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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
39,339
| 2.86983
| 1.75838
| 1.31434
| 1.1991
| 73.75
| -0.2319
| 0.0846
| 0.3165
| 991.3803
| 0.161878
| -423.011074
| -423.003845
| -423.002901
| -423.042781
| 28.623
|
C1C2OCC3COCC123
|
C1OCC23CC2OCC13
| false
|
C1CC2CCC3CC23C1
|
C1OCC23CC2OCC13
| 126.155
| 31.099
| 0.4217
| 2
| 0
|
28,444
| 3.09931
| 1.31324
| 0.92775
| 1.4675
| 79.9
| -0.2049
| 0.011
| 0.2159
| 1,216.2216
| 0.136306
| -421.904004
| -421.895669
| -421.894725
| -421.936427
| 32.469
|
CC1=CC=C(O)C=C1O
|
Cc1ccc(O)cc1O
| false
|
CC1CCC(C)C(C)C1
|
c1ccccc1
| 124.139
| 34.5086
| 1.40622
| 2
| 2
|
74,632
| 2.88248
| 1.48456
| 1.33343
| 0.3516
| 88.51
| -0.2076
| 0.017
| 0.2246
| 1,096.0169
| 0.18286
| -349.917998
| -349.909935
| -349.908991
| -349.949997
| 32.714
|
CC1=CC2C3CC2(C)C13
|
CC1=CC2C3CC2(C)C13
| true
|
CC1CC2C3CC2(C)C13
|
C1=CC2C3CC2C13
| 120.195
| 36.951
| 2.2185
| 0
| 0
|
74,955
| 3.15332
| 1.60731
| 1.42582
| 1.3153
| 71.54
| -0.2481
| 0.0213
| 0.2694
| 981.251
| 0.15027
| -439.119682
| -439.11246
| -439.111516
| -439.15123
| 28.539
|
CC1=NC2COC(C2)O1
|
CC1=NC2COC(C2)O1
| true
|
CC1CC2CCC(C1)C2
|
C1=NC2COC(C2)O1
| 127.143
| 32.339
| 0.55
| 3
| 0
|
29,444
| 3.1004
| 1.59269
| 1.06603
| 1.8602
| 85.56
| -0.1781
| 0.0181
| 0.1961
| 1,113.4333
| 0.150049
| -364.862927
| -364.855307
| -364.854363
| -364.894653
| 30.329
|
CC1=CCC2=C1C=CN2
|
CC1=CCc2[nH]ccc21
| false
|
CC1CCC2CCCC12
|
C1=Cc2cc[nH]c2C1
| 119.167
| 38.1477
| 1.9741
| 0
| 1
|
85,880
| 2.01539
| 1.60658
| 1.16244
| 5.3521
| 79.52
| -0.2729
| 0.0295
| 0.3025
| 1,159.492
| 0.169055
| -403.163013
| -403.153288
| -403.152344
| -403.197038
| 36.526
|
CC1CC(C)(O)C1C#N
|
CC1CC(C)(O)C1C#N
| true
|
CCC1C(C)CC1(C)C
|
C1CCC1
| 125.171
| 33.5078
| 0.91698
| 2
| 1
|
123,688
| 4.23432
| 1.62793
| 1.27782
| 4.6199
| 66.44
| -0.2574
| -0.0146
| 0.2428
| 914.9643
| 0.104476
| -432.841675
| -432.835712
| -432.834768
| -432.872084
| 23.438
|
C1C2OC2C2=CN=NN12
|
c1nnn2c1C1OC1C2
| false
|
C1CC2CC3CC3C2C1
|
c1nnn2c1C1OC1C2
| 123.115
| 27.636
| -0.2684
| 4
| 0
|
130,008
| 5.54372
| 1.34508
| 1.08347
| 4.1015
| 62.63
| -0.2195
| -0.0093
| 0.2102
| 999.2254
| 0.079951
| -468.79047
| -468.784037
| -468.783093
| -468.821171
| 24.821
|
NC1=NC2=C(ON=C2)O1
|
Nc1nc2cnoc2o1
| false
|
CC1CC2CCCC2C1
|
c1nc2cnoc2o1
| 125.087
| 28.4824
| 0.398
| 5
| 1
|
93,812
| 2.93681
| 1.27434
| 0.94424
| 3.2121
| 76.28
| -0.2269
| -0.0279
| 0.199
| 1,255.8304
| 0.171327
| -440.303072
| -440.294359
| -440.293415
| -440.336239
| 33.434
|
CN1CCC(O)C(=O)C1
|
CN1CCC(O)C(=O)C1
| true
|
CC1CCC(C)C(C)C1
|
O=C1CCCNC1
| 129.159
| 33.1278
| -0.7481
| 3
| 1
|
50,927
| 2.24663
| 1.15743
| 0.80149
| 2.1864
| 69.11
| -0.2812
| -0.0087
| 0.2725
| 1,353.7599
| 0.108908
| -457.710303
| -457.701087
| -457.700143
| -457.745915
| 31.531
|
O=COC(C#C)C1CO1
|
C#CC(OC=O)C1CO1
| false
|
CCCC(CC)C1CC1
|
C1CO1
| 126.111
| 29.51
| -0.44
| 3
| 0
|
131,057
| 3.86885
| 1.09903
| 0.9231
| 3.3556
| 63.3
| -0.2672
| -0.0417
| 0.2255
| 1,190.6958
| 0.101165
| -470.003211
| -469.995288
| -469.994343
| -470.036964
| 27.654
|
O=CNCC1=CON=N1
|
O=CNCc1conn1
| false
|
CCCCC1CCCC1
|
c1conn1
| 127.103
| 27.2017
| -0.6844
| 4
| 1
|
16,275
| 3.76216
| 1.86527
| 1.39485
| 2.7217
| 60.97
| -0.2555
| -0.0551
| 0.2004
| 843.459
| 0.094596
| -398.575898
| -398.568983
| -398.568039
| -398.607218
| 25.074
|
O=CC12NC1CC2=O
|
O=CC12NC1CC2=O
| true
|
CCC12CC1CC2C
|
O=C1CC2NC12
| 111.1
| 25.3427
| -1.1313
| 3
| 1
|
84,518
| 2.72696
| 1.827
| 1.44024
| 2.4254
| 71.97
| -0.236
| -0.0137
| 0.2223
| 941.8818
| 0.136373
| -421.771799
| -421.764515
| -421.763571
| -421.803155
| 29.38
|
OC1C=CC23CCC12O3
|
OC1C=CC23CCC12O3
| true
|
CC1CCC23CCC12C3
|
C1=CC23CCC2(C1)O3
| 124.139
| 30.9278
| 0.2187
| 2
| 1
|
78,834
| 2.52007
| 1.716
| 1.31787
| 1.6754
| 74.63
| -0.2428
| -0.0301
| 0.2128
| 1,010.7846
| 0.147624
| -401.894084
| -401.886219
| -401.885275
| -401.926638
| 29.737
|
CC1C2C3C(C=O)C1N23
|
CC1C2C(C=O)C3C1N23
| false
|
CCC1C2C(C)C3C1C23
|
C1C2CC3C1N23
| 123.155
| 31.921
| -0.1138
| 2
| 0
|
62,672
| 3.02165
| 1.37565
| 1.19031
| 1.7069
| 78.72
| -0.2445
| 0.0713
| 0.3159
| 1,118.3752
| 0.169897
| -403.091318
| -403.082589
| -403.081645
| -403.123851
| 34.695
|
CC1(O)C2C3NC3(C)C12
|
CC1(O)C2C3NC3(C)C21
| false
|
CC1(C)C2C3CC3(C)C21
|
C1C2C1C1NC21
| 125.171
| 32.9325
| -0.2725
| 2
| 2
|
113,787
| 2.8728
| 1.0201
| 1.00497
| 2.6551
| 82.85
| -0.2448
| 0.0719
| 0.3167
| 1,376.1536
| 0.192864
| -404.309465
| -404.299629
| -404.298685
| -404.344383
| 36.628
|
CCC1NC1C1(C)CO1
|
CCC1NC1C1(C)CO1
| true
|
CCC1CC1C1(C)CC1
|
C1NC1C1CO1
| 127.187
| 35.3597
| 0.5257
| 2
| 1
|
104,847
| 1.80346
| 1.38838
| 1.16106
| 1.2489
| 88.26
| -0.2511
| 0.076
| 0.3271
| 1,303.0086
| 0.227556
| -389.488416
| -389.47773
| -389.476785
| -389.523543
| 40.456
|
CCC1(CC)CCC1O
|
CCC1(CC)CCC1O
| true
|
CCC1(CC)CCC1C
|
C1CCC1
| 128.215
| 38.2558
| 1.9475
| 1
| 1
|
59,490
| 2.48828
| 1.06074
| 0.81929
| 1.3043
| 84.05
| -0.2609
| 0.0459
| 0.3068
| 1,459.1908
| 0.179246
| -387.045414
| -387.035085
| -387.034141
| -387.081262
| 37.875
|
CC(C)C1OC1CC#C
|
C#CCC1OC1C(C)C
| false
|
CCCC1CC1C(C)C
|
C1CO1
| 124.183
| 36.949
| 1.4331
| 1
| 0
|
44,147
| 3.09018
| 1.40206
| 1.238
| 3.6508
| 69.18
| -0.2427
| -0.0226
| 0.22
| 1,034.3913
| 0.12375
| -437.816644
| -437.809081
| -437.808137
| -437.849436
| 28.375
|
O=C1CN2C(C3CO3)C12
|
O=C1CN2C1C2C1CO1
| false
|
CC1CC2C1C2C1CC1
|
O=C1CN2C1C2C1CO1
| 125.127
| 29.029
| -0.9793
| 3
| 0
|
32,938
| 5.93758
| 0.83661
| 0.7435
| 0.2619
| 76.75
| -0.2096
| 0.03
| 0.2396
| 1,551.5199
| 0.147157
| -439.130197
| -439.121135
| -439.120191
| -439.164648
| 32.16
|
CCOC1=NC=C(C)O1
|
CCOc1ncc(C)o1
| false
|
CCCC1CCC(C)C1
|
c1cocn1
| 127.143
| 32.409
| 1.38172
| 3
| 0
|
14,423
| 4.18441
| 1.85954
| 1.66476
| 0.871
| 63.62
| -0.2282
| 0.0676
| 0.2958
| 822.7974
| 0.13009
| -383.664334
| -383.657449
| -383.656504
| -383.694969
| 27.265
|
CC1C2C3OC1C23O
|
CC1C2OC3C1C23O
| false
|
CC1C2CC3C1C23C
|
C1C2OC3C1C23
| 112.128
| 26.2648
| -0.2356
| 2
| 1
|
114,541
| 3.50239
| 1.19168
| 1.06661
| 2.6782
| 77.83
| -0.2435
| 0.0796
| 0.3231
| 1,201.4087
| 0.185026
| -424.211864
| -424.203959
| -424.203015
| -424.244306
| 31.822
|
OCC1CC2CC(C2)O1
|
OCC1CC2CC(C2)O1
| true
|
CCC1CC2CC(C1)C2
|
C1CC2CC(C2)O1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
62,331
| 4.13468
| 1.27747
| 1.13843
| 3.8758
| 73.14
| -0.2344
| 0.0127
| 0.2471
| 1,064.237
| 0.123805
| -400.67265
| -400.664999
| -400.664055
| -400.704473
| 30.149
|
OC1(C#N)C2C3CC3C12
|
N#CC1(O)C2C3CC3C21
| false
|
CCC1(C)C2C3CC3C21
|
C1C2C1C1CC21
| 121.139
| 29.1398
| 0.13678
| 2
| 1
|
121,020
| 3.09878
| 0.9237
| 0.76933
| 1.6122
| 86.95
| -0.2495
| 0.0124
| 0.262
| 1,566.4715
| 0.205882
| -388.307467
| -388.297677
| -388.296733
| -388.342572
| 36.696
|
CCCC1CC=CC1O
|
CCCC1CC=CC1O
| true
|
CCCC1CCCC1C
|
C1=CCCC1
| 126.199
| 38.1618
| 1.7235
| 1
| 1
|
100,421
| 2.66555
| 0.98953
| 0.8218
| 1.9518
| 79.22
| -0.2296
| -0.014
| 0.2155
| 1,468.1598
| 0.167313
| -440.310888
| -440.300031
| -440.299087
| -440.348007
| 37.281
|
COC(C)=NCC(C)=O
|
COC(C)=NCC(C)=O
| true
|
CCC(C)CCC(C)C
| 129.159
| 35.666
| 0.6402
| 3
| 0
|
|
89,596
| 4.30088
| 0.91989
| 0.88523
| 4.6377
| 80.28
| -0.2411
| 0.0258
| 0.2669
| 1,370.018
| 0.159425
| -382.045829
| -382.037063
| -382.036118
| -382.07965
| 32.839
|
CC1CC2(CC#N)NC12
|
CC1CC2(CC#N)NC12
| true
|
CCCC12CC(C)C1C2
|
C1CC2NC12
| 122.171
| 33.6657
| 0.65048
| 2
| 1
|
65,234
| 2.778
| 1.247
| 1.10537
| 1.4691
| 76.18
| -0.2415
| -0.0262
| 0.2152
| 1,183.7373
| 0.158784
| -419.172368
| -419.163515
| -419.162571
| -419.206328
| 33.088
|
CC1(CN1)C1NCC1=O
|
CC1(C2NCC2=O)CN1
| false
|
CC1CCC1C1(C)CC1
|
O=C1CNC1C1CN1
| 126.159
| 33.2054
| -1.1108
| 3
| 2
|
62,866
| 2.81165
| 1.86088
| 1.462
| 3.3382
| 77.66
| -0.2333
| 0.0729
| 0.3061
| 963.3754
| 0.173086
| -403.095296
| -403.088072
| -403.087128
| -403.126382
| 30.93
|
CC1(O)C2CC1C1NC21
|
CC1(O)C2CC1C1NC12
| false
|
CC1(C)C2CC1C1CC12
|
C1C2CC1C1NC21
| 125.171
| 32.9325
| -0.2725
| 2
| 2
|
24,286
| 4.01913
| 1.52693
| 1.20083
| 2.182
| 74.33
| -0.2154
| 0.019
| 0.2344
| 991.9813
| 0.12818
| -400.748426
| -400.742173
| -400.741229
| -400.778918
| 25.848
|
C1C2NC2C2=COC=C12
|
c1occ2c1CC1NC21
| false
|
C1CC2CC3CC3C2C1
|
c1occ2c1CC1NC21
| 121.139
| 32.0767
| 0.8486
| 2
| 1
|
100,473
| 4.6957
| 0.57866
| 0.54096
| 2.0554
| 90.74
| -0.245
| 0.0293
| 0.2742
| 2,095.4748
| 0.180151
| -387.045272
| -387.034702
| -387.033758
| -387.082706
| 37.099
|
CCC(C)C#CC1CO1
|
CCC(C)C#CC1CO1
| true
|
CCC(C)CCC1CC1
|
C1CO1
| 124.183
| 36.971
| 1.4347
| 1
| 0
|
481
| 6.49682
| 3.64898
| 2.93229
| 1.8535
| 53.26
| -0.2442
| 0.0955
| 0.3397
| 508.8551
| 0.119394
| -270.401391
| -270.39568
| -270.394736
| -270.430118
| 21.539
|
CC12CCC1O2
|
CC12CCC1O2
| true
|
CC12CCC1C2
|
C1CC2OC12
| 84.118
| 22.512
| 0.9377
| 1
| 0
|
23,242
| 2.45119
| 1.34672
| 1.08295
| 1.1039
| 83.49
| -0.2289
| 0.0137
| 0.2426
| 1,212.468
| 0.169652
| -403.083832
| -403.074592
| -403.073647
| -403.117433
| 35.171
|
CC1C2C1C(=NO)C2C
|
CC1C(=NO)C2C(C)C12
| false
|
CCC1C(C)C2C(C)C12
|
N=C1CC2CC12
| 125.171
| 34.5295
| 1.3484
| 2
| 1
|
89,501
| 2.85526
| 1.44216
| 1.209
| 1.2034
| 85.73
| -0.2244
| 0.0097
| 0.2341
| 1,143.5011
| 0.181933
| -387.076545
| -387.067914
| -387.06697
| -387.109332
| 34.107
|
CC1OC2(C)CCC2=C1
|
CC1C=C2CCC2(C)O1
| false
|
CC1CC2CCC2(C)C1
|
C1=C2CCC2OC1
| 124.183
| 36.269
| 1.884
| 1
| 0
|
106,549
| 1.91888
| 1.60119
| 1.15088
| 2.1721
| 78.94
| -0.2418
| 0.0784
| 0.3202
| 1,195.8223
| 0.180835
| -424.161342
| -424.15191
| -424.150966
| -424.19522
| 35.843
|
CC1C2OC1(CO)C2C
|
CC1C2OC1(CO)C2C
| true
|
CCC12CC(C1C)C2C
|
C1C2CC1O2
| 128.171
| 33.0178
| 0.4021
| 2
| 1
|
115,352
| 2.05601
| 1.47475
| 1.20938
| 0.5752
| 81.41
| -0.2545
| 0.0786
| 0.3331
| 1,213.8048
| 0.205323
| -425.438791
| -425.428736
| -425.427791
| -425.474032
| 36.846
|
COC1OCC(C)C1C
|
COC1OCC(C)C1C
| true
|
CCC1CCC(C)C1C
|
C1CCOC1
| 130.187
| 35.077
| 1.2613
| 2
| 0
|
20,251
| 3.69227
| 3.11366
| 2.45564
| 0.4929
| 61.58
| -0.2392
| 0.0556
| 0.2948
| 625.3126
| 0.122369
| -362.600668
| -362.59574
| -362.594796
| -362.629361
| 21.21
|
C1C2C3C4OC1C4N23
|
C1C2OC3C2N2C1C32
| false
|
C1C2CC3C4C1C2C34
|
C1C2OC3C2N2C1C32
| 109.128
| 26.481
| -0.4075
| 2
| 0
|
124,095
| 3.71025
| 1.60963
| 1.15834
| 2.5759
| 63.08
| -0.2351
| -0.0178
| 0.2172
| 969.4792
| 0.103596
| -473.799824
| -473.793472
| -473.792528
| -473.830706
| 24.537
|
C1OCC2=C(O1)C=NO2
|
c1noc2c1OCOC2
| false
|
C1CCC2CCCC2C1
|
c1noc2c1OCOC2
| 127.099
| 26.787
| 0.5411
| 4
| 0
|
96,230
| 2.48917
| 1.64861
| 1.10831
| 3.9686
| 71.77
| -0.2536
| -0.0553
| 0.1983
| 1,079.9175
| 0.136318
| -458.972711
| -458.964781
| -458.963837
| -459.005526
| 30.148
|
OC1COCC=CC1=O
|
O=C1C=CCOCC1O
| false
|
CC1CCCCCC1C
|
O=C1C=CCOCC1
| 128.127
| 30.9728
| -0.4972
| 3
| 1
|
38,615
| 2.67019
| 2.2302
| 1.63408
| 1.8788
| 73.77
| -0.2349
| 0.0805
| 0.3154
| 867.0729
| 0.151396
| -401.890724
| -401.88448
| -401.883536
| -401.920946
| 26.73
|
C1C2NC22COC3C1C23
|
C1C2C3OCC4(NC14)C23
| false
|
C1CC23CC2CC2C1C23
|
C1C2C3OCC4(NC14)C23
| 123.155
| 30.9917
| -0.2545
| 2
| 1
|
4,617
| 5.59783
| 1.5842
| 1.23476
| 3.5657
| 66.11
| -0.2023
| -0.0477
| 0.1547
| 899.8678
| 0.096478
| -398.62284
| -398.616217
| -398.615273
| -398.653502
| 25.471
|
OC1=COC(=N)C=C1
|
N=c1ccc(O)co1
| false
|
CC1CCC(C)CC1
|
N=c1cccco1
| 111.1
| 26.2275
| 0.46467
| 3
| 2
|
125,719
| 3.23726
| 1.49781
| 1.03052
| 2.9743
| 65.21
| -0.2844
| -0.0942
| 0.1902
| 1,069.392
| 0.087475
| -489.885193
| -489.877291
| -489.876347
| -489.918645
| 28.132
|
CC1=NOC(=N)OC1=O
|
Cc1noc(=N)oc1=O
| false
|
CC1CCC(C)C(C)C1
|
N=c1oncc(=O)o1
| 128.087
| 25.6307
| -0.58431
| 5
| 1
|
4,677
| 5.97723
| 1.33404
| 1.09809
| 4.9778
| 74.53
| -0.2233
| -0.0202
| 0.2032
| 1,024.5245
| 0.10898
| -341.650841
| -341.643526
| -341.642581
| -341.682628
| 26.513
|
CC1=CC=C(N1)C#N
|
Cc1ccc(C#N)[nH]1
| false
|
CCC1CCC(C)C1
|
c1cc[nH]c1
| 106.128
| 30.2447
| 1.1948
| 1
| 1
|
109,309
| 2.09188
| 1.56076
| 1.06494
| 0.1263
| 92.55
| -0.2116
| 0.0309
| 0.2425
| 1,257.2397
| 0.206578
| -351.165786
| -351.156653
| -351.155709
| -351.199545
| 35.503
|
CCC1=CCCC11CC1
|
CCC1=CCCC12CC2
| false
|
CCC1CCCC12CC2
|
C1=CC2(CC1)CC2
| 122.211
| 39.275
| 2.8968
| 0
| 0
|
119,592
| 4.31336
| 0.92753
| 0.84613
| 1.6686
| 83.91
| -0.241
| 0.0064
| 0.2475
| 1,457.2289
| 0.182175
| -387.090147
| -387.081277
| -387.080333
| -387.124119
| 33.743
|
CCCC12OC1CC=C2
|
CCCC12C=CCC1O2
| false
|
CCCC12CCCC1C2
|
C1=CC2OC2C1
| 124.183
| 36.269
| 1.884
| 1
| 0
|
95,694
| 2.89552
| 1.19797
| 0.94216
| 4.5163
| 78.8
| -0.2565
| 0.0177
| 0.2742
| 1,293.9128
| 0.183921
| -424.279887
| -424.271197
| -424.270252
| -424.313184
| 33.456
|
CC1CCOC(=O)CC1
|
CC1CCOC(=O)CC1
| true
|
CC1CCCC(C)CC1
|
O=C1CCCCCO1
| 128.171
| 33.974
| 1.3496
| 2
| 0
|
88,068
| 2.24018
| 1.44012
| 1.10168
| 2.7896
| 68.87
| -0.243
| -0.0342
| 0.2089
| 1,134.8095
| 0.133226
| -458.919215
| -458.910289
| -458.909345
| -458.95376
| 31.904
|
OC1CC11COC1C=O
|
O=CC1OCC12CC2O
| false
|
CCC1CCC12CC2C
|
C1CC12COC2
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
19,915
| 4.04535
| 1.89662
| 1.67169
| 2.4261
| 63.83
| -0.221
| 0.0528
| 0.2738
| 823.4615
| 0.129006
| -383.629473
| -383.622314
| -383.62137
| -383.661194
| 26.864
|
COC1C2C3OC3C12
|
COC1C2C3OC3C12
| true
|
CCC1C2C3CC3C12
|
C1C2C1C1OC21
| 112.128
| 26.438
| 0.0284
| 2
| 0
|
56,703
| 2.73273
| 1.32791
| 1.01942
| 2.8533
| 78.67
| -0.2603
| 0.0095
| 0.2698
| 1,170.2363
| 0.134313
| -380.822619
| -380.81334
| -380.812396
| -380.856649
| 34.18
|
CC(C#N)C1(CN1)C#C
|
C#CC1(C(C)C#N)CN1
| false
|
CCC(C)C1(CC)CC1
|
C1CN1
| 120.155
| 34.3437
| 0.12128
| 2
| 1
|
48,178
| 4.91828
| 0.59857
| 0.53887
| 0.6535
| 75.92
| -0.2548
| -0.0983
| 0.1565
| 1,923.9613
| 0.131408
| -421.813896
| -421.803703
| -421.802759
| -421.851157
| 34.641
|
O=CC(=O)CCCC#C
|
C#CCCCC(=O)C=O
| false
|
CCCCCC(C)CC
| 124.139
| 33.755
| 0.5579
| 2
| 0
|
|
86,012
| 2.37919
| 1.61845
| 1.28396
| 3.3297
| 69.33
| -0.2525
| -0.0504
| 0.2021
| 1,024.868
| 0.134747
| -458.975268
| -458.966818
| -458.965874
| -459.007987
| 32.344
|
OC1CC(O)(C=O)C=C1
|
O=CC1(O)C=CC(O)C1
| false
|
CCC1(C)CCC(C)C1
|
C1=CCCC1
| 128.127
| 30.7776
| -0.7628
| 3
| 2
|
104,327
| 2.07809
| 1.48004
| 1.22271
| 1.4069
| 87.45
| -0.2213
| 0.0377
| 0.259
| 1,197.4588
| 0.204966
| -388.310799
| -388.300783
| -388.299839
| -388.345036
| 38.123
|
CC1=CCCC1(C)CO
|
CC1=CCCC1(C)CO
| true
|
CCC1(C)CCCC1C
|
C1=CCCC1
| 126.199
| 38.1838
| 1.7251
| 1
| 1
|
22,373
| 3.14458
| 1.19397
| 1.00972
| 2.242
| 76.73
| -0.2452
| -0.0087
| 0.2365
| 1,212.5949
| 0.146203
| -439.00687
| -438.998319
| -438.997375
| -439.040132
| 32.319
|
CC12COC1C(C2)=NO
|
CC12COC1C(=NO)C2
| false
|
CCC1CC2(C)CCC12
|
N=C1CC2COC12
| 127.143
| 31.6855
| 0.6254
| 3
| 1
|
102,731
| 2.76472
| 0.92915
| 0.76177
| 1.9718
| 77.08
| -0.2547
| 0.0131
| 0.2678
| 1,512.9831
| 0.158297
| -419.176207
| -419.166404
| -419.165459
| -419.212017
| 34.223
|
COC(CC1CN1)C#N
|
COC(C#N)CC1CN1
| false
|
CCC(CC)CC1CC1
|
C1CN1
| 126.159
| 32.8177
| -0.11312
| 3
| 1
|
91,260
| 3.73562
| 1.17487
| 0.96792
| 4.2269
| 77.07
| -0.2341
| -0.0407
| 0.1935
| 1,188.5335
| 0.13631
| -421.83105
| -421.823242
| -421.822298
| -421.863532
| 29.982
|
OC1CC2CC(=O)C=C12
|
O=C1C=C2C(O)CC2C1
| false
|
CC1CC2CC(C)C2C1
|
O=C1C=C2CCC2C1
| 124.139
| 31.8208
| 0.2664
| 2
| 1
|
113,411
| 4.36003
| 1.01741
| 0.95605
| 2.139
| 76.27
| -0.2583
| 0.076
| 0.3343
| 1,278.7701
| 0.159411
| -422.944259
| -422.936238
| -422.935293
| -422.977201
| 31.125
|
OCC1OC11C2CC1C2
|
OCC1OC12C1CC2C1
| false
|
CCC1CC12C1CC2C1
|
C1C2CC1C21CO1
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
116,422
| 2.85499
| 1.31085
| 0.95042
| 5.0251
| 71.73
| -0.2565
| -0.0019
| 0.2545
| 1,227.1576
| 0.161004
| -460.208155
| -460.199798
| -460.198854
| -460.241566
| 31.509
|
OCC1CCCOC1=O
|
O=C1OCCCC1CO
| false
|
CCC1CCCCC1C
|
O=C1CCCCO1
| 130.143
| 30.7688
| -0.0681
| 3
| 1
|
114,572
| 2.81698
| 1.18586
| 0.96968
| 3.109
| 77.79
| -0.2616
| 0.0099
| 0.2715
| 1,260.0066
| 0.147068
| -401.92729
| -401.918667
| -401.917723
| -401.960798
| 32.055
|
CCC1OC2CC12C#N
|
CCC1OC2CC12C#N
| true
|
CCC1CC2CC12CC
|
C1OC2CC12
| 123.155
| 31.615
| 1.07748
| 2
| 0
|
3,880
| 7.39742
| 2.3304
| 1.77513
| 3.6857
| 44.69
| -0.2229
| 0.031
| 0.2539
| 632.6095
| 0.068348
| -392.672883
| -392.666896
| -392.665952
| -392.702597
| 21.444
|
NC1=NNC(=O)O1
|
Nc1n[nH]c(=O)o1
| false
|
CC1CCC(C)C1
|
O=c1[nH]nco1
| 101.065
| 21.5361
| -1.0549
| 4
| 2
|
53,319
| 5.02523
| 0.74307
| 0.72573
| 1.7082
| 86.41
| -0.2271
| 0.0309
| 0.258
| 1,651.1506
| 0.15709
| -385.831254
| -385.821759
| -385.820815
| -385.867863
| 33.97
|
CC#CC1CC2(CC2)O1
|
CC#CC1CC2(CC2)O1
| true
|
CCCC1CC2(CC2)C1
|
C1CC2(CC2)O1
| 122.167
| 34.905
| 1.3312
| 1
| 0
|
78,710
| 3.12905
| 1.60669
| 1.24737
| 1.6074
| 83.08
| -0.2088
| 0.0064
| 0.2152
| 1,071.9434
| 0.171706
| -365.982073
| -365.974228
| -365.973284
| -366.013772
| 31.829
|
CC1C2N3C1C=CC23C
|
CC1C2C=CC3(C)C1N23
| false
|
CC1C2CCC3(C)C1C23
|
C1=CC2C3CC1N23
| 121.183
| 36.124
| 1.0174
| 1
| 0
|
56,975
| 2.85807
| 1.24456
| 0.97458
| 1.9272
| 80.59
| -0.2527
| 0.0569
| 0.3095
| 1,241.2062
| 0.157332
| -385.81734
| -385.808448
| -385.807503
| -385.851058
| 33.735
|
CC(C#C)C1CC2OC12
|
C#CC(C)C1CC2OC21
| false
|
CCC(C)C1CC2CC21
|
C1CC2OC12
| 122.167
| 34.765
| 1.043
| 1
| 0
|
40,803
| 3.74138
| 1.18458
| 0.98896
| 2.2264
| 76.94
| -0.2465
| 0.0216
| 0.2681
| 1,214.6344
| 0.159945
| -423.003757
| -422.995723
| -422.994779
| -423.036784
| 30.495
|
C1OC1C1CC=CCO1
|
C1=CCC(C2CO2)OC1
| false
|
C1CCC(C2CC2)CC1
|
C1=CCC(C2CO2)OC1
| 126.155
| 33.237
| 0.7303
| 2
| 0
|
43,509
| 2.50422
| 1.47085
| 1.04363
| 1.351
| 69.88
| -0.2632
| -0.0512
| 0.212
| 1,108.0502
| 0.099063
| -436.677983
| -436.669825
| -436.668881
| -436.711791
| 29.656
|
N=C1CC(=O)C(O1)C#C
|
C#CC1OC(=N)CC1=O
| false
|
CCC1CC(C)CC1C
|
N=C1CC(=O)CO1
| 123.111
| 31.0567
| -0.04513
| 3
| 1
|
14,206
| 2.68969
| 2.35946
| 1.80632
| 0.4674
| 79.21
| -0.2279
| 0.0937
| 0.3215
| 870.2627
| 0.177482
| -311.833241
| -311.825591
| -311.824647
| -311.864496
| 30.318
|
CC12CC3CC1C23C
|
CC12CC3CC1C32C
| false
|
CC12CC3CC1C32C
|
C1C2CC3C1C23
| 108.184
| 32.428
| 2.0524
| 0
| 0
|
112,961
| 3.8654
| 0.73794
| 0.66309
| 1.82
| 82.69
| -0.2549
| 0.0738
| 0.3287
| 1,741.7982
| 0.204026
| -425.412104
| -425.401558
| -425.400613
| -425.448139
| 38.764
|
CC(O)C1CC(CO)C1
|
CC(O)C1CC(CO)C1
| true
|
CCC1CC(C(C)C)C1
|
C1CCC1
| 130.187
| 34.9806
| 0.3857
| 2
| 2
|
814
| 6.54536
| 2.01636
| 1.5711
| 0.6622
| 61.44
| -0.2347
| 0.011
| 0.2457
| 750.3356
| 0.113734
| -324.550139
| -324.543733
| -324.542789
| -324.580435
| 24.048
|
ON=C1CC=CC1
|
ON=C1CC=CC1
| true
|
CCC1CCCC1
|
N=C1CC=CC1
| 97.117
| 27.5955
| 1.1666
| 2
| 1
|
76,533
| 2.51748
| 1.2297
| 1.19046
| 3.9709
| 82.13
| -0.2212
| -0.0229
| 0.1984
| 1,203.0247
| 0.168687
| -403.12834
| -403.118845
| -403.117901
| -403.162661
| 34.894
|
CC1N(C)C11CCC1=O
|
CC1N(C)C12CCC2=O
| false
|
CC1CCC12C(C)C2C
|
O=C1CCC12CN2
| 125.171
| 34.197
| 0.422
| 2
| 0
|
68,165
| 3.48928
| 1.41212
| 1.20847
| 4.7166
| 75.14
| -0.2572
| 0.019
| 0.2762
| 1,068.6314
| 0.160817
| -423.065488
| -423.057761
| -423.056816
| -423.097376
| 30.617
|
CC12CC(C1)C(=O)OC2
|
CC12COC(=O)C(C1)C2
| false
|
CC1CCC2(C)CC1C2
|
O=C1OCC2CC1C2
| 126.155
| 31.79
| 0.9595
| 2
| 0
|
95,413
| 2.98577
| 1.20672
| 0.92558
| 1.8342
| 84.39
| -0.2355
| 0.0196
| 0.2551
| 1,338.5556
| 0.194545
| -404.373334
| -404.363952
| -404.363008
| -404.407351
| 35.429
|
CC1CCN=C(C)OC1
|
CC1=NCCC(C)CO1
| false
|
CC1CCCC(C)CC1
|
C1=NCCCCO1
| 127.187
| 37.709
| 1.4612
| 2
| 0
|
73,513
| 3.0174
| 1.73066
| 1.35325
| 1.3717
| 81.86
| -0.2104
| 0.0103
| 0.2208
| 997.6516
| 0.159646
| -385.836299
| -385.828703
| -385.827759
| -385.867817
| 30.847
|
CC12OCC=C1C1CC21
|
CC12OCC=C1C1CC12
| false
|
CC12CCCC1C1CC12
|
C1=C2C3CC3C2OC1
| 122.167
| 34.037
| 1.3514
| 1
| 0
|
34,570
| 4.50402
| 1.17018
| 1.06263
| 1.3967
| 78.2
| -0.243
| -0.0317
| 0.2114
| 1,138.3411
| 0.124836
| -400.717473
| -400.709974
| -400.70903
| -400.749845
| 28.656
|
C#CC1=NC2CCC2O1
|
C#CC1=NC2CCC2O1
| true
|
CCC1CC2CCC2C1
|
C1=NC2CCC2O1
| 121.139
| 34.163
| 0.5793
| 2
| 0
|
12,005
| 3.12214
| 1.95181
| 1.71506
| 1.5086
| 76.86
| -0.2261
| 0.0786
| 0.3047
| 900.9191
| 0.189789
| -329.11961
| -329.111764
| -329.110819
| -329.150958
| 31.593
|
CC1(C)CCN2CC12
|
CC1(C)CCN2CC21
| false
|
CC1(C)CCC2CC21
|
C1CC2CN2C1
| 111.188
| 33.759
| 1.1005
| 1
| 0
|
38,980
| 2.97899
| 1.64092
| 1.21956
| 1.1879
| 78.33
| -0.2484
| 0.0913
| 0.3397
| 1,047.6587
| 0.17447
| -403.11364
| -403.106517
| -403.105573
| -403.144946
| 29.421
|
C1C2NC22CCOCC12
|
C1CC23NC2CC3CO1
| false
|
C1CCC23CC2CC3C1
|
C1CC23NC2CC3CO1
| 125.171
| 33.1977
| 0.1372
| 2
| 1
|
112,606
| 2.84872
| 1.02668
| 0.89318
| 1.6094
| 80.15
| -0.2491
| -0.022
| 0.2272
| 1,400.2763
| 0.179591
| -424.220887
| -424.210849
| -424.209905
| -424.256391
| 36.188
|
COC1CC(C)(C1)C=O
|
COC1CC(C)(C=O)C1
| false
|
CCC1CC(C)(CC)C1
|
C1CCC1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
29,170
| 3.2211
| 1.40121
| 0.97645
| 3.0529
| 71.07
| -0.1979
| -0.037
| 0.1609
| 1,109.3354
| 0.101606
| -473.8554
| -473.847958
| -473.847014
| -473.887079
| 29.201
|
OC1=COC(=N)C(O)=C1
|
N=c1occ(O)cc1O
| false
|
CC1CCC(C)C(C)C1
|
N=c1cccco1
| 127.099
| 27.8923
| 0.17027
| 4
| 3
|
102,534
| 1.65801
| 1.33229
| 1.03801
| 4.6304
| 79.61
| -0.2315
| 0.0379
| 0.2694
| 1,341.4314
| 0.191957
| -441.504351
| -441.493122
| -441.492178
| -441.541391
| 39.02
|
CCC(CO)N(C)C=O
|
CCC(CO)N(C)C=O
| true
|
CCC(C)C(CC)CC
| 131.175
| 34.9918
| -0.1545
| 2
| 1
|
|
2,192
| 3.84376
| 2.57461
| 1.76901
| 4.1896
| 56.78
| -0.2678
| 0.0133
| 0.281
| 732.6435
| 0.124405
| -345.693035
| -345.685824
| -345.68488
| -345.724222
| 25.78
|
CC1OC(=O)C1C
|
CC1OC(=O)C1C
| true
|
CC1CC(C)C1C
|
O=C1CCO1
| 100.117
| 24.718
| 0.5678
| 2
| 0
|
62,179
| 4.93903
| 0.5673
| 0.52442
| 0.8528
| 81.08
| -0.3235
| 0.0209
| 0.3444
| 1,992.8509
| 0.158421
| -382.1123
| -382.102091
| -382.101147
| -382.148717
| 35.298
|
CC(CCCC#N)C#N
|
CC(C#N)CCCC#N
| false
|
CCCCCC(C)CC
| 122.171
| 34.241
| 1.83996
| 2
| 0
|
|
56,368
| 2.03777
| 1.47383
| 1.26551
| 2.7568
| 72.9
| -0.2767
| -0.0192
| 0.2575
| 1,090.4617
| 0.123614
| -396.918245
| -396.909166
| -396.908222
| -396.952149
| 32.463
|
CC(C#N)(C#N)C1CN1
|
CC(C#N)(C#N)C1CN1
| true
|
CCC(C)(CC)C1CC1
|
C1CN1
| 121.143
| 31.1237
| 0.01166
| 3
| 1
|
127,865
| 2.67605
| 1.58831
| 1.00327
| 1.0389
| 82.03
| -0.1946
| -0.0351
| 0.1596
| 1,131.637
| 0.126146
| -430.2354
| -430.22703
| -430.226086
| -430.268225
| 31.21
|
CN=C1C=NNN=C1N
|
CN=c1cn[nH]nc1N
| false
|
CCC1CCCCC1C
|
N=c1cn[nH]nc1
| 125.135
| 32.2821
| -1.0826
| 4
| 2
|
81,275
| 2.53724
| 1.58765
| 1.33448
| 4.3556
| 72.15
| -0.2189
| -0.021
| 0.1979
| 1,031.0556
| 0.148123
| -439.054511
| -439.046624
| -439.04568
| -439.086665
| 30.944
|
CN1C2CC1C(=O)C2O
|
CN1C2CC1C(O)C2=O
| false
|
CC1C(C)C2CC1C2C
|
O=C1CC2CC1N2
| 127.143
| 30.9698
| -0.9973
| 3
| 1
|
62,829
| 2.50491
| 1.76467
| 1.45985
| 1.3016
| 87.65
| -0.2018
| 0.0803
| 0.2822
| 1,037.2619
| 0.193767
| -367.071245
| -367.063017
| -367.062073
| -367.103128
| 34.342
|
CC1(C)C2CC11CCN21
|
CC1(C)C2CC13CCN23
| false
|
CC1(C)C2CC13CCC23
|
C1CC23CC(C2)N13
| 123.199
| 36.24
| 1.243
| 1
| 0
|
125,931
| 3.78056
| 1.35139
| 1.13955
| 2.1126
| 78.26
| -0.1857
| 0.0278
| 0.2134
| 1,095.995
| 0.151399
| -398.145475
| -398.13793
| -398.136986
| -398.177355
| 29.899
|
CC1CC2=NNC=C2N1
|
CC1Cc2n[nH]cc2N1
| false
|
CC1CC2CCCC2C1
|
c1[nH]nc2c1NCC2
| 123.159
| 35.3764
| 0.7662
| 2
| 2
|
28,123
| 5.1657
| 1.25158
| 1.01095
| 1.3773
| 80.39
| -0.1557
| 0.0445
| 0.2001
| 1,120.4242
| 0.127943
| -396.97167
| -396.963994
| -396.96305
| -397.003341
| 30.243
|
NC1=CC2=C(N1)C=CN2
|
Nc1cc2[nH]ccc2[nH]1
| false
|
CC1CC2CCCC2C1
|
c1cc2[nH]ccc2[nH]1
| 121.143
| 37.0618
| 1.0782
| 1
| 3
|
56,845
| 3.02834
| 1.16836
| 1.00293
| 1.9482
| 80.89
| -0.239
| 0.0569
| 0.2959
| 1,242.984
| 0.157624
| -385.806963
| -385.798089
| -385.797145
| -385.840825
| 33.548
|
CC(C#C)C1C2COC12
|
C#CC(C)C1C2COC21
| false
|
CCC(C)C1C2CCC21
|
C1OC2CC12
| 122.167
| 34.717
| 0.9005
| 1
| 0
|
86,573
| 2.87494
| 1.15684
| 0.89015
| 3.6593
| 75.54
| -0.2451
| 0.0291
| 0.2742
| 1,323.5826
| 0.169787
| -440.312929
| -440.30289
| -440.301946
| -440.348426
| 36.578
|
CC1CC(C1O)C(N)=O
|
CC1CC(C(N)=O)C1O
| false
|
CC(C)C1CC(C)C1C
|
C1CCC1
| 129.159
| 32.4722
| -0.5114
| 2
| 2
|
52,576
| 1.81435
| 0.92508
| 0.64263
| 4.343
| 86.22
| -0.2636
| 0.0189
| 0.2825
| 1,749.333
| 0.120701
| -363.568101
| -363.557171
| -363.556227
| -363.607856
| 35.272
|
CC#CC(C#N)C#CC
|
CC#CC(C#N)C#CC
| true
|
CCCC(CC)CCC
| 117.151
| 36.003
| 1.17278
| 1
| 0
|
|
120,765
| 3.30351
| 0.87855
| 0.77295
| 1.7023
| 80.15
| -0.2453
| 0.0869
| 0.3322
| 1,546.3699
| 0.181167
| -424.172972
| -424.16332
| -424.162376
| -424.208463
| 34.569
|
COCC1CC1C1CO1
|
COCC1CC1C1CO1
| true
|
CCCC1CC1C1CC1
|
C1CC1C1CO1
| 128.171
| 33.213
| 0.6677
| 2
| 0
|
21,126
| 5.1099
| 1.73182
| 1.3398
| 3.9262
| 67.34
| -0.2349
| -0.069
| 0.166
| 871.3489
| 0.096362
| -390.921413
| -390.914497
| -390.913553
| -390.952837
| 24.815
|
CN=C1N=CNN=N1
|
CN=c1nc[nH]nn1
| false
|
CCC1CCCCC1
|
N=c1nc[nH]nn1
| 111.108
| 25.6647
| -1.2698
| 4
| 1
|
656
| 4.72529
| 4.53743
| 2.54778
| 0.2447
| 61.37
| -0.2343
| 0.0337
| 0.268
| 552.2096
| 0.145885
| -234.520624
| -234.515101
| -234.514157
| -234.549276
| 21.521
|
C1CCC=CC1
|
C1=CCCCC1
| false
|
C1CCCCC1
|
C1=CCCCC1
| 82.146
| 27.608
| 2.1166
| 0
| 0
|
32,266
| 2.6406
| 1.64583
| 1.02134
| 3.1714
| 76.21
| -0.2117
| -0.0138
| 0.1979
| 1,116.2524
| 0.126571
| -434.122412
| -434.114353
| -434.113409
| -434.154969
| 30.028
|
COC1=NC=NC=C1N
|
COc1ncncc1N
| false
|
CCC1CCCCC1C
|
c1cncnc1
| 125.131
| 32.9964
| 0.0674
| 4
| 1
|
99,697
| 1.87335
| 1.00923
| 0.78001
| 1.5112
| 90.71
| -0.2425
| 0.059
| 0.3015
| 1,621.3111
| 0.202216
| -388.272552
| -388.260525
| -388.259581
| -388.311641
| 41.63
|
CC#CC(CO)C(C)C
|
CC#CC(CO)C(C)C
| true
|
CCCC(CC)C(C)C
| 126.199
| 38.8638
| 1.2742
| 1
| 1
|
|
116,659
| 3.05
| 0.70596
| 0.59493
| 5.6349
| 81.72
| -0.2326
| -0.0115
| 0.2211
| 1,859.4171
| 0.166911
| -440.285815
| -440.274823
| -440.273879
| -440.323985
| 36.889
|
COC=NC(C)CC=O
|
COC=NC(C)CC=O
| true
|
CCCCC(C)CCC
| 129.159
| 35.644
| 0.6386
| 3
| 0
|
|
3,788
| 7.96841
| 2.14392
| 1.71102
| 3.4272
| 52.47
| -0.2335
| 0.0076
| 0.2411
| 691.0178
| 0.091696
| -356.696744
| -356.690383
| -356.689439
| -356.727281
| 21.796
|
CNC1=NC=NO1
|
CNc1ncno1
| false
|
CCC1CCCC1
|
c1ncon1
| 99.093
| 23.8447
| 0.1113
| 4
| 1
|
72,720
| 2.58495
| 1.94164
| 1.54354
| 1.8703
| 82.29
| -0.2304
| 0.0619
| 0.2923
| 970.3026
| 0.183415
| -386.984008
| -386.976533
| -386.975589
| -387.015103
| 32.033
|
CC12CCC11CCC2O1
|
CC12CCC13CCC2O3
| false
|
CC12CCC13CCC2C3
|
C1CC23CCC2C1O3
| 124.183
| 34.179
| 1.7179
| 1
| 0
|
28,216
| 4.76499
| 1.26245
| 1.01819
| 2.5493
| 72.47
| -0.1972
| 0.0047
| 0.202
| 1,142.6335
| 0.125767
| -437.909788
| -437.902073
| -437.901129
| -437.942635
| 27.848
|
CC1=NC2=C(CCO2)O1
|
Cc1nc2c(o1)CCO2
| false
|
CC1CC2CCCC2C1
|
c1nc2c(o1)CCO2
| 125.127
| 30.439
| 0.91792
| 3
| 0
|
95,888
| 2.79774
| 1.22175
| 0.97389
| 3.9375
| 71.8
| -0.2511
| -0.0236
| 0.2275
| 1,229.6145
| 0.158864
| -460.17616
| -460.167438
| -460.166494
| -460.209866
| 32.592
|
OC1CCOC(C1)C=O
|
O=CC1CC(O)CCO1
| false
|
CCC1CCCC(C)C1
|
C1CCOCC1
| 130.143
| 31.0448
| -0.2748
| 3
| 1
|
15,617
| 3.45728
| 1.73777
| 1.2797
| 1.2353
| 67.05
| -0.2525
| 0.0232
| 0.2757
| 978.7651
| 0.141718
| -401.01234
| -401.003961
| -401.003017
| -401.045705
| 29.143
|
CN=C1OCOC1C
|
CN=C1OCOC1C
| true
|
CCC1CCCC1C
|
N=C1COCO1
| 115.132
| 29.858
| 0.4075
| 3
| 0
|
90,324
| 2.52489
| 1.67618
| 1.21615
| 3.8307
| 78.83
| -0.2441
| 0.0249
| 0.269
| 1,086.5068
| 0.171897
| -403.134245
| -403.125986
| -403.125042
| -403.166827
| 32.236
|
CC1OC2=NCC(C)C12
|
CC1CN=C2OC(C)C21
| false
|
CC1CCC2CC(C)C12
|
C1CC2COC2=N1
| 125.171
| 35.503
| 1.0695
| 2
| 0
|
45,168
| 2.9736
| 1.82109
| 1.59585
| 4.9202
| 70.72
| -0.254
| 0.0175
| 0.2715
| 890.7424
| 0.140103
| -421.883824
| -421.877657
| -421.876713
| -421.914196
| 25.928
|
O=C1OC2CC3C(C2)C13
|
O=C1OC2CC3C(C2)C13
| true
|
CC1CC2CC3C(C2)C13
|
O=C1OC2CC3C(C2)C13
| 124.139
| 29.584
| 0.5678
| 2
| 0
|
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