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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
96,089
| 2.75232
| 1.30676
| 1.02034
| 1.0701
| 86.06
| -0.2373
| 0.0858
| 0.3231
| 1,269.0167
| 0.207084
| -388.298783
| -388.290125
| -388.289181
| -388.331584
| 34.816
|
CC1CC2(CC2)CCO1
|
CC1CC2(CCO1)CC2
| false
|
CC1CCCC2(CC2)C1
|
C1CC2(CCO1)CC2
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
95,250
| 2.6121
| 1.52035
| 1.21149
| 2.1136
| 77.75
| -0.2453
| 0.0758
| 0.3211
| 1,105.3692
| 0.184791
| -424.215327
| -424.207329
| -424.206385
| -424.247457
| 32.586
|
OC1CCC2CC2OC1
|
OC1CCC2CC2OC1
| true
|
CC1CCC2CC2CC1
|
C1CCC2CC2OC1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
14,166
| 3.19232
| 2.1972
| 1.83673
| 1.3697
| 73.92
| -0.2523
| 0.0731
| 0.3254
| 836.3958
| 0.17853
| -349.000665
| -348.993286
| -348.992342
| -349.031457
| 30.4
|
CC1(O)C2CC1CC2
|
CC1(O)C2CCC1C2
| false
|
CC1(C)C2CCC1C2
|
C1CC2CC1C2
| 112.172
| 31.4548
| 1.1673
| 1
| 1
|
111,408
| 2.50566
| 1.12827
| 0.89985
| 0.1999
| 92.44
| -0.2477
| 0.0871
| 0.3348
| 1,456.0648
| 0.228942
| -352.336775
| -352.326817
| -352.325873
| -352.371814
| 37.886
|
CCC1C2CC2C1CC
|
CCC1C(CC)C2CC12
| false
|
CCC1C(CC)C2CC12
|
C1CC2CC12
| 124.227
| 39.159
| 2.6885
| 0
| 0
|
90,703
| 3.06399
| 1.40822
| 1.18076
| 1.06
| 79.75
| -0.2133
| 0.0205
| 0.2338
| 1,114.7438
| 0.171849
| -403.125567
| -403.117289
| -403.116345
| -403.15816
| 32.458
|
CC1C=CC2C(O)CN12
|
CC1C=CC2C(O)CN12
| true
|
CC1CC2C(C)CCC12
|
C1=CC2CCN2C1
| 125.171
| 35.1028
| -0.0102
| 2
| 1
|
133,844
| 3.05945
| 2.09152
| 1.91351
| 3.7203
| 75.49
| -0.1857
| 0.0267
| 0.2125
| 806.2521
| 0.135702
| -384.556879
| -384.549986
| -384.549041
| -384.58755
| 28.632
|
OC12C3C1C1=CC3CC21
|
OC12C3CC4C=C3C1C42
| false
|
CC12C3CC4CC3C1C42
|
C1=C2C3CC1C1C2C31
| 120.151
| 31.6098
| 0.5532
| 1
| 1
|
68,592
| 1.97831
| 1.79481
| 1.50824
| 0.0857
| 91.69
| -0.2685
| 0.0787
| 0.3472
| 1,108.335
| 0.229817
| -352.360549
| -352.351359
| -352.350415
| -352.393301
| 37.654
|
CC12CC(CC1)C2(C)C
|
CC12CCC(C1)C2(C)C
| false
|
CC12CCC(C1)C2(C)C
|
C1CC2CC1C2
| 124.227
| 39.229
| 2.8326
| 0
| 0
|
98,098
| 3.76923
| 1.05392
| 0.84808
| 0.936
| 73.28
| -0.2384
| -0.0406
| 0.1978
| 1,348.1442
| 0.135359
| -455.172207
| -455.162759
| -455.161815
| -455.207452
| 32.453
|
CNC(=O)C(=O)N1CC1
|
CNC(=O)C(=O)N1CC1
| true
|
CCC(C)C(C)C1CC1
|
C1CN1
| 128.131
| 30.6467
| -1.4254
| 2
| 1
|
113,919
| 3.41535
| 0.71164
| 0.67065
| 2.2567
| 86.32
| -0.2455
| 0.0693
| 0.3148
| 1,807.5794
| 0.216502
| -405.526181
| -405.515379
| -405.514435
| -405.563042
| 39.493
|
CC(C)CC1NC1CO
|
CC(C)CC1NC1CO
| true
|
CCC1CC1CC(C)C
|
C1CN1
| 129.203
| 37.2525
| 0.3652
| 2
| 2
|
71,889
| 2.77683
| 1.69632
| 1.29971
| 2.4682
| 74.52
| -0.2438
| 0.0765
| 0.3203
| 1,008.9352
| 0.158656
| -422.985251
| -422.977255
| -422.976311
| -423.017083
| 32.455
|
OC12CC3CC(O)(C1)C23
|
OC12CC3CC(O)(C1)C32
| false
|
CC12CC3CC(C)(C1)C32
|
C1C2CC3CC1C23
| 126.155
| 30.7306
| -0.1079
| 2
| 2
|
18,298
| 2.87417
| 2.02503
| 1.75482
| 1.2835
| 73.45
| -0.2437
| 0.0663
| 0.3099
| 877.557
| 0.179971
| -349.00452
| -348.997125
| -348.996181
| -349.035737
| 29.588
|
OC1C2CCCCC12
|
OC1C2CCCCC12
| true
|
CC1C2CCCCC12
|
C1CCC2CC2C1
| 112.172
| 31.4548
| 1.1673
| 1
| 1
|
44,021
| 4.78443
| 1.61128
| 1.40933
| 2.7328
| 64.68
| -0.258
| -0.0157
| 0.2424
| 868.9832
| 0.102311
| -436.585304
| -436.579552
| -436.578608
| -436.615274
| 23.839
|
O=C1OC23CN4C2C1C34
|
O=C1OC23CN4C2C1C43
| false
|
CC1CC23CC4C2C1C43
|
O=C1OC23CN4C2C1C43
| 123.111
| 26.595
| -1.0218
| 3
| 0
|
73,163
| 2.40468
| 1.38944
| 1.26473
| 0.7431
| 88.3
| -0.25
| 0.0474
| 0.2974
| 1,150.6701
| 0.18174
| -349.904217
| -349.895328
| -349.894384
| -349.937514
| 34.939
|
CC12CCC1CC2C#C
|
C#CC1CC2CCC12C
| false
|
CCC1CC2CCC12C
|
C1CC2CCC12
| 120.195
| 37.771
| 2.0558
| 0
| 0
|
62,455
| 3.50635
| 1.17409
| 1.1592
| 3.4624
| 80.28
| -0.2647
| 0.0313
| 0.296
| 1,147.8706
| 0.161936
| -382.084451
| -382.076149
| -382.075205
| -382.117052
| 32.08
|
NC1(C#N)C2CCCC12
|
N#CC1(N)C2CCCC21
| false
|
CCC1(C)C2CCCC21
|
C1CC2CC2C1
| 122.171
| 33.3624
| 0.63738
| 2
| 1
|
81,975
| 2.6422
| 1.65678
| 1.30949
| 1.4817
| 62.3
| -0.2614
| 0.0583
| 0.3197
| 983.244
| 0.1369
| -496.080277
| -496.072614
| -496.07167
| -496.112012
| 30.639
|
OC1C2OC2C(O)C1O
|
OC1C(O)C2OC2C1O
| false
|
CC1C(C)C2CC2C1C
|
C1CC2OC2C1
| 132.115
| 26.6814
| -2.1499
| 4
| 3
|
114,598
| 3.12375
| 1.08697
| 0.92783
| 3.8635
| 77.41
| -0.2557
| -0.0411
| 0.2146
| 1,317.5037
| 0.157071
| -422.999283
| -422.990261
| -422.989316
| -423.033392
| 32.954
|
CCC1CC2OC12C=O
|
CCC1CC2OC12C=O
| true
|
CCC1CC2CC12CC
|
C1CC2OC12
| 126.155
| 32.066
| 0.7528
| 2
| 0
|
94,420
| 2.54919
| 1.37665
| 1.25945
| 2.6163
| 73.2
| -0.2571
| 0.0247
| 0.2818
| 1,093.3371
| 0.147721
| -439.068105
| -439.059615
| -439.058671
| -439.101443
| 31.642
|
OC1CCC11COC1=N
|
N=C1OCC12CCC2O
| false
|
CC1CCC12CCC2C
|
N=C1OCC12CCC2
| 127.143
| 31.3525
| 0.13497
| 3
| 2
|
55,684
| 3.0789
| 1.06309
| 0.96023
| 3.4328
| 71.52
| -0.2473
| -0.0338
| 0.2135
| 1,298.0715
| 0.15665
| -460.16268
| -460.153247
| -460.152303
| -460.197825
| 34.148
|
CC(=O)CC1(O)COC1
|
CC(=O)CC1(O)COC1
| true
|
CC(C)CC1(C)CCC1
|
C1COC1
| 130.143
| 31.0668
| -0.2732
| 3
| 1
|
42,437
| 3.36426
| 0.81279
| 0.68998
| 4.1802
| 70.21
| -0.2715
| -0.0469
| 0.2246
| 1,552.5195
| 0.122264
| -437.892054
| -437.882927
| -437.881983
| -437.927567
| 31.34
|
O=C(CCC#N)C1CO1
|
N#CCCC(=O)C1CO1
| false
|
CCCCC(C)C1CC1
|
C1CO1
| 125.127
| 29.594
| 0.25808
| 3
| 0
|
97,775
| 4.28823
| 0.6445
| 0.61169
| 1.3817
| 95.07
| -0.2278
| 0.0465
| 0.2743
| 1,961.2853
| 0.191897
| -367.176898
| -367.166049
| -367.165105
| -367.213906
| 38.999
|
CCC#CC1NC1(C)C
|
CCC#CC1NC1(C)C
| true
|
CCCCC1CC1(C)C
|
C1CN1
| 123.199
| 39.0697
| 1.1502
| 1
| 1
|
129,254
| 3.36052
| 1.80963
| 1.18504
| 4.5309
| 71.17
| -0.2586
| -0.0222
| 0.2364
| 955.2363
| 0.104767
| -432.896034
| -432.889654
| -432.88871
| -432.926943
| 24.581
|
N=C1OCC2=CC=NN12
|
N=C1OCc2ccnn21
| false
|
CC1CCC2CCCC12
|
N=C1OCc2ccnn21
| 123.115
| 30.1407
| 0.19617
| 4
| 1
|
14,661
| 20.06296
| 0.53268
| 0.52059
| 4.6644
| 83.99
| -0.263
| -0.0836
| 0.1795
| 1,951.1433
| 0.080988
| -381.282296
| -381.273432
| -381.272488
| -381.31723
| 28.333
|
OCC#CC#CC=O
|
O=CC#CC#CCO
| false
|
CCCCCCCC
| 108.096
| 28.7018
| -0.8156
| 2
| 1
|
|
73,564
| 2.30086
| 1.89
| 1.44935
| 1.7048
| 80.38
| -0.2478
| 0.0861
| 0.3339
| 1,015.578
| 0.183904
| -387.069898
| -387.062161
| -387.061217
| -387.101591
| 31.744
|
CC12CCCC1C1OC21
|
CC12CCCC1C1OC12
| false
|
CC12CCCC1C1CC12
|
C1CC2C(C1)C1OC21
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
63,036
| 3.26622
| 1.23166
| 1.16275
| 2.5451
| 79.59
| -0.2345
| 0.0734
| 0.3078
| 1,155.5567
| 0.170132
| -403.084175
| -403.075552
| -403.074608
| -403.116801
| 34.263
|
CC1(O)C2CC3(CN3)C12
|
CC1(O)C2CC3(CN3)C21
| false
|
CC1(C)C2CC3(CC3)C21
|
C1C2CC3(CN3)C12
| 125.171
| 32.9545
| -0.2709
| 2
| 2
|
53,191
| 2.97545
| 1.10007
| 1.01924
| 1.8459
| 87.77
| -0.2154
| 0.0406
| 0.2561
| 1,302.8671
| 0.171783
| -365.976087
| -365.967041
| -365.966097
| -366.012457
| 32.843
|
CC#CC1C2CCCN12
|
CC#CC1C2CCCN12
| true
|
CCCC1C2CCCC12
|
C1CC2CN2C1
| 121.183
| 36.966
| 0.8563
| 1
| 0
|
24,309
| 3.0936
| 2.33637
| 1.53361
| 3.814
| 69.49
| -0.2068
| -0.035
| 0.1718
| 822.1685
| 0.115806
| -416.733579
| -416.727541
| -416.726597
| -416.763862
| 24.256
|
C1C2COC3=C2N1C=N3
|
c1nc2c3n1CC3CO2
| false
|
C1CC2CC3CCC1C23
|
c1nc2c3n1CC3CO2
| 122.127
| 30.463
| 0.3727
| 3
| 0
|
117,363
| 2.82779
| 0.87815
| 0.72371
| 3.6653
| 83.88
| -0.2332
| 0.039
| 0.2722
| 1,644.537
| 0.193677
| -404.37597
| -404.365676
| -404.364732
| -404.413055
| 36.949
|
CCNC(=O)CC1CC1
|
CCNC(=O)CC1CC1
| true
|
CCCC(C)CC1CC1
|
C1CC1
| 127.187
| 36.0247
| 0.9226
| 1
| 1
|
1,265
| 8.07402
| 1.09087
| 0.97319
| 5.3628
| 56.69
| -0.263
| -0.0392
| 0.2238
| 1,111.0895
| 0.089488
| -360.501473
| -360.493727
| -360.492782
| -360.534734
| 25.671
|
[NH3+]CC#CC([O-])=O
|
[NH3+]CC#CC(=O)[O-]
| false
|
CCCCC(C)C
| 99.089
| 20.5381
| -3.0184
| 2
| 1
|
|
57,288
| 3.50833
| 0.69255
| 0.68853
| 1.8408
| 93.91
| -0.228
| 0.0413
| 0.2693
| 1,806.4388
| 0.192291
| -367.168676
| -367.158023
| -367.157079
| -367.205878
| 38.827
|
CC(C)(C)C#CC1CN1
|
CC(C)(C)C#CC1CN1
| true
|
CC(C)(C)CCC1CC1
|
C1CN1
| 123.199
| 39.0217
| 1.0077
| 1
| 1
|
94,886
| 2.52821
| 1.82111
| 1.44994
| 2.7214
| 77.86
| -0.2142
| 0.066
| 0.2802
| 989.4831
| 0.173076
| -403.102536
| -403.094825
| -403.093881
| -403.13423
| 31.556
|
OC1CCC23CCC12N3
|
OC1CCC23CCC12N3
| true
|
CC1CCC23CCC12C3
|
C1CC23CCC2(C1)N3
| 125.171
| 33.0725
| 0.0157
| 2
| 2
|
52,194
| 3.4246
| 0.71802
| 0.62995
| 4.2506
| 78.21
| -0.2571
| -0.0286
| 0.2285
| 1,705.6837
| 0.146142
| -401.962264
| -401.952812
| -401.951868
| -401.998248
| 32.888
|
O=CCCC1CC1C#N
|
N#CC1CC1CCC=O
| false
|
CCCCC1CC1CC
|
C1CC1
| 123.155
| 32.508
| 1.12518
| 2
| 0
|
21,643
| 7.46458
| 1.29424
| 1.10445
| 3.4105
| 65.56
| -0.2268
| -0.0401
| 0.1867
| 976.7417
| 0.086693
| -373.736936
| -373.730085
| -373.729141
| -373.767853
| 25.261
|
NC1=NNC(=C1)C#N
|
N#Cc1cc(N)n[nH]1
| false
|
CCC1CCC(C)C1
|
c1cn[nH]c1
| 108.104
| 27.7151
| -0.13642
| 3
| 2
|
42,145
| 2.0009
| 1.88461
| 1.10726
| 0.9704
| 75.58
| -0.2471
| 0.0934
| 0.3405
| 1,139.7176
| 0.184568
| -461.34586
| -461.337521
| -461.336576
| -461.378506
| 32.367
|
C1COCCOCOC1
|
C1COCCOCOC1
| true
|
C1CCCCCCCC1
|
C1COCCOCOC1
| 132.159
| 32.207
| 0.3974
| 3
| 0
|
12,309
| 3.12302
| 2.37023
| 1.42102
| 4.4649
| 51.03
| -0.266
| -0.0916
| 0.1744
| 798.1861
| 0.083844
| -455.642499
| -455.635841
| -455.634897
| -455.674024
| 23.57
|
O=C1COCOC1=O
|
O=C1COCOC1=O
| true
|
CC1CCCCC1C
|
O=C1COCOC1=O
| 116.072
| 21.918
| -0.9136
| 4
| 0
|
52,027
| 2.38959
| 0.85297
| 0.65756
| 1.8125
| 71.03
| -0.2636
| -0.061
| 0.2026
| 1,600.8972
| 0.120811
| -437.912202
| -437.902371
| -437.901427
| -437.948943
| 32.485
|
O=CCCC(C=O)C#N
|
N#CC(C=O)CCC=O
| false
|
CCCCC(CC)CC
| 125.127
| 30.465
| 0.30418
| 3
| 0
|
|
49,866
| 3.04183
| 1.33776
| 0.99857
| 4.1439
| 71.27
| -0.2443
| -0.0341
| 0.2102
| 1,137.3295
| 0.124678
| -437.919049
| -437.911303
| -437.910359
| -437.952161
| 28.664
|
O=CN1CC(=O)C2CC12
|
O=CN1CC(=O)C2CC21
| false
|
CCC1CC(C)C2CC12
|
O=C1CNC2CC12
| 125.127
| 29.672
| -0.584
| 2
| 0
|
95,393
| 2.22263
| 1.68426
| 0.99666
| 4.6604
| 84.24
| -0.207
| -0.0244
| 0.1827
| 1,211.3141
| 0.171793
| -403.200041
| -403.190924
| -403.18998
| -403.233606
| 34.32
|
CC1CNC=C(C)C1=O
|
CC1=CNCC(C)C1=O
| false
|
CC1CCCC(C)C1C
|
O=C1C=CNCC1
| 125.171
| 35.9307
| 0.6986
| 2
| 1
|
128,097
| 2.04545
| 1.74867
| 0.99811
| 3.1345
| 83.67
| -0.1951
| 0.0368
| 0.2319
| 1,227.2298
| 0.171415
| -399.345118
| -399.335187
| -399.334243
| -399.380392
| 35.035
|
CNC1=C(C)C=NN1C
|
CNc1c(C)cnn1C
| false
|
CCC1C(C)CCC1C
|
c1cn[nH]c1
| 125.175
| 37.4917
| 0.77022
| 3
| 1
|
38,622
| 2.57548
| 2.2187
| 1.60409
| 2.0275
| 76.9
| -0.2552
| 0.0829
| 0.3382
| 895.8641
| 0.162692
| -385.858775
| -385.852398
| -385.851454
| -385.889061
| 27.607
|
C1CC23OC2CC2C1C32
|
C1CC23OC2CC2C1C23
| false
|
C1CC23CC2CC2C1C23
|
C1CC23OC2CC2C1C23
| 122.167
| 31.925
| 1.1837
| 1
| 0
|
122,897
| 4.88257
| 0.50959
| 0.47685
| 1.267
| 89.55
| -0.2635
| 0.0339
| 0.2974
| 2,334.5566
| 0.202546
| -388.262854
| -388.25141
| -388.250466
| -388.300388
| 40.81
|
CCCCCC(O)C#C
|
C#CC(O)CCCCC
| false
|
CCCCCC(C)CC
| 126.199
| 38.9818
| 1.5608
| 1
| 1
|
|
57,001
| 3.00985
| 1.1926
| 0.9566
| 2.1547
| 71.81
| -0.2502
| 0.0044
| 0.2546
| 1,210.7578
| 0.136287
| -417.957764
| -417.949393
| -417.948449
| -417.991295
| 30.933
|
OC(C#N)C1CN2CC12
|
N#CC(O)C1CN2CC12
| false
|
CCC(C)C1CC2CC21
|
C1CN2CC12
| 124.143
| 30.4708
| -0.81512
| 3
| 1
|
43,074
| 2.9321
| 1.97871
| 1.53326
| 3.3497
| 68.86
| -0.2235
| -0.0331
| 0.1905
| 861.2336
| 0.114258
| -420.60646
| -420.600175
| -420.599231
| -420.637153
| 25.202
|
O=C1C2OC3C=CC1C23
|
O=C1C2C=CC3OC1C32
| false
|
CC1C2CCC3CC1C32
|
O=C1C2C=CC3OC1C32
| 122.123
| 29.788
| 0.1387
| 2
| 0
|
11,866
| 5.0836
| 1.51873
| 1.29879
| 3.8465
| 73.52
| -0.2342
| -0.0424
| 0.1918
| 938.2426
| 0.131287
| -346.630415
| -346.623568
| -346.622624
| -346.661571
| 26.635
|
O=C1CC2(CC2)C=C1
|
O=C1C=CC2(CC2)C1
| false
|
CC1CCC2(CC2)C1
|
O=C1C=CC2(CC2)C1
| 108.14
| 30.431
| 1.2956
| 1
| 0
|
70,414
| 2.29029
| 1.57857
| 1.40981
| 2.8717
| 72.19
| -0.2447
| -0.0319
| 0.2128
| 1,028.2164
| 0.145732
| -439.053283
| -439.044499
| -439.043555
| -439.086626
| 33.201
|
CC12NC1CC2(O)C=O
|
CC12NC1CC2(O)C=O
| true
|
CCC1(C)CC2CC21C
|
C1CC2NC12
| 127.143
| 30.9595
| -0.9494
| 3
| 2
|
48,028
| 5.74331
| 0.48148
| 0.44545
| 2.4636
| 83.54
| -0.2831
| -0.0795
| 0.2035
| 2,202.2805
| 0.0752
| -398.304445
| -398.295212
| -398.294268
| -398.340758
| 29.917
|
O=CC#CCC#CC#N
|
N#CC#CCC#CC=O
| false
|
CCCCCCCCC
| 117.107
| 31.846
| 0.10578
| 2
| 0
|
|
54,856
| 2.62916
| 1.55356
| 1.42069
| 3.2438
| 74.78
| -0.2409
| 0.0461
| 0.287
| 1,018.9853
| 0.162059
| -419.241029
| -419.233019
| -419.232075
| -419.273532
| 31.301
|
NC(=O)N1C2CCCC12
|
NC(=O)N1C2CCCC21
| false
|
CC(C)C1C2CCCC21
|
C1CC2NC2C1
| 126.159
| 32.8494
| 0.3018
| 1
| 1
|
87,938
| 3.89123
| 1.03377
| 0.93725
| 3.3704
| 75.61
| -0.2341
| -0.0133
| 0.2208
| 1,271.4033
| 0.158659
| -423.041542
| -423.033023
| -423.032078
| -423.074911
| 32.805
|
OC1CC11CCC(=O)C1
|
O=C1CCC2(C1)CC2O
| false
|
CC1CCC2(C1)CC2C
|
O=C1CCC2(CC2)C1
| 126.155
| 31.9148
| 0.4904
| 2
| 1
|
91,499
| 2.49634
| 1.80454
| 1.47762
| 1.2548
| 82.98
| -0.2344
| 0.0731
| 0.3075
| 998.9404
| 0.184834
| -387.002603
| -386.995234
| -386.99429
| -387.033775
| 31.433
|
OC1CC2CC11CCC21
|
OC1CC2CC13CCC23
| false
|
CC1CC2CC13CCC23
|
C1CC23CCC2C1C3
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
77,358
| 2.76664
| 1.3366
| 1.01263
| 2.3109
| 69.9
| -0.2364
| -0.0414
| 0.1951
| 1,159.0239
| 0.136114
| -455.19797
| -455.188981
| -455.188037
| -455.232725
| 31.315
|
CN1C(CNC1=O)C=O
|
CN1C(=O)NCC1C=O
| false
|
CCC1CCC(C)C1C
|
O=C1NCCN1
| 128.131
| 31.0137
| -0.7911
| 2
| 1
|
29,432
| 3.70213
| 1.06516
| 0.82717
| 4.172
| 73.21
| -0.1802
| 0.0046
| 0.1849
| 1,290.2907
| 0.112799
| -453.992387
| -453.983639
| -453.982695
| -454.026438
| 31.56
|
OC1=CNC(NC=O)=C1
|
O=CNc1cc(O)c[nH]1
| false
|
CCCC1CCC(C)C1
|
c1cc[nH]c1
| 126.115
| 32.1442
| 0.2886
| 2
| 3
|
78,340
| 2.84069
| 1.40763
| 1.07844
| 3.5619
| 79.26
| -0.228
| -0.0162
| 0.2117
| 1,158.1185
| 0.14637
| -401.895596
| -401.887337
| -401.886393
| -401.928274
| 31.62
|
CN1C2C1C1(CC1)C2=O
|
CN1C2C(=O)C3(CC3)C21
| false
|
CC1C2C(C)C3(CC3)C12
|
O=C1C2NC2C12CC2
| 123.155
| 32.013
| 0.0319
| 2
| 0
|
17,132
| 5.48175
| 1.12728
| 1.05478
| 0.9486
| 79.83
| -0.2288
| 0.0822
| 0.311
| 1,206.959
| 0.188947
| -329.087525
| -329.079249
| -329.078305
| -329.120444
| 31.473
|
CC1CC(C1)N1CC1
|
CC1CC(N2CC2)C1
| false
|
CC1CC(C2CC2)C1
|
C1CC(N2CC2)C1
| 111.188
| 33.759
| 1.1005
| 1
| 0
|
73,667
| 2.19742
| 1.98642
| 1.48986
| 1.5685
| 77.55
| -0.2457
| 0.0267
| 0.2725
| 992.6982
| 0.173422
| -403.194263
| -403.186568
| -403.185623
| -403.226223
| 30.743
|
CC12CCCC1OC=N2
|
CC12CCCC1OC=N2
| true
|
CC12CCCC1CCC2
|
C1=NC2CCCC2O1
| 125.171
| 35.621
| 1.3561
| 2
| 0
|
10,546
| 2.9216
| 1.49044
| 1.12051
| 1.4102
| 75.31
| -0.2411
| 0.0547
| 0.2959
| 1,115.9563
| 0.151244
| -347.74367
| -347.734666
| -347.733722
| -347.777447
| 32.588
|
COCC1(CC1)C#C
|
C#CC1(COC)CC1
| false
|
CCCC1(CC)CC1
|
C1CC1
| 110.156
| 32.376
| 1.0462
| 1
| 0
|
21,344
| 5.86146
| 1.33688
| 1.2774
| 3.4624
| 59.36
| -0.2844
| -0.0194
| 0.265
| 918.6362
| 0.086482
| -373.726742
| -373.720166
| -373.719221
| -373.758815
| 22.538
|
N#CCN1C=NC=N1
|
N#CCn1cncn1
| false
|
CCCC1CCCC1
|
c1nc[nH]n1
| 108.104
| 25.635
| -0.19832
| 4
| 0
|
37,148
| 4.00759
| 1.8266
| 1.60701
| 2.0379
| 78.12
| -0.2229
| 0.0848
| 0.3077
| 869.0986
| 0.150595
| -364.672478
| -364.666695
| -364.665751
| -364.702133
| 25.888
|
C1C2C1C13CN4C1C2C34
|
C1C2C3C4N5CC4(C12)C35
| false
|
C1C2C3C4C5CC4(C12)C53
|
C1C2C3C4N5CC4(C12)C35
| 119.167
| 31.802
| 0.3187
| 1
| 0
|
75,095
| 3.30129
| 1.26225
| 0.97284
| 3.8006
| 82.71
| -0.2141
| -0.0306
| 0.1835
| 1,213.8027
| 0.149152
| -401.9985
| -401.990212
| -401.989268
| -402.031355
| 31.621
|
CC1=CNC(=O)C=CC1
|
CC1=CNC(=O)C=CC1
| true
|
CC1CCCC(C)CC1
|
O=C1C=CCC=CN1
| 123.155
| 35.6567
| 0.9663
| 1
| 1
|
90,122
| 3.0582
| 1.56139
| 1.43178
| 0.889
| 79.31
| -0.2198
| 0.0338
| 0.2537
| 1,011.7803
| 0.172174
| -403.001606
| -402.994118
| -402.993174
| -403.033069
| 30.948
|
CC1OC23CN(CC2)C13
|
CC1OC23CCN(C2)C13
| false
|
CC1CC23CCC(C2)C13
|
C1OC23CCN(C2)C13
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
33,486
| 2.23542
| 1.72451
| 1.1885
| 4.9708
| 73.45
| -0.3054
| -0.0118
| 0.2937
| 1,036.9314
| 0.113218
| -379.6595
| -379.651741
| -379.650796
| -379.691863
| 29.017
|
N#CC1(CC2CC12)C#N
|
N#CC1(C#N)CC2CC21
| false
|
CCC1(CC)CC2CC21
|
C1CC2CC12
| 118.139
| 29.873
| 1.05976
| 2
| 0
|
10,168
| 3.1831
| 1.45871
| 1.14047
| 6.3917
| 60.17
| -0.2464
| -0.0307
| 0.2157
| 1,031.9512
| 0.116862
| -436.963547
| -436.954776
| -436.953832
| -436.997634
| 29.507
|
OCCN(C=O)C=O
|
O=CN(C=O)CCO
| false
|
CCCC(CC)CC
| 117.104
| 25.9198
| -1.4065
| 3
| 1
|
|
50,531
| 2.80714
| 1.21975
| 0.99066
| 1.7042
| 80.54
| -0.2151
| -0.0305
| 0.1847
| 1,256.1199
| 0.170054
| -403.110624
| -403.101647
| -403.100703
| -403.145554
| 32.706
|
O=CC1CCN1C1CC1
|
O=CC1CCN1C1CC1
| true
|
CCC1CCC1C1CC1
|
C1CN(C2CC2)C1
| 125.171
| 34.197
| 0.422
| 2
| 0
|
44,901
| 4.35176
| 1.1675
| 1.10754
| 3.0912
| 69.94
| -0.2626
| -0.0107
| 0.2519
| 1,075.1887
| 0.114935
| -416.826852
| -416.819823
| -416.818879
| -416.858333
| 27.34
|
O=C1NC2CC1C2C#N
|
N#CC1C2CC1C(=O)N2
| false
|
CCC1C2CC(C)C1C2
|
O=C1NC2CC1C2
| 122.127
| 29.1407
| -0.35552
| 2
| 1
|
53,613
| 4.09384
| 0.72479
| 0.64792
| 1.6312
| 88.3
| -0.2331
| 0.061
| 0.2941
| 1,798.1849
| 0.180436
| -387.052186
| -387.041611
| -387.040667
| -387.091288
| 36.296
|
CC#CCC1OCC1C
|
CC#CCC1OCC1C
| true
|
CCCCC1CCC1C
|
C1COC1
| 124.183
| 36.971
| 1.4347
| 1
| 0
|
31,678
| 6.74918
| 0.86156
| 0.76775
| 3.8372
| 72.08
| -0.2138
| -0.0473
| 0.1666
| 1,404.3555
| 0.111437
| -457.79011
| -457.781581
| -457.780637
| -457.825512
| 29.502
|
COC1=CC(C=O)=CO1
|
COc1cc(C=O)co1
| false
|
CCC1CCC(CC)C1
|
c1ccoc1
| 126.111
| 30.6475
| 1.1007
| 3
| 0
|
32,607
| 2.97156
| 1.23948
| 0.94778
| 3.9581
| 77.2
| -0.1681
| 0.0523
| 0.2203
| 1,260.6261
| 0.147827
| -435.289084
| -435.279801
| -435.278857
| -435.323786
| 33.977
|
CCN1C=C(N)OC1=N
|
CCn1cc(N)oc1=N
| false
|
CCC1CC(C)CC1C
|
N=c1[nH]cco1
| 127.147
| 32.6391
| 0.16267
| 4
| 2
|
119,445
| 4.54961
| 0.85068
| 0.79292
| 3.6219
| 78.16
| -0.2406
| -0.0086
| 0.232
| 1,473.5686
| 0.157727
| -423.004984
| -422.995989
| -422.995045
| -423.03948
| 32.789
|
COCC12CC1C(=O)C2
|
COCC12CC(=O)C1C2
| false
|
CCCC12CC(C)C1C2
|
O=C1CC2CC12
| 126.155
| 32.04
| 0.6119
| 2
| 0
|
1,250
| 6.84496
| 1.16046
| 1.03874
| 3.0075
| 62
| -0.2546
| -0.0261
| 0.2285
| 1,116.4435
| 0.144496
| -346.859384
| -346.850546
| -346.849601
| -346.893533
| 29.819
|
CC(C)OCC=O
|
CC(C)OCC=O
| true
|
CCCCC(C)C
| 102.133
| 27.152
| 0.6103
| 2
| 0
|
|
68,152
| 3.50678
| 1.28473
| 1.10892
| 3.0721
| 68.78
| -0.2552
| -0.0358
| 0.2194
| 1,091.4878
| 0.134672
| -458.942271
| -458.934189
| -458.933245
| -458.975419
| 30.785
|
OC12CC(C1)(OC2)C=O
|
O=CC12CC(O)(CO1)C2
| false
|
CCC12CCC(C)(C1)C2
|
C1OC2CC1C2
| 128.127
| 28.9308
| -0.5208
| 3
| 1
|
32,010
| 2.95839
| 1.32296
| 0.96882
| 5.9222
| 75.49
| -0.2553
| -0.0725
| 0.1829
| 1,198.0387
| 0.124408
| -437.951822
| -437.943658
| -437.942714
| -437.985498
| 29.505
|
CCC1=CC=NC(=O)O1
|
CCc1ccnc(=O)o1
| false
|
CCC1CCCC(C)C1
|
O=c1nccco1
| 125.127
| 32.151
| 0.5972
| 3
| 0
|
116,717
| 3.81192
| 0.85927
| 0.71374
| 4.6054
| 84.46
| -0.2372
| -0.0137
| 0.2235
| 1,597.3707
| 0.158497
| -419.228897
| -419.219557
| -419.218612
| -419.263927
| 33.244
|
CCN=CN1CCC1=O
|
CCN=CN1CCC1=O
| true
|
CCCCC1CCC1C
|
O=C1CCN1
| 126.159
| 35.363
| 0.2669
| 2
| 0
|
92,936
| 2.19241
| 1.51298
| 1.22712
| 4.2348
| 83.98
| -0.2619
| -0.0001
| 0.2618
| 1,135.5572
| 0.171055
| -366.048815
| -366.039811
| -366.038867
| -366.082073
| 34.521
|
CC1CC=CC1(C)C#N
|
CC1CC=CC1(C)C#N
| true
|
CCC1(C)CCCC1C
|
C1=CCCC1
| 121.183
| 36.641
| 2.11228
| 1
| 0
|
9,676
| 3.48011
| 1.23186
| 1.06916
| 2.1196
| 71.46
| -0.2587
| 0.0797
| 0.3384
| 1,192.0312
| 0.174696
| -386.12603
| -386.116394
| -386.11545
| -386.160854
| 34.62
|
CCC1(C)OC1CO
|
CCC1(C)OC1CO
| true
|
CCC1CC1(C)CC
|
C1CO1
| 116.16
| 30.6548
| 0.5462
| 2
| 1
|
50,891
| 6.52457
| 0.61167
| 0.56308
| 3.6533
| 69.76
| -0.2916
| -0.04
| 0.2515
| 1,821.8705
| 0.110905
| -453.993612
| -453.98421
| -453.983266
| -454.029639
| 31.246
|
N=COC(=O)CCC#N
|
N#CCCC(=O)OC=N
| false
|
CCCCC(C)CCC
| 126.115
| 29.7227
| 0.44045
| 4
| 1
|
|
73,738
| 2.047
| 1.83018
| 0.978
| 7.4948
| 75.7
| -0.2641
| -0.0645
| 0.1996
| 1,138.9209
| 0.11293
| -416.882373
| -416.873813
| -416.872869
| -416.915941
| 30.317
|
CC1=C(C#N)C(=O)NC1
|
CC1=C(C#N)C(=O)NC1
| true
|
CCC1C(C)CCC1C
|
O=C1C=CCN1
| 122.127
| 31.3227
| -0.04372
| 2
| 1
|
1,469
| 6.755
| 1.28013
| 1.15632
| 4.9239
| 61.15
| -0.2819
| 0.0339
| 0.3158
| 993.6555
| 0.135494
| -325.793166
| -325.784794
| -325.78385
| -325.825959
| 28.99
|
CC(CO)CC#N
|
CC(CO)CC#N
| true
|
CCCC(C)CC
| 99.133
| 26.4798
| 0.52848
| 2
| 1
|
|
74,611
| 3.39304
| 1.53094
| 1.28749
| 1.5066
| 80.83
| -0.2119
| 0.0244
| 0.2363
| 1,038.7779
| 0.160879
| -385.868885
| -385.861678
| -385.860734
| -385.900185
| 29.581
|
CC1=CC2C3OC(C1)C23
|
CC1=CC2C3OC(C1)C23
| true
|
CC1CC2CC3C(C1)C23
|
C1=CC2C3OC(C1)C23
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
111,765
| 2.48023
| 1.24032
| 0.97261
| 1.8762
| 71.54
| -0.2387
| 0.0605
| 0.2992
| 1,261.3993
| 0.157397
| -460.088606
| -460.079245
| -460.078301
| -460.123443
| 33.766
|
COC12COC1C2CO
|
COC12COC1C2CO
| true
|
CCC1C2CCC12CC
|
C1OC2CC12
| 130.143
| 30.0558
| -0.6075
| 3
| 1
|
122,364
| 5.28156
| 0.71014
| 0.70216
| 0.9069
| 87.72
| -0.2467
| 0.0925
| 0.3392
| 1,751.9678
| 0.205922
| -388.237665
| -388.228456
| -388.227512
| -388.272732
| 34.477
|
CCCOC1C2CC1C2
|
CCCOC1C2CC1C2
| true
|
CCCCC1C2CC1C2
|
C1C2CC1C2
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
131,359
| 2.11801
| 1.86566
| 0.99192
| 1.7457
| 69.47
| -0.2151
| 0.0177
| 0.2329
| 1,085.1239
| 0.089015
| -452.737297
| -452.729108
| -452.728164
| -452.769777
| 30.808
|
OC1=NNC(O)=C1C#C
|
C#Cc1c(O)n[nH]c1O
| false
|
CCC1C(C)CCC1C
|
c1cn[nH]c1
| 124.099
| 29.8523
| -0.1978
| 3
| 3
|
131,884
| 2.68808
| 1.69837
| 1.04744
| 5.0146
| 70.82
| -0.2597
| -0.0823
| 0.1774
| 1,057.5641
| 0.100384
| -473.773406
| -473.765646
| -473.764702
| -473.806438
| 27.652
|
CC1=C(OC=C1)N(=O)=O
|
Cc1ccoc1[N+](=O)[O-]
| false
|
CC(C)C1CCCC1C
|
c1ccoc1
| 127.099
| 30.0994
| 1.49622
| 3
| 0
|
18,593
| 3.31967
| 2.02197
| 1.62734
| 1.4031
| 73.6
| -0.2383
| 0.0776
| 0.3159
| 886.6407
| 0.17903
| -349.00731
| -348.999899
| -348.998955
| -349.038938
| 28.877
|
CC1CC2CCOC12
|
CC1CC2CCOC12
| true
|
CC1CC2CCCC12
|
C1CC2CCC2O1
| 112.172
| 31.628
| 1.4313
| 1
| 0
|
111,113
| 3.27003
| 1.26927
| 1.16214
| 1.7976
| 80.91
| -0.2508
| 0.0916
| 0.3425
| 1,168.0635
| 0.18424
| -387.043523
| -387.035846
| -387.034902
| -387.075704
| 31.234
|
CCC1C2CC1C1OC21
|
CCC1C2CC1C1OC21
| true
|
CCC1C2CC1C1CC21
|
C1C2CC1C1OC21
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
129,560
| 3.35616
| 1.12511
| 1.04105
| 5.2558
| 67.55
| -0.2679
| -0.0209
| 0.2469
| 1,150.1217
| 0.103466
| -429.044826
| -429.036922
| -429.035978
| -429.078294
| 28.22
|
NC(C#N)C1=CNN=N1
|
N#CC(N)c1c[nH]nn1
| false
|
CCC(C)C1CCCC1
|
c1c[nH]nn1
| 123.119
| 28.9241
| -0.67192
| 4
| 2
|
112,197
| 2.52771
| 1.32195
| 0.96717
| 3.2087
| 74.52
| -0.268
| 0.003
| 0.2711
| 1,248.7913
| 0.146385
| -439.062668
| -439.053906
| -439.052962
| -439.096418
| 32.194
|
CCC1OC(=N)C11CO1
|
CCC1OC(=N)C12CO2
| false
|
CCC1CC(C)C12CC2
|
N=C1OCC12CO2
| 127.143
| 31.5737
| 0.54147
| 3
| 1
|
49,977
| 3.86366
| 1.14077
| 1.02802
| 2.9914
| 74.82
| -0.2584
| -0.038
| 0.2203
| 1,174.0579
| 0.1352
| -421.756154
| -421.748635
| -421.747691
| -421.788508
| 28.884
|
O=CC1OC11C2CC1C2
|
O=CC1OC12C1CC2C1
| false
|
CCC1CC12C1CC2C1
|
C1C2CC1C21CO1
| 124.139
| 29.882
| 0.3627
| 2
| 0
|
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