7535
| 73.6
| -0.2455
| -0.0279
| 0.2176
| 1,049.1075
| 0.135874
| -421.832919
| -421.82509
| -421.824146
| -421.865968
| 29.609
|
O=C1CC=CCC11CO1
|
O=C1CC=CCC12CO2
| false
|
CC1CCCCC12CC2
|
O=C1CC=CCC12CO2
| 124.139
| 32.064
| 0.6745
| 2
| 0
|
100,355
| 1.85625
| 1.16388
| 0.8624
| 3.3486
| 82.69
| -0.2402
| -0.0173
| 0.2229
| 1,469.9238
| 0.201471
| -425.443738
| -425.432334
| -425.43139
| -425.480646
| 40.982
|
CCC(O)(CC)CC=O
|
CCC(O)(CC)CC=O
| true
|
CCCC(C)(CC)CC
| 130.187
| 36.2128
| 1.1265
| 2
| 1
|
|
66,796
| 3.46158
| 2.01122
| 2.0044
| 0.3462
| 73.19
| -0.197
| 0.029
| 0.2261
| 800.8738
| 0.13813
| -380.726366
| -380.720423
| -380.719479
| -380.756302
| 25.187
|
CC12C3C4C5C(C1N35)N24
|
CC12C3C4C5C(C1N53)N42
| false
|
CC12C3C4C5C3C1C5C42
|
C12C3C4C5C(C1N35)N24
| 120.155
| 31.023
| -0.7399
| 2
| 0
|
83,902
| 2.57932
| 1.41444
| 1.20474
| 1.7616
| 86.22
| -0.2245
| 0.0451
| 0.2696
| 1,140.9135
| 0.170561
| -365.961364
| -365.95239
| -365.951446
| -365.994831
| 34.185
|
CN1C2CCCC12C#C
|
C#CC12CCCC1N2C
| false
|
CCC12CCCC1C2C
|
C1CC2NC2C1
| 121.183
| 36.966
| 0.8563
| 1
| 0
|
16,251
| 2.83466
| 2.14454
| 1.47872
| 1.551
| 70.43
| -0.2355
| 0.0639
| 0.2994
| 904.9348
| 0.167494
| -365.046519
| -365.038946
| -365.038002
| -365.078876
| 29.575
|
OC1CCCC11CN1
|
OC1CCCC12CN2
| false
|
CC1CCCC12CC2
|
C1CCC2(C1)CN2
| 113.16
| 30.5915
| -0.1268
| 2
| 2
|
91,104
| 3.2082
| 1.81461
| 1.40784
| 2.7532
| 71.58
| -0.2483
| -0.0273
| 0.221
| 922.1821
| 0.139213
| -417.960505
| -417.953928
| -417.952984
| -417.99118
| 27.117
|
OC1CC2C3CN=C1N23
|
OC1CC2C3CN=C1N32
| false
|
CC1CC2C3CCC1C32
|
C1CC2C3CN=C1N23
| 124.143
| 32.3408
| -0.7841
| 3
| 1
|
21,741
| 3.94896
| 2.01581
| 1.33456
| 4.0905
| 62.06
| -0.2223
| -0.0828
| 0.1395
| 802.9995
| 0.060723
| -413.47313
| -413.466964
| -413.46602
| -413.503687
| 22.218
|
O1C=CC2=C1ON=N2
|
c1cc2nnoc2o1
| false
|
C1CC2CCCC2C1
|
c1cc2nnoc2o1
| 110.072
| 24.07
| 0.8158
| 4
| 0
|
125,351
| 3.40155
| 1.78841
| 1.18077
| 3.3254
| 66.36
| -0.2422
| -0.0668
| 0.1754
| 952.8362
| 0.090437
| -448.889095
| -448.882358
| -448.881413
| -448.920343
| 25.016
|
CC1=CN=C2ON=NN12
|
Cc1cnc2onnn12
| false
|
CC1CCC2CCCC12
|
c1cn2nnoc2n1
| 124.103
| 27.785
| 0.02572
| 5
| 0
|
108,028
| 3.9539
| 1.40476
| 1.28588
| 3.0242
| 73.67
| -0.222
| 0.0637
| 0.2857
| 1,013.5703
| 0.149131
| -401.881001
| -401.873799
| -401.872854
| -401.91266
| 28.811
|
OCC12CC3C4C1C2N34
|
OCC12CC3C4C1C2N34
| true
|
CCC12CC3C4C3C1C42
|
C1C2C3C2N2C1C32
| 123.155
| 30.8288
| -0.5664
| 2
| 1
|
56,611
| 2.02801
| 1.38728
| 0.86837
| 2.4715
| 76.01
| -0.2705
| -0.0538
| 0.2168
| 1,276.8505
| 0.120444
| -400.733914
| -400.723919
| -400.722974
| -400.769859
| 34.441
|
CC(C#N)C(C=O)C#C
|
C#CC(C=O)C(C)C#N
| false
|
CCC(C)C(CC)CC
| 121.139
| 33.164
| 0.59438
| 2
| 0
|
|
131,490
| 3.96701
| 1.22814
| 1.06104
| 2.9066
| 67.66
| -0.2418
| -0.0353
| 0.2065
| 1,099.9242
| 0.114795
| -450.093541
| -450.086329
| -450.085385
| -450.125652
| 27.288
|
OC1CC1C1=NNN=N1
|
OC1CC1c1nn[nH]n1
| false
|
CC1CC1C1CCCC1
|
C1CC1c1nn[nH]n1
| 126.119
| 27.5425
| -0.9521
| 4
| 2
|
55,992
| 3.65152
| 0.98319
| 0.82662
| 2.5873
| 67.29
| -0.2609
| 0.0153
| 0.2762
| 1,340.4888
| 0.125057
| -471.236411
| -471.22762
| -471.226676
| -471.271376
| 31.573
|
NC(=O)NC1COC1=N
|
N=C1OCC1NC(N)=O
| false
|
CC(C)CC1CCC1C
|
N=C1CCO1
| 129.119
| 30.1858
| -0.96923
| 3
| 3
|
56,645
| 2.90769
| 1.11467
| 0.94759
| 1.1625
| 84.84
| -0.2608
| 0.0302
| 0.291
| 1,330.4526
| 0.17902
| -387.043356
| -387.0328
| -387.031856
| -387.07841
| 39.377
|
CC1CC1(C)C(O)C#C
|
C#CC(O)C1(C)CC1C
| false
|
CCC(C)C1(C)CC1C
|
C1CC1
| 124.183
| 36.7278
| 1.0266
| 1
| 1
|
14,500
| 3.80645
| 2.02538
| 1.55479
| 1.978
| 67.76
| -0.242
| 0.0259
| 0.2679
| 817.4227
| 0.118318
| -362.547047
| -362.539933
| -362.538989
| -362.577917
| 27.977
|
OC1(C#C)C2CC1N2
|
C#CC1(O)C2CC1N2
| false
|
CCC1(C)C2CC1C2
|
C1C2CC1N2
| 109.128
| 29.1115
| -0.9052
| 2
| 2
|
27,230
| 3.44191
| 1.62068
| 1.11114
| 2.9532
| 79.38
| -0.1801
| -0.008
| 0.1721
| 1,037.1358
| 0.127989
| -396.97032
| -396.963229
| -396.962285
| -397.001626
| 28.019
|
NC1=C2CC=CN2C=N1
|
Nc1ncn2c1CC=C2
| false
|
CC1CCC2CCCC12
|
C1=Cn2cncc2C1
| 121.143
| 35.6734
| 0.4921
| 3
| 1
|
38,034
| 3.61373
| 1.59028
| 1.27061
| 3.7244
| 75.5
| -0.2287
| 0.0214
| 0.2501
| 999.9747
| 0.151433
| -401.953024
| -401.946426
| -401.945482
| -401.983848
| 27.201
|
C1C2N=C3OCCC3C12
|
C1CC2C(=NC3CC32)O1
| false
|
C1CC2CC3CC3C2C1
|
C1CC2C(=NC3CC32)O1
| 123.155
| 33.389
| 0.8235
| 2
| 0
|
24,538
| 3.85961
| 1.69301
| 1.1768
| 2.074
| 86.21
| -0.1908
| -0.0598
| 0.131
| 977.1792
| 0.11605
| -383.538305
| -383.532148
| -383.531204
| -383.568568
| 25.545
|
O1C=CC=C2C=CC=C12
|
c1coc2cccc-2c1
| false
|
C1CCC2CCCC2C1
|
c1coc2cccc-2c1
| 118.135
| 35.33
| 2.3844
| 1
| 0
|
17,110
| 4.58821
| 1.50501
| 1.43045
| 1.5022
| 74.56
| -0.2347
| 0.0947
| 0.3295
| 980.308
| 0.178852
| -348.989908
| -348.982635
| -348.981691
| -349.021345
| 28.895
|
CCC1OC2CC1C2
|
CCC1OC2CC1C2
| true
|
CCC1CC2CC1C2
|
C1OC2CC1C2
| 112.172
| 31.676
| 1.5738
| 1
| 0
|
100,029
| 2.40888
| 1.10532
| 0.96113
| 1.4027
| 88.94
| -0.261
| 0.0713
| 0.3323
| 1,403.8986
| 0.226731
| -389.476293
| -389.465161
| -389.464217
| -389.512406
| 41.838
|
CC1CC1C(C)(C)CO
|
CC1CC1C(C)(C)CO
| true
|
CCC(C)(C)C1CC1C
|
C1CC1
| 128.215
| 38.1378
| 1.6609
| 1
| 1
|
107,820
| 3.20958
| 1.4227
| 1.24032
| 1.722
| 80.52
| -0.2241
| 0.0812
| 0.3054
| 1,101.9319
| 0.183922
| -387.06502
| -387.057148
| -387.056204
| -387.097176
| 31.708
|
CCC12CC3C(OC1)C23
|
CCC12COC3C(C1)C32
| false
|
CCC12CCC3C(C1)C32
|
C1OC2C3CC1C32
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
64,318
| 2.53967
| 1.43592
| 1.17796
| 2.2085
| 82.62
| -0.2399
| 0.0193
| 0.2592
| 1,163.1441
| 0.194768
| -404.362531
| -404.353364
| -404.35242
| -404.396139
| 35.364
|
CC1(C)CCN=COC1
|
CC1(C)CCN=COC1
| true
|
CC1(C)CCCCCC1
|
C1=NCCCCO1
| 127.187
| 37.709
| 1.4612
| 2
| 0
|
108,258
| 2.46083
| 1.39231
| 1.34933
| 1.9343
| 78.39
| -0.2369
| 0.0662
| 0.3031
| 1,128.5259
| 0.180507
| -424.19064
| -424.181208
| -424.180264
| -424.224856
| 35.006
|
COC12CCC1(C)OC2
|
COC12CCC1(C)OC2
| true
|
CCC12CCC1(C)CC2
|
C1CC2OCC12
| 128.171
| 33.331
| 0.9543
| 2
| 0
|
64,550
| 4.37833
| 1.10754
| 1.07503
| 2.8228
| 67.15
| -0.2618
| -0.0616
| 0.2003
| 1,106.6313
| 0.098971
| -473.787375
| -473.779626
| -473.778681
| -473.81983
| 28.944
|
OC1(C=O)C2OC(=N)C12
|
N=C1OC2C1C2(O)C=O
| false
|
CCC1(C)C2CC(C)C21
|
N=C1OC2CC12
| 127.099
| 27.1035
| -1.07773
| 4
| 2
|
64,080
| 3.40734
| 1.2104
| 1.0925
| 4.2395
| 75.17
| -0.2409
| -0.0398
| 0.2011
| 1,155.4884
| 0.147663
| -439.130807
| -439.122012
| -439.121068
| -439.163978
| 33.46
|
CC1(O)CNC(=O)C=C1
|
CC1(O)C=CC(=O)NC1
| false
|
CC1CCC(C)(C)CC1
|
O=C1C=CCCN1
| 127.143
| 32.7735
| -0.5766
| 2
| 2
|
42,749
| 2.82269
| 1.62246
| 1.33715
| 5.3892
| 69.16
| -0.271
| -0.0334
| 0.2375
| 941.2343
| 0.089918
| -415.582767
| -415.575825
| -415.574881
| -415.614192
| 26.521
|
O=C1C2NC1(C=C2)C#N
|
N#CC12C=CC(N1)C2=O
| false
|
CCC12CCC(C1)C2C
|
O=C1C2C=CC1N2
| 120.111
| 29.4147
| -0.64052
| 3
| 1
|
112,199
| 2.48764
| 1.33047
| 0.97148
| 5.2435
| 73.04
| -0.2597
| -0.0011
| 0.2586
| 1,243.0393
| 0.147206
| -439.085004
| -439.076307
| -439.075363
| -439.118691
| 31.867
|
CCC1OC(=O)C11CN1
|
CCC1OC(=O)C12CN2
| false
|
CCC1CC(C)C12CC2
|
O=C1OCC12CN2
| 127.143
| 30.9047
| -0.3362
| 3
| 1
|
6,593
| 6.09886
| 1.35453
| 1.3538
| 1.9095
| 73.17
| -0.2368
| 0.019
| 0.2558
| 960.7854
| 0.128257
| -346.510242
| -346.502673
| -346.501729
| -346.541593
| 29.445
|
CC12CC(C1)(O2)C#C
|
C#CC12CC(C)(C1)O2
| false
|
CCC12CC(C)(C1)C2
|
C1C2CC1O2
| 108.14
| 30.288
| 0.9411
| 1
| 0
|
38,799
| 3.1469
| 2.168
| 1.80624
| 0.714
| 68.74
| -0.2401
| 0.0648
| 0.3049
| 803.0009
| 0.139661
| -421.765901
| -421.760401
| -421.759457
| -421.795451
| 24.314
|
C1C2OC3C2C2OC1C32
|
C1C2OC3C2C2OC1C32
| true
|
C1C2CC3C2C2CC1C32
|
C1C2OC3C2C2OC1C32
| 124.139
| 28.919
| 0.1709
| 2
| 0
|
131,682
| 2.28183
| 1.49668
| 0.90895
| 5.4614
| 70.25
| -0.26
| -0.028
| 0.232
| 1,180.0111
| 0.102658
| -432.893315
| -432.885149
| -432.884204
| -432.927187
| 28.755
|
OCC1=CNN=C1C#N
|
N#Cc1n[nH]cc1CO
| false
|
CCC1CCCC1CC
|
c1cn[nH]c1
| 123.115
| 29.2255
| -0.22632
| 3
| 2
|
35,861
| 2.22261
| 1.70892
| 1.19257
| 2.3746
| 72.73
| -0.2591
| 0.0302
| 0.2893
| 1,065.9998
| 0.134998
| -421.766628
| -421.758417
| -421.757473
| -421.799954
| 30.953
|
C#CC1OCCC11CO1
|
C#CC1OCCC12CO2
| false
|
CCC1CCCC12CC2
|
C1CC2(CO1)CO2
| 124.139
| 31.873
| 0.1775
| 2
| 0
|
35,116
| 3.21387
| 1.42382
| 1.10861
| 5.362
| 73.84
| -0.2709
| -0.0039
| 0.267
| 1,072.7022
| 0.125847
| -400.75469
| -400.747273
| -400.746329
| -400.786925
| 28.158
|
N#CC1C=CCC2OC12
|
N#CC1C=CCC2OC12
| true
|
CCC1CCCC2CC12
|
C1=CCC2OC2C1
| 121.139
| 31.521
| 0.85348
| 2
| 0
|
70,765
| 3.96757
| 1.30926
| 1.11462
| 1.9063
| 80.71
| -0.2361
| 0.0324
| 0.2686
| 1,104.3587
| 0.133697
| -384.568951
| -384.560981
| -384.560036
| -384.601029
| 31.444
|
CC12CC3(C#C)C1OC23
|
C#CC12CC3(C)C1OC32
| false
|
CCC12CC3(C)C1CC32
|
C1C2C3OC2C13
| 120.151
| 32.651
| 0.797
| 1
| 0
|
76,448
| 2.99808
| 0.97309
| 0.91186
| 3.9028
| 72.46
| -0.2308
| -0.0173
| 0.2135
| 1,359.3906
| 0.155213
| -460.15023
| -460.13992
| -460.138976
| -460.186133
| 36.686
|
CC1C(O)C1(O)CC=O
|
CC1C(O)C1(O)CC=O
| true
|
CCCC1(C)C(C)C1C
|
C1CC1
| 130.143
| 30.8016
| -0.6829
| 3
| 2
|
83,156
| 2.74705
| 1.43144
| 1.21099
| 3.195
| 80.07
| -0.247
| 0.0316
| 0.2787
| 1,117.7995
| 0.172808
| -403.157884
| -403.149669
| -403.148724
| -403.190822
| 31.955
|
CC1C2CCC(=N)OC12
|
CC1C2CCC(=N)OC12
| true
|
CC1CCC2C(C)C2C1
|
N=C1CCC2CC2O1
| 125.171
| 34.4877
| 1.40857
| 2
| 1
|
70,789
| 2.92459
| 1.66472
| 1.4199
| 1.5086
| 82.21
| -0.2342
| 0.095
| 0.3292
| 1,029.0311
| 0.182759
| -387.066077
| -387.058156
| -387.057212
| -387.097715
| 32.695
|
CC12CC3(C)C(CC13)O2
|
CC12CC3(C)C(CC13)O2
| true
|
CC12CC3CC1C3(C)C2
|
C1C2OC3CC2C13
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
34,125
| 3.49469
| 1.47163
| 1.3829
| 4.744
| 76.43
| -0.2566
| 0.013
| 0.2696
| 973.1428
| 0.13946
| -380.84025
| -380.833714
| -380.83277
| -380.871054
| 27.019
|
N#CC12CC3CC1C3N2
|
N#CC12CC3CC1C3N2
| true
|
CCC12CC3CC1C3C2
|
C1C2CC3C1NC23
| 120.155
| 31.4817
| 0.26038
| 2
| 1
|
16,462
| 3.10167
| 2.75337
| 1.79877
| 1.5931
| 74.76
| -0.2267
| 0.0926
| 0.3193
| 798.2364
| 0.167768
| -327.875043
| -327.868488
| -327.867544
| -327.905189
| 27.209
|
CC12CCN3C1CC23
|
CC12CCN3C1CC32
| false
|
CC12CCC3C1CC32
|
C1CN2C3CC2C13
| 109.172
| 31.623
| 0.8529
| 1
| 0
|
123,189
| 9.80325
| 0.37928
| 0.37098
| 0.8702
| 97.15
| -0.2571
| 0.0593
| 0.3164
| 2,947.757
| 0.226434
| -352.340037
| -352.328347
| -352.327402
| -352.378132
| 41.46
|
CCCCCCCC#C
|
C#CCCCCCCC
| false
|
CCCCCCCCC
| 124.227
| 42.209
| 2.9801
| 0
| 0
|
|
21,678
| 5.66415
| 1.63415
| 1.27028
| 6.1574
| 60.44
| -0.2415
| -0.079
| 0.1625
| 869.4695
| 0.084663
| -414.665735
| -414.659191
| -414.658246
| -414.696384
| 24.704
|
NC1=NOC(=O)C=C1
|
Nc1ccc(=O)on1
| false
|
CC1CCC(C)CC1
|
O=c1cccno1
| 112.088
| 27.1854
| -0.383
| 4
| 1
|
86,003
| 2.14878
| 1.33722
| 1.16855
| 2.2595
| 76.56
| -0.2277
| -0.0337
| 0.194
| 1,199.6945
| 0.167631
| -440.269635
| -440.259635
| -440.258691
| -440.304479
| 36.41
|
CC1N(C)CC1(O)C=O
|
CC1N(C)CC1(O)C=O
| true
|
CCC1(C)CC(C)C1C
|
C1CNC1
| 129.159
| 33.1058
| -0.7497
| 3
| 1
|
122,301
| 4.79545
| 0.73371
| 0.70411
| 0.7761
| 87.29
| -0.2398
| 0.092
| 0.3318
| 1,738.822
| 0.204819
| -388.258692
| -388.248971
| -388.248027
| -388.29419
| 36.069
|
CCCOC12CC1CC2
|
CCCOC12CCC1C2
| false
|
CCCCC12CCC1C2
|
C1CC2CC12
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
51,641
| 3.62413
| 1.11065
| 1.069
| 2.9162
| 73.37
| -0.2527
| 0.0222
| 0.2749
| 1,195.5777
| 0.148548
| -439.075319
| -439.067358
| -439.066414
| -439.108578
| 29.93
|
N=COC1CC2CC2O1
|
N=COC1CC2CC2O1
| true
|
CCCC1CC2CC2C1
|
C1CC2CC2O1
| 127.143
| 31.2537
| 0.74497
| 3
| 1
|
106,993
| 2.69207
| 1.35298
| 1.10305
| 3.2155
| 73.35
| -0.2359
| 0.0097
| 0.2456
| 1,159.6066
| 0.146718
| -439.070825
| -439.061676
| -439.060732
| -439.105144
| 32.903
|
CN1C2CC2(CO)C1=O
|
CN1C(=O)C2(CO)CC12
| false
|
CCC12CC1C(C)C2C
|
O=C1NC2CC12
| 127.143
| 30.6938
| -0.7906
| 2
| 1
|
115,680
| 2.45628
| 1.23066
| 1.02456
| 5.4199
| 75.32
| -0.2551
| 0.0178
| 0.2728
| 1,260.2185
| 0.172085
| -440.305164
| -440.296266
| -440.295322
| -440.33908
| 33.217
|
CCC1[NH2+]CC1C([O-])=O
|
CCC1[NH2+]CC1C(=O)[O-]
| false
|
CCC1CCC1C(C)C
|
C1C[NH2+]C1
| 129.159
| 29.3684
| -2.2919
| 2
| 1
|
27,167
| 2.91708
| 1.45087
| 1.0263
| 1.8351
| 75.52
| -0.1946
| 0.0192
| 0.2137
| 1,137.0575
| 0.137985
| -417.996807
| -417.988655
| -417.987711
| -418.030418
| 30.554
|
NC1=C(OC=C1)C1CN1
|
Nc1ccoc1C1CN1
| false
|
CC1CCCC1C1CC1
|
c1coc(C2CN2)c1
| 124.143
| 33.8641
| 0.5061
| 3
| 2
|
69,313
| 2.88762
| 1.32884
| 1.26329
| 1.5493
| 87.49
| -0.2263
| 0.0187
| 0.245
| 1,165.2484
| 0.193572
| -367.208661
| -367.19953
| -367.198586
| -367.241512
| 36.382
|
CC12NC1C(C)(C)C=C2
|
CC1(C)C=CC2(C)NC12
| false
|
CC1(C)CCC2(C)CC12
|
C1=CC2NC2C1
| 123.199
| 38.2497
| 1.3129
| 1
| 1
|
33,644
| 3.20726
| 1.50196
| 1.40606
| 4.3163
| 78.38
| -0.247
| -0.0158
| 0.2312
| 966.8251
| 0.12694
| -363.601674
| -363.595045
| -363.594101
| -363.632597
| 26.92
|
N#CC12C3CC1C=CC23
|
N#CC12C3C=CC1C2C3
| false
|
CCC12C3CCC1C2C3
|
C1=CC2C3CC1C23
| 117.151
| 32.273
| 1.33208
| 1
| 0
|
100,021
| 2.45183
| 1.22352
| 1.14972
| 1.7587
| 80.91
| -0.258
| 0.0776
| 0.3356
| 1,259.2393
| 0.2027
| -425.42034
| -425.409816
| -425.408872
| -425.45513
| 40.141
|
CCC(C)(O)C1(C)CO1
|
CCC(C)(O)C1(C)CO1
| true
|
CCC(C)(C)C1(C)CC1
|
C1CO1
| 130.187
| 35.2718
| 0.9363
| 2
| 1
|
25,298
| 4.5469
| 1.09167
| 0.88031
| 5.4165
| 71.52
| -0.2476
| -0.1017
| 0.1459
| 1,202.2971
| 0.09011
| -452.799239
| -452.791706
| -452.790762
| -452.832151
| 26.483
|
O=CC(=O)C1=NC=CN1
|
O=CC(=O)c1ncc[nH]1
| false
|
CCC(C)C1CCCC1
|
c1c[nH]cn1
| 124.099
| 28.9822
| -0.2087
| 3
| 1
|
101,994
| 3.29337
| 0.7139
| 0.60414
| 2.4682
| 86.16
| -0.2469
| -0.0457
| 0.2012
| 1,735.756
| 0.108546
| -420.569232
| -420.559254
| -420.558309
| -420.60525
| 34.364
|
OCC(C=O)C#CC#C
|
C#CC#CC(C=O)CO
| false
|
CCCCC(CC)CC
| 122.123
| 33.2488
| -0.5696
| 2
| 1
|
|
43,488
| 2.36252
| 1.98926
| 1.20136
| 3.5302
| 66.44
| -0.2502
| -0.0191
| 0.2311
| 985.3128
| 0.114975
| -453.966442
| -453.959408
| -453.958464
| -453.998302
| 26.712
|
N=C1OC(=O)C2NCC12
|
N=C1OC(=O)C2NCC12
| true
|
CC1CC(C)C2CCC12
|
N=C1OC(=O)C2NCC12
| 126.115
| 29.0994
| -0.89153
| 4
| 2
|
95,131
| 2.49221
| 1.55514
| 1.14842
| 4.7199
| 72.36
| -0.2396
| -0.0312
| 0.2085
| 1,089.596
| 0.147375
| -439.06825
| -439.059845
| -439.058901
| -439.101386
| 31.547
|
OC1CCN2CC12C=O
|
O=CC12CN1CCC2O
| false
|
CCC12CC1CCC2C
|
C1CC2CN2C1
| 127.143
| 30.9918
| -0.9957
| 3
| 1
|
66,689
| 2.55797
| 1.98812
| 1.62347
| 1.1165
| 74.43
| -0.2129
| 0.0697
| 0.2826
| 913.5091
| 0.148095
| -401.857013
| -401.849674
| -401.84873
| -401.888264
| 29.818
|
CC12C3N4C1CC4C23O
|
CC12C3CC4N3C1C42O
| false
|
CC12C3CC4C3C1C42C
|
C1C2C3C4C1N2C34
| 123.155
| 30.8768
| -0.4239
| 2
| 1
|
118,731
| 3.00091
| 0.93335
| 0.83097
| 1.5159
| 76.84
| -0.2603
| 0.0281
| 0.2883
| 1,446.0493
| 0.169394
| -440.289412
| -440.279729
| -440.278785
| -440.324331
| 35.748
|
CC1(CCO)CC(=N)O1
|
CC1(CCO)CC(=N)O1
| true
|
CCCC1(C)CC(C)C1
|
N=C1CCO1
| 129.159
| 33.5365
| 0.52507
| 3
| 2
|
105,209
| 1.9804
| 1.48103
| 1.09087
| 2.4094
| 80.4
| -0.2336
| -0.0112
| 0.2225
| 1,242.3133
| 0.178723
| -424.230545
| -424.219975
| -424.219031
| -424.266124
| 37.922
|
COC1(CC1C)C(C)=O
|
COC1(C(C)=O)CC1C
| false
|
CCC1(C(C)C)CC1C
|
C1CC1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
936
| 5.90331
| 2.75259
| 1.89923
| 1.565
| 61.2
| -0.2443
| -0.0361
| 0.2082
| 651.2143
| 0.103946
| -303.560907
| -303.554892
| -303.553948
| -303.591796
| 21.333
|
CC1=NC=CC=N1
|
Cc1ncccn1
| false
|
CC1CCCCC1
|
c1cncnc1
| 94.117
| 26.769
| 0.78502
| 2
| 0
|
12,000
| 3.30379
| 2.00995
| 1.77155
| 1.1429
| 72.34
| -0.2328
| 0.0128
| 0.2455
| 838.8866
| 0.153685
| -347.800444
| -347.79292
| -347.791976
| -347.831525
| 30.055
|
CC1(O)C=CC2CC12
|
CC1(O)C=CC2CC21
| false
|
CC1(C)CCC2CC21
|
C1=CC2CC2C1
| 110.156
| 31.3608
| 0.9433
| 1
| 1
|
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