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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
15,425
| 4.70959
| 0.82594
| 0.76154
| 1.3482
| 79.48
| -0.2567
| 0.0792
| 0.336
| 1,566.3038
| 0.199222
| -350.191056
| -350.18122
| -350.180276
| -350.226301
| 35.294
|
CCCC1CC1CO
|
CCCC1CC1CO
| true
|
CCCC1CC1CC
|
C1CC1
| 114.188
| 33.5908
| 1.4149
| 1
| 1
|
30,225
| 3.66556
| 1.29956
| 1.01069
| 1.6998
| 72.51
| -0.1958
| 0.0384
| 0.2342
| 1,136.336
| 0.126495
| -434.050629
| -434.042595
| -434.041651
| -434.083474
| 29.842
|
NC1CN2C1=NC=C2O
|
NC1Cn2c(O)cnc21
| false
|
CC1CC2C(C)CCC12
|
c1cn2c(n1)CC2
| 125.131
| 30.8202
| -0.3979
| 4
| 2
|
50,392
| 5.98348
| 0.8712
| 0.76773
| 0.5599
| 76.08
| -0.2584
| -0.0615
| 0.1968
| 1,370.7185
| 0.113612
| -416.856352
| -416.848241
| -416.847297
| -416.890106
| 28.497
|
O=CN1CC=C(C1)C#N
|
N#CC1=CCN(C=O)C1
| false
|
CCC1CCC(CC)C1
|
C1=CCNC1
| 122.127
| 31.333
| -0.09162
| 2
| 0
|
99,760
| 2.00948
| 1.34745
| 1.04132
| 2.0128
| 72.02
| -0.2334
| 0.0218
| 0.2552
| 1,259.7841
| 0.16884
| -477.447551
| -477.436881
| -477.435937
| -477.484305
| 38.02
|
COC(C(C)O)C(N)=O
|
COC(C(N)=O)C(C)O
| false
|
CCC(C(C)C)C(C)C
| 133.147
| 31.6722
| -1.1325
| 3
| 2
|
|
15,346
| 6.27068
| 0.89996
| 0.85862
| 4.6483
| 73.29
| -0.2633
| 0.0375
| 0.3008
| 1,353.9066
| 0.15381
| -343.980117
| -343.971348
| -343.970403
| -344.014324
| 31.026
|
CCC1NC1CC#N
|
CCC1NC1CC#N
| true
|
CCCC1CC1CC
|
C1CN1
| 110.16
| 31.2327
| 0.65048
| 2
| 1
|
33,875
| 3.39013
| 1.52976
| 1.31644
| 1.9626
| 78.21
| -0.2374
| 0.0417
| 0.2791
| 992.5352
| 0.136668
| -384.601032
| -384.593998
| -384.593054
| -384.63219
| 29.196
|
C#CC12CC1C1CC2O1
|
C#CC12CC1C1CC2O1
| true
|
CCC12CC1C1CC2C1
|
C1C2OC1C1CC21
| 120.151
| 32.651
| 0.797
| 1
| 0
|
98,778
| 3.25624
| 1.09499
| 1.01598
| 4.7369
| 72.37
| -0.2425
| -0.0209
| 0.2215
| 1,225.1834
| 0.14731
| -439.045288
| -439.036867
| -439.035923
| -439.079197
| 31.484
|
OCC(=O)C1CC2NC12
|
O=C(CO)C1CC2NC21
| false
|
CCC(C)C1CC2CC21
|
C1CC2NC12
| 127.143
| 30.9115
| -1.0919
| 3
| 2
|
10,739
| 2.52594
| 1.91314
| 1.56931
| 4.2259
| 67.75
| -0.2803
| 0.0338
| 0.3141
| 916.9467
| 0.140321
| -363.858962
| -363.850318
| -363.849373
| -363.891834
| 31.305
|
CC(C)(C#N)C1CO1
|
CC(C)(C#N)C1CO1
| true
|
CCC(C)(C)C1CC1
|
C1CO1
| 111.144
| 29.134
| 0.93498
| 2
| 0
|
18,926
| 3.66751
| 2.72851
| 2.09711
| 2.699
| 52.56
| -0.2336
| -0.0401
| 0.1935
| 642.6294
| 0.084615
| -418.411934
| -418.406694
| -418.40575
| -418.441226
| 20.863
|
O=C1C2OC3C2OC13
|
O=C1C2OC3C1OC23
| false
|
CC1C2CC3C1CC23
|
O=C1C2OC3C1OC23
| 112.084
| 22.329
| -0.8961
| 3
| 0
|
120,759
| 3.48964
| 0.75556
| 0.66862
| 0.6827
| 88.12
| -0.221
| 0.0774
| 0.2983
| 1,771.69
| 0.205622
| -384.411103
| -384.401153
| -384.400209
| -384.446989
| 36.389
|
CCCN1CC1C1CN1
|
CCCN1CC1C1CN1
| true
|
CCCC1CC1C1CC1
|
C1NC1C1CN1
| 126.203
| 37.4427
| 0.0524
| 2
| 1
|
132,665
| 3.14084
| 1.31701
| 0.92792
| 1.6508
| 68.32
| -0.2045
| -0.0046
| 0.1999
| 1,142.3323
| 0.100783
| -481.853416
| -481.845914
| -481.84497
| -481.885092
| 29.431
|
OC1=CC=C(O)C(F)=C1
|
Oc1ccc(O)c(F)c1
| false
|
CC1CCC(C)C(C)C1
|
c1ccccc1
| 128.102
| 29.7296
| 1.2369
| 2
| 2
|
105,462
| 2.66244
| 0.94525
| 0.78709
| 4.9144
| 76.63
| -0.2477
| 0.0263
| 0.274
| 1,465.6701
| 0.158717
| -419.185871
| -419.17621
| -419.175266
| -419.221195
| 34.983
|
OCC1(CC1)NCC#N
|
N#CCNC1(CO)CC1
| false
|
CCCCC1(CC)CC1
|
C1CC1
| 126.159
| 32.6665
| -0.37552
| 3
| 2
|
22,816
| 2.75505
| 1.43845
| 1.01277
| 1.4136
| 76.51
| -0.2454
| -0.0016
| 0.2437
| 1,160.2404
| 0.148119
| -439.053889
| -439.045569
| -439.044624
| -439.0869
| 32.364
|
ON=C1CCC=CC1O
|
ON=C1CCC=CC1O
| true
|
CCC1CCCCC1C
|
N=C1CC=CCC1
| 127.143
| 33.6023
| 0.5275
| 3
| 2
|
71,507
| 2.99593
| 1.51529
| 1.40162
| 2.0119
| 71.98
| -0.2309
| -0.0214
| 0.2096
| 985.2866
| 0.135585
| -421.795681
| -421.788371
| -421.787426
| -421.827288
| 29.078
|
CC12OC3C1CC(=O)C23
|
CC12OC3C1CC(=O)C32
| false
|
CC1CC2C3CC2(C)C13
|
O=C1CC2C3OC2C13
| 124.139
| 29.882
| 0.3627
| 2
| 0
|
5,054
| 3.69287
| 2.3013
| 1.58165
| 4.2649
| 63.91
| -0.2571
| -0.0954
| 0.1618
| 756.6912
| 0.085639
| -377.546654
| -377.540558
| -377.539614
| -377.576931
| 22.542
|
O=C1C=CC=NC=N1
|
O=c1cccncn1
| false
|
CC1CCCCCC1
|
O=c1cccncn1
| 108.1
| 28.302
| -0.1632
| 3
| 0
|
129,842
| 3.87551
| 1.06559
| 0.83716
| 1.4851
| 76.58
| -0.1916
| 0.0235
| 0.2151
| 1,310.2147
| 0.12727
| -430.26796
| -430.259428
| -430.258484
| -430.301279
| 31.579
|
NC1=CC(NC=N)=NN1
|
N=CNc1cc(N)[nH]n1
| false
|
CCCC1CCC(C)C1
|
c1cn[nH]c1
| 125.135
| 35.4065
| 0.01087
| 3
| 4
|
80,799
| 1.92097
| 1.70212
| 1.21462
| 5.4088
| 78.22
| -0.2484
| 0.0116
| 0.26
| 1,109.3091
| 0.148515
| -398.065595
| -398.05694
| -398.055995
| -398.098668
| 32.827
|
CC1C2NC1(C#N)C2N
|
CC1C2NC1(C#N)C2N
| true
|
CCC12CC(C1C)C2C
|
C1C2CC1N2
| 123.159
| 32.4071
| -0.80242
| 3
| 2
|
33,069
| 4.32224
| 0.79467
| 0.70705
| 3.8246
| 79.5
| -0.2104
| 0.0338
| 0.2442
| 1,605.1804
| 0.159772
| -419.254143
| -419.244616
| -419.243672
| -419.289617
| 33.965
|
CC1=NC(CCO)=CN1
|
Cc1nc(CCO)c[nH]1
| false
|
CCCC1CCC(C)C1
|
c1c[nH]cn1
| 126.159
| 34.1145
| 0.25292
| 2
| 2
|
6,807
| 6.42249
| 0.65417
| 0.61815
| 2.3805
| 76.42
| -0.2496
| 0.0715
| 0.3211
| 1,856.0025
| 0.197593
| -387.334199
| -387.323661
| -387.322717
| -387.370339
| 36.75
|
COCCCC(C)O
|
COCCCC(C)O
| true
|
CCCCCC(C)C
| 118.176
| 32.7908
| 0.7938
| 2
| 1
|
|
113,425
| 3.12411
| 1.04629
| 0.90387
| 2.0395
| 74.6
| -0.2541
| 0.0205
| 0.2746
| 1,315.521
| 0.146616
| -439.059657
| -439.050921
| -439.049977
| -439.093488
| 32.675
|
OCC1CC11CC(=N)O1
|
N=C1CC2(CC2CO)O1
| false
|
CCC1CC12CC(C)C2
|
N=C1CC2(CC2)O1
| 127.143
| 31.3525
| 0.13497
| 3
| 2
|
118,082
| 3.73906
| 0.69003
| 0.60681
| 2.1315
| 71.75
| -0.2569
| 0.0592
| 0.3161
| 1,807.7637
| 0.179504
| -498.479392
| -498.468127
| -498.467183
| -498.516323
| 39.92
|
OCCC(O)C(O)CO
|
OCCC(O)C(O)CO
| true
|
CCCC(C)C(C)CC
| 136.147
| 30.8022
| -1.9171
| 4
| 4
|
|
13,990
| 5.43743
| 1.07474
| 1.00436
| 2.1308
| 67.73
| -0.2316
| 0.0735
| 0.3051
| 1,175.8422
| 0.153141
| -384.884901
| -384.876786
| -384.875841
| -384.917873
| 29.783
|
OCCC12CC1OC2
|
OCCC12COC1C2
| false
|
CCCC12CCC1C2
|
C1OC2CC12
| 114.144
| 28.4928
| 0.1577
| 2
| 1
|
83,739
| 2.58012
| 1.57104
| 1.31349
| 1.4113
| 81.62
| -0.2323
| 0.0851
| 0.3174
| 1,082.0894
| 0.183186
| -387.062468
| -387.054127
| -387.053183
| -387.095252
| 32.752
|
CC1C2OCC3(CC3)C12
|
CC1C2OCC3(CC3)C12
| true
|
CC1C2CCC3(CC3)C12
|
C1C2OCC3(CC3)C12
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
33,762
| 2.48297
| 1.6686
| 1.27904
| 2.9545
| 71.02
| -0.2699
| -0.0175
| 0.2524
| 997.0629
| 0.112536
| -416.705267
| -416.697912
| -416.696968
| -416.737115
| 28.298
|
N#CC12CC(O1)C21CN1
|
N#CC12CC(O1)C21CN1
| true
|
CCC12CC(C1)C21CC1
|
C1C2OC1C21CN1
| 122.127
| 28.5677
| -0.60672
| 3
| 1
|
27,245
| 3.21072
| 1.49509
| 1.04743
| 1.7724
| 79.92
| -0.1839
| 0.0308
| 0.2147
| 1,133.2922
| 0.15016
| -401.977843
| -401.970046
| -401.969102
| -402.010131
| 30.05
|
CC1=C2CCNC2=CO1
|
Cc1occ2c1CCN2
| false
|
CC1CCC2CCCC12
|
c1occ2c1CCN2
| 123.155
| 35.6387
| 1.55602
| 2
| 1
|
58,473
| 2.34939
| 1.24782
| 1.09663
| 1.4778
| 82.03
| -0.243
| 0.0702
| 0.3132
| 1,272.1972
| 0.201649
| -425.416363
| -425.405169
| -425.404225
| -425.451843
| 41.998
|
CC(O)C1(C)CC1(C)O
|
CC(O)C1(C)CC1(C)O
| true
|
CC(C)C1(C)CC1(C)C
|
C1CC1
| 130.187
| 35.0286
| 0.5282
| 2
| 2
|
11,126
| 6.6141
| 0.96348
| 0.91721
| 2.8786
| 69.88
| -0.2487
| -0.021
| 0.2276
| 1,264.8314
| 0.151926
| -384.926844
| -384.918218
| -384.917274
| -384.960796
| 30.289
|
COC1CC(C1)C=O
|
COC1CC(C=O)C1
| false
|
CCC1CC(CC)C1
|
C1CCC1
| 114.144
| 29.585
| 0.6103
| 2
| 0
|
68,022
| 2.62004
| 1.72912
| 1.32614
| 1.41
| 85.75
| -0.2253
| 0.093
| 0.3184
| 1,072.4611
| 0.195032
| -367.171923
| -367.163829
| -367.162884
| -367.203646
| 33.839
|
CC12CC(C)(C1)N1CC21
|
CC12CC(C)(C1)N1CC12
| false
|
CC12CC(C)(C1)C1CC12
|
C1C2CC1N1CC21
| 123.199
| 36.24
| 1.243
| 1
| 0
|
26,107
| 3.10283
| 1.25173
| 1.11249
| 4.2254
| 83.34
| -0.2172
| 0.0376
| 0.2548
| 1,199.8158
| 0.183041
| -383.317464
| -383.308379
| -383.307435
| -383.351191
| 35.044
|
CC(C)(C)N1C=CN=C1
|
CC(C)(C)n1ccnc1
| false
|
CC(C)(C)C1CCCC1
|
c1c[nH]cn1
| 124.187
| 37.223
| 1.6381
| 2
| 0
|
22,870
| 3.13444
| 1.28172
| 0.94147
| 2.4072
| 66.53
| -0.2653
| -0.0237
| 0.2416
| 1,167.9164
| 0.111896
| -491.044266
| -491.035874
| -491.03493
| -491.077835
| 30.683
|
ON=C1COC(=N)C1O
|
N=C1OCC(=NO)C1O
| false
|
CCC1CCC(C)C1C
|
N=C1COC(=N)C1
| 130.103
| 28.907
| -0.81503
| 5
| 3
|
17,792
| 5.83687
| 1.0677
| 1.05777
| 0.7585
| 72.26
| -0.2267
| 0.0814
| 0.3081
| 1,172.5928
| 0.166623
| -364.969603
| -364.961828
| -364.960884
| -365.002434
| 29.067
|
OCCC1C2CN1C2
|
OCCC1C2CN1C2
| true
|
CCCC1C2CC1C2
|
C1C2CN1C2
| 113.16
| 30.5538
| -0.3172
| 2
| 1
|
81,631
| 4.17567
| 0.93593
| 0.85096
| 2.7493
| 75.67
| -0.2563
| 0.0227
| 0.279
| 1,366.3523
| 0.147629
| -439.021905
| -439.013553
| -439.012609
| -439.055843
| 31.198
|
OC1C2CC1C2OC=N
|
N=COC1C2CC1C2O
| false
|
CCCC1C2CC1C2C
|
C1C2CC1C2
| 127.143
| 31.2605
| -0.01073
| 3
| 2
|
61,736
| 2.83276
| 0.71082
| 0.58588
| 2.2942
| 75.06
| -0.281
| -0.078
| 0.203
| 1,778.2267
| 0.108483
| -457.756833
| -457.746806
| -457.745861
| -457.794303
| 32.515
|
CC(OC=O)C#CC=O
|
CC(C#CC=O)OC=O
| false
|
CCCCC(C)CCC
| 126.111
| 30.451
| -0.2498
| 3
| 0
|
|
122,440
| 4.32074
| 0.5855
| 0.56244
| 1.2722
| 90.77
| -0.245
| 0.0792
| 0.3242
| 2,109.2033
| 0.22632
| -389.489319
| -389.478072
| -389.477128
| -389.526171
| 41.404
|
CCCCC1CC1(C)O
|
CCCCC1CC1(C)O
| true
|
CCCCC1CC1(C)C
|
C1CC1
| 128.215
| 38.2558
| 1.9475
| 1
| 1
|
48,680
| 3.53284
| 1.2587
| 1.08101
| 2.2867
| 69.8
| -0.2612
| -0.0417
| 0.2195
| 1,100.4949
| 0.123967
| -437.904461
| -437.896626
| -437.895681
| -437.937425
| 28.978
|
O=CC12CN1C(=O)CC2
|
O=CC12CCC(=O)N1C2
| false
|
CCC12CCC(C)C1C2
|
O=C1CCC2CN12
| 125.127
| 29.742
| -0.4399
| 2
| 0
|
127,859
| 3.86918
| 1.13217
| 0.88071
| 2.993
| 80.7
| -0.1964
| -0.0326
| 0.1638
| 1,265.674
| 0.125041
| -434.069223
| -434.060829
| -434.059885
| -434.102294
| 31.133
|
CN=C1C=NNC(O)=C1
|
CN=c1cn[nH]c(O)c1
| false
|
CCC1CCCC(C)C1
|
N=c1cc[nH]nc1
| 125.131
| 31.7395
| -0.3542
| 3
| 2
|
62,302
| 3.4181
| 1.46613
| 1.18114
| 3.293
| 72.18
| -0.2527
| 0.0226
| 0.2753
| 1,024.0291
| 0.123521
| -400.665673
| -400.65825
| -400.657306
| -400.697424
| 28.842
|
CC1(C#N)C2C3OC2C13
|
CC1(C#N)C2C3OC2C31
| false
|
CCC1(C)C2C3CC2C31
|
C1C2C3OC2C13
| 121.139
| 29.361
| 0.54328
| 2
| 0
|
11,319
| 4.26188
| 1.52621
| 1.20129
| 2.8616
| 76.03
| -0.2309
| -0.0243
| 0.2066
| 1,027.2765
| 0.141866
| -363.890163
| -363.882064
| -363.88112
| -363.923309
| 29.077
|
CN=C1OC(C)C=C1
|
CN=C1C=CC(C)O1
| false
|
CCC1CCC(C)C1
|
N=C1C=CCO1
| 111.144
| 33.046
| 0.9896
| 2
| 0
|
108,389
| 2.3738
| 1.43643
| 1.10358
| 5.3027
| 73.81
| -0.2408
| 0.0284
| 0.2693
| 1,138.4957
| 0.135563
| -417.956614
| -417.947951
| -417.947007
| -417.990351
| 31.545
|
CNC12COC1C2C#N
|
CNC12COC1C2C#N
| true
|
CCC1C2CCC12CC
|
C1OC2CC12
| 124.143
| 30.6337
| -0.50322
| 3
| 1
|
23,529
| 2.39749
| 1.54418
| 1.2311
| 0.1945
| 79.75
| -0.2224
| 0.0205
| 0.2429
| 1,097.6663
| 0.159993
| -419.125677
| -419.117452
| -419.116508
| -419.158175
| 32.168
|
CN1C2CCC1C2=NO
|
CN1C2CCC1C2=NO
| true
|
CCC1C2CCC1C2C
|
N=C1C2CCC1N2
| 126.159
| 33.7945
| 0.293
| 3
| 1
|
41,354
| 2.81783
| 1.8855
| 1.6802
| 1.4475
| 73.79
| -0.2376
| 0.0671
| 0.3046
| 902.2066
| 0.162394
| -422.975647
| -422.969144
| -422.968199
| -423.006089
| 27.871
|
C1CC23COC(CO2)C13
|
C1OC23CCC2C1OC3
| false
|
C1CC23CCC1C2CC3
|
C1OC23CCC2C1OC3
| 126.155
| 31.147
| 0.5642
| 2
| 0
|
123,961
| 3.61072
| 1.71315
| 1.19924
| 5.6224
| 59.56
| -0.2637
| -0.0367
| 0.227
| 933.7302
| 0.09141
| -489.826844
| -489.82064
| -489.819695
| -489.857564
| 23.938
|
C1COC2=NON=C2O1
|
C1COc2nonc2O1
| false
|
C1CCC2CCCC2C1
|
C1COc2nonc2O1
| 128.087
| 25.288
| -0.1592
| 5
| 0
|
28,435
| 3.08784
| 1.31167
| 0.92676
| 1.1855
| 85.16
| -0.1906
| 0.0177
| 0.2083
| 1,241.4618
| 0.148678
| -402.02561
| -402.016993
| -402.016049
| -402.058202
| 33.782
|
CC1=CC=C(N)C=C1O
|
Cc1ccc(N)cc1O
| false
|
CC1CCC(C)C(C)C1
|
c1ccccc1
| 123.155
| 37.2562
| 1.28282
| 2
| 2
|
20,412
| 4.69941
| 2.06778
| 1.48764
| 4.538
| 62.35
| -0.2877
| -0.0418
| 0.2459
| 798.0189
| 0.109816
| -378.693321
| -378.68745
| -378.686506
| -378.723329
| 22.691
|
C1CC2=NON=C2C1
|
C1Cc2nonc2C1
| false
|
C1CC2CCCC2C1
|
C1Cc2nonc2C1
| 110.116
| 26.323
| 0.5583
| 3
| 0
|
1,797
| 4.13941
| 2.02691
| 1.71328
| 1.5296
| 53.63
| -0.2381
| 0.0649
| 0.303
| 762.3898
| 0.123072
| -382.756724
| -382.748887
| -382.747943
| -382.788277
| 28.819
|
OCC1(O)CC1O
|
OCC1(O)CC1O
| true
|
CCC1(C)CC1C
|
C1CC1
| 104.105
| 22.6594
| -1.5256
| 3
| 3
|
48,099
| 3.36152
| 1.11907
| 0.8486
| 0.3757
| 65.54
| -0.2581
| -0.0853
| 0.1727
| 1,243.3524
| 0.098456
| -473.846916
| -473.838429
| -473.837485
| -473.881237
| 29.141
|
O=CC(=O)N1CC(=O)C1
|
O=CC(=O)N1CC(=O)C1
| true
|
CCC(C)C1CC(C)C1
|
O=C1CNC1
| 127.099
| 27.651
| -1.4034
| 3
| 0
|
96,341
| 2.11594
| 1.63938
| 1.3377
| 1.7693
| 80.65
| -0.244
| 0.0736
| 0.3175
| 1,122.1233
| 0.206191
| -425.444546
| -425.435269
| -425.434325
| -425.477585
| 37.167
|
CC1(C)OCCCC1O
|
CC1(C)OCCCC1O
| true
|
CC1CCCCC1(C)C
|
C1CCOCC1
| 130.187
| 35.2718
| 0.9363
| 2
| 1
|
20,901
| 5.14241
| 1.41143
| 1.18819
| 3.0094
| 63.13
| -0.231
| 0.0134
| 0.2444
| 999.4277
| 0.120759
| -396.014922
| -396.007548
| -396.006604
| -396.047042
| 26.691
|
CCN1C=NC(O)=N1
|
CCn1cnc(O)n1
| false
|
CCC1CCC(C)C1
|
c1nc[nH]n1
| 113.12
| 27.3608
| 0.0036
| 4
| 1
|
19,442
| 3.05629
| 2.12125
| 1.57192
| 1.7139
| 71.96
| -0.2543
| 0.0707
| 0.3249
| 875.7252
| 0.15361
| -347.757331
| -347.749996
| -347.749052
| -347.788914
| 28.578
|
C1CC11CCC11CO1
|
C1CC12CCC21CO1
| false
|
C1CC12CCC21CC1
|
C1CC12CCC21CO1
| 110.156
| 29.584
| 1.3294
| 1
| 0
|
24,023
| 4.27199
| 1.2193
| 1.03474
| 4.14
| 73.17
| -0.2403
| 0.005
| 0.2452
| 1,093.6926
| 0.103994
| -395.736288
| -395.729338
| -395.728394
| -395.768269
| 25.507
|
N#CC1CN2C=NC=C12
|
N#CC1Cn2cncc21
| false
|
CCC1CC2CCCC12
|
c1ncn2c1CC2
| 119.127
| 30.581
| 0.50388
| 3
| 0
|
13,897
| 2.59333
| 1.60629
| 1.20691
| 1.4519
| 78.27
| -0.2519
| 0.0739
| 0.3258
| 1,119.3417
| 0.198084
| -350.197442
| -350.187308
| -350.186364
| -350.23221
| 36.878
|
CC(O)C1C(C)C1C
|
CC(O)C1C(C)C1C
| true
|
CC(C)C1C(C)C1C
|
C1CC1
| 114.188
| 33.4988
| 1.2692
| 1
| 1
|
112,141
| 2.89208
| 1.2966
| 1.02279
| 4.9602
| 67.89
| -0.2579
| -0.0685
| 0.1894
| 1,167.5797
| 0.123439
| -475.04627
| -475.037819
| -475.036875
| -475.080195
| 30.31
|
COC1CC(=O)C(=N)O1
|
COC1CC(=O)C(=N)O1
| true
|
CCC1CC(C)C(C)C1
|
N=C1OCCC1=O
| 129.115
| 29.2327
| -0.07443
| 4
| 1
|
68,223
| 3.02783
| 1.67249
| 1.40674
| 1.2259
| 81.29
| -0.2282
| 0.0823
| 0.3105
| 1,015.2619
| 0.184065
| -387.067758
| -387.060285
| -387.059341
| -387.098951
| 31.767
|
CC12CC(C1)C1CC1O2
|
CC12CC(C1)C1CC1O2
| true
|
CC12CC3CC3C(C1)C2
|
C1C2CC1C1CC1O2
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
49,528
| 4.56681
| 1.0547
| 0.95552
| 2.6575
| 71.08
| -0.2385
| -0.0264
| 0.2122
| 1,199.3638
| 0.123845
| -437.783548
| -437.776036
| -437.775092
| -437.815873
| 28.44
|
O=CC1C2NC1C21CO1
|
O=CC1C2NC1C21CO1
| true
|
CCC1C2CC1C21CC1
|
C1C2NC1C21CO1
| 125.127
| 28.9487
| -1.0755
| 3
| 1
|
125,176
| 3.19089
| 1.51906
| 1.05607
| 2.4645
| 79.53
| -0.1866
| 0.0327
| 0.2193
| 1,125.9898
| 0.151078
| -398.153967
| -398.145885
| -398.144941
| -398.186884
| 30.346
|
CC1=C2CCNC2=NN1
|
Cc1[nH]nc2c1CCN2
| false
|
CC1CCC2CCCC12
|
c1[nH]nc2c1CCN2
| 123.159
| 35.5184
| 0.68612
| 2
| 2
|
133,464
| 3.55233
| 1.21302
| 1.07362
| 5.5238
| 52.56
| -0.2513
| 0.0094
| 0.2606
| 1,048.1532
| 0.076235
| -563.212078
| -563.204959
| -563.204015
| -563.244757
| 25.847
|
FC(F)(F)C1=CNC=N1
|
FC(F)(F)c1c[nH]cn1
| false
|
CC(C)(C)C1CCCC1
|
c1c[nH]cn1
| 136.076
| 23.5897
| 1.4285
| 1
| 1
|
19,928
| 3.76155
| 2.32206
| 1.94852
| 1.6186
| 66.1
| -0.2279
| 0.0766
| 0.3044
| 745.4048
| 0.145352
| -363.818855
| -363.812885
| -363.811941
| -363.84869
| 24.361
|
C1C2C3COC3CN12
|
C1OC2CN3CC3C12
| false
|
C1CC2C1CC1CC12
|
C1OC2CN3CC3C12
| 111.144
| 28.591
| -0.3008
| 2
| 0
|
127,089
| 3.97991
| 1.04233
| 0.84418
| 3.4492
| 84.44
| -0.1875
| 0.0495
| 0.237
| 1,403.1012
| 0.171052
| -399.34639
| -399.336518
| -399.335574
| -399.38151
| 35.348
|
CN(C)C1=CC(C)=NN1
|
Cc1cc(N(C)C)[nH]n1
| false
|
CC1CCC(C(C)C)C1
|
c1cn[nH]c1
| 125.175
| 37.6517
| 0.78412
| 2
| 1
|
125,886
| 3.62619
| 1.23509
| 1.08805
| 3.2778
| 76.53
| -0.2577
| 0.0081
| 0.2658
| 1,151.034
| 0.149954
| -398.140922
| -398.132963
| -398.132019
| -398.174161
| 29.461
|
CC1CC1N1C=NC=N1
|
CC1CC1n1cncn1
| false
|
CC1CC1C1CCCC1
|
c1ncn(C2CC2)n1
| 123.159
| 32.84
| 0.859
| 3
| 0
|
63,865
| 2.24609
| 1.6343
| 1.28443
| 3.8676
| 77.18
| -0.2704
| 0.0142
| 0.2846
| 1,059.7456
| 0.146668
| -401.942152
| -401.933487
| -401.932543
| -401.974995
| 33.399
|
CC1(O)CC2CC12C#N
|
CC1(O)CC2CC21C#N
| false
|
CCC12CC1CC2(C)C
|
C1CC2CC12
| 123.155
| 31.3938
| 0.67098
| 2
| 1
|
65,063
| 2.19423
| 1.73826
| 1.14335
| 1.6968
| 77.92
| -0.238
| 0.0352
| 0.2732
| 1,095.3801
| 0.145639
| -401.86317
| -401.854239
| -401.853294
| -401.896493
| 34.807
|
OC1(CC1)C1(CN1)C#C
|
C#CC1(C2(O)CC2)CN1
| false
|
CCC1(C2(C)CC2)CC1
|
C1CC1C1CN1
| 123.155
| 33.7505
| -0.5135
| 2
| 2
|
14,932
| 4.51292
| 1.48874
| 1.16447
| 3.6583
| 69.71
| -0.2504
| -0.0568
| 0.1936
| 993.1445
| 0.131352
| -383.76104
| -383.753876
| -383.752932
| -383.792604
| 26.529
|
O=CC1=CCCOC1
|
O=CC1=CCCOC1
| true
|
CCC1CCCCC1
|
C1=CCOCC1
| 112.128
| 29.583
| 0.532
| 2
| 0
|
70,191
| 3.47958
| 1.33241
| 1.12885
| 3.6981
| 72.65
| -0.2308
| 0.0222
| 0.253
| 1,106.6997
| 0.148117
| -439.10316
| -439.095053
| -439.094108
| -439.135557
| 31.641
|
CC12CC1NC(=O)CO2
|
CC12CC1NC(=O)CO2
| true
|
CC1CCC2(C)CC2C1
|
O=C1COC2CC2N1
| 127.143
| 30.9047
| -0.3362
| 2
| 1
|
62,517
| 1.65695
| 1.55841
| 1.02009
| 3.1644
| 84.48
| -0.2421
| -0.0238
| 0.2183
| 1,260.8961
| 0.1555
| -385.863026
| -385.853065
| -385.852121
| -385.897559
| 36.765
|
CC1(C)C(C=O)C1C#C
|
C#CC1C(C=O)C1(C)C
| false
|
CCC1C(CC)C1(C)C
|
C1CC1
| 122.167
| 35.658
| 1.0907
| 1
| 0
|
21,278
| 4.67485
| 1.53255
| 1.1712
| 1.9955
| 68.54
| -0.2084
| 0.0311
| 0.2394
| 1,010.7672
| 0.131276
| -379.935454
| -379.927467
| -379.926523
| -379.968443
| 28.002
|
COC1=NN(C)C=C1
|
COc1ccn(C)n1
| false
|
CCC1CCC(C)C1
|
c1cn[nH]c1
| 112.132
| 29.76
| 0.4287
| 3
| 0
|
606
| 6.3441
| 3.06012
| 2.36016
| 1.2269
| 52.51
| -0.2506
| 0.0359
| 0.2864
| 545.6297
| 0.094612
| -269.177232
| -269.17084
| -269.169895
| -269.206904
| 23.083
|
OC1CC1C#C
|
C#CC1CC1O
| false
|
CCC1CC1C
|
C1CC1
| 82.102
| 22.9468
| 0.0004
| 1
| 1
|
88,387
| 2.12712
| 1.40822
| 1.25414
| 2.1429
| 75.83
| -0.2383
| 0.0107
| 0.249
| 1,137.5636
| 0.156832
| -419.179081
| -419.169209
| -419.168265
| -419.213348
| 36.399
|
CN1CC1C(C)(O)C#N
|
CN1CC1C(C)(O)C#N
| true
|
CCC(C)(C)C1CC1C
|
C1CN1
| 126.159
| 32.6548
| -0.42502
| 3
| 1
|
83,505
| 3.06992
| 1.54527
| 1.50164
| 3.2734
| 59.9
| -0.2593
| -0.0096
| 0.2497
| 914.5847
| 0.114527
| -494.925155
| -494.918416
| -494.917472
| -494.956176
| 26.671
|
OC1C2COC1C(=O)O2
|
O=C1OC2COC1C2O
| false
|
CC1CC2CCC1C2C
|
O=C1OC2COC1C2
| 130.099
| 25.6268
| -1.3285
| 4
| 1
|
41,109
| 3.04613
| 1.97775
| 1.79935
| 1.7484
| 75.22
| -0.2277
| -0.0135
| 0.2142
| 839.883
| 0.138197
| -384.607545
| -384.601489
| -384.600545
| -384.637397
| 26.627
|
C1OC2C3C=CC12C=C3
|
C1=CC23C=CC1C2OC3
| false
|
C1CC23CCC1C2CC3
|
C1=CC23C=CC1C2OC3
| 120.151
| 33.943
| 1.1274
| 1
| 0
|
31,840
| 5.01278
| 0.9941
| 0.83633
| 2.809
| 82.06
| -0.1863
| -0.0127
| 0.1737
| 1,340.942
| 0.137484
| -418.065944
| -418.057571
| -418.056627
| -418.098832
| 31.595
|
CNC1=NC=C(O)C=C1
|
CNc1ccc(O)cn1
| false
|
CCC1CCC(C)CC1
|
c1ccncc1
| 124.143
| 35.4485
| 0.8289
| 3
| 2
|
125,762
| 2.02452
| 1.88345
| 0.98231
| 3.0174
| 77.78
| -0.2095
| 0.0063
| 0.2158
| 1,141.7916
| 0.111273
| -416.789253
| -416.780454
| -416.77951
| -416.822477
| 32.656
|
CC1=NOC(N)=C1C#C
|
C#Cc1c(C)noc1N
| false
|
CCC1C(C)CCC1C
|
c1cnoc1
| 122.127
| 33.5874
| 0.54652
| 3
| 1
|
123,712
| 4.18251
| 1.65818
| 1.29542
| 5.1616
| 63.14
| -0.2653
| -0.0428
| 0.2225
| 897.1687
| 0.091098
| -452.671718
| -452.665878
| -452.664934
| -452.701876
| 23.551
|
C1C2OC3=NON=C3C12
|
C1C2Oc3nonc3C12
| false
|
C1CC2CC3CC3C2C1
|
C1C2Oc3nonc3C12
| 124.099
| 26.072
| 0.3179
| 4
| 0
|
49,539
| 2.94651
| 1.20723
| 0.94244
| 2.603
| 72.65
| -0.2432
| -0.035
| 0.2082
| 1,198.3237
| 0.110187
| -420.519257
| -420.511351
| -420.510406
| -420.552088
| 29.576
|
O=CC1C2OC1C2C#C
|
C#CC1C2OC1C2C=O
| false
|
CCC1C2CC1C2CC
|
C1C2CC1O2
| 122.123
| 30.538
| -0.1681
| 2
| 0
|
2,189
| 3.83395
| 2.55504
| 1.75926
| 2.7873
| 61.81
| -0.2579
| 0.0309
| 0.2888
| 750.7001
| 0.136421
| -325.788368
| -325.781013
| -325.780069
| -325.819646
| 26.797
|
CC1OC(=N)C1C
|
CC1OC(=N)C1C
| true
|
CC1CC(C)C1C
|
N=C1CCO1
| 99.133
| 27.4377
| 1.01847
| 2
| 1
|
71,628
| 2.69695
| 1.62585
| 1.52625
| 2.6226
| 78.69
| -0.227
| 0.081
| 0.308
| 998.9876
| 0.17281
| -403.07941
| -403.071758
| -403.070814
| -403.111398
| 30.211
|
CC12CN3C1COCC23
|
CC12CN3C1COCC32
| false
|
CC12CC3C1CCCC32
|
C1OCC2C3CN2C13
| 125.171
| 33.208
| 0.0893
| 2
| 0
|
106,115
| 3.03666
| 1.33012
| 1.14532
| 1.931
| 79.29
| -0.2108
| 0.0806
| 0.2915
| 1,153.577
| 0.171156
| -403.069543
| -403.061077
| -403.060133
| -403.102608
| 32.611
|
CN1C2C3CC1C23CO
|
CN1C2CC3C1C32CO
| false
|
CCC12C3CC1C2C3C
|
C1C2NC3C1C23
| 125.171
| 32.9648
| -0.3188
| 2
| 1
|
84,707
| 3.02896
| 1.59685
| 1.13405
| 0.2873
| 75.1
| -0.2394
| 0.0003
| 0.2397
| 1,050.3861
| 0.137417
| -421.819409
| -421.812085
| -421.811141
| -421.851143
| 28.78
|
OC1C=CC2OCC=C12
|
OC1C=CC2OCC=C12
| true
|
CC1CCC2CCCC12
|
C1=CC2OCC=C2C1
| 124.139
| 32.9698
| 0.2423
| 2
| 1
|
52,592
| 1.90039
| 1.28242
| 0.85353
| 5.0958
| 81.45
| -0.2577
| 0.0044
| 0.2621
| 1,379.4029
| 0.134025
| -380.816346
| -380.806549
| -380.805605
| -380.854416
| 33.465
|
CC#CC(C#N)N1CC1
|
CC#CC(C#N)N1CC1
| true
|
CCCC(CC)C1CC1
|
C1CN1
| 120.155
| 34.424
| 0.21748
| 2
| 0
|
117,215
| 3.99997
| 0.72825
| 0.69917
| 2.387
| 77.37
| -0.2405
| -0.0175
| 0.223
| 1,681.3242
| 0.16882
| -440.270846
| -440.260615
| -440.259671
| -440.30712
| 36.182
|
CC1NC1C(=O)CCO
|
CC1NC1C(=O)CCO
| true
|
CCCC(C)C1CC1C
|
C1CN1
| 129.159
| 33.0955
| -0.7018
| 3
| 2
|
101,500
| 3.39019
| 0.7483
| 0.68587
| 3.2729
| 73.05
| -0.27
| -0.0315
| 0.2385
| 1,646.4543
| 0.144806
| -476.236803
| -476.226702
| -476.225758
| -476.273071
| 34.875
|
CC(CO)N=COC=O
|
CC(CO)N=COC=O
| true
|
CCCCCC(C)CC
| 131.131
| 32.1888
| -0.4315
| 4
| 1
|
|
119,349
| 3.85667
| 0.99082
| 0.95375
| 1.5466
| 78.6
| -0.2247
| 0.0776
| 0.3024
| 1,313.826
| 0.171866
| -403.065578
| -403.057246
| -403.056302
| -403.09907
| 31.808
|
OCCC12C3CN1CC23
|
OCCC12C3CN1CC32
| false
|
CCCC12C3CC1C2C3
|
C1C2C3CN1C23
| 125.171
| 32.9868
| -0.3172
| 2
| 1
|
72,340
| 2.39639
| 2.26504
| 1.65064
| 2.92
| 66.79
| -0.2507
| 0.02
| 0.2707
| 864.589
| 0.124755
| -437.856527
| -437.849615
| -437.848671
| -437.887501
| 27.449
|
CC12OC=NC1C1OC21
|
CC12OC=NC1C1OC12
| false
|
CC12CCCC1C1CC12
|
C1=NC2C(O1)C1OC21
| 125.127
| 30.431
| -0.0468
| 3
| 0
|
82,047
| 2.70252
| 1.4623
| 1.25016
| 1.7635
| 81.72
| -0.2478
| 0.0881
| 0.3359
| 1,116.785
| 0.182246
| -387.043146
| -387.034771
| -387.033827
| -387.075935
| 32.849
|
CC1C2OC2C11CCC1
|
CC1C2OC2C12CCC2
| false
|
CC1C2CC2C12CCC2
|
C1CC2(C1)CC1OC12
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
12,299
| 3.00241
| 2.28402
| 1.35908
| 5.0918
| 63.55
| -0.2544
| -0.0639
| 0.1905
| 870.1483
| 0.119911
| -399.82559
| -399.818499
| -399.817555
| -399.857764
| 26.074
|
N=C1OCCCC1=O
|
N=C1OCCCC1=O
| true
|
CC1CCCCC1C
|
N=C1OCCCC1=O
| 113.116
| 27.9197
| 0.34317
| 3
| 1
|
13,081
| 3.66988
| 1.46224
| 1.10749
| 4.1226
| 72.98
| -0.2263
| 0.0332
| 0.2595
| 1,068.9707
| 0.153956
| -343.979558
| -343.97123
| -343.970286
| -344.01269
| 29.987
|
CN1CCC1CC#N
|
CN1CCC1CC#N
| true
|
CCCC1CCC1C
|
C1CNC1
| 110.16
| 31.265
| 0.60418
| 2
| 0
|
87,215
| 2.99557
| 0.98239
| 0.90955
| 1.7924
| 82.98
| -0.2374
| 0.0814
| 0.3189
| 1,424.6817
| 0.191866
| -404.304425
| -404.294413
| -404.293468
| -404.339753
| 36.788
|
CC1OC1(C)CN1CC1
|
CC1OC1(C)CN1CC1
| true
|
CC1CC1(C)CC1CC1
|
C1OC1CN1CC1
| 127.187
| 35.392
| 0.4794
| 2
| 0
|
6,682
| 7.87859
| 0.75911
| 0.70768
| 3.4427
| 59.3
| -0.259
| -0.031
| 0.228
| 1,484.4916
| 0.116692
| -436.987359
| -436.978282
| -436.977338
| -437.02313
| 30.072
|
NC(=O)OCCC=O
|
NC(=O)OCCC=O
| true
|
CCCCCC(C)C
| 117.104
| 26.2164
| -0.3293
| 3
| 1
|
|
74,405
| 2.60104
| 1.51646
| 1.27989
| 3.2093
| 78.86
| -0.2309
| 0.0022
| 0.2331
| 1,080.9994
| 0.146766
| -401.935594
| -401.92709
| -401.926146
| -401.968426
| 32.266
|
CC1=CC2(C)NC1C2=O
|
CC1=CC2(C)NC1C2=O
| true
|
CC1CC2(C)CC1C2C
|
O=C1C2C=CC1N2
| 123.155
| 34.0927
| 0.2459
| 2
| 1
|
38,750
| 2.22926
| 2.14594
| 1.71307
| 0.1434
| 86.46
| -0.2711
| 0.0742
| 0.3454
| 962.185
| 0.211706
| -351.18052
| -351.173796
| -351.172852
| -351.211051
| 29.825
|
C1C2CC3CC2C1CC3
|
C1CC2CC3CC1CC23
| false
|
C1CC2CC3CC1CC23
|
C1CC2CC3CC1CC23
| 122.211
| 37.045
| 2.4425
| 0
| 0
|
14,860
| 2.78365
| 1.64112
| 1.10474
| 4.1832
| 73.77
| -0.2395
| 0.0244
| 0.2639
| 1,099.4557
| 0.16542
| -365.081372
| -365.072746
| -365.071802
| -365.115144
| 30.621
|
CCC1CCN1C=O
|
CCC1CCN1C=O
| true
|
CCC1CCC1CC
|
C1CNC1
| 113.16
| 31.466
| 0.6271
| 1
| 0
|
20,503
| 9.58189
| 1.03884
| 0.94275
| 3.0119
| 69.84
| -0.264
| -0.0544
| 0.2096
| 1,168.9816
| 0.083803
| -377.499679
| -377.492398
| -377.491454
| -377.534192
| 24.175
|
CC#CC1=NC=NO1
|
CC#Cc1ncno1
| false
|
CCCC1CCCC1
|
c1ncon1
| 108.1
| 26.85
| 0.441
| 3
| 0
|
71,529
| 2.59736
| 1.57452
| 1.44089
| 3.2319
| 70.62
| -0.2601
| -0.0191
| 0.241
| 968.4238
| 0.111832
| -416.705533
| -416.698018
| -416.697074
| -416.737464
| 28.673
|
CC12NC3C1OC23C#N
|
CC12NC3C1OC32C#N
| false
|
CCC12CC3C1CC32C
|
N1C2C3OC2C13
| 122.127
| 28.5457
| -0.60832
| 3
| 1
|
108,363
| 2.38919
| 1.46169
| 1.13124
| 1.8887
| 78.72
| -0.237
| 0.0739
| 0.3109
| 1,178.199
| 0.181007
| -424.185316
| -424.175864
| -424.174919
| -424.218996
| 36.079
|
CC1(C)C2COC12CO
|
CC1(C)C2COC21CO
| false
|
CCC12CCC1C2(C)C
|
C1OC2CC12
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
122,417
| 4.03062
| 0.62114
| 0.59203
| 1.4784
| 90.63
| -0.2394
| 0.092
| 0.3314
| 2,048.0053
| 0.227689
| -389.494219
| -389.483518
| -389.482574
| -389.531127
| 38.865
|
CCCCC1CC(C)O1
|
CCCCC1CC(C)O1
| true
|
CCCCC1CC(C)C1
|
C1COC1
| 128.215
| 38.477
| 2.354
| 1
| 0
|
84,726
| 2.47241
| 1.68934
| 1.17209
| 0.9481
| 83.24
| -0.2102
| -0.0244
| 0.1859
| 1,080.2462
| 0.160943
| -385.881165
| -385.873258
| -385.872314
| -385.913537
| 31.563
|
OC1C=CC=CC2CC12
|
OC1C=CC=CC2CC12
| true
|
CC1CCCCC2CC12
|
C1=CCC2CC2C=C1
| 122.167
| 35.8838
| 1.1094
| 1
| 1
|
9,791
| 3.15651
| 1.78835
| 1.35197
| 4.8254
| 64.55
| -0.2757
| 0.0213
| 0.2969
| 924.4206
| 0.130267
| -379.906936
| -379.898835
| -379.89789
| -379.939299
| 29.988
|
CC1(CN1)C(O)C#N
|
CC1(C(O)C#N)CN1
| false
|
CCC(C)C1(C)CC1
|
C1CN1
| 112.132
| 28.0275
| -0.76722
| 3
| 2
|
95,063
| 2.86404
| 1.53989
| 1.2368
| 0.7808
| 77.77
| -0.2373
| 0.083
| 0.3203
| 1,092.3323
| 0.184473
| -424.221507
| -424.213685
| -424.212741
| -424.253386
| 31.692
|
CC1CC2CC(CO1)O2
|
CC1CC2CC(CO1)O2
| true
|
CC1CCC2CC(C1)C2
|
C1CC2CC(CO1)O2
| 128.171
| 33.309
| 0.9527
| 2
| 0
|
24,654
| 4.31548
| 1.1121
| 0.94379
| 1.589
| 87.03
| -0.2293
| 0.0025
| 0.2318
| 1,248.1152
| 0.151255
| -364.853058
| -364.845748
| -364.844803
| -364.885259
| 28.724
|
C1NC1C1=CC=CC=C1
|
c1ccc(C2CN2)cc1
| false
|
C1CCC(C2CC2)CC1
|
c1ccc(C2CN2)cc1
| 119.167
| 37.1857
| 1.3309
| 1
| 1
|
95,325
| 2.6475
| 1.74316
| 1.51558
| 1.5086
| 69.07
| -0.2366
| 0.0694
| 0.306
| 950.8169
| 0.162285
| -460.16343
| -460.156176
| -460.155232
| -460.19477
| 29.613
|
OC1COC2COC1C2
|
OC1COC2COC1C2
| true
|
CC1CCC2CCC1C2
|
C1CC2CC(CO2)O1
| 130.143
| 30.1038
| -0.465
| 3
| 1
|
61,893
| 3.39189
| 0.75199
| 0.65633
| 2.6302
| 78.92
| -0.2592
| -0.0315
| 0.2277
| 1,687.9603
| 0.155073
| -423.016744
| -423.00622
| -423.005276
| -423.053229
| 37.322
|
CC(=O)C(O)CCC#C
|
C#CCCC(O)C(C)=O
| false
|
CCCCC(C)C(C)C
| 126.155
| 34.7548
| 0.3497
| 2
| 1
|
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