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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
115,554
| 2.62509
| 1.14801
| 1.0924
| 4.6913
| 73.19
| -0.2764
| 0.0066
| 0.283
| 1,225.7481
| 0.145175
| -439.06658
| -439.056927
| -439.055982
| -439.10172
| 33.86
|
COC1COC1(C)C#N
|
COC1COC1(C)C#N
| true
|
CCC1CCC1(C)CC
|
C1COC1
| 127.143
| 30.767
| 0.31388
| 3
| 0
|
9,542
| 3.36985
| 1.58913
| 1.39569
| 3.3277
| 63.68
| -0.2488
| 0.0588
| 0.3076
| 955.2006
| 0.151929
| -422.051701
| -422.042859
| -422.041915
| -422.085057
| 32.271
|
CC1(CO)OCC1O
|
CC1(CO)OCC1O
| true
|
CCC1(C)CCC1C
|
C1COC1
| 118.132
| 27.4496
| -0.8715
| 3
| 2
|
118,997
| 2.65594
| 0.99789
| 0.92906
| 1.3584
| 88.92
| -0.2384
| 0.0795
| 0.3179
| 1,481.6498
| 0.228591
| -389.515741
| -389.505468
| -389.504524
| -389.551421
| 38.505
|
CCCC1(C)CCCO1
|
CCCC1(C)CCCO1
| true
|
CCCC1(C)CCCC1
|
C1CCOC1
| 128.215
| 38.499
| 2.3556
| 1
| 0
|
4,387
| 3.82535
| 1.95156
| 1.30277
| 6.3928
| 67.53
| -0.2336
| -0.0533
| 0.1802
| 887.4296
| 0.109187
| -378.797983
| -378.791124
| -378.79018
| -378.829245
| 25.285
|
CC1=CC=NC(=O)N1
|
Cc1ccnc(=O)[nH]1
| false
|
CC1CCCC(C)C1
|
O=c1nccc[nH]1
| 110.116
| 29.5947
| 0.07832
| 2
| 1
|
44,695
| 3.32743
| 1.40998
| 1.1717
| 5.6254
| 67.17
| -0.2479
| 0.0035
| 0.2514
| 1,030.5258
| 0.114025
| -453.976944
| -453.969538
| -453.968593
| -454.009699
| 27.605
|
N=C1NC2CC(=O)OC12
|
N=C1NC2CC(=O)OC12
| true
|
CC1CC2CC(C)C2C1
|
N=C1NC2CC(=O)OC12
| 126.115
| 29.1474
| -0.74903
| 3
| 2
|
100,091
| 3.26056
| 0.91989
| 0.86421
| 4.1655
| 78.69
| -0.2328
| 0.0376
| 0.2704
| 1,453.7252
| 0.191698
| -441.533935
| -441.522991
| -441.522047
| -441.569903
| 40.633
|
CCC(C)(O)CC(N)=O
|
CCC(C)(O)CC(N)=O
| true
|
CCC(C)(C)CC(C)C
| 131.175
| 34.7262
| 0.0228
| 2
| 2
|
|
58,510
| 2.5934
| 1.31022
| 1.20146
| 1.1355
| 84.67
| -0.2417
| 0.0691
| 0.3107
| 1,203.9755
| 0.204342
| -388.2669
| -388.257301
| -388.256357
| -388.300554
| 37.812
|
CC(C)C1(O)CC2CC12
|
CC(C)C1(O)CC2CC21
| false
|
CC(C)C1(C)CC2CC21
|
C1CC2CC12
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
76,441
| 2.56669
| 1.1575
| 1.02381
| 3.4487
| 83.48
| -0.2406
| 0.0322
| 0.2729
| 1,308.5205
| 0.191922
| -404.37192
| -404.36119
| -404.360246
| -404.40761
| 38.796
|
CC1C(C)C1(C)NC=O
|
CC1C(C)C1(C)NC=O
| true
|
CCCC1(C)C(C)C1C
|
C1CC1
| 127.187
| 35.9327
| 0.7769
| 1
| 1
|
104,985
| 2.34078
| 1.2665
| 1.09102
| 1.6066
| 87.8
| -0.2574
| 0.0802
| 0.3376
| 1,315.0917
| 0.226241
| -389.48384
| -389.473001
| -389.472057
| -389.51921
| 41.578
|
CCC1(CO1)C(C)(C)C
|
CCC1(C(C)(C)C)CO1
| false
|
CCC1(C(C)(C)C)CC1
|
C1CO1
| 128.215
| 38.429
| 2.2115
| 1
| 0
|
28,425
| 3.02903
| 1.29329
| 0.91751
| 1.4985
| 92.58
| -0.1939
| 0.0146
| 0.2085
| 1,302.9116
| 0.171792
| -366.096298
| -366.087092
| -366.086148
| -366.130523
| 35.041
|
CC1=CC=C(C)C(N)=C1
|
Cc1ccc(C)c(N)c1
| false
|
CC1CCC(C)C(C)C1
|
c1ccccc1
| 121.183
| 40.3284
| 1.88564
| 1
| 1
|
103,452
| 2.5385
| 1.57766
| 1.31553
| 0.8817
| 83.71
| -0.216
| 0.0249
| 0.2409
| 1,091.3083
| 0.182031
| -387.080164
| -387.071293
| -387.070348
| -387.113274
| 34.214
|
COC1(C)C2CC=CC12
|
COC1(C)C2C=CCC21
| false
|
CCC1(C)C2CCCC21
|
C1=CC2CC2C1
| 124.183
| 36.151
| 1.5974
| 1
| 0
|
12,676
| 2.87718
| 2.18973
| 1.42768
| 4.9393
| 64.63
| -0.2434
| 0.0604
| 0.3039
| 898.7835
| 0.142841
| -401.056892
| -401.048754
| -401.047809
| -401.08981
| 28.784
|
CC1COC(=O)N1C
|
CC1COC(=O)N1C
| true
|
CC1CCC(C)C1C
|
O=C1NCCO1
| 115.132
| 28.573
| 0.4569
| 2
| 0
|
55,787
| 4.38997
| 0.93056
| 0.78653
| 3.3527
| 81.95
| -0.2011
| 0.026
| 0.2271
| 1,444.9134
| 0.161258
| -419.269242
| -419.260353
| -419.259408
| -419.303481
| 33.286
|
NC(=O)NC1=CCCC1
|
NC(=O)NC1=CCCC1
| true
|
CC(C)CC1CCCC1
|
C1=CCCC1
| 126.159
| 34.6531
| 0.7225
| 1
| 2
|
38,086
| 2.59027
| 2.31341
| 1.54912
| 0.136
| 83.04
| -0.2253
| 0.0072
| 0.2324
| 901.7616
| 0.163633
| -348.765126
| -348.758876
| -348.757932
| -348.795376
| 27.056
|
C1C2C=CC3C=CC1C23
|
C1=CC2CC3C=CC1C23
| false
|
C1CC2CC3CCC1C23
|
C1=CC2CC3C=CC1C23
| 118.179
| 36.857
| 1.9945
| 0
| 0
|
84,918
| 2.19923
| 1.82276
| 1.28595
| 1.4946
| 83.51
| -0.2439
| 0.0093
| 0.2532
| 1,073.0385
| 0.184802
| -387.082517
| -387.074324
| -387.07338
| -387.114722
| 33.017
|
OC1C=CCCC2CC12
|
OC1C=CCCC2CC12
| true
|
CC1CCCCC2CC12
|
C1=CCC2CC2CC1
| 124.183
| 35.9778
| 1.3334
| 1
| 1
|
97,044
| 4.22523
| 1.0571
| 0.89205
| 1.8407
| 72.6
| -0.2479
| 0.011
| 0.2589
| 1,281.9
| 0.136542
| -455.182957
| -455.174176
| -455.173231
| -455.217448
| 31.158
|
CN=C1CNC(=O)CO1
|
CN=C1CNC(=O)CO1
| true
|
CCC1CCC(C)CC1
|
N=C1CNC(=O)CO1
| 128.131
| 32.3207
| -0.8389
| 3
| 1
|
58,001
| 3.96587
| 0.77578
| 0.72013
| 4.7917
| 78.79
| -0.2461
| -0.0276
| 0.2186
| 1,638.6159
| 0.167815
| -440.300909
| -440.290322
| -440.289378
| -440.33778
| 36.781
|
CC(C)C(=O)COC=N
|
CC(C)C(=O)COC=N
| true
|
CCCCC(C)C(C)C
| 129.159
| 34.5807
| 0.83517
| 3
| 1
|
|
130,630
| 3.2586
| 1.29391
| 0.93154
| 1.5694
| 69.09
| -0.2493
| -0.0801
| 0.1692
| 1,118.5272
| 0.078176
| -468.857899
| -468.850495
| -468.849551
| -468.890362
| 26.511
|
O=C1CC2=C(N1)ON=N2
|
O=C1Cc2nnoc2N1
| false
|
CC1CC2CCCC2C1
|
O=C1Cc2nnoc2N1
| 125.087
| 26.6317
| -0.4358
| 4
| 1
|
58,806
| 3.41423
| 1.02804
| 0.96635
| 2.2418
| 82.21
| -0.2468
| 0.0695
| 0.3163
| 1,356.7554
| 0.193201
| -404.312764
| -404.303031
| -404.302087
| -404.347138
| 36.912
|
CC(O)C12CC(C)C1N2
|
CC1CC2(C(C)O)NC12
| false
|
CC1CC2(C(C)C)CC12
|
C1CC2NC12
| 127.187
| 35.1165
| 0.1176
| 2
| 2
|
42,438
| 4.65273
| 0.73425
| 0.65256
| 4.6561
| 75.01
| -0.2652
| -0.0116
| 0.2536
| 1,642.0785
| 0.13499
| -418.023666
| -418.014346
| -418.013402
| -418.059898
| 31.912
|
O=C(CCC#N)N1CC1
|
N#CCCC(=O)N1CC1
| false
|
CCCCC(C)C1CC1
|
C1CN1
| 124.143
| 31.427
| 0.13238
| 2
| 0
|
72,812
| 2.61572
| 1.59974
| 1.27057
| 2.2066
| 74.68
| -0.2372
| -0.0269
| 0.2103
| 1,055.5809
| 0.158755
| -423.044534
| -423.036324
| -423.03538
| -423.077416
| 31.653
|
CC12CCC1C(=O)CO2
|
CC12CCC1C(=O)CO2
| true
|
CC1CCC2(C)CCC12
|
O=C1COC2CCC12
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
49,398
| 2.63197
| 2.05918
| 1.42595
| 6.0505
| 65.25
| -0.2485
| -0.0439
| 0.2046
| 882.4237
| 0.099916
| -436.628443
| -436.621388
| -436.620444
| -436.660431
| 26.325
|
O=CC1C2C3C2C(=O)N13
|
O=CC1C2C3C(=O)N1C32
| false
|
CCC1C2C(C)C3C1C23
|
O=C1C2C3CN1C32
| 123.111
| 27.466
| -0.9757
| 2
| 0
|
128,418
| 4.32628
| 0.87202
| 0.79012
| 14.8116
| 80.16
| -0.1697
| -0.0217
| 0.148
| 1,438.1093
| 0.124301
| -471.161129
| -471.152152
| -471.151208
| -471.196623
| 30.96
|
C[NH2+]CC1=N[N-]C(=O)O1
|
C[NH2+]Cc1n[n-]c(=O)o1
| false
|
CCCC1CCC(C)C1
|
O=c1[n-]nco1
| 129.119
| 27.6464
| -2.3148
| 3
| 1
|
113,965
| 5.35937
| 0.66799
| 0.64278
| 2.0972
| 72.75
| -0.265
| 0.0736
| 0.3386
| 1,733.221
| 0.157528
| -460.106851
| -460.097429
| -460.096484
| -460.142681
| 33.394
|
OCC1OC1CC1CO1
|
OCC1OC1CC1CO1
| true
|
CCC1CC1CC1CC1
|
C1OC1CC1CO1
| 130.143
| 30.1038
| -0.465
| 3
| 1
|
38,404
| 4.22305
| 1.31151
| 1.2046
| 2.6384
| 75.08
| -0.2312
| 0.0792
| 0.3103
| 1,051.7212
| 0.148456
| -401.852463
| -401.845365
| -401.84442
| -401.883954
| 28.697
|
C1C2NC2C11CC2OC12
|
C1C2NC2C12CC1OC12
| false
|
C1C2CC3(CC4CC43)C12
|
C1C2NC2C12CC1OC12
| 123.155
| 31.0397
| -0.112
| 2
| 1
|
108,854
| 2.06614
| 1.25971
| 0.84292
| 1.5043
| 89.03
| -0.223
| 0.0348
| 0.2578
| 1,451.1877
| 0.204922
| -388.309037
| -388.298894
| -388.29795
| -388.344071
| 37.799
|
CC1CC(C)C(CO)=C1
|
CC1C=C(CO)C(C)C1
| false
|
CCC1CC(C)CC1C
|
C1=CCCC1
| 126.199
| 38.1138
| 1.581
| 1
| 1
|
90,323
| 2.5582
| 1.72409
| 1.25388
| 1.9883
| 76.2
| -0.2309
| 0.0225
| 0.2534
| 1,042.054
| 0.160806
| -419.18247
| -419.174301
| -419.173357
| -419.215033
| 31.958
|
CC1NC2=NCC(O)C12
|
CC1NC2=NCC(O)C21
| false
|
CC1CCC2CC(C)C12
|
C1CC2CNC2=N1
| 126.159
| 34.3965
| -0.6327
| 3
| 2
|
106,852
| 2.57747
| 1.31744
| 1.01172
| 4.3577
| 78.19
| -0.2695
| -0.0003
| 0.2692
| 1,220.7378
| 0.146448
| -401.935612
| -401.926768
| -401.925823
| -401.969512
| 32.581
|
CCC12CCC1(O2)C#N
|
CCC12CCC1(C#N)O2
| false
|
CCC12CCC1(CC)C2
|
C1CC2OC12
| 123.155
| 31.685
| 1.22158
| 2
| 0
|
28,513
| 3.14407
| 1.31942
| 0.93143
| 2.5656
| 82.27
| -0.1666
| 0.0185
| 0.1852
| 1,208.4918
| 0.137833
| -418.072267
| -418.06376
| -418.062816
| -418.104605
| 33.679
|
NC1=CC=C(N)C(O)=C1
|
Nc1ccc(N)c(O)c1
| false
|
CC1CCC(C)C(C)C1
|
c1ccccc1
| 124.143
| 36.9316
| 0.5566
| 3
| 3
|
58,021
| 1.90631
| 1.52533
| 0.91224
| 1.887
| 76.5
| -0.269
| 0.0008
| 0.2697
| 1,289.6063
| 0.157629
| -419.265725
| -419.255452
| -419.254508
| -419.301794
| 37.028
|
CC(C)C(C#N)C(N)=O
|
CC(C)C(C#N)C(N)=O
| true
|
CCC(C(C)C)C(C)C
| 126.159
| 33.1354
| 0.26748
| 2
| 1
|
|
69,802
| 2.65721
| 1.92216
| 1.31325
| 3.3762
| 68.4
| -0.2327
| -0.038
| 0.1947
| 945.9387
| 0.124992
| -437.857972
| -437.850705
| -437.849761
| -437.889415
| 29.095
|
OC12CC1C1NC1C2=O
|
O=C1C2NC2C2CC12O
| false
|
CC1C2CC2C2CC12C
|
O=C1C2CC2C2NC12
| 125.127
| 28.7755
| -1.3395
| 3
| 2
|
113,883
| 2.71792
| 1.19374
| 1.02389
| 1.9798
| 77.06
| -0.2207
| -0.0295
| 0.1912
| 1,262.5604
| 0.168826
| -440.256843
| -440.247136
| -440.246191
| -440.291888
| 35.498
|
CC(=O)CN1CC1CO
|
CC(=O)CN1CC1CO
| true
|
CCC1CC1CC(C)C
|
C1CN1
| 129.159
| 33.1278
| -0.7481
| 3
| 1
|
102,403
| 1.99548
| 1.34661
| 1.18175
| 1.3047
| 67.82
| -0.2498
| -0.0489
| 0.201
| 1,176.8718
| 0.155731
| -497.2806
| -497.270105
| -497.26916
| -497.31629
| 36.972
|
COC(CO)(CO)C=O
|
COC(C=O)(CO)CO
| false
|
CCC(CC)(CC)CC
| 134.131
| 29.9756
| -1.4449
| 4
| 2
|
|
17,348
| 4.18522
| 1.2352
| 1.06203
| 1.7292
| 76.34
| -0.2508
| 0.0867
| 0.3374
| 1,184.2698
| 0.175727
| -348.977576
| -348.968736
| -348.967792
| -349.01148
| 32.512
|
CC1CC1C1OC1C
|
CC1CC1C1OC1C
| true
|
CC1CC1C1CC1C
|
C1CC1C1CO1
| 112.172
| 31.606
| 1.4297
| 1
| 0
|
79,144
| 2.65064
| 1.7191
| 1.2717
| 1.533
| 73.89
| -0.2292
| 0.074
| 0.3032
| 1,030.1524
| 0.159886
| -422.991401
| -422.983709
| -422.982765
| -423.023201
| 30.949
|
CC1OC2C3C2C1C3O
|
CC1OC2C3C(O)C1C23
| false
|
CC1CC2C3C(C)C1C23
|
C1OC2C3CC1C32
| 126.155
| 30.8118
| 0.0104
| 2
| 1
|
69,314
| 3.00969
| 1.33885
| 1.26942
| 2.7082
| 79.91
| -0.2309
| 0.0076
| 0.2384
| 1,117.5577
| 0.170359
| -403.138999
| -403.130278
| -403.129334
| -403.171563
| 34.8
|
CC12NC1C(C)(O)C=C2
|
CC1(O)C=CC2(C)NC12
| false
|
CC1(C)CCC2(C)CC12
|
C1=CC2NC2C1
| 125.171
| 35.0925
| 0.0377
| 2
| 2
|
28,549
| 2.32331
| 1.73332
| 1.00503
| 2.2896
| 83.08
| -0.2098
| -0.0309
| 0.1789
| 1,165.3174
| 0.1477
| -402.020179
| -402.011491
| -402.010547
| -402.053224
| 32.395
|
CC1=CC=C(C)N1C=O
|
Cc1ccc(C)n1C=O
| false
|
CCC1C(C)CCC1C
|
c1cc[nH]c1
| 123.155
| 36.0545
| 1.14324
| 2
| 0
|
25,043
| 5.62016
| 1.03656
| 0.87515
| 2.4168
| 85.33
| -0.216
| -0.0574
| 0.1586
| 1,236.363
| 0.101218
| -399.549722
| -399.542173
| -399.541229
| -399.581809
| 28.923
|
N=C1OC=C(C=C1)C#C
|
C#Cc1ccc(=N)oc1
| false
|
CCC1CCC(C)CC1
|
N=c1cccco1
| 119.123
| 32.4977
| 0.74037
| 2
| 1
|
47,119
| 3.30237
| 1.26351
| 0.93358
| 2.8254
| 79.84
| -0.2166
| -0.0328
| 0.1837
| 1,187.708
| 0.113096
| -416.79669
| -416.788635
| -416.787691
| -416.829476
| 30.396
|
N=C1NC(=CCO1)C#C
|
C#CC1=CCOC(=N)N1
| false
|
CCC1CCCC(C)C1
|
N=C1NC=CCO1
| 122.127
| 33.7304
| 0.05807
| 2
| 2
|
105,715
| 2.35923
| 1.41422
| 1.16391
| 3.2749
| 81.45
| -0.2378
| -0.0065
| 0.2313
| 1,162.4423
| 0.159729
| -382.087215
| -382.078225
| -382.07728
| -382.120943
| 33.486
|
CCC1(NCC=C1)C#N
|
CCC1(C#N)C=CCN1
| false
|
CCC1(CC)CCCC1
|
C1=CCNC1
| 122.171
| 35.7777
| 0.81818
| 2
| 1
|
38,252
| 3.20872
| 1.78059
| 1.45813
| 1.134
| 74.11
| -0.2468
| 0.0906
| 0.3373
| 940.1728
| 0.162639
| -423.002937
| -422.996302
| -422.995358
| -423.033834
| 27.616
|
C1C2CC11OCOC1C2
|
C1OC2CC3CC2(C3)O1
| false
|
C1CC2CC3CC2(C1)C3
|
C1OC2CC3CC2(C3)O1
| 126.155
| 30.897
| 0.9118
| 2
| 0
|
73,528
| 2.44043
| 2.05394
| 1.33495
| 0.7843
| 88.49
| -0.2186
| -0.0001
| 0.2185
| 1,021.6704
| 0.184216
| -349.898079
| -349.890585
| -349.889641
| -349.929269
| 31.709
|
CC12CCC=C3CC1C23
|
CC12CCC=C3CC1C32
| false
|
CC12CCCC3CC1C32
|
C1=C2CC3C(CC1)C23
| 120.195
| 37.021
| 2.3626
| 0
| 0
|
60,066
| 2.90869
| 1.01095
| 0.96342
| 2.3653
| 81.51
| -0.2467
| 0.051
| 0.2978
| 1,391.7457
| 0.204464
| -425.420139
| -425.410163
| -425.409219
| -425.454883
| 38.402
|
CC(O)CC1(O)CCC1
|
CC(O)CC1(O)CCC1
| true
|
CC(C)CC1(C)CCC1
|
C1CCC1
| 130.187
| 35.0986
| 0.6723
| 2
| 2
|
46,425
| 3.85977
| 0.8911
| 0.77306
| 5.2887
| 67.53
| -0.2561
| -0.0055
| 0.2506
| 1,400.2043
| 0.112093
| -453.953265
| -453.944589
| -453.943644
| -453.98794
| 29.903
|
O=C1NCC1OCC#N
|
N#CCOC1CNC1=O
| false
|
CCCCC1CCC1C
|
O=C1CCN1
| 126.115
| 28.3627
| -0.97502
| 3
| 1
|
77,043
| 3.20447
| 1.03148
| 0.84163
| 2.4063
| 79.56
| -0.2601
| 0.0245
| 0.2846
| 1,368.8799
| 0.145804
| -401.919158
| -401.90985
| -401.908906
| -401.953772
| 33.966
|
CC1C(CC#C)OC1=N
|
C#CCC1OC(=N)C1C
| false
|
CCCC1CC(C)C1C
|
N=C1CCO1
| 123.155
| 35.2137
| 1.02187
| 2
| 1
|
105,369
| 3.0656
| 0.97201
| 0.87593
| 1.7618
| 82.48
| -0.2384
| 0.0807
| 0.3191
| 1,448.3508
| 0.192766
| -404.296918
| -404.287236
| -404.286292
| -404.332124
| 35.825
|
CCC1(CN2CC2)CO1
|
CCC1(CN2CC2)CO1
| true
|
CCC1(CC2CC2)CC1
|
C1OC1CN1CC1
| 127.187
| 35.414
| 0.481
| 2
| 0
|
105,316
| 2.35355
| 1.55717
| 1.16093
| 1.5883
| 81.02
| -0.2413
| 0.028
| 0.2692
| 1,135.6557
| 0.156899
| -385.812548
| -385.803648
| -385.802704
| -385.845806
| 34.345
|
CCC1(OC2CC12)C#C
|
C#CC1(CC)OC2CC21
| false
|
CCC1(CC)CC2CC21
|
C1OC2CC12
| 122.167
| 34.835
| 1.1871
| 1
| 0
|
12,848
| 2.99339
| 2.45334
| 1.79508
| 2.3964
| 65.21
| -0.247
| 0.0038
| 0.2508
| 778.3266
| 0.131389
| -383.728636
| -383.721927
| -383.720983
| -383.759203
| 26.453
|
OC12COC1CC=C2
|
OC12C=CCC1OC2
| false
|
CC12CCCC1CC2
|
C1=CC2COC2C1
| 112.128
| 28.4468
| 0.0762
| 2
| 1
|
71,577
| 3.03185
| 1.46077
| 1.45994
| 1.3143
| 81.91
| -0.2509
| 0.0803
| 0.3312
| 1,038.0854
| 0.183645
| -387.06805
| -387.060332
| -387.059388
| -387.099422
| 32.628
|
CC12CC3C1CC3(O)C2
|
CC12CC3C1CC3(O)C2
| true
|
CC12CC3C1CC3(C)C2
|
C1C2CC3C1CC23
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
129,855
| 5.36094
| 1.24981
| 1.01624
| 3.8944
| 75.85
| -0.1793
| 0.0248
| 0.2041
| 1,094.9056
| 0.117113
| -413.01241
| -413.005159
| -413.004215
| -413.043658
| 28.551
|
NC1=CC2=C(N1)C=NN2
|
Nc1cc2[nH]ncc2[nH]1
| false
|
CC1CC2CCCC2C1
|
c1cc2[nH]ncc2[nH]1
| 122.131
| 34.8568
| 0.4732
| 2
| 3
|
40,616
| 3.74495
| 1.30788
| 1.18279
| 2.9639
| 70.54
| -0.2365
| 0.047
| 0.2835
| 1,061.0068
| 0.135183
| -421.706987
| -421.699699
| -421.698755
| -421.739446
| 28.453
|
C1OC1C1C2C3OC3C12
|
C1OC1C1C2C3OC3C12
| true
|
C1CC1C1C2C3CC3C12
|
C1OC1C1C2C3OC3C12
| 124.139
| 28.871
| 0.0284
| 2
| 0
|
131,091
| 4.90698
| 0.88826
| 0.79736
| 3.5218
| 57.8
| -0.2994
| -0.0902
| 0.2092
| 1,313.9522
| 0.076045
| -505.894145
| -505.886474
| -505.88553
| -505.928348
| 25.55
|
O=COCC1=NON=N1
|
O=COCc1nnon1
| false
|
CCCCC1CCCC1
|
c1nnon1
| 129.075
| 22.946
| -0.8624
| 6
| 0
|
98,200
| 2.74606
| 1.04695
| 0.98569
| 3.4855
| 71.94
| -0.2464
| 0.005
| 0.2514
| 1,326.4489
| 0.168996
| -477.446749
| -477.436079
| -477.435135
| -477.48343
| 38.021
|
COC(=O)C(C)(N)CO
|
COC(=O)C(C)(N)CO
| true
|
CCC(C)C(C)(C)CC
| 133.147
| 31.6942
| -1.1309
| 4
| 2
|
|
116,060
| 3.08877
| 1.11991
| 0.86912
| 3.3828
| 76.71
| -0.2381
| 0.0231
| 0.2611
| 1,326.7541
| 0.172185
| -440.283029
| -440.27406
| -440.273116
| -440.317168
| 33.05
|
OCC1CCN=COC1
|
OCC1CCN=COC1
| true
|
CCC1CCCCCC1
|
C1=NCCCCO1
| 129.159
| 34.5038
| 0.0435
| 3
| 1
|
23,918
| 3.42221
| 1.62002
| 1.44664
| 2.2977
| 47.28
| -0.2883
| 0.0712
| 0.3595
| 866.2175
| 0.09072
| -530.087946
| -530.080345
| -530.079401
| -530.120645
| 26.876
|
CC1OC1C(F)(F)F
|
CC1OC1C(F)(F)F
| true
|
CC1CC1C(C)(C)C
|
C1CO1
| 126.077
| 20.39
| 1.336
| 1
| 0
|
70,116
| 2.47381
| 1.50112
| 1.1418
| 2.9424
| 81.18
| -0.2401
| -0.0246
| 0.2154
| 1,123.7033
| 0.15877
| -385.899655
| -385.891241
| -385.890297
| -385.93301
| 32.123
|
CC12CC1C=CC2C=O
|
CC12CC1C=CC2C=O
| true
|
CCC1CCC2CC12C
|
C1=CC2CC2C1
| 122.167
| 34.908
| 1.3975
| 1
| 0
|
3,570
| 5.39413
| 2.9941
| 2.78965
| 3.0039
| 55.96
| -0.2296
| 0.0639
| 0.2935
| 554.0052
| 0.115414
| -324.485913
| -324.480807
| -324.479863
| -324.51449
| 20.615
|
C1OC2C3NC3C12
|
C1OC2C1C1NC12
| false
|
C1CC2C1C1CC21
|
C1OC2C1C1NC12
| 97.117
| 23.9417
| -0.6446
| 2
| 1
|
122,509
| 4.4069
| 0.53463
| 0.50828
| 1.3755
| 90.63
| -0.2608
| 0.0808
| 0.3417
| 2,258.3108
| 0.227463
| -389.480244
| -389.468992
| -389.468048
| -389.517973
| 40.226
|
CCC1CC1CCCO
|
CCC1CC1CCCO
| true
|
CCCCC1CC1CC
|
C1CC1
| 128.215
| 38.2078
| 1.805
| 1
| 1
|
82,818
| 2.2241
| 1.94694
| 1.44679
| 1.1905
| 81.02
| -0.239
| 0.0773
| 0.3164
| 1,013.9133
| 0.182997
| -387.05506
| -387.046892
| -387.045948
| -387.087164
| 32.991
|
CC1C2CC3CC1(O)C23
|
CC1C2CC3CC1(O)C32
| false
|
CC1C2CC3CC1(C)C32
|
C1C2CC3CC1C23
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
22,993
| 2.64386
| 1.1161
| 0.82463
| 1.0319
| 83.46
| -0.2295
| 0.003
| 0.2325
| 1,425.8243
| 0.180979
| -420.346838
| -420.336854
| -420.33591
| -420.381748
| 36.971
|
CC(C)C1NCC1=NO
|
CC(C)C1NCC1=NO
| true
|
CCC1CCC1C(C)C
|
N=C1CNC1
| 128.175
| 35.8502
| 0.4444
| 3
| 2
|
12,828
| 3.30733
| 2.01593
| 1.58243
| 2.0959
| 67.29
| -0.2374
| 0.0794
| 0.3168
| 860.9429
| 0.154704
| -384.926091
| -384.91883
| -384.917886
| -384.957128
| 28.944
|
OC12CC1OCCC2
|
OC12CCCOC1C2
| false
|
CC12CCCCC1C2
|
C1COC2CC2C1
| 114.144
| 28.5408
| 0.3002
| 2
| 1
|
51,315
| 3.69176
| 1.08821
| 0.86899
| 3.9849
| 79.13
| -0.221
| -0.0055
| 0.2156
| 1,301.5717
| 0.149246
| -439.116694
| -439.108459
| -439.107515
| -439.150098
| 30.724
|
O=CNC1=CCCOC1
|
O=CNC1=CCCOC1
| true
|
CCCC1CCCCC1
|
C1=CCOCC1
| 127.143
| 32.7187
| 0.0366
| 2
| 1
|
75,351
| 3.381
| 1.35837
| 1.06149
| 2.077
| 76.51
| -0.233
| 0.0266
| 0.2596
| 1,152.1144
| 0.161241
| -419.190164
| -419.182056
| -419.181112
| -419.222746
| 31.229
|
CC1=NCC2NC2CO1
|
CC1=NCC2NC2CO1
| true
|
CC1CCC2CC2CC1
|
C1=NCC2NC2CO1
| 126.159
| 34.6397
| -0.2246
| 3
| 1
|
91,425
| 2.44416
| 1.71055
| 1.32482
| 2.7108
| 76.72
| -0.2472
| 0.059
| 0.3062
| 1,042.4461
| 0.185238
| -424.219601
| -424.211755
| -424.210811
| -424.251495
| 32.458
|
OC1CC2CC(C2)C1O
|
OC1CC2CC(C2)C1O
| true
|
CC1CC2CC(C2)C1C
|
C1CC2CC(C1)C2
| 128.171
| 32.8446
| 0.1381
| 2
| 2
|
44,453
| 4.15558
| 1.45436
| 1.32893
| 4.0048
| 74.45
| -0.2471
| 0.0291
| 0.2762
| 978.6698
| 0.138714
| -417.93059
| -417.924088
| -417.923144
| -417.961346
| 27.062
|
N=C1CC23CC(N2)C3O1
|
N=C1CC23CC(N2)C3O1
| true
|
CC1CC2C3CC2(C1)C3
|
N=C1CC23CC(N2)C3O1
| 124.143
| 31.4884
| -0.13313
| 3
| 2
|
57,389
| 2.66573
| 1.31246
| 1.20877
| 1.3553
| 84.99
| -0.248
| 0.0668
| 0.3148
| 1,193.5017
| 0.204299
| -388.270457
| -388.260827
| -388.259883
| -388.30423
| 37.992
|
CC(C)(O)C12CC1CC2
|
CC(C)(O)C12CCC1C2
| false
|
CC(C)(C)C12CCC1C2
|
C1CC2CC12
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
6,255
| 3.99771
| 1.40794
| 1.04123
| 2.1899
| 53.73
| -0.2733
| -0.1022
| 0.1711
| 1,016.0387
| 0.08327
| -451.876831
| -451.869017
| -451.868073
| -451.909586
| 27.006
|
NC(=O)NC(=O)C=O
|
NC(=O)NC(=O)C=O
| true
|
CCC(C)CC(C)C
| 116.076
| 23.7901
| -1.6198
| 3
| 2
|
|
119,605
| 3.83242
| 0.93143
| 0.85239
| 1.1889
| 85.81
| -0.2241
| 0.0862
| 0.3103
| 1,490.3614
| 0.206277
| -388.292225
| -388.283015
| -388.282071
| -388.326435
| 35.233
|
CCCC12CC1CCO2
|
CCCC12CC1CCO2
| true
|
CCCC12CCCC1C2
|
C1CC2CC2O1
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
34,647
| 3.31222
| 1.1794
| 0.91594
| 4.6795
| 85.39
| -0.2568
| -0.0352
| 0.2216
| 1,254.6307
| 0.149543
| -364.841748
| -364.833596
| -364.832652
| -364.874833
| 30.816
|
N#CC1=CCCC=CC1
|
N#CC1=CCCC=CC1
| true
|
CCC1CCCCCC1
|
C1=CCCC=CC1
| 119.167
| 36.687
| 2.17648
| 1
| 0
|
16,628
| 3.03151
| 2.29227
| 1.53162
| 1.8404
| 67.15
| -0.2285
| -0.025
| 0.2035
| 850.0809
| 0.142749
| -363.86551
| -363.858287
| -363.857343
| -363.896918
| 27.635
|
CC1C2CN2CC1=O
|
CC1C(=O)CN2CC12
| false
|
CC1CC2CC2C1C
|
O=C1CC2CN2C1
| 111.144
| 29.532
| -0.1106
| 2
| 0
|
12,393
| 3.00019
| 2.18433
| 1.35017
| 1.9335
| 60.74
| -0.2377
| -0.0328
| 0.2048
| 891.7779
| 0.130192
| -420.890041
| -420.88251
| -420.881565
| -420.922144
| 27.55
|
CC1OCOCC1=O
|
CC1OCOCC1=O
| true
|
CC1CCCCC1C
|
O=C1COCOC1
| 116.116
| 26.373
| -0.0517
| 3
| 0
|
70,444
| 2.94963
| 1.21862
| 1.01411
| 3.172
| 79.35
| -0.225
| 0.0731
| 0.2981
| 1,236.952
| 0.170799
| -403.082658
| -403.0741
| -403.073156
| -403.116082
| 32.646
|
CC12NC1CC2C1CO1
|
CC12NC1CC2C1CO1
| true
|
CC12CC1CC2C1CC1
|
C1OC1C1CC2NC21
| 125.171
| 33.1757
| 0.1356
| 2
| 1
|
117,399
| 6.621
| 0.58654
| 0.54428
| 1.6097
| 81.42
| -0.2456
| 0.0036
| 0.2491
| 2,054.5419
| 0.15751
| -456.398833
| -456.388395
| -456.387451
| -456.43564
| 35.571
|
CCOC(=O)NC=NC
|
CCOC(=O)NC=NC
| true
|
CCCCC(C)CCC
| 130.147
| 34.5737
| 0.3906
| 3
| 1
|
|
44,063
| 3.23861
| 1.70208
| 1.51806
| 3.6918
| 71.04
| -0.25
| 0.0183
| 0.2683
| 904.9442
| 0.12551
| -437.777755
| -437.771321
| -437.770377
| -437.808313
| 26.748
|
N=C1OC23COC2C1C3
|
N=C1OC23COC2C1C3
| true
|
CC1CC23CCC2C1C3
|
N=C1OC23COC2C1C3
| 125.127
| 29.3897
| 0.15137
| 3
| 1
|
22,005
| 4.25887
| 1.02882
| 0.83296
| 2.0585
| 84.45
| -0.191
| -0.0136
| 0.1775
| 1,328.1189
| 0.136272
| -418.010397
| -418.001645
| -418.000701
| -418.044422
| 32.376
|
CC(=NO)C1=CC=CN1
|
CC(=NO)c1ccc[nH]1
| false
|
CCC(C)C1CCCC1
|
c1cc[nH]c1
| 124.143
| 34.7902
| 1.2129
| 2
| 2
|
117,999
| 3.30023
| 0.76896
| 0.65823
| 1.3349
| 88.7
| -0.2629
| 0.0327
| 0.2956
| 1,766.9667
| 0.202086
| -388.262433
| -388.250948
| -388.250004
| -388.29952
| 41.53
|
CCCC(C)C(O)C#C
|
C#CC(O)C(C)CCC
| false
|
CCCC(C)C(C)CC
| 126.199
| 38.9118
| 1.4167
| 1
| 1
|
|
43,491
| 2.24999
| 1.82107
| 1.14099
| 2.6248
| 72.01
| -0.2379
| -0.0437
| 0.1942
| 1,055.8237
| 0.136123
| -421.862814
| -421.855077
| -421.854133
| -421.896078
| 29.104
|
O=C1CC(=O)C2CCC12
|
O=C1CC(=O)C2CCC12
| true
|
CC1CC(C)C2CCC12
|
O=C1CC(=O)C2CCC12
| 124.139
| 30.845
| 0.5545
| 2
| 0
|
110,973
| 2.34124
| 1.23248
| 1.08337
| 1.5057
| 78.75
| -0.2419
| 0.0645
| 0.3064
| 1,261.4461
| 0.181407
| -424.175028
| -424.165619
| -424.164674
| -424.209007
| 36.081
|
CCC1C2CC1(O)C2O
|
CCC1C2CC1(O)C2O
| true
|
CCC1C2CC1(C)C2C
|
C1C2CC1C2
| 128.171
| 32.8446
| 0.1381
| 2
| 2
|
75,879
| 2.29755
| 1.92497
| 1.08201
| 5.5524
| 66.55
| -0.2482
| -0.0682
| 0.18
| 1,022.6555
| 0.101675
| -473.882398
| -473.87489
| -473.873946
| -473.914481
| 28.466
|
OC1C(=O)NC=CC1=O
|
O=C1C=CNC(=O)C1O
| false
|
CC1CCCC(C)C1C
|
O=C1C=CNC(=O)C1
| 127.099
| 28.2965
| -1.4401
| 3
| 2
|
130,987
| 4.29134
| 0.96634
| 0.83792
| 2.2065
| 67.77
| -0.2274
| -0.045
| 0.1824
| 1,303.3348
| 0.112722
| -453.953006
| -453.944897
| -453.943952
| -453.987091
| 28.741
|
O=CCOC1=CC=NN1
|
O=CCOc1ccn[nH]1
| false
|
CCCCC1CCCC1
|
c1cn[nH]c1
| 126.115
| 30.1467
| -0.0126
| 3
| 1
|
91,234
| 3.24181
| 1.24549
| 1.06998
| 2.4675
| 78.67
| -0.2266
| -0.0246
| 0.202
| 1,191.6856
| 0.17173
| -403.157234
| -403.149053
| -403.148109
| -403.190116
| 31.726
|
CC1CC2N(CC2=O)C1
|
CC1CC2C(=O)CN2C1
| false
|
CC1CC2CC(C)C2C1
|
O=C1CN2CCCC12
| 125.171
| 34.149
| 0.2795
| 2
| 0
|
115,900
| 3.2375
| 1.31926
| 1.18069
| 1.1831
| 77.69
| -0.2337
| 0.0855
| 0.3192
| 1,151.371
| 0.183875
| -424.212724
| -424.204551
| -424.203607
| -424.245449
| 31.965
|
CCC1OCC2CC1O2
|
CCC1OCC2CC1O2
| true
|
CCC1CCC2CC1C2
|
C1OCC2CC1O2
| 128.171
| 33.309
| 0.9527
| 2
| 0
|
108,157
| 3.33497
| 1.50547
| 1.26311
| 1.5224
| 82.2
| -0.2118
| -0.0292
| 0.1826
| 1,047.6956
| 0.158703
| -385.774234
| -385.766445
| -385.765501
| -385.806333
| 30.886
|
COC12CC=C3CC1C23
|
COC12CC=C3CC1C32
| false
|
CCC12CCC3CC1C32
|
C1=C2CC3C(C1)C23
| 122.167
| 34.037
| 1.3514
| 1
| 0
|
25,504
| 4.24135
| 1.11925
| 0.88556
| 3.2721
| 82.74
| -0.2244
| -0.0153
| 0.2091
| 1,243.0896
| 0.127374
| -400.845051
| -400.837687
| -400.836743
| -400.877342
| 28.149
|
O=CNC1=CC=CC=C1
|
O=CNc1ccccc1
| false
|
CCCC1CCCCC1
|
c1ccccc1
| 121.139
| 36.1287
| 1.2549
| 1
| 1
|
62,795
| 2.2602
| 1.7898
| 1.55317
| 2.7411
| 74.37
| -0.2282
| -0.0185
| 0.2097
| 985.9269
| 0.158719
| -423.023875
| -423.015588
| -423.014644
| -423.05623
| 32.268
|
CC1(C)C2CC(O2)C1=O
|
CC1(C)C(=O)C2CC1O2
| false
|
CC1C2CC(C2)C1(C)C
|
O=C1CC2CC1O2
| 126.155
| 32.066
| 0.7528
| 2
| 0
|
116,324
| 3.05864
| 1.28852
| 1.0098
| 1.7668
| 78.28
| -0.248
| 0.0834
| 0.3314
| 1,237.3361
| 0.183595
| -424.216713
| -424.208241
| -424.207296
| -424.249849
| 32.752
|
CCC1OCOC2CC12
|
CCC1OCOC2CC12
| true
|
CCC1CCCC2CC12
|
C1OCC2CC2O1
| 128.171
| 33.011
| 1.1578
| 2
| 0
|
87,682
| 3.38962
| 1.04623
| 0.9604
| 1.4854
| 83.45
| -0.2231
| 0.0716
| 0.2948
| 1,343.1562
| 0.191863
| -404.310693
| -404.301012
| -404.300068
| -404.344714
| 37.489
|
CN1CC11CC(C)(O)C1
|
CN1CC12CC(C)(O)C2
| false
|
CC1CC12CC(C)(C)C2
|
C1CC2(C1)CN2
| 127.187
| 35.2188
| 0.2154
| 2
| 1
|
16,029
| 3.31794
| 1.72029
| 1.40217
| 0.8925
| 80.07
| -0.2268
| 0.0405
| 0.2673
| 959.4081
| 0.153228
| -310.61306
| -310.605149
| -310.604205
| -310.644804
| 30.797
|
CC1C2CCC12C#C
|
C#CC12CCC1C2C
| false
|
CCC12CCC1C2C
|
C1CC2CC12
| 106.168
| 33.154
| 1.6657
| 0
| 0
|
16,343
| 3.03879
| 1.9256
| 1.47393
| 1.1442
| 68.18
| -0.2408
| 0.0737
| 0.3145
| 917.0969
| 0.152636
| -384.893394
| -384.885165
| -384.88422
| -384.925916
| 30.628
|
COC12CC1CC2O
|
COC12CC1CC2O
| true
|
CCC12CC1CC2C
|
C1CC2CC12
| 114.144
| 28.4708
| 0.1561
| 2
| 1
|
74,557
| 3.73036
| 1.21762
| 1.17594
| 0.6806
| 72.52
| -0.228
| 0.0192
| 0.2472
| 1,123.9421
| 0.14613
| -439.088449
| -439.079689
| -439.078745
| -439.121477
| 33.067
|
CC1=NC2C(O1)C2(C)O
|
CC1=NC2C(O1)C2(C)O
| true
|
CC1CC2C(C1)C2(C)C
|
C1=NC2CC2O1
| 127.143
| 32.3938
| -0.0632
| 3
| 1
|
106,459
| 2.33465
| 1.76035
| 1.27016
| 1.9667
| 75.73
| -0.2281
| 0.0075
| 0.2356
| 1,053.348
| 0.158801
| -422.982044
| -422.973667
| -422.972723
| -423.014723
| 32.619
|
CC1=CC2CC1(CO)O2
|
CC1=CC2CC1(CO)O2
| true
|
CCC12CC(CC1C)C2
|
C1=CC2CC1O2
| 126.155
| 33.0638
| 0.4663
| 2
| 1
|
97,513
| 2.5775
| 0.93342
| 0.72202
| 1.6821
| 72.62
| -0.2665
| -0.0651
| 0.2014
| 1,506.3524
| 0.109831
| -457.707557
| -457.698115
| -457.697171
| -457.74377
| 31.757
|
OCC#CC(=O)C1CO1
|
O=C(C#CCO)C1CO1
| false
|
CCCCC(C)C1CC1
|
C1CO1
| 126.111
| 29.6088
| -1.05
| 3
| 1
|
120,447
| 4.25917
| 0.73004
| 0.71686
| 1.5604
| 83.67
| -0.2435
| 0.0733
| 0.3168
| 1,723.266
| 0.203006
| -425.417421
| -425.406998
| -425.406053
| -425.453022
| 38.881
|
CCOC1CC(C)(O)C1
|
CCOC1CC(C)(O)C1
| true
|
CCCC1CC(C)(C)C1
|
C1CCC1
| 130.187
| 35.2718
| 0.9363
| 2
| 1
|
79,207
| 2.56317
| 1.65583
| 1.30122
| 1.9021
| 82.23
| -0.2455
| 0.0174
| 0.2629
| 1,037.6775
| 0.14731
| -364.724666
| -364.716714
| -364.715769
| -364.756792
| 31.456
|
CC1C2C3CC1(C#C)N23
|
C#CC12CC3C(C1C)N32
| false
|
CCC12CC3C(C1C)C32
|
C1C2CC3C1N23
| 119.167
| 34.76
| 0.4646
| 1
| 0
|
74,594
| 3.51014
| 1.73105
| 1.38569
| 1.4416
| 80.25
| -0.2199
| 0.0191
| 0.239
| 962.3338
| 0.149499
| -364.756114
| -364.749351
| -364.748407
| -364.78689
| 28.31
|
CC1=CC2C3C2N2C3C12
|
CC1=CC2C3C2N2C1C32
| false
|
CC1CC2C3C2C2C1C32
|
C1=CC2C3C4C1C4N23
| 119.167
| 33.94
| 0.6273
| 1
| 0
|
112,770
| 2.11018
| 1.34299
| 0.98063
| 1.1289
| 84.73
| -0.2478
| 0.0408
| 0.2886
| 1,315.1798
| 0.179949
| -387.052356
| -387.042275
| -387.04133
| -387.087825
| 37.005
|
CCC1OC(C)C1C#C
|
C#CC1C(C)OC1CC
| false
|
CCC1CC(C)C1CC
|
C1COC1
| 124.183
| 36.949
| 1.4331
| 1
| 0
|
11,816
| 3.55558
| 1.72795
| 1.36368
| 2.4812
| 70.48
| -0.2307
| -0.022
| 0.2087
| 949.8577
| 0.141365
| -363.846685
| -363.838761
| -363.837817
| -363.879048
| 29.466
|
CC1NC2(CC2)C1=O
|
CC1NC2(CC2)C1=O
| true
|
CC1CC2(CC2)C1C
|
O=C1CNC12CC2
| 111.144
| 29.5697
| 0.0798
| 2
| 1
|
122,422
| 4.9321
| 0.59768
| 0.57003
| 0.7516
| 91.51
| -0.2478
| 0.0908
| 0.3385
| 2,091.3956
| 0.227543
| -389.483952
| -389.473235
| -389.47229
| -389.520788
| 38.838
|
CCOCC1CC(C)C1
|
CCOCC1CC(C)C1
| true
|
CCCCC1CC(C)C1
|
C1CCC1
| 128.215
| 38.381
| 2.069
| 1
| 0
|
69,622
| 3.60196
| 1.20468
| 1.15126
| 3.8756
| 74.5
| -0.2522
| 0.008
| 0.2602
| 1,108.2395
| 0.12316
| -400.695161
| -400.68733
| -400.686386
| -400.727334
| 30.202
|
CC12OC1C1(CC21)C#N
|
CC12OC1C1(C#N)CC12
| false
|
CCC12CC1C1(C)CC12
|
C1C2C1C1OC21
| 121.139
| 29.431
| 0.68738
| 2
| 0
|
13,796
| 4.07422
| 1.24168
| 1.13142
| 1.6316
| 74.38
| -0.2264
| -0.0236
| 0.2028
| 1,150.0325
| 0.163367
| -365.055954
| -365.046851
| -365.045907
| -365.090018
| 32.538
|
CCN1CC1C(C)=O
|
CCN1CC1C(C)=O
| true
|
CCC1CC1C(C)C
|
C1CN1
| 113.16
| 31.716
| 0.2795
| 2
| 0
|
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