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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
106,876
| 2.85071
| 1.1551
| 0.98434
| 3.3022
| 81.74
| -0.2446
| -0.0266
| 0.2179
| 1,287.7661
| 0.170052
| -403.130842
| -403.121695
| -403.120751
| -403.165021
| 33.892
|
CCC12CCC1(N2)C=O
|
CCC12CCC1(C=O)N2
| false
|
CCC12CCC1(CC)C2
|
C1CC2NC12
| 125.171
| 34.1867
| 0.4699
| 2
| 1
|
47,026
| 3.76352
| 1.33608
| 1.0331
| 5.4431
| 76.48
| -0.2554
| -0.0401
| 0.2152
| 1,121.2224
| 0.137937
| -421.855368
| -421.848166
| -421.847221
| -421.887061
| 28.176
|
O=C1OCC2CCC2=C1
|
O=C1C=C2CCC2CO1
| false
|
CC1CCC2CCC2C1
|
O=C1C=C2CCC2CO1
| 124.139
| 31.766
| 0.8796
| 2
| 0
|
83,330
| 2.3324
| 1.75497
| 1.48536
| 0.4933
| 60.47
| -0.2327
| -0.0445
| 0.1881
| 928.8995
| 0.111735
| -494.866987
| -494.859162
| -494.858218
| -494.89904
| 29.868
|
OC1C2OCC1(O)C2=O
|
O=C1C2OCC1(O)C2O
| false
|
CC1C2CCC1(C)C2C
|
O=C1C2COC1C2
| 130.099
| 25.7036
| -1.9401
| 4
| 2
|
110,422
| 4.79499
| 1.0984
| 1.02215
| 0.6527
| 75.68
| -0.2224
| 0.0822
| 0.3047
| 1,230.6957
| 0.157682
| -422.947086
| -422.938647
| -422.937703
| -422.980037
| 31.996
|
COC1C2C3C1OC23C
|
COC1C2OC3(C)C1C23
| false
|
CCC1C2CC3(C)C1C23
|
C1C2OC3C1C23
| 126.155
| 31.055
| 0.4185
| 2
| 0
|
10,014
| 3.69949
| 1.52644
| 1.11105
| 3.5762
| 65.68
| -0.2482
| -0.0691
| 0.1791
| 1,015.6462
| 0.105255
| -415.88398
| -415.875518
| -415.874574
| -415.91764
| 28.588
|
CN=C(NC=O)C=O
|
CN=C(C=O)NC=O
| false
|
CCCC(CC)CC
| 114.104
| 28.6227
| -1.0404
| 3
| 1
|
|
72,069
| 2.57937
| 1.67759
| 1.31533
| 1.9754
| 74.52
| -0.2364
| -0.0289
| 0.2075
| 1,007.8453
| 0.134604
| -421.777943
| -421.769977
| -421.769033
| -421.810474
| 29.987
|
CC12OC3CC1C23C=O
|
CC12OC3CC1C32C=O
| false
|
CCC12C3CC1C2(C)C3
|
C1C2OC3C1C23
| 124.139
| 29.882
| 0.3627
| 2
| 0
|
105,204
| 1.98468
| 1.61451
| 1.08246
| 2.9832
| 76.45
| -0.2355
| -0.026
| 0.2095
| 1,193.1707
| 0.168355
| -440.270681
| -440.260658
| -440.259714
| -440.305601
| 36.591
|
CN1CC1(CO)C(C)=O
|
CC(=O)C1(CO)CN1C
| false
|
CCC1(C(C)C)CC1C
|
C1CN1
| 129.159
| 33.1278
| -0.7481
| 3
| 1
|
90,939
| 3.01498
| 1.43453
| 1.42951
| 1.3469
| 81.97
| -0.2021
| 0.0845
| 0.2866
| 1,068.2205
| 0.183968
| -383.224058
| -383.215969
| -383.215025
| -383.256093
| 32.285
|
CN1CC2N3CC1C23C
|
CN1CC2N3CC1C23C
| true
|
CC1CC2C3CC1C23C
|
C1NC2CN3C1C23
| 124.187
| 35.317
| -0.2431
| 2
| 0
|
115,640
| 2.63933
| 1.18348
| 0.97018
| 1.5144
| 85.71
| -0.2341
| 0.0754
| 0.3095
| 1,348.8295
| 0.20574
| -388.272675
| -388.263334
| -388.262389
| -388.307235
| 35.193
|
CCC1CCC11CCO1
|
CCC1CCC12CCO2
| false
|
CCC1CCC12CCC2
|
C1CC2(C1)CCO2
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
46,390
| 4.01539
| 0.8713
| 0.77872
| 1.8872
| 70.12
| -0.2593
| -0.0351
| 0.2242
| 1,441.9039
| 0.133932
| -458.928979
| -458.920383
| -458.919439
| -458.963676
| 30.385
|
O=C1COC1CC1CO1
|
O=C1COC1CC1CO1
| true
|
CC1CCC1CC1CC1
|
O=C1COC1CC1CO1
| 128.127
| 29.104
| -0.2568
| 3
| 0
|
61,549
| 3.31214
| 0.85727
| 0.74542
| 3.5839
| 76.36
| -0.2446
| -0.031
| 0.2136
| 1,546.9207
| 0.168864
| -440.27493
| -440.264973
| -440.264029
| -440.310836
| 35.699
|
CC(=O)C(O)CC1CN1
|
CC(=O)C(O)CC1CN1
| true
|
CC(C)C(C)CC1CC1
|
C1CN1
| 129.159
| 33.0955
| -0.7018
| 3
| 2
|
40,754
| 3.94564
| 1.13809
| 1.01797
| 3.3138
| 71.88
| -0.2342
| 0.061
| 0.2952
| 1,192.3752
| 0.148392
| -439.000479
| -438.992811
| -438.991867
| -439.033305
| 29.082
|
C1OC1C1NC2COC12
|
C1OC2C1NC2C1CO1
| false
|
C1CC2C1CC2C1CC1
|
C1OC2C1NC2C1CO1
| 127.143
| 30.1917
| -0.8756
| 3
| 1
|
15,838
| 4.29235
| 1.07291
| 0.9145
| 0.8461
| 76.47
| -0.2326
| 0.0917
| 0.3243
| 1,322.4001
| 0.186932
| -366.220871
| -366.21138
| -366.210435
| -366.255356
| 33.864
|
COCC(C)N1CC1
|
COCC(C)N1CC1
| true
|
CCCC(C)C1CC1
|
C1CN1
| 115.176
| 32.911
| 0.3369
| 2
| 0
|
64,807
| 2.61924
| 1.37339
| 1.1208
| 2.9113
| 80.13
| -0.2598
| 0.0305
| 0.2903
| 1,174.811
| 0.170312
| -403.147111
| -403.13834
| -403.137396
| -403.180637
| 33.831
|
CC1(CC(=N)O1)C1CC1
|
CC1(C2CC2)CC(=N)O1
| false
|
CC1CC(C)(C2CC2)C1
|
N=C1CC(C2CC2)O1
| 125.171
| 34.5577
| 1.55267
| 2
| 1
|
133,415
| 5.51327
| 1.05236
| 0.88369
| 4.2861
| 61.62
| -0.2655
| -0.1031
| 0.1624
| 1,148.6062
| 0.064985
| -492.834609
| -492.827724
| -492.826779
| -492.866616
| 24.348
|
FC1=CN=C(C=O)N=N1
|
O=Cc1ncc(F)nn1
| false
|
CCC1CCC(C)CC1
|
c1cnncn1
| 127.078
| 25.1725
| -0.1768
| 4
| 0
|
17,408
| 4.58442
| 1.52727
| 1.49938
| 0.6128
| 64.58
| -0.2524
| 0.0746
| 0.327
| 902.3728
| 0.128972
| -383.677388
| -383.670195
| -383.669251
| -383.708722
| 27.357
|
CC1OC11CC2OC12
|
CC1OC12CC1OC12
| false
|
CC1CC12CC1CC12
|
C1OC12CC1OC12
| 112.128
| 26.556
| 0.315
| 2
| 0
|
133,766
| 2.11118
| 1.58728
| 1.22208
| 2.0386
| 53.99
| -0.2706
| 0.0637
| 0.3343
| 1,027.9054
| 0.108731
| -585.419672
| -585.4111
| -585.410156
| -585.453456
| 31.232
|
OCC1(CN1)C(F)(F)F
|
OCC1(C(F)(F)F)CN1
| false
|
CCC1(C(C)(C)C)CC1
|
C1CN1
| 141.092
| 23.8745
| -0.117
| 2
| 2
|
122,348
| 3.04167
| 0.76997
| 0.71954
| 0.881
| 90.42
| -0.2318
| 0.0813
| 0.313
| 1,775.367
| 0.226586
| -389.479726
| -389.46839
| -389.467445
| -389.516905
| 40.53
|
CCCOC1C(C)C1C
|
CCCOC1C(C)C1C
| true
|
CCCCC1C(C)C1C
|
C1CC1
| 128.215
| 38.359
| 2.0674
| 1
| 0
|
56,045
| 3.88673
| 0.90057
| 0.81654
| 4.6939
| 71.26
| -0.247
| -0.041
| 0.2061
| 1,364.7277
| 0.112852
| -450.172257
| -450.163104
| -450.162159
| -450.206801
| 32.795
|
NC(=O)CN=C(N)C#N
|
N#CC(N)=NCC(N)=O
| false
|
CCC(C)CCC(C)C
| 126.119
| 31.2968
| -1.64752
| 3
| 2
|
|
98,417
| 2.59226
| 1.25253
| 0.97423
| 4.4727
| 78.01
| -0.2289
| 0.0219
| 0.2507
| 1,282.1626
| 0.169645
| -440.310219
| -440.300354
| -440.29941
| -440.345013
| 36.504
|
CNC(=O)C1(C)CC1O
|
CNC(=O)C1(C)CC1O
| true
|
CCC(C)C1(C)CC1C
|
C1CC1
| 129.159
| 32.7975
| -0.4967
| 2
| 2
|
85,034
| 2.54437
| 1.61834
| 1.00803
| 0.742
| 76.31
| -0.2352
| 0.0083
| 0.2435
| 1,162.6612
| 0.148505
| -435.335108
| -435.325849
| -435.324904
| -435.369505
| 32.464
|
CN1CC(=N)N(C)C1=O
|
CN1CC(=N)N(C)C1=O
| true
|
CC1CC(C)C(C)C1C
|
N=C1CNC(=O)N1
| 127.147
| 33.5157
| -0.03913
| 2
| 1
|
39,451
| 2.46351
| 1.97734
| 1.32906
| 1.7395
| 70.99
| -0.2489
| 0.0586
| 0.3075
| 973.0443
| 0.150085
| -439.030111
| -439.023092
| -439.022148
| -439.061425
| 28.097
|
C1OC2COCC3NC123
|
C1OCC2OCC23NC13
| false
|
C1CC2CCC23CC3C1
|
C1OCC2OCC23NC13
| 127.143
| 30.2137
| -0.874
| 3
| 1
|
117,716
| 3.07552
| 0.67677
| 0.64221
| 1.3593
| 92.9
| -0.2605
| 0.074
| 0.3345
| 1,933.163
| 0.249307
| -390.698541
| -390.686261
| -390.685317
| -390.736922
| 44.42
|
CCCC(C)(C)CCO
|
CCCC(C)(C)CCO
| true
|
CCCC(C)(C)CCC
| 130.231
| 40.3918
| 2.1951
| 1
| 1
|
|
91,976
| 2.20356
| 1.77104
| 1.17597
| 5.2648
| 78.42
| -0.2557
| 0.0379
| 0.2936
| 1,089.7608
| 0.161268
| -382.073148
| -382.06492
| -382.063976
| -382.10631
| 31.497
|
CC1CC2NC2C1C#N
|
CC1CC2NC2C1C#N
| true
|
CCC1C(C)CC2CC21
|
C1CC2NC2C1
| 122.171
| 33.5957
| 0.50638
| 2
| 1
|
26,778
| 3.61175
| 1.13184
| 0.86823
| 6.7886
| 80.45
| -0.2139
| -0.0285
| 0.1854
| 1,263.8134
| 0.113872
| -413.04544
| -413.036724
| -413.03578
| -413.079092
| 31.209
|
CC1=C(N)NC(=N1)C#N
|
Cc1nc(C#N)[nH]c1N
| false
|
CCC1CC(C)C(C)C1
|
c1c[nH]cn1
| 122.131
| 32.4521
| 0.172
| 3
| 2
|
100,340
| 2.62238
| 1.09726
| 0.94619
| 6.8398
| 71.58
| -0.2499
| 0.0309
| 0.2808
| 1,285.3439
| 0.15809
| -456.338439
| -456.328066
| -456.327122
| -456.373893
| 37.559
|
NC(CO)(CO)CC#N
|
N#CCC(N)(CO)CO
| false
|
CCCC(C)(CC)CC
| 130.147
| 31.32
| -1.41782
| 4
| 3
|
|
113,437
| 4.30324
| 0.77773
| 0.73418
| 1.4929
| 87.03
| -0.2554
| 0.0786
| 0.334
| 1,648.1296
| 0.204764
| -388.269489
| -388.25972
| -388.258775
| -388.304309
| 37.237
|
CCC1CC11CC(O)C1
|
CCC1CC12CC(O)C2
| false
|
CCC1CC12CC(C)C2
|
C1CC2(C1)CC2
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
101,739
| 3.64031
| 0.71754
| 0.70035
| 1.5156
| 89.87
| -0.2403
| 0.0799
| 0.3202
| 1,800.1502
| 0.228039
| -389.483731
| -389.47307
| -389.472125
| -389.520634
| 38.619
|
CCC(C)CC1CCO1
|
CCC(C)CC1CCO1
| true
|
CCC(C)CC1CCC1
|
C1COC1
| 128.215
| 38.429
| 2.2115
| 1
| 0
|
113,543
| 2.79684
| 1.00776
| 0.92113
| 1.5106
| 86.61
| -0.2495
| 0.0762
| 0.3258
| 1,434.3611
| 0.20496
| -388.271368
| -388.26158
| -388.260636
| -388.306138
| 37.164
|
CCC1CC11CCC1O
|
CCC1CC12CCC2O
| false
|
CCC1CC12CCC2C
|
C1CC2(C1)CC2
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
80,386
| 2.08895
| 1.52169
| 1.29999
| 0.1936
| 92.82
| -0.2391
| 0.0819
| 0.321
| 1,204.1869
| 0.227574
| -352.341321
| -352.331213
| -352.330269
| -352.375016
| 39.955
|
CC1C2CC(C)(C)C12C
|
CC1C2CC(C)(C)C12C
| true
|
CC1C2CC(C)(C)C12C
|
C1CC2CC12
| 124.227
| 39.159
| 2.6885
| 0
| 0
|
123,692
| 4.03819
| 1.58647
| 1.23561
| 3.192
| 70.32
| -0.2371
| 0.0134
| 0.2505
| 954.9068
| 0.116496
| -416.80692
| -416.800712
| -416.799767
| -416.837368
| 25.18
|
C1C2OC2C2=NNC=C12
|
c1[nH]nc2c1CC1OC21
| false
|
C1CC2CC3CC3C2C1
|
c1[nH]nc2c1CC1OC21
| 122.127
| 29.9057
| 0.4057
| 2
| 1
|
132,423
| 3.18005
| 1.33103
| 0.94371
| 2.7734
| 72.71
| -0.2153
| -0.0323
| 0.183
| 1,152.8365
| 0.112929
| -461.992097
| -461.984364
| -461.98342
| -462.024399
| 29.217
|
CC1=CC=C(F)NC1=O
|
Cc1ccc(F)[nH]c1=O
| false
|
CC1CCC(C)C(C)C1
|
O=c1cccc[nH]1
| 127.118
| 31.7577
| 0.82242
| 1
| 1
|
66,056
| 2.50649
| 1.2254
| 1.10251
| 2.2278
| 82.63
| -0.2475
| -0.0274
| 0.2201
| 1,202.8011
| 0.156323
| -385.861027
| -385.851435
| -385.850491
| -385.895658
| 35.285
|
CC1(CCC1C#C)C=O
|
C#CC1CCC1(C)C=O
| false
|
CCC1CCC1(C)CC
|
C1CCC1
| 122.167
| 35.728
| 1.2348
| 1
| 0
|
37,618
| 2.81334
| 2.26858
| 2.01077
| 0.3386
| 80.61
| -0.2316
| 0.0255
| 0.2571
| 817.6953
| 0.164368
| -348.743865
| -348.738243
| -348.737299
| -348.773281
| 26.012
|
C1C2C3C4C3C1C=CC24
|
C1=CC2C3CC1C1C2C31
| false
|
C1CC2C3CC1C1C2C31
|
C1=CC2C3CC1C1C2C31
| 118.179
| 34.697
| 1.6843
| 0
| 0
|
129,059
| 5.34602
| 1.11719
| 0.92408
| 2.9085
| 75.55
| -0.2596
| -0.0765
| 0.1831
| 1,154.9374
| 0.091068
| -448.942834
| -448.935737
| -448.934793
| -448.974936
| 25.812
|
N=C1C=NN(C=O)C=N1
|
N=c1cnn(C=O)cn1
| false
|
CCC1CCC(C)CC1
|
N=c1cn[nH]cn1
| 124.103
| 28.0252
| -1.20413
| 5
| 1
|
56,209
| 4.7808
| 0.71907
| 0.65822
| 2.5036
| 76.44
| -0.2637
| 0.0594
| 0.3231
| 1,712.8129
| 0.171085
| -440.322559
| -440.313007
| -440.312063
| -440.358685
| 34.377
|
NC(=O)OCC1CCC1
|
NC(=O)OCC1CCC1
| true
|
CC(C)CCC1CCC1
|
C1CCC1
| 129.159
| 32.8764
| 0.8818
| 2
| 1
|
23,451
| 3.12825
| 1.30447
| 1.16683
| 1.2152
| 79.79
| -0.2314
| -0.047
| 0.1844
| 1,100.4703
| 0.136153
| -417.940331
| -417.93236
| -417.931416
| -417.972648
| 30.803
|
CN1C2C=CC(=NO)C12
|
CN1C2C=CC(=NO)C21
| false
|
CCC1CCC2C(C)C12
|
N=C1C=CC2NC12
| 124.143
| 33.7005
| 0.069
| 3
| 1
|
48,462
| 1.89517
| 1.67312
| 1.30216
| 4.4818
| 65.29
| -0.2619
| -0.0524
| 0.2094
| 1,025.5602
| 0.098568
| -473.851486
| -473.842763
| -473.841819
| -473.885742
| 29.794
|
O=CC1(CNC1=O)C=O
|
O=CC1(C=O)CNC1=O
| false
|
CCC1(CC)CCC1C
|
O=C1CCN1
| 127.099
| 27.5707
| -1.4996
| 3
| 1
|
88,413
| 2.05284
| 1.37803
| 0.92005
| 2.9369
| 74.26
| -0.246
| -0.0515
| 0.1945
| 1,277.404
| 0.143625
| -439.0626
| -439.052952
| -439.052008
| -439.098002
| 33.773
|
CC1CN1C(C=O)C=O
|
CC1CN1C(C=O)C=O
| true
|
CCC(CC)C1CC1C
|
C1CN1
| 127.143
| 32.084
| -0.5431
| 3
| 0
|
40,164
| 2.88489
| 1.52393
| 1.33626
| 0.2048
| 88.45
| -0.2524
| 0.0857
| 0.3381
| 1,089.5073
| 0.209459
| -351.145816
| -351.138315
| -351.13737
| -351.177278
| 32.055
|
C1CC11CCC2CC1C2
|
C1CC2(CC2)C2CC1C2
| false
|
C1CC2(CC2)C2CC1C2
|
C1CC2(CC2)C2CC1C2
| 122.211
| 37.115
| 2.5866
| 0
| 0
|
7,426
| 3.36159
| 1.54444
| 1.19561
| 3.7887
| 63.49
| -0.2576
| -0.066
| 0.1917
| 1,010.4736
| 0.129006
| -417.084539
| -417.075598
| -417.074654
| -417.118042
| 32.445
|
CC(O)C(=O)C(N)=N
|
CC(O)C(=O)C(=N)N
| false
|
CC(C)C(C)C(C)C
| 116.12
| 28.6019
| -1.12773
| 3
| 3
|
|
98,952
| 3.39761
| 0.88526
| 0.70839
| 2.4841
| 73.17
| -0.2579
| -0.0977
| 0.1602
| 1,545.7148
| 0.134483
| -455.194162
| -455.184537
| -455.183593
| -455.229709
| 33.319
|
CCC(=N)NC(=O)C=O
|
CCC(=N)NC(=O)C=O
| true
|
CCC(C)CC(C)CC
| 128.131
| 32.2244
| -0.31123
| 3
| 2
|
|
30,759
| 3.16082
| 1.16465
| 0.89301
| 3.2111
| 73.05
| -0.1863
| 0.0333
| 0.2197
| 1,269.7773
| 0.136902
| -455.161745
| -455.152498
| -455.151553
| -455.196004
| 34.029
|
NC1=CNC(CO)=C1O
|
Nc1c[nH]c(CO)c1O
| false
|
CCC1CCC(C)C1C
|
c1cc[nH]c1
| 128.131
| 32.7927
| -0.2052
| 3
| 4
|
122,040
| 2.66983
| 0.7909
| 0.63337
| 1.3948
| 80.08
| -0.2551
| -0.0348
| 0.2203
| 1,742.4939
| 0.154778
| -422.985166
| -422.974351
| -422.973407
| -423.022678
| 36.651
|
COCCC(C=O)C#C
|
C#CC(C=O)CCOC
| false
|
CCCCC(CC)CC
| 126.155
| 34.88
| 0.4712
| 2
| 0
|
|
108,866
| 2.41635
| 1.33473
| 0.9034
| 3.9584
| 77.37
| -0.2535
| 0.0201
| 0.2736
| 1,308.4755
| 0.17158
| -440.309901
| -440.300922
| -440.299978
| -440.343721
| 33.593
|
CC1CCOC(CO)=N1
|
CC1CCOC(CO)=N1
| true
|
CCC1CCCC(C)C1
|
C1=NCCCO1
| 129.159
| 34.5518
| 0.186
| 3
| 1
|
108,650
| 1.90947
| 1.64648
| 0.96277
| 3.6444
| 87.88
| -0.2304
| -0.0324
| 0.1979
| 1,288.8558
| 0.181712
| -387.153872
| -387.1441
| -387.143156
| -387.189095
| 35.412
|
CCC1=C(C)CCC1=O
|
CCC1=C(C)CCC1=O
| true
|
CCC1C(C)CCC1C
|
O=C1C=CCC1
| 124.183
| 37.232
| 2.0758
| 1
| 0
|
64,530
| 4.30027
| 1.28478
| 1.129
| 2.4541
| 73.75
| -0.2609
| -0.0388
| 0.2221
| 1,074.1188
| 0.135536
| -421.756825
| -421.749556
| -421.748612
| -421.788422
| 28.991
|
OC1(C=O)C2C3CC2C13
|
O=CC1(O)C2C3CC2C31
| false
|
CCC1(C)C2C3CC2C31
|
C1C2C3CC2C13
| 124.139
| 29.5908
| -0.1879
| 2
| 1
|
85,930
| 2.57996
| 1.40368
| 1.16978
| 3.0327
| 71.79
| -0.2657
| 0.0083
| 0.274
| 1,150.1745
| 0.156757
| -460.228253
| -460.218941
| -460.217997
| -460.262162
| 34.6
|
CC1OC(C)(C)OC1=O
|
CC1OC(C)(C)OC1=O
| true
|
CC1CC(C)(C)CC1C
|
O=C1COCO1
| 130.143
| 30.718
| 0.6844
| 3
| 0
|
65,389
| 3.18723
| 0.93487
| 0.90013
| 3.3885
| 85.46
| -0.2404
| -0.0156
| 0.2247
| 1,409.2222
| 0.181033
| -387.077111
| -387.067687
| -387.066743
| -387.111819
| 35.426
|
CC1(CC1C=O)C1CC1
|
CC1(C2CC2)CC1C=O
| false
|
CCC1CC1(C)C1CC1
|
C1CC1C1CC1
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
76,078
| 2.20135
| 1.57892
| 1.17496
| 2.0245
| 69.83
| -0.2578
| -0.0102
| 0.2476
| 1,072.7811
| 0.123396
| -434.072511
| -434.06331
| -434.062366
| -434.107363
| 32.851
|
CN1C(C#N)C1C(N)=O
|
CN1C(C#N)C1C(N)=O
| true
|
CCC1C(C)C1C(C)C
|
C1CN1
| 125.131
| 30.1464
| -1.32212
| 3
| 1
|
19,557
| 4.10017
| 1.72051
| 1.58507
| 1.7643
| 63.81
| -0.2334
| 0.073
| 0.3064
| 852.4044
| 0.130925
| -383.660292
| -383.653445
| -383.652501
| -383.691494
| 26.273
|
OCC12C3CC1OC23
|
OCC12C3CC1C2O3
| false
|
CCC12C3CC1C2C3
|
C1C2OC3C1C23
| 112.128
| 26.2868
| -0.234
| 2
| 1
|
118,452
| 2.17402
| 1.10167
| 0.80671
| 5.4889
| 71.7
| -0.249
| 0.0242
| 0.2732
| 1,446.1282
| 0.170463
| -477.443345
| -477.433253
| -477.432308
| -477.479329
| 35.676
|
COCC(C[NH3+])C([O-])=O
|
COCC(C[NH3+])C(=O)[O-]
| false
|
CCCC(CC)C(C)C
| 133.147
| 28.1281
| -2.7592
| 3
| 1
|
|
90,160
| 3.37792
| 1.46762
| 1.32153
| 1.6175
| 78.5
| -0.2157
| 0.0668
| 0.2825
| 1,046.9279
| 0.172456
| -403.088565
| -403.080838
| -403.079894
| -403.1203
| 30.927
|
CN1CC23CC12COC3
|
CN1CC23COCC12C3
| false
|
CC1CC23CCCC12C3
|
C1NC23COCC12C3
| 125.171
| 33.23
| 0.0909
| 2
| 0
|
62,911
| 3.70138
| 1.10979
| 0.95041
| 3.2254
| 77.27
| -0.2359
| -0.0274
| 0.2085
| 1,263.7586
| 0.156636
| -422.964092
| -422.955244
| -422.9543
| -422.997457
| 33.487
|
O=CC1C2OC1C2(C)C
|
CC1(C)C2OC1C2C=O
| false
|
CCC1C2CC1C2(C)C
|
C1C2CC1O2
| 126.155
| 31.996
| 0.6087
| 2
| 0
|
104,515
| 2.67251
| 1.17116
| 0.94612
| 1.8247
| 75.77
| -0.2393
| 0.0269
| 0.2662
| 1,267.5778
| 0.158381
| -419.191735
| -419.182116
| -419.181171
| -419.226471
| 35.364
|
CNC1(CC#N)CC1O
|
CNC1(CC#N)CC1O
| true
|
CCCC1(CC)CC1C
|
C1CC1
| 126.159
| 32.6445
| -0.37712
| 3
| 2
|
16,722
| 6.59883
| 1.4922
| 1.33141
| 5.1085
| 65.55
| -0.2464
| -0.0486
| 0.1978
| 877.2133
| 0.097443
| -357.644015
| -357.63763
| -357.636686
| -357.674438
| 24.319
|
N#CC1=NC2CC2N1
|
N#CC1=NC2CC2N1
| true
|
CCC1CC2CC2C1
|
C1=NC2CC2N1
| 107.116
| 28.3767
| -0.34742
| 3
| 1
|
87,077
| 4.47717
| 0.70223
| 0.67782
| 5.0741
| 87.67
| -0.2627
| -0.047
| 0.2158
| 1,652.4021
| 0.122368
| -400.722281
| -400.712931
| -400.711987
| -400.756758
| 33.708
|
CC1CC1(O)C#CC#N
|
CC1CC1(O)C#CC#N
| true
|
CCCCC1(C)CC1C
|
C1CC1
| 121.139
| 32.1198
| 0.28428
| 2
| 1
|
97,530
| 2.33464
| 0.61354
| 0.4871
| 8.2587
| 98.13
| -0.2689
| -0.1176
| 0.1513
| 2,153.9335
| 0.094878
| -395.699441
| -395.687513
| -395.686569
| -395.74092
| 37.449
|
[NH3+]CC#C[C-](C#N)C#N
|
N#C[C-](C#N)C#CC[NH3+]
| false
|
CCCCC(CC)CC
| 119.127
| 30.0001
| -1.14665
| 2
| 1
|
|
102,355
| 1.79773
| 1.4733
| 1.09333
| 2.2734
| 79.27
| -0.2736
| -0.051
| 0.2226
| 1,246.2973
| 0.167648
| -403.181017
| -403.170217
| -403.169272
| -403.217583
| 37.555
|
CCC(CC)(C=O)C#N
|
CCC(C#N)(C=O)CC
| false
|
CCC(CC)(CC)CC
| 125.171
| 34.692
| 1.51528
| 2
| 0
|
|
67,286
| 3.1543
| 1.94444
| 1.75284
| 1.3347
| 66.16
| -0.2221
| 0.039
| 0.2611
| 822.6301
| 0.126562
| -437.788291
| -437.782249
| -437.781305
| -437.818295
| 25.906
|
OC12C3OC1C1NC3C21
|
OC12C3OC1C1NC3C12
| false
|
CC12C3CC1C1CC3C12
|
N1C2C3OC4C1C2C34
| 125.127
| 27.8125
| -1.5313
| 3
| 2
|
64,389
| 2.29938
| 1.63245
| 1.2578
| 3.8931
| 71.42
| -0.2724
| 0.0137
| 0.2862
| 1,063.4955
| 0.146349
| -439.102313
| -439.093226
| -439.092282
| -439.136163
| 33.073
|
CC1(C)OCOC1C#N
|
CC1(C)OCOC1C#N
| true
|
CCC1CCCC1(C)C
|
C1COCO1
| 127.143
| 30.517
| 0.66148
| 3
| 0
|
108,925
| 3.7395
| 1.01234
| 0.91224
| 1.972
| 84.99
| -0.2314
| 0.0105
| 0.2419
| 1,388.4443
| 0.181469
| -387.097669
| -387.088531
| -387.087587
| -387.131561
| 34.791
|
CCC1=CC2(C)OC2C1
|
CCC1=CC2(C)OC2C1
| true
|
CCC1CC2CC2(C)C1
|
C1=CC2OC2C1
| 124.183
| 36.269
| 1.884
| 1
| 0
|
119,755
| 4.22518
| 0.81125
| 0.69241
| 6.4684
| 87.64
| -0.211
| -0.0026
| 0.2084
| 1,636.6064
| 0.171102
| -403.203933
| -403.194321
| -403.193376
| -403.239652
| 34.418
|
CCNC1=CC(=O)CC1
|
CCNC1=CC(=O)CC1
| true
|
CCCC1CCC(C)C1
|
O=C1C=CCC1
| 125.171
| 36.0007
| 0.8427
| 2
| 1
|
98,929
| 4.05674
| 0.90097
| 0.74067
| 3.4155
| 78.11
| -0.2445
| -0.0452
| 0.1993
| 1,468.6247
| 0.12348
| -434.0832
| -434.073515
| -434.072571
| -434.118719
| 33.855
|
CNC(=O)NC(=N)C#C
|
C#CC(=N)NC(=O)NC
| false
|
CCC(C)CC(C)CC
| 125.131
| 34.1511
| -0.47413
| 2
| 3
|
|
3,351
| 4.7092
| 2.92493
| 2.20415
| 0.154
| 68.34
| -0.2333
| 0.0284
| 0.2618
| 655.5053
| 0.151198
| -272.586248
| -272.580455
| -272.579511
| -272.615671
| 23.235
|
C1CC2C=CCC12
|
C1=CC2CCC2C1
| false
|
C1CC2CCC2C1
|
C1=CC2CCC2C1
| 94.157
| 29.971
| 1.9725
| 0
| 0
|
49,213
| 4.84859
| 1.02072
| 0.84759
| 1.9858
| 74.03
| -0.2358
| -0.053
| 0.1828
| 1,256.8685
| 0.114615
| -454.020281
| -454.0122
| -454.011256
| -454.054791
| 28.849
|
O=CC1=CNC(=O)NC1
|
O=CC1=CNC(=O)NC1
| true
|
CCC1CCC(C)CC1
|
O=C1NC=CCN1
| 126.115
| 30.6814
| -0.618
| 2
| 2
|
66,397
| 2.31891
| 1.54235
| 1.28835
| 2.3989
| 77.07
| -0.2503
| 0.0067
| 0.257
| 1,059.266
| 0.122199
| -400.686144
| -400.677631
| -400.676686
| -400.719185
| 31.923
|
CC12C(OC1=N)C2C#C
|
C#CC1C2OC(=N)C12C
| false
|
CCC1C2CC(C)C12C
|
N=C1OC2CC12
| 121.139
| 33.0297
| 0.63177
| 2
| 1
|
49,806
| 2.73402
| 1.57324
| 1.00481
| 4.7916
| 71.11
| -0.2382
| -0.0167
| 0.2215
| 1,101.4968
| 0.114857
| -454.023024
| -454.015305
| -454.014361
| -454.05582
| 28.157
|
O=CN1C=CCNC1=O
|
O=CN1C=CCNC1=O
| true
|
CCC1CCCCC1C
|
O=C1NC=CCN1
| 126.115
| 30.4417
| -0.3183
| 2
| 1
|
7,630
| 4.15022
| 1.30686
| 1.26536
| 2.8419
| 72.81
| -0.2588
| 0.0298
| 0.2886
| 1,065.4792
| 0.164859
| -365.074992
| -365.066481
| -365.065537
| -365.108123
| 31.546
|
CC(C)C1CC(=N)O1
|
CC(C)C1CC(=N)O1
| true
|
CC1CC(C(C)C)C1
|
N=C1CCO1
| 113.16
| 32.0547
| 1.40857
| 2
| 1
|
119,991
| 2.27454
| 0.94967
| 0.79693
| 2.5763
| 82.77
| -0.2385
| 0.0754
| 0.314
| 1,568.7381
| 0.203584
| -425.395727
| -425.384712
| -425.383767
| -425.432488
| 39.087
|
COC1C(C)C1CCO
|
COC1C(C)C1CCO
| true
|
CCCC1C(C)C1CC
|
C1CC1
| 130.187
| 35.1538
| 0.6497
| 2
| 1
|
16,655
| 3.25508
| 2.20211
| 1.50881
| 3.7365
| 60.7
| -0.2416
| -0.0311
| 0.2105
| 821.0519
| 0.11978
| -399.789718
| -399.782839
| -399.781895
| -399.820942
| 26.247
|
OC1CC2NC2C1=O
|
O=C1C(O)CC2NC12
| false
|
CC1CC2CC2C1C
|
O=C1CCC2NC12
| 113.116
| 26.3425
| -1.3395
| 3
| 2
|
119,344
| 4.01108
| 1.01777
| 0.96952
| 2.7611
| 76.28
| -0.2279
| 0.0814
| 0.3093
| 1,303.9985
| 0.158702
| -422.9392
| -422.930954
| -422.93001
| -422.972757
| 30.734
|
COCC12C3CC1OC23
|
COCC12C3CC1C2O3
| false
|
CCCC12C3CC1C2C3
|
C1C2OC3C1C23
| 126.155
| 31.077
| 0.4201
| 2
| 0
|
125,555
| 5.56418
| 1.38316
| 1.11545
| 1.8519
| 65.5
| -0.2599
| -0.0329
| 0.227
| 1,009.2293
| 0.091762
| -448.930161
| -448.923565
| -448.922621
| -448.961424
| 24.279
|
CC1=NN2N=COC2=N1
|
Cc1nc2ocnn2n1
| false
|
CC1CC2CCCC2C1
|
c1nc2ocnn2n1
| 124.103
| 27.785
| 0.02572
| 5
| 0
|
42,553
| 4.65673
| 1.24551
| 1.11867
| 0.9459
| 66.14
| -0.2731
| -0.0325
| 0.2406
| 1,019.2232
| 0.089909
| -415.5685
| -415.561768
| -415.560824
| -415.59992
| 25.351
|
O=C1C2C3C(C2C#N)N13
|
N#CC1C2C(=O)N3C1C23
| false
|
CCC1C2C(C)C3C1C23
|
O=C1C2CC3C2N13
| 120.111
| 27.015
| -0.65102
| 2
| 0
|
69,965
| 2.40539
| 1.84046
| 1.34417
| 1.6726
| 84.95
| -0.2136
| 0.0781
| 0.2918
| 1,064.4937
| 0.194115
| -367.154993
| -367.146472
| -367.145528
| -367.18726
| 34.582
|
CC12CN1C1CCC21C
|
CC12CCC1N1CC12C
| false
|
CC12CCC1C1CC12C
|
C1CC2C1C1CN21
| 123.199
| 36.24
| 1.243
| 1
| 0
|
11,178
| 3.97398
| 1.58491
| 1.38527
| 4.1984
| 62.76
| -0.269
| 0.0079
| 0.2768
| 900.0279
| 0.107131
| -382.551415
| -382.544295
| -382.543351
| -382.58309
| 26.337
|
O=C1CCC(O1)C#C
|
C#CC1CCC(=O)O1
| false
|
CCC1CCC(C)C1
|
O=C1CCCO1
| 110.112
| 27.947
| 0.3252
| 2
| 0
|
124,065
| 3.9039
| 1.63065
| 1.15854
| 4.8063
| 65.56
| -0.2511
| -0.0346
| 0.2165
| 949.0489
| 0.0923
| -452.742212
| -452.735884
| -452.73494
| -452.774013
| 23.506
|
C1OC=NC2=NOC=C12
|
C1=Nc2nocc2CO1
| false
|
C1CCC2CCCC2C1
|
C1=Nc2nocc2CO1
| 124.099
| 29.444
| 0.8646
| 4
| 0
|
121,349
| 2.7044
| 1.00983
| 0.81561
| 1.3032
| 75.03
| -0.2523
| 0.0819
| 0.3342
| 1,452.6095
| 0.181857
| -461.359858
| -461.350061
| -461.349117
| -461.395367
| 35.075
|
CC1OCOC1CCO
|
CC1OCOC1CCO
| true
|
CCCC1CCCC1C
|
C1COCO1
| 132.159
| 31.9898
| 0.1302
| 3
| 1
|
102,662
| 2.95355
| 0.78547
| 0.69533
| 3.1457
| 82.43
| -0.2443
| 0.0611
| 0.3054
| 1,703.1924
| 0.205003
| -425.403941
| -425.39354
| -425.392596
| -425.440233
| 38.224
|
OCC(CO)CC1CC1
|
OCC(CO)CC1CC1
| true
|
CCC(CC)CC1CC1
|
C1CC1
| 130.187
| 35.0026
| 0.3873
| 2
| 2
|
60,584
| 3.78065
| 1.02094
| 0.93425
| 3.1476
| 71.27
| -0.2283
| 0.0684
| 0.2967
| 1,288.6307
| 0.158609
| -460.112212
| -460.103532
| -460.102588
| -460.145907
| 33.248
|
OC(C1CO1)C1CC1O
|
OC1CC1C(O)C1CO1
| false
|
CC1CC1C(C)C1CC1
|
C1CC1CC1CO1
| 130.143
| 29.8606
| -0.8731
| 3
| 2
|
11,932
| 3.28486
| 1.89272
| 1.53814
| 5.7489
| 64.15
| -0.2421
| -0.0043
| 0.2378
| 842.9963
| 0.107372
| -378.679196
| -378.672006
| -378.671062
| -378.710441
| 27.13
|
NC12CC1(OC2)C#N
|
N#CC12CC1(N)CO2
| false
|
CCC12CCC1(C)C2
|
C1OC2CC12
| 110.116
| 25.8314
| -0.61982
| 3
| 1
|
70,068
| 2.76825
| 1.62907
| 1.19504
| 4.0133
| 81.21
| -0.2331
| -0.034
| 0.199
| 1,067.0142
| 0.148424
| -401.959271
| -401.951418
| -401.950474
| -401.99148
| 31.041
|
CC12CC1C=CC(=N)O2
|
CC12CC1C=CC(=N)O2
| true
|
CC1CCC2CC2(C)C1
|
N=C1C=CC2CC2O1
| 123.155
| 34.4637
| 1.32867
| 2
| 1
|
97,505
| 3.36053
| 0.75639
| 0.62817
| 3.882
| 89.68
| -0.2367
| -0.0129
| 0.2238
| 1,817.6748
| 0.16839
| -403.155457
| -403.144303
| -403.143359
| -403.193523
| 37.645
|
CCC#CC(=O)N(C)C
|
CCC#CC(=O)N(C)C
| true
|
CCCCC(C)C(C)C
| 125.171
| 36.761
| 0.488
| 1
| 0
|
|
29,958
| 3.32751
| 1.23825
| 0.91275
| 7.6553
| 79.89
| -0.2338
| -0.03
| 0.2038
| 1,241.4191
| 0.135876
| -418.064409
| -418.055492
| -418.054547
| -418.098298
| 31.393
|
CN1C=NC(C=O)=C1C
|
Cc1c(C=O)ncn1C
| false
|
CCC1CCC(C)C1C
|
c1c[nH]cn1
| 124.143
| 33.3325
| 0.54102
| 3
| 0
|
17,812
| 4.01423
| 1.44561
| 1.31625
| 1.3615
| 75.58
| -0.2607
| 0.0768
| 0.3375
| 1,026.7949
| 0.177518
| -348.949651
| -348.941769
| -348.940825
| -348.981985
| 30.658
|
CC(O)C1C2CC1C2
|
CC(O)C1C2CC1C2
| true
|
CC(C)C1C2CC1C2
|
C1C2CC1C2
| 112.172
| 31.3848
| 1.0232
| 1
| 1
|
26,807
| 3.72847
| 1.17644
| 0.89529
| 5.6276
| 71.7
| -0.2104
| -0.0529
| 0.1575
| 1,172.8559
| 0.077852
| -468.838657
| -468.830611
| -468.829666
| -468.871295
| 28.832
|
NC1=C(O)N=C(O1)C#N
|
N#Cc1nc(O)c(N)o1
| false
|
CCC1CC(C)C(C)C1
|
c1cocn1
| 125.087
| 27.2952
| -0.16592
| 5
| 2
|
182
| 9.72664
| 2.54748
| 2.08411
| 1.2383
| 49.95
| -0.23
| 0.0026
| 0.2326
| 576.9778
| 0.096619
| -302.472397
| -302.466506
| -302.465561
| -302.501719
| 20.934
|
ON=C1CNC1
|
ON=C1CNC1
| true
|
CCC1CCC1
|
N=C1CNC1
| 86.094
| 22.0912
| -0.5802
| 3
| 2
|
122,759
| 5.24061
| 0.5696
| 0.52038
| 3.3133
| 80.41
| -0.294
| -0.0518
| 0.2422
| 2,081.9671
| 0.157974
| -419.2277
| -419.217495
| -419.216551
| -419.264243
| 35.126
|
CCCCOC(=N)C#N
|
CCCCOC(=N)C#N
| true
|
CCCCCC(C)CC
| 126.159
| 34.1997
| 1.30395
| 3
| 1
|
|
9,489
| 2.96804
| 1.68511
| 1.52089
| 3.7435
| 68.98
| -0.2473
| 0.0253
| 0.2726
| 927.0374
| 0.142899
| -360.026896
| -360.018595
| -360.017651
| -360.059276
| 30.795
|
CC1NCC1(N)C#N
|
CC1NCC1(N)C#N
| true
|
CCC1(C)CCC1C
|
C1CNC1
| 111.148
| 29.9961
| -0.80082
| 3
| 2
|
121,739
| 6.11072
| 0.54516
| 0.52435
| 4.2066
| 82.39
| -0.2425
| 0.0307
| 0.2732
| 2,197.1151
| 0.19163
| -441.505356
| -441.493896
| -441.492952
| -441.544828
| 38.582
|
CCCNC(=O)COC
|
CCCNC(=O)COC
| true
|
CCCCC(C)CCC
| 131.175
| 35.1767
| 0.159
| 2
| 1
|
|
28,950
| 3.08503
| 1.16978
| 0.92368
| 1.1101
| 79.92
| -0.2045
| -0.0389
| 0.1655
| 1,261.009
| 0.146793
| -401.993007
| -401.984036
| -401.983092
| -402.027947
| 32.173
|
CC1=CC=CN1CC=O
|
Cc1cccn1CC=O
| false
|
CCCC1CCCC1C
|
c1cc[nH]c1
| 123.155
| 35.233
| 0.99542
| 2
| 0
|
11,605
| 6.001
| 0.96088
| 0.87743
| 2.5071
| 65.46
| -0.2624
| 0.0597
| 0.322
| 1,303.162
| 0.142038
| -401.031379
| -401.022817
| -401.021872
| -401.065786
| 30.506
|
NC(=O)OCC1CC1
|
NC(=O)OCC1CC1
| true
|
CC(C)CCC1CC1
|
C1CC1
| 115.132
| 28.2594
| 0.4917
| 2
| 1
|
883
| 6.80041
| 2.23383
| 1.69925
| 4.7534
| 52.51
| -0.2119
| 0.0277
| 0.2397
| 692.3648
| 0.090742
| -360.576433
| -360.57016
| -360.569216
| -360.606411
| 22.713
|
CC1=CNC(=O)O1
|
Cc1c[nH]c(=O)o1
| false
|
CC1CCC(C)C1
|
O=c1[nH]cco1
| 99.089
| 24.0657
| 0.27632
| 2
| 1
|
130,193
| 3.53324
| 1.76057
| 1.17767
| 3.3149
| 69.18
| -0.1976
| 0.0164
| 0.214
| 955.9034
| 0.104945
| -429.073346
| -429.0663
| -429.065356
| -429.104604
| 27.038
|
NC1=NNC2=NC=CN12
|
Nc1n[nH]c2nccn12
| false
|
CC1CCC2CCCC12
|
c1cn2cn[nH]c2n1
| 123.119
| 31.7501
| -0.3604
| 4
| 2
|
77,920
| 2.31251
| 1.43365
| 1.38302
| 2.8168
| 71.58
| -0.2357
| 0.0657
| 0.3014
| 1,069.1314
| 0.158171
| -460.107914
| -460.099015
| -460.098071
| -460.140642
| 34.922
|
OC1C2C(O)C1(C)C2O
|
CC12C(O)C(C1O)C2O
| false
|
CC1C2C(C)C1(C)C2C
|
C1C2CC1C2
| 130.143
| 29.6174
| -1.2812
| 3
| 3
|
92,108
| 2.66015
| 1.67074
| 1.39852
| 1.5677
| 81.17
| -0.2177
| 0.0874
| 0.3051
| 1,047.1192
| 0.183218
| -387.073211
| -387.065141
| -387.064197
| -387.105267
| 32.559
|
CC1CC2OC3(C)C2C13
|
CC1CC2OC3(C)C1C23
| false
|
CC1CC2CC3(C)C1C23
|
C1CC2C3OC1C23
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
113,059
| 2.23606
| 1.22351
| 1.00866
| 3.7892
| 76.35
| -0.2444
| -0.0278
| 0.2166
| 1,297.7203
| 0.170023
| -440.281303
| -440.271751
| -440.270807
| -440.316283
| 34.867
|
CCC1NC(CO)C1=O
|
CCC1NC(CO)C1=O
| true
|
CCC1CC(CC)C1C
|
O=C1CNC1
| 129.159
| 33.0955
| -0.7018
| 3
| 2
|
91,240
| 3.51232
| 1.17389
| 1.02282
| 4.4071
| 74.55
| -0.2671
| 0.0121
| 0.2792
| 1,209.657
| 0.160844
| -423.0754
| -423.067496
| -423.066552
| -423.108135
| 30.395
|
CC1CC2OC(=O)C2C1
|
CC1CC2OC(=O)C2C1
| true
|
CC1CC2CC(C)C2C1
|
O=C1OC2CCCC12
| 126.155
| 31.768
| 0.9579
| 2
| 0
|
18,315
| 3.85079
| 2.14675
| 1.48132
| 2.1929
| 63.35
| -0.2381
| -0.0319
| 0.2061
| 803.7322
| 0.109076
| -378.708312
| -378.702032
| -378.701088
| -378.738816
| 23.983
|
O=C1CN=C2NCC12
|
O=C1CN=C2NCC12
| true
|
CC1CCC2CCC12
|
O=C1CN=C2NCC12
| 110.116
| 28.8017
| -0.813
| 3
| 1
|
40,863
| 3.85387
| 1.42874
| 1.31321
| 1.7166
| 81.42
| -0.2369
| 0.0754
| 0.3122
| 1,041.373
| 0.173231
| -365.941705
| -365.934613
| -365.933669
| -365.973127
| 29.137
|
C1CC2(C1)C1C3CC2N13
|
C1CC2(C1)C1CC3C2N31
| false
|
C1CC2(C1)C1CC3C1C32
|
C1CC2(C1)C1CC3C2N31
| 121.183
| 34.104
| 0.9954
| 1
| 0
|
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