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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100,328
| 2.14123
| 1.16665
| 0.99614
| 1.5503
| 87.53
| -0.249
| 0.0551
| 0.3041
| 1,373.0297
| 0.201263
| -388.254445
| -388.243035
| -388.24209
| -388.290775
| 41.718
|
CCC(C)(CC#C)OC
|
C#CCC(C)(CC)OC
| false
|
CCCC(C)(CC)CC
| 126.199
| 39.155
| 1.8248
| 1
| 0
|
|
48,824
| 2.6984
| 1.61208
| 1.16607
| 3.5643
| 65.78
| -0.2657
| -0.0442
| 0.2215
| 1,020.0536
| 0.11287
| -457.805504
| -457.797942
| -457.796997
| -457.837853
| 27.77
|
O=CC12CC1COC2=O
|
O=CC12CC1COC2=O
| true
|
CCC12CC1CCC2C
|
O=C1OCC2CC12
| 126.111
| 27.563
| -0.2516
| 3
| 0
|
18,530
| 5.40153
| 1.15237
| 1.07143
| 1.2202
| 68.22
| -0.2357
| 0.0712
| 0.3069
| 1,148.5804
| 0.15289
| -384.877095
| -384.869092
| -384.868147
| -384.910153
| 29.011
|
COCC1OC2CC12
|
COCC1OC2CC12
| true
|
CCCC1CC2CC12
|
C1OC2CC12
| 114.144
| 28.644
| 0.4201
| 2
| 0
|
25,807
| 3.90931
| 1.1236
| 0.87754
| 4.1016
| 76.32
| -0.2251
| -0.0244
| 0.2006
| 1,273.1803
| 0.123995
| -437.964788
| -437.955837
| -437.954893
| -437.999155
| 31.705
|
CC1=CC=C(O1)C(N)=O
|
Cc1ccc(C(N)=O)o1
| false
|
CC1CCC(C(C)C)C1
|
c1ccoc1
| 125.127
| 31.9629
| 0.68692
| 2
| 1
|
131,713
| 2.08138
| 1.81304
| 1.00963
| 3.35
| 65.57
| -0.282
| -0.0649
| 0.2171
| 1,094.7334
| 0.102069
| -470.031886
| -470.024019
| -470.023075
| -470.064904
| 27.683
|
OCC1=NC=NN1C=O
|
O=Cn1ncnc1CO
| false
|
CCC1CCCC1CC
|
c1nc[nH]n1
| 127.103
| 28.0933
| -1.1913
| 5
| 1
|
32,591
| 2.88638
| 1.22463
| 0.92886
| 2.2336
| 78.92
| -0.1932
| 0.0552
| 0.2485
| 1,308.1858
| 0.159496
| -419.263835
| -419.254444
| -419.2535
| -419.298553
| 34.234
|
CCN1C=C(C)N=C1O
|
CCn1cc(C)nc1O
| false
|
CCC1CC(C)CC1C
|
c1c[nH]cn1
| 126.159
| 34.3028
| 0.91702
| 3
| 1
|
86,245
| 2.74558
| 1.25485
| 1.03747
| 1.17
| 71.53
| -0.2423
| -0.0337
| 0.2086
| 1,203.2388
| 0.157464
| -460.176666
| -460.167408
| -460.166464
| -460.211428
| 33.781
|
CC1CC(O)C(O1)C=O
|
CC1CC(O)C(C=O)O1
| false
|
CCC1CC(C)CC1C
|
C1CCOC1
| 130.143
| 31.0228
| -0.2764
| 3
| 1
|
111,061
| 1.91029
| 1.65868
| 1.086
| 2.9676
| 82.94
| -0.2218
| 0.0619
| 0.2837
| 1,218.5861
| 0.194476
| -404.26515
| -404.255913
| -404.254968
| -404.29914
| 35.2
|
CCC1N2CC1(CO)C2
|
CCC1N2CC1(CO)C2
| true
|
CCC1C2CC1(CC)C2
|
C1C2CN1C2
| 127.187
| 35.1708
| 0.0729
| 2
| 1
|
104,894
| 2.12691
| 1.40729
| 1.11012
| 1.9025
| 73.61
| -0.2417
| 0.0684
| 0.3101
| 1,203.4396
| 0.182557
| -461.362921
| -461.35335
| -461.352406
| -461.397786
| 35.493
|
OCC1(CO)CCCO1
|
OCC1(CO)CCCO1
| true
|
CCC1(CC)CCCC1
|
C1CCOC1
| 132.159
| 32.0886
| -0.4798
| 3
| 2
|
63,695
| 2.52931
| 1.48642
| 1.19683
| 1.6574
| 85.18
| -0.2358
| 0.0815
| 0.3173
| 1,174.607
| 0.204121
| -388.274311
| -388.264857
| -388.263912
| -388.30823
| 36.987
|
CC1(C)CC2(C)OCC12
|
CC1(C)CC2(C)OCC12
| true
|
CC1(C)CC2(C)CCC12
|
C1CC2OCC12
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
72,867
| 3.32531
| 1.28949
| 1.0916
| 3.0099
| 75.71
| -0.241
| -0.0256
| 0.2155
| 1,147.4348
| 0.157722
| -423.006256
| -422.997637
| -422.996693
| -423.039855
| 32.099
|
CC12CC(C=O)C1CO2
|
CC12CC(C=O)C1CO2
| true
|
CCC1CC2(C)CCC12
|
C1CC2OCC12
| 126.155
| 32.018
| 0.6103
| 2
| 0
|
100,381
| 2.33175
| 1.11356
| 0.97557
| 2.858
| 78.41
| -0.2473
| -0.0265
| 0.2208
| 1,309.1365
| 0.153626
| -422.987606
| -422.976813
| -422.975869
| -423.023935
| 38.003
|
COC(C)(CC=O)C#C
|
C#CC(C)(CC=O)OC
| false
|
CCCC(C)(CC)CC
| 126.155
| 34.928
| 0.6137
| 2
| 0
|
|
2,053
| 5.00787
| 2.70344
| 1.79408
| 4.2092
| 55.68
| -0.2625
| 0.0034
| 0.2659
| 666.0868
| 0.102698
| -344.494711
| -344.488505
| -344.487561
| -344.525889
| 21.89
|
O=C1CC=CCO1
|
O=C1CC=CCO1
| true
|
CC1CCCCC1
|
O=C1CC=CCO1
| 98.101
| 24.716
| 0.4895
| 2
| 0
|
105,269
| 2.53073
| 1.26925
| 1.07491
| 2.2248
| 79.58
| -0.2241
| 0.0717
| 0.2958
| 1,239.8758
| 0.180501
| -424.170398
| -424.160751
| -424.159807
| -424.204775
| 36.438
|
COC1(CC1O)C1CC1
|
COC1(C2CC2)CC1O
| false
|
CCC1(C2CC2)CC1C
|
C1CC1C1CC1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
107,376
| 3.19257
| 1.30708
| 1.05057
| 3.8561
| 64.6
| -0.256
| 0.0413
| 0.2973
| 1,118.0953
| 0.124845
| -475.047439
| -475.039504
| -475.03856
| -475.080215
| 30.007
|
OCC12CC1NC(=O)O2
|
O=C1NC2CC2(CO)O1
| false
|
CCC12CC(C)CC1C2
|
O=C1NC2CC2O1
| 129.115
| 27.8385
| -0.7704
| 3
| 2
|
66,606
| 4.17916
| 1.63916
| 1.51825
| 1.6998
| 78.84
| -0.2125
| 0.0087
| 0.2212
| 924.1626
| 0.149812
| -364.74917
| -364.742575
| -364.741631
| -364.779677
| 27.711
|
CC12C3C1C1C=CC3N21
|
CC12C3C4C=CC(C31)N42
| false
|
CC12C3C4CCC3C1C42
|
C1=CC2C3C4C1N2C43
| 119.167
| 33.94
| 0.6273
| 1
| 0
|
113,011
| 2.23436
| 1.24332
| 1.19517
| 1.9762
| 71.44
| -0.2545
| -0.0394
| 0.2151
| 1,172.374
| 0.158101
| -460.150413
| -460.141091
| -460.140147
| -460.184915
| 33.966
|
OCC1CC(C=O)C1O
|
O=CC1CC(CO)C1O
| false
|
CCC1CC(CC)C1C
|
C1CCC1
| 130.143
| 30.7536
| -0.8254
| 3
| 2
|
42,262
| 3.07428
| 1.18572
| 1.01522
| 4.5005
| 71.66
| -0.2797
| -0.071
| 0.2087
| 1,146.3069
| 0.087177
| -415.564508
| -415.555969
| -415.555024
| -415.598385
| 29.912
|
O=C(C#N)N1CC1C#C
|
C#CC1CN1C(=O)C#N
| false
|
CCC(C)C1CC1CC
|
C1CN1
| 120.111
| 29.947
| -0.64602
| 2
| 0
|
84,137
| 2.91685
| 1.15909
| 0.91599
| 0.8505
| 91.25
| -0.2326
| 0.026
| 0.2586
| 1,343.2608
| 0.181276
| -349.947302
| -349.937742
| -349.936798
| -349.981317
| 36.464
|
CC1C=C(C)CC1C#C
|
C#CC1CC(C)=CC1C
| false
|
CCC1CC(C)CC1C
|
C1=CCCC1
| 120.195
| 39.861
| 2.2219
| 0
| 0
|
50,311
| 3.2043
| 1.45057
| 1.11265
| 6.2508
| 70.62
| -0.247
| -0.0284
| 0.2187
| 1,066.5865
| 0.125491
| -437.933727
| -437.926126
| -437.925181
| -437.966202
| 28.234
|
O=CN1CC2CC2C1=O
|
O=CN1CC2CC2C1=O
| true
|
CCC1CC2CC2C1C
|
O=C1NCC2CC12
| 125.127
| 29.374
| -0.3789
| 2
| 0
|
28,581
| 4.02974
| 1.10303
| 0.92374
| 1.8171
| 73.6
| -0.2331
| -0.0072
| 0.2259
| 1,250.7566
| 0.124366
| -437.901812
| -437.89376
| -437.892815
| -437.935228
| 28.838
|
CC1=NC=C(O1)C1CO1
|
Cc1ncc(C2CO2)o1
| false
|
CC1CCC(C2CC2)C1
|
c1ncc(C2CO2)o1
| 125.127
| 29.933
| 1.05432
| 3
| 0
|
120,830
| 2.48874
| 0.93441
| 0.75069
| 3.9484
| 77.56
| -0.2356
| -0.0169
| 0.2188
| 1,547.5602
| 0.167786
| -440.240408
| -440.230205
| -440.229261
| -440.277112
| 35.024
|
COCC1CN1CC=O
|
COCC1CN1CC=O
| true
|
CCCC1CC1CCC
|
C1CN1
| 129.159
| 33.301
| -0.4841
| 3
| 0
|
23,615
| 2.11449
| 1.15427
| 0.82685
| 2.5514
| 78.64
| -0.2179
| -0.0976
| 0.1203
| 1,390.2225
| 0.133843
| -455.040158
| -455.03074
| -455.029796
| -455.075437
| 33.01
|
[O-]N=C(C1C[NH2+]1)C1CO1
|
[O-]N=C(C1C[NH2+]1)C1CO1
| true
|
CCC(C1CC1)C1CC1
|
N=C(C1C[NH2+]1)C1CO1
| 128.131
| 31.1224
| -1.7304
| 3
| 1
|
13,283
| 6.66481
| 0.85025
| 0.7994
| 1.3983
| 72.37
| -0.2445
| 0.0775
| 0.322
| 1,476.0829
| 0.175936
| -386.113203
| -386.10406
| -386.103116
| -386.148356
| 31.514
|
CCOCC1CCO1
|
CCOCC1CCO1
| true
|
CCCCC1CCC1
|
C1COC1
| 116.16
| 30.85
| 0.8118
| 2
| 0
|
128,490
| 1.97016
| 1.79642
| 0.99992
| 3.1247
| 75.79
| -0.2354
| -0.0004
| 0.235
| 1,200.8662
| 0.14539
| -439.081472
| -439.071785
| -439.070841
| -439.116519
| 33.644
|
COC1=C(C)ON=C1C
|
COc1c(C)noc1C
| false
|
CCC1C(C)CCC1C
|
c1cnoc1
| 127.143
| 32.529
| 1.30004
| 3
| 0
|
118,122
| 3.54075
| 0.74996
| 0.67716
| 1.289
| 86.87
| -0.2244
| 0.0709
| 0.2953
| 1,784.0971
| 0.215184
| -405.518495
| -405.507432
| -405.506488
| -405.555116
| 39.997
|
CCCC(O)C1CN1C
|
CCCC(O)C1CN1C
| true
|
CCCC(C)C1CC1C
|
C1CN1
| 129.203
| 37.3328
| 0.4614
| 2
| 1
|
40,216
| 2.94631
| 1.51162
| 1.15691
| 2.9299
| 72.87
| -0.2459
| 0.0121
| 0.258
| 1,070.8149
| 0.148874
| -439.064124
| -439.056244
| -439.0553
| -439.096999
| 29.79
|
C1OC11CCN=COC1
|
C1=NCCC2(CO1)CO2
| false
|
C1CCCC2(CC1)CC2
|
C1=NCCC2(CO1)CO2
| 127.143
| 32.611
| 0.204
| 3
| 0
|
58,280
| 2.55414
| 1.08103
| 0.9177
| 5.2136
| 78.98
| -0.2396
| 0.0236
| 0.2631
| 1,380.9811
| 0.192572
| -441.513992
| -441.503635
| -441.502691
| -441.549777
| 37.983
|
CC(C)[NH+](C)CC([O-])=O
|
CC(C)[NH+](C)CC(=O)[O-]
| false
|
CC(C)CC(C)C(C)C
| 131.175
| 31.8967
| -2.3406
| 2
| 1
|
|
11,318
| 4.85717
| 1.58364
| 1.2031
| 2.4836
| 67.47
| -0.2745
| -0.0877
| 0.1869
| 938.4249
| 0.09572
| -398.654344
| -398.647372
| -398.646428
| -398.685906
| 24.883
|
CN=C1OC(=O)C=C1
|
CN=C1C=CC(=O)O1
| false
|
CCC1CCC(C)C1
|
N=C1C=CC(=O)O1
| 111.1
| 28.591
| 0.1277
| 3
| 0
|
90,642
| 3.84436
| 1.10014
| 1.01854
| 2.8277
| 74.6
| -0.2517
| 0.0165
| 0.2682
| 1,204.0252
| 0.13546
| -417.971252
| -417.962666
| -417.961722
| -418.004161
| 32.362
|
CC1OC2C1C2(N)C#N
|
CC1OC2C1C2(N)C#N
| true
|
CCC1(C)C2CC(C)C21
|
C1OC2CC12
| 124.143
| 30.3564
| -0.37542
| 3
| 1
|
90,719
| 4.03666
| 1.11114
| 1.01282
| 1.8826
| 82.42
| -0.254
| 0.0727
| 0.3267
| 1,255.9815
| 0.182325
| -387.046545
| -387.038221
| -387.037277
| -387.079676
| 32.725
|
CC1CC2C1CC21CO1
|
CC1CC2C1CC21CO1
| true
|
CC1CC2C1CC21CC1
|
C1CC2C1CC21CO1
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
12,059
| 4.55055
| 1.61886
| 1.50379
| 2.9867
| 58.3
| -0.2579
| -0.0471
| 0.2108
| 839.5593
| 0.105343
| -419.636223
| -419.629225
| -419.628281
| -419.667422
| 26.35
|
OC1(CC2OC12)C=O
|
O=CC1(O)CC2OC21
| false
|
CCC1(C)CC2CC21
|
C1CC2OC12
| 114.1
| 24.2918
| -0.9125
| 3
| 1
|
51,259
| 4.86029
| 0.90037
| 0.83171
| 2.9654
| 79.13
| -0.2235
| -0.0328
| 0.1907
| 1,375.9641
| 0.147473
| -401.935119
| -401.926926
| -401.925982
| -401.969266
| 30.21
|
O=CCC1=CC2CN2C1
|
O=CCC1=CC2CN2C1
| true
|
CCCC1CC2CC2C1
|
C1=CC2CN2C1
| 123.155
| 34.125
| 0.1996
| 2
| 0
|
120,269
| 3.08396
| 1.06768
| 0.9359
| 2.5848
| 79.16
| -0.2406
| 0.0809
| 0.3215
| 1,358.7941
| 0.180426
| -424.180485
| -424.170961
| -424.170017
| -424.215376
| 34.827
|
CCOC1C2OC2C1C
|
CCOC1C(C)C2OC12
| false
|
CCCC1C(C)C2CC12
|
C1CC2OC12
| 128.171
| 33.239
| 0.8086
| 2
| 0
|
38,979
| 2.90642
| 1.70429
| 1.24564
| 0.7433
| 78.71
| -0.2436
| 0.0882
| 0.3319
| 1,039.4897
| 0.174112
| -403.117017
| -403.109837
| -403.108893
| -403.148339
| 29.618
|
C1C2NC22CCCOC12
|
C1COC2CC3NC32C1
| false
|
C1CCC23CC2CC3C1
|
C1COC2CC3NC32C1
| 125.171
| 33.2457
| 0.2797
| 2
| 1
|
817
| 5.88512
| 1.90585
| 1.51808
| 0.9192
| 63.6
| -0.2369
| 0.0136
| 0.2505
| 805.7743
| 0.137803
| -325.758431
| -325.751655
| -325.750711
| -325.789148
| 25.597
|
ON=C1CCCC1
|
ON=C1CCCC1
| true
|
CCC1CCCC1
|
N=C1CCCC1
| 99.133
| 27.6895
| 1.3906
| 2
| 1
|
66,155
| 4.19005
| 0.69818
| 0.68034
| 1.3998
| 86.33
| -0.2526
| 0.0757
| 0.3284
| 1,771.0985
| 0.204594
| -388.263177
| -388.253298
| -388.252353
| -388.298706
| 37.452
|
OC1(CCC2CC2)CC1
|
OC1(CCC2CC2)CC1
| true
|
CC1(CCC2CC2)CC1
|
C1CC1CCC1CC1
| 126.199
| 36.1418
| 1.7015
| 1
| 1
|
28,693
| 3.41518
| 1.06508
| 0.84117
| 0.752
| 77.58
| -0.1802
| 0.0473
| 0.2276
| 1,317.3125
| 0.12368
| -400.747792
| -400.739046
| -400.738102
| -400.781668
| 32.722
|
OC1=CC=C(CC#C)N1
|
C#CCc1ccc(O)[nH]1
| false
|
CCCC1CCC(C)C1
|
c1cc[nH]c1
| 121.139
| 34.9945
| 0.896
| 1
| 2
|
48,024
| 5.03098
| 0.65011
| 0.62898
| 2.9816
| 81.47
| -0.2655
| -0.0626
| 0.2029
| 1,744.5973
| 0.135821
| -421.805967
| -421.796912
| -421.795968
| -421.842789
| 30.565
|
O=CC#CC1CCOC1
|
O=CC#CC1CCOC1
| true
|
CCCCC1CCCC1
|
C1CCOC1
| 124.139
| 32.766
| 0.2252
| 2
| 0
|
83,475
| 3.16071
| 1.03918
| 0.94495
| 2.1626
| 68.75
| -0.2442
| -0.0305
| 0.2137
| 1,259.6618
| 0.133866
| -458.913331
| -458.904696
| -458.903752
| -458.9477
| 31.301
|
OC1C2OCC12CC=O
|
O=CCC12COC1C2O
| false
|
CCCC12CCC1C2C
|
C1OC2CC12
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
69,203
| 2.78585
| 1.5705
| 1.15718
| 4.0694
| 75.29
| -0.2437
| -0.0563
| 0.1874
| 1,070.9114
| 0.135784
| -421.849877
| -421.842033
| -421.841089
| -421.882065
| 30.232
|
CC12CC=CC(=O)C1O2
|
CC12CC=CC(=O)C1O2
| true
|
CC1CCCC2(C)CC12
|
O=C1C=CCC2OC12
| 124.139
| 32.042
| 0.6729
| 2
| 0
|
39,349
| 2.68924
| 1.82275
| 1.33158
| 2.4884
| 77.94
| -0.2354
| 0.0755
| 0.3109
| 1,010.7336
| 0.17447
| -403.14093
| -403.133683
| -403.132739
| -403.172608
| 29.364
|
C1CC2OCC3NC23C1
|
C1CC2OCC3NC32C1
| false
|
C1CC2CCC3CC23C1
|
C1CC2OCC3NC32C1
| 125.171
| 33.2457
| 0.2797
| 2
| 1
|
132,329
| 1.98667
| 1.48429
| 0.84956
| 2.2142
| 55.43
| -0.2783
| -0.0784
| 0.1999
| 1,154.8502
| 0.051256
| -557.882306
| -557.874508
| -557.873563
| -557.91583
| 26.304
|
FC1=CC(F)=NC(=O)O1
|
O=c1nc(F)cc(F)o1
| false
|
CC1CC(C)CC(C)C1
|
O=c1nccco1
| 133.053
| 22.689
| 0.313
| 3
| 0
|
83,150
| 2.17231
| 1.85055
| 1.46794
| 2.5582
| 60.91
| -0.251
| -0.0016
| 0.2494
| 940.1333
| 0.112276
| -494.915657
| -494.907763
| -494.906819
| -494.94785
| 29.815
|
OC1C2COC(=O)C12O
|
O=C1OCC2C(O)C12O
| false
|
CC1CCC2C(C)C12C
|
O=C1OCC2CC12
| 130.099
| 25.4056
| -1.735
| 4
| 2
|
47,705
| 2.40151
| 1.63598
| 1.15026
| 3.0331
| 68.51
| -0.2552
| -0.0365
| 0.2188
| 1,064.7372
| 0.136228
| -459.012881
| -459.004804
| -459.003859
| -459.046045
| 29.964
|
O=C1CCCOC(=O)C1
|
O=C1CCCOC(=O)C1
| true
|
CC1CCCCC(C)C1
|
O=C1CCCOC(=O)C1
| 128.127
| 29.817
| 0.2826
| 3
| 0
|
97,693
| 2.91854
| 0.79906
| 0.69498
| 4.4098
| 87.83
| -0.2495
| 0.0156
| 0.2651
| 1,684.7948
| 0.146247
| -364.792888
| -364.783117
| -364.782173
| -364.828945
| 34.585
|
CCC#CC1(CC1)C#N
|
CCC#CC1(C#N)CC1
| false
|
CCCCC1(CC)CC1
|
C1CC1
| 119.167
| 35.347
| 1.70358
| 1
| 0
|
96,472
| 2.29018
| 1.85108
| 1.32484
| 0.9324
| 74.82
| -0.2224
| 0.0815
| 0.3039
| 1,025.0814
| 0.173254
| -440.248704
| -440.240966
| -440.240021
| -440.280441
| 31.41
|
OC1COCCN2CC12
|
OC1COCCN2CC12
| true
|
CC1CCCCC2CC12
|
C1CC2CN2CCO1
| 129.159
| 32.1868
| -0.9383
| 3
| 1
|
44,163
| 3.86129
| 1.01382
| 0.99436
| 1.9997
| 75.12
| -0.2485
| -0.0314
| 0.2171
| 1,221.4925
| 0.12279
| -400.677058
| -400.6689
| -400.667956
| -400.710484
| 30.654
|
O=C1CN2C(CC#C)C12
|
C#CCC1C2C(=O)CN12
| false
|
CCCC1C2CC(C)C12
|
O=C1CN2CC12
| 121.139
| 32.739
| -0.3548
| 2
| 0
|
31,074
| 2.40801
| 1.3397
| 0.87496
| 1.507
| 82.01
| -0.1842
| 0.0277
| 0.2119
| 1,345.8869
| 0.157267
| -423.058243
| -423.0484
| -423.047456
| -423.093535
| 34.655
|
COC1=C(C)OC(C)=C1
|
COc1cc(C)oc1C
| false
|
CCC1CC(C)CC1C
|
c1ccoc1
| 126.155
| 34.734
| 1.90504
| 2
| 0
|
104,494
| 2.29753
| 1.70189
| 1.18353
| 1.5492
| 69.73
| -0.237
| -0.0318
| 0.2052
| 1,060.9492
| 0.133544
| -458.906772
| -458.898194
| -458.89725
| -458.940064
| 31.139
|
COC1(C=O)C2COC12
|
COC1(C=O)C2COC21
| false
|
CCC1(CC)C2CCC21
|
C1OC2CC12
| 128.127
| 29.034
| -0.4009
| 3
| 0
|
91,669
| 3.20172
| 1.2296
| 1.09425
| 0.8651
| 88.89
| -0.2475
| 0.0546
| 0.3021
| 1,206.9144
| 0.183612
| -349.917471
| -349.909222
| -349.908277
| -349.949801
| 33.469
|
CC1CC2CC1C2C#C
|
C#CC1C2CC(C)C1C2
| false
|
CCC1C2CC(C)C1C2
|
C1CC2CC1C2
| 120.195
| 37.701
| 1.9117
| 0
| 0
|
127,558
| 4.56666
| 1.10024
| 0.93352
| 1.4562
| 77.32
| -0.2165
| 0.0046
| 0.2211
| 1,253.4536
| 0.137675
| -414.161046
| -414.152823
| -414.151878
| -414.195369
| 29.147
|
CN1N=CC(=N1)N1CC1
|
Cn1ncc(N2CC2)n1
| false
|
CC1CCC(C2CC2)C1
|
c1n[nH]nc1N1CC1
| 124.147
| 33.216
| -0.3649
| 4
| 0
|
80,157
| 2.45792
| 1.60938
| 1.36712
| 4.5145
| 74.93
| -0.2347
| -0.0582
| 0.1765
| 1,015.1317
| 0.1375
| -418.028716
| -418.020799
| -418.019855
| -418.061075
| 30.455
|
CC1C2NC(=N)C(=O)C12
|
CC1C2NC(=N)C(=O)C12
| true
|
CC1CC2C(C)C2C1C
|
N=C1NC2CC2C1=O
| 124.143
| 32.3114
| -0.22953
| 2
| 2
|
8,998
| 6.35056
| 0.97243
| 0.88647
| 4.638
| 61.66
| -0.2455
| -0.0818
| 0.1637
| 1,214.2123
| 0.104689
| -415.869328
| -415.860662
| -415.859718
| -415.903652
| 29.002
|
N=C(NCC=O)C=O
|
N=C(C=O)NCC=O
| false
|
CCCCC(C)CC
| 114.104
| 27.8574
| -1.04893
| 3
| 2
|
|
23,655
| 4.06891
| 1.95087
| 1.32943
| 1.7946
| 57.07
| -0.2838
| -0.0597
| 0.2241
| 837.1656
| 0.084638
| -418.874186
| -418.867593
| -418.866649
| -418.906518
| 22.857
|
CC1=NC=NC(F)=N1
|
Cc1ncnc(F)n1
| false
|
CC1CCCC(C)C1
|
c1ncncn1
| 113.095
| 24.522
| 0.31912
| 3
| 0
|
4,255
| 3.98213
| 2.10754
| 1.37815
| 5.1549
| 56.12
| -0.2746
| -0.066
| 0.2086
| 798.0616
| 0.072733
| -434.584033
| -434.577783
| -434.576839
| -434.615035
| 22.617
|
N=C1OC=CC(=O)O1
|
N=c1occc(=O)o1
| false
|
CC1CCCC(C)C1
|
N=c1occc(=O)o1
| 113.072
| 23.0987
| -0.28773
| 4
| 1
|
126,355
| 2.99772
| 1.34268
| 0.94084
| 2.497
| 72.74
| -0.2693
| -0.1099
| 0.1594
| 1,197.2353
| 0.110599
| -450.084099
| -450.075666
| -450.074722
| -450.118329
| 29.973
|
CCC1=NC(=N)ON=N1
|
CCc1nnoc(=N)n1
| false
|
CCC1CCCC(C)C1
|
N=c1ncnno1
| 126.119
| 27.3257
| -0.49353
| 5
| 1
|
96,164
| 2.47191
| 1.38251
| 0.97293
| 1.529
| 85.02
| -0.2581
| 0.0775
| 0.3355
| 1,270.8707
| 0.208497
| -388.29508
| -388.28662
| -388.285676
| -388.327596
| 34.54
|
OC1CCCC2CC2C1
|
OC1CCCC2CC2C1
| true
|
CC1CCCC2CC2C1
|
C1CCC2CC2CC1
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
62,185
| 5.23995
| 0.62597
| 0.57717
| 3.8965
| 79.98
| -0.2734
| 0.0049
| 0.2783
| 1,841.1984
| 0.144377
| -401.914465
| -401.90414
| -401.903196
| -401.950902
| 35.722
|
CC(COCC#N)C#C
|
C#CC(C)COCC#N
| false
|
CCCCCC(C)CC
| 123.155
| 34.429
| 0.79588
| 2
| 0
|
|
45,899
| 2.24004
| 1.98073
| 1.21132
| 3.2568
| 71.36
| -0.249
| -0.0431
| 0.2059
| 997.0082
| 0.126316
| -434.051148
| -434.043609
| -434.042664
| -434.083382
| 28.495
|
O=C1CN=CNC=NC1
|
O=C1CN=CNC=NC1
| true
|
CC1CCCCCCC1
|
O=C1CN=CNC=NC1
| 125.131
| 34.8607
| -0.7847
| 4
| 1
|
101,164
| 2.29237
| 1.06709
| 0.87302
| 1.1955
| 89.05
| -0.2431
| 0.0587
| 0.3018
| 1,496.8475
| 0.226677
| -389.483252
| -389.471967
| -389.471023
| -389.519681
| 41.504
|
CCC(C)C1C(C)C1O
|
CCC(C)C1C(C)C1O
| true
|
CCC(C)C1C(C)C1C
|
C1CC1
| 128.215
| 38.1158
| 1.6593
| 1
| 1
|
5,080
| 3.36684
| 1.93561
| 1.24666
| 0.6467
| 67.9
| -0.1784
| 0.0582
| 0.2366
| 947.4946
| 0.130515
| -379.950545
| -379.941701
| -379.940757
| -379.983819
| 31.552
|
CC1=CNC(N)=C1O
|
Cc1c[nH]c(N)c1O
| false
|
CC1CCC(C)C1C
|
c1cc[nH]c1
| 112.132
| 31.6069
| 0.61092
| 2
| 3
|
92,742
| 2.47304
| 1.53536
| 1.13306
| 3.1982
| 71.4
| -0.2334
| -0.0071
| 0.2264
| 1,092.018
| 0.139226
| -451.3761
| -451.367766
| -451.366822
| -451.408852
| 31.984
|
NC1CN=C(N)NC1=O
|
NC1=NCC(N)C(=O)N1
| false
|
CC1CCC(C)C(C)C1
|
O=C1CCN=CN1
| 128.135
| 32.6075
| -2.2418
| 4
| 3
|
8,419
| 3.40021
| 1.77584
| 1.49464
| 1.6442
| 78.12
| -0.2218
| 0.0751
| 0.2969
| 964.1598
| 0.188186
| -329.086508
| -329.078027
| -329.077083
| -329.118567
| 33.144
|
CC1C2N1CC2(C)C
|
CC1C2N1CC2(C)C
| true
|
CC1C2CC(C)(C)C12
|
C1CN2CC12
| 111.188
| 33.737
| 1.0989
| 1
| 0
|
106,392
| 3.24609
| 1.44482
| 1.25312
| 0.7481
| 78.22
| -0.2285
| 0.0754
| 0.3039
| 1,063.1067
| 0.172787
| -403.085305
| -403.077673
| -403.076729
| -403.117221
| 31.118
|
OCC12CC(C1)C1CN21
|
OCC12CC(C1)C1CN12
| false
|
CCC12CC(C1)C1CC12
|
C1C2CC1N1CC21
| 125.171
| 33.0348
| -0.1747
| 2
| 1
|
91,639
| 2.81982
| 1.72034
| 1.50244
| 1.9345
| 76.51
| -0.2242
| 0.0772
| 0.3014
| 962.7784
| 0.175126
| -403.131801
| -403.124824
| -403.12388
| -403.162733
| 29.734
|
OC1CC2CC1C1NC21
|
OC1CC2CC1C1NC21
| true
|
CC1CC2CC1C1CC21
|
C1CC2CC1C1NC21
| 125.171
| 32.9325
| -0.2725
| 2
| 2
|
24,666
| 4.4473
| 1.13962
| 0.9652
| 3.1951
| 78.56
| -0.2514
| -0.0267
| 0.2247
| 1,187.404
| 0.12685
| -400.781178
| -400.774085
| -400.773141
| -400.813311
| 26.857
|
C1OC1C1=CN=CC=C1
|
c1cncc(C2CO2)c1
| false
|
C1CCC(C2CC2)CC1
|
c1cncc(C2CO2)c1
| 121.139
| 32.93
| 1.1529
| 2
| 0
|
45,832
| 2.65185
| 1.62369
| 1.10579
| 3.1925
| 82.37
| -0.2243
| -0.0575
| 0.1668
| 1,071.151
| 0.126502
| -400.783963
| -400.776385
| -400.775441
| -400.816219
| 28.965
|
O=C1NC=CC=CC=C1
|
O=C1C=CC=CC=CN1
| false
|
CC1CCCCCCC1
|
O=C1C=CC=CC=CN1
| 121.139
| 35.5627
| 0.7423
| 1
| 1
|
28,848
| 3.1066
| 1.57003
| 1.2346
| 6.6834
| 68.75
| -0.2476
| -0.082
| 0.1656
| 969.7979
| 0.091011
| -448.963936
| -448.956611
| -448.955666
| -448.995702
| 27.294
|
NC1=NC=NC(=O)N=C1
|
Nc1cnc(=O)ncn1
| false
|
CC1CCCC(C)CC1
|
O=c1nccncn1
| 124.103
| 30.5094
| -1.186
| 5
| 1
|
29,811
| 2.52548
| 1.31347
| 0.87351
| 4.667
| 86.61
| -0.2194
| -0.0402
| 0.1791
| 1,313.137
| 0.147246
| -402.006743
| -401.997504
| -401.996559
| -402.041343
| 32.646
|
CN1C=C(C)C=C1C=O
|
Cc1cc(C=O)n(C)c1
| false
|
CCC1CC(C)CC1C
|
c1cc[nH]c1
| 123.155
| 35.5375
| 1.14602
| 2
| 0
|
91,581
| 2.79276
| 1.1718
| 0.97039
| 2.734
| 79.9
| -0.2303
| -0.0268
| 0.2035
| 1,272.447
| 0.169599
| -403.116643
| -403.107495
| -403.106551
| -403.151336
| 33.771
|
CC1CC2NC12CC=O
|
CC1CC2NC12CC=O
| true
|
CCCC12CC1CC2C
|
C1CC2NC12
| 125.171
| 34.1167
| 0.3258
| 2
| 1
|
133,736
| 2.12328
| 1.33751
| 0.98693
| 3.5937
| 58.34
| -0.3374
| 0.015
| 0.3524
| 1,187.5967
| 0.107917
| -548.339001
| -548.329827
| -548.328883
| -548.373765
| 31.995
|
CCC(C#N)C(F)(F)F
|
CCC(C#N)C(F)(F)F
| true
|
CCC(CC)C(C)(C)C
| 137.104
| 25.449
| 2.09848
| 1
| 0
|
|
10,159
| 2.54994
| 1.29502
| 0.90234
| 2.4939
| 62.9
| -0.2797
| -0.0535
| 0.2261
| 1,208.0351
| 0.116433
| -399.810058
| -399.800915
| -399.79997
| -399.84512
| 30.252
|
OCCC(C=O)C#N
|
N#CC(C=O)CCO
| false
|
CCCC(CC)CC
| 113.116
| 26.8698
| -0.29252
| 3
| 1
|
|
82,997
| 3.77813
| 1.60729
| 1.49148
| 2.0043
| 65.7
| -0.2524
| 0.0788
| 0.3312
| 905.2936
| 0.139211
| -458.944026
| -458.937758
| -458.936814
| -458.974416
| 26.371
|
OC1C2OC3OCC2C13
|
OC1C2OC3OCC2C31
| false
|
CC1C2CC3CCC2C31
|
C1OC2OC3CC2C13
| 128.127
| 27.5998
| -0.6516
| 3
| 1
|
116,590
| 3.9526
| 0.93572
| 0.79225
| 3.2041
| 73.42
| -0.2639
| 0.0009
| 0.2648
| 1,435.8637
| 0.136143
| -455.209122
| -455.200146
| -455.199202
| -455.244428
| 31.334
|
CCN=C1CNC(=O)O1
|
CCN=C1CNC(=O)O1
| true
|
CCCC1CCC(C)C1
|
N=C1CNC(=O)O1
| 128.131
| 32.4597
| 0.1446
| 3
| 1
|
77,233
| 3.24832
| 1.05853
| 0.89496
| 2.1557
| 73.29
| -0.2405
| -0.0409
| 0.1996
| 1,294.1866
| 0.145338
| -439.079107
| -439.06977
| -439.068826
| -439.114283
| 32.715
|
CC1C(NC1C=O)C=O
|
CC1C(C=O)NC1C=O
| false
|
CCC1CC(CC)C1C
|
C1CNC1
| 127.143
| 32.0037
| -0.6393
| 3
| 1
|
808
| 3.31007
| 1.92301
| 1.3919
| 0.6108
| 67.1
| -0.2392
| 0.0153
| 0.2545
| 933.3907
| 0.158157
| -326.949535
| -326.940745
| -326.939801
| -326.982785
| 31.175
|
CCC(CC)=NO
|
CCC(CC)=NO
| true
|
CCC(CC)CC
| 101.149
| 29.8035
| 1.6366
| 2
| 1
|
|
23,445
| 3.57488
| 1.16829
| 1.04347
| 1.5603
| 75.59
| -0.2426
| 0.0022
| 0.2447
| 1,176.635
| 0.148508
| -439.035545
| -439.027681
| -439.026737
| -439.068382
| 30.16
|
ON=C1CC2COCC12
|
ON=C1CC2COCC12
| true
|
CCC1CC2CCCC12
|
N=C1CC2COCC12
| 127.143
| 31.6375
| 0.4829
| 3
| 1
|
108,949
| 3.50511
| 1.04088
| 1.02091
| 1.7787
| 84.39
| -0.2187
| 0.0146
| 0.2333
| 1,305.4964
| 0.18297
| -387.091
| -387.082181
| -387.081237
| -387.124526
| 34.19
|
CCC1=CC2C(O)C2C1
|
CCC1=CC2C(O)C2C1
| true
|
CCC1CC2C(C)C2C1
|
C1=CC2CC2C1
| 124.183
| 35.9778
| 1.3334
| 1
| 1
|
113,694
| 2.78853
| 0.93076
| 0.85188
| 1.8474
| 65.93
| -0.2745
| -0.0464
| 0.2281
| 1,392.892
| 0.132917
| -496.075229
| -496.065674
| -496.06473
| -496.110735
| 33.598
|
OCC1OC1C(=O)CO
|
O=C(CO)C1OC1CO
| false
|
CCC(C)C1CC1CC
|
C1CO1
| 132.115
| 27.8396
| -1.6925
| 4
| 2
|
90,478
| 2.33668
| 1.82359
| 1.39799
| 2.9556
| 72.43
| -0.2356
| -0.0506
| 0.185
| 980.0134
| 0.148837
| -439.06986
| -439.062138
| -439.061194
| -439.101889
| 30.194
|
OC1CC2C(C=O)N2C1
|
O=CC1C2CC(O)CN12
| false
|
CCC1C2CC(C)CC12
|
C1CC2CN2C1
| 127.143
| 30.9698
| -0.9973
| 3
| 1
|
34,266
| 4.17825
| 1.34568
| 1.22715
| 5.0958
| 73.44
| -0.2502
| -0.0023
| 0.2479
| 1,018.6884
| 0.126272
| -400.730032
| -400.723205
| -400.722261
| -400.761247
| 27.04
|
N#CC12OC3CCC1C23
|
N#CC12OC3CCC1C32
| false
|
CCC12CC3CCC1C32
|
C1CC2C3OC1C23
| 121.139
| 29.431
| 0.68738
| 2
| 0
|
132,490
| 3.05704
| 1.29838
| 0.91646
| 1.8919
| 75.76
| -0.2127
| -0.005
| 0.2076
| 1,195.4513
| 0.123818
| -445.92758
| -445.919468
| -445.918523
| -445.960313
| 30.842
|
CC1=CC(O)=CC=C1F
|
Cc1cc(O)ccc1F
| false
|
CC1CCC(C)C(C)C1
|
c1ccccc1
| 126.13
| 32.8018
| 1.83972
| 1
| 1
|
91,390
| 2.26995
| 1.74985
| 1.4708
| 3.2174
| 76.65
| -0.2372
| 0.0576
| 0.2948
| 1,016.5937
| 0.185123
| -424.231475
| -424.223654
| -424.222709
| -424.263259
| 32.441
|
OC1CC2CC(O)CC12
|
OC1CC2CC(O)C2C1
| false
|
CC1CC2CC(C)C2C1
|
C1CC2CCC2C1
| 128.171
| 32.8446
| 0.1381
| 2
| 2
|
117,514
| 2.3329
| 1.04306
| 0.80349
| 2.7779
| 77.6
| -0.2469
| -0.0426
| 0.2043
| 1,487.8421
| 0.156563
| -419.230785
| -419.220137
| -419.219193
| -419.267452
| 36.505
|
CCNC(C#N)C(C)=O
|
CCNC(C#N)C(C)=O
| true
|
CCCC(CC)C(C)C
| 126.159
| 33.7587
| 0.07708
| 3
| 1
|
|
118,754
| 3.27782
| 0.80387
| 0.74703
| 1.3081
| 89.73
| -0.2506
| 0.0722
| 0.3228
| 1,706.5539
| 0.22697
| -389.495241
| -389.484488
| -389.483544
| -389.53109
| 40.516
|
CCCC1(O)CC(C)C1
|
CCCC1(O)CC(C)C1
| true
|
CCCC1(C)CC(C)C1
|
C1CCC1
| 128.215
| 38.2558
| 1.9475
| 1
| 1
|
122,530
| 4.79527
| 0.57048
| 0.54342
| 2.1223
| 84.71
| -0.2485
| 0.0766
| 0.325
| 2,105.632
| 0.203612
| -425.396884
| -425.385921
| -425.384977
| -425.434272
| 38.49
|
CCOCC1CC1CO
|
CCOCC1CC1CO
| true
|
CCCCC1CC1CC
|
C1CC1
| 130.187
| 35.1758
| 0.6513
| 2
| 1
|
50,469
| 4.39677
| 0.94577
| 0.81885
| 2.5024
| 69.96
| -0.268
| -0.045
| 0.223
| 1,334.31
| 0.135867
| -459.012496
| -459.004046
| -459.003102
| -459.046769
| 30.088
|
O=CC1CCC(=O)OC1
|
O=CC1CCC(=O)OC1
| true
|
CCC1CCC(C)CC1
|
O=C1CCCCO1
| 128.127
| 29.747
| 0.1385
| 3
| 0
|
90,821
| 3.36295
| 1.77832
| 1.59466
| 1.5233
| 76.46
| -0.2319
| 0.0927
| 0.3246
| 914.4277
| 0.161615
| -385.848236
| -385.841584
| -385.84064
| -385.878988
| 28.029
|
CC1OC2C3C4C3C1C24
|
CC1OC2C3C1C1C2C31
| false
|
CC1CC2C3C1C1C2C31
|
C1OC2C3C1C1C2C31
| 122.167
| 31.785
| 0.8955
| 1
| 0
|
115,568
| 2.28893
| 1.12337
| 1.06835
| 2.8652
| 79.17
| -0.2492
| -0.029
| 0.2202
| 1,309.878
| 0.179534
| -424.22886
| -424.218605
| -424.217661
| -424.264647
| 36.941
|
CCC1CCC1(O)C=O
|
CCC1CCC1(O)C=O
| true
|
CCC1CCC1(C)CC
|
C1CCC1
| 128.171
| 34.0288
| 0.7364
| 2
| 1
|
75,948
| 2.22384
| 1.88529
| 1.07006
| 2.5029
| 75.14
| -0.2278
| -0.0008
| 0.227
| 1,105.1318
| 0.149888
| -435.327072
| -435.318583
| -435.317639
| -435.360043
| 32.107
|
CN1C(=O)CCN=C1N
|
CN1C(=O)CCN=C1N
| true
|
CC1CCCC(C)C1C
|
O=C1CCN=CN1
| 127.147
| 33.8764
| -0.8368
| 3
| 1
|
104,570
| 3.12606
| 1.16957
| 1.00733
| 0.9698
| 67.43
| -0.2665
| -0.0609
| 0.2056
| 1,178.9018
| 0.122485
| -475.023038
| -475.014392
| -475.013447
| -475.056774
| 31.451
|
OCC1(CC(=N)O1)C=O
|
N=C1CC(C=O)(CO)O1
| false
|
CCC1(CC)CC(C)C1
|
N=C1CCO1
| 129.115
| 29.3095
| -0.68603
| 4
| 2
|
39,379
| 2.38938
| 1.69393
| 1.10001
| 2.2028
| 80.68
| -0.2268
| 0.038
| 0.2648
| 1,123.8262
| 0.173619
| -403.132466
| -403.124618
| -403.123674
| -403.164747
| 30.994
|
C1C2CCN=COCC12
|
C1=NCCC2CC2CO1
| false
|
C1CCCC2CC2CC1
|
C1=NCCC2CC2CO1
| 125.171
| 35.525
| 1.0711
| 2
| 0
|
39,006
| 3.11587
| 1.76032
| 1.29494
| 0.1671
| 87.45
| -0.2063
| 0.0214
| 0.2276
| 1,007.3544
| 0.162009
| -348.761295
| -348.754459
| -348.753515
| -348.792052
| 28.953
|
C1C2CC=C3CC=CC123
|
C1=CC23CC2CC=C3C1
| false
|
C1CC2CCC3CC23C1
|
C1=CC23CC2CC=C3C1
| 118.179
| 36.997
| 2.2827
| 0
| 0
|
105,175
| 2.09629
| 1.02315
| 0.79181
| 0.2412
| 96.85
| -0.222
| 0.063
| 0.2851
| 1,607.1361
| 0.202995
| -351.133037
| -351.121742
| -351.120798
| -351.170506
| 40.151
|
CCC1(CC1C)C#CC
|
CC#CC1(CC)CC1C
| false
|
CCCC1(CC)CC1C
|
C1CC1
| 122.211
| 39.955
| 2.4459
| 0
| 0
|
6,872
| 2.91004
| 1.68382
| 1.47596
| 3.747
| 66.26
| -0.2557
| 0.0259
| 0.2816
| 922.6749
| 0.129295
| -379.915369
| -379.906631
| -379.905687
| -379.948115
| 31.937
|
CC1(N)C(O)C1C#N
|
CC1(N)C(O)C1C#N
| true
|
CCC1C(C)C1(C)C
|
C1CC1
| 112.132
| 27.7022
| -0.78192
| 3
| 2
|
18,093
| 3.74651
| 2.20495
| 1.6527
| 0.1447
| 76.91
| -0.2352
| 0.0284
| 0.2636
| 823.9441
| 0.157143
| -310.696154
| -310.689815
| -310.688871
| -310.726622
| 25.679
|
C1C=CC2CC=CC12
|
C1=CC2CC=CC2C1
| false
|
C1CC2CCCC2C1
|
C1=CC2CC=CC2C1
| 106.168
| 34.494
| 2.1386
| 0
| 0
|
55,438
| 3.11103
| 0.81558
| 0.72658
| 0.8155
| 70.62
| -0.1766
| 0.0447
| 0.2214
| 1,550.8523
| 0.135534
| -455.209924
| -455.199926
| -455.198982
| -455.248215
| 33.299
|
[O-]C(=O)C1CCNC1=[NH2+]
|
[NH2+]=C1NCCC1C(=O)[O-]
| false
|
CC(C)C1CCCC1C
|
[NH2+]=C1CCCN1
| 128.131
| 28.0491
| -3.4966
| 2
| 2
|
109,068
| 4.01938
| 1.3192
| 1.18965
| 3.477
| 71.82
| -0.2534
| -0.0083
| 0.245
| 1,057.4099
| 0.137554
| -417.96212
| -417.954913
| -417.953968
| -417.993869
| 28.204
|
OCC1=NC2CC3C2N13
|
OCC1=NC2CC3C2N13
| true
|
CCC1CC2CC3C1C23
|
C1=NC2CC3C2N13
| 124.143
| 32.3408
| -0.7841
| 3
| 1
|
36,456
| 3.60663
| 1.00675
| 0.86885
| 5.6367
| 76.83
| -0.2613
| 0.0319
| 0.2933
| 1,332.9611
| 0.147215
| -401.926555
| -401.917941
| -401.916997
| -401.960622
| 31.483
|
N#CCC1OCC11CC1
|
N#CCC1OCC12CC2
| false
|
CCCC1CCC12CC2
|
C1CC12COC2
| 123.155
| 31.637
| 1.07908
| 2
| 0
|
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