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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100,938
| 1.76305
| 1.0113
| 0.78928
| 2.0313
| 84.96
| -0.2592
| 0.0688
| 0.328
| 1,618.8193
| 0.226315
| -426.6202
| -426.608163
| -426.607219
| -426.658032
| 42.87
|
CCC(CO)C(C)CO
|
CCC(CO)C(C)CO
| true
|
CCC(C)C(CC)CC
| 132.203
| 37.1166
| 0.6333
| 2
| 2
|
|
84,072
| 2.35917
| 1.64529
| 1.084
| 1.5514
| 71.53
| -0.2465
| -0.0645
| 0.1821
| 1,106.5399
| 0.13585
| -455.181147
| -455.172243
| -455.171299
| -455.21451
| 33.367
|
CC1N=C(N)C(=O)C1O
|
CC1N=C(N)C(=O)C1O
| true
|
CC1CC(C)C(C)C1C
|
O=C1C=NCC1
| 128.131
| 32.0982
| -1.3243
| 4
| 2
|
81,774
| 2.05113
| 1.62913
| 1.25678
| 0.2605
| 92.29
| -0.2412
| 0.0803
| 0.3215
| 1,200.1811
| 0.227387
| -352.345321
| -352.335191
| -352.334247
| -352.379002
| 40.085
|
CC1C2CC2(C)C1(C)C
|
CC1C2CC2(C)C1(C)C
| true
|
CC1C2CC2(C)C1(C)C
|
C1CC2CC12
| 124.227
| 39.159
| 2.6885
| 0
| 0
|
105,911
| 2.13403
| 1.90298
| 1.24114
| 1.0715
| 75.47
| -0.2375
| 0.0722
| 0.3096
| 1,062.4591
| 0.158558
| -422.936395
| -422.928068
| -422.927124
| -422.969324
| 31.872
|
COC12C(O)C3C1CC23
|
COC12C(O)C3C1CC32
| false
|
CCC12C(C)C3C1CC32
|
C1C2C3CC2C13
| 126.155
| 30.8338
| 0.012
| 2
| 1
|
62,632
| 2.75438
| 1.9094
| 1.64783
| 1.7938
| 71.97
| -0.2377
| 0.0878
| 0.3255
| 915.3856
| 0.160157
| -423.019099
| -423.011742
| -423.010798
| -423.050313
| 30.266
|
CC1(C)C2C3OC1OC23
|
CC1(C)C2OC3C(O2)C31
| false
|
CC1(C)C2CC3C(C2)C31
|
C1C2OC3C1C3O2
| 126.155
| 30.805
| 0.7661
| 2
| 0
|
75,837
| 2.55198
| 1.63129
| 1.21735
| 4.2252
| 67.28
| -0.2623
| 0.0057
| 0.268
| 1,037.46
| 0.13511
| -458.989169
| -458.980981
| -458.980037
| -459.021659
| 31.498
|
CC1C(=O)OC2CC12O
|
CC1C(=O)OC2CC21O
| false
|
CC1CC2CC2(C)C1C
|
O=C1CC2CC2O1
| 128.127
| 28.6108
| -0.3173
| 3
| 1
|
51,524
| 5.62983
| 0.72258
| 0.68001
| 3.4221
| 76.23
| -0.2493
| -0.0264
| 0.223
| 1,599.0622
| 0.132975
| -421.777045
| -421.767781
| -421.766837
| -421.812844
| 32.462
|
O=CCC1CC(O1)C#C
|
C#CC1CC(CC=O)O1
| false
|
CCCC1CC(CC)C1
|
C1COC1
| 124.139
| 32.792
| 0.3661
| 2
| 0
|
103,947
| 3.73253
| 0.97129
| 0.92798
| 2.0097
| 78.99
| -0.2562
| 0.0619
| 0.3182
| 1,367.3655
| 0.180139
| -424.19782
| -424.188368
| -424.187424
| -424.232084
| 36.169
|
CCC1(O)CC2(CO2)C1
|
CCC1(O)CC2(CO2)C1
| true
|
CCC1(C)CC2(CC2)C1
|
C1CC2(C1)CO2
| 128.171
| 33.1578
| 0.6903
| 2
| 1
|
68,905
| 2.62892
| 1.51366
| 1.16788
| 4.3834
| 75.36
| -0.2625
| 0.013
| 0.2755
| 1,112.1262
| 0.158297
| -423.074109
| -423.065533
| -423.064589
| -423.106874
| 33.138
|
CC12CC1(C)OC(=O)C2
|
CC12CC(=O)OC1(C)C2
| false
|
CC1CC2(C)CC2(C)C1
|
O=C1CC2CC2O1
| 126.155
| 31.838
| 1.102
| 2
| 0
|
25,787
| 4.40645
| 1.05017
| 0.84894
| 3.7277
| 72.37
| -0.2069
| -0.0237
| 0.1832
| 1,279.479
| 0.113378
| -454.004405
| -453.995777
| -453.994833
| -454.037846
| 31.621
|
NC(=O)C1=CC(N)=CO1
|
NC(=O)c1cc(N)co1
| false
|
CC1CCC(C(C)C)C1
|
c1ccoc1
| 126.115
| 31.6383
| -0.0393
| 3
| 2
|
23,845
| 3.37764
| 2.36613
| 1.39141
| 4.4329
| 62.23
| -0.2143
| -0.034
| 0.1803
| 792.989
| 0.085898
| -418.812364
| -418.806161
| -418.805217
| -418.842699
| 23.651
|
FC1=NNC=CC1=N
|
N=c1cc[nH]nc1F
| false
|
CC1CCCCC1C
|
N=c1cc[nH]nc1
| 113.095
| 24.4004
| 0.02827
| 2
| 2
|
12,411
| 2.73389
| 1.91786
| 1.38704
| 1.6231
| 77.16
| -0.2561
| 0.0624
| 0.3185
| 1,001.5931
| 0.202174
| -350.233783
| -350.225464
| -350.22452
| -350.265782
| 32.963
|
CC1CCCCC1O
|
CC1CCCCC1O
| true
|
CC1CCCCC1C
|
C1CCCCC1
| 114.188
| 33.6388
| 1.5574
| 1
| 1
|
83,201
| 3.05832
| 1.47998
| 1.29493
| 4.0208
| 61.07
| -0.2491
| -0.0051
| 0.244
| 983.0792
| 0.112718
| -494.890984
| -494.883552
| -494.882608
| -494.923228
| 28.107
|
OC1C2OCC(=O)OC12
|
O=C1COC2C(O)C2O1
| false
|
CC1CCC2C(C)C2C1
|
O=C1COC2CC2O1
| 130.099
| 25.6268
| -1.3285
| 4
| 1
|
3,560
| 5.04331
| 2.94204
| 2.89961
| 0.1781
| 66.56
| -0.2489
| 0.0989
| 0.3478
| 591.5789
| 0.152218
| -272.542567
| -272.537534
| -272.53659
| -272.570884
| 22.032
|
C1C2C1C1CC2C1
|
C1C2CC1C1CC21
| false
|
C1C2CC1C1CC21
|
C1C2CC1C1CC21
| 94.157
| 27.811
| 1.6623
| 0
| 0
|
82,572
| 3.40035
| 1.33383
| 1.16403
| 2.4818
| 74.7
| -0.2405
| 0.0668
| 0.3073
| 1,109.2333
| 0.158588
| -422.958849
| -422.950718
| -422.949774
| -422.991692
| 31.02
|
CC1C2OC3(COC3)C12
|
CC1C2OC3(COC3)C12
| true
|
CC1C2CC3(CCC3)C12
|
C1C2OC3(COC3)C12
| 126.155
| 31.077
| 0.4201
| 2
| 0
|
72,019
| 2.78816
| 2.03532
| 1.83893
| 1.6669
| 79.89
| -0.2231
| 0.0971
| 0.3202
| 883.8767
| 0.174552
| -365.993944
| -365.98747
| -365.986526
| -366.024205
| 28.342
|
CC12CC3CC1C1C3N21
|
CC12CC3CC1C1C3N12
| false
|
CC12CC3CC1C1C3C12
|
C1C2CC3C1C1C2N31
| 121.183
| 34.034
| 0.8513
| 1
| 0
|
118,764
| 2.66749
| 1.01197
| 0.85981
| 1.9846
| 82.83
| -0.2475
| 0.0787
| 0.3262
| 1,479.8141
| 0.203661
| -425.410834
| -425.400505
| -425.399561
| -425.446331
| 38.358
|
COCC1(O)CC(C)C1
|
COCC1(O)CC(C)C1
| true
|
CCCC1(C)CC(C)C1
|
C1CCC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
30,717
| 2.8299
| 1.17525
| 0.89949
| 1.5535
| 91.29
| -0.1862
| 0.0535
| 0.2398
| 1,392.5811
| 0.193586
| -367.271429
| -367.261043
| -367.260099
| -367.307201
| 37.705
|
CCC1=C(C)C(C)=CN1
|
CCc1[nH]cc(C)c1C
| false
|
CCC1CCC(C)C1C
|
c1cc[nH]c1
| 123.199
| 39.6447
| 2.19394
| 0
| 1
|
94,687
| 2.42731
| 1.61455
| 1.19266
| 1.5745
| 78.32
| -0.2411
| 0.0659
| 0.307
| 1,119.7522
| 0.18135
| -424.226597
| -424.2174
| -424.216456
| -424.259683
| 35.774
|
CC1OCC2(O)CC12C
|
CC1OCC2(O)CC12C
| true
|
CC1CCC2(C)CC12C
|
C1OCC2CC12
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
76,225
| 2.56354
| 1.48896
| 1.16066
| 1.4408
| 88.03
| -0.2189
| 0.0221
| 0.241
| 1,180.7594
| 0.193805
| -367.213618
| -367.204346
| -367.203402
| -367.246863
| 36.128
|
CC1C(C)=CC2NC12C
|
CC1=CC2NC2(C)C1C
| false
|
CC1CC2CC2(C)C1C
|
C1=CC2NC2C1
| 123.199
| 38.2497
| 1.3129
| 1
| 1
|
123,458
| 5.08333
| 0.92758
| 0.82032
| 4.5002
| 70.32
| -0.2563
| -0.0099
| 0.2464
| 1,340.9254
| 0.124862
| -437.852098
| -437.844425
| -437.843481
| -437.885595
| 27.792
|
C(C1CO1)C1=CON=C1
|
c1nocc1CC1CO1
| false
|
C1CCC(CC2CC2)C1
|
c1nocc1CC1CO1
| 125.127
| 29.947
| 0.6159
| 3
| 0
|
126,277
| 3.07007
| 1.29533
| 0.9854
| 2.901
| 83.64
| -0.224
| 0.034
| 0.2579
| 1,243.2422
| 0.161389
| -382.062865
| -382.054533
| -382.053589
| -382.096967
| 30.505
|
CCC1=C2CCN2N=C1
|
CCc1cnn2c1CC2
| false
|
CCC1CCC2CCC12
|
c1cc2n(n1)CC2
| 122.171
| 35.309
| 1.0016
| 2
| 0
|
20,996
| 3.66324
| 1.75107
| 1.20469
| 1.745
| 73.1
| -0.1913
| 0.0386
| 0.2299
| 1,004.6071
| 0.143092
| -360.071531
| -360.062899
| -360.061955
| -360.105233
| 30.553
|
CN1C=C(C)C(N)=N1
|
Cc1cn(C)nc1N
| false
|
CC1CC(C)C(C)C1
|
c1cn[nH]c1
| 111.148
| 32.3574
| 0.31072
| 3
| 1
|
63,774
| 3.29409
| 1.19216
| 1.04153
| 3.5647
| 77.03
| -0.2333
| -0.0226
| 0.2108
| 1,201.2628
| 0.156682
| -422.998388
| -422.989473
| -422.988529
| -423.031839
| 33.736
|
CC1(C)OC2C(C=O)C12
|
CC1(C)OC2C(C=O)C21
| false
|
CCC1C2CC(C)(C)C12
|
C1OC2CC12
| 126.155
| 31.996
| 0.6087
| 2
| 0
|
100,613
| 2.19546
| 1.28454
| 0.90351
| 3.0668
| 86.65
| -0.2262
| -0.035
| 0.1911
| 1,362.3033
| 0.168778
| -399.340972
| -399.330013
| -399.329069
| -399.377716
| 37.467
|
CCN(C)C(=NC)C#N
|
CCN(C)C(C#N)=NC
| false
|
CCC(C)C(CC)CC
| 125.175
| 37.276
| 0.48998
| 2
| 0
|
|
4,477
| 3.54077
| 1.88041
| 1.23904
| 2.0378
| 61.55
| -0.1843
| 0.0368
| 0.2211
| 925.682
| 0.10761
| -415.903644
| -415.895895
| -415.894951
| -415.935334
| 28.514
|
CC1=C(O)N=C(N)O1
|
Cc1oc(N)nc1O
| false
|
CC1CC(C)C(C)C1
|
c1cocn1
| 114.104
| 27.3172
| 0.27082
| 4
| 2
|
125,518
| 4.58887
| 0.91244
| 0.80417
| 1.2303
| 68.98
| -0.2738
| -0.0505
| 0.2232
| 1,377.7901
| 0.111534
| -450.12447
| -450.115767
| -450.114823
| -450.160184
| 28.887
|
CC1=NN(CC=O)N=N1
|
Cc1nnn(CC=O)n1
| false
|
CCCC1CCC(C)C1
|
c1nn[nH]n1
| 126.119
| 28.618
| -0.81958
| 5
| 0
|
125,480
| 5.38602
| 1.05348
| 0.88595
| 4.0857
| 74.28
| -0.247
| -0.0997
| 0.1473
| 1,236.8584
| 0.100051
| -432.885593
| -432.877572
| -432.876628
| -432.919289
| 27.775
|
CC1=NC=C(C=O)N=N1
|
Cc1ncc(C=O)nn1
| false
|
CCC1CCC(C)CC1
|
c1cnncn1
| 123.115
| 29.9515
| -0.00748
| 4
| 0
|
130,523
| 4.13932
| 1.70174
| 1.20596
| 1.9525
| 68.57
| -0.2796
| -0.0807
| 0.1988
| 905.8907
| 0.080548
| -431.690173
| -431.684379
| -431.683435
| -431.720273
| 22.672
|
O1N=NC2=C1C=CN=C2
|
c1cc2onnc2cn1
| false
|
C1CCC2CCCC2C1
|
c1cc2onnc2cn1
| 121.099
| 29.599
| 0.6178
| 4
| 0
|
52,583
| 2.08992
| 1.07027
| 0.7348
| 5.128
| 81.22
| -0.2675
| 0.0227
| 0.2902
| 1,538.0394
| 0.144007
| -401.936754
| -401.925743
| -401.924799
| -401.974853
| 37.265
|
CC#CC(C#N)C(C)O
|
CC#CC(C#N)C(C)O
| true
|
CCCC(CC)C(C)C
| 123.155
| 34.2338
| 0.53028
| 2
| 1
|
|
38,172
| 2.72263
| 2.01765
| 1.33336
| 2.4719
| 72.54
| -0.2363
| 0.0025
| 0.2388
| 941.0427
| 0.138458
| -417.962436
| -417.955584
| -417.95464
| -417.993667
| 27.158
|
C1N2C=NCC3OCC123
|
C1=NCC2OCC23CN13
| false
|
C1CC2CCC23CC3C1
|
C1=NCC2OCC23CN13
| 124.143
| 32.536
| -0.5185
| 3
| 0
|
128,328
| 4.89679
| 0.96001
| 0.81279
| 1.6001
| 71.96
| -0.1941
| 0.0485
| 0.2426
| 1,396.8068
| 0.137168
| -451.3455
| -451.336272
| -451.335328
| -451.379819
| 32.237
|
CNC1=NNC(OC)=N1
|
CNc1n[nH]c(OC)n1
| false
|
CCC1CCC(CC)C1
|
c1nc[nH]n1
| 128.135
| 32.4814
| -0.145
| 4
| 2
|
30,218
| 3.34683
| 1.29609
| 1.00147
| 1.9824
| 88.69
| -0.1864
| 0.0546
| 0.241
| 1,242.3482
| 0.171823
| -366.028329
| -366.019543
| -366.018598
| -366.062153
| 32.709
|
CC1CN2C1=CC=C2C
|
Cc1ccc2n1CC2C
| false
|
CC1CC2C(C)CCC12
|
c1cc2n(c1)CC2
| 121.183
| 37.584
| 1.91362
| 1
| 0
|
49,312
| 3.18422
| 1.20114
| 0.90303
| 6.1441
| 80.77
| -0.2162
| -0.0229
| 0.1933
| 1,254.9229
| 0.149657
| -439.101015
| -439.092842
| -439.091898
| -439.134052
| 30.668
|
O=CC1=CNCCOC1
|
O=CC1=CNCCOC1
| true
|
CCC1CCCCCC1
|
C1=CNCCOC1
| 127.143
| 32.9687
| -0.311
| 3
| 1
|
15,690
| 3.02645
| 1.96829
| 1.39509
| 4.4567
| 64.26
| -0.2342
| 0.0107
| 0.245
| 921.0652
| 0.143741
| -401.030606
| -401.02286
| -401.021915
| -401.062908
| 28.128
|
CNC1CCOC1=O
|
CNC1CCOC1=O
| true
|
CCC1CCCC1C
|
O=C1CCCO1
| 115.132
| 28.4237
| -0.4787
| 3
| 1
|
128,848
| 6.00817
| 0.6973
| 0.6621
| 1.8467
| 70.61
| -0.2601
| -0.0263
| 0.2338
| 1,667.0751
| 0.135883
| -455.134939
| -455.126208
| -455.125264
| -455.169997
| 29.879
|
COCCC1=NOC=N1
|
COCCc1ncon1
| false
|
CCCCC1CCCC1
|
c1ncon1
| 128.131
| 29.878
| 0.2585
| 4
| 0
|
37,195
| 2.82299
| 2.05064
| 1.74149
| 1.4749
| 69.63
| -0.2364
| 0.0355
| 0.2719
| 850.857
| 0.136982
| -421.706746
| -421.700261
| -421.699317
| -421.737134
| 27.183
|
C1C2C1C13COC21CO3
|
C1C2C1C13COC21CO3
| true
|
C1C2C1C13CCC21CC3
|
C1C2C1C13COC21CO3
| 124.139
| 28.963
| 0.1741
| 2
| 0
|
2,166
| 3.68939
| 3.11031
| 1.79971
| 3.2035
| 52.83
| -0.2438
| 0.0095
| 0.2533
| 681.764
| 0.115622
| -361.752301
| -361.745829
| -361.744885
| -361.78268
| 23.572
|
NC1CCOC1=O
|
NC1CCOC1=O
| true
|
CC1CCCC1C
|
O=C1CCCO1
| 101.105
| 23.5514
| -0.7394
| 3
| 1
|
88,936
| 3.1168
| 0.88252
| 0.73107
| 2.002
| 73.68
| -0.2452
| -0.0943
| 0.1509
| 1,532.198
| 0.144764
| -439.078507
| -439.068736
| -439.067792
| -439.115022
| 33.792
|
CC1NC1CC(=O)C=O
|
CC1NC1CC(=O)C=O
| true
|
CCC(C)CC1CC1C
|
C1CN1
| 127.143
| 32.0737
| -0.4952
| 3
| 1
|
83,141
| 2.02469
| 1.74529
| 1.42584
| 2.1831
| 79.03
| -0.2319
| -0.0215
| 0.2105
| 1,064.1007
| 0.170376
| -403.160264
| -403.151299
| -403.150355
| -403.193617
| 33.883
|
CC1N2CCC(=O)C12C
|
CC1N2CCC(=O)C12C
| true
|
CC1CCC2C(C)C12C
|
O=C1CCN2CC12
| 125.171
| 34.197
| 0.422
| 2
| 0
|
99,089
| 4.3069
| 0.75507
| 0.74885
| 6.5564
| 75.78
| -0.2394
| 0.0166
| 0.256
| 1,591.2655
| 0.157658
| -456.397434
| -456.386765
| -456.385821
| -456.435071
| 35.808
|
CNC(=O)CN(C)C=O
|
CNC(=O)CN(C)C=O
| true
|
CCC(C)CC(C)CC
| 130.147
| 32.7607
| -1.1794
| 2
| 1
|
|
56,759
| 2.87366
| 1.26615
| 1.0285
| 1.7046
| 80.23
| -0.2331
| 0.0479
| 0.281
| 1,205.0357
| 0.157248
| -385.809739
| -385.800771
| -385.799827
| -385.843542
| 33.997
|
CC(C#C)C12CC1OC2
|
C#CC(C)C12COC1C2
| false
|
CCC(C)C12CCC1C2
|
C1OC2CC12
| 122.167
| 34.787
| 1.0446
| 1
| 0
|
69,964
| 2.48693
| 1.85721
| 1.3801
| 2.4227
| 78.03
| -0.209
| 0.0711
| 0.2801
| 1,008.9233
| 0.170497
| -403.078379
| -403.07017
| -403.069226
| -403.110327
| 33.325
|
CC12CCN1C1CC21O
|
CC12CCN1C1CC12O
| false
|
CC12CCC1C1CC12C
|
C1CN2C1C1CC12
| 125.171
| 33.0828
| -0.0322
| 2
| 1
|
35,763
| 3.41516
| 1.39907
| 1.21
| 3.8032
| 71.75
| -0.2375
| 0.013
| 0.2505
| 1,032.8343
| 0.138595
| -417.970328
| -417.963184
| -417.96224
| -418.001952
| 28.05
|
N#CC1COC2CN1C2
|
N#CC1COC2CN1C2
| true
|
CCC1CCC2CC1C2
|
C1CN2CC(C2)O1
| 124.143
| 30.714
| -0.40702
| 3
| 0
|
82,285
| 2.44379
| 1.88971
| 1.2016
| 2.9511
| 79.02
| -0.2202
| -0.057
| 0.1631
| 1,035.1953
| 0.148552
| -401.954179
| -401.946345
| -401.945401
| -401.986501
| 30.475
|
CC1N2CC2C=CC1=O
|
CC1C(=O)C=CC2CN21
| false
|
CC1CCC2CC2C1C
|
O=C1C=CC2CN2C1
| 123.155
| 34.103
| 0.198
| 2
| 0
|
60,037
| 2.40575
| 1.04614
| 0.83377
| 2.432
| 74.01
| -0.2494
| -0.0516
| 0.1978
| 1,430.9836
| 0.153662
| -460.172392
| -460.161814
| -460.16087
| -460.209026
| 36.44
|
CC(C)OC(C=O)C=O
|
CC(C)OC(C=O)C=O
| true
|
CCC(CC)CC(C)C
| 130.143
| 32.137
| 0.1778
| 3
| 0
|
|
39,291
| 2.44124
| 1.93771
| 1.7156
| 0.0414
| 86.68
| -0.269
| 0.0777
| 0.3466
| 968.1984
| 0.211831
| -351.174331
| -351.167613
| -351.166669
| -351.204905
| 29.771
|
C1C2CCC3CCC2C13
|
C1CC2CCC3C1CC23
| false
|
C1CC2CCC3C1CC23
|
C1CC2CCC3C1CC23
| 122.211
| 37.045
| 2.4425
| 0
| 0
|
89,073
| 4.32793
| 0.73594
| 0.68516
| 2.4984
| 80.08
| -0.2353
| 0.0828
| 0.3182
| 1,697.9162
| 0.181144
| -424.176609
| -424.167112
| -424.166168
| -424.212101
| 35.214
|
OC1CC1OCC1CC1
|
OC1CC1OCC1CC1
| true
|
CC1CC1CCC1CC1
|
C1CC1COC1CC1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
39,716
| 3.57753
| 1.78439
| 1.57471
| 3.0461
| 67.74
| -0.2467
| -0.0147
| 0.2319
| 855.0432
| 0.11416
| -416.729017
| -416.722858
| -416.721914
| -416.759375
| 25.09
|
C1OC11C2C3C1N=CN23
|
C1=NC2C3C(N13)C21CO1
| false
|
C1CC2C3C1C3C21CC1
|
C1=NC2C3C(N13)C21CO1
| 122.127
| 30.378
| -0.7677
| 3
| 0
|
106,966
| 3.49041
| 1.05176
| 0.98676
| 3.0256
| 78.93
| -0.242
| 0.0718
| 0.3139
| 1,324.932
| 0.17954
| -424.197713
| -424.187993
| -424.187049
| -424.231948
| 36.913
|
CCC12CC(C)(O)C1O2
|
CCC12CC(C)(O)C1O2
| true
|
CCC12CC1C(C)(C)C2
|
C1CC2OC12
| 128.171
| 33.1358
| 0.6887
| 2
| 1
|
132,087
| 2.97887
| 1.41944
| 0.96712
| 3.2776
| 70.21
| -0.2305
| -0.0648
| 0.1657
| 1,114.9179
| 0.099511
| -481.850899
| -481.843168
| -481.842224
| -481.883345
| 28.619
|
CC1=C(F)C=CC(=O)O1
|
Cc1oc(=O)ccc1F
| false
|
CC1CCC(C)C(C)C1
|
O=c1cccco1
| 128.102
| 29.673
| 1.08732
| 2
| 0
|
85,939
| 2.43457
| 1.2839
| 1.09173
| 1.3812
| 88.45
| -0.2358
| 0.0753
| 0.3111
| 1,305.5777
| 0.227547
| -389.522681
| -389.512388
| -389.511444
| -389.557225
| 40.019
|
CC1CC(C)(C)OC1C
|
CC1CC(C)(C)OC1C
| true
|
CC1CC(C)(C)CC1C
|
C1CCOC1
| 128.215
| 38.407
| 2.2099
| 1
| 0
|
50,183
| 2.11863
| 1.87637
| 1.29313
| 1.6579
| 74.31
| -0.2364
| -0.0257
| 0.2107
| 1,003.1016
| 0.122499
| -400.665236
| -400.656987
| -400.656043
| -400.698443
| 30.449
|
O=CC1CN2C(C#C)C12
|
C#CC1C2C(C=O)CN12
| false
|
CCC1CC2C(CC)C12
|
C1CN2CC12
| 121.139
| 32.669
| -0.4989
| 2
| 0
|
65,944
| 2.21932
| 1.53267
| 1.35475
| 4.341
| 75.88
| -0.2723
| 0.007
| 0.2793
| 1,067.353
| 0.146268
| -401.929393
| -401.920621
| -401.919677
| -401.962795
| 32.773
|
CC1(OCC11CC1)C#N
|
CC1(C#N)OCC12CC2
| false
|
CCC1(C)CCC12CC2
|
C1CC12COC2
| 123.155
| 31.637
| 1.07908
| 2
| 0
|
81,869
| 2.86649
| 1.44989
| 1.09334
| 3.1448
| 75.21
| -0.2444
| -0.0182
| 0.2262
| 1,146.4401
| 0.157727
| -423.055712
| -423.046982
| -423.046037
| -423.088926
| 33.153
|
CC1C2OC2(C)CC1=O
|
CC1C(=O)CC2(C)OC12
| false
|
CC1CC2(C)CC2C1C
|
O=C1CC2OC2C1
| 126.155
| 32.066
| 0.7528
| 2
| 0
|
72,287
| 2.94449
| 1.54892
| 1.28324
| 1.2721
| 81.03
| -0.2396
| 0.0788
| 0.3184
| 1,063.3461
| 0.185513
| -387.075252
| -387.067669
| -387.066725
| -387.106712
| 31.643
|
OC12CC3CCCC1C23
|
OC12CC3CCCC1C32
| false
|
CC12CC3CCCC1C32
|
C1CC2CC3C(C1)C23
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
89,946
| 3.21834
| 1.30938
| 1.09454
| 3.0625
| 73.01
| -0.2572
| 0.0116
| 0.2688
| 1,102.6921
| 0.137752
| -417.980832
| -417.973082
| -417.972138
| -418.013206
| 29.996
|
OC1CC2(CNC12)C#N
|
N#CC12CNC1C(O)C2
| false
|
CCC12CCC1C(C)C2
|
C1CC2NCC12
| 124.143
| 30.4605
| -0.76722
| 3
| 2
|
116,968
| 12.57214
| 0.39541
| 0.38794
| 4.4625
| 91.17
| -0.2589
| 0.0261
| 0.2851
| 2,747.9735
| 0.169196
| -366.015125
| -366.004259
| -366.003314
| -366.054389
| 36.732
|
CCCC#CCCC#N
|
CCCC#CCCC#N
| true
|
CCCCCCCCC
| 121.183
| 37.531
| 2.09368
| 1
| 0
|
|
81,086
| 2.28281
| 1.5348
| 1.47746
| 2.8532
| 72.57
| -0.2527
| -0.0459
| 0.2068
| 1,000.059
| 0.122152
| -437.830031
| -437.821694
| -437.82075
| -437.863059
| 30.468
|
CN1C2CC1(C=O)C2=O
|
CN1C2CC1(C=O)C2=O
| true
|
CCC12CC(C1C)C2C
|
O=C1C2CC1N2
| 125.127
| 29.97
| -0.7891
| 3
| 0
|
87,617
| 2.7584
| 1.539
| 1.14967
| 2.2743
| 71.82
| -0.2074
| -0.0036
| 0.2038
| 1,052.7461
| 0.124543
| -437.911965
| -437.903936
| -437.902992
| -437.9444
| 30.701
|
OC1CC11C=CNC1=O
|
O=C1NC=CC12CC2O
| false
|
CC1CCCC12CC2C
|
O=C1NC=CC12CC2
| 125.127
| 30.3395
| -0.6191
| 2
| 2
|
116,741
| 4.38897
| 0.71709
| 0.62111
| 2.5689
| 72.53
| -0.2653
| -0.0979
| 0.1674
| 1,733.6707
| 0.120678
| -475.045939
| -475.036227
| -475.035283
| -475.082115
| 32.649
|
CCN=COC(=O)C=O
|
CCN=COC(=O)C=O
| true
|
CCCCCC(C)CC
| 129.115
| 31.189
| -0.2233
| 4
| 0
|
|
88,751
| 3.66679
| 1.0475
| 0.91416
| 1.7549
| 82.57
| -0.2455
| 0.0881
| 0.3336
| 1,339.7659
| 0.182326
| -387.037378
| -387.028784
| -387.02784
| -387.071041
| 33.088
|
CC1CC1C1CC2OC12
|
CC1CC1C1CC2OC21
| false
|
CC1CC1C1CC2CC21
|
C1CC1C1CC2OC21
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
29,531
| 3.06725
| 1.61325
| 1.07466
| 1.1221
| 71.87
| -0.1849
| 0.0296
| 0.2145
| 1,071.3782
| 0.12656
| -437.886489
| -437.878842
| -437.877898
| -437.918679
| 28.997
|
NC1=COC2=C1OCC2
|
Nc1coc2c1OCC2
| false
|
CC1CCC2CCCC12
|
c1cc2c(o1)CCO2
| 125.127
| 32.3194
| 0.7967
| 3
| 1
|
49,739
| 2.58093
| 1.57418
| 1.39209
| 4.4544
| 72.35
| -0.2472
| 0.0095
| 0.2567
| 1,009.3553
| 0.149449
| -439.080731
| -439.073005
| -439.072061
| -439.113141
| 29.194
|
O=CN1C2CCOCC12
|
O=CN1C2CCOCC21
| false
|
CCC1C2CCCCC12
|
C1CC2NC2CO1
| 127.143
| 30.915
| -0.3841
| 2
| 0
|
65,233
| 2.90533
| 1.23127
| 1.11027
| 3.4386
| 71.29
| -0.2579
| 0.0076
| 0.2655
| 1,157.7757
| 0.147777
| -439.08365
| -439.075152
| -439.074207
| -439.117474
| 31.399
|
CC1(CN1)C1COC1=O
|
CC1(C2COC2=O)CN1
| false
|
CC1CCC1C1(C)CC1
|
O=C1OCC1C1CN1
| 127.143
| 30.8567
| -0.4787
| 3
| 1
|
90,358
| 2.24946
| 1.66653
| 1.38391
| 4.186
| 72.14
| -0.2352
| 0.0019
| 0.237
| 1,026.071
| 0.14655
| -439.076606
| -439.068132
| -439.067188
| -439.109508
| 32.374
|
CC12CC(=O)N1CC2O
|
CC12CC(=O)N1CC2O
| true
|
CC1CC2(C)C(C)CC12
|
O=C1CC2CCN12
| 127.143
| 30.7418
| -0.6481
| 2
| 1
|
94,034
| 4.62376
| 0.8631
| 0.7878
| 1.5399
| 84.36
| -0.231
| 0.0121
| 0.2431
| 1,480.7639
| 0.157352
| -385.864661
| -385.855303
| -385.854359
| -385.89956
| 34.215
|
CC1OCC(CC#C)=C1
|
C#CCC1=CC(C)OC1
| false
|
CCCC1CCC(C)C1
|
C1=CCOC1
| 122.167
| 36.947
| 1.3548
| 1
| 0
|
52,383
| 4.74178
| 0.56233
| 0.51354
| 1.9942
| 71.13
| -0.253
| -0.1026
| 0.1504
| 1,997.856
| 0.131342
| -458.991203
| -458.981027
| -458.980083
| -459.028873
| 33.432
|
O=CCCCC(=O)C=O
|
O=CCCCC(=O)C=O
| true
|
CCCCCC(C)CC
| 128.127
| 30.986
| 0.1236
| 3
| 0
|
|
129,799
| 3.5396
| 1.60716
| 1.11191
| 5.1938
| 71.46
| -0.1933
| -0.0158
| 0.1775
| 999.5255
| 0.104725
| -429.035925
| -429.028864
| -429.02792
| -429.0671
| 27.501
|
NC1=C2NN=NC2=CN1
|
Nc1[nH]cc2nn[nH]c12
| false
|
CC1CCC2CCCC12
|
c1[nH]cc2[nH]nnc12
| 123.119
| 32.6518
| -0.1318
| 3
| 3
|
22,656
| 4.90052
| 0.87907
| 0.79375
| 1.9704
| 72.97
| -0.232
| -0.0338
| 0.1981
| 1,386.7586
| 0.135528
| -455.109436
| -455.100739
| -455.099795
| -455.143532
| 31.547
|
ON=C1CNC(C1)C=O
|
O=CC1CC(=NO)CN1
| false
|
CCC1CCC(CC)C1
|
N=C1CCNC1
| 128.131
| 31.6932
| -0.6226
| 4
| 2
|
1,042
| 6.73652
| 1.9268
| 1.67619
| 3.4175
| 62.81
| -0.2142
| 0.0354
| 0.2496
| 770.3793
| 0.127282
| -304.746925
| -304.740221
| -304.739277
| -304.778331
| 24.253
|
CCC1=NC=CN1
|
CCc1ncc[nH]1
| false
|
CCC1CCCC1
|
c1c[nH]cn1
| 96.133
| 27.9657
| 0.9721
| 1
| 1
|
47,900
| 2.43838
| 1.54822
| 1.09773
| 5.5471
| 79.93
| -0.2023
| 0.0027
| 0.205
| 1,129.7724
| 0.162664
| -419.245355
| -419.237003
| -419.236059
| -419.27817
| 32.28
|
O=C1NCCCNC=C1
|
O=C1C=CNCCCN1
| false
|
CC1CCCCCCC1
|
O=C1C=CNCCCN1
| 126.159
| 34.7694
| -0.3904
| 2
| 2
|
122,048
| 2.46149
| 0.73721
| 0.59041
| 2.1646
| 81.26
| -0.2574
| -0.0545
| 0.2029
| 1,891.8155
| 0.178472
| -424.252125
| -424.241221
| -424.240277
| -424.289914
| 37.114
|
CCCCC(C=O)C=O
|
CCCCC(C=O)C=O
| true
|
CCCCC(CC)CC
| 128.171
| 35.143
| 1.1906
| 2
| 0
|
|
86,825
| 5.02983
| 0.70406
| 0.68723
| 3.1786
| 73.98
| -0.2395
| 0.0591
| 0.2986
| 1,649.935
| 0.159377
| -456.37066
| -456.361131
| -456.360187
| -456.406028
| 35.265
|
NC(=O)NC1CC(O)C1
|
NC(=O)NC1CC(O)C1
| true
|
CC(C)CC1CC(C)C1
|
C1CCC1
| 130.147
| 31.7479
| -0.822
| 2
| 3
|
101,363
| 3.15501
| 0.97284
| 0.85492
| 0.252
| 92.34
| -0.2481
| 0.0841
| 0.3322
| 1,502.8269
| 0.228772
| -352.335822
| -352.325947
| -352.325003
| -352.370708
| 37.865
|
CCC(C)C1CC2CC12
|
CCC(C)C1CC2CC21
| false
|
CCC(C)C1CC2CC21
|
C1CC2CC12
| 124.227
| 39.159
| 2.6885
| 0
| 0
|
116,480
| 3.02009
| 1.13242
| 0.8737
| 1.1543
| 88.41
| -0.2398
| 0.0149
| 0.2547
| 1,409.5729
| 0.206526
| -388.30075
| -388.29143
| -388.290486
| -388.335841
| 35.456
|
CCC1OCCCC=C1
|
CCC1C=CCCCO1
| false
|
CCC1CCCCCC1
|
C1=CCOCCC1
| 126.199
| 38.405
| 2.1316
| 1
| 0
|
19,581
| 3.61006
| 2.42836
| 2.03827
| 2.9683
| 59.81
| -0.2495
| -0.0101
| 0.2394
| 697.9202
| 0.10842
| -382.495493
| -382.489784
| -382.48884
| -382.525104
| 23.144
|
O=C1C2OC1C1CC21
|
O=C1C2OC1C1CC21
| true
|
CC1C2CC1C1CC21
|
O=C1C2OC1C1CC21
| 110.112
| 25.265
| -0.0274
| 2
| 0
|
116,565
| 3.41762
| 0.79513
| 0.70586
| 2.3481
| 87.31
| -0.2442
| 0.0334
| 0.2776
| 1,724.6901
| 0.192941
| -404.361023
| -404.350864
| -404.34992
| -404.397427
| 36.431
|
CCN=C1CC(CC)O1
|
CCN=C1CC(CC)O1
| true
|
CCCC1CC(CC)C1
|
N=C1CCO1
| 127.187
| 37.757
| 1.6037
| 2
| 0
|
3,008
| 6.35605
| 1.75381
| 1.45297
| 3.8156
| 55.32
| -0.2609
| -0.0061
| 0.2548
| 812.7204
| 0.112743
| -361.704371
| -361.697154
| -361.69621
| -361.736093
| 25.069
|
OCC(=O)N1CC1
|
O=C(CO)N1CC1
| false
|
CCC(C)C1CC1
|
C1CN1
| 101.105
| 23.6658
| -1.1791
| 2
| 1
|
50,468
| 4.33702
| 0.93412
| 0.80878
| 1.8892
| 73.65
| -0.2466
| -0.0375
| 0.2091
| 1,362.2071
| 0.148751
| -439.142026
| -439.133444
| -439.1325
| -439.176291
| 31.088
|
O=CC1CCC(=O)NC1
|
O=CC1CCC(=O)NC1
| true
|
CCC1CCC(C)CC1
|
O=C1CCCCN1
| 127.143
| 31.7977
| -0.2885
| 2
| 1
|
20,360
| 6.076
| 1.41066
| 1.23717
| 3.8487
| 63.07
| -0.2591
| -0.0363
| 0.2228
| 945.2922
| 0.107721
| -378.684759
| -378.678112
| -378.677168
| -378.716803
| 24.304
|
C1CC1C1=CON=N1
|
c1onnc1C1CC1
| false
|
C1CCC(C2CC2)C1
|
c1onnc1C1CC1
| 110.116
| 26.273
| 0.947
| 3
| 0
|
6,698
| 6.62975
| 0.71474
| 0.6682
| 4.0536
| 80.29
| -0.2627
| -0.0573
| 0.2054
| 1,660.5075
| 0.150635
| -347.795412
| -347.785605
| -347.784661
| -347.831835
| 33.236
|
CC(C)CC#CC=O
|
CC(C)CC#CC=O
| true
|
CCCCCC(C)C
| 110.156
| 33.295
| 1.2348
| 1
| 0
|
|
102,131
| 1.5621
| 1.16264
| 0.78878
| 2.1345
| 79.33
| -0.1538
| -0.0017
| 0.1521
| 1,477.1957
| 0.131484
| -492.272024
| -492.260567
| -492.259623
| -492.31135
| 37.389
|
NC=[NH+]C(CO)C([O-])=O
|
NC=[NH+]C(CO)C(=O)[O-]
| false
|
CCCC(CC)C(C)C
| 132.119
| 27.0949
| -4.8352
| 3
| 3
|
|
25,526
| 4.47177
| 0.88805
| 0.80051
| 2.3948
| 71.62
| -0.1998
| -0.0327
| 0.167
| 1,375.1159
| 0.111593
| -453.976061
| -453.967468
| -453.966524
| -454.010781
| 30.232
|
N=C1NC=C(CC=O)O1
|
N=c1[nH]cc(CC=O)o1
| false
|
CCCC1CCC(C)C1
|
N=c1[nH]cco1
| 126.115
| 28.6814
| -0.17143
| 3
| 2
|
74,183
| 2.44141
| 1.64757
| 1.06997
| 4.5139
| 79.94
| -0.2327
| -0.0254
| 0.2074
| 1,128.6205
| 0.149313
| -401.992377
| -401.984413
| -401.983469
| -402.024759
| 31.037
|
CC1=CC(=O)NC2CC12
|
CC1=CC(=O)NC2CC12
| true
|
CC1CC(C)C2CC2C1
|
O=C1C=CC2CC2N1
| 123.155
| 33.7947
| 0.451
| 1
| 1
|
122,948
| 4.03154
| 0.56735
| 0.56041
| 3.235
| 79.89
| -0.2607
| 0.0709
| 0.3316
| 2,063.9571
| 0.203073
| -462.545515
| -462.534038
| -462.533094
| -462.583527
| 39.989
|
CC(CO)COCCO
|
CC(CO)COCCO
| true
|
CCCCCC(C)CC
| 134.175
| 34.1546
| -0.3763
| 3
| 2
|
|
132,698
| 3.16368
| 1.31216
| 0.92748
| 1.0718
| 56.1
| -0.2655
| -0.043
| 0.2225
| 1,067.5189
| 0.06465
| -545.949681
| -545.943112
| -545.942167
| -545.980975
| 24.661
|
FC1=CN=C(F)C=C1F
|
Fc1cc(F)c(F)cn1
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 133.072
| 24.111
| 1.4989
| 1
| 0
|
11,903
| 4.74611
| 1.46374
| 1.2745
| 1.9898
| 74.46
| -0.24
| 0.0104
| 0.2505
| 1,000.9067
| 0.15396
| -347.800991
| -347.793499
| -347.792555
| -347.83297
| 28.842
|
CC1CC2(CO2)C=C1
|
CC1C=CC2(CO2)C1
| false
|
CC1CCC2(CC2)C1
|
C1=CC2(CC1)CO2
| 110.156
| 31.604
| 1.3514
| 1
| 0
|
20,388
| 4.91822
| 2.09046
| 1.50277
| 5.2269
| 63.41
| -0.2036
| 0.0139
| 0.2176
| 785.5654
| 0.111586
| -374.885692
| -374.879689
| -374.878745
| -374.915759
| 23.14
|
C1CC2=C(N1)NN=N2
|
C1Cc2nn[nH]c2N1
| false
|
C1CC2CCCC2C1
|
C1Cc2nn[nH]c2N1
| 110.12
| 28.5764
| -0.2273
| 3
| 2
|
102,325
| 2.10223
| 0.94537
| 0.78053
| 2.0344
| 83.87
| -0.2427
| -0.0291
| 0.2137
| 1,613.6836
| 0.201522
| -425.43283
| -425.42137
| -425.420426
| -425.470557
| 39.968
|
COC(CC(C)C)C=O
|
COC(C=O)CC(C)C
| false
|
CCC(CC)CC(C)C
| 130.187
| 36.316
| 1.2464
| 2
| 0
|
|
109,086
| 3.59696
| 1.06691
| 0.93818
| 1.5302
| 84.78
| -0.2231
| 0.0338
| 0.257
| 1,321.9447
| 0.183793
| -387.089342
| -387.080801
| -387.079857
| -387.122793
| 32.756
|
OCC1=CC2CCC2C1
|
OCC1=CC2CCC2C1
| true
|
CCC1CC2CCC2C1
|
C1=CC2CCC2C1
| 124.183
| 35.9998
| 1.335
| 1
| 1
|
14,453
| 3.24161
| 2.43117
| 1.96556
| 1.4978
| 71.1
| -0.2318
| 0.0993
| 0.3311
| 776.6323
| 0.155431
| -347.767619
| -347.761095
| -347.760151
| -347.797871
| 26.484
|
CC12CC3C1COC23
|
CC12CC3C1COC32
| false
|
CC12CC3C1CCC32
|
C1OC2C3CC2C13
| 110.156
| 29.444
| 1.0412
| 1
| 0
|
100,735
| 2.62769
| 1.04749
| 0.8476
| 5.1269
| 75.5
| -0.2402
| 0.0237
| 0.264
| 1,420.0804
| 0.182624
| -457.570367
| -457.560167
| -457.559223
| -457.605968
| 37.278
|
C[NH2+]C(C)C(N)C([O-])=O
|
C[NH2+]C(C)C(N)C(=O)[O-]
| false
|
CCC(C)C(C)C(C)C
| 132.163
| 30.2938
| -3.3547
| 3
| 2
|
|
76,081
| 2.20793
| 1.43004
| 1.23631
| 6.3144
| 71.7
| -0.249
| 0.0092
| 0.2582
| 1,084.9201
| 0.12384
| -437.869552
| -437.860929
| -437.859984
| -437.90295
| 32.322
|
[NH3+]C1C(C#C)C1C([O-])=O
|
C#CC1C([NH3+])C1C(=O)[O-]
| false
|
CCC1C(C)C1C(C)C
|
C1CC1
| 125.127
| 27.4961
| -2.774
| 2
| 1
|
35,148
| 2.49622
| 1.32363
| 1.02715
| 3.7199
| 80.38
| -0.2609
| -0.0122
| 0.2487
| 1,153.6845
| 0.09796
| -362.338476
| -362.329631
| -362.328686
| -362.371943
| 32.646
|
C#CC1(CC1C#N)C#C
|
C#CC1(C#C)CC1C#N
| false
|
CCC1CC1(CC)CC
|
C1CC1
| 115.135
| 33.819
| 0.78268
| 1
| 0
|
53,475
| 6.46521
| 0.59736
| 0.55379
| 2.4367
| 84.55
| -0.2429
| -0.0175
| 0.2255
| 1,956.4341
| 0.13065
| -384.647368
| -384.636534
| -384.63559
| -384.686102
| 36.255
|
CC#CCC(=O)CC#C
|
C#CCC(=O)CC#CC
| false
|
CCCCC(C)CCC
| 120.151
| 36.524
| 0.9922
| 1
| 0
|
|
112,530
| 2.91994
| 1.05116
| 0.92898
| 3.0106
| 72.59
| -0.252
| 0.0073
| 0.2594
| 1,291.9965
| 0.148826
| -435.238316
| -435.229036
| -435.228092
| -435.273381
| 33.684
|
NC1C(CO)NC1C#N
|
N#CC1NC(CO)C1N
| false
|
CCC1CC(CC)C1C
|
C1CNC1
| 127.147
| 31.3859
| -1.83002
| 4
| 3
|
32,414
| 2.7326
| 1.30472
| 0.97052
| 13.7415
| 88.61
| -0.1192
| -0.022
| 0.0972
| 1,218.9144
| 0.146196
| -439.048303
| -439.038942
| -439.037997
| -439.082517
| 34.311
|
CC1=C([O-])OC=C1C[NH3+]
|
Cc1c(C[NH3+])coc1[O-]
| false
|
CCC1CCC(C)C1C
|
c1ccoc1
| 127.143
| 29.4831
| -0.59648
| 2
| 1
|
16,761
| 5.51142
| 1.47558
| 1.27316
| 3.7813
| 65.37
| -0.2269
| 0.0214
| 0.2483
| 948.8368
| 0.131893
| -379.911906
| -379.904724
| -379.90378
| -379.943311
| 27.41
|
OCC1=NC2CC2N1
|
OCC1=NC2CC2N1
| true
|
CCC1CC2CC2C1
|
C1=NC2CC2N1
| 112.132
| 29.8495
| -0.8787
| 3
| 2
|
83,875
| 2.09262
| 1.83548
| 1.33679
| 1.7445
| 77.99
| -0.2454
| 0.0788
| 0.3242
| 1,072.9712
| 0.183567
| -424.217453
| -424.208973
| -424.208028
| -424.250046
| 33.22
|
CC1C2OCOC(C)C12
|
CC1OCOC2C(C)C12
| false
|
CC1CCCC2C(C)C12
|
C1OCC2CC2O1
| 128.171
| 32.941
| 1.0137
| 2
| 0
|
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