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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
128,214
| 3.26311
| 1.41264
| 0.99191
| 4.3977
| 81.09
| -0.2028
| -0.0456
| 0.1572
| 1,142.6508
| 0.12491
| -434.04697
| -434.038483
| -434.037539
| -434.081055
| 30.683
|
CNC1=CC=NOC1=N
|
CNc1ccnoc1=N
| false
|
CCC1CCCCC1C
|
N=c1cccno1
| 125.131
| 31.9044
| 0.19577
| 4
| 2
|
33,773
| 3.86013
| 1.43063
| 1.2428
| 2.1546
| 74.46
| -0.2478
| 0.005
| 0.2528
| 1,000.8002
| 0.125345
| -400.705326
| -400.698267
| -400.697323
| -400.736497
| 28.632
|
C#CC12CC(C1)OC=N2
|
C#CC12CC(C1)OC=N2
| true
|
CCC12CCCC(C1)C2
|
C1=NC2CC(C2)O1
| 121.139
| 34.163
| 0.5793
| 2
| 0
|
84,911
| 2.83299
| 1.37309
| 1.08184
| 4.0657
| 70.04
| -0.2498
| -0.0269
| 0.2229
| 1,118.625
| 0.135068
| -458.964165
| -458.955738
| -458.954794
| -458.997511
| 31.058
|
OC1C=CCOC1C=O
|
O=CC1OCC=CC1O
| false
|
CCC1CCCCC1C
|
C1=CCOCC1
| 128.127
| 30.9508
| -0.4988
| 3
| 1
|
95,199
| 2.18204
| 1.90045
| 1.39268
| 3.2372
| 68.25
| -0.2351
| -0.0254
| 0.2097
| 972.9756
| 0.136839
| -458.956906
| -458.949271
| -458.948327
| -458.988938
| 29.834
|
OC1COC2CC2C1=O
|
O=C1C(O)COC2CC12
| false
|
CC1CCC2CC2C1C
|
O=C1CCOC2CC12
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
65,574
| 3.24865
| 1.21095
| 1.16719
| 0.6495
| 87.41
| -0.255
| 0.06
| 0.315
| 1,176.4894
| 0.18259
| -349.92377
| -349.915033
| -349.914089
| -349.956548
| 34.978
|
CC1(CC2CC2C1)C#C
|
C#CC1(C)CC2CC2C1
| false
|
CCC1(C)CC2CC2C1
|
C1CC2CC2C1
| 120.195
| 37.771
| 2.0558
| 0
| 0
|
111,467
| 2.71831
| 1.42679
| 1.05181
| 3.8542
| 78.64
| -0.2354
| -0.0131
| 0.2223
| 1,188.9115
| 0.171642
| -403.161486
| -403.152966
| -403.152021
| -403.194926
| 32.587
|
CCC1C2NC2CC1=O
|
CCC1C(=O)CC2NC21
| false
|
CCC1C(C)CC2CC21
|
O=C1CC2NC2C1
| 125.171
| 34.1167
| 0.3258
| 2
| 1
|
105,188
| 2.04393
| 1.50881
| 1.02222
| 1.587
| 72.73
| -0.2475
| 0.0147
| 0.2622
| 1,212.9898
| 0.159566
| -456.35774
| -456.348179
| -456.347234
| -456.392176
| 35.561
|
CC1NC1(CO)C(N)=O
|
CC1NC1(CO)C(N)=O
| true
|
CCC1(C(C)C)CC1C
|
C1CN1
| 130.147
| 31.6089
| -1.8055
| 3
| 3
|
46,817
| 2.73427
| 1.61958
| 1.15728
| 2.9697
| 72.37
| -0.2458
| -0.0373
| 0.2085
| 1,038.9491
| 0.111265
| -420.600175
| -420.592357
| -420.591413
| -420.632572
| 29.676
|
O=C1CCC2OC12C#C
|
C#CC12OC1CCC2=O
| false
|
CCC12CC1CCC2C
|
O=C1CCC2OC12
| 122.123
| 30.678
| 0.1201
| 2
| 0
|
46,114
| 3.46298
| 1.01103
| 0.81928
| 4.3231
| 74.56
| -0.266
| 0.0123
| 0.2783
| 1,361.5607
| 0.135319
| -421.845049
| -421.836537
| -421.835593
| -421.878894
| 31.411
|
O=C1CCC(CC#C)O1
|
C#CCC1CCC(=O)O1
| false
|
CCCC1CCC(C)C1
|
O=C1CCCO1
| 124.139
| 32.564
| 0.7153
| 2
| 0
|
110,936
| 2.66684
| 1.04536
| 0.91113
| 2.1741
| 81.72
| -0.2329
| 0.0686
| 0.3014
| 1,403.2193
| 0.194271
| -404.292588
| -404.283056
| -404.282112
| -404.327405
| 35.596
|
CCC1CN2C(CO)C12
|
CCC1CN2C(CO)C12
| true
|
CCC1CC2C(CC)C12
|
C1CN2CC12
| 127.187
| 35.1488
| 0.0713
| 2
| 1
|
26,020
| 5.14982
| 1.05642
| 0.87686
| 1.1261
| 64.41
| -0.2127
| 0.0289
| 0.2415
| 1,226.235
| 0.102809
| -470.080883
| -470.073038
| -470.072094
| -470.114016
| 28.756
|
NC(=O)OC1=CNC=N1
|
NC(=O)Oc1c[nH]cn1
| false
|
CC(C)CC1CCCC1
|
c1c[nH]cn1
| 127.103
| 28.7991
| -0.1328
| 3
| 2
|
85,837
| 2.02952
| 1.4869
| 1.364
| 4.3071
| 75.43
| -0.2509
| 0.0138
| 0.2647
| 1,110.8888
| 0.15778
| -419.205834
| -419.196102
| -419.195158
| -419.240001
| 35.944
|
CC1OC(C)(C#N)C1N
|
CC1OC(C)(C#N)C1N
| true
|
CCC1(C)CC(C)C1C
|
C1COC1
| 126.159
| 32.5404
| 0.01468
| 3
| 1
|
38,283
| 3.72153
| 1.42761
| 1.24059
| 1.8538
| 80.1
| -0.2117
| 0.0158
| 0.2275
| 1,061.4651
| 0.16239
| -385.847534
| -385.840598
| -385.839654
| -385.878996
| 28.006
|
C1C2OC1C1=C2CCC1
|
C1CC2=C(C1)C1CC2O1
| false
|
C1CC2C3CC(C3)C2C1
|
C1CC2=C(C1)C1CC2O1
| 122.167
| 34.155
| 1.638
| 1
| 0
|
80,016
| 2.94545
| 1.81019
| 1.62177
| 1.1449
| 74.01
| -0.2215
| -0.0044
| 0.2171
| 899.923
| 0.150738
| -401.902997
| -401.896495
| -401.895551
| -401.933281
| 28.295
|
OC1C2C=CC1N1CC21
|
OC1C2C=CC1N1CC21
| true
|
CC1C2CCC1C1CC21
|
C1=CC2CC1C1CN21
| 123.155
| 32.9188
| -0.4003
| 2
| 1
|
104,052
| 2.77169
| 1.19748
| 1.09825
| 0.0882
| 92.01
| -0.2576
| 0.0802
| 0.3378
| 1,300.9863
| 0.229151
| -352.339076
| -352.329584
| -352.328639
| -352.373267
| 37.352
|
CCC1(C)CC2CCC12
|
CCC1(C)CC2CCC21
| false
|
CCC1(C)CC2CCC21
|
C1CC2CCC12
| 124.227
| 39.229
| 2.8326
| 0
| 0
|
81,870
| 2.75993
| 1.47822
| 1.11579
| 1.8937
| 78.81
| -0.2252
| -0.023
| 0.2022
| 1,148.4861
| 0.169987
| -403.163477
| -403.154672
| -403.153727
| -403.196601
| 33.889
|
CC1N2CC2(C)CC1=O
|
CC1C(=O)CC2(C)CN12
| false
|
CC1CC2(C)CC2C1C
|
O=C1CC2CN2C1
| 125.171
| 34.197
| 0.422
| 2
| 0
|
47,616
| 2.43431
| 2.03086
| 1.21926
| 4.8347
| 60.75
| -0.2601
| -0.0124
| 0.2477
| 963.736
| 0.113836
| -494.898657
| -494.891537
| -494.890593
| -494.931088
| 26.167
|
O=C1OCOC2COC12
|
O=C1OCOC2COC12
| true
|
CC1CCCC2CCC12
|
O=C1OCOC2COC12
| 130.099
| 25.572
| -0.7153
| 4
| 0
|
113,362
| 2.6409
| 1.08446
| 0.92972
| 2.857
| 77.63
| -0.2436
| -0.0347
| 0.2089
| 1,353.3922
| 0.168632
| -440.262434
| -440.252505
| -440.251561
| -440.297648
| 35.923
|
CCN1CC1(CO)C=O
|
CCN1CC1(C=O)CO
| false
|
CCC1CC1(CC)CC
|
C1CN1
| 129.159
| 33.1278
| -0.7481
| 3
| 1
|
69,810
| 3.17971
| 1.59215
| 1.26217
| 2.6327
| 80.87
| -0.2276
| 0.0105
| 0.2381
| 1,040.5869
| 0.161648
| -382.028554
| -382.021072
| -382.020128
| -382.060003
| 30.638
|
CC12NC1C1NC1C=C2
|
CC12C=CC3NC3C1N2
| false
|
CC12CCC3CC3C1C2
|
C1=CC2NC2C2NC12
| 122.171
| 35.1804
| -0.3729
| 2
| 2
|
5,105
| 3.41846
| 2.12956
| 1.33412
| 5.045
| 63.06
| -0.2075
| 0.0298
| 0.2373
| 885.2419
| 0.118837
| -399.861763
| -399.853993
| -399.853049
| -399.893854
| 27.735
|
CN1C(=O)OC=C1C
|
Cc1coc(=O)n1C
| false
|
CC1CCC(C)C1C
|
O=c1[nH]cco1
| 113.116
| 28.686
| 0.28672
| 3
| 0
|
34,566
| 3.93524
| 1.30963
| 1.24256
| 2.5945
| 68.53
| -0.2696
| -0.0652
| 0.2044
| 993.7756
| 0.103233
| -436.686386
| -436.679867
| -436.678923
| -436.717499
| 25.286
|
N#CC1=CC2OCC1O2
|
N#CC1=CC2OCC1O2
| true
|
CCC1CC2CCC1C2
|
C1=CC2OCC1O2
| 123.111
| 28.309
| 0.19148
| 3
| 0
|
87,388
| 2.24405
| 1.62418
| 1.11111
| 2.0482
| 70.4
| -0.2413
| -0.0307
| 0.2105
| 1,093.1696
| 0.133962
| -458.946441
| -458.937711
| -458.936766
| -458.980594
| 32.584
|
OC1CC11C(O)CC1=O
|
O=C1CC(O)C12CC2O
| false
|
CC1CC(C)C12CC2C
|
O=C1CCC12CC2
| 128.127
| 28.6876
| -0.9289
| 3
| 2
|
115,906
| 3.02667
| 1.22699
| 1.09005
| 1.2405
| 84.28
| -0.2611
| 0.0753
| 0.3364
| 1,223.8907
| 0.208958
| -388.285073
| -388.276714
| -388.27577
| -388.317839
| 33.539
|
OCC1CCC2CC1C2
|
OCC1CCC2CC1C2
| true
|
CCC1CCC2CC1C2
|
C1CC2CC(C1)C2
| 126.199
| 36.0238
| 1.4149
| 1
| 1
|
45,587
| 3.00638
| 1.51348
| 1.14193
| 2.5058
| 73.12
| -0.2347
| 0.0268
| 0.2615
| 1,067.6597
| 0.150523
| -439.109726
| -439.102411
| -439.101467
| -439.141612
| 28.583
|
O=C1CC2COCCN12
|
O=C1CC2COCCN12
| true
|
CC1CC2CCCCC12
|
O=C1CC2COCCN12
| 127.143
| 30.937
| -0.3825
| 2
| 0
|
121,436
| 2.25536
| 0.94166
| 0.69605
| 0.5358
| 87
| -0.2491
| -0.0232
| 0.226
| 1,664.9758
| 0.167711
| -403.118852
| -403.108095
| -403.107151
| -403.155708
| 37.645
|
CCCN=C(OC)C#C
|
C#CC(=NCCC)OC
| false
|
CCCCC(CC)CC
| 125.171
| 38.435
| 1.0745
| 2
| 0
|
|
68,514
| 2.65514
| 1.88287
| 1.45342
| 2.8263
| 68.24
| -0.2454
| -0.0105
| 0.2349
| 925.0559
| 0.124194
| -437.832326
| -437.825029
| -437.824085
| -437.863887
| 28.611
|
CC12OC(C3NC13)C2=O
|
CC12OC(C1=O)C1NC12
| false
|
CC1C2CC1(C)C1CC21
|
O=C1C2OC1C1NC21
| 125.127
| 28.9967
| -0.933
| 3
| 1
|
106,057
| 2.70972
| 1.54314
| 1.22195
| 0.8646
| 70.84
| -0.2519
| 0.0647
| 0.3166
| 1,054.6628
| 0.148227
| -439.019053
| -439.010897
| -439.009953
| -439.051836
| 31.144
|
OCC12C3CC(C1O)N23
|
OCC12C(O)C3CC1N32
| false
|
CCC12C(C)C3CC1C32
|
C1C2CC3C1N23
| 127.143
| 29.8556
| -1.4515
| 3
| 2
|
22,648
| 3.09772
| 1.07027
| 1.01824
| 2.8424
| 72.07
| -0.2518
| -0.0105
| 0.2413
| 1,208.2825
| 0.125234
| -434.037064
| -434.028741
| -434.027796
| -434.070511
| 30.683
|
ON=C1CNC(C1)C#N
|
N#CC1CC(=NO)CN1
| false
|
CCC1CCC(CC)C1
|
N=C1CCNC1
| 125.131
| 31.2422
| -0.29792
| 4
| 2
|
8,036
| 3.48827
| 1.90682
| 1.51139
| 2.367
| 67.2
| -0.2411
| 0.06
| 0.3012
| 888.6463
| 0.153199
| -384.905838
| -384.898079
| -384.897135
| -384.937709
| 29.725
|
CC1CC2(O)COC12
|
CC1CC2(O)COC12
| true
|
CC1CC2(C)CCC12
|
C1CC2OCC12
| 114.144
| 28.4708
| 0.1561
| 2
| 1
|
24,133
| 5.11259
| 1.00414
| 0.88542
| 2.1648
| 74.88
| -0.2385
| 0.0014
| 0.2399
| 1,296.045
| 0.137447
| -418.0009
| -417.993179
| -417.992235
| -418.034384
| 28.348
|
C(N1CC1)C1=NC=CO1
|
c1coc(CN2CC2)n1
| false
|
C1CCC(CC2CC2)C1
|
c1coc(CN2CC2)n1
| 124.143
| 31.78
| 0.4902
| 3
| 0
|
37,449
| 2.53943
| 1.9536
| 1.91777
| 2.4125
| 72.56
| -0.2159
| 0.0705
| 0.2863
| 869.8392
| 0.164822
| -419.172066
| -419.165567
| -419.164622
| -419.202506
| 27.68
|
C1NC2COC1C1NC21
|
C1OC2CNC1C1NC21
| false
|
C1CC2CCC1C1CC21
|
C1OC2CNC1C1NC21
| 126.159
| 32.2424
| -1.3026
| 3
| 2
|
79,173
| 2.94267
| 1.80298
| 1.34071
| 1.5744
| 66.81
| -0.2487
| -0.0349
| 0.2139
| 934.1361
| 0.125841
| -437.849723
| -437.842795
| -437.841851
| -437.881062
| 27.482
|
OC1C2C3C(CN23)C1=O
|
O=C1C(O)C2C3C1CN23
| false
|
CC1C(C)C2C3CC1C32
|
O=C1CC2C3C1CN23
| 125.127
| 28.7858
| -1.3874
| 3
| 1
|
73,337
| 2.3483
| 1.95677
| 1.58077
| 4.27
| 74.34
| -0.2342
| 0.001
| 0.2352
| 941.5575
| 0.148729
| -401.950182
| -401.942624
| -401.941679
| -401.981917
| 29.718
|
CC12CCC3C1N3C2=O
|
CC12CCC3C1N3C2=O
| true
|
CC1C2C3CCC1(C)C32
|
O=C1C2CCC3C2N13
| 123.155
| 31.763
| 0.3795
| 1
| 0
|
93,804
| 2.53968
| 1.45534
| 1.04603
| 3.4775
| 72.14
| -0.2518
| 0.0089
| 0.2606
| 1,185.332
| 0.158643
| -460.204881
| -460.195972
| -460.195028
| -460.238653
| 33.099
|
CC1COC(C)C(=O)O1
|
CC1COC(C)C(=O)O1
| true
|
CC1CCC(C)C(C)C1
|
O=C1COCCO1
| 130.143
| 30.968
| 0.3368
| 3
| 0
|
76,070
| 2.10463
| 1.6024
| 1.17898
| 3.0638
| 75.53
| -0.2438
| 0.0173
| 0.2611
| 1,102.097
| 0.133614
| -417.987765
| -417.978052
| -417.977108
| -418.022329
| 35.284
|
CC1C(C#C)N1C(N)=O
|
C#CC1C(C)N1C(N)=O
| false
|
CCC1C(C)C1C(C)C
|
C1CN1
| 124.143
| 33.5054
| -0.229
| 1
| 1
|
91,862
| 3.10915
| 1.26605
| 1.01914
| 2.6009
| 74.08
| -0.2186
| -0.0396
| 0.1789
| 1,188.0744
| 0.146535
| -439.069833
| -439.061457
| -439.060513
| -439.102867
| 31.097
|
CN1CC2OC2(C1)C=O
|
CN1CC2OC2(C=O)C1
| false
|
CCC12CC(C)CC1C2
|
C1NCC2OC12
| 127.143
| 31.165
| -0.7317
| 3
| 0
|
19,299
| 3.49519
| 1.7917
| 1.45256
| 2.2051
| 66.89
| -0.2414
| 0.0603
| 0.3017
| 905.1164
| 0.154586
| -384.899676
| -384.892053
| -384.891109
| -384.931306
| 29.678
|
OCC1C2CC2C1O
|
OCC1C(O)C2CC12
| false
|
CCC1C(C)C2CC12
|
C1CC2CC12
| 114.144
| 28.1796
| -0.3945
| 2
| 2
|
28,334
| 4.82094
| 1.22511
| 0.99336
| 2.171
| 71.96
| -0.1719
| 0.0548
| 0.2266
| 1,134.2374
| 0.126296
| -437.905065
| -437.897502
| -437.896558
| -437.937037
| 28.855
|
OC1=CN2CCOC2=C1
|
Oc1cc2n(c1)CCO2
| false
|
CC1CC2CCCC2C1
|
c1cc2n(c1)CCO2
| 125.127
| 31.5918
| 0.5861
| 3
| 1
|
67,616
| 2.7673
| 2.23953
| 1.70622
| 1.6867
| 61.4
| -0.2377
| 0.066
| 0.3037
| 805.6422
| 0.114364
| -457.7091
| -457.703171
| -457.702226
| -457.73909
| 25.185
|
OC12C3OC4C(OC14)C23
|
OC12C3OC4C3OC1C42
| false
|
CC12C3CC4C3CC1C42
|
O1C2C3OC4C2C4C13
| 126.111
| 25.7618
| -1.1043
| 3
| 1
|
63,473
| 2.83785
| 1.22719
| 1.09527
| 3.514
| 76.25
| -0.231
| 0.0608
| 0.2918
| 1,207.2743
| 0.1687
| -440.235426
| -440.22577
| -440.224826
| -440.269372
| 36.969
|
CC1(O)CC1(O)C1CN1
|
CC1(O)CC1(O)C1CN1
| true
|
CC1(C)CC1(C)C1CC1
|
C1CC1C1CN1
| 129.159
| 31.9813
| -1.156
| 3
| 3
|
24,729
| 3.5136
| 1.57746
| 1.13522
| 3.7043
| 77.11
| -0.2128
| 0.0324
| 0.2452
| 1,051.029
| 0.153202
| -398.170005
| -398.163027
| -398.162083
| -398.201451
| 27.671
|
C1CN2C=CN=C2CN1
|
c1cn2c(n1)CNCC2
| false
|
C1CCC2CCCC2C1
|
c1cn2c(n1)CNCC2
| 123.159
| 33.9337
| -0.0137
| 3
| 1
|
40,434
| 4.08543
| 1.20488
| 1.0696
| 2.3381
| 74.98
| -0.2524
| 0.0839
| 0.3363
| 1,165.8232
| 0.159988
| -422.99589
| -422.98806
| -422.987116
| -423.02846
| 30.248
|
C1CC1C12COCC1O2
|
C1CC1C12COCC1O2
| true
|
C1CC2CC2(C2CC2)C1
|
C1CC1C12COCC1O2
| 126.155
| 31.147
| 0.5642
| 2
| 0
|
20,391
| 4.94626
| 2.07388
| 1.49008
| 2.5939
| 62.42
| -0.2026
| 0.0394
| 0.242
| 791.2009
| 0.111218
| -378.727796
| -378.721655
| -378.720711
| -378.758415
| 23.018
|
C1CC2=C(NN=C2)O1
|
c1n[nH]c2c1CCO2
| false
|
C1CC2CCCC2C1
|
c1n[nH]c2c1CCO2
| 110.116
| 27.7867
| 0.3446
| 2
| 1
|
132,189
| 1.94859
| 1.84334
| 0.95288
| 7.5417
| 67.21
| -0.2414
| -0.0292
| 0.2122
| 1,134.1496
| 0.101105
| -478.042739
| -478.035017
| -478.034073
| -478.075216
| 28.493
|
CC1=CC(=O)N=C(F)N1
|
Cc1cc(=O)nc(F)[nH]1
| false
|
CC1CC(C)CC(C)C1
|
O=c1cc[nH]cn1
| 128.106
| 29.5527
| 0.21742
| 2
| 1
|
5,926
| 3.76021
| 1.21569
| 1.1488
| 2.9973
| 67.41
| -0.2477
| -0.0268
| 0.2208
| 1,078.5293
| 0.125656
| -383.71106
| -383.701719
| -383.700775
| -383.745032
| 33.39
|
CC(O)(CC=O)C#C
|
C#CC(C)(O)CC=O
| false
|
CCCC(C)(C)CC
| 112.128
| 30.1378
| -0.0404
| 2
| 1
|
|
13,682
| 5.06151
| 1.00221
| 0.96196
| 4.9185
| 66.23
| -0.2628
| 0.0136
| 0.2765
| 1,234.7978
| 0.141374
| -400.994159
| -400.985605
| -400.98466
| -401.028162
| 29.85
|
CC1NC1COC=O
|
CC1NC1COC=O
| true
|
CCCCC1CC1C
|
C1CN1
| 115.132
| 28.4017
| -0.4803
| 3
| 1
|
106,073
| 2.7063
| 1.60144
| 1.39269
| 0.7314
| 85.13
| -0.2074
| -0.0424
| 0.1649
| 1,049.5072
| 0.170917
| -365.894462
| -365.886459
| -365.885515
| -365.926897
| 31.695
|
CCC12C3CC1=CCN23
|
CCC12C3=CCN1C2C3
| false
|
CCC12C3CCC1C2C3
|
C1=C2CC3C2N3C1
| 121.183
| 36.216
| 1.1631
| 1
| 0
|
113,046
| 5.66696
| 0.68231
| 0.64456
| 4.611
| 80.79
| -0.2578
| 0.0328
| 0.2906
| 1,728.0028
| 0.170238
| -403.147117
| -403.137592
| -403.136648
| -403.182448
| 34.148
|
COC1CC(CC#N)C1
|
COC1CC(CC#N)C1
| true
|
CCCC1CC(CC)C1
|
C1CCC1
| 125.171
| 33.751
| 1.32508
| 2
| 0
|
101,686
| 2.58109
| 0.90824
| 0.83693
| 1.2445
| 89.04
| -0.2587
| 0.0794
| 0.3381
| 1,563.4141
| 0.226965
| -389.48197
| -389.470958
| -389.470014
| -389.517997
| 41.135
|
CC(CO)CC1(C)CC1
|
CC(CO)CC1(C)CC1
| true
|
CCC(C)CC1(C)CC1
|
C1CC1
| 128.215
| 38.2078
| 1.805
| 1
| 1
|
53,075
| 4.37086
| 0.75169
| 0.69776
| 1.8433
| 92.44
| -0.2196
| -0.0135
| 0.2061
| 1,671.3425
| 0.158423
| -385.887617
| -385.878109
| -385.877165
| -385.923293
| 34.339
|
CC#CC1=CCC(O)C1
|
CC#CC1=CCC(O)C1
| true
|
CCCC1CCC(C)C1
|
C1=CCCC1
| 122.167
| 36.7738
| 1.0908
| 1
| 1
|
105,674
| 1.95337
| 1.46716
| 1.29332
| 1.0689
| 71.54
| -0.2445
| -0.0312
| 0.2133
| 1,128.714
| 0.156309
| -460.149365
| -460.139577
| -460.138633
| -460.184307
| 35.046
|
CCC1(OCC1O)C=O
|
CCC1(C=O)OCC1O
| false
|
CCC1(CC)CCC1C
|
C1COC1
| 130.143
| 31.0448
| -0.2748
| 3
| 1
|
133,399
| 2.39342
| 1.87604
| 1.05169
| 0.279
| 63.39
| -0.2397
| -0.0687
| 0.171
| 1,000.4453
| 0.076971
| -513.88847
| -513.881439
| -513.880495
| -513.920071
| 26.523
|
OC1=C(F)C=NOC1=N
|
N=c1oncc(F)c1O
| false
|
CC1CCCC(C)C1C
|
N=c1cccno1
| 130.078
| 23.9805
| -0.00123
| 4
| 2
|
32,621
| 2.83087
| 1.24293
| 0.94794
| 1.8969
| 91.08
| -0.1867
| 0.0504
| 0.2371
| 1,337.7964
| 0.19354
| -367.265438
| -367.255211
| -367.254267
| -367.301333
| 36.996
|
CCN1C=CC(C)=C1C
|
CCn1ccc(C)c1C
| false
|
CCC1CCC(C)C1C
|
c1cc[nH]c1
| 123.199
| 39.58
| 2.12484
| 1
| 0
|
100,361
| 1.95388
| 1.25529
| 1.129
| 4.6605
| 70.42
| -0.2605
| -0.0108
| 0.2497
| 1,211.662
| 0.133313
| -455.166515
| -455.156392
| -455.155448
| -455.201726
| 35.273
|
CC(CN)(OC=O)C#N
|
CC(C#N)(CN)OC=O
| false
|
CCCC(C)(CC)CC
| 128.131
| 30.2214
| -0.59962
| 4
| 1
|
|
132,894
| 3.0943
| 1.43959
| 0.9825
| 2.8718
| 59.23
| -0.239
| -0.0811
| 0.158
| 1,035.6311
| 0.064693
| -537.944133
| -537.93735
| -537.936406
| -537.975769
| 25.265
|
FC1=COC(=N)C(F)=N1
|
N=c1occ(F)nc1F
| false
|
CC1CCC(C)C(C)C1
|
N=c1cncco1
| 132.069
| 22.2737
| 0.43227
| 3
| 1
|
128,976
| 4.14826
| 1.72296
| 1.21734
| 3.7225
| 72.73
| -0.2414
| -0.0655
| 0.1759
| 913.6341
| 0.095075
| -411.8384
| -411.832745
| -411.831801
| -411.868379
| 22.561
|
N1C=C2N=CN=CC2=N1
|
c1ncc2n[nH]cc2n1
| false
|
C1CCC2CCCC2C1
|
c1ncc2n[nH]cc2n1
| 120.115
| 31.6837
| 0.3529
| 3
| 1
|
119,516
| 4.11829
| 0.93356
| 0.87309
| 1.794
| 75.47
| -0.1995
| 0.0678
| 0.2673
| 1,363.0904
| 0.158773
| -419.083528
| -419.074991
| -419.074047
| -419.11715
| 32.6
|
OCCC12NC1C1NC21
|
OCCC12NC1C1NC12
| false
|
CCCC12CC1C1CC12
|
N1C2C1C1NC21
| 126.159
| 32.0692
| -1.5666
| 3
| 3
|
17,143
| 4.3015
| 1.95202
| 1.59778
| 1.3452
| 72.17
| -0.2437
| 0.0307
| 0.2744
| 810.2308
| 0.118925
| -325.390954
| -325.384553
| -325.383609
| -325.421257
| 25.594
|
C#CC12CN3C1CC23
|
C#CC12CN3C1CC32
| false
|
CCC12CC3C1CC32
|
C1C2C3CN2C13
| 105.14
| 30.165
| 0.0761
| 1
| 0
|
71,995
| 1.92706
| 1.79294
| 1.68956
| 2.1025
| 79.43
| -0.2117
| 0.0656
| 0.2773
| 1,018.5038
| 0.169813
| -403.08032
| -403.071409
| -403.070465
| -403.113144
| 34.422
|
CC12CN3CC1(O)C23C
|
CC12CN3CC1(O)C32C
| false
|
CC12CC3CC1(C)C32C
|
C1C2C3CN1C23
| 125.171
| 33.0348
| -0.1747
| 2
| 1
|
117,798
| 2.23295
| 1.1108
| 1.00844
| 1.9802
| 81.82
| -0.2566
| 0.0393
| 0.2959
| 1,357.3002
| 0.177571
| -424.166744
| -424.155535
| -424.154591
| -424.202976
| 39.804
|
COCC(C)(OC)C#C
|
C#CC(C)(COC)OC
| false
|
CCCC(C)(CC)CC
| 128.171
| 36.123
| 0.6711
| 2
| 0
|
|
74,754
| 2.80977
| 1.50966
| 1.31106
| 0.6925
| 80.44
| -0.204
| 0.0173
| 0.2213
| 1,079.4263
| 0.170368
| -403.10688
| -403.098138
| -403.097194
| -403.13954
| 34.432
|
CC1=CC2NC1C2(C)O
|
CC1=CC2NC1C2(C)O
| true
|
CC1CC2CC1C2(C)C
|
C1=CC2CC1N2
| 125.171
| 35.0925
| 0.0377
| 2
| 2
|
42,707
| 3.27594
| 1.89262
| 1.81821
| 3.042
| 70.8
| -0.2227
| -0.0264
| 0.1962
| 818.0883
| 0.126727
| -400.668822
| -400.662938
| -400.661994
| -400.69895
| 24.722
|
O=C1C2C3CN4C3C2C14
|
O=C1C2C3CN4C1C2C34
| false
|
CC1C2C3CC4C1C2C34
|
O=C1C2C3CN4C1C2C34
| 121.139
| 29.759
| -0.5023
| 2
| 0
|
13,957
| 5.09077
| 1.32626
| 1.23055
| 2.9805
| 68.34
| -0.2506
| 0.0252
| 0.2757
| 993.9773
| 0.131523
| -342.754213
| -342.746941
| -342.745997
| -342.786283
| 26.975
|
N#CCC12CN1CC2
|
N#CCC12CCN1C2
| false
|
CCCC12CCC1C2
|
C1CN2CC12
| 108.144
| 29.151
| 0.35818
| 2
| 0
|
16,439
| 3.4816
| 2.26132
| 1.72498
| 3.2737
| 60.73
| -0.2223
| 0.0671
| 0.2894
| 766.2181
| 0.118867
| -399.689827
| -399.683059
| -399.682115
| -399.720344
| 26.663
|
OC1C2C3NC2C13O
|
OC1C2C3NC2C13O
| true
|
CC1C2C3CC2C13C
|
C1C2C3NC2C13
| 113.116
| 25.1583
| -1.9378
| 3
| 3
|
75,833
| 2.43485
| 1.63911
| 1.19193
| 2.0007
| 78.34
| -0.2273
| -0.0235
| 0.2038
| 1,103.951
| 0.170058
| -403.161627
| -403.152809
| -403.151864
| -403.194804
| 33.824
|
CC1C(=O)CN2CC12C
|
CC1C(=O)CN2CC12C
| true
|
CC1CC2CC2(C)C1C
|
O=C1CC2CN2C1
| 125.171
| 34.149
| 0.2795
| 2
| 0
|
46,717
| 3.03412
| 1.71359
| 1.27554
| 3.3358
| 76.25
| -0.2243
| -0.0156
| 0.2087
| 993.7042
| 0.150761
| -401.916731
| -401.909909
| -401.908965
| -401.948058
| 27.762
|
O=C1CNC2C3CC2C13
|
O=C1CNC2C3CC2C13
| true
|
CC1CCC2C3CC2C13
|
O=C1CNC2C3CC2C13
| 123.155
| 31.8847
| -0.2068
| 2
| 1
|
29,713
| 2.42976
| 1.54632
| 0.95627
| 1.8557
| 76.34
| -0.161
| 0.0665
| 0.2275
| 1,200.1201
| 0.145324
| -439.115991
| -439.105476
| -439.104532
| -439.152701
| 36.223
|
CN1C(O)=CC(O)=C1C
|
Cc1c(O)cc(O)n1C
| false
|
CC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 127.143
| 33.4796
| 0.74472
| 3
| 2
|
118,590
| 1.60235
| 0.85925
| 0.59156
| 2.1036
| 79.12
| -0.2581
| 0.0739
| 0.332
| 1,882.9522
| 0.203038
| -462.541495
| -462.529634
| -462.52869
| -462.58
| 40.916
|
OCCC(CO)CCO
|
OCCC(CO)CCO
| true
|
CCCC(CC)CCC
| 134.175
| 33.9814
| -0.6403
| 3
| 3
|
|
33,409
| 1.97091
| 1.41565
| 0.88123
| 4.0736
| 83.05
| -0.29
| 0.0361
| 0.3261
| 1,339.7071
| 0.170954
| -366.000321
| -365.991196
| -365.990252
| -366.034954
| 33.769
|
N#CC(C1CC1)C1CC1
|
N#CC(C1CC1)C1CC1
| true
|
CCC(C1CC1)C1CC1
|
C1CC1CC1CC1
| 121.183
| 34.551
| 1.94618
| 1
| 0
|
103,079
| 2.08802
| 1.33671
| 1.12738
| 1.2015
| 82.36
| -0.2365
| 0.069
| 0.3055
| 1,272.3837
| 0.201821
| -425.41552
| -425.40425
| -425.403306
| -425.451024
| 41.95
|
CCC1(O)C(O)C1(C)C
|
CCC1(O)C(O)C1(C)C
| true
|
CCC1(C)C(C)C1(C)C
|
C1CC1
| 130.187
| 35.0286
| 0.5282
| 2
| 2
|
83,889
| 2.43272
| 1.40207
| 1.17422
| 1.0613
| 89.59
| -0.2303
| 0.0549
| 0.2851
| 1,178.5227
| 0.182651
| -349.930035
| -349.920885
| -349.91994
| -349.963786
| 35.058
|
CC1C2CCCC12C#C
|
C#CC12CCCC1C2C
| false
|
CCC12CCCC1C2C
|
C1CC2CC2C1
| 120.195
| 37.771
| 2.0558
| 0
| 0
|
100,727
| 2.83884
| 1.02905
| 0.80403
| 5.2945
| 71.96
| -0.2671
| 0.0172
| 0.2843
| 1,434.2999
| 0.170313
| -477.465441
| -477.455694
| -477.45475
| -477.5002
| 36.204
|
CCC([NH3+])C(O)C([O-])=O
|
CCC([NH3+])C(O)C(=O)[O-]
| false
|
CCC(C)C(C)C(C)C
| 133.147
| 27.9809
| -2.8823
| 3
| 2
|
|
38,607
| 3.67042
| 1.78788
| 1.52084
| 0.2499
| 74.78
| -0.211
| 0.0915
| 0.3025
| 901.0322
| 0.150272
| -401.854124
| -401.847969
| -401.847025
| -401.884238
| 26.742
|
C1C2OC3C4CC3N4C12
|
C1C2OC3C4CC3N4C12
| true
|
C1C2CC2C2C3CC2C13
|
C1C2OC3C4CC3N4C12
| 123.155
| 31.098
| -0.0174
| 2
| 0
|
49,359
| 1.86812
| 1.77328
| 1.36201
| 2.5839
| 75.35
| -0.243
| -0.0505
| 0.1924
| 1,023.944
| 0.109809
| -416.74004
| -416.731136
| -416.730192
| -416.773911
| 31.609
|
N=CN1C(C=O)C1C#C
|
C#CC1C(C=O)N1C=N
| false
|
CCC1C(CC)C1CC
|
C1CN1
| 122.127
| 33.0957
| -0.52163
| 2
| 1
|
10,299
| 2.72307
| 1.49199
| 1.20673
| 2.4026
| 64.27
| -0.2754
| 0.0194
| 0.2949
| 1,055.3434
| 0.140393
| -401.010417
| -401.001081
| -401.000137
| -401.044467
| 33.01
|
CC(O)C(CO)C#N
|
CC(O)C(C#N)CO
| false
|
CCC(CC)C(C)C
| 115.132
| 27.8696
| -0.50072
| 3
| 2
|
|
49,664
| 2.78913
| 1.66109
| 1.5667
| 5.0576
| 71.94
| -0.2351
| 0.0288
| 0.2638
| 929.0824
| 0.138176
| -417.978347
| -417.971328
| -417.970384
| -418.009781
| 27.734
|
O=CN1C2CC3NC3C12
|
O=CN1C2CC3NC3C21
| false
|
CCC1C2CC3CC3C12
|
C1C2NC2C2NC12
| 124.143
| 30.8077
| -1.0603
| 2
| 1
|
74,186
| 2.39181
| 1.64679
| 1.08117
| 5.5846
| 82.11
| -0.213
| -0.019
| 0.194
| 1,114.9327
| 0.149834
| -401.985231
| -401.977398
| -401.976453
| -402.017424
| 31.276
|
NC1=CC(=O)CC2CC12
|
NC1=CC(=O)CC2CC12
| true
|
CC1CC(C)C2CC2C1
|
O=C1C=CC2CC2C1
| 123.155
| 33.4914
| 0.4379
| 2
| 1
|
65,369
| 3.36215
| 0.94662
| 0.92221
| 2.1894
| 80.53
| -0.2332
| 0.0291
| 0.2623
| 1,347.9067
| 0.145697
| -401.86077
| -401.851592
| -401.850648
| -401.894882
| 34.597
|
OC1(CC1C1CN1)C#C
|
C#CC1(O)CC1C1CN1
| false
|
CCC1(C)CC1C1CC1
|
C1CC1C1CN1
| 123.155
| 33.6805
| -0.6576
| 2
| 2
|
62,599
| 3.3589
| 1.73716
| 1.51217
| 1.7366
| 80.32
| -0.225
| 0.0785
| 0.3035
| 954.0421
| 0.171526
| -365.929875
| -365.922472
| -365.921527
| -365.961044
| 30.767
|
CC1(C)C2C3C4C2C1N34
|
CC1(C)C2C3C4C2N4C31
| false
|
CC1(C)C2C3C4C3C1C42
|
C1C2C3C1N1C2C31
| 121.183
| 33.964
| 0.7072
| 1
| 0
|
14,824
| 2.6516
| 2.15264
| 1.39828
| 4.6459
| 66.1
| -0.2418
| -0.0342
| 0.2076
| 896.5859
| 0.128869
| -383.745248
| -383.737371
| -383.736427
| -383.778286
| 27.725
|
O=CC1CCC1C=O
|
O=CC1CCC1C=O
| true
|
CCC1CCC1CC
|
C1CCC1
| 112.128
| 28.342
| 0.4104
| 2
| 0
|
64,994
| 3.69968
| 1.0162
| 0.85383
| 0.4823
| 73.11
| -0.2488
| -0.0251
| 0.2238
| 1,340.7616
| 0.13521
| -455.158749
| -455.149582
| -455.148637
| -455.193403
| 33.033
|
NC1(CC1)C(=O)OC=N
|
N=COC(=O)C1(N)CC1
| false
|
CCCC(C)C1(C)CC1
|
C1CC1
| 128.131
| 31.0281
| -0.37203
| 4
| 2
|
65,978
| 2.43319
| 1.38974
| 1.29201
| 3.3745
| 79.49
| -0.2349
| -0.0196
| 0.2153
| 1,123.5055
| 0.169265
| -403.12199
| -403.112968
| -403.112024
| -403.155809
| 34.103
|
CC1(CCC1=O)N1CC1
|
CC1(N2CC2)CCC1=O
| false
|
CC1CCC1(C)C1CC1
|
O=C1CCC1N1CC1
| 125.171
| 34.219
| 0.4236
| 2
| 0
|
31,700
| 5.46763
| 0.83316
| 0.7663
| 0.5351
| 80.17
| -0.2004
| 0.0279
| 0.2283
| 1,539.0405
| 0.158642
| -423.050216
| -423.041013
| -423.040069
| -423.084758
| 33.417
|
CCC1=CC(OC)=CO1
|
CCc1cc(OC)co1
| false
|
CCC1CCC(CC)C1
|
c1ccoc1
| 126.155
| 34.638
| 1.8506
| 2
| 0
|
4,056
| 5.30105
| 1.19361
| 1.01654
| 0.9579
| 75.11
| -0.2366
| 0.0147
| 0.2513
| 1,165.7622
| 0.165536
| -365.049555
| -365.041332
| -365.040388
| -365.082059
| 31.286
|
CC1CCC(C1)=NO
|
CC1CCC(=NO)C1
| false
|
CCC1CCC(C)C1
|
N=C1CCCC1
| 113.16
| 32.2365
| 1.6366
| 2
| 1
|
78,310
| 2.99095
| 1.50339
| 1.24448
| 1.3528
| 79.4
| -0.2153
| 0.0765
| 0.2918
| 1,081.1482
| 0.171842
| -403.089455
| -403.081789
| -403.080845
| -403.120921
| 31.994
|
CN1C2C1C1(O)CC2C1
|
CN1C2C3CC(O)(C3)C21
| false
|
CC1C2C3CC(C)(C3)C12
|
C1C2CC1C1NC21
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
56,971
| 3.05377
| 0.98259
| 0.77332
| 3.1729
| 67.99
| -0.2714
| -0.0194
| 0.252
| 1,377.4756
| 0.110805
| -453.933804
| -453.92468
| -453.923736
| -453.968688
| 31.388
|
OC(C#N)C1CN1C=O
|
N#CC(O)C1CN1C=O
| false
|
CCC(C)C1CC1CC
|
C1CN1
| 126.115
| 28.1778
| -1.28852
| 3
| 1
|
72,808
| 2.80766
| 1.62192
| 1.31658
| 5.0613
| 67.56
| -0.2389
| -0.0641
| 0.1748
| 967.8255
| 0.112179
| -457.758709
| -457.751107
| -457.750163
| -457.790867
| 28.548
|
OC12COC1C(=O)C=C2
|
O=C1C=CC2(O)COC12
| false
|
CC1CCC2(C)CCC12
|
O=C1C=CC2COC12
| 126.111
| 28.8368
| -0.7448
| 3
| 1
|
9,297
| 3.45269
| 1.15126
| 0.91265
| 2.5478
| 74.45
| -0.2495
| 0.0198
| 0.2693
| 1,278.8912
| 0.138686
| -363.82035
| -363.810699
| -363.809755
| -363.855437
| 33.129
|
COC=NC(C)C#C
|
C#CC(C)N=COC
| false
|
CCCCC(C)CC
| 111.144
| 33.796
| 0.6828
| 2
| 0
|
|
67,966
| 2.27825
| 1.88542
| 1.33234
| 4.2748
| 67.27
| -0.2539
| -0.003
| 0.2509
| 994.8863
| 0.136504
| -459.000118
| -458.992465
| -458.991521
| -459.032184
| 29.374
|
CC12CCOC1C(=O)O2
|
CC12CCOC1C(=O)O2
| true
|
CC1CC2(C)CCCC12
|
O=C1OC2CCOC12
| 128.127
| 28.854
| 0.0908
| 3
| 0
|
88,381
| 2.11201
| 1.40096
| 1.19935
| 1.5185
| 76.92
| -0.2642
| 0.032
| 0.2962
| 1,167.5915
| 0.154704
| -422.967892
| -422.957671
| -422.956727
| -423.002782
| 37.837
|
CC1OC1C(C)(O)C#C
|
C#CC(C)(O)C1OC1C
| false
|
CCC(C)(C)C1CC1C
|
C1CO1
| 126.155
| 33.7918
| 0.1579
| 2
| 1
|
10,129
| 2.30521
| 1.62752
| 1.01425
| 2.8932
| 75.17
| -0.2398
| -0.0366
| 0.2032
| 1,172.7357
| 0.14092
| -360.059585
| -360.049983
| -360.049039
| -360.094528
| 32.63
|
CCN=C(NC)C#N
|
CCN=C(C#N)NC
| false
|
CCCC(CC)CC
| 111.148
| 32.6487
| 0.14778
| 2
| 1
|
|
75,000
| 3.136
| 1.49938
| 1.20686
| 1.3832
| 73.36
| -0.2453
| 0.0231
| 0.2684
| 1,065.7194
| 0.148945
| -439.086539
| -439.078694
| -439.07775
| -439.119155
| 29.426
|
CC1=NC2COC2CO1
|
CC1=NC2COC2CO1
| true
|
CC1CCC2CCC2C1
|
C1=NC2COC2CO1
| 127.143
| 32.589
| 0.2024
| 3
| 0
|
73,787
| 2.04904
| 1.75758
| 0.98813
| 3.4083
| 83.84
| -0.2117
| -0.0435
| 0.1682
| 1,215.2396
| 0.170942
| -403.185154
| -403.175666
| -403.174722
| -403.220273
| 34.419
|
CC1=C(C)C(=O)CNC1
|
CC1=C(C)C(=O)CNC1
| true
|
CC1CCCC(C)C1C
|
O=C1C=CCNC1
| 125.171
| 36.2507
| 0.4951
| 2
| 1
|
98,963
| 5.22111
| 0.74037
| 0.65106
| 3.7654
| 71.23
| -0.2636
| -0.098
| 0.1655
| 1,607.4063
| 0.123229
| -471.215391
| -471.206105
| -471.205161
| -471.250242
| 32.692
|
OCC(=N)NC(=N)C=O
|
N=C(C=O)NC(=N)CO
| false
|
CCC(C)CC(C)CC
| 129.119
| 31.7389
| -1.27826
| 4
| 4
|
|
122,766
| 5.51429
| 0.55716
| 0.51247
| 3.7555
| 75.65
| -0.2692
| -0.088
| 0.1811
| 2,073.8791
| 0.144258
| -439.099721
| -439.089295
| -439.088351
| -439.136944
| 34.76
|
CCOCCC(=O)C#N
|
CCOCCC(=O)C#N
| true
|
CCCCCC(C)CC
| 127.143
| 31.73
| 0.50568
| 3
| 0
|
|
21,682
| 7.57204
| 1.35377
| 1.14937
| 4.0406
| 56.39
| -0.2576
| -0.0944
| 0.1632
| 935.5117
| 0.072648
| -430.72395
| -430.71724
| -430.716296
| -430.755003
| 23.83
|
NC1=NOC(C=O)=N1
|
Nc1noc(C=O)n1
| false
|
CCC1CCC(C)C1
|
c1ncon1
| 113.076
| 24.0979
| -0.5357
| 5
| 1
|
80,153
| 2.49938
| 1.64958
| 1.351
| 3.9306
| 73.94
| -0.2422
| -0.0746
| 0.1676
| 1,007.7879
| 0.136386
| -418.011169
| -418.003214
| -418.002269
| -418.043798
| 30.186
|
CC1C2CC(=O)C(=N)N12
|
CC1C2CC(=O)C(=N)N12
| true
|
CC1CC2C(C)C2C1C
|
N=C1C(=O)CC2CN12
| 124.143
| 32.4397
| 0.00917
| 2
| 1
|
122,817
| 6.71898
| 0.46501
| 0.44317
| 2.3961
| 90.96
| -0.2399
| -0.0052
| 0.2347
| 2,574.3311
| 0.225752
| -389.53213
| -389.520194
| -389.51925
| -389.571528
| 41.151
|
CCCCCC(=O)CC
|
CCCCCC(=O)CC
| true
|
CCCCCC(C)CC
| 128.215
| 39.44
| 2.5458
| 1
| 0
|
|
62,647
| 2.77235
| 1.71499
| 1.23521
| 1.3686
| 79.77
| -0.2287
| 0.0673
| 0.296
| 1,064.4141
| 0.169313
| -403.057452
| -403.048915
| -403.047971
| -403.0897
| 34.09
|
CC1(O)C2N3CC2(C)C13
|
CC1(O)C2N3CC2(C)C31
| false
|
CC1(C)C2C3CC2(C)C31
|
C1C2C3CN2C13
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
97,319
| 4.65827
| 0.78634
| 0.67837
| 1.8998
| 77.88
| -0.2381
| -0.0752
| 0.1628
| 1,638.9134
| 0.133056
| -455.191416
| -455.181318
| -455.180374
| -455.227518
| 34.233
|
CN=CNC(=O)C(C)=O
|
CN=CNC(=O)C(C)=O
| true
|
CCCCC(C)C(C)C
| 128.131
| 33.2397
| -0.6503
| 3
| 1
|
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