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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
18,169
| 3.59413
| 1.62315
| 1.40742
| 1.5947
| 71.6
| -0.2291
| 0.068
| 0.2971
| 973.7368
| 0.165229
| -365.002756
| -364.994585
| -364.993641
| -365.035242
| 30.351
|
COC1CN2C(C)C12
|
COC1CN2C(C)C12
| true
|
CCC1CC2C(C)C12
|
C1CN2CC12
| 113.16
| 30.753
| 0.0877
| 2
| 0
|
127,604
| 5.63007
| 0.97436
| 0.83499
| 2.6988
| 77.26
| -0.2131
| -0.0004
| 0.2127
| 1,335.0887
| 0.126638
| -430.257481
| -430.249009
| -430.248065
| -430.291904
| 29.744
|
CN1N=CC(NC=N)=N1
|
Cn1ncc(NC=N)n1
| false
|
CCCC1CCC(C)C1
|
c1cn[nH]n1
| 125.135
| 33.4094
| -0.16593
| 4
| 2
|
26,692
| 2.30704
| 1.61138
| 0.95929
| 1.9525
| 69.8
| -0.1873
| 0.0329
| 0.2203
| 1,175.4841
| 0.1231
| -475.044136
| -475.034776
| -475.033832
| -475.077778
| 34.23
|
CC1=C(O)C(O)=C(N)O1
|
Cc1oc(N)c(O)c1O
| false
|
CC1CC(C)C(C)C1C
|
c1ccoc1
| 129.115
| 31.187
| 0.58142
| 4
| 3
|
120,775
| 3.17389
| 0.84276
| 0.73945
| 2.6653
| 78.98
| -0.252
| 0.0822
| 0.3341
| 1,578.1254
| 0.181791
| -424.181555
| -424.171971
| -424.171027
| -424.216823
| 34.995
|
OCCC1CC1C1CO1
|
OCCC1CC1C1CO1
| true
|
CCCC1CC1C1CC1
|
C1CC1C1CO1
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
35,268
| 3.30203
| 0.90953
| 0.80524
| 0.7164
| 86.16
| -0.2312
| 0.0492
| 0.2804
| 1,474.9892
| 0.169734
| -365.929616
| -365.920418
| -365.919474
| -365.964284
| 34.554
|
C#CC1CC1CN1CC1
|
C#CC1CC1CN1CC1
| true
|
CCC1CC1CC1CC1
|
C1CC1CN1CC1
| 121.183
| 36.87
| 0.5713
| 1
| 0
|
117,532
| 2.10264
| 0.99354
| 0.70769
| 0.8873
| 88.24
| -0.2564
| 0.0523
| 0.3087
| 1,645.6973
| 0.202335
| -388.259346
| -388.247889
| -388.246945
| -388.296203
| 41.473
|
CC(C)C(CCO)C#C
|
C#CC(CCO)C(C)C
| false
|
CCCC(CC)C(C)C
| 126.199
| 38.8638
| 1.2742
| 1
| 1
|
|
41,612
| 3.92086
| 1.26916
| 1.16167
| 1.5427
| 74.61
| -0.2404
| 0.0806
| 0.321
| 1,109.7231
| 0.160674
| -422.985114
| -422.977511
| -422.976567
| -423.017837
| 29.294
|
C1CC2C1C21COCO1
|
C1OCC2(O1)C1CCC12
| false
|
C1CCC2(C1)C1CCC12
|
C1OCC2(O1)C1CCC12
| 126.155
| 30.849
| 0.7693
| 2
| 0
|
86,023
| 3.09947
| 1.16675
| 1.09875
| 5.8552
| 78.71
| -0.2307
| 0.0061
| 0.2368
| 1,195.4435
| 0.147841
| -398.154424
| -398.145371
| -398.144427
| -398.188324
| 32.749
|
CN1CC(C)(N=C1)C#N
|
CN1C=NC(C)(C#N)C1
| false
|
CCC1(C)CCC(C)C1
|
C1=NCCN1
| 123.159
| 35.14
| 0.24238
| 3
| 0
|
43,375
| 3.43659
| 1.1768
| 0.91513
| 3.816
| 80.25
| -0.233
| -0.0471
| 0.1859
| 1,242.2777
| 0.135097
| -384.690953
| -384.68241
| -384.681466
| -384.725056
| 31.569
|
O=C1C=CCC1CC#C
|
C#CCC1CC=CC1=O
| false
|
CCCC1CCCC1C
|
O=C1C=CCC1
| 120.151
| 35.704
| 1.1549
| 1
| 0
|
105,007
| 2.44422
| 1.26806
| 1.03599
| 1.7031
| 76.81
| -0.2562
| 0.0259
| 0.2821
| 1,238.0827
| 0.155625
| -422.964444
| -422.954339
| -422.953395
| -422.999756
| 36.924
|
CCC1(CO1)C(O)C#C
|
C#CC(O)C1(CC)CO1
| false
|
CCC(C)C1(CC)CC1
|
C1CO1
| 126.155
| 33.8138
| 0.1595
| 2
| 1
|
43,080
| 2.62566
| 2.04631
| 1.72452
| 2.9233
| 69.87
| -0.2312
| -0.0208
| 0.2105
| 859.1978
| 0.139386
| -421.843545
| -421.837397
| -421.836453
| -421.873908
| 25.819
|
O=C1C2CC3CC1OC23
|
O=C1C2CC3CC1C3O2
| false
|
CC1C2CC3CC1C3C2
|
O=C1C2CC3CC1C3O2
| 124.139
| 29.882
| 0.3627
| 2
| 0
|
13,440
| 3.59425
| 1.19612
| 1.08911
| 4.0207
| 68.83
| -0.2405
| -0.0146
| 0.2259
| 1,144.408
| 0.15108
| -384.929392
| -384.920194
| -384.91925
| -384.96428
| 32.218
|
CC1C(O)C1CC=O
|
CC1C(O)C1CC=O
| true
|
CCCC1C(C)C1C
|
C1CC1
| 114.144
| 29.3418
| 0.2022
| 2
| 1
|
74,235
| 2.62825
| 1.29721
| 0.94437
| 5.673
| 76.27
| -0.2649
| -0.0434
| 0.2215
| 1,226.5714
| 0.123335
| -400.798635
| -400.790096
| -400.789152
| -400.832669
| 30.857
|
CC1=CC(C#N)C(=O)C1
|
CC1=CC(C#N)C(=O)C1
| true
|
CCC1CC(C)CC1C
|
O=C1CC=CC1
| 121.139
| 32.484
| 1.04528
| 2
| 0
|
769
| 10.01649
| 3.90958
| 2.81885
| 2.3205
| 40.14
| -0.2385
| -0.0191
| 0.2194
| 425.7517
| 0.064539
| -313.573888
| -313.56915
| -313.568206
| -313.6017
| 16.955
|
NC1=NNN=N1
|
Nc1nn[nH]n1
| false
|
CC1CCCC1
|
c1nn[nH]n1
| 85.07
| 18.5901
| -1.2181
| 4
| 2
|
112,630
| 2.94901
| 0.96779
| 0.76079
| 0.136
| 96.8
| -0.2145
| 0.0391
| 0.2535
| 1,617.5915
| 0.228042
| -352.395626
| -352.385066
| -352.384121
| -352.431094
| 39.346
|
CCC1CC(C)=C(C)C1
|
CCC1CC(C)=C(C)C1
| true
|
CCC1CC(C)C(C)C1
|
C1=CCCC1
| 124.227
| 41.389
| 3.1428
| 0
| 0
|
12,380
| 2.93263
| 2.0219
| 1.29338
| 3.2187
| 71.53
| -0.2222
| -0.0117
| 0.2106
| 968.746
| 0.167054
| -365.089682
| -365.08182
| -365.080876
| -365.121781
| 29.895
|
CC1CCNCC1=O
|
CC1CCNCC1=O
| true
|
CC1CCCCC1C
|
O=C1CCCNC1
| 113.16
| 31.6577
| 0.1849
| 2
| 1
|
66,766
| 2.52554
| 2.28335
| 1.8377
| 1.0062
| 74.34
| -0.2281
| 0.013
| 0.2411
| 831.1241
| 0.137836
| -384.63971
| -384.633407
| -384.632463
| -384.669798
| 27.414
|
OC12C3C4C3C1C=CC24
|
OC12C3C=CC1C1C3C12
| false
|
CC12C3CCC1C1C3C12
|
C1=CC2C3C1C1C2C31
| 120.151
| 31.5398
| 0.4091
| 1
| 1
|
127,957
| 2.46794
| 1.62599
| 0.99225
| 1.4515
| 82.21
| -0.2253
| -0.0635
| 0.1618
| 1,166.589
| 0.136395
| -414.173478
| -414.164982
| -414.164038
| -414.20654
| 31.212
|
CN=C1NN=NC=C1C
|
CN=c1[nH]nncc1C
| false
|
CCC1CCCCC1C
|
N=c1ccnn[nH]1
| 124.147
| 32.6067
| -0.35638
| 3
| 1
|
42,637
| 2.81251
| 1.78267
| 1.30655
| 3.3724
| 69.22
| -0.2358
| -0.0196
| 0.2161
| 933.3907
| 0.087192
| -419.32931
| -419.322248
| -419.321304
| -419.360784
| 27.426
|
O=C1C2C3OC1(C#C)C23
|
C#CC12OC3C(C1=O)C32
| false
|
CCC12CC3C(C1C)C32
|
O=C1C2OC3C1C23
| 120.107
| 28.424
| -0.4141
| 2
| 0
|
95,388
| 2.49805
| 1.76882
| 1.28082
| 2.6429
| 69.3
| -0.2518
| 0.0568
| 0.3086
| 1,016.5373
| 0.161946
| -460.173959
| -460.166206
| -460.165261
| -460.207097
| 29.815
|
OC1COC2OCCC12
|
OC1COC2OCCC12
| true
|
CC1CCC2CCCC12
|
C1CC2CCOC2O1
| 130.143
| 29.8058
| -0.2599
| 3
| 1
|
14,682
| 11.23179
| 0.63299
| 0.62545
| 3.1312
| 76.48
| -0.2499
| 0.0157
| 0.2656
| 1,755.4421
| 0.13908
| -363.820534
| -363.810911
| -363.809967
| -363.856198
| 32.379
|
COC=NCCC#C
|
C#CCCN=COC
| false
|
CCCCCCCC
| 111.144
| 33.818
| 0.6844
| 2
| 0
|
|
8,865
| 2.30058
| 1.76796
| 1.43343
| 2.0349
| 67.77
| -0.2504
| -0.0633
| 0.187
| 978.8033
| 0.126376
| -383.706337
| -383.69693
| -383.695986
| -383.740973
| 32.315
|
COC(C)C(=O)C#C
|
C#CC(=O)C(C)OC
| false
|
CCC(C)C(C)CC
| 112.128
| 30.311
| 0.2236
| 2
| 0
|
|
133,611
| 3.02768
| 1.22054
| 1.09228
| 1.3386
| 56.76
| -0.2616
| 0.0725
| 0.3341
| 1,097.6875
| 0.122225
| -569.404112
| -569.396135
| -569.395191
| -569.437796
| 29.028
|
FC(F)(F)C1CCOC1
|
FC(F)(F)C1CCOC1
| true
|
CC(C)(C)C1CCCC1
|
C1CCOC1
| 140.104
| 24.981
| 1.5852
| 1
| 0
|
46,182
| 1.90187
| 1.67203
| 1.29387
| 3.5086
| 70.28
| -0.2677
| -0.0111
| 0.2566
| 1,034.6301
| 0.086278
| -419.366455
| -419.358002
| -419.357058
| -419.399709
| 30.629
|
O=C1OCC1(C#C)C#C
|
C#CC1(C#C)COC1=O
| false
|
CCC1(CC)CCC1C
|
O=C1CCO1
| 120.107
| 31.058
| -0.204
| 2
| 0
|
79,687
| 2.7591
| 1.52971
| 1.23318
| 2.807
| 66.81
| -0.2505
| -0.0338
| 0.2167
| 1,005.5807
| 0.111089
| -457.684991
| -457.677593
| -457.676649
| -457.716888
| 28.615
|
OC1C2C3OC3C12C=O
|
O=CC12C(O)C1C1OC12
| false
|
CCC12C(C)C1C1CC12
|
C1C2C1C1OC21
| 126.111
| 26.6548
| -1.0566
| 3
| 1
|
113,924
| 3.33747
| 0.76473
| 0.75459
| 2.814
| 79.42
| -0.247
| 0.0585
| 0.3055
| 1,640.6129
| 0.193633
| -441.45639
| -441.446202
| -441.445258
| -441.492349
| 37.623
|
CC(O)CC1NC1CO
|
CC(O)CC1NC1CO
| true
|
CCC1CC1CC(C)C
|
C1CN1
| 131.175
| 34.0953
| -0.91
| 3
| 3
|
78,993
| 2.81162
| 1.96659
| 1.53327
| 1.9626
| 70.21
| -0.2194
| 0.0652
| 0.2846
| 889.8484
| 0.136539
| -421.742317
| -421.735458
| -421.734514
| -421.773061
| 28.947
|
OC1C2C3C4C3C2(O)C14
|
OC1C2C3C4C1C2(O)C34
| false
|
CC1C2C3C4C1C2(C)C34
|
C1C2C3C1C1C2C31
| 124.139
| 28.4066
| -0.7862
| 2
| 2
|
69,451
| 2.94243
| 1.12471
| 1.07029
| 3.0115
| 82.76
| -0.2424
| -0.0176
| 0.2248
| 1,251.9501
| 0.182643
| -387.109623
| -387.100809
| -387.099865
| -387.1434
| 33.645
|
CC12CC1C(CC2)C=O
|
CC12CCC(C=O)C1C2
| false
|
CCC1CCC2(C)CC12
|
C1CC2CC2C1
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
66,116
| 2.67318
| 1.47109
| 1.32133
| 3.3589
| 75.06
| -0.2467
| 0.021
| 0.2677
| 1,041.6317
| 0.149845
| -398.114937
| -398.10686
| -398.105916
| -398.147318
| 31.393
|
NC1(CCN2CC12)C#N
|
N#CC1(N)CCN2CC21
| false
|
CCC1(C)CCC2CC21
|
C1CC2CN2C1
| 123.159
| 32.5094
| -0.70462
| 3
| 1
|
110,339
| 2.91784
| 1.19891
| 1.02879
| 2.3531
| 80.4
| -0.2253
| -0.0199
| 0.2053
| 1,264.8351
| 0.169401
| -403.122573
| -403.113325
| -403.112381
| -403.156911
| 34.158
|
CCN1C2C1C(=O)C2C
|
CCN1C2C(=O)C(C)C21
| false
|
CCC1C2C(C)C(C)C12
|
O=C1CC2NC12
| 125.171
| 34.127
| 0.2779
| 2
| 0
|
66,176
| 3.4314
| 1.0922
| 0.98025
| 4.205
| 68.66
| -0.2476
| 0
| 0.2476
| 1,225.6155
| 0.147418
| -476.222522
| -476.213721
| -476.212776
| -476.256756
| 32.297
|
OC1(CNC=O)COC1
|
O=CNCC1(O)COC1
| false
|
CCCCC1(C)CCC1
|
C1COC1
| 131.131
| 29.8355
| -1.5063
| 3
| 2
|
108,435
| 2.28405
| 1.71145
| 1.2102
| 4.8796
| 71.16
| -0.2379
| 0.007
| 0.2449
| 1,077.296
| 0.147808
| -439.082061
| -439.073711
| -439.072767
| -439.115095
| 31.194
|
CCC12NCC1OC2=O
|
CCC12NCC1OC2=O
| true
|
CCC12CCC1CC2C
|
O=C1OC2CNC12
| 127.143
| 30.9047
| -0.3362
| 3
| 1
|
88,629
| 3.50834
| 1.12217
| 1.03585
| 2.3469
| 79.24
| -0.2177
| 0.0748
| 0.2925
| 1,235.8378
| 0.170965
| -403.059009
| -403.050665
| -403.049721
| -403.092542
| 31.834
|
CN1CC1C1C2COC12
|
CN1CC1C1C2COC21
| false
|
CC1CC1C1C2CCC21
|
C1NC1C1C2COC21
| 125.171
| 33.138
| -0.0548
| 2
| 0
|
108,551
| 3.11875
| 1.3591
| 1.18709
| 0.2103
| 88.34
| -0.2453
| 0.0915
| 0.3368
| 1,175.5609
| 0.208064
| -351.147951
| -351.139811
| -351.138866
| -351.180309
| 33.178
|
CCC12CCC3CC1C23
|
CCC12CCC3CC1C32
| false
|
CCC12CCC3CC1C32
|
C1CC2C3CC1C23
| 122.211
| 37.045
| 2.4425
| 0
| 0
|
132,623
| 3.15723
| 1.42932
| 0.98571
| 2.2149
| 71.76
| -0.1948
| -0.0313
| 0.1636
| 1,102.3789
| 0.102433
| -474.213431
| -474.205803
| -474.204859
| -474.24522
| 29.696
|
NC1=CN=C(N)C(F)=N1
|
Nc1cnc(N)c(F)n1
| false
|
CC1CCC(C)C(C)C1
|
c1cnccn1
| 128.11
| 30.8148
| -0.2199
| 4
| 2
|
27,388
| 2.10669
| 1.8892
| 0.99669
| 5.6526
| 64.27
| -0.2355
| -0.0146
| 0.2209
| 1,078.8981
| 0.090548
| -489.950545
| -489.943097
| -489.942153
| -489.982487
| 28.286
|
NC1=CC(=O)N=C(O)O1
|
Nc1cc(=O)nc(O)o1
| false
|
CC1CC(C)CC(C)C1
|
O=c1ccocn1
| 128.087
| 28.8502
| -0.6774
| 5
| 2
|
55,324
| 2.47284
| 1.33478
| 0.95892
| 3.8516
| 79.99
| -0.2389
| 0.0257
| 0.2646
| 1,250.8059
| 0.145474
| -401.930967
| -401.921326
| -401.920382
| -401.966387
| 33.937
|
CC(=O)N1CCC1C#C
|
C#CC1CCN1C(C)=O
| false
|
CCC1CCC1C(C)C
|
C1CNC1
| 123.155
| 34.625
| 0.2404
| 1
| 0
|
41,235
| 3.37668
| 1.86443
| 1.73072
| 2.3608
| 73.08
| -0.2422
| 0.0667
| 0.3089
| 854.2416
| 0.151837
| -401.881951
| -401.876081
| -401.875137
| -401.911774
| 25.696
|
C1OC2C3C4CC12CN34
|
C1OC2C3C4CC12CN43
| false
|
C1CC23CC4C(C2)C4C13
|
C1OC2C3C4CC12CN43
| 123.155
| 31.072
| -0.1583
| 2
| 0
|
2,877
| 6.67654
| 1.91669
| 1.58965
| 4.0748
| 62.51
| -0.2595
| 0.0069
| 0.2663
| 752.3547
| 0.115459
| -287.470402
| -287.464209
| -287.463265
| -287.500616
| 22.819
|
N#CC1CC=CC1
|
N#CC1CC=CC1
| true
|
CCC1CCCC1
|
C1=CCCC1
| 93.129
| 27.477
| 1.47618
| 1
| 0
|
42,296
| 2.65528
| 1.49816
| 0.96955
| 2.0147
| 71.93
| -0.2674
| -0.0607
| 0.2067
| 1,134.359
| 0.099513
| -436.695008
| -436.686613
| -436.685669
| -436.728708
| 29.618
|
O=C(C#C)N1CCC1=O
|
C#CC(=O)N1CCC1=O
| false
|
CCC(C)C1CCC1C
|
O=C1CCN1
| 123.111
| 30.17
| -0.6215
| 2
| 0
|
37,526
| 3.69007
| 1.92901
| 1.68737
| 1.8378
| 72.84
| -0.2287
| 0.0726
| 0.3013
| 843.2369
| 0.15237
| -401.897477
| -401.891811
| -401.890867
| -401.92723
| 24.705
|
C1C2C3C4OCC2C4N13
|
C1OC2C3C1C1CN3C12
| false
|
C1CC2C3C1C1CC3C12
|
C1OC2C3C1C1CN3C12
| 123.155
| 31.002
| -0.3024
| 2
| 0
|
19,172
| 3.39895
| 2.01638
| 1.50594
| 1.8271
| 62.4
| -0.246
| -0.0116
| 0.2343
| 837.8297
| 0.118135
| -399.731098
| -399.724006
| -399.723061
| -399.76214
| 27.23
|
CN1C2C(O)C1C2=O
|
CN1C2C(=O)C1C2O
| false
|
CC1C2C(C)C1C2C
|
O=C1C2CC1N2
| 113.116
| 26.3528
| -1.3874
| 3
| 1
|
66,505
| 3.36929
| 1.92544
| 1.7271
| 0.7913
| 76.23
| -0.1917
| -0.0743
| 0.1174
| 835.9422
| 0.13624
| -384.533327
| -384.526791
| -384.525847
| -384.563606
| 28.073
|
OC12C3C1C1=CC3C2C1
|
OC12C3CC4=CC3C1C42
| false
|
CC12C3CC4CC3C1C42
|
C1=C2CC3C1C1C2C31
| 120.151
| 31.6098
| 0.5532
| 1
| 1
|
87,566
| 2.46319
| 1.4407
| 1.24347
| 1.6749
| 82.49
| -0.2465
| 0.0865
| 0.3331
| 1,147.3368
| 0.181121
| -387.041377
| -387.03245
| -387.031506
| -387.07465
| 34.447
|
CC1CC11C2OC2C1C
|
CC1CC12C(C)C1OC12
| false
|
CC1CC12C(C)C1CC12
|
C1CC12CC1OC12
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
24,493
| 3.93184
| 1.70018
| 1.18694
| 3.9499
| 81.9
| -0.2164
| -0.0228
| 0.1936
| 967.4076
| 0.117814
| -379.762053
| -379.75592
| -379.754975
| -379.792261
| 25.319
|
N1C=CC2=C1C=CC=N2
|
c1cnc2cc[nH]c2c1
| false
|
C1CCC2CCCC2C1
|
c1cnc2cc[nH]c2c1
| 118.139
| 36.0937
| 1.5629
| 1
| 1
|
116,876
| 3.43705
| 0.60912
| 0.54925
| 1.9418
| 81.02
| -0.2551
| 0.0095
| 0.2647
| 2,008.0025
| 0.13157
| -421.72854
| -421.717834
| -421.71689
| -421.766486
| 36.309
|
COCC#CC(O)C#C
|
C#CC(O)C#CCOC
| false
|
CCCCCC(C)CC
| 124.139
| 34.4918
| -0.3697
| 2
| 1
|
|
132,395
| 1.76241
| 1.76231
| 0.88118
| 0.0004
| 60.13
| -0.2584
| -0.0112
| 0.2472
| 1,126.2867
| 0.075931
| -529.903101
| -529.896388
| -529.895444
| -529.934465
| 25.99
|
FC1=CC(F)=CC(F)=C1
|
Fc1cc(F)cc(F)c1
| false
|
CC1CC(C)CC(C)C1
|
c1ccccc1
| 132.084
| 26.316
| 2.1039
| 0
| 0
|
94,230
| 3.23765
| 0.99867
| 0.91849
| 4.4234
| 72.18
| -0.2437
| -0.0207
| 0.223
| 1,318.9939
| 0.155515
| -460.150338
| -460.140306
| -460.139361
| -460.186184
| 35.312
|
CC1(CC=O)OCC1O
|
CC1(CC=O)OCC1O
| true
|
CCCC1(C)CCC1C
|
C1COC1
| 130.143
| 31.0448
| -0.2748
| 3
| 1
|
27,860
| 2.08692
| 2.01256
| 1.02453
| 6.1166
| 65.25
| -0.248
| -0.0175
| 0.2305
| 1,058.0592
| 0.090157
| -486.166465
| -486.158038
| -486.157094
| -486.199976
| 29.836
|
NC1=NC(N)=NC(=O)O1
|
Nc1nc(N)oc(=O)n1
| false
|
CC1CC(C)CC(C)C1
|
O=c1ncnco1
| 128.091
| 29.3928
| -1.4058
| 6
| 2
|
90,658
| 4.09774
| 1.02355
| 0.96518
| 3.1864
| 78.05
| -0.2441
| -0.0225
| 0.2216
| 1,280.0953
| 0.156952
| -423.001679
| -422.992696
| -422.991752
| -423.035145
| 33.524
|
CC1OC2C1C2(C)C=O
|
CC1OC2C1C2(C)C=O
| true
|
CCC1(C)C2CC(C)C21
|
C1OC2CC12
| 126.155
| 31.996
| 0.6087
| 2
| 0
|
130,339
| 3.26908
| 1.64877
| 1.10606
| 10.68
| 75.34
| -0.1651
| -0.0189
| 0.1463
| 1,006.2167
| 0.103291
| -432.757427
| -432.750275
| -432.749331
| -432.789368
| 26.682
|
[NH3+][C-]1C=CC2=NON=C12
|
[NH3+][c-]1ccc2nonc21
| false
|
CC1CCC2CCCC12
|
[c-]1ccc2nonc12
| 123.115
| 29.9451
| -0.1849
| 3
| 1
|
110,909
| 3.03774
| 1.42404
| 1.1977
| 2.7549
| 69.77
| -0.25
| 0.0663
| 0.3163
| 1,072.1072
| 0.161358
| -460.132053
| -460.124431
| -460.123487
| -460.163994
| 30.74
|
OCC1C2CC(O2)C1O
|
OCC1C2CC(O2)C1O
| true
|
CCC1C2CC(C2)C1C
|
C1CC2CC1O2
| 130.143
| 29.8606
| -0.8731
| 3
| 2
|
20,303
| 4.82343
| 1.35276
| 1.32533
| 1.9614
| 71.8
| -0.2503
| 0.0877
| 0.338
| 998.6737
| 0.154767
| -347.74455
| -347.737444
| -347.7365
| -347.776347
| 27.277
|
C1OC1C1C2CCC12
|
C1OC1C1C2CCC21
| false
|
C1CC1C1C2CCC21
|
C1OC1C1C2CCC21
| 110.156
| 29.444
| 1.0412
| 1
| 0
|
46,045
| 3.61608
| 1.02334
| 0.90336
| 3.7933
| 79.12
| -0.2359
| 0.0385
| 0.2744
| 1,333.9284
| 0.173013
| -403.185665
| -403.177286
| -403.176342
| -403.219246
| 31.988
|
O=C1CC(CN1)C1CC1
|
O=C1CC(C2CC2)CN1
| false
|
CC1CCC(C2CC2)C1
|
O=C1CC(C2CC2)CN1
| 125.171
| 33.8407
| 0.5325
| 1
| 1
|
30,176
| 4.40246
| 1.31724
| 1.07064
| 2.8856
| 70.41
| -0.2042
| 0
| 0.2042
| 1,094.5456
| 0.126197
| -437.904745
| -437.897488
| -437.896544
| -437.937057
| 27.376
|
CC1CC2=C(O1)N=CO2
|
CC1Cc2ocnc2O1
| false
|
CC1CC2CCCC2C1
|
c1nc2c(o1)CCO2
| 125.127
| 30.297
| 0.998
| 3
| 0
|
114,067
| 2.79629
| 1.18715
| 1.00121
| 1.7526
| 83.65
| -0.2018
| 0.0775
| 0.2792
| 1,306.9649
| 0.191996
| -404.305867
| -404.295951
| -404.295007
| -404.340163
| 37.556
|
CCN1CC2(O)CC12C
|
CCN1CC2(O)CC12C
| true
|
CCC1CC2(C)CC12C
|
C1NC2CC12
| 127.187
| 35.2188
| 0.2154
| 2
| 1
|
126,888
| 6.26038
| 0.83099
| 0.75013
| 1.9903
| 67.01
| -0.2407
| 0.0188
| 0.2595
| 1,473.3767
| 0.111376
| -491.067885
| -491.05942
| -491.058475
| -491.102262
| 30.018
|
CCN=C1ON=C(O)O1
|
CCN=c1onc(O)o1
| false
|
CCCC1CCC(C)C1
|
N=c1ocno1
| 130.103
| 26.5378
| -0.1062
| 5
| 1
|
36,793
| 7.62534
| 0.5013
| 0.49096
| 1.3019
| 86.68
| -0.2541
| 0.0347
| 0.2888
| 2,234.9934
| 0.179912
| -387.027311
| -387.01703
| -387.016086
| -387.063989
| 36.56
|
C#CCOCCC1CC1
|
C#CCOCCC1CC1
| true
|
CCCCCCC1CC1
|
C1CC1
| 124.183
| 36.993
| 1.4363
| 1
| 0
|
25,790
| 4.33936
| 1.10834
| 0.88368
| 4.706
| 68.18
| -0.2155
| -0.0394
| 0.176
| 1,224.3804
| 0.101666
| -470.064031
| -470.055569
| -470.054625
| -470.097521
| 30.56
|
NC(=O)C1=NC(N)=CO1
|
NC(=O)c1nc(N)co1
| false
|
CC1CCC(C(C)C)C1
|
c1cocn1
| 127.103
| 29.4333
| -0.6443
| 4
| 2
|
94,195
| 2.71533
| 1.2764
| 1.11355
| 1.2739
| 84.72
| -0.2481
| 0.0693
| 0.3174
| 1,238.6272
| 0.205058
| -388.268705
| -388.259259
| -388.258314
| -388.302472
| 37.169
|
CC1CCC1(O)C1CC1
|
CC1CCC1(O)C1CC1
| true
|
CC1CCC1(C)C1CC1
|
C1CC(C2CC2)C1
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
98,447
| 3.04257
| 1.10323
| 1.03437
| 1.7018
| 79.21
| -0.2611
| 0.0176
| 0.2787
| 1,297.9244
| 0.181142
| -424.256026
| -424.246081
| -424.245137
| -424.291708
| 35.728
|
COC(=O)C1(C)CCC1
|
COC(=O)C1(C)CCC1
| true
|
CCC(C)C1(C)CCC1
|
C1CCC1
| 128.171
| 33.974
| 1.3496
| 2
| 0
|
121,662
| 3.72274
| 0.68151
| 0.60653
| 2.986
| 72.95
| -0.2509
| -0.0262
| 0.2246
| 1,802.8301
| 0.15633
| -460.147129
| -460.137029
| -460.136084
| -460.183847
| 34.782
|
OCCCC(=O)C1CO1
|
O=C(CCCO)C1CO1
| false
|
CCCCC(C)C1CC1
|
C1CO1
| 130.143
| 31.0668
| -0.2732
| 3
| 1
|
90,880
| 3.23754
| 1.5557
| 1.41599
| 1.653
| 81.11
| -0.2402
| 0.0898
| 0.3299
| 1,021.2743
| 0.185533
| -387.062755
| -387.05558
| -387.054636
| -387.093993
| 30.017
|
CC1OC2C3CC(C3)C12
|
CC1OC2C3CC(C3)C12
| true
|
CC1CC2C3CC(C3)C12
|
C1C2CC1C1OCC21
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
56,237
| 3.61509
| 0.87776
| 0.74846
| 9.1685
| 73.88
| -0.2311
| 0.0069
| 0.238
| 1,486.8377
| 0.15942
| -456.402603
| -456.393064
| -456.39212
| -456.437443
| 35.03
|
NC(=[NH2+])CCCC([O-])=O
|
NC(=[NH2+])CCCC(=O)[O-]
| false
|
CC(C)CCCC(C)C
| 130.147
| 29.9778
| -2.9771
| 2
| 2
|
|
95,514
| 2.1626
| 1.70914
| 1.22971
| 1.5791
| 80.27
| -0.2477
| 0.0186
| 0.2663
| 1,115.49
| 0.181176
| -424.236416
| -424.227075
| -424.226131
| -424.269642
| 36.362
|
CC1OCC=CC1(C)O
|
CC1OCC=CC1(C)O
| true
|
CC1CCCCC1(C)C
|
C1=CCOCC1
| 128.171
| 35.1778
| 0.7123
| 2
| 1
|
96,708
| 2.92257
| 0.90561
| 0.7728
| 2.9364
| 85.73
| -0.2233
| -0.065
| 0.1583
| 1,565.6845
| 0.178961
| -420.41845
| -420.407347
| -420.406403
| -420.455105
| 39.04
|
CN=C(NC(C)C)C=O
|
CN=C(C=O)NC(C)C
| false
|
CCC(CC)CC(C)C
| 128.175
| 37.6947
| 0.2116
| 2
| 1
|
|
119,184
| 1.92238
| 1.16446
| 0.83886
| 3.4629
| 80.46
| -0.2673
| 0.0334
| 0.3007
| 1,434.9223
| 0.169535
| -403.151559
| -403.141372
| -403.140428
| -403.187089
| 36.552
|
CC1CC1(CCO)C#N
|
CC1CC1(C#N)CCO
| false
|
CCCC1(CC)CC1C
|
C1CC1
| 125.171
| 33.5298
| 0.91858
| 2
| 1
|
85,059
| 2.33265
| 1.5525
| 1.20775
| 2.0167
| 76.09
| -0.2593
| 0.0183
| 0.2776
| 1,120.8057
| 0.171192
| -440.313788
| -440.304675
| -440.303731
| -440.34722
| 34.762
|
CC1OC(=N)C(O)C1C
|
CC1OC(=N)C(O)C1C
| true
|
CC1CC(C)C(C)C1C
|
N=C1CCCO1
| 129.159
| 33.4445
| 0.37937
| 3
| 2
|
93,083
| 2.24735
| 1.58846
| 0.9706
| 2.041
| 71.76
| -0.2438
| -0.0244
| 0.2194
| 1,160.2135
| 0.137755
| -455.181531
| -455.173289
| -455.172345
| -455.214849
| 30.718
|
OC1CN=CNC(=O)C1
|
O=C1CC(O)CN=CN1
| false
|
CC1CCCCC(C)C1
|
O=C1CCCN=CN1
| 128.131
| 32.1255
| -1.1045
| 3
| 2
|
76,704
| 2.87559
| 1.19703
| 0.99107
| 2.3538
| 77.49
| -0.2366
| 0.0156
| 0.2522
| 1,248.9974
| 0.156051
| -422.954444
| -422.944549
| -422.943605
| -422.989329
| 36.179
|
CC1C(O)C1OCC#C
|
C#CCOC1C(C)C1O
| false
|
CCCCC1C(C)C1C
|
C1CC1
| 126.155
| 33.7438
| 0.0154
| 2
| 1
|
33,494
| 2.56975
| 1.1076
| 0.91481
| 0.5898
| 88.77
| -0.2399
| 0.0558
| 0.2957
| 1,376.7352
| 0.181114
| -349.896213
| -349.886804
| -349.885859
| -349.930764
| 36.066
|
C#CC1(CC2CC2)CC1
|
C#CC1(CC2CC2)CC1
| true
|
CCC1(CC2CC2)CC1
|
C1CC1CC1CC1
| 120.195
| 37.841
| 2.1999
| 0
| 0
|
122,923
| 5.01353
| 0.50565
| 0.47339
| 0.3621
| 82.16
| -0.2636
| 0.0328
| 0.2963
| 2,254.4281
| 0.179144
| -424.182856
| -424.17163
| -424.170686
| -424.220211
| 39.528
|
OCCCCC(O)C#C
|
C#CC(O)CCCCO
| false
|
CCCCCC(C)CC
| 128.171
| 35.7766
| 0.1431
| 2
| 2
|
|
103,015
| 1.98304
| 1.45742
| 1.13561
| 5.6342
| 69.66
| -0.2418
| 0.0172
| 0.259
| 1,143.0435
| 0.135197
| -455.116825
| -455.107268
| -455.106324
| -455.151005
| 34.893
|
NCC1(C#N)C(O)C1O
|
N#CC1(CN)C(O)C1O
| false
|
CCC1(CC)C(C)C1C
|
C1CC1
| 128.131
| 29.114
| -1.80952
| 4
| 3
|
86,470
| 2.3111
| 1.30735
| 0.9685
| 5.0718
| 77.71
| -0.3237
| -0.0088
| 0.3149
| 1,242.3072
| 0.135744
| -380.889028
| -380.88018
| -380.879236
| -380.922772
| 32.341
|
CC1CC(C1)(C#N)C#N
|
CC1CC(C#N)(C#N)C1
| false
|
CCC1(CC)CC(C)C1
|
C1CCC1
| 120.155
| 32.057
| 1.44986
| 2
| 0
|
97,342
| 2.82862
| 0.85548
| 0.66219
| 1.6913
| 77.69
| -0.2643
| -0.0321
| 0.2323
| 1,628.8246
| 0.122993
| -434.116709
| -434.107096
| -434.106151
| -434.152597
| 32.74
|
CN=CNC(=O)CC#N
|
CN=CNC(=O)CC#N
| true
|
CCCCC(C)CCC
| 125.131
| 32.7887
| -0.32562
| 3
| 1
|
|
35,579
| 3.21192
| 1.28139
| 1.07247
| 4.6447
| 79.11
| -0.2478
| 0.0178
| 0.2657
| 1,157.2345
| 0.162581
| -382.076442
| -382.068708
| -382.067764
| -382.109053
| 29.983
|
N#CC1NC2CCCC12
|
N#CC1NC2CCCC12
| true
|
CCC1CC2CCCC12
|
C1CC2CNC2C1
| 122.171
| 33.6657
| 0.65048
| 2
| 1
|
130,524
| 4.16451
| 1.70128
| 1.20785
| 1.761
| 68.42
| -0.2732
| -0.0864
| 0.1868
| 904.9685
| 0.080641
| -431.686647
| -431.680942
| -431.679998
| -431.716678
| 22.466
|
O1N=NC2=C1C=NC=C2
|
c1cc2nnoc2cn1
| false
|
C1CCC2CCCC2C1
|
c1cc2nnoc2cn1
| 121.099
| 29.599
| 0.6178
| 4
| 0
|
113,137
| 2.42402
| 1.18929
| 0.89362
| 2.3517
| 73.72
| -0.2686
| -0.0164
| 0.2522
| 1,268.2329
| 0.110851
| -416.742954
| -416.733822
| -416.732877
| -416.777225
| 32.843
|
OCC1NC1(C#C)C#N
|
C#CC1(C#N)NC1CO
| false
|
CCC1CC1(CC)CC
|
C1CN1
| 122.127
| 31.1865
| -1.15392
| 3
| 2
|
77,515
| 2.35182
| 1.82887
| 1.32066
| 1.5643
| 82.61
| -0.2287
| 0.0075
| 0.2362
| 1,071.7405
| 0.180311
| -387.065251
| -387.056253
| -387.055309
| -387.09789
| 35.845
|
CC1C2(C)OC1(C)C=C2
|
CC1C2(C)C=CC1(C)O2
| false
|
CC1C2(C)CCC1(C)C2
|
C1=CC2CC1O2
| 124.183
| 36.199
| 1.7399
| 1
| 0
|
6,565
| 3.08967
| 1.98908
| 1.52458
| 1.3698
| 68.21
| -0.2568
| 0.0739
| 0.3307
| 890.4348
| 0.15256
| -384.896263
| -384.88814
| -384.887196
| -384.927979
| 31.575
|
CC12CC(O)(C1)C2O
|
CC12CC(O)(C1)C2O
| true
|
CC1C2(C)CC1(C)C2
|
C1C2CC1C2
| 114.144
| 28.2976
| -0.1079
| 2
| 2
|
119,008
| 2.71685
| 1.0741
| 0.95811
| 1.6614
| 82.07
| -0.2463
| 0.0785
| 0.3249
| 1,381.5692
| 0.205375
| -425.424194
| -425.41424
| -425.413295
| -425.459458
| 36.39
|
COCC1(C)CCOC1
|
COCC1(C)CCOC1
| true
|
CCCC1(C)CCCC1
|
C1CCOC1
| 130.187
| 35.419
| 1.0594
| 2
| 0
|
29,703
| 2.45722
| 1.54261
| 0.96088
| 1.6309
| 76.78
| -0.16
| 0.0643
| 0.2244
| 1,195.8509
| 0.14754
| -435.282212
| -435.27204
| -435.271096
| -435.316996
| 36.483
|
CN1C(N)=CC(O)=C1N
|
Cn1c(N)cc(O)c1N
| false
|
CC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 127.147
| 35.9026
| -0.1049
| 4
| 3
|
110,801
| 2.27059
| 1.35014
| 1.03388
| 0.7473
| 88.17
| -0.2499
| 0.0484
| 0.2982
| 1,262.6604
| 0.181932
| -349.893645
| -349.884541
| -349.883597
| -349.92746
| 35.138
|
CCC1C2CC(C#C)C12
|
C#CC1CC2C(CC)C12
| false
|
CCC1CC2C(CC)C12
|
C1CC2CC12
| 120.195
| 37.701
| 1.9117
| 0
| 0
|
11,253
| 4.81053
| 1.39007
| 1.22576
| 3.4247
| 70.91
| -0.2409
| -0.0066
| 0.2344
| 999.3772
| 0.131693
| -342.798404
| -342.790832
| -342.789888
| -342.830443
| 28.045
|
CC1NC(C=C1)C#N
|
CC1C=CC(C#N)N1
| false
|
CCC1CCC(C)C1
|
C1=CCNC1
| 108.144
| 31.1387
| 0.42648
| 2
| 1
|
132,530
| 3.09699
| 1.31208
| 0.93223
| 0.7524
| 79.5
| -0.2487
| -0.0147
| 0.234
| 1,226.8428
| 0.135355
| -426.052023
| -426.04343
| -426.042486
| -426.086013
| 31.116
|
CC1=NC=C(C)C(F)=C1
|
Cc1cc(F)c(C)cn1
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 125.146
| 33.669
| 1.83754
| 1
| 0
|
81,575
| 3.29269
| 1.22929
| 0.99834
| 5.0744
| 70
| -0.2307
| 0.0305
| 0.2612
| 1,167.743
| 0.136994
| -455.098751
| -455.090605
| -455.089661
| -455.132136
| 31.103
|
NC(=O)C1C2NC1C2O
|
NC(=O)C1C2NC1C2O
| true
|
CC(C)C1C2CC1C2C
|
C1C2CC1N2
| 128.131
| 29.4029
| -2.1972
| 3
| 3
|
8,440
| 2.77523
| 2.1084
| 1.77199
| 2.442
| 70.98
| -0.2238
| 0.0672
| 0.2911
| 869.2935
| 0.163824
| -365.023075
| -365.014669
| -365.013724
| -365.054993
| 32.567
|
CC12CN1CC2(C)O
|
CC1(O)CN2CC21C
| false
|
CC1(C)CC2CC21C
|
C1CN2CC12
| 113.16
| 30.6018
| -0.1747
| 2
| 1
|
36,738
| 5.53132
| 0.72376
| 0.67441
| 5.2974
| 73.24
| -0.2689
| 0.0392
| 0.3081
| 1,619.4424
| 0.148067
| -439.103699
| -439.09479
| -439.093845
| -439.139107
| 30.946
|
N#CCCC1OCCO1
|
N#CCCC1OCCO1
| true
|
CCCCC1CCCC1
|
C1COCO1
| 127.143
| 30.539
| 0.66308
| 3
| 0
|
5,921
| 3.79097
| 1.39037
| 1.30708
| 0.9684
| 65.8
| -0.2696
| 0.0044
| 0.274
| 980.0083
| 0.128832
| -379.963922
| -379.955009
| -379.954064
| -379.997011
| 31.801
|
CC(C)(NC=O)C#N
|
CC(C)(C#N)NC=O
| false
|
CCCC(C)(C)CC
| 112.132
| 28.8917
| 0.03458
| 2
| 1
|
|
54,055
| 1.93882
| 1.565
| 0.93851
| 4.9302
| 73.99
| -0.2444
| -0.0045
| 0.2399
| 1,213.4059
| 0.123364
| -434.060174
| -434.050908
| -434.049964
| -434.094614
| 33.865
|
NC(=N)N(CC#C)C=O
|
C#CCN(C=O)C(=N)N
| false
|
CCCC(CC)C(C)C
| 125.131
| 33.5171
| -1.02853
| 2
| 2
|
|
18,088
| 4.91219
| 1.10495
| 1.06723
| 1.952
| 67.65
| -0.2339
| 0.074
| 0.3079
| 1,152.0041
| 0.153603
| -384.881737
| -384.873713
| -384.872769
| -384.914916
| 29.263
|
OCCC1C2COC12
|
OCCC1C2COC12
| true
|
CCCC1C2CCC12
|
C1OC2CC12
| 114.144
| 28.4228
| 0.0136
| 2
| 1
|
116,008
| 1.83167
| 1.63089
| 0.90956
| 0.8368
| 84.15
| -0.2426
| 0.0367
| 0.2793
| 1,347.5308
| 0.194778
| -404.376662
| -404.366959
| -404.366015
| -404.41149
| 35.366
|
CCC1CCN=C1OC
|
CCC1CCN=C1OC
| true
|
CCC1CCCC1CC
|
C1=NCCC1
| 127.187
| 37.709
| 1.4612
| 2
| 0
|
110,283
| 2.40262
| 1.4703
| 1.26165
| 2.9526
| 72.37
| -0.2347
| -0.0166
| 0.2181
| 1,097.8225
| 0.146073
| -439.051259
| -439.042301
| -439.041357
| -439.085057
| 32.408
|
COC1C2C(C)N2C1=O
|
COC1C(=O)N2C(C)C12
| false
|
CCC1C(C)C2C(C)C12
|
O=C1CC2CN12
| 127.143
| 30.893
| -0.3857
| 2
| 0
|
71,556
| 2.75103
| 1.48357
| 1.37492
| 2.8673
| 66.71
| -0.2457
| -0.0469
| 0.1988
| 990.4893
| 0.108906
| -457.653742
| -457.645894
| -457.64495
| -457.686271
| 29.164
|
CC12OC3C1OC23C=O
|
CC12OC3C1OC32C=O
| false
|
CCC12CC3C1CC32C
|
O1C2C3OC2C13
| 126.111
| 26.946
| -0.506
| 3
| 0
|
13,678
| 5.12547
| 0.94614
| 0.91125
| 4.4017
| 69.65
| -0.2734
| 0.0112
| 0.2845
| 1,301.7209
| 0.152424
| -384.950015
| -384.941232
| -384.940288
| -384.984503
| 30.764
|
CC1CC1COC=O
|
CC1CC1COC=O
| true
|
CCCCC1CC1C
|
C1CC1
| 114.144
| 29.287
| 0.8154
| 2
| 0
|
73,320
| 2.98832
| 2.02346
| 1.43707
| 1.117
| 75.06
| -0.2384
| 0.071
| 0.3094
| 925.7745
| 0.148207
| -401.823769
| -401.81691
| -401.815966
| -401.854516
| 28.516
|
CC12COC34CN(C13)C24
|
CC12COC34CN(C13)C24
| true
|
CC12CCC34CC(C13)C24
|
C1OC23CN4C2C1C43
| 123.155
| 31.072
| -0.1583
| 2
| 0
|
18,975
| 3.99497
| 2.13247
| 1.74207
| 0.2265
| 78.17
| -0.2795
| 0.0906
| 0.3701
| 831.6364
| 0.181448
| -311.840567
| -311.834465
| -311.833521
| -311.87036
| 26.115
|
C1C2C3CCCC2C13
|
C1CC2C3CC2C3C1
| false
|
C1CC2C3CC2C3C1
|
C1CC2C3CC2C3C1
| 108.184
| 32.428
| 2.0524
| 0
| 0
|
125,801
| 3.36211
| 1.59307
| 1.09877
| 3.177
| 64.33
| -0.2091
| -0.0014
| 0.2076
| 1,030.4016
| 0.101173
| -473.779171
| -473.771806
| -473.770862
| -473.811234
| 26.856
|
CC1=NOC2=C1OCO2
|
Cc1noc2c1OCO2
| false
|
CC1CCC2CCCC12
|
c1noc2c1OCO2
| 127.099
| 27.363
| 0.71172
| 4
| 0
|
106,913
| 4.05622
| 1.12007
| 1.0011
| 3.9845
| 75.02
| -0.2374
| -0.0491
| 0.1883
| 1,182.0525
| 0.136219
| -421.837483
| -421.829421
| -421.828477
| -421.870213
| 30.628
|
OCC12CC1C(=O)C=C2
|
O=C1C=CC2(CO)CC12
| false
|
CCC12CCC(C)C1C2
|
O=C1C=CC2CC12
| 124.139
| 31.7728
| 0.1239
| 2
| 1
|
96,980
| 2.80145
| 1.51429
| 1.07004
| 4.1788
| 74.29
| -0.2465
| -0.0617
| 0.1848
| 1,114.2054
| 0.123746
| -437.892295
| -437.884181
| -437.883237
| -437.925897
| 29.465
|
CN=C1OC2CC2C1=O
|
CN=C1OC2CC2C1=O
| true
|
CCC1CC2CC2C1C
|
N=C1OC2CC2C1=O
| 125.127
| 31.346
| 0.0025
| 3
| 0
|
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