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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
7,841
| 3.72517
| 1.07196
| 0.97313
| 1.7368
| 71.43
| -0.2507
| 0.0652
| 0.316
| 1,282.8523
| 0.174413
| -386.126042
| -386.116477
| -386.115533
| -386.160958
| 34.474
|
CC(O)CC1OC1C
|
CC(O)CC1OC1C
| true
|
CC(C)CC1CC1C
|
C1CO1
| 116.16
| 30.6328
| 0.5446
| 2
| 1
|
107,527
| 1.99578
| 1.60603
| 1.09226
| 1.7528
| 81.28
| -0.2501
| 0.0472
| 0.2973
| 1,169.5809
| 0.158045
| -385.821637
| -385.812595
| -385.811651
| -385.855577
| 34.261
|
OCC12CC1CC2C#C
|
C#CC1CC2CC12CO
| false
|
CCC1CC2CC12CC
|
C1CC2CC12
| 122.167
| 34.5658
| 0.6381
| 1
| 1
|
93,794
| 2.84199
| 1.24876
| 0.90948
| 3.69
| 83.87
| -0.2313
| 0.0348
| 0.2661
| 1,335.9378
| 0.195487
| -404.407918
| -404.398551
| -404.397607
| -404.44197
| 35.094
|
CC1CCN(C)C(=O)C1
|
CC1CCN(C)C(=O)C1
| true
|
CC1CCC(C)C(C)C1
|
O=C1CCCCN1
| 127.187
| 36.035
| 0.8747
| 1
| 0
|
46,486
| 4.23733
| 1.22298
| 1.04171
| 3.5167
| 76.21
| -0.2516
| -0.0462
| 0.2054
| 1,123.6944
| 0.125407
| -437.87998
| -437.872588
| -437.871644
| -437.911996
| 28.481
|
N=C1OCC2(CO2)C=C1
|
N=C1C=CC2(CO1)CO2
| false
|
CC1CCC2(CC1)CC2
|
N=C1C=CC2(CO1)CO2
| 125.127
| 31.5017
| 0.31907
| 3
| 1
|
53,784
| 3.13332
| 1.12308
| 0.96427
| 4.7767
| 58.29
| -0.275
| -0.1331
| 0.1419
| 1,163.8912
| 0.063181
| -488.722037
| -488.713029
| -488.712084
| -488.757386
| 29.848
|
NC(=O)C(=O)C(=O)C#N
|
N#CC(=O)C(=O)C(N)=O
| false
|
CCC(C)C(C)C(C)C
| 126.071
| 24.8214
| -1.86652
| 4
| 1
|
|
53,449
| 4.3202
| 0.80255
| 0.71305
| 1.4482
| 85.21
| -0.211
| 0.0488
| 0.2598
| 1,624.8936
| 0.171882
| -403.116871
| -403.107586
| -403.106642
| -403.152337
| 33.729
|
CC#CC1COCCN1
|
CC#CC1COCCN1
| true
|
CCCC1CCCCC1
|
C1COCCN1
| 125.171
| 36.0597
| -0.0019
| 2
| 1
|
86,534
| 3.12617
| 1.09203
| 0.84897
| 3.4597
| 68.62
| -0.2449
| -0.0716
| 0.1734
| 1,296.5481
| 0.122481
| -475.029347
| -475.020261
| -475.019317
| -475.064334
| 31.351
|
OC1CN(C1)C(=O)C=O
|
O=CC(=O)N1CC(O)C1
| false
|
CCC(C)C1CC(C)C1
|
C1CNC1
| 129.115
| 28.6508
| -1.6116
| 3
| 1
|
33,611
| 5.17601
| 1.307
| 1.29087
| 4.5472
| 74.17
| -0.2454
| 0.0087
| 0.2542
| 974.6554
| 0.115032
| -379.587412
| -379.58122
| -379.580276
| -379.617978
| 25.056
|
N#CC12C3C1N1CC3C21
|
N#CC12C3C4CN(C41)C32
| false
|
CCC12C3C4CC3C1C42
|
C1C2C3C4C2N1C34
| 118.139
| 29.308
| -0.17762
| 2
| 0
|
41,814
| 2.26466
| 1.98341
| 1.48598
| 2.0116
| 76.69
| -0.2497
| 0.0736
| 0.3232
| 988.5683
| 0.186691
| -424.240873
| -424.233478
| -424.232534
| -424.27315
| 29.872
|
C1CC2CC1COCO2
|
C1OCC2CCC(C2)O1
| false
|
C1CCC2CCC(C1)C2
|
C1OCC2CCC(C2)O1
| 128.171
| 33.033
| 1.1594
| 2
| 0
|
51,899
| 5.56072
| 0.71876
| 0.6595
| 5.6009
| 76.42
| -0.238
| -0.0132
| 0.2248
| 1,663.3627
| 0.14678
| -439.113385
| -439.104404
| -439.103459
| -439.149365
| 31.237
|
O=CCN=C1CCCO1
|
O=CCN=C1CCCO1
| true
|
CCCCC1CCCC1
|
N=C1CCCO1
| 127.143
| 33.552
| 0.3942
| 3
| 0
|
109,085
| 4.22233
| 1.15435
| 1.01314
| 1.4634
| 76.69
| -0.2112
| 0.0596
| 0.2708
| 1,220.3178
| 0.161323
| -419.212819
| -419.204612
| -419.203668
| -419.245988
| 30.863
|
COC1=NC2CCC2N1
|
COC1=NC2CCC2N1
| true
|
CCC1CC2CCC2C1
|
C1=NC2CCC2N1
| 126.159
| 34.3897
| 0.123
| 3
| 1
|
21,297
| 7.19453
| 1.27869
| 1.10069
| 1.7701
| 64.83
| -0.2432
| 0.0047
| 0.2479
| 1,059.8731
| 0.118305
| -399.798014
| -399.790212
| -399.789267
| -399.83042
| 27.48
|
COC1=NOC(C)=C1
|
COc1cc(C)on1
| false
|
CCC1CCC(C)C1
|
c1cnoc1
| 113.116
| 27.792
| 0.99162
| 3
| 0
|
92,308
| 2.36056
| 1.68459
| 1.1423
| 3.0429
| 79.35
| -0.2115
| -0.0163
| 0.1951
| 1,123.2189
| 0.171935
| -403.15363
| -403.145321
| -403.144377
| -403.18671
| 31.616
|
CN1CC2CCC(=O)C12
|
CN1CC2CCC(=O)C21
| false
|
CC1CCC2CC(C)C12
|
O=C1CCC2CNC12
| 125.171
| 34.149
| 0.2795
| 2
| 0
|
84,353
| 2.13724
| 1.67903
| 1.38786
| 2.254
| 74.24
| -0.2522
| -0.0098
| 0.2424
| 1,015.4427
| 0.135384
| -421.793164
| -421.784679
| -421.783735
| -421.826033
| 32.88
|
OC1C=CC(C#C)C1O
|
C#CC1C=CC(O)C1O
| false
|
CCC1CCC(C)C1C
|
C1=CCCC1
| 124.139
| 33.4766
| -0.4726
| 2
| 2
|
74,706
| 3.00663
| 1.49207
| 1.18673
| 0.3392
| 90.31
| -0.2032
| -0.0226
| 0.1806
| 1,128.4835
| 0.185424
| -349.960943
| -349.95321
| -349.952266
| -349.992677
| 31.779
|
CC1=CC2CC(C2)C=C1
|
CC1=CC2CC(C=C1)C2
| false
|
CC1CCC2CC(C1)C2
|
C1=CC2CC(C=C1)C2
| 120.195
| 39.111
| 2.5287
| 0
| 0
|
85,289
| 2.44321
| 1.66644
| 1.21302
| 4.3832
| 77.06
| -0.252
| 0.0316
| 0.2836
| 1,088.7065
| 0.159307
| -419.21276
| -419.204222
| -419.203278
| -419.245649
| 32.666
|
CC1OC(=N)N2CC12C
|
CC1OC(=N)N2CC12C
| true
|
CC1CC(C)C2(C)CC12
|
N=C1OCC2CN12
| 126.159
| 33.3847
| 0.41417
| 2
| 1
|
42,461
| 7.73162
| 0.59539
| 0.55843
| 2.346
| 81.44
| -0.2517
| -0.0228
| 0.2288
| 1,887.3709
| 0.130804
| -384.640455
| -384.630044
| -384.6291
| -384.679958
| 36.028
|
O=C(CCC#C)CC#C
|
C#CCCC(=O)CC#C
| false
|
CCCCC(C)CCC
| 120.151
| 36.524
| 0.9922
| 1
| 0
|
|
3,490
| 3.81637
| 3.55354
| 3.55294
| 0.0041
| 65.65
| -0.2602
| 0.0952
| 0.3554
| 562.2173
| 0.153086
| -272.599303
| -272.594418
| -272.593474
| -272.627483
| 21.364
|
C1C2C3CC1CC23
|
C1C2CC3C1C3C2
| false
|
C1C2CC3C1C3C2
|
C1C2CC3C1C3C2
| 94.157
| 27.811
| 1.6623
| 0
| 0
|
23,365
| 1.93801
| 1.70301
| 0.96928
| 5.8361
| 75.47
| -0.1766
| -0.0389
| 0.1376
| 1,170.3807
| 0.12335
| -471.137692
| -471.12881
| -471.127866
| -471.171407
| 32.963
|
NC(=[NH2+])C(=N[O-])C1CO1
|
NC(=[NH2+])C(=N[O-])C1CO1
| true
|
CCC(C(C)C)C1CC1
|
C1CO1
| 129.119
| 31.6618
| -2.5597
| 3
| 2
|
18,747
| 3.05473
| 2.21822
| 1.56139
| 4.0561
| 64.65
| -0.235
| -0.0173
| 0.2177
| 832.0043
| 0.129919
| -383.725076
| -383.717799
| -383.716855
| -383.757132
| 27.479
|
OC1CC2CC(=O)C12
|
O=C1CC2CC(O)C12
| false
|
CC1CC2CC(C)C12
|
O=C1CC2CCC12
| 112.128
| 27.2278
| -0.0438
| 2
| 1
|
94,132
| 1.95417
| 1.6033
| 1.26961
| 5.1456
| 70.1
| -0.3083
| -0.0471
| 0.2611
| 1,068.437
| 0.111345
| -416.800764
| -416.791968
| -416.791024
| -416.834803
| 30.892
|
CC1COC1(C#N)C#N
|
CC1COC1(C#N)C#N
| true
|
CCC1(CC)CCC1C
|
C1COC1
| 122.127
| 29.073
| 0.43866
| 3
| 0
|
57,815
| 3.17715
| 0.65582
| 0.57091
| 3.8386
| 86.96
| -0.2588
| 0.0198
| 0.2786
| 1,972.4416
| 0.168313
| -403.120758
| -403.109843
| -403.108899
| -403.160599
| 37.195
|
CC(C)C#CCOC=N
|
CC(C)C#CCOC=N
| true
|
CCCCCCC(C)C
| 125.171
| 37.3497
| 1.26947
| 2
| 1
|
|
66,294
| 1.90731
| 1.78201
| 1.39411
| 1.4549
| 72.26
| -0.2301
| -0.057
| 0.1731
| 1,039.2442
| 0.146858
| -439.11511
| -439.106168
| -439.105224
| -439.148903
| 32.571
|
CC1(CNCC1=O)C=O
|
CC1(C=O)CNCC1=O
| false
|
CCC1(C)CCCC1C
|
O=C1CCNC1
| 127.143
| 32.0477
| -0.6361
| 3
| 1
|
42,199
| 2.9806
| 1.44276
| 1.07375
| 5.0293
| 69.71
| -0.2696
| -0.0927
| 0.177
| 1,069.5639
| 0.09985
| -436.65472
| -436.646895
| -436.645951
| -436.687762
| 28.231
|
O=C(C#N)C12CC1CO2
|
N#CC(=O)C12CC1CO2
| false
|
CCC(C)C12CCC1C2
|
C1OC2CC12
| 123.111
| 27.41
| -0.13202
| 3
| 0
|
130,354
| 3.46372
| 1.09742
| 0.8352
| 3.9005
| 77.78
| -0.1858
| 0.0064
| 0.1922
| 1,299.3572
| 0.114826
| -446.309551
| -446.301069
| -446.300124
| -446.342827
| 31.105
|
NC=NC1=C(N)NN=N1
|
NC=Nc1nn[nH]c1N
| false
|
CCCC1CCCC1C
|
c1c[nH]nn1
| 126.123
| 33.1345
| -0.9946
| 4
| 3
|
123,749
| 4.9384
| 1.056
| 1.00879
| 0.6334
| 78.77
| -0.2532
| -0.0009
| 0.2523
| 1,225.3611
| 0.151111
| -398.127197
| -398.119788
| -398.118843
| -398.160057
| 27.857
|
C1CC(C1)N1N=CC=N1
|
c1cnn(C2CCC2)n1
| false
|
C1CCC(C2CCC2)C1
|
c1cnn(C2CCC2)n1
| 123.159
| 32.91
| 1.0031
| 3
| 0
|
93,237
| 2.72631
| 1.36461
| 0.96694
| 3.5537
| 76.42
| -0.2324
| 0.0279
| 0.2603
| 1,244.9049
| 0.17128
| -440.335096
| -440.32597
| -440.325026
| -440.368894
| 34.227
|
CC1CNC(=O)C(C)O1
|
CC1CNC(=O)C(C)O1
| true
|
CC1CCC(C)C(C)C1
|
O=C1COCCN1
| 129.159
| 33.0187
| -0.0902
| 2
| 1
|
99,356
| 6.18505
| 0.63725
| 0.60522
| 5.2865
| 70.85
| -0.2711
| 0.031
| 0.3021
| 1,777.6531
| 0.134938
| -455.201939
| -455.191737
| -455.190792
| -455.238853
| 33.877
|
COC(=O)NCCC#N
|
COC(=O)NCCC#N
| true
|
CCCCCC(C)CC
| 128.131
| 30.6377
| 0.25608
| 3
| 1
|
|
79,601
| 2.93628
| 1.54771
| 1.20747
| 5.0259
| 65.76
| -0.253
| -0.0358
| 0.2172
| 1,003.0529
| 0.110829
| -457.696524
| -457.688811
| -457.687867
| -457.728936
| 28.883
|
OC1C2C3OC3(C=O)C12
|
O=CC12OC1C1C(O)C12
| false
|
CCC12CC1C1C(C)C12
|
C1C2C1C1OC21
| 126.111
| 26.6548
| -1.0566
| 3
| 1
|
54,499
| 2.60064
| 1.57827
| 1.16047
| 4.7401
| 67.06
| -0.2509
| -0.0319
| 0.219
| 1,041.768
| 0.1123
| -453.945248
| -453.937177
| -453.936233
| -453.97826
| 29.982
|
NC(=O)C12CN1CC2=O
|
NC(=O)C12CN1CC2=O
| true
|
CC(C)C12CC1CC2C
|
O=C1CN2CC12
| 126.115
| 28.5054
| -1.8912
| 3
| 1
|
48,920
| 3.27641
| 1.50508
| 1.30497
| 3.8357
| 66.36
| -0.2518
| -0.0407
| 0.2111
| 967.6859
| 0.112051
| -457.692111
| -457.685194
| -457.68425
| -457.72374
| 26.43
|
O=CC12OC3C1COC23
|
O=CC12OC3C1COC32
| false
|
CCC12CC3C1CCC32
|
C1OC2C3OC2C13
| 126.111
| 26.898
| -0.6485
| 3
| 0
|
131,572
| 7.03919
| 0.62048
| 0.59412
| 3.8741
| 77.29
| -0.2439
| -0.0301
| 0.2137
| 1,774.5935
| 0.10048
| -436.638841
| -436.630432
| -436.629488
| -436.673969
| 28.91
|
OCC#CC1=CON=C1
|
OCC#Cc1cnoc1
| false
|
CCCCC1CCCC1
|
c1cnoc1
| 123.111
| 30.4668
| 0.0184
| 3
| 1
|
46,361
| 2.98267
| 1.26039
| 1.07632
| 4.1425
| 71.65
| -0.2407
| -0.0324
| 0.2083
| 1,159.0342
| 0.147583
| -439.044854
| -439.03645
| -439.035506
| -439.079176
| 30.18
|
O=C1CNC1C1COC1
|
O=C1CNC1C1COC1
| true
|
CC1CCC1C1CCC1
|
O=C1CNC1C1COC1
| 127.143
| 31.1067
| -0.8263
| 3
| 1
|
105,145
| 2.46154
| 1.20615
| 0.96695
| 4.308
| 77.41
| -0.2732
| -0.002
| 0.2712
| 1,227.6323
| 0.122395
| -400.709348
| -400.700101
| -400.699157
| -400.743542
| 33.646
|
OCC1(CC1C#N)C#C
|
C#CC1(CO)CC1C#N
| false
|
CCC1CC1(CC)CC
|
C1CC1
| 121.139
| 32.0718
| 0.14178
| 2
| 1
|
36,482
| 4.01588
| 1.02567
| 0.89256
| 1.7468
| 80.03
| -0.2559
| 0.0562
| 0.3121
| 1,308.9582
| 0.159327
| -385.854722
| -385.846383
| -385.845439
| -385.887994
| 32.082
|
C#CCC1CCC2OC12
|
C#CCC1CCC2OC12
| true
|
CCCC1CCC2CC12
|
C1CC2OC2C1
| 122.167
| 34.835
| 1.1871
| 1
| 0
|
61,533
| 3.4987
| 0.91774
| 0.85249
| 2.4066
| 76.55
| -0.2592
| 0.0165
| 0.2757
| 1,393.8469
| 0.15929
| -419.197354
| -419.187989
| -419.187044
| -419.231697
| 35.209
|
NC(CC1(O)CC1)C#N
|
N#CC(N)CC1(O)CC1
| false
|
CCC(C)CC1(C)CC1
|
C1CC1
| 126.159
| 32.3892
| -0.24772
| 3
| 2
|
5,865
| 3.98117
| 0.95626
| 0.93999
| 0.8851
| 84.44
| -0.2564
| 0.058
| 0.3144
| 1,369.7083
| 0.196802
| -313.051121
| -313.040851
| -313.039907
| -313.085993
| 38.23
|
CC(C)(C)CCC#C
|
C#CCCC(C)(C)C
| false
|
CCCCC(C)(C)C
| 110.2
| 37.522
| 2.4459
| 0
| 0
|
|
55,259
| 3.17314
| 1.15669
| 0.95217
| 1.8468
| 74.05
| -0.2369
| -0.0176
| 0.2193
| 1,270.2624
| 0.14623
| -439.134136
| -439.124833
| -439.123888
| -439.169595
| 32.576
|
CC(=O)C1COC(C)=N1
|
CC(=O)C1COC(C)=N1
| true
|
CC1CCC(C(C)C)C1
|
C1=NCCO1
| 127.143
| 33.53
| 0.3926
| 3
| 0
|
113,523
| 2.74153
| 1.19029
| 1.06899
| 5.6947
| 69.48
| -0.2674
| 0.0112
| 0.2787
| 1,182.4852
| 0.135556
| -458.964961
| -458.956418
| -458.955474
| -458.998581
| 31.085
|
OCC1CC11COC1=O
|
O=C1OCC12CC2CO
| false
|
CCC1CC12CCC2C
|
O=C1OCC12CC2
| 128.127
| 28.5848
| -0.4582
| 3
| 1
|
113,844
| 4.16806
| 0.8046
| 0.73135
| 3.5432
| 72.87
| -0.2574
| 0.0699
| 0.3272
| 1,545.9139
| 0.157649
| -460.108594
| -460.099172
| -460.098228
| -460.143819
| 34.462
|
OCC1OC1C1CC1O
|
OCC1OC1C1CC1O
| true
|
CCC1CC1C1CC1C
|
C1CC1C1CO1
| 130.143
| 29.8606
| -0.8731
| 3
| 2
|
35,722
| 2.20188
| 1.47199
| 0.96456
| 4.4461
| 79.79
| -0.2494
| 0.0171
| 0.2666
| 1,233.5896
| 0.160551
| -382.042799
| -382.034214
| -382.03327
| -382.076692
| 31.854
|
N#CC1NCC1C1CC1
|
N#CC1NCC1C1CC1
| true
|
CCC1CCC1C1CC1
|
C1CC1C1CNC1
| 122.171
| 33.6177
| 0.50798
| 2
| 1
|
14,424
| 3.88661
| 1.89419
| 1.6811
| 1.6097
| 75.01
| -0.229
| 0.097
| 0.326
| 876.7714
| 0.166025
| -327.872379
| -327.864954
| -327.86401
| -327.903526
| 29.194
|
CC1C2CC3N1C23C
|
CC1C2CC3N1C23C
| true
|
CC1C2CC3C1C23C
|
C1C2CN3C1C23
| 109.172
| 31.601
| 0.8513
| 1
| 0
|
43,906
| 2.91945
| 1.41617
| 1.12119
| 3.4626
| 76.37
| -0.2453
| 0.0157
| 0.2611
| 1,085.8354
| 0.123876
| -400.721071
| -400.713129
| -400.712185
| -400.753541
| 30.635
|
O=C1NC2(CCC12)C#C
|
C#CC12CCC1C(=O)N2
| false
|
CCC12CCC1C(C)C2
|
O=C1NC2CCC12
| 121.139
| 32.4307
| -0.1018
| 1
| 1
|
6,006
| 2.71898
| 1.80287
| 1.51907
| 4.9407
| 62.84
| -0.2547
| 0.0116
| 0.2664
| 898.8324
| 0.116895
| -399.796268
| -399.787654
| -399.786709
| -399.829214
| 31.582
|
CC([NH3+])(C#C)C([O-])=O
|
C#CC(C)([NH3+])C(=O)[O-]
| false
|
CCC(C)(C)C(C)C
| 113.116
| 25.1331
| -2.6299
| 2
| 1
|
|
9,905
| 5.27632
| 0.99136
| 0.90384
| 2.7137
| 78.72
| -0.2255
| 0.0253
| 0.2508
| 1,334.9848
| 0.16332
| -365.044865
| -365.035708
| -365.034764
| -365.079054
| 32.882
|
COC=NC1(C)CC1
|
COC=NC1(C)CC1
| true
|
CCCCC1(C)CC1
|
C1CC1
| 113.16
| 33.14
| 1.2136
| 2
| 0
|
40,310
| 2.87289
| 1.20317
| 1.0089
| 0.16
| 88.97
| -0.2496
| 0.0969
| 0.3465
| 1,300.2197
| 0.206213
| -351.113188
| -351.104224
| -351.103279
| -351.147158
| 35.39
|
C1CC1C1(CC1)C1CC1
|
C1CC1C1(C2CC2)CC1
| false
|
C1CC1C1(C2CC2)CC1
|
C1CC1C1(C2CC2)CC1
| 122.211
| 37.115
| 2.5866
| 0
| 0
|
16,420
| 3.43289
| 2.15595
| 1.72575
| 0.3174
| 70.46
| -0.2098
| 0.0808
| 0.2905
| 835.0804
| 0.167844
| -365.023072
| -365.016238
| -365.015294
| -365.053622
| 27.768
|
CC1COC2CN1C2
|
CC1COC2CN1C2
| true
|
CC1CCC2CC1C2
|
C1CN2CC(C2)O1
| 113.16
| 30.775
| 0.0893
| 2
| 0
|
127,623
| 3.55692
| 1.70641
| 1.16167
| 2.9342
| 67.2
| -0.2572
| -0.0642
| 0.193
| 960.427
| 0.090747
| -448.882507
| -448.875484
| -448.87454
| -448.915589
| 25.154
|
CN1N=CC2=C1N=NO2
|
Cn1ncc2onnc21
| false
|
CC1CCC2CCCC12
|
c1n[nH]c2nnoc12
| 124.103
| 28.57
| -0.0437
| 5
| 0
|
116,929
| 6.98291
| 0.48595
| 0.47814
| 0.0547
| 98.09
| -0.2356
| 0.0581
| 0.2937
| 2,424.1742
| 0.205234
| -351.130057
| -351.119637
| -351.118693
| -351.168224
| 37.172
|
CCCC#CC1CCC1
|
CCCC#CC1CCC1
| true
|
CCCCCC1CCC1
|
C1CCC1
| 122.211
| 40.025
| 2.59
| 0
| 0
|
37,469
| 2.73817
| 1.56689
| 1.29507
| 0.2316
| 87.47
| -0.2439
| 0.08
| 0.3239
| 1,098.9086
| 0.210022
| -351.142085
| -351.134565
| -351.133621
| -351.173778
| 31.633
|
C1C2C1C1CCCCC21
|
C1CCC2C(C1)C1CC21
| false
|
C1CCC2C(C1)C1CC21
|
C1CCC2C(C1)C1CC21
| 122.211
| 37.045
| 2.4425
| 0
| 0
|
81,974
| 2.60178
| 1.64843
| 1.30513
| 2.5173
| 66.06
| -0.25
| 0.0594
| 0.3094
| 1,000.4751
| 0.149943
| -476.200011
| -476.192362
| -476.191418
| -476.231674
| 31.08
|
OC1C2NC2C(O)C1O
|
OC1C(O)C2NC2C1O
| false
|
CC1C(C)C2CC2C1C
|
C1CC2NC2C1
| 131.131
| 28.7321
| -2.5769
| 4
| 4
|
89,848
| 2.88908
| 1.32638
| 1.1687
| 3.0869
| 74.09
| -0.246
| 0.0645
| 0.3105
| 1,128.5829
| 0.172556
| -440.264464
| -440.256171
| -440.255227
| -440.297249
| 33.172
|
OC1CC2(CN2)CC1O
|
OC1CC2(CN2)CC1O
| true
|
CC1CC2(CC2)CC1C
|
C1CCC2(C1)CN2
| 129.159
| 31.9813
| -1.156
| 3
| 3
|
130,655
| 3.27938
| 1.80985
| 1.17692
| 6.4859
| 66.2
| -0.2388
| -0.0569
| 0.182
| 940.8602
| 0.092108
| -448.937998
| -448.931541
| -448.930597
| -448.968979
| 24.568
|
O=C1CNC2=CN=NN12
|
O=C1CNc2cnnn21
| false
|
CC1CCC2CCCC12
|
O=C1CNc2cnnn21
| 124.103
| 29.1382
| -0.6562
| 5
| 1
|
73,925
| 2.68841
| 1.45407
| 1.02288
| 5.5739
| 79.94
| -0.2147
| -0.0367
| 0.1781
| 1,139.8914
| 0.137032
| -418.005754
| -417.997731
| -417.996787
| -418.038187
| 30.779
|
NC1=C(CN2CC12)C=O
|
NC1=C(C=O)CN2CC12
| false
|
CCC1CC2CC2C1C
|
C1=CC2CN2C1
| 124.143
| 32.6384
| -0.9041
| 3
| 1
|
24,664
| 4.37263
| 1.12092
| 0.94841
| 1.6412
| 82.97
| -0.239
| -0.0074
| 0.2316
| 1,221.2382
| 0.13843
| -384.735
| -384.727789
| -384.726845
| -384.767127
| 27.937
|
C1OC1C1=CC=CC=C1
|
c1ccc(C2CO2)cc1
| false
|
C1CCC(C2CC2)CC1
|
c1ccc(C2CO2)cc1
| 120.151
| 35.135
| 1.7579
| 1
| 0
|
23,230
| 2.68302
| 1.60672
| 1.15238
| 2.2219
| 72.4
| -0.2299
| 0.0141
| 0.244
| 1,056.4562
| 0.122683
| -437.765582
| -437.757662
| -437.756718
| -437.797859
| 30.334
|
CC12C3OC(C13)C2=NO
|
CC12C(=NO)C3OC1C32
| false
|
CCC1C2CC3C2C13C
|
N=C1C2OC3C1C23
| 125.127
| 29.4795
| 0.2337
| 3
| 1
|
40,652
| 3.22188
| 1.17594
| 1.14729
| 2.7393
| 78.8
| -0.2256
| 0.077
| 0.3027
| 1,181.3196
| 0.172727
| -403.101138
| -403.093125
| -403.092181
| -403.134618
| 30.493
|
C1OC1C1C2CCCN12
|
C1CC2C(C3CO3)N2C1
| false
|
C1CC2C(C1)C2C1CC1
|
C1CC2C(C3CO3)N2C1
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
117,988
| 3.46508
| 0.73063
| 0.68906
| 0.9289
| 81.16
| -0.2534
| 0.0519
| 0.3053
| 1,697.486
| 0.178632
| -424.184136
| -424.172838
| -424.171894
| -424.221055
| 40.309
|
CC(C#C)C(O)CCO
|
C#CC(C)C(O)CCO
| false
|
CCCC(C)C(C)CC
| 128.171
| 35.7066
| -0.001
| 2
| 2
|
|
101,775
| 2.70415
| 1.12584
| 0.90341
| 4.1511
| 73.05
| -0.2337
| 0.0054
| 0.2391
| 1,336.533
| 0.169679
| -477.443542
| -477.433324
| -477.432379
| -477.479457
| 36.937
|
CC(CO)OCC(N)=O
|
CC(CO)OCC(N)=O
| true
|
CCC(C)CCC(C)C
| 133.147
| 31.6942
| -1.1309
| 3
| 2
|
|
44,068
| 3.39679
| 1.52074
| 1.41175
| 2.4201
| 69.44
| -0.2384
| -0.0279
| 0.2105
| 943.9428
| 0.124725
| -437.75477
| -437.748043
| -437.747099
| -437.785703
| 27.632
|
O=C1CC23CNC2C1O3
|
O=C1CC23CNC2C1O3
| true
|
CC1CC23CCC2C1C3
|
O=C1CC23CNC2C1O3
| 125.127
| 29.0187
| -0.9314
| 3
| 1
|
77,846
| 2.1877
| 1.53993
| 1.44898
| 1.7131
| 75.6
| -0.2417
| -0.0323
| 0.2094
| 1,020.4275
| 0.122044
| -400.679438
| -400.670988
| -400.670044
| -400.712429
| 31.599
|
CC1N2C(C#C)C2C1=O
|
C#CC1C2C(=O)C(C)N12
| false
|
CCC1C2C(C)C(C)C12
|
O=C1CN2CC12
| 121.139
| 32.717
| -0.3564
| 2
| 0
|
77,645
| 2.17545
| 1.44282
| 1.30814
| 3.4607
| 72.49
| -0.227
| 0.0043
| 0.2313
| 1,064.8857
| 0.124719
| -434.015027
| -434.006307
| -434.005363
| -434.048199
| 32.341
|
NC1C2(O)CNC12C#N
|
N#CC12NCC1(O)C2N
| false
|
CCC12CCC1(C)C2C
|
C1NC2CC12
| 125.131
| 29.2719
| -2.07602
| 4
| 3
|
41,443
| 2.7138
| 2.23374
| 1.69599
| 1.2879
| 79.14
| -0.2104
| 0.0833
| 0.2938
| 875.5755
| 0.161474
| -385.782812
| -385.776434
| -385.77549
| -385.812986
| 27.838
|
C1CC23OCC4C2CC134
|
C1OC23CCC24CC3C14
| false
|
C1CC23CCC24CC3C14
|
C1OC23CCC24CC3C14
| 122.167
| 31.947
| 1.1853
| 1
| 0
|
80,733
| 3.7136
| 1.06585
| 1.05701
| 4.271
| 79.64
| -0.2397
| 0.0297
| 0.2694
| 1,215.2667
| 0.160862
| -382.069755
| -382.061267
| -382.060322
| -382.103365
| 31.587
|
CC1C2CC(CN12)C#N
|
CC1C2CC(C#N)CN12
| false
|
CCC1CC2C(C)C2C1
|
C1CC2CN2C1
| 122.171
| 33.676
| 0.60258
| 2
| 0
|
28,613
| 4.20388
| 1.15483
| 0.97498
| 1.3285
| 69.48
| -0.2132
| 0.0211
| 0.2343
| 1,171.7347
| 0.113775
| -453.943628
| -453.936202
| -453.935257
| -453.976043
| 27.94
|
OC1=NC=C(O1)N1CC1
|
Oc1ncc(N2CC2)o1
| false
|
CC1CCC(C2CC2)C1
|
c1ncc(N2CC2)o1
| 126.115
| 30.3808
| 0.2002
| 4
| 1
|
128,825
| 4.87558
| 0.81855
| 0.7213
| 2.5883
| 76.67
| -0.2487
| -0.0037
| 0.245
| 1,582.8681
| 0.146257
| -439.077986
| -439.068681
| -439.067737
| -439.113223
| 32.283
|
COCC1=NOC(C)=C1
|
COCc1cc(C)on1
| false
|
CCCC1CCC(C)C1
|
c1cnoc1
| 127.143
| 31.953
| 1.12942
| 3
| 0
|
132,034
| 2.37297
| 1.85139
| 1.03999
| 4.1198
| 62.39
| -0.2315
| -0.0377
| 0.1938
| 1,008.6642
| 0.076999
| -521.879336
| -521.872379
| -521.871435
| -521.910943
| 26.082
|
FC1=C(F)C(=N)C=CO1
|
N=c1ccoc(F)c1F
| false
|
CC1CCCC(C)C1C
|
N=c1ccocc1
| 131.081
| 24.4787
| 1.03727
| 2
| 1
|
93,435
| 2.86862
| 1.35373
| 0.95697
| 3.0709
| 73.64
| -0.2595
| -0.0244
| 0.2351
| 1,202.9225
| 0.149164
| -439.182373
| -439.174053
| -439.173109
| -439.21554
| 31.316
|
CC1CCC(=O)NC1=O
|
CC1CCC(=O)NC1=O
| true
|
CC1CCC(C)C(C)C1
|
O=C1CCCC(=O)N1
| 127.143
| 31.5477
| 0.0591
| 2
| 1
|
14,218
| 4.55111
| 1.89677
| 1.68981
| 4.3152
| 64.84
| -0.2463
| 0.0042
| 0.2505
| 797.2551
| 0.118932
| -362.628118
| -362.621515
| -362.620571
| -362.658623
| 25.61
|
CC12CC3C1N2C3=O
|
CC12CC3C(=O)N1C32
| false
|
CC1C2CC3(C)C1C23
|
O=C1C2CC3C2N13
| 109.128
| 27.146
| -0.0106
| 1
| 0
|
123,080
| 8.30547
| 0.38342
| 0.37158
| 1.1141
| 93.4
| -0.2411
| 0.062
| 0.3031
| 2,933.9358
| 0.202511
| -388.263809
| -388.251802
| -388.250857
| -388.303851
| 39.84
|
COCCCCC#CC
|
CC#CCCCCOC
| false
|
CCCCCCCCC
| 126.199
| 39.177
| 1.8264
| 1
| 0
|
|
18,983
| 4.46032
| 2.33417
| 1.91331
| 1.2814
| 59.71
| -0.2444
| 0.0753
| 0.3197
| 704.4649
| 0.122161
| -399.719784
| -399.714365
| -399.713421
| -399.74907
| 22.315
|
C1OC2C3NC2C3O1
|
C1OC2C3NC2C3O1
| true
|
C1CC2C3CC2C3C1
|
C1OC2C3NC2C3O1
| 113.116
| 25.3247
| -0.9181
| 3
| 1
|
24,503
| 4.14751
| 1.75194
| 1.23167
| 5.5774
| 71.44
| -0.2493
| -0.0494
| 0.1999
| 906.1928
| 0.094975
| -411.87038
| -411.864655
| -411.863711
| -411.900382
| 22.734
|
N1C=NC2=C1C=NC=N2
|
c1ncc2[nH]cnc2n1
| false
|
C1CCC2CCCC2C1
|
c1ncc2[nH]cnc2n1
| 120.115
| 31.6837
| 0.3529
| 3
| 1
|
90,601
| 2.68264
| 1.42956
| 1.12814
| 2.3581
| 68.74
| -0.2357
| -0.0461
| 0.1896
| 1,105.1586
| 0.134114
| -458.931184
| -458.92256
| -458.921616
| -458.965232
| 31.474
|
CC1OC2C1C(O)C2=O
|
CC1OC2C(=O)C(O)C12
| false
|
CC1CC2C(C)C(C)C12
|
O=C1CC2COC12
| 128.127
| 28.8388
| -0.6665
| 3
| 1
|
13,157
| 4.40154
| 1.44986
| 1.20726
| 3.7283
| 59.55
| -0.2758
| -0.0909
| 0.1848
| 952.4418
| 0.094559
| -398.587848
| -398.580225
| -398.579281
| -398.621142
| 25.52
|
O=C(C#N)C1CCO1
|
N#CC(=O)C1CCO1
| false
|
CCC(C)C1CCC1
|
C1COC1
| 111.1
| 24.977
| -0.13202
| 3
| 0
|
119,307
| 2.32204
| 1.17231
| 0.91639
| 3.108
| 72.33
| -0.2728
| 0.0048
| 0.2775
| 1,312.0797
| 0.146369
| -439.070086
| -439.060556
| -439.059612
| -439.105354
| 33.435
|
OCCC1(CCO1)C#N
|
N#CC1(CCO)CCO1
| false
|
CCCC1(CC)CCC1
|
C1COC1
| 127.143
| 30.6158
| 0.05148
| 3
| 1
|
132,814
| 2.39961
| 1.8574
| 1.04699
| 0.5697
| 64.11
| -0.2378
| -0.011
| 0.2267
| 1,022.883
| 0.090195
| -497.913682
| -497.906609
| -497.905664
| -497.945076
| 27.436
|
OC1=NC=CC(O)=C1F
|
Oc1ccnc(O)c1F
| false
|
CC1CCCC(C)C1C
|
c1ccncc1
| 129.09
| 27.5246
| 0.6319
| 3
| 2
|
19,164
| 4.14392
| 1.44217
| 1.25169
| 3.6591
| 67.39
| -0.2339
| 0.057
| 0.2908
| 1,002.4607
| 0.154363
| -381.052592
| -381.044307
| -381.043363
| -381.085749
| 30.431
|
OCC1(CN1)C1CN1
|
OCC1(C2CN2)CN1
| false
|
CCC1(C2CC2)CC1
|
C1NC1C1CN1
| 114.148
| 29.6102
| -1.7075
| 3
| 3
|
38,480
| 3.5317
| 1.68319
| 1.51547
| 2.9594
| 79.24
| -0.2148
| 0.0713
| 0.286
| 930.978
| 0.16331
| -381.942298
| -381.936034
| -381.93509
| -381.972445
| 27.505
|
C1N2CC11CC3NC3C21
|
C1C2NC2C2N3CC12C3
| false
|
C1C2CC34CC(C3)C4C12
|
C1C2NC2C2N3CC12C3
| 122.171
| 33.1227
| -0.5853
| 2
| 1
|
17,072
| 6.0988
| 0.95883
| 0.92798
| 1.9228
| 74.82
| -0.2415
| 0.082
| 0.3235
| 1,302.3134
| 0.177584
| -348.967147
| -348.958911
| -348.957967
| -349.001083
| 29.848
|
C(C1CC1)C1COC1
|
C1CC1CC1COC1
| false
|
C1CC(CC2CC2)C1
|
C1CC1CC1COC1
| 112.172
| 31.65
| 1.4329
| 1
| 0
|
92,635
| 3.2114
| 1.3099
| 1.0179
| 1.5186
| 85.59
| -0.2331
| 0.0241
| 0.2572
| 1,221.4235
| 0.184205
| -387.082829
| -387.074696
| -387.073751
| -387.115282
| 32.183
|
CC1CC2COCC=C12
|
CC1CC2COCC=C12
| true
|
CC1CC2CCCCC12
|
C1=C2CCC2COC1
| 124.183
| 36.173
| 1.599
| 1
| 0
|
114,195
| 3.658
| 1.09332
| 0.92603
| 3.3857
| 70.41
| -0.253
| -0.0497
| 0.2033
| 1,249.2877
| 0.134502
| -458.936852
| -458.928284
| -458.92734
| -458.970574
| 31.395
|
OCC1CC2(CO2)C1=O
|
O=C1C(CO)CC12CO2
| false
|
CCC1CC2(CC2)C1C
|
O=C1CCC12CO2
| 128.127
| 28.8828
| -0.6633
| 3
| 1
|
128,326
| 3.23913
| 1.22257
| 0.89854
| 2.385
| 72.02
| -0.1888
| 0.0594
| 0.2482
| 1,257.508
| 0.137712
| -451.32995
| -451.320743
| -451.319799
| -451.363598
| 33.906
|
CNC1=NNC(O)=C1N
|
CNc1n[nH]c(O)c1N
| false
|
CCC1CCC(C)C1C
|
c1cn[nH]c1
| 128.135
| 34.2116
| -0.2608
| 4
| 4
|
34,845
| 2.68514
| 1.6364
| 1.49802
| 1.2873
| 77.08
| -0.2381
| 0.0013
| 0.2394
| 961.2349
| 0.136676
| -384.637876
| -384.630582
| -384.629638
| -384.669338
| 29.474
|
C#CC1C2CC=CC1O2
|
C#CC1C2C=CCC1O2
| false
|
CCC1C2CCCC1C2
|
C1=CC2CC(C1)O2
| 120.151
| 34.741
| 0.9631
| 1
| 0
|
62,851
| 2.83107
| 1.5839
| 1.36482
| 4.4051
| 74.69
| -0.2593
| 0.0146
| 0.2738
| 1,020.9368
| 0.15959
| -423.048505
| -423.040493
| -423.039549
| -423.08059
| 31.729
|
CC1(C)C2CC1C(=O)O2
|
CC1(C)C2CC1C(=O)O2
| true
|
CC1CC2CC1C2(C)C
|
O=C1OC2CC1C2
| 126.155
| 31.768
| 0.9579
| 2
| 0
|
43,248
| 3.62003
| 1.69118
| 1.38497
| 4.3388
| 75.93
| -0.2348
| -0.0571
| 0.1777
| 913.4662
| 0.126305
| -400.692282
| -400.685924
| -400.68498
| -400.722816
| 26.36
|
O=C1C=C2NC3CC1C23
|
O=C1C=C2NC3CC1C23
| true
|
CC1CC2CC3CC1C23
|
O=C1C=C2NC3CC1C23
| 121.139
| 31.6107
| 0.0609
| 2
| 1
|
23,538
| 2.04659
| 1.80112
| 1.07396
| 1.8744
| 71.69
| -0.2514
| -0.011
| 0.2404
| 1,076.2056
| 0.0982
| -436.550743
| -436.542635
| -436.54169
| -436.583592
| 30.293
|
ON=C1C2OC2C1C#C
|
C#CC1C(=NO)C2OC12
| false
|
CCC1C(CC)C2CC12
|
N=C1CC2OC12
| 123.111
| 30.2055
| -0.153
| 3
| 1
|
27,070
| 3.18588
| 1.39232
| 0.98403
| 1.145
| 75.99
| -0.1764
| 0.0234
| 0.1998
| 1,141.1717
| 0.128116
| -430.286826
| -430.27883
| -430.277885
| -430.31968
| 30.455
|
NC1=C(NC=N)N=CN1
|
N=CNc1nc[nH]c1N
| false
|
CCCC1CCCC1C
|
c1c[nH]cn1
| 125.135
| 35.4065
| 0.01087
| 3
| 4
|
71,794
| 3.62217
| 1.65391
| 1.50659
| 0.1313
| 84.91
| -0.2506
| 0.0995
| 0.3501
| 975.7128
| 0.186203
| -349.952909
| -349.946216
| -349.945272
| -349.983391
| 29.262
|
CC12CC3C4CC3C1C24
|
CC12CC3C4CC3C1C42
| false
|
CC12CC3C4CC3C1C42
|
C1C2C3CC4C2C4C13
| 120.195
| 34.791
| 1.9083
| 0
| 0
|
11,711
| 5.55333
| 1.43202
| 1.28968
| 4.8405
| 67.22
| -0.2595
| -0.0032
| 0.2563
| 946.2386
| 0.118405
| -362.635534
| -362.628269
| -362.627325
| -362.666901
| 27.217
|
CC1OC2(CC12)C#N
|
CC1OC2(C#N)CC12
| false
|
CCC12CC(C)C1C2
|
C1OC2CC12
| 109.128
| 26.998
| 0.68738
| 2
| 0
|
118,445
| 1.68648
| 1.50119
| 1.00932
| 3.9769
| 71.54
| -0.2437
| 0.0179
| 0.2616
| 1,281.7766
| 0.169872
| -477.43648
| -477.4262
| -477.425255
| -477.472803
| 35.701
|
C[NH2+]C(COC)C([O-])=O
|
C[NH2+]C(COC)C(=O)[O-]
| false
|
CCCC(CC)C(C)C
| 133.147
| 28.5204
| -3.0555
| 3
| 1
|
|
116,975
| 4.06667
| 0.50436
| 0.47483
| 3.8906
| 87.7
| -0.2584
| 0.0205
| 0.2788
| 2,355.0512
| 0.16861
| -403.120341
| -403.10943
| -403.108486
| -403.159921
| 36.626
|
CCCC#CCOC=N
|
CCCC#CCOC=N
| true
|
CCCCCCCCC
| 125.171
| 37.4197
| 1.41357
| 2
| 1
|
|
4,751
| 6.52424
| 1.29318
| 1.08686
| 3.1257
| 78.97
| -0.202
| 0.0165
| 0.2185
| 1,055.5507
| 0.118998
| -325.533012
| -325.5253
| -325.524356
| -325.565136
| 28.454
|
CN1C=CC(=C1)C#C
|
C#Cc1ccn(C)c1
| false
|
CCC1CCC(C)C1
|
c1cc[nH]c1
| 105.14
| 33.348
| 1.0064
| 1
| 0
|
73,355
| 2.32656
| 1.87723
| 1.52184
| 0.1111
| 87
| -0.2581
| 0.082
| 0.3401
| 1,029.0547
| 0.209442
| -351.176936
| -351.169302
| -351.168358
| -351.208501
| 32.299
|
CC12CCC3C(CC1)C23
|
CC12CCC3C(CC1)C32
| false
|
CC12CCC3C(CC1)C32
|
C1CC2C3CCC1C23
| 122.211
| 37.045
| 2.4425
| 0
| 0
|
41,378
| 2.44898
| 1.8425
| 1.75447
| 1.4852
| 73.07
| -0.2476
| 0.0556
| 0.3033
| 920.7977
| 0.16126
| -422.982607
| -422.975484
| -422.974539
| -423.01395
| 28.805
|
C1CC23COCC12CO3
|
C1CC23COCC12CO3
| true
|
C1CC23CCC2(C1)CC3
|
C1CC23COCC12CO3
| 126.155
| 31.169
| 0.5658
| 2
| 0
|
129,477
| 4.35938
| 1.05694
| 0.9319
| 2.5622
| 71.57
| -0.2391
| 0.0046
| 0.2437
| 1,225.6186
| 0.126658
| -434.120897
| -434.112895
| -434.111951
| -434.154674
| 29.419
|
NC(=O)CN1C=CC=N1
|
NC(=O)Cn1cccn1
| false
|
CC(C)CC1CCCC1
|
c1cn[nH]c1
| 125.131
| 31.4214
| -0.6316
| 3
| 1
|
70,367
| 2.7389
| 1.69575
| 1.37801
| 1.1862
| 73.52
| -0.2461
| 0.0707
| 0.3168
| 990.6034
| 0.160768
| -422.999637
| -422.992241
| -422.991297
| -423.031057
| 30.277
|
OC12CC1CC1OCC21
|
OC12CC1CC1OCC12
| false
|
CC12CC1CC1CCC12
|
C1C2CC2C2COC12
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
64,197
| 2.45934
| 1.39039
| 1.3186
| 2.6697
| 77.51
| -0.2469
| 0.0686
| 0.3155
| 1,123.5531
| 0.181187
| -424.191456
| -424.18235
| -424.181406
| -424.225513
| 34.395
|
CC1(C)COC11COC1
|
CC1(C)COC12COC2
| false
|
CC1(C)CCC12CCC2
|
C1CC2(COC2)O1
| 128.171
| 33.283
| 0.8118
| 2
| 0
|
102,964
| 2.34783
| 0.94062
| 0.73028
| 3.1489
| 77.41
| -0.2484
| -0.0382
| 0.2102
| 1,577.7426
| 0.168973
| -440.327189
| -440.316734
| -440.31579
| -440.364519
| 35.937
|
CCC(CNC=O)C=O
|
CCC(C=O)CNC=O
| false
|
CCCCC(CC)CC
| 129.159
| 33.9117
| -0.0425
| 2
| 1
|
|
104,865
| 2.05443
| 1.50041
| 1.14882
| 1.276
| 81.84
| -0.2462
| 0.0245
| 0.2706
| 1,215.0644
| 0.194087
| -404.374755
| -404.365066
| -404.364122
| -404.409695
| 35.717
|
CCC1(CC)COC=N1
|
CCC1(CC)COC=N1
| true
|
CCC1(CC)CCCC1
|
C1=NCCO1
| 127.187
| 37.757
| 1.6037
| 2
| 0
|
83,673
| 2.20501
| 1.73737
| 1.13996
| 5.6188
| 73.47
| -0.2398
| 0.0106
| 0.2505
| 1,085.8086
| 0.135908
| -417.959237
| -417.951085
| -417.950141
| -417.992267
| 29.911
|
CN1C2COC2C1C#N
|
CN1C(C#N)C2OCC21
| false
|
CCC1C(C)C2CCC12
|
C1OC2CNC12
| 124.143
| 30.692
| -0.40862
| 3
| 0
|
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