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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
88,606
| 2.73998
| 1.2493
| 1.13076
| 1.5757
| 74.78
| -0.2234
| 0.0546
| 0.278
| 1,176.9791
| 0.169801
| -440.21539
| -440.205963
| -440.205019
| -440.249884
| 35.318
|
CN1CC1C1C(O)C1O
|
CN1CC1C1C(O)C1O
| true
|
CC1CC1C1C(C)C1C
|
C1CC1C1CN1
| 129.159
| 31.9216
| -1.348
| 3
| 2
|
132,590
| 3.14282
| 1.38832
| 0.96933
| 3.1241
| 73.15
| -0.2221
| -0.0343
| 0.1878
| 1,131.7081
| 0.113152
| -458.161024
| -458.15324
| -458.152296
| -458.19312
| 29.838
|
CC1=NC=C(F)N=C1N
|
Cc1ncc(F)nc1N
| false
|
CC1CCC(C)C(C)C1
|
c1cnccn1
| 127.122
| 31.1394
| 0.50632
| 3
| 1
|
78,983
| 2.69123
| 1.93954
| 1.49177
| 1.2623
| 77.83
| -0.2329
| 0.0754
| 0.3083
| 944.0594
| 0.159787
| -385.816459
| -385.809124
| -385.80818
| -385.84761
| 30.485
|
CC12C3C4C3C1C(O)C24
|
CC12C3C(O)C1C1C3C12
| false
|
CC1C2C3C4C1C2(C)C34
|
C1C2C3C1C1C2C31
| 122.167
| 31.5638
| 0.489
| 1
| 1
|
127,183
| 4.38045
| 1.09505
| 0.88094
| 2.717
| 69.85
| -0.2352
| -0.0222
| 0.213
| 1,224.4119
| 0.114668
| -450.149926
| -450.141857
| -450.140912
| -450.183666
| 28.415
|
CN(C=O)C1=NNN=C1
|
CN(C=O)c1cn[nH]n1
| false
|
CCC(C)C1CCCC1
|
c1cn[nH]n1
| 126.119
| 30.8497
| -0.6027
| 3
| 1
|
27,768
| 1.9969
| 1.8467
| 0.96514
| 3.0405
| 77.9
| -0.2083
| -0.0172
| 0.1911
| 1,169.6995
| 0.126264
| -434.135121
| -434.127188
| -434.126244
| -434.167483
| 30.498
|
CC1=CC(=N)NC(O)=N1
|
Cc1cc(=N)[nH]c(O)n1
| false
|
CC1CC(C)CC(C)C1
|
N=c1ccnc[nH]1
| 125.131
| 30.8442
| -0.09681
| 3
| 3
|
75,646
| 3.04368
| 1.57098
| 1.27339
| 3.4087
| 78.5
| -0.2424
| 0.0061
| 0.2485
| 1,030.6373
| 0.147979
| -401.848353
| -401.840752
| -401.839808
| -401.880332
| 29.661
|
CN1C(=O)C2C3CC12C3
|
CN1C(=O)C2C3CC21C3
| false
|
CC1C(C)C23CC(C2)C13
|
O=C1NC23CC(C2)C13
| 123.155
| 31.715
| 0.237
| 1
| 0
|
90,404
| 2.12689
| 1.4655
| 1.25899
| 0.217
| 93.39
| -0.237
| 0.0833
| 0.3203
| 1,227.4028
| 0.227558
| -352.340261
| -352.329986
| -352.329041
| -352.374304
| 40.012
|
CC1CC2C(C)(C)C12C
|
CC1CC2C(C)(C)C12C
| true
|
CC1CC2C(C)(C)C12C
|
C1CC2CC12
| 124.227
| 39.159
| 2.6885
| 0
| 0
|
133,173
| 3.22903
| 1.37752
| 0.97142
| 4.539
| 65.26
| -0.2613
| -0.0709
| 0.1903
| 1,109.525
| 0.087423
| -497.846529
| -497.838891
| -497.837947
| -497.879013
| 27.753
|
CC1=CC(=O)C(F)=NO1
|
Cc1cc(=O)c(F)no1
| false
|
CC1CCC(C)C(C)C1
|
O=c1cconc1
| 129.09
| 27.468
| 0.48232
| 3
| 0
|
90,188
| 4.03807
| 1.56772
| 1.41272
| 1.2947
| 78.85
| -0.2281
| 0.0916
| 0.3197
| 975.5237
| 0.1604
| -385.796366
| -385.789581
| -385.788637
| -385.827131
| 28.638
|
CC1OC23CC4C2C1C34
|
CC1OC23CC4C2C1C43
| false
|
CC1CC23CC4C2C1C43
|
C1OC23CC4C2C1C43
| 122.167
| 31.855
| 1.0396
| 1
| 0
|
7,831
| 3.16593
| 1.67702
| 1.17274
| 1.4901
| 63.86
| -0.2435
| 0.063
| 0.3065
| 1,005.6582
| 0.154618
| -422.073967
| -422.0661
| -422.065156
| -422.105782
| 30.264
|
OC1COCC(O)C1
|
OC1COCC(O)C1
| true
|
CC1CCCC(C)C1
|
C1CCOCC1
| 118.132
| 27.4496
| -0.8715
| 3
| 2
|
14,654
| 15.08505
| 0.62305
| 0.6051
| 2.5399
| 71.13
| -0.2645
| 0.0097
| 0.2742
| 1,758.5098
| 0.128611
| -379.928578
| -379.919294
| -379.91835
| -379.964438
| 30.341
|
CN=COCCC#N
|
CN=COCCC#N
| true
|
CCCCCCCC
| 112.132
| 30.598
| 0.57478
| 3
| 0
|
|
41,346
| 3.046
| 1.81604
| 1.52382
| 1.0687
| 73.53
| -0.2438
| 0.0758
| 0.3195
| 921.0787
| 0.162807
| -422.997128
| -422.990646
| -422.989702
| -423.027611
| 27.528
|
C1OC2CC3CC12CO3
|
C1C2CC3(CO2)COC13
| false
|
C1CC23CCC2CC1C3
|
C1C2CC3(CO2)COC13
| 126.155
| 31.147
| 0.5642
| 2
| 0
|
59,437
| 2.40169
| 1.305
| 1.11213
| 3.2492
| 79.72
| -0.2418
| 0.0444
| 0.2862
| 1,223.239
| 0.18214
| -420.426615
| -420.416763
| -420.415819
| -420.461027
| 37.076
|
CC(C)C1CN1C(N)=O
|
CC(C)C1CN1C(N)=O
| true
|
CC(C)C1CC1C(C)C
|
C1CN1
| 128.175
| 34.9154
| 0.4053
| 1
| 1
|
27,342
| 3.27227
| 1.37707
| 0.9692
| 6.0742
| 64.42
| -0.2329
| -0.0268
| 0.2061
| 1,097.8135
| 0.0891
| -493.740775
| -493.733226
| -493.732282
| -493.77268
| 28.72
|
OC1=CC(=O)C(O)=CO1
|
O=c1cc(O)occ1O
| false
|
CC1CCC(C)C(C)C1
|
O=c1ccocc1
| 128.083
| 28.3076
| 0.051
| 4
| 2
|
49,744
| 3.74594
| 1.41688
| 1.31421
| 3.9131
| 71.7
| -0.2367
| -0.0704
| 0.1663
| 968.7324
| 0.1115
| -416.666407
| -416.659428
| -416.658483
| -416.698252
| 26.98
|
O=CC1N=C2NC3C1C23
|
O=CC1N=C2NC3C2C13
| false
|
CCC1CC2CC3C1C23
|
C1N=C2NC3C1C23
| 122.127
| 31.1907
| -0.8162
| 3
| 1
|
109,375
| 2.29693
| 1.34874
| 0.89598
| 2.5323
| 81.27
| -0.2305
| 0.029
| 0.2595
| 1,319.769
| 0.182599
| -424.226539
| -424.217224
| -424.21628
| -424.260564
| 34.946
|
CC1COCC=C1CO
|
CC1COCC=C1CO
| true
|
CCC1CCCCC1C
|
C1=CCOCC1
| 128.171
| 35.1518
| 0.5714
| 2
| 1
|
131,692
| 2.65443
| 1.4851
| 0.95795
| 2.6591
| 67.11
| -0.2519
| -0.0665
| 0.1853
| 1,128.5836
| 0.100528
| -473.80689
| -473.798974
| -473.798029
| -473.839864
| 28.46
|
OCC1=CON=CC1=O
|
O=c1cnocc1CO
| false
|
CCC1CCCCC1C
|
O=c1cconc1
| 127.099
| 28.6958
| -0.4729
| 4
| 1
|
55,594
| 4.91942
| 0.77786
| 0.67448
| 2.8181
| 67.81
| -0.2675
| -0.0323
| 0.2352
| 1,585.6569
| 0.110445
| -491.152085
| -491.142509
| -491.141565
| -491.188028
| 31.925
|
CC(=O)NC(=O)OC=N
|
CC(=O)NC(=O)OC=N
| true
|
CCCC(C)CC(C)C
| 130.103
| 29.0814
| -0.13383
| 4
| 2
|
|
133,375
| 3.30548
| 1.36345
| 0.96565
| 1.7969
| 71.25
| -0.1967
| -0.0157
| 0.181
| 1,102.6728
| 0.102332
| -474.16798
| -474.160316
| -474.159372
| -474.199886
| 29.721
|
NC1=NNC(F)=CC1=N
|
N=c1cc(F)[nH]nc1N
| false
|
CC1CCC(C)C(C)C1
|
N=c1cc[nH]nc1
| 128.11
| 28.8128
| -0.38953
| 3
| 3
|
49,175
| 3.85349
| 1.19896
| 1.00864
| 4.0364
| 78.51
| -0.2377
| -0.0564
| 0.1813
| 1,161.3169
| 0.136748
| -421.827301
| -421.819782
| -421.818838
| -421.859398
| 29.084
|
O=CC1=CC2CC2OC1
|
O=CC1=CC2CC2OC1
| true
|
CCC1CCC2CC2C1
|
C1=CC2CC2OC1
| 124.139
| 31.994
| 0.5304
| 2
| 0
|
91,798
| 2.22501
| 1.68204
| 1.23737
| 1.4003
| 84.86
| -0.2518
| 0.0699
| 0.3217
| 1,138.7744
| 0.206012
| -388.300802
| -388.291538
| -388.290594
| -388.333856
| 36.819
|
CC1C(O)CC2CC12C
|
CC1C(O)CC2CC21C
| false
|
CC1CC2CC2(C)C1C
|
C1CC2CC2C1
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
2,766
| 4.68936
| 2.03885
| 1.53341
| 4.2351
| 62.93
| -0.2389
| 0.0262
| 0.2652
| 810.2092
| 0.136931
| -325.793131
| -325.78578
| -325.784836
| -325.825029
| 25.765
|
CC1CCN1C=O
|
CC1CCN1C=O
| true
|
CCC1CCC1C
|
C1CNC1
| 99.133
| 26.849
| 0.237
| 1
| 0
|
114,634
| 1.85694
| 1.77515
| 1.06991
| 2.1496
| 76.03
| -0.232
| 0.0564
| 0.2884
| 1,181.2945
| 0.1703
| -440.218859
| -440.209649
| -440.208705
| -440.252828
| 34.274
|
COC1CC2NC12CO
|
COC1CC2NC21CO
| false
|
CCC1CC2CC12CC
|
C1CC2NC12
| 129.159
| 32.1545
| -0.892
| 3
| 2
|
38,344
| 3.77814
| 1.40631
| 1.18966
| 3.3446
| 75.33
| -0.2312
| 0.0797
| 0.311
| 1,072.5248
| 0.160336
| -422.956419
| -422.94911
| -422.948166
| -422.988696
| 29.124
|
C1C2OC1C21CCCO1
|
C1COC2(C1)C1CC2O1
| false
|
C1CCC2(C1)C1CC2C1
|
C1COC2(C1)C1CC2O1
| 126.155
| 31.195
| 0.7067
| 2
| 0
|
39,347
| 2.80693
| 1.7415
| 1.30414
| 1.202
| 77.44
| -0.2347
| 0.0684
| 0.3031
| 1,016.6292
| 0.174711
| -403.137308
| -403.130004
| -403.129059
| -403.169003
| 29.326
|
C1CC2COCC22NC12
|
C1CC2NC23COCC13
| false
|
C1CC2CCC3CC23C1
|
C1CC2NC23COCC13
| 125.171
| 33.1977
| 0.1372
| 2
| 1
|
133,689
| 3.06253
| 0.89941
| 0.82007
| 1.3982
| 58.39
| -0.2635
| -0.0338
| 0.2297
| 1,358.8102
| 0.118014
| -569.414135
| -569.404616
| -569.403672
| -569.449898
| 32.896
|
CC(CC=O)C(F)(F)F
|
CC(CC=O)C(F)(F)F
| true
|
CCCC(C)C(C)(C)C
| 140.104
| 25.9
| 1.7738
| 1
| 0
|
|
51,780
| 2.68215
| 1.17908
| 0.91197
| 2.8809
| 70.77
| -0.2447
| -0.0418
| 0.2029
| 1,259.5762
| 0.135929
| -455.145761
| -455.136943
| -455.135999
| -455.180585
| 31.021
|
O=CNC1CNC1C=O
|
O=CNC1CNC1C=O
| true
|
CCCC1CCC1CC
|
C1CNC1
| 128.131
| 30.8424
| -1.7283
| 3
| 2
|
37,194
| 2.68636
| 2.01435
| 1.70867
| 1.7219
| 76.89
| -0.2233
| 0.059
| 0.2823
| 895.9766
| 0.16077
| -385.791082
| -385.784316
| -385.783372
| -385.821651
| 28.858
|
C1C2C1C13CCC21CO3
|
C1C2C1C13CCC21CO3
| true
|
C1C2C1C13CCC21CC3
|
C1C2C1C13CCC21CO3
| 122.167
| 31.947
| 1.1853
| 1
| 0
|
122,557
| 3.01252
| 1.09728
| 0.93209
| 1.9959
| 82.46
| -0.2349
| 0.082
| 0.3169
| 1,351.0192
| 0.193965
| -404.287663
| -404.278392
| -404.277448
| -404.322725
| 34.542
|
CCOCC1CC2CN12
|
CCOCC1CC2CN12
| true
|
CCCCC1CC2CC12
|
C1CN2CC12
| 127.187
| 35.392
| 0.4794
| 2
| 0
|
3,950
| 7.91049
| 1.94575
| 1.59197
| 3.1745
| 48.47
| -0.2746
| -0.0415
| 0.2331
| 703.8412
| 0.07826
| -376.540686
| -376.53454
| -376.533596
| -376.571056
| 21.361
|
OCC1=CN=NO1
|
OCc1cnno1
| false
|
CCC1CCCC1
|
c1conn1
| 100.077
| 20.2208
| -0.4381
| 4
| 1
|
10,265
| 2.58102
| 1.70826
| 1.29362
| 2.6396
| 70.59
| -0.233
| -0.0305
| 0.2026
| 1,008.675
| 0.138226
| -363.812567
| -363.803181
| -363.802237
| -363.846633
| 32.983
|
CN(C)C(C=O)C#C
|
C#CC(C=O)N(C)C
| false
|
CCC(CC)C(C)C
| 111.144
| 32.372
| -0.2513
| 2
| 0
|
|
121,418
| 4.16898
| 0.80844
| 0.71201
| 1.539
| 75.52
| -0.2351
| 0.0788
| 0.3139
| 1,588.1146
| 0.183168
| -461.35338
| -461.344196
| -461.343251
| -461.387856
| 34.009
|
OCCC1COCCO1
|
OCCC1COCCO1
| true
|
CCCC1CCCCC1
|
C1COCCO1
| 132.159
| 32.2618
| -0.2158
| 3
| 1
|
129,942
| 3.35203
| 1.69745
| 1.12836
| 3.4362
| 66.93
| -0.2134
| -0.0254
| 0.1879
| 976.6371
| 0.09168
| -452.721479
| -452.714811
| -452.713866
| -452.752452
| 25.861
|
NC1=COC2=C1ON=C2
|
Nc1coc2cnoc12
| false
|
CC1CCC2CCCC12
|
c1cc2oncc2o1
| 124.099
| 30.6874
| 1.003
| 4
| 1
|
12,944
| 2.7503
| 2.16585
| 1.68857
| 1.8874
| 62.9
| -0.2465
| 0.0103
| 0.2568
| 829.9892
| 0.11765
| -399.763365
| -399.75579
| -399.754846
| -399.794958
| 28.404
|
CC1C2OC(=N)C12O
|
CC1C2OC(=N)C12O
| true
|
CC1CC2C(C)C12C
|
N=C1OC2CC12
| 113.116
| 26.7135
| -0.25673
| 3
| 2
|
83,519
| 2.78435
| 1.76598
| 1.58016
| 1.1685
| 72.48
| -0.2459
| 0.0881
| 0.3339
| 938.7015
| 0.161684
| -423.008306
| -423.001333
| -423.000389
| -423.039268
| 28.852
|
CC1C2COC1C1OC21
|
CC1C2COC1C1OC21
| true
|
CC1C2CCC1C1CC21
|
C1OC2CC1C1OC21
| 126.155
| 31.055
| 0.4185
| 2
| 0
|
7,932
| 3.54338
| 1.92596
| 1.3301
| 0.6639
| 65.78
| -0.2471
| 0.0057
| 0.2527
| 898.8864
| 0.12039
| -396.024741
| -396.017384
| -396.01644
| -396.056505
| 27.414
|
CC1OC(=N)NC1=N
|
CC1OC(=N)NC1=N
| true
|
CC1CC(C)C(C)C1
|
N=C1COC(=N)N1
| 113.12
| 29.1361
| -0.09326
| 3
| 3
|
54,198
| 2.85587
| 1.41854
| 1.25959
| 4.9762
| 70.97
| -0.2439
| 0.0208
| 0.2647
| 1,061.3475
| 0.148088
| -439.084837
| -439.076757
| -439.075813
| -439.11739
| 31.302
|
CC1([NH2+]C2CC12)C([O-])=O
|
CC1(C(=O)[O-])[NH2+]C2CC21
| false
|
CC(C)C1(C)CC2CC21
|
C1[NH2+]C2CC12
| 127.143
| 27.2324
| -2.5395
| 2
| 1
|
105,912
| 2.30973
| 1.85782
| 1.25773
| 1.7662
| 71.54
| -0.226
| 0.0567
| 0.2827
| 1,028.2697
| 0.147045
| -438.967023
| -438.958804
| -438.95786
| -438.999842
| 31.233
|
COC12C(O)C3C1NC23
|
COC12C(O)C3C1NC32
| false
|
CCC12C(C)C3C1CC32
|
C1C2C3NC2C13
| 127.143
| 29.9485
| -1.2837
| 3
| 2
|
2,768
| 4.18575
| 2.18268
| 1.61203
| 1.3071
| 57.6
| -0.2491
| -0.0339
| 0.2153
| 768.2383
| 0.12377
| -345.642285
| -345.634995
| -345.634051
| -345.674429
| 25.238
|
CC1OCC1C=O
|
CC1OCC1C=O
| true
|
CCC1CCC1C
|
C1COC1
| 100.117
| 24.968
| 0.2202
| 2
| 0
|
47,978
| 5.25211
| 0.71661
| 0.67214
| 4.3757
| 86.54
| -0.2607
| -0.0622
| 0.1985
| 1,630.9996
| 0.123676
| -400.683139
| -400.674704
| -400.673759
| -400.717422
| 30.04
|
O=CC#CC12CCC1N2
|
O=CC#CC12CCC1N2
| true
|
CCCCC12CCC1C2
|
C1CC2NC12
| 121.139
| 32.7287
| -0.3069
| 2
| 1
|
93,427
| 3.02329
| 1.18573
| 0.88645
| 3.7662
| 79.26
| -0.2403
| -0.0512
| 0.1891
| 1,280.2902
| 0.160153
| -423.054806
| -423.04629
| -423.045346
| -423.088351
| 32.417
|
OC1CCC(=O)C=CC1
|
O=C1C=CCC(O)CC1
| false
|
CC1CCCC(C)CC1
|
O=C1C=CCCCC1
| 126.155
| 34.0048
| 0.6565
| 2
| 1
|
47,291
| 3.10156
| 1.32739
| 0.99326
| 2.7773
| 70.93
| -0.2487
| 0.0025
| 0.2512
| 1,154.1257
| 0.13802
| -455.180544
| -455.172396
| -455.171452
| -455.21391
| 30.264
|
N=C1CCNC(=O)CO1
|
N=C1CCNC(=O)CO1
| true
|
CC1CCCC(C)CC1
|
N=C1CCNC(=O)CO1
| 128.131
| 31.3054
| -0.49983
| 3
| 2
|
105,728
| 2.41942
| 1.37554
| 1.15785
| 3.4647
| 77.31
| -0.2617
| -0.0049
| 0.2568
| 1,139.8314
| 0.148298
| -401.971534
| -401.962831
| -401.961887
| -402.00514
| 32.31
|
OCC1(CCC=C1)C#N
|
N#CC1(CO)C=CCC1
| false
|
CCC1(CC)CCCC1
|
C1=CCCC1
| 123.155
| 33.5058
| 0.83868
| 2
| 1
|
107,375
| 3.26837
| 1.24106
| 1.0202
| 4.4821
| 68.34
| -0.2354
| 0.0497
| 0.2851
| 1,156.8632
| 0.137273
| -455.169738
| -455.161541
| -455.160597
| -455.202566
| 31.451
|
OCC12CC1NC(=O)N2
|
O=C1NC2CC2(CO)N1
| false
|
CCC12CC(C)CC1C2
|
O=C1NC2CC2N1
| 128.131
| 29.8892
| -1.1974
| 2
| 3
|
71,330
| 3.19143
| 1.52312
| 1.23244
| 1.98
| 76.89
| -0.2423
| -0.0318
| 0.2105
| 1,036.5681
| 0.146144
| -401.859807
| -401.851775
| -401.850831
| -401.892578
| 30.426
|
CC12CC3C1C(C=O)N23
|
CC12CC3C1C(C=O)N32
| false
|
CCC1C2C3CC2(C)C13
|
C1C2C3CN2C13
| 123.155
| 31.991
| 0.0303
| 2
| 0
|
89,881
| 3.81257
| 0.90708
| 0.83536
| 3.6933
| 79.29
| -0.2254
| -0.0283
| 0.1971
| 1,426.3605
| 0.157911
| -419.157223
| -419.148286
| -419.147342
| -419.191293
| 32.829
|
CN1CC2(C1)NC2C=O
|
CN1CC2(C1)NC2C=O
| true
|
CCC1CC12CC(C)C2
|
C1NCC12CN2
| 126.159
| 33.2157
| -1.1587
| 3
| 1
|
21,009
| 3.66254
| 1.76118
| 1.20759
| 0.4839
| 68.93
| -0.2024
| 0.0289
| 0.2312
| 983.0556
| 0.130173
| -379.943101
| -379.934561
| -379.933617
| -379.97645
| 29.83
|
CN1C=C(O)C(C)=N1
|
Cc1nn(C)cc1O
| false
|
CC1CC(C)C(C)C1
|
c1cn[nH]c1
| 112.132
| 29.6098
| 0.43412
| 3
| 1
|
99,289
| 5.23408
| 0.63676
| 0.59307
| 3.4241
| 85.15
| -0.2395
| 0.0377
| 0.2772
| 1,946.4511
| 0.193431
| -404.37705
| -404.366595
| -404.365651
| -404.414847
| 37.06
|
CCC(=O)NCC1CC1
|
CCC(=O)NCC1CC1
| true
|
CCC(C)CCC1CC1
|
C1CC1
| 127.187
| 36.0247
| 0.9226
| 1
| 1
|
20,398
| 3.63141
| 1.92692
| 1.28281
| 4.8425
| 62.52
| -0.2401
| -0.0715
| 0.1686
| 861.4272
| 0.084602
| -414.673324
| -414.666497
| -414.665552
| -414.705013
| 23.594
|
C1CC2=C(O1)ON=N2
|
C1Cc2nnoc2O1
| false
|
C1CC2CCCC2C1
|
C1Cc2nnoc2O1
| 112.088
| 23.497
| 0.0045
| 4
| 0
|
38,666
| 2.83566
| 1.7321
| 1.27969
| 0.3823
| 87.89
| -0.2315
| 0.0297
| 0.2612
| 1,050.2235
| 0.185687
| -349.947549
| -349.940256
| -349.939312
| -349.978898
| 30.518
|
C1C2CC3C=CCCC123
|
C1=CC2CC3CC23CC1
| false
|
C1CCC23CC2CC3C1
|
C1=CC2CC3CC23CC1
| 120.195
| 37.021
| 2.3626
| 0
| 0
|
118,800
| 2.26976
| 1.0409
| 0.81161
| 4.6559
| 80.59
| -0.2801
| 0.0274
| 0.3075
| 1,475.3707
| 0.16904
| -403.157152
| -403.147091
| -403.146147
| -403.192491
| 36.626
|
CCCC1(O)CC1C#N
|
CCCC1(O)CC1C#N
| true
|
CCCC1(C)CC1CC
|
C1CC1
| 125.171
| 33.5778
| 1.06108
| 2
| 1
|
782
| 9.78282
| 3.77389
| 2.72332
| 2.8417
| 40.29
| -0.2326
| -0.0042
| 0.2284
| 432.8267
| 0.063735
| -317.402836
| -317.398234
| -317.39729
| -317.43057
| 16.777
|
OC1=CNN=N1
|
Oc1c[nH]nn1
| false
|
CC1CCCC1
|
c1c[nH]nn1
| 85.066
| 18.0475
| -0.4897
| 3
| 2
|
50,051
| 3.19049
| 0.78106
| 0.65548
| 5.5747
| 79.56
| -0.2703
| -0.0634
| 0.2069
| 1,580.8393
| 0.088152
| -415.566719
| -415.55827
| -415.557326
| -415.601055
| 29.205
|
O=CC1NC1C#CC#N
|
N#CC#CC1NC1C=O
| false
|
CCCCC1CC1CC
|
C1CN1
| 120.111
| 30.1647
| -0.94732
| 3
| 1
|
103,944
| 3.48028
| 0.97605
| 0.9199
| 1.8891
| 85.93
| -0.256
| 0.0761
| 0.3321
| 1,409.0478
| 0.204024
| -388.269629
| -388.25998
| -388.259036
| -388.303932
| 37.208
|
CCC1(C)CC2(CO2)C1
|
CCC1(C)CC2(CO2)C1
| true
|
CCC1(C)CC2(CC2)C1
|
C1CC2(C1)CO2
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
133,819
| 2.79714
| 1.73845
| 1.15764
| 2.4988
| 79.82
| -0.2163
| -0.0311
| 0.1852
| 1,036.0292
| 0.137415
| -384.728977
| -384.721804
| -384.72086
| -384.760968
| 28.158
|
C1CC23OC4C2C=C1C34
|
C1=C2CCC34OC(C13)C24
| false
|
C1CC23CC4C2CC1C43
|
C1=C2CCC34OC(C13)C24
| 120.151
| 31.901
| 1.1038
| 1
| 0
|
79,450
| 3.36144
| 1.51292
| 1.29629
| 2.3785
| 73.49
| -0.2411
| 0.0668
| 0.3079
| 1,026.4666
| 0.161101
| -422.983066
| -422.975939
| -422.974995
| -423.014202
| 29.636
|
CC1C2C3OC2C(O)C13
|
CC1C2C(O)C3OC2C13
| false
|
CC1C2CC3C1C(C)C23
|
C1C2CC3C1OC23
| 126.155
| 30.8118
| 0.0104
| 2
| 1
|
74,166
| 2.5812
| 1.42753
| 0.99988
| 5.1786
| 74.49
| -0.2692
| -0.0441
| 0.2251
| 1,153.1436
| 0.111026
| -420.643473
| -420.635121
| -420.634176
| -420.67662
| 30.631
|
CC1=CC(=O)OC1C#C
|
C#CC1OC(=O)C=C1C
| false
|
CCC1CC(C)CC1C
|
O=C1C=CCO1
| 122.123
| 32.47
| 0.4913
| 2
| 0
|
15,583
| 3.4484
| 1.72194
| 1.2795
| 1.0737
| 73.35
| -0.2472
| 0.0498
| 0.297
| 973.2442
| 0.153352
| -347.780583
| -347.772366
| -347.771422
| -347.813707
| 30.581
|
CC1OCCC1C#C
|
C#CC1CCOC1C
| false
|
CCC1CCCC1C
|
C1CCOC1
| 110.156
| 32.354
| 1.0446
| 1
| 0
|
59,142
| 2.97985
| 1.18429
| 1.15429
| 1.9229
| 85.62
| -0.2033
| 0.0717
| 0.2751
| 1,231.5761
| 0.19365
| -367.121246
| -367.112331
| -367.111386
| -367.155556
| 34.951
|
CC(C)C1C2C3NC3C12
|
CC(C)C1C2C3NC3C12
| true
|
CC(C)C1C2C3CC3C12
|
C1C2C1C1NC21
| 123.199
| 36.0197
| 0.8586
| 1
| 1
|
3,427
| 4.94827
| 2.93994
| 2.08736
| 4.2291
| 53.74
| -0.2328
| 0.0222
| 0.255
| 610.3919
| 0.104783
| -340.646229
| -340.64062
| -340.639676
| -340.675542
| 21.349
|
O=C1NCC2NC12
|
O=C1NCC2NC12
| true
|
CC1CCC2CC12
|
O=C1NCC2NC12
| 98.105
| 23.7214
| -1.5434
| 2
| 2
|
83,081
| 2.58595
| 1.7622
| 1.55612
| 3.0135
| 68.32
| -0.2311
| -0.0344
| 0.1967
| 923.7454
| 0.125266
| -437.882985
| -437.875595
| -437.874651
| -437.914692
| 28.24
|
CC1C2OC=NC1C2=O
|
CC1C2N=COC1C2=O
| false
|
CC1C2CCCC1C2C
|
O=C1C2CC1OC=N2
| 125.127
| 31.324
| 0.0009
| 3
| 0
|
15,369
| 3.75271
| 1.24972
| 1.0384
| 3.4391
| 67.75
| -0.2312
| 0.0316
| 0.2627
| 1,137.1639
| 0.141084
| -400.991416
| -400.982823
| -400.981878
| -401.025474
| 30.256
|
COC1CC1NC=O
|
COC1CC1NC=O
| true
|
CCCC1CC1CC
|
C1CC1
| 115.132
| 28.4017
| -0.4803
| 2
| 1
|
5,203
| 6.33619
| 1.17175
| 1.08416
| 1.2003
| 68.46
| -0.2151
| -0.0393
| 0.1758
| 1,063.6671
| 0.118967
| -362.698593
| -362.691162
| -362.690217
| -362.732147
| 26.343
|
O=CCN1C=CC=C1
|
O=CCn1cccc1
| false
|
CCCC1CCCC1
|
c1cc[nH]c1
| 109.128
| 30.496
| 0.687
| 2
| 0
|
33,808
| 2.17283
| 1.5904
| 1.12376
| 0.6878
| 88.89
| -0.2249
| 0.0102
| 0.2351
| 1,129.2913
| 0.13387
| -347.465082
| -347.456484
| -347.45554
| -347.498
| 33.521
|
C#CC12CC1(CC2)C#C
|
C#CC12CCC1(C#C)C2
| false
|
CCC12CCC1(CC)C2
|
C1CC2CC12
| 116.163
| 36.383
| 1.4231
| 0
| 0
|
5,405
| 5.39096
| 1.66577
| 1.28282
| 1.6581
| 67.31
| -0.2413
| -0.0421
| 0.1992
| 902.5318
| 0.109364
| -378.768081
| -378.761409
| -378.760465
| -378.799085
| 24.305
|
COC1=NC=CN=C1
|
COc1cnccn1
| false
|
CCC1CCCCC1
|
c1cnccn1
| 110.116
| 28.584
| 0.4852
| 3
| 0
|
102,334
| 1.67453
| 1.53557
| 1.16393
| 4.4145
| 81.54
| -0.2446
| 0.0048
| 0.2494
| 1,213.5182
| 0.156255
| -382.030416
| -382.01987
| -382.018926
| -382.065544
| 38.134
|
CCC(NC)(C#C)C#N
|
C#CC(C#N)(CC)NC
| false
|
CCC(CC)(CC)CC
| 122.171
| 36.5277
| 0.51138
| 2
| 1
|
|
19,949
| 3.6121
| 1.78756
| 1.39769
| 1.553
| 68.91
| -0.2161
| -0.0255
| 0.1906
| 917.3361
| 0.141848
| -363.832485
| -363.824944
| -363.824
| -363.864695
| 28.009
|
O=C1CCC1N1CC1
|
O=C1CCC1N1CC1
| true
|
CC1CCC1C1CC1
|
O=C1CCC1N1CC1
| 111.144
| 29.602
| 0.0335
| 2
| 0
|
52,382
| 4.80497
| 0.60363
| 0.53981
| 2.6751
| 69.39
| -0.2635
| -0.106
| 0.1576
| 1,907.2596
| 0.120517
| -475.030763
| -475.020709
| -475.019765
| -475.068659
| 32.509
|
N=COCCC(=O)C=O
|
N=COCCC(=O)C=O
| true
|
CCCCCC(C)CC
| 129.115
| 30.4237
| -0.23183
| 4
| 1
|
|
30,539
| 4.80112
| 0.92506
| 0.7766
| 4.0669
| 81.86
| -0.1761
| -0.0054
| 0.1707
| 1,392.6545
| 0.114276
| -450.170586
| -450.162312
| -450.161368
| -450.203474
| 30.898
|
NC=NC1=CN=C(N)O1
|
NC=Nc1cnc(N)o1
| false
|
CCCC1CCC(C)C1
|
c1cocn1
| 126.119
| 33.2548
| -0.1247
| 4
| 2
|
58,896
| 3.0099
| 1.23353
| 1.03648
| 1.328
| 84.81
| -0.2547
| 0.0715
| 0.3262
| 1,263.7682
| 0.206808
| -388.299489
| -388.290437
| -388.289492
| -388.332825
| 35.966
|
CC(O)C12CC1CCC2
|
CC(O)C12CCCC1C2
| false
|
CC(C)C12CCCC1C2
|
C1CC2CC2C1
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
43,935
| 3.61226
| 1.51415
| 1.32101
| 4.4133
| 71.78
| -0.272
| 0.0041
| 0.2761
| 975.603
| 0.13845
| -421.802256
| -421.795839
| -421.794895
| -421.832916
| 26.759
|
O=C1OC23CC(C2)CC13
|
O=C1OC23CC(CC12)C3
| false
|
CC1CC23CC(CC12)C3
|
O=C1OC23CC(CC12)C3
| 124.139
| 29.654
| 0.7119
| 2
| 0
|
30,573
| 6.8085
| 0.66635
| 0.61154
| 2.4608
| 87.26
| -0.2232
| -0.024
| 0.1992
| 1,784.423
| 0.124834
| -400.762398
| -400.753877
| -400.752933
| -400.79746
| 29.835
|
CCC#CC1=CN=CO1
|
CCC#Cc1cnco1
| false
|
CCCCC1CCCC1
|
c1cocn1
| 121.139
| 33.672
| 1.4361
| 2
| 0
|
133,560
| 2.94159
| 1.36977
| 1.24228
| 2.7808
| 57.43
| -0.2548
| 0.0644
| 0.3192
| 1,014.9355
| 0.10974
| -548.270266
| -548.262657
| -548.261713
| -548.302986
| 28.516
|
FC(F)(F)C12CN1CC2
|
FC(F)(F)C12CCN1C2
| false
|
CC(C)(C)C12CCC1C2
|
C1CN2CC12
| 137.104
| 24.976
| 1.0068
| 1
| 0
|
81,098
| 2.03614
| 1.59658
| 1.21751
| 3.8149
| 70.01
| -0.2424
| -0.0289
| 0.2135
| 1,079.2947
| 0.134342
| -458.908012
| -458.899429
| -458.898485
| -458.941294
| 32.167
|
OC1C2CC1(C=O)C2O
|
O=CC12CC(C1O)C2O
| false
|
CCC12CC(C1C)C2C
|
C1C2CC1C2
| 128.127
| 28.6176
| -1.073
| 3
| 2
|
22,289
| 3.81177
| 1.00903
| 0.98097
| 0.8171
| 77.36
| -0.2248
| 0.0125
| 0.2374
| 1,259.2376
| 0.145283
| -439.00922
| -439.000303
| -438.999358
| -439.04237
| 34.438
|
CC1(O)C2CC(=NO)C12
|
CC1(O)C2CC(=NO)C21
| false
|
CCC1CC2C1C2(C)C
|
N=C1CC2CC12
| 127.143
| 31.4423
| 0.2173
| 3
| 2
|
22,033
| 3.99526
| 1.10217
| 0.86386
| 1.2662
| 68.1
| -0.2039
| -0.0267
| 0.1772
| 1,196.081
| 0.088912
| -497.827754
| -497.820448
| -497.819504
| -497.859654
| 27.662
|
ON=C1C=COC(F)=C1
|
ON=c1ccoc(F)c1
| false
|
CCC1CCCC(C)C1
|
N=c1ccocc1
| 129.09
| 26.0155
| 0.7086
| 3
| 1
|
38,351
| 2.33143
| 1.77406
| 1.30042
| 0.3156
| 89.85
| -0.23
| 0.0221
| 0.2522
| 1,092.3183
| 0.210126
| -351.14187
| -351.134125
| -351.133181
| -351.173565
| 32.355
|
C1C2CC1C=CCCC2
|
C1=CC2CC(CCC1)C2
| false
|
C1CCC2CC(CC1)C2
|
C1=CC2CC(CCC1)C2
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
116,170
| 2.36534
| 1.29087
| 0.88997
| 1.4954
| 83.05
| -0.246
| 0.0892
| 0.3352
| 1,381.9191
| 0.205875
| -425.445654
| -425.436145
| -425.435201
| -425.479768
| 36.051
|
COC1CCCC(C)O1
|
COC1CCCC(C)O1
| true
|
CCC1CCCC(C)C1
|
C1CCOCC1
| 130.187
| 35.195
| 1.5479
| 2
| 0
|
111,077
| 3.44073
| 1.12466
| 1.10234
| 3.4492
| 79.74
| -0.2162
| -0.0072
| 0.209
| 1,218.2039
| 0.17148
| -403.132189
| -403.124013
| -403.123069
| -403.165026
| 31.969
|
CCN1C2CC1C(=O)C2
|
CCN1C2CC(=O)C1C2
| false
|
CCC1C2CC(C)C1C2
|
O=C1CC2CC1N2
| 125.171
| 34.197
| 0.422
| 2
| 0
|
103,660
| 2.96871
| 1.03649
| 0.9313
| 1.088
| 78.72
| -0.2502
| 0.0277
| 0.2779
| 1,363.1343
| 0.168872
| -440.287635
| -440.277717
| -440.276773
| -440.322718
| 36.04
|
CN=C1CC(C)(CO)O1
|
CN=C1CC(C)(CO)O1
| true
|
CCC1CC(C)(CC)C1
|
N=C1CCO1
| 129.159
| 34.5518
| 0.186
| 3
| 1
|
72,656
| 2.02303
| 1.86533
| 1.54308
| 2.2568
| 77.16
| -0.242
| 0.0672
| 0.3092
| 1,024.1668
| 0.182321
| -424.234236
| -424.225476
| -424.224532
| -424.266953
| 34.483
|
CC12CCCC1(O)CO2
|
CC12CCCC1(O)CO2
| true
|
CC12CCCC1(C)CC2
|
C1CC2COC2C1
| 128.171
| 33.1578
| 0.6903
| 2
| 1
|
44,801
| 2.79909
| 1.48907
| 1.15502
| 3.4629
| 76.93
| -0.2322
| -0.016
| 0.2162
| 1,098.5668
| 0.147574
| -401.904994
| -401.896936
| -401.895992
| -401.938168
| 30.796
|
O=C1CC2NC12C1CC1
|
O=C1CC2NC12C1CC1
| true
|
CC1CC2CC12C1CC1
|
O=C1CC2NC12C1CC1
| 123.155
| 32.0027
| 0.0798
| 2
| 1
|
2,277
| 7.78887
| 1.55137
| 1.368
| 4.3603
| 62.09
| -0.2384
| 0.0225
| 0.261
| 862.3786
| 0.126011
| -304.681903
| -304.675041
| -304.674096
| -304.71314
| 24.292
|
N#CCN1CCC1
|
N#CCN1CCC1
| true
|
CCCC1CCC1
|
C1CNC1
| 96.133
| 26.67
| 0.21568
| 2
| 0
|
10,690
| 2.37712
| 1.92395
| 1.51289
| 3.2556
| 68.59
| -0.2798
| 0.0247
| 0.3046
| 935.7366
| 0.140938
| -363.868076
| -363.859449
| -363.858505
| -363.901079
| 31.608
|
CC(O)C1(CC1)C#N
|
CC(O)C1(C#N)CC1
| false
|
CCC1(C(C)C)CC1
|
C1CC1
| 111.144
| 28.9608
| 0.67098
| 2
| 1
|
23,830
| 4.19693
| 2.03626
| 1.37105
| 2.3315
| 47.63
| -0.2859
| -0.1149
| 0.171
| 758.766
| 0.049502
| -470.802514
| -470.796833
| -470.795888
| -470.832762
| 20.214
|
FC1=NC(=O)NN=N1
|
O=c1nc(F)nn[nH]1
| false
|
CC1CCCC(C)C1
|
O=c1ncnn[nH]1
| 116.055
| 20.4057
| -1.301
| 4
| 1
|
76,871
| 2.38002
| 1.88428
| 1.44211
| 1.1745
| 70.12
| -0.2546
| 0.0066
| 0.2611
| 964.2127
| 0.148834
| -439.084682
| -439.076743
| -439.075799
| -439.11753
| 30.275
|
CC1C(O)C2OC=NC12
|
CC1C(O)C2OC=NC12
| true
|
CC1C(C)C2CCCC12
|
C1=NC2CCC2O1
| 127.143
| 32.3238
| -0.2073
| 3
| 1
|
74,607
| 3.16953
| 1.82966
| 1.45686
| 1.8451
| 80.91
| -0.2028
| 0.0074
| 0.2102
| 941.8542
| 0.149916
| -364.800952
| -364.794064
| -364.79312
| -364.831883
| 28.327
|
CC1=CC2C3C=CC1N23
|
CC1=CC2C3C=CC1N32
| false
|
CC1CC2C3CCC1C32
|
C1=CC2C3C=CC1N23
| 119.167
| 36.1
| 0.9375
| 1
| 0
|
80,972
| 2.86659
| 1.44574
| 1.17202
| 1.5654
| 77.18
| -0.2335
| 0.0076
| 0.2411
| 1,123.1539
| 0.157947
| -422.995908
| -422.987373
| -422.986429
| -423.028479
| 33.476
|
CC1=CC2(C)OC1C2O
|
CC1=CC2(C)OC1C2O
| true
|
CC1CC2(C)CC1C2C
|
C1=CC2CC1O2
| 126.155
| 33.0418
| 0.4647
| 2
| 1
|
129,663
| 3.4542
| 1.2861
| 0.94376
| 5.4547
| 72.26
| -0.2204
| -0.0368
| 0.1836
| 1,164.5093
| 0.114355
| -450.147292
| -450.138944
| -450.137999
| -450.180193
| 30.541
|
NC1=C(N)N(C=O)N=C1
|
Nc1cnn(C=O)c1N
| false
|
CCC1CCC(C)C1C
|
c1cn[nH]c1
| 126.119
| 33.2003
| -0.9142
| 5
| 2
|
42,503
| 6.24358
| 0.63713
| 0.58231
| 1.9239
| 76.03
| -0.2731
| -0.0455
| 0.2276
| 1,784.9132
| 0.108685
| -420.581696
| -420.571988
| -420.571044
| -420.617752
| 33.47
|
O=C(OCCC#C)C#C
|
C#CCCOC(=O)C#C
| false
|
CCCCCC(C)CC
| 122.123
| 33.242
| 0.1861
| 2
| 0
|
|
32,563
| 1.98082
| 1.85788
| 1.04076
| 3.4571
| 79.15
| -0.1835
| 0.0378
| 0.2213
| 1,176.9423
| 0.159182
| -419.243317
| -419.23413
| -419.233186
| -419.277513
| 33.923
|
CCN1C(=N)OC=C1C
|
CCn1c(C)coc1=N
| false
|
CCC1C(C)CCC1C
|
N=c1[nH]cco1
| 126.159
| 32.9637
| 0.88889
| 3
| 1
|
15,892
| 2.33899
| 2.1234
| 1.35072
| 3.9349
| 65.77
| -0.2451
| -0.0281
| 0.2169
| 953.3097
| 0.140777
| -400.983357
| -400.975098
| -400.974154
| -401.016185
| 29.936
|
CN1CC(=O)C1CO
|
CN1CC(=O)C1CO
| true
|
CCC1C(C)CC1C
|
O=C1CNC1
| 115.132
| 28.5108
| -1.1382
| 3
| 1
|
114,879
| 4.03924
| 1.02873
| 0.89674
| 1.6622
| 85.76
| -0.2251
| 0.0111
| 0.2362
| 1,366.8558
| 0.182962
| -387.066754
| -387.058181
| -387.057237
| -387.100194
| 32.735
|
CCC1CC2OCC=C12
|
CCC1CC2OCC=C12
| true
|
CCC1CC2CCCC12
|
C1=C2CCC2OC1
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
6,719
| 4.41271
| 0.89772
| 0.7997
| 3.6886
| 69.1
| -0.2487
| 0.0322
| 0.2808
| 1,426.7324
| 0.163952
| -402.228349
| -402.218602
| -402.217658
| -402.263866
| 34.002
|
CC(O)CCNC=O
|
CC(O)CCNC=O
| true
|
CCCCCC(C)C
| 117.148
| 30.3645
| -0.4967
| 2
| 2
|
|
3,835
| 5.84774
| 2.84618
| 1.91441
| 2.164
| 53.88
| -0.2716
| -0.0818
| 0.1899
| 594.9412
| 0.067389
| -355.416555
| -355.41127
| -355.410326
| -355.4457
| 19.351
|
N=C1C=NON=C1
|
N=c1cnonc1
| false
|
CC1CCCCC1
|
N=c1cnonc1
| 97.077
| 20.1527
| -0.45093
| 4
| 1
|
27,652
| 3.18641
| 1.22765
| 0.88825
| 5.327
| 72.74
| -0.1905
| 0.0076
| 0.1981
| 1,201.547
| 0.102298
| -432.917334
| -432.90887
| -432.907926
| -432.950192
| 31.261
|
NC1=C(C=C(O)N1)C#N
|
N#Cc1cc(O)[nH]c1N
| false
|
CCC1CC(C)CC1C
|
c1cc[nH]c1
| 123.115
| 31.5849
| 0.17418
| 3
| 3
|
12,534
| 3.18923
| 1.84491
| 1.24658
| 1.1674
| 77.06
| -0.2405
| 0.0222
| 0.2627
| 1,014.3951
| 0.178005
| -349.01223
| -349.004216
| -349.003272
| -349.044758
| 30.607
|
CC1CCC=CCO1
|
CC1CCC=CCO1
| true
|
CC1CCCCCC1
|
C1=CCOCCC1
| 112.172
| 33.788
| 1.7415
| 1
| 0
|
73,566
| 2.17517
| 1.99518
| 1.4982
| 1.6042
| 80.31
| -0.2351
| 0.0872
| 0.3223
| 1,005.2925
| 0.184196
| -387.066443
| -387.058568
| -387.057624
| -387.098568
| 31.659
|
CC12CCOC1C1CC21
|
CC12CCOC1C1CC12
| false
|
CC12CCCC1C1CC12
|
C1CC2C3CC3C2O1
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
24,158
| 5.27314
| 0.92528
| 0.84392
| 1.1895
| 73.64
| -0.2374
| 0.0078
| 0.2452
| 1,349.3021
| 0.137522
| -418.00019
| -417.992485
| -417.99154
| -418.033511
| 28.336
|
C(N1CC1)C1=COC=N1
|
c1nc(CN2CC2)co1
| false
|
C1CCC(CC2CC2)C1
|
c1nc(CN2CC2)co1
| 124.143
| 31.78
| 0.4902
| 3
| 0
|
48,623
| 3.44594
| 1.46091
| 1.22005
| 3.0327
| 73.08
| -0.2446
| -0.0411
| 0.2035
| 1,027.281
| 0.136292
| -421.818523
| -421.811208
| -421.810264
| -421.850235
| 28.791
|
O=CC12CC(CC=C1)O2
|
O=CC12C=CCC(C1)O2
| false
|
CCC12CCCC(C1)C2
|
C1=CC2CC(C1)O2
| 124.139
| 32.042
| 0.6729
| 2
| 0
|
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