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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
90,741
| 3.2226
| 1.36737
| 1.14417
| 5.1121
| 71.31
| -0.2349
| 0.0091
| 0.2439
| 1,101.1738
| 0.149439
| -439.104272
| -439.096368
| -439.095424
| -439.137363
| 29.761
|
CC1NC2C1COC2=O
|
CC1NC2C(=O)OCC12
| false
|
CC1CC2C(C)CCC12
|
O=C1OCC2CNC12
| 127.143
| 30.8347
| -0.4803
| 3
| 1
|
88,134
| 2.69471
| 1.42991
| 1.07968
| 2.3506
| 72.48
| -0.2221
| -0.0386
| 0.1835
| 1,149.4843
| 0.147392
| -439.081004
| -439.072472
| -439.071528
| -439.114412
| 31.686
|
CC1OC11CNCC1=O
|
CC1OC12CNCC2=O
| false
|
CC1CCCC12CC2C
|
O=C1CNCC12CO2
| 127.143
| 31.1547
| -0.6838
| 3
| 1
|
57,087
| 3.3107
| 1.17039
| 0.91156
| 1.2361
| 71.01
| -0.2489
| 0.0141
| 0.2629
| 1,222.2277
| 0.123575
| -437.851488
| -437.842792
| -437.841848
| -437.885593
| 31.313
|
OC(C#C)C1COC=N1
|
C#CC(O)C1COC=N1
| false
|
CCC(C)C1CCCC1
|
C1=NCCO1
| 125.127
| 33.0718
| -0.5924
| 3
| 1
|
104,658
| 1.77646
| 1.2963
| 1.028
| 0.0656
| 96.09
| -0.249
| 0.0763
| 0.3253
| 1,432.2687
| 0.250117
| -353.560051
| -353.548405
| -353.547461
| -353.596397
| 43.228
|
CCC1(CC)C(C)C1C
|
CCC1(CC)C(C)C1C
| true
|
CCC1(CC)C(C)C1C
|
C1CC1
| 126.243
| 41.343
| 3.0786
| 0
| 0
|
32,886
| 5.11718
| 0.73569
| 0.68122
| 1.7451
| 75.86
| -0.1826
| 0.0458
| 0.2284
| 1,616.3295
| 0.147477
| -439.109336
| -439.099853
| -439.098909
| -439.144425
| 34.372
|
OCCC1=CC(O)=CN1
|
OCCc1cc(O)c[nH]1
| false
|
CCCC1CCC(C)C1
|
c1cc[nH]c1
| 127.143
| 33.2473
| 0.2551
| 2
| 3
|
64,874
| 3.47292
| 0.96702
| 0.8948
| 3.7859
| 75.75
| -0.2593
| 0.0079
| 0.2672
| 1,320.5552
| 0.135374
| -418.031757
| -418.02266
| -418.021716
| -418.066812
| 31.874
|
CC1(CN(C1)C=O)C#N
|
CC1(C#N)CN(C=O)C1
| false
|
CCC1CC(C)(CC)C1
|
C1CNC1
| 124.143
| 31.357
| -0.01172
| 2
| 0
|
70,339
| 2.20513
| 2.09596
| 1.35436
| 3.2817
| 74.03
| -0.2532
| 0.0706
| 0.3238
| 1,008.4441
| 0.157869
| -423.006787
| -422.998582
| -422.997638
| -423.038889
| 32.417
|
CC12OC1CC1OC21C
|
CC12OC1CC1OC12C
| false
|
CC12CC1CC1CC12C
|
C1C2OC2C2OC12
| 126.155
| 31.173
| 0.7051
| 2
| 0
|
4,664
| 5.52366
| 1.40044
| 1.12501
| 4.4861
| 63.44
| -0.254
| -0.0521
| 0.2019
| 991.5059
| 0.095266
| -398.649091
| -398.641945
| -398.641
| -398.680907
| 24.925
|
CC1=NC(C=O)=CO1
|
Cc1nc(C=O)co1
| false
|
CCC1CCC(C)C1
|
c1cocn1
| 111.1
| 26.6275
| 0.79552
| 3
| 0
|
103,613
| 2.7943
| 1.19206
| 1.02215
| 1.9317
| 71.93
| -0.2374
| -0.0355
| 0.2019
| 1,238.5413
| 0.156018
| -460.162789
| -460.152734
| -460.15179
| -460.197707
| 36.48
|
CCC1(O)CC(O)C1=O
|
CCC1(O)CC(O)C1=O
| true
|
CCC1(C)CC(C)C1C
|
O=C1CCC1
| 130.143
| 30.8716
| -0.5388
| 3
| 2
|
39,306
| 2.60522
| 2.0451
| 1.78583
| 1.1811
| 72.15
| -0.2341
| 0.0792
| 0.3133
| 874.2883
| 0.163714
| -423.02013
| -423.013815
| -423.01287
| -423.050555
| 26.819
|
C1OC2CCC3OC2C13
|
C1CC2OCC3C1OC23
| false
|
C1CC2CCC3C1CC23
|
C1CC2OCC3C1OC23
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
82,463
| 3.28895
| 1.62965
| 1.40868
| 2.7108
| 70.18
| -0.2289
| 0.0558
| 0.2847
| 962.9533
| 0.149214
| -439.025379
| -439.018263
| -439.017319
| -439.05644
| 29.491
|
CC12NC3C1OC2C3O
|
CC12NC3C(O)C1OC32
| false
|
CC1C2CC3(C)C1CC23
|
C1C2NC3C1OC23
| 127.143
| 29.9965
| -1.1412
| 3
| 2
|
15,449
| 3.32719
| 2.08095
| 1.40236
| 3.8449
| 66.02
| -0.242
| -0.0133
| 0.2288
| 844.2164
| 0.095961
| -357.62055
| -357.613386
| -357.612441
| -357.652166
| 26.395
|
N=C1NC=NC1C#C
|
C#CC1N=CNC1=N
| false
|
CCC1CCCC1C
|
N=C1CN=CN1
| 107.116
| 31.9754
| -0.40303
| 2
| 2
|
45,339
| 2.52396
| 1.78237
| 1.18418
| 4.8309
| 70.57
| -0.2487
| -0.0352
| 0.2135
| 1,015.2529
| 0.125313
| -437.909719
| -437.902353
| -437.901409
| -437.942232
| 27.896
|
N=C1OCC2CC(=O)C12
|
N=C1OCC2CC(=O)C12
| true
|
CC1CCC2CC(C)C12
|
N=C1OCC2CC(=O)C12
| 125.127
| 30.2827
| 0.19907
| 3
| 1
|
70,669
| 2.51551
| 1.6389
| 1.18609
| 3.3467
| 68.27
| -0.2517
| -0.0316
| 0.2201
| 1,052.7517
| 0.133912
| -458.957036
| -458.948595
| -458.947651
| -458.99042
| 30.748
|
CC12OC1COC2C=O
|
CC12OC1COC2C=O
| true
|
CCC1CCC2CC12C
|
C1OCC2OC12
| 128.127
| 29.082
| -0.2584
| 3
| 0
|
124,131
| 3.73713
| 0.98599
| 0.78791
| 2.8762
| 90.1
| -0.2181
| -0.0096
| 0.2085
| 1,437.0421
| 0.136151
| -380.878578
| -380.869231
| -380.868287
| -380.915354
| 31.821
|
CC#CC1=CC=NN1C
|
CC#Cc1ccnn1C
| false
|
CCCC1CCCC1C
|
c1cn[nH]c1
| 120.155
| 35.76
| 0.7915
| 2
| 0
|
123,046
| 6.47141
| 0.52078
| 0.506
| 2.3205
| 83.63
| -0.2455
| 0.0729
| 0.3183
| 2,243.9636
| 0.204283
| -425.399048
| -425.388589
| -425.387644
| -425.436287
| 36.403
|
CCCCOC1COC1
|
CCCCOC1COC1
| true
|
CCCCCC1CCC1
|
C1COC1
| 130.187
| 35.467
| 1.2019
| 2
| 0
|
73,347
| 2.62874
| 1.94326
| 1.51151
| 2.3877
| 64.26
| -0.2517
| -0.0094
| 0.2424
| 883.2489
| 0.112761
| -457.74397
| -457.736981
| -457.736037
| -457.775156
| 27.651
|
OC12COC3C(C13)C2=O
|
O=C1C2C3OCC1(O)C32
| false
|
CC1C2C3CCC1(C)C32
|
O=C1C2COC3C1C23
| 126.111
| 26.6768
| -1.055
| 3
| 1
|
31,034
| 2.53991
| 1.23557
| 0.88056
| 1.9141
| 75.97
| -0.1879
| 0.0389
| 0.2268
| 1,321.8176
| 0.146926
| -439.117456
| -439.108022
| -439.107078
| -439.15183
| 34.685
|
CCC1=C(N)OC(O)=C1
|
CCc1cc(O)oc1N
| false
|
CCC1CC(C)CC1C
|
c1ccoc1
| 127.143
| 34.1632
| 1.1298
| 3
| 2
|
64,907
| 2.06462
| 1.69503
| 1.10064
| 2.1917
| 74.57
| -0.2454
| 0.0152
| 0.2606
| 1,095.8312
| 0.106783
| -420.520601
| -420.510838
| -420.509893
| -420.554563
| 36.302
|
OC1(CC1(O)C#C)C#C
|
C#CC1(O)CC1(O)C#C
| false
|
CCC1(C)CC1(C)CC
|
C1CC1
| 122.123
| 32.1826
| -0.8813
| 2
| 2
|
67,022
| 2.14723
| 2.11137
| 1.58855
| 1.6163
| 82.87
| -0.2213
| 0.0073
| 0.2286
| 975.2137
| 0.171147
| -365.980422
| -365.972405
| -365.971461
| -366.012166
| 32.509
|
CC12C3C=CC1(C)CN23
|
CC12C=CC3N(C1)C32C
| false
|
CC12CCC3C(C1)C32C
|
C1=CC2C3C1CN23
| 121.183
| 36.146
| 1.019
| 1
| 0
|
99,956
| 2.16558
| 1.40722
| 1.07394
| 2.2025
| 65.51
| -0.2455
| -0.0841
| 0.1615
| 1,160.6998
| 0.13117
| -496.104798
| -496.094443
| -496.093498
| -496.140297
| 36.234
|
CC(O)(CO)C(=O)C=O
|
CC(O)(CO)C(=O)C=O
| true
|
CCC(C)C(C)(C)CC
| 132.115
| 28.7806
| -1.5023
| 4
| 2
|
|
123,265
| 10.61721
| 0.37946
| 0.37148
| 1.2468
| 81.46
| -0.2505
| 0.0773
| 0.3278
| 2,896.6356
| 0.202475
| -462.531671
| -462.519776
| -462.518832
| -462.570935
| 39.356
|
COCCOCCCO
|
COCCOCCCO
| true
|
CCCCCCCCC
| 134.175
| 34.3978
| 0.0318
| 3
| 1
|
|
23,453
| 2.81603
| 1.22828
| 1.10757
| 1.0866
| 82.69
| -0.2257
| 0.0152
| 0.2409
| 1,200.4947
| 0.171436
| -403.115785
| -403.107078
| -403.106134
| -403.149088
| 33.519
|
CC1C2CCC(=NO)C12
|
CC1C2CCC(=NO)C12
| true
|
CCC1CCC2C(C)C12
|
N=C1CCC2CC12
| 125.171
| 34.5995
| 1.4925
| 2
| 1
|
33,517
| 2.19695
| 1.57313
| 1.19873
| 0.7751
| 84.59
| -0.248
| 0.0161
| 0.2641
| 1,101.185
| 0.134026
| -347.490589
| -347.481914
| -347.48097
| -347.523748
| 33.437
|
C#CC1(CC=CC1)C#C
|
C#CC1(C#C)CC=CC1
| false
|
CCC1(CC)CCCC1
|
C1=CCCC1
| 116.163
| 38.473
| 1.5892
| 0
| 0
|
127,528
| 4.01976
| 1.17586
| 0.91502
| 1.4061
| 79.48
| -0.2136
| -0.0439
| 0.1697
| 1,205.3732
| 0.099877
| -432.841354
| -432.832867
| -432.831923
| -432.875334
| 30.096
|
CN1N=C(OC1=N)C#C
|
C#Cc1nn(C)c(=N)o1
| false
|
CCC1CC(C)C(C)C1
|
N=c1[nH]nco1
| 123.115
| 29.2637
| -0.52613
| 4
| 1
|
98,914
| 7.76966
| 0.57554
| 0.53943
| 6.4546
| 76.62
| -0.2889
| -0.0433
| 0.2457
| 1,904.9338
| 0.098853
| -436.702438
| -436.69291
| -436.691966
| -436.738801
| 31.372
|
COC(=O)CC#CC#N
|
COC(=O)CC#CC#N
| true
|
CCCCCC(C)CC
| 123.111
| 30.022
| 0.07648
| 3
| 0
|
|
75,624
| 2.14507
| 1.73325
| 1.09042
| 2.6544
| 74.2
| -0.2333
| 0.0243
| 0.2576
| 1,126.9532
| 0.145849
| -439.081286
| -439.071851
| -439.070906
| -439.115755
| 33.672
|
CN1C(=O)C(O)C11CC1
|
CN1C(=O)C(O)C12CC2
| false
|
CC1C(C)C2(CC2)C1C
|
O=C1CC2(CC2)N1
| 127.143
| 30.7418
| -0.6481
| 2
| 1
|
8,284
| 6.97328
| 0.95237
| 0.94055
| 3.9851
| 71.63
| -0.2229
| 0.0271
| 0.25
| 1,267.4133
| 0.154005
| -381.11884
| -381.11048
| -381.109536
| -381.152402
| 29.887
|
CN1CC(C1)NC=O
|
CN1CC(NC=O)C1
| false
|
CCCC1CC(C)C1
|
C1CNC1
| 114.148
| 30.4847
| -0.9536
| 2
| 1
|
113,609
| 3.5326
| 0.71025
| 0.62437
| 5.3703
| 82.13
| -0.2683
| -0.0503
| 0.218
| 1,689.2786
| 0.112542
| -416.756752
| -416.747837
| -416.746892
| -416.79157
| 31.35
|
OCC1NC1C#CC#N
|
N#CC#CC1NC1CO
| false
|
CCCCC1CC1CC
|
C1CN1
| 122.127
| 31.1865
| -1.15392
| 3
| 2
|
85,737
| 3.29511
| 1.18409
| 1.01225
| 1.8968
| 84.8
| -0.2346
| 0.0598
| 0.2944
| 1,240.3201
| 0.171582
| -365.971243
| -365.962675
| -365.961731
| -366.004208
| 33.665
|
CC1CC(C#C)C2NC12
|
C#CC1CC(C)C2NC12
| false
|
CCC1CC(C)C2CC12
|
C1CC2NC2C1
| 121.183
| 36.8157
| 0.616
| 1
| 1
|
6,171
| 3.61074
| 1.42039
| 1.29233
| 3.2114
| 66.32
| -0.2423
| 0.0254
| 0.2678
| 1,001.8499
| 0.140564
| -401.025593
| -401.016793
| -401.015849
| -401.058526
| 32.878
|
CC1(O)CC1C(N)=O
|
CC1(O)CC1C(N)=O
| true
|
CC(C)C1CC1(C)C
|
C1CC1
| 115.132
| 27.9252
| -0.7574
| 2
| 2
|
7,979
| 2.81961
| 1.95648
| 1.46593
| 1.7902
| 67.58
| -0.244
| -0.0248
| 0.2192
| 928.1301
| 0.152609
| -384.974642
| -384.966397
| -384.965453
| -385.007501
| 30.436
|
CC1CC(=O)C(C)O1
|
CC1CC(=O)C(C)O1
| true
|
CC1CC(C)C(C)C1
|
O=C1CCOC1
| 114.144
| 29.633
| 0.7528
| 2
| 0
|
63,391
| 2.50734
| 1.36586
| 1.06756
| 2.0921
| 79.2
| -0.2388
| -0.0266
| 0.2122
| 1,221.6695
| 0.178271
| -424.239789
| -424.229595
| -424.228651
| -424.274838
| 37.629
|
CC1(C)CC(C)(O1)C=O
|
CC1(C)CC(C)(C=O)O1
| false
|
CCC1(C)CC(C)(C)C1
|
C1COC1
| 128.171
| 34.25
| 1.1429
| 2
| 0
|
71,128
| 2.84676
| 1.9151
| 1.60921
| 1.1846
| 72.72
| -0.221
| 0.0835
| 0.3046
| 920.7254
| 0.161156
| -423.031654
| -423.024464
| -423.02352
| -423.062919
| 29.484
|
CC12CCC3C(O1)C3O2
|
CC12CCC3C(O1)C3O2
| true
|
CC12CCC3C(C1)C3C2
|
C1CC2C3OC1OC23
| 126.155
| 30.875
| 0.9102
| 2
| 0
|
4,646
| 6.48989
| 1.33668
| 1.11612
| 7.5782
| 67.88
| -0.2429
| -0.0154
| 0.2275
| 998.4585
| 0.097363
| -357.709319
| -357.702208
| -357.701264
| -357.740992
| 25.368
|
CC1=NC(=CN1)C#N
|
Cc1nc(C#N)c[nH]1
| false
|
CCC1CCC(C)C1
|
c1c[nH]cn1
| 107.116
| 28.0397
| 0.5898
| 2
| 1
|
102,795
| 2.03571
| 1.80296
| 1.26465
| 2.8487
| 64.28
| -0.257
| 0.0116
| 0.2686
| 1,041.6503
| 0.137537
| -492.315854
| -492.307298
| -492.306354
| -492.349284
| 31.586
|
[NH3+]CC(OC=N)C([O-])=O
|
N=COC(C[NH3+])C(=O)[O-]
| false
|
CCCC(CC)C(C)C
| 132.119
| 26.4188
| -3.02953
| 4
| 2
|
|
95,580
| 2.27436
| 1.56411
| 1.12442
| 2.3783
| 82.69
| -0.2381
| 0.0201
| 0.2582
| 1,181.3225
| 0.195032
| -404.363459
| -404.354258
| -404.353314
| -404.397267
| 35.096
|
CC1CCN=COC1C
|
CC1CCN=COC1C
| true
|
CC1CCCCCC1C
|
C1=NCCCCO1
| 127.187
| 37.687
| 1.4596
| 2
| 0
|
106,469
| 3.18854
| 1.4401
| 1.25728
| 2.0716
| 74.81
| -0.2374
| 0.003
| 0.2404
| 1,054.2174
| 0.160621
| -423.00985
| -423.002184
| -423.00124
| -423.041778
| 30.949
|
OCC12CC(O1)C=CC2
|
OCC12CC=CC(C1)O2
| false
|
CCC12CCCC(C1)C2
|
C1=CC2CC(C1)O2
| 126.155
| 33.0638
| 0.4663
| 2
| 1
|
70,079
| 2.65262
| 1.82586
| 1.37155
| 3.2036
| 76.56
| -0.2395
| -0.0053
| 0.2342
| 985.4994
| 0.148923
| -401.913047
| -401.905677
| -401.904733
| -401.94442
| 29.866
|
CC12NC1C=CC1OC21
|
CC12NC1C=CC1OC12
| false
|
CC12CC1CCC1CC12
|
C1=CC2OC2C2NC12
| 123.155
| 33.1297
| 0.0541
| 2
| 1
|
81,775
| 2.10113
| 1.65317
| 1.26741
| 1.0877
| 85.44
| -0.2363
| 0.071
| 0.3074
| 1,155.3984
| 0.203454
| -388.274749
| -388.264734
| -388.26379
| -388.308399
| 39.141
|
CC1C2CC2(C)C1(C)O
|
CC1C2CC2(C)C1(C)O
| true
|
CC1C2CC2(C)C1(C)C
|
C1CC2CC12
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
4,330
| 3.95631
| 2.0406
| 1.34623
| 3.7566
| 61.1
| -0.2335
| -0.0517
| 0.1818
| 825.5774
| 0.085662
| -414.701113
| -414.694907
| -414.693962
| -414.731651
| 23.54
|
OC1=NC(=N)OC=C1
|
N=c1nc(O)cco1
| false
|
CC1CCCC(C)C1
|
N=c1nccco1
| 112.088
| 24.0225
| -0.14033
| 4
| 2
|
28,645
| 5.8525
| 1.02953
| 0.88028
| 4.8761
| 80.14
| -0.2723
| -0.0823
| 0.1899
| 1,242.3167
| 0.102293
| -395.796663
| -395.788954
| -395.78801
| -395.829675
| 27.456
|
CC1=NC=C(N=C1)C#N
|
Cc1cnc(C#N)cn1
| false
|
CCC1CCC(C)CC1
|
c1cnccn1
| 119.127
| 31.484
| 0.6567
| 3
| 0
|
114,699
| 3.7664
| 1.15531
| 1.08704
| 1.2713
| 71.29
| -0.2382
| 0.0766
| 0.3148
| 1,179.9424
| 0.158504
| -460.141746
| -460.133141
| -460.132197
| -460.17477
| 32.977
|
COC1CC2(O)CC2O1
|
COC1CC2(O)CC2O1
| true
|
CCC1CC2CC2(C)C1
|
C1CC2CC2O1
| 130.143
| 29.8538
| -0.1174
| 3
| 1
|
41,616
| 3.94475
| 1.2356
| 1.12509
| 1.9618
| 74.71
| -0.2352
| 0.0747
| 0.3099
| 1,124.0912
| 0.160821
| -422.976247
| -422.968711
| -422.967767
| -423.008776
| 29.115
|
C1OC2C1C21CCOC1
|
C1CC2(CO1)C1COC12
| false
|
C1CCC2(C1)C1CCC12
|
C1CC2(CO1)C1COC12
| 126.155
| 31.099
| 0.4217
| 2
| 0
|
25,395
| 3.74011
| 1.24492
| 0.93402
| 0.6803
| 68.61
| -0.2726
| -0.1202
| 0.1524
| 1,124.3857
| 0.07725
| -472.66938
| -472.662217
| -472.661273
| -472.701506
| 25.612
|
O=CC1=CN=CC(=O)O1
|
O=Cc1cncc(=O)o1
| false
|
CCC1CCCC(C)C1
|
O=c1cncco1
| 125.083
| 28.1605
| -0.1527
| 4
| 0
|
82,257
| 3.13253
| 1.3755
| 1.05865
| 1.8089
| 87.22
| -0.223
| -0.0238
| 0.1992
| 1,143.9176
| 0.147792
| -364.76827
| -364.760063
| -364.759118
| -364.800726
| 32.246
|
CC1C2NC2C=C1C#C
|
C#CC1=CC2NC2C1C
| false
|
CCC1CC2CC2C1C
|
C1=CC2NC2C1
| 119.167
| 36.7917
| 0.5361
| 1
| 1
|
52,315
| 4.58805
| 0.75774
| 0.71027
| 3.3582
| 78.03
| -0.2573
| 0.0214
| 0.2787
| 1,616.0834
| 0.171803
| -440.283205
| -440.273979
| -440.273035
| -440.319413
| 32.258
|
N=COCC1CCOC1
|
N=COCC1CCOC1
| true
|
CCCCC1CCCC1
|
C1CCOC1
| 129.159
| 33.6617
| 0.64657
| 3
| 1
|
131,125
| 4.06193
| 1.05518
| 1.00455
| 3.6857
| 61.32
| -0.2844
| -0.0664
| 0.2181
| 1,149.1985
| 0.087467
| -489.854925
| -489.84709
| -489.846146
| -489.888495
| 27.409
|
OC(C=O)C1=CN=NO1
|
O=CC(O)c1cnno1
| false
|
CCC(C)C1CCCC1
|
c1conn1
| 128.087
| 25.3218
| -0.6981
| 5
| 1
|
10,510
| 2.77015
| 1.74182
| 1.25324
| 3.4346
| 61.9
| -0.2693
| 0.0054
| 0.2747
| 977.8848
| 0.128337
| -420.875613
| -420.867143
| -420.866198
| -420.908865
| 30.124
|
OCC1(CC1)OC=O
|
O=COC1(CO)CC1
| false
|
CCCC1(CC)CC1
|
C1CC1
| 116.116
| 26.1998
| -0.3157
| 3
| 1
|
40,168
| 3.01847
| 1.58889
| 1.40599
| 1.2677
| 82.07
| -0.2281
| 0.0822
| 0.3102
| 1,026.9021
| 0.184972
| -387.066102
| -387.058794
| -387.05785
| -387.097483
| 30.716
|
C1CC11OCC2CC1C2
|
C1OC2(CC2)C2CC1C2
| false
|
C1CC2(CC2)C2CC1C2
|
C1OC2(CC2)C2CC1C2
| 124.183
| 34.131
| 1.5754
| 1
| 0
|
18,645
| 2.87741
| 2.22215
| 1.8399
| 2.1278
| 66.65
| -0.236
| 0.0732
| 0.3092
| 822.4282
| 0.155215
| -384.93091
| -384.923759
| -384.922815
| -384.96183
| 28.45
|
CC1OCC2C(O)C12
|
CC1OCC2C(O)C12
| true
|
CC1CCC2C(C)C12
|
C1OCC2CC12
| 114.144
| 28.4008
| 0.012
| 2
| 1
|
20,970
| 4.71304
| 1.62527
| 1.23693
| 3.965
| 68.08
| -0.1945
| 0.0068
| 0.2013
| 955.738
| 0.131723
| -376.088443
| -376.080629
| -376.079685
| -376.120788
| 28.035
|
CN(C)C1=CNN=N1
|
CN(C)c1c[nH]nn1
| false
|
CC(C)C1CCCC1
|
c1c[nH]nn1
| 112.136
| 30.7097
| -0.1293
| 3
| 1
|
119,373
| 3.18655
| 0.93751
| 0.83238
| 1.6368
| 82.8
| -0.2234
| 0.076
| 0.2995
| 1,469.0718
| 0.194038
| -404.26561
| -404.256151
| -404.255207
| -404.30036
| 35.388
|
CC1N2CC1(CCO)C2
|
CC1N2CC1(CCO)C2
| true
|
CCCC12CC(C1)C2C
|
C1C2CN1C2
| 127.187
| 35.1708
| 0.0729
| 2
| 1
|
102,114
| 2.20869
| 1.28071
| 0.8934
| 3.0302
| 73.44
| -0.2471
| -0.0366
| 0.2106
| 1,327.5478
| 0.154994
| -460.131348
| -460.121116
| -460.120172
| -460.167708
| 35.186
|
COC(C=O)C1OC1C
|
COC(C=O)C1OC1C
| true
|
CCC(CC)C1CC1C
|
C1CO1
| 130.143
| 31.196
| -0.0124
| 3
| 0
|
15,916
| 3.58738
| 1.87101
| 1.51862
| 1.3202
| 70.9
| -0.2476
| 0.0293
| 0.2769
| 865.9848
| 0.130068
| -346.534445
| -346.527215
| -346.526271
| -346.565952
| 27.636
|
C#CC12CCC1OC2
|
C#CC12CCC1OC2
| true
|
CCC12CCC1CC2
|
C1CC2OCC12
| 108.14
| 30.24
| 0.7986
| 1
| 0
|
23,330
| 2.25579
| 1.57247
| 1.08645
| 4.2383
| 74.19
| -0.2534
| 0.0129
| 0.2663
| 1,096.4489
| 0.112735
| -416.713879
| -416.706165
| -416.70522
| -416.74635
| 29.099
|
ON=C1C2CC1C2C#N
|
N#CC1C2CC1C2=NO
| false
|
CCC1C2CC1C2CC
|
N=C1C2CC1C2
| 122.127
| 29.9215
| 0.60608
| 3
| 1
|
117,415
| 3.64088
| 0.70307
| 0.65462
| 3.5283
| 80.38
| -0.2437
| 0.0371
| 0.2808
| 1,775.7344
| 0.157379
| -419.211339
| -419.200637
| -419.199693
| -419.249253
| 37.267
|
CCNC(=O)NCC#C
|
C#CCNC(=O)NCC
| false
|
CCCCC(C)CCC
| 126.159
| 35.9084
| -0.0613
| 1
| 2
|
|
130,496
| 4.2415
| 1.69505
| 1.21106
| 0.6199
| 64.28
| -0.2696
| -0.1239
| 0.1456
| 886.7179
| 0.068273
| -447.66347
| -447.657856
| -447.656912
| -447.693562
| 21.526
|
O1N=C2C=NN=CC2=N1
|
c1nncc2nonc12
| false
|
C1CCC2CCCC2C1
|
c1nncc2nonc12
| 122.087
| 27.394
| 0.0128
| 5
| 0
|
112,145
| 3.28326
| 1.13249
| 0.87342
| 3.0598
| 67.86
| -0.2629
| -0.074
| 0.1888
| 1,259.844
| 0.123923
| -475.04592
| -475.037521
| -475.036577
| -475.079886
| 30.579
|
OCC1CC(=O)C(=N)O1
|
N=C1OC(CO)CC1=O
| false
|
CCC1CC(C)C(C)C1
|
N=C1OCCC1=O
| 129.115
| 29.3095
| -0.68603
| 4
| 2
|
81,749
| 3.09061
| 1.25044
| 1.05628
| 3.5597
| 81.69
| -0.2506
| 0.0122
| 0.2628
| 1,191.5114
| 0.159311
| -382.050299
| -382.041411
| -382.040467
| -382.083585
| 33.519
|
CC1C2NC2(C#N)C1C
|
CC1C(C)C2(C#N)NC12
| false
|
CCC12CC1C(C)C2C
|
C1CC2NC12
| 122.171
| 33.5957
| 0.50638
| 2
| 1
|
50,771
| 2.5874
| 1.36894
| 1.05623
| 3.3606
| 76.44
| -0.2399
| 0.0267
| 0.2666
| 1,180.4353
| 0.17333
| -440.310981
| -440.302586
| -440.301642
| -440.344479
| 31.585
|
O=CN1CCCOCC1
|
O=CN1CCCOCC1
| true
|
CCC1CCCCCC1
|
C1CNCCOC1
| 129.159
| 33.073
| -0.1349
| 2
| 0
|
104,928
| 2.20126
| 1.32087
| 1.00273
| 3.0663
| 87.71
| -0.2429
| -0.0155
| 0.2274
| 1,321.0849
| 0.202833
| -388.303862
| -388.293224
| -388.29228
| -388.339025
| 39.556
|
CCC1(CC1(C)C)C=O
|
CCC1(C=O)CC1(C)C
| false
|
CCC1(CC)CC1(C)C
|
C1CC1
| 126.199
| 37.186
| 2.0116
| 1
| 0
|
91,199
| 2.46489
| 1.85069
| 1.46062
| 1.6406
| 70.96
| -0.2489
| 0.0131
| 0.262
| 953.2757
| 0.150106
| -439.080017
| -439.072561
| -439.071617
| -439.11208
| 29.294
|
OC1CC2N=COCC12
|
OC1CC2N=COCC12
| true
|
CC1CC2CCCCC12
|
C1=NC2CCC2CO1
| 127.143
| 32.3458
| -0.2057
| 3
| 1
|
4,830
| 4.56009
| 1.31306
| 1.09297
| 1.3875
| 76.38
| -0.177
| 0.0544
| 0.2315
| 1,120.3562
| 0.155196
| -344.025028
| -344.016516
| -344.015571
| -344.05836
| 31.278
|
CCC1=CC=C(N)N1
|
CCc1ccc(N)[nH]1
| false
|
CCC1CCC(C)C1
|
c1cc[nH]c1
| 110.16
| 34.5831
| 1.1593
| 1
| 2
|
101,483
| 2.61166
| 1.10336
| 0.95063
| 1.0825
| 88.89
| -0.2485
| 0.0794
| 0.328
| 1,416.8623
| 0.229381
| -389.504771
| -389.494573
| -389.493629
| -389.540766
| 37.778
|
COC(C)C1CCCC1
|
COC(C)C1CCCC1
| true
|
CCC(C)C1CCCC1
|
C1CCCC1
| 128.215
| 38.429
| 2.2115
| 1
| 0
|
94,073
| 4.22557
| 0.91965
| 0.79393
| 3.7641
| 79.38
| -0.2753
| 0.039
| 0.3143
| 1,411.3256
| 0.172818
| -403.18947
| -403.180806
| -403.179861
| -403.222655
| 33.329
|
OC1CCC(CC1)C#N
|
N#CC1CCC(O)CC1
| false
|
CCC1CCC(C)CC1
|
C1CCCCC1
| 125.171
| 33.5778
| 1.06108
| 2
| 1
|
58,095
| 2.28162
| 1.40399
| 1.10912
| 4.7253
| 70.59
| -0.2515
| 0.0072
| 0.2587
| 1,176.4949
| 0.169601
| -477.464906
| -477.454996
| -477.454052
| -477.499155
| 37.462
|
CC(O)C(C)([NH3+])C([O-])=O
|
CC(O)C(C)([NH3+])C(=O)[O-]
| false
|
CC(C)C(C)(C)C(C)C
| 133.147
| 27.9809
| -2.8823
| 3
| 2
|
|
4,585
| 5.89934
| 1.57942
| 1.24874
| 2.4226
| 69.41
| -0.1938
| -0.0258
| 0.168
| 915.2445
| 0.110392
| -374.963639
| -374.956673
| -374.955729
| -374.994417
| 26.866
|
NC1=CN=C(N)N=C1
|
Nc1cnc(N)nc1
| false
|
CC1CCC(C)CC1
|
c1cncnc1
| 110.12
| 30.8568
| -0.359
| 4
| 2
|
4,359
| 4.17317
| 1.83212
| 1.28323
| 1.1739
| 66.24
| -0.2563
| -0.0246
| 0.2317
| 899.3134
| 0.109262
| -378.800302
| -378.793489
| -378.792545
| -378.831578
| 25.189
|
CC1=NC=NC(O)=C1
|
Cc1cc(O)ncn1
| false
|
CC1CCCC(C)C1
|
c1cncnc1
| 110.116
| 28.4338
| 0.49062
| 3
| 1
|
59,551
| 2.53896
| 1.32776
| 1.03895
| 1.4494
| 78.26
| -0.2405
| 0.068
| 0.3085
| 1,231.1407
| 0.180996
| -424.193836
| -424.184377
| -424.183433
| -424.227773
| 36.451
|
CC(O)C1CC2CC12O
|
CC(O)C1CC2CC21O
| false
|
CC(C)C1CC2CC21C
|
C1CC2CC12
| 128.171
| 32.8446
| 0.1381
| 2
| 2
|
127,424
| 2.3256
| 1.57661
| 0.96006
| 1.5619
| 84.45
| -0.1979
| 0.0361
| 0.234
| 1,257.8878
| 0.170213
| -399.361466
| -399.350876
| -399.349932
| -399.397769
| 36.602
|
CN1N=C(C)C(N)=C1C
|
Cc1nn(C)c(C)c1N
| false
|
CC1CC(C)C(C)C1C
|
c1cn[nH]c1
| 125.175
| 37.0944
| 0.61914
| 3
| 1
|
126,537
| 3.27168
| 0.99781
| 0.81097
| 1.8538
| 78.11
| -0.2142
| 0.0312
| 0.2454
| 1,437.3548
| 0.160254
| -419.240269
| -419.231065
| -419.23012
| -419.274907
| 33.776
|
CCCC1=CNN=C1O
|
CCCc1c[nH]nc1O
| false
|
CCCC1CCCC1C
|
c1cn[nH]c1
| 126.159
| 34.2475
| 1.0678
| 2
| 2
|
108,739
| 3.14454
| 1.21044
| 0.93457
| 1.9768
| 73.89
| -0.2652
| -0.0871
| 0.1781
| 1,229.5584
| 0.124728
| -437.976162
| -437.967766
| -437.966822
| -438.009712
| 30.555
|
CCC1=CC(=O)NC1=O
|
CCC1=CC(=O)NC1=O
| true
|
CCC1CC(C)CC1C
|
O=C1C=CC(=O)N1
| 125.127
| 31.5237
| -0.0208
| 2
| 1
|
107,980
| 2.69977
| 1.43907
| 1.38845
| 1.5111
| 79.85
| -0.239
| 0.0887
| 0.3277
| 1,083.5193
| 0.169762
| -403.052455
| -403.043804
| -403.04286
| -403.0856
| 32.953
|
COC12CN3C1CC23C
|
COC12CN3C1CC32C
| false
|
CCC12CC3C1CC32C
|
C1C2C3CN2C13
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
14,039
| 4.42387
| 1.57378
| 1.4567
| 0.1406
| 80.51
| -0.2301
| 0.0294
| 0.2595
| 959.5289
| 0.179129
| -311.87388
| -311.866606
| -311.865662
| -311.905406
| 28.81
|
C1CC2(C1)CCC=C2
|
C1=CC2(CC1)CCC2
| false
|
C1CCC2(C1)CCC2
|
C1=CC2(CC1)CCC2
| 108.184
| 34.658
| 2.5067
| 0
| 0
|
66,098
| 2.55299
| 1.49509
| 1.31892
| 3.4467
| 78.4
| -0.2545
| 0.0373
| 0.2919
| 1,061.9733
| 0.161164
| -382.081332
| -382.07315
| -382.072206
| -382.113755
| 31.938
|
CC1(CCC2NC12)C#N
|
CC1(C#N)CCC2NC21
| false
|
CCC1(C)CCC2CC21
|
C1CC2NC2C1
| 122.171
| 33.6657
| 0.65048
| 2
| 1
|
8,864
| 2.61983
| 1.67787
| 1.09292
| 4.6318
| 67.45
| -0.2478
| -0.0804
| 0.1673
| 1,071.2862
| 0.128413
| -379.929336
| -379.920024
| -379.91908
| -379.964275
| 31.592
|
CNC(C)C(=O)C#N
|
CNC(C)C(=O)C#N
| true
|
CCC(C)C(C)CC
| 112.132
| 29.1417
| -0.31302
| 3
| 1
|
|
104,751
| 2.23937
| 1.30036
| 0.96177
| 6.1254
| 76.72
| -0.2656
| 0.0195
| 0.285
| 1,268.4729
| 0.158193
| -419.192851
| -419.182911
| -419.181967
| -419.227926
| 35.587
|
CCC1(CO)NC1C#N
|
CCC1(CO)NC1C#N
| true
|
CCC1CC1(CC)CC
|
C1CN1
| 126.159
| 32.6445
| -0.37712
| 3
| 2
|
37,740
| 3.44152
| 1.94295
| 1.50937
| 0.8175
| 70.26
| -0.2316
| 0.0776
| 0.3092
| 869.9264
| 0.137923
| -421.723429
| -421.717327
| -421.716383
| -421.753535
| 26.063
|
C1CC23OC4C2C(O1)C34
|
C1CC23OC4C2C(O1)C43
| false
|
C1CC2C3C4CC3(C1)C24
|
C1CC23OC4C2C(O1)C43
| 124.139
| 28.941
| 0.1725
| 2
| 0
|
41,028
| 3.29071
| 1.78778
| 1.51419
| 1.4992
| 83.84
| -0.2019
| 0.0624
| 0.2642
| 947.1157
| 0.172913
| -365.858169
| -365.851424
| -365.85048
| -365.88876
| 29.107
|
C1CC23C4CC2(C4)CN13
|
C1CC23C4CC2(C4)CN13
| true
|
C1CC23C1CC21CC3C1
|
C1CC23C4CC2(C4)CN13
| 121.183
| 34.078
| 0.8545
| 1
| 0
|
47,746
| 2.53157
| 1.77259
| 1.18053
| 3.8987
| 72.58
| -0.2288
| 0.0119
| 0.2407
| 1,050.4728
| 0.149744
| -439.103207
| -439.095488
| -439.094544
| -439.135513
| 30.047
|
O=C1OCCNC11CC1
|
O=C1OCCNC12CC2
| false
|
CC1CCCCC12CC2
|
O=C1OCCNC12CC2
| 127.143
| 30.9267
| -0.3346
| 3
| 1
|
72,950
| 2.6508
| 1.50752
| 1.20838
| 1.3737
| 75.43
| -0.2266
| 0.0362
| 0.2628
| 1,066.2515
| 0.132721
| -421.737121
| -421.728189
| -421.727245
| -421.77009
| 34.116
|
CC1(C#C)C2OCC12O
|
C#CC1(C)C2OCC21O
| false
|
CCC1(C)C2CCC21C
|
C1OC2CC12
| 124.139
| 31.6298
| -0.2306
| 2
| 1
|
37,549
| 4.2298
| 1.70378
| 1.46922
| 1.5373
| 69.29
| -0.2271
| 0.0053
| 0.2325
| 864.5987
| 0.113957
| -416.673248
| -416.667339
| -416.666395
| -416.703311
| 24.532
|
C1N=CN2C3C4OC3C124
|
C1=NCC23C4OC2C4N13
| false
|
C1CC2C3C4CC3C24C1
|
C1=NCC23C4OC2C4N13
| 122.127
| 30.378
| -0.7677
| 3
| 0
|
7,699
| 3.88552
| 1.86029
| 1.26096
| 6.9905
| 68.16
| -0.2073
| -0.0043
| 0.203
| 896.7107
| 0.110101
| -378.780318
| -378.773503
| -378.772559
| -378.811015
| 26.525
|
[NH2+]=C1[CH-]C(=O)C=CN1
|
[NH2+]=c1[cH-]c(=O)cc[nH]1
| false
|
CC1CCCC(C)C1
|
[NH2+]=c1[cH-]c(=O)cc[nH]1
| 110.116
| 27.7161
| -2.2464
| 1
| 2
|
90,300
| 2.87023
| 1.67786
| 1.35515
| 1.1647
| 84.52
| -0.2235
| 0.0141
| 0.2377
| 1,021.6029
| 0.173216
| -365.965077
| -365.957607
| -365.956663
| -365.996606
| 30.685
|
CC1CC2=CC3NC3C12
|
CC1CC2=CC3NC3C21
| false
|
CC1CC2CC3CC3C12
|
C1=C2CCC2C2NC12
| 121.183
| 36.0657
| 0.9228
| 1
| 1
|
26,791
| 3.69167
| 1.08789
| 0.8447
| 5.7947
| 79.52
| -0.2067
| -0.0119
| 0.1947
| 1,285.9662
| 0.112984
| -416.867826
| -416.85907
| -416.858126
| -416.901603
| 31.447
|
CC1=C(O)NC(=C1)C#N
|
Cc1cc(C#N)[nH]c1O
| false
|
CCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 122.127
| 31.9095
| 0.9004
| 2
| 2
|
63,262
| 2.04996
| 1.4731
| 1.34777
| 3.7456
| 82.39
| -0.2365
| 0.0435
| 0.2801
| 1,154.9733
| 0.191268
| -404.390784
| -404.380225
| -404.379281
| -404.425949
| 39.521
|
CC1(C)NC(=O)C1(C)C
|
CC1(C)NC(=O)C1(C)C
| true
|
CC1CC(C)(C)C1(C)C
|
O=C1CCN1
| 127.187
| 36.0027
| 0.921
| 1
| 1
|
93,236
| 2.70608
| 1.31484
| 0.93916
| 3.6171
| 79.52
| -0.2123
| 0.0303
| 0.2427
| 1,285.7172
| 0.18419
| -420.452517
| -420.443282
| -420.442338
| -420.486432
| 35.028
|
CC1CNC(=O)C(C)N1
|
CC1CNC(=O)C(C)N1
| true
|
CC1CCC(C)C(C)C1
|
O=C1CNCCN1
| 128.175
| 35.0694
| -0.5172
| 2
| 2
|
95,938
| 2.10466
| 1.56085
| 1.1963
| 3.2975
| 71.38
| -0.254
| -0.0244
| 0.2297
| 1,112.5179
| 0.157703
| -460.167868
| -460.158527
| -460.157583
| -460.202795
| 33.952
|
CC1(COCC1O)C=O
|
CC1(C=O)COCC1O
| false
|
CCC1(C)CCCC1C
|
C1CCOC1
| 130.143
| 30.9968
| -0.4173
| 3
| 1
|
38,506
| 3.63594
| 1.42213
| 1.12848
| 1.9861
| 80.8
| -0.2144
| 0.0242
| 0.2385
| 1,096.3301
| 0.162058
| -385.886308
| -385.879116
| -385.878171
| -385.917932
| 28.615
|
C1C2CC3=C(COC3)C12
|
C1OCC2=C1CC1CC21
| false
|
C1CC2CC3CC3C2C1
|
C1OCC2=C1CC1CC21
| 122.167
| 34.059
| 1.353
| 1
| 0
|
35,334
| 5.49686
| 0.8437
| 0.83645
| 2.4841
| 76.64
| -0.2587
| 0.0232
| 0.282
| 1,378.7331
| 0.14818
| -401.928606
| -401.920332
| -401.919388
| -401.962535
| 30.307
|
N#CC1CC2(COC2)C1
|
N#CC1CC2(COC2)C1
| true
|
CCC1CC2(CCC2)C1
|
C1CC2(C1)COC2
| 123.155
| 31.589
| 0.93658
| 2
| 0
|
35,361
| 3.18588
| 1.41835
| 1.21084
| 4.4295
| 69.85
| -0.2714
| -0.0194
| 0.252
| 1,025.0828
| 0.11439
| -416.788523
| -416.781396
| -416.780452
| -416.820415
| 26.926
|
N#CC1OC2=NCCC12
|
N#CC1OC2=NCCC21
| false
|
CCC1CC2CCCC12
|
C1CC2COC2=N1
| 122.127
| 30.895
| 0.32718
| 3
| 0
|
60,724
| 3.3446
| 1.09095
| 0.85168
| 2.52
| 68.62
| -0.2546
| -0.0866
| 0.168
| 1,304.5045
| 0.121173
| -475.085827
| -475.075978
| -475.075034
| -475.121981
| 33.309
|
CN(C=O)C(=O)C(C)=O
|
CC(=O)C(=O)N(C)C=O
| false
|
CCC(C)C(C)C(C)C
| 129.115
| 29.515
| -0.8098
| 3
| 0
|
|
27,195
| 3.33588
| 1.54548
| 1.07014
| 0.7601
| 83.93
| -0.1966
| -0.0022
| 0.1944
| 1,099.1067
| 0.137697
| -384.7348
| -384.727416
| -384.726472
| -384.766578
| 28.791
|
CC1=C2C=CCC2=CO1
|
Cc1occ2c1C=CC2
| false
|
CC1CCC2CCCC12
|
C1=Cc2cocc2C1
| 120.151
| 36.183
| 2.15732
| 1
| 0
|
24,288
| 4.06823
| 1.54962
| 1.22539
| 1.9271
| 74.6
| -0.192
| 0.0266
| 0.2185
| 979.776
| 0.127969
| -400.747319
| -400.740998
| -400.740053
| -400.77774
| 26.501
|
C1C2NC3=COC=C3C12
|
c1occ2c1NC1CC21
| false
|
C1CC2CC3CC3C2C1
|
c1occ2c1NC1CC21
| 121.139
| 33.4767
| 1.561
| 2
| 1
|
13,757
| 3.72975
| 1.42853
| 1.2281
| 5.2615
| 56.45
| -0.2526
| -0.0425
| 0.2101
| 964.7016
| 0.093291
| -435.74582
| -435.73769
| -435.736746
| -435.77958
| 27.817
|
NC(=O)C1OC1C=O
|
NC(=O)C1OC1C=O
| true
|
CCC1CC1C(C)C
|
C1CO1
| 115.088
| 23.9194
| -1.562
| 3
| 1
|
54,553
| 3.10007
| 1.53692
| 1.18952
| 1.9209
| 76.28
| -0.2229
| -0.0279
| 0.195
| 1,060.9858
| 0.146691
| -401.865724
| -401.857677
| -401.856732
| -401.8996
| 30.239
|
CC(=O)C12CN3C1CC23
|
CC(=O)C12CN3C1CC32
| false
|
CC(C)C12CC3C1CC32
|
C1C2C3CN2C13
| 123.155
| 32.013
| 0.0319
| 2
| 0
|
27,778
| 2.07544
| 1.84273
| 0.98215
| 4.0075
| 73.53
| -0.2277
| -0.0359
| 0.1918
| 1,140.5933
| 0.112712
| -454.034866
| -454.026551
| -454.025607
| -454.06772
| 30.711
|
CC1=CC(=O)OC(N)=N1
|
Cc1cc(=O)oc(N)n1
| false
|
CC1CC(C)CC(C)C1
|
O=c1ccnco1
| 126.115
| 31.9224
| -0.07458
| 4
| 1
|
15,881
| 2.80591
| 1.79648
| 1.25479
| 3.4402
| 67.89
| -0.2476
| -0.0286
| 0.219
| 998.0618
| 0.152819
| -384.947539
| -384.939157
| -384.938213
| -384.980561
| 30.93
|
CC1CC(=O)C1CO
|
CC1CC(=O)C1CO
| true
|
CCC1C(C)CC1C
|
O=C1CCC1
| 114.144
| 29.3638
| 0.2038
| 2
| 1
|
44,239
| 4.14849
| 1.24272
| 1.1472
| 2.4004
| 64.95
| -0.278
| -0.001
| 0.277
| 1,050.1779
| 0.112529
| -457.743394
| -457.736331
| -457.735386
| -457.775264
| 26.94
|
O=C1OC2C1CC21CO1
|
O=C1OC2C1CC21CO1
| true
|
CC1CC2C1CC21CC1
|
O=C1OC2C1CC21CO1
| 126.111
| 26.67
| -0.2993
| 3
| 0
|
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