index
int64 1
134k
| A
float64 0
620k
| B
float64 0.34
438
| C
float64 0.33
283
| mu
float64 0
29.6
| alpha
float64 6.31
197
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.02
0.62
| r2
float64 19
3.37k
| zpve
float64 0.02
0.27
| U0
float64 -714.57
-40.48
| U
float64 -714.56
-40.48
| H
float64 -714.56
-40.48
| G
float64 -714.6
-40.5
| Cv
float64 6
47
| smiles
stringlengths 1
28
| canonsmiles
stringlengths 1
34
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 1
21
| scaffold
stringlengths 0
31
| rdkit_WT
float64 16
152
| rdkit_MR
float64 3.61
43.7
| rdkit_LogP
float64 -4.91
3.76
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100,320
| 1.91307
| 1.40754
| 1.10775
| 2.4545
| 81.39
| -0.2515
| 0.0827
| 0.3343
| 1,267.3771
| 0.203824
| -425.397467
| -425.38702
| -425.386076
| -425.43261
| 39.205
|
COC(C)(CO)C1CC1
|
COC(C)(CO)C1CC1
| true
|
CCC(C)(CC)C1CC1
|
C1CC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
850
| 7.42232
| 2.02384
| 1.59668
| 2.4064
| 56.9
| -0.1699
| 0.0513
| 0.2213
| 732.6467
| 0.103242
| -340.652252
| -340.645531
| -340.644587
| -340.682369
| 25.359
|
NC1=CC(N)=CO1
|
Nc1coc(N)c1
| false
|
CC1CCC(C)C1
|
c1ccoc1
| 98.105
| 27.5328
| 0.444
| 3
| 2
|
48,550
| 3.09126
| 1.46454
| 1.39501
| 3.0992
| 76.55
| -0.2361
| -0.0262
| 0.2098
| 1,005.7402
| 0.149446
| -401.921844
| -401.914611
| -401.913667
| -401.953546
| 28.409
|
O=CC12C3CN1CCC23
|
O=CC12C3CCN1CC32
| false
|
CCC12C3CCC1C2C3
|
C1CN2CC3C1C32
| 123.155
| 31.965
| -0.1106
| 2
| 0
|
23,185
| 2.34406
| 1.60282
| 1.03676
| 1.0656
| 68.68
| -0.2524
| -0.0187
| 0.2338
| 1,115.564
| 0.123389
| -474.950185
| -474.942085
| -474.941141
| -474.983193
| 30.019
|
ON=C1COCC11CO1
|
ON=C1COCC12CO2
| false
|
CCC1CCCC12CC2
|
N=C1COCC12CO2
| 129.115
| 28.7235
| -0.3842
| 4
| 1
|
77,551
| 3.02878
| 1.30938
| 1.09919
| 2.7986
| 70.71
| -0.2537
| -0.0433
| 0.2104
| 1,127.3844
| 0.132892
| -458.908313
| -458.899605
| -458.898661
| -458.941845
| 32.353
|
CC12CC(O1)(C=O)C2O
|
CC12CC(C=O)(O1)C2O
| false
|
CCC12CC(C)(C1)C2C
|
C1C2CC1O2
| 128.127
| 28.9088
| -0.5224
| 3
| 1
|
1,151
| 5.90199
| 2.00364
| 1.99953
| 1.4144
| 64.77
| -0.2546
| 0.0833
| 0.3379
| 730.5993
| 0.148237
| -309.678595
| -309.671798
| -309.670854
| -309.708628
| 26.957
|
CC12CC(O)(C1)C2
|
CC12CC(O)(C1)C2
| true
|
CC12CC(C)(C1)C2
|
C1C2CC1C2
| 98.145
| 26.9078
| 0.9213
| 1
| 1
|
29,309
| 3.23089
| 1.27861
| 0.92243
| 5.08
| 82.17
| -0.2005
| -0.0143
| 0.1862
| 1,203.5521
| 0.125544
| -396.987301
| -396.978354
| -396.977409
| -397.020781
| 32.672
|
CC1=C(NC=C1N)C#N
|
Cc1c(N)c[nH]c1C#N
| false
|
CCC1CCC(C)C1C
|
c1cc[nH]c1
| 121.143
| 34.6571
| 0.777
| 2
| 2
|
101,913
| 1.94983
| 1.41252
| 1.08132
| 3.4108
| 75.95
| -0.2399
| -0.0131
| 0.2268
| 1,227.2592
| 0.168774
| -440.264664
| -440.25477
| -440.253826
| -440.300106
| 35.654
|
CC(=O)C(CO)N1CC1
|
CC(=O)C(CO)N1CC1
| true
|
CCC(C(C)C)C1CC1
|
C1CN1
| 129.159
| 33.1278
| -0.7481
| 3
| 1
|
44,265
| 3.13471
| 1.49429
| 1.22062
| 0.7915
| 65.37
| -0.2324
| -0.0421
| 0.1903
| 993.8724
| 0.114326
| -453.971705
| -453.964358
| -453.963414
| -454.003941
| 27.609
|
O=C1NC2C1NCC2=O
|
O=C1CNC2C(=O)NC12
| false
|
CC1CC2C(C)CCC12
|
O=C1CNC2C(=O)NC12
| 126.115
| 28.7284
| -1.9743
| 3
| 2
|
113,006
| 2.8732
| 1.10616
| 1.00056
| 1.4652
| 71.87
| -0.2538
| -0.0454
| 0.2084
| 1,276.9599
| 0.156581
| -460.152118
| -460.142563
| -460.141619
| -460.187446
| 34.207
|
CCC1OC(C=O)C1O
|
CCC1OC(C=O)C1O
| true
|
CCC1CC(CC)C1C
|
C1COC1
| 130.143
| 31.0228
| -0.2764
| 3
| 1
|
55,983
| 3.23913
| 1.07583
| 0.84496
| 3.9396
| 73.12
| -0.2351
| -0.0391
| 0.196
| 1,331.0652
| 0.147098
| -439.135233
| -439.126256
| -439.125312
| -439.16997
| 32.909
|
NC(=O)CC1CCC1=O
|
NC(=O)CC1CCC1=O
| true
|
CC(C)CC1CCC1C
|
O=C1CCC1
| 127.143
| 31.5424
| -0.1591
| 2
| 1
|
61,481
| 2.55168
| 0.92349
| 0.86534
| 5.1363
| 77.22
| -0.2685
| 0.0023
| 0.2708
| 1,432.7259
| 0.146235
| -398.145524
| -398.135414
| -398.134469
| -398.181388
| 35.522
|
CC(NC(C)C#N)C#N
|
CC(C#N)NC(C)C#N
| false
|
CCC(C)CC(C)CC
| 123.159
| 33.2857
| 0.40016
| 3
| 1
|
|
66,596
| 2.96929
| 1.97769
| 1.84228
| 1.2093
| 84.06
| -0.1897
| -0.0704
| 0.1193
| 873.388
| 0.159875
| -348.611548
| -348.604769
| -348.603825
| -348.642018
| 29.189
|
CC12C3C1C1C=C2CC31
|
CC12C3=CC4C(C3)C1C42
| false
|
CC12C3CC4C(C3)C1C42
|
C1=C2CC3C1C1C2C31
| 118.179
| 34.767
| 1.8284
| 0
| 0
|
12,151
| 3.70281
| 1.46265
| 1.13436
| 2.0891
| 66.7
| -0.2622
| -0.0405
| 0.2217
| 1,013.269
| 0.117663
| -362.690879
| -362.682934
| -362.68199
| -362.723611
| 28.312
|
CC1C(CC1=O)C#N
|
CC1C(=O)CC1C#N
| false
|
CCC1CC(C)C1C
|
O=C1CCC1
| 109.128
| 27.891
| 0.73508
| 2
| 0
|
83,139
| 2.0108
| 1.76347
| 1.41314
| 2.1214
| 75.65
| -0.2402
| -0.0215
| 0.2187
| 1,050.7051
| 0.157826
| -423.038238
| -423.029226
| -423.028282
| -423.071858
| 33.231
|
CC1C2OCC(=O)C12C
|
CC1C2OCC(=O)C12C
| true
|
CC1CCC2C(C)C12C
|
O=C1COC2CC12
| 126.155
| 32.018
| 0.6103
| 2
| 0
|
48,955
| 3.17335
| 1.62864
| 1.39688
| 3.5495
| 72.17
| -0.2439
| -0.0326
| 0.2112
| 953.0287
| 0.137122
| -421.789995
| -421.78318
| -421.782236
| -421.821378
| 27.166
|
O=CC12CC3CC1OC23
|
O=CC12CC3CC1OC32
| false
|
CCC12CC3CC1CC32
|
C1C2CC3C1OC23
| 124.139
| 29.882
| 0.3627
| 2
| 0
|
96,924
| 2.5144
| 1.33041
| 1.10908
| 2.3898
| 75.88
| -0.2214
| 0.0179
| 0.2393
| 1,179.9985
| 0.146514
| -435.201164
| -435.19173
| -435.190786
| -435.235146
| 34.832
|
CN=C1NC2C(N)C12O
|
CN=C1NC2C(N)C12O
| true
|
CCC1CC2C(C)C12C
|
N=C1NC2CC12
| 127.147
| 33.2079
| -1.9415
| 3
| 3
|
25,530
| 5.74386
| 0.89869
| 0.81155
| 3.6369
| 59.9
| -0.24
| -0.0321
| 0.2079
| 1,299.268
| 0.076182
| -509.780821
| -509.773255
| -509.772311
| -509.814379
| 26.484
|
N=C1OC=C(OC=O)O1
|
N=c1occ(OC=O)o1
| false
|
CCCC1CCC(C)C1
|
N=c1occo1
| 129.071
| 23.5207
| -0.11273
| 5
| 1
|
19,163
| 3.90711
| 1.49124
| 1.26017
| 2.6119
| 71.09
| -0.2348
| 0.0643
| 0.2991
| 1,015.8056
| 0.165763
| -365.016348
| -365.007983
| -365.007039
| -365.049115
| 31.359
|
OCC1(CN1)C1CC1
|
OCC1(C2CC2)CN1
| false
|
CCC1(C2CC2)CC1
|
C1CC1C1CN1
| 113.16
| 30.5435
| -0.2693
| 2
| 2
|
92,015
| 2.79803
| 1.62186
| 1.22504
| 1.9008
| 81.54
| -0.2186
| 0.067
| 0.2856
| 1,083.3467
| 0.185354
| -383.227611
| -383.219845
| -383.218901
| -383.25945
| 31.82
|
CC1CC2NC2C2CN12
|
CC1CC2NC2C2CN12
| true
|
CC1CC2CC2C2CC12
|
C1CN2CC2C2NC12
| 124.187
| 35.2847
| -0.1968
| 2
| 1
|
66,160
| 3.82776
| 0.73137
| 0.7032
| 2.8886
| 87.1
| -0.2471
| -0.0181
| 0.229
| 1,692.6855
| 0.203955
| -388.297329
| -388.287226
| -388.286282
| -388.333262
| 37.025
|
CC1(CCC=O)CCC1
|
CC1(CCC=O)CCC1
| true
|
CCCCC1(C)CCC1
|
C1CCC1
| 126.199
| 37.256
| 2.1557
| 1
| 0
|
15,701
| 3.63483
| 1.75555
| 1.2477
| 4.4856
| 60.35
| -0.2654
| 0.0005
| 0.2659
| 939.4729
| 0.132181
| -420.923602
| -420.916341
| -420.915397
| -420.955372
| 26.846
|
OCC1CCOC1=O
|
O=C1OCCC1CO
| false
|
CCC1CCCC1C
|
O=C1CCCO1
| 116.116
| 26.1518
| -0.4582
| 3
| 1
|
43,670
| 5.2804
| 0.7564
| 0.72701
| 4.0843
| 76.51
| -0.2725
| 0.0131
| 0.2856
| 1,578.153
| 0.159239
| -423.045043
| -423.03652
| -423.035576
| -423.079271
| 31.586
|
O=C1CC(CC2CC2)O1
|
O=C1CC(CC2CC2)O1
| true
|
CC1CC(CC2CC2)C1
|
O=C1CC(CC2CC2)O1
| 126.155
| 31.838
| 1.102
| 2
| 0
|
42,422
| 2.98434
| 1.02275
| 0.89296
| 4.5221
| 74.9
| -0.2412
| -0.0846
| 0.1566
| 1,330.1413
| 0.13503
| -417.994269
| -417.985296
| -417.984352
| -418.029757
| 31.118
|
O=C(CN1CCC1)C#N
|
N#CC(=O)CN1CCC1
| false
|
CCC(C)CC1CCC1
|
C1CNC1
| 124.143
| 31.677
| -0.21522
| 3
| 0
|
58,564
| 2.15722
| 1.35668
| 1.13003
| 1.3695
| 87.9
| -0.252
| 0.0681
| 0.3201
| 1,276.8497
| 0.227037
| -389.489227
| -389.478528
| -389.477584
| -389.524043
| 41.103
|
CC(O)C1(C)CCC1C
|
CC(O)C1(C)CCC1C
| true
|
CC(C)C1(C)CCC1C
|
C1CCC1
| 128.215
| 38.1858
| 1.8034
| 1
| 1
|
2,546
| 2.79435
| 2.42802
| 1.49487
| 3.2632
| 54.01
| -0.247
| -0.0337
| 0.2134
| 828.2977
| 0.12219
| -382.776658
| -382.768333
| -382.767389
| -382.809889
| 27.921
|
COC(CO)C=O
|
COC(C=O)CO
| false
|
CCC(CC)CC
| 104.105
| 23.9468
| -0.8074
| 3
| 1
|
|
92,803
| 2.86062
| 1.71649
| 1.35674
| 1.5184
| 80.3
| -0.2361
| 0.0048
| 0.2409
| 999.6767
| 0.159988
| -385.832516
| -385.825056
| -385.824111
| -385.864127
| 30.091
|
CC1CC=C2C3OC3C12
|
CC1CC=C2C3OC3C21
| false
|
CC1CCC2C3CC3C12
|
C1=C2C(CC1)C1OC21
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
63,306
| 2.53197
| 1.51389
| 1.23721
| 3.4103
| 78.56
| -0.231
| -0.0155
| 0.2155
| 1,100.2053
| 0.170821
| -403.162463
| -403.153916
| -403.152972
| -403.195132
| 33.737
|
CC1(C)CC(=O)C2NC12
|
CC1(C)CC(=O)C2NC21
| false
|
CC1CC(C)(C)C2CC12
|
O=C1CCC2NC12
| 125.171
| 34.1167
| 0.3258
| 2
| 1
|
94,947
| 3.20319
| 1.3135
| 1.03133
| 4.3031
| 74.56
| -0.2674
| 0.0117
| 0.2792
| 1,177.6747
| 0.160933
| -423.074835
| -423.066916
| -423.065972
| -423.107526
| 30.396
|
CC1CCC2C1OC2=O
|
CC1CCC2C(=O)OC12
| false
|
CC1CC2C(C)CCC12
|
O=C1OC2CCCC12
| 126.155
| 31.768
| 0.9579
| 2
| 0
|
12,680
| 2.68247
| 2.28275
| 1.52506
| 0.9093
| 60.18
| -0.2591
| -0.0392
| 0.2199
| 851.8234
| 0.129545
| -420.894152
| -420.886412
| -420.885467
| -420.926075
| 28.744
|
CC1OCC(=O)C1O
|
CC1OCC(=O)C1O
| true
|
CC1CCC(C)C1C
|
O=C1CCOC1
| 116.116
| 26.4278
| -0.6649
| 3
| 1
|
123,917
| 3.49512
| 1.59342
| 1.1359
| 1.4378
| 74.55
| -0.188
| 0.034
| 0.222
| 1,034.5209
| 0.141243
| -414.198198
| -414.19101
| -414.190066
| -414.229585
| 28.731
|
C1CNC2=NNC=C2N1
|
c1[nH]nc2c1NCCN2
| false
|
C1CCC2CCCC2C1
|
c1[nH]nc2c1NCCN2
| 124.147
| 35.5671
| 0.2471
| 3
| 3
|
51,334
| 4.67679
| 1.05296
| 0.98767
| 3.3777
| 73.55
| -0.2369
| 0.0259
| 0.2628
| 1,199.5705
| 0.137504
| -417.95456
| -417.947122
| -417.946178
| -417.987594
| 28.206
|
O=CNC1C2C3C1CN23
|
O=CNC1C2CN3C2C13
| false
|
CCCC1C2CC3C1C23
|
C1C2CN3C1C23
| 124.143
| 30.7597
| -1.2028
| 2
| 1
|
98,114
| 5.01477
| 0.80774
| 0.7017
| 4.957
| 68.88
| -0.2645
| -0.085
| 0.1794
| 1,522.1223
| 0.110679
| -454.004279
| -453.994553
| -453.993608
| -454.040445
| 32.378
|
CNC(=O)C(=O)CC#N
|
CNC(=O)C(=O)CC#N
| true
|
CCCC(C)C(C)CC
| 126.115
| 29.3037
| -0.78482
| 3
| 1
|
|
46,523
| 3.76944
| 1.25546
| 1.09366
| 6.0233
| 68.96
| -0.2528
| 0.0534
| 0.3062
| 1,108.5205
| 0.138419
| -455.15984
| -455.152016
| -455.151072
| -455.192705
| 29.386
|
O=C1NCC2(CN2)CO1
|
O=C1NCC2(CN2)CO1
| true
|
CC1CCC2(CC1)CC2
|
O=C1NCC2(CN2)CO1
| 128.131
| 30.0844
| -0.9318
| 3
| 2
|
50,755
| 3.37678
| 1.22739
| 0.9382
| 2.1557
| 66.85
| -0.2514
| -0.0324
| 0.219
| 1,179.3956
| 0.124405
| -475.023872
| -475.01587
| -475.014926
| -475.057321
| 28.774
|
O=CC1COCOC=N1
|
O=CC1COCOC=N1
| true
|
CCC1CCCCCC1
|
C1=NCCOCO1
| 129.115
| 30.248
| -0.4135
| 4
| 0
|
81,055
| 2.47535
| 1.40791
| 1.28184
| 1.9908
| 80.44
| -0.2257
| -0.0239
| 0.2018
| 1,123.2105
| 0.168947
| -403.089893
| -403.080665
| -403.079721
| -403.124796
| 34.051
|
CN1C2CC1(C2)C(C)=O
|
CC(=O)C12CC(C1)N2C
| false
|
CC(C)C12CC(C1)C2C
|
C1C2CC1N2
| 125.171
| 34.197
| 0.422
| 2
| 0
|
6,261
| 4.03455
| 1.06713
| 1.03457
| 3.6435
| 73.75
| -0.2557
| -0.0227
| 0.233
| 1,221.3426
| 0.139554
| -363.865598
| -363.856155
| -363.855211
| -363.901323
| 33.336
|
CC(C)NC(=O)C#C
|
C#CC(=O)NC(C)C
| false
|
CCC(C)CC(C)C
| 111.144
| 32.1117
| 0.1442
| 1
| 1
|
|
89,826
| 2.76306
| 1.35158
| 1.10613
| 3.4852
| 78.65
| -0.2327
| -0.0173
| 0.2153
| 1,166.2897
| 0.171285
| -403.159708
| -403.151122
| -403.150177
| -403.193201
| 33.026
|
CC1CC2(CN2)CC1=O
|
CC1CC2(CN2)CC1=O
| true
|
CC1CC2(CC2)CC1C
|
O=C1CCC2(CN2)C1
| 125.171
| 34.1387
| 0.3274
| 2
| 1
|
71,520
| 2.54193
| 1.57942
| 1.46374
| 4.6127
| 74.04
| -0.2579
| -0.0091
| 0.2489
| 981.8393
| 0.123498
| -400.672287
| -400.664694
| -400.66375
| -400.704215
| 29.285
|
CC12CC3C1OC23C#N
|
CC12CC3C1OC32C#N
| false
|
CCC12CC3C1CC32C
|
C1C2C3OC2C13
| 121.139
| 29.431
| 0.68738
| 2
| 0
|
50,779
| 6.84224
| 0.53527
| 0.52831
| 2.3585
| 80.03
| -0.2527
| -0.0318
| 0.2209
| 2,041.8202
| 0.133582
| -421.780294
| -421.770756
| -421.769812
| -421.817982
| 31.781
|
O=CCC#CC1CCO1
|
O=CCC#CC1CCO1
| true
|
CCCCCC1CCC1
|
C1COC1
| 124.139
| 32.814
| 0.3677
| 2
| 0
|
57,151
| 2.64383
| 0.91444
| 0.73334
| 3.9459
| 79.51
| -0.2667
| -0.0624
| 0.2043
| 1,526.1935
| 0.132982
| -421.779087
| -421.769323
| -421.768379
| -421.815657
| 33.082
|
CC(C#CC=O)C1CO1
|
CC(C#CC=O)C1CO1
| true
|
CCCCC(C)C1CC1
|
C1CO1
| 124.139
| 32.744
| 0.2236
| 2
| 0
|
45,851
| 2.43864
| 1.7753
| 1.04961
| 4.5994
| 66.75
| -0.2198
| -0.0192
| 0.2006
| 1,047.4798
| 0.104578
| -470.092685
| -470.085251
| -470.084307
| -470.12501
| 27.841
|
O=C1NC=CNC(=O)N1
|
O=C1NC=CNC(=O)N1
| true
|
CC1CCCCC(C)C1
|
O=C1NC=CNC(=O)N1
| 127.103
| 29.3391
| -0.52
| 2
| 3
|
111,770
| 1.92296
| 1.63477
| 1.09669
| 3.5363
| 72.29
| -0.2331
| 0.0541
| 0.2872
| 1,168.7157
| 0.157356
| -460.087515
| -460.07816
| -460.077216
| -460.122069
| 33.555
|
COC1C2OCC12CO
|
COC1C2OCC12CO
| true
|
CCC1C2CCC12CC
|
C1OC2CC12
| 130.143
| 30.0558
| -0.6075
| 3
| 1
|
52,299
| 4.16296
| 0.84838
| 0.74027
| 2.9042
| 67.41
| -0.2612
| -0.0443
| 0.2169
| 1,447.4162
| 0.122854
| -475.02761
| -475.018822
| -475.017878
| -475.062624
| 30.388
|
O=COCC1NCC1=O
|
O=COCC1NCC1=O
| true
|
CCCCC1CCC1C
|
O=C1CNC1
| 129.115
| 28.8137
| -1.2997
| 4
| 1
|
126,787
| 4.54158
| 1.0659
| 0.93861
| 3.0297
| 84.93
| -0.2164
| -0.0416
| 0.1748
| 1,267.5127
| 0.137451
| -414.171341
| -414.163135
| -414.16219
| -414.205041
| 30.118
|
CCN1N=CC(=N)C=N1
|
CCn1ncc(=N)cn1
| false
|
CCC1CCC(C)CC1
|
N=c1cn[nH]nc1
| 124.147
| 31.5507
| -0.22253
| 4
| 1
|
72,700
| 2.57879
| 2.03404
| 1.64506
| 0.7302
| 74.3
| -0.2417
| 0.0623
| 0.304
| 908.4311
| 0.159974
| -422.943508
| -422.936453
| -422.935509
| -422.974314
| 29.969
|
CC12COC11CC(C1)O2
|
CC12COC13CC(C3)O2
| false
|
CC12CCC13CC(C2)C3
|
C1OC23CC(C2)OC13
| 126.155
| 31.195
| 0.7067
| 2
| 0
|
68,284
| 2.31191
| 1.58838
| 1.46202
| 1.0823
| 68.99
| -0.2522
| -0.0443
| 0.2079
| 1,000.8931
| 0.132965
| -458.90574
| -458.897222
| -458.896278
| -458.939116
| 32.178
|
CC12CC(O1)C2(O)C=O
|
CC12CC(O1)C2(O)C=O
| true
|
CCC1(C)C2CC1(C)C2
|
C1C2CC1O2
| 128.127
| 28.9088
| -0.5224
| 3
| 1
|
59,471
| 2.92142
| 1.01929
| 0.97311
| 1.6939
| 82.19
| -0.244
| 0.0865
| 0.3305
| 1,380.217
| 0.193346
| -404.307413
| -404.297635
| -404.296691
| -404.342499
| 36.112
|
CC(C)C1OC1C1CN1
|
CC(C)C1OC1C1CN1
| true
|
CC(C)C1CC1C1CC1
|
C1NC1C1CO1
| 127.187
| 35.2897
| 0.3816
| 2
| 1
|
53,696
| 6.32353
| 0.47556
| 0.45658
| 0.9671
| 93.06
| -0.2314
| 0.064
| 0.2954
| 2,429.9994
| 0.192251
| -367.160259
| -367.149422
| -367.148478
| -367.19897
| 37.314
|
CC#CCCCN1CC1
|
CC#CCCCN1CC1
| true
|
CCCCCCC1CC1
|
C1CN1
| 123.199
| 39.124
| 1.1055
| 1
| 0
|
4,120
| 2.73275
| 1.81142
| 1.26962
| 1.0573
| 68.25
| -0.2454
| -0.0015
| 0.2438
| 994.3105
| 0.139744
| -400.944839
| -400.936142
| -400.935198
| -400.977986
| 31.401
|
CC1OC(C)C1=NO
|
CC1OC(C)C1=NO
| true
|
CCC1C(C)CC1C
|
N=C1COC1
| 115.132
| 29.2305
| 0.6238
| 3
| 1
|
50,597
| 2.52401
| 1.74738
| 1.40302
| 3.2111
| 66.8
| -0.24
| -0.0204
| 0.2197
| 965.2269
| 0.136582
| -458.943875
| -458.936283
| -458.935339
| -458.976722
| 28.003
|
O=CC1OCC2COC12
|
O=CC1OCC2COC21
| false
|
CCC1CCC2CCC12
|
C1OCC2OCC12
| 128.127
| 29.034
| -0.4009
| 3
| 0
|
39,446
| 2.48595
| 1.91677
| 1.33372
| 1.0788
| 74.44
| -0.253
| 0.0675
| 0.3205
| 995.5844
| 0.161457
| -422.998289
| -422.991167
| -422.990223
| -423.029587
| 29.046
|
C1CC23OC2COCC13
|
C1CC23OC2COCC13
| true
|
C1CC2CCC23CC3C1
|
C1CC23OC2COCC13
| 126.155
| 31.147
| 0.5642
| 2
| 0
|
70,726
| 2.4486
| 1.59369
| 1.23507
| 1.5805
| 86.98
| -0.2319
| 0.0171
| 0.249
| 1,126.8543
| 0.196585
| -367.204248
| -367.195916
| -367.194972
| -367.236472
| 33.841
|
CC12NC1CCCC=C2
|
CC12C=CCCCC1N2
| false
|
CC12CCCCCC1C2
|
C1=CC2NC2CCC1
| 123.199
| 38.3197
| 1.457
| 1
| 1
|
43,343
| 3.0673
| 1.82632
| 1.22891
| 3.9029
| 71.78
| -0.247
| -0.0532
| 0.1938
| 954.8704
| 0.11603
| -416.856776
| -416.85018
| -416.849236
| -416.88799
| 25.381
|
O=C1C=CC2CN=CN12
|
O=C1C=CC2CN=CN12
| true
|
CC1CCC2CCCC12
|
O=C1C=CC2CN=CN12
| 122.127
| 33.133
| -0.2047
| 2
| 0
|
54,455
| 3.42067
| 1.39417
| 1.14238
| 2.4398
| 76.47
| -0.2332
| -0.0236
| 0.2096
| 1,097.9005
| 0.146546
| -401.880777
| -401.872684
| -401.87174
| -401.91347
| 31.334
|
CC(=O)C12CN1C1CC21
|
CC(=O)C12CN1C1CC12
| false
|
CC(C)C12CC1C1CC12
|
C1C2C1N1CC21
| 123.155
| 32.013
| 0.0319
| 2
| 0
|
81,231
| 2.61489
| 1.9119
| 1.48031
| 0.621
| 67.22
| -0.2421
| 0.0377
| 0.2798
| 917.0251
| 0.136835
| -458.862327
| -458.855438
| -458.854494
| -458.893187
| 28.486
|
OC1C2CC11OCC1O2
|
OC1C2CC13OCC3O2
| false
|
CC1C2CC3CCC31C2
|
C1OC23CC(C2)OC13
| 128.127
| 27.9678
| -0.7126
| 3
| 1
|
69,711
| 3.99888
| 1.35919
| 1.24848
| 4.3189
| 73.6
| -0.2361
| 0.0294
| 0.2655
| 1,040.1082
| 0.136482
| -417.946193
| -417.938747
| -417.937803
| -417.97786
| 29.434
|
CC12NC1C1C2OC1=N
|
CC12NC1C1C(=N)OC12
| false
|
CC1CC2C1C1CC21C
|
N=C1OC2C3NC3C12
| 124.143
| 31.4184
| -0.27723
| 3
| 2
|
98,182
| 2.9155
| 0.97999
| 0.93532
| 3.8726
| 68.24
| -0.2609
| -0.0276
| 0.2333
| 1,340.7188
| 0.155118
| -497.307542
| -497.296936
| -497.295992
| -497.343371
| 38.252
|
CC(O)(CO)C(=O)CO
|
CC(O)(CO)C(=O)CO
| true
|
CCC(C)C(C)(C)CC
| 134.131
| 29.8024
| -1.7089
| 4
| 3
|
|
68,469
| 2.48861
| 1.93327
| 1.31608
| 2.0275
| 70.92
| -0.2265
| -0.0275
| 0.199
| 978.1745
| 0.148937
| -439.081214
| -439.073556
| -439.072612
| -439.115503
| 30.017
|
OC12CN(C1)CCC2=O
|
O=C1CCN2CC1(O)C2
| false
|
CC1CCC2CC1(C)C2
|
O=C1CCN2CC1C2
| 127.143
| 31.0138
| -0.9941
| 3
| 1
|
46,565
| 2.92137
| 1.68489
| 1.31618
| 2.8566
| 79.48
| -0.2309
| -0.0182
| 0.2128
| 1,006.2228
| 0.161095
| -385.850301
| -385.843287
| -385.842343
| -385.881653
| 28.933
|
O=C1CCC23CC(C2)C13
|
O=C1CCC23CC(C2)C13
| true
|
CC1CCC23CC(C2)C13
|
O=C1CCC23CC(C2)C13
| 122.167
| 32.888
| 1.3755
| 1
| 0
|
42,921
| 2.84407
| 1.46436
| 1.16959
| 4.6057
| 73.17
| -0.2259
| -0.0232
| 0.2027
| 1,073.774
| 0.135959
| -417.927186
| -417.919394
| -417.91845
| -417.960127
| 29.446
|
O=C1C2NC2C1N1CC1
|
O=C1C2NC2C1N1CC1
| true
|
CC1C2CC2C1C1CC1
|
O=C1C2NC2C1N1CC1
| 124.143
| 31.0797
| -1.4063
| 3
| 1
|
125,495
| 2.69836
| 1.46386
| 0.95466
| 4.7086
| 69.01
| -0.2439
| -0.0345
| 0.2094
| 1,155.6079
| 0.100551
| -470.042474
| -470.034468
| -470.033524
| -470.075351
| 28.619
|
CC1=NN(C=O)C(=N)O1
|
Cc1nn(C=O)c(=N)o1
| false
|
CCC1CC(C)CC1C
|
N=c1[nH]nco1
| 127.103
| 27.2332
| -0.69771
| 5
| 1
|
122,201
| 3.64572
| 0.72973
| 0.69791
| 2.222
| 82.61
| -0.2443
| 0.0703
| 0.3146
| 1,732.0652
| 0.203851
| -425.394147
| -425.383647
| -425.382703
| -425.430802
| 37.175
|
COCCC1(C)COC1
|
COCCC1(C)COC1
| true
|
CCCCC1(C)CCC1
|
C1COC1
| 130.187
| 35.419
| 1.0594
| 2
| 0
|
22,885
| 2.13584
| 1.54851
| 1.08702
| 0.4703
| 83.39
| -0.2353
| 0.0091
| 0.2444
| 1,192.2657
| 0.17004
| -403.129368
| -403.120068
| -403.119123
| -403.163163
| 35.246
|
CC1C=CC(C)C1=NO
|
CC1C=CC(C)C1=NO
| true
|
CCC1C(C)CCC1C
|
N=C1CC=CC1
| 125.171
| 36.6895
| 1.6586
| 2
| 1
|
86,828
| 2.93273
| 1.21258
| 1.00091
| 6.5709
| 72.6
| -0.208
| 0.0378
| 0.2458
| 1,212.4696
| 0.160124
| -456.341324
| -456.332637
| -456.331693
| -456.375132
| 32.501
|
[NH3+]C1CN(CC([O-])=O)C1
|
[NH3+]C1CN(CC(=O)[O-])C1
| false
|
CC(C)CC1CC(C)C1
|
C1CNC1
| 130.147
| 28.1231
| -3.3376
| 3
| 1
|
107,264
| 3.11828
| 1.39272
| 1.24522
| 1.5605
| 80.98
| -0.2399
| 0.0875
| 0.3274
| 1,117.1819
| 0.183995
| -387.043
| -387.035197
| -387.034253
| -387.075197
| 31.717
|
CCC12CC1C1CC2O1
|
CCC12CC1C1CC2O1
| true
|
CCC12CC1C1CC2C1
|
C1C2OC1C1CC21
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
111,401
| 2.14805
| 1.52452
| 1.0917
| 3.443
| 74.96
| -0.246
| -0.0237
| 0.2223
| 1,154.4003
| 0.15823
| -422.99366
| -422.984713
| -422.983769
| -423.028072
| 32.814
|
OCC1C2CC2C1C=O
|
O=CC1C(CO)C2CC12
| false
|
CCC1C(CC)C2CC12
|
C1CC2CC12
| 126.155
| 31.7268
| 0.0597
| 2
| 1
|
121,039
| 5.35863
| 0.71167
| 0.65184
| 4.6575
| 79.03
| -0.2612
| 0.0169
| 0.2781
| 1,732.8518
| 0.182949
| -424.285953
| -424.276659
| -424.275714
| -424.320797
| 33.902
|
CCCC1COC(=O)C1
|
CCCC1COC(=O)C1
| true
|
CCCC1CCC(C)C1
|
O=C1CCCO1
| 128.171
| 33.974
| 1.3496
| 2
| 0
|
68,837
| 2.75516
| 1.44062
| 1.20593
| 1.6298
| 80.17
| -0.2223
| 0.0728
| 0.2952
| 1,126.5504
| 0.169224
| -403.092801
| -403.083817
| -403.082873
| -403.125954
| 34.484
|
CC12CC3(CO3)C1(C)N2
|
CC12CC3(CO3)C1(C)N2
| true
|
CC12CC3(CC3)C1(C)C2
|
C1OC12CC1NC12
| 125.171
| 33.2457
| 0.2797
| 2
| 1
|
66,556
| 3.18341
| 1.97836
| 1.67332
| 2.4687
| 70.61
| -0.2105
| 0.0008
| 0.2113
| 836.9194
| 0.126306
| -400.666579
| -400.660405
| -400.65946
| -400.696645
| 26.411
|
OC12C3C1N1C3C=CC21
|
OC12C3C4C=CC1N4C32
| false
|
CC12C3CCC4C3C1C42
|
C1=CC2C3C4C1N2C43
| 121.139
| 30.7828
| -0.6479
| 2
| 1
|
66,124
| 2.70921
| 1.46645
| 1.31216
| 1.9075
| 76.67
| -0.2341
| 0.0247
| 0.2588
| 1,048.5771
| 0.147226
| -401.886804
| -401.878471
| -401.877527
| -401.919313
| 32.794
|
OC1(CCN2CC12)C#C
|
C#CC1(O)CCN2CC21
| false
|
CCC1(C)CCC2CC21
|
C1CC2CN2C1
| 123.155
| 33.7608
| -0.5614
| 2
| 1
|
108,710
| 3.45967
| 1.09644
| 0.84134
| 8.4166
| 78.91
| -0.2134
| -0.0603
| 0.1531
| 1,310.5533
| 0.123956
| -437.937985
| -437.929223
| -437.928279
| -437.971924
| 31.342
|
CNC1=CC(=O)C(=O)C1
|
CNC1=CC(=O)C(=O)C1
| true
|
CCC1CC(C)C(C)C1
|
O=C1C=CCC1=O
| 125.127
| 31.7737
| -0.3684
| 3
| 1
|
65,652
| 3.37055
| 0.88156
| 0.85107
| 0.1662
| 92.87
| -0.2583
| 0.0828
| 0.3412
| 1,543.507
| 0.229055
| -352.339804
| -352.330088
| -352.329143
| -352.374906
| 37.494
|
CC1(CC2CCC2)CC1
|
CC1(CC2CCC2)CC1
| true
|
CC1(CC2CCC2)CC1
|
C1CC(CC2CC2)C1
| 124.227
| 39.299
| 2.9767
| 0
| 0
|
69,932
| 3.32485
| 1.5038
| 1.31291
| 1.124
| 79.18
| -0.2304
| 0.0247
| 0.255
| 1,019.9421
| 0.160778
| -385.864457
| -385.857089
| -385.856145
| -385.895808
| 30.415
|
OC12CC1C1CC=CC21
|
OC12CC1C1CC=CC12
| false
|
CC12CC1C1CCCC12
|
C1=CC2C(C1)C1CC21
| 122.167
| 33.7938
| 0.9433
| 1
| 1
|
91,228
| 2.13499
| 1.68474
| 1.54168
| 2.2577
| 65.75
| -0.2637
| 0.0002
| 0.2639
| 968.0765
| 0.123242
| -474.995462
| -474.987093
| -474.986149
| -475.028469
| 31.272
|
OC1CC2OC(=N)C12O
|
N=C1OC2CC(O)C12O
| false
|
CC1CC2CC(C)C12C
|
N=C1OC2CCC12
| 129.115
| 28.1733
| -1.14183
| 4
| 3
|
116,322
| 2.98948
| 1.30359
| 1.00924
| 2.1974
| 78.6
| -0.2538
| 0.0838
| 0.3376
| 1,243.0064
| 0.18333
| -424.220216
| -424.211664
| -424.210719
| -424.253478
| 32.781
|
CCC1OCCC2OC12
|
CCC1OCCC2OC12
| true
|
CCC1CCCC2CC12
|
C1CC2OC2CO1
| 128.171
| 33.309
| 0.9527
| 2
| 0
|
47,060
| 3.51419
| 1.37372
| 1.07217
| 2.0705
| 67.82
| -0.2401
| -0.0273
| 0.2128
| 1,086.5695
| 0.136722
| -458.958903
| -458.951481
| -458.950537
| -458.991268
| 28.27
|
O=C1COC2COC2C1
|
O=C1COC2COC2C1
| true
|
CC1CCC2CCC2C1
|
O=C1COC2COC2C1
| 128.127
| 29.104
| -0.2568
| 3
| 0
|
105,883
| 2.12945
| 1.40672
| 1.24785
| 1.8174
| 77.99
| -0.2293
| 0.0661
| 0.2954
| 1,177.7422
| 0.180895
| -424.187129
| -424.177652
| -424.176708
| -424.221205
| 35.882
|
CCC12C(O)C1OC2C
|
CCC12C(C)OC1C2O
| false
|
CCC12C(C)CC1C2C
|
C1OC2CC12
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
55,029
| 2.8801
| 1.05084
| 0.93855
| 3.2638
| 81.16
| -0.2432
| 0.0291
| 0.2723
| 1,346.8006
| 0.171041
| -403.160942
| -403.151679
| -403.150735
| -403.195527
| 34.793
|
NC(=O)C1CC1C1CC1
|
NC(=O)C1CC1C1CC1
| true
|
CC(C)C1CC1C1CC1
|
C1CC1C1CC1
| 125.171
| 33.5154
| 0.5178
| 1
| 1
|
4,934
| 6.97724
| 1.26371
| 1.0786
| 1.2038
| 64.82
| -0.1794
| 0.0478
| 0.2272
| 1,056.9434
| 0.119022
| -399.809082
| -399.801289
| -399.800344
| -399.841018
| 28.688
|
COC1=COC(N)=C1
|
COc1coc(N)c1
| false
|
CCC1CCC(C)C1
|
c1ccoc1
| 113.116
| 29.6724
| 0.8704
| 3
| 1
|
80,078
| 2.47569
| 1.92968
| 1.5714
| 3.2037
| 76.23
| -0.2137
| 0.0093
| 0.2229
| 925.1999
| 0.151015
| -401.917382
| -401.910586
| -401.909642
| -401.948238
| 28.627
|
OC1C2C=CC3NC3C12
|
OC1C2C=CC3NC3C12
| true
|
CC1C2CCC3CC3C12
|
C1=CC2NC2C2CC12
| 123.155
| 32.8385
| -0.4965
| 2
| 2
|
82,893
| 2.48343
| 1.95202
| 1.45978
| 2.1643
| 77.79
| -0.2189
| 0.07
| 0.2888
| 977.988
| 0.172489
| -403.089326
| -403.081643
| -403.080698
| -403.120895
| 31.491
|
CC1N2CC3CC2C13O
|
CC1N2CC3CC2C31O
| false
|
CC1C2CC3CC2C31C
|
C1C2CN3CC2C13
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
114,256
| 4.73311
| 0.80004
| 0.79076
| 1.2759
| 86.52
| -0.2594
| 0.0772
| 0.3366
| 1,559.0879
| 0.205865
| -388.265556
| -388.256242
| -388.255298
| -388.300029
| 35.576
|
OCC1CC2(CCC2)C1
|
OCC1CC2(CCC2)C1
| true
|
CCC1CC2(CCC2)C1
|
C1CC2(C1)CCC2
| 126.199
| 36.0938
| 1.559
| 1
| 1
|
67,781
| 2.74998
| 2.34562
| 1.65377
| 1.737
| 77.93
| -0.2295
| 0.0014
| 0.2309
| 862.2789
| 0.149581
| -364.751828
| -364.745339
| -364.744395
| -364.782094
| 27.828
|
CC12C=CC3C1C1C2N31
|
CC12C=CC3C1C1C2N31
| true
|
CC12CCC3C4C(C31)C42
|
C1=CC2C3C1C1C3N21
| 119.167
| 33.94
| 0.6273
| 1
| 0
|
33,712
| 3.85867
| 1.53727
| 1.28212
| 5.4298
| 74.64
| -0.2538
| -0.0277
| 0.2261
| 956.4064
| 0.11461
| -379.631558
| -379.62503
| -379.624086
| -379.6623
| 26.35
|
N#CC12C=CC3CN1C23
|
N#CC12C=CC3CN1C32
| false
|
CCC12CCC3CC1C32
|
C1=CC2C3C1CN23
| 118.139
| 31.468
| 0.13258
| 2
| 0
|
5,225
| 6.61231
| 1.09154
| 0.99985
| 1.4153
| 70.46
| -0.2355
| 0.0088
| 0.2443
| 1,194.2203
| 0.143201
| -363.906862
| -363.899089
| -363.898145
| -363.939958
| 27.799
|
CCCC1=NC=CO1
|
CCCc1ncco1
| false
|
CCCC1CCCC1
|
c1cocn1
| 111.144
| 30.498
| 1.6271
| 2
| 0
|
119,285
| 2.45109
| 1.13389
| 0.91787
| 4.3649
| 83.57
| -0.2369
| 0.0295
| 0.2664
| 1,386.9046
| 0.182506
| -383.267857
| -383.258158
| -383.257214
| -383.302743
| 35.676
|
CCNC1(CCC1)C#N
|
CCNC1(C#N)CCC1
| false
|
CCCC1(CC)CCC1
|
C1CCC1
| 124.187
| 35.8717
| 1.04218
| 2
| 1
|
98,898
| 3.94238
| 1.00355
| 0.92688
| 2.2992
| 72.14
| -0.2469
| 0.0142
| 0.2612
| 1,332.9433
| 0.159512
| -460.199632
| -460.190446
| -460.189502
| -460.23539
| 32.013
|
COC(=O)C1CCCO1
|
COC(=O)C1CCCO1
| true
|
CCC(C)C1CCCC1
|
C1CCOC1
| 130.143
| 30.99
| 0.3384
| 3
| 0
|
67,645
| 3.26033
| 1.76605
| 1.58006
| 1.5327
| 77.59
| -0.2202
| 0.0887
| 0.3089
| 931.1972
| 0.161352
| -385.847374
| -385.840625
| -385.83968
| -385.878062
| 28.431
|
CC12C3OC4CC(C13)C24
|
CC12C3OC4CC(C41)C32
| false
|
CC12C3CC4CC(C41)C32
|
C1C2OC3C4C1C2C34
| 122.167
| 31.855
| 1.0396
| 1
| 0
|
26,783
| 3.68359
| 1.08364
| 0.84172
| 0.6338
| 87.35
| -0.1823
| 0.0006
| 0.1829
| 1,314.3938
| 0.122793
| -400.760112
| -400.750792
| -400.749848
| -400.794125
| 34.068
|
CC1=C(O)C=C(N1)C#C
|
C#Cc1cc(O)c(C)[nH]1
| false
|
CCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 121.139
| 35.1295
| 1.01002
| 1
| 2
|
114,717
| 2.68093
| 1.43932
| 1.11687
| 3.9058
| 72.39
| -0.2412
| 0.0078
| 0.2491
| 1,133.324
| 0.148279
| -439.106083
| -439.097776
| -439.096831
| -439.139648
| 30.6
|
CCN1CC2OC2C1=O
|
CCN1CC2OC2C1=O
| true
|
CCC1CC2CC2C1C
|
O=C1NCC2OC12
| 127.143
| 30.915
| -0.3841
| 2
| 0
|
63,232
| 2.47174
| 1.59869
| 1.34445
| 1.2417
| 87.04
| -0.2206
| 0.0216
| 0.2423
| 1,094.749
| 0.194798
| -367.201143
| -367.192471
| -367.191527
| -367.233765
| 34.778
|
CC1(C)C=CCN2CC12
|
CC1(C)C=CCN2CC21
| false
|
CC1(C)CCCC2CC21
|
C1=CCN2CC2C1
| 123.199
| 38.282
| 1.2666
| 1
| 0
|
47,571
| 2.58235
| 1.62523
| 1.09889
| 3.6802
| 72.5
| -0.2373
| -0.0306
| 0.2067
| 1,088.8372
| 0.148705
| -439.055577
| -439.047863
| -439.046919
| -439.087963
| 29.744
|
O=C1COCC2CN2C1
|
O=C1COCC2CN2C1
| true
|
CC1CCCC2CC2C1
|
O=C1COCC2CN2C1
| 127.143
| 31.187
| -0.7301
| 3
| 0
|
124,717
| 5.04305
| 1.01773
| 0.85133
| 3.5328
| 77.54
| -0.2098
| -0.0073
| 0.2025
| 1,303.8207
| 0.125977
| -430.272654
| -430.264081
| -430.263137
| -430.306316
| 30.889
|
CC(N)=NC1=NNN=C1
|
CC(N)=Nc1cn[nH]n1
| false
|
CC(C)CC1CCCC1
|
c1cn[nH]n1
| 125.135
| 33.3391
| -0.1867
| 3
| 2
|
128,014
| 2.67264
| 1.6148
| 1.0153
| 2.2224
| 72.81
| -0.2639
| -0.0598
| 0.204
| 1,097.3459
| 0.099529
| -466.105864
| -466.097425
| -466.096481
| -466.140317
| 29.38
|
CN=C1ON=NNC1=N
|
CN=c1onn[nH]c1=N
| false
|
CCC1CCCCC1C
|
N=c1[nH]nnoc1=N
| 127.107
| 25.9904
| -1.59233
| 5
| 2
|
45,814
| 3.10474
| 1.70811
| 1.18519
| 3.162
| 63.72
| -0.264
| -0.0243
| 0.2396
| 970.9989
| 0.101497
| -473.832658
| -473.82563
| -473.824686
| -473.864708
| 26.257
|
O=C1OC=NC2CC2O1
|
O=C1OC=NC2CC2O1
| true
|
CC1CCCC2CC2C1
|
O=C1OC=NC2CC2O1
| 127.099
| 28.251
| 0.3224
| 4
| 0
|
57,132
| 3.66175
| 0.76173
| 0.65026
| 1.5578
| 95.53
| -0.239
| -0.0149
| 0.2241
| 1,697.2027
| 0.145074
| -364.724745
| -364.71515
| -364.714206
| -364.759587
| 35.185
|
CC(C#CC#C)N1CC1
|
C#CC#CC(C)N1CC1
| false
|
CCCCC(C)C1CC1
|
C1CN1
| 119.167
| 37.644
| 0.3271
| 1
| 0
|
124,735
| 3.61916
| 1.06557
| 0.95485
| 4.7743
| 72.2
| -0.2188
| 0.007
| 0.2258
| 1,267.8706
| 0.136916
| -451.320519
| -451.311806
| -451.310862
| -451.354155
| 32.43
|
CC([NH3+])C1=NOC(=N)[N-]1
|
CC([NH3+])c1noc(=N)[n-]1
| false
|
CC1CCC(C(C)C)C1
|
N=c1[n-]cno1
| 128.135
| 26.9808
| -1.58583
| 3
| 2
|
22,428
| 2.81504
| 1.25348
| 1.01114
| 2.1492
| 70.81
| -0.2222
| 0.0124
| 0.2346
| 1,169.9551
| 0.121254
| -474.932337
| -474.923293
| -474.922349
| -474.96578
| 33.793
|
ON=C1CC2(O)CC12O
|
ON=C1CC2(O)CC12O
| true
|
CCC1CC2(C)CC12C
|
N=C1CC2CC12
| 129.115
| 28.3551
| -0.9138
| 4
| 3
|
125,370
| 2.4244
| 1.75699
| 1.03153
| 4.5583
| 79.98
| -0.2212
| -0.0301
| 0.1911
| 1,131.5025
| 0.136597
| -418.056302
| -418.047718
| -418.046774
| -418.089467
| 31.717
|
CC1=CNN=C(C)C1=O
|
Cc1c[nH]nc(C)c1=O
| false
|
CC1CCCC(C)C1C
|
O=c1cc[nH]nc1
| 124.143
| 34.3317
| 0.38674
| 2
| 1
|
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