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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
7,385
| 4.11398
| 1.22232
| 1.01205
| 6.5412
| 60.79
| -0.2486
| 0.0259
| 0.2745
| 1,135.514
| 0.142808
| -438.171662
| -438.163282
| -438.162338
| -438.205085
| 30.523
|
[NH3+]CCC(O)C([O-])=O
|
[NH3+]CCC(O)C(=O)[O-]
| false
|
CCCC(C)C(C)C
| 119.12
| 23.3859
| -3.2708
| 3
| 2
|
|
45,885
| 2.37628
| 2.01324
| 1.19829
| 3.442
| 75.41
| -0.2205
| 0.0046
| 0.2251
| 1,010.7722
| 0.13893
| -418.02769
| -418.020347
| -418.019402
| -418.059405
| 28.86
|
O=C1NC=CCC2CN12
|
O=C1NC=CCC2CN12
| true
|
CC1CCCCC2CC12
|
O=C1NC=CCC2CN12
| 124.143
| 32.7827
| 0.2976
| 1
| 1
|
119,915
| 2.99873
| 0.94611
| 0.9004
| 2.1011
| 83.71
| -0.2432
| 0.0702
| 0.3134
| 1,472.7297
| 0.203423
| -425.403594
| -425.392913
| -425.391969
| -425.43894
| 39.433
|
COCC1C(O)C1(C)C
|
COCC1C(O)C1(C)C
| true
|
CCCC1C(C)C1(C)C
|
C1CC1
| 130.187
| 35.1538
| 0.6497
| 2
| 1
|
133,073
| 3.83771
| 1.08457
| 0.85064
| 5.2394
| 76.34
| -0.2211
| -0.0062
| 0.2149
| 1,283.0635
| 0.125421
| -442.098357
| -442.090289
| -442.089345
| -442.131276
| 29.875
|
CNC1=CC=NC(F)=C1
|
CNc1ccnc(F)c1
| false
|
CCC1CCCC(C)C1
|
c1ccncc1
| 126.134
| 33.7417
| 1.2624
| 2
| 1
|
116,469
| 2.10488
| 1.67746
| 1.10012
| 0.917
| 75.26
| -0.2381
| 0.0861
| 0.3242
| 1,181.5672
| 0.18227
| -461.359588
| -461.350344
| -461.3494
| -461.393482
| 34.32
|
COC1OCCOC1C
|
COC1OCCOC1C
| true
|
CCC1CCCCC1C
|
C1COCCO1
| 132.159
| 32.163
| 0.3942
| 3
| 0
|
46,136
| 4.56762
| 1.03021
| 0.87834
| 1.6241
| 71.56
| -0.2565
| -0.0052
| 0.2513
| 1,249.3061
| 0.126581
| -434.074762
| -434.066794
| -434.06585
| -434.107696
| 29.411
|
N=C1CNC(CO1)C#N
|
N#CC1COC(=N)CN1
| false
|
CCC1CCC(C)CC1
|
N=C1CNCCO1
| 125.131
| 31.0824
| -0.52435
| 4
| 2
|
3,169
| 6.09502
| 2.42719
| 2.04139
| 1.4295
| 58.37
| -0.2303
| 0.0217
| 0.252
| 648.3844
| 0.115066
| -324.57501
| -324.569147
| -324.568203
| -324.60479
| 22.049
|
C1CC11COC=N1
|
C1=NC2(CC2)CO1
| false
|
C1CCC2(C1)CC2
|
C1=NC2(CC2)CO1
| 97.117
| 26.409
| 0.5775
| 2
| 0
|
75,463
| 2.46385
| 1.55049
| 1.15622
| 0.1701
| 91.5
| -0.2212
| 0.0347
| 0.2559
| 1,180.4548
| 0.206958
| -351.168394
| -351.159604
| -351.15866
| -351.20162
| 34.628
|
CC1=CCCC11CCC1
|
CC1=CCCC12CCC2
| false
|
CC1CCCC12CCC2
|
C1=CC2(CC1)CCC2
| 122.211
| 39.275
| 2.8968
| 0
| 0
|
60,716
| 3.20758
| 1.08012
| 0.89165
| 2.65
| 78.75
| -0.2356
| -0.0578
| 0.1778
| 1,325.0342
| 0.145773
| -435.284983
| -435.2747
| -435.273755
| -435.321637
| 35.223
|
CN(C=N)C(=N)C(C)=O
|
CC(=O)C(=N)N(C)C=N
| false
|
CCC(C)C(C)C(C)C
| 127.147
| 34.9544
| 0.09154
| 3
| 2
|
|
96,920
| 2.58646
| 1.45035
| 1.14578
| 3.9314
| 76.32
| -0.2554
| -0.0152
| 0.2401
| 1,101.7338
| 0.123839
| -396.890842
| -396.882572
| -396.881628
| -396.924003
| 30.174
|
CN=C1CC2C(C#N)N12
|
CN=C1CC2C(C#N)N12
| true
|
CCC1CC2C(CC)C12
|
N=C1CC2CN12
| 121.143
| 33.004
| -0.00522
| 2
| 0
|
7,982
| 3.34317
| 1.66301
| 1.20901
| 3.7584
| 72.24
| -0.2355
| 0.0373
| 0.2727
| 1,037.4668
| 0.166365
| -365.127497
| -365.119206
| -365.118262
| -365.160086
| 31.111
|
CC1CC(C)C(=O)N1
|
CC1CC(C)C(=O)N1
| true
|
CC1CC(C)C(C)C1
|
O=C1CCCN1
| 113.16
| 31.3857
| 0.5309
| 1
| 1
|
133,116
| 2.58952
| 1.57973
| 0.9875
| 3.1887
| 72.49
| -0.2266
| -0.0198
| 0.2068
| 1,123.4999
| 0.113844
| -458.147055
| -458.138971
| -458.138027
| -458.180444
| 28.827
|
CNC1=NC=NC=C1F
|
CNc1ncncc1F
| false
|
CCC1CCCCC1C
|
c1cncnc1
| 127.122
| 31.5367
| 0.6574
| 3
| 1
|
94,435
| 2.28173
| 1.34666
| 1.23969
| 1.8235
| 85.07
| -0.2386
| 0.0753
| 0.3139
| 1,206.4783
| 0.204982
| -388.27056
| -388.261068
| -388.260124
| -388.305006
| 35.946
|
CC1CCC11COC1C
|
CC1CCC12COC2C
| false
|
CC1CCC12CCC2C
|
C1CC2(C1)COC2
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
3,124
| 5.54947
| 2.27223
| 1.85868
| 2.5431
| 55.79
| -0.25
| -0.0287
| 0.2213
| 670.5929
| 0.101207
| -344.416076
| -344.409974
| -344.409029
| -344.446067
| 22.28
|
O=CC12CC1OC2
|
O=CC12COC1C2
| false
|
CCC12CCC1C2
|
C1OC2CC12
| 98.101
| 22.854
| -0.0258
| 2
| 0
|
81,359
| 2.60824
| 1.46222
| 1.36073
| 3.5651
| 66.61
| -0.24
| 0.0438
| 0.2838
| 1,022.1235
| 0.149416
| -476.179388
| -476.171545
| -476.170601
| -476.211422
| 31.429
|
OC1C2NC1C(O)C2O
|
OC1C(O)C2NC1C2O
| false
|
CC1C(C)C2CC1C2C
|
C1CC2CC1N2
| 131.131
| 28.7321
| -2.5769
| 4
| 4
|
76,648
| 3.11036
| 1.0515
| 0.91439
| 3.5156
| 71.44
| -0.2378
| 0.0457
| 0.2836
| 1,305.5781
| 0.158468
| -460.103184
| -460.094103
| -460.093159
| -460.138471
| 33.01
|
OC1C(O)C1C1COC1
|
OC1C(O)C1C1COC1
| true
|
CC1C(C)C1C1CCC1
|
C1CC1C1COC1
| 130.143
| 29.8126
| -1.0156
| 3
| 2
|
82,845
| 3.11178
| 1.72156
| 1.69008
| 1.7795
| 72.49
| -0.2514
| 0.0825
| 0.3339
| 912.4725
| 0.162625
| -423.030926
| -423.024338
| -423.023394
| -423.06158
| 27.759
|
CC1C2CC3OC1C2O3
|
CC1C2CC3OC1C2O3
| true
|
CC1C2CC3CC1C2C3
|
C1C2OC3CC1C3O2
| 126.155
| 30.805
| 0.7661
| 2
| 0
|
9,149
| 4.84712
| 0.7815
| 0.69566
| 3.0653
| 73.98
| -0.2503
| 0.026
| 0.2763
| 1,617.1904
| 0.151766
| -384.909572
| -384.899741
| -384.898797
| -384.946365
| 34.041
|
CCC#CC(O)CO
|
CCC#CC(O)CO
| true
|
CCCCC(C)CC
| 114.144
| 31.1596
| -0.247
| 2
| 2
|
|
65,647
| 3.14959
| 1.39144
| 1.21568
| 2.7215
| 68.43
| -0.2515
| -0.0324
| 0.2191
| 1,046.2365
| 0.134986
| -458.931883
| -458.923942
| -458.922998
| -458.964726
| 30.041
|
OC1(CC2COC12)C=O
|
O=CC1(O)CC2COC21
| false
|
CCC1(C)CC2CCC21
|
C1CC2OCC12
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
61,636
| 3.02693
| 0.85525
| 0.74801
| 1.3218
| 79.96
| -0.251
| -0.0215
| 0.2295
| 1,576.6236
| 0.179078
| -424.224988
| -424.214582
| -424.213638
| -424.261692
| 36.697
|
CC(CC1OC1C)C=O
|
CC(C=O)CC1OC1C
| false
|
CCC(C)CC1CC1C
|
C1CO1
| 128.171
| 34.18
| 0.9988
| 2
| 0
|
107,139
| 3.41235
| 1.16834
| 1.13859
| 1.8108
| 75.7
| -0.2107
| 0.0784
| 0.2892
| 1,174.0325
| 0.156977
| -422.931402
| -422.922715
| -422.921771
| -422.96442
| 33.832
|
COC12CC1C1(O)CC21
|
COC12CC1C1(O)CC12
| false
|
CCC12CC1C1(C)CC12
|
C1C2C1C1CC21
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
76,558
| 2.54753
| 1.22402
| 1.14726
| 2.0839
| 71.74
| -0.2254
| 0.0492
| 0.2746
| 1,174.7821
| 0.157753
| -460.116695
| -460.107445
| -460.106501
| -460.150691
| 34.915
|
OC1C(O)C11CCC1O
|
OC1CCC12C(O)C2O
| false
|
CC1CCC12C(C)C2C
|
C1CC2(C1)CC2
| 130.143
| 29.6874
| -1.1371
| 3
| 3
|
66,309
| 3.83192
| 0.71563
| 0.65576
| 3.5714
| 84.31
| -0.2488
| 0.0344
| 0.2832
| 1,754.1634
| 0.193362
| -404.368813
| -404.35856
| -404.357616
| -404.405683
| 37.073
|
CC1(CCNC=O)CC1
|
CC1(CCNC=O)CC1
| true
|
CCCCCC1(C)CC1
|
C1CC1
| 127.187
| 36.0247
| 0.9226
| 1
| 1
|
78,084
| 2.65518
| 1.22257
| 0.99657
| 4.4022
| 84.26
| -0.2649
| 0.0339
| 0.2988
| 1,265.5929
| 0.170657
| -366.009985
| -366.000939
| -365.999994
| -366.043496
| 34.255
|
CC1C2C(CC12C)C#N
|
CC1C2C(C#N)CC12C
| false
|
CCC1CC2(C)C(C)C12
|
C1CC2CC12
| 121.183
| 34.481
| 1.80208
| 1
| 0
|
119,076
| 2.12753
| 1.23578
| 0.9337
| 2.1818
| 82.41
| -0.2385
| 0.0775
| 0.3159
| 1,394.9265
| 0.203686
| -425.4019
| -425.391435
| -425.390491
| -425.437992
| 37.476
|
CCC1(COC)CCO1
|
CCC1(COC)CCO1
| true
|
CCCC1(CC)CCC1
|
C1COC1
| 130.187
| 35.467
| 1.2019
| 2
| 0
|
105,603
| 2.19699
| 1.50826
| 1.2475
| 2.7394
| 70.67
| -0.2327
| -0.0537
| 0.179
| 1,088.8443
| 0.132415
| -458.958297
| -458.948984
| -458.948039
| -458.992686
| 32.909
|
COC1(CCC1=O)C=O
|
COC1(C=O)CCC1=O
| false
|
CCC1(CC)CCC1C
|
O=C1CCC1
| 128.127
| 30.045
| -0.0666
| 3
| 0
|
124,794
| 4.11805
| 0.99644
| 0.84146
| 5.1195
| 75.36
| -0.2145
| 0.0299
| 0.2444
| 1,360.9419
| 0.148297
| -435.286319
| -435.27693
| -435.275986
| -435.320776
| 34.516
|
CC(O)C1=NNC(N)=C1
|
CC(O)c1cc(N)[nH]n1
| false
|
CC1CCC(C(C)C)C1
|
c1cn[nH]c1
| 127.147
| 33.6339
| 0.0452
| 3
| 3
|
112,396
| 3.39346
| 1.11269
| 0.86986
| 0.8334
| 68.63
| -0.2496
| -0.0542
| 0.1955
| 1,268.9795
| 0.134679
| -459.010096
| -459.001542
| -459.000597
| -459.044455
| 31.429
|
OCC1CC(=O)CC1=O
|
O=C1CC(=O)C(CO)C1
| false
|
CCC1CC(C)CC1C
|
O=C1CCC(=O)C1
| 128.127
| 29.8238
| -0.4731
| 3
| 1
|
9,503
| 2.69499
| 1.82381
| 1.67222
| 1.0214
| 65.46
| -0.2281
| -0.0287
| 0.1994
| 887.7671
| 0.139923
| -400.977996
| -400.969276
| -400.968332
| -401.011316
| 31.263
|
CC1(NCC1O)C=O
|
CC1(C=O)NCC1O
| false
|
CCC1(C)CCC1C
|
C1CNC1
| 115.132
| 28.4785
| -1.0919
| 3
| 2
|
45,639
| 5.83905
| 0.8858
| 0.77645
| 2.7471
| 72.59
| -0.2487
| -0.0136
| 0.2351
| 1,377.5706
| 0.111873
| -416.824206
| -416.815836
| -416.814892
| -416.857905
| 30.529
|
O=C1CN=C(CC#C)N1
|
C#CCC1=NCC(=O)N1
| false
|
CCCC1CCC(C)C1
|
O=C1CN=CN1
| 122.127
| 33.8947
| -0.462
| 2
| 1
|
44,338
| 3.44195
| 2.04126
| 1.6386
| 3.5644
| 59.81
| -0.2585
| -0.0392
| 0.2193
| 786.9674
| 0.091891
| -452.743063
| -452.737374
| -452.73643
| -452.773122
| 22.825
|
O=C1OC2C3N=CN1C23
|
O=C1OC2C3N=CN1C32
| false
|
CC1CC2C3CCC1C32
|
O=C1OC2C3N=CN1C32
| 124.099
| 28.176
| -0.4001
| 3
| 0
|
60,230
| 2.92824
| 0.92945
| 0.85666
| 3.797
| 78.55
| -0.2701
| 0.0102
| 0.2803
| 1,470.1545
| 0.181611
| -424.263582
| -424.253883
| -424.252939
| -424.298973
| 35.165
|
CC(C)CC1COC1=O
|
CC(C)CC1COC1=O
| true
|
CC(C)CC1CCC1C
|
O=C1CCO1
| 128.171
| 33.904
| 1.2055
| 2
| 0
|
112,646
| 2.19444
| 1.3622
| 0.92333
| 1.3415
| 83.59
| -0.2372
| 0.0318
| 0.269
| 1,360.7253
| 0.193472
| -404.390795
| -404.380801
| -404.379857
| -404.426319
| 36.429
|
CCC1OC(C)=NC1C
|
CCC1OC(C)=NC1C
| true
|
CCC1CC(C)CC1C
|
C1=NCCO1
| 127.187
| 37.735
| 1.6021
| 2
| 0
|
96,348
| 2.01943
| 1.64264
| 1.17941
| 1.1653
| 88.18
| -0.2392
| 0.0785
| 0.3176
| 1,216.2864
| 0.229046
| -389.517427
| -389.507689
| -389.506745
| -389.550898
| 38.855
|
CC1CCCOC1(C)C
|
CC1CCCOC1(C)C
| true
|
CC1CCCCC1(C)C
|
C1CCOCC1
| 128.215
| 38.429
| 2.2115
| 1
| 0
|
61,008
| 3.56302
| 0.99377
| 0.87235
| 4.4221
| 67.45
| -0.2461
| -0.0491
| 0.197
| 1,291.4758
| 0.121729
| -475.000009
| -474.991001
| -474.990057
| -475.035008
| 31.707
|
OC(C=O)C1NC1C=O
|
O=CC(O)C1NC1C=O
| false
|
CCC(C)C1CC1CC
|
C1CN1
| 129.115
| 28.8465
| -1.9145
| 4
| 2
|
108,460
| 2.39825
| 1.73425
| 1.25723
| 5.3311
| 70.58
| -0.2435
| 0.0106
| 0.2541
| 1,023.9475
| 0.136513
| -455.100531
| -455.092464
| -455.09152
| -455.13307
| 30.708
|
OCC12OCC1NC2=N
|
N=C1NC2COC12CO
| false
|
CCC12CCC1CC2C
|
N=C1NC2COC12
| 128.131
| 30.4192
| -1.30323
| 3
| 3
|
30,524
| 3.39047
| 1.10336
| 0.83706
| 4.4417
| 83.82
| -0.1926
| -0.0142
| 0.1784
| 1,325.6529
| 0.124851
| -434.116831
| -434.108186
| -434.107242
| -434.150384
| 31.262
|
CC1=C(OC=N1)N=CN
|
Cc1ncoc1N=CN
| false
|
CCCC1CCCC1C
|
c1cocn1
| 125.131
| 33.5794
| 0.60152
| 3
| 1
|
110,424
| 4.56612
| 1.05
| 0.96588
| 1.599
| 75.1
| -0.2408
| 0.0752
| 0.316
| 1,239.0999
| 0.158976
| -422.959903
| -422.951637
| -422.950693
| -422.992506
| 32.446
|
OCC1C2C3C1CC23O
|
OCC1C2CC3(O)C1C23
| false
|
CCC1C2CC3(C)C1C23
|
C1C2CC3C1C23
| 126.155
| 30.6126
| -0.3945
| 2
| 2
|
9,776
| 3.49901
| 1.51118
| 1.48171
| 1.0289
| 70.38
| -0.2425
| 0.0847
| 0.3272
| 985.6545
| 0.17683
| -386.134928
| -386.126368
| -386.125424
| -386.168321
| 31.683
|
COC1(C)CCOC1
|
COC1(C)CCOC1
| true
|
CCC1(C)CCCC1
|
C1CCOC1
| 116.16
| 30.85
| 0.8118
| 2
| 0
|
132,788
| 2.45508
| 1.84639
| 1.05417
| 3.3953
| 60.39
| -0.2447
| -0.0219
| 0.2228
| 994.4595
| 0.078065
| -518.114048
| -518.106908
| -518.105964
| -518.145629
| 26.757
|
NC1=C(F)C(F)=NC=N1
|
Nc1ncnc(F)c1F
| false
|
CC1CCCC(C)C1C
|
c1cncnc1
| 131.085
| 26.3604
| 0.337
| 3
| 1
|
5,318
| 4.3323
| 1.5128
| 1.21468
| 3.261
| 73.47
| -0.2165
| 0.0366
| 0.2532
| 1,021.574
| 0.155329
| -344.034746
| -344.026805
| -344.025861
| -344.067254
| 29.776
|
CC(C)C1=CNC=N1
|
CC(C)c1c[nH]cn1
| false
|
CC(C)C1CCCC1
|
c1c[nH]cn1
| 110.16
| 32.6767
| 1.5331
| 1
| 1
|
35,821
| 2.72508
| 1.56563
| 1.18711
| 5.8541
| 75.03
| -0.236
| 0.0283
| 0.2643
| 1,059.9401
| 0.151322
| -398.10976
| -398.102111
| -398.101167
| -398.142343
| 29.347
|
N#CC1NCC2CNC12
|
N#CC1NCC2CNC21
| false
|
CCC1CCC2CCC12
|
C1NCC2NCC12
| 123.159
| 32.6844
| -0.93022
| 3
| 2
|
10,100
| 2.30209
| 1.67496
| 1.09177
| 3.8265
| 66.8
| -0.2744
| 0.0012
| 0.2755
| 1,083.5428
| 0.129652
| -379.963752
| -379.954796
| -379.953852
| -379.998324
| 30.606
|
CCC(NC=O)C#N
|
CCC(C#N)NC=O
| false
|
CCCC(CC)CC
| 112.132
| 28.8917
| 0.03458
| 2
| 1
|
|
50,998
| 2.8587
| 1.08006
| 0.92111
| 2.5425
| 83.05
| -0.2527
| -0.0271
| 0.2256
| 1,344.1407
| 0.181224
| -387.066864
| -387.057515
| -387.056571
| -387.102103
| 34.742
|
O=CCC1(CC1)C1CC1
|
O=CCC1(C2CC2)CC1
| false
|
CCCC1(C2CC2)CC1
|
C1CC1C1CC1
| 124.183
| 35.072
| 1.7656
| 1
| 0
|
32,276
| 2.53013
| 1.49181
| 0.94395
| 1.782
| 78.77
| -0.2136
| 0.0081
| 0.2217
| 1,191.4125
| 0.137024
| -421.888923
| -421.880646
| -421.879702
| -421.921948
| 31.443
|
OCC1=CC=CC=C1O
|
OCc1ccccc1O
| false
|
CCC1CCCCC1C
|
c1ccccc1
| 124.139
| 34.0296
| 0.8845
| 2
| 2
|
107,667
| 3.04522
| 1.26922
| 1.06762
| 0.4326
| 81.95
| -0.2177
| 0.0854
| 0.3031
| 1,233.3894
| 0.195593
| -404.325411
| -404.31672
| -404.315776
| -404.358678
| 33.766
|
CCC12CN1CCOC2
|
CCC12COCCN1C2
| false
|
CCC12CCCCC1C2
|
C1CN2CC2CO1
| 127.187
| 35.414
| 0.481
| 2
| 0
|
127,176
| 4.46104
| 1.09449
| 0.88376
| 1.4345
| 68.47
| -0.2522
| -0.0481
| 0.2041
| 1,204.3785
| 0.099882
| -470.001165
| -469.992899
| -469.991955
| -470.035252
| 28.593
|
CN(C=O)C1=CN=NO1
|
CN(C=O)c1cnno1
| false
|
CCC(C)C1CCCC1
|
c1conn1
| 127.103
| 28.765
| -0.3378
| 4
| 0
|
108,353
| 2.5397
| 1.63495
| 1.28466
| 2.0915
| 77.23
| -0.2235
| 0.0644
| 0.2879
| 1,058.2199
| 0.171702
| -403.068515
| -403.06051
| -403.059566
| -403.100747
| 32.027
|
OCC12CCC1N1CC21
|
OCC12CCC1N1CC12
| false
|
CCC12CCC1C1CC12
|
C1CC2C1C1CN21
| 125.171
| 33.0348
| -0.1747
| 2
| 1
|
51,171
| 3.65985
| 0.99886
| 0.89446
| 2.8225
| 82.65
| -0.2413
| -0.0182
| 0.2231
| 1,355.3913
| 0.183047
| -387.107894
| -387.099258
| -387.098314
| -387.141902
| 32.858
|
O=CCC12CC1CCC2
|
O=CCC12CCCC1C2
| false
|
CCCC12CCCC1C2
|
C1CC2CC2C1
| 124.183
| 35.072
| 1.7656
| 1
| 0
|
44,217
| 3.39848
| 1.48184
| 1.19349
| 1.9736
| 68.39
| -0.246
| -0.0689
| 0.177
| 986.7768
| 0.102611
| -436.733126
| -436.726208
| -436.725264
| -436.764749
| 26.313
|
O=C1NC2C1C=CC2=O
|
O=C1NC2C(=O)C=CC12
| false
|
CC1CC2C(C)CCC12
|
O=C1NC2C(=O)C=CC12
| 123.111
| 29.5677
| -0.7601
| 2
| 1
|
132,763
| 2.35443
| 1.80047
| 1.02671
| 0.2604
| 71.26
| -0.2364
| -0.0144
| 0.222
| 1,071.4919
| 0.113104
| -461.991696
| -461.983965
| -461.983021
| -462.024147
| 29.046
|
CC1=C(F)C=CN=C1O
|
Cc1c(F)ccnc1O
| false
|
CC1CCCC(C)C1C
|
c1ccncc1
| 127.118
| 30.5968
| 1.23472
| 2
| 1
|
15,352
| 5.40519
| 1.00304
| 0.94614
| 4.67
| 69.59
| -0.2628
| 0.0411
| 0.3039
| 1,237.7961
| 0.141126
| -363.851314
| -363.842709
| -363.841765
| -363.88521
| 30.194
|
COC1CC1CC#N
|
COC1CC1CC#N
| true
|
CCCC1CC1CC
|
C1CC1
| 111.144
| 29.134
| 0.93498
| 2
| 0
|
96,238
| 2.35937
| 1.59306
| 1.13867
| 3.2855
| 76.65
| -0.2365
| 0.0221
| 0.2586
| 1,133.1612
| 0.171449
| -440.288343
| -440.279406
| -440.278462
| -440.32198
| 33.802
|
CC1N=COCCC1O
|
CC1N=COCCC1O
| true
|
CC1CCCCCC1C
|
C1=NCCCCO1
| 129.159
| 34.5298
| 0.1844
| 3
| 1
|
81,988
| 2.35463
| 1.42794
| 1.28495
| 4.0735
| 82.66
| -0.274
| 0.0385
| 0.3125
| 1,121.0316
| 0.170627
| -366.006041
| -365.997103
| -365.996159
| -366.039085
| 34.429
|
CC1C2CC2C1(C)C#N
|
CC1C2CC2C1(C)C#N
| true
|
CCC1(C)C(C)C2CC21
|
C1CC2CC12
| 121.183
| 34.481
| 1.80208
| 1
| 0
|
116,798
| 3.65364
| 0.66926
| 0.66038
| 2.1665
| 76.26
| -0.2426
| 0.0139
| 0.2566
| 1,785.891
| 0.157247
| -456.372342
| -456.361975
| -456.361031
| -456.409577
| 36.223
|
CCN=COCC(N)=O
|
CCN=COCC(N)=O
| true
|
CCCCCCC(C)C
| 130.147
| 34.1794
| -0.4635
| 3
| 1
|
|
4,016
| 3.54326
| 1.08891
| 0.92122
| 2.4532
| 63.88
| -0.2561
| -0.008
| 0.248
| 1,243.3929
| 0.140288
| -438.079288
| -438.069958
| -438.069014
| -438.113875
| 32.969
|
OCCC(CO)=NO
|
OCCC(CO)=NO
| true
|
CCCC(CC)CC
| 119.12
| 28.0101
| -0.8087
| 4
| 3
|
|
39,935
| 2.95081
| 1.58784
| 1.22124
| 1.7555
| 82.1
| -0.2272
| 0.0249
| 0.2521
| 1,063.4739
| 0.16085
| -385.876377
| -385.86896
| -385.868016
| -385.908113
| 30.084
|
C1CC11C=CCC2OC12
|
C1=CC2(CC2)C2OC2C1
| false
|
C1CC2CC2C2(C1)CC2
|
C1=CC2(CC2)C2OC2C1
| 122.167
| 34.085
| 1.4939
| 1
| 0
|
94,014
| 3.1721
| 1.08103
| 1.01859
| 3.0557
| 79.23
| -0.2389
| -0.0299
| 0.209
| 1,258.7029
| 0.158738
| -423.043425
| -423.034723
| -423.033779
| -423.077225
| 32.338
|
CC1OCC(C=O)C=C1
|
CC1C=CC(C=O)CO1
| false
|
CCC1CCC(C)CC1
|
C1=CCOCC1
| 126.155
| 34.108
| 0.7764
| 2
| 0
|
127,052
| 5.93028
| 0.7333
| 0.6607
| 3.3368
| 75.44
| -0.2513
| -0.0069
| 0.2444
| 1,672.7904
| 0.146776
| -439.073007
| -439.063991
| -439.063046
| -439.108745
| 31.238
|
CCOCC1=CC=NO1
|
CCOCc1ccno1
| false
|
CCCCC1CCCC1
|
c1cnoc1
| 127.143
| 31.833
| 1.2111
| 3
| 0
|
72,770
| 2.76819
| 1.7822
| 1.49751
| 2.2604
| 77.35
| -0.2331
| -0.0036
| 0.2294
| 953.0119
| 0.148555
| -401.880453
| -401.873079
| -401.872135
| -401.911819
| 29.74
|
CC12OCC1=CC1NC21
|
CC12OCC1=CC1NC12
| false
|
CC12CCC1CC1CC12
|
C1=C2COC2C2NC12
| 123.155
| 33.1517
| 0.0557
| 2
| 1
|
123,159
| 7.03253
| 0.46465
| 0.45144
| 2.4668
| 88.34
| -0.2436
| 0.0792
| 0.3228
| 2,507.5256
| 0.216229
| -405.51623
| -405.505325
| -405.504381
| -405.554072
| 38.095
|
CCCCOCC1CN1
|
CCCCOCC1CN1
| true
|
CCCCCCC1CC1
|
C1CN1
| 129.203
| 37.5177
| 0.7749
| 2
| 1
|
32,950
| 4.11432
| 0.87041
| 0.73967
| 0.5356
| 77.76
| -0.1795
| 0.0492
| 0.2287
| 1,521.9009
| 0.14731
| -439.105211
| -439.095967
| -439.095023
| -439.139845
| 33.482
|
COCC1=CC=C(O)N1
|
COCc1ccc(O)[nH]1
| false
|
CCCC1CCC(C)C1
|
c1cc[nH]c1
| 127.143
| 33.1705
| 0.8667
| 2
| 2
|
48,609
| 2.71484
| 1.36611
| 1.06442
| 1.623
| 76.83
| -0.2322
| -0.0437
| 0.1885
| 1,125.7433
| 0.122906
| -400.631854
| -400.623758
| -400.622814
| -400.664987
| 30.243
|
O=CC12CN(C1)C2C#C
|
C#CC1N2CC1(C=O)C2
| false
|
CCC1C2CC1(CC)C2
|
C1C2CN1C2
| 121.139
| 32.691
| -0.4973
| 2
| 0
|
129,770
| 3.52878
| 1.63057
| 1.1249
| 4.5783
| 75.33
| -0.2051
| -0.0279
| 0.1772
| 1,014.027
| 0.115893
| -412.989317
| -412.982403
| -412.981459
| -413.020486
| 27.01
|
NC1=C2CC=CN2N=N1
|
Nc1nnn2c1CC=C2
| false
|
CC1CCC2CCCC12
|
C1=Cn2nncc2C1
| 122.131
| 33.4684
| -0.1129
| 4
| 1
|
83,056
| 2.76746
| 1.53297
| 1.268
| 4.6515
| 69.89
| -0.2705
| -0.0146
| 0.256
| 1,008.6771
| 0.113268
| -416.814583
| -416.806907
| -416.805963
| -416.846847
| 28.444
|
CC1C2OC=NC12C#N
|
CC1C2OC=NC12C#N
| true
|
CCC12CCCC1C2C
|
C1=NC2CC2O1
| 122.127
| 30.873
| 0.32558
| 3
| 0
|
72,903
| 2.62136
| 1.79175
| 1.41042
| 1.7176
| 80.5
| -0.2534
| 0.0881
| 0.3415
| 1,013.2206
| 0.184107
| -387.081218
| -387.073563
| -387.072619
| -387.112821
| 31.547
|
CC12CCC1C1OC1C2
|
CC12CCC1C1OC1C2
| true
|
CC12CCC1C1CC1C2
|
C1CC2C1CC1OC12
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
60,145
| 3.6303
| 0.89032
| 0.81764
| 1.9475
| 78.7
| -0.2325
| 0.0711
| 0.3037
| 1,480.9544
| 0.181464
| -424.177903
| -424.168668
| -424.167724
| -424.212464
| 34.79
|
CC(O)CC1C2COC12
|
CC(O)CC1C2COC21
| false
|
CC(C)CC1C2CCC21
|
C1OC2CC12
| 128.171
| 33.0178
| 0.4021
| 2
| 1
|
132,692
| 3.22171
| 1.35338
| 0.95303
| 0.849
| 64.38
| -0.2203
| -0.0239
| 0.1963
| 1,102.1634
| 0.089724
| -497.913609
| -497.906447
| -497.905503
| -497.945088
| 27.801
|
OC1=NC=C(O)C(F)=C1
|
Oc1cc(F)c(O)cn1
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 129.09
| 27.5246
| 0.6319
| 3
| 2
|
126,288
| 5.8388
| 0.86326
| 0.79608
| 3.1638
| 81.8
| -0.254
| -0.0319
| 0.222
| 1,433.3075
| 0.123221
| -400.721831
| -400.713265
| -400.71232
| -400.755679
| 31.199
|
CCC1=CC(=NO1)C#C
|
C#Cc1cc(CC)on1
| false
|
CCC1CCC(CC)C1
|
c1cnoc1
| 121.139
| 33.816
| 1.2183
| 2
| 0
|
116,716
| 6.02071
| 0.67842
| 0.63794
| 2.807
| 86.81
| -0.233
| 0.0229
| 0.256
| 1,778.8334
| 0.170465
| -403.152753
| -403.14341
| -403.142466
| -403.18829
| 33.246
|
COC=NC1CC=CC1
|
COC=NC1CC=CC1
| true
|
CCCCC1CCCC1
|
C1=CCCC1
| 125.171
| 37.663
| 1.3797
| 2
| 0
|
36,070
| 4.48541
| 1.19134
| 1.11312
| 4.6609
| 71.28
| -0.2298
| 0.0249
| 0.2546
| 1,075.3055
| 0.112791
| -379.553968
| -379.546927
| -379.545983
| -379.586047
| 26.782
|
N#CCC12C3C4C1N4C23
|
N#CCC12C3C4C1N4C32
| false
|
CCCC12C3C4C3C1C42
|
C12C3C1N1C2C31
| 118.139
| 29.356
| -0.03512
| 2
| 0
|
46,402
| 3.88542
| 0.80997
| 0.71275
| 2.4412
| 79.25
| -0.2595
| 0.0205
| 0.2801
| 1,553.4117
| 0.146732
| -401.915173
| -401.906097
| -401.905152
| -401.949816
| 33.017
|
N=C1OCC1CCC#C
|
C#CCCC1COC1=N
| false
|
CCCCC1CCC1C
|
N=C1CCO1
| 123.155
| 35.2357
| 1.02347
| 2
| 1
|
89,704
| 3.14247
| 1.2406
| 1.0769
| 2.8384
| 82.93
| -0.2453
| -0.0239
| 0.2214
| 1,201.9829
| 0.18345
| -387.098286
| -387.089984
| -387.08904
| -387.131143
| 32.582
|
CC1CC2(CC1C2)C=O
|
CC1CC2(C=O)CC1C2
| false
|
CCC12CC(C)C(C1)C2
|
C1CC2CC1C2
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
96,535
| 2.3916
| 1.52754
| 1.02913
| 2.6781
| 71.65
| -0.2539
| -0.0316
| 0.2222
| 1,161.5369
| 0.159897
| -460.183993
| -460.175669
| -460.174725
| -460.217027
| 32.027
|
OC1CCCOCC1=O
|
O=C1COCCCC1O
| false
|
CC1CCCCCC1C
|
O=C1CCCCOC1
| 130.143
| 31.0668
| -0.2732
| 3
| 1
|
31,858
| 4.90601
| 1.03844
| 0.8625
| 2.0848
| 81.67
| -0.1935
| -0.0133
| 0.1802
| 1,311.5769
| 0.137747
| -418.065917
| -418.057628
| -418.056683
| -418.098698
| 31.214
|
COC1=NC=C(N)C=C1
|
COc1ccc(N)cn1
| false
|
CCC1CCC(C)CC1
|
c1ccncc1
| 124.143
| 35.2014
| 0.6724
| 3
| 1
|
41,747
| 3.53179
| 1.58691
| 1.45997
| 0.3894
| 77.65
| -0.2077
| 0.088
| 0.2957
| 977.9785
| 0.175294
| -403.116169
| -403.109537
| -403.108593
| -403.146763
| 28.15
|
C1CC2C3OCCN2C13
|
C1CN2C3CCC2C3O1
| false
|
C1CC2C3CCC2C3C1
|
C1CN2C3CCC2C3O1
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
107,028
| 2.97857
| 1.2397
| 1.04522
| 0.5127
| 71.1
| -0.2516
| 0.0552
| 0.3068
| 1,181.3698
| 0.158431
| -460.120693
| -460.111468
| -460.110524
| -460.154778
| 34.613
|
OCC12CC1C(O)C2O
|
OCC12CC1C(O)C2O
| true
|
CCC12CC1C(C)C2C
|
C1CC2CC12
| 130.143
| 29.6394
| -1.2796
| 3
| 3
|
31,853
| 5.17916
| 1.0591
| 0.88418
| 0.5599
| 73.21
| -0.2192
| -0.0445
| 0.1747
| 1,244.9853
| 0.11384
| -453.999454
| -453.991729
| -453.990785
| -454.03188
| 28.665
|
COC1=CN=C(O)C=N1
|
COc1cnc(O)cn1
| false
|
CCC1CCC(C)CC1
|
c1cnccn1
| 126.115
| 30.2488
| 0.1908
| 4
| 1
|
32,074
| 2.75805
| 1.2754
| 0.88166
| 1.0971
| 82.34
| -0.2438
| -0.014
| 0.2298
| 1,299.7297
| 0.148287
| -402.011847
| -402.002956
| -402.002012
| -402.046648
| 31.904
|
CC1=CC(CO)=NC=C1
|
Cc1ccnc(CO)c1
| false
|
CCC1CCCC(C)C1
|
c1ccncc1
| 123.155
| 34.8968
| 0.88232
| 2
| 1
|
38,645
| 2.729
| 2.22811
| 1.91585
| 1.2634
| 77.06
| -0.2237
| 0.0182
| 0.2419
| 833.0443
| 0.16476
| -385.890986
| -385.885277
| -385.884333
| -385.920559
| 26.129
|
C1C2OC3CC2C=CC13
|
C1=CC2CC3OC2CC13
| false
|
C1CC2CC3CC2CC13
|
C1=CC2CC3OC2CC13
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
60,476
| 5.88512
| 0.5169
| 0.49167
| 3.9433
| 84.86
| -0.272
| 0.0332
| 0.3053
| 2,230.0411
| 0.191806
| -404.367912
| -404.356864
| -404.35592
| -404.405393
| 38.301
|
CC(C)COCCC#N
|
CC(C)COCCC#N
| true
|
CCCCCCC(C)C
| 127.187
| 35.887
| 1.57268
| 2
| 0
|
|
5,730
| 4.08569
| 2.22778
| 1.48472
| 3.8229
| 65.35
| -0.1917
| 0.0233
| 0.215
| 801.4907
| 0.109253
| -378.702383
| -378.696072
| -378.695128
| -378.732869
| 24.132
|
N=C1OC=C2CCN12
|
N=c1occ2n1CC2
| false
|
CC1CCC2CCC12
|
N=c1occ2n1CC2
| 110.116
| 26.2567
| 0.11667
| 3
| 1
|
38,586
| 3.62701
| 1.70473
| 1.52761
| 2.7191
| 74.98
| -0.2355
| 0.0721
| 0.3076
| 910.656
| 0.149964
| -401.836108
| -401.829819
| -401.828875
| -401.866328
| 27.164
|
C1C2N1CC1C3CC21O3
|
C1C2C3CC2(O3)C2CN12
| false
|
C1C2CC3C4CC3(C4)C12
|
C1C2C3CC2(O3)C2CN12
| 123.155
| 31.072
| -0.1583
| 2
| 0
|
85,628
| 3.28588
| 1.0721
| 0.84824
| 4.4078
| 86.2
| -0.2218
| -0.0443
| 0.1775
| 1,361.773
| 0.159031
| -382.091353
| -382.082222
| -382.081278
| -382.125261
| 33.46
|
CC1C=C(CN1C)C#N
|
CC1C=C(C#N)CN1C
| false
|
CCC1CC(C)C(C)C1
|
C1=CCNC1
| 122.171
| 35.788
| 0.77028
| 2
| 0
|
72,757
| 3.13755
| 1.45875
| 1.18565
| 4.596
| 79.69
| -0.2392
| -0.0274
| 0.2119
| 1,072.743
| 0.149038
| -401.975024
| -401.967345
| -401.966401
| -402.006786
| 30.756
|
CC12CCC1=CC(=O)N2
|
CC12CCC1=CC(=O)N2
| true
|
CC1CC2CCC2(C)C1
|
O=C1C=C2CCC2N1
| 123.155
| 33.8647
| 0.5951
| 1
| 1
|
107,781
| 2.90962
| 1.6642
| 1.28905
| 2.4002
| 67.78
| -0.2442
| -0.0192
| 0.225
| 974.7113
| 0.124709
| -437.823892
| -437.816474
| -437.81553
| -437.855903
| 28.509
|
OCC12CN3C(C13)C2=O
|
O=C1C2C3N2CC13CO
| false
|
CCC12CC3C(C1C)C32
|
O=C1C2CN3C1C23
| 125.127
| 28.8078
| -1.3858
| 3
| 1
|
115,070
| 3.02159
| 1.24796
| 0.97915
| 1.5848
| 83.33
| -0.2208
| 0.0264
| 0.2472
| 1,245.7521
| 0.184274
| -387.08775
| -387.07928
| -387.078336
| -387.120743
| 33.24
|
OCC1CC=CC2CC12
|
OCC1CC=CC2CC21
| false
|
CCC1CCCC2CC12
|
C1=CC2CC2CC1
| 124.183
| 35.9298
| 1.1909
| 1
| 1
|
78,110
| 2.25638
| 1.62679
| 1.15742
| 2.8181
| 78.63
| -0.2303
| 0.0609
| 0.2912
| 1,147.6624
| 0.180776
| -424.205566
| -424.196263
| -424.195319
| -424.238565
| 36.981
|
CC12CC(C)(O)C1C2O
|
CC1(O)CC2(C)C(O)C12
| false
|
CC1C2C(C)(C)CC12C
|
C1CC2CC12
| 128.171
| 32.8446
| 0.1381
| 2
| 2
|
124,388
| 3.1956
| 1.23759
| 0.95524
| 2.6061
| 79.66
| -0.2345
| 0.0244
| 0.2589
| 1,217.2356
| 0.136695
| -380.861444
| -380.852887
| -380.851943
| -380.895547
| 31.718
|
CC(C#C)C1=CC=NN1
|
C#CC(C)c1ccn[nH]1
| false
|
CCC(C)C1CCCC1
|
c1cn[nH]c1
| 120.155
| 35.8357
| 1.1464
| 1
| 1
|
71,201
| 2.75759
| 1.99341
| 1.45941
| 1.5384
| 79.28
| -0.2163
| 0.023
| 0.2394
| 949.5903
| 0.160449
| -385.870721
| -385.863534
| -385.86259
| -385.901691
| 30.08
|
CC12CC=CC3C(O1)C23
|
CC12CC=CC3C(O1)C32
| false
|
CC12CCCC3C(C1)C32
|
C1=CC2C3OC(C1)C23
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
115,636
| 2.44333
| 1.15144
| 0.98217
| 2.1999
| 79.02
| -0.2505
| 0.0708
| 0.3214
| 1,306.7427
| 0.181443
| -424.187015
| -424.177454
| -424.17651
| -424.221692
| 35.9
|
OCC1CCC11CC1O
|
OCC1CCC12CC2O
| false
|
CCC1CCC12CC2C
|
C1CC2(C1)CC2
| 128.171
| 32.8666
| 0.1397
| 2
| 2
|
3,408
| 4.0634
| 2.80079
| 2.2985
| 1.6839
| 56.11
| -0.2333
| 0.0703
| 0.3036
| 641.845
| 0.124948
| -345.604177
| -345.597757
| -345.596813
| -345.634059
| 24.821
|
CC1OC2C(O)C12
|
CC1OC2C(O)C12
| true
|
CC1CC2C(C)C12
|
C1OC2CC12
| 100.117
| 23.8318
| -0.2356
| 2
| 1
|
9,295
| 3.8806
| 0.98483
| 0.85785
| 3.7552
| 63.4
| -0.2631
| 0.0167
| 0.2798
| 1,317.4801
| 0.140392
| -438.116638
| -438.107393
| -438.106449
| -438.151891
| 31.963
|
OCC(O)COC=N
|
N=COCC(O)CO
| false
|
CCCCC(C)CC
| 119.12
| 27.8283
| -1.03673
| 4
| 3
|
|
46,893
| 2.91385
| 1.63277
| 1.28812
| 6.036
| 71.63
| -0.2529
| -0.0412
| 0.2117
| 984.1027
| 0.126576
| -437.887815
| -437.880728
| -437.879784
| -437.919444
| 27.68
|
O=C1OCC2NC2C=C1
|
O=C1C=CC2NC2CO1
| false
|
CC1CCC2CC2CC1
|
O=C1C=CC2NC2CO1
| 125.127
| 30.8107
| -0.5602
| 3
| 1
|
36,890
| 3.81832
| 1.0112
| 0.96275
| 2.3116
| 82.67
| -0.2379
| 0.0654
| 0.3032
| 1,321.9992
| 0.184018
| -383.18669
| -383.17844
| -383.177496
| -383.220273
| 31.908
|
C(C1CN1)N1C2CCC12
|
C1NC1CN1C2CCC21
| false
|
C1CC1CC1C2CCC21
|
C1NC1CN1C2CCC21
| 124.187
| 35.3067
| -0.1952
| 2
| 1
|
109,758
| 2.66621
| 1.18832
| 1.14534
| 6.4896
| 68.3
| -0.2505
| 0.0169
| 0.2673
| 1,162.5229
| 0.14924
| -476.236249
| -476.227809
| -476.226865
| -476.26949
| 32.114
|
[NH3+]CC1C(O)C1C([O-])=O
|
[NH3+]CC1C(O)C1C(=O)[O-]
| false
|
CCC1C(C)C1C(C)C
|
C1CC1
| 131.131
| 25.7489
| -3.4149
| 3
| 2
|
10,572
| 2.59785
| 1.95853
| 1.31536
| 3.2046
| 69.72
| -0.269
| -0.0095
| 0.2595
| 936.3432
| 0.105423
| -341.534879
| -341.526726
| -341.525782
| -341.567232
| 29.547
|
CC1NC1(C#C)C#N
|
C#CC1(C#N)NC1C
| false
|
CCC1(CC)CC1C
|
C1CN1
| 106.128
| 29.7747
| -0.12632
| 2
| 1
|
16,566
| 2.71685
| 2.40681
| 1.96972
| 0.0177
| 79.56
| -0.2861
| 0.0753
| 0.3614
| 846.0212
| 0.205785
| -313.109072
| -313.102462
| -313.101518
| -313.139291
| 28.268
|
C1CC2CC1CCC2
|
C1CC2CCC(C1)C2
| false
|
C1CC2CCC(C1)C2
|
C1CC2CCC(C1)C2
| 110.2
| 34.682
| 2.5866
| 0
| 0
|
122,690
| 3.71602
| 0.82542
| 0.76065
| 1.3472
| 75.49
| -0.2483
| 0.0738
| 0.3221
| 1,551.0998
| 0.182624
| -461.350432
| -461.34096
| -461.340016
| -461.386538
| 33.854
|
OCCOC1CCOC1
|
OCCOC1CCOC1
| true
|
CCCCC1CCCC1
|
C1CCOC1
| 132.159
| 32.2618
| -0.2158
| 3
| 1
|
129,007
| 4.05394
| 1.85427
| 1.27231
| 5.0586
| 69.76
| -0.2635
| -0.0897
| 0.1738
| 870.1678
| 0.083174
| -427.878668
| -427.873174
| -427.87223
| -427.908515
| 21.628
|
[N-]1[NH+]=CN=C2N=CN=C12
|
c1nc2nc[nH+][n-]c-2n1
| false
|
C1CCC2CCCC2C1
|
c1nc2nc[nH+][n-]c-2n1
| 121.103
| 26.3247
| -1.2523
| 3
| 0
|
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