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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
15,166
| 4.53976
| 0.91987
| 0.85715
| 0.9441
| 72.93
| -0.2381
| 0.0293
| 0.2674
| 1,360.4361
| 0.141072
| -363.786488
| -363.777577
| -363.776632
| -363.821636
| 30.869
|
OCC#CCN1CC1
|
OCC#CCN1CC1
| true
|
CCCCCC1CC1
|
C1CN1
| 111.144
| 31.3018
| -0.7023
| 2
| 1
|
10,846
| 4.91773
| 1.51547
| 1.21005
| 4.4922
| 57.63
| -0.2542
| 0.0469
| 0.3011
| 937.8883
| 0.120544
| -436.976984
| -436.969554
| -436.96861
| -437.008932
| 27.096
|
OC1CNC(=O)OC1
|
O=C1NCC(O)CO1
| false
|
CC1CCC(C)CC1
|
O=C1NCCCO1
| 117.104
| 25.3575
| -0.9129
| 3
| 2
|
113,043
| 3.19154
| 0.86343
| 0.74692
| 5.3476
| 80.23
| -0.2613
| 0.0306
| 0.2919
| 1,562.0469
| 0.170159
| -403.157218
| -403.147672
| -403.146727
| -403.192825
| 34.195
|
CCC1CC(CC#N)O1
|
CCC1CC(CC#N)O1
| true
|
CCCC1CC(CC)C1
|
C1COC1
| 125.171
| 33.799
| 1.46758
| 2
| 0
|
97,551
| 3.02958
| 0.71611
| 0.68423
| 0.9508
| 92.52
| -0.2392
| 0.0527
| 0.2919
| 1,853.6465
| 0.201375
| -388.26185
| -388.249962
| -388.249017
| -388.301006
| 41.703
|
CCC#CC(C)(C)OC
|
CCC#CC(C)(C)OC
| true
|
CCCCC(C)(C)CC
| 126.199
| 39.155
| 1.8248
| 1
| 0
|
|
123,666
| 4.10671
| 1.63484
| 1.28063
| 1.7872
| 70.61
| -0.2044
| 0.0032
| 0.2075
| 933.2475
| 0.11713
| -412.964462
| -412.958086
| -412.957142
| -412.994962
| 25.765
|
C1C2NC3=NNN=C3C12
|
C1C2Nc3n[nH]nc3C12
| false
|
C1CC2CC3CC3C2C1
|
C1C2Nc3n[nH]nc3C12
| 122.131
| 31.1514
| 0.0861
| 3
| 2
|
31,736
| 5.9937
| 0.82739
| 0.74289
| 4.3509
| 76.55
| -0.1855
| 0.0517
| 0.2372
| 1,513.5201
| 0.148816
| -435.293956
| -435.284638
| -435.283694
| -435.32857
| 33.551
|
CNC1=NC(CO)=CN1
|
CNc1nc(CO)c[nH]1
| false
|
CCC1CCC(CC)C1
|
c1c[nH]cn1
| 127.147
| 34.0572
| -0.0563
| 3
| 3
|
42,179
| 2.16867
| 1.70625
| 1.04445
| 2.7001
| 71.38
| -0.2756
| -0.1028
| 0.1728
| 1,079.427
| 0.087171
| -415.557029
| -415.54851
| -415.547566
| -415.590661
| 30.341
|
O=C(C#N)C1(CN1)C#C
|
C#CC1(C(=O)C#N)CN1
| false
|
CCC(C)C1(CC)CC1
|
C1CN1
| 120.111
| 30.1867
| -0.94572
| 3
| 1
|
4,995
| 3.34374
| 2.319
| 1.38089
| 4.0594
| 67.76
| -0.2309
| -0.0522
| 0.1787
| 846.7098
| 0.107963
| -382.608647
| -382.60182
| -382.600876
| -382.639634
| 25.511
|
CC1=CC=COC1=O
|
Cc1cccoc1=O
| false
|
CC1CCCCC1C
|
O=c1cccco1
| 110.112
| 29.715
| 0.94822
| 2
| 0
|
96,091
| 2.82402
| 1.29909
| 1.00959
| 1.5941
| 78.57
| -0.2544
| 0.078
| 0.3324
| 1,234.4894
| 0.18311
| -424.224006
| -424.21558
| -424.214636
| -424.256764
| 33.18
|
CC1CC2(CO2)CCO1
|
CC1CC2(CCO1)CO2
| false
|
CC1CCCC2(CC2)C1
|
C1CC2(CCO1)CO2
| 128.171
| 33.331
| 0.9543
| 2
| 0
|
19,806
| 3.98938
| 2.22331
| 1.86222
| 3.6525
| 64.01
| -0.2399
| -0.0067
| 0.2332
| 738.7097
| 0.120176
| -362.620539
| -362.614495
| -362.613551
| -362.65055
| 24.141
|
O=C1CC2C3CC3N12
|
O=C1CC2C3CC3N12
| true
|
CC1CC2C3CC3C12
|
O=C1CC2C3CC3N12
| 109.128
| 27.146
| -0.0106
| 1
| 0
|
58,428
| 2.63854
| 1.29218
| 1.20389
| 0.0734
| 92.5
| -0.2772
| 0.0841
| 0.3612
| 1,237.7041
| 0.229081
| -352.304064
| -352.294543
| -352.293598
| -352.337899
| 37.894
|
CC(C)C1(C)C2CC1C2
|
CC(C)C1(C)C2CC1C2
| true
|
CC(C)C1(C)C2CC1C2
|
C1C2CC1C2
| 124.227
| 39.159
| 2.6885
| 0
| 0
|
121,166
| 3.25251
| 0.87954
| 0.76201
| 2.2742
| 79.12
| -0.2246
| 0.0745
| 0.2991
| 1,534.8342
| 0.18116
| -424.182556
| -424.17298
| -424.172036
| -424.217849
| 35.047
|
OCCC1COC11CC1
|
OCCC1COC12CC2
| false
|
CCCC1CCC12CC2
|
C1CC2(CC2)O1
| 128.171
| 33.1098
| 0.5478
| 2
| 1
|
103,469
| 2.32956
| 1.49906
| 1.12337
| 1.1859
| 78.53
| -0.222
| 0.0605
| 0.2826
| 1,180.141
| 0.180347
| -424.179697
| -424.170072
| -424.169128
| -424.214034
| 36.491
|
CCC1(C)C2OCC12O
|
CCC1(C)C2OCC21O
| false
|
CCC1(C)C2CCC21C
|
C1OC2CC12
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
11,120
| 6.67614
| 1.03637
| 0.96171
| 5.8908
| 65.87
| -0.2479
| 0.0165
| 0.2645
| 1,167.7934
| 0.131156
| -379.900713
| -379.892679
| -379.891734
| -379.933511
| 28.806
|
OCC1CC(N1)C#N
|
N#CC1CC(CO)N1
| false
|
CCC1CC(CC)C1
|
C1CNC1
| 112.132
| 28.0275
| -0.76722
| 3
| 2
|
87,097
| 2.90348
| 1.15129
| 0.97023
| 4.4637
| 79.29
| -0.2859
| -0.0813
| 0.2046
| 1,260.7157
| 0.145191
| -401.96894
| -401.959231
| -401.958287
| -402.003813
| 34.806
|
CC1CC1(C)C(=O)C#N
|
CC1CC1(C)C(=O)C#N
| true
|
CCC(C)C1(C)CC1C
|
C1CC1
| 123.155
| 32.508
| 1.12518
| 2
| 0
|
27,093
| 3.09903
| 1.2432
| 0.90118
| 3.2358
| 76.06
| -0.2103
| -0.0406
| 0.1697
| 1,248.0869
| 0.135838
| -418.066913
| -418.058154
| -418.05721
| -418.101636
| 30.948
|
CC1=C(CC=O)NC=N1
|
Cc1nc[nH]c1CC=O
| false
|
CCCC1CCCC1C
|
c1c[nH]cn1
| 124.143
| 33.0927
| 0.45952
| 2
| 1
|
74,700
| 3.11335
| 1.54792
| 1.37033
| 1.6909
| 80.36
| -0.2244
| 0.0032
| 0.2275
| 1,024.2178
| 0.161068
| -385.900461
| -385.893144
| -385.892199
| -385.931823
| 29.974
|
CC1=CC2OC(C1)C=C2
|
CC1=CC2C=CC(C1)O2
| false
|
CC1CC2CCC(C1)C2
|
C1=CC2C=CC(C1)O2
| 122.167
| 36.175
| 1.66
| 1
| 0
|
103,626
| 2.16064
| 1.24072
| 1.14337
| 2.483
| 80.89
| -0.2526
| 0.0637
| 0.3163
| 1,267.8799
| 0.203929
| -425.418716
| -425.40838
| -425.407436
| -425.45323
| 39.509
|
CC1CC(O)(CO)C1C
|
CC1CC(O)(CO)C1C
| true
|
CCC1(C)CC(C)C1C
|
C1CCC1
| 130.187
| 34.9806
| 0.3857
| 2
| 2
|
113,791
| 2.99426
| 1.00085
| 0.96284
| 2.3658
| 78.31
| -0.2633
| 0.0765
| 0.3397
| 1,370.8106
| 0.179625
| -424.190657
| -424.180743
| -424.179799
| -424.226432
| 36.096
|
CCC1OC1C1(C)CO1
|
CCC1OC1C1(C)CO1
| true
|
CCC1CC1C1(C)CC1
|
C1OC1C1CO1
| 128.171
| 33.309
| 0.9527
| 2
| 0
|
91,697
| 3.65853
| 1.30545
| 1.23491
| 2.2421
| 75.33
| -0.2329
| 0.0117
| 0.2446
| 1,087.3822
| 0.160678
| -423.030127
| -423.022382
| -423.021438
| -423.062113
| 31.019
|
CC1=CC2OC1CC2O
|
CC1=CC2OC1CC2O
| true
|
CC1CC2CC1CC2C
|
C1=CC2CCC1O2
| 126.155
| 33.0418
| 0.4647
| 2
| 1
|
63,607
| 2.44303
| 1.32948
| 1.07208
| 3.2431
| 80.49
| -0.2587
| -0.0523
| 0.2064
| 1,191.826
| 0.146122
| -398.125903
| -398.116434
| -398.11549
| -398.160216
| 34.48
|
CC1(C)CN1C(=N)C#N
|
CC1(C)CN1C(=N)C#N
| true
|
CCC(C)C1CC1(C)C
|
C1CN1
| 123.159
| 34.1247
| 0.58145
| 2
| 1
|
28,304
| 5.4368
| 1.34312
| 1.07704
| 3.0657
| 65.69
| -0.1993
| 0.0066
| 0.2059
| 1,012.1633
| 0.091817
| -452.778679
| -452.772226
| -452.771282
| -452.809327
| 25.514
|
OC1=CN2C=COC2=N1
|
Oc1cn2ccoc2n1
| false
|
CC1CC2CCCC2C1
|
c1cn2ccoc2n1
| 124.099
| 29.1228
| 0.6329
| 4
| 1
|
4,944
| 4.95469
| 1.29085
| 1.11755
| 1.7676
| 76.01
| -0.1712
| 0.0529
| 0.2241
| 1,105.8239
| 0.155037
| -344.015602
| -344.007213
| -344.006269
| -344.04884
| 31.074
|
CCN1C=CC(N)=C1
|
CCn1ccc(N)c1
| false
|
CCC1CCC(C)C1
|
c1cc[nH]c1
| 110.16
| 34.5184
| 1.0902
| 2
| 1
|
109,998
| 2.06712
| 1.2826
| 0.98938
| 3.7733
| 79.37
| -0.2393
| -0.0159
| 0.2234
| 1,305.4032
| 0.180624
| -424.224413
| -424.214475
| -424.213531
| -424.259821
| 36.127
|
CCC1C(O)CC1C=O
|
CCC1C(O)CC1C=O
| true
|
CCC1CC(C)C1CC
|
C1CCC1
| 128.171
| 33.9588
| 0.5923
| 2
| 1
|
56,884
| 3.01603
| 1.05068
| 0.9049
| 1.403
| 81.02
| -0.2268
| 0.0437
| 0.2705
| 1,346.3311
| 0.168967
| -403.082445
| -403.072782
| -403.071838
| -403.11698
| 36.166
|
CC(C#C)N1CC(O)C1
|
C#CC(C)N1CC(O)C1
| false
|
CCC(C)C1CC(C)C1
|
C1CNC1
| 125.171
| 35.8748
| -0.3154
| 2
| 1
|
23,581
| 2.83997
| 1.55075
| 1.21584
| 0.9616
| 68.64
| -0.2406
| -0.0058
| 0.2347
| 1,007.2238
| 0.112722
| -453.829153
| -453.821738
| -453.820794
| -453.861038
| 28.751
|
ON=C1C2C3C(O)C1N23
|
ON=C1C2C(O)C3C1N23
| false
|
CCC1C2C(C)C3C1C23
|
N=C1C2CC3C1N23
| 126.115
| 28.4313
| -1.3739
| 4
| 2
|
15,185
| 8.3102
| 0.67935
| 0.65905
| 0.7696
| 80.38
| -0.2475
| 0.0922
| 0.3396
| 1,789.6618
| 0.199038
| -350.188449
| -350.178749
| -350.177805
| -350.223968
| 34.257
|
CCCOCC1CC1
|
CCCOCC1CC1
| true
|
CCCCCC1CC1
|
C1CC1
| 114.188
| 33.834
| 1.823
| 1
| 0
|
106,373
| 3.59838
| 1.13857
| 1.08019
| 1.5162
| 85.12
| -0.2399
| 0.0882
| 0.3281
| 1,275.2133
| 0.206252
| -388.289632
| -388.280729
| -388.279785
| -388.322849
| 35.211
|
CCC12CC(O1)C(C)C2
|
CCC12CC(C)C(C1)O2
| false
|
CCC12CC(C)C(C1)C2
|
C1CC2CC1O2
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
46,673
| 2.9054
| 1.82583
| 1.37479
| 2.4912
| 65.66
| -0.2493
| -0.0439
| 0.2055
| 913.7504
| 0.11233
| -457.662544
| -457.655871
| -457.654926
| -457.693615
| 26.443
|
O=C1COC2C3CC12O3
|
O=C1COC2C3CC12O3
| true
|
CC1CCC2C3CC12C3
|
O=C1COC2C3CC12O3
| 126.111
| 26.968
| -0.5044
| 3
| 0
|
95,878
| 2.5457
| 1.2684
| 1.0851
| 2.747
| 78.73
| -0.2368
| -0.0246
| 0.2121
| 1,227.3518
| 0.182469
| -424.24885
| -424.239947
| -424.239003
| -424.282407
| 33.789
|
CC1CCOC(C1)C=O
|
CC1CCOC(C=O)C1
| false
|
CCC1CCCC(C)C1
|
C1CCOCC1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
19,335
| 5.08703
| 1.68771
| 1.5138
| 3.5351
| 66.76
| -0.2346
| 0.0027
| 0.2372
| 828.2
| 0.108299
| -341.508719
| -341.502435
| -341.501491
| -341.538978
| 24.809
|
N#CC12NC1C1CC21
|
N#CC12NC1C1CC12
| false
|
CCC12CC1C1CC12
|
C1C2C1C1NC21
| 106.128
| 26.8647
| -0.12972
| 2
| 1
|
83,411
| 2.59971
| 1.38555
| 1.1262
| 14.4849
| 74.14
| -0.1651
| -0.0331
| 0.1319
| 1,127.5849
| 0.148283
| -439.010501
| -439.001786
| -439.000842
| -439.044185
| 32.142
|
[NH3+]C1C2CCC12C([O-])=O
|
[NH3+]C1C2CCC12C(=O)[O-]
| false
|
CC(C)C12CCC1C2C
|
C1CC2CC12
| 127.143
| 26.8401
| -2.2432
| 2
| 1
|
10,052
| 3.34271
| 1.248
| 0.9754
| 2.6576
| 74.24
| -0.2489
| -0.0236
| 0.2254
| 1,207.7251
| 0.150112
| -347.785125
| -347.77548
| -347.774535
| -347.820256
| 33.566
|
CCC(CC#C)C=O
|
C#CCC(C=O)CC
| false
|
CCCC(CC)CC
| 110.156
| 33.295
| 1.2348
| 1
| 0
|
|
70,267
| 3.74832
| 1.07874
| 0.95246
| 1.352
| 81.3
| -0.2516
| 0.0533
| 0.3049
| 1,260.0329
| 0.159
| -385.854898
| -385.846439
| -385.845494
| -385.88753
| 33.736
|
OC12CC1CC(C2)C#C
|
C#CC1CC2CC2(O)C1
| false
|
CCC1CC2CC2(C)C1
|
C1CC2CC2C1
| 122.167
| 34.6138
| 0.7806
| 1
| 1
|
34,168
| 3.89106
| 1.62652
| 1.41888
| 4.9317
| 72.32
| -0.25
| 0.0003
| 0.2503
| 900.3226
| 0.114705
| -379.589763
| -379.583557
| -379.582613
| -379.620254
| 25.29
|
N#CC12CC3C4C(C14)N23
|
N#CC12CC3C4C(C41)N32
| false
|
CCC12CC3C4C(C31)C42
|
C1C2C3C4C1N2C34
| 118.139
| 29.356
| -0.03512
| 2
| 0
|
97,911
| 6.27556
| 0.52286
| 0.49937
| 2.2201
| 75.56
| -0.254
| -0.0476
| 0.2064
| 2,099.8327
| 0.132384
| -458.928618
| -458.918235
| -458.917291
| -458.966366
| 35.122
|
OCC#CCC(O)C=O
|
O=CC(O)CC#CCO
| false
|
CCCCCC(C)CC
| 128.127
| 31.5496
| -1.068
| 3
| 2
|
|
1,597
| 3.98481
| 2.34624
| 1.57705
| 4.0183
| 52.23
| -0.2601
| 0.0068
| 0.2669
| 735.0894
| 0.088374
| -360.505528
| -360.498134
| -360.49719
| -360.53703
| 26.775
|
NC(=O)C(O)C#C
|
C#CC(O)C(N)=O
| false
|
CCC(C)C(C)C
| 99.089
| 24.0342
| -1.5342
| 2
| 2
|
|
56,204
| 3.70554
| 0.86099
| 0.81464
| 3.2054
| 75.81
| -0.2332
| 0.0344
| 0.2676
| 1,476.5355
| 0.170441
| -440.300656
| -440.291118
| -440.290174
| -440.336657
| 34.69
|
NC(=O)COC1CCC1
|
NC(=O)COC1CCC1
| true
|
CC(C)CCC1CCC1
|
C1CCC1
| 129.159
| 32.7854
| 0.0408
| 2
| 1
|
47,634
| 2.49417
| 1.63874
| 1.03848
| 7.5466
| 75.48
| -0.2228
| -0.0674
| 0.1554
| 1,097.7751
| 0.125941
| -437.920617
| -437.912603
| -437.911659
| -437.954017
| 29.606
|
O=C1CCNC=CC1=O
|
O=C1C=CNCCC1=O
| false
|
CC1CCCCCC1C
|
O=C1C=CNCCC1=O
| 125.127
| 31.7737
| -0.3684
| 3
| 1
|
37,238
| 4.01767
| 1.36945
| 1.21139
| 3.6589
| 74.79
| -0.2146
| 0.0612
| 0.2758
| 1,042.2915
| 0.148405
| -401.825226
| -401.818125
| -401.817181
| -401.856702
| 28.641
|
C1OCC11C2C3NC3C12
|
C1OCC12C1C3NC3C12
| false
|
C1CC2(C1)C1C3CC3C12
|
C1OCC12C1C3NC3C12
| 123.155
| 30.9437
| -0.397
| 2
| 1
|
7,010
| 2.33139
| 1.9393
| 1.51481
| 1.5935
| 77.97
| -0.2376
| 0.0784
| 0.316
| 1,014.3336
| 0.197911
| -350.208161
| -350.198623
| -350.197678
| -350.24167
| 35.918
|
CC1OC(C)C1(C)C
|
CC1OC(C)C1(C)C
| true
|
CC1CC(C)C1(C)C
|
C1COC1
| 114.188
| 33.79
| 1.8198
| 1
| 0
|
41,853
| 2.39772
| 2.04667
| 1.6271
| 1.8597
| 74.59
| -0.2412
| 0.0164
| 0.2576
| 921.8641
| 0.163007
| -423.042876
| -423.036046
| -423.035102
| -423.07375
| 28.426
|
C1CC2OC(CC=C2)O1
|
C1=CC2CCOC(C1)O2
| false
|
C1CC2CCCC(C1)C2
|
C1=CC2CCOC(C1)O2
| 126.155
| 32.987
| 1.0779
| 2
| 0
|
33,787
| 3.5425
| 1.41503
| 1.20876
| 0.5299
| 77.89
| -0.2182
| 0.0357
| 0.2539
| 1,055.3253
| 0.148487
| -401.866789
| -401.859202
| -401.858258
| -401.898502
| 30.578
|
C#CC12CN(C1)CCO2
|
C#CC12CN(CCO1)C2
| false
|
CCC12CCCC(C1)C2
|
C1CN2CC(C2)O1
| 123.155
| 33.956
| -0.2958
| 2
| 0
|
75,804
| 3.22475
| 1.241
| 1.04597
| 1.8672
| 73.31
| -0.2483
| 0.0295
| 0.2778
| 1,165.2915
| 0.146969
| -439.083821
| -439.075056
| -439.074112
| -439.118023
| 31.266
|
CN1C(=O)CC11COC1
|
CN1C(=O)CC12COC2
| false
|
CC1CC2(CCC2)C1C
|
O=C1CC2(COC2)N1
| 127.143
| 30.937
| -0.3825
| 2
| 0
|
22,467
| 3.38182
| 0.73454
| 0.61563
| 2.7484
| 77.82
| -0.2501
| -0.0413
| 0.2088
| 1,697.9085
| 0.119875
| -437.816552
| -437.806575
| -437.805631
| -437.852866
| 34.452
|
ON=C(CCC=O)C#C
|
C#CC(CCC=O)=NO
| false
|
CCCCC(CC)CC
| 125.127
| 33.3525
| 0.4289
| 3
| 1
|
|
93,225
| 2.68427
| 1.31124
| 0.93003
| 2.8107
| 76.69
| -0.2576
| 0.0173
| 0.2749
| 1,262.7512
| 0.171615
| -440.305117
| -440.296133
| -440.295188
| -440.338743
| 34.126
|
CC1CC(O)COC1=N
|
CC1CC(O)COC1=N
| true
|
CC1CCC(C)C(C)C1
|
N=C1CCCCO1
| 129.159
| 33.4665
| 0.38097
| 3
| 2
|
22,766
| 1.8541
| 1.63675
| 1.05437
| 3.9894
| 69.69
| -0.2755
| -0.03
| 0.2455
| 1,149.4993
| 0.110436
| -453.886208
| -453.877301
| -453.876357
| -453.920367
| 31.518
|
CC1OC(C#N)C1=NO
|
CC1OC(C#N)C1=NO
| true
|
CCC1CC(C)C1CC
|
N=C1COC1
| 126.115
| 29.1695
| 0.12748
| 4
| 1
|
48,120
| 3.28605
| 1.26013
| 1.03739
| 1.0398
| 62.98
| -0.2549
| -0.1095
| 0.1454
| 1,104.6824
| 0.100077
| -473.84173
| -473.833674
| -473.83273
| -473.875744
| 27.548
|
O=CC(=O)C1CN=CO1
|
O=CC(=O)C1CN=CO1
| true
|
CCC(C)C1CCCC1
|
C1=NCCO1
| 127.099
| 29.303
| -0.8185
| 4
| 0
|
19,340
| 5.44231
| 1.70947
| 1.53499
| 3.954
| 55.64
| -0.2821
| -0.0264
| 0.2557
| 775.4534
| 0.070907
| -397.300813
| -397.294823
| -397.293879
| -397.330946
| 22.625
|
N#CC12OC1C1OC21
|
N#CC12OC1C1OC12
| false
|
CCC12CC1C1CC12
|
O1C2C1C1OC21
| 109.084
| 21.878
| -0.57142
| 3
| 0
|
38,234
| 3.19401
| 2.08919
| 1.74563
| 0.6757
| 71.99
| -0.228
| 0.0354
| 0.2633
| 818.543
| 0.136804
| -421.658773
| -421.652687
| -421.651743
| -421.688654
| 26.851
|
C1C2OC11COC3C2C13
|
C1OC2C3C4CC1(O4)C23
| false
|
C1CC23CC(C2)C2C1C23
|
C1OC2C3C4CC1(O4)C23
| 124.139
| 28.941
| 0.1725
| 2
| 0
|
43,161
| 2.83196
| 1.5416
| 1.25629
| 4.2779
| 66.38
| -0.2535
| -0.0469
| 0.2066
| 982.8814
| 0.101586
| -436.673503
| -436.666405
| -436.665461
| -436.705269
| 26.695
|
O=C1C2COC1C2C#N
|
N#CC1C2COC1C2=O
| false
|
CCC1C2CCC1C2C
|
O=C1C2COC1C2
| 123.111
| 27.34
| -0.27612
| 3
| 0
|
54,413
| 2.41743
| 1.47567
| 1.15788
| 2.6651
| 84.59
| -0.2338
| -0.0102
| 0.2236
| 1,172.2307
| 0.180982
| -387.099546
| -387.090148
| -387.089204
| -387.133608
| 35.47
|
CC(=O)C12CC1(C)CC2
|
CC(=O)C12CCC1(C)C2
| false
|
CC(C)C12CCC1(C)C2
|
C1CC2CC12
| 124.183
| 35.072
| 1.7656
| 1
| 0
|
1,484
| 3.11831
| 1.99408
| 1.42419
| 3.6266
| 65.37
| -0.2483
| 0.0344
| 0.2828
| 915.0703
| 0.158888
| -327.016183
| -327.007455
| -327.006511
| -327.050161
| 30.371
|
CCC(C)NC=O
|
CCC(C)NC=O
| true
|
CCCC(C)CC
| 101.149
| 28.9527
| 0.5309
| 1
| 1
|
|
62,145
| 5.14447
| 0.67269
| 0.62314
| 4.2995
| 71.06
| -0.2723
| 0.0065
| 0.2789
| 1,686.6679
| 0.134948
| -455.170689
| -455.160989
| -455.160045
| -455.206269
| 33.625
|
NC(COC=O)CC#N
|
N#CCC(N)COC=O
| false
|
CCCCC(C)CCC
| 128.131
| 30.2214
| -0.59962
| 4
| 1
|
|
116,593
| 4.0739
| 0.9334
| 0.79692
| 3.1266
| 69.58
| -0.2776
| -0.0125
| 0.2652
| 1,414.4372
| 0.124025
| -475.082792
| -475.074312
| -475.073368
| -475.11742
| 29.667
|
CCN=C1COC(=O)O1
|
CCN=C1COC(=O)O1
| true
|
CCCC1CCC(C)C1
|
N=C1COC(=O)O1
| 129.115
| 30.409
| 0.5716
| 4
| 0
|
122,918
| 3.34168
| 0.66871
| 0.63484
| 1.3591
| 83.27
| -0.2483
| 0.041
| 0.2893
| 1,869.9377
| 0.177975
| -424.165755
| -424.154592
| -424.153647
| -424.203749
| 38.69
|
COCCOC(C)C#C
|
C#CC(C)OCCOC
| false
|
CCCCCC(C)CC
| 128.171
| 36.123
| 0.6711
| 2
| 0
|
|
47,813
| 2.10819
| 1.96224
| 1.15901
| 4.4246
| 72.15
| -0.2324
| -0.0298
| 0.2026
| 1,058.7623
| 0.149087
| -439.062743
| -439.054944
| -439.054
| -439.095437
| 29.86
|
O=C1COCCC2NC12
|
O=C1COCCC2NC12
| true
|
CC1CCCCC2CC12
|
O=C1COCCC2NC12
| 127.143
| 31.1547
| -0.6838
| 3
| 1
|
125,505
| 3.52964
| 1.19399
| 0.89798
| 5.0844
| 75.31
| -0.2344
| -0.0481
| 0.1862
| 1,230.6313
| 0.113237
| -450.156351
| -450.147982
| -450.147037
| -450.18943
| 30.224
|
CC1=NN(C=O)N=C1N
|
Cc1nn(C=O)nc1N
| false
|
CCC1CC(C)C(C)C1
|
c1cn[nH]n1
| 126.119
| 31.3199
| -0.79298
| 5
| 1
|
15,304
| 4.37131
| 1.09113
| 0.94369
| 3.8931
| 67.09
| -0.2607
| -0.0358
| 0.2249
| 1,172.0668
| 0.117695
| -362.672785
| -362.664692
| -362.663747
| -362.70648
| 28.037
|
O=CCC1CC1C#N
|
N#CC1CC1CC=O
| false
|
CCCC1CC1CC
|
C1CC1
| 109.128
| 27.891
| 0.73508
| 2
| 0
|
87,656
| 2.91056
| 1.24652
| 1.06754
| 5.5963
| 65.87
| -0.2521
| 0.0031
| 0.2552
| 1,141.0891
| 0.123182
| -475.008557
| -474.999995
| -474.999051
| -475.041774
| 32.002
|
NC1C(=O)OC11CC1O
|
NC1C(=O)OC12CC2O
| false
|
CC1CC2(CC2C)C1C
|
O=C1CC2(CC2)O1
| 129.115
| 27.4222
| -1.6261
| 4
| 2
|
79,721
| 2.48616
| 1.84872
| 1.46686
| 3.7747
| 71.07
| -0.2336
| -0.0192
| 0.2143
| 949.4122
| 0.134989
| -421.779846
| -421.772258
| -421.771314
| -421.81182
| 29.395
|
CC1C2C3OC3C2C1=O
|
CC1C(=O)C2C3OC3C12
| false
|
CC1C(C)C2C3CC3C12
|
O=C1CC2C3OC3C12
| 124.139
| 29.812
| 0.2186
| 2
| 0
|
58,248
| 2.66971
| 0.96599
| 0.90448
| 0.8903
| 82.21
| -0.257
| 0.0646
| 0.3216
| 1,474.4865
| 0.202596
| -425.412466
| -425.40147
| -425.400526
| -425.448936
| 39.993
|
CC(C)C(O)C1OC1C
|
CC(C)C(O)C1OC1C
| true
|
CC(C)C(C)C1CC1C
|
C1CO1
| 130.187
| 35.1798
| 0.7906
| 2
| 1
|
86,685
| 2.57405
| 1.34354
| 0.9841
| 4.2579
| 75.35
| -0.228
| 0.0239
| 0.2519
| 1,202.1089
| 0.146465
| -439.070147
| -439.06122
| -439.060276
| -439.10457
| 32.561
|
OC1CN(C=O)C11CC1
|
O=CN1CC(O)C12CC2
| false
|
CCC1CC(C)C12CC2
|
C1CC2(CC2)N1
| 127.143
| 30.7418
| -0.6481
| 2
| 1
|
83,224
| 2.46648
| 1.5751
| 1.36651
| 0.9412
| 76.8
| -0.2324
| 0.0711
| 0.3036
| 1,068.0548
| 0.181982
| -424.210677
| -424.201632
| -424.200688
| -424.243878
| 35.119
|
CC1(C)COC2C(O)C12
|
CC1(C)COC2C(O)C21
| false
|
CC1C2CCC(C)(C)C12
|
C1CC2CC2O1
| 128.171
| 33.0178
| 0.4021
| 2
| 1
|
52,055
| 2.93044
| 0.88949
| 0.73822
| 4.642
| 70.72
| -0.2634
| -0.0345
| 0.2289
| 1,476.5776
| 0.121501
| -437.878673
| -437.869414
| -437.86847
| -437.914344
| 31.714
|
O=CCCC1(CO1)C#N
|
N#CC1(CCC=O)CO1
| false
|
CCCCC1(CC)CC1
|
C1CO1
| 125.127
| 29.594
| 0.25808
| 3
| 0
|
102,195
| 2.15096
| 1.18767
| 0.86591
| 4.2972
| 75.58
| -0.2496
| 0.0268
| 0.2764
| 1,346.7048
| 0.158943
| -419.180346
| -419.170607
| -419.169663
| -419.21567
| 34.589
|
OCC(CC#N)C1CN1
|
N#CCC(CO)C1CN1
| false
|
CCCC(CC)C1CC1
|
C1CN1
| 126.159
| 32.5965
| -0.51962
| 3
| 2
|
53,658
| 3.7638
| 0.68504
| 0.59711
| 3.1596
| 84.78
| -0.2307
| -0.0204
| 0.2102
| 1,845.0517
| 0.167368
| -403.122166
| -403.110925
| -403.109981
| -403.161289
| 37.845
|
CC#CCNC(C)C=O
|
CC#CCNC(C)C=O
| true
|
CCCCCC(C)CC
| 125.171
| 36.9787
| 0.1867
| 2
| 1
|
|
2,549
| 2.29738
| 2.13674
| 1.22052
| 1.3442
| 71.01
| -0.2612
| 0.0795
| 0.3407
| 1,050.7496
| 0.193227
| -312.12476
| -312.115218
| -312.114274
| -312.159031
| 33.705
|
CCC(CC)CO
|
CCC(CC)CO
| true
|
CCC(CC)CC
| 102.177
| 31.1578
| 1.4149
| 1
| 1
|
|
54,478
| 3.32696
| 1.4002
| 1.12428
| 1.8154
| 73.62
| -0.2463
| -0.027
| 0.2193
| 1,091.104
| 0.134601
| -421.838144
| -421.829995
| -421.829051
| -421.871106
| 30.654
|
CC(=O)C12CC=CC1O2
|
CC(=O)C12CC=CC1O2
| true
|
CC(C)C12CCCC1C2
|
C1=CC2OC2C1
| 124.139
| 32.042
| 0.6729
| 2
| 0
|
52,150
| 3.50883
| 1.10765
| 0.99611
| 3.8776
| 72.37
| -0.2329
| 0.0234
| 0.2563
| 1,213.3489
| 0.14787
| -439.030832
| -439.022574
| -439.02163
| -439.064808
| 30.499
|
O=CNCC1C2CC1O2
|
O=CNCC1C2CC1O2
| true
|
CCCCC1C2CC1C2
|
C1C2CC1O2
| 127.143
| 30.8347
| -0.4803
| 2
| 1
|
55,590
| 2.54694
| 1.20305
| 0.82127
| 4.8061
| 71.09
| -0.2417
| -0.0341
| 0.2076
| 1,327.1668
| 0.123294
| -471.269752
| -471.260257
| -471.259313
| -471.305506
| 32.657
|
CC(=O)NC(=N)NC=O
|
CC(=O)NC(=N)NC=O
| true
|
CCCC(C)CC(C)C
| 129.119
| 30.7431
| -1.19673
| 3
| 3
|
|
124,039
| 3.78499
| 1.64664
| 1.16892
| 3.5723
| 71.75
| -0.2118
| -0.0488
| 0.163
| 967.5728
| 0.103348
| -436.673937
| -436.667564
| -436.66662
| -436.704776
| 24.862
|
C1OC2=C(ON=C2)C=C1
|
C1=Cc2oncc2OC1
| false
|
C1CCC2CCCC2C1
|
C1=Cc2oncc2OC1
| 123.111
| 31.032
| 1.0802
| 3
| 0
|
87,596
| 3.46352
| 1.3077
| 1.18803
| 1.1543
| 78.2
| -0.2408
| -0.0032
| 0.2376
| 1,105.699
| 0.147997
| -401.910378
| -401.902649
| -401.901704
| -401.942431
| 30.482
|
CC1OC11C=CC2NC12
|
CC1OC12C=CC1NC12
| false
|
CC1CC12CCC1CC12
|
C1=CC2(CO2)C2NC12
| 123.155
| 33.1297
| 0.0541
| 2
| 1
|
71,016
| 3.72369
| 1.43421
| 1.29218
| 2.4222
| 74.74
| -0.2428
| 0.0663
| 0.3091
| 1,015.622
| 0.160871
| -422.95897
| -422.951871
| -422.950927
| -422.989852
| 30.189
|
OC12CC3(C1)OCC3C2
|
OC12CC3COC3(C1)C2
| false
|
CC12CC3CCC3(C1)C2
|
C1OC23CC(CC12)C3
| 126.155
| 30.9738
| 0.3002
| 2
| 1
|
2,170
| 3.83701
| 3.14546
| 1.83386
| 3.2874
| 49.46
| -0.2735
| 0.001
| 0.2745
| 656.1992
| 0.102939
| -381.632242
| -381.626073
| -381.625129
| -381.662309
| 22.573
|
OC1CCOC1=O
|
O=C1OCCC1O
| false
|
CC1CCCC1C
|
O=C1CCCO1
| 102.089
| 21.5828
| -0.7058
| 3
| 1
|
20,510
| 9.40272
| 0.99937
| 0.90849
| 4.4589
| 68.4
| -0.2636
| -0.0566
| 0.207
| 1,199.9493
| 0.083195
| -377.459763
| -377.452443
| -377.451499
| -377.494581
| 24.511
|
CC#CC1=NON=C1
|
CC#Cc1cnon1
| false
|
CCCC1CCCC1
|
c1cnon1
| 108.1
| 26.85
| 0.441
| 3
| 0
|
60,477
| 5.4653
| 0.50539
| 0.48017
| 1.4872
| 90
| -0.2506
| 0.0578
| 0.3085
| 2,319.1591
| 0.201689
| -388.260891
| -388.249375
| -388.248431
| -388.298997
| 40.649
|
CC(C)OCCCC#C
|
C#CCCCOC(C)C
| false
|
CCCCCCC(C)C
| 126.199
| 39.155
| 1.8248
| 1
| 0
|
|
9,912
| 4.50712
| 0.96283
| 0.90133
| 0.9513
| 79.34
| -0.2429
| 0.0897
| 0.3327
| 1,411.651
| 0.198057
| -350.193362
| -350.183628
| -350.182684
| -350.228248
| 35.519
|
CCCOC1(C)CC1
|
CCCOC1(C)CC1
| true
|
CCCCC1(C)CC1
|
C1CC1
| 114.188
| 33.882
| 1.9655
| 1
| 0
|
16,714
| 5.98893
| 1.39596
| 1.25185
| 0.9041
| 80.51
| -0.2164
| -0.0169
| 0.1996
| 973.3927
| 0.131169
| -309.440041
| -309.433134
| -309.432189
| -309.470854
| 27.485
|
C#CC1=CC2CC2C1
|
C#CC1=CC2CC2C1
| true
|
CCC1CC2CC2C1
|
C1=CC2CC2C1
| 104.152
| 33.13
| 1.5858
| 0
| 0
|
92,629
| 2.61928
| 1.61948
| 1.55335
| 1.2958
| 70.36
| -0.2408
| 0.0839
| 0.3247
| 980.178
| 0.160888
| -460.175337
| -460.167671
| -460.166727
| -460.207765
| 29.594
|
CC1OC2COCC2O1
|
CC1OC2COCC2O1
| true
|
CC1CC2CCCC2C1
|
C1OC2COCC2O1
| 130.143
| 30.027
| 0.1466
| 3
| 0
|
61,867
| 4.4784
| 0.65908
| 0.64076
| 4.654
| 76.67
| -0.2463
| -0.0206
| 0.2257
| 1,749.3692
| 0.167577
| -440.337401
| -440.32641
| -440.325466
| -440.375245
| 37.685
|
CC(CC=O)CC(N)=O
|
CC(CC=O)CC(N)=O
| true
|
CCCC(C)CC(C)C
| 129.159
| 33.6564
| 0.0869
| 2
| 1
|
|
34,330
| 2.82879
| 1.62575
| 1.31211
| 2.0001
| 81.92
| -0.2267
| 0.0294
| 0.2561
| 1,019.0601
| 0.147607
| -364.703516
| -364.695981
| -364.695037
| -364.735077
| 30.866
|
C#CC12CCC1C1CN21
|
C#CC12CCC1C1CN12
| false
|
CCC12CCC1C1CC12
|
C1CC2C1C1CN21
| 119.167
| 34.782
| 0.4662
| 1
| 0
|
104,868
| 2.21998
| 1.34336
| 1.07558
| 1.3641
| 86.77
| -0.233
| 0.0307
| 0.2636
| 1,269.7796
| 0.205668
| -388.301906
| -388.292038
| -388.291094
| -388.336663
| 37.197
|
CCC1(CO)CCC=C1
|
CCC1(CO)C=CCC1
| false
|
CCC1(CC)CCCC1
|
C1=CCCC1
| 126.199
| 38.1838
| 1.7251
| 1
| 1
|
40,613
| 3.58978
| 1.41053
| 1.22277
| 2.0047
| 74.9
| -0.2188
| 0.0566
| 0.2754
| 1,049.6505
| 0.147703
| -401.812973
| -401.805529
| -401.804585
| -401.845382
| 29.167
|
C1OC1C1C2C3CC3N12
|
C1OC1C1C2C3CC3N12
| true
|
C1CC1C1C2C3CC3C12
|
C1OC1C1C2C3CC3N12
| 123.155
| 31.05
| -0.1599
| 2
| 0
|
68,590
| 2.10819
| 1.92377
| 1.58019
| 2.2834
| 70.09
| -0.2419
| 0.055
| 0.2969
| 965.4008
| 0.158799
| -460.137132
| -460.128834
| -460.12789
| -460.169173
| 33.48
|
CC1(O)C2CC1(O)CO2
|
CC1(O)C2CC1(O)CO2
| true
|
CC12CCC(C1)C2(C)C
|
C1OC2CC1C2
| 130.143
| 29.9306
| -0.729
| 3
| 2
|
76,410
| 2.65625
| 1.11505
| 1.09106
| 0.8722
| 78.65
| -0.2499
| 0.0711
| 0.321
| 1,267.8284
| 0.179988
| -424.185754
| -424.175655
| -424.174711
| -424.220862
| 37.037
|
CC1C(O)C1(C)C1CO1
|
CC1C(O)C1(C)C1CO1
| true
|
CC1C(C)C1(C)C1CC1
|
C1CC1C1CO1
| 128.171
| 33.0178
| 0.4021
| 2
| 1
|
120,608
| 3.3648
| 0.78592
| 0.69965
| 2.2094
| 85.61
| -0.2537
| -0.0322
| 0.2215
| 1,702.0208
| 0.191963
| -404.35039
| -404.339776
| -404.338831
| -404.386719
| 37.707
|
CCCC1NC1(C)C=O
|
CCCC1NC1(C)C=O
| true
|
CCCC1CC1(C)CC
|
C1CN1
| 127.187
| 36.3007
| 0.7159
| 2
| 1
|
8,888
| 3.51088
| 1.27913
| 1.02843
| 3.332
| 76.6
| -0.2311
| 0.0377
| 0.2687
| 1,234.467
| 0.186965
| -366.302587
| -366.292291
| -366.291347
| -366.338589
| 35.554
|
CCN(C)C(=O)CC
|
CCC(=O)N(C)CC
| false
|
CCC(C)C(C)CC
| 115.176
| 33.602
| 0.8747
| 1
| 0
|
|
3,094
| 3.85623
| 1.9952
| 1.67357
| 2.8114
| 58.86
| -0.2413
| -0.0186
| 0.2227
| 786.4513
| 0.123474
| -345.645491
| -345.637911
| -345.636967
| -345.677107
| 27.134
|
CC1C(O)C1C=O
|
CC1C(O)C1C=O
| true
|
CCC1C(C)C1C
|
C1CC1
| 100.117
| 24.7248
| -0.1879
| 2
| 1
|
14,385
| 3.78927
| 2.18832
| 1.90271
| 3.0832
| 66.71
| -0.2343
| 0.0673
| 0.3016
| 769.0373
| 0.142393
| -363.793578
| -363.78672
| -363.785776
| -363.823939
| 27.805
|
CC1(O)C2C3C1CN23
|
CC1(O)C2CN3C2C31
| false
|
CC1(C)C2CC3C2C31
|
C1C2CN3C1C23
| 111.144
| 28.3958
| -0.5664
| 2
| 1
|
84,422
| 2.92265
| 1.29141
| 0.98336
| 2.1952
| 76.97
| -0.2254
| -0.0153
| 0.2101
| 1,193.253
| 0.147856
| -439.119715
| -439.110992
| -439.110048
| -439.153314
| 32.494
|
CC1C(O)C=CN1C=O
|
CC1C(O)C=CN1C=O
| true
|
CCC1CCC(C)C1C
|
C1=CNCC1
| 127.143
| 32.5118
| -0.2785
| 2
| 1
|
127,267
| 5.57528
| 0.93525
| 0.80509
| 4.5703
| 81.52
| -0.1954
| 0.0192
| 0.2146
| 1,391.3102
| 0.137951
| -414.205548
| -414.19682
| -414.195876
| -414.239824
| 31.201
|
CN1C=C(NC=N)C=N1
|
Cn1cc(NC=N)cn1
| false
|
CCCC1CCC(C)C1
|
c1cn[nH]c1
| 124.147
| 35.6144
| 0.43907
| 3
| 2
|
118,159
| 3.14782
| 0.90852
| 0.82057
| 1.0252
| 75.64
| -0.2505
| 0.0706
| 0.3211
| 1,503.3681
| 0.181313
| -461.328055
| -461.31814
| -461.317196
| -461.363853
| 35.175
|
COCC(O)C1CCO1
|
COCC(O)C1CCO1
| true
|
CCCC(C)C1CCC1
|
C1COC1
| 132.159
| 32.2398
| -0.2174
| 3
| 1
|
11,784
| 4.11533
| 1.77293
| 1.62741
| 1.6035
| 71.29
| -0.2316
| 0.0033
| 0.235
| 878.082
| 0.153937
| -347.762674
| -347.755503
| -347.754559
| -347.793902
| 28.402
|
CCC12CC(O1)C=C2
|
CCC12C=CC(C1)O2
| false
|
CCC12CCC(C1)C2
|
C1=CC2CC1O2
| 110.156
| 31.652
| 1.4939
| 1
| 0
|
121,220
| 2.44956
| 0.97382
| 0.73735
| 3.244
| 77.88
| -0.2421
| 0.0217
| 0.2638
| 1,528.2324
| 0.170396
| -440.289264
| -440.279483
| -440.278539
| -440.325105
| 34.22
|
OCCC1CCN1C=O
|
O=CN1CCC1CCO
| false
|
CCCC1CCC1CC
|
C1CNC1
| 129.159
| 32.8778
| -0.4005
| 2
| 1
|
49,189
| 3.33703
| 1.319
| 1.21449
| 3.4429
| 82.73
| -0.2457
| -0.0544
| 0.1913
| 1,092.3313
| 0.162227
| -385.921682
| -385.914447
| -385.913503
| -385.953458
| 28.93
|
O=CC1=CC2CCC1C2
|
O=CC1=CC2CCC1C2
| true
|
CCC1CC2CCC1C2
|
C1=CC2CCC1C2
| 122.167
| 34.978
| 1.5416
| 1
| 0
|
63,616
| 2.57913
| 1.12991
| 0.95767
| 1.904
| 79.3
| -0.2458
| -0.0899
| 0.1559
| 1,308.6144
| 0.156141
| -423.046259
| -423.036548
| -423.035604
| -423.081013
| 35.286
|
CC1(C)CC1C(=O)C=O
|
CC1(C)CC1C(=O)C=O
| true
|
CCC(C)C1CC1(C)C
|
C1CC1
| 126.155
| 32.959
| 0.8005
| 2
| 0
|
87,989
| 2.54278
| 1.26151
| 1.22325
| 1.6431
| 85.83
| -0.2215
| 0.0803
| 0.3018
| 1,229.5974
| 0.20333
| -388.270195
| -388.260134
| -388.25919
| -388.304969
| 38.059
|
CC1CC11OCC1(C)C
|
CC1CC12OCC2(C)C
| false
|
CC1CC12CCC2(C)C
|
C1CC2(CC2)O1
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
54,759
| 2.65855
| 1.45286
| 1.17308
| 3.6076
| 72.98
| -0.2422
| -0.0191
| 0.2231
| 1,101.912
| 0.146002
| -439.020345
| -439.011622
| -439.010677
| -439.054049
| 32.517
|
CC(=O)C1N2CC1(O)C2
|
CC(=O)C1N2CC1(O)C2
| true
|
CC(C)C1C2CC1(C)C2
|
C1C2CN1C2
| 127.143
| 30.9918
| -0.9957
| 3
| 1
|
124,732
| 3.1359
| 0.62434
| 0.59403
| 7.1473
| 80.29
| -0.263
| -0.1082
| 0.1547
| 1,934.9477
| 0.118937
| -471.207719
| -471.196434
| -471.19549
| -471.248979
| 35.807
|
CC([NH3+])C1=N[N-]C(=O)O1
|
CC([NH3+])c1n[n-]c(=O)o1
| false
|
CC1CCC(C(C)C)C1
|
O=c1[n-]nco1
| 129.119
| 27.3961
| -1.7051
| 3
| 1
|
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