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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
66,960
| 2.58693
| 1.70397
| 1.27603
| 2.3842
| 75.56
| -0.2634
| 0.0157
| 0.2791
| 1,014.1834
| 0.137084
| -380.834996
| -380.82738
| -380.826436
| -380.867028
| 29.259
|
CC12C3CC(C1C#N)N23
|
CC12C(C#N)C3CC1N32
| false
|
CCC1C2CC3C2C13C
|
C1C2CC3C1N23
| 120.155
| 31.54
| 0.35498
| 2
| 0
|
37,607
| 2.80201
| 1.99656
| 1.47284
| 2.0664
| 82.7
| -0.1997
| -0.0294
| 0.1702
| 920.5644
| 0.149062
| -364.700956
| -364.69389
| -364.692946
| -364.731768
| 29.5
|
C1N2C3C4=CCCC13C24
|
C1=C2C3N4CC3(CC1)C24
| false
|
C1CC2C3C4CC3(C1)C24
|
C1=C2C3N4CC3(CC1)C24
| 119.167
| 34.032
| 0.773
| 1
| 0
|
36,630
| 6.43017
| 0.78306
| 0.7097
| 1.608
| 77.12
| -0.2191
| 0.0266
| 0.2457
| 1,549.1255
| 0.136365
| -417.981177
| -417.972459
| -417.971515
| -418.015585
| 31.438
|
C#CCOC1=NCCN1
|
C#CCOC1=NCCN1
| true
|
CCCCC1CCCC1
|
C1=NCCN1
| 124.143
| 35.0897
| -0.4046
| 3
| 1
|
23,154
| 2.04338
| 1.07655
| 0.7506
| 2.1129
| 76.12
| -0.2344
| 0.0031
| 0.2375
| 1,498.7011
| 0.158012
| -456.262201
| -456.252291
| -456.251347
| -456.297695
| 35.527
|
OCCC(=NO)C1CN1
|
OCCC(=NO)C1CN1
| true
|
CCCC(CC)C1CC1
|
C1CN1
| 130.147
| 32.715
| -0.8292
| 4
| 3
|
3,468
| 5.0394
| 2.41485
| 2.38201
| 1.7102
| 63.33
| -0.2323
| 0.0939
| 0.3262
| 666.3382
| 0.150345
| -309.695312
| -309.68929
| -309.688346
| -309.724767
| 24.105
|
CC1C2CC1OC2
|
CC1C2COC1C2
| false
|
CC1C2CCC1C2
|
C1OC2CC1C2
| 98.145
| 27.011
| 1.0412
| 1
| 0
|
54,952
| 2.37641
| 1.34243
| 1.10427
| 3.1953
| 80.04
| -0.2458
| 0.0074
| 0.2531
| 1,197.0869
| 0.143574
| -401.921237
| -401.911247
| -401.910303
| -401.956207
| 35.976
|
CC(=O)N1CC1(C)C#C
|
C#CC1(C)CN1C(C)=O
| false
|
CCC1(C)CC1C(C)C
|
C1CN1
| 123.155
| 34.625
| 0.2404
| 1
| 0
|
108,879
| 4.70227
| 0.89101
| 0.76029
| 5.1098
| 87.84
| -0.1993
| 0.0064
| 0.2056
| 1,514.6563
| 0.159067
| -419.2281
| -419.218452
| -419.217508
| -419.263307
| 34.058
|
CNC1=CC(OC1)=NC
|
CN=C1C=C(NC)CO1
| false
|
CCC1CCC(CC)C1
|
N=C1C=CCO1
| 126.159
| 36.4537
| 0.1482
| 3
| 1
|
115,697
| 2.05437
| 1.64822
| 0.96516
| 5.5089
| 73.38
| -0.2353
| 0.0444
| 0.2797
| 1,211.1996
| 0.160383
| -456.371747
| -456.362652
| -456.361708
| -456.405971
| 33.531
|
NC(=O)N1CCC1CO
|
NC(=O)N1CCC1CO
| true
|
CCC1CCC1C(C)C
|
C1CNC1
| 130.147
| 31.7802
| -0.8683
| 2
| 2
|
132,587
| 3.1383
| 1.32167
| 0.93546
| 2.1827
| 71.87
| -0.2319
| -0.0228
| 0.2092
| 1,159.2929
| 0.112224
| -461.975717
| -461.967915
| -461.966971
| -462.007915
| 29.687
|
CC1=NC=C(F)C=C1O
|
Cc1ncc(F)cc1O
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 127.118
| 30.5968
| 1.23472
| 2
| 1
|
120,117
| 2.73162
| 1.16294
| 0.99147
| 3.0374
| 76.76
| -0.237
| -0.0077
| 0.2293
| 1,281.3824
| 0.15774
| -423.010096
| -423.001217
| -423.000273
| -423.044673
| 32.596
|
CCOC1C2CC(=O)C12
|
CCOC1C2CC(=O)C21
| false
|
CCCC1C2CC(C)C12
|
O=C1CC2CC12
| 126.155
| 32.018
| 0.6103
| 2
| 0
|
98,611
| 4.38613
| 1.06004
| 0.97034
| 1.2637
| 73.85
| -0.2373
| -0.0068
| 0.2305
| 1,259.5199
| 0.148066
| -439.025711
| -439.017416
| -439.016472
| -439.059975
| 30.104
|
COC(=O)C1C2CN1C2
|
COC(=O)C1C2CN1C2
| true
|
CCC(C)C1C2CC1C2
|
C1C2CN1C2
| 127.143
| 30.867
| -0.5266
| 3
| 0
|
49,702
| 3.27207
| 1.21593
| 1.0451
| 1.1788
| 72.13
| -0.2639
| -0.0476
| 0.2162
| 1,138.9084
| 0.123046
| -437.870691
| -437.862519
| -437.861575
| -437.903829
| 29.537
|
O=CN1C2CCC12C=O
|
O=CN1C2CCC21C=O
| false
|
CCC1C2CCC12CC
|
C1CC2NC12
| 125.127
| 29.72
| -0.4415
| 2
| 0
|
74,928
| 2.55498
| 1.9113
| 1.33984
| 1.7532
| 79.99
| -0.2174
| 0.0083
| 0.2257
| 1,008.935
| 0.158701
| -385.855358
| -385.847435
| -385.84649
| -385.887248
| 31.67
|
CC1=CC2OC3C2C13C
|
CC1=CC2OC3C2C13C
| true
|
CC1CC2CC3C2C13C
|
C1=CC2C3OC1C23
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
108,719
| 3.2289
| 1.05837
| 0.83786
| 6.1897
| 86.51
| -0.2118
| -0.0043
| 0.2074
| 1,409.4726
| 0.170854
| -403.203304
| -403.193546
| -403.192602
| -403.238585
| 35.049
|
CNC1=CC(=O)C(C)C1
|
CNC1=CC(=O)C(C)C1
| true
|
CCC1CC(C)C(C)C1
|
O=C1C=CCC1
| 125.171
| 35.9307
| 0.6986
| 2
| 1
|
65,350
| 3.01201
| 1.03472
| 0.99962
| 4.7557
| 82.11
| -0.2527
| 0.0254
| 0.2781
| 1,301.2953
| 0.158122
| -382.039293
| -382.030169
| -382.029224
| -382.073455
| 33.919
|
CC1(CN1C1CC1)C#N
|
CC1(C#N)CN1C1CC1
| false
|
CCC1(C)CC1C1CC1
|
C1CC1N1CC1
| 122.171
| 33.746
| 0.74668
| 2
| 0
|
110,677
| 3.10602
| 1.41436
| 1.26141
| 1.9111
| 73.78
| -0.2358
| 0.0782
| 0.314
| 1,059.4677
| 0.160969
| -422.985513
| -422.977862
| -422.976918
| -423.017822
| 29.945
|
OCC1C2C3COC1C23
|
OCC1C2OCC3C1C32
| false
|
CCC1C2CCC3C1C23
|
C1OC2CC3C1C23
| 126.155
| 30.7858
| -0.1305
| 2
| 1
|
32,730
| 3.06019
| 0.99652
| 0.7953
| 1.8814
| 82.42
| -0.2251
| 0.0121
| 0.2372
| 1,490.0245
| 0.170788
| -403.20184
| -403.192371
| -403.191427
| -403.237137
| 33.78
|
CCCC1=C(C)N=CO1
|
CCCc1ocnc1C
| false
|
CCCC1CCCC1C
|
c1cocn1
| 125.171
| 35.235
| 1.93552
| 2
| 0
|
86,226
| 2.4025
| 1.20421
| 0.86823
| 1.9258
| 84.88
| -0.2506
| 0.0584
| 0.309
| 1,377.8869
| 0.181493
| -387.07325
| -387.063533
| -387.062588
| -387.108338
| 36.729
|
CC1CC(O)C(C1)C#C
|
C#CC1CC(C)CC1O
| false
|
CCC1CC(C)CC1C
|
C1CCCC1
| 124.183
| 36.7278
| 1.0266
| 1
| 1
|
43,246
| 3.68257
| 1.73009
| 1.41995
| 4.368
| 72.69
| -0.235
| -0.0655
| 0.1695
| 889.0296
| 0.113921
| -420.573945
| -420.567742
| -420.566798
| -420.60438
| 25.326
|
O=C1C=C2CC3OC1C23
|
O=C1C=C2CC3OC1C23
| true
|
CC1CC2CC3CC1C23
|
O=C1C=C2CC3OC1C23
| 122.123
| 29.858
| 0.2828
| 2
| 0
|
51,019
| 2.44404
| 1.27901
| 0.99087
| 3.3954
| 80.45
| -0.2594
| 0.0182
| 0.2776
| 1,245.8882
| 0.145616
| -401.897246
| -401.88803
| -401.887085
| -401.931766
| 33.739
|
N=COC1(CCC1)C#C
|
C#CC1(OC=N)CCC1
| false
|
CCCC1(CC)CCC1
|
C1CCC1
| 123.155
| 35.2837
| 1.16597
| 2
| 1
|
79,252
| 2.35327
| 1.98449
| 1.52138
| 1.5753
| 79.86
| -0.249
| 0.0743
| 0.3233
| 977.294
| 0.184953
| -387.108227
| -387.100565
| -387.099621
| -387.139593
| 32.145
|
CC12CC3C(C1)C3C2O
|
CC12CC3C(C1)C3C2O
| true
|
CC1C2C3CC1(C)CC32
|
C1C2CC3C1C3C2
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
130,609
| 3.73811
| 1.2396
| 0.9309
| 3.1048
| 75.71
| -0.2565
| -0.0829
| 0.1736
| 1,137.9328
| 0.07645
| -435.440243
| -435.432945
| -435.432001
| -435.472243
| 27.079
|
O=C1C=NOC(=C1)C#C
|
C#Cc1cc(=O)cno1
| false
|
CCC1CCCC(C)C1
|
O=c1cconc1
| 121.095
| 30.708
| 0.0161
| 3
| 0
|
130,419
| 4.3078
| 1.00542
| 0.82663
| 2.3852
| 72.63
| -0.2538
| -0.0457
| 0.2081
| 1,319.1445
| 0.10075
| -432.823363
| -432.815057
| -432.814113
| -432.857026
| 29.537
|
NCC1=NC(=NO1)C#C
|
C#Cc1noc(CN)n1
| false
|
CCC1CCC(CC)C1
|
c1ncon1
| 123.115
| 30.1244
| -0.4904
| 4
| 1
|
87,968
| 2.70637
| 1.34651
| 1.10946
| 2.0156
| 82.08
| -0.2301
| 0.081
| 0.311
| 1,204.358
| 0.193958
| -404.325673
| -404.316489
| -404.315545
| -404.359914
| 34.98
|
CC1CC2(CN2C)CO1
|
CC1CC2(CO1)CN2C
| false
|
CC1CCC2(C1)CC2C
|
C1CC2(CN2)CO1
| 127.187
| 35.392
| 0.4794
| 2
| 0
|
70,553
| 2.64116
| 1.60736
| 1.20827
| 4.6355
| 72.31
| -0.2313
| 0.0152
| 0.2465
| 1,061.3113
| 0.148044
| -439.100576
| -439.092544
| -439.0916
| -439.132948
| 31.321
|
CC12CC1NCC(=O)O2
|
CC12CC1NCC(=O)O2
| true
|
CC1CCC2CC2(C)C1
|
O=C1CNC2CC2O1
| 127.143
| 30.9047
| -0.3362
| 3
| 1
|
117,976
| 2.51674
| 0.84779
| 0.76501
| 1.3326
| 92.12
| -0.2613
| 0.0742
| 0.3355
| 1,685.8492
| 0.248969
| -390.697119
| -390.685027
| -390.684083
| -390.734264
| 44.946
|
CC(CCO)C(C)(C)C
|
CC(CCO)C(C)(C)C
| true
|
CCCC(C)C(C)(C)C
| 130.231
| 40.3218
| 2.051
| 1
| 1
|
|
95,036
| 2.50162
| 1.72618
| 1.22257
| 1.6715
| 81.89
| -0.2413
| 0.0211
| 0.2624
| 1,086.0806
| 0.185313
| -387.113043
| -387.105159
| -387.104215
| -387.145759
| 31.242
|
CC1COC2C=CCC12
|
CC1COC2C=CCC12
| true
|
CC1CCC2CCCC12
|
C1=CC2OCCC2C1
| 124.183
| 36.151
| 1.5974
| 1
| 0
|
80,178
| 2.26825
| 1.62008
| 1.36181
| 3.5185
| 78.22
| -0.2344
| 0.0286
| 0.263
| 1,067.6703
| 0.172195
| -403.187904
| -403.179298
| -403.178354
| -403.22082
| 33.254
|
CC1C2NC(=O)C(C)C12
|
CC1C(=O)NC2C(C)C12
| false
|
CC1CC2C(C)C2C1C
|
O=C1CC2CC2N1
| 125.171
| 33.7487
| 0.3868
| 1
| 1
|
105,151
| 2.53072
| 1.22455
| 0.95889
| 1.7558
| 75.9
| -0.2603
| -0.0047
| 0.2556
| 1,221.8125
| 0.108275
| -420.520913
| -420.511517
| -420.510573
| -420.555316
| 34.153
|
OCC1(OC1C#C)C#C
|
C#CC1OC1(C#C)CO
| false
|
CCC1CC1(CC)CC
|
C1CO1
| 122.123
| 32.3558
| -0.6173
| 2
| 1
|
89,569
| 4.69875
| 1.02586
| 0.97775
| 1.3045
| 71.55
| -0.2457
| 0.0222
| 0.268
| 1,222.3785
| 0.148385
| -439.086685
| -439.078741
| -439.077796
| -439.119716
| 30.394
|
OC1CC2(C1)CN=CO2
|
OC1CC2(CN=CO2)C1
| false
|
CC1CC2(CCCC2)C1
|
C1=NCC2(CCC2)O1
| 127.143
| 32.4158
| -0.0616
| 3
| 1
|
107,499
| 2.04456
| 1.84868
| 1.24303
| 2.4337
| 75.94
| -0.2323
| 0.0583
| 0.2906
| 1,068.441
| 0.160196
| -419.121846
| -419.113587
| -419.112642
| -419.154453
| 32.292
|
OCC12NC1CC21CN1
|
OCC12NC1CC21CN1
| true
|
CCC12CC1CC21CC1
|
C1NC12CC1NC12
| 126.159
| 32.0912
| -1.565
| 3
| 3
|
26,799
| 3.75258
| 1.15994
| 0.89102
| 2.0388
| 80.67
| -0.1947
| -0.0228
| 0.1719
| 1,226.4585
| 0.100992
| -432.85946
| -432.850957
| -432.850013
| -432.892353
| 31.54
|
NC1=C(N)N=C(O1)C#C
|
C#Cc1nc(N)c(N)o1
| false
|
CCC1CC(C)C(C)C1
|
c1cocn1
| 123.115
| 33.2628
| -0.1797
| 4
| 2
|
104,411
| 2.41778
| 1.39251
| 1.14687
| 1.7286
| 73.78
| -0.2511
| 0.0675
| 0.3186
| 1,177.9587
| 0.181478
| -461.362875
| -461.353203
| -461.352259
| -461.397107
| 36.488
|
CCC1(O)COCC1O
|
CCC1(O)COCC1O
| true
|
CCC1(C)CCCC1C
|
C1CCOC1
| 132.159
| 32.0666
| -0.4814
| 3
| 2
|
106,015
| 3.17839
| 1.62171
| 1.44123
| 2.245
| 73.53
| -0.2348
| 0.0663
| 0.3011
| 960.0004
| 0.149445
| -401.860003
| -401.853012
| -401.852068
| -401.891464
| 28.267
|
OCC12C3CC1C1C3N21
|
OCC12C3CC1C1C3N12
| false
|
CCC12C3CC1C1C3C12
|
C1C2C3C1C1C2N31
| 123.155
| 30.8288
| -0.5664
| 2
| 1
|
20,730
| 3.32912
| 1.99062
| 1.26677
| 2.108
| 67.82
| -0.1955
| 0.0459
| 0.2413
| 936.3563
| 0.132374
| -376.120024
| -376.111619
| -376.110675
| -376.152442
| 30.748
|
CC1=NNC(N)=C1N
|
Cc1n[nH]c(N)c1N
| false
|
CC1CCC(C)C1C
|
c1cn[nH]c1
| 112.136
| 32.1495
| -0.11748
| 3
| 3
|
83,429
| 2.90351
| 1.33593
| 1.16451
| 2.537
| 83.14
| -0.2298
| 0.0824
| 0.3122
| 1,165.1336
| 0.183603
| -383.1964
| -383.187814
| -383.18687
| -383.22961
| 33.051
|
CN1C2CCC12C1CN1
|
CN1C2CCC21C1CN1
| false
|
CC1C2CCC12C1CC1
|
C1NC1C12CCC1N2
| 124.187
| 35.3067
| -0.1952
| 2
| 1
|
58,058
| 1.80228
| 1.63039
| 1.0184
| 5.1155
| 76.43
| -0.2674
| 0.0211
| 0.2886
| 1,222.489
| 0.15793
| -419.183123
| -419.173578
| -419.172634
| -419.217688
| 34.909
|
CC(O)C(C#N)N1CC1
|
CC(O)C(C#N)N1CC1
| true
|
CCC(C(C)C)C1CC1
|
C1CN1
| 126.159
| 32.6548
| -0.42502
| 3
| 1
|
21,179
| 5.47135
| 1.36731
| 1.11526
| 4.0323
| 69.16
| -0.1981
| 0.0099
| 0.208
| 1,059.0744
| 0.131657
| -376.095628
| -376.087578
| -376.086634
| -376.128364
| 28.364
|
CNC1=CN(C)N=N1
|
CNc1cn(C)nn1
| false
|
CCC1CCC(C)C1
|
c1c[nH]nn1
| 112.136
| 30.5497
| -0.1432
| 4
| 1
|
126,188
| 2.88149
| 1.21703
| 0.92675
| 2.2545
| 78.78
| -0.2099
| 0.0329
| 0.2427
| 1,294.4776
| 0.159278
| -419.247414
| -419.237668
| -419.236724
| -419.282854
| 34.924
|
CCC1=C(C)C(O)=NN1
|
CCc1[nH]nc(O)c1C
| false
|
CCC1CCC(C)C1C
|
c1cn[nH]c1
| 126.159
| 34.3675
| 0.98612
| 2
| 2
|
94,279
| 2.85085
| 1.63512
| 1.23241
| 2.5023
| 78.89
| -0.228
| 0.0611
| 0.2891
| 1,056.6945
| 0.172304
| -403.051739
| -403.044043
| -403.043098
| -403.083679
| 31.202
|
OC1CCC11C2CN1C2
|
OC1CCC12C1CN2C1
| false
|
CC1CCC12C1CC2C1
|
C1CC2(C1)C1CN2C1
| 125.171
| 33.0348
| -0.1747
| 2
| 1
|
112,225
| 2.22887
| 1.26562
| 0.86097
| 2.702
| 80.82
| -0.2381
| -0.0297
| 0.2084
| 1,348.5942
| 0.144376
| -401.902031
| -401.892612
| -401.891668
| -401.936657
| 34.257
|
CCN1CC(=O)C1C#C
|
C#CC1C(=O)CN1CC
| false
|
CCC1CC(C)C1CC
|
O=C1CNC1
| 123.155
| 34.875
| -0.1072
| 2
| 0
|
105,492
| 2.08447
| 1.7309
| 1.17548
| 4.3985
| 71.12
| -0.2307
| 0.0177
| 0.2484
| 1,102.7385
| 0.160744
| -456.342332
| -456.333626
| -456.332682
| -456.37556
| 32.817
|
CNC1(C[NH2+]C1)C([O-])=O
|
CNC1(C(=O)[O-])C[NH2+]C1
| false
|
CCC1(C(C)C)CCC1
|
C1C[NH2+]C1
| 130.147
| 28.4571
| -3.7285
| 3
| 2
|
40,311
| 2.64218
| 1.35945
| 1.04907
| 1.6693
| 81.78
| -0.2541
| 0.0908
| 0.3449
| 1,215.7134
| 0.182174
| -387.034621
| -387.025802
| -387.024857
| -387.0691
| 33.659
|
C1CC1C1(CC1)C1CO1
|
C1CC1C1(C2CO2)CC1
| false
|
C1CC1C1(C2CC2)CC1
|
C1CC1C1(C2CO2)CC1
| 124.183
| 34.131
| 1.5754
| 1
| 0
|
111,488
| 2.38393
| 1.76412
| 1.27248
| 1.7617
| 70.56
| -0.2314
| -0.0348
| 0.1966
| 1,022.7615
| 0.148347
| -439.078015
| -439.07002
| -439.069076
| -439.110711
| 30.753
|
OCC1N2CC2CC1=O
|
O=C1CC2CN2C1CO
| false
|
CCC1C(C)CC2CC21
|
O=C1CC2CN2C1
| 127.143
| 30.9918
| -0.9957
| 3
| 1
|
4,896
| 6.64679
| 1.2472
| 1.05728
| 4.3879
| 60.02
| -0.1883
| 0.0452
| 0.2335
| 1,035.1903
| 0.107823
| -415.907429
| -415.899456
| -415.898511
| -415.941176
| 27.952
|
OCC1=CNC(=O)N1
|
O=c1[nH]cc(CO)[nH]1
| false
|
CCC1CCC(C)C1
|
O=c1[nH]cc[nH]1
| 114.104
| 27.3362
| -0.8047
| 2
| 3
|
32,733
| 3.11502
| 0.98229
| 0.78942
| 3.029
| 83.03
| -0.1793
| 0.0384
| 0.2177
| 1,488.4132
| 0.172326
| -399.376328
| -399.366653
| -399.365709
| -399.412365
| 34.956
|
CCCC1=C(N)N=CN1
|
CCCc1[nH]cnc1N
| false
|
CCCC1CCCC1C
|
c1c[nH]cn1
| 125.175
| 36.9951
| 0.9444
| 2
| 2
|
51,062
| 5.48832
| 1.08176
| 1.064
| 2.4623
| 65.16
| -0.2326
| -0.0112
| 0.2215
| 1,101.4312
| 0.09961
| -436.564318
| -436.557364
| -436.556419
| -436.596393
| 25.944
|
O=COC12C3C4C1N4C23
|
O=COC12C3C4C1N4C32
| false
|
CCCC12C3C4C3C1C42
|
C12C3C1N1C2C31
| 123.111
| 26.573
| -1.0234
| 3
| 0
|
12,514
| 3.20128
| 1.78383
| 1.23998
| 1.1351
| 77.58
| -0.2309
| 0.0192
| 0.2501
| 1,028.2201
| 0.178366
| -349.011946
| -349.003969
| -349.003025
| -349.044329
| 30.499
|
CC1=CCCCOC1
|
CC1=CCCCOC1
| true
|
CC1CCCCCC1
|
C1=CCOCCC1
| 112.172
| 33.81
| 1.7431
| 1
| 0
|
41,815
| 2.21679
| 2.00421
| 1.46399
| 0.8111
| 76.92
| -0.2361
| 0.0695
| 0.3055
| 994.2499
| 0.186137
| -424.232817
| -424.225419
| -424.224475
| -424.264605
| 30.331
|
C1CC2CC1OCCO2
|
C1COC2CCC(C2)O1
| false
|
C1CCC2CCC(C1)C2
|
C1COC2CCC(C2)O1
| 128.171
| 33.331
| 0.9543
| 2
| 0
|
82,653
| 2.43685
| 1.75608
| 1.36978
| 3.2151
| 63.82
| -0.2156
| 0.0597
| 0.2754
| 961.6403
| 0.124139
| -474.928224
| -474.920441
| -474.919497
| -474.959965
| 30.996
|
OC1C2NC3C1(O)C23O
|
OC1C2NC3C1(O)C23O
| true
|
CC1C2CC3C1(C)C23C
|
C1C2NC3C1C23
| 129.115
| 26.6181
| -2.8229
| 4
| 4
|
123,026
| 4.84591
| 0.54422
| 0.51716
| 2.0292
| 84.3
| -0.2456
| 0.0812
| 0.3267
| 2,198.3299
| 0.203505
| -425.40113
| -425.390294
| -425.389349
| -425.438367
| 38.483
|
CCOCCC1CC1O
|
CCOCCC1CC1O
| true
|
CCCCCC1CC1C
|
C1CC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
12,802
| 3.43605
| 2.03206
| 1.54947
| 1.2516
| 72.31
| -0.2293
| 0.0291
| 0.2584
| 865.5364
| 0.154609
| -347.803776
| -347.796381
| -347.795436
| -347.835055
| 29.123
|
OC12CC1CC=CC2
|
OC12CC=CCC1C2
| false
|
CC12CCCCC1C2
|
C1=CCC2CC2C1
| 110.156
| 31.4308
| 1.0874
| 1
| 1
|
43,855
| 2.8622
| 1.48243
| 1.10668
| 4.164
| 78.72
| -0.2307
| -0.0304
| 0.2004
| 1,109.4783
| 0.149267
| -401.98297
| -401.975233
| -401.974288
| -402.015158
| 30.681
|
O=C1NC2(CC2)CC=C1
|
O=C1C=CCC2(CC2)N1
| false
|
CC1CCCC2(CC2)C1
|
O=C1C=CCC2(CC2)N1
| 123.155
| 33.8647
| 0.5951
| 1
| 1
|
129,342
| 5.76417
| 1.01008
| 0.85947
| 2.8745
| 70.85
| -0.2513
| -0.0782
| 0.1731
| 1,234.7259
| 0.090559
| -448.932348
| -448.925077
| -448.924133
| -448.965077
| 25.556
|
N=COC1=CN=NC=N1
|
N=COc1cnncn1
| false
|
CCCC1CCCCC1
|
c1cnncn1
| 124.103
| 29.2387
| -0.14253
| 5
| 1
|
57,634
| 3.3283
| 0.96655
| 0.92309
| 1.6013
| 79.89
| -0.2449
| 0.0287
| 0.2737
| 1,348.9181
| 0.171129
| -399.309871
| -399.300133
| -399.299189
| -399.34447
| 36.184
|
CC(N)(CC1CN1)C#N
|
CC(N)(C#N)CC1CN1
| false
|
CCC(C)(C)CC1CC1
|
C1CN1
| 125.175
| 34.6131
| -0.41072
| 3
| 2
|
108,191
| 3.27268
| 1.50272
| 1.3457
| 0.9145
| 66.95
| -0.2507
| -0.004
| 0.2467
| 982.9624
| 0.136986
| -458.943924
| -458.936606
| -458.935662
| -458.97563
| 29.07
|
OCC12COC(O1)C=C2
|
OCC12C=CC(OC1)O2
| false
|
CCC12CCC(CC1)C2
|
C1=CC2OCC1O2
| 128.127
| 29.7818
| -0.3398
| 3
| 1
|
60,340
| 2.84117
| 0.81512
| 0.75689
| 0.9611
| 93.42
| -0.2472
| 0.0776
| 0.3247
| 1,740.4036
| 0.248042
| -390.708086
| -390.695999
| -390.695055
| -390.745558
| 44.703
|
CC(C)OCC(C)(C)C
|
CC(C)OCC(C)(C)C
| true
|
CC(C)CCC(C)(C)C
| 130.231
| 40.543
| 2.4575
| 1
| 0
|
|
48,977
| 3.54683
| 1.6095
| 1.24577
| 1.3438
| 68.23
| -0.2399
| -0.0765
| 0.1635
| 939.8618
| 0.098181
| -436.547728
| -436.540423
| -436.539479
| -436.579437
| 27.485
|
O=CC12CN=C3OC1C23
|
O=CC12CN=C3OC1C32
| false
|
CCC12CCC3CC1C32
|
C1N=C2OC3C1C23
| 123.111
| 29.162
| -0.3876
| 3
| 0
|
52,506
| 3.02622
| 0.6784
| 0.55609
| 5.379
| 89.18
| -0.2875
| -0.1149
| 0.1726
| 1,846.5507
| 0.075014
| -398.316271
| -398.306854
| -398.30591
| -398.353274
| 30.451
|
CC#CC(=O)C#CC#N
|
CC#CC(=O)C#CC#N
| true
|
CCCCC(C)CCC
| 117.107
| 31.846
| 0.10578
| 2
| 0
|
|
71,766
| 3.1428
| 1.83646
| 1.59242
| 1.5642
| 80.33
| -0.2275
| 0.09
| 0.3175
| 934.6939
| 0.174238
| -366.011475
| -366.004641
| -366.003697
| -366.04215
| 29.054
|
CC12CC3C4CC1N2C34
|
CC12CC3C4CC1N2C43
| false
|
CC12CC3C4CC1C2C43
|
C1C2C3CC4C1N4C23
| 121.183
| 34.034
| 0.8513
| 1
| 0
|
59,963
| 2.5079
| 1.04622
| 0.87482
| 5.2678
| 78.77
| -0.2416
| 0.0239
| 0.2655
| 1,437.043
| 0.192662
| -441.528596
| -441.518064
| -441.51712
| -441.564773
| 38.356
|
CC(C)[NH2+]C(C)C([O-])=O
|
CC(C)[NH2+]C(C)C(=O)[O-]
| false
|
CC(C)CC(C)C(C)C
| 131.175
| 31.5304
| -1.9034
| 2
| 1
|
|
30,261
| 4.4605
| 1.21527
| 0.98943
| 2.2601
| 86.32
| -0.1909
| 0.0524
| 0.2433
| 1,221.6228
| 0.174304
| -366.068153
| -366.060431
| -366.059487
| -366.100244
| 30.727
|
CC1CN2C=CC=C2C1
|
CC1Cc2cccn2C1
| false
|
CC1CC2CCCC2C1
|
c1cc2n(c1)CCC2
| 121.183
| 37.3
| 1.6803
| 1
| 0
|
124,650
| 4.35677
| 1.01883
| 0.91595
| 2.7661
| 70.79
| -0.2589
| -0.0028
| 0.2561
| 1,298.2527
| 0.135406
| -455.152604
| -455.144054
| -455.14311
| -455.186478
| 30.798
|
CC(C)OC1=NC=NO1
|
CC(C)Oc1ncno1
| false
|
CC(C)CC1CCCC1
|
c1ncon1
| 128.131
| 30.062
| 0.8568
| 4
| 0
|
132,109
| 3.14489
| 1.46141
| 0.99803
| 4.4302
| 69.13
| -0.2083
| -0.051
| 0.1573
| 1,066.6868
| 0.089061
| -494.053424
| -494.045726
| -494.044782
| -494.085817
| 28.725
|
NC1=C(F)C=NC(=N)O1
|
N=c1ncc(F)c(N)o1
| false
|
CC1CCC(C)C(C)C1
|
N=c1nccco1
| 129.094
| 26.7281
| -0.12463
| 4
| 2
|
69,626
| 3.96952
| 1.17687
| 1.14936
| 4.5082
| 67.61
| -0.2763
| -0.0218
| 0.2545
| 1,083.3763
| 0.098468
| -436.601402
| -436.593756
| -436.592812
| -436.633487
| 28.801
|
CC12OC1C1(OC21)C#N
|
CC12OC1C1(C#N)OC21
| false
|
CCC12CC1C1(C)CC12
|
O1C2C1C1OC21
| 123.111
| 26.495
| -0.18132
| 3
| 0
|
116,477
| 3.04683
| 1.05971
| 0.84432
| 1.326
| 88.01
| -0.2402
| 0.0109
| 0.251
| 1,444.2109
| 0.206809
| -388.294265
| -388.285012
| -388.284068
| -388.328768
| 35.307
|
CCC1CCOCC=C1
|
CCC1C=CCOCC1
| false
|
CCC1CCCCCC1
|
C1=CCOCCC1
| 126.199
| 38.357
| 1.9891
| 1
| 0
|
45,747
| 2.84896
| 1.54147
| 1.18704
| 2.8159
| 71
| -0.2366
| -0.0101
| 0.2265
| 1,040.1095
| 0.12572
| -434.059041
| -434.051264
| -434.05032
| -434.091905
| 28.764
|
N=C1NC=NC1C1CO1
|
N=C1NC=NC1C1CO1
| true
|
CC1CCCC1C1CC1
|
N=C1NC=NC1C1CO1
| 125.131
| 32.8824
| -0.63743
| 3
| 2
|
95,025
| 2.88219
| 1.52329
| 1.20917
| 2.2843
| 76.8
| -0.2274
| 0.0609
| 0.2883
| 1,074.1011
| 0.173373
| -403.102384
| -403.094873
| -403.093929
| -403.134129
| 30.741
|
OC1CCC2C1C1CN21
|
OC1CCC2C1C1CN21
| true
|
CC1CCC2C3CC3C12
|
C1CC2C(C1)N1CC21
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
127,006
| 6.83831
| 0.80515
| 0.73024
| 2.8987
| 77.25
| -0.218
| 0.0035
| 0.2215
| 1,568.5914
| 0.147467
| -435.264027
| -435.254877
| -435.253932
| -435.298846
| 32.041
|
CCOC1=CN(C)N=N1
|
CCOc1cn(C)nn1
| false
|
CCCC1CCC(C)C1
|
c1c[nH]nn1
| 127.147
| 32.172
| 0.2138
| 4
| 0
|
24,962
| 5.41324
| 1.39596
| 1.11303
| 4.3141
| 57.87
| -0.2244
| -0.0242
| 0.2003
| 954.0736
| 0.068117
| -488.718304
| -488.712164
| -488.71122
| -488.748994
| 23.159
|
O=C1NC2=C(O1)N=CO2
|
O=c1[nH]c2ocnc2o1
| false
|
CC1CC2CCCC2C1
|
O=c1[nH]c2ocnc2o1
| 126.071
| 26.8957
| 0.1091
| 4
| 1
|
60,741
| 4.03745
| 0.97811
| 0.83687
| 2.7495
| 72.7
| -0.2662
| -0.0413
| 0.2249
| 1,342.4636
| 0.136045
| -455.168276
| -455.159314
| -455.15837
| -455.202702
| 31.647
|
CN(C=O)C(=O)C1CN1
|
CN(C=O)C(=O)C1CN1
| true
|
CCC(C)C(C)C1CC1
|
C1CN1
| 128.131
| 30.6247
| -1.427
| 3
| 1
|
19,698
| 4.711
| 1.56911
| 1.46236
| 2.8887
| 66.71
| -0.2404
| 0.0696
| 0.31
| 897.9807
| 0.143769
| -363.790703
| -363.783792
| -363.782848
| -363.82204
| 26.48
|
OCC1C2C3CC1N23
|
OCC1C2CC3C1N23
| false
|
CCC1C2CC3C1C23
|
C1C2CC3C1N23
| 111.144
| 28.3958
| -0.5664
| 2
| 1
|
49,897
| 2.41051
| 1.78924
| 1.32533
| 5.554
| 64.61
| -0.2348
| -0.0424
| 0.1924
| 956.925
| 0.101133
| -473.872847
| -473.865227
| -473.864283
| -473.905503
| 27.818
|
O=CC1OC(=O)NC=C1
|
O=CC1C=CNC(=O)O1
| false
|
CCC1CCCC(C)C1
|
O=C1NC=CCO1
| 127.099
| 28.6087
| -0.1926
| 3
| 1
|
10,664
| 2.75796
| 2.10224
| 1.33225
| 2.2976
| 68.49
| -0.2533
| -0.0308
| 0.2225
| 913.1403
| 0.116439
| -362.622505
| -362.614223
| -362.613278
| -362.655191
| 30.161
|
CC(=O)C1(CN1)C#C
|
C#CC1(C(C)=O)CN1
| false
|
CCC1(C(C)C)CC1
|
C1CN1
| 109.128
| 30.2477
| -0.4494
| 2
| 1
|
34,063
| 3.99967
| 1.45775
| 1.24903
| 4.5338
| 77.67
| -0.2371
| -0.0699
| 0.1672
| 975.6507
| 0.113312
| -379.553882
| -379.547072
| -379.546128
| -379.584916
| 26.978
|
N#CC12CC3=CCN1C23
|
N#CC12CC3=CCN1C32
| false
|
CCC12CC3CCC1C32
|
C1=C2CC3C2N3C1
| 118.139
| 31.538
| 0.27668
| 2
| 0
|
93,858
| 1.94548
| 1.64619
| 1.41879
| 1.5509
| 80.83
| -0.2439
| 0.0652
| 0.309
| 1,104.2454
| 0.195314
| -404.336192
| -404.327117
| -404.326173
| -404.369718
| 35.295
|
CC1CCC(O)C11CN1
|
CC1CCC(O)C12CN2
| false
|
CC1CCC(C)C12CC2
|
C1CCC2(C1)CN2
| 127.187
| 35.1385
| 0.1192
| 2
| 2
|
108,539
| 3.05488
| 1.73785
| 1.2889
| 1.0925
| 71.06
| -0.2364
| 0.069
| 0.3054
| 988.0021
| 0.148687
| -438.997421
| -438.990004
| -438.98906
| -439.029328
| 29.108
|
COC12COC3C1NC23
|
COC12COC3C1NC32
| false
|
CCC12CCC3C1CC32
|
C1OC2C3NC2C13
| 127.143
| 30.1917
| -0.8756
| 3
| 1
|
88,141
| 2.52041
| 1.55229
| 1.14452
| 2.9404
| 73.75
| -0.2325
| -0.032
| 0.2005
| 1,105.5016
| 0.146909
| -439.064751
| -439.05637
| -439.055426
| -439.0979
| 31.25
|
CN1CC11COCC1=O
|
CN1CC12COCC2=O
| false
|
CC1CCCC12CC2C
|
O=C1COCC12CN2
| 127.143
| 31.187
| -0.7301
| 3
| 0
|
4,010
| 4.10811
| 1.12048
| 0.9023
| 6.5567
| 69.47
| -0.2347
| -0.0764
| 0.1583
| 1,242.6902
| 0.129307
| -416.991713
| -416.983002
| -416.982058
| -417.025505
| 29.84
|
C[NH2+]CC(C=O)=N[O-]
|
C[NH2+]CC(C=O)=N[O-]
| true
|
CCCC(CC)CC
| 116.12
| 29.5824
| -1.6827
| 3
| 1
|
|
107,477
| 2.18711
| 1.64407
| 1.22347
| 1.7299
| 82.38
| -0.2215
| 0.0791
| 0.3006
| 1,137.9646
| 0.181123
| -387.033918
| -387.025069
| -387.024124
| -387.067299
| 34.397
|
CCC12CC1OC21CC1
|
CCC12CC1OC21CC1
| true
|
CCC12CC1CC21CC1
|
C1C2OC3(CC3)C12
| 124.183
| 34.179
| 1.7179
| 1
| 0
|
43,690
| 5.31536
| 0.68711
| 0.65837
| 3.1833
| 75.26
| -0.2763
| 0.0154
| 0.2916
| 1,651.1209
| 0.136072
| -418.027798
| -418.019108
| -418.018164
| -418.062334
| 31.106
|
N=C1CC(CCC#N)O1
|
N#CCCC1CC(=N)O1
| false
|
CCCCC1CC(C)C1
|
N=C1CCO1
| 124.143
| 32.0637
| 1.05635
| 3
| 1
|
94,023
| 4.5413
| 0.99705
| 0.86791
| 0.8924
| 84.47
| -0.2475
| 0.0105
| 0.2581
| 1,349.17
| 0.158678
| -385.864319
| -385.855582
| -385.854637
| -385.897628
| 33.576
|
CC1OCC(C=C1)C#C
|
C#CC1C=CC(C)OC1
| false
|
CCC1CCC(C)CC1
|
C1=CCOCC1
| 122.167
| 36.877
| 1.2107
| 1
| 0
|
46,827
| 2.65764
| 1.65798
| 1.18407
| 4.2661
| 72.89
| -0.236
| 0.0052
| 0.2412
| 1,023.5618
| 0.113476
| -416.784996
| -416.777236
| -416.776292
| -416.81718
| 29.685
|
O=C1NCC2NC12C#C
|
C#CC12NC1CNC2=O
| false
|
CCC12CC1CCC2C
|
O=C1NCC2NC12
| 122.127
| 31.4974
| -1.54
| 2
| 2
|
53,488
| 3.98928
| 0.759
| 0.73537
| 1.0429
| 87.14
| -0.2439
| 0.0336
| 0.2774
| 1,627.594
| 0.154067
| -385.83366
| -385.822433
| -385.821488
| -385.871066
| 39.576
|
CC#CCC(C)(O)C#C
|
C#CC(C)(O)CC#CC
| false
|
CCCCC(C)(C)CC
| 122.167
| 37.5238
| 0.784
| 1
| 1
|
|
72,978
| 2.69406
| 1.55086
| 1.22779
| 3.5837
| 69.95
| -0.2325
| 0.0077
| 0.2402
| 1,024.7129
| 0.124209
| -434.008932
| -434.000298
| -433.999354
| -434.041801
| 32.411
|
NC1(C#N)C2NCC12O
|
N#CC1(N)C2NCC21O
| false
|
CCC1(C)C2CCC21C
|
C1NC2CC12
| 125.131
| 29.2719
| -2.07602
| 4
| 3
|
76,651
| 2.89176
| 1.13977
| 1.05204
| 2.6057
| 65
| -0.244
| 0.0074
| 0.2514
| 1,208.1457
| 0.132915
| -496.099812
| -496.090239
| -496.089295
| -496.135196
| 33.895
|
CC(=O)OC1C(O)C1O
|
CC(=O)OC1C(O)C1O
| true
|
CC(C)CC1C(C)C1C
|
C1CC1
| 132.115
| 27.5676
| -1.3465
| 4
| 2
|
24,426
| 3.40666
| 1.55832
| 1.11317
| 1.6943
| 78.16
| -0.1808
| 0.0359
| 0.2167
| 1,072.4732
| 0.151741
| -401.987969
| -401.980923
| -401.979979
| -402.019285
| 28.562
|
C1CNC2=C(C1)C=CO2
|
c1cc2c(o1)NCCC2
| false
|
C1CCC2CCCC2C1
|
c1cc2c(o1)NCCC2
| 123.155
| 35.5187
| 1.6377
| 2
| 1
|
80,946
| 2.44912
| 1.34418
| 1.25308
| 4.7007
| 77.38
| -0.2761
| 0.0257
| 0.3018
| 1,113.9587
| 0.147427
| -401.917299
| -401.908828
| -401.907883
| -401.95007
| 32.529
|
CC1C2CC1(O)C2C#N
|
CC1C2CC1(O)C2C#N
| true
|
CCC1C2CC1(C)C2C
|
C1C2CC1C2
| 123.155
| 31.3238
| 0.52688
| 2
| 1
|
50,084
| 2.6915
| 1.21305
| 1.03033
| 3.7346
| 80.25
| -0.2477
| 0.0086
| 0.2563
| 1,239.3236
| 0.171392
| -403.12849
| -403.119836
| -403.118892
| -403.162372
| 32.079
|
O=CN1CC1C1CCC1
|
O=CN1CC1C1CCC1
| true
|
CCC1CC1C1CCC1
|
C1CC(C2CN2)C1
| 125.171
| 33.899
| 0.6271
| 1
| 0
|
62,838
| 2.54632
| 1.80057
| 1.47993
| 1.2652
| 84.08
| -0.2244
| 0.0751
| 0.2994
| 1,007.449
| 0.182133
| -386.968582
| -386.96041
| -386.959466
| -387.000446
| 33.813
|
CC1(O)C2CC11CCC21
|
CC1(O)C2CC13CCC23
| false
|
CC1(C)C2CC13CCC23
|
C1CC23CC(C2)C13
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
80,779
| 1.99252
| 1.84358
| 1.15598
| 1.8767
| 78.19
| -0.2444
| -0.0056
| 0.2388
| 1,080.2573
| 0.122868
| -400.661215
| -400.652917
| -400.651973
| -400.693928
| 31.472
|
CC1C2NC1(C#C)C2=O
|
C#CC12NC(C1=O)C2C
| false
|
CCC12CC(C1C)C2C
|
O=C1C2CC1N2
| 121.139
| 32.6587
| -0.451
| 2
| 1
|
81,913
| 2.48437
| 1.70981
| 1.26939
| 1.2434
| 71.97
| -0.2398
| -0.0338
| 0.206
| 1,027.9445
| 0.14771
| -439.079147
| -439.070856
| -439.069912
| -439.111752
| 31.836
|
CC1C(O)C(=O)C2CN12
|
CC1C(O)C(=O)C2CN21
| false
|
CC1C(C)C2CC2C1C
|
O=C1CCN2CC12
| 127.143
| 30.9698
| -0.9973
| 3
| 1
|
16,304
| 3.75279
| 1.65015
| 1.39812
| 1.9512
| 66.53
| -0.2495
| -0.0312
| 0.2183
| 916.4205
| 0.128866
| -383.71227
| -383.704682
| -383.703738
| -383.744059
| 28.087
|
CC1OC2CC12C=O
|
CC1OC2CC12C=O
| true
|
CCC12CC1CC2C
|
C1OC2CC12
| 112.128
| 27.449
| 0.3627
| 2
| 0
|
60,883
| 2.24996
| 1.38961
| 1.11344
| 0.3938
| 69.5
| -0.2621
| -0.0435
| 0.2186
| 1,144.516
| 0.131969
| -458.95645
| -458.947024
| -458.94608
| -458.991651
| 32.99
|
CC(C=O)C1(CO1)C=O
|
CC(C=O)C1(C=O)CO1
| false
|
CCC(C)C1(CC)CC1
|
C1CO1
| 128.127
| 29.975
| -0.2107
| 3
| 0
|
127,548
| 3.10084
| 1.46753
| 1.0087
| 5.1673
| 82.72
| -0.2187
| -0.0399
| 0.1788
| 1,153.5788
| 0.136892
| -414.198993
| -414.19047
| -414.189526
| -414.232655
| 30.999
|
CN1N=CC(=N)N=C1C
|
Cc1nc(=N)cnn1C
| false
|
CC1CCC(C)C(C)C1
|
N=c1cn[nH]cn1
| 124.147
| 31.5947
| -0.39701
| 4
| 1
|
51,054
| 5.41267
| 1.09234
| 1.06923
| 1.3869
| 70.13
| -0.2261
| 0.0084
| 0.2345
| 1,122.5121
| 0.111902
| -416.662315
| -416.655197
| -416.654253
| -416.694537
| 26.912
|
N=COC12C3C4C1N4C23
|
N=COC12C3C4C1N4C32
| false
|
CCCC12C3C4C3C1C42
|
C12C3C1N1C2C31
| 122.127
| 29.2927
| -0.57273
| 3
| 1
|
115,529
| 2.32002
| 1.12709
| 1.00139
| 4.1675
| 86.64
| -0.2944
| 0.0335
| 0.3278
| 1,353.7927
| 0.193713
| -367.232768
| -367.222882
| -367.221938
| -367.267376
| 36.889
|
CCC1CCC1(C)C#N
|
CCC1CCC1(C)C#N
| true
|
CCC1CCC1(C)CC
|
C1CCC1
| 123.199
| 36.735
| 2.33628
| 1
| 0
|
57,360
| 2.04505
| 1.52762
| 1.18565
| 0.67
| 91.29
| -0.2399
| 0.0551
| 0.295
| 1,207.8817
| 0.202376
| -351.118775
| -351.108316
| -351.107372
| -351.15327
| 40.926
|
CC(C)(C)C1(CC1)C#C
|
C#CC1(C(C)(C)C)CC1
| false
|
CCC1(C(C)(C)C)CC1
|
C1CC1
| 122.211
| 39.955
| 2.4459
| 0
| 0
|
118,796
| 2.17177
| 1.07028
| 0.81502
| 4.9278
| 84.45
| -0.2686
| 0.018
| 0.2865
| 1,490.7778
| 0.18148
| -383.271977
| -383.261817
| -383.260872
| -383.307439
| 36.881
|
CCCC1(C)NC1C#N
|
CCCC1(C)NC1C#N
| true
|
CCCC1(C)CC1CC
|
C1CN1
| 124.187
| 35.8497
| 1.04058
| 2
| 1
|
2,855
| 5.99498
| 1.26714
| 1.16532
| 0.1171
| 75.28
| -0.2627
| 0.0941
| 0.3568
| 1,119.7971
| 0.194358
| -274.983122
| -274.974445
| -274.973501
| -275.0162
| 31.674
|
CCC1CC1CC
|
CCC1CC1CC
| true
|
CCC1CC1CC
|
C1CC1
| 98.189
| 32.179
| 2.4425
| 0
| 0
|
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