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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
45,909
| 2.84418
| 1.47455
| 1.0346
| 3.2925
| 64.53
| -0.2584
| -0.107
| 0.1514
| 1,078.1374
| 0.100229
| -473.850747
| -473.842947
| -473.842003
| -473.883859
| 28.276
|
N=C1CC(=O)C(=O)CO1
|
N=C1CC(=O)C(=O)CO1
| true
|
CC1CCC(C)C(C)C1
|
N=C1CC(=O)C(=O)CO1
| 127.099
| 28.3097
| -0.47783
| 4
| 1
|
41,072
| 4.0989
| 1.88298
| 1.68691
| 1.2727
| 70.23
| -0.2209
| 0.0599
| 0.2808
| 814.9634
| 0.126311
| -400.594974
| -400.589337
| -400.588393
| -400.624589
| 24.516
|
C1OC23C4C5C2C(C13)N45
|
C1OC23C1C1C2C2C3N12
| false
|
C1CC23C1C1C4C(C42)C13
|
C1OC23C1C1C2C2C3N12
| 121.139
| 28.866
| -0.55
| 2
| 0
|
18,009
| 5.36188
| 1.51117
| 1.35463
| 2.4807
| 64.42
| -0.2518
| 0.0057
| 0.2575
| 926.3052
| 0.11877
| -399.755953
| -399.748763
| -399.747819
| -399.787862
| 25.682
|
CN=C1OC2COC12
|
CN=C1OC2COC12
| true
|
CCC1CC2CCC12
|
N=C1OC2COC12
| 113.116
| 27.972
| -0.1877
| 3
| 0
|
78,032
| 2.39726
| 1.43496
| 1.26866
| 1.9923
| 77.81
| -0.2339
| 0.0635
| 0.2975
| 1,128.9366
| 0.182349
| -424.221017
| -424.211879
| -424.210935
| -424.254067
| 35.786
|
CC1CCC2(O)C(O)C12
|
CC1CCC2(O)C(O)C12
| true
|
CC1CCC2(C)C(C)C12
|
C1CC2CC2C1
| 128.171
| 32.8446
| 0.1381
| 2
| 2
|
108,056
| 2.6045
| 1.5299
| 1.12652
| 1.4022
| 83.14
| -0.2343
| 0.0763
| 0.3106
| 1,149.778
| 0.18237
| -387.039366
| -387.030636
| -387.029692
| -387.072494
| 33.989
|
CC12CC3CC1(CO)C23
|
CC12CC3CC1(CO)C32
| false
|
CCC12CC3CC1(C)C32
|
C1C2CC3C1C23
| 124.183
| 33.8398
| 1.0248
| 1
| 1
|
102,634
| 1.88815
| 1.12155
| 0.75212
| 9.9717
| 75.66
| -0.1932
| -0.0092
| 0.1841
| 1,490.8949
| 0.167052
| -477.364061
| -477.353667
| -477.352723
| -477.400511
| 36.746
|
[NH3+]CC(CO)CC([O-])=O
|
[NH3+]CC(CO)CC(=O)[O-]
| false
|
CCC(CC)CC(C)C
| 133.147
| 27.9549
| -3.0232
| 3
| 2
|
|
13,932
| 3.17628
| 1.72379
| 1.42704
| 0.1045
| 81.79
| -0.2644
| 0.0865
| 0.3509
| 1,006.6512
| 0.201057
| -313.056163
| -313.048012
| -313.047067
| -313.088395
| 31.968
|
CC1CCC11CCC1
|
CC1CCC12CCC2
| false
|
CC1CCC12CCC2
|
C1CC2(C1)CCC2
| 110.2
| 34.682
| 2.5866
| 0
| 0
|
501
| 15.05755
| 1.57467
| 1.51807
| 2.1434
| 45.71
| -0.2626
| -0.0461
| 0.2165
| 741.954
| 0.082446
| -322.42132
| -322.414586
| -322.413642
| -322.453432
| 21.086
|
N=COCC=O
|
N=COCC=O
| true
|
CCCCCC
| 87.078
| 20.7997
| -0.19103
| 3
| 1
|
|
71,510
| 3.18705
| 1.56598
| 1.41473
| 2.5552
| 64.44
| -0.2519
| -0.0111
| 0.2408
| 938.3761
| 0.112274
| -457.737894
| -457.730996
| -457.730052
| -457.769115
| 27.103
|
CC12OC3C1OC(=O)C23
|
CC12OC3C1OC(=O)C32
| false
|
CC1CC2C3CC2(C)C13
|
O=C1OC2C3OC2C13
| 126.111
| 26.648
| -0.3009
| 3
| 0
|
32,474
| 5.01562
| 0.90828
| 0.79792
| 4.115
| 79.03
| -0.1784
| 0.0452
| 0.2235
| 1,456.0237
| 0.147377
| -435.270481
| -435.260892
| -435.259948
| -435.305624
| 33.851
|
CNC1=COC(N1)=NC
|
CN=c1[nH]c(NC)co1
| false
|
CCC1CCC(CC)C1
|
N=c1[nH]cco1
| 127.147
| 34.0924
| 0.1799
| 3
| 2
|
43,781
| 4.0017
| 1.2147
| 1.09377
| 2.322
| 73.62
| -0.2567
| -0.0272
| 0.2296
| 1,087.1368
| 0.125978
| -400.773797
| -400.766613
| -400.765669
| -400.805463
| 28.152
|
O=C1CC2(CC1C2)C#N
|
N#CC12CC(=O)C(C1)C2
| false
|
CCC12CC(C)C(C1)C2
|
O=C1CC2CC1C2
| 121.139
| 30.394
| 0.87918
| 2
| 0
|
33,024
| 4.47839
| 0.84916
| 0.7607
| 1.3416
| 85.58
| -0.2398
| 0.0022
| 0.242
| 1,498.8156
| 0.161264
| -385.95551
| -385.947041
| -385.946097
| -385.989506
| 31.618
|
OCCC1=CC=CC=C1
|
OCCc1ccccc1
| false
|
CCCC1CCCCC1
|
c1ccccc1
| 122.167
| 37.2318
| 1.2214
| 1
| 1
|
35,851
| 3.40388
| 1.17797
| 0.91655
| 2.0378
| 74.12
| -0.2616
| -0.0044
| 0.2572
| 1,216.3044
| 0.137913
| -418.024851
| -418.01673
| -418.015786
| -418.058115
| 29.737
|
N#CC1CCN=COC1
|
N#CC1CCN=COC1
| true
|
CCC1CCCCCC1
|
C1=NCCCCO1
| 124.143
| 33.031
| 0.57478
| 3
| 0
|
54,514
| 3.40864
| 1.40838
| 1.13187
| 2.5486
| 69.84
| -0.2469
| -0.0086
| 0.2383
| 1,064.9108
| 0.124788
| -437.910824
| -437.903104
| -437.90216
| -437.94305
| 29.952
|
NC(=O)C12OC1CC=C2
|
NC(=O)C12C=CCC1O2
| false
|
CC(C)C12CCCC1C2
|
C1=CC2OC2C1
| 125.127
| 30.5554
| -0.4308
| 2
| 1
|
31,545
| 3.33251
| 1.13073
| 0.86333
| 2.7867
| 70.28
| -0.1663
| 0.0466
| 0.2129
| 1,293.8965
| 0.122665
| -475.025641
| -475.016096
| -475.015152
| -475.060408
| 33.745
|
CNC1=CC(O)=C(O)O1
|
CNc1cc(O)c(O)o1
| false
|
CCC1CC(C)C(C)C1
|
c1ccoc1
| 129.115
| 31.5843
| 0.7325
| 4
| 3
|
106,463
| 3.07722
| 1.34439
| 1.16825
| 0.2624
| 89.56
| -0.2294
| 0.0246
| 0.2539
| 1,181.6083
| 0.207766
| -351.162207
| -351.153928
| -351.152983
| -351.194649
| 33.933
|
CCC12CC(C1)C=CC2
|
CCC12CC=CC(C1)C2
| false
|
CCC12CCCC(C1)C2
|
C1=CC2CC(C1)C2
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
42,201
| 3.24267
| 1.32513
| 1.03812
| 5.3895
| 72.49
| -0.2822
| -0.0834
| 0.1987
| 1,114.7429
| 0.112653
| -416.78502
| -416.777057
| -416.776113
| -416.818155
| 28.918
|
O=C(C#N)C12CCC1N2
|
N#CC(=O)C12CCC1N2
| false
|
CCC(C)C12CCC1C2
|
C1CC2NC12
| 122.127
| 29.5087
| -0.41652
| 3
| 1
|
115,296
| 3.92872
| 0.96834
| 0.81012
| 2.4973
| 81.61
| -0.2399
| 0.0222
| 0.2621
| 1,445.4253
| 0.18273
| -424.238264
| -424.229084
| -424.22814
| -424.272089
| 34.747
|
CC1=CCC(CO)OC1
|
CC1=CCC(CO)OC1
| true
|
CCC1CCC(C)CC1
|
C1=CCOCC1
| 128.171
| 35.1998
| 0.7139
| 2
| 1
|
38,391
| 4.38945
| 1.2409
| 1.20132
| 3.1955
| 76.02
| -0.2192
| 0.0725
| 0.2917
| 1,075.5377
| 0.148673
| -401.84109
| -401.833986
| -401.833042
| -401.872609
| 28.529
|
C1OC2C1C21CC2NC12
|
C1OC2C1C21CC2NC21
| false
|
C1C2CC3(C12)C1CCC13
|
C1OC2C1C21CC2NC21
| 123.155
| 30.9917
| -0.2545
| 2
| 1
|
109,446
| 2.37176
| 1.35778
| 0.95416
| 1.8501
| 76.09
| -0.2422
| -0.0287
| 0.2135
| 1,258.5162
| 0.156823
| -423.014781
| -423.005724
| -423.00478
| -423.048993
| 33.492
|
CCC1C(=O)CC11CO1
|
CCC1C(=O)CC12CO2
| false
|
CCC1C(C)CC12CC2
|
O=C1CC2(CO2)C1
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
5,639
| 3.11737
| 1.91797
| 1.31391
| 4.115
| 73.83
| -0.21
| 0.0355
| 0.2455
| 969.0236
| 0.155161
| -344.033343
| -344.025221
| -344.024276
| -344.066095
| 29.499
|
CCN1C=NC=C1C
|
CCn1cncc1C
| false
|
CCC1CCCC1C
|
c1c[nH]cn1
| 110.16
| 32.638
| 1.21142
| 2
| 0
|
112,154
| 3.26409
| 1.12542
| 0.89143
| 2.0365
| 77.5
| -0.2458
| -0.029
| 0.2168
| 1,305.1378
| 0.147573
| -439.115752
| -439.106874
| -439.105929
| -439.149573
| 32.723
|
CC1=CC(CO)OC1=N
|
CC1=CC(CO)OC1=N
| true
|
CCC1CC(C)C(C)C1
|
N=C1C=CCO1
| 127.143
| 33.4425
| 0.30107
| 3
| 2
|
125,652
| 3.12472
| 1.53436
| 1.05589
| 2.8651
| 79.03
| -0.19
| 0.0303
| 0.2203
| 1,127.5879
| 0.15127
| -398.144416
| -398.136477
| -398.135533
| -398.176954
| 30.038
|
CC1=NNC2=C1NCC2
|
Cc1n[nH]c2c1NCC2
| false
|
CC1CCC2CCCC12
|
c1n[nH]c2c1NCC2
| 123.159
| 35.5184
| 0.68612
| 2
| 2
|
127,996
| 2.80237
| 1.39438
| 0.93651
| 0.775
| 69.01
| -0.2466
| -0.056
| 0.1905
| 1,171.6095
| 0.100128
| -470.006566
| -469.998225
| -469.997281
| -470.040954
| 28.38
|
CN=C1ON=CN1C=O
|
CN=c1oncn1C=O
| false
|
CCC1CCCC1CC
|
N=c1[nH]cno1
| 127.103
| 28.1285
| -0.9551
| 5
| 0
|
90,538
| 4.52636
| 1.06043
| 0.96721
| 1.558
| 72.74
| -0.2573
| 0.0031
| 0.2604
| 1,198.369
| 0.137706
| -417.976412
| -417.968684
| -417.96774
| -418.008949
| 29.723
|
OC1CC2C(NC12)C#N
|
N#CC1NC2C(O)CC12
| false
|
CCC1CC2C(C)CC12
|
C1CC2NCC12
| 124.143
| 30.4385
| -0.76882
| 3
| 2
|
35,765
| 3.06832
| 1.46822
| 1.30557
| 6.1424
| 74.74
| -0.2293
| 0.0277
| 0.2569
| 1,021.5774
| 0.151858
| -398.104114
| -398.0968
| -398.095856
| -398.135876
| 29.063
|
N#CC1NCC2CC1N2
|
N#CC1NCC2CC1N2
| true
|
CCC1CCC2CC1C2
|
C1NCC2CC1N2
| 123.159
| 32.7324
| -0.78772
| 3
| 2
|
124,761
| 4.26787
| 0.92807
| 0.90569
| 2.2787
| 75.42
| -0.256
| -0.0086
| 0.2474
| 1,375.9621
| 0.146314
| -439.092099
| -439.08284
| -439.081895
| -439.126645
| 33.454
|
CC(O)C1=CC(C)=NO1
|
Cc1cc(C(C)O)on1
| false
|
CC1CCC(C(C)C)C1
|
c1cnoc1
| 127.143
| 31.8738
| 1.03632
| 3
| 1
|
94,159
| 2.24523
| 1.47563
| 1.19682
| 5.4951
| 74.62
| -0.2467
| 0.0246
| 0.2713
| 1,133.3395
| 0.17146
| -440.311513
| -440.302345
| -440.301401
| -440.345046
| 35.128
|
CC1(CCC1[NH3+])C([O-])=O
|
CC1(C(=O)[O-])CCC1[NH3+]
| false
|
CC(C)C1(C)CCC1C
|
C1CCC1
| 129.159
| 29.0241
| -1.8531
| 2
| 1
|
2,689
| 12.40115
| 0.82705
| 0.79067
| 1.1704
| 70.21
| -0.2435
| 0.0616
| 0.305
| 1,445.316
| 0.145821
| -309.687078
| -309.677815
| -309.67687
| -309.72287
| 30.057
|
COCCC#CC
|
CC#CCCOC
| false
|
CCCCCCC
| 98.145
| 29.943
| 1.0462
| 1
| 0
|
|
18,715
| 2.91123
| 2.04888
| 1.39814
| 0.207
| 80.88
| -0.2596
| 0.081
| 0.3406
| 980.1638
| 0.203198
| -313.082339
| -313.074683
| -313.073739
| -313.113787
| 31.029
|
CC1CCCC2CC12
|
CC1CCCC2CC12
| true
|
CC1CCCC2CC12
|
C1CCC2CC2C1
| 110.2
| 34.612
| 2.4425
| 0
| 0
|
47,896
| 2.61633
| 1.45751
| 1.03889
| 3.2716
| 79.57
| -0.2362
| -0.0568
| 0.1794
| 1,163.5588
| 0.160675
| -423.035748
| -423.027535
| -423.026591
| -423.06894
| 31.283
|
O=C1COCCCC=C1
|
O=C1C=CCCCOC1
| false
|
CC1CCCCCCC1
|
O=C1C=CCCCOC1
| 126.155
| 34.2
| 0.9221
| 2
| 0
|
121,346
| 2.52188
| 1.00098
| 0.79816
| 2.6737
| 81.69
| -0.2415
| 0.0788
| 0.3203
| 1,513.5905
| 0.205877
| -425.432405
| -425.422388
| -425.421443
| -425.468088
| 36.722
|
CC1CCOC1CCO
|
CC1CCOC1CCO
| true
|
CCCC1CCCC1C
|
C1CCOC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
83,109
| 2.52239
| 1.8847
| 1.36988
| 2.9892
| 65.47
| -0.2267
| -0.0427
| 0.184
| 927.987
| 0.11333
| -453.943945
| -453.936248
| -453.935304
| -453.976614
| 28.389
|
OC1C2NC=NC2C1=O
|
O=C1C(O)C2NC=NC12
| false
|
CC1C(C)C2CCCC12
|
O=C1CC2NC=NC12
| 126.115
| 30.2175
| -1.7013
| 4
| 2
|
72,084
| 2.87205
| 1.82324
| 1.67692
| 1.2195
| 78.84
| -0.2207
| 0.0163
| 0.2371
| 923.3635
| 0.161852
| -385.903264
| -385.896381
| -385.895437
| -385.933941
| 29.255
|
CC12OC3CC1C2C=C3
|
CC12OC3C=CC1C2C3
| false
|
CC12CC3CCC1C2C3
|
C1=CC2C3CC1OC23
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
37,084
| 2.12275
| 2.04999
| 1.31392
| 1.659
| 79.66
| -0.2476
| 0.0816
| 0.3293
| 1,026.6982
| 0.159022
| -385.818905
| -385.811226
| -385.810282
| -385.850795
| 30.957
|
C1CC11C2CC2C11CO1
|
C1C2C1C1(CO1)C21CC1
| false
|
C1C2C1C1(CC1)C21CC1
|
C1C2C1C1(CO1)C21CC1
| 122.167
| 31.947
| 1.1853
| 1
| 0
|
56,221
| 3.7505
| 0.88546
| 0.75886
| 8.4204
| 73.94
| -0.2323
| 0.01
| 0.2422
| 1,488.5398
| 0.158595
| -456.402098
| -456.392094
| -456.39115
| -456.438209
| 35.101
|
CC(=[NH2+])NCCC([O-])=O
|
CC(=[NH2+])NCCC(=O)[O-]
| false
|
CC(C)CCCC(C)C
| 130.147
| 30.2331
| -3.1065
| 2
| 2
|
|
133,485
| 2.76043
| 0.97257
| 0.84175
| 1.263
| 62.53
| -0.2562
| 0.0365
| 0.2927
| 1,372.1928
| 0.107447
| -548.287234
| -548.277377
| -548.276433
| -548.32425
| 33.627
|
CC#CC(N)C(F)(F)F
|
CC#CC(N)C(F)(F)F
| true
|
CCCC(C)C(C)(C)C
| 137.104
| 27.4804
| 0.8993
| 1
| 1
|
|
114,262
| 3.14241
| 1.35007
| 1.17319
| 1.1923
| 88.09
| -0.2024
| 0.08
| 0.2824
| 1,167.7033
| 0.194418
| -367.077991
| -367.069773
| -367.068829
| -367.110666
| 33.25
|
CCC1CC23CC(C2)N13
|
CCC1CC23CC(C2)N13
| true
|
CCC1CC23CC(C2)C13
|
C1CC23CC(C2)N13
| 123.199
| 36.288
| 1.3855
| 1
| 0
|
80,706
| 2.10654
| 1.61238
| 1.45181
| 3.0032
| 68.34
| -0.2383
| -0.0158
| 0.2225
| 1,010.5671
| 0.133507
| -458.927568
| -458.918747
| -458.917803
| -458.961139
| 32.681
|
OC1C2CC(C=O)C12O
|
O=CC1CC2C(O)C12O
| false
|
CCC1CC2C(C)C12C
|
C1CC2CC12
| 128.127
| 28.6176
| -1.073
| 3
| 2
|
30,910
| 1.95552
| 1.73631
| 0.99044
| 3.1189
| 83.23
| -0.1791
| 0.0367
| 0.2158
| 1,236.4357
| 0.171918
| -399.373263
| -399.363465
| -399.36252
| -399.408124
| 35.271
|
CCC1=C(N)N=CN1C
|
CCc1c(N)ncn1C
| false
|
CCC1C(C)CCC1C
|
c1c[nH]cn1
| 125.175
| 36.9984
| 0.5647
| 3
| 1
|
52,727
| 5.03762
| 0.58272
| 0.54695
| 4.3425
| 82.89
| -0.2578
| 0.0068
| 0.2645
| 1,998.9825
| 0.155732
| -423.030208
| -423.019203
| -423.018259
| -423.069684
| 36.431
|
CC#CC(C)COC=O
|
CC#CC(C)COC=O
| true
|
CCCCC(C)CCC
| 126.155
| 34.63
| 0.8188
| 2
| 0
|
|
75,839
| 2.53047
| 1.72603
| 1.21982
| 3.8464
| 75.67
| -0.222
| 0.0571
| 0.2791
| 1,063.1793
| 0.159989
| -419.246657
| -419.237969
| -419.237025
| -419.279582
| 33.101
|
CN1C(=O)NC2CC12C
|
CN1C(=O)NC2CC21C
| false
|
CC1CC2CC2(C)C1C
|
O=C1NC2CC2N1
| 126.159
| 33.1047
| 0.1724
| 1
| 1
|
49,474
| 2.23843
| 1.60284
| 1.09634
| 3.2707
| 71.95
| -0.2367
| -0.0223
| 0.2144
| 1,085.0888
| 0.110305
| -420.543523
| -420.535467
| -420.534523
| -420.57655
| 29.842
|
O=CC1C2OC(C#C)C12
|
C#CC1OC2C(C=O)C12
| false
|
CCC1CC2C(CC)C12
|
C1OC2CC12
| 122.123
| 30.538
| -0.1681
| 2
| 0
|
95,000
| 2.83657
| 1.62394
| 1.31156
| 2.2205
| 80.69
| -0.228
| 0.0679
| 0.2958
| 1,050.6114
| 0.184865
| -387.040864
| -387.033446
| -387.032502
| -387.072376
| 30.666
|
CC1CCC2C3OC2C13
|
CC1CCC2C3OC2C13
| true
|
CC1CCC2C3CC2C13
|
C1CC2C3OC2C3C1
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
57,977
| 3.57068
| 0.76136
| 0.71688
| 3.0744
| 83.24
| -0.2454
| 0.0247
| 0.27
| 1,665.1859
| 0.168109
| -403.153922
| -403.143126
| -403.142182
| -403.191213
| 38.218
|
CC(C)C(=O)NCC#C
|
C#CCNC(=O)C(C)C
| false
|
CCCCC(C)C(C)C
| 125.171
| 36.6807
| 0.3918
| 1
| 1
|
|
37,090
| 2.17052
| 2.0132
| 1.31436
| 2.0242
| 75.74
| -0.2411
| 0.0644
| 0.3055
| 1,008.262
| 0.147376
| -401.853086
| -401.845488
| -401.844544
| -401.885001
| 30.264
|
C1CC11C2OC2C11CN1
|
C1CC12C1OC1C21CN1
| false
|
C1C2C1C1(CC1)C21CC1
|
C1CC12C1OC1C21CN1
| 123.155
| 31.0617
| -0.1104
| 2
| 1
|
122,215
| 3.2688
| 0.70557
| 0.64637
| 2.9626
| 85.95
| -0.2437
| 0.0683
| 0.312
| 1,857.3516
| 0.216957
| -405.529069
| -405.518515
| -405.517571
| -405.565348
| 38.858
|
CCCCC1(CO)CN1
|
CCCCC1(CO)CN1
| true
|
CCCCC1(CC)CC1
|
C1CN1
| 129.203
| 37.3445
| 0.5109
| 2
| 2
|
101,877
| 3.42675
| 0.6187
| 0.54378
| 1.668
| 89.34
| -0.2512
| 0.0608
| 0.312
| 2,064.594
| 0.201979
| -388.256741
| -388.245262
| -388.244318
| -388.294505
| 40.543
|
COC(C)CCCC#C
|
C#CCCCC(C)OC
| false
|
CCCCCC(C)CC
| 126.199
| 39.155
| 1.8248
| 1
| 0
|
|
90,224
| 2.50823
| 1.65409
| 1.50876
| 1.6575
| 80.83
| -0.2268
| 0.0611
| 0.2879
| 1,029.7013
| 0.182713
| -387.018931
| -387.010867
| -387.009923
| -387.051154
| 32.448
|
CC1CC23CCC12OC3
|
CC1CC23CCC12OC3
| true
|
CC1CC23CCC12CC3
|
C1CC23CCC12CO3
| 124.183
| 34.131
| 1.5754
| 1
| 0
|
105,996
| 2.72122
| 1.68249
| 1.27406
| 2.023
| 72.16
| -0.2139
| 0.0697
| 0.2836
| 1,018.6181
| 0.133623
| -421.688583
| -421.680593
| -421.679649
| -421.720969
| 31.002
|
COC12C3C4C3C1(O)C24
|
COC12C3C4C3C1(O)C42
| false
|
CCC12C3C4C3C1(C)C42
|
C12C3C1C1C2C31
| 124.139
| 28.6498
| -0.3781
| 2
| 1
|
126,475
| 1.97636
| 1.73413
| 0.98613
| 2.406
| 78.86
| -0.2445
| -0.0254
| 0.2191
| 1,175.8671
| 0.123309
| -400.723077
| -400.714554
| -400.71361
| -400.756648
| 31.304
|
CCC1=NOC=C1C#C
|
C#Cc1conc1CC
| false
|
CCC1CCCC1CC
|
c1cnoc1
| 121.139
| 33.816
| 1.2183
| 2
| 0
|
21,601
| 3.63062
| 2.00265
| 1.29231
| 5.2876
| 59.58
| -0.2423
| -0.0591
| 0.1832
| 840.2177
| 0.07341
| -393.574864
| -393.568177
| -393.567233
| -393.60579
| 24.254
|
NC1=CON=C1C#N
|
N#Cc1nocc1N
| false
|
CCC1CCCC1C
|
c1cnoc1
| 109.088
| 25.6304
| 0.12848
| 4
| 1
|
27,057
| 3.08309
| 1.36537
| 0.96611
| 3.0586
| 74.9
| -0.2041
| 0.0113
| 0.2154
| 1,160.2322
| 0.126287
| -434.139358
| -434.13108
| -434.130135
| -434.173107
| 30.061
|
CC1=C(NC=O)N=CN1
|
Cc1[nH]cnc1NC=O
| false
|
CCCC1CCCC1C
|
c1c[nH]cn1
| 125.131
| 33.0114
| 0.28642
| 2
| 2
|
49,868
| 2.39379
| 1.4756
| 0.99749
| 2.0712
| 69.02
| -0.264
| -0.0435
| 0.2205
| 1,136.0456
| 0.113231
| -454.012612
| -454.004646
| -454.003702
| -454.046163
| 28.836
|
N=C1CC(C=O)C(=O)N1
|
N=C1CC(C=O)C(=O)N1
| true
|
CCC1CC(C)CC1C
|
N=C1CCC(=O)N1
| 126.115
| 30.0404
| -0.70133
| 3
| 2
|
9,024
| 4.61834
| 0.93541
| 0.80227
| 5.3708
| 74.16
| -0.2731
| -0.0507
| 0.2225
| 1,315.0369
| 0.082709
| -340.31723
| -340.308903
| -340.307959
| -340.350451
| 28.999
|
NC(C#C)C#CC#N
|
C#CC(N)C#CC#N
| false
|
CCCCC(C)CC
| 104.112
| 30.1974
| -0.52612
| 2
| 1
|
|
97,837
| 4.07985
| 0.68418
| 0.61559
| 3.3811
| 76.84
| -0.2452
| -0.0339
| 0.2114
| 1,758.2802
| 0.122463
| -437.829719
| -437.820358
| -437.819414
| -437.866026
| 32.311
|
OCC#CC1NCC1=O
|
O=C1CNC1C#CCO
| false
|
CCCCC1CCC1C
|
O=C1CNC1
| 125.127
| 31.6595
| -1.477
| 3
| 2
|
10,371
| 2.41245
| 2.22763
| 1.395
| 3.1185
| 63.97
| -0.2785
| -0.0043
| 0.2741
| 877.3078
| 0.09411
| -361.406121
| -361.398401
| -361.397457
| -361.439111
| 27.013
|
C#CC1(COC1)C#N
|
C#CC1(C#N)COC1
| false
|
CCC1(CC)CCC1
|
C1COC1
| 107.112
| 27.698
| 0.15978
| 2
| 0
|
27,450
| 2.6323
| 1.78303
| 1.18402
| 4.035
| 69.34
| -0.2396
| -0.0858
| 0.1538
| 978.0443
| 0.091057
| -448.964421
| -448.957084
| -448.95614
| -448.996237
| 27.32
|
NC1=NC(=O)C=NC=N1
|
Nc1ncncc(=O)n1
| false
|
CC1CCCCC(C)C1
|
O=c1cncncn1
| 124.103
| 30.5094
| -1.186
| 5
| 1
|
996
| 3.96414
| 3.23238
| 1.8133
| 1.725
| 63.78
| -0.1817
| 0.0545
| 0.2363
| 691.1415
| 0.12689
| -304.72746
| -304.720443
| -304.719499
| -304.758236
| 25.772
|
CN1C=CC=C1N
|
Cn1cccc1N
| false
|
CC1CCCC1C
|
c1cc[nH]c1
| 96.133
| 29.8254
| 0.6073
| 2
| 1
|
85,437
| 2.50549
| 1.43849
| 1.12059
| 3.0533
| 74.73
| -0.2416
| -0.0203
| 0.2213
| 1,138.8617
| 0.158026
| -423.043401
| -423.034868
| -423.033924
| -423.076783
| 32.571
|
CC1CC(=O)CC11CO1
|
CC1CC(=O)CC12CO2
| false
|
CC1CC(C)C2(CC2)C1
|
O=C1CCC2(CO2)C1
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
27,365
| 2.00348
| 1.94867
| 0.99437
| 4.5514
| 77.54
| -0.2169
| -0.0227
| 0.1943
| 1,146.1074
| 0.126647
| -430.320023
| -430.311712
| -430.310768
| -430.352884
| 31.253
|
CC1=NC(=N)[NH+]=C(N)[N-]1
|
Cc1nc(=N)[nH+]c(N)[n-]1
| false
|
CC1CC(C)CC(C)C1
|
N=c1nc[n-]c[nH+]1
| 125.135
| 29.1168
| -1.77701
| 3
| 2
|
47,172
| 2.51089
| 2.01242
| 1.16493
| 4.6461
| 71.81
| -0.2241
| 0.0022
| 0.2263
| 1,007.2308
| 0.126522
| -437.916369
| -437.909181
| -437.908236
| -437.948132
| 27.406
|
O=C1OCC=C2CCN12
|
O=C1OCC=C2CCN12
| true
|
CC1CCCC2CCC12
|
O=C1OCC=C2CCN12
| 125.127
| 30.754
| 0.7262
| 2
| 0
|
16,590
| 3.33834
| 1.88018
| 1.54296
| 2.8352
| 58.15
| -0.2401
| -0.0171
| 0.223
| 831.9012
| 0.105952
| -419.647709
| -419.640269
| -419.639325
| -419.679536
| 27.477
|
OC1C2C1C(=O)C2O
|
O=C1C(O)C2C(O)C12
| false
|
CC1C(C)C2C(C)C12
|
O=C1CC2CC12
| 114.1
| 24.0006
| -1.4631
| 3
| 2
|
124,223
| 4.80031
| 0.95036
| 0.93466
| 2.743
| 71.58
| -0.2491
| 0.008
| 0.2572
| 1,286.831
| 0.125237
| -434.086749
| -434.07841
| -434.077466
| -434.121606
| 29.88
|
CC(=N)OC1=CNN=C1
|
CC(=N)Oc1cn[nH]c1
| false
|
CC(C)CC1CCCC1
|
c1cn[nH]c1
| 125.131
| 32.6164
| 0.78567
| 3
| 2
|
69,295
| 3.10649
| 1.37363
| 1.07255
| 2.062
| 77.19
| -0.2402
| -0.0279
| 0.2123
| 1,120.6993
| 0.121858
| -400.689047
| -400.680415
| -400.679471
| -400.722305
| 31.964
|
CC12CN1C(C#C)C2=O
|
C#CC1C(=O)C2(C)CN12
| false
|
CCC1C(C)C2(C)CC12
|
O=C1CN2CC12
| 121.139
| 32.739
| -0.3548
| 2
| 0
|
105,539
| 2.25922
| 1.48685
| 1.1187
| 1.898
| 71.28
| -0.2529
| 0.0673
| 0.3203
| 1,154.335
| 0.157492
| -460.092721
| -460.083634
| -460.08269
| -460.127349
| 32.537
|
COC1(COC1)C1CO1
|
COC1(C2CO2)COC1
| false
|
CCC1(C2CC2)CCC1
|
C1OCC1C1CO1
| 130.143
| 30.299
| -0.1994
| 3
| 0
|
41,225
| 3.21195
| 1.87238
| 1.51736
| 1.5037
| 71.71
| -0.1988
| -0.0284
| 0.1704
| 873.5296
| 0.126842
| -437.810987
| -437.804477
| -437.803533
| -437.841494
| 26.922
|
C1OC2C11NC22COC12
|
C1OC2C13NC21COC31
| false
|
C1CC23CC4(CCC24)C13
|
C1OC2C13NC21COC31
| 125.127
| 28.0777
| -1.1216
| 3
| 1
|
76,211
| 2.08445
| 1.42351
| 1.22218
| 1.5474
| 88.39
| -0.2359
| 0.0722
| 0.3081
| 1,253.1247
| 0.225293
| -389.505744
| -389.494775
| -389.493831
| -389.54056
| 42.133
|
CC1C(C)(C)OC1(C)C
|
CC1C(C)(C)OC1(C)C
| true
|
CC1C(C)(C)CC1(C)C
|
C1COC1
| 128.215
| 38.407
| 2.2099
| 1
| 0
|
42,321
| 3.43179
| 1.1521
| 1.03222
| 3.8871
| 69.82
| -0.2692
| -0.0881
| 0.1812
| 1,167.431
| 0.124316
| -437.90655
| -437.898079
| -437.897135
| -437.940915
| 29.597
|
O=C(C#N)C1CCCO1
|
N#CC(=O)C1CCCO1
| false
|
CCC(C)C1CCCC1
|
C1CCOC1
| 125.127
| 29.594
| 0.25808
| 3
| 0
|
42,578
| 3.12615
| 2.21106
| 1.71471
| 3.5167
| 67.56
| -0.2414
| -0.0178
| 0.2236
| 794.3704
| 0.115545
| -416.746703
| -416.740976
| -416.740032
| -416.776643
| 23.902
|
O=C1C2C3C4C(CN14)N23
|
O=C1C2C3C4C(CN14)N23
| true
|
CC1C2CC3C2C2C1C32
|
O=C1C2C3C4C(CN14)N23
| 122.127
| 28.704
| -1.3542
| 2
| 0
|
79,700
| 2.57199
| 1.62402
| 1.26809
| 0.3237
| 88.91
| -0.2446
| 0.0894
| 0.334
| 1,122.9426
| 0.207929
| -351.110383
| -351.102188
| -351.101244
| -351.142478
| 33.861
|
CC1C2C3CC3C1C2C
|
CC1C2C(C)C1C1CC12
| false
|
CC1C2C(C)C1C1CC12
|
C1C2CC1C1CC21
| 122.211
| 36.905
| 2.1543
| 0
| 0
|
17,212
| 4.3134
| 1.79883
| 1.56046
| 2.3043
| 71.21
| -0.213
| 0.0642
| 0.2772
| 868.496
| 0.155769
| -343.904609
| -343.897788
| -343.896844
| -343.935754
| 26.816
|
C1NC11CN2CCC12
|
C1CN2CC3(CN3)C12
| false
|
C1CC2C1CC21CC1
|
C1CN2CC3(CN3)C12
| 110.16
| 30.7117
| -0.5837
| 2
| 1
|
57,037
| 3.31276
| 1.09891
| 1.02423
| 2.012
| 68.04
| -0.2617
| -0.0411
| 0.2206
| 1,181.6515
| 0.109384
| -457.709015
| -457.700213
| -457.699268
| -457.743019
| 31.734
|
OC(C#C)C1OCC1=O
|
C#CC(O)C1OCC1=O
| false
|
CCC(C)C1CCC1C
|
O=C1COC1
| 126.111
| 29.5868
| -1.0516
| 3
| 1
|
118,630
| 1.67434
| 1.08412
| 0.70781
| 3.7604
| 78.37
| -0.2475
| -0.0355
| 0.212
| 1,613.7461
| 0.168234
| -440.320051
| -440.30953
| -440.308586
| -440.357408
| 35.842
|
CCCN(CC=O)C=O
|
CCCN(C=O)CC=O
| false
|
CCCC(CC)CCC
| 129.159
| 33.992
| 0.0537
| 2
| 0
|
|
24,714
| 3.85403
| 1.54648
| 1.32301
| 1.9746
| 82.58
| -0.1975
| 0.0441
| 0.2416
| 994.1696
| 0.151165
| -364.799908
| -364.793198
| -364.792254
| -364.831104
| 27.281
|
C1CC2C1N1C=CC=C21
|
c1cc2n(c1)C1CCC21
| false
|
C1CC2C(C1)C1CCC21
|
c1cc2n(c1)C1CCC21
| 119.167
| 35.444
| 1.9202
| 1
| 0
|
27,750
| 3.94614
| 1.23319
| 0.94051
| 6.5989
| 71.76
| -0.2042
| -0.0343
| 0.1699
| 1,149.3978
| 0.102607
| -470.072229
| -470.064402
| -470.063458
| -470.104336
| 29.337
|
NC1=NC(O)=C(N1)C=O
|
Nc1nc(O)c(C=O)[nH]1
| false
|
CCC1CC(C)CC1C
|
c1c[nH]cn1
| 127.103
| 30.0524
| -0.49
| 4
| 3
|
102,886
| 2.93499
| 0.78473
| 0.64108
| 4.383
| 83.26
| -0.2488
| 0.0109
| 0.2597
| 1,707.8584
| 0.156995
| -382.034827
| -382.024359
| -382.023414
| -382.07124
| 36.862
|
CCC(NCC#N)C#C
|
C#CC(CC)NCC#N
| false
|
CCCCC(CC)CC
| 122.171
| 36.5277
| 0.51138
| 2
| 1
|
|
77,900
| 2.07702
| 1.54587
| 1.36702
| 1.8775
| 78.28
| -0.2462
| 0.0679
| 0.3142
| 1,112.0943
| 0.181192
| -424.197893
| -424.18819
| -424.187246
| -424.231628
| 36.93
|
CC1C2C(O)C(O)C12C
|
CC1C2C(O)C(O)C12C
| true
|
CC1C(C)C2(C)C(C)C12
|
C1CC2CC12
| 128.171
| 32.7746
| -0.006
| 2
| 2
|
12,998
| 2.8183
| 2.7262
| 1.65721
| 3.2482
| 57.28
| -0.2619
| 0.0005
| 0.2624
| 765.825
| 0.1077
| -419.702062
| -419.69532
| -419.694376
| -419.732806
| 25.602
|
OC12CC1COC2=O
|
O=C1OCC2CC12O
| false
|
CC1CCC2CC12C
|
O=C1OCC2CC12
| 114.1
| 24.0158
| -0.7058
| 3
| 1
|
73,186
| 2.45785
| 1.4625
| 1.34137
| 2.4569
| 73.92
| -0.2408
| 0.0152
| 0.256
| 1,046.9528
| 0.133799
| -421.750848
| -421.742326
| -421.741382
| -421.784062
| 32.342
|
OC12CCC1OC2C#C
|
C#CC1OC2CCC12O
| false
|
CCC1CC2CCC12C
|
C1CC2OCC12
| 124.139
| 31.6778
| -0.0881
| 2
| 1
|
70,678
| 2.85162
| 1.58847
| 1.20822
| 1.9892
| 75.83
| -0.2432
| 0.0148
| 0.258
| 1,064.7636
| 0.160871
| -419.185869
| -419.177639
| -419.176694
| -419.218541
| 31.402
|
CC12CN=COCC1N2
|
CC12CN=COCC1N2
| true
|
CC12CCCCCC1C2
|
C1=NCC2NC2CO1
| 126.159
| 34.6397
| -0.2246
| 3
| 1
|
132,863
| 3.06436
| 1.44758
| 0.98917
| 4.1628
| 65.35
| -0.2509
| -0.0798
| 0.1711
| 1,097.3435
| 0.088097
| -497.89895
| -497.891458
| -497.890513
| -497.931178
| 27.476
|
CC1=COC(=O)C(F)=N1
|
Cc1coc(=O)c(F)n1
| false
|
CC1CCC(C)C(C)C1
|
O=c1cncco1
| 129.09
| 27.468
| 0.48232
| 3
| 0
|
40,049
| 3.10296
| 1.51883
| 1.41645
| 1.4029
| 80.51
| -0.2487
| 0.0863
| 0.335
| 1,032.7167
| 0.185946
| -387.094455
| -387.08723
| -387.086286
| -387.125918
| 30.181
|
C1CC11CC2CCC1O2
|
C1CC2OC1CC21CC1
| false
|
C1CC2CC1CC21CC1
|
C1CC2OC1CC21CC1
| 124.183
| 34.179
| 1.7179
| 1
| 0
|
80,185
| 2.35394
| 1.71088
| 1.44227
| 3.0366
| 67.16
| -0.2674
| -0.0042
| 0.2632
| 979.8071
| 0.136196
| -458.985441
| -458.977398
| -458.976453
| -459.018002
| 30.503
|
CC1C2OC(=O)C(O)C12
|
CC1C2OC(=O)C(O)C12
| true
|
CC1CC2C(C)C2C1C
|
O=C1CC2CC2O1
| 128.127
| 28.5408
| -0.4614
| 3
| 1
|
81,341
| 2.57342
| 1.3494
| 1.11621
| 0.153
| 92.92
| -0.2014
| 0.0337
| 0.2351
| 1,255.196
| 0.205533
| -351.142529
| -351.13324
| -351.132296
| -351.175902
| 36.137
|
CC1C2CC1C(C)=C2C
|
CC1=C(C)C2CC1C2C
| false
|
CC1C(C)C2CC1C2C
|
C1=CC2CC1C2
| 122.211
| 39.135
| 2.6086
| 0
| 0
|
13,522
| 3.31159
| 1.58175
| 1.31205
| 3.5624
| 68.99
| -0.2238
| 0.0333
| 0.2571
| 994.7132
| 0.154172
| -381.134961
| -381.126504
| -381.12556
| -381.168063
| 30.906
|
CN1CCC1C(N)=O
|
CN1CCC1C(N)=O
| true
|
CC(C)C1CCC1C
|
C1CNC1
| 114.148
| 30.2294
| -0.8242
| 2
| 1
|
14,715
| 10.04727
| 0.62175
| 0.59203
| 1.5472
| 84.58
| -0.2437
| -0.0222
| 0.2216
| 1,828.0324
| 0.12712
| -346.538665
| -346.529315
| -346.528371
| -346.573424
| 32.165
|
CCOCC#CC#C
|
C#CC#CCOCC
| false
|
CCCCCCCC
| 108.14
| 33.102
| 0.6595
| 1
| 0
|
|
67,672
| 2.56881
| 1.91887
| 1.41585
| 3.9205
| 75.26
| -0.2372
| 0.0047
| 0.2419
| 970.4104
| 0.149223
| -401.950647
| -401.943115
| -401.942171
| -401.982479
| 29.348
|
CC12C3CCN(C13)C2=O
|
CC12C(=O)N3CCC1C32
| false
|
CC1C2CCC3C2C13C
|
O=C1C2C3CCN1C32
| 123.155
| 31.715
| 0.237
| 1
| 0
|
94,696
| 3.22439
| 1.35345
| 1.17823
| 1.2509
| 85.21
| -0.2329
| 0.085
| 0.3179
| 1,174.4984
| 0.206873
| -388.293082
| -388.284559
| -388.283615
| -388.325384
| 34.828
|
CC1COC2(C)CC1C2
|
CC1COC2(C)CC1C2
| true
|
CC1CCC2(C)CC1C2
|
C1CC2CC(C2)O1
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
78,786
| 2.6943
| 1.77815
| 1.34627
| 4.0349
| 68.07
| -0.2432
| 0.0028
| 0.246
| 957.548
| 0.123036
| -437.840298
| -437.832288
| -437.831344
| -437.872581
| 30.263
|
CC12C3C(C1O)N3C2=O
|
CC12C(=O)N3C(C1O)C32
| false
|
CC1C2C3C(C)C1(C)C23
|
O=C1C2CC3C2N13
| 125.127
| 28.5358
| -1.0398
| 2
| 1
|
96,491
| 2.56763
| 1.5083
| 1.06921
| 1.8451
| 76.37
| -0.2512
| 0.0057
| 0.2569
| 1,164.6352
| 0.172135
| -440.282306
| -440.273832
| -440.272888
| -440.315148
| 32.402
|
CC1COCOC=NC1
|
CC1CN=COCOC1
| false
|
CC1CCCCCCC1
|
C1=NCCCOCO1
| 129.159
| 34.427
| 0.6551
| 3
| 0
|
89,753
| 2.41578
| 1.52793
| 1.1332
| 1.3596
| 82.81
| -0.2494
| 0.0783
| 0.3277
| 1,156.6424
| 0.181934
| -387.048057
| -387.039326
| -387.038382
| -387.081296
| 34.611
|
OC1CC2(CC2)C11CC1
|
OC1CC2(CC2)C12CC2
| false
|
CC1CC2(CC2)C12CC2
|
C1CC12CCC21CC1
| 124.183
| 33.9578
| 1.3114
| 1
| 1
|
23,100
| 2.29742
| 1.37939
| 1.01178
| 4.0861
| 75.67
| -0.2619
| -0.0169
| 0.245
| 1,189.5412
| 0.136704
| -417.998556
| -417.990123
| -417.989178
| -418.032062
| 31.276
|
ON=C1CCCC1C#N
|
N#CC1CCCC1=NO
| false
|
CCC1CCCC1CC
|
N=C1CCCC1
| 124.143
| 32.1755
| 1.14028
| 3
| 1
|
58,179
| 2.71331
| 1.08326
| 0.91656
| 2.8111
| 78.28
| -0.2471
| -0.0703
| 0.1769
| 1,356.3057
| 0.16803
| -440.319181
| -440.3085
| -440.307555
| -440.356072
| 37.154
|
CC(C)N(C)C(=O)C=O
|
CC(C)N(C)C(=O)C=O
| true
|
CCC(C)C(C)C(C)C
| 129.159
| 33.97
| 0.0521
| 2
| 0
|
|
115,234
| 3.73014
| 0.97687
| 0.82044
| 1.2026
| 75.71
| -0.226
| -0.024
| 0.2019
| 1,383.9248
| 0.172617
| -440.303545
| -440.294865
| -440.293921
| -440.337181
| 33.027
|
OCC1CCC(=O)CN1
|
O=C1CCC(CO)NC1
| false
|
CCC1CCC(C)CC1
|
O=C1CCCNC1
| 129.159
| 33.1175
| -0.7002
| 3
| 2
|
20,443
| 6.26151
| 1.46386
| 1.29543
| 4.2419
| 65.18
| -0.2455
| -0.0136
| 0.2319
| 916.9722
| 0.109139
| -378.684136
| -378.677667
| -378.676723
| -378.715425
| 23.773
|
C1NC1C1=CC=NO1
|
c1cc(C2CN2)on1
| false
|
C1CCC(C2CC2)C1
|
c1cc(C2CN2)on1
| 110.116
| 27.2467
| 0.3189
| 3
| 1
|
115,322
| 2.805
| 1.28542
| 1.00004
| 0.9635
| 71.99
| -0.2293
| -0.0333
| 0.1961
| 1,233.0844
| 0.15753
| -460.169674
| -460.160297
| -460.159353
| -460.204337
| 33.597
|
COC1COC(C)C1=O
|
COC1COC(C)C1=O
| true
|
CCC1CCC(C)C1C
|
O=C1CCOC1
| 130.143
| 31.218
| -0.0108
| 3
| 0
|
78,724
| 3.65376
| 1.25542
| 1.20041
| 0.603
| 84.95
| -0.2053
| 0.0396
| 0.245
| 1,105.9331
| 0.146965
| -364.708086
| -364.700175
| -364.699231
| -364.740133
| 31.603
|
CN1C2C3C1CC23C#C
|
C#CC12CC3C1C2N3C
| false
|
CCC12CC3C(C)C1C32
|
C1C2NC3C1C23
| 119.167
| 34.712
| 0.3221
| 1
| 0
|
108,295
| 3.08664
| 1.30925
| 1.07671
| 3.8662
| 71.99
| -0.2396
| -0.0021
| 0.2374
| 1,135.6142
| 0.147294
| -439.069229
| -439.060771
| -439.059827
| -439.102577
| 31.583
|
OCC12CCN1C(=O)C2
|
O=C1CC2(CO)CCN12
| false
|
CCC12CCC1C(C)C2
|
O=C1CC2CCN12
| 127.143
| 30.7638
| -0.6465
| 2
| 1
|
65,394
| 3.00529
| 1.1254
| 1.03366
| 3.2074
| 73.72
| -0.2535
| -0.0024
| 0.2511
| 1,218.6782
| 0.145632
| -439.055091
| -439.046082
| -439.045138
| -439.089232
| 32.534
|
CC1(CN1C=O)C1CO1
|
CC1(C2CO2)CN1C=O
| false
|
CCC1CC1(C)C1CC1
|
C1NC1C1CO1
| 127.143
| 30.915
| -0.3841
| 2
| 0
|
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