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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
73,674
| 2.15985
| 1.87321
| 1.40959
| 1.4806
| 82.14
| -0.2426
| 0.0171
| 0.2597
| 1,036.8181
| 0.185136
| -387.122329
| -387.114514
| -387.11357
| -387.154422
| 32.065
|
OC12CCCC1CC=C2
|
OC12C=CCC1CCC2
| false
|
CC12CCCC1CCC2
|
C1=CC2CCCC2C1
| 124.183
| 36.0478
| 1.4775
| 1
| 1
|
125,952
| 2.89063
| 1.73144
| 1.14098
| 5.2195
| 77.23
| -0.2447
| 0.0119
| 0.2566
| 1,060.2951
| 0.151192
| -398.149405
| -398.142031
| -398.141087
| -398.181317
| 28.369
|
CC1CCC2=CN=NN12
|
CC1CCc2cnnn21
| false
|
CC1CCC2CCCC12
|
c1nnn2c1CCC2
| 123.159
| 33.054
| 0.7853
| 3
| 0
|
132,018
| 2.37736
| 1.88253
| 1.05313
| 6.7559
| 71.32
| -0.201
| -0.0136
| 0.1874
| 1,038.1121
| 0.102828
| -474.1777
| -474.170014
| -474.16907
| -474.209758
| 29.186
|
NC1=C(F)C(=N)N=CN1
|
N=c1nc[nH]c(N)c1F
| false
|
CC1CCCC(C)C1C
|
N=c1cc[nH]cn1
| 128.11
| 28.8128
| -0.38953
| 3
| 3
|
76,805
| 2.63802
| 1.59956
| 1.31991
| 1.2574
| 87.93
| -0.2021
| 0.0793
| 0.2813
| 1,092.7153
| 0.193866
| -367.080711
| -367.072312
| -367.071368
| -367.113021
| 34.098
|
CC1C(C)C23CC(C2)N13
|
CC1C(C)C23CC(C2)N13
| true
|
CC1C(C)C23CC(C2)C13
|
C1CC23CC(C2)N13
| 123.199
| 36.218
| 1.2414
| 1
| 0
|
70,126
| 2.57834
| 1.68796
| 1.22656
| 1.3685
| 83.35
| -0.212
| -0.0192
| 0.1929
| 1,057.3497
| 0.160442
| -385.884019
| -385.876189
| -385.875245
| -385.915807
| 31.888
|
OC12CC1C=CC=CC2
|
OC12CC=CC=CC1C2
| false
|
CC12CCCCCC1C2
|
C1=CCC2CC2C=C1
| 122.167
| 35.9538
| 1.2535
| 1
| 1
|
38,978
| 2.99383
| 1.73366
| 1.27478
| 1.7099
| 75.17
| -0.2505
| 0.0949
| 0.3455
| 1,007.1013
| 0.161803
| -422.994897
| -422.98787
| -422.986926
| -423.026132
| 28.685
|
C1C2CC3OCOCC123
|
C1OCC23CC2CC3O1
| false
|
C1CCC23CC2CC3C1
|
C1OCC23CC2CC3O1
| 126.155
| 30.849
| 0.7693
| 2
| 0
|
89,757
| 2.46792
| 1.55271
| 1.14439
| 1.8516
| 76.11
| -0.2302
| 0.0624
| 0.2926
| 1,110.475
| 0.159806
| -419.132414
| -419.124022
| -419.123078
| -419.165301
| 32.647
|
OC1CC2(CN2)C11CN1
|
OC1CC2(CN2)C12CN2
| false
|
CC1CC2(CC2)C12CC2
|
C1CC2(CN2)C12CN2
| 126.159
| 32.0912
| -1.565
| 3
| 3
|
115,454
| 3.34907
| 1.09363
| 0.98125
| 2.3185
| 72.4
| -0.2468
| -0.024
| 0.2228
| 1,265.0518
| 0.158111
| -460.17394
| -460.164849
| -460.163905
| -460.20871
| 32.306
|
COC1CCC(O1)C=O
|
COC1CCC(C=O)O1
| false
|
CCC1CCC(CC)C1
|
C1CCOC1
| 130.143
| 30.968
| 0.3368
| 3
| 0
|
22,676
| 3.6053
| 0.9385
| 0.88981
| 1.9374
| 71.05
| -0.254
| -0.005
| 0.249
| 1,340.5255
| 0.147066
| -476.17901
| -476.170134
| -476.16919
| -476.213111
| 32.82
|
OCC1CC(CO1)=NO
|
OCC1CC(=NO)CO1
| false
|
CCC1CCC(CC)C1
|
N=C1CCOC1
| 131.131
| 30.6643
| -0.4022
| 4
| 2
|
112,672
| 3.12075
| 1.13103
| 0.89062
| 1.9666
| 77.29
| -0.2657
| 0.0242
| 0.2898
| 1,360.1381
| 0.170214
| -440.31951
| -440.31015
| -440.309206
| -440.354053
| 34.218
|
CCC1OC(C)C(=N)O1
|
CCC1OC(=N)C(C)O1
| false
|
CCC1CC(C)C(C)C1
|
N=C1COCO1
| 129.159
| 33.4377
| 1.13507
| 3
| 1
|
28,215
| 4.72899
| 1.23801
| 1.00169
| 4.5131
| 76.64
| -0.1811
| 0.0284
| 0.2095
| 1,171.3505
| 0.138359
| -418.041822
| -418.033898
| -418.032954
| -418.074735
| 29.131
|
CC1=NC2=C(CCO2)N1
|
Cc1nc2c([nH]1)CCO2
| false
|
CC1CC2CCCC2C1
|
c1nc2c([nH]1)CCO2
| 124.143
| 32.5237
| 0.65302
| 2
| 1
|
92,770
| 4.27875
| 1.07363
| 0.93224
| 1.5562
| 78.38
| -0.2265
| 0.043
| 0.2695
| 1,302.7629
| 0.160188
| -419.204053
| -419.195492
| -419.194548
| -419.238378
| 31.219
|
CC1CN=C(O1)N1CC1
|
CC1CN=C(N2CC2)O1
| false
|
CC1CCC(C2CC2)C1
|
C1COC(N2CC2)=N1
| 126.159
| 34.422
| 0.0767
| 3
| 0
|
125,989
| 4.72546
| 1.15458
| 0.97845
| 3.8972
| 71.59
| -0.2263
| 0.0164
| 0.2427
| 1,183.6927
| 0.126214
| -434.06007
| -434.052363
| -434.051419
| -434.092579
| 28.66
|
CC1CN2N=C(O)N=C12
|
CC1Cn2nc(O)nc21
| false
|
CC1CC2CC(C)C2C1
|
c1nc2n(n1)CC2
| 125.131
| 30.1018
| 0.1008
| 4
| 1
|
1,707
| 3.88642
| 2.40931
| 1.94777
| 1.1014
| 62.65
| -0.2553
| 0.0316
| 0.2869
| 715.7321
| 0.12361
| -308.47001
| -308.462763
| -308.461819
| -308.50084
| 27.388
|
OC1(CCC1)C#C
|
C#CC1(O)CCC1
| false
|
CCC1(C)CCC1
|
C1CCC1
| 96.129
| 27.6338
| 0.5346
| 1
| 1
|
50,994
| 2.07768
| 1.29936
| 0.91711
| 5.9932
| 69.96
| -0.2883
| -0.0131
| 0.2752
| 1,261.0576
| 0.12232
| -437.90157
| -437.892671
| -437.891727
| -437.936045
| 31.559
|
O=COC1(CC#N)CC1
|
N#CCC1(OC=O)CC1
| false
|
CCCC1(CCC)CC1
|
C1CC1
| 125.127
| 29.344
| 0.60568
| 3
| 0
|
15,317
| 3.26225
| 1.44366
| 1.10225
| 4.5791
| 63.49
| -0.2589
| -0.0398
| 0.2191
| 1,040.6809
| 0.116823
| -399.794531
| -399.786361
| -399.785417
| -399.82852
| 27.739
|
O=CCC1CN1C=O
|
O=CCC1CN1C=O
| true
|
CCCC1CC1CC
|
C1CN1
| 113.116
| 27.239
| -0.584
| 2
| 0
|
80,594
| 2.73736
| 1.45398
| 1.37054
| 3.555
| 68.21
| -0.2284
| 0.0411
| 0.2695
| 1,013.5657
| 0.136548
| -455.132403
| -455.124046
| -455.123102
| -455.165576
| 31.791
|
NC(=O)N1CC2C(O)C12
|
NC(=O)N1CC2C(O)C21
| false
|
CC(C)C1CC2C(C)C12
|
C1NC2CC12
| 128.131
| 29.5742
| -1.26
| 2
| 2
|
45,935
| 2.86892
| 1.43412
| 1.01021
| 3.6681
| 63.78
| -0.252
| -0.1002
| 0.1518
| 1,089.945
| 0.100732
| -473.882034
| -473.874145
| -473.873201
| -473.915274
| 28.513
|
O=C1CC(=O)C(=O)CN1
|
O=C1CC(=O)C(=O)CN1
| true
|
CC1CCC(C)C(C)C1
|
O=C1CC(=O)C(=O)CN1
| 127.099
| 27.6407
| -1.3555
| 3
| 1
|
52,392
| 6.10198
| 0.51624
| 0.49548
| 2.8436
| 88.1
| -0.247
| -0.0185
| 0.2286
| 2,213.2919
| 0.204655
| -388.296006
| -388.28589
| -388.284946
| -388.332862
| 35.98
|
O=CCCCC1CCC1
|
O=CCCCC1CCC1
| true
|
CCCCCC1CCC1
|
C1CCC1
| 126.199
| 37.256
| 2.1557
| 1
| 0
|
74,264
| 2.50384
| 1.45555
| 1.15759
| 2.9074
| 77.6
| -0.2384
| -0.0055
| 0.2329
| 1,152.8774
| 0.158216
| -419.283375
| -419.273933
| -419.272989
| -419.317117
| 35.035
|
CC1=NC(C)(C)C(=O)N1
|
CC1=NC(C)(C)C(=O)N1
| true
|
CC1CC(C)C(C)(C)C1
|
O=C1CN=CN1
| 126.159
| 35.3307
| 0.3132
| 2
| 1
|
54,238
| 2.41355
| 1.51701
| 1.28299
| 1.7223
| 61.37
| -0.2492
| -0.0158
| 0.2333
| 1,017.401
| 0.112806
| -491.127401
| -491.118619
| -491.117675
| -491.161475
| 31.497
|
NC(=O)C1(N)COC1=O
|
NC(=O)C1(N)COC1=O
| true
|
CC(C)C1(C)CCC1C
|
O=C1CCO1
| 130.103
| 27.0718
| -2.274
| 4
| 2
|
81,342
| 2.66567
| 1.36751
| 1.11993
| 1.904
| 85.19
| -0.2141
| 0.0189
| 0.233
| 1,217.5289
| 0.181286
| -387.062293
| -387.053162
| -387.052218
| -387.095623
| 34.828
|
CC1C2OC1C(C)=C2C
|
CC1=C(C)C2OC1C2C
| false
|
CC1C(C)C2CC1C2C
|
C1=CC2CC1O2
| 124.183
| 36.199
| 1.7399
| 1
| 0
|
14,499
| 3.7837
| 2.00096
| 1.55055
| 1.1042
| 71.14
| -0.253
| 0.0359
| 0.289
| 836.7539
| 0.129837
| -346.511987
| -346.504825
| -346.503881
| -346.542838
| 28.625
|
OC1(C#C)C2CC1C2
|
C#CC1(O)C2CC1C2
| false
|
CCC1(C)C2CC1C2
|
C1C2CC1C2
| 108.14
| 29.9968
| 0.3905
| 1
| 1
|
45,692
| 3.69088
| 1.41686
| 1.08012
| 4.3708
| 70.99
| -0.2325
| 0.0116
| 0.2441
| 1,063.9006
| 0.127707
| -434.087071
| -434.079919
| -434.078975
| -434.118751
| 27.832
|
O=C1CN=C2NCC2N1
|
O=C1CN=C2NCC2N1
| true
|
CC1CCC2CCC2C1
|
O=C1CN=C2NCC2N1
| 125.131
| 32.2354
| -1.5135
| 3
| 2
|
130,667
| 3.21586
| 1.6572
| 1.09363
| 4.5888
| 72.34
| -0.2739
| -0.1613
| 0.1126
| 953.7054
| 0.053342
| -430.395031
| -430.38787
| -430.386926
| -430.426937
| 25.397
|
O=C1N=NOC=C1C#N
|
N#Cc1connc1=O
| false
|
CCC1CCCCC1C
|
O=c1cconn1
| 123.071
| 25.283
| -0.69852
| 5
| 0
|
125,695
| 3.37014
| 1.1475
| 0.87148
| 3.209
| 65.67
| -0.2604
| -0.0225
| 0.2379
| 1,238.4089
| 0.101033
| -470.030857
| -470.022528
| -470.021584
| -470.064999
| 28.403
|
CC1=NNN=C1OC=O
|
Cc1n[nH]nc1OC=O
| false
|
CCCC1CCCC1C
|
c1cn[nH]n1
| 127.103
| 27.8117
| -0.35168
| 4
| 1
|
130,304
| 3.53628
| 1.67799
| 1.13933
| 1.7778
| 62.82
| -0.249
| -0.0506
| 0.1983
| 953.9378
| 0.079772
| -468.747542
| -468.741145
| -468.740201
| -468.778259
| 24.786
|
NC1=NOC2=C1ON=C2
|
Nc1noc2cnoc12
| false
|
CC1CCC2CCCC12
|
c1noc2cnoc12
| 125.087
| 28.4824
| 0.398
| 5
| 1
|
43,616
| 7.24859
| 0.60537
| 0.59544
| 1.7898
| 90.3
| -0.2433
| -0.0307
| 0.2126
| 1,784.4893
| 0.109828
| -383.444276
| -383.435529
| -383.434585
| -383.478595
| 31.938
|
O=C1CC(C1)C#CC#C
|
C#CC#CC1CC(=O)C1
| false
|
CCCCC1CC(C)C1
|
O=C1CCC1
| 118.135
| 34.34
| 0.6021
| 1
| 0
|
103,381
| 2.78847
| 1.49775
| 1.26856
| 3.9531
| 70.18
| -0.2416
| 0.0523
| 0.2939
| 1,052.1018
| 0.159831
| -460.125326
| -460.117243
| -460.116299
| -460.157639
| 32.223
|
OCC1(O)C2CCC1O2
|
OCC1(O)C2CCC1O2
| true
|
CCC1(C)C2CCC1C2
|
C1CC2CC1O2
| 130.143
| 29.9306
| -0.729
| 3
| 2
|
88,979
| 2.91711
| 1.14036
| 0.90473
| 1.8418
| 79.69
| -0.2249
| 0.069
| 0.2938
| 1,341.6641
| 0.18049
| -424.174733
| -424.165228
| -424.164284
| -424.209681
| 36.014
|
CC1CC1OC1CC1O
|
CC1CC1OC1CC1O
| true
|
CC1CC1CC1CC1C
|
C1CC1OC1CC1
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
74,041
| 2.57908
| 1.49508
| 1.01008
| 0.2143
| 93.13
| -0.2129
| 0.032
| 0.2449
| 1,255.1456
| 0.20823
| -351.196235
| -351.187674
| -351.18673
| -351.229269
| 33.659
|
CC1=C2CCCC2CC1
|
CC1=C2CCCC2CC1
| true
|
CC1CCC2CCCC12
|
C1=C2CCCC2CC1
| 122.211
| 39.275
| 2.8968
| 0
| 0
|
129,834
| 3.97996
| 0.96537
| 0.81251
| 3.3665
| 77.18
| -0.2081
| 0.0333
| 0.2414
| 1,369.3537
| 0.124787
| -396.913869
| -396.905033
| -396.904089
| -396.94809
| 32.568
|
NC1=CC(CC#C)=NN1
|
C#CCc1cc(N)[nH]n1
| false
|
CCCC1CCC(C)C1
|
c1cn[nH]c1
| 121.143
| 35.5371
| 0.1676
| 2
| 2
|
116,062
| 3.54318
| 1.05891
| 0.85783
| 2.2701
| 77.3
| -0.2619
| 0.0169
| 0.2788
| 1,369.7418
| 0.171774
| -440.308126
| -440.299274
| -440.29833
| -440.342011
| 32.962
|
CCC1CC(=N)OCO1
|
CCC1CC(=N)OCO1
| true
|
CCC1CCCC(C)C1
|
N=C1CCOCO1
| 129.159
| 33.4597
| 1.13667
| 3
| 1
|
30,538
| 4.82389
| 0.89337
| 0.75681
| 6.9444
| 99.18
| -0.1665
| -0.0602
| 0.1063
| 1,422.4272
| 0.112311
| -453.951698
| -453.943177
| -453.942233
| -453.986962
| 30.644
|
NC=[NH+]C1=CC=C([O-])O1
|
NC=[NH+]c1ccc([O-])o1
| false
|
CCCC1CCC(C)C1
|
c1ccoc1
| 126.115
| 29.0281
| -1.9477
| 2
| 2
|
33,970
| 2.29357
| 1.81284
| 1.22612
| 2.167
| 80.21
| -0.2283
| 0.0093
| 0.2376
| 1,040.3149
| 0.13556
| -380.757006
| -380.749081
| -380.748137
| -380.78924
| 31.13
|
C#CC12CN1CC21CN1
|
C#CC12CN1CC21CN1
| true
|
CCC12CC1CC21CC1
|
C1C2N1CC21CN1
| 120.155
| 33.8707
| -0.9704
| 2
| 1
|
62,400
| 2.50332
| 1.79908
| 1.35757
| 3.3988
| 75
| -0.2852
| 0.0164
| 0.3017
| 986.1189
| 0.149451
| -401.949561
| -401.941931
| -401.940987
| -401.981254
| 30.591
|
OC1(C#N)C2CC1CC2
|
N#CC1(O)C2CCC1C2
| false
|
CCC1(C)C2CCC1C2
|
C1CC2CC1C2
| 123.155
| 31.3938
| 0.67098
| 2
| 1
|
38,767
| 3.14564
| 1.63165
| 1.2069
| 1.7348
| 76.64
| -0.2305
| -0.003
| 0.2274
| 1,021.7016
| 0.149845
| -401.897326
| -401.890354
| -401.88941
| -401.928402
| 28.491
|
C1C2C=CC3OC3CN12
|
C1=CC2CN2CC2OC12
| false
|
C1CC2CC2CC2CC12
|
C1=CC2CN2CC2OC12
| 123.155
| 33.162
| 0.0078
| 2
| 0
|
49,774
| 1.90467
| 1.78898
| 1.01246
| 3.011
| 79.92
| -0.2391
| -0.0305
| 0.2086
| 1,156.6901
| 0.134674
| -384.672961
| -384.664374
| -384.66343
| -384.706803
| 31.685
|
O=CC1C=CCC1C#C
|
C#CC1CC=CC1C=O
| false
|
CCC1CCCC1CC
|
C1=CCCC1
| 120.151
| 35.634
| 1.0108
| 1
| 0
|
77,410
| 2.56092
| 1.66619
| 1.35612
| 2.527
| 72.08
| -0.2305
| 0.0506
| 0.2811
| 1,007.3121
| 0.146385
| -439.009288
| -439.000811
| -438.999867
| -439.041654
| 33.12
|
CC12C(O)C1(O)C1CN21
|
CC12C(O)C1(O)C1CN12
| false
|
CC1C2(C)C3CC3C12C
|
C1C2C1N1CC21
| 127.143
| 29.8556
| -1.4515
| 3
| 2
|
26,157
| 2.53802
| 1.4141
| 0.9537
| 1.0674
| 78.38
| -0.2115
| 0.0168
| 0.2283
| 1,237.6013
| 0.15842
| -423.062407
| -423.053191
| -423.052247
| -423.096619
| 34.327
|
CC(O)C1=C(C)OC=C1
|
Cc1occc1C(C)O
| false
|
CC(C)C1CCCC1C
|
c1ccoc1
| 126.155
| 34.0788
| 1.64132
| 2
| 1
|
93,751
| 2.19189
| 1.62108
| 0.97867
| 5.5863
| 80.33
| -0.2126
| -0.0356
| 0.177
| 1,188.8011
| 0.147681
| -439.119943
| -439.110929
| -439.109985
| -439.153908
| 32.968
|
CC1=C(C=O)C(O)CN1
|
CC1=C(C=O)C(O)CN1
| true
|
CCC1C(C)CCC1C
|
C1=CNCC1
| 127.143
| 32.7735
| -0.5766
| 3
| 2
|
58,942
| 3.44941
| 1.23717
| 1.15647
| 1.912
| 77.8
| -0.2247
| 0.0668
| 0.2915
| 1,150.6127
| 0.170876
| -403.066242
| -403.057816
| -403.056872
| -403.09934
| 32.723
|
CC(O)C12CN3CC1C23
|
CC(O)C12CN3CC1C32
| false
|
CC(C)C12CC3CC1C32
|
C1C2C3CN1C23
| 125.171
| 32.9648
| -0.3188
| 2
| 1
|
22,798
| 2.60018
| 1.53386
| 0.9705
| 4.2345
| 76.14
| -0.2382
| -0.0528
| 0.1854
| 1,137.3673
| 0.114005
| -453.945884
| -453.938045
| -453.937101
| -453.978601
| 29.286
|
ON=C1C=CCNC1=O
|
O=C1NCC=CC1=NO
| false
|
CCC1CCCCC1C
|
N=C1C=CCNC1=O
| 126.115
| 31.3712
| -0.4974
| 3
| 2
|
5,296
| 5.25966
| 1.61943
| 1.2382
| 2.7114
| 56.61
| -0.2529
| -0.0254
| 0.2274
| 880.8911
| 0.085618
| -414.725688
| -414.718937
| -414.717992
| -414.756946
| 24.212
|
NC(=O)C1=COC=N1
|
NC(=O)c1cocn1
| false
|
CC(C)C1CCCC1
|
c1cocn1
| 112.088
| 25.0209
| -0.2265
| 3
| 1
|
35,948
| 3.2982
| 1.1902
| 0.91931
| 1.6927
| 83.82
| -0.2472
| -0.0007
| 0.2465
| 1,274.2315
| 0.159104
| -385.849236
| -385.840708
| -385.839764
| -385.882641
| 32.867
|
C#CC1OCCCC=C1
|
C#CC1C=CCCCO1
| false
|
CCC1CCCCCC1
|
C1=CCOCCC1
| 122.167
| 36.947
| 1.3548
| 1
| 0
|
128,938
| 7.15087
| 0.8011
| 0.73803
| 1.9098
| 65.6
| -0.2567
| -0.0129
| 0.2438
| 1,408.8841
| 0.090514
| -448.930434
| -448.922596
| -448.921651
| -448.964632
| 26.888
|
N#CCNC1=NC=NO1
|
N#CCNc1ncno1
| false
|
CCCCC1CCCC1
|
c1ncon1
| 124.103
| 28.4007
| 0.00508
| 5
| 1
|
95,841
| 2.61617
| 1.33667
| 1.11188
| 2.8921
| 71.6
| -0.2784
| 0.0128
| 0.2912
| 1,149.4064
| 0.148484
| -439.103789
| -439.095454
| -439.094509
| -439.136737
| 31.295
|
CC1CC(OCO1)C#N
|
CC1CC(C#N)OCO1
| false
|
CCC1CCCC(C)C1
|
C1COCOC1
| 127.143
| 30.517
| 0.66148
| 3
| 0
|
45,405
| 2.28443
| 1.82586
| 1.26576
| 4.9054
| 63.18
| -0.2695
| -0.0381
| 0.2314
| 966.5328
| 0.089938
| -452.735496
| -452.728248
| -452.727303
| -452.767477
| 26.592
|
O=C1OC2CNC12C#N
|
N#CC12NCC1OC2=O
| false
|
CCC12CCC1CC2C
|
O=C1OC2CNC12
| 124.099
| 26.2267
| -1.22262
| 4
| 1
|
68,726
| 2.51712
| 1.66315
| 1.30751
| 0.5663
| 71.88
| -0.2465
| 0.0089
| 0.2554
| 999.3132
| 0.109261
| -420.519019
| -420.511016
| -420.510072
| -420.551335
| 30.641
|
CC12OC1(C#C)C1OC21
|
C#CC12OC1(C)C1OC12
| false
|
CCC12CC1(C)C1CC12
|
O1C2C1C1OC21
| 122.123
| 29.715
| -0.0717
| 2
| 0
|
37,325
| 2.4171
| 2.32269
| 1.53534
| 1.0615
| 73.8
| -0.2262
| 0.0753
| 0.3015
| 897.4668
| 0.150377
| -401.888067
| -401.881554
| -401.88061
| -401.918561
| 27.64
|
C1C2C3OC3C3CN3C12
|
C1C2C3OC3C3CN3C12
| true
|
C1C2C3CC3C3CC3C12
|
C1C2C3OC3C3CN3C12
| 123.155
| 31.05
| -0.1599
| 2
| 0
|
19,904
| 4.37113
| 1.44412
| 1.3052
| 0.2243
| 78.05
| -0.2032
| 0.0799
| 0.2831
| 1,034.9747
| 0.177795
| -311.788593
| -311.781025
| -311.780081
| -311.820617
| 30.02
|
CCC1C2C3CC3C12
|
CCC1C2C3CC3C12
| true
|
CCC1C2C3CC3C12
|
C1C2C1C1CC21
| 108.184
| 32.358
| 1.9083
| 0
| 0
|
76,571
| 2.62419
| 1.1996
| 1.13876
| 1.3293
| 86.12
| -0.2184
| 0.0845
| 0.3029
| 1,269.7659
| 0.205723
| -388.291667
| -388.282087
| -388.281143
| -388.326408
| 36.079
|
CC1C(C)C11CCCO1
|
CC1C(C)C12CCCO2
| false
|
CC1C(C)C12CCCC2
|
C1COC2(C1)CC2
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
65,573
| 3.35039
| 1.03026
| 0.9559
| 3.1983
| 75.55
| -0.2427
| 0.0729
| 0.3156
| 1,309.6062
| 0.170465
| -440.223621
| -440.214819
| -440.213875
| -440.257619
| 33.041
|
OC1(CN2CC2)COC1
|
OC1(CN2CC2)COC1
| true
|
CC1(CC2CC2)CCC1
|
C1OCC1CN1CC1
| 129.159
| 32.2088
| -0.9367
| 3
| 1
|
2,897
| 5.08928
| 2.30726
| 2.09871
| 3.6235
| 49.58
| -0.2937
| 0.0129
| 0.3066
| 639.2745
| 0.091185
| -360.512793
| -360.506476
| -360.505532
| -360.544254
| 21.184
|
N#CC1OCCO1
|
N#CC1OCCO1
| true
|
CCC1CCCC1
|
C1COCO1
| 99.089
| 21.305
| -0.11712
| 3
| 0
|
14,577
| 4.85444
| 0.82859
| 0.73866
| 3.9663
| 71.07
| -0.2512
| 0.0314
| 0.2826
| 1,455.7915
| 0.1296
| -342.75159
| -342.74265
| -342.741706
| -342.78619
| 30.985
|
C#CCNCCC#N
|
C#CCNCCC#N
| true
|
CCCCCCCC
| 108.144
| 31.9327
| 0.12288
| 2
| 1
|
|
6,822
| 3.1328
| 1.75633
| 1.45118
| 3.7986
| 61.61
| -0.2756
| -0.0054
| 0.2702
| 890.5595
| 0.117197
| -399.787747
| -399.779678
| -399.778734
| -399.820205
| 29.204
|
CC1(O)COC1C#N
|
CC1(O)COC1C#N
| true
|
CCC1CCC1(C)C
|
C1COC1
| 113.116
| 25.9768
| -0.34022
| 3
| 1
|
85,538
| 2.39445
| 1.74924
| 1.17672
| 3.6031
| 71.9
| -0.237
| 0.007
| 0.2439
| 1,065.7643
| 0.148397
| -439.099082
| -439.091145
| -439.0902
| -439.131563
| 30.453
|
CC1OC(=O)CN2CC12
|
CC1OC(=O)CN2CC12
| true
|
CC1CC(C)C2CC2C1
|
O=C1CN2CC2CO1
| 127.143
| 30.915
| -0.3841
| 3
| 0
|
5,799
| 3.29054
| 1.35765
| 1.23083
| 3.3972
| 75.78
| -0.2369
| 0.0367
| 0.2737
| 1,127.2944
| 0.185658
| -366.315355
| -366.305021
| -366.304077
| -366.351217
| 37.342
|
CC(=O)NC(C)(C)C
|
CC(=O)NC(C)(C)C
| true
|
CC(C)CC(C)(C)C
| 115.176
| 33.5697
| 0.921
| 1
| 1
|
|
77,657
| 2.07826
| 1.38038
| 1.24494
| 3.5025
| 85.76
| -0.2372
| -0.0156
| 0.2217
| 1,189.3739
| 0.181073
| -387.089849
| -387.08042
| -387.079476
| -387.123649
| 35.46
|
CC1C2(C)CCC12C=O
|
CC1C2(C)CCC12C=O
| true
|
CCC12CCC1(C)C2C
|
C1CC2CC12
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
78,503
| 2.506
| 1.53903
| 1.27985
| 1.339
| 75.12
| -0.2295
| 0.0648
| 0.2943
| 1,074.8611
| 0.158243
| -422.96385
| -422.955328
| -422.954384
| -422.99629
| 33.695
|
CC1C2C3(O)CC1C23O
|
CC1C2CC3(O)C1C23O
| false
|
CC1C2CC3(C)C1C23C
|
C1C2CC3C1C23
| 126.155
| 30.6606
| -0.252
| 2
| 2
|
132,051
| 2.32152
| 1.82334
| 1.02766
| 2.6607
| 73.78
| -0.2144
| -0.0416
| 0.1728
| 1,074.0911
| 0.112159
| -461.951626
| -461.943807
| -461.942863
| -461.984017
| 29.411
|
CC1=C(F)C=COC1=N
|
Cc1c(F)ccoc1=N
| false
|
CC1CCCC(C)C1C
|
N=c1cccco1
| 127.118
| 29.2577
| 1.20659
| 2
| 1
|
111,492
| 2.41793
| 1.47061
| 1.05182
| 2.4463
| 76.9
| -0.2518
| 0.0676
| 0.3195
| 1,187.8396
| 0.183044
| -424.211617
| -424.20275
| -424.201806
| -424.245249
| 34.086
|
CC1CC2OC2C1CO
|
CC1CC2OC2C1CO
| true
|
CCC1C(C)CC2CC21
|
C1CC2OC2C1
| 128.171
| 33.0178
| 0.4021
| 2
| 1
|
4,517
| 3.66402
| 1.82278
| 1.22372
| 1.1873
| 56.41
| -0.1691
| 0.0576
| 0.2267
| 902.8649
| 0.096397
| -431.946686
| -431.938945
| -431.938001
| -431.978235
| 28.682
|
NC1=C(O)NC(O)=N1
|
Nc1nc(O)[nH]c1O
| false
|
CC1CC(C)C(C)C1
|
c1c[nH]cn1
| 115.092
| 26.3297
| -0.5969
| 4
| 4
|
52,803
| 1.9124
| 1.27126
| 0.85194
| 1.5095
| 84.86
| -0.2263
| 0.0305
| 0.2568
| 1,387.4133
| 0.131823
| -384.614663
| -384.604485
| -384.60354
| -384.652144
| 36.296
|
CC#CC1(O)CC1C#C
|
C#CC1CC1(O)C#CC
| false
|
CCCC1(C)CC1CC
|
C1CC1
| 120.151
| 35.3398
| 0.3939
| 1
| 1
|
77,225
| 3.37263
| 1.06952
| 0.91272
| 2.668
| 76.07
| -0.2489
| -0.0276
| 0.2213
| 1,262.7547
| 0.133548
| -421.788552
| -421.779494
| -421.778549
| -421.822895
| 33.121
|
OC1C(CC1C#C)C=O
|
C#CC1CC(C=O)C1O
| false
|
CCC1CC(CC)C1C
|
C1CCC1
| 124.139
| 32.5008
| -0.1845
| 2
| 1
|
67,386
| 2.84428
| 1.61454
| 1.43083
| 4.8625
| 71.79
| -0.2542
| 0.011
| 0.2652
| 976.8866
| 0.137361
| -421.847698
| -421.840555
| -421.839611
| -421.879112
| 28.298
|
CC12C3CC1OC(=O)C23
|
CC12C3CC1C2C(=O)O3
| false
|
CC1CC2CC3C1C23C
|
O=C1OC2CC3C1C23
| 124.139
| 29.584
| 0.5678
| 2
| 0
|
52,231
| 2.93655
| 0.91746
| 0.73854
| 4.3179
| 68.36
| -0.2688
| -0.0162
| 0.2525
| 1,458.2745
| 0.122356
| -475.029134
| -475.020059
| -475.019114
| -475.064781
| 30.652
|
O=COCC1CN1C=O
|
O=COCC1CN1C=O
| true
|
CCCCC1CC1CC
|
C1CN1
| 129.115
| 28.574
| -1
| 3
| 0
|
62,987
| 2.30766
| 1.58892
| 1.27366
| 1.5934
| 73.97
| -0.2453
| 0.0391
| 0.2844
| 1,050.4192
| 0.132533
| -421.748871
| -421.740068
| -421.739123
| -421.781824
| 33.878
|
CC1(O)C2OC2C1C#C
|
C#CC1C2OC2C1(C)O
| false
|
CCC1C2CC2C1(C)C
|
C1CC2OC12
| 124.139
| 31.6078
| -0.2322
| 2
| 1
|
59,748
| 2.69539
| 1.29927
| 1.08458
| 1.3351
| 70.84
| -0.248
| -0.0343
| 0.2137
| 1,178.9161
| 0.158506
| -460.182417
| -460.173486
| -460.172541
| -460.216262
| 33.312
|
CC(O)C1COCC1=O
|
CC(O)C1COCC1=O
| true
|
CC(C)C1CCCC1C
|
O=C1CCOC1
| 130.143
| 30.9968
| -0.4173
| 3
| 1
|
38,817
| 2.99238
| 1.77818
| 1.47361
| 1.7057
| 78.15
| -0.2334
| 0.0272
| 0.2606
| 950.1863
| 0.162569
| -385.897393
| -385.890644
| -385.8897
| -385.928383
| 27.929
|
C1C=CC2C3OC3CC12
|
C1=CC2C(C1)CC1OC12
| false
|
C1CC2CC3CC3C2C1
|
C1=CC2C(C1)CC1OC12
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
48,772
| 3.34801
| 1.415
| 1.24183
| 3.4428
| 75.79
| -0.2408
| -0.0216
| 0.2191
| 1,045.1073
| 0.148474
| -401.922624
| -401.915184
| -401.91424
| -401.954393
| 29.483
|
O=CC12CC1CC1CN21
|
O=CC12CC1CC1CN12
| false
|
CCC12CC1CC1CC12
|
C1C2CC2N2CC12
| 123.155
| 32.013
| 0.0319
| 2
| 0
|
20,461
| 4.87132
| 2.05814
| 1.48274
| 3.4326
| 59.95
| -0.2442
| -0.0424
| 0.2019
| 778.7973
| 0.097289
| -394.738543
| -394.732031
| -394.731086
| -394.769593
| 23.206
|
C1NCC2=C1ON=N2
|
C1NCc2onnc21
| false
|
C1CC2CCCC2C1
|
C1NCc2onnc21
| 111.104
| 24.8417
| -0.3272
| 4
| 1
|
124,273
| 3.86689
| 1.31746
| 0.98859
| 2.5891
| 70.76
| -0.2504
| -0.0891
| 0.1613
| 1,120.4782
| 0.100815
| -432.88822
| -432.880497
| -432.879553
| -432.921393
| 27.377
|
CC(=O)C1=NC=CN=N1
|
CC(=O)c1nccnn1
| false
|
CC(C)C1CCCCC1
|
c1cnncn1
| 123.115
| 29.8315
| 0.0742
| 4
| 0
|
118,029
| 3.56673
| 0.76944
| 0.6611
| 3.7078
| 69.21
| -0.2746
| 0.0081
| 0.2827
| 1,626.8937
| 0.144754
| -476.213322
| -476.20269
| -476.201746
| -476.249659
| 36.979
|
OCCC(O)C(O)C#N
|
N#CC(O)C(O)CCO
| false
|
CCCC(C)C(C)CC
| 131.131
| 29.3294
| -1.38582
| 4
| 3
|
|
55,968
| 2.98266
| 1.06885
| 0.92051
| 3.2226
| 76.7
| -0.243
| -0.0269
| 0.2161
| 1,333.3361
| 0.156552
| -423.059947
| -423.05038
| -423.049435
| -423.096269
| 33.946
|
CC(=O)CC1CCC1=O
|
CC(=O)CC1CCC1=O
| true
|
CC(C)CC1CCC1C
|
O=C1CCC1
| 126.155
| 33.029
| 0.9446
| 2
| 0
|
113,239
| 4.33791
| 0.79181
| 0.75282
| 2.7233
| 76.4
| -0.2605
| 0.0185
| 0.279
| 1,518.3047
| 0.158247
| -419.194213
| -419.18436
| -419.183416
| -419.229656
| 35.402
|
CC1(CC#N)NC1CO
|
CC1(CC#N)NC1CO
| true
|
CCCC1(C)CC1CC
|
C1CN1
| 126.159
| 32.6445
| -0.37712
| 3
| 2
|
25,971
| 5.01015
| 1.01739
| 0.97331
| 2.9215
| 64.08
| -0.2434
| -0.0124
| 0.231
| 1,209.8119
| 0.100149
| -473.878636
| -473.870559
| -473.869615
| -473.912834
| 27.806
|
CC(=O)OC1=CN=CO1
|
CC(=O)Oc1cnco1
| false
|
CC(C)CC1CCCC1
|
c1cocn1
| 127.099
| 27.812
| 0.5999
| 4
| 0
|
88,517
| 2.51492
| 1.27612
| 1.10664
| 3.0705
| 76.34
| -0.2471
| -0.0257
| 0.2214
| 1,192.6176
| 0.156929
| -423.005375
| -422.996175
| -422.995231
| -423.039805
| 33.733
|
CC1OC1C1(CC1)C=O
|
CC1OC1C1(C=O)CC1
| false
|
CCC1(C2CC2C)CC1
|
C1CC1C1CO1
| 126.155
| 32.066
| 0.7528
| 2
| 0
|
27,219
| 3.26657
| 1.56672
| 1.07105
| 1.4511
| 83.2
| -0.1793
| 0.0142
| 0.1936
| 1,083.5507
| 0.139148
| -380.909745
| -380.902082
| -380.901138
| -380.941976
| 29.962
|
NC1=C2CC=CC2=CN1
|
Nc1[nH]cc2c1CC=C2
| false
|
CC1CCC2CCCC12
|
C1=Cc2c[nH]cc2C1
| 120.155
| 37.9431
| 1.1662
| 1
| 2
|
93,460
| 3.00733
| 1.39245
| 0.98366
| 2.2555
| 76.42
| -0.2463
| 0.004
| 0.2503
| 1,180.8308
| 0.15024
| -435.334116
| -435.325608
| -435.324664
| -435.367513
| 31.427
|
CN1CCC(=N)NC1=O
|
CN1CCC(=N)NC1=O
| true
|
CC1CCC(C)C(C)C1
|
N=C1CCNC(=O)N1
| 127.147
| 33.5054
| 0.00877
| 2
| 2
|
103,401
| 2.29713
| 1.578
| 1.39844
| 2.5108
| 68.49
| -0.2306
| -0.036
| 0.1945
| 1,028.9974
| 0.132389
| -458.916496
| -458.90741
| -458.906465
| -458.950599
| 32.552
|
COC1(C)C2OC2C1=O
|
COC1(C)C(=O)C2OC21
| false
|
CCC1(C)C(C)C2CC21
|
O=C1CC2OC12
| 128.127
| 29.082
| -0.2584
| 3
| 0
|
58,293
| 2.95735
| 0.90557
| 0.73232
| 4.0967
| 72.05
| -0.235
| 0.0345
| 0.2694
| 1,537.2765
| 0.168595
| -477.456848
| -477.446202
| -477.445257
| -477.493107
| 38.833
|
CC(O)C(O)CC(N)=O
|
CC(O)C(O)CC(N)=O
| true
|
CC(C)CC(C)C(C)C
| 133.147
| 31.499
| -1.3965
| 3
| 3
|
|
104,275
| 2.33521
| 1.3468
| 1.09971
| 4.0603
| 65.11
| -0.2782
| -0.0056
| 0.2726
| 1,129.8661
| 0.122668
| -474.99876
| -474.989758
| -474.988814
| -475.032834
| 32.384
|
OCC1(O)COC1C#N
|
N#CC1OCC1(O)CO
| false
|
CCC1CCC1(C)CC
|
C1COC1
| 129.115
| 27.3886
| -1.36782
| 4
| 2
|
8,710
| 2.15753
| 1.66484
| 1.34397
| 1.0471
| 81.22
| -0.2455
| 0.0777
| 0.3232
| 1,139.7971
| 0.220584
| -351.408853
| -351.398121
| -351.397176
| -351.443925
| 39.293
|
CCC(C)(CC)OC
|
CCC(C)(CC)OC
| true
|
CCC(C)(CC)CC
| 116.204
| 35.996
| 2.2115
| 1
| 0
|
|
105,938
| 4.07724
| 1.27598
| 1.21439
| 0.2798
| 85.68
| -0.229
| 0.093
| 0.3219
| 1,135.6333
| 0.183933
| -349.889637
| -349.882096
| -349.881151
| -349.921608
| 30.816
|
CCC12C3C1C1CC3C21
|
CCC12C3C4CC3C1C42
| false
|
CCC12C3C4CC3C1C42
|
C1C2C3C1C1C2C31
| 120.195
| 34.791
| 1.9083
| 0
| 0
|
89,880
| 4.30345
| 0.87917
| 0.82194
| 3.9144
| 82.18
| -0.2478
| 0.0038
| 0.2516
| 1,456.7382
| 0.169936
| -403.137637
| -403.128626
| -403.127682
| -403.171745
| 33.534
|
CC1CC2(CN2C=O)C1
|
CC1CC2(C1)CN2C=O
| false
|
CCC1CC12CC(C)C2
|
C1CC2(C1)CN2
| 125.171
| 33.899
| 0.6271
| 1
| 0
|
9,780
| 2.99314
| 1.75622
| 1.34866
| 1.725
| 72.86
| -0.2537
| 0.0509
| 0.3046
| 979.2953
| 0.150571
| -347.754791
| -347.745768
| -347.744824
| -347.788285
| 33.346
|
CC(C#C)C1(C)CO1
|
C#CC(C)C1(C)CO1
| false
|
CCC(C)C1(C)CC1
|
C1CO1
| 110.156
| 32.354
| 1.0446
| 1
| 0
|
4,589
| 5.75745
| 1.53198
| 1.21145
| 2.9834
| 68.81
| -0.1947
| -0.0149
| 0.1798
| 929.9678
| 0.109523
| -378.784242
| -378.777417
| -378.776473
| -378.814822
| 26.725
|
NC1=NC=C(O)C=C1
|
Nc1ccc(O)cn1
| false
|
CC1CCC(C)CC1
|
c1ccncc1
| 110.116
| 30.3142
| 0.3694
| 3
| 2
|
31,655
| 3.64203
| 1.08047
| 0.84224
| 1.7629
| 76.88
| -0.1664
| 0.0623
| 0.2287
| 1,352.2953
| 0.146214
| -439.098783
| -439.088954
| -439.08801
| -439.134114
| 34.663
|
COC1=CN(C)C(O)=C1
|
COc1cc(O)n(C)c1
| false
|
CCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 127.143
| 33.6298
| 0.7393
| 3
| 1
|
78,706
| 2.98216
| 1.64315
| 1.45585
| 1.4711
| 75.63
| -0.2123
| 0.0051
| 0.2174
| 974.4402
| 0.14824
| -401.907329
| -401.899715
| -401.898771
| -401.938886
| 30.604
|
CC12C=CC3C(O)C1N23
|
CC12C=CC3C(O)C1N32
| false
|
CC1C2CCC3(C)C1C23
|
C1=CC2C3CC1N23
| 123.155
| 32.9668
| -0.2578
| 2
| 1
|
55,519
| 3.53218
| 1.04657
| 0.80797
| 7.5931
| 67.84
| -0.2455
| -0.0439
| 0.2016
| 1,317.6154
| 0.113503
| -487.335141
| -487.326412
| -487.325468
| -487.368811
| 32.226
|
NC(=[NH2+])NC(=N)C([O-])=O
|
N=C(NC(N)=[NH2+])C(=O)[O-]
| false
|
CC(C)CC(C)C(C)C
| 130.107
| 26.9892
| -4.62303
| 3
| 4
|
|
124,363
| 5.16772
| 0.99341
| 0.83766
| 3.7378
| 66.09
| -0.2462
| -0.042
| 0.2042
| 1,285.6717
| 0.100184
| -470.016013
| -470.007831
| -470.006887
| -470.050273
| 28.534
|
CC(=O)NC1=CON=N1
|
CC(=O)Nc1conn1
| false
|
CC(C)CC1CCCC1
|
c1conn1
| 127.103
| 28.6017
| 0.028
| 4
| 1
|
43,278
| 3.35381
| 1.73504
| 1.38579
| 3.6019
| 71.24
| -0.2405
| -0.0667
| 0.1738
| 912.1771
| 0.113149
| -420.551688
| -420.545271
| -420.544327
| -420.582336
| 26.104
|
O=C1C=CC23CC(O2)C13
|
O=C1C=CC23CC(O2)C13
| true
|
CC1CCC23CC(C2)C13
|
O=C1C=CC23CC(O2)C13
| 122.123
| 29.858
| 0.2828
| 2
| 0
|
52,145
| 5.35139
| 0.71601
| 0.70919
| 2.977
| 82.09
| -0.2246
| -0.0197
| 0.2049
| 1,625.8245
| 0.170146
| -403.07363
| -403.065037
| -403.064092
| -403.1083
| 31.813
|
O=CCCN1C2CC1C2
|
O=CCCN1C2CC1C2
| true
|
CCCCC1C2CC1C2
|
C1C2CC1N2
| 125.171
| 34.197
| 0.422
| 2
| 0
|
31,334
| 2.67751
| 1.2703
| 0.87772
| 4.4031
| 73.29
| -0.2424
| -0.0574
| 0.185
| 1,238.7443
| 0.112089
| -457.79259
| -457.784282
| -457.783338
| -457.826429
| 29.402
|
OCC1=C(OC=C1)C=O
|
O=Cc1occc1CO
| false
|
CCC1CCCC1CC
|
c1ccoc1
| 126.111
| 30.0183
| 0.5844
| 3
| 1
|
92,549
| 3.05071
| 1.42583
| 1.12052
| 0.9731
| 84.82
| -0.2381
| 0.0192
| 0.2573
| 1,162.5318
| 0.183925
| -387.091781
| -387.083717
| -387.082772
| -387.124245
| 32.162
|
CC1OC2CCC2C=C1
|
CC1C=CC2CCC2O1
| false
|
CC1CCC2CCC2C1
|
C1=CC2CCC2OC1
| 124.183
| 36.199
| 1.7399
| 1
| 0
|
102,135
| 2.42387
| 0.83476
| 0.64366
| 4.3693
| 89.16
| -0.26
| 0.0258
| 0.2858
| 1,745.3165
| 0.168482
| -366.016963
| -366.00591
| -366.004966
| -366.055389
| 37.57
|
CCC(CC#N)C#CC
|
CC#CC(CC)CC#N
| false
|
CCCC(CC)CCC
| 121.183
| 37.461
| 1.94958
| 1
| 0
|
|
113,055
| 3.24505
| 0.9791
| 0.81709
| 3.2995
| 79.51
| -0.2441
| -0.0284
| 0.2157
| 1,463.268
| 0.18144
| -424.23945
| -424.229679
| -424.228735
| -424.274612
| 35.712
|
CCC1CC(CO)C1=O
|
CCC1CC(CO)C1=O
| true
|
CCC1CC(CC)C1C
|
O=C1CCC1
| 128.171
| 33.9808
| 0.5939
| 2
| 1
|
25,771
| 3.90686
| 1.09792
| 0.86621
| 2.3123
| 80.54
| -0.2301
| -0.0472
| 0.1829
| 1,316.2275
| 0.135812
| -418.088442
| -418.079445
| -418.078501
| -418.123082
| 31.778
|
CC(=O)C1=NC(C)=CN1
|
CC(=O)c1nc(C)c[nH]1
| false
|
CC1CCC(C(C)C)C1
|
c1c[nH]cn1
| 124.143
| 33.3292
| 0.92072
| 2
| 1
|
82,903
| 3.08069
| 1.8787
| 1.59871
| 1.3925
| 77.36
| -0.2052
| 0.0917
| 0.2968
| 920.4272
| 0.174976
| -403.121996
| -403.115443
| -403.114499
| -403.152539
| 28.249
|
CN1C2CC3OC2CC13
|
CN1C2CC3OC2CC31
| false
|
CC1C2CC3CC2CC31
|
C1C2NC3CC2OC13
| 125.171
| 33.234
| 0.2302
| 2
| 0
|
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