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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
43,663
| 3.22818
| 1.32149
| 1.0438
| 4.6809
| 58.4
| -0.2917
| -0.0814
| 0.2103
| 1,063.0838
| 0.06429
| -492.51476
| -492.507342
| -492.506398
| -492.54742
| 26.383
|
O=C1OC(OC1=O)C#C
|
C#CC1OC(=O)C(=O)O1
| false
|
CCC1CC(C)C(C)C1
|
O=C1OCOC1=O
| 126.067
| 24.805
| -0.9543
| 4
| 0
|
87,274
| 2.14805
| 1.57418
| 1.04264
| 2.6672
| 67.53
| -0.2563
| -0.058
| 0.1983
| 1,146.9143
| 0.121694
| -475.047183
| -475.038012
| -475.037068
| -475.081335
| 33.128
|
CC1OC1(C=O)C(N)=O
|
CC1OC1(C=O)C(N)=O
| true
|
CCC1(C(C)C)CC1C
|
C1CO1
| 129.115
| 28.5364
| -1.1719
| 3
| 1
|
9,144
| 4.84328
| 0.74739
| 0.67817
| 1.1205
| 73.54
| -0.2507
| 0.0345
| 0.2852
| 1,635.1935
| 0.151211
| -384.901244
| -384.891033
| -384.890089
| -384.938147
| 34.605
|
CC(CO)C#CCO
|
CC(C#CCO)CO
| false
|
CCCCC(C)CC
| 114.144
| 31.1116
| -0.3895
| 2
| 2
|
|
130,916
| 2.31933
| 1.61169
| 0.95091
| 0.1406
| 60.96
| -0.3049
| -0.1213
| 0.1836
| 1,079.2258
| 0.053361
| -467.563485
| -467.556318
| -467.555374
| -467.595943
| 24.396
|
O=CC1=NON=C1C#N
|
N#Cc1nonc1C=O
| false
|
CCC1CCCC1CC
|
c1cnon1
| 123.071
| 24.4005
| -0.24622
| 5
| 0
|
1,789
| 3.56238
| 2.03715
| 1.65911
| 1.2653
| 67.57
| -0.2502
| 0.0829
| 0.3331
| 854.3306
| 0.169908
| -310.909223
| -310.900761
| -310.899817
| -310.941389
| 31.495
|
CCC1(C)CC1O
|
CCC1(C)CC1O
| true
|
CCC1(C)CC1C
|
C1CC1
| 100.161
| 29.0218
| 1.1673
| 1
| 1
|
8,380
| 4.37741
| 1.22564
| 1.12593
| 0.1203
| 83.25
| -0.2504
| 0.0912
| 0.3417
| 1,187.4487
| 0.199592
| -313.056452
| -313.047642
| -313.046698
| -313.089653
| 33.706
|
CC1CC11CC(C)C1
|
CC1CC2(C1)CC2C
| false
|
CC1CC2(C1)CC2C
|
C1CC2(C1)CC2
| 110.2
| 34.612
| 2.4425
| 0
| 0
|
11,753
| 4.83846
| 1.26934
| 1.17757
| 1.4485
| 75.26
| -0.2444
| 0.0776
| 0.322
| 1,099.9881
| 0.176687
| -348.979809
| -348.971389
| -348.970445
| -349.012498
| 32.09
|
CCC12CC1C(O)C2
|
CCC12CC(O)C1C2
| false
|
CCC12CC(C)C1C2
|
C1CC2CC12
| 112.172
| 31.4548
| 1.1673
| 1
| 1
|
28,523
| 3.18533
| 1.44174
| 0.99444
| 2.4244
| 76
| -0.1825
| -0.0193
| 0.1632
| 1,117.7781
| 0.115144
| -450.195068
| -450.187218
| -450.186274
| -450.226903
| 31.042
|
NC1=CN=C(N)C(O)=N1
|
Nc1cnc(N)c(O)n1
| false
|
CC1CCC(C)C(C)C1
|
c1cnccn1
| 126.119
| 32.5216
| -0.6534
| 5
| 3
|
111,840
| 2.58988
| 1.5097
| 1.35641
| 2.9323
| 71.42
| -0.2414
| 0.0116
| 0.253
| 1,025.6206
| 0.150088
| -439.071
| -439.063101
| -439.062156
| -439.103824
| 29.854
|
OCC1C2COC=NC12
|
OCC1C2COC=NC12
| true
|
CCC1C2CCCCC12
|
C1=NC2CC2CO1
| 127.143
| 32.2978
| -0.3482
| 3
| 1
|
113,947
| 3.40539
| 0.78393
| 0.70474
| 1.1147
| 91.15
| -0.2199
| 0.0868
| 0.3067
| 1,732.4541
| 0.216955
| -368.370422
| -368.360457
| -368.359513
| -368.406085
| 37.247
|
CCN1CC1CC1CC1
|
CCN1CC1CC1CC1
| true
|
CCC1CC1CC1CC1
|
C1CC1CC1CN1
| 125.215
| 38.376
| 1.4906
| 1
| 0
|
130,913
| 2.75592
| 1.5885
| 1.00768
| 4.2927
| 64.93
| -0.2555
| -0.1048
| 0.1507
| 1,055.2654
| 0.076682
| -472.611342
| -472.604009
| -472.603064
| -472.643993
| 25.981
|
O=CC1=NOC=CC1=O
|
O=Cc1noccc1=O
| false
|
CCC1CCCCC1C
|
O=c1cconc1
| 125.083
| 28.1605
| -0.1527
| 4
| 0
|
31,559
| 3.21486
| 1.15701
| 0.86464
| 1.04
| 81.35
| -0.1814
| 0.044
| 0.2254
| 1,360.7268
| 0.157218
| -423.060584
| -423.050654
| -423.04971
| -423.097247
| 34.733
|
COC1=CC(C)=C(C)O1
|
COc1cc(C)c(C)o1
| false
|
CCC1CC(C)C(C)C1
|
c1ccoc1
| 126.155
| 34.734
| 1.90504
| 2
| 0
|
47,962
| 2.5127
| 0.81702
| 0.65343
| 2.0605
| 71.87
| -0.2912
| -0.0927
| 0.1985
| 1,587.4892
| 0.073775
| -435.463272
| -435.453798
| -435.452854
| -435.500907
| 29.961
|
O=CC#CC(C=O)C#N
|
N#CC(C#CC=O)C=O
| false
|
CCCCC(CC)CC
| 121.095
| 29.007
| -0.47262
| 3
| 0
|
|
114,630
| 1.8755
| 1.72969
| 1.07309
| 2.195
| 79.11
| -0.2379
| 0.0685
| 0.3063
| 1,198.9459
| 0.181343
| -424.177714
| -424.168226
| -424.167282
| -424.211943
| 35.404
|
COC12CC1CC2CO
|
COC12CC1CC2CO
| true
|
CCC1CC2CC12CC
|
C1CC2CC12
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
15,481
| 3.0933
| 2.11132
| 1.49041
| 2.7539
| 55.59
| -0.2752
| -0.0124
| 0.2628
| 813.7372
| 0.083264
| -418.465975
| -418.459045
| -418.458101
| -418.497536
| 24.652
|
O=C1OCOC1C#C
|
C#CC1OCOC1=O
| false
|
CCC1CCCC1C
|
O=C1COCO1
| 112.084
| 24.665
| -0.4809
| 3
| 0
|
9,782
| 2.89974
| 1.57939
| 1.39994
| 3.9251
| 75.05
| -0.288
| 0.0351
| 0.3231
| 1,005.2221
| 0.164511
| -327.939969
| -327.931107
| -327.930162
| -327.973078
| 32.876
|
CC(C#N)C1(C)CC1
|
CC(C#N)C1(C)CC1
| true
|
CCC(C)C1(C)CC1
|
C1CC1
| 109.172
| 32.118
| 1.94618
| 1
| 0
|
102,402
| 1.85683
| 1.4458
| 1.11672
| 2.7972
| 74.85
| -0.2481
| -0.042
| 0.2061
| 1,232.7566
| 0.178734
| -461.35557
| -461.34477
| -461.343825
| -461.391174
| 38.671
|
CCC(CO)(OC)C=O
|
CCC(C=O)(CO)OC
| false
|
CCC(CC)(CC)CC
| 132.159
| 33.1808
| -0.0272
| 3
| 1
|
|
129,310
| 3.51804
| 1.452
| 1.10883
| 1.3796
| 76.45
| -0.2681
| -0.1093
| 0.1589
| 1,022.8021
| 0.08827
| -448.86089
| -448.853365
| -448.852421
| -448.89323
| 27.822
|
N=C1ON=NC(=N)C=C1
|
N=c1ccc(=N)onn1
| false
|
CC1CCCC(C)CC1
|
N=c1ccc(=N)onn1
| 124.103
| 26.0074
| -0.97146
| 5
| 2
|
17,289
| 3.05156
| 2.41239
| 1.84398
| 1.6665
| 73.87
| -0.2182
| 0.0762
| 0.2943
| 816.6142
| 0.166534
| -327.859402
| -327.852465
| -327.851521
| -327.889873
| 28.493
|
CC12CCC1N1CC21
|
CC12CCC1N1CC12
| false
|
CC12CCC1C1CC12
|
C1CC2C1C1CN21
| 109.172
| 31.623
| 0.8529
| 1
| 0
|
16,144
| 4.12978
| 1.82379
| 1.51674
| 3.3866
| 59.01
| -0.248
| -0.0263
| 0.2217
| 822.6601
| 0.106519
| -419.653295
| -419.646534
| -419.64559
| -419.684368
| 24.951
|
O=CC12CC1OCO2
|
O=CC12CC1OCO2
| true
|
CCC12CCCC1C2
|
C1OC2CC2O1
| 114.1
| 24.237
| -0.2993
| 3
| 0
|
52,695
| 3.71722
| 0.67023
| 0.61884
| 3.4892
| 85.19
| -0.2367
| 0.0297
| 0.2664
| 1,855.2051
| 0.167853
| -403.171042
| -403.159545
| -403.158601
| -403.210509
| 38.988
|
CC#CC(C)CC(N)=O
|
CC#CC(C)CC(N)=O
| true
|
CCCC(C)CC(C)C
| 125.171
| 36.4254
| 0.5212
| 1
| 1
|
|
42,882
| 2.15598
| 1.71065
| 1.49171
| 2.7744
| 81.23
| -0.2302
| -0.0133
| 0.2169
| 1,039.7664
| 0.185593
| -387.117869
| -387.110184
| -387.10924
| -387.149686
| 31.22
|
O=C1C2CC1CCCC2
|
O=C1C2CCCCC1C2
| false
|
CC1C2CCCCC1C2
|
O=C1C2CCCCC1C2
| 124.183
| 35.072
| 1.7656
| 1
| 0
|
68,480
| 2.72861
| 1.69345
| 1.30859
| 1.8819
| 77.82
| -0.2487
| 0.0792
| 0.3279
| 1,047.4008
| 0.184274
| -424.219549
| -424.211787
| -424.210843
| -424.251102
| 32.072
|
CC12CC(C1)COCO2
|
CC12CC(COCO1)C2
| false
|
CC12CCCCC(C1)C2
|
C1OCC2CC(C2)O1
| 128.171
| 33.033
| 1.1594
| 2
| 0
|
82,224
| 2.41533
| 2.00628
| 1.47127
| 1.489
| 76.65
| -0.235
| 0.0683
| 0.3033
| 970.5039
| 0.174033
| -403.112704
| -403.105482
| -403.104538
| -403.143912
| 29.998
|
CC1C2NC2C2CC1O2
|
CC1C2CC(O2)C2NC12
| false
|
CC1C2CC(C2)C2CC12
|
C1C2CC(O2)C2NC12
| 125.171
| 33.1537
| 0.134
| 2
| 1
|
62,792
| 2.89292
| 1.28297
| 1.15102
| 2.1293
| 78.99
| -0.2385
| 0.0706
| 0.3091
| 1,178.5664
| 0.179784
| -424.19674
| -424.187217
| -424.186272
| -424.229884
| 37.748
|
CC1(O)C2CC(C)(O)C12
|
CC1(O)CC2C1C2(C)O
| false
|
CC1(C)CC2C1C2(C)C
|
C1CC2CC12
| 128.171
| 32.8446
| 0.1381
| 2
| 2
|
111,797
| 3.00167
| 1.34809
| 1.28884
| 1.4513
| 81.73
| -0.2369
| 0.0113
| 0.2481
| 1,120.9363
| 0.1847
| -387.091117
| -387.083262
| -387.082317
| -387.123413
| 31.593
|
CCC1C2COC1C=C2
|
CCC1C2C=CC1OC2
| false
|
CCC1C2CCC1CC2
|
C1=CC2CC1CO2
| 124.183
| 36.151
| 1.5974
| 1
| 0
|
101,879
| 3.33817
| 0.6765
| 0.5824
| 4.8279
| 81.36
| -0.2426
| 0.0276
| 0.2702
| 1,896.3259
| 0.180695
| -420.400447
| -420.389568
| -420.388624
| -420.437576
| 37.516
|
COC(C)CNCC#N
|
COC(C)CNCC#N
| true
|
CCCCCC(C)CC
| 128.175
| 34.9537
| 0.13448
| 3
| 1
|
|
15,251
| 2.54675
| 1.7752
| 1.40818
| 1.5051
| 73.7
| -0.229
| -0.0342
| 0.1948
| 1,000.4869
| 0.16362
| -365.042698
| -365.033663
| -365.032719
| -365.076276
| 32.383
|
CCC1C(C=O)N1C
|
CCC1C(C=O)N1C
| true
|
CCC1C(C)C1CC
|
C1CN1
| 113.16
| 31.694
| 0.2779
| 2
| 0
|
119,637
| 4.42172
| 0.98168
| 0.94392
| 1.4773
| 81.92
| -0.2261
| 0.0783
| 0.3044
| 1,356.1281
| 0.18221
| -387.032088
| -387.023656
| -387.022712
| -387.065463
| 32.802
|
CCCC12CC3C(O1)C23
|
CCCC12CC3C(O1)C32
| false
|
CCCC12CC3C(C1)C32
|
C1C2OC3C1C23
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
111,599
| 4.25
| 1.30267
| 1.25587
| 1.736
| 75.15
| -0.2341
| 0.0806
| 0.3147
| 1,072.4269
| 0.160464
| -422.968076
| -422.960704
| -422.95976
| -423.000254
| 28.951
|
COC1C2OC3CC2C13
|
COC1C2OC3CC2C31
| false
|
CCC1C2CC3CC2C31
|
C1C2OC3CC2C13
| 126.155
| 31.055
| 0.4185
| 2
| 0
|
29,479
| 3.13798
| 1.66778
| 1.10383
| 1.8801
| 77.99
| -0.2044
| -0.0187
| 0.1857
| 1,054.4952
| 0.125984
| -400.788274
| -400.781073
| -400.780128
| -400.819831
| 27.739
|
CC1=CCC2=C1OC=N2
|
CC1=CCc2ncoc21
| false
|
CC1CCC2CCCC12
|
C1=Cc2ocnc2C1
| 121.139
| 33.858
| 1.634
| 2
| 0
|
122,392
| 4.82476
| 0.62278
| 0.58572
| 2.8958
| 85.31
| -0.2587
| 0.0311
| 0.2898
| 1,965.0425
| 0.193526
| -404.364253
| -404.354356
| -404.353412
| -404.400259
| 35.834
|
CCCCC1CC(=N)O1
|
CCCCC1CC(=N)O1
| true
|
CCCCC1CC(C)C1
|
N=C1CCO1
| 127.187
| 36.7417
| 1.94277
| 2
| 1
|
63,627
| 2.82156
| 1.1465
| 1.1055
| 2.7166
| 82.87
| -0.24
| 0.0718
| 0.3118
| 1,274.2087
| 0.191851
| -404.315118
| -404.305172
| -404.304228
| -404.349507
| 37.714
|
CC1(C)NC1C1(C)CO1
|
CC1(C)NC1C1(C)CO1
| true
|
CC1(C)CC1C1(C)CC1
|
C1NC1C1CO1
| 127.187
| 35.3597
| 0.5257
| 2
| 1
|
82,013
| 2.50476
| 1.46216
| 1.29135
| 3.2755
| 73.17
| -0.2459
| 0.0112
| 0.257
| 1,050.2972
| 0.136111
| -417.979713
| -417.97113
| -417.970185
| -418.012534
| 32.769
|
NC1C2CC2C1(O)C#N
|
N#CC1(O)C(N)C2CC21
| false
|
CCC1(C)C(C)C2CC21
|
C1CC2CC12
| 124.143
| 30.1352
| -0.78192
| 3
| 2
|
82,304
| 2.36381
| 1.63105
| 1.2905
| 1.7939
| 80.3
| -0.2316
| 0.0728
| 0.3045
| 1,099.5326
| 0.194533
| -404.330909
| -404.322059
| -404.321114
| -404.363557
| 35.758
|
CC1C2CN2CC1(C)O
|
CC1C2CN2CC1(C)O
| true
|
CC1C2CC2CC1(C)C
|
C1CC2CN2C1
| 127.187
| 35.1488
| 0.0713
| 2
| 1
|
62,648
| 2.86246
| 1.74676
| 1.26251
| 2.2018
| 72.1
| -0.2467
| 0.0557
| 0.3024
| 1,007.2578
| 0.146368
| -438.990153
| -438.98218
| -438.981236
| -439.02189
| 32.311
|
CC1(O)C2N3CC2(O)C13
|
CC1(O)C2N3CC2(O)C31
| false
|
CC1(C)C2C3CC2(C)C31
|
C1C2C3CN2C13
| 127.143
| 29.8556
| -1.4515
| 3
| 2
|
129,339
| 5.95911
| 0.9954
| 0.85293
| 6.3272
| 60.37
| -0.2598
| -0.0293
| 0.2305
| 1,229.1122
| 0.077639
| -505.951603
| -505.944084
| -505.943139
| -505.984369
| 26.529
|
N=CNC1=NOC(=O)O1
|
N=CNc1noc(=O)o1
| false
|
CCCC1CCC(C)C1
|
O=c1ocno1
| 129.075
| 27.4454
| -0.35323
| 5
| 2
|
89,655
| 3.04869
| 1.30223
| 1.06999
| 1.7789
| 76.41
| -0.2443
| 0.0142
| 0.2585
| 1,145.4835
| 0.132936
| -421.761023
| -421.752135
| -421.751191
| -421.794261
| 33.827
|
CC12OC1(CC2O)C#C
|
C#CC12CC(O)C1(C)O2
| false
|
CCC12CC(C)C1(C)C2
|
C1CC2OC12
| 124.139
| 31.6778
| -0.0881
| 2
| 1
|
29,087
| 3.08622
| 1.44433
| 0.98996
| 4.1977
| 78.09
| -0.2045
| -0.031
| 0.1735
| 1,150.9469
| 0.125699
| -434.099091
| -434.090939
| -434.089995
| -434.131885
| 30.811
|
CC1=COC(=N)C(=N)N1
|
Cc1coc(=N)c(=N)[nH]1
| false
|
CC1CCC(C)C(C)C1
|
N=c1[nH]ccoc1=N
| 125.131
| 29.5051
| -0.12494
| 3
| 3
|
124,859
| 3.61927
| 1.27449
| 1.0249
| 0.5918
| 77.54
| -0.2398
| -0.0023
| 0.2375
| 1,167.0819
| 0.149806
| -398.128955
| -398.120964
| -398.12002
| -398.161893
| 30.432
|
CC1(CC1)C1=NNN=C1
|
CC1(c2cn[nH]n2)CC1
| false
|
CC1(C2CCCC2)CC1
|
c1n[nH]nc1C1CC1
| 123.159
| 32.9687
| 0.8562
| 2
| 1
|
84,660
| 2.30402
| 1.79937
| 1.31123
| 2.8565
| 75.8
| -0.2397
| -0.0057
| 0.234
| 1,023.5126
| 0.160886
| -423.019089
| -423.010982
| -423.010038
| -423.051404
| 32.307
|
OC1C=CC2CC2C1O
|
OC1C=CC2CC2C1O
| true
|
CC1CCC2CC2C1C
|
C1=CC2CC2CC1
| 126.155
| 32.7506
| -0.0859
| 2
| 2
|
112,957
| 3.7481
| 0.79631
| 0.72778
| 6.4666
| 69.19
| -0.2603
| 0.0138
| 0.2741
| 1,547.8865
| 0.146486
| -476.207233
| -476.197675
| -476.196731
| -476.243596
| 33.959
|
[NH3+]CC1CC(O1)C([O-])=O
|
[NH3+]CC1CC(C(=O)[O-])O1
| false
|
CCC1CC(C(C)C)C1
|
C1COC1
| 131.131
| 26.0401
| -2.8643
| 3
| 1
|
31,724
| 6.00334
| 0.83637
| 0.74976
| 1.9657
| 81.84
| -0.1646
| 0.0549
| 0.2194
| 1,540.4866
| 0.159576
| -419.215824
| -419.206289
| -419.205345
| -419.250485
| 34.696
|
CNC1=CC(NC)=CO1
|
CNc1coc(NC)c1
| false
|
CCC1CCC(CC)C1
|
c1ccoc1
| 126.159
| 37.8014
| 1.363
| 3
| 2
|
49,195
| 4.24255
| 1.10426
| 0.98507
| 3.4018
| 80.73
| -0.2231
| -0.0611
| 0.162
| 1,212.1958
| 0.149118
| -401.945365
| -401.937748
| -401.936804
| -401.977838
| 28.918
|
O=CC1=CC2CCN2C1
|
O=CC1=CC2CCN2C1
| true
|
CCC1CC2CCC2C1
|
C1=CC2CCN2C1
| 123.155
| 34.125
| 0.1996
| 2
| 0
|
133,044
| 5.02661
| 0.97496
| 0.82232
| 2.7811
| 77.46
| -0.201
| -0.0205
| 0.1804
| 1,319.7644
| 0.125269
| -442.09097
| -442.082994
| -442.08205
| -442.123704
| 29.82
|
CNC1=NC=C(F)C=C1
|
CNc1ccc(F)cn1
| false
|
CCC1CCC(C)CC1
|
c1ccncc1
| 126.134
| 33.7417
| 1.2624
| 2
| 1
|
78,275
| 2.56081
| 1.42803
| 1.14418
| 1.2914
| 80.12
| -0.216
| 0.0613
| 0.2773
| 1,172.9335
| 0.16918
| -403.058524
| -403.04952
| -403.048576
| -403.091466
| 34.911
|
CC1C2N1C1C(O)C21C
|
CC1C2N1C1C(O)C21C
| true
|
CC1C2C1C1(C)C(C)C21
|
C1C2C1N1CC21
| 125.171
| 32.9908
| -0.1779
| 2
| 1
|
83,558
| 2.97164
| 1.34217
| 1.15789
| 1.7692
| 81.06
| -0.2514
| 0.051
| 0.3024
| 1,120.8519
| 0.160138
| -385.845506
| -385.837467
| -385.836523
| -385.87762
| 32.388
|
OC1C2CCC1C2C#C
|
C#CC1C2CCC1C2O
| false
|
CCC1C2CCC1C2C
|
C1CC2CC1C2
| 122.167
| 34.5438
| 0.6365
| 1
| 1
|
76,345
| 2.30837
| 1.35433
| 0.97579
| 4.1257
| 84.06
| -0.2367
| 0.0241
| 0.2608
| 1,294.0617
| 0.192901
| -404.375543
| -404.36537
| -404.364426
| -404.41116
| 37.005
|
CC1C(C)N(C=O)C1C
|
CC1C(C)N(C=O)C1C
| true
|
CCC1C(C)C(C)C1C
|
C1CNC1
| 127.187
| 35.991
| 0.8715
| 1
| 0
|
32,399
| 6.47294
| 0.86848
| 0.76941
| 5.0937
| 73.79
| -0.2413
| -0.0375
| 0.2038
| 1,371.295
| 0.102312
| -432.911058
| -432.902863
| -432.901919
| -432.944683
| 28.938
|
OCC1=CNC(=N1)C#N
|
N#Cc1nc(CO)c[nH]1
| false
|
CCC1CCC(CC)C1
|
c1c[nH]cn1
| 123.115
| 29.2255
| -0.22632
| 3
| 2
|
79,963
| 1.79815
| 1.73216
| 1.52957
| 0.2003
| 90.4
| -0.2203
| 0.0219
| 0.2421
| 1,117.8136
| 0.205736
| -351.16317
| -351.153941
| -351.152997
| -351.196122
| 36.588
|
CC1C2C=CC(C)C12C
|
CC1C=CC2C(C)C12C
| false
|
CC1CCC2C(C)C12C
|
C1=CC2CC2C1
| 122.211
| 39.065
| 2.4645
| 0
| 0
|
68,220
| 3.46284
| 1.30394
| 1.22594
| 1.3355
| 82.22
| -0.2514
| 0.0777
| 0.3291
| 1,114.7385
| 0.184008
| -387.06917
| -387.061437
| -387.060493
| -387.100786
| 32.592
|
OC12CC(C1)C1(CC1)C2
|
OC12CC(C1)C1(CC1)C2
| true
|
CC12CC(C1)C1(CC1)C2
|
C1C2CC1C1(CC1)C2
| 124.183
| 33.9578
| 1.3114
| 1
| 1
|
85,057
| 2.1977
| 1.54199
| 1.14721
| 3.2091
| 82.67
| -0.25
| 0.0331
| 0.2831
| 1,188.1357
| 0.194482
| -404.38626
| -404.376778
| -404.375834
| -404.420109
| 36.256
|
CC1OC(=N)C(C)C1C
|
CC1OC(=N)C(C)C1C
| true
|
CC1CC(C)C(C)C1C
|
N=C1CCCO1
| 127.187
| 36.6017
| 1.65457
| 2
| 1
|
114,233
| 3.27769
| 0.92694
| 0.8721
| 2.8142
| 79.24
| -0.2538
| 0.073
| 0.3268
| 1,430.9066
| 0.180582
| -424.196707
| -424.187092
| -424.186148
| -424.231518
| 35.728
|
CC1OC11CC(CO)C1
|
CC1OC12CC(CO)C2
| false
|
CCC1CC2(C1)CC2C
|
C1CC2(C1)CO2
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
46,922
| 3.34642
| 1.34832
| 1.04566
| 4.033
| 75.58
| -0.2323
| 0.0561
| 0.2884
| 1,143.3395
| 0.163184
| -419.23842
| -419.230504
| -419.22956
| -419.270798
| 31.167
|
O=C1NCC2CC2CN1
|
O=C1NCC2CC2CN1
| true
|
CC1CCC2CC2CC1
|
O=C1NCC2CC2CN1
| 126.159
| 32.9984
| -0.0647
| 1
| 2
|
84,221
| 2.9507
| 1.52895
| 1.29323
| 1.7344
| 82.53
| -0.2079
| -0.0321
| 0.1759
| 1,048.5152
| 0.158673
| -385.786842
| -385.779022
| -385.778077
| -385.818561
| 31.931
|
CC1C=C2CC3(O)C1C23
|
CC1C=C2CC3(O)C2C13
| false
|
CC1CC2CC3(C)C1C23
|
C1=C2CC3C(C1)C23
| 122.167
| 33.7938
| 0.9433
| 1
| 1
|
75,567
| 2.33544
| 1.59798
| 1.20131
| 1.5101
| 87.85
| -0.2121
| 0.0225
| 0.2347
| 1,154.2438
| 0.196883
| -367.200685
| -367.192217
| -367.191273
| -367.233311
| 33.666
|
CC1=CCCCC2NC12
|
CC1=CCCCC2NC12
| true
|
CC1CCCCC2CC12
|
C1=CC2NC2CCC1
| 123.199
| 38.3197
| 1.457
| 1
| 1
|
55,575
| 2.57364
| 1.12122
| 0.79068
| 5.8494
| 69.52
| -0.2494
| -0.0097
| 0.2397
| 1,357.1465
| 0.110601
| -453.976624
| -453.967073
| -453.966129
| -454.012488
| 33.693
|
NC(=O)NC(=O)CC#C
|
C#CCC(=O)NC(N)=O
| false
|
CCCC(C)CC(C)C
| 126.115
| 31.1761
| -0.7954
| 2
| 2
|
|
112,773
| 2.26861
| 1.24777
| 0.90236
| 5.0398
| 81.01
| -0.2364
| 0.018
| 0.2544
| 1,346.0678
| 0.170965
| -399.31131
| -399.301639
| -399.300695
| -399.346104
| 35.184
|
CCN1CC(N)C1C#N
|
CCN1CC(N)C1C#N
| true
|
CCC1CC(C)C1CC
|
C1CNC1
| 125.175
| 34.6234
| -0.45862
| 3
| 1
|
40,036
| 3.51681
| 1.55985
| 1.43917
| 1.8531
| 73.96
| -0.2321
| 0.0758
| 0.3078
| 955.1282
| 0.14977
| -401.885215
| -401.878578
| -401.877634
| -401.916077
| 27.528
|
C1OC11CC2CN3C2C13
|
C1C2CC3(CO3)C3C2N13
| false
|
C1C2CC3(CC3)C3C1C23
|
C1C2CC3(CO3)C3C2N13
| 123.155
| 31.072
| -0.1583
| 2
| 0
|
12,743
| 3.17473
| 1.76739
| 1.47438
| 0.8847
| 77.82
| -0.2497
| 0.0498
| 0.2996
| 938.6184
| 0.152797
| -310.612622
| -310.604669
| -310.603724
| -310.644511
| 30.815
|
CC12CC1CC2C#C
|
C#CC1CC2CC12C
| false
|
CCC1CC2CC12C
|
C1CC2CC12
| 106.168
| 33.154
| 1.6657
| 0
| 0
|
32,124
| 3.78344
| 1.19719
| 0.91493
| 1.6498
| 77.01
| -0.2132
| -0.0112
| 0.2021
| 1,229.4082
| 0.126707
| -434.147038
| -434.138843
| -434.137898
| -434.180349
| 29.949
|
CNC1=NC=CC(O)=N1
|
CNc1nccc(O)n1
| false
|
CCC1CCCC(C)C1
|
c1cncnc1
| 125.131
| 33.2435
| 0.2239
| 4
| 2
|
109,403
| 2.51748
| 1.40607
| 1.07501
| 3.84
| 71.83
| -0.2497
| -0.0202
| 0.2296
| 1,159.3974
| 0.14666
| -439.065222
| -439.056403
| -439.055459
| -439.098731
| 32.77
|
CC12CN1C(=O)C2CO
|
CC12CN1C(=O)C2CO
| true
|
CCC1C(C)C2CC12C
|
O=C1CC2CN12
| 127.143
| 30.6938
| -0.7906
| 2
| 1
|
46,846
| 2.80947
| 1.82692
| 1.49302
| 4.4254
| 71.88
| -0.2421
| -0.012
| 0.2301
| 919.4566
| 0.139244
| -421.871393
| -421.864666
| -421.863722
| -421.902451
| 27.041
|
O=C1OCC2CC1C=C2
|
O=C1OCC2C=CC1C2
| false
|
CC1CCC2CCC1C2
|
O=C1OCC2C=CC1C2
| 124.139
| 31.696
| 0.7355
| 2
| 0
|
99,831
| 2.08086
| 1.47234
| 1.13185
| 3.2908
| 66.11
| -0.2519
| 0.0003
| 0.2521
| 1,119.5875
| 0.123576
| -471.211453
| -471.202018
| -471.201073
| -471.245698
| 34.804
|
NC(=N)C(O)(CO)C#N
|
N#CC(O)(CO)C(=N)N
| false
|
CCC(C)(CC)C(C)C
| 129.119
| 29.5627
| -1.83065
| 4
| 4
|
|
108,996
| 3.31746
| 1.17406
| 1.09221
| 3.2206
| 67.93
| -0.2512
| -0.0041
| 0.2471
| 1,127.4057
| 0.111488
| -457.722025
| -457.714142
| -457.713197
| -457.755001
| 28.959
|
OCC1=CC2OC1C2=O
|
O=C1C2C=C(CO)C1O2
| false
|
CCC1CC2CC1C2C
|
O=C1C2C=CC1O2
| 126.111
| 28.8368
| -0.7448
| 3
| 1
|
90,335
| 2.2416
| 1.53852
| 1.4369
| 0.4709
| 91.57
| -0.2194
| 0.0245
| 0.2439
| 1,120.2601
| 0.20657
| -351.150815
| -351.142072
| -351.141128
| -351.183436
| 35.275
|
CC1CC2=CCCC12C
|
CC1CC2=CCCC21C
| false
|
CC1CC2CCCC12C
|
C1=C2CCC2CC1
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
97,823
| 5.45563
| 0.63355
| 0.60138
| 0.1029
| 94.18
| -0.2377
| 0.0262
| 0.2639
| 1,929.6234
| 0.182697
| -349.948869
| -349.939274
| -349.93833
| -349.985724
| 34.696
|
CCC#CC1CC=CC1
|
CCC#CC1CC=CC1
| true
|
CCCCC1CCCC1
|
C1=CCCC1
| 120.195
| 39.931
| 2.366
| 0
| 0
|
39,593
| 3.07552
| 1.40442
| 1.02989
| 0.2312
| 90.24
| -0.2329
| 0.0273
| 0.2602
| 1,215.4896
| 0.210206
| -351.190888
| -351.183364
| -351.182419
| -351.222425
| 31.804
|
C1C=CC2CCCCC12
|
C1=CC2CCCCC2C1
| false
|
C1CCC2CCCC2C1
|
C1=CC2CCCCC2C1
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
9,264
| 5.44375
| 0.7751
| 0.713
| 0.8848
| 85.01
| -0.2565
| 0.0595
| 0.316
| 1,630.7838
| 0.197523
| -313.049846
| -313.039472
| -313.038528
| -313.085572
| 37.291
|
CCC(C)CCC#C
|
C#CCCC(C)CC
| false
|
CCCCC(C)CC
| 110.2
| 37.522
| 2.4459
| 0
| 0
|
|
70,739
| 2.53158
| 1.60451
| 1.20692
| 0.5677
| 78.55
| -0.234
| 0.0842
| 0.3182
| 1,108.727
| 0.183622
| -424.20979
| -424.20156
| -424.200616
| -424.242026
| 33.014
|
CC12CC1COCCO2
|
CC12CC1COCCO2
| true
|
CC12CCCCCC1C2
|
C1COC2CC2CO1
| 128.171
| 33.283
| 0.8118
| 2
| 0
|
119,525
| 4.08495
| 1.00885
| 0.91552
| 1.004
| 84.16
| -0.2267
| 0.0213
| 0.248
| 1,366.4899
| 0.182171
| -387.081831
| -387.073052
| -387.072108
| -387.115538
| 33.749
|
CCOC12CC1C=CC2
|
CCOC12CC=CC1C2
| false
|
CCCC12CCCC1C2
|
C1=CC2CC2C1
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
31,972
| 3.03619
| 1.14995
| 0.87817
| 1.9212
| 77.08
| -0.1866
| 0.0359
| 0.2225
| 1,332.5359
| 0.146873
| -439.092108
| -439.082751
| -439.081807
| -439.12775
| 33.005
|
CNC1=CC=C(OC)O1
|
CNc1ccc(OC)o1
| false
|
CCC1CCC(CC)C1
|
c1ccoc1
| 127.143
| 34.8067
| 1.3299
| 3
| 1
|
66,441
| 2.62716
| 1.69156
| 1.35921
| 0.2479
| 72.13
| -0.2126
| 0.0637
| 0.2762
| 995.4676
| 0.133403
| -421.707882
| -421.69968
| -421.698736
| -421.739958
| 32.417
|
CC12C3C4C1C2(O)C34O
|
CC12C3C4C1C2(O)C43O
| false
|
CC12C3C1C1(C)C3C21C
|
C12C3C1C1C2C31
| 124.139
| 28.4766
| -0.6421
| 2
| 2
|
50,807
| 4.16021
| 0.96598
| 0.78395
| 2.136
| 71.12
| -0.2517
| -0.1031
| 0.1486
| 1,346.5105
| 0.087182
| -452.739434
| -452.730448
| -452.729504
| -452.774092
| 30.74
|
N=CNC(=O)C(=O)C#C
|
C#CC(=O)C(=O)NC=N
| false
|
CCCC(C)C(C)CC
| 124.099
| 30.7664
| -1.08803
| 3
| 2
|
|
17,633
| 3.49549
| 1.52635
| 1.2698
| 2.4927
| 64.57
| -0.2458
| -0.0327
| 0.2131
| 995.7909
| 0.141055
| -400.989388
| -400.98095
| -400.980006
| -401.02276
| 30.388
|
CC(=O)C(O)C1CN1
|
CC(=O)C(O)C1CN1
| true
|
CC(C)C(C)C1CC1
|
C1CN1
| 115.132
| 28.4785
| -1.0919
| 3
| 2
|
126,914
| 3.4091
| 1.03356
| 0.80462
| 4.2747
| 71.51
| -0.199
| -0.0155
| 0.1835
| 1,381.57
| 0.122675
| -471.176039
| -471.166795
| -471.165851
| -471.211094
| 32.33
|
CCNC1=C(O)N=NO1
|
CCNc1onnc1O
| false
|
CCCC1CCCC1C
|
c1conn1
| 129.119
| 30.1265
| 0.207
| 5
| 2
|
37,717
| 3.57627
| 1.93044
| 1.48498
| 1.9581
| 79.87
| -0.224
| 0.0069
| 0.2309
| 897.1978
| 0.150531
| -364.716456
| -364.710356
| -364.709412
| -364.746441
| 26.531
|
C1N2C3C4CC=CC13C24
|
C1=CC23CN4C2C(C1)C43
| false
|
C1CC2C3C4CC3(C1)C24
|
C1=CC23CN4C2C(C1)C43
| 119.167
| 33.962
| 0.6289
| 1
| 0
|
168
| 10.04746
| 9.93509
| 4.99548
| 5.498
| 35.27
| -0.2551
| 0.0164
| 0.2715
| 266.6747
| 0.059116
| -242.196351
| -242.192733
| -242.191789
| -242.222534
| 12.36
|
N1C=NN=C1
|
c1nnc[nH]1
| false
|
C1CCCC1
|
c1nnc[nH]1
| 69.067
| 16.3827
| -0.1953
| 2
| 1
|
109,994
| 1.92514
| 1.55422
| 1.16813
| 4.154
| 71.51
| -0.2412
| -0.0288
| 0.2124
| 1,149.9395
| 0.157019
| -460.142389
| -460.132776
| -460.131831
| -460.177541
| 34.223
|
CC1OC(C=O)C1CO
|
CC1OC(C=O)C1CO
| true
|
CCC1CC(C)C1CC
|
C1COC1
| 130.143
| 30.9748
| -0.4189
| 3
| 1
|
94,291
| 2.7711
| 1.50116
| 1.18653
| 1.4852
| 82.22
| -0.2324
| 0.076
| 0.3084
| 1,121.0843
| 0.183412
| -387.044534
| -387.036239
| -387.035295
| -387.077438
| 32.831
|
OC1CCC11C2CCC12
|
OC1CCC12C1CCC12
| false
|
CC1CCC12C1CCC12
|
C1CC2(C1)C1CCC12
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
32,379
| 6.4469
| 0.87077
| 0.77449
| 5.1965
| 76.77
| -0.2626
| -0.0611
| 0.2016
| 1,413.5084
| 0.113187
| -416.855336
| -416.847207
| -416.846263
| -416.888737
| 28.966
|
CCC1=COC(=N1)C#N
|
CCc1coc(C#N)n1
| false
|
CCC1CCC(CC)C1
|
c1cocn1
| 122.127
| 30.596
| 1.10868
| 3
| 0
|
56,590
| 2.42277
| 1.17851
| 1.03204
| 2.1029
| 80.97
| -0.2359
| 0.043
| 0.2788
| 1,277.5535
| 0.168479
| -403.070581
| -403.06068
| -403.059735
| -403.105642
| 36.931
|
CC(C(O)C#C)N1CC1
|
C#CC(O)C(C)N1CC1
| false
|
CCC(C)C(C)C1CC1
|
C1CN1
| 125.171
| 35.8748
| -0.3154
| 2
| 1
|
107,433
| 2.70382
| 1.45912
| 1.3272
| 1.3202
| 80.97
| -0.2337
| 0.0778
| 0.3115
| 1,094.8847
| 0.18341
| -387.056852
| -387.048701
| -387.047757
| -387.089249
| 32.65
|
COC12CC1CC1CC21
|
COC12CC1CC1CC12
| false
|
CCC12CC1CC1CC12
|
C1C2CC2C2CC12
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
120,178
| 5.39705
| 0.84371
| 0.82156
| 2.1263
| 74.63
| -0.2475
| -0.0045
| 0.243
| 1,438.7513
| 0.14662
| -439.012659
| -439.004065
| -439.003121
| -439.046763
| 31.319
|
CCOC1C2NC1C2=O
|
CCOC1C2NC1C2=O
| true
|
CCCC1C2CC1C2C
|
O=C1C2CC1N2
| 127.143
| 31.1327
| -0.6854
| 3
| 1
|
109,999
| 1.97255
| 1.38003
| 0.86972
| 3.9173
| 77.85
| -0.2398
| 0.0222
| 0.2621
| 1,343.3076
| 0.169689
| -440.295005
| -440.285159
| -440.284215
| -440.330385
| 35.061
|
CCC1C(O)CN1C=O
|
CCC1C(O)CN1C=O
| true
|
CCC1CC(C)C1CC
|
C1CNC1
| 129.159
| 32.8558
| -0.4021
| 2
| 1
|
101,756
| 2.87338
| 0.65668
| 0.56288
| 0.763
| 92.64
| -0.2398
| 0.0433
| 0.2831
| 2,073.7559
| 0.201636
| -388.267209
| -388.255258
| -388.254314
| -388.306699
| 40.778
|
CCC(C)OCC#CC
|
CC#CCOC(C)CC
| false
|
CCCCCC(C)CC
| 126.199
| 39.155
| 1.8248
| 1
| 0
|
|
13,617
| 3.25686
| 1.24581
| 1.01826
| 1.0376
| 71.21
| -0.255
| 0.0666
| 0.3216
| 1,205.346
| 0.174777
| -386.120827
| -386.111222
| -386.110278
| -386.155442
| 34.421
|
CC(CO)C1OC1C
|
CC(CO)C1OC1C
| true
|
CCC(C)C1CC1C
|
C1CO1
| 116.16
| 30.5848
| 0.4021
| 2
| 1
|
12,458
| 3.825
| 2.01476
| 1.39522
| 2.3958
| 60.38
| -0.2584
| -0.0129
| 0.2455
| 836.5582
| 0.11005
| -415.90289
| -415.896256
| -415.895311
| -415.934029
| 24.436
|
O=C1NC=NCCO1
|
O=C1NC=NCCO1
| true
|
CC1CCCCCC1
|
O=C1NC=NCCO1
| 114.104
| 27.8427
| -0.2455
| 3
| 1
|
35,916
| 2.81272
| 1.58526
| 1.2517
| 4.1987
| 71.9
| -0.2446
| 0.024
| 0.2686
| 1,016.3227
| 0.138118
| -417.981804
| -417.974301
| -417.973357
| -418.01404
| 28.665
|
N#CC1COCC2CN12
|
N#CC1COCC2CN12
| true
|
CCC1CCCC2CC12
|
C1CN2CC2CO1
| 124.143
| 30.714
| -0.40702
| 3
| 0
|
94,239
| 3.16038
| 0.96293
| 0.89216
| 1.2616
| 79.05
| -0.2523
| -0.0276
| 0.2247
| 1,388.4618
| 0.179374
| -424.222199
| -424.212105
| -424.211161
| -424.257981
| 36.201
|
CC1OCC1(C)CC=O
|
CC1OCC1(C)CC=O
| true
|
CCCC1(C)CCC1C
|
C1COC1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
126,256
| 2.98911
| 1.19463
| 0.92202
| 0.9849
| 79.7
| -0.2007
| 0.0309
| 0.2316
| 1,315.382
| 0.15884
| -419.239023
| -419.229062
| -419.228118
| -419.274638
| 35.289
|
CCC1=C(O)C(C)=NN1
|
CCc1[nH]nc(C)c1O
| false
|
CCC1CCC(C)C1C
|
c1cn[nH]c1
| 126.159
| 34.3675
| 0.98612
| 2
| 2
|
91,845
| 3.80555
| 1.20685
| 1.10349
| 3.8181
| 73.65
| -0.2277
| -0.0002
| 0.2275
| 1,125.6678
| 0.136413
| -417.99178
| -417.983677
| -417.982733
| -418.024459
| 30.267
|
CN1CC2OC2(C1)C#N
|
CN1CC2OC2(C#N)C1
| false
|
CCC12CC(C)CC1C2
|
C1NCC2OC12
| 124.143
| 30.714
| -0.40702
| 3
| 0
|
31,027
| 2.47112
| 1.20033
| 0.8627
| 0.9805
| 88.09
| -0.1829
| 0.054
| 0.2369
| 1,416.1521
| 0.182606
| -383.318716
| -383.30836
| -383.307416
| -383.354861
| 37.26
|
CCC1=C(N)NC(C)=C1
|
CCc1cc(C)[nH]c1N
| false
|
CCC1CC(C)CC1C
|
c1cc[nH]c1
| 124.187
| 39.3201
| 1.46772
| 1
| 2
|
11,997
| 3.20863
| 1.97799
| 1.74869
| 0.1954
| 79.37
| -0.2254
| 0.0236
| 0.249
| 882.1765
| 0.17765
| -311.873696
| -311.866065
| -311.865121
| -311.904778
| 31.014
|
CC1(C)C=CC2CC12
|
CC1(C)C=CC2CC21
| false
|
CC1(C)CCC2CC21
|
C1=CC2CC2C1
| 108.184
| 34.518
| 2.2185
| 0
| 0
|
13,071
| 4.01882
| 1.15786
| 0.98964
| 1.8907
| 76.65
| -0.245
| 0.046
| 0.2911
| 1,227.6668
| 0.152001
| -347.766873
| -347.757638
| -347.756694
| -347.80284
| 31.488
|
CC#CC1COC1C
|
CC#CC1COC1C
| true
|
CCCC1CCC1C
|
C1COC1
| 110.156
| 32.354
| 1.0446
| 1
| 0
|
50,164
| 5.36164
| 0.85166
| 0.83208
| 2.7536
| 74.6
| -0.2478
| 0.0187
| 0.2666
| 1,386.6986
| 0.147401
| -439.064753
| -439.056093
| -439.055148
| -439.101211
| 30.07
|
O=CN1CC2(COC2)C1
|
O=CN1CC2(COC2)C1
| true
|
CCC1CC2(CCC2)C1
|
C1NCC12COC2
| 127.143
| 30.889
| -0.525
| 2
| 0
|
49,713
| 2.73956
| 1.43154
| 1.37664
| 4.0592
| 79.28
| -0.2376
| 0.0328
| 0.2703
| 1,060.3492
| 0.174769
| -403.194006
| -403.186443
| -403.185499
| -403.226635
| 29.601
|
O=CN1C2CCC1CC2
|
O=CN1C2CCC1CC2
| true
|
CCC1C2CCC1CC2
|
C1CC2CCC1N2
| 125.171
| 33.947
| 0.7696
| 1
| 0
|
59,951
| 2.23363
| 1.08724
| 0.90095
| 2.5324
| 89.21
| -0.2454
| -0.0169
| 0.2285
| 1,472.9212
| 0.225015
| -389.518305
| -389.506767
| -389.505823
| -389.554751
| 42.461
|
CC(C)CC(C)(C)C=O
|
CC(C)CC(C)(C)C=O
| true
|
CCC(C)(C)CC(C)C
| 128.215
| 39.3
| 2.2576
| 1
| 0
|
|
23,616
| 4.08138
| 1.44522
| 1.25682
| 1.34
| 75.37
| -0.2296
| 0.0118
| 0.2414
| 987.4183
| 0.125741
| -400.656736
| -400.650201
| -400.649257
| -400.687478
| 27.219
|
ON=C1C2C3C2C2C3C12
|
ON=C1C2C3C2C2C1C32
| false
|
CCC1C2C3C2C2C1C32
|
N=C1C2C3C2C2C1C32
| 121.139
| 30.1615
| 0.5682
| 2
| 1
|
77,432
| 2.34325
| 1.4944
| 1.20155
| 4.0009
| 77.34
| -0.2363
| -0.0062
| 0.2301
| 1,117.8546
| 0.156457
| -423.023932
| -423.014329
| -423.013385
| -423.057957
| 35.46
|
CC12CC(=O)C1(C)C2O
|
CC12CC(=O)C1(C)C2O
| true
|
CC1CC2(C)C(C)C12C
|
O=C1CC2CC12
| 126.155
| 31.8448
| 0.3463
| 2
| 1
|
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