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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
105,247
| 2.66625
| 1.27918
| 1.00696
| 2.1388
| 74.75
| -0.2484
| 0.0711
| 0.3196
| 1,238.9928
| 0.170175
| -440.234772
| -440.225433
| -440.224489
| -440.268799
| 34.9
|
CC1OC1(CO)C1CN1
|
CC1OC1(CO)C1CN1
| true
|
CCC1(C2CC2)CC1C
|
C1NC1C1CO1
| 129.159
| 32.1545
| -0.892
| 3
| 2
|
58,197
| 2.64753
| 0.98664
| 0.8692
| 3.4751
| 82.54
| -0.2963
| 0.0117
| 0.308
| 1,446.1158
| 0.191675
| -404.367626
| -404.356613
| -404.355668
| -404.40377
| 39.999
|
CC(C)C(C)C(O)C#N
|
CC(C)C(C)C(O)C#N
| true
|
CCC(C)C(C)C(C)C
| 127.187
| 35.6218
| 1.16298
| 2
| 1
|
|
25,558
| 4.2616
| 0.92881
| 0.82534
| 5.7162
| 72.93
| -0.2299
| 0.0107
| 0.2407
| 1,355.9826
| 0.125989
| -434.090763
| -434.082492
| -434.081547
| -434.125484
| 29.082
|
N=COCC1=CN=CN1
|
N=COCc1cnc[nH]1
| false
|
CCCCC1CCCC1
|
c1c[nH]cn1
| 125.131
| 32.1604
| 0.53337
| 3
| 2
|
98,462
| 2.22743
| 1.29526
| 0.95449
| 1.7017
| 75.83
| -0.2554
| -0.0229
| 0.2324
| 1,305.4459
| 0.169684
| -440.280731
| -440.270836
| -440.269892
| -440.315901
| 35.878
|
CCC(=O)C1(CO)CN1
|
CCC(=O)C1(CO)CN1
| true
|
CCC(C)C1(CC)CC1
|
C1CN1
| 129.159
| 33.1175
| -0.7002
| 3
| 2
|
47,785
| 2.27687
| 1.72389
| 1.18394
| 3.6345
| 67.05
| -0.2592
| -0.0069
| 0.2523
| 1,036.8133
| 0.112049
| -457.745847
| -457.737816
| -457.736872
| -457.778893
| 29.488
|
O=C1OCCOC1C#C
|
C#CC1OCCOC1=O
| false
|
CCC1CCCCC1C
|
O=C1COCCO1
| 126.111
| 29.532
| -0.4384
| 3
| 0
|
112,448
| 2.11282
| 1.56312
| 1.01222
| 3.7431
| 71.9
| -0.2633
| 0.0139
| 0.2772
| 1,209.8885
| 0.158773
| -460.215608
| -460.206571
| -460.205627
| -460.249633
| 32.92
|
COC1OC(=O)CC1C
|
COC1OC(=O)CC1C
| true
|
CCC1CC(C)CC1C
|
O=C1CCCO1
| 130.143
| 30.67
| 0.5419
| 3
| 0
|
120,891
| 5.82325
| 0.69191
| 0.66854
| 2.249
| 84.63
| -0.2146
| 0.0833
| 0.2979
| 1,763.4178
| 0.192763
| -404.300486
| -404.290931
| -404.289987
| -404.33546
| 35.239
|
CCCN1CC2(CO2)C1
|
CCCN1CC2(CO2)C1
| true
|
CCCC1CC2(CC2)C1
|
C1NCC12CO2
| 127.187
| 35.414
| 0.481
| 2
| 0
|
12,654
| 3.01536
| 2.11414
| 1.41123
| 3.0161
| 58.15
| -0.2373
| -0.1026
| 0.1346
| 860.2979
| 0.10545
| -419.697343
| -419.689753
| -419.688808
| -419.729793
| 26.835
|
CC1OCC(=O)C1=O
|
CC1OCC(=O)C1=O
| true
|
CC1CCC(C)C1C
|
O=C1COCC1=O
| 114.1
| 25.428
| -0.4567
| 3
| 0
|
13,442
| 3.57971
| 1.32387
| 1.20207
| 3.0952
| 67.24
| -0.2422
| 0.0109
| 0.2531
| 1,066.6076
| 0.140116
| -400.969129
| -400.960109
| -400.959164
| -401.004078
| 31.259
|
CC1C(O)C1OC=N
|
CC1C(O)C1OC=N
| true
|
CCCC1C(C)C1C
|
C1CC1
| 115.132
| 28.8275
| -0.01073
| 3
| 2
|
38,171
| 2.57336
| 1.89758
| 1.29975
| 2.1171
| 79.73
| -0.242
| 0.004
| 0.246
| 1,010.3224
| 0.161344
| -385.874343
| -385.867111
| -385.866167
| -385.906032
| 29.334
|
C1CC23OC2C=CCC13
|
C1=CC2OC23CCC3C1
| false
|
C1CC2CCC23CC3C1
|
C1=CC2OC23CCC3C1
| 122.167
| 34.085
| 1.4939
| 1
| 0
|
6,967
| 2.42483
| 2.21363
| 1.55216
| 1.4261
| 76.49
| -0.2314
| 0.0308
| 0.2622
| 938.3548
| 0.176118
| -349.029916
| -349.021187
| -349.020243
| -349.062452
| 33.407
|
CC1=CCCC1(C)O
|
CC1=CCCC1(C)O
| true
|
CC1CCCC1(C)C
|
C1=CCCC1
| 112.172
| 33.6148
| 1.4775
| 1
| 1
|
24,764
| 3.40544
| 1.69362
| 1.13109
| 3.0547
| 77.19
| -0.2054
| -0.0766
| 0.1288
| 987.8793
| 0.104251
| -399.600579
| -399.594076
| -399.593132
| -399.631428
| 25.77
|
O=C1C=CC2=C1NC=C2
|
O=C1C=Cc2cc[nH]c21
| false
|
CC1CCC2CCCC12
|
O=C1C=Cc2cc[nH]c21
| 119.123
| 34.1572
| 1.2242
| 1
| 1
|
128,440
| 4.64956
| 1.08467
| 0.8844
| 1.1662
| 67.2
| -0.2777
| -0.0626
| 0.2151
| 1,237.8511
| 0.100813
| -473.843371
| -473.835391
| -473.834447
| -473.876861
| 27.558
|
COC(=O)C1=CC=NO1
|
COC(=O)c1ccno1
| false
|
CCC(C)C1CCCC1
|
c1cnoc1
| 127.099
| 27.8425
| 0.4612
| 4
| 0
|
93,606
| 2.83709
| 1.27041
| 0.93594
| 3.7219
| 82.32
| -0.2504
| -0.0428
| 0.2077
| 1,247.6149
| 0.146828
| -401.985323
| -401.976132
| -401.975188
| -402.019517
| 32.957
|
CC1OCC(C#N)=C1C
|
CC1=C(C#N)COC1C
| false
|
CCC1CCC(C)C1C
|
C1=CCOC1
| 123.155
| 33.727
| 1.24518
| 2
| 0
|
67,793
| 3.1453
| 2.01096
| 1.49065
| 1.3617
| 75.15
| -0.2138
| 0.0212
| 0.235
| 884.2277
| 0.13716
| -384.634106
| -384.627598
| -384.626653
| -384.664309
| 28.429
|
OC12C=CC3C4C3C1C24
|
OC12C=CC3C4C3C1C42
| false
|
CC12CCC3C4C3C1C42
|
C1=CC2C3C4C1C4C23
| 120.151
| 31.5398
| 0.4091
| 1
| 1
|
102,108
| 1.81526
| 1.51595
| 1.00352
| 2.414
| 76.32
| -0.2339
| 0.0231
| 0.257
| 1,262.4683
| 0.16917
| -440.283538
| -440.273522
| -440.272578
| -440.319077
| 35.944
|
CCN(C=O)C1CC1O
|
CCN(C=O)C1CC1O
| true
|
CCC(CC)C1CC1C
|
C1CC1
| 129.159
| 32.8558
| -0.4021
| 2
| 1
|
123,680
| 4.08321
| 1.5787
| 1.23556
| 3.5953
| 66.48
| -0.2483
| -0.023
| 0.2253
| 941.2398
| 0.103385
| -436.651638
| -436.645604
| -436.64466
| -436.682056
| 24.031
|
C1C2OC2C2=C1C=NO2
|
c1noc2c1CC1OC21
| false
|
C1CC2CC3CC3C2C1
|
c1noc2c1CC1OC21
| 123.111
| 27.821
| 0.6706
| 3
| 0
|
102,452
| 1.65707
| 1.32525
| 0.92352
| 1.6366
| 73.02
| -0.2514
| -0.0992
| 0.1522
| 1,354.3387
| 0.155566
| -460.176946
| -460.166263
| -460.165318
| -460.213897
| 36.497
|
CCC(CO)C(=O)C=O
|
CCC(CO)C(=O)C=O
| true
|
CCC(C)C(CC)CC
| 130.143
| 31.9378
| -0.2271
| 3
| 1
|
|
82,599
| 3.72488
| 1.30095
| 1.23402
| 1.735
| 81.35
| -0.2432
| 0.0752
| 0.3184
| 1,108.0283
| 0.184646
| -387.054494
| -387.046805
| -387.04586
| -387.086166
| 31.725
|
CC1C2CC3C(O)C2C13
|
CC1C2CC3C(O)C2C13
| true
|
CC1C2CC3C(C)C2C13
|
C1C2CC3C1CC23
| 124.183
| 33.7478
| 0.8791
| 1
| 1
|
111,268
| 3.05795
| 1.28859
| 1.01324
| 2.2138
| 77.29
| -0.2208
| -0.0136
| 0.2072
| 1,222.3152
| 0.157242
| -423.009709
| -423.000356
| -422.999412
| -423.044062
| 33.772
|
COC1C2CC2(C)C1=O
|
COC1C(=O)C2(C)CC12
| false
|
CCC1C(C)C2(C)CC12
|
O=C1CC2CC12
| 126.155
| 32.018
| 0.6103
| 2
| 0
|
63,614
| 2.93621
| 1.05789
| 0.95587
| 2.0021
| 78.63
| -0.26
| -0.0588
| 0.2012
| 1,283.3009
| 0.132014
| -421.793001
| -421.783393
| -421.782449
| -421.827487
| 35.368
|
CC1(O)CC1C(=O)C#C
|
C#CC(=O)C1CC1(C)O
| false
|
CCC(C)C1CC1(C)C
|
C1CC1
| 124.139
| 32.5708
| -0.0404
| 2
| 1
|
7,052
| 6.33967
| 0.84029
| 0.76542
| 5.8934
| 71.14
| -0.2707
| 0.0147
| 0.2854
| 1,430.8545
| 0.116341
| -362.648802
| -362.639334
| -362.63839
| -362.684462
| 31.508
|
CC#CC(O)CC#N
|
CC#CC(O)CC#N
| true
|
CCCC(C)CCC
| 109.128
| 29.6868
| 0.28428
| 2
| 1
|
|
28,301
| 5.04836
| 1.23966
| 1.0014
| 1.6886
| 79.42
| -0.1794
| 0.0009
| 0.1803
| 1,125.2109
| 0.126132
| -400.785415
| -400.778128
| -400.777184
| -400.816861
| 28.884
|
OC1=CN2C=CCC2=C1
|
Oc1cc2n(c1)C=CC2
| false
|
CC1CC2CCCC2C1
|
C1=Cn2cccc2C1
| 121.139
| 35.1308
| 1.2205
| 2
| 1
|
245
| 8.34296
| 2.73401
| 2.06751
| 2.4787
| 46.25
| -0.2336
| -0.0146
| 0.2189
| 561.2611
| 0.08593
| -318.647923
| -318.641827
| -318.640883
| -318.67749
| 21.711
|
NC(=N)NC=O
|
N=C(N)NC=O
| false
|
CCCC(C)C
| 87.082
| 21.1138
| -1.37413
| 2
| 3
|
|
73,041
| 3.23421
| 1.10523
| 0.97079
| 4.7249
| 80.67
| -0.2571
| 0.0291
| 0.2863
| 1,269.8951
| 0.158888
| -382.040297
| -382.031539
| -382.030595
| -382.074252
| 32.779
|
CC12CCC1N2CC#N
|
CC12CCC1N2CC#N
| true
|
CCCC1C2CCC12C
|
C1CC2NC12
| 122.171
| 33.746
| 0.74668
| 2
| 0
|
67,413
| 2.77173
| 1.59504
| 1.30194
| 5.8686
| 71.46
| -0.2486
| -0.0012
| 0.2474
| 987.2355
| 0.113345
| -416.742404
| -416.735046
| -416.734101
| -416.774068
| 28.757
|
NC12C3CC1OC23C#N
|
N#CC12OC3CC1C32N
| false
|
CCC12CC3CC1C32C
|
C1C2OC3C1C23
| 122.127
| 28.2424
| -0.62142
| 3
| 1
|
95,371
| 2.55358
| 1.55755
| 1.11788
| 1.5515
| 83.99
| -0.2381
| 0.0749
| 0.313
| 1,177.4218
| 0.209014
| -388.320797
| -388.312552
| -388.311608
| -388.353624
| 32.863
|
CC1COC2CCCC12
|
CC1COC2CCCC12
| true
|
CC1CCC2CCCC12
|
C1CC2CCOC2C1
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
44,800
| 2.79038
| 1.56729
| 1.19542
| 1.8912
| 77.91
| -0.2231
| -0.0109
| 0.2122
| 1,069.0197
| 0.147532
| -401.90402
| -401.896102
| -401.895158
| -401.936773
| 30.462
|
O=C1CC2CC12N1CC1
|
O=C1CC2CC12N1CC1
| true
|
CC1CC2CC12C1CC1
|
O=C1CC2CC12N1CC1
| 123.155
| 32.035
| 0.0335
| 2
| 0
|
61,003
| 2.15461
| 1.34981
| 1.11613
| 1.5391
| 69.61
| -0.2596
| -0.0483
| 0.2112
| 1,168.987
| 0.131938
| -458.955358
| -458.945818
| -458.944874
| -458.991059
| 32.746
|
CC(C=O)C1OC1C=O
|
CC(C=O)C1OC1C=O
| true
|
CCC(C)C1CC1CC
|
C1CO1
| 128.127
| 29.953
| -0.2123
| 3
| 0
|
106,500
| 2.39024
| 1.65667
| 1.27086
| 1.3985
| 77.8
| -0.2379
| 0.0773
| 0.3153
| 1,091.5044
| 0.182279
| -424.198301
| -424.189613
| -424.188669
| -424.231423
| 33.659
|
COC12CC(C1)OC2C
|
COC12CC(C1)OC2C
| true
|
CCC12CC(CC1C)C2
|
C1OC2CC1C2
| 128.171
| 33.309
| 0.9527
| 2
| 0
|
17,245
| 4.70022
| 1.71406
| 1.62408
| 2.0568
| 67.57
| -0.2173
| 0.0812
| 0.2984
| 855.1491
| 0.142659
| -363.764236
| -363.757301
| -363.756357
| -363.795349
| 26.725
|
COC12CN3CC1C23
|
COC12CN3CC1C32
| false
|
CCC12CC3CC1C32
|
C1C2C3CN1C23
| 111.144
| 28.591
| -0.3008
| 2
| 0
|
28,035
| 3.96618
| 0.96895
| 0.84547
| 3.2495
| 81.05
| -0.2165
| 0.0212
| 0.2377
| 1,375.3707
| 0.135694
| -380.87333
| -380.86446
| -380.863515
| -380.908051
| 31.988
|
CC1=CN(CC#C)C=N1
|
C#CCn1cnc(C)c1
| false
|
CCCC1CCC(C)C1
|
c1c[nH]cn1
| 120.155
| 35.797
| 0.82472
| 2
| 0
|
12,378
| 2.90488
| 2.10623
| 1.30667
| 2.9933
| 72.72
| -0.2544
| 0.022
| 0.2764
| 961.7727
| 0.167362
| -365.092021
| -365.084254
| -365.08331
| -365.124098
| 29.629
|
CC1CCCOC1=N
|
CC1CCCOC1=N
| true
|
CC1CCCCC1C
|
N=C1CCCCO1
| 113.16
| 32.0767
| 1.41017
| 2
| 1
|
59,713
| 2.93685
| 1.25274
| 1.16567
| 0.7981
| 80.91
| -0.2303
| 0.0783
| 0.3085
| 1,193.4166
| 0.195533
| -404.335197
| -404.326408
| -404.325464
| -404.368414
| 34.616
|
CC(O)C1CCC2CN12
|
CC(O)C1CCC2CN21
| false
|
CC(C)C1CCC2CC21
|
C1CC2CN2C1
| 127.187
| 35.1968
| 0.2138
| 2
| 1
|
105,085
| 2.7652
| 1.2128
| 1.08789
| 2.6472
| 77.83
| -0.2316
| 0.0817
| 0.3133
| 1,238.4243
| 0.181074
| -424.190706
| -424.181322
| -424.180377
| -424.224885
| 35.905
|
CCC1(CO1)C1CC1O
|
CCC1(C2CC2O)CO1
| false
|
CCC1(C2CC2C)CC1
|
C1CC1C1CO1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
76,987
| 2.75984
| 1.39255
| 1.16804
| 1.3663
| 75.61
| -0.2383
| -0.0232
| 0.2151
| 1,110.3694
| 0.157052
| -423.001824
| -422.992641
| -422.991697
| -423.035537
| 34.185
|
CC1C(C=O)C2CC12O
|
CC1C(C=O)C2CC12O
| true
|
CCC1C(C)C2(C)CC12
|
C1CC2CC12
| 126.155
| 31.7748
| 0.2022
| 2
| 1
|
9,364
| 7.94919
| 0.73083
| 0.68062
| 2.8024
| 66.04
| -0.247
| -0.0116
| 0.2354
| 1,618.7786
| 0.14993
| -422.06967
| -422.059544
| -422.0586
| -422.106804
| 33.244
|
COCCC(=O)CO
|
COCCC(=O)CO
| true
|
CCCCC(C)CC
| 118.132
| 28.5858
| -0.4157
| 3
| 1
|
|
90,051
| 3.79884
| 1.3266
| 1.2265
| 3.8756
| 78.57
| -0.2269
| 0.0061
| 0.233
| 1,066.3814
| 0.146713
| -401.828257
| -401.820463
| -401.819519
| -401.86029
| 30.762
|
CC1CC23CC(N12)C3=O
|
CC1CC23CC(C2=O)N13
| false
|
CC1CC23CC(C2C)C13
|
O=C1C2CC13CCN23
| 123.155
| 32.061
| 0.1744
| 2
| 0
|
87,633
| 2.83074
| 1.20864
| 1.03938
| 3.7796
| 76.5
| -0.2362
| -0.017
| 0.2192
| 1,210.1068
| 0.156615
| -423.016233
| -423.006977
| -423.006033
| -423.050599
| 34.587
|
CC1C(=O)CC11CC1O
|
CC1C(=O)CC12CC2O
| false
|
CC1CC2(CC2C)C1C
|
O=C1CC2(CC2)C1
| 126.155
| 31.8448
| 0.3463
| 2
| 1
|
2,209
| 3.70002
| 2.44779
| 1.85398
| 0.2336
| 60.12
| -0.2487
| 0.0547
| 0.3035
| 755.893
| 0.146997
| -346.841836
| -346.833931
| -346.832986
| -346.87414
| 28.584
|
CC1OC(C)C1O
|
CC1OC(C)C1O
| true
|
CC1CC(C)C1C
|
C1COC1
| 102.133
| 26.0158
| 0.1545
| 2
| 1
|
12,816
| 3.24601
| 1.97713
| 1.56057
| 1.4352
| 74.45
| -0.2351
| 0.0884
| 0.3235
| 909.1024
| 0.178523
| -349.001974
| -348.994464
| -348.99352
| -349.033226
| 29.99
|
CC12CC1OCCC2
|
CC12CCCOC1C2
| false
|
CC12CCCCC1C2
|
C1COC2CC2C1
| 112.172
| 31.698
| 1.5754
| 1
| 0
|
49,732
| 2.38649
| 1.55925
| 1.48526
| 1.5227
| 80.21
| -0.2266
| -0.0331
| 0.1934
| 1,034.7048
| 0.172896
| -403.140301
| -403.132281
| -403.131337
| -403.172726
| 31.145
|
O=CC1C2CCCCN12
|
O=CC1C2CCCCN12
| true
|
CCC1C2CCCCC12
|
C1CCN2CC2C1
| 125.171
| 34.197
| 0.422
| 2
| 0
|
127,312
| 4.80063
| 0.77992
| 0.71304
| 2.9861
| 79.71
| -0.2329
| 0.0249
| 0.2578
| 1,601.2816
| 0.159712
| -419.226491
| -419.216925
| -419.215981
| -419.262762
| 33.288
|
CN1C=CC(CCO)=N1
|
Cn1ccc(CCO)n1
| false
|
CCCC1CCC(C)C1
|
c1cn[nH]c1
| 126.159
| 33.9978
| -0.0451
| 3
| 1
|
109,361
| 2.79674
| 1.30921
| 0.96831
| 2.9616
| 79.42
| -0.2342
| -0.0537
| 0.1804
| 1,245.9136
| 0.15916
| -423.056029
| -423.04723
| -423.046286
| -423.089837
| 32.461
|
CCC1=CCOCC1=O
|
CCC1=CCOCC1=O
| true
|
CCC1CCCCC1C
|
O=C1C=CCOC1
| 126.155
| 34.2
| 0.9221
| 2
| 0
|
44,016
| 4.51777
| 1.55679
| 1.3517
| 2.2181
| 72.4
| -0.2331
| -0.0231
| 0.21
| 922.369
| 0.126033
| -400.653242
| -400.647134
| -400.646189
| -400.683549
| 25.531
|
O=C1CC23CN4C2C1C34
|
O=C1CC23CN4C2C1C43
| false
|
CC1CC23CC4C2C1C43
|
O=C1CC23CN4C2C1C43
| 121.139
| 29.829
| -0.3582
| 2
| 0
|
59,340
| 2.8631
| 1.10792
| 0.85373
| 3.3967
| 84.95
| -0.2405
| 0.0379
| 0.2784
| 1,430.2832
| 0.192979
| -404.385125
| -404.374789
| -404.373845
| -404.420573
| 37.044
|
CC(C)C1CN(C)C1=O
|
CC(C)C1CN(C)C1=O
| true
|
CC(C)C1CC(C)C1C
|
O=C1CCN1
| 127.187
| 35.965
| 0.7306
| 1
| 0
|
60,197
| 3.22181
| 0.7583
| 0.66311
| 3.4092
| 88.21
| -0.2439
| -0.0155
| 0.2284
| 1,756.1118
| 0.203573
| -388.29993
| -388.289491
| -388.288546
| -388.336022
| 38.19
|
CC(C)CC1CC1C=O
|
CC(C)CC1CC1C=O
| true
|
CCC1CC1CC(C)C
|
C1CC1
| 126.199
| 37.116
| 1.8675
| 1
| 0
|
63,987
| 2.89701
| 1.43947
| 1.24956
| 2.2166
| 77.33
| -0.2405
| 0.0726
| 0.3131
| 1,099.6712
| 0.182775
| -424.226008
| -424.217441
| -424.216496
| -424.258823
| 33.809
|
CC1(O)CC2CCOC12
|
CC1(O)CC2CCOC21
| false
|
CC1(C)CC2CCCC21
|
C1CC2CCC2O1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
34,044
| 3.07734
| 1.41563
| 1.21124
| 4.098
| 69.59
| -0.2549
| 0.009
| 0.2639
| 1,040.1799
| 0.124786
| -437.863284
| -437.855623
| -437.854678
| -437.895759
| 28.934
|
N#CC12CC1OCCO2
|
N#CC12CC1OCCO2
| true
|
CCC12CCCCC1C2
|
C1COC2CC2O1
| 125.127
| 28.653
| 0.06788
| 3
| 0
|
915
| 5.64138
| 2.86433
| 1.89976
| 3.2154
| 61.04
| -0.2142
| -0.0473
| 0.167
| 626.3181
| 0.092406
| -323.407987
| -323.402581
| -323.401637
| -323.437096
| 20.68
|
N=C1OC=CC=C1
|
N=c1cccco1
| false
|
CC1CCCCC1
|
N=c1cccco1
| 95.101
| 24.5627
| 0.75907
| 2
| 1
|
39,137
| 3.32402
| 1.42334
| 1.26731
| 2.6312
| 78.82
| -0.2345
| 0.0736
| 0.3081
| 1,073.941
| 0.172978
| -403.116968
| -403.109427
| -403.108483
| -403.148944
| 30.334
|
C1CC2(C1)OCC1NC21
|
C1CC2(C1)OCC1NC12
| false
|
C1CC2(C1)CCC1CC12
|
C1CC2(C1)OCC1NC12
| 125.171
| 33.2457
| 0.2797
| 2
| 1
|
35,776
| 3.77914
| 1.21565
| 1.0305
| 0.5127
| 78.36
| -0.2241
| 0.0284
| 0.2525
| 1,166.7298
| 0.148281
| -401.875926
| -401.868031
| -401.867087
| -401.908376
| 30.834
|
C#CC1CN2CC2CO1
|
C#CC1CN2CC2CO1
| true
|
CCC1CCC2CC2C1
|
C1CN2CC2CO1
| 123.155
| 33.934
| -0.2974
| 2
| 0
|
130,498
| 4.01492
| 1.6547
| 1.17177
| 3.0229
| 76.56
| -0.2479
| -0.0447
| 0.2032
| 960.8868
| 0.105075
| -399.603982
| -399.598143
| -399.597199
| -399.634071
| 23.84
|
O1N=CC2=C1C=CC=C2
|
c1ccc2oncc2c1
| false
|
C1CCC2CCCC2C1
|
c1ccc2oncc2c1
| 119.123
| 34.009
| 1.8278
| 2
| 0
|
47,833
| 2.51063
| 1.5235
| 1.05769
| 3.2907
| 82.65
| -0.2478
| 0.0019
| 0.2497
| 1,166.9758
| 0.173361
| -403.160831
| -403.152684
| -403.151739
| -403.1935
| 31.971
|
N=C1CC=CCCCO1
|
N=C1CC=CCCCO1
| true
|
CC1CCCCCCC1
|
N=C1CC=CCCCO1
| 125.171
| 36.6697
| 1.72037
| 2
| 1
|
22,457
| 2.31399
| 0.94465
| 0.81137
| 0.5515
| 88.94
| -0.2384
| 0.0173
| 0.2557
| 1,596.4692
| 0.2147
| -405.524972
| -405.51352
| -405.512576
| -405.561778
| 41.556
|
CCC(C)C(CC)=NO
|
CCC(=NO)C(C)CC
| false
|
CCC(C)C(CC)CC
| 129.203
| 38.9675
| 2.2727
| 2
| 1
|
|
107,919
| 3.45429
| 1.18732
| 1.09043
| 1.4413
| 86.05
| -0.2303
| 0.0856
| 0.3159
| 1,251.5136
| 0.194347
| -367.160884
| -367.152187
| -367.151242
| -367.194017
| 34.051
|
CCC12CC3C1N2C3C
|
CCC12CC3C(C)N1C32
| false
|
CCC12CC3C(C)C1C32
|
C1C2CN3C1C23
| 123.199
| 36.218
| 1.2414
| 1
| 0
|
64,390
| 2.19359
| 1.52403
| 1.13346
| 1.5195
| 83.79
| -0.2553
| 0.0548
| 0.3102
| 1,175.2453
| 0.181279
| -387.077117
| -387.067627
| -387.066683
| -387.111747
| 36.936
|
CC1(O)CCCC1C#C
|
C#CC1CCCC1(C)O
| false
|
CCC1CCCC1(C)C
|
C1CCCC1
| 124.183
| 36.7978
| 1.1707
| 1
| 1
|
2,020
| 7.80016
| 1.90068
| 1.76453
| 2.6952
| 59.69
| -0.2499
| 0.0278
| 0.2777
| 728.0368
| 0.113588
| -324.558989
| -324.552833
| -324.551889
| -324.588867
| 23.568
|
N=C1CC2(CC2)O1
|
N=C1CC2(CC2)O1
| true
|
CC1CC2(CC2)C1
|
N=C1CC2(CC2)O1
| 97.117
| 25.3937
| 0.91657
| 2
| 1
|
70,808
| 2.89868
| 1.6213
| 1.25306
| 3.5655
| 72.76
| -0.2238
| 0.0017
| 0.2255
| 1,033.9706
| 0.133453
| -421.792689
| -421.784433
| -421.783489
| -421.825132
| 31.565
|
CC12OC3(C)C1C2C3=O
|
CC12OC3(C)C(C1=O)C23
| false
|
CC1C2C3C1(C)CC23C
|
O=C1C2OC3C1C23
| 124.139
| 29.882
| 0.3627
| 2
| 0
|
24,694
| 3.81446
| 1.59396
| 1.14601
| 4.0109
| 77.75
| -0.2209
| -0.0179
| 0.203
| 1,014.9378
| 0.129769
| -397.002444
| -396.995896
| -396.994952
| -397.033356
| 25.792
|
C1CC2=CN=CN=C2N1
|
c1ncc2c(n1)NCC2
| false
|
C1CCC2CCCC2C1
|
c1ncc2c(n1)NCC2
| 121.143
| 34.2257
| 0.4446
| 3
| 1
|
69,169
| 2.14959
| 1.87221
| 1.26733
| 4.787
| 77.46
| -0.2315
| -0.0139
| 0.2176
| 1,046.3494
| 0.147008
| -401.91056
| -401.902258
| -401.901314
| -401.943215
| 31.786
|
CC12CC1C(=O)C21CN1
|
CC12CC1C(=O)C21CN1
| true
|
CC1C2CC2(C)C12CC2
|
O=C1C2CC2C12CN2
| 123.155
| 31.9547
| -0.0627
| 2
| 1
|
64,438
| 2.17664
| 1.6425
| 1.20498
| 3.5945
| 82.16
| -0.234
| 0.0343
| 0.2683
| 1,147.5567
| 0.195686
| -404.410401
| -404.401198
| -404.400254
| -404.443961
| 35.698
|
CC1(C)CCCNC1=O
|
CC1(C)CCCNC1=O
| true
|
CC1CCCCC1(C)C
|
O=C1CCCCN1
| 127.187
| 36.0247
| 0.9226
| 1
| 1
|
69,887
| 2.81843
| 1.64766
| 1.20387
| 1.0109
| 72.48
| -0.2305
| 0.0103
| 0.2408
| 1,007.8823
| 0.109671
| -420.501594
| -420.493732
| -420.492788
| -420.533558
| 31.098
|
OC12CC1C1OC21C#C
|
C#CC12OC1C1CC12O
| false
|
CCC12CC1C1CC12C
|
C1C2C1C1OC21
| 122.123
| 29.4938
| -0.4782
| 2
| 1
|
72,928
| 2.55648
| 2.02291
| 1.54199
| 2.5746
| 73.41
| -0.2456
| 0.0652
| 0.3108
| 922.2398
| 0.161497
| -422.988616
| -422.981676
| -422.980731
| -423.019431
| 29.282
|
OC12COC1C1CC2C1
|
OC12COC1C1CC2C1
| true
|
CC12CCC1C1CC2C1
|
C1C2CC1C1OCC21
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
112,266
| 2.3753
| 1.17757
| 0.86236
| 1.8592
| 81.1
| -0.2269
| 0.0234
| 0.2503
| 1,417.8633
| 0.182253
| -420.401205
| -420.391232
| -420.390288
| -420.436698
| 35.815
|
CCC1OC(=N)C1NC
|
CCC1OC(=N)C1NC
| true
|
CCC1CC(C)C1CC
|
N=C1CCO1
| 128.175
| 35.7384
| 0.36047
| 3
| 2
|
85,996
| 2.54854
| 1.26335
| 1.16844
| 3.1709
| 72.26
| -0.2417
| -0.0217
| 0.2201
| 1,148.784
| 0.156332
| -460.159626
| -460.149826
| -460.148882
| -460.194226
| 35.839
|
CC1(CC(O)C1O)C=O
|
CC1(C=O)CC(O)C1O
| false
|
CCC1(C)CC(C)C1C
|
C1CCC1
| 130.143
| 30.8016
| -0.6829
| 3
| 2
|
86,267
| 1.84338
| 1.66072
| 1.15407
| 5.5538
| 76.2
| -0.2732
| 0.031
| 0.3042
| 1,156.8725
| 0.159074
| -419.210758
| -419.201429
| -419.200485
| -419.244484
| 35.225
|
CC1CC(N)C1(O)C#N
|
CC1CC(N)C1(O)C#N
| true
|
CCC1(C)C(C)CC1C
|
C1CCC1
| 126.159
| 32.3192
| -0.39182
| 3
| 2
|
77,901
| 2.07417
| 1.57494
| 1.37281
| 1.7594
| 70.92
| -0.2454
| 0.0624
| 0.3078
| 1,064.6336
| 0.157285
| -460.120333
| -460.110753
| -460.109808
| -460.154143
| 35.968
|
CC1C2C(O)C(O)C12O
|
CC1C2C(O)C(O)C12O
| true
|
CC1C(C)C2(C)C(C)C12
|
C1CC2CC12
| 130.143
| 29.6174
| -1.2812
| 3
| 3
|
44,661
| 3.02424
| 1.96563
| 1.75768
| 4.0854
| 69.11
| -0.241
| -0.0289
| 0.2121
| 824.351
| 0.115807
| -416.792611
| -416.786608
| -416.785664
| -416.822874
| 24.826
|
N=C1OC2C=CC3C2N13
|
N=C1OC2C=CC3C2N13
| true
|
CC1CC2CCC3C1C23
|
N=C1OC2C=CC3C2N13
| 122.127
| 31.1547
| -0.05743
| 2
| 1
|
65,797
| 2.20814
| 1.629
| 1.41598
| 2.9404
| 73.14
| -0.2451
| -0.0611
| 0.1841
| 997.0748
| 0.111014
| -420.617497
| -420.609228
| -420.608284
| -420.650442
| 31.169
|
OC1(CC=CC1=O)C#C
|
C#CC1(O)CC=CC1=O
| false
|
CCC1(C)CCCC1C
|
O=C1C=CCC1
| 122.123
| 32.5468
| -0.1203
| 2
| 1
|
2,233
| 4.98884
| 2.92558
| 2.31191
| 1.4069
| 56.62
| -0.2433
| 0.0173
| 0.2607
| 608.8823
| 0.114403
| -324.57608
| -324.570177
| -324.569233
| -324.605432
| 22.709
|
CC12CC1OC=N2
|
CC12CC1OC=N2
| true
|
CC12CCCC1C2
|
C1=NC2CC2O1
| 97.117
| 26.387
| 0.5759
| 2
| 0
|
60,920
| 3.77045
| 1.08691
| 0.90647
| 3.0887
| 66.72
| -0.2573
| -0.0371
| 0.2202
| 1,253.057
| 0.123797
| -475.037979
| -475.029428
| -475.028484
| -475.072549
| 29.796
|
OC(C=O)C1=NCCO1
|
O=CC(O)C1=NCCO1
| false
|
CCC(C)C1CCCC1
|
C1=NCCO1
| 129.115
| 30.3248
| -1.0251
| 4
| 1
|
107,659
| 3.05359
| 1.20442
| 1.02394
| 1.2394
| 85.06
| -0.2438
| 0.0795
| 0.3233
| 1,280.9777
| 0.207478
| -388.289112
| -388.280327
| -388.279383
| -388.322322
| 34.592
|
CCC12CC1COCC2
|
CCC12CCOCC1C2
| false
|
CCC12CCCCC1C2
|
C1CC2CC2CO1
| 126.199
| 36.267
| 1.823
| 1
| 0
|
33,262
| 5.4051
| 0.70641
| 0.68202
| 1.8711
| 82.61
| -0.2024
| 0.0443
| 0.2467
| 1,702.8093
| 0.171454
| -403.167823
| -403.15857
| -403.157626
| -403.20335
| 33.059
|
COCCN1C=CC=C1
|
COCCn1cccc1
| false
|
CCCCC1CCCC1
|
c1cc[nH]c1
| 125.171
| 36.308
| 1.1345
| 2
| 0
|
114,106
| 3.28646
| 1.18317
| 1.02749
| 2.1223
| 79.01
| -0.2358
| 0.0753
| 0.3111
| 1,257.3434
| 0.181192
| -424.1881
| -424.178958
| -424.178014
| -424.222031
| 34.275
|
COC1CC2(C)OCC12
|
COC1CC2(C)OCC12
| true
|
CCC1CC2(C)CCC12
|
C1CC2OCC12
| 128.171
| 33.261
| 0.8102
| 2
| 0
|
251
| 7.32032
| 2.08565
| 1.74516
| 3.9826
| 57.19
| -0.3161
| 0.0346
| 0.3507
| 713.1432
| 0.130632
| -250.585183
| -250.578
| -250.577056
| -250.615918
| 25.297
|
CC(C)CC#N
|
CC(C)CC#N
| true
|
CCCC(C)C
| 83.134
| 25.068
| 1.55608
| 1
| 0
|
|
109,567
| 2.1006
| 1.31299
| 0.93788
| 2.4689
| 84.23
| -0.2278
| -0.0198
| 0.208
| 1,365.139
| 0.191402
| -404.354069
| -404.343621
| -404.342677
| -404.389727
| 37.633
|
CCC1N(C)C(C)C1=O
|
CCC1C(=O)C(C)N1C
| false
|
CCC1C(C)C(C)C1C
|
O=C1CNC1
| 127.187
| 36.311
| 0.668
| 2
| 0
|
102,191
| 2.72705
| 0.99479
| 0.78337
| 1.9789
| 84.93
| -0.2499
| 0.0424
| 0.2923
| 1,486.5184
| 0.180541
| -387.039476
| -387.029423
| -387.028479
| -387.07481
| 37.371
|
OCC(CC#C)C1CC1
|
C#CCC(CO)C1CC1
| false
|
CCCC(CC)C1CC1
|
C1CC1
| 124.183
| 36.7498
| 1.0282
| 1
| 1
|
36,838
| 4.20482
| 0.93997
| 0.90285
| 2.0012
| 86
| -0.2221
| 0.0823
| 0.3044
| 1,395.9835
| 0.195824
| -367.119188
| -367.110958
| -367.110014
| -367.152751
| 32.351
|
C(C1CC1)C12CN(C1)C2
|
C1CC1CC12CN(C1)C2
| false
|
C1CC1CC12CC(C1)C2
|
C1CC1CC12CN(C1)C2
| 123.199
| 36.214
| 1.1021
| 1
| 0
|
77,761
| 2.16746
| 1.87488
| 1.16115
| 4.6149
| 74.18
| -0.2233
| 0.0113
| 0.2346
| 1,077.9258
| 0.144078
| -439.002808
| -438.993589
| -438.992645
| -439.036567
| 34.471
|
CN1C2C(=O)C1C2(C)O
|
CN1C2C(=O)C1C2(C)O
| true
|
CC1C2C(C)C1C2(C)C
|
O=C1C2CC1N2
| 127.143
| 30.9698
| -0.9973
| 3
| 1
|
39,177
| 2.53284
| 1.7217
| 1.4959
| 2.0705
| 73.28
| -0.218
| -0.0193
| 0.1987
| 951.2324
| 0.137563
| -421.827202
| -421.819881
| -421.818937
| -421.859078
| 28.404
|
C1C2COC3C4OC23C14
|
C1OC2C3OC24C1CC34
| false
|
C1CC2C3CC24C1CC34
|
C1OC2C3OC24C1CC34
| 124.139
| 28.941
| 0.1725
| 2
| 0
|
74,017
| 2.34151
| 1.94498
| 1.24955
| 1.0527
| 86.37
| -0.2141
| 0.0202
| 0.2343
| 1,059.9916
| 0.172818
| -365.9722
| -365.964457
| -365.963513
| -366.004126
| 31.023
|
CC1=C2CCC2C2NC12
|
CC1=C2CCC2C2NC12
| true
|
CC1C2CCC2C2CC12
|
C1=C2CCC2C2NC12
| 121.183
| 36.1357
| 1.0669
| 1
| 1
|
107,885
| 2.19751
| 1.89215
| 1.17878
| 1.5052
| 80.26
| -0.2076
| 0.065
| 0.2725
| 1,087.7849
| 0.170528
| -403.036918
| -403.028599
| -403.027655
| -403.069589
| 32.69
|
CN1C2C3CC2(CO)C13
|
CN1C2C3CC2(CO)C31
| false
|
CCC12CC3C1C(C)C32
|
C1C2C3NC2C13
| 125.171
| 32.9648
| -0.3188
| 2
| 1
|
24,082
| 7.60649
| 0.82071
| 0.74422
| 3.9249
| 64.96
| -0.2438
| -0.0072
| 0.2366
| 1,396.0337
| 0.09002
| -452.7712
| -452.763614
| -452.76267
| -452.804598
| 26.397
|
N#CCOC1=NC=CO1
|
N#CCOc1ncco1
| false
|
CCCCC1CCCC1
|
c1cocn1
| 124.099
| 27.611
| 0.57698
| 4
| 0
|
77,852
| 2.16249
| 1.66221
| 1.58203
| 2.65
| 71.93
| -0.2493
| -0.0141
| 0.2352
| 954.511
| 0.111605
| -416.717211
| -416.709239
| -416.708295
| -416.749546
| 30.546
|
OC1C2C(C#C)N2C1=N
|
C#CC1C2C(O)C(=N)N12
| false
|
CCC1C2C(C)C(C)C12
|
N=C1CC2CN12
| 122.127
| 31.9815
| -0.97583
| 2
| 2
|
66,337
| 2.55964
| 1.37914
| 1.29468
| 1.5373
| 76.5
| -0.2487
| 0.0026
| 0.2514
| 1,075.5828
| 0.134465
| -421.782832
| -421.774173
| -421.773229
| -421.815875
| 32.945
|
OC1(COCC=C1)C#C
|
C#CC1(O)C=CCOC1
| false
|
CCC1(C)CCCCC1
|
C1=CCOCC1
| 124.139
| 33.7418
| -0.0629
| 2
| 1
|
4,522
| 3.67807
| 1.70277
| 1.17623
| 1.6531
| 64.69
| -0.1659
| 0.061
| 0.2269
| 969.3354
| 0.119668
| -395.996174
| -395.987517
| -395.986573
| -396.029046
| 31.251
|
NC1=CC(O)=C(N)N1
|
Nc1cc(O)c(N)[nH]1
| false
|
CC1CC(C)C(C)C1
|
c1cc[nH]c1
| 113.12
| 31.2823
| -0.1153
| 3
| 4
|
88,553
| 3.62141
| 1.09254
| 1.06791
| 2.0301
| 75.47
| -0.2334
| 0.0698
| 0.3032
| 1,212.075
| 0.158109
| -422.95839
| -422.94997
| -422.949025
| -422.991804
| 31.776
|
CC1OC1C12CC1OC2
|
CC1OC1C12COC1C2
| false
|
CC1CC1C12CCC1C2
|
C1OC1C12COC1C2
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
14,347
| 4.21354
| 1.51271
| 1.30146
| 0.2099
| 81.06
| -0.2773
| 0.0773
| 0.3546
| 1,043.9283
| 0.202711
| -313.081185
| -313.073492
| -313.072547
| -313.113279
| 30.534
|
CC1CC2CCC2C1
|
CC1CC2CCC2C1
| true
|
CC1CC2CCC2C1
|
C1CC2CCC2C1
| 110.2
| 34.612
| 2.4425
| 0
| 0
|
101,257
| 2.64491
| 1.07486
| 0.88335
| 1.0328
| 83.17
| -0.2405
| 0.0762
| 0.3167
| 1,428.6317
| 0.202228
| -425.404919
| -425.393986
| -425.393042
| -425.440892
| 40.311
|
COC(C)C1CC1(C)O
|
COC(C)C1CC1(C)O
| true
|
CCC(C)C1CC1(C)C
|
C1CC1
| 130.187
| 35.2018
| 0.7922
| 2
| 1
|
116,152
| 2.37331
| 1.28785
| 0.88502
| 1.7688
| 75.34
| -0.2407
| 0.0805
| 0.3213
| 1,334.1429
| 0.182834
| -461.361937
| -461.352828
| -461.351884
| -461.395667
| 34.561
|
CC1COCC(CO)O1
|
CC1COCC(CO)O1
| true
|
CCC1CCCC(C)C1
|
C1COCCO1
| 132.159
| 32.2398
| -0.2174
| 3
| 1
|
130,603
| 3.54932
| 0.8623
| 0.71121
| 4.456
| 56
| -0.2675
| -0.1129
| 0.1546
| 1,428.9005
| 0.061177
| -488.758762
| -488.749074
| -488.74813
| -488.800256
| 28.841
|
O=C1C=CON=NC1=O
|
O=c1cconnc1=O
| false
|
CC1CCCCCC1C
|
O=c1cconnc1=O
| 126.071
| 26.838
| -1.21
| 5
| 0
|
130,641
| 3.17369
| 1.82041
| 1.17356
| 3.6202
| 68.28
| -0.2799
| -0.0505
| 0.2294
| 961.8112
| 0.104609
| -432.930079
| -432.923562
| -432.922618
| -432.961459
| 24.335
|
O=C1CCC2=NC=NN12
|
O=C1CCc2ncnn21
| false
|
CC1CCC2CCCC12
|
O=C1CCc2ncnn21
| 123.115
| 28.9695
| -0.1355
| 4
| 0
|
23,774
| 3.38006
| 2.49415
| 1.43515
| 3.7232
| 52.48
| -0.261
| -0.0843
| 0.1767
| 748.8031
| 0.060615
| -458.601676
| -458.595837
| -458.594893
| -458.631905
| 21.399
|
FC1=NC=COC1=O
|
O=c1occnc1F
| false
|
CC1CCCCC1C
|
O=c1cncco1
| 115.063
| 22.731
| 0.1739
| 3
| 0
|
779
| 10.34972
| 4.18995
| 2.98252
| 1.0079
| 30.02
| -0.3348
| -0.088
| 0.2469
| 377.0208
| 0.025718
| -373.17391
| -373.16979
| -373.168845
| -373.201448
| 13.622
|
O=C1ON=NO1
|
O=c1onno1
| false
|
CC1CCCC1
|
O=c1onno1
| 88.022
| 12.834
| -0.9772
| 5
| 0
|
84,387
| 2.12365
| 1.72671
| 1.11741
| 1.6806
| 81.7
| -0.2491
| 0.0109
| 0.26
| 1,131.859
| 0.158106
| -385.866125
| -385.857117
| -385.856173
| -385.899529
| 34.762
|
CC1C=CC(O)C1C#C
|
C#CC1C(C)C=CC1O
| false
|
CCC1C(C)CCC1C
|
C1=CCCC1
| 122.167
| 36.6338
| 0.8026
| 1
| 1
|
50,461
| 4.10994
| 1.01146
| 0.86261
| 2.2841
| 74.37
| -0.2634
| -0.039
| 0.2244
| 1,304.3398
| 0.148283
| -439.112879
| -439.104493
| -439.103549
| -439.146571
| 30.763
|
N=C1CCC(CO1)C=O
|
N=C1CCC(C=O)CO1
| false
|
CCC1CCC(C)CC1
|
N=C1CCCCO1
| 127.143
| 32.4667
| 0.58917
| 3
| 1
|
82,824
| 2.26944
| 1.95231
| 1.46155
| 1.5091
| 84.79
| -0.1991
| 0.0844
| 0.2835
| 1,029.8543
| 0.195296
| -367.160726
| -367.152622
| -367.151678
| -367.192636
| 33.07
|
CC1N2CC3CC1(C)C23
|
CC1N2CC3CC1(C)C32
| false
|
CC1C2CC3CC1(C)C32
|
C1C2CN3CC1C23
| 123.199
| 36.17
| 1.0989
| 1
| 0
|
4,966
| 3.32631
| 2.23191
| 1.34692
| 3.8062
| 70.21
| -0.2288
| -0.0164
| 0.2124
| 872.2308
| 0.120382
| -362.728149
| -362.721085
| -362.720141
| -362.759169
| 26.763
|
CC1=CC=NC=C1O
|
Cc1ccncc1O
| false
|
CC1CCCCC1C
|
c1ccncc1
| 109.128
| 30.6388
| 1.09562
| 2
| 1
|
114,308
| 2.31638
| 1.3466
| 1.14576
| 2.2087
| 71.06
| -0.2386
| 0.0479
| 0.2865
| 1,169.4275
| 0.157678
| -460.108408
| -460.099209
| -460.098265
| -460.142167
| 34.524
|
CC12C(O)C1OC2CO
|
CC12C(CO)OC1C2O
| false
|
CCC1CC2C(C)C12C
|
C1OC2CC12
| 130.143
| 29.8606
| -0.8731
| 3
| 2
|
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