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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
12,820
| 3.44594
| 1.92962
| 1.54368
| 0.7754
| 70.75
| -0.2407
| 0.0739
| 0.3146
| 893.4967
| 0.167615
| -365.046332
| -365.039029
| -365.038085
| -365.07743
| 28.873
|
CC12CCOCC1N2
|
CC12CCOCC1N2
| true
|
CC12CCCCC1C2
|
C1CC2NC2CO1
| 113.16
| 30.7647
| 0.1372
| 2
| 1
|
74,935
| 2.95763
| 1.75421
| 1.48123
| 1.6923
| 79.65
| -0.2283
| 0.0102
| 0.2385
| 967.4368
| 0.16125
| -385.857612
| -385.850689
| -385.849745
| -385.888554
| 28.956
|
CC1=CC2OC3C2CC13
|
CC1=CC2OC3C1CC23
| false
|
CC1CC2CC3C1CC23
|
C1=CC2OC3C1CC23
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
78,521
| 2.32454
| 1.81966
| 1.18355
| 1.3175
| 84.18
| -0.2078
| 0.0824
| 0.2903
| 1,123.1904
| 0.180967
| -383.164517
| -383.155534
| -383.154589
| -383.197423
| 34.968
|
CN1C2C3(C)NC2(C)C13
|
CN1C2C3(C)NC2(C)C13
| true
|
CC1C2C3(C)CC2(C)C13
|
N1C2C3NC2C13
| 124.187
| 35.2847
| -0.1968
| 2
| 1
|
69,886
| 2.7954
| 1.65709
| 1.20684
| 3.2854
| 70.97
| -0.2355
| 0.0034
| 0.2389
| 997.6433
| 0.112293
| -416.724875
| -416.717324
| -416.71638
| -416.756661
| 29.605
|
OC12CC1C1NC21C#N
|
N#CC12NC1C1CC12O
| false
|
CCC12CC1C1CC12C
|
C1C2C1C1NC21
| 122.127
| 28.3245
| -1.01482
| 3
| 2
|
36,643
| 5.74764
| 0.71151
| 0.69905
| 2.3334
| 76.76
| -0.2494
| 0.0304
| 0.2798
| 1,584.3286
| 0.147769
| -401.888877
| -401.880664
| -401.87972
| -401.922831
| 30.377
|
N#CCCC1C2CC1O2
|
N#CCCC1C2CC1O2
| true
|
CCCCC1C2CC1C2
|
C1C2CC1O2
| 123.155
| 31.615
| 1.07748
| 2
| 0
|
40,738
| 4.20787
| 1.17357
| 1.10751
| 2.3355
| 67.26
| -0.2498
| 0.0853
| 0.3352
| 1,122.6707
| 0.135658
| -458.90487
| -458.897338
| -458.896394
| -458.937674
| 28.438
|
C1OC1C1OC2CC2O1
|
C1C2OC(C3CO3)OC12
| false
|
C1CC1C1CC2CC2C1
|
C1C2OC(C3CO3)OC12
| 128.127
| 27.891
| -0.101
| 3
| 0
|
61,701
| 2.33377
| 1.33554
| 1.07875
| 4.3293
| 75.86
| -0.2497
| -0.0403
| 0.2094
| 1,167.2842
| 0.130386
| -421.808613
| -421.798489
| -421.797544
| -421.843688
| 35.695
|
CC(CC=O)(C=O)C#C
|
C#CC(C)(C=O)CC=O
| false
|
CCCC(C)(CC)CC
| 124.139
| 33.685
| 0.4138
| 2
| 0
|
|
15,241
| 2.36089
| 2.08589
| 1.43415
| 4.5358
| 66.02
| -0.2416
| 0.0262
| 0.2677
| 924.32
| 0.129841
| -379.896601
| -379.887889
| -379.886945
| -379.929964
| 30.435
|
COC1C(N)C1C#N
|
COC1C(N)C1C#N
| true
|
CCC1C(C)C1CC
|
C1CC1
| 112.132
| 27.8754
| -0.51792
| 3
| 1
|
115,908
| 3.2602
| 1.22908
| 1.0706
| 2.6183
| 77.64
| -0.2329
| 0.0722
| 0.3051
| 1,191.4275
| 0.184658
| -424.204101
| -424.195998
| -424.195054
| -424.236633
| 32.158
|
OCC1COC2CC1C2
|
OCC1COC2CC1C2
| true
|
CCC1CCC2CC1C2
|
C1CC2CC(C2)O1
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
22,997
| 3.087
| 1.04158
| 0.92102
| 2.044
| 71.81
| -0.2491
| -0.0093
| 0.2398
| 1,301.4049
| 0.145134
| -476.151925
| -476.142438
| -476.141494
| -476.186564
| 34.519
|
CC(O)C1OCC1=NO
|
CC(O)C1OCC1=NO
| true
|
CCC1CCC1C(C)C
|
N=C1COC1
| 131.131
| 30.6423
| -0.4038
| 4
| 2
|
79,829
| 2.25036
| 1.80929
| 1.4085
| 2.2995
| 78.05
| -0.2312
| 0.0735
| 0.3047
| 1,030.1872
| 0.171943
| -403.116042
| -403.107992
| -403.107048
| -403.148121
| 32.058
|
CC12C3C(O)C1CCN23
|
CC12C3CCN1C2C3O
| false
|
CC1C2CCC3C1C23C
|
C1CN2C3CC1C32
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
40,149
| 2.49797
| 1.60778
| 1.27503
| 1.8529
| 78.28
| -0.2399
| 0.0546
| 0.2945
| 1,076.5519
| 0.171476
| -403.090083
| -403.081979
| -403.081035
| -403.122896
| 31.662
|
C1NC11COC11CCC1
|
C1CC2(C1)OCC21CN1
| false
|
C1CC2(C1)CCC21CC1
|
C1CC2(C1)OCC21CN1
| 125.171
| 33.2677
| 0.2813
| 2
| 1
|
76,794
| 1.99909
| 1.7687
| 1.16752
| 1.0736
| 78.37
| -0.2442
| 0.0554
| 0.2996
| 1,138.1617
| 0.181463
| -424.199664
| -424.190205
| -424.189261
| -424.2336
| 36.238
|
CC1C(O)C(O)C11CC1
|
CC1C(O)C(O)C12CC2
| false
|
CC1C(C)C2(CC2)C1C
|
C1CC2(C1)CC2
| 128.171
| 32.8446
| 0.1381
| 2
| 2
|
117,194
| 3.5395
| 0.86137
| 0.74462
| 2.2192
| 80.41
| -0.2364
| -0.011
| 0.2254
| 1,597.9614
| 0.179469
| -424.238702
| -424.228409
| -424.227465
| -424.274707
| 37.547
|
CCCC(=O)C1(O)CC1
|
CCCC(=O)C1(O)CC1
| true
|
CCCC(C)C1(C)CC1
|
C1CC1
| 128.171
| 34.0988
| 0.8805
| 2
| 1
|
1,570
| 5.74284
| 1.08531
| 0.97761
| 0.0449
| 78.49
| -0.2976
| 0.0854
| 0.383
| 1,297.8598
| 0.216515
| -276.204532
| -276.194768
| -276.193824
| -276.239054
| 34.924
|
CCCC(C)CC
|
CCCC(C)CC
| true
|
CCCC(C)CC
| 100.205
| 34.363
| 2.8326
| 0
| 0
|
|
37,127
| 3.59275
| 1.59762
| 1.51328
| 1.2859
| 76.89
| -0.1904
| 0.0774
| 0.2678
| 953.1068
| 0.161011
| -385.804691
| -385.797838
| -385.796894
| -385.835414
| 29.1
|
C1C2C1C13CC21CCO3
|
C1CC23CC2(O1)C1CC13
| false
|
C1CC23CC2(C1)C1CC13
|
C1CC23CC2(O1)C1CC13
| 122.167
| 31.947
| 1.1853
| 1
| 0
|
124,101
| 3.69969
| 1.611
| 1.15784
| 3.4574
| 66.35
| -0.2232
| 0.0176
| 0.2408
| 984.9705
| 0.116831
| -453.957228
| -453.950659
| -453.949715
| -453.988196
| 25.698
|
C1OCC2=CNN=C2O1
|
c1[nH]nc2c1COCO2
| false
|
C1CCC2CCCC2C1
|
c1[nH]nc2c1COCO2
| 126.115
| 28.8717
| 0.2762
| 3
| 1
|
112,683
| 2.47491
| 1.3839
| 1.17165
| 3.018
| 68.26
| -0.2391
| 0.0056
| 0.2447
| 1,131.4275
| 0.148467
| -476.258198
| -476.249421
| -476.248477
| -476.291953
| 32.106
|
COC1CC(N)C(=O)O1
|
COC1CC(N)C(=O)O1
| true
|
CCC1CC(C)C(C)C1
|
O=C1CCCO1
| 131.131
| 29.4814
| -0.7669
| 4
| 1
|
122,264
| 2.81482
| 0.95574
| 0.78704
| 4.5461
| 77.2
| -0.2333
| 0.0333
| 0.2665
| 1,466.1889
| 0.158557
| -419.186936
| -419.17722
| -419.176276
| -419.222292
| 35.142
|
OCCNC1(CC1)C#N
|
N#CC1(NCCO)CC1
| false
|
CCCCC1(CC)CC1
|
C1CC1
| 126.159
| 32.6665
| -0.37552
| 3
| 2
|
132,449
| 3.22437
| 1.43898
| 0.99586
| 5.7046
| 69.41
| -0.2085
| -0.0515
| 0.1569
| 1,072.0952
| 0.089238
| -494.052669
| -494.045182
| -494.044238
| -494.084691
| 28.411
|
NC1=CN=C(F)C(=N)O1
|
N=c1oc(N)cnc1F
| false
|
CC1CCC(C)C(C)C1
|
N=c1cncco1
| 129.094
| 26.7281
| -0.12463
| 4
| 2
|
32,041
| 2.9087
| 1.40235
| 0.95197
| 3.557
| 80.29
| -0.1928
| -0.0379
| 0.1549
| 1,181.9782
| 0.125944
| -434.086651
| -434.078667
| -434.077723
| -434.119504
| 29.845
|
COC1=CN=CC(=N)N1
|
COc1cncc(=N)[nH]1
| false
|
CCC1CCCC(C)C1
|
N=c1cncc[nH]1
| 125.131
| 30.9944
| -0.10223
| 3
| 2
|
78,972
| 3.4085
| 1.8724
| 1.73085
| 0.4593
| 71.98
| -0.238
| 0.0788
| 0.3167
| 862.7126
| 0.150892
| -401.910853
| -401.904641
| -401.903697
| -401.941114
| 26.399
|
CC1C2C3OC1C1C3N21
|
CC1C2OC3C1N1C2C31
| false
|
CC1C2CC3C1C1C2C31
|
C1C2OC3C1N1C2C31
| 123.155
| 31.028
| -0.1615
| 2
| 0
|
65,937
| 2.24788
| 1.51411
| 1.31753
| 1.2799
| 81.13
| -0.2322
| 0.0411
| 0.2733
| 1,095.5635
| 0.156546
| -385.822253
| -385.813145
| -385.8122
| -385.855861
| 34.873
|
CC1(COC11CC1)C#C
|
C#CC1(C)COC12CC2
| false
|
CCC1(C)CCC12CC2
|
C1CC2(CC2)O1
| 122.167
| 34.857
| 1.1887
| 1
| 0
|
5,612
| 3.14715
| 1.78002
| 1.15322
| 0.3657
| 70.99
| -0.1938
| 0.058
| 0.2518
| 1,015.7961
| 0.14248
| -363.895693
| -363.887232
| -363.886288
| -363.92914
| 30.504
|
CC1=CNC=C1CO
|
Cc1c[nH]cc1CO
| false
|
CCC1CCCC1C
|
c1cc[nH]c1
| 111.144
| 31.4525
| 0.81542
| 1
| 2
|
111,339
| 2.25679
| 1.7298
| 1.27795
| 1.4319
| 75.31
| -0.227
| 0.0712
| 0.2982
| 1,057.4575
| 0.159628
| -419.108168
| -419.099774
| -419.09883
| -419.141089
| 31.909
|
COC1C2NC2C11CN1
|
COC1C2NC2C12CN2
| false
|
CCC1C2CC2C12CC2
|
C1NC12CC1NC12
| 126.159
| 32.2424
| -1.3026
| 3
| 2
|
116,987
| 5.20214
| 0.59636
| 0.55796
| 3.6588
| 92.98
| -0.2538
| -0.0559
| 0.1978
| 1,948.127
| 0.121733
| -400.726366
| -400.716268
| -400.715323
| -400.76358
| 34.885
|
CCNC(=O)C#CC#C
|
C#CC#CC(=O)NCC
| false
|
CCCCC(C)CCC
| 121.139
| 35.2927
| -0.2409
| 1
| 1
|
|
46,210
| 3.1019
| 1.54676
| 1.22174
| 2.9096
| 70.48
| -0.2253
| -0.0278
| 0.1975
| 1,014.9068
| 0.124023
| -437.816126
| -437.808629
| -437.807684
| -437.848406
| 28.379
|
O=C1CNC11C2COC12
|
O=C1CNC12C1COC12
| false
|
CC1CCC12C1CCC12
|
O=C1CNC12C1COC12
| 125.127
| 28.9707
| -1.0739
| 3
| 1
|
125,774
| 5.89574
| 0.98265
| 0.8467
| 4.2061
| 68.05
| -0.2627
| -0.0371
| 0.2256
| 1,290.5715
| 0.101082
| -470.039103
| -470.03102
| -470.030075
| -470.072542
| 28.181
|
CC1=NOC(NC=O)=N1
|
Cc1noc(NC=O)n1
| false
|
CCCC1CCC(C)C1
|
c1ncon1
| 127.103
| 28.7217
| -0.05368
| 4
| 1
|
41,925
| 2.27995
| 2.23623
| 1.91725
| 2.2061
| 69.13
| -0.2032
| 0.0614
| 0.2646
| 852.0754
| 0.151956
| -439.055777
| -439.049201
| -439.048257
| -439.086503
| 27.216
|
C1OC2CNC3C1C3O2
|
C1NC2C3COC1OC32
| false
|
C1CC2C3CCC1CC23
|
C1NC2C3COC1OC32
| 127.143
| 29.8937
| -0.6705
| 3
| 1
|
83,484
| 2.80061
| 1.48563
| 1.44524
| 2.4361
| 77.3
| -0.2151
| -0.0126
| 0.2025
| 1,029.7011
| 0.173619
| -403.169903
| -403.162288
| -403.161344
| -403.201673
| 30.773
|
CC1C2CCN1CC2=O
|
CC1C2CCN1CC2=O
| true
|
CC1CC2CCC1C2C
|
O=C1CN2CCC1C2
| 125.171
| 34.149
| 0.2795
| 2
| 0
|
599
| 6.09231
| 2.90988
| 2.26761
| 4.1979
| 54.41
| -0.2867
| 0.0307
| 0.3174
| 577.6433
| 0.108412
| -249.363949
| -249.35778
| -249.356836
| -249.393472
| 22.047
|
CC1CC1C#N
|
CC1CC1C#N
| true
|
CCC1CC1C
|
C1CC1
| 81.118
| 22.884
| 1.16598
| 1
| 0
|
126,922
| 6.79996
| 0.77898
| 0.70771
| 3.1242
| 74.08
| -0.2052
| 0.0292
| 0.2344
| 1,565.8581
| 0.135987
| -455.143789
| -455.134945
| -455.134001
| -455.178044
| 32.266
|
CCNC1=CC(O)=NO1
|
CCNc1cc(O)no1
| false
|
CCCC1CCC(C)C1
|
c1cnoc1
| 128.131
| 32.3315
| 0.812
| 4
| 2
|
95,085
| 2.31735
| 1.84781
| 1.27578
| 2.4827
| 77.2
| -0.2457
| 0.0624
| 0.3082
| 1,050.191
| 0.184399
| -424.229617
| -424.221502
| -424.220558
| -424.261621
| 33.451
|
OC1CCC2CC1(O)C2
|
OC1CCC2CC1(O)C2
| true
|
CC1CCC2CC1(C)C2
|
C1CC2CC(C1)C2
| 128.171
| 32.9146
| 0.2822
| 2
| 2
|
121,149
| 3.03817
| 0.89117
| 0.7543
| 1.8096
| 86.27
| -0.2535
| 0.0751
| 0.3286
| 1,606.8115
| 0.204796
| -388.268307
| -388.258604
| -388.25766
| -388.303461
| 36.168
|
CCCC1CCC11CO1
|
CCCC1CCC12CO2
| false
|
CCCC1CCC12CC2
|
C1CC2(C1)CO2
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
8,381
| 4.13128
| 1.35548
| 1.2398
| 1.525
| 75.89
| -0.2194
| 0.0867
| 0.3061
| 1,089.3495
| 0.175593
| -348.98322
| -348.974656
| -348.973711
| -349.01637
| 32.232
|
CC1CC11CC(C)O1
|
CC1CC2(CC2C)O1
| false
|
CC1CC2(C1)CC2C
|
C1CC2(CC2)O1
| 112.172
| 31.676
| 1.5738
| 1
| 0
|
1,058
| 7.64752
| 1.95347
| 1.59203
| 1.7385
| 51.44
| -0.243
| -0.0015
| 0.2415
| 718.7942
| 0.091537
| -360.533387
| -360.527283
| -360.526339
| -360.563802
| 21.414
|
OCC1=CN=CO1
|
OCc1cnco1
| false
|
CCC1CCCC1
|
c1cocn1
| 99.089
| 22.4258
| 0.1669
| 3
| 1
|
66,114
| 2.60921
| 1.4868
| 1.3282
| 4.1921
| 74.84
| -0.2449
| 0.0257
| 0.2706
| 1,039.3342
| 0.150293
| -398.123201
| -398.115179
| -398.114235
| -398.155506
| 31.426
|
NC1(CCC2NC12)C#N
|
N#CC1(N)CCC2NC21
| false
|
CCC1(C)CCC2CC21
|
C1CC2NC2C1
| 123.159
| 32.4771
| -0.65832
| 3
| 2
|
101,285
| 2.50831
| 1.09656
| 0.93694
| 1.3072
| 82.14
| -0.2364
| 0.0318
| 0.2681
| 1,348.8903
| 0.167993
| -403.076165
| -403.065899
| -403.064955
| -403.111849
| 37.078
|
COC(C)C1NC1C#C
|
C#CC1NC1C(C)OC
| false
|
CCC(C)C1CC1CC
|
C1CN1
| 125.171
| 36.0157
| -0.0051
| 2
| 1
|
70,573
| 2.44885
| 1.80569
| 1.31564
| 1.9336
| 81.81
| -0.2176
| 0.0691
| 0.2867
| 1,053.3308
| 0.185132
| -383.23004
| -383.222212
| -383.221268
| -383.261753
| 32.211
|
CC12CN1CCC1NC21
|
CC12CN1CCC1NC12
| false
|
CC12CC1CCC1CC12
|
C1CN2CC2C2NC12
| 124.187
| 35.3067
| -0.1952
| 2
| 1
|
124,868
| 3.61268
| 1.18232
| 1.17261
| 6.1683
| 75.79
| -0.2456
| 0.0186
| 0.2641
| 1,134.1496
| 0.148914
| -398.132036
| -398.124023
| -398.123079
| -398.16504
| 30.267
|
CC1(CC1)N1C=NN=C1
|
CC1(n2cnnc2)CC1
| false
|
CC1(C2CCCC2)CC1
|
c1nncn1C1CC1
| 123.159
| 32.904
| 0.7871
| 3
| 0
|
32,600
| 2.68668
| 1.25658
| 0.92151
| 3.2225
| 79.01
| -0.1882
| 0.0345
| 0.2227
| 1,296.3729
| 0.15942
| -419.260341
| -419.250987
| -419.250043
| -419.29485
| 34.291
|
CCN1C=C(O)N=C1C
|
CCn1cc(O)nc1C
| false
|
CCC1CC(C)CC1C
|
c1c[nH]cn1
| 126.159
| 34.3028
| 0.91702
| 3
| 1
|
24,343
| 3.88265
| 1.59056
| 1.13834
| 2.0908
| 70.03
| -0.2173
| -0.0086
| 0.2087
| 977.2646
| 0.10424
| -436.71738
| -436.710918
| -436.709974
| -436.748895
| 24.617
|
C1OC=NC2=COC=C12
|
C1=Nc2cocc2CO1
| false
|
C1CCC2CCCC2C1
|
C1=Nc2cocc2CO1
| 123.111
| 31.649
| 1.4696
| 3
| 0
|
21,974
| 5.45754
| 1.65359
| 1.26907
| 3.8849
| 55.97
| -0.2652
| -0.082
| 0.1832
| 847.0352
| 0.072927
| -434.478256
| -434.47222
| -434.471276
| -434.508961
| 21.706
|
O=N(=O)C1=COC=C1
|
O=[N+]([O-])c1ccoc1
| false
|
CC(C)C1CCCC1
|
c1ccoc1
| 113.072
| 25.3624
| 1.1878
| 3
| 0
|
18,556
| 3.51722
| 1.96911
| 1.57502
| 2.8332
| 70.74
| -0.2349
| -0.0193
| 0.2156
| 861.6285
| 0.155498
| -347.833604
| -347.826716
| -347.825771
| -347.864938
| 27.019
|
O=C1CC2CCCC12
|
O=C1CC2CCCC12
| true
|
CC1CC2CCCC12
|
O=C1CC2CCCC12
| 110.156
| 30.455
| 1.3755
| 1
| 0
|
16,008
| 3.9035
| 1.73194
| 1.39229
| 0.2812
| 81.72
| -0.2204
| 0.0312
| 0.2516
| 961.4009
| 0.179647
| -311.880425
| -311.873259
| -311.872314
| -311.911477
| 29.194
|
C1CC11CCCC=C1
|
C1=CC2(CCC1)CC2
| false
|
C1CCC2(CC1)CC2
|
C1=CC2(CCC1)CC2
| 108.184
| 34.658
| 2.5067
| 0
| 0
|
115,150
| 2.84219
| 1.19102
| 0.9491
| 1.9093
| 78.48
| -0.2377
| -0.0277
| 0.2101
| 1,301.0827
| 0.182142
| -424.262494
| -424.253025
| -424.252081
| -424.297437
| 35.237
|
CCC1CCC(=O)C1O
|
CCC1CCC(=O)C1O
| true
|
CCC1CCC(C)C1C
|
O=C1CCCC1
| 128.171
| 34.0288
| 0.7364
| 2
| 1
|
72,689
| 2.27801
| 1.5516
| 1.46535
| 3.0237
| 72.44
| -0.2308
| -0.0428
| 0.188
| 1,025.1718
| 0.146083
| -439.047836
| -439.039208
| -439.038263
| -439.081212
| 31.962
|
CC12COC1(CN2)C=O
|
CC12COC1(C=O)CN2
| false
|
CCC12CCC1(C)CC2
|
C1OC2CNC12
| 127.143
| 31.1547
| -0.6838
| 3
| 1
|
96,777
| 1.98469
| 1.84923
| 1.09231
| 2.0236
| 76.47
| -0.258
| -0.0138
| 0.2441
| 1,103.1359
| 0.124083
| -396.891054
| -396.882756
| -396.881812
| -396.92425
| 30.137
|
CN=C1C(C#N)C2CN12
|
CN=C1C(C#N)C2CN12
| true
|
CCC1C(CC)C2CC12
|
N=C1CC2CN12
| 121.143
| 32.956
| -0.14772
| 2
| 0
|
64,352
| 2.5607
| 1.42384
| 1.14475
| 2.9593
| 71.42
| -0.2409
| -0.0278
| 0.2131
| 1,128.1732
| 0.158216
| -460.187097
| -460.178345
| -460.177401
| -460.220286
| 33.72
|
CC1(O)COCC(=O)C1
|
CC1(O)COCC(=O)C1
| true
|
CC1CCCC(C)(C)C1
|
O=C1CCCOC1
| 130.143
| 31.0668
| -0.2732
| 3
| 1
|
127,051
| 5.33389
| 0.7714
| 0.68681
| 3.6165
| 79.02
| -0.2303
| 0.0284
| 0.2587
| 1,641.4896
| 0.160342
| -419.222809
| -419.213731
| -419.212787
| -419.258243
| 32.041
|
CCOCC1=CC=NN1
|
CCOCc1ccn[nH]1
| false
|
CCCCC1CCCC1
|
c1cn[nH]c1
| 126.159
| 33.9177
| 0.9462
| 2
| 1
|
37,861
| 2.46917
| 2.18066
| 2.13336
| 1.6186
| 72.43
| -0.1631
| 0.0616
| 0.2248
| 817.0753
| 0.154269
| -398.066027
| -398.060034
| -398.05909
| -398.095936
| 26.29
|
N1C2C3NC4C1C4NC23
|
N1C2C3NC4C1C4NC23
| true
|
C1C2C3CC4C1C4CC23
|
N1C2C3NC4C1C4NC23
| 123.159
| 32.1351
| -1.9788
| 3
| 3
|
24,848
| 2.36049
| 1.74706
| 1.00399
| 2.3302
| 81.31
| -0.246
| -0.0881
| 0.1579
| 1,104.2383
| 0.115886
| -416.860954
| -416.853649
| -416.852705
| -416.893218
| 27.758
|
N=C1NC(=O)C=CC=C1
|
N=c1ccccc(=O)[nH]1
| false
|
CC1CCCCC(C)C1
|
N=c1ccccc(=O)[nH]1
| 122.127
| 32.9174
| -0.14563
| 2
| 2
|
122,145
| 2.52898
| 0.76984
| 0.67223
| 1.0979
| 87.47
| -0.2425
| 0.0828
| 0.3254
| 1,862.3624
| 0.225378
| -426.611195
| -426.599232
| -426.598288
| -426.64984
| 41.307
|
CCOCC(CC)OC
|
CCOCC(CC)OC
| true
|
CCCCC(CC)CC
| 132.203
| 37.581
| 1.4479
| 2
| 0
|
|
15,388
| 2.93844
| 1.52921
| 1.11892
| 4.1159
| 69.98
| -0.2609
| 0.0293
| 0.2901
| 1,087.0421
| 0.141103
| -363.858013
| -363.849493
| -363.848549
| -363.891659
| 30.233
|
CCOC1CC1C#N
|
CCOC1CC1C#N
| true
|
CCCC1CC1CC
|
C1CC1
| 111.144
| 29.134
| 0.93498
| 2
| 0
|
105,753
| 2.26676
| 1.45761
| 1.16796
| 2.9507
| 71.8
| -0.2858
| 0.0121
| 0.2979
| 1,134.0008
| 0.147357
| -439.098181
| -439.089264
| -439.08832
| -439.132417
| 32.09
|
CCC1(COCO1)C#N
|
CCC1(C#N)COCO1
| false
|
CCC1(CC)CCCC1
|
C1COCO1
| 127.143
| 30.539
| 0.66308
| 3
| 0
|
98,124
| 4.57202
| 0.85467
| 0.73493
| 2.669
| 76.15
| -0.2337
| -0.0462
| 0.1875
| 1,515.0433
| 0.13597
| -451.354326
| -451.344411
| -451.343467
| -451.390117
| 34.076
|
CNC(=N)C(=O)NC=N
|
CNC(=N)C(=O)NC=N
| true
|
CCCC(C)C(C)CC
| 128.135
| 33.7128
| -1.09366
| 3
| 4
|
|
38,861
| 2.77196
| 1.99387
| 1.85613
| 1.8444
| 72.89
| -0.2378
| 0.0819
| 0.3196
| 867.0872
| 0.163681
| -423.027357
| -423.021072
| -423.020128
| -423.05765
| 26.947
|
C1C2OC3CCC2C1O3
|
C1CC2C3CC2OC1O3
| false
|
C1CC2C3CC1CC2C3
|
C1CC2C3CC2OC1O3
| 126.155
| 30.875
| 0.9102
| 2
| 0
|
108,268
| 2.36789
| 1.75709
| 1.41918
| 2.1412
| 76.44
| -0.2243
| 0.0102
| 0.2345
| 1,013.9318
| 0.160513
| -419.167993
| -419.159816
| -419.158871
| -419.200562
| 31.396
|
COC12CNC1=NCC2
|
COC12CCN=C1NC2
| false
|
CCC12CCCC1CC2
|
C1CC2CNC2=N1
| 126.159
| 34.6617
| -0.223
| 3
| 1
|
127,727
| 3.35077
| 1.2501
| 0.92097
| 7.5788
| 75.69
| -0.249
| -0.0452
| 0.2038
| 1,218.8483
| 0.123437
| -434.084542
| -434.075664
| -434.07472
| -434.118601
| 30.618
|
CN1N=NC(C=O)=C1C
|
Cc1c(C=O)nnn1C
| false
|
CCC1CCC(C)C1C
|
c1c[nH]nn1
| 125.131
| 31.1275
| -0.06398
| 4
| 0
|
107,304
| 2.91818
| 1.21046
| 1.0136
| 1.8911
| 76.8
| -0.2366
| 0.0048
| 0.2414
| 1,240.5338
| 0.158258
| -423.018608
| -423.009838
| -423.008894
| -423.051991
| 33.338
|
CC1=CC2OC2(CO)C1
|
CC1=CC2OC2(CO)C1
| true
|
CCC12CC(C)CC1C2
|
C1=CC2OC2C1
| 126.155
| 33.0638
| 0.4663
| 2
| 1
|
69,325
| 2.77969
| 1.31032
| 1.24236
| 1.7398
| 84.7
| -0.2496
| 0.0821
| 0.3317
| 1,190.9497
| 0.204596
| -388.309297
| -388.299845
| -388.2989
| -388.34256
| 37.23
|
CC12CCC(C)(C)C1O2
|
CC1(C)CCC2(C)OC12
| false
|
CC1(C)CCC2(C)CC12
|
C1CC2OC2C1
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
98,364
| 4.26088
| 0.75939
| 0.68087
| 3.5525
| 73.58
| -0.2532
| -0.0236
| 0.2296
| 1,634.0337
| 0.155419
| -460.20912
| -460.198423
| -460.197479
| -460.246906
| 35.773
|
COC(=O)C(C)CC=O
|
COC(=O)C(C)CC=O
| true
|
CCCC(C)C(C)CC
| 130.143
| 31.861
| 0.3845
| 3
| 0
|
|
26,641
| 3.41329
| 1.26938
| 0.93087
| 1.3949
| 78.47
| -0.1931
| -0.0014
| 0.1917
| 1,187.0586
| 0.112646
| -416.7977
| -416.789063
| -416.788119
| -416.830526
| 32.874
|
NC1=C(N)C(=CO1)C#C
|
C#Cc1coc(N)c1N
| false
|
CCC1CCC(C)C1C
|
c1ccoc1
| 122.127
| 35.4678
| 0.4253
| 3
| 2
|
31,193
| 2.01418
| 1.6334
| 0.95437
| 4.3399
| 84.5
| -0.2095
| 0.0084
| 0.2179
| 1,225.2074
| 0.136246
| -380.889113
| -380.880332
| -380.879388
| -380.923318
| 32.376
|
CCC1=C(N=CN1)C#C
|
C#Cc1nc[nH]c1CC
| false
|
CCC1CCCC1CC
|
c1c[nH]cn1
| 120.155
| 35.9007
| 0.9534
| 1
| 1
|
109,641
| 2.31043
| 1.33895
| 1.09188
| 1.6782
| 72.23
| -0.2256
| 0.022
| 0.2476
| 1,171.8132
| 0.132113
| -458.883452
| -458.873785
| -458.872841
| -458.917578
| 35.667
|
COC1C(O)C1(O)C#C
|
C#CC1(O)C(O)C1OC
| false
|
CCC1C(C)C1(C)CC
|
C1CC1
| 128.127
| 30.5866
| -1.2598
| 3
| 2
|
74,324
| 5.1579
| 0.85227
| 0.77235
| 5.9455
| 79.98
| -0.2469
| 0.0025
| 0.2493
| 1,465.4986
| 0.147008
| -401.975302
| -401.966289
| -401.965345
| -402.009811
| 32.202
|
CC1=CC(CC#N)OC1
|
CC1=CC(CC#N)OC1
| true
|
CCCC1CCC(C)C1
|
C1=CCOC1
| 123.155
| 33.727
| 1.24518
| 2
| 0
|
67,109
| 2.60851
| 2.10153
| 1.75844
| 1.1391
| 70.94
| -0.2341
| 0.0648
| 0.2989
| 858.0064
| 0.136017
| -421.704612
| -421.697819
| -421.696874
| -421.735363
| 27.891
|
CC12C3OC11COC2C31
|
CC12C3OCC14OC2C34
| false
|
CC12C3CCC14CC2C34
|
C1OC2C3C4OC13C24
| 124.139
| 28.941
| 0.1725
| 2
| 0
|
81,171
| 2.53845
| 1.49552
| 1.33002
| 2.6076
| 72.2
| -0.2496
| -0.0361
| 0.2134
| 1,035.3178
| 0.148362
| -439.062421
| -439.054395
| -439.053451
| -439.095036
| 30.878
|
OC1C2CCC1(N2)C=O
|
O=CC12CCC(N1)C2O
| false
|
CCC12CCC(C1)C2C
|
C1CC2CC1N2
| 127.143
| 30.9595
| -0.9494
| 3
| 2
|
123,057
| 2.76351
| 1.01571
| 0.78497
| 3.09
| 76.05
| -0.2384
| 0.0743
| 0.3127
| 1,482.4823
| 0.18075
| -461.311798
| -461.301889
| -461.300945
| -461.347935
| 34.526
|
COCCOC1COC1
|
COCCOC1COC1
| true
|
CCCCCC1CCC1
|
C1COC1
| 132.159
| 32.435
| 0.0482
| 3
| 0
|
39,826
| 2.9406
| 1.49267
| 1.4697
| 2.8038
| 73.57
| -0.2489
| 0.07
| 0.3189
| 1,003.7798
| 0.161001
| -422.989218
| -422.981932
| -422.980988
| -423.020743
| 29.353
|
C1OC11C2CCCC1O2
|
C1CC2OC(C1)C21CO1
| false
|
C1CC2CC(C1)C21CC1
|
C1CC2OC(C1)C21CO1
| 126.155
| 31.195
| 0.7067
| 2
| 0
|
34,586
| 4.52245
| 1.00349
| 0.88346
| 1.7266
| 84.48
| -0.2314
| -0.0203
| 0.2112
| 1,297.749
| 0.134858
| -384.654312
| -384.646181
| -384.645237
| -384.687266
| 31.288
|
C#CC1=CCC2(CO2)C1
|
C#CC1=CCC2(CO2)C1
| true
|
CCC1CCC2(CC2)C1
|
C1=CCC2(C1)CO2
| 120.151
| 34.833
| 1.1088
| 1
| 0
|
89,650
| 4.90279
| 1.0291
| 0.98208
| 2.0523
| 68.41
| -0.2528
| 0.0537
| 0.3065
| 1,213.2699
| 0.13486
| -458.891968
| -458.883989
| -458.883045
| -458.924909
| 30.196
|
OC1CC2(OC12)C1CO1
|
OC1CC2(C3CO3)OC12
| false
|
CC1CC2(C3CC3)CC12
|
C1OC1C12CCC1O2
| 128.127
| 27.9678
| -0.7126
| 3
| 1
|
12,633
| 3.30152
| 1.82981
| 1.34614
| 1.3668
| 68.22
| -0.2577
| 0.0011
| 0.2588
| 930.9706
| 0.153999
| -384.943979
| -384.935955
| -384.935011
| -384.976076
| 31.079
|
CC1C(O)C=CC1O
|
CC1C(O)C=CC1O
| true
|
CC1CCC(C)C1C
|
C1=CCCC1
| 114.144
| 30.3176
| -0.0859
| 2
| 2
|
60,709
| 3.63538
| 0.62842
| 0.58272
| 2.2806
| 84
| -0.2478
| -0.0297
| 0.2181
| 1,884.5833
| 0.131479
| -384.635211
| -384.62468
| -384.623736
| -384.67388
| 35.817
|
CC(C=O)C#CCC#C
|
C#CCC#CC(C)C=O
| false
|
CCCCCC(C)CC
| 120.151
| 36.454
| 0.8481
| 1
| 0
|
|
119,914
| 2.65472
| 0.91324
| 0.83928
| 1.75
| 83.68
| -0.241
| 0.073
| 0.3141
| 1,538.5355
| 0.20224
| -425.401413
| -425.390216
| -425.389272
| -425.437891
| 40.314
|
COCC1C(C)C1(C)O
|
COCC1C(C)C1(C)O
| true
|
CCCC1C(C)C1(C)C
|
C1CC1
| 130.187
| 35.1538
| 0.6497
| 2
| 1
|
49,562
| 2.07903
| 1.89876
| 1.24617
| 2.2487
| 75.92
| -0.244
| -0.0262
| 0.2178
| 1,044.1055
| 0.14719
| -401.892492
| -401.884394
| -401.88345
| -401.926458
| 30.545
|
O=CC1C2CC2C11CN1
|
O=CC1C2CC2C12CN2
| false
|
CCC1C2CC2C12CC2
|
C1C2CC3(CN3)C12
| 123.155
| 31.8847
| -0.2068
| 2
| 1
|
127,636
| 2.48624
| 1.81431
| 1.06261
| 2.3295
| 79.86
| -0.2278
| -0.0514
| 0.1765
| 1,104.4709
| 0.136664
| -418.061043
| -418.052604
| -418.05166
| -418.09422
| 30.841
|
CN1N=CC=C(C)C1=O
|
Cc1ccnn(C)c1=O
| false
|
CC1CCCC(C)C1C
|
O=c1cccn[nH]1
| 124.143
| 34.215
| 0.08872
| 3
| 0
|
91,289
| 2.72409
| 1.52897
| 1.32108
| 2.9645
| 71.98
| -0.2595
| 0.0207
| 0.2802
| 1,025.5499
| 0.149121
| -439.093614
| -439.08584
| -439.084896
| -439.126699
| 30.115
|
OC1CC2OC(=N)CC12
|
N=C1CC2C(O)CC2O1
| false
|
CC1CC2CC(C)C2C1
|
N=C1CC2CCC2O1
| 127.143
| 31.3305
| 0.13337
| 3
| 2
|
65,472
| 2.77544
| 1.22783
| 1.07274
| 1.0546
| 85.75
| -0.2354
| 0.0877
| 0.323
| 1,273.5319
| 0.203145
| -388.258817
| -388.249036
| -388.248092
| -388.292994
| 38.329
|
CC1(CC1)OC1(C)CC1
|
CC1(OC2(C)CC2)CC1
| false
|
CC1(CC2(C)CC2)CC1
|
C1CC1OC1CC1
| 126.199
| 36.363
| 2.108
| 1
| 0
|
126,402
| 5.38878
| 0.89315
| 0.81658
| 4.0581
| 76.07
| -0.2791
| -0.0632
| 0.2159
| 1,395.8647
| 0.124945
| -434.094748
| -434.086446
| -434.085502
| -434.128843
| 29.179
|
CCC1=NN(C=O)N=C1
|
CCc1cnn(C=O)n1
| false
|
CCC1CCC(CC)C1
|
c1cn[nH]n1
| 125.131
| 31.5485
| -0.1212
| 4
| 0
|
116,171
| 2.86771
| 1.03099
| 0.80501
| 2.4726
| 82.53
| -0.247
| 0.0762
| 0.3232
| 1,476.1881
| 0.20629
| -425.438319
| -425.42872
| -425.427776
| -425.472756
| 36.415
|
COC1CCCC(O)C1
|
COC1CCCC(O)C1
| true
|
CCC1CCCC(C)C1
|
C1CCCCC1
| 130.187
| 35.2718
| 0.9363
| 2
| 1
|
9,727
| 3.48479
| 1.69599
| 1.56316
| 1.0297
| 66.06
| -0.2599
| 0.0316
| 0.2915
| 885.6754
| 0.129184
| -383.702932
| -383.69503
| -383.694086
| -383.735343
| 29.209
|
CC1(COCO1)C#C
|
C#CC1(C)COCO1
| false
|
CCC1(C)CCCC1
|
C1COCO1
| 112.128
| 29.142
| 0.3826
| 2
| 0
|
60,062
| 2.86771
| 1.06201
| 0.90934
| 2.179
| 82.09
| -0.2443
| 0.0669
| 0.3113
| 1,405.8599
| 0.202688
| -425.406169
| -425.395714
| -425.39477
| -425.442011
| 38.412
|
CC(C)OC1(C)COC1
|
CC(C)OC1(C)COC1
| true
|
CC(C)CC1(C)CCC1
|
C1COC1
| 130.187
| 35.445
| 1.2003
| 2
| 0
|
77,566
| 2.17645
| 1.41191
| 1.27675
| 0.2644
| 92.64
| -0.2409
| 0.0816
| 0.3225
| 1,229.6512
| 0.227042
| -352.347041
| -352.336769
| -352.335825
| -352.380977
| 40.255
|
CC1C2(C)CC2C1(C)C
|
CC1C(C)(C)C2CC12C
| false
|
CC1C(C)(C)C2CC12C
|
C1CC2CC12
| 124.227
| 39.159
| 2.6885
| 0
| 0
|
22,390
| 2.75184
| 1.53509
| 1.15689
| 1.3568
| 71.91
| -0.2371
| 0.0055
| 0.2426
| 1,059.1525
| 0.136691
| -455.061988
| -455.054242
| -455.053298
| -455.093953
| 30.735
|
ON=C1CN2CC1(O)C2
|
ON=C1CN2CC1(O)C2
| true
|
CCC1CC2CC1(C)C2
|
N=C1CN2CC1C2
| 128.131
| 30.6113
| -1.1231
| 4
| 2
|
13,386
| 5.7289
| 1.08275
| 0.96461
| 0.8869
| 77.02
| -0.2371
| 0.0277
| 0.2647
| 1,256.9452
| 0.177026
| -349.013268
| -349.004802
| -349.003858
| -349.047023
| 30.901
|
CCOC1CC=CC1
|
CCOC1CC=CC1
| true
|
CCCC1CCCC1
|
C1=CCCC1
| 112.172
| 33.788
| 1.7415
| 1
| 0
|
20,380
| 4.72852
| 2.00128
| 1.44976
| 3.5441
| 66.41
| -0.2388
| -0.0055
| 0.2333
| 827.7506
| 0.122199
| -362.665741
| -362.659688
| -362.658744
| -362.696014
| 23.287
|
C1CC2=C(C1)C=NO2
|
c1noc2c1CCC2
| false
|
C1CC2CCCC2C1
|
c1noc2c1CCC2
| 109.128
| 28.528
| 1.1633
| 2
| 0
|
66,433
| 2.57606
| 1.67545
| 1.3456
| 1.4166
| 79.72
| -0.2078
| 0.0683
| 0.2761
| 1,047.2539
| 0.156767
| -385.786598
| -385.777942
| -385.776998
| -385.819176
| 33.763
|
CC12C3C1C1(C)C3C21O
|
CC12C3C1C1(C)C3C21O
| true
|
CC12C3C1C1(C)C3C21C
|
C12C3C1C1C2C31
| 122.167
| 31.6338
| 0.6331
| 1
| 1
|
6,867
| 3.28322
| 1.74685
| 1.53584
| 1.9773
| 70.58
| -0.2398
| 0.0625
| 0.3023
| 932.7515
| 0.177734
| -386.155699
| -386.147691
| -386.146747
| -386.187271
| 31.806
|
CC1(O)CCOCC1
|
CC1(O)CCOCC1
| true
|
CC1(C)CCCCC1
|
C1CCOCC1
| 116.16
| 30.6768
| 0.5478
| 2
| 1
|
18,704
| 3.21374
| 2.15064
| 1.49897
| 1.8161
| 72.09
| -0.2464
| 0.0175
| 0.2639
| 870.7256
| 0.1559
| -347.804044
| -347.796981
| -347.796037
| -347.834997
| 28.269
|
OC1C=CCC2CC12
|
OC1C=CCC2CC12
| true
|
CC1CCCC2CC12
|
C1=CCC2CC2C1
| 110.156
| 31.3608
| 0.9433
| 1
| 1
|
77,774
| 2.44247
| 1.64899
| 1.36809
| 4.4499
| 78.22
| -0.2449
| -0.05
| 0.1949
| 1,033.1107
| 0.147193
| -401.969587
| -401.961263
| -401.960319
| -402.002078
| 31.868
|
CC1N2C(=O)C=CC12C
|
CC1N2C(=O)C=CC12C
| true
|
CC1CCC2(C)C(C)C12
|
O=C1C=CC2CN12
| 123.155
| 33.853
| 0.5456
| 1
| 0
|
21,190
| 6.74577
| 1.29436
| 1.10709
| 3.6789
| 68
| -0.2096
| 0.0434
| 0.2529
| 1,072.1866
| 0.132108
| -376.135959
| -376.127771
| -376.126827
| -376.168604
| 29
|
CNC1=NC(C)=NN1
|
CNc1nc(C)n[nH]1
| false
|
CCC1CCC(C)C1
|
c1nc[nH]n1
| 112.136
| 30.6664
| 0.15482
| 3
| 2
|
50,648
| 3.28797
| 1.11182
| 0.87194
| 2.5713
| 69.47
| -0.26
| -0.0391
| 0.2208
| 1,264.3968
| 0.135915
| -459.015318
| -459.006997
| -459.006052
| -459.049095
| 29.962
|
O=CC1CCOC(=O)C1
|
O=CC1CCOC(=O)C1
| true
|
CCC1CCCC(C)C1
|
O=C1CCCCO1
| 128.127
| 29.747
| 0.1385
| 3
| 0
|
23,086
| 3.26621
| 1.26734
| 1.16167
| 0.725
| 72.84
| -0.2253
| 0.0228
| 0.2481
| 1,086.0982
| 0.123752
| -437.776686
| -437.768993
| -437.768049
| -437.808684
| 30.325
|
ON=C1C2C3CC1C23O
|
ON=C1C2CC3C1C23O
| false
|
CCC1C2CC3C1C23C
|
N=C1C2CC3C1C23
| 125.127
| 29.2583
| -0.1728
| 3
| 2
|
122,560
| 4.69911
| 0.73842
| 0.70091
| 1.2803
| 79.64
| -0.235
| 0.073
| 0.308
| 1,690.9913
| 0.181091
| -424.17101
| -424.161666
| -424.160722
| -424.206345
| 33.998
|
CCOCC1OC2CC12
|
CCOCC1OC2CC12
| true
|
CCCCC1CC2CC12
|
C1OC2CC12
| 128.171
| 33.261
| 0.8102
| 2
| 0
|
51,150
| 3.16474
| 1.15734
| 0.94277
| 3.3345
| 65.6
| -0.2592
| -0.0345
| 0.2247
| 1,194.5432
| 0.110679
| -457.763306
| -457.755157
| -457.754212
| -457.797399
| 28.936
|
O=CCC12CC1OC2=O
|
O=CCC12CC1OC2=O
| true
|
CCCC12CC1CC2C
|
O=C1OC2CC12
| 126.111
| 27.611
| -0.1091
| 3
| 0
|
25,806
| 3.94975
| 1.06592
| 0.8527
| 4.7583
| 81.14
| -0.2109
| -0.0149
| 0.196
| 1,322.5255
| 0.137434
| -418.090558
| -418.081889
| -418.080945
| -418.124172
| 32.209
|
CC1=CC=C(N1)C(N)=O
|
Cc1ccc(C(N)=O)[nH]1
| false
|
CC1CCC(C(C)C)C1
|
c1cc[nH]c1
| 124.143
| 34.0476
| 0.42202
| 1
| 2
|
111,693
| 2.38841
| 1.47501
| 1.27745
| 2.1492
| 78.89
| -0.2318
| 0.0743
| 0.3061
| 1,135.3814
| 0.182332
| -424.205893
| -424.196898
| -424.195954
| -424.239553
| 33.636
|
COC1C2COC(C)C12
|
COC1C2COC(C)C21
| false
|
CCC1C2CCC(C)C12
|
C1OCC2CC12
| 128.171
| 33.191
| 0.6661
| 2
| 0
|
95,931
| 2.35521
| 1.45634
| 1.27491
| 2.1367
| 68.88
| -0.2494
| 0.0021
| 0.2515
| 1,059.7761
| 0.136589
| -455.141441
| -455.132692
| -455.131748
| -455.175183
| 32.546
|
NC1COCC1(O)C#N
|
N#CC1(O)COCC1N
| false
|
CCC1(C)CCCC1C
|
C1CCOC1
| 128.131
| 29.3572
| -1.40142
| 4
| 2
|
99,037
| 5.25322
| 0.74499
| 0.65861
| 1.9202
| 75.08
| -0.231
| -0.0132
| 0.2178
| 1,666.3935
| 0.146523
| -472.445339
| -472.435202
| -472.434258
| -472.480991
| 35.879
|
CN=C(N)NC(=O)CO
|
CN=C(N)NC(=O)CO
| true
|
CCC(C)CC(C)CC
| 131.135
| 32.7749
| -1.9606
| 3
| 3
|
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