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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5,702
| 4.84133
| 2.11852
| 1.50265
| 2.0086
| 62.67
| -0.1871
| 0.0343
| 0.2214
| 790.3707
| 0.109773
| -382.553606
| -382.547465
| -382.546521
| -382.584274
| 23.129
|
C1CC2=C(O1)OC=C2
|
c1cc2c(o1)OCC2
| false
|
C1CC2CCCC2C1
|
c1cc2c(o1)OCC2
| 110.112
| 27.907
| 1.2145
| 2
| 0
|
132,994
| 4.1098
| 1.11326
| 0.88072
| 1.8932
| 71.43
| -0.232
| -0.0384
| 0.1937
| 1,220.5578
| 0.100475
| -477.991431
| -477.983731
| -477.982787
| -478.024152
| 27.857
|
CN=C1C=C(F)OC=N1
|
CN=c1cc(F)ocn1
| false
|
CCC1CCCC(C)C1
|
N=c1ccocn1
| 128.106
| 27.948
| 0.3442
| 3
| 0
|
73,865
| 2.9298
| 1.21248
| 0.93717
| 1.8767
| 86.4
| -0.2241
| 0.0322
| 0.2563
| 1,317.8533
| 0.181013
| -387.10058
| -387.091279
| -387.090335
| -387.134714
| 35.042
|
CC1=C(C)CC2(CO2)C1
|
CC1=C(C)CC2(CO2)C1
| true
|
CC1CC2(CC2)CC1C
|
C1=CCC2(C1)CO2
| 124.183
| 36.291
| 1.8856
| 1
| 0
|
72,335
| 2.26435
| 2.05567
| 1.5466
| 1.5454
| 82.62
| -0.2214
| 0.0348
| 0.2562
| 969.3038
| 0.172595
| -365.977436
| -365.969976
| -365.969032
| -366.008748
| 30.972
|
CC12CC=CC1C1NC21
|
CC12CC=CC1C1NC12
| false
|
CC12CCCC1C1CC12
|
C1=CC2C(C1)C1NC21
| 121.183
| 36.0657
| 0.9228
| 1
| 1
|
120,486
| 3.43522
| 0.84407
| 0.75863
| 0.9086
| 90.25
| -0.2405
| 0.0808
| 0.3213
| 1,661.9594
| 0.227255
| -389.486727
| -389.47597
| -389.475026
| -389.522828
| 39.618
|
CCOC1CC(C)C1C
|
CCOC1CC(C)C1C
| true
|
CCCC1CC(C)C1C
|
C1CCC1
| 128.215
| 38.359
| 2.0674
| 1
| 0
|
62,998
| 2.21234
| 1.57489
| 1.23351
| 1.9188
| 68.68
| -0.244
| -0.0309
| 0.213
| 1,061.2087
| 0.132594
| -458.925607
| -458.916799
| -458.915854
| -458.959331
| 32.692
|
CC1(O)C2OC2C1C=O
|
CC1(O)C(C=O)C2OC21
| false
|
CCC1C2CC2C1(C)C
|
C1CC2OC12
| 128.127
| 28.8388
| -0.6665
| 3
| 1
|
87,346
| 1.88149
| 1.50734
| 0.97405
| 3.4982
| 74.44
| -0.2527
| 0.0051
| 0.2578
| 1,219.2197
| 0.120663
| -437.817194
| -437.807778
| -437.806833
| -437.851859
| 34.082
|
OC1CC1(OC=N)C#C
|
C#CC1(OC=N)CC1O
| false
|
CCCC1(CC)CC1C
|
C1CC1
| 125.127
| 32.0565
| -0.25333
| 3
| 2
|
103,391
| 2.28344
| 1.50302
| 1.31574
| 1.9061
| 79.24
| -0.2381
| -0.0217
| 0.2164
| 1,109.8522
| 0.169438
| -403.12822
| -403.119038
| -403.118094
| -403.161966
| 34.544
|
CCC1(C)N2CC2C1=O
|
CCC1(C)C(=O)C2CN21
| false
|
CCC1(C)C(C)C2CC21
|
O=C1CN2CC12
| 125.171
| 34.197
| 0.422
| 2
| 0
|
15,441
| 5.48196
| 0.87237
| 0.82104
| 2.3134
| 65.68
| -0.2598
| 0.0747
| 0.3345
| 1,410.5901
| 0.151479
| -422.030429
| -422.02116
| -422.020215
| -422.065552
| 31.722
|
COCC1OC1CO
|
COCC1OC1CO
| true
|
CCCC1CC1CC
|
C1CO1
| 118.132
| 27.6228
| -0.6075
| 3
| 1
|
41,558
| 3.23551
| 1.91864
| 1.71454
| 0.9494
| 72.75
| -0.2398
| 0.0676
| 0.3074
| 856.2692
| 0.151254
| -401.880477
| -401.874444
| -401.8735
| -401.910608
| 25.803
|
C1OC2C3CC4C3N4C12
|
C1OC2C3CC4C3N4C12
| true
|
C1CC2C1C1CC3C2C13
|
C1OC2C3CC4C3N4C12
| 123.155
| 31.05
| -0.1599
| 2
| 0
|
95,066
| 2.71238
| 1.5066
| 1.19625
| 1.2072
| 85.04
| -0.2359
| 0.0802
| 0.3161
| 1,150.7976
| 0.208222
| -388.291034
| -388.282951
| -388.282007
| -388.323007
| 33.484
|
CC1CCC2CC(C2)O1
|
CC1CCC2CC(C2)O1
| true
|
CC1CCC2CC(C1)C2
|
C1COC2CC(C1)C2
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
113,620
| 3.4961
| 0.87207
| 0.83395
| 2.6559
| 85.89
| -0.2594
| -0.0565
| 0.2029
| 1,478.0454
| 0.156806
| -385.864545
| -385.85478
| -385.853836
| -385.899844
| 35.405
|
CCC1CC1C(=O)C#C
|
C#CC(=O)C1CC1CC
| false
|
CCC(C)C1CC1CC
|
C1CC1
| 122.167
| 35.728
| 1.2348
| 1
| 0
|
60,879
| 2.25881
| 1.38718
| 1.15543
| 1.2747
| 67.66
| -0.2687
| -0.0467
| 0.222
| 1,107.2451
| 0.108441
| -457.702094
| -457.69304
| -457.692096
| -457.736333
| 32.56
|
OC(C=O)C1(CO1)C#C
|
C#CC1(C(O)C=O)CO1
| false
|
CCC(C)C1(CC)CC1
|
C1CO1
| 126.111
| 29.5868
| -1.0516
| 3
| 1
|
2,356
| 5.58176
| 2.01229
| 1.70091
| 5.1729
| 53.37
| -0.2485
| 0.0153
| 0.2639
| 733.1021
| 0.115284
| -361.727711
| -361.721315
| -361.720371
| -361.758479
| 23.01
|
[O-]C(=O)C1CC[NH2+]1
|
O=C([O-])C1CC[NH2+]1
| false
|
CC(C)C1CCC1
|
C1C[NH2+]C1
| 101.105
| 20.2044
| -2.928
| 2
| 1
|
126,675
| 6.3712
| 0.72431
| 0.65834
| 1.784
| 75.14
| -0.2487
| 0.0006
| 0.2493
| 1,689.946
| 0.147411
| -439.080239
| -439.071491
| -439.070547
| -439.114761
| 31.293
|
CCCOC1=NOC=C1
|
CCCOc1ccon1
| false
|
CCCCC1CCCC1
|
c1cnoc1
| 127.143
| 32.289
| 1.4634
| 3
| 0
|
126,815
| 2.84312
| 1.53814
| 1.08341
| 2.5743
| 78.83
| -0.2321
| -0.0597
| 0.1724
| 1,112.5171
| 0.137726
| -418.054183
| -418.046253
| -418.045309
| -418.087018
| 29.724
|
CCN1N=CC=CC1=O
|
CCn1ncccc1=O
| false
|
CCC1CCCCC1C
|
O=c1cccn[nH]1
| 124.143
| 34.171
| 0.2632
| 3
| 0
|
128,350
| 4.95829
| 1.07987
| 0.89346
| 5.6807
| 75.16
| -0.2281
| -0.0835
| 0.1446
| 1,246.4872
| 0.112654
| -450.092756
| -450.084463
| -450.083519
| -450.126503
| 29.857
|
CNC1=NOC(=N)N=C1
|
CNc1cnc(=N)on1
| false
|
CCC1CCC(C)CC1
|
N=c1nccno1
| 126.119
| 29.6994
| -0.40923
| 5
| 2
|
59,624
| 3.17199
| 1.15468
| 1.03209
| 3.3678
| 69.4
| -0.2566
| 0.0531
| 0.3097
| 1,214.9918
| 0.147753
| -476.246298
| -476.237538
| -476.236594
| -476.280323
| 32.199
|
CC(O)C1COC(=N)O1
|
CC(O)C1COC(=N)O1
| true
|
CC1CCC(C(C)C)C1
|
N=C1OCCO1
| 131.131
| 30.2325
| -0.28263
| 4
| 2
|
97,156
| 3.35878
| 1.26402
| 1.09505
| 2.9405
| 81.48
| -0.2395
| 0.0312
| 0.2707
| 1,186.2636
| 0.172213
| -403.152246
| -403.143761
| -403.142816
| -403.185783
| 32.034
|
CN=C1CC2CC2CO1
|
CN=C1CC2CC2CO1
| true
|
CCC1CCC2CC2C1
|
N=C1CC2CC2CO1
| 125.171
| 35.525
| 1.0711
| 2
| 0
|
42,940
| 2.3508
| 2.07411
| 1.42844
| 3.3123
| 78.42
| -0.232
| -0.0095
| 0.2225
| 961.5505
| 0.162613
| -385.893662
| -385.886869
| -385.885925
| -385.924597
| 28.538
|
O=C1C2CC2C2CC1C2
|
O=C1C2CC(C2)C2CC12
| false
|
CC1C2CC(C2)C2CC12
|
O=C1C2CC(C2)C2CC12
| 122.167
| 32.818
| 1.2314
| 1
| 0
|
34,525
| 4.40873
| 1.27758
| 1.1677
| 5.599
| 71.51
| -0.275
| -0.0539
| 0.2211
| 1,038.8608
| 0.115227
| -416.807977
| -416.801282
| -416.800338
| -416.83911
| 26.285
|
N#CC1=NC2CC(C2)O1
|
N#CC1=NC2CC(C2)O1
| true
|
CCC1CC2CC(C1)C2
|
C1=NC2CC(C2)O1
| 122.127
| 30.943
| 0.46968
| 3
| 0
|
68,057
| 2.05963
| 1.83991
| 1.1682
| 4.7904
| 77.46
| -0.2551
| 0.0202
| 0.2752
| 1,098.7472
| 0.145521
| -401.915965
| -401.907144
| -401.9062
| -401.949045
| 33.34
|
CC12CC(C)(O1)C2C#N
|
CC12CC(C)(O1)C2C#N
| true
|
CCC1C2(C)CC1(C)C2
|
C1C2CC1O2
| 123.155
| 31.615
| 1.07748
| 2
| 0
|
50,023
| 3.04264
| 1.09321
| 0.99093
| 2.5376
| 73.14
| -0.2599
| -0.0607
| 0.1992
| 1,220.4102
| 0.12259
| -437.874437
| -437.866037
| -437.865093
| -437.90825
| 30.269
|
O=CC1NC11CCC1=O
|
O=CC1NC12CCC2=O
| false
|
CCC1CC12CCC2C
|
O=C1CCC12CN2
| 125.127
| 29.9597
| -0.7412
| 3
| 1
|
96,245
| 2.38018
| 1.54171
| 1.06899
| 1.2999
| 87.4
| -0.2273
| -0.0235
| 0.2038
| 1,190.538
| 0.184239
| -387.085675
| -387.077199
| -387.076255
| -387.118494
| 33.305
|
CC1COCC=CC=C1
|
CC1C=CC=CCOC1
| false
|
CC1CCCCCCC1
|
C1=CCCOCC=C1
| 124.183
| 38.263
| 1.7651
| 1
| 0
|
111,803
| 2.75323
| 1.31088
| 1.25321
| 1.6872
| 83.85
| -0.2334
| 0.0769
| 0.3103
| 1,177.7114
| 0.20886
| -388.309526
| -388.30132
| -388.300375
| -388.342239
| 32.889
|
CCC1C2CCC1OC2
|
CCC1C2CCC1OC2
| true
|
CCC1C2CCC1CC2
|
C1CC2CC1CO2
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
52,533
| 3.80805
| 0.83497
| 0.73464
| 4.7898
| 79.71
| -0.2436
| -0.0499
| 0.1937
| 1,561.6386
| 0.133521
| -421.791481
| -421.781693
| -421.780749
| -421.829736
| 32.332
|
CC#CC(=O)C1CCO1
|
CC#CC(=O)C1CCO1
| true
|
CCCC(C)C1CCC1
|
C1COC1
| 124.139
| 32.814
| 0.3677
| 2
| 0
|
33,624
| 3.57869
| 1.66852
| 1.4804
| 4.7612
| 72.7
| -0.2467
| -0.0049
| 0.2418
| 890.7424
| 0.114702
| -379.584444
| -379.578237
| -379.577293
| -379.614964
| 25.291
|
N#CC12C3C4C3N1CC24
|
N#CC12C3CN1C1C3C12
| false
|
CCC12C3CC1C1C3C12
|
C1C2C3C4C2N1C34
| 118.139
| 29.308
| -0.17762
| 2
| 0
|
28,264
| 4.80461
| 1.25
| 1.00543
| 1.0241
| 66.95
| -0.1719
| 0.066
| 0.2379
| 1,109.3251
| 0.115182
| -453.967603
| -453.960167
| -453.959223
| -453.999632
| 27.989
|
OC1=NC2=C(N1)OCC2
|
Oc1nc2c([nH]1)OCC2
| false
|
CC1CC2CCCC2C1
|
c1nc2c([nH]1)OCC2
| 126.115
| 29.4515
| 0.0502
| 3
| 2
|
53,274
| 2.66844
| 1.01777
| 0.84042
| 3.0637
| 83.06
| -0.2394
| 0.0105
| 0.2499
| 1,445.264
| 0.144412
| -401.927137
| -401.916803
| -401.915859
| -401.964455
| 34.976
|
CC#CC1CN1C(C)=O
|
CC#CC1CN1C(C)=O
| true
|
CCCC1CC1C(C)C
|
C1CN1
| 123.155
| 34.625
| 0.2404
| 1
| 0
|
100,117
| 3.40298
| 0.84434
| 0.83131
| 1.0314
| 93.33
| -0.2299
| 0.0782
| 0.3081
| 1,595.5664
| 0.238749
| -369.590759
| -369.579814
| -369.57887
| -369.626553
| 41.315
|
CCC(C)(C)CN1CC1
|
CCC(C)(C)CN1CC1
| true
|
CCC(C)(C)CC1CC1
|
C1CN1
| 127.231
| 40.512
| 1.7382
| 1
| 0
|
46,996
| 2.73796
| 1.80082
| 1.41557
| 2.12
| 66.74
| -0.2375
| -0.0276
| 0.2099
| 942.7454
| 0.137924
| -458.989255
| -458.982047
| -458.981103
| -459.021515
| 27.625
|
O=C1COC2CCC1O2
|
O=C1COC2CCC1O2
| true
|
CC1CCC2CCC1C2
|
O=C1COC2CCC1O2
| 128.127
| 28.854
| 0.0908
| 3
| 0
|
97,571
| 3.42921
| 0.71574
| 0.62658
| 2.7314
| 70.68
| -0.2552
| 0.0053
| 0.2605
| 1,717.7396
| 0.122113
| -475.01172
| -475.001585
| -475.000641
| -475.048676
| 35.206
|
NC(=O)C(O)C#CCO
|
NC(=O)C(O)C#CCO
| true
|
CCCCC(C)C(C)C
| 129.115
| 30.063
| -2.1717
| 3
| 3
|
|
35,023
| 2.83281
| 1.33908
| 1.09384
| 4.0499
| 72.59
| -0.2618
| -0.0166
| 0.2452
| 1,082.2519
| 0.102224
| -395.70185
| -395.694188
| -395.693243
| -395.734281
| 28.173
|
N#CC1C2NCC12C#N
|
N#CC1C2NCC12C#N
| true
|
CCC1C2CCC12CC
|
C1NC2CC12
| 119.127
| 28.9397
| -0.37844
| 3
| 1
|
20,100
| 4.92606
| 1.55564
| 1.40457
| 1.4507
| 68.7
| -0.2275
| 0.0729
| 0.3003
| 921.7267
| 0.143125
| -363.785528
| -363.778514
| -363.777569
| -363.816982
| 26.924
|
C1NC1C12CC1CO2
|
C1OC2(C3CN3)CC12
| false
|
C1CC1C12CCC1C2
|
C1OC2(C3CN3)CC12
| 111.144
| 28.5807
| -0.2529
| 2
| 1
|
83,526
| 2.76816
| 1.73608
| 1.57509
| 1.0948
| 76.36
| -0.2223
| 0.0631
| 0.2853
| 951.9152
| 0.174655
| -403.124158
| -403.117071
| -403.116127
| -403.15507
| 30.02
|
OC1C2CCC1N1CC21
|
OC1C2CCC1N1CC21
| true
|
CC1C2CCC1C1CC21
|
C1CC2CC1C1CN21
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
83,124
| 2.03128
| 1.82636
| 1.47411
| 4.86
| 72.07
| -0.2363
| 0.0359
| 0.2722
| 1,005.9971
| 0.148135
| -439.116234
| -439.107645
| -439.106701
| -439.149009
| 32.552
|
CC12C(O)C1CNC2=O
|
CC12C(=O)NCC1C2O
| false
|
CC1CCC2C(C)C12C
|
O=C1NCC2CC12
| 127.143
| 30.6135
| -0.8868
| 2
| 2
|
76,978
| 2.27074
| 1.18835
| 0.9082
| 2.7791
| 78.14
| -0.2395
| -0.0171
| 0.2224
| 1,327.4381
| 0.15774
| -422.998567
| -422.989382
| -422.988438
| -423.033323
| 33.775
|
OC1C(C=O)C1C1CC1
|
O=CC1C(O)C1C1CC1
| false
|
CCC1C(C)C1C1CC1
|
C1CC1C1CC1
| 126.155
| 31.7748
| 0.2022
| 2
| 1
|
81,020
| 2.49865
| 1.78759
| 1.3365
| 1.6333
| 82.32
| -0.2305
| 0.0108
| 0.2413
| 1,053.2295
| 0.182848
| -387.090149
| -387.081928
| -387.080984
| -387.12207
| 33.496
|
CC1C2OC1(C)CC=C2
|
CC1C2C=CCC1(C)O2
| false
|
CC1C2CCCC1(C)C2
|
C1=CC2CC(C1)O2
| 124.183
| 36.199
| 1.7399
| 1
| 0
|
123,747
| 5.00158
| 0.99648
| 0.95721
| 6.2623
| 76.68
| -0.2468
| 0.018
| 0.2648
| 1,263.6678
| 0.150669
| -398.131635
| -398.124129
| -398.123185
| -398.164639
| 28.173
|
C1CC(C1)N1C=NN=C1
|
c1nncn1C1CCC1
| false
|
C1CCC(C2CCC2)C1
|
c1nncn1C1CCC1
| 123.159
| 32.91
| 1.0031
| 3
| 0
|
44,082
| 3.63238
| 1.39306
| 1.16479
| 2.952
| 79.44
| -0.2368
| -0.0201
| 0.2167
| 1,080.6158
| 0.159803
| -385.867712
| -385.860219
| -385.859275
| -385.899764
| 29.957
|
O=C1CC23CCC2CC13
|
O=C1CC23CCC2CC13
| true
|
CC1CC23CCC2CC13
|
O=C1CC23CCC2CC13
| 122.167
| 32.888
| 1.3755
| 1
| 0
|
107,566
| 3.29475
| 1.26929
| 1.04122
| 1.6947
| 83.33
| -0.2408
| 0.0292
| 0.27
| 1,228.749
| 0.183024
| -387.100586
| -387.091957
| -387.091013
| -387.133854
| 33.366
|
CCC12CC=CCC1O2
|
CCC12CC=CCC1O2
| true
|
CCC12CCCCC1C2
|
C1=CCC2OC2C1
| 124.183
| 36.269
| 1.884
| 1
| 0
|
32,837
| 5.4778
| 0.74338
| 0.69104
| 1.527
| 83.96
| -0.187
| 0.0323
| 0.2192
| 1,687.9158
| 0.171272
| -403.182476
| -403.173008
| -403.172063
| -403.217353
| 34.963
|
CCCC1=CC(N)=CO1
|
CCCc1cc(N)co1
| false
|
CCCC1CCC(C)C1
|
c1ccoc1
| 125.171
| 37.1154
| 1.8143
| 2
| 1
|
81,096
| 1.98954
| 1.55871
| 1.16599
| 2.0633
| 80.72
| -0.2224
| -0.0354
| 0.187
| 1,172.9993
| 0.169462
| -403.077445
| -403.068217
| -403.067273
| -403.111672
| 34.087
|
CC1N2CC1(C=O)C2C
|
CC1N2CC1(C=O)C2C
| true
|
CCC12CC(C1C)C2C
|
C1C2CN1C2
| 125.171
| 34.127
| 0.2779
| 2
| 0
|
96,711
| 2.94842
| 1.03196
| 0.81385
| 0.6436
| 83.78
| -0.2464
| -0.0239
| 0.2225
| 1,432.9671
| 0.144496
| -401.894125
| -401.884409
| -401.883464
| -401.929477
| 34.796
|
CN=C(OC1CC1)C#C
|
C#CC(=NC)OC1CC1
| false
|
CCC(CC)CC1CC1
|
C1CC1
| 123.155
| 36.299
| 0.8269
| 2
| 0
|
105,282
| 2.49635
| 1.27531
| 0.96768
| 2.9994
| 77.59
| -0.2604
| -0.0533
| 0.2072
| 1,235.5581
| 0.131626
| -421.778045
| -421.768422
| -421.767477
| -421.812683
| 34.4
|
CCC1(OC1C=O)C#C
|
C#CC1(CC)OC1C=O
| false
|
CCC1CC1(CC)CC
|
C1CO1
| 124.139
| 32.792
| 0.3661
| 2
| 0
|
23,496
| 3.27017
| 1.50741
| 1.29401
| 1.2305
| 79.3
| -0.2356
| 0.0213
| 0.2569
| 1,016.1908
| 0.149768
| -401.870638
| -401.863711
| -401.862767
| -401.90179
| 28.663
|
ON=C1C2CC3C2CC13
|
ON=C1C2CC3C1CC23
| false
|
CCC1C2CC3C1CC23
|
N=C1C2CC3C1CC23
| 123.155
| 32.4155
| 1.1024
| 2
| 1
|
52,558
| 4.6907
| 0.68978
| 0.62764
| 3.8522
| 84.96
| -0.2443
| -0.0148
| 0.2295
| 1,806.1795
| 0.145758
| -401.938866
| -401.928682
| -401.927738
| -401.977688
| 34.65
|
CC#CC(=O)NC1CC1
|
CC#CC(=O)NC1CC1
| true
|
CCCC(C)CC1CC1
|
C1CC1
| 123.155
| 34.6147
| 0.2883
| 1
| 1
|
122,787
| 3.74903
| 0.86889
| 0.74713
| 4.7712
| 74.14
| -0.2474
| -0.074
| 0.1734
| 1,485.9502
| 0.132451
| -458.919654
| -458.909823
| -458.908879
| -458.955581
| 34.39
|
OCCOCC(=O)C#C
|
C#CC(=O)COCCO
| false
|
CCCCCC(C)CC
| 128.127
| 31.7448
| -0.8024
| 3
| 1
|
|
126,117
| 4.44682
| 1.00041
| 0.82497
| 2.1563
| 77.65
| -0.2563
| -0.0536
| 0.2028
| 1,361.4632
| 0.136986
| -418.054407
| -418.045864
| -418.04492
| -418.088466
| 30.604
|
CCC(=O)C1=CC=NN1
|
CCC(=O)c1ccn[nH]1
| false
|
CCC(C)C1CCCC1
|
c1cn[nH]c1
| 124.143
| 33.2092
| 1.0024
| 2
| 1
|
60,302
| 5.76888
| 0.4621
| 0.44099
| 4.2457
| 92.37
| -0.2617
| -0.0563
| 0.2054
| 2,451.2276
| 0.179055
| -387.082388
| -387.071189
| -387.070245
| -387.121527
| 38.109
|
CC(C)CCC#CC=O
|
CC(C)CCC#CC=O
| true
|
CCCCCCC(C)C
| 124.183
| 37.912
| 1.6249
| 1
| 0
|
|
31,292
| 2.01362
| 1.6269
| 0.95235
| 4.8312
| 79.61
| -0.2443
| -0.0394
| 0.2049
| 1,207.9552
| 0.125023
| -400.80053
| -400.792219
| -400.791275
| -400.834334
| 29.974
|
CCC1=C(OC=C1)C#N
|
CCc1ccoc1C#N
| false
|
CCC1CCCC1CC
|
c1ccoc1
| 121.139
| 32.801
| 1.71368
| 2
| 0
|
18,031
| 3.93047
| 2.05979
| 1.45372
| 3.6733
| 68.82
| -0.2405
| 0.0294
| 0.2699
| 859.2873
| 0.145609
| -363.863054
| -363.856603
| -363.855659
| -363.893513
| 25.387
|
C1OC2=NCCCC12
|
C1CN=C2OCC2C1
| false
|
C1CCC2CCC2C1
|
C1CN=C2OCC2C1
| 111.144
| 30.978
| 0.8251
| 2
| 0
|
114,032
| 2.79884
| 1.13864
| 0.96755
| 1.7411
| 78.94
| -0.2376
| 0.0677
| 0.3053
| 1,305.5749
| 0.181573
| -424.189838
| -424.18026
| -424.179316
| -424.223844
| 36.355
|
CC12CC(CO)C1C2O
|
CC12CC(CO)C1C2O
| true
|
CCC1CC2(C)C(C)C12
|
C1CC2CC12
| 128.171
| 32.7966
| -0.0044
| 2
| 2
|
67,810
| 2.43445
| 1.96003
| 1.6238
| 1.2452
| 68.23
| -0.2089
| 0.0068
| 0.2157
| 889.4525
| 0.124122
| -437.811285
| -437.803739
| -437.802795
| -437.842666
| 30.304
|
OC12C=CC3NC1C23O
|
OC12C=CC3NC1C32O
| false
|
CC12CCC3CC1C32C
|
C1=CC2C3NC1C23
| 125.127
| 29.7513
| -1.6276
| 3
| 3
|
76,376
| 2.34214
| 1.15824
| 1.12579
| 3.3207
| 83.62
| -0.2394
| 0.0366
| 0.276
| 1,288.0311
| 0.192346
| -404.386454
| -404.37561
| -404.374666
| -404.421981
| 39.759
|
CC1C(C)C1(C)C(N)=O
|
CC1C(C)C1(C)C(N)=O
| true
|
CC(C)C1(C)C(C)C1C
|
C1CC1
| 127.187
| 35.6294
| 0.7638
| 1
| 1
|
109,618
| 1.87435
| 1.36268
| 1.02545
| 1.6861
| 90.42
| -0.2196
| 0.0492
| 0.2689
| 1,330.6987
| 0.190317
| -367.155114
| -367.144208
| -367.143263
| -367.190749
| 40.1
|
CCN1C(C)C1(C)C#C
|
C#CC1(C)C(C)N1CC
| false
|
CCC1C(C)C1(C)CC
|
C1CN1
| 123.199
| 39.08
| 1.1023
| 1
| 0
|
20,436
| 4.79151
| 2.16306
| 1.54088
| 3.7191
| 65.55
| -0.2483
| 0.0194
| 0.2677
| 790.6695
| 0.124049
| -358.883099
| -358.877178
| -358.876233
| -358.913257
| 22.43
|
C1CN2N=CN=C2C1
|
c1nc2n(n1)CCC2
| false
|
C1CC2CCCC2C1
|
c1nc2n(n1)CCC2
| 109.132
| 28.343
| 0.2243
| 3
| 0
|
34,462
| 3.63447
| 1.47691
| 1.25044
| 3.6201
| 76.56
| -0.2429
| 0.0249
| 0.2678
| 1,003.5761
| 0.139152
| -380.845792
| -380.83898
| -380.838036
| -380.876872
| 27.452
|
N#CC12CCN3CC1C23
|
N#CC12CCN3CC1C32
| false
|
CCC12CCC3CC1C32
|
C1CN2CC3C1C32
| 120.155
| 31.514
| 0.21408
| 2
| 0
|
125,278
| 5.34017
| 1.27075
| 1.03309
| 2.3722
| 74.36
| -0.2073
| 0.0145
| 0.2218
| 1,100.9497
| 0.115327
| -416.832827
| -416.825702
| -416.824757
| -416.864263
| 27.271
|
CC1=CC2=C(NN=C2)O1
|
Cc1cc2cn[nH]c2o1
| false
|
CC1CC2CCCC2C1
|
c1cc2cn[nH]c2o1
| 122.127
| 33.0967
| 1.46432
| 2
| 1
|
2,626
| 12.47598
| 0.88669
| 0.85681
| 2.247
| 64.49
| -0.2532
| -0.0259
| 0.2274
| 1,259.0437
| 0.122181
| -308.496367
| -308.488128
| -308.487184
| -308.52977
| 27.936
|
O=CCCCC#C
|
C#CCCCC=O
| false
|
CCCCCCC
| 96.129
| 28.748
| 0.9888
| 1
| 0
|
|
59,085
| 2.12864
| 1.22756
| 0.90867
| 2.8145
| 80.69
| -0.2408
| -0.019
| 0.2218
| 1,359.3933
| 0.179779
| -424.224026
| -424.213734
| -424.21279
| -424.259502
| 37.536
|
CC(C)C1C(O)C1C=O
|
CC(C)C1C(O)C1C=O
| true
|
CCC1C(C)C1C(C)C
|
C1CC1
| 128.171
| 33.8888
| 0.4482
| 2
| 1
|
44,603
| 2.79758
| 1.87656
| 1.47399
| 2.5312
| 73.3
| -0.2338
| -0.0231
| 0.2107
| 929.1358
| 0.150764
| -401.965241
| -401.958516
| -401.957572
| -401.996434
| 27.431
|
O=C1CC2C3CCC1N23
|
O=C1CC2C3CCC1N32
| false
|
CC1CC2C3CCC1C32
|
O=C1CC2C3CCC1N32
| 123.155
| 32.061
| 0.1744
| 2
| 0
|
111,730
| 2.85643
| 1.17419
| 0.95483
| 2.8751
| 70.72
| -0.2673
| 0.0024
| 0.2697
| 1,214.102
| 0.124095
| -437.841905
| -437.833513
| -437.832569
| -437.87557
| 30.497
|
OCC1C2OCC12C#N
|
N#CC12COC1C2CO
| false
|
CCC1C2CCC12CC
|
C1OC2CC12
| 125.127
| 28.3618
| -0.48272
| 3
| 1
|
28,061
| 4.5871
| 0.93892
| 0.7832
| 5.3342
| 76.63
| -0.2068
| 0.0196
| 0.2264
| 1,408.1423
| 0.124716
| -434.109205
| -434.100356
| -434.099412
| -434.145296
| 30.677
|
CC1=NC(OC=N)=CN1
|
Cc1nc(OC=N)c[nH]1
| false
|
CCCC1CCC(C)C1
|
c1c[nH]cn1
| 125.131
| 32.7364
| 0.70399
| 3
| 2
|
65,481
| 3.51575
| 1.10822
| 0.98797
| 4.8257
| 80.67
| -0.2336
| 0.0253
| 0.2589
| 1,251.5207
| 0.158747
| -382.049646
| -382.040865
| -382.039921
| -382.083043
| 33.781
|
CC1(CC2(CC2)N1)C#N
|
CC1(C#N)CC2(CC2)N1
| false
|
CCC1(C)CC2(CC2)C1
|
C1CC2(CC2)N1
| 122.171
| 33.7357
| 0.79458
| 2
| 1
|
55,918
| 4.03793
| 0.94046
| 0.85157
| 1.4173
| 75.19
| -0.2441
| -0.01
| 0.2341
| 1,387.1876
| 0.156923
| -423.008452
| -422.999401
| -422.998457
| -423.043679
| 32.74
|
CC(=O)CC1CC2OC12
|
CC(=O)CC1CC2OC12
| true
|
CC(C)CC1CC2CC12
|
C1CC2OC12
| 126.155
| 32.066
| 0.7528
| 2
| 0
|
116,602
| 3.72669
| 0.90395
| 0.80134
| 1.6521
| 79.12
| -0.2512
| 0.0244
| 0.2756
| 1,511.487
| 0.16981
| -440.306933
| -440.297349
| -440.296404
| -440.342707
| 34.108
|
CCN=C1COC(C)O1
|
CCN=C1COC(C)O1
| true
|
CCCC1CCC(C)C1
|
N=C1COCO1
| 129.159
| 34.475
| 0.7976
| 3
| 0
|
13,986
| 4.82182
| 1.23876
| 1.12459
| 1.5154
| 68.9
| -0.2492
| 0.0797
| 0.3289
| 1,114.6559
| 0.152512
| -384.888721
| -384.880562
| -384.879617
| -384.921834
| 29.463
|
COCC12CCC1O2
|
COCC12CCC1O2
| true
|
CCCC12CCC1C2
|
C1CC2OC12
| 114.144
| 28.714
| 0.5642
| 2
| 0
|
123,802
| 5.39447
| 0.94556
| 0.83221
| 4.8254
| 71.36
| -0.2363
| -0.0313
| 0.2051
| 1,328.8139
| 0.12529
| -434.003672
| -433.996007
| -433.995063
| -434.036831
| 28.423
|
C1CC1NC1=NON=C1
|
c1nonc1NC1CC1
| false
|
C1CCC(CC2CC2)C1
|
c1nonc1NC1CC1
| 125.131
| 30.9427
| 0.6439
| 4
| 1
|
78,289
| 2.80492
| 1.33502
| 1.07738
| 1.7816
| 83.31
| -0.2173
| 0.0742
| 0.2915
| 1,235.1879
| 0.179685
| -387.03563
| -387.026325
| -387.02538
| -387.068865
| 36.068
|
CC1C2C1C1(C)OC21C
|
CC1C2C1C1(C)OC21C
| true
|
CC1C2C1C1(C)CC21C
|
C1C2C1C1OC21
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
95,921
| 2.30119
| 1.50137
| 1.20899
| 3.7863
| 75.27
| -0.2548
| 0.0281
| 0.2829
| 1,110.5941
| 0.159868
| -419.221931
| -419.212756
| -419.211812
| -419.255694
| 34.112
|
CC1OCCC1(N)C#N
|
CC1OCCC1(N)C#N
| true
|
CCC1(C)CCCC1C
|
C1CCOC1
| 126.159
| 32.5624
| 0.01628
| 3
| 1
|
63,617
| 3.48679
| 1.00501
| 0.90991
| 3.4514
| 80.11
| -0.2451
| -0.0718
| 0.1733
| 1,342.7035
| 0.156747
| -419.198578
| -419.188873
| -419.187929
| -419.233194
| 35.23
|
CC1(C)CN1C(=N)C=O
|
CC1(C)CN1C(=N)C=O
| true
|
CCC(C)C1CC1(C)C
|
C1CN1
| 126.159
| 34.5757
| 0.25677
| 2
| 1
|
63,678
| 3.69215
| 0.70671
| 0.69393
| 3.8223
| 85.55
| -0.2445
| 0.0353
| 0.2798
| 1,738.9926
| 0.192833
| -404.37138
| -404.360968
| -404.360023
| -404.407868
| 37.769
|
CC1(C)CC1CNC=O
|
CC1(C)CC1CNC=O
| true
|
CCCCC1CC1(C)C
|
C1CC1
| 127.187
| 35.9547
| 0.7785
| 1
| 1
|
6,506
| 2.84215
| 1.81704
| 1.37763
| 4.2379
| 76.54
| -0.274
| 0.0378
| 0.3118
| 981.7486
| 0.163617
| -327.945894
| -327.936716
| -327.935772
| -327.978896
| 33.97
|
CC1(C)CC1(C)C#N
|
CC1(C)CC1(C)C#N
| true
|
CCC1(C)CC1(C)C
|
C1CC1
| 109.172
| 32.118
| 1.94618
| 1
| 0
|
97,275
| 2.3948
| 1.16118
| 0.80519
| 4.0925
| 81.97
| -0.2464
| -0.0201
| 0.2263
| 1,418.8671
| 0.145351
| -435.287855
| -435.277795
| -435.276851
| -435.323498
| 34.885
|
CN=CN(C=N)C(C)=O
|
CN=CN(C=N)C(C)=O
| true
|
CCCC(CC)C(C)C
| 127.147
| 35.7197
| 0.10007
| 3
| 1
|
|
106,909
| 3.04141
| 1.29707
| 1.22042
| 4.4458
| 77.93
| -0.2502
| -0.0527
| 0.1975
| 1,114.0142
| 0.147912
| -401.965819
| -401.957701
| -401.956757
| -401.998622
| 30.962
|
CCC12CN1C(=O)C=C2
|
CCC12C=CC(=O)N1C2
| false
|
CCC12CCC(C)C1C2
|
O=C1C=CC2CN12
| 123.155
| 33.875
| 0.5472
| 1
| 0
|
108,290
| 3.14724
| 1.27627
| 1.06206
| 2.0389
| 68.38
| -0.2512
| -0.0335
| 0.2177
| 1,131.1497
| 0.134724
| -458.938281
| -458.930005
| -458.929061
| -458.971614
| 30.848
|
OCC12CC(=O)C1CO2
|
O=C1CC2(CO)OCC12
| false
|
CCC12CCC1C(C)C2
|
O=C1CC2OCC12
| 128.127
| 28.8828
| -0.6633
| 3
| 1
|
51,207
| 3.67715
| 1.15745
| 1.04867
| 2.9019
| 72.57
| -0.24
| -0.0264
| 0.2136
| 1,160.1804
| 0.134199
| -421.739909
| -421.732137
| -421.731193
| -421.77334
| 29.057
|
O=CCC12OC3C1CC23
|
O=CCC12OC3C1CC32
| false
|
CCCC12CC3C1CC32
|
C1C2C3OC2C13
| 124.139
| 29.882
| 0.3627
| 2
| 0
|
115,532
| 2.43909
| 1.14227
| 1.0003
| 3.411
| 80.01
| -0.2881
| 0.0177
| 0.3058
| 1,309.8819
| 0.169733
| -403.156461
| -403.146774
| -403.14583
| -403.191017
| 35.791
|
CCC1CCC1(O)C#N
|
CCC1CCC1(O)C#N
| true
|
CCC1CCC1(C)CC
|
C1CCC1
| 125.171
| 33.5778
| 1.06108
| 2
| 1
|
10,165
| 2.64709
| 1.36047
| 0.93893
| 2.4192
| 63.35
| -0.2576
| -0.0506
| 0.2071
| 1,197.5978
| 0.126301
| -420.876647
| -420.867301
| -420.866357
| -420.91201
| 30.537
|
COCC(C=O)C=O
|
COCC(C=O)C=O
| true
|
CCCC(CC)CC
| 116.116
| 27.494
| -0.3532
| 3
| 0
|
|
125,540
| 4.76414
| 1.13319
| 0.96171
| 1.9542
| 72.66
| -0.2513
| 0.0059
| 0.2572
| 1,204.1596
| 0.125507
| -434.052613
| -434.044598
| -434.043654
| -434.085602
| 29.079
|
CC1=NN2CC(O)C2=N1
|
Cc1nc2n(n1)CC2O
| false
|
CC1CC2CC(C)C2C1
|
c1nc2n(n1)CC2
| 125.131
| 29.7188
| -0.36648
| 4
| 1
|
28,438
| 3.00591
| 1.36926
| 0.95187
| 0.8008
| 83.79
| -0.2185
| -0.014
| 0.2045
| 1,228.0109
| 0.147438
| -402.026958
| -402.018082
| -402.017137
| -402.060732
| 32.985
|
CC1=CC=C(O)C(C)=N1
|
Cc1ccc(O)c(C)n1
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 123.155
| 35.3758
| 1.40404
| 2
| 1
|
124,370
| 5.16597
| 1.00269
| 0.84414
| 4.3149
| 65.61
| -0.261
| -0.0298
| 0.2311
| 1,284.6604
| 0.100949
| -470.035767
| -470.027643
| -470.026698
| -470.069833
| 28.093
|
CC(=O)NC1=NOC=N1
|
CC(=O)Nc1ncon1
| false
|
CC(C)CC1CCCC1
|
c1ncon1
| 127.103
| 28.6017
| 0.028
| 4
| 1
|
122,736
| 10.47622
| 0.37722
| 0.36824
| 4.238
| 92.76
| -0.2619
| -0.0565
| 0.2054
| 2,881.5372
| 0.179434
| -387.082557
| -387.071301
| -387.070357
| -387.121839
| 37.509
|
CCCCCC#CC=O
|
CCCCCC#CC=O
| true
|
CCCCCCCCC
| 124.183
| 37.982
| 1.769
| 1
| 0
|
|
25,922
| 2.75743
| 1.65682
| 1.04168
| 3.2539
| 73.95
| -0.1964
| -0.0373
| 0.1591
| 1,092.1811
| 0.124491
| -437.956007
| -437.94805
| -437.947106
| -437.988552
| 30.294
|
CC(=O)N1C=CC=C1O
|
CC(=O)n1cccc1O
| false
|
CC(C)C1CCCC1C
|
c1cc[nH]c1
| 125.127
| 32.3973
| 0.8538
| 3
| 1
|
45,322
| 2.75137
| 1.683
| 1.2938
| 3.2645
| 69.23
| -0.2499
| -0.032
| 0.2179
| 979.2564
| 0.125458
| -437.900557
| -437.89327
| -437.892326
| -437.932961
| 27.459
|
O=C1CC2OC=NCC12
|
O=C1CC2OC=NCC12
| true
|
CC1CC2CCCCC12
|
O=C1CC2OC=NCC12
| 125.127
| 31.346
| 0.0025
| 3
| 0
|
63,604
| 4.47196
| 0.6649
| 0.63834
| 5.3682
| 84.9
| -0.2598
| -0.0566
| 0.2032
| 1,730.8801
| 0.13231
| -421.792559
| -421.782676
| -421.781732
| -421.828196
| 34.811
|
CC1(O)CC1C#CC=O
|
CC1(O)CC1C#CC=O
| true
|
CCCCC1CC1(C)C
|
C1CC1
| 124.139
| 32.5708
| -0.0404
| 2
| 1
|
72,442
| 2.34626
| 2.14164
| 1.50848
| 1.5435
| 76.77
| -0.2338
| 0.0775
| 0.3112
| 951.8083
| 0.173947
| -403.129139
| -403.122025
| -403.12108
| -403.160066
| 30.088
|
CC12COC(C1)C1NC21
|
CC12COC(C1)C1NC12
| false
|
CC12CCC(C1)C1CC12
|
C1OC2CC1C1NC21
| 125.171
| 33.1757
| 0.1356
| 2
| 1
|
28,672
| 3.27406
| 1.07568
| 0.83446
| 1.3862
| 85.71
| -0.1908
| 0.042
| 0.2329
| 1,373.5873
| 0.147133
| -364.82521
| -364.816082
| -364.815138
| -364.859766
| 33.727
|
CC1=CC=C(CC#C)N1
|
C#CCc1ccc(C)[nH]1
| false
|
CCCC1CCC(C)C1
|
c1cc[nH]c1
| 119.167
| 38.0667
| 1.49882
| 0
| 1
|
31,487
| 3.20479
| 1.04641
| 0.82321
| 1.5464
| 82.06
| -0.175
| 0.0359
| 0.2109
| 1,402.9371
| 0.159465
| -419.239563
| -419.229548
| -419.228604
| -419.275188
| 35.883
|
CC1=C(N)C=C(CO)N1
|
Cc1[nH]c(CO)cc1N
| false
|
CCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 126.159
| 35.8649
| 0.39762
| 2
| 3
|
3,296
| 4.65397
| 2.66529
| 2.15405
| 1.5127
| 59.65
| -0.2097
| 0.0599
| 0.2697
| 657.5896
| 0.138048
| -325.720699
| -325.714314
| -325.71337
| -325.751034
| 24.264
|
OC1CN2CCC12
|
OC1CN2CCC12
| true
|
CC1CC2CCC12
|
C1CN2CCC12
| 99.133
| 25.9848
| -0.5648
| 2
| 1
|
58,020
| 1.87841
| 1.44808
| 0.93701
| 3.4491
| 79.94
| -0.2674
| -0.0403
| 0.2271
| 1,320.349
| 0.167469
| -403.193547
| -403.182807
| -403.181862
| -403.229918
| 37.753
|
CC(C)C(C#N)C(C)=O
|
CC(=O)C(C#N)C(C)C
| false
|
CCC(C(C)C)C(C)C
| 125.171
| 34.622
| 1.37118
| 2
| 0
|
|
95,517
| 2.43913
| 1.56953
| 1.24597
| 1.8648
| 84.18
| -0.2408
| 0.0107
| 0.2514
| 1,112.2873
| 0.183526
| -387.093857
| -387.0855
| -387.084556
| -387.126407
| 33.193
|
CC1CCC=CC11CO1
|
CC1CCC=CC12CO2
| false
|
CC1CCCCC12CC2
|
C1=CC2(CCC1)CO2
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
39,562
| 2.80698
| 2.10416
| 1.66988
| 1.5896
| 79.31
| -0.2139
| 0.011
| 0.2249
| 873.075
| 0.151526
| -364.800421
| -364.794126
| -364.793182
| -364.830654
| 26.962
|
C1C=CC2C=CC3C1N23
|
C1=CC2C=CC3C(C1)N23
| false
|
C1CC2CCC3C(C1)C23
|
C1=CC2C=CC3C(C1)N23
| 119.167
| 36.1
| 0.9375
| 1
| 0
|
8,743
| 4.07778
| 1.29935
| 1.21368
| 4.2303
| 63.75
| -0.2769
| 0.0117
| 0.2886
| 999.7694
| 0.105857
| -378.681563
| -378.673012
| -378.672068
| -378.714593
| 30.654
|
NC(C#C)C(O)C#N
|
C#CC(N)C(O)C#N
| false
|
CCC(C)C(C)CC
| 110.116
| 28.4282
| -1.16862
| 3
| 2
|
|
131,724
| 3.07778
| 1.1015
| 0.83422
| 4.8155
| 67.73
| -0.238
| 0.0231
| 0.2611
| 1,327.063
| 0.124682
| -471.209016
| -471.200019
| -471.199075
| -471.243873
| 31.323
|
OCC1=NN=C(CO)N1
|
OCc1nnc(CO)[nH]1
| false
|
CCC1CCC(CC)C1
|
c1nnc[nH]1
| 129.119
| 28.2283
| -1.2107
| 4
| 3
|
125,187
| 3.39228
| 1.642
| 1.11414
| 5.0646
| 76.19
| -0.1907
| -0.0157
| 0.175
| 1,024.0249
| 0.115229
| -412.993375
| -412.9859
| -412.984955
| -413.025553
| 28.121
|
CC1=C2N=NNC2=CN1
|
Cc1[nH]cc2[nH]nnc12
| false
|
CC1CCC2CCCC12
|
c1[nH]cc2[nH]nnc12
| 122.131
| 32.9764
| 0.59442
| 2
| 2
|
110,240
| 1.99043
| 1.69221
| 1.09592
| 3.5177
| 69.79
| -0.2404
| -0.0105
| 0.23
| 1,128.0214
| 0.133097
| -458.931756
| -458.922743
| -458.921799
| -458.965742
| 32.79
|
COC1C2C(=O)CC12O
|
COC1C2C(=O)CC12O
| true
|
CCC1C2C(C)CC12C
|
O=C1CC2CC12
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
28,913
| 2.32955
| 1.83801
| 1.03154
| 2.9653
| 75.64
| -0.203
| 0.0163
| 0.2193
| 1,091.2364
| 0.126039
| -437.95452
| -437.946465
| -437.945521
| -437.986853
| 31.451
|
NC1=C(O)C(O)=CC=C1
|
Nc1cccc(O)c1O
| false
|
CC1CCCC(C)C1C
|
c1ccccc1
| 125.127
| 34.184
| 0.68
| 3
| 3
|
40,923
| 3.64688
| 1.37969
| 1.23448
| 1.0458
| 74.93
| -0.2426
| 0.0584
| 0.3011
| 1,069.966
| 0.160003
| -422.973185
| -422.965739
| -422.964795
| -423.00521
| 29.374
|
C1CC2(C1)OC1COC21
|
C1CC2(C1)OC1COC12
| false
|
C1CC2(C1)CC1CCC12
|
C1CC2(C1)OC1COC12
| 126.155
| 31.195
| 0.7067
| 2
| 0
|
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