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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
54,930
| 4.82472
| 0.88043
| 0.79264
| 3.6242
| 71.27
| -0.2551
| 0.0134
| 0.2685
| 1,377.5365
| 0.125494
| -434.101392
| -434.092731
| -434.091787
| -434.135632
| 30.954
|
NC(=O)N1CC(C1)C#N
|
N#CC1CN(C(N)=O)C1
| false
|
CCC1CC(C(C)C)C1
|
C1CNC1
| 125.131
| 30.2594
| -0.47952
| 2
| 1
|
49,707
| 3.26779
| 1.50168
| 1.49176
| 2.7266
| 71.33
| -0.2448
| -0.0291
| 0.2157
| 947.0341
| 0.137142
| -421.825055
| -421.817946
| -421.817002
| -421.856749
| 27.823
|
O=CC1C2COC1C=C2
|
O=CC1C2C=CC1OC2
| false
|
CCC1C2CCC1CC2
|
C1=CC2CC1CO2
| 124.139
| 31.924
| 0.3863
| 2
| 0
|
117,910
| 2.89947
| 1.10899
| 0.85563
| 5.0264
| 72.3
| -0.2647
| -0.0635
| 0.2012
| 1,316.174
| 0.134867
| -455.16907
| -455.159304
| -455.15836
| -455.204609
| 33.797
|
CN(CCO)C(=O)C#N
|
CN(CCO)C(=O)C#N
| true
|
CCCC(C)C(C)CC
| 128.131
| 30.3358
| -1.03932
| 3
| 1
|
|
22,537
| 1.99521
| 1.30195
| 0.87118
| 2.7389
| 75.33
| -0.2505
| -0.0275
| 0.2229
| 1,307.7261
| 0.119126
| -437.81472
| -437.804422
| -437.803477
| -437.851906
| 35.393
|
CC(=NO)C(C=O)C#C
|
C#CC(C=O)C(C)=NO
| false
|
CCC(C)C(CC)CC
| 125.127
| 33.2825
| 0.2848
| 3
| 1
|
|
40,958
| 3.21175
| 1.23108
| 1.11174
| 1.2909
| 84.82
| -0.2406
| 0.0785
| 0.3191
| 1,211.6071
| 0.208484
| -388.293423
| -388.285282
| -388.284338
| -388.325882
| 32.988
|
C1CC2(C1)CCOCC2
|
C1CC2(C1)CCOCC2
| true
|
C1CCC2(CC1)CCC2
|
C1CC2(C1)CCOCC2
| 126.199
| 36.337
| 1.9671
| 1
| 0
|
66,303
| 2.70021
| 1.50647
| 1.20646
| 4.3602
| 61.99
| -0.2651
| -0.0555
| 0.2096
| 1,025.2446
| 0.11159
| -494.94634
| -494.938174
| -494.93723
| -494.979385
| 29.628
|
OC1(CCOC1=O)C=O
|
O=CC1(O)CCOC1=O
| false
|
CCC1(C)CCCC1C
|
O=C1CCCO1
| 130.099
| 26.5898
| -1.1367
| 4
| 1
|
102,989
| 1.93735
| 1.38001
| 1.10868
| 1.8528
| 85.94
| -0.2353
| 0.0505
| 0.2858
| 1,258.5766
| 0.179025
| -387.046049
| -387.035347
| -387.034403
| -387.081262
| 39.52
|
CCC1(C#C)C(C)C1O
|
C#CC1(CC)C(C)C1O
| false
|
CCC1(CC)C(C)C1C
|
C1CC1
| 124.183
| 36.7278
| 1.0266
| 1
| 1
|
132,790
| 2.32906
| 1.76076
| 1.00368
| 0.9765
| 68.85
| -0.2095
| 0.0066
| 0.2161
| 1,058.6752
| 0.100938
| -486.00107
| -485.993702
| -485.992758
| -486.03265
| 28.95
|
NC1=C(F)C=CC=C1F
|
Nc1c(F)cccc1F
| false
|
CC1CCCC(C)C1C
|
c1ccccc1
| 129.109
| 30.7704
| 1.547
| 1
| 1
|
22,586
| 4.06124
| 1.02316
| 0.87172
| 1.3983
| 81.69
| -0.2307
| -0.0357
| 0.1949
| 1,328.8711
| 0.147414
| -439.055323
| -439.04681
| -439.045866
| -439.08844
| 32.442
|
CC1OCC(C=C1)=NO
|
CC1C=CC(=NO)CO1
| false
|
CCC1CCC(C)CC1
|
N=C1C=CCOC1
| 127.143
| 33.7755
| 0.7915
| 3
| 1
|
48,572
| 5.69549
| 0.94128
| 0.92688
| 1.9687
| 72.77
| -0.275
| -0.0601
| 0.2149
| 1,226.2158
| 0.112564
| -416.75164
| -416.743801
| -416.742857
| -416.784574
| 28.666
|
O=CC12CC(C1)(N2)C#N
|
N#CC12CC(C=O)(C1)N2
| false
|
CCC12CC(CC)(C1)C2
|
C1C2CC1N2
| 122.127
| 29.5087
| -0.41652
| 3
| 1
|
53,955
| 2.43102
| 1.22916
| 1.18323
| 3.6891
| 74.61
| -0.2443
| 0.0275
| 0.2717
| 1,187.37
| 0.168747
| -440.299703
| -440.289551
| -440.288607
| -440.334978
| 37.333
|
CC(C)(C1CO1)C(N)=O
|
CC(C)(C(N)=O)C1CO1
| false
|
CC(C)C(C)(C)C1CC1
|
C1CO1
| 129.159
| 32.7154
| -0.1033
| 2
| 1
|
113,236
| 4.2616
| 0.79648
| 0.75842
| 1.9301
| 81.38
| -0.2481
| 0.0388
| 0.2868
| 1,540.9491
| 0.16861
| -403.086785
| -403.076598
| -403.075654
| -403.122347
| 37.413
|
CC1(CC#C)NC1CO
|
C#CCC1(C)NC1CO
| false
|
CCCC1(C)CC1CC
|
C1CN1
| 125.171
| 35.8645
| -0.2675
| 2
| 2
|
88,446
| 2.4995
| 1.175
| 1.11698
| 2.8966
| 78.54
| -0.2468
| 0.0735
| 0.3203
| 1,247.594
| 0.179748
| -424.189205
| -424.179252
| -424.178308
| -424.22417
| 37.166
|
CC1OC1C1(C)CC1O
|
CC1OC1C1(C)CC1O
| true
|
CC1CC1C1(C)CC1C
|
C1CC1C1CO1
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
132,485
| 3.28819
| 1.40388
| 0.98384
| 2.0509
| 53.11
| -0.271
| -0.0794
| 0.1916
| 1,014.4266
| 0.052885
| -557.858481
| -557.851865
| -557.850921
| -557.889967
| 24.02
|
FC1=NC=C(F)C(=O)O1
|
O=c1oc(F)ncc1F
| false
|
CC1CCC(C)C(C)C1
|
O=c1ccnco1
| 133.053
| 22.689
| 0.313
| 3
| 0
|
81,891
| 3.13583
| 1.25226
| 1.05934
| 3.2671
| 81.16
| -0.2186
| -0.0256
| 0.193
| 1,200.0564
| 0.169175
| -403.116681
| -403.107512
| -403.106568
| -403.150188
| 34.426
|
CC1C2CC2(C=O)N1C
|
CC1C2CC2(C=O)N1C
| true
|
CCC12CC1C(C)C2C
|
C1NC2CC12
| 125.171
| 34.127
| 0.2779
| 2
| 0
|
4,841
| 4.3199
| 1.49797
| 1.14667
| 1.1899
| 73.94
| -0.172
| 0.042
| 0.214
| 1,055.0073
| 0.142282
| -363.892526
| -363.884222
| -363.883277
| -363.925631
| 29.875
|
CNC1=CC=C(C)O1
|
CNc1ccc(C)o1
| false
|
CCC1CCC(C)C1
|
c1ccoc1
| 111.144
| 32.9917
| 1.62972
| 2
| 1
|
130,608
| 3.12647
| 1.48456
| 1.00659
| 5.1354
| 78.67
| -0.2286
| -0.0558
| 0.1728
| 1,076.4602
| 0.090388
| -415.600959
| -415.593569
| -415.592625
| -415.632925
| 27.875
|
O=C1C=NNC=C1C#C
|
C#Cc1c[nH]ncc1=O
| false
|
CCC1CCCCC1C
|
O=c1cc[nH]nc1
| 120.111
| 32.7927
| -0.2488
| 2
| 1
|
17,426
| 3.27133
| 2.68461
| 1.85662
| 1.2406
| 57.51
| -0.2427
| -0.0147
| 0.228
| 702.5719
| 0.095601
| -398.54115
| -398.535008
| -398.534064
| -398.571165
| 24.047
|
OC12CN3C(C13)C2=O
|
O=C1C2C3N2CC13O
| false
|
CC1C2C3CC1(C)C32
|
O=C1C2CN3C1C23
| 111.1
| 24.2388
| -1.6334
| 3
| 1
|
14,200
| 3.52756
| 2.26706
| 2.07765
| 1.2826
| 70.54
| -0.2477
| 0.0788
| 0.3266
| 755.773
| 0.156084
| -347.771617
| -347.765394
| -347.76445
| -347.801399
| 26.508
|
OC12CC3C(CC13)C2
|
OC12CC3CC1C3C2
| false
|
CC12CC3CC1C3C2
|
C1C2CC3C1CC23
| 110.156
| 29.2708
| 0.7772
| 1
| 1
|
103,939
| 3.02435
| 1.16244
| 1.0314
| 2.2996
| 79.02
| -0.2314
| 0.0729
| 0.3042
| 1,263.1495
| 0.180839
| -424.198872
| -424.189613
| -424.188669
| -424.232873
| 35.782
|
CC1(CO)CC2(CC2)O1
|
CC1(CO)CC2(CC2)O1
| true
|
CCC1(C)CC2(CC2)C1
|
C1CC2(CC2)O1
| 128.171
| 33.1578
| 0.6903
| 2
| 1
|
46,514
| 4.02116
| 1.13826
| 0.98403
| 2.9919
| 71.91
| -0.2419
| 0.028
| 0.2699
| 1,191.6261
| 0.149163
| -439.109708
| -439.101751
| -439.100807
| -439.142918
| 30.47
|
O=C1CCC2(CO2)CN1
|
O=C1CCC2(CN1)CO2
| false
|
CC1CCC2(CC1)CC2
|
O=C1CCC2(CN1)CO2
| 127.143
| 30.9267
| -0.3346
| 2
| 1
|
24,917
| 5.19872
| 1.3367
| 1.06636
| 2.1515
| 71.61
| -0.1769
| 0.015
| 0.1919
| 1,039.5412
| 0.104075
| -432.885247
| -432.87846
| -432.877516
| -432.916202
| 27.055
|
N=C1NC2=C(N1)C=CO2
|
N=c1[nH]c2ccoc2[nH]1
| false
|
CC1CC2CCCC2C1
|
N=c1[nH]c2ccoc2[nH]1
| 123.115
| 30.7701
| 0.56847
| 2
| 3
|
67,084
| 2.76678
| 1.59149
| 1.3589
| 4.0598
| 66.72
| -0.258
| -0.0107
| 0.2473
| 953.6807
| 0.100558
| -436.615693
| -436.608543
| -436.607599
| -436.647209
| 27.831
|
OC12C3CC1(OC23)C#N
|
N#CC12CC3C(O1)C32O
| false
|
CCC12CC3C(C1)C32C
|
C1C2OC3C1C23
| 123.111
| 26.2738
| -0.58782
| 3
| 1
|
117,710
| 3.5203
| 0.79406
| 0.76188
| 2.8761
| 82.19
| -0.2557
| 0.0289
| 0.2846
| 1,615.3669
| 0.190448
| -441.477286
| -441.46609
| -441.465145
| -441.513915
| 39.485
|
COCC(C)(C)OC=N
|
COCC(C)(C)OC=N
| true
|
CCCC(C)(C)CCC
| 131.175
| 35.8237
| 1.03507
| 3
| 1
|
|
94,355
| 3.7044
| 1.03736
| 0.91348
| 2.1717
| 74.37
| -0.258
| -0.0082
| 0.2498
| 1,292.2735
| 0.145918
| -439.056644
| -439.047769
| -439.046824
| -439.09074
| 31.925
|
CC1OCC11CN1C=O
|
CC1OCC12CN2C=O
| false
|
CCC1CC12CCC2C
|
C1NC12COC2
| 127.143
| 30.915
| -0.3841
| 2
| 0
|
60,411
| 4.21491
| 0.685
| 0.66878
| 2.1823
| 82.93
| -0.2462
| 0.0722
| 0.3184
| 1,804.1611
| 0.203781
| -425.400965
| -425.390552
| -425.389608
| -425.437734
| 37.026
|
CC(C)COC1COC1
|
CC(C)COC1COC1
| true
|
CC(C)CCC1CCC1
|
C1COC1
| 130.187
| 35.397
| 1.0578
| 2
| 0
|
34,650
| 3.65756
| 1.23601
| 0.96278
| 2.851
| 75.54
| -0.2583
| -0.0616
| 0.1966
| 1,155.901
| 0.115293
| -413.008128
| -413.000425
| -412.999481
| -413.040635
| 28.347
|
N#CC1=NCCN=CN1
|
N#CC1=NCCN=CN1
| true
|
CCC1CCCCCC1
|
C1=NCCN=CN1
| 122.131
| 34.4097
| -0.46002
| 4
| 1
|
32,023
| 2.95519
| 1.43065
| 0.97025
| 5.8649
| 80.64
| -0.2018
| -0.0333
| 0.1685
| 1,170.4426
| 0.125453
| -434.102329
| -434.093864
| -434.09292
| -434.136281
| 30.354
|
CNC1=CC=NC(=N)O1
|
CNc1ccnc(=N)o1
| false
|
CCC1CCCC(C)C1
|
N=c1nccco1
| 125.131
| 31.9044
| 0.19577
| 4
| 2
|
557
| 10.16978
| 2.44557
| 2.18948
| 2.742
| 46.76
| -0.2731
| 0.0136
| 0.2867
| 555.134
| 0.085731
| -285.276468
| -285.270937
| -285.269993
| -285.305789
| 18.623
|
N#CC1COC1
|
N#CC1COC1
| true
|
CCC1CCC1
|
C1COC1
| 83.09
| 19.922
| 0.15638
| 2
| 0
|
43,851
| 2.75816
| 1.4544
| 1.09817
| 3.609
| 82.02
| -0.2325
| -0.0467
| 0.1858
| 1,134.4309
| 0.160496
| -385.918245
| -385.910445
| -385.909501
| -385.950534
| 30.977
|
O=C1CC2(CC2)CC=C1
|
O=C1C=CCC2(CC2)C1
| false
|
CC1CCCC2(CC2)C1
|
O=C1C=CCC2(CC2)C1
| 122.167
| 35.048
| 1.6857
| 1
| 0
|
133,223
| 3.07908
| 1.43731
| 0.98603
| 5.5864
| 73.61
| -0.2228
| -0.0544
| 0.1684
| 1,110.7361
| 0.100577
| -474.114227
| -474.10642
| -474.105476
| -474.147008
| 28.344
|
CN1C=C(F)C(=N)N=N1
|
Cn1cc(F)c(=N)nn1
| false
|
CC1CCC(C)C(C)C1
|
N=c1cc[nH]nn1
| 128.11
| 26.8157
| -0.56633
| 4
| 1
|
26,682
| 2.27188
| 1.6045
| 0.95452
| 0.3562
| 73.75
| -0.1722
| 0.0416
| 0.2138
| 1,196.3807
| 0.134871
| -455.164484
| -455.154582
| -455.153638
| -455.198862
| 35.645
|
CC1=C(N)OC(N)=C1O
|
Cc1c(N)oc(N)c1O
| false
|
CC1CC(C)C(C)C1C
|
c1ccoc1
| 128.131
| 33.9346
| 0.45802
| 4
| 3
|
34,465
| 3.69655
| 1.51257
| 1.26958
| 4.0878
| 69.07
| -0.2627
| 0.0059
| 0.2686
| 961.526
| 0.114649
| -416.763077
| -416.756434
| -416.75549
| -416.794069
| 26.152
|
N#CC12COC3CN1C23
|
N#CC12COC3CN1C32
| false
|
CCC12CCC3CC1C32
|
C1OC2CN3C1C23
| 122.127
| 28.578
| -0.65462
| 3
| 0
|
1,632
| 3.41283
| 2.58718
| 1.56802
| 1.6866
| 54.83
| -0.2536
| -0.0463
| 0.2073
| 760.1412
| 0.111802
| -361.763293
| -361.755537
| -361.754593
| -361.795495
| 27.118
|
CC(C=O)C(N)=O
|
CC(C=O)C(N)=O
| true
|
CCC(C)C(C)C
| 101.105
| 24.4224
| -0.6933
| 2
| 1
|
|
123,051
| 6.08838
| 0.54516
| 0.52648
| 1.0995
| 84.28
| -0.2442
| 0.0849
| 0.3291
| 2,178.362
| 0.204364
| -425.403417
| -425.39295
| -425.392006
| -425.44062
| 36.378
|
CCOCCC1CCO1
|
CCOCCC1CCO1
| true
|
CCCCCC1CCC1
|
C1COC1
| 130.187
| 35.467
| 1.2019
| 2
| 0
|
130,004
| 5.52893
| 1.32368
| 1.07058
| 7.5258
| 67.06
| -0.2067
| 0.0028
| 0.2094
| 1,019.689
| 0.093123
| -445.102607
| -445.095752
| -445.094808
| -445.133564
| 26.449
|
NC1=NC2=C(NN=N2)N1
|
Nc1nc2nn[nH]c2[nH]1
| false
|
CC1CC2CCCC2C1
|
c1nc2nn[nH]c2[nH]1
| 124.107
| 30.4468
| -0.7368
| 4
| 3
|
23,008
| 2.52098
| 1.13933
| 0.96858
| 1.1346
| 79.42
| -0.2394
| -0.0052
| 0.2342
| 1,309.0784
| 0.169587
| -440.224455
| -440.214663
| -440.213718
| -440.259181
| 36.564
|
CC1CC1C(CO)=NO
|
CC1CC1C(CO)=NO
| true
|
CCC(CC)C1CC1C
|
C1CC1
| 129.159
| 33.5783
| 0.4649
| 3
| 2
|
60,856
| 2.76545
| 1.15284
| 1.06629
| 3.5037
| 78.28
| -0.241
| -0.0193
| 0.2217
| 1,252.0236
| 0.1797
| -424.226371
| -424.216353
| -424.215409
| -424.261673
| 36.188
|
CC(C=O)C1(C)CCO1
|
CC(C=O)C1(C)CCO1
| true
|
CCC(C)C1(C)CCC1
|
C1COC1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
92,411
| 2.21161
| 1.63706
| 1.29134
| 1.7805
| 78.36
| -0.2176
| 0.0231
| 0.2408
| 1,063.7697
| 0.146516
| -401.860388
| -401.851748
| -401.850804
| -401.89374
| 32.902
|
OC1CN2CCC12C#C
|
C#CC12CCN1CC2O
| false
|
CCC12CCC1CC2C
|
C1CN2CCC12
| 123.155
| 33.7608
| -0.5614
| 2
| 1
|
15,237
| 2.88451
| 1.61365
| 1.39076
| 3.0138
| 69.6
| -0.2229
| 0.0245
| 0.2475
| 974.8973
| 0.142464
| -360.020276
| -360.011432
| -360.010488
| -360.053643
| 31.651
|
CNC1C(N)C1C#N
|
CNC1C(N)C1C#N
| true
|
CCC1C(C)C1CC
|
C1CC1
| 111.148
| 29.9261
| -0.94492
| 3
| 2
|
79,519
| 2.99917
| 1.55847
| 1.27953
| 1.333
| 81.95
| -0.2577
| 0.0679
| 0.3256
| 1,067.2479
| 0.184355
| -387.054683
| -387.046892
| -387.045948
| -387.086645
| 31.707
|
CC1C2C3CC2C3C1O
|
CC1C(O)C2C3CC2C13
| false
|
CC1C(C)C2C3CC2C13
|
C1CC2C3CC2C13
| 124.183
| 33.7478
| 0.8791
| 1
| 1
|
19,025
| 4.75633
| 2.12595
| 1.78837
| 4.0067
| 69.84
| -0.2342
| -0.0729
| 0.1613
| 730.0991
| 0.108063
| -345.326505
| -345.320823
| -345.319879
| -345.356069
| 23.133
|
O=C1C=C2CC3C2C13
|
O=C1C=C2CC3C1C23
| false
|
CC1CC2CC3C1C23
|
O=C1C=C2CC3C1C23
| 106.124
| 28.177
| 0.7614
| 1
| 0
|
27,223
| 3.46309
| 1.65377
| 1.126
| 2.5832
| 70.07
| -0.1965
| 0.0011
| 0.1976
| 993.074
| 0.104758
| -432.892715
| -432.885821
| -432.884877
| -432.923892
| 26.78
|
NC1=C2OC=NC2=CN1
|
Nc1[nH]cc2ncoc12
| false
|
CC1CCC2CCCC12
|
c1nc2c[nH]cc2o1
| 123.115
| 32.7721
| 0.7381
| 3
| 2
|
72,468
| 2.47851
| 1.74462
| 1.41162
| 0.2369
| 89.36
| -0.2322
| 0.0293
| 0.2615
| 1,063.3067
| 0.209153
| -351.193456
| -351.185606
| -351.184662
| -351.225079
| 33.045
|
CC12CCC(C1)CC=C2
|
CC12C=CCC(CC1)C2
| false
|
CC12CCCC(CC1)C2
|
C1=CC2CCC(C1)C2
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
94,414
| 2.36894
| 1.50499
| 1.34923
| 1.939
| 80.11
| -0.2037
| -0.024
| 0.1797
| 1,092.1484
| 0.170088
| -403.132832
| -403.12396
| -403.123016
| -403.16644
| 33.244
|
CN1CCC11CCC1=O
|
CN1CCC12CCC2=O
| false
|
CC1CCC12CCC2C
|
O=C1CCC12CCN2
| 125.171
| 34.219
| 0.4236
| 2
| 0
|
106,506
| 3.12494
| 1.40991
| 1.23478
| 1.4845
| 82.8
| -0.2311
| 0.0096
| 0.2407
| 1,122.6661
| 0.183451
| -387.087577
| -387.079454
| -387.07851
| -387.119892
| 32.684
|
CCC12CC(CC=C1)O2
|
CCC12C=CCC(C1)O2
| false
|
CCC12CCCC(C1)C2
|
C1=CC2CC(C1)O2
| 124.183
| 36.269
| 1.884
| 1
| 0
|
130,053
| 2.62764
| 1.49069
| 0.95302
| 4.6324
| 69.57
| -0.2188
| -0.0348
| 0.1839
| 1,140.8267
| 0.102907
| -466.231842
| -466.223796
| -466.222852
| -466.264328
| 29.943
|
NC1=NN(C=O)C(N)=N1
|
Nc1nc(N)n(C=O)n1
| false
|
CCC1CC(C)CC1C
|
c1nc[nH]n1
| 127.107
| 30.9953
| -1.5192
| 6
| 2
|
15,663
| 3.57497
| 1.82833
| 1.27734
| 4.4278
| 66.84
| -0.2492
| -0.0569
| 0.1923
| 924.0076
| 0.13166
| -383.775752
| -383.768545
| -383.767601
| -383.807441
| 27.071
|
OCC1CC=CC1=O
|
O=C1C=CCC1CO
| false
|
CCC1CCCC1C
|
O=C1C=CCC1
| 112.128
| 29.3398
| 0.1239
| 2
| 1
|
45,403
| 2.24888
| 1.79101
| 1.26014
| 4.9719
| 66.4
| -0.2948
| -0.0237
| 0.2712
| 989.7345
| 0.101654
| -436.705416
| -436.698075
| -436.697131
| -436.737553
| 27.053
|
O=C1OC2CCC12C#N
|
N#CC12CCC1OC2=O
| false
|
CCC12CCC1CC2C
|
O=C1OC2CCC12
| 123.111
| 27.16
| 0.21558
| 3
| 0
|
74,757
| 2.91984
| 1.4457
| 1.27218
| 0.2653
| 88.47
| -0.2106
| 0.0239
| 0.2345
| 1,115.8841
| 0.183215
| -349.911034
| -349.90307
| -349.902126
| -349.94302
| 32.576
|
CC1=CC2CC1C21CC1
|
CC1=CC2CC1C21CC1
| true
|
CC1CC2CC1C21CC1
|
C1=CC2CC1C21CC1
| 120.195
| 37.021
| 2.3626
| 0
| 0
|
29,920
| 3.47968
| 1.32763
| 0.96683
| 6.7688
| 71.93
| -0.2281
| -0.0023
| 0.2258
| 1,134.6866
| 0.102119
| -432.91933
| -432.911031
| -432.910087
| -432.952847
| 29.214
|
CN1C=NC(C#N)=C1O
|
Cn1cnc(C#N)c1O
| false
|
CCC1CCC(C)C1C
|
c1c[nH]cn1
| 123.115
| 29.5878
| -0.00262
| 4
| 1
|
73,866
| 2.40652
| 1.51779
| 1.06043
| 0.2278
| 92.29
| -0.2178
| 0.0362
| 0.254
| 1,238.6998
| 0.206555
| -351.173817
| -351.164627
| -351.163683
| -351.207489
| 35.648
|
CC1=C(C)CC2CC2C1
|
CC1=C(C)CC2CC2C1
| true
|
CC1CC2CC2CC1C
|
C1=CCC2CC2C1
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
132,650
| 3.25022
| 1.38394
| 0.97085
| 4.0039
| 60.35
| -0.243
| -0.034
| 0.209
| 1,054.5966
| 0.077924
| -518.120674
| -518.113567
| -518.112623
| -518.15226
| 26.757
|
NC1=NC(F)=NC=C1F
|
Nc1nc(F)ncc1F
| false
|
CC1CCC(C)C(C)C1
|
c1cncnc1
| 131.085
| 26.3604
| 0.337
| 3
| 1
|
51,104
| 4.63739
| 0.93079
| 0.8525
| 2.6585
| 66.66
| -0.2633
| -0.0407
| 0.2226
| 1,296.7115
| 0.110483
| -457.766519
| -457.758376
| -457.757432
| -457.800595
| 29.049
|
O=CCC12CC1C(=O)O2
|
O=CCC12CC1C(=O)O2
| true
|
CCCC12CC(C)C1C2
|
O=C1OC2CC12
| 126.111
| 27.611
| -0.1091
| 3
| 0
|
14,478
| 3.87253
| 2.19651
| 2.1694
| 1.3054
| 69.31
| -0.2284
| 0.0858
| 0.3142
| 750.3562
| 0.156161
| -347.813507
| -347.807288
| -347.806344
| -347.843285
| 26.307
|
CC12CC3C(C1)C3O2
|
CC12CC3C(C1)C3O2
| true
|
CC12CC3C(C1)C3C2
|
C1C2CC3C1C3O2
| 110.156
| 29.492
| 1.1837
| 1
| 0
|
62,901
| 4.01467
| 1.15752
| 1.00662
| 5.323
| 77.5
| -0.2636
| 0.019
| 0.2826
| 1,197.9773
| 0.146049
| -401.892726
| -401.884185
| -401.883241
| -401.925517
| 32.613
|
N#CC1C2OC1C2(C)C
|
CC1(C)C2OC1C2C#N
| false
|
CCC1C2CC1C2(C)C
|
C1C2CC1O2
| 123.155
| 31.545
| 0.93338
| 2
| 0
|
34,521
| 4.2645
| 1.19448
| 1.08651
| 4.12
| 75.95
| -0.259
| -0.0542
| 0.2047
| 1,100.7767
| 0.126718
| -400.751538
| -400.744596
| -400.743652
| -400.782941
| 27.338
|
N#CC1=CC2CC(C1)O2
|
N#CC1=CC2CC(C1)O2
| true
|
CCC1CC2CC(C1)C2
|
C1=CC2CC(C1)O2
| 121.139
| 31.591
| 0.99758
| 2
| 0
|
107,663
| 3.1332
| 1.26257
| 1.06525
| 1.9528
| 77.83
| -0.2459
| 0.0826
| 0.3284
| 1,210.7447
| 0.183551
| -424.213863
| -424.20535
| -424.204405
| -424.246886
| 32.997
|
CCC12CC1OCOC2
|
CCC12COCOC1C2
| false
|
CCC12CCCCC1C2
|
C1OCC2CC2O1
| 128.171
| 33.033
| 1.1594
| 2
| 0
|
127,551
| 3.30212
| 1.51155
| 1.04369
| 1.9948
| 70.36
| -0.2567
| -0.071
| 0.1857
| 1,068.0341
| 0.101343
| -470.037714
| -470.02977
| -470.028825
| -470.071203
| 28.078
|
CN1N=CC(=N)OC1=O
|
Cn1ncc(=N)oc1=O
| false
|
CC1CCC(C)C(C)C1
|
N=c1cn[nH]c(=O)o1
| 127.103
| 27.5987
| -1.14723
| 5
| 1
|
114,681
| 3.30561
| 1.28641
| 1.21676
| 2.5107
| 74.14
| -0.2437
| 0.0099
| 0.2536
| 1,091.5718
| 0.161284
| -423.014091
| -423.006477
| -423.005533
| -423.046236
| 30.242
|
OCC1CC2OC1C=C2
|
OCC1CC2C=CC1O2
| false
|
CCC1CC2CCC1C2
|
C1=CC2CCC1O2
| 126.155
| 32.9938
| 0.3222
| 2
| 1
|
97,395
| 3.36237
| 0.91961
| 0.86668
| 2.085
| 72.48
| -0.2425
| 0.0226
| 0.2651
| 1,413.6805
| 0.145119
| -476.178864
| -476.169319
| -476.168375
| -476.213778
| 34.415
|
CN=COC1C(O)C1O
|
CN=COC1C(O)C1O
| true
|
CCCCC1C(C)C1C
|
C1CC1
| 131.131
| 31.3026
| -1.2349
| 4
| 2
|
65,021
| 2.14394
| 1.40195
| 1.09086
| 2.5548
| 72.21
| -0.2493
| -0.0397
| 0.2096
| 1,172.3234
| 0.144303
| -439.072854
| -439.063176
| -439.062232
| -439.108334
| 33.947
|
CC1(CN1)C(C=O)C=O
|
CC1(C(C=O)C=O)CN1
| false
|
CCC(CC)C1(C)CC1
|
C1CN1
| 127.143
| 32.0257
| -0.6377
| 3
| 1
|
85,274
| 2.61937
| 1.5324
| 1.14981
| 2.0612
| 68.14
| -0.2474
| -0.0341
| 0.2132
| 1,074.7514
| 0.134669
| -458.975249
| -458.966894
| -458.96595
| -459.008178
| 31.698
|
CC12OC1C(=O)CC2O
|
CC12OC1C(=O)CC2O
| true
|
CC1CC(C)C2(C)CC12
|
O=C1CCC2OC12
| 128.127
| 28.9088
| -0.5224
| 3
| 1
|
96,600
| 2.16727
| 1.44302
| 1.01066
| 1.5107
| 81.66
| -0.2427
| 0.0829
| 0.3256
| 1,260.6816
| 0.207868
| -425.427242
| -425.418354
| -425.41741
| -425.460268
| 35.313
|
OC1CCCOCCC1
|
OC1CCCOCCC1
| true
|
CC1CCCCCCC1
|
C1CCCOCCC1
| 130.187
| 35.2938
| 0.9379
| 2
| 1
|
22,081
| 3.2497
| 0.93164
| 0.87049
| 1.4576
| 80.5
| -0.2379
| -0.0008
| 0.2371
| 1,430.5492
| 0.166854
| -440.239211
| -440.228837
| -440.227893
| -440.274416
| 37.986
|
CC(=NO)C1OC1(C)C
|
CC(=NO)C1OC1(C)C
| true
|
CCC(C)C1CC1(C)C
|
C1CO1
| 129.159
| 33.8475
| 1.0139
| 3
| 1
|
56,840
| 3.13251
| 1.18953
| 1.01108
| 1.1734
| 78.41
| -0.2332
| 0.0261
| 0.2592
| 1,210.0407
| 0.146945
| -401.813747
| -401.805276
| -401.804332
| -401.847412
| 32.189
|
OC(C#C)C1C2CN1C2
|
C#CC(O)C1C2CN1C2
| false
|
CCC(C)C1C2CC1C2
|
C1C2CN1C2
| 123.155
| 33.6908
| -0.7055
| 2
| 1
|
28,272
| 5.03456
| 1.25865
| 1.01968
| 4.2232
| 84.11
| -0.1972
| -0.0184
| 0.1788
| 1,146.6536
| 0.13887
| -380.927713
| -380.920423
| -380.919479
| -380.959349
| 28.194
|
CC1=CC2=NC=CN2C1
|
CC1=Cc2nccn2C1
| false
|
CC1CC2CCCC2C1
|
C1=Cc2nccn2C1
| 120.155
| 35.878
| 1.3
| 2
| 0
|
116,497
| 2.86557
| 1.14421
| 0.89828
| 1.8068
| 82.05
| -0.2521
| 0.0821
| 0.3342
| 1,382.957
| 0.207046
| -425.434627
| -425.425296
| -425.424352
| -425.469134
| 35.073
|
CCC1CCCOCO1
|
CCC1CCCOCO1
| true
|
CCC1CCCCCC1
|
C1CCOCOC1
| 130.187
| 35.217
| 1.5495
| 2
| 0
|
57,223
| 2.58949
| 1.23491
| 1.16431
| 5.0172
| 68.11
| -0.2453
| 0.0153
| 0.2606
| 1,151.2405
| 0.147245
| -476.234914
| -476.225873
| -476.224929
| -476.268989
| 33.955
|
[NH3+]C1(CC1)C(O)C([O-])=O
|
[NH3+]C1(C(O)C(=O)[O-])CC1
| false
|
CC(C)C(C)C1(C)CC1
|
C1CC1
| 131.131
| 25.8669
| -3.1283
| 3
| 2
|
68,063
| 2.26811
| 1.68665
| 1.15715
| 3.9124
| 81.85
| -0.2304
| 0.0167
| 0.2471
| 1,129.3232
| 0.169363
| -403.121089
| -403.11209
| -403.111146
| -403.154291
| 34.289
|
CC12CC(C)(C1)N2C=O
|
CC12CC(C)(C1)N2C=O
| true
|
CCC1C2(C)CC1(C)C2
|
C1C2CC1N2
| 125.171
| 33.947
| 0.7696
| 1
| 0
|
108,053
| 3.65763
| 1.32848
| 1.19968
| 2.0403
| 78.01
| -0.2029
| 0.0633
| 0.2663
| 1,094.0327
| 0.172459
| -403.076853
| -403.069088
| -403.068144
| -403.109092
| 30.838
|
OCC12CC3CN(C1)C23
|
OCC12CC3CN(C1)C32
| false
|
CCC12CC3CC(C1)C32
|
C1C2CN3CC1C23
| 125.171
| 32.9868
| -0.3172
| 2
| 1
|
118,263
| 2.17346
| 0.81363
| 0.61931
| 4.0243
| 76.96
| -0.2651
| 0.009
| 0.2741
| 1,767.4121
| 0.168019
| -440.281487
| -440.270612
| -440.269668
| -440.319076
| 37.291
|
CC(CCO)OCC#N
|
CC(CCO)OCC#N
| true
|
CCCCC(C)CCC
| 129.159
| 32.7298
| 0.29748
| 3
| 1
|
|
15,477
| 2.84136
| 2.06593
| 1.45358
| 3.8538
| 66.85
| -0.2392
| 0.02
| 0.2592
| 876.7411
| 0.119882
| -362.674064
| -362.666629
| -362.665685
| -362.705932
| 27.633
|
O=C1NCCC1C#C
|
C#CC1CCNC1=O
| false
|
CCC1CCCC1C
|
O=C1CCCN1
| 109.128
| 29.9497
| -0.2443
| 1
| 1
|
75,341
| 2.74097
| 1.79491
| 1.17516
| 1.7838
| 71.72
| -0.2345
| -0.0427
| 0.1917
| 1,012.3583
| 0.126843
| -434.077396
| -434.069865
| -434.068921
| -434.109327
| 29.161
|
NC1=NCC2CN2C1=O
|
NC1=NCC2CN2C1=O
| true
|
CC1CCC2CC2C1C
|
O=C1C=NCC2CN12
| 125.131
| 31.9904
| -1.432
| 3
| 1
|
133,660
| 2.41719
| 1.27004
| 1.00847
| 1.9889
| 53.91
| -0.2702
| 0.0564
| 0.3266
| 1,170.4364
| 0.117917
| -606.526038
| -606.516279
| -606.515335
| -606.561307
| 34.893
|
CC(O)C(O)C(F)(F)F
|
CC(O)C(O)C(F)(F)F
| true
|
CC(C)C(C)C(C)(C)C
| 144.092
| 23.7426
| 0.2904
| 2
| 2
|
|
62,857
| 2.82189
| 1.61354
| 1.39807
| 4.1529
| 71.5
| -0.2329
| 0.0225
| 0.2554
| 989.0038
| 0.148185
| -439.095514
| -439.087554
| -439.08661
| -439.127392
| 31.848
|
CC1(O)C2CC1C(=O)N2
|
CC1(O)C2CC1C(=O)N2
| true
|
CC1CC2CC1C2(C)C
|
O=C1NC2CC1C2
| 127.143
| 30.6615
| -0.7443
| 2
| 2
|
9,170
| 8.25912
| 0.79338
| 0.73365
| 1.8829
| 76.48
| -0.246
| -0.0101
| 0.2359
| 1,563.0991
| 0.152211
| -381.167919
| -381.15834
| -381.157396
| -381.203417
| 32.657
|
CCC(=O)NC=NC
|
CCC(=O)NC=NC
| true
|
CCCCC(C)CC
| 114.148
| 32.8497
| 0.1707
| 2
| 1
|
|
54,755
| 2.57401
| 1.38165
| 1.14301
| 2.6927
| 83.8
| -0.2353
| -0.0134
| 0.2218
| 1,185.1174
| 0.181275
| -387.068104
| -387.058999
| -387.058055
| -387.102227
| 34.473
|
CC(=O)C1C2CC1(C)C2
|
CC(=O)C1C2CC1(C)C2
| true
|
CC(C)C1C2CC1(C)C2
|
C1C2CC1C2
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
4,005
| 2.64678
| 1.55178
| 1.06227
| 3.3164
| 68.44
| -0.2646
| -0.0094
| 0.2551
| 1,089.843
| 0.128611
| -379.901562
| -379.89259
| -379.891645
| -379.935869
| 31.419
|
CCC(CC#N)=NO
|
CCC(CC#N)=NO
| true
|
CCCC(CC)CC
| 112.132
| 29.7425
| 1.14028
| 3
| 1
|
|
35,728
| 2.42879
| 1.52972
| 1.09752
| 5.633
| 68.32
| -0.28
| -0.0034
| 0.2766
| 1,095.0289
| 0.124024
| -437.840321
| -437.83213
| -437.831185
| -437.874175
| 29.045
|
N#CC1OCC1C1CO1
|
N#CC1OCC1C1CO1
| true
|
CCC1CCC1C1CC1
|
C1OCC1C1CO1
| 125.127
| 28.583
| -0.07622
| 3
| 0
|
10,575
| 2.67007
| 1.9606
| 1.31178
| 4.2483
| 65.81
| -0.2866
| -0.0265
| 0.2602
| 922.3413
| 0.09246
| -361.414248
| -361.406175
| -361.405231
| -361.446579
| 28.849
|
CC1OC1(C#C)C#N
|
C#CC1(C#N)OC1C
| false
|
CCC1(CC)CC1C
|
C1CO1
| 107.112
| 27.724
| 0.30068
| 2
| 0
|
107,594
| 2.64348
| 1.65388
| 1.17646
| 3.2875
| 72.46
| -0.2303
| 0.0269
| 0.2571
| 1,069.3543
| 0.148399
| -439.103426
| -439.095053
| -439.094109
| -439.136292
| 31.493
|
COC12CC1CNC2=O
|
COC12CC1CNC2=O
| true
|
CCC12CC1CCC2C
|
O=C1NCC2CC12
| 127.143
| 30.8567
| -0.4787
| 2
| 1
|
76,334
| 1.76269
| 1.75892
| 1.16871
| 1.318
| 88.38
| -0.2479
| 0.0603
| 0.3081
| 1,241.907
| 0.226352
| -389.498143
| -389.487219
| -389.486275
| -389.532786
| 41.959
|
CC1C(C)C(C)(O)C1C
|
CC1C(C)C(C)(O)C1C
| true
|
CC1C(C)C(C)(C)C1C
|
C1CCC1
| 128.215
| 38.1158
| 1.6593
| 1
| 1
|
5,838
| 2.98533
| 1.49687
| 1.29055
| 4.0812
| 75.94
| -0.2358
| 0.0352
| 0.271
| 1,070.9686
| 0.186735
| -366.29295
| -366.283191
| -366.282247
| -366.327163
| 36.118
|
CN(C=O)C(C)(C)C
|
CN(C=O)C(C)(C)C
| true
|
CCC(C)C(C)(C)C
| 115.176
| 33.58
| 0.8731
| 1
| 0
|
|
100,953
| 2.08507
| 1.11055
| 0.77041
| 3.0913
| 70.93
| -0.2438
| 0.0548
| 0.2987
| 1,468.0657
| 0.1803
| -498.473138
| -498.462158
| -498.461214
| -498.509415
| 39.583
|
OCC(O)C(CO)CO
|
OCC(O)C(CO)CO
| true
|
CCC(C)C(CC)CC
| 136.147
| 30.7542
| -2.0596
| 4
| 4
|
|
124,519
| 2.54514
| 1.33435
| 0.98683
| 3.4936
| 77.23
| -0.2296
| 0.0083
| 0.2379
| 1,241.4942
| 0.159424
| -419.212272
| -419.203151
| -419.202207
| -419.246097
| 34.248
|
CC(C)C1=CON=C1N
|
CC(C)c1conc1N
| false
|
CC(C)C1CCCC1C
|
c1cnoc1
| 126.159
| 35.0044
| 1.3802
| 3
| 1
|
5,970
| 3.16647
| 1.2742
| 1.14965
| 4.705
| 72.6
| -0.2721
| 0.0289
| 0.301
| 1,154.1191
| 0.162156
| -365.07532
| -365.065413
| -365.064469
| -365.110757
| 34.929
|
CCOC(C)(C)C#N
|
CCOC(C)(C)C#N
| true
|
CCCC(C)(C)CC
| 113.16
| 31.318
| 1.32508
| 2
| 0
|
|
8,644
| 2.56996
| 1.77669
| 1.41086
| 3.689
| 63.63
| -0.2653
| -0.0026
| 0.2627
| 922.6263
| 0.105222
| -378.6755
| -378.666734
| -378.66579
| -378.708416
| 31.591
|
NC(CO)(C#C)C#N
|
C#CC(N)(C#N)CO
| false
|
CCC(C)(CC)CC
| 110.116
| 28.4502
| -1.16702
| 3
| 2
|
|
72,338
| 2.37908
| 2.16825
| 1.6042
| 1.9644
| 73.73
| -0.2448
| 0.0225
| 0.2673
| 910.2689
| 0.149161
| -401.937548
| -401.930421
| -401.929477
| -401.968644
| 28.974
|
CC12OC=NC1C1CC21
|
CC12OC=NC1C1CC12
| false
|
CC12CCCC1C1CC12
|
C1=NC2C3CC3C2O1
| 123.155
| 33.367
| 0.8219
| 2
| 0
|
5,211
| 8.61028
| 0.98021
| 0.88488
| 2.0201
| 81.09
| -0.1948
| 0.0244
| 0.2192
| 1,275.1273
| 0.119852
| -325.546399
| -325.538515
| -325.537571
| -325.580889
| 27.981
|
CC#CC1=CNC=C1
|
CC#Cc1cc[nH]c1
| false
|
CCCC1CCCC1
|
c1cc[nH]c1
| 105.14
| 33.3447
| 1.3861
| 0
| 1
|
126,317
| 2.99368
| 1.17594
| 0.90359
| 2.0802
| 80.27
| -0.2067
| 0.0313
| 0.238
| 1,332.9184
| 0.159531
| -419.240003
| -419.230455
| -419.229511
| -419.275554
| 34.057
|
CCC1=CN(C)N=C1O
|
CCc1cn(C)nc1O
| false
|
CCC1CC(C)CC1C
|
c1cn[nH]c1
| 126.159
| 34.2508
| 0.6881
| 3
| 1
|
68,872
| 2.36035
| 1.88672
| 1.53961
| 2.1382
| 77.39
| -0.2425
| 0.0772
| 0.3196
| 984.1385
| 0.171533
| -403.10143
| -403.09338
| -403.092436
| -403.1335
| 32.073
|
CC12NC1(C)C1CC2O1
|
CC12NC1(C)C1CC2O1
| true
|
CC12CC1(C)C1CC2C1
|
C1C2OC1C1NC21
| 125.171
| 33.2237
| 0.2781
| 2
| 1
|
81,682
| 2.2574
| 1.66087
| 1.44493
| 1.5095
| 76.79
| -0.2358
| 0.0704
| 0.3062
| 1,042.1036
| 0.184534
| -424.217029
| -424.208873
| -424.207929
| -424.249359
| 32.745
|
CC1C2CC(O)CC1O2
|
CC1C2CC(O)CC1O2
| true
|
CC1CC2CC(C1)C2C
|
C1CC2CC(C1)O2
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
1,725
| 4.36195
| 2.03343
| 1.88797
| 1.0526
| 67.28
| -0.242
| 0.0837
| 0.3257
| 798.1851
| 0.170559
| -310.904813
| -310.896912
| -310.895968
| -310.936373
| 29.589
|
COC1(C)CCC1
|
COC1(C)CCC1
| true
|
CCC1(C)CCC1
|
C1CCC1
| 100.161
| 29.265
| 1.5754
| 1
| 0
|
43,664
| 5.24322
| 0.75736
| 0.7271
| 2.8356
| 81.68
| -0.258
| 0.0308
| 0.2888
| 1,603.9625
| 0.171236
| -403.140041
| -403.131337
| -403.130393
| -403.174437
| 32.605
|
N=C1CC(CC2CC2)O1
|
N=C1CC(CC2CC2)O1
| true
|
CC1CC(CC2CC2)C1
|
N=C1CC(CC2CC2)O1
| 125.171
| 34.5577
| 1.55267
| 2
| 1
|
129,969
| 5.80906
| 0.9897
| 0.89995
| 3.5982
| 68.67
| -0.238
| -0.0036
| 0.2344
| 1,254.0723
| 0.114826
| -450.107162
| -450.099491
| -450.098547
| -450.139828
| 28.494
|
NC1=NC(=NO1)C1CN1
|
Nc1nc(C2CN2)no1
| false
|
CC1CCC(C2CC2)C1
|
c1nc(C2CN2)no1
| 126.119
| 29.4541
| -0.7039
| 5
| 2
|
72,657
| 1.96868
| 1.84942
| 1.50689
| 1.6622
| 84.09
| -0.2391
| 0.0786
| 0.3178
| 1,074.3158
| 0.206198
| -388.307764
| -388.298926
| -388.297982
| -388.340435
| 35.429
|
CC12COC1(C)CCC2
|
CC12CCCC1(C)OC2
| false
|
CC12CCCC1(C)CC2
|
C1CC2COC2C1
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
70,514
| 2.41244
| 1.91742
| 1.24255
| 3.6038
| 75.39
| -0.2415
| -0.0546
| 0.1869
| 1,003.5991
| 0.136771
| -421.852625
| -421.845109
| -421.844165
| -421.884283
| 30.072
|
OC12CC1CC=CC2=O
|
O=C1C=CCC2CC12O
| false
|
CC1CCCC2CC12C
|
O=C1C=CCC2CC12
| 124.139
| 31.8208
| 0.2664
| 2
| 1
|
51,457
| 3.11395
| 1.28472
| 1.14918
| 2.6445
| 76.65
| -0.2205
| -0.0273
| 0.1932
| 1,113.2346
| 0.147783
| -401.930288
| -401.922331
| -401.921386
| -401.963593
| 29.908
|
O=CCC1C2C=CCN12
|
O=CCC1C2C=CCN21
| false
|
CCCC1C2CCCC12
|
C1=CC2CN2C1
| 123.155
| 34.103
| 0.198
| 2
| 0
|
33,652
| 2.96917
| 1.52828
| 1.50662
| 1.7187
| 79.36
| -0.2196
| 0.0175
| 0.2372
| 968.2907
| 0.137444
| -380.75238
| -380.745306
| -380.744362
| -380.783591
| 28.946
|
C#CC12C3CN1CC2N3
|
C#CC12C3CN1CC2N3
| true
|
CCC12C3CC1CC2C3
|
C1C2NC3CN1C23
| 120.155
| 33.8487
| -0.972
| 2
| 1
|
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