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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
90,320
| 2.32493
| 1.65302
| 1.17623
| 0.4514
| 91.62
| -0.2197
| 0.0291
| 0.2488
| 1,163.9252
| 0.207057
| -351.14381
| -351.13512
| -351.134176
| -351.177053
| 34.711
|
CC1CC2=CCC(C)C12
|
CC1CC=C2CC(C)C21
| false
|
CC1CCC2CC(C)C12
|
C1=C2CCC2CC1
| 122.211
| 39.135
| 2.6086
| 0
| 0
|
112,891
| 2.2603
| 1.49936
| 1.15548
| 2.0647
| 77.03
| -0.2512
| 0.0185
| 0.2697
| 1,166.5803
| 0.170964
| -440.30317
| -440.294019
| -440.293075
| -440.337115
| 33.868
|
COC1CC(C)OC1=N
|
COC1CC(C)OC1=N
| true
|
CCC1CC(C)CC1C
|
N=C1CCCO1
| 129.159
| 33.6877
| 0.78747
| 3
| 1
|
87,541
| 2.78279
| 1.50359
| 1.15868
| 3.5716
| 75.08
| -0.2497
| -0.0103
| 0.2394
| 1,088.3909
| 0.135081
| -417.941758
| -417.933659
| -417.932715
| -417.974398
| 30.631
|
CC1OC11C2CN2C1=N
|
CC1OC12C(=N)N1CC12
| false
|
CC1CC12C(C)C1CC12
|
N=C1N2CC2C12CO2
| 124.143
| 31.4987
| -0.18103
| 2
| 1
|
116,653
| 3.54434
| 0.69612
| 0.6626
| 4.365
| 84.95
| -0.2442
| 0.0118
| 0.256
| 1,822.2202
| 0.19088
| -441.484904
| -441.473665
| -441.472721
| -441.522184
| 39.463
|
COC=NC(C)C(C)O
|
COC=NC(C)C(C)O
| true
|
CCCCC(C)C(C)C
| 131.175
| 36.6438
| 0.4304
| 3
| 1
|
|
116,111
| 2.52793
| 1.15675
| 0.84625
| 4.2856
| 79.02
| -0.2308
| -0.007
| 0.2238
| 1,376.4998
| 0.183274
| -424.263332
| -424.254228
| -424.253284
| -424.297423
| 34.252
|
OCC1CCCC(=O)C1
|
O=C1CCCC(CO)C1
| false
|
CCC1CCCC(C)C1
|
O=C1CCCCC1
| 128.171
| 34.0508
| 0.738
| 2
| 1
|
14,795
| 12.64265
| 0.54795
| 0.53575
| 0.2111
| 77.41
| -0.2495
| 0.0868
| 0.3363
| 2,128.0888
| 0.197579
| -387.32419
| -387.313471
| -387.312527
| -387.361213
| 35.753
|
CCCOCCOC
|
CCCOCCOC
| true
|
CCCCCCCC
| 118.176
| 32.986
| 1.0594
| 2
| 0
|
|
109,984
| 1.80101
| 1.64445
| 1.17674
| 4.1778
| 79.5
| -0.2627
| 0.0286
| 0.2913
| 1,177.9769
| 0.170002
| -403.147586
| -403.137948
| -403.137004
| -403.182287
| 34.762
|
COC1C(C)CC1C#N
|
COC1C(C)CC1C#N
| true
|
CCC1CC(C)C1CC
|
C1CCC1
| 125.171
| 33.681
| 1.18098
| 2
| 0
|
122,754
| 5.56852
| 0.51655
| 0.47965
| 2.6502
| 87.53
| -0.2624
| -0.0544
| 0.208
| 2,274.2367
| 0.178888
| -387.082272
| -387.071315
| -387.070371
| -387.119654
| 38.219
|
CCCCCC(=O)C#C
|
C#CC(=O)CCCCC
| false
|
CCCCCC(C)CC
| 124.183
| 37.982
| 1.769
| 1
| 0
|
|
124,498
| 2.59388
| 1.2696
| 1.04729
| 3.3874
| 74.49
| -0.2206
| 0.0014
| 0.222
| 1,214.0511
| 0.147966
| -435.276419
| -435.267391
| -435.266447
| -435.31081
| 33.125
|
CC(C)C1=C(O)N=NN1
|
CC(C)c1[nH]nnc1O
| false
|
CC(C)C1CCCC1C
|
c1c[nH]nn1
| 127.147
| 32.1365
| 0.6337
| 3
| 2
|
41,071
| 4.09489
| 1.87975
| 1.66155
| 2.5444
| 69.39
| -0.2222
| 0.0611
| 0.2832
| 819.5986
| 0.126435
| -400.598109
| -400.592499
| -400.591555
| -400.62773
| 24.352
|
C1OC23C4C5C(C12)C3N45
|
C1OC23C1C1C4C2N4C13
| false
|
C1CC23C1C1C4C(C42)C13
|
C1OC23C1C1C4C2N4C13
| 121.139
| 28.866
| -0.55
| 2
| 0
|
34,100
| 3.41886
| 1.5106
| 1.30833
| 3.2844
| 75.71
| -0.2582
| 0.0244
| 0.2827
| 986.0014
| 0.138808
| -380.851866
| -380.844982
| -380.844038
| -380.883017
| 27.647
|
N#CC12CC3C1N3CC2
|
N#CC12CCN3C(C1)C32
| false
|
CCC12CCC3C(C1)C32
|
C1CN2C3CC1C32
| 120.155
| 31.562
| 0.35658
| 2
| 0
|
84,225
| 2.99409
| 1.56156
| 1.31954
| 1.3385
| 75.91
| -0.2124
| -0.0342
| 0.1782
| 991.7838
| 0.135285
| -421.711367
| -421.703848
| -421.702904
| -421.742879
| 30.602
|
OC1C=C2CC3(O)C1C23
|
OC1C=C2CC3(O)C2C13
| false
|
CC1CC2CC3(C)C1C23
|
C1=C2CC3C(C1)C23
| 124.139
| 30.6366
| -0.3319
| 2
| 2
|
62,749
| 2.48974
| 1.56006
| 1.26309
| 2.9507
| 74.07
| -0.246
| 0.0197
| 0.2657
| 1,065.0803
| 0.145125
| -439.05879
| -439.049634
| -439.04869
| -439.092026
| 34.537
|
CC1(O)C2OC(=N)C12C
|
CC1(O)C2OC(=N)C21C
| false
|
CC1CC2C(C)(C)C12C
|
N=C1OC2CC12
| 127.143
| 31.3305
| 0.13337
| 3
| 2
|
88,205
| 3.51218
| 1.21345
| 1.03483
| 3.2855
| 71.61
| -0.25
| 0.081
| 0.331
| 1,196.2904
| 0.159373
| -460.141724
| -460.133421
| -460.132477
| -460.174592
| 31.468
|
CC1OC11COCOC1
|
CC1OC12COCOC2
| false
|
CC1CC12CCCCC2
|
C1OCC2(CO1)CO2
| 130.143
| 30.049
| 0.1482
| 3
| 0
|
114,205
| 2.76342
| 1.18583
| 1.02299
| 1.9217
| 78.73
| -0.2542
| 0.0664
| 0.3206
| 1,278.5187
| 0.181324
| -424.196288
| -424.187012
| -424.186067
| -424.230383
| 35.222
|
CCC1CC2(CO2)C1O
|
CCC1CC2(CO2)C1O
| true
|
CCC1CC2(CC2)C1C
|
C1CC2(C1)CO2
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
109,588
| 2.08913
| 1.48454
| 1.09128
| 3.3697
| 73.88
| -0.2422
| 0.0397
| 0.2819
| 1,203.1558
| 0.181955
| -461.347378
| -461.337832
| -461.336888
| -461.381587
| 36.568
|
CCC1C(O)C(O)C1O
|
CCC1C(O)C(O)C1O
| true
|
CCC1C(C)C(C)C1C
|
C1CCC1
| 132.159
| 31.8014
| -0.8911
| 3
| 3
|
71,695
| 3.65835
| 1.51623
| 1.38158
| 2.7341
| 73.97
| -0.2168
| 0.0645
| 0.2813
| 985.9142
| 0.14801
| -401.890486
| -401.883119
| -401.882175
| -401.921652
| 30.294
|
CC12C3CC4(O)C(C14)N23
|
CC12C3CC4(O)C(C41)N32
| false
|
CC12CC3C4C1C2C34C
|
C1C2C3C2N2C1C32
| 123.155
| 30.8768
| -0.4239
| 2
| 1
|
56,712
| 2.80917
| 1.32471
| 1.02131
| 1.8406
| 75.57
| -0.2586
| 0.0075
| 0.2661
| 1,149.2544
| 0.123332
| -396.862647
| -396.85344
| -396.852496
| -396.896621
| 33.816
|
NC(C#N)C1(CN1)C#C
|
C#CC1(C(N)C#N)CN1
| false
|
CCC(C)C1(CC)CC1
|
C1CN1
| 121.143
| 33.1551
| -1.18752
| 3
| 2
|
5,317
| 4.26348
| 1.44189
| 1.18678
| 1.7379
| 77.47
| -0.1992
| 0.0515
| 0.2507
| 1,061.0868
| 0.166638
| -327.971751
| -327.963568
| -327.962624
| -328.004584
| 31.163
|
CC(C)C1=CNC=C1
|
CC(C)c1cc[nH]c1
| false
|
CC(C)C1CCCC1
|
c1cc[nH]c1
| 109.172
| 34.8817
| 2.1381
| 0
| 1
|
121,229
| 3.12429
| 0.8272
| 0.70729
| 1.9619
| 83.26
| -0.2407
| 0.0845
| 0.3253
| 1,693.675
| 0.204188
| -425.399073
| -425.38852
| -425.387576
| -425.435842
| 36.952
|
CCC1OCC1COC
|
CCC1OCC1COC
| true
|
CCCC1CCC1CC
|
C1COC1
| 130.187
| 35.397
| 1.0578
| 2
| 0
|
54,602
| 2.67383
| 1.44921
| 1.37402
| 4.817
| 70.57
| -0.2444
| 0.0159
| 0.2603
| 1,034.9787
| 0.148813
| -439.079809
| -439.071847
| -439.070902
| -439.113344
| 29.804
|
[O-]C(=O)C12CC[NH+]1CC2
|
O=C([O-])C12CC[NH+]1CC2
| false
|
CC(C)C12CCC1CC2
|
C1C[NH+]2CCC12
| 127.143
| 27.6687
| -2.8326
| 2
| 1
|
76,949
| 2.36451
| 1.20435
| 0.98442
| 2.8908
| 77.54
| -0.2471
| -0.0259
| 0.2212
| 1,267.7231
| 0.157561
| -422.996923
| -422.987808
| -422.986864
| -423.031268
| 32.857
|
CC1C(C=O)C11COC1
|
CC1C(C=O)C12COC2
| false
|
CCC1C(C)C12CCC2
|
C1CC12COC2
| 126.155
| 31.97
| 0.4678
| 2
| 0
|
85,010
| 2.41093
| 1.56376
| 0.99766
| 2.2953
| 73.7
| -0.2444
| -0.0347
| 0.2097
| 1,177.9139
| 0.146726
| -439.155047
| -439.145836
| -439.144892
| -439.189484
| 32.757
|
CC1C(=O)CN(C)C1=O
|
CC1C(=O)CN(C)C1=O
| true
|
CC1CC(C)C(C)C1C
|
O=C1CNC(=O)C1
| 127.143
| 31.808
| -0.3364
| 2
| 0
|
12,945
| 2.61812
| 2.20222
| 1.68023
| 4.168
| 64.76
| -0.2703
| 0.0038
| 0.2741
| 855.2524
| 0.129252
| -383.747015
| -383.739199
| -383.738254
| -383.778976
| 28.625
|
CC1C2OC(=O)C12C
|
CC1C2OC(=O)C12C
| true
|
CC1CC2C(C)C12C
|
O=C1OC2CC12
| 112.128
| 27.151
| 0.5678
| 2
| 0
|
90,373
| 2.32028
| 1.51955
| 1.25245
| 3.882
| 75.65
| -0.2317
| -0.0318
| 0.2
| 1,104.3939
| 0.157241
| -423.015573
| -423.006821
| -423.005877
| -423.048903
| 33.224
|
CC1OC2C(=O)CC12C
|
CC1OC2C(=O)CC12C
| true
|
CC1CC2(C)C(C)CC12
|
O=C1CC2COC12
| 126.155
| 32.066
| 0.7528
| 2
| 0
|
50,629
| 2.80445
| 1.30013
| 0.99275
| 3.6018
| 82.14
| -0.2339
| 0.01
| 0.244
| 1,223.0085
| 0.173345
| -403.186562
| -403.178167
| -403.177223
| -403.220209
| 31.719
|
O=CN1CCC=CCC1
|
O=CN1CCC=CCC1
| true
|
CCC1CCCCCC1
|
C1=CCCNCC1
| 125.171
| 36.011
| 0.7948
| 1
| 0
|
22,302
| 2.54005
| 1.27252
| 0.87703
| 3.1138
| 87.4
| -0.187
| -0.0032
| 0.1838
| 1,307.0555
| 0.160955
| -419.2007
| -419.192073
| -419.191128
| -419.233675
| 33.908
|
NC1=CC(CCC1)=NO
|
NC1=CC(=NO)CCC1
| false
|
CCC1CCCC(C)C1
|
N=C1C=CCCC1
| 126.159
| 35.3429
| 0.8431
| 3
| 2
|
104,614
| 2.0999
| 1.26721
| 0.90741
| 1.0446
| 89.43
| -0.2409
| 0.0795
| 0.3204
| 1,437.7661
| 0.225884
| -389.484275
| -389.473265
| -389.472321
| -389.520505
| 41.178
|
CCC1(CC1)OC(C)C
|
CCC1(OC(C)C)CC1
| false
|
CCC1(CC(C)C)CC1
|
C1CC1
| 128.215
| 38.477
| 2.354
| 1
| 0
|
133,109
| 2.52666
| 1.51112
| 0.95372
| 1.557
| 81.04
| -0.1944
| 0.0092
| 0.2036
| 1,190.3377
| 0.137046
| -426.037247
| -426.029197
| -426.028252
| -426.069811
| 30.847
|
CNC1=CC=CC=C1F
|
CNc1ccccc1F
| false
|
CCC1CCCCC1C
|
c1ccccc1
| 125.146
| 35.9467
| 1.8674
| 1
| 1
|
117,461
| 4.70626
| 0.72242
| 0.66493
| 4.0316
| 74.67
| -0.2478
| 0.0106
| 0.2584
| 1,705.1042
| 0.158455
| -456.378892
| -456.368701
| -456.367756
| -456.415783
| 35.012
|
CCOC(=N)CNC=O
|
CCOC(=N)CNC=O
| true
|
CCCCC(C)CCC
| 130.147
| 33.4194
| -0.25383
| 3
| 2
|
|
51,686
| 5.55842
| 0.79443
| 0.72045
| 2.2936
| 68.76
| -0.2738
| -0.0069
| 0.2669
| 1,478.9508
| 0.124293
| -475.060611
| -475.052297
| -475.051353
| -475.095021
| 29.31
|
N=C1CC(CO1)OC=O
|
N=C1CC(OC=O)CO1
| false
|
CCCC1CCC(C)C1
|
N=C1CCCO1
| 129.115
| 29.2327
| -0.07443
| 4
| 1
|
7,231
| 4.81734
| 1.28532
| 1.02091
| 2.4085
| 62.9
| -0.2429
| -0.0779
| 0.165
| 1,089.8646
| 0.105646
| -415.904753
| -415.896201
| -415.895257
| -415.938658
| 28.82
|
CC(=O)C(=O)NC=N
|
CC(=O)C(=O)NC=N
| true
|
CCCC(C)C(C)C
| 114.104
| 27.6074
| -0.70133
| 3
| 2
|
|
123,486
| 5.20919
| 0.95855
| 0.88756
| 3.5408
| 73.76
| -0.252
| 0.0154
| 0.2675
| 1,308.0286
| 0.13902
| -414.180691
| -414.173024
| -414.17208
| -414.213926
| 28.097
|
C(N1CC1)C1=NC=NN1
|
c1n[nH]c(CN2CC2)n1
| false
|
C1CCC(CC2CC2)C1
|
c1n[nH]c(CN2CC2)n1
| 124.147
| 31.6597
| -0.3797
| 3
| 1
|
125,043
| 2.89951
| 1.25682
| 0.93233
| 3.6848
| 75.67
| -0.2053
| 0.0304
| 0.2357
| 1,247.1908
| 0.148555
| -435.284755
| -435.2752
| -435.274256
| -435.31911
| 34.598
|
CC1=C(N)NN=C1CO
|
Cc1c(CO)n[nH]c1N
| false
|
CCC1CCC(C)C1C
|
c1cn[nH]c1
| 127.147
| 33.6599
| -0.20738
| 3
| 3
|
42,980
| 2.7805
| 1.6972
| 1.28052
| 2.3913
| 76.31
| -0.2404
| -0.0216
| 0.2188
| 1,013.4412
| 0.149013
| -401.937711
| -401.930257
| -401.929312
| -401.969625
| 29.483
|
O=C1C2CN2CC11CC1
|
O=C1C2CN2CC12CC2
| false
|
CC1C2CC2CC12CC2
|
O=C1C2CN2CC12CC2
| 123.155
| 32.035
| 0.0335
| 2
| 0
|
2,381
| 4.60584
| 1.93909
| 1.76264
| 3.3936
| 58.4
| -0.2495
| -0.0278
| 0.2217
| 781.738
| 0.12236
| -345.655509
| -345.647763
| -345.646819
| -345.687575
| 27.05
|
CC1OC1C(C)=O
|
CC(=O)C1OC1C
| false
|
CC(C)C1CC1C
|
C1CO1
| 100.117
| 25.016
| 0.3627
| 2
| 0
|
68,845
| 2.34587
| 1.79494
| 1.37356
| 1.7086
| 81.32
| -0.2533
| 0.0862
| 0.3394
| 1,048.6307
| 0.182489
| -387.083413
| -387.07499
| -387.074046
| -387.115708
| 33.672
|
CC12CC1(C)C1OC1C2
|
CC12CC3OC3C1(C)C2
| false
|
CC12CC3CC3C1(C)C2
|
C1C2CC2C2OC12
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
130,873
| 2.2586
| 1.6171
| 0.94238
| 5.3669
| 69.41
| -0.2704
| -0.0719
| 0.1985
| 1,113.8407
| 0.079538
| -431.710761
| -431.703489
| -431.702545
| -431.743041
| 25.787
|
O=CC1=CNN=C1C#N
|
N#Cc1n[nH]cc1C=O
| false
|
CCC1CCCC1CC
|
c1cn[nH]c1
| 121.099
| 28.6902
| 0.09388
| 3
| 1
|
107,327
| 2.4993
| 1.52975
| 1.15913
| 1.5796
| 82.72
| -0.2309
| 0.0081
| 0.239
| 1,145.9024
| 0.182745
| -387.088853
| -387.080018
| -387.079074
| -387.121992
| 34.607
|
CCC12CC1C=CC2O
|
CCC12CC1C=CC2O
| true
|
CCC12CC1CCC2C
|
C1=CC2CC2C1
| 124.183
| 35.9778
| 1.3334
| 1
| 1
|
4,592
| 5.80187
| 1.54223
| 1.21837
| 2.1123
| 63.79
| -0.2119
| -0.0238
| 0.188
| 904.6834
| 0.097473
| -398.667104
| -398.660668
| -398.659724
| -398.697434
| 25.095
|
OC1=CN=C(O)C=C1
|
Oc1ccc(O)nc1
| false
|
CC1CCC(C)CC1
|
c1ccncc1
| 111.1
| 27.5666
| 0.4928
| 3
| 2
|
61,502
| 3.66511
| 0.80914
| 0.76004
| 1.6728
| 74.87
| -0.2597
| 0.0052
| 0.2649
| 1,497.5065
| 0.147015
| -435.289958
| -435.279844
| -435.2789
| -435.325899
| 35.005
|
CN(CC(N)C#N)C=O
|
CN(C=O)CC(N)C#N
| false
|
CCC(C)CC(C)CC
| 127.147
| 32.2824
| -1.07452
| 3
| 1
|
|
130,417
| 2.97576
| 1.35526
| 0.94097
| 2.6387
| 72.16
| -0.2496
| -0.0902
| 0.1594
| 1,179.6673
| 0.114242
| -446.271675
| -446.263506
| -446.262562
| -446.305194
| 29.407
|
NCC1=NC(=N)NN=N1
|
N=c1nc(CN)nn[nH]1
| false
|
CCC1CCCC(C)C1
|
N=c1ncnn[nH]1
| 126.123
| 27.9238
| -1.86213
| 5
| 3
|
129,793
| 3.57442
| 1.63525
| 1.12877
| 6.2758
| 69.88
| -0.2106
| -0.0003
| 0.2103
| 990.598
| 0.105544
| -429.062919
| -429.055826
| -429.054882
| -429.094309
| 27.101
|
NC1=C2NC=NC2=NN1
|
Nc1[nH]nc2nc[nH]c12
| false
|
CC1CCC2CCCC12
|
c1nc2n[nH]cc2[nH]1
| 123.119
| 32.6518
| -0.1318
| 3
| 3
|
88,148
| 2.51368
| 1.604
| 1.17141
| 2.6845
| 70.09
| -0.2358
| -0.0268
| 0.209
| 1,062.255
| 0.135092
| -458.964935
| -458.956789
| -458.955845
| -458.99775
| 30.955
|
OC1CC11OCCC1=O
|
O=C1CCOC12CC2O
| false
|
CC1CCCC12CC2C
|
O=C1CCOC12CC2
| 128.127
| 28.9308
| -0.5208
| 3
| 1
|
10,549
| 2.67468
| 1.84721
| 1.31135
| 3.7373
| 65.64
| -0.2763
| 0.012
| 0.2883
| 958.9734
| 0.130028
| -379.887173
| -379.878753
| -379.877809
| -379.920812
| 29.394
|
COCC1(CN1)C#N
|
COCC1(C#N)CN1
| false
|
CCCC1(CC)CC1
|
C1CN1
| 112.132
| 28.2227
| -0.50162
| 3
| 1
|
85,729
| 2.17381
| 1.41702
| 0.97104
| 5.3418
| 73.75
| -0.2586
| -0.0406
| 0.218
| 1,210.8696
| 0.135022
| -418.002194
| -417.993171
| -417.992227
| -418.036723
| 32.077
|
CC1NC(C#N)C1C=O
|
CC1NC(C#N)C1C=O
| true
|
CCC1CC(C)C1CC
|
C1CNC1
| 124.143
| 31.5527
| -0.31462
| 3
| 1
|
58,067
| 1.81635
| 1.45903
| 1.25863
| 1.0355
| 83.03
| -0.2668
| 0.011
| 0.2778
| 1,177.6793
| 0.153791
| -385.817241
| -385.806469
| -385.805525
| -385.852187
| 40.111
|
CC(C)C(O)(C#C)C#C
|
C#CC(O)(C#C)C(C)C
| false
|
CCC(C)(CC)C(C)C
| 122.167
| 37.4538
| 0.6399
| 1
| 1
|
|
114,488
| 2.60895
| 1.29508
| 1.01398
| 2.7565
| 82.41
| -0.2356
| -0.0196
| 0.216
| 1,258.8314
| 0.182029
| -387.090392
| -387.081554
| -387.08061
| -387.124497
| 33.546
|
CCC1CC2CC(=O)C12
|
CCC1CC2CC(=O)C12
| true
|
CCC1CC2CC(C)C12
|
O=C1CC2CCC12
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
63,548
| 2.97797
| 1.27171
| 1.07257
| 0.166
| 90.75
| -0.2309
| 0.033
| 0.2638
| 1,245.9081
| 0.205619
| -351.164279
| -351.155138
| -351.154194
| -351.197674
| 36.129
|
CC1(C)CC11CC=CC1
|
CC1(C)CC12CC=CC2
| false
|
CC1(C)CC12CCCC2
|
C1=CCC2(C1)CC2
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
93,952
| 3.85218
| 0.98574
| 0.91827
| 1.4698
| 85.6
| -0.2449
| 0.085
| 0.3299
| 1,406.0089
| 0.206885
| -388.290589
| -388.281465
| -388.280521
| -388.325572
| 34.694
|
CC1COC(C1)C1CC1
|
CC1COC(C2CC2)C1
| false
|
CC1CCC(C2CC2)C1
|
C1COC(C2CC2)C1
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
85,913
| 2.51748
| 1.3498
| 1.11982
| 2.5618
| 80.96
| -0.2423
| 0.009
| 0.2512
| 1,206.976
| 0.181121
| -424.248166
| -424.238563
| -424.237619
| -424.281783
| 37.254
|
CC1=CC(C)(O)CC1O
|
CC1=CC(C)(O)CC1O
| true
|
CC1CC(C)(C)CC1C
|
C1=CCCC1
| 128.171
| 35.0046
| 0.4483
| 2
| 2
|
30,221
| 3.64703
| 1.29705
| 1.02123
| 2.6942
| 75.92
| -0.1948
| 0.0557
| 0.2505
| 1,158.0136
| 0.137867
| -418.0159
| -418.007977
| -418.007033
| -418.04865
| 29.799
|
CC1CN2C1=CN=C2O
|
CC1Cn2c1cnc2O
| false
|
CC1CC2C(C)CCC12
|
c1ncn2c1CC2
| 124.143
| 32.3068
| 0.7058
| 3
| 1
|
87,606
| 2.7008
| 1.51357
| 1.14198
| 3.0238
| 79.16
| -0.2059
| -0.0017
| 0.2042
| 1,107.2023
| 0.1483
| -401.99167
| -401.983386
| -401.982442
| -402.024328
| 31.889
|
CC1CC11C=CNC1=O
|
CC1CC12C=CNC2=O
| false
|
CC1CCCC12CC2C
|
O=C1NC=CC12CC2
| 123.155
| 33.4967
| 0.6561
| 1
| 1
|
117,395
| 6.92897
| 0.55921
| 0.5241
| 0.6417
| 82.38
| -0.2603
| -0.0161
| 0.2442
| 2,149.7801
| 0.167611
| -440.328116
| -440.317345
| -440.316401
| -440.365456
| 36.543
|
CCCC(=O)OC=NC
|
CCCC(=O)OC=NC
| true
|
CCCCC(C)CCC
| 129.159
| 35.416
| 0.9878
| 3
| 0
|
|
12,443
| 3.64862
| 2.0692
| 1.4632
| 5.6552
| 59.4
| -0.278
| -0.0327
| 0.2453
| 823.265
| 0.108062
| -419.698105
| -419.691289
| -419.690345
| -419.729591
| 24.842
|
O=C1OCC=CCO1
|
O=C1OCC=CCO1
| true
|
CC1CCCCCC1
|
O=C1OCC=CCO1
| 114.1
| 26.44
| 0.7094
| 3
| 0
|
90,745
| 3.29835
| 1.36503
| 1.07293
| 5.0961
| 71.94
| -0.23
| 0.0158
| 0.2457
| 1,132.1031
| 0.149273
| -439.113108
| -439.105145
| -439.1042
| -439.145922
| 30.053
|
CC1OC2C1CNC2=O
|
CC1OC2C(=O)NCC12
| false
|
CC1CC2C(C)CCC12
|
O=C1NCC2COC12
| 127.143
| 30.8347
| -0.4803
| 2
| 1
|
10,448
| 2.93929
| 1.77329
| 1.28949
| 6.0991
| 59.01
| -0.3214
| -0.0204
| 0.301
| 909.1844
| 0.082794
| -377.513529
| -377.506013
| -377.505069
| -377.546006
| 25.966
|
N#CCC1(CO1)C#N
|
N#CCC1(C#N)CO1
| false
|
CCCC1(CC)CC1
|
C1CO1
| 108.1
| 24.526
| 0.19266
| 3
| 0
|
81,560
| 2.7054
| 1.51222
| 1.33455
| 3.0468
| 73.24
| -0.2371
| 0.0073
| 0.2444
| 1,038.3217
| 0.1467
| -439.04278
| -439.034365
| -439.033421
| -439.076001
| 31.789
|
CC(=O)N1C2CC1C2O
|
CC(=O)N1C2CC1C2O
| true
|
CC(C)C1C2CC1C2C
|
C1C2CC1N2
| 127.143
| 30.7198
| -0.6497
| 2
| 1
|
94,756
| 4.08076
| 1.16083
| 1.02791
| 2.3253
| 80.13
| -0.2368
| 0.029
| 0.2659
| 1,190.5749
| 0.147194
| -401.896834
| -401.888427
| -401.887483
| -401.929536
| 32.449
|
CC1OCC2(NC12)C#C
|
C#CC12COC(C)C1N2
| false
|
CCC12CCC(C)C1C2
|
C1OCC2NC12
| 123.155
| 33.9017
| -0.2511
| 2
| 1
|
20,200
| 3.83014
| 2.62214
| 2.04541
| 1.0645
| 69.29
| -0.2206
| -0.0204
| 0.2002
| 704.176
| 0.133202
| -346.543428
| -346.537802
| -346.536858
| -346.572765
| 23.566
|
C1C=C2COC3C1C23
|
C1=C2COC3C(C1)C23
| false
|
C1CC2C3CCC1C23
|
C1=C2COC3C(C1)C23
| 108.14
| 29.42
| 0.9613
| 1
| 0
|
117,014
| 4.92419
| 0.56377
| 0.51069
| 3.5921
| 78.14
| -0.2703
| -0.031
| 0.2394
| 2,113.9487
| 0.13263
| -458.953917
| -458.94332
| -458.942376
| -458.992065
| 34.937
|
CCOC(=O)C#CCO
|
CCOC(=O)C#CCO
| true
|
CCCCC(C)CCC
| 128.127
| 31.4948
| -0.4548
| 3
| 1
|
|
11,912
| 4.10615
| 1.55766
| 1.3018
| 1.3059
| 75.41
| -0.2258
| 0.0857
| 0.3115
| 1,019.4742
| 0.177305
| -349.006733
| -348.998732
| -348.997788
| -349.040043
| 30.673
|
CC1CCC2(CC2)O1
|
CC1CCC2(CC2)O1
| true
|
CC1CCC2(CC2)C1
|
C1COC2(C1)CC2
| 112.172
| 31.746
| 1.7179
| 1
| 0
|
125,192
| 3.50157
| 1.65752
| 1.13293
| 4.413
| 65.33
| -0.2718
| -0.0888
| 0.1829
| 969.581
| 0.076563
| -468.741042
| -468.733843
| -468.732899
| -468.773291
| 25.63
|
CC1=C2N=NOC2=NO1
|
Cc1onc2onnc12
| false
|
CC1CCC2CCCC12
|
c1onc2onnc12
| 125.087
| 26.602
| 0.51922
| 5
| 0
|
79,287
| 2.19987
| 1.95003
| 1.48271
| 1.743
| 83.69
| -0.2304
| 0.083
| 0.3135
| 1,028.4516
| 0.197179
| -367.211913
| -367.203984
| -367.20304
| -367.244015
| 32.055
|
CC1C2C3C(C)C1CN23
|
CC1C2CN3C1C3C2C
| false
|
CC1C2CC3C1C3C2C
|
C1C2CC3C1N3C2
| 123.199
| 36.1
| 0.9548
| 1
| 0
|
105,223
| 2.00425
| 1.42652
| 1.09926
| 3.2029
| 74.77
| -0.2507
| 0.0607
| 0.3114
| 1,214.2267
| 0.180495
| -461.335454
| -461.325257
| -461.324313
| -461.370236
| 38.502
|
CC(O)C1(CO)CC1O
|
CC(O)C1(CO)CC1O
| true
|
CCC1(C(C)C)CC1C
|
C1CC1
| 132.159
| 31.8234
| -0.8895
| 3
| 3
|
99,508
| 1.84728
| 1.29644
| 0.96498
| 2.2779
| 71.78
| -0.2573
| -0.0445
| 0.2129
| 1,291.3963
| 0.131114
| -458.915821
| -458.905439
| -458.904495
| -458.952207
| 35.774
|
COC(C#C)C(=O)CO
|
C#CC(OC)C(=O)CO
| false
|
CCC(C)C(CC)CC
| 128.127
| 31.7228
| -0.804
| 3
| 1
|
|
104,574
| 2.28035
| 1.24184
| 1.05293
| 2.606
| 76.14
| -0.2505
| 0.0235
| 0.274
| 1,269.652
| 0.168603
| -440.274584
| -440.264527
| -440.263583
| -440.309998
| 36.54
|
CC(=N)OC1(CO)CC1
|
CC(=N)OC1(CO)CC1
| true
|
CCC1(CC(C)C)CC1
|
C1CC1
| 129.159
| 33.5365
| 0.52507
| 3
| 2
|
52,465
| 159.6551
| 0.3771
| 0.3771
| 7.3662
| 130.86
| -0.254
| -0.0911
| 0.1628
| 2,674.1664
| 0.076809
| -361.170924
| -361.161882
| -361.160938
| -361.205111
| 29.965
|
CC#CC#CC#CC#N
|
CC#CC#CC#CC#N
| true
|
CCCCCCCCC
| 113.119
| 34.615
| 0.54008
| 1
| 0
|
|
90,236
| 2.78052
| 1.6185
| 1.4115
| 1.897
| 82.07
| -0.2363
| 0.0583
| 0.2946
| 1,030.5327
| 0.184218
| -386.984822
| -386.97741
| -386.976466
| -387.016153
| 31.254
|
CC1CC23CC1C2CO3
|
CC1CC23CC1C2CO3
| true
|
CC1CC23CCC2C1C3
|
C1CC23CC1C2CO3
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
92,638
| 3.27429
| 1.3659
| 1.07936
| 1.8597
| 78.04
| -0.2399
| 0.0109
| 0.2508
| 1,145.7256
| 0.160132
| -423.002098
| -422.994179
| -422.993234
| -423.034435
| 30.691
|
CC1OC2COCC=C12
|
CC1OC2COCC=C12
| true
|
CC1CC2CCCCC12
|
C1=C2COC2COC1
| 126.155
| 33.237
| 0.7303
| 2
| 0
|
74,292
| 2.79911
| 1.18468
| 1.11071
| 4.7661
| 79.38
| -0.2587
| -0.0066
| 0.2522
| 1,210.0523
| 0.146057
| -401.975658
| -401.96649
| -401.965546
| -402.009524
| 33.56
|
CC1=CC(C)(OC1)C#N
|
CC1=CC(C)(C#N)OC1
| false
|
CCC1(C)CCC(C)C1
|
C1=CCOC1
| 123.155
| 33.727
| 1.24518
| 2
| 0
|
76,024
| 2.66073
| 1.2401
| 1.08495
| 1.6606
| 68.82
| -0.281
| -0.0217
| 0.2593
| 1,116.9581
| 0.100613
| -432.863811
| -432.855117
| -432.854173
| -432.89718
| 31.5
|
NC1(C#N)C(O)C1C#N
|
N#CC1C(O)C1(N)C#N
| false
|
CCC1C(C)C1(C)CC
|
C1CC1
| 123.115
| 27.6412
| -1.27824
| 4
| 2
|
132,469
| 3.32394
| 1.39177
| 0.98101
| 2.7163
| 62.07
| -0.2235
| -0.0559
| 0.1675
| 1,058.0178
| 0.077239
| -517.787527
| -517.780625
| -517.779681
| -517.818962
| 26.325
|
OC1=CC=C(F)OC1=O
|
O=c1oc(F)ccc1O
| false
|
CC1CCC(C)C(C)C1
|
O=c1cccco1
| 130.074
| 26.6008
| 0.4845
| 3
| 1
|
22,444
| 2.15155
| 1.25146
| 0.82321
| 6.7235
| 80.28
| -0.1661
| -0.028
| 0.138
| 1,374.4106
| 0.146276
| -472.353932
| -472.343768
| -472.342824
| -472.389221
| 36.302
|
C[NH+]=C(N)C(CO)=N[O-]
|
C[NH+]=C(N)C(CO)=N[O-]
| true
|
CCC(C)C(CC)CC
| 131.135
| 33.9689
| -3.0149
| 3
| 3
|
|
32,053
| 3.52288
| 1.16317
| 0.88339
| 2.7184
| 78.1
| -0.2122
| -0.0459
| 0.1663
| 1,251.3761
| 0.125156
| -437.914708
| -437.906709
| -437.905764
| -437.947542
| 30.068
|
OCC1=CC=CC(=N)O1
|
N=c1cccc(CO)o1
| false
|
CCC1CCCC(C)C1
|
N=c1cccco1
| 125.127
| 30.4855
| 0.25137
| 3
| 2
|
110,331
| 2.38849
| 1.39028
| 1.21748
| 2.4901
| 72.68
| -0.2414
| -0.0262
| 0.2151
| 1,108.9337
| 0.146367
| -439.043469
| -439.034561
| -439.033617
| -439.07707
| 32.828
|
CC1N2C(CO)C2C1=O
|
CC1C(=O)C2C(CO)N12
| false
|
CCC1C2C(C)C(C)C12
|
O=C1CN2CC12
| 127.143
| 30.9698
| -0.9973
| 3
| 1
|
32,096
| 2.87121
| 1.28708
| 0.94445
| 1.9322
| 78.99
| -0.2408
| -0.0429
| 0.1979
| 1,238.7993
| 0.137602
| -418.077091
| -418.069035
| -418.068091
| -418.110328
| 30.166
|
CCC1=CN=CC(O)=N1
|
CCc1cncc(O)n1
| false
|
CCC1CCCC(C)C1
|
c1cnccn1
| 124.143
| 33.0748
| 0.7446
| 3
| 1
|
78,215
| 2.28064
| 1.52722
| 1.44029
| 2.6251
| 77.58
| -0.2357
| 0.0575
| 0.2932
| 1,073.2281
| 0.181501
| -424.196349
| -424.187261
| -424.186317
| -424.229049
| 36.389
|
CC1(C)C2C(O)C2C1O
|
CC1(C)C(O)C2C(O)C21
| false
|
CC1C2C(C)C(C)(C)C12
|
C1CC2CC12
| 128.171
| 32.7746
| -0.006
| 2
| 2
|
20,571
| 4.66535
| 1.4891
| 1.39301
| 1.5388
| 58.35
| -0.292
| -0.03
| 0.262
| 907.7819
| 0.107231
| -415.857687
| -415.850252
| -415.849307
| -415.890301
| 26.218
|
CC(O)C1=NC=NO1
|
CC(O)c1ncno1
| false
|
CC(C)C1CCCC1
|
c1ncon1
| 114.104
| 24.9318
| 0.1229
| 4
| 1
|
45,462
| 2.79693
| 1.68333
| 1.19635
| 5.4643
| 65.53
| -0.2515
| -0.0819
| 0.1696
| 1,000.7445
| 0.113322
| -457.801156
| -457.793864
| -457.792919
| -457.834421
| 26.934
|
O=C1OC2CCC2C1=O
|
O=C1OC2CCC2C1=O
| true
|
CC1CC2CCC2C1C
|
O=C1OC2CCC2C1=O
| 126.111
| 27.611
| -0.1091
| 3
| 0
|
100,003
| 2.50531
| 1.02673
| 0.97021
| 4.1364
| 86.63
| -0.2342
| 0.0339
| 0.2681
| 1,415.3652
| 0.21528
| -405.578251
| -405.567184
| -405.56624
| -405.614256
| 41.05
|
CCC(C)(C)N(C)C=O
|
CCC(C)(C)N(C)C=O
| true
|
CCC(C)C(C)(C)CC
| 129.203
| 38.197
| 1.2632
| 1
| 0
|
|
54,558
| 3.20003
| 1.56134
| 1.19627
| 2.598
| 65.67
| -0.2417
| -0.0383
| 0.2034
| 1,008.1242
| 0.108958
| -457.654277
| -457.646405
| -457.645461
| -457.688794
| 28.751
|
CC(=O)C12OC3C1OC23
|
CC(=O)C12OC3C1OC32
| false
|
CC(C)C12CC3C1CC32
|
O1C2C3OC2C13
| 126.111
| 26.946
| -0.506
| 3
| 0
|
25,023
| 4.30276
| 1.11546
| 0.94042
| 3.931
| 66.63
| -0.2265
| -0.0058
| 0.2207
| 1,185.4069
| 0.100913
| -473.808969
| -473.801633
| -473.800688
| -473.841451
| 27.041
|
N=C1OC=C(O1)C1CO1
|
N=c1occ(C2CO2)o1
| false
|
CC1CCC(C2CC2)C1
|
N=c1occ(C2CO2)o1
| 127.099
| 25.5217
| 0.42337
| 4
| 1
|
50,100
| 3.4853
| 0.84829
| 0.75881
| 3.667
| 81.44
| -0.2489
| 0.0039
| 0.2528
| 1,540.6095
| 0.170493
| -403.127752
| -403.118679
| -403.117735
| -403.162582
| 33.115
|
O=CN1CC1CC1CC1
|
O=CN1CC1CC1CC1
| true
|
CCC1CC1CC1CC1
|
C1CC1CC1CN1
| 125.171
| 33.899
| 0.6271
| 1
| 0
|
113,110
| 4.00054
| 0.72277
| 0.69737
| 2.8844
| 77.99
| -0.2482
| 0.0313
| 0.2795
| 1,652.6028
| 0.170641
| -440.294275
| -440.284628
| -440.283683
| -440.330017
| 34.623
|
OCC1CC(C1)NC=O
|
O=CNC1CC(CO)C1
| false
|
CCCC1CC(CC)C1
|
C1CCC1
| 129.159
| 32.7975
| -0.4967
| 2
| 2
|
77,714
| 2.40301
| 1.97091
| 1.62544
| 2.4129
| 71.82
| -0.2212
| -0.0049
| 0.2163
| 904.5914
| 0.136558
| -421.761337
| -421.754111
| -421.753167
| -421.792484
| 29.167
|
OC1C23CC=CC12CO3
|
OC1C23C=CCC12OC3
| false
|
CC1C23CCCC12CC3
|
C1=CC23COC2(C1)C3
| 124.139
| 30.8798
| 0.0762
| 2
| 1
|
72,576
| 2.50281
| 1.89837
| 1.46484
| 1.8018
| 66.88
| -0.2567
| -0.0306
| 0.2261
| 927.8099
| 0.13711
| -458.989599
| -458.982402
| -458.981458
| -459.020894
| 29.114
|
OC12COC(CC1=O)C2
|
O=C1CC2CC1(O)CO2
| false
|
CC1CC2CCC1(C)C2
|
O=C1CC2CC1CO2
| 128.127
| 28.9308
| -0.5208
| 3
| 1
|
117,136
| 3.03974
| 0.90698
| 0.75826
| 2.4077
| 71.31
| -0.2683
| -0.0478
| 0.2205
| 1,514.3895
| 0.144987
| -476.2396
| -476.229701
| -476.228757
| -476.275449
| 34.643
|
CCOC(=N)C(O)C=O
|
CCOC(=N)C(O)C=O
| true
|
CCCC(C)C(C)CC
| 131.131
| 31.4235
| -0.44003
| 4
| 2
|
|
98,171
| 2.28726
| 1.25796
| 1.13932
| 2.2243
| 70.93
| -0.2607
| -0.008
| 0.2527
| 1,196.3422
| 0.131253
| -458.953821
| -458.943331
| -458.942387
| -458.989646
| 36.831
|
COC(=O)C(C)(O)C#C
|
C#CC(C)(O)C(=O)OC
| false
|
CCC(C)C(C)(C)CC
| 128.127
| 31.4728
| -0.4564
| 3
| 1
|
|
35,021
| 2.92653
| 1.32798
| 1.10693
| 4.4041
| 72.53
| -0.2607
| -0.0207
| 0.24
| 1,077.2817
| 0.102045
| -395.699741
| -395.692067
| -395.691123
| -395.73218
| 28.218
|
N#CC1C2CNC12C#N
|
N#CC1C2CNC12C#N
| true
|
CCC1C2CCC12CC
|
C1NC2CC12
| 119.127
| 28.9397
| -0.37844
| 3
| 1
|
6,787
| 3.61004
| 1.39541
| 1.09856
| 4.382
| 62.69
| -0.2345
| 0.0046
| 0.2391
| 1,075.7801
| 0.141637
| -438.152682
| -438.143822
| -438.142878
| -438.18704
| 31.354
|
NC(=O)COCCO
|
NC(=O)COCCO
| true
|
CCCCCC(C)C
| 119.12
| 27.0992
| -1.5194
| 3
| 2
|
|
111,708
| 2.93311
| 1.16721
| 0.97354
| 4.8666
| 81.48
| -0.2532
| -0.0008
| 0.2524
| 1,271.6882
| 0.15969
| -382.042918
| -382.034156
| -382.033212
| -382.076577
| 32.665
|
CCC1N2CCC12C#N
|
CCC1N2CCC12C#N
| true
|
CCC1C2CCC12CC
|
C1CN2CC12
| 122.171
| 33.746
| 0.74668
| 2
| 0
|
106,792
| 2.51825
| 1.51548
| 1.10867
| 1.7012
| 83.41
| -0.2387
| 0.0083
| 0.247
| 1,188.5628
| 0.18115
| -387.098012
| -387.08888
| -387.087936
| -387.131562
| 35.112
|
CCC12OC1(C)CC=C2
|
CCC12C=CCC1(C)O2
| false
|
CCC12CCCC1(C)C2
|
C1=CC2OC2C1
| 124.183
| 36.269
| 1.884
| 1
| 0
|
63,460
| 2.66393
| 1.28915
| 1.03679
| 1.4059
| 86.08
| -0.2392
| 0.0835
| 0.3227
| 1,274.7176
| 0.203493
| -388.268147
| -388.258016
| -388.257072
| -388.302445
| 39.182
|
CC1(C)CC1(O)C1CC1
|
CC1(C)CC1(O)C1CC1
| true
|
CC1(C)CC1(C)C1CC1
|
C1CC1C1CC1
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
35,427
| 3.4108
| 1.39221
| 1.31899
| 0.265
| 76.95
| -0.2152
| 0.0331
| 0.2483
| 1,027.6148
| 0.148812
| -401.863811
| -401.856307
| -401.855363
| -401.895707
| 30.049
|
C#CC1CN2CC(C2)O1
|
C#CC1CN2CC(C2)O1
| true
|
CCC1CC2CC(C1)C2
|
C1CN2CC(C2)O1
| 123.155
| 33.934
| -0.2974
| 2
| 0
|
67,008
| 2.6973
| 2.00623
| 1.40074
| 1.6489
| 68.53
| -0.224
| -0.0272
| 0.1968
| 911.0972
| 0.125033
| -437.851458
| -437.84444
| -437.843495
| -437.882661
| 28.146
|
OC12C3CN(CC1=O)C23
|
O=C1CN2CC3C2C13O
| false
|
CC1CC2CC3C2C13C
|
O=C1CN2CC3C1C32
| 125.127
| 28.8078
| -1.3858
| 3
| 1
|
128,456
| 4.74937
| 1.11347
| 0.90718
| 5.4904
| 64.39
| -0.2686
| -0.0431
| 0.2256
| 1,202.3778
| 0.101841
| -470.046719
| -470.038805
| -470.037861
| -470.080091
| 27.187
|
COC(=O)N1C=NN=C1
|
COC(=O)n1cnnc1
| false
|
CCC(C)C1CCCC1
|
c1nnc[nH]1
| 127.103
| 27.825
| -0.1074
| 5
| 0
|
50,300
| 3.28725
| 1.46252
| 1.10963
| 5.5963
| 71.3
| -0.2463
| -0.0231
| 0.2232
| 1,058.7586
| 0.126907
| -434.077664
| -434.070272
| -434.069328
| -434.109727
| 28.019
|
N=C1C2NC2CN1C=O
|
N=C1C2NC2CN1C=O
| true
|
CCC1CC2CC2C1C
|
N=C1NCC2NC12
| 125.131
| 31.2084
| -1.22393
| 3
| 2
|
4,104
| 3.2101
| 1.79812
| 1.22534
| 1.1905
| 75.48
| -0.2182
| -0.025
| 0.1933
| 984.8898
| 0.142334
| -363.845436
| -363.837548
| -363.836604
| -363.878051
| 29.448
|
CC1CC=CC1=NO
|
CC1CC=CC1=NO
| true
|
CCC1CCCC1C
|
N=C1C=CCC1
| 111.144
| 32.1425
| 1.4126
| 2
| 1
|
19,649
| 4.92813
| 1.80456
| 1.69221
| 2.138
| 63.1
| -0.2205
| 0.0565
| 0.2771
| 792.2545
| 0.118835
| -362.527552
| -362.521014
| -362.52007
| -362.558417
| 25.2
|
OCC12C3C4C(C13)N24
|
OCC12C3C4C(C31)N42
| false
|
CCC12C3C4C3C1C42
|
C12C3C1N1C2C31
| 109.128
| 26.2118
| -0.9565
| 2
| 1
|
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