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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
104,940
| 3.11977
| 0.86066
| 0.72891
| 1.1404
| 93.43
| -0.2324
| -0.0217
| 0.2108
| 1,552.567
| 0.132707
| -384.608718
| -384.599167
| -384.598223
| -384.643369
| 34.921
|
COC1(CC1)C#CC#C
|
C#CC#CC1(OC)CC1
| false
|
CCCCC1(CC)CC1
|
C1CC1
| 120.151
| 35.583
| 0.802
| 1
| 0
|
66,111
| 2.6994
| 1.51559
| 1.36488
| 1.9477
| 73.27
| -0.2609
| 0.0335
| 0.2944
| 1,017.6533
| 0.134101
| -421.774044
| -421.765795
| -421.764851
| -421.806568
| 31.766
|
CC1(OCC2OC12)C#C
|
C#CC1(C)OCC2OC21
| false
|
CCC1(C)CCC2CC21
|
C1OCC2OC12
| 124.139
| 31.851
| 0.1759
| 2
| 0
|
27,333
| 3.35642
| 1.43164
| 1.00465
| 4.0541
| 69.38
| -0.2089
| -0.0164
| 0.1925
| 1,087.8782
| 0.102963
| -470.04289
| -470.035361
| -470.034417
| -470.074692
| 29.298
|
NC1=COC(O)=NC1=N
|
N=c1nc(O)occ1N
| false
|
CC1CCC(C)C(C)C1
|
N=c1ccocn1
| 127.103
| 28.4349
| -0.55813
| 5
| 3
|
133,413
| 3.16274
| 1.39204
| 0.9666
| 1.0548
| 56.88
| -0.2533
| -0.076
| 0.1774
| 1,047.877
| 0.065524
| -537.962095
| -537.955338
| -537.954394
| -537.993591
| 25.189
|
FC1=CC(=O)NN=C1F
|
O=c1cc(F)c(F)n[nH]1
| false
|
CC1CCC(C)C(C)C1
|
O=c1cccn[nH]1
| 132.069
| 24.7737
| 0.0481
| 2
| 1
|
13,238
| 7.13533
| 0.83705
| 0.80391
| 3.1554
| 68.67
| -0.2575
| 0.0302
| 0.2878
| 1,370.1827
| 0.142363
| -363.855538
| -363.847265
| -363.846321
| -363.88984
| 28.386
|
N#CCCC1COC1
|
N#CCCC1COC1
| true
|
CCCCC1CCC1
|
C1COC1
| 111.144
| 29.156
| 0.93658
| 2
| 0
|
85,203
| 2.70908
| 1.1901
| 0.91745
| 6.9041
| 69.88
| -0.2569
| -0.0354
| 0.2215
| 1,239.8024
| 0.122515
| -437.899835
| -437.890886
| -437.889942
| -437.934497
| 31.848
|
OC1CC(=O)C1CC#N
|
N#CCC1C(=O)CC1O
| false
|
CCCC1C(C)CC1C
|
O=C1CCC1
| 125.127
| 29.3508
| -0.15002
| 3
| 1
|
76,641
| 2.91036
| 1.10998
| 0.93174
| 1.4883
| 83.26
| -0.2151
| 0.0715
| 0.2866
| 1,358.5975
| 0.19314
| -404.292509
| -404.282682
| -404.281738
| -404.328142
| 35.473
|
CC1C(C2CCO2)N1C
|
CC1C(C2CCO2)N1C
| true
|
CC1C(C)C1C1CCC1
|
C1CC(C2CN2)O1
| 127.187
| 35.37
| 0.4778
| 2
| 0
|
65,528
| 3.7798
| 1.18024
| 1.15238
| 2.9176
| 74.87
| -0.2389
| 0.0513
| 0.2902
| 1,139.4402
| 0.159826
| -419.122875
| -419.114627
| -419.113682
| -419.155691
| 31.97
|
OC1(CN2CC12)C1CN1
|
OC1(C2CN2)CN2CC21
| false
|
CC1(C2CC2)CC2CC21
|
C1NC1C1CN2CC12
| 126.159
| 32.1015
| -1.6129
| 3
| 2
|
120,258
| 2.93341
| 1.00876
| 0.87575
| 1.7717
| 81.95
| -0.2292
| 0.0627
| 0.2919
| 1,437.6216
| 0.193737
| -404.301998
| -404.292405
| -404.291461
| -404.336933
| 35.744
|
CCCC1C(O)C2CN12
|
CCCC1C(O)C2CN12
| true
|
CCCC1C(C)C2CC12
|
C1CN2CC12
| 127.187
| 35.1968
| 0.2138
| 2
| 1
|
123,318
| 1.98958
| 1.9732
| 0.99068
| 0.0597
| 77.75
| -0.244
| -0.0318
| 0.2121
| 1,086.1638
| 0.077708
| -394.467602
| -394.460044
| -394.4591
| -394.499772
| 28.142
|
C#CC1=NNN=C1C#C
|
C#Cc1n[nH]nc1C#C
| false
|
CCC1CCCC1CC
|
c1cn[nH]n1
| 117.111
| 32.2527
| -0.2327
| 2
| 1
|
11,560
| 3.61369
| 1.24236
| 1.01021
| 0.7276
| 76.86
| -0.2239
| 0.0327
| 0.2566
| 1,211.456
| 0.163739
| -365.055895
| -365.04669
| -365.045746
| -365.090536
| 32.55
|
COC(C)=NC1CC1
|
COC(C)=NC1CC1
| true
|
CCC(C)CC1CC1
|
C1CC1
| 113.16
| 33.14
| 1.2136
| 2
| 0
|
37,517
| 3.73232
| 2.02162
| 1.77733
| 0.8699
| 81.1
| -0.2024
| -0.0473
| 0.1551
| 823.5494
| 0.150356
| -364.681858
| -364.676025
| -364.675081
| -364.711442
| 26.174
|
C1C2C3C1N1CC=C3C21
|
C1=C2C3C4CC3N(C1)C24
| false
|
C1CC2C3C1C1CC3C12
|
C1=C2C3C4CC3N(C1)C24
| 119.167
| 33.962
| 0.6289
| 1
| 0
|
31,289
| 2.09513
| 1.57119
| 0.94751
| 2.7322
| 85.94
| -0.2121
| -0.0073
| 0.2049
| 1,232.0341
| 0.136367
| -380.892123
| -380.883381
| -380.882437
| -380.925947
| 32.372
|
CCC1=C(NC=N1)C#C
|
C#Cc1[nH]cnc1CC
| false
|
CCC1CCCC1CC
|
c1c[nH]cn1
| 120.155
| 35.9007
| 0.9534
| 1
| 1
|
70,671
| 2.53479
| 1.66037
| 1.22198
| 1.7059
| 67.88
| -0.2538
| -0.0391
| 0.2146
| 1,027.5705
| 0.134844
| -458.9541
| -458.945966
| -458.945022
| -458.986929
| 30.723
|
OC12CC1COC2C=O
|
O=CC1OCC2CC21O
| false
|
CCC1CCC2CC12C
|
C1OCC2CC12
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
73,030
| 2.7617
| 1.4021
| 1.244
| 1.4229
| 79.39
| -0.2094
| 0.0741
| 0.2835
| 1,119.2815
| 0.170249
| -403.067039
| -403.058448
| -403.057503
| -403.100825
| 32.635
|
CC12OCC1C2N1CC1
|
CC12OCC1C2N1CC1
| true
|
CC12CCC1C2C1CC1
|
C1OC2C1C2N1CC1
| 125.171
| 33.208
| 0.0893
| 2
| 0
|
132,274
| 2.02879
| 1.77696
| 0.95289
| 4.9521
| 73.49
| -0.2136
| -0.043
| 0.1706
| 1,151.6316
| 0.11361
| -458.154502
| -458.146704
| -458.14576
| -458.187098
| 29.191
|
CC1=CC(F)=NC(=N)N1
|
Cc1cc(F)nc(=N)[nH]1
| false
|
CC1CC(C)CC(C)C1
|
N=c1nccc[nH]1
| 127.122
| 29.1374
| 0.33669
| 2
| 2
|
29,268
| 3.86472
| 1.06857
| 0.90117
| 3.0068
| 84.53
| -0.1991
| 0.0406
| 0.2397
| 1,338.4114
| 0.160817
| -382.111226
| -382.102654
| -382.101709
| -382.145138
| 32.09
|
CC1=CNC(=N1)C1CC1
|
Cc1c[nH]c(C2CC2)n1
| false
|
CC1CCC(C2CC2)C1
|
c1c[nH]c(C2CC2)n1
| 122.171
| 35.2997
| 1.59552
| 1
| 1
|
43,302
| 3.18678
| 1.81801
| 1.41996
| 3.0863
| 74.29
| -0.2354
| -0.0534
| 0.182
| 906.1672
| 0.126705
| -400.731371
| -400.724942
| -400.723998
| -400.762013
| 26.267
|
O=C1C=CN2C3CC1C23
|
O=C1C=CN2C3CC1C32
| false
|
CC1CCC2C3CC1C23
|
O=C1C=CN2C3CC1C32
| 121.139
| 31.669
| 0.1555
| 2
| 0
|
54,182
| 3.37466
| 1.1107
| 0.9834
| 2.8122
| 67.2
| -0.2567
| -0.0567
| 0.2001
| 1,200.5552
| 0.121375
| -475.045943
| -475.036629
| -475.035685
| -475.08018
| 33.334
|
CC1(OC1C=O)C(N)=O
|
CC1(C(N)=O)OC1C=O
| false
|
CCC1CC1(C)C(C)C
|
C1CO1
| 129.115
| 28.5364
| -1.1719
| 3
| 1
|
120,367
| 3.37784
| 1.11311
| 0.88846
| 2.3297
| 66.12
| -0.2655
| -0.0293
| 0.2362
| 1,277.6538
| 0.123646
| -475.050717
| -475.042195
| -475.04125
| -475.085048
| 29.554
|
COCC1N=COC1=O
|
COCC1N=COC1=O
| true
|
CCCC1CCCC1C
|
O=C1CN=CO1
| 129.115
| 30.248
| -0.4135
| 4
| 0
|
8,976
| 4.30166
| 0.98016
| 0.82313
| 1.8849
| 61.08
| -0.2807
| -0.1277
| 0.153
| 1,254.6998
| 0.056571
| -417.254316
| -417.246118
| -417.245174
| -417.288663
| 25.604
|
O=CC#CC(=O)C=O
|
O=CC#CC(=O)C=O
| true
|
CCCCC(C)CC
| 110.068
| 24.911
| -1.0433
| 3
| 0
|
|
64,828
| 3.05003
| 1.07923
| 0.97613
| 1.9421
| 70.07
| -0.2616
| -0.0842
| 0.1774
| 1,266.822
| 0.132508
| -458.980568
| -458.971266
| -458.970322
| -459.015353
| 33.075
|
CC1(CC1)OC(=O)C=O
|
CC1(OC(=O)C=O)CC1
| false
|
CCC(C)CC1(C)CC1
|
C1CC1
| 128.127
| 29.795
| 0.281
| 3
| 0
|
99,167
| 5.05119
| 0.76657
| 0.71626
| 1.7198
| 80.14
| -0.2644
| 0.0199
| 0.2844
| 1,666.5957
| 0.18134
| -424.2626
| -424.252795
| -424.251851
| -424.298959
| 34.855
|
CCC(=O)OC1CCC1
|
CCC(=O)OC1CCC1
| true
|
CCC(C)CC1CCC1
|
C1CCC1
| 128.171
| 34.022
| 1.4921
| 2
| 0
|
107,296
| 4.02354
| 1.18337
| 1.09913
| 2.2103
| 78.28
| -0.2197
| 0.0571
| 0.2768
| 1,168.6573
| 0.172291
| -403.074497
| -403.066504
| -403.065559
| -403.106876
| 31.8
|
OCC12NC1C1CCC21
|
OCC12NC1C1CCC12
| false
|
CCC12CC1C1CCC12
|
C1CC2C1C1NC21
| 125.171
| 32.9545
| -0.2709
| 2
| 2
|
40,300
| 6.12741
| 0.59765
| 0.5723
| 0.1143
| 96.25
| -0.2233
| 0.0511
| 0.2744
| 2,006.2083
| 0.182973
| -349.907305
| -349.898066
| -349.897121
| -349.943985
| 33.954
|
C1CC1C#CC1CCC1
|
C(#CC1CC1)C1CCC1
| false
|
C1CC(CCC2CC2)C1
|
C(#CC1CC1)C1CCC1
| 120.195
| 37.841
| 2.1999
| 0
| 0
|
2,450
| 5.38713
| 2.4384
| 2.01258
| 2.8244
| 59.9
| -0.2394
| -0.016
| 0.2233
| 665.3529
| 0.126401
| -308.540795
| -308.53491
| -308.533966
| -308.570503
| 22.989
|
O=C1CC2CC2C1
|
O=C1CC2CC2C1
| true
|
CC1CC2CC2C1
|
O=C1CC2CC2C1
| 96.129
| 25.838
| 0.9854
| 1
| 0
|
75,221
| 3.78712
| 1.15751
| 1.03602
| 3.5625
| 80.12
| -0.2488
| -0.004
| 0.2449
| 1,183.3705
| 0.136922
| -380.875898
| -380.867874
| -380.866929
| -380.908327
| 30.59
|
CC1=CCC2(NC12)C#N
|
CC1=CCC2(C#N)NC12
| false
|
CCC12CCC(C)C1C2
|
C1=CC2NC2C1
| 120.155
| 33.6417
| 0.57058
| 2
| 1
|
101,714
| 3.64015
| 0.82586
| 0.79832
| 3.7308
| 75.15
| -0.2543
| 0.0737
| 0.328
| 1,523.0868
| 0.181243
| -461.341967
| -461.332112
| -461.331168
| -461.3772
| 36.579
|
CC1OC1CC(O)CO
|
CC1OC1CC(O)CO
| true
|
CCC(C)CC1CC1C
|
C1CO1
| 132.159
| 32.0446
| -0.483
| 3
| 2
|
74,239
| 2.57819
| 1.39263
| 0.99852
| 3.8964
| 73.95
| -0.234
| -0.0313
| 0.2027
| 1,157.4164
| 0.111545
| -416.805974
| -416.797484
| -416.79654
| -416.839576
| 31.729
|
NC1=NC(C#C)C(=O)C1
|
C#CC1N=C(N)CC1=O
| false
|
CCC1CC(C)CC1C
|
O=C1CC=NC1
| 122.127
| 33.8674
| -0.6818
| 3
| 1
|
129,199
| 3.4335
| 1.42005
| 1.00457
| 2.3856
| 79.89
| -0.2486
| -0.088
| 0.1606
| 1,092.1457
| 0.103734
| -429.023692
| -429.016315
| -429.015371
| -429.056942
| 27.26
|
N=C1NN=CC(=N)N=C1
|
N=c1cn[nH]c(=N)cn1
| false
|
CC1CCCC(C)CC1
|
N=c1cn[nH]c(=N)cn1
| 123.119
| 28.0921
| -1.23636
| 4
| 3
|
128,226
| 2.78826
| 1.51514
| 0.98779
| 3.4462
| 74.98
| -0.2211
| -0.0482
| 0.1728
| 1,129.0164
| 0.114299
| -450.138418
| -450.130367
| -450.129423
| -450.171453
| 29.127
|
CNC1=CN=NNC1=O
|
CNc1cnn[nH]c1=O
| false
|
CCC1CCCCC1C
|
O=c1ccnn[nH]1
| 126.119
| 32.1994
| -0.7934
| 4
| 2
|
46,774
| 2.80492
| 1.90659
| 1.27528
| 4.868
| 68.81
| -0.2565
| -0.002
| 0.2544
| 955.7146
| 0.1277
| -437.93983
| -437.933025
| -437.932081
| -437.97157
| 26.019
|
O=C1OCC2C=CCN12
|
O=C1OCC2C=CCN12
| true
|
CC1CCC2CCCC12
|
O=C1OCC2C=CCN12
| 125.127
| 30.982
| 0.377
| 2
| 0
|
18,381
| 3.32973
| 2.2601
| 1.50912
| 1.0668
| 72.67
| -0.2354
| 0.0219
| 0.2573
| 860.2135
| 0.155868
| -347.78663
| -347.779862
| -347.778918
| -347.817248
| 27.221
|
C1C2CC=CCOC12
|
C1=CCC2CC2OC1
| false
|
C1CCC2CC2CC1
|
C1=CCC2CC2OC1
| 110.156
| 31.604
| 1.3514
| 1
| 0
|
87,591
| 3.2587
| 1.31462
| 1.21791
| 1.8869
| 81.47
| -0.2328
| 0.0017
| 0.2345
| 1,113.6068
| 0.159459
| -385.8652
| -385.85734
| -385.856396
| -385.897367
| 31.219
|
CC1CC11C=CC2OC12
|
CC1CC12C=CC1OC12
| false
|
CC1CC12CCC1CC12
|
C1=CC2(CC2)C2OC12
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
47,865
| 2.3646
| 1.73096
| 1.11457
| 3.6828
| 70.98
| -0.2372
| -0.0688
| 0.1684
| 1,071.2044
| 0.137839
| -455.147946
| -455.139747
| -455.138803
| -455.181412
| 30.208
|
N=C1NCCOCC1=O
|
N=C1NCCOCC1=O
| true
|
CC1CCCCCC1C
|
N=C1NCCOCC1=O
| 128.131
| 31.5554
| -0.84743
| 3
| 2
|
87,992
| 2.61198
| 1.23966
| 1.19529
| 1.9975
| 82.13
| -0.2398
| 0.067
| 0.3068
| 1,221.8257
| 0.191847
| -404.318632
| -404.308706
| -404.307762
| -404.352999
| 37.384
|
CC1NC11COC1(C)C
|
CC1NC12COC2(C)C
| false
|
CC1CC12CCC2(C)C
|
C1NC12COC2
| 127.187
| 35.3597
| 0.5257
| 2
| 1
|
53,255
| 4.11653
| 0.77583
| 0.7487
| 3.7115
| 85.55
| -0.2542
| 0.0018
| 0.2561
| 1,567.2314
| 0.133833
| -380.839496
| -380.829455
| -380.828511
| -380.876226
| 34.561
|
CC#CC1NC1(C)C#N
|
CC#CC1NC1(C)C#N
| true
|
CCCC1CC1(C)CC
|
C1CN1
| 120.155
| 34.3917
| 0.26378
| 2
| 1
|
12,198
| 4.22794
| 1.44279
| 1.24416
| 3.6356
| 69.13
| -0.2777
| 0.0213
| 0.299
| 997.0788
| 0.141967
| -363.870551
| -363.862333
| -363.861389
| -363.903093
| 30.244
|
CC1CC(C#N)C1O
|
CC1CC(C#N)C1O
| true
|
CCC1CC(C)C1C
|
C1CCC1
| 111.144
| 28.8908
| 0.52688
| 2
| 1
|
65,738
| 3.51424
| 1.05138
| 1.00159
| 1.1162
| 72.14
| -0.2509
| -0.0299
| 0.221
| 1,230.5499
| 0.146269
| -439.11368
| -439.104738
| -439.103794
| -439.148514
| 31.945
|
CC1(CC=O)CN=CO1
|
CC1(CC=O)CN=CO1
| true
|
CCCC1(C)CCCC1
|
C1=NCCO1
| 127.143
| 33.53
| 0.3926
| 3
| 0
|
106,650
| 2.72816
| 1.30966
| 1.05553
| 2.5003
| 74.8
| -0.2564
| 0.0192
| 0.2756
| 1,195.2682
| 0.14579
| -439.057853
| -439.048806
| -439.047861
| -439.091647
| 33.742
|
CCC12CC1(O)C(=N)O2
|
CCC12CC1(O)C(=N)O2
| true
|
CCC12CC(C)C1(C)C2
|
N=C1OC2CC12
| 127.143
| 31.4005
| 0.27747
| 3
| 2
|
80,228
| 2.36746
| 1.58941
| 1.20598
| 4.9618
| 60.83
| -0.2686
| -0.0468
| 0.2217
| 1,008.6234
| 0.087042
| -493.688637
| -493.680826
| -493.679882
| -493.721371
| 28.154
|
OC1C2OC(=O)C12C=O
|
O=CC12C(=O)OC1C2O
| false
|
CCC12C(C)CC1C2C
|
O=C1OC2CC12
| 128.083
| 24.3838
| -1.5284
| 4
| 1
|
16,801
| 3.72904
| 2.00303
| 1.40846
| 5.9305
| 66.62
| -0.2186
| -0.026
| 0.1927
| 840.7082
| 0.109223
| -378.724692
| -378.718056
| -378.717112
| -378.755211
| 26.021
|
NC1=CC(=O)C2NC12
|
NC1=CC(=O)C2NC12
| true
|
CC1CC(C)C2CC12
|
O=C1C=CC2NC12
| 110.116
| 27.9891
| -1.2479
| 3
| 2
|
21,683
| 5.34307
| 1.31557
| 1.07522
| 2.911
| 60.57
| -0.2311
| 0.0004
| 0.2315
| 1,036.1177
| 0.107894
| -415.846836
| -415.839306
| -415.838362
| -415.878971
| 27.484
|
NC1=NOC(CO)=C1
|
Nc1cc(CO)on1
| false
|
CCC1CCC(C)C1
|
c1cnoc1
| 114.104
| 26.8382
| -0.2509
| 4
| 2
|
82,182
| 2.78304
| 1.56543
| 1.27146
| 1.8345
| 81.12
| -0.2484
| 0.0828
| 0.3312
| 1,093.2614
| 0.182857
| -387.076504
| -387.068191
| -387.067247
| -387.108768
| 33.286
|
CC1C2OC2C2(C)CC12
|
CC1C2OC2C2(C)CC12
| true
|
CC1C2CC2C2(C)CC12
|
C1C2CC2C2OC12
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
34,887
| 2.31807
| 1.74776
| 1.20809
| 4.577
| 69.56
| -0.2588
| 0.0206
| 0.2793
| 1,014.865
| 0.112767
| -416.740508
| -416.73307
| -416.732126
| -416.772634
| 28.171
|
N#CC1C2NC2C11CO1
|
N#CC1C2NC2C12CO2
| false
|
CCC1C2CC2C12CC2
|
C1OC12CC1NC12
| 122.127
| 28.4977
| -0.75082
| 3
| 1
|
33,590
| 3.97525
| 1.51463
| 1.37218
| 2.112
| 79.05
| -0.2299
| 0.0203
| 0.2502
| 953.9816
| 0.12522
| -363.49222
| -363.48566
| -363.484716
| -363.522944
| 27.201
|
C#CC12C3C4CC1C4N23
|
C#CC12C3CC4C3N1C42
| false
|
CCC12C3CC4C3C1C42
|
C1C2C3C1C1C2N31
| 117.151
| 32.576
| 0.0745
| 1
| 0
|
56,076
| 7.0012
| 0.49846
| 0.46934
| 4.8922
| 85.09
| -0.2653
| -0.0395
| 0.2258
| 2,178.5494
| 0.121471
| -400.765072
| -400.755066
| -400.754122
| -400.802108
| 33.51
|
CC(=O)CCC#CC#N
|
CC(=O)CCC#CC#N
| true
|
CCCCCCC(C)C
| 121.139
| 33.304
| 0.88258
| 2
| 0
|
|
63,859
| 2.3452
| 1.57487
| 1.26345
| 0.8656
| 82.53
| -0.2304
| 0.0336
| 0.264
| 1,091.7642
| 0.156081
| -385.827696
| -385.818587
| -385.817643
| -385.860748
| 35.527
|
CC1(C)OC2CC12C#C
|
C#CC12CC1OC2(C)C
| false
|
CCC12CC1CC2(C)C
|
C1OC2CC12
| 122.167
| 34.835
| 1.1871
| 1
| 0
|
66,726
| 1.95417
| 1.84645
| 1.79012
| 1.286
| 75.48
| -0.2021
| 0.061
| 0.2632
| 969.66
| 0.145382
| -401.831637
| -401.823122
| -401.822178
| -401.864205
| 32.652
|
CC12C3C4N3C1(C)C24O
|
CC12C3C4N3C1(C)C42O
| false
|
CC12C3C4C3C1(C)C42C
|
C12C3C1N1C2C31
| 123.155
| 30.8768
| -0.4239
| 2
| 1
|
108,656
| 1.99009
| 1.68742
| 0.9818
| 4.7239
| 82.96
| -0.2077
| 0.0018
| 0.2095
| 1,224.7418
| 0.160163
| -419.246306
| -419.237136
| -419.236191
| -419.280334
| 34.227
|
CCC1=C(N)COC1=N
|
CCC1=C(N)COC1=N
| true
|
CCC1C(C)CCC1C
|
N=C1C=CCO1
| 126.159
| 35.1831
| 0.61667
| 3
| 2
|
112,427
| 1.94245
| 1.45323
| 0.92615
| 3.9727
| 82.6
| -0.2346
| 0.0385
| 0.2732
| 1,337.7249
| 0.195068
| -404.411611
| -404.402149
| -404.401205
| -404.44584
| 35.915
|
CCC1NC(=O)CC1C
|
CCC1NC(=O)CC1C
| true
|
CCC1CC(C)CC1C
|
O=C1CCCN1
| 127.187
| 36.0027
| 0.921
| 1
| 1
|
128,989
| 4.27156
| 1.70086
| 1.21648
| 4.4069
| 67.8
| -0.244
| -0.0825
| 0.1615
| 897.083
| 0.082694
| -427.84313
| -427.837568
| -427.836624
| -427.87312
| 21.652
|
N1N=C2C=NN=CC2=N1
|
c1nncc2n[nH]nc12
| false
|
C1CCC2CCCC2C1
|
c1nncc2n[nH]nc12
| 121.103
| 29.4787
| -0.2521
| 4
| 1
|
6,169
| 3.65877
| 1.4189
| 1.34993
| 2.5208
| 65.13
| -0.2455
| 0.0171
| 0.2626
| 997.455
| 0.140119
| -401.027869
| -401.019052
| -401.018108
| -401.060869
| 32.401
|
CC1(C)OC1C(N)=O
|
CC1(C)OC1C(N)=O
| true
|
CC(C)C1CC1(C)C
|
C1CO1
| 115.132
| 28.1464
| -0.3509
| 2
| 1
|
7,341
| 4.26826
| 0.94408
| 0.87753
| 1.1386
| 71.67
| -0.241
| -0.0101
| 0.2309
| 1,389.0533
| 0.173948
| -386.162882
| -386.152635
| -386.151691
| -386.198964
| 35.487
|
CC(C)C(=O)CCO
|
CC(C)C(=O)CCO
| true
|
CCCC(C)C(C)C
| 116.16
| 31.5478
| 0.5939
| 2
| 1
|
|
34,795
| 2.38991
| 1.5772
| 1.11663
| 4.0493
| 71.58
| -0.2874
| -0.0268
| 0.2606
| 1,053.8829
| 0.102409
| -395.665741
| -395.658453
| -395.657508
| -395.697784
| 27.223
|
N#CC1N2CC1(C2)C#N
|
N#CC1N2CC1(C#N)C2
| false
|
CCC1C2CC1(CC)C2
|
C1C2CN1C2
| 119.127
| 29.02
| -0.28224
| 3
| 0
|
16,134
| 3.99022
| 1.79188
| 1.46418
| 3.2924
| 71.05
| -0.2378
| -0.0157
| 0.2222
| 872.7297
| 0.131225
| -346.616353
| -346.609557
| -346.608613
| -346.647258
| 26.311
|
O=CC12CC1CC=C2
|
O=CC12C=CCC1C2
| false
|
CCC12CCCC1C2
|
C1=CC2CC2C1
| 108.14
| 30.361
| 1.1515
| 1
| 0
|
124,280
| 2.73043
| 1.58683
| 1.00981
| 3.4043
| 70.81
| -0.224
| -0.0474
| 0.1766
| 1,104.636
| 0.113496
| -453.994147
| -453.986109
| -453.985165
| -454.027329
| 29.448
|
CC(=O)C1=NNC=C1O
|
CC(=O)c1n[nH]cc1O
| false
|
CC(C)C1CCCC1C
|
c1cn[nH]c1
| 126.115
| 30.257
| 0.3179
| 3
| 2
|
57,545
| 3.5737
| 0.71014
| 0.6987
| 1.1657
| 82.61
| -0.2619
| 0.0639
| 0.3258
| 1,745.1697
| 0.202564
| -425.412253
| -425.40155
| -425.400606
| -425.448405
| 39.562
|
CC(C)(O)CCC1CO1
|
CC(C)(O)CCC1CO1
| true
|
CC(C)(C)CCC1CC1
|
C1CO1
| 130.187
| 35.2718
| 0.9363
| 2
| 1
|
105,511
| 2.02291
| 1.31498
| 1.12856
| 3.2933
| 80.93
| -0.2347
| 0.0678
| 0.3025
| 1,267.5417
| 0.204088
| -425.400779
| -425.390376
| -425.389432
| -425.435929
| 38.403
|
CC(C)C1(CO)COC1
|
CC(C)C1(CO)COC1
| true
|
CCC1(C(C)C)CCC1
|
C1COC1
| 130.187
| 35.1758
| 0.6513
| 2
| 1
|
93,312
| 2.05859
| 1.64125
| 1.1164
| 4.8268
| 75.9
| -0.2608
| -0.0437
| 0.2171
| 1,134.8431
| 0.147663
| -402.002167
| -401.993469
| -401.992525
| -402.03588
| 32.114
|
CC1CCC(=O)C1C#N
|
CC1CCC(=O)C1C#N
| true
|
CCC1C(C)CCC1C
|
O=C1CCCC1
| 123.155
| 32.508
| 1.12518
| 2
| 0
|
39,695
| 3.7088
| 1.72538
| 1.5935
| 1.4966
| 77.95
| -0.2245
| 0.0756
| 0.3001
| 900.8403
| 0.149708
| -364.734568
| -364.728305
| -364.727361
| -364.764822
| 27.171
|
C1CC11C2C3C2C2C3N12
|
C1CC12C1C3C1C1C3N12
| false
|
C1CC12C1C3C1C1C3C12
|
C1CC12C1C3C1C1C3N12
| 119.167
| 31.85
| 0.4612
| 1
| 0
|
50,772
| 12.69803
| 0.41786
| 0.40745
| 1.7542
| 108.87
| -0.2408
| -0.0607
| 0.1801
| 2,456.9192
| 0.08542
| -382.225308
| -382.215871
| -382.214927
| -382.260974
| 32.1
|
O=CCC#CC#CC#C
|
C#CC#CC#CCC=O
| false
|
CCCCCCCCC
| 116.119
| 35.066
| 0.2154
| 1
| 0
|
|
73,111
| 2.66698
| 1.56837
| 1.29626
| 5.1749
| 71.59
| -0.2389
| 0.0187
| 0.2575
| 1,038.0823
| 0.148413
| -439.118055
| -439.110193
| -439.109249
| -439.15043
| 30.475
|
CC12CNC1CC(=O)O2
|
CC12CNC1CC(=O)O2
| true
|
CC1CC2CCC2(C)C1
|
O=C1CC2NCC2O1
| 127.143
| 30.9047
| -0.3362
| 3
| 1
|
86,107
| 2.41168
| 1.49764
| 1.03089
| 1.269
| 84.91
| -0.2177
| 0.0243
| 0.242
| 1,214.0427
| 0.183472
| -387.097656
| -387.089018
| -387.088074
| -387.130473
| 34.187
|
CC1=CC2CC2C(O)C1
|
CC1=CC2CC2C(O)C1
| true
|
CC1CC(C)C2CC2C1
|
C1=CC2CC2CC1
| 124.183
| 35.9778
| 1.3334
| 1
| 1
|
24,752
| 3.58132
| 1.23145
| 0.91636
| 6.6911
| 73.42
| -0.2495
| -0.0762
| 0.1733
| 1,158.7854
| 0.091089
| -415.671437
| -415.663977
| -415.663033
| -415.703954
| 27.06
|
O=C(C#N)C1=CNC=C1
|
N#CC(=O)c1cc[nH]c1
| false
|
CCC(C)C1CCCC1
|
c1cc[nH]c1
| 120.111
| 30.7362
| 0.72098
| 2
| 1
|
1,818
| 4.05904
| 2.15603
| 1.98902
| 1.5465
| 59.77
| -0.262
| 0.0839
| 0.3459
| 748.4251
| 0.146283
| -346.839595
| -346.831766
| -346.830822
| -346.870906
| 29.424
|
CC(C)(O)C1CO1
|
CC(C)(O)C1CO1
| true
|
CC(C)(C)C1CC1
|
C1CO1
| 102.133
| 26.0378
| 0.1561
| 2
| 1
|
79,319
| 3.86802
| 1.23245
| 1.15542
| 2.9882
| 78.11
| -0.2398
| -0.0307
| 0.209
| 1,116.7087
| 0.14743
| -401.885229
| -401.877262
| -401.876318
| -401.917808
| 30.199
|
CC1C2C3CN1C23C=O
|
CC1C2C3CN1C32C=O
| false
|
CCC12C3CC1C2C3C
|
C1C2C3CN1C23
| 123.155
| 31.943
| -0.1122
| 2
| 0
|
10,141
| 2.79532
| 1.41036
| 0.98744
| 4.5876
| 63.51
| -0.3134
| -0.0368
| 0.2766
| 1,140.5867
| 0.105232
| -378.721445
| -378.71276
| -378.711816
| -378.75548
| 29.087
|
CCOC(C#N)C#N
|
CCOC(C#N)C#N
| true
|
CCCC(CC)CC
| 110.116
| 26.64
| 0.43866
| 3
| 0
|
|
107,554
| 2.3941
| 1.55667
| 1.08682
| 2.6139
| 80.79
| -0.22
| 0.0265
| 0.2465
| 1,165.5546
| 0.17109
| -403.132959
| -403.124016
| -403.123072
| -403.166257
| 34.038
|
CC1=CCC2NC12CO
|
CC1=CCC2NC12CO
| true
|
CCC12CC1CCC2C
|
C1=CC2NC2C1
| 125.171
| 35.1145
| 0.0393
| 2
| 2
|
129,198
| 3.46256
| 1.35492
| 0.97385
| 2.0511
| 84.83
| -0.2413
| -0.0727
| 0.1686
| 1,135.7384
| 0.115909
| -412.976423
| -412.969068
| -412.968124
| -413.008697
| 28.02
|
N=C1NN=CC(=N)C=C1
|
N=c1ccc(=N)[nH]nc1
| false
|
CC1CCCC(C)CC1
|
N=c1ccc(=N)[nH]nc1
| 122.131
| 30.2971
| -0.63136
| 3
| 3
|
122,579
| 5.24909
| 0.69356
| 0.64796
| 2.0486
| 76.58
| -0.2485
| 0.0235
| 0.272
| 1,742.6179
| 0.170961
| -440.288685
| -440.279271
| -440.278327
| -440.324491
| 32.706
|
COCCC1CN=CO1
|
COCCC1CN=CO1
| true
|
CCCCC1CCCC1
|
C1=NCCO1
| 129.159
| 34.725
| 0.45
| 3
| 0
|
5,618
| 3.17806
| 1.78997
| 1.24755
| 1.7256
| 70.38
| -0.1933
| 0.0323
| 0.2256
| 985.8758
| 0.143018
| -363.888911
| -363.88082
| -363.879876
| -363.921392
| 30.036
|
CCC1=COC=C1N
|
CCc1cocc1N
| false
|
CCC1CCCC1C
|
c1ccoc1
| 111.144
| 32.4984
| 1.4242
| 2
| 1
|
85,370
| 2.23403
| 1.77017
| 1.05157
| 3.8095
| 84.91
| -0.2321
| -0.0601
| 0.172
| 1,142.141
| 0.148785
| -401.967013
| -401.958962
| -401.958017
| -401.999608
| 31.169
|
CC1OC(=N)C=CC=C1
|
CC1C=CC=CC(=N)O1
| false
|
CC1CCCCC(C)C1
|
N=C1C=CC=CCO1
| 123.155
| 36.5537
| 1.49477
| 2
| 1
|
79,608
| 2.25225
| 1.96737
| 1.524
| 4.4156
| 72.13
| -0.2383
| -0.0149
| 0.2234
| 942.9715
| 0.137313
| -417.9737
| -417.966262
| -417.965317
| -418.005475
| 29.033
|
CC1C2C3NC3C(=O)N12
|
CC1C2C3NC3C(=O)N12
| true
|
CC1C2CC2C2C(C)C12
|
O=C1C2NC2C2CN12
| 124.143
| 30.8077
| -1.0603
| 2
| 1
|
90,659
| 4.48702
| 1.02701
| 0.99124
| 2.9987
| 72.41
| -0.2364
| -0.0376
| 0.1987
| 1,229.1404
| 0.133437
| -458.926827
| -458.918309
| -458.917365
| -458.95987
| 31.947
|
CC1OC2C1C2(O)C=O
|
CC1OC2C1C2(O)C=O
| true
|
CCC1(C)C2CC(C)C21
|
C1OC2CC12
| 128.127
| 28.8388
| -0.6665
| 3
| 1
|
52,830
| 2.73341
| 0.99374
| 0.95314
| 4.6145
| 74.3
| -0.255
| -0.0033
| 0.2518
| 1,342.2613
| 0.122776
| -437.873521
| -437.863878
| -437.862934
| -437.910316
| 32.928
|
CC#CC1(N)COC1=O
|
CC#CC1(N)COC1=O
| true
|
CCCC1(C)CCC1C
|
O=C1CCO1
| 125.127
| 31.3274
| -0.736
| 3
| 1
|
63,237
| 2.5315
| 1.62843
| 1.36253
| 2.4463
| 80.14
| -0.2243
| 0.0064
| 0.2307
| 1,047.3062
| 0.170888
| -403.127452
| -403.118927
| -403.117983
| -403.16009
| 33.773
|
CC1(O)C=CCN2CC12
|
CC1(O)C=CCN2CC21
| false
|
CC1(C)CCCC2CC21
|
C1=CCN2CC2C1
| 125.171
| 35.1248
| -0.0086
| 2
| 1
|
71,907
| 3.12992
| 1.68353
| 1.60418
| 1.2082
| 80.14
| -0.2461
| 0.0841
| 0.3302
| 964.2146
| 0.185824
| -387.111252
| -387.104291
| -387.103346
| -387.141995
| 30.028
|
CC12CC3CC(C1)C3O2
|
CC12CC3CC(C1)C3O2
| true
|
CC12CC3CC(C1)C3C2
|
C1C2CC3CC1C3O2
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
82,665
| 3.0838
| 1.67132
| 1.34186
| 1.7047
| 71.09
| -0.2367
| -0.017
| 0.2197
| 967.7662
| 0.136947
| -421.796712
| -421.789767
| -421.788823
| -421.827895
| 27.945
|
CC1C2OC3C2C(=O)C13
|
CC1C2OC3C1C(=O)C23
| false
|
CC1C2CC3C1C(C)C23
|
O=C1C2CC3OC2C13
| 124.139
| 29.812
| 0.2186
| 2
| 0
|
109,389
| 2.98302
| 1.08351
| 0.86921
| 1.154
| 88.9
| -0.2308
| 0.0155
| 0.2463
| 1,432.9219
| 0.206997
| -388.2991
| -388.289825
| -388.28888
| -388.333407
| 35.32
|
CCC1=CCCCOC1
|
CCC1=CCCCOC1
| true
|
CCC1CCCCCC1
|
C1=CCOCCC1
| 126.199
| 38.427
| 2.1332
| 1
| 0
|
19,087
| 3.3729
| 2.40723
| 1.88285
| 1.5534
| 66.86
| -0.2203
| 0.0934
| 0.3137
| 763.2587
| 0.144856
| -363.822454
| -363.81621
| -363.815266
| -363.852474
| 25.309
|
C1C2CC3OC3CN12
|
C1C2OC2CN2CC12
| false
|
C1C2CC3CC3CC12
|
C1C2OC2CN2CC12
| 111.144
| 28.639
| -0.1583
| 2
| 0
|
18,411
| 3.31973
| 2.21249
| 1.48825
| 1.5594
| 63.38
| -0.2559
| 0.0679
| 0.3238
| 842.3467
| 0.145427
| -400.962392
| -400.95589
| -400.954946
| -400.992885
| 25.793
|
C1OCC2NC2CO1
|
C1OCC2NC2CO1
| true
|
C1CCC2CC2CC1
|
C1OCC2NC2CO1
| 115.132
| 27.4827
| -0.6689
| 3
| 1
|
18,984
| 4.50429
| 2.34004
| 1.91069
| 0.9945
| 55.73
| -0.246
| 0.0606
| 0.3067
| 689.5261
| 0.109028
| -419.595377
| -419.589981
| -419.589037
| -419.624672
| 21.938
|
C1OC2C3OC2C3O1
|
C1OC2C3OC2C3O1
| true
|
C1CC2C3CC2C3C1
|
C1OC2C3OC2C3O1
| 114.1
| 23.274
| -0.4911
| 3
| 0
|
31,517
| 3.22439
| 1.08084
| 0.86057
| 0.8017
| 77.72
| -0.174
| 0.0357
| 0.2097
| 1,360.7081
| 0.146816
| -439.112051
| -439.102453
| -439.101509
| -439.146746
| 34.765
|
CCC1=CC(O)=C(N)O1
|
CCc1cc(O)c(N)o1
| false
|
CCC1CC(C)C(C)C1
|
c1ccoc1
| 127.143
| 34.1632
| 1.1298
| 3
| 2
|
5,100
| 3.39478
| 2.12077
| 1.32706
| 3.5481
| 68.35
| -0.1835
| 0.0369
| 0.2204
| 905.2485
| 0.130382
| -379.952276
| -379.944101
| -379.943157
| -379.985291
| 29.168
|
CN1C(=N)OC=C1C
|
Cc1coc(=N)n1C
| false
|
CC1CCC(C)C1C
|
N=c1[nH]cco1
| 112.132
| 28.2707
| 0.40599
| 3
| 1
|
52,374
| 6.66408
| 0.58509
| 0.5415
| 4.4225
| 70.85
| -0.2618
| -0.0675
| 0.1943
| 1,883.836
| 0.106887
| -457.723353
| -457.713312
| -457.712368
| -457.760425
| 32.907
|
O=CCOCC(=O)C#C
|
C#CC(=O)COCC=O
| false
|
CCCCCC(C)CC
| 126.111
| 30.723
| -0.5958
| 3
| 0
|
|
59,141
| 3.07363
| 1.20089
| 1.09461
| 1.6142
| 85.44
| -0.2175
| 0.0672
| 0.2847
| 1,239.9759
| 0.194006
| -367.116867
| -367.108098
| -367.107154
| -367.150072
| 34.653
|
CC(C)C1C2C3CN3C12
|
CC(C)C1C2C3CN3C12
| true
|
CC(C)C1C2C3CC3C12
|
C1C2C1N1CC21
| 123.199
| 36.1
| 0.9548
| 1
| 0
|
91,269
| 2.69238
| 1.47395
| 1.27198
| 3.209
| 79.08
| -0.2514
| 0.031
| 0.2824
| 1,090.0422
| 0.172724
| -403.16821
| -403.16016
| -403.159216
| -403.201439
| 31.371
|
CC1CC2OC(=N)CC12
|
CC1CC2OC(=N)CC12
| true
|
CC1CC2CC(C)C2C1
|
N=C1CC2CCC2O1
| 125.171
| 34.4877
| 1.40857
| 2
| 1
|
31,903
| 3.61928
| 1.12418
| 0.86244
| 1.1703
| 82.48
| -0.1928
| -0.0083
| 0.1845
| 1,278.9367
| 0.111142
| -420.615294
| -420.606785
| -420.605841
| -420.648953
| 30.868
|
COC1=CC=C(O1)C#C
|
C#Cc1ccc(OC)o1
| false
|
CCC1CCC(CC)C1
|
c1ccoc1
| 122.123
| 33.195
| 1.2695
| 2
| 0
|
129,140
| 3.94796
| 1.28689
| 0.98704
| 5.2243
| 75.87
| -0.2562
| -0.0812
| 0.175
| 1,094.2614
| 0.077836
| -427.77775
| -427.770429
| -427.769485
| -427.809843
| 27.083
|
N=C1N=NNC(=N1)C#C
|
C#Cc1nc(=N)nn[nH]1
| false
|
CCC1CCCC(C)C1
|
N=c1nc[nH]nn1
| 121.103
| 27.9674
| -1.33953
| 4
| 2
|
112,578
| 3.4069
| 0.96714
| 0.91981
| 2.4434
| 78.16
| -0.2544
| 0.0217
| 0.2761
| 1,349.7665
| 0.156539
| -422.974163
| -422.964532
| -422.963588
| -423.008945
| 35.793
|
CC1(CC(CO)O1)C#C
|
C#CC1(C)CC(CO)O1
| false
|
CCC1CC(C)(CC)C1
|
C1COC1
| 126.155
| 33.8138
| 0.1595
| 2
| 1
|
106,482
| 2.62675
| 1.74966
| 1.3149
| 3.7079
| 67.78
| -0.246
| 0.0089
| 0.255
| 992.8653
| 0.13637
| -458.966639
| -458.958976
| -458.958032
| -458.998816
| 29.369
|
COC12CC(C1)OC2=O
|
COC12CC(C1)OC2=O
| true
|
CCC12CC(CC1C)C2
|
O=C1OC2CC1C2
| 128.127
| 28.854
| 0.0908
| 3
| 0
|
110,162
| 2.65011
| 1.20161
| 0.90593
| 2.8477
| 72.26
| -0.2519
| -0.0154
| 0.2365
| 1,265.7667
| 0.124213
| -434.052959
| -434.044183
| -434.043239
| -434.087016
| 31.147
|
CNC1C(OC1=N)C#N
|
CNC1C(=N)OC1C#N
| false
|
CCC1CC(C)C1CC
|
N=C1CCO1
| 125.131
| 31.0604
| -0.52595
| 4
| 2
|
98,196
| 2.8417
| 1.02078
| 0.96384
| 2.9529
| 72.71
| -0.2377
| 0.036
| 0.2738
| 1,348.7894
| 0.168321
| -477.45538
| -477.444441
| -477.443496
| -477.491597
| 38.952
|
CNC(=O)C(C)(O)CO
|
CNC(=O)C(C)(O)CO
| true
|
CCC(C)C(C)(C)CC
| 133.147
| 31.7763
| -1.5243
| 3
| 3
|
|
104,938
| 2.92742
| 0.86215
| 0.7188
| 1.6861
| 92.17
| -0.2452
| -0.0275
| 0.2178
| 1,572.4529
| 0.132581
| -384.617572
| -384.607943
| -384.606999
| -384.652489
| 34.93
|
CCC1(CO1)C#CC#C
|
C#CC#CC1(CC)CO1
| false
|
CCCCC1(CC)CC1
|
C1CO1
| 120.151
| 35.583
| 0.802
| 1
| 0
|
116,512
| 2.74218
| 1.14711
| 0.88576
| 2.5916
| 81.7
| -0.2524
| 0.0769
| 0.3293
| 1,377.0685
| 0.207792
| -425.432362
| -425.423222
| -425.422278
| -425.466325
| 35.188
|
OCC1CCCCCO1
|
OCC1CCCCCO1
| true
|
CCC1CCCCCC1
|
C1CCCOCC1
| 130.187
| 35.2938
| 0.9379
| 2
| 1
|
502
| 18.86105
| 1.34062
| 1.32968
| 0.0008
| 48.98
| -0.2578
| -0.0386
| 0.2193
| 826.9499
| 0.093635
| -306.384286
| -306.377325
| -306.376381
| -306.416352
| 21.865
|
O=CCCC=O
|
O=CCCC=O
| true
|
CCCCCC
| 86.09
| 21.362
| 0.1644
| 2
| 0
|
|
104,911
| 2.12764
| 1.44721
| 1.02204
| 5.345
| 80.54
| -0.2735
| 0.0376
| 0.3111
| 1,245.2227
| 0.168132
| -403.157133
| -403.146856
| -403.145912
| -403.191907
| 37.814
|
CCC1(CC1(C)O)C#N
|
CCC1(C#N)CC1(C)O
| false
|
CCC1(CC)CC1(C)C
|
C1CC1
| 125.171
| 33.5778
| 1.06108
| 2
| 1
|
36,856
| 3.59959
| 1.09729
| 1.02911
| 1.1914
| 85.91
| -0.2185
| 0.0819
| 0.3004
| 1,272.4601
| 0.195207
| -367.14479
| -367.136272
| -367.135328
| -367.178319
| 33.214
|
C(N1CC1)C12CC1CC2
|
C1CC2(CN3CC3)CC12
| false
|
C1CC1CC12CCC1C2
|
C1CC2(CN3CC3)CC12
| 123.199
| 36.214
| 1.1021
| 1
| 0
|
117,525
| 2.13906
| 1.15772
| 0.85865
| 2.3935
| 75.62
| -0.2461
| 0.0174
| 0.2635
| 1,391.0042
| 0.144415
| -439.069686
| -439.059078
| -439.058134
| -439.10687
| 36.844
|
COCC(C#C)C(N)=O
|
C#CC(COC)C(N)=O
| false
|
CCCC(CC)C(C)C
| 127.143
| 33.3934
| -0.6325
| 2
| 1
|
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