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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
34,274
| 3.70721
| 1.51629
| 1.22507
| 3.7184
| 80.62
| -0.2331
| -0.0546
| 0.1785
| 991.9972
| 0.125262
| -363.525739
| -363.518864
| -363.51792
| -363.556778
| 27.67
|
N#CC12CC=C3CC1C23
|
N#CC12CC=C3CC1C32
| false
|
CCC12CCC3CC1C32
|
C1=C2CC3C(C1)C23
| 117.151
| 32.343
| 1.47618
| 1
| 0
|
83,154
| 3.18924
| 1.2569
| 1.09322
| 3.0495
| 79.18
| -0.2207
| -0.0078
| 0.2128
| 1,173.9411
| 0.172214
| -403.15599
| -403.147647
| -403.146703
| -403.188977
| 32.509
|
CC1C2CC(=O)CNC12
|
CC1C2CC(=O)CNC12
| true
|
CC1CCC2C(C)C2C1
|
O=C1CNC2CC2C1
| 125.171
| 34.0687
| 0.1833
| 2
| 1
|
88,224
| 3.86578
| 0.75651
| 0.67718
| 4.4932
| 78.66
| -0.2479
| -0.0245
| 0.2234
| 1,623.6351
| 0.121987
| -437.868853
| -437.858793
| -437.857849
| -437.906092
| 34.382
|
NC(=O)C#CC1CC1O
|
NC(=O)C#CC1CC1O
| true
|
CC(C)CCC1CC1C
|
C1CC1
| 125.127
| 31.0842
| -1.1441
| 2
| 2
|
90,076
| 2.958
| 1.52612
| 1.35914
| 0.0849
| 89.58
| -0.2527
| 0.0858
| 0.3386
| 1,083.4311
| 0.208799
| -351.112268
| -351.104654
| -351.10371
| -351.143736
| 32.36
|
CC1CC23CC(C2)CC13
|
CC1CC23CC(CC12)C3
| false
|
CC1CC23CC(CC12)C3
|
C1CC23CC(CC12)C3
| 122.211
| 37.045
| 2.4425
| 0
| 0
|
129,980
| 4.67534
| 0.81418
| 0.72347
| 4.4586
| 71.16
| -0.2227
| 0.0309
| 0.2537
| 1,521.8412
| 0.137624
| -451.350808
| -451.341707
| -451.340762
| -451.38544
| 32.581
|
NC1=NC(CCO)=NN1
|
Nc1nc(CCO)n[nH]1
| false
|
CCCC1CCC(C)C1
|
c1nc[nH]n1
| 128.135
| 31.5849
| -1.0783
| 4
| 3
|
57,357
| 2.34582
| 1.35677
| 1.25716
| 3.3548
| 80.57
| -0.2341
| 0.0578
| 0.292
| 1,179.9478
| 0.203052
| -425.410409
| -425.400078
| -425.399134
| -425.444874
| 39.516
|
CC(C)(O)C1(C)COC1
|
CC(C)(O)C1(C)COC1
| true
|
CC(C)(C)C1(C)CCC1
|
C1COC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
125,833
| 2.98181
| 1.26567
| 0.98593
| 3.7473
| 71.57
| -0.2828
| -0.0394
| 0.2434
| 1,170.4106
| 0.110773
| -416.744153
| -416.73563
| -416.734685
| -416.777991
| 30.506
|
CC1=NON=C1CC#C
|
C#CCc1nonc1C
| false
|
CCCC1CCCC1C
|
c1cnon1
| 122.127
| 31.572
| 0.55372
| 3
| 0
|
46,888
| 3.54707
| 1.40454
| 1.07997
| 5.0379
| 77.67
| -0.2238
| -0.019
| 0.2048
| 1,085.4085
| 0.139027
| -418.019284
| -418.011958
| -418.011014
| -418.050981
| 28.891
|
O=C1NCC2CN2C=C1
|
O=C1C=CN2CC2CN1
| false
|
CC1CCC2CC2CC1
|
O=C1C=CN2CC2CN1
| 124.143
| 32.6437
| -0.6859
| 2
| 1
|
59,644
| 3.2096
| 1.03677
| 0.83586
| 1.0734
| 82.42
| -0.2515
| 0.0837
| 0.3352
| 1,466.1717
| 0.204361
| -425.447096
| -425.43692
| -425.435976
| -425.482645
| 37.211
|
CC(C)C1COC(C)O1
|
CC1OCC(C(C)C)O1
| false
|
CC1CCC(C(C)C)C1
|
C1COCO1
| 130.187
| 35.125
| 1.4038
| 2
| 0
|
127,382
| 3.91409
| 1.12509
| 1.06084
| 2.3133
| 72.03
| -0.2349
| -0.0449
| 0.19
| 1,154.4304
| 0.124186
| -434.007136
| -433.999335
| -433.998391
| -434.04006
| 28.727
|
CN1CC1C1=CON=N1
|
CN1CC1c1conn1
| false
|
CC1CC1C1CCCC1
|
c1onnc1C1CN1
| 125.131
| 29.669
| 0.0561
| 4
| 0
|
13,036
| 4.78153
| 1.23104
| 1.02175
| 2.2958
| 68.03
| -0.2457
| -0.0321
| 0.2136
| 1,097.1897
| 0.117158
| -362.617398
| -362.609413
| -362.608469
| -362.650352
| 28.813
|
O=C1CNC1CC#C
|
C#CCC1NCC1=O
| false
|
CCCC1CCC1C
|
O=C1CNC1
| 109.128
| 30.2477
| -0.4494
| 2
| 1
|
61,046
| 2.987
| 1.17841
| 0.88252
| 2.0033
| 61.69
| -0.2819
| -0.0527
| 0.2292
| 1,224.0233
| 0.111095
| -494.925107
| -494.916699
| -494.915755
| -494.959054
| 29.62
|
OC(C=O)C1COC1=O
|
O=CC(O)C1COC1=O
| false
|
CCC(C)C1CCC1C
|
O=C1CCO1
| 130.099
| 26.5198
| -1.2808
| 4
| 1
|
2,325
| 4.96427
| 1.73717
| 1.43338
| 2.3417
| 61.64
| -0.2324
| -0.0248
| 0.2076
| 854.0564
| 0.13482
| -325.7484
| -325.740616
| -325.739672
| -325.78113
| 27.013
|
CN1CC1CC=O
|
CN1CC1CC=O
| true
|
CCCC1CC1C
|
C1CN1
| 99.133
| 27.099
| -0.1106
| 2
| 0
|
10,520
| 3.63072
| 1.13392
| 0.97619
| 1.6443
| 78.3
| -0.258
| 0.0905
| 0.3485
| 1,313.9497
| 0.198583
| -350.198407
| -350.188704
| -350.18776
| -350.233224
| 35.221
|
CCCC1(CC)CO1
|
CCCC1(CC)CO1
| true
|
CCCC1(CC)CC1
|
C1CO1
| 114.188
| 33.882
| 1.9655
| 1
| 0
|
45,138
| 2.85553
| 1.60035
| 1.08948
| 5.5251
| 77.47
| -0.2111
| -0.0094
| 0.2016
| 1,075.4303
| 0.139525
| -418.026146
| -418.018718
| -418.017774
| -418.058042
| 29.299
|
O=C1NC2CC2NC=C1
|
O=C1C=CNC2CC2N1
| false
|
CC1CCCC2CC2C1
|
O=C1C=CNC2CC2N1
| 124.143
| 32.6114
| -0.6396
| 2
| 2
|
93,483
| 2.44144
| 1.63765
| 1.21192
| 3.555
| 63.86
| -0.2703
| -0.0127
| 0.2575
| 1,020.0018
| 0.114043
| -491.132049
| -491.124019
| -491.123075
| -491.165196
| 29.478
|
OC1CNC(=O)OC1=N
|
N=C1OC(=O)NCC1O
| false
|
CC1CCC(C)C(C)C1
|
N=C1CCNC(=O)O1
| 130.103
| 28.2172
| -0.93563
| 4
| 3
|
113,440
| 3.45042
| 0.9119
| 0.83303
| 1.7264
| 86.65
| -0.2525
| 0.0767
| 0.3293
| 1,530.3665
| 0.204057
| -388.27604
| -388.266181
| -388.265237
| -388.311227
| 36.974
|
CCC1OC11CC(C)C1
|
CCC1OC12CC(C)C2
| false
|
CCC1CC12CC(C)C2
|
C1CC2(C1)CO2
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
132,673
| 3.14671
| 1.39304
| 0.96558
| 1.4485
| 64.86
| -0.2187
| -0.0213
| 0.1974
| 1,088.4578
| 0.090037
| -497.922292
| -497.915251
| -497.914307
| -497.953698
| 27.496
|
OC1=CC=C(F)C(O)=N1
|
Oc1ccc(F)c(O)n1
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 129.09
| 27.5246
| 0.6319
| 3
| 2
|
45,810
| 2.89437
| 1.59419
| 1.0936
| 2.9611
| 76.33
| -0.2129
| 0.0157
| 0.2287
| 1,074.1718
| 0.139909
| -418.041908
| -418.034553
| -418.033609
| -418.073781
| 29.062
|
O=C1NC=CC2CC2N1
|
O=C1NC=CC2CC2N1
| true
|
CC1CCCC2CC2C1
|
O=C1NC=CC2CC2N1
| 124.143
| 32.7024
| 0.2014
| 1
| 2
|
132,498
| 3.10268
| 1.31824
| 0.9315
| 4.4139
| 75.65
| -0.2114
| -0.0199
| 0.1915
| 1,180.1176
| 0.125037
| -442.104207
| -442.096235
| -442.095291
| -442.136461
| 30.659
|
CC1=CC(F)=NC=C1N
|
Cc1cc(F)ncc1N
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 126.134
| 33.3444
| 1.11132
| 2
| 1
|
126,436
| 2.0373
| 1.48817
| 0.92482
| 2.2869
| 82.77
| -0.1861
| 0.0348
| 0.2209
| 1,313.8383
| 0.172197
| -399.34695
| -399.337412
| -399.336468
| -399.381677
| 34.878
|
CCC1=NNC=C1NC
|
CCc1n[nH]cc1NC
| false
|
CCC1CCCC1CC
|
c1cn[nH]c1
| 125.175
| 37.5124
| 1.0138
| 2
| 2
|
80,931
| 2.67559
| 1.46774
| 1.28788
| 1.7611
| 80.48
| -0.242
| 0.0698
| 0.3119
| 1,100.191
| 0.169892
| -403.054773
| -403.0461
| -403.045156
| -403.087431
| 34.162
|
CC1N2CC1(O)C21CC1
|
CC1N2CC1(O)C21CC1
| true
|
CC1C2CC1(C)C21CC1
|
C1C2CN1C21CC1
| 125.171
| 33.0828
| -0.0322
| 2
| 1
|
104,079
| 2.31904
| 1.48426
| 1.24426
| 3.2711
| 84.1
| -0.232
| -0.0435
| 0.1885
| 1,145.5273
| 0.182092
| -387.138193
| -387.128919
| -387.127975
| -387.172235
| 35.122
|
CCC1(C)CC=CC1=O
|
CCC1(C)CC=CC1=O
| true
|
CCC1(C)CCCC1C
|
O=C1C=CCC1
| 124.183
| 37.162
| 1.9317
| 1
| 0
|
34,167
| 3.76992
| 1.58701
| 1.38517
| 4.4357
| 76.17
| -0.2637
| 0.0204
| 0.2841
| 930.3222
| 0.126522
| -363.554934
| -363.54863
| -363.547686
| -363.585489
| 26.1
|
N#CC12CC3C4C(C14)C23
|
N#CC12CC3C4C(C31)C42
| false
|
CCC12CC3C4C(C31)C42
|
C1C2C3C1C1C2C31
| 117.151
| 30.113
| 1.02188
| 1
| 0
|
131,506
| 4.5572
| 1.21651
| 0.99278
| 4.5287
| 67.9
| -0.2499
| -0.0386
| 0.2113
| 1,112.2844
| 0.113043
| -453.92173
| -453.914235
| -453.913291
| -453.953923
| 28.059
|
OC1CC2=C(C1)N=NO2
|
OC1Cc2nnoc2C1
| false
|
CC1CC2CCCC2C1
|
C1Cc2nnoc2C1
| 126.115
| 27.7128
| -0.4709
| 4
| 1
|
43,458
| 2.93179
| 1.60474
| 1.13057
| 2.995
| 64.47
| -0.2844
| -0.0179
| 0.2665
| 1,022.2845
| 0.101248
| -473.870672
| -473.863499
| -473.862555
| -473.902579
| 27.116
|
N=C1OC(=O)OC11CC1
|
N=C1OC(=O)OC12CC2
| false
|
CC1CC(C)C2(CC2)C1
|
N=C1OC(=O)OC12CC2
| 127.099
| 27.2577
| 0.66307
| 4
| 1
|
56,602
| 1.98113
| 1.57918
| 1.18202
| 4.1388
| 67.81
| -0.2603
| 0.0138
| 0.2741
| 1,102.172
| 0.135923
| -455.114243
| -455.10526
| -455.104316
| -455.148157
| 32.967
|
NC(C(O)C#N)C1CO1
|
N#CC(O)C(N)C1CO1
| false
|
CCC(C)C(C)C1CC1
|
C1CO1
| 128.131
| 29.3352
| -1.40302
| 4
| 2
|
62,603
| 3.47078
| 1.70736
| 1.51659
| 2.5482
| 72.63
| -0.2271
| 0.0603
| 0.2873
| 915.9285
| 0.148116
| -401.859753
| -401.85265
| -401.851706
| -401.890692
| 29.466
|
CC1(O)C2C3N4C3C1C24
|
CC1(O)C2C3C4C1C2N34
| false
|
CC1(C)C2C3C4C3C1C42
|
C1C2C3C1C1C2N31
| 123.155
| 30.8068
| -0.568
| 2
| 1
|
37,916
| 2.69572
| 2.14675
| 1.49654
| 2.9585
| 68.77
| -0.2322
| 0.0287
| 0.2609
| 878.8056
| 0.126459
| -437.834429
| -437.827866
| -437.826922
| -437.865364
| 26.083
|
C1N=COC2C3OC1C23
|
C1=NCC2OC3C(O1)C23
| false
|
C1CCC2C3CC(C1)C23
|
C1=NCC2OC3C(O1)C23
| 125.127
| 30.383
| -0.1893
| 3
| 0
|
99,273
| 4.54059
| 0.60251
| 0.58693
| 2.4137
| 81.18
| -0.2424
| 0.0389
| 0.2813
| 1,993.9393
| 0.191871
| -441.525554
| -441.514182
| -441.513238
| -441.563726
| 39.61
|
CNC(=O)CCC(C)O
|
CNC(=O)CCC(C)O
| true
|
CCC(C)CCC(C)C
| 131.175
| 34.9815
| -0.1066
| 2
| 2
|
|
58,661
| 1.86834
| 1.48536
| 1.14742
| 3.3639
| 80.01
| -0.2768
| 0.0264
| 0.3032
| 1,209.231
| 0.169013
| -403.15859
| -403.148445
| -403.1475
| -403.19347
| 37.172
|
CC(O)C1(CC1C)C#N
|
CC(O)C1(C#N)CC1C
| false
|
CCC1(C(C)C)CC1C
|
C1CC1
| 125.171
| 33.5078
| 0.91698
| 2
| 1
|
12,647
| 3.26465
| 1.7469
| 1.28391
| 1.4049
| 76.84
| -0.2393
| 0.0204
| 0.2597
| 1,018.5179
| 0.176857
| -349.027791
| -349.019116
| -349.018172
| -349.06052
| 32.795
|
CC1CC=C(C)C1O
|
CC1=CCC(C)C1O
| false
|
CC1CCC(C)C1C
|
C1=CCCC1
| 112.172
| 33.5448
| 1.3334
| 1
| 1
|
71,006
| 3.07565
| 1.5896
| 1.4727
| 0.9977
| 76.11
| -0.2258
| 0.0605
| 0.2862
| 974.8059
| 0.159855
| -422.933622
| -422.926352
| -422.925408
| -422.964616
| 30.734
|
OC12CC3(CCC13)OC2
|
OC12COC3(CCC13)C2
| false
|
CC12CCC3(CCC13)C2
|
C1OC23CCC2C1C3
| 126.155
| 30.9738
| 0.3002
| 2
| 1
|
112,260
| 2.51803
| 1.12253
| 0.82815
| 2.5583
| 83.89
| -0.2196
| -0.0213
| 0.1983
| 1,459.4941
| 0.192031
| -404.346812
| -404.336625
| -404.335681
| -404.382316
| 36.853
|
CCC1N(CC)CC1=O
|
CCC1C(=O)CN1CC
| false
|
CCC1CC(C)C1CC
|
O=C1CNC1
| 127.187
| 36.333
| 0.6696
| 2
| 0
|
42,161
| 3.88463
| 1.1272
| 0.89544
| 1.1661
| 72.17
| -0.2533
| -0.0932
| 0.1601
| 1,228.7961
| 0.098284
| -436.646025
| -436.637192
| -436.636248
| -436.680578
| 30.646
|
O=C(C#C)C(=O)N1CC1
|
C#CC(=O)C(=O)N1CC1
| false
|
CCC(C)C(C)C1CC1
|
C1CN1
| 123.111
| 30.42
| -0.9691
| 2
| 0
|
101,814
| 4.08728
| 0.58836
| 0.53455
| 2.2855
| 78.95
| -0.2548
| 0.0606
| 0.3154
| 2,074.4338
| 0.203008
| -462.560677
| -462.549386
| -462.548442
| -462.59789
| 40.911
|
CC(O)CCC(O)CO
|
CC(O)CCC(O)CO
| true
|
CCC(C)CCC(C)C
| 134.175
| 34.0074
| -0.4994
| 3
| 3
|
|
31,121
| 2.1327
| 1.59894
| 0.95305
| 2.5703
| 80.05
| -0.1699
| 0.0531
| 0.2229
| 1,232.4108
| 0.160164
| -419.23999
| -419.230456
| -419.229512
| -419.273929
| 35.701
|
CC1=CNC(N)=C1CO
|
Cc1c[nH]c(N)c1CO
| false
|
CCC1C(C)CCC1C
|
c1cc[nH]c1
| 126.159
| 35.8649
| 0.39762
| 2
| 3
|
127,628
| 3.59407
| 1.67839
| 1.15248
| 4.8677
| 69.86
| -0.2457
| -0.0213
| 0.2245
| 979.4295
| 0.103888
| -429.023614
| -429.016443
| -429.015499
| -429.056134
| 26.022
|
CN1N=CC2=C1NN=N2
|
Cn1ncc2nn[nH]c21
| false
|
CC1CCC2CCCC12
|
c1n[nH]c2[nH]nnc12
| 123.119
| 30.6547
| -0.3086
| 4
| 1
|
9,868
| 4.9834
| 0.93821
| 0.84626
| 4.2167
| 79.75
| -0.2584
| -0.0541
| 0.2043
| 1,343.1877
| 0.128381
| -346.576169
| -346.567487
| -346.566543
| -346.610099
| 30.343
|
CC1(CC1)C#CC=O
|
CC1(C#CC=O)CC1
| false
|
CCCCC1(C)CC1
|
C1CC1
| 108.14
| 31.181
| 0.9888
| 1
| 0
|
60,186
| 2.38499
| 1.16117
| 0.92689
| 1.3503
| 85.82
| -0.2278
| 0.0496
| 0.2775
| 1,368.8918
| 0.178898
| -387.040529
| -387.030282
| -387.029338
| -387.07606
| 38.139
|
CC(C)OC1CC1C#C
|
C#CC1CC1OC(C)C
| false
|
CCC1CC1CC(C)C
|
C1CC1
| 124.183
| 36.949
| 1.4331
| 1
| 0
|
3,103
| 3.55854
| 2.01839
| 1.62959
| 1.2798
| 71.65
| -0.2105
| 0.0801
| 0.2906
| 885.2265
| 0.181804
| -291.017996
| -291.00923
| -291.008286
| -291.050839
| 31.671
|
CCN1C(C)C1C
|
CCN1C(C)C1C
| true
|
CCC1C(C)C1C
|
C1CN1
| 99.177
| 31.304
| 1.0989
| 1
| 0
|
52,157
| 3.91251
| 0.75908
| 0.72536
| 2.9806
| 83.6
| -0.2444
| -0.0183
| 0.2261
| 1,617.1161
| 0.182107
| -387.069011
| -387.059975
| -387.05903
| -387.104278
| 33.202
|
O=CCCC1C2CCC12
|
O=CCCC1C2CCC12
| true
|
CCCCC1C2CCC12
|
C1CC2CC12
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
22,734
| 2.39741
| 1.38911
| 0.98702
| 2.0802
| 80.96
| -0.2337
| -0.0028
| 0.2309
| 1,234.6904
| 0.158168
| -419.126771
| -419.117642
| -419.116698
| -419.160914
| 34.168
|
CC1CC2(CN2)C1=NO
|
CC1CC2(CN2)C1=NO
| true
|
CCC1C(C)CC12CC2
|
N=C1CCC12CN2
| 126.159
| 33.7362
| 0.1984
| 3
| 2
|
121,328
| 3.1476
| 1.13551
| 0.87785
| 3.4866
| 72
| -0.2524
| 0.0093
| 0.2616
| 1,319.2611
| 0.159376
| -460.195751
| -460.186642
| -460.185698
| -460.230969
| 32.132
|
COCC1CCOC1=O
|
COCC1CCOC1=O
| true
|
CCCC1CCCC1C
|
O=C1CCCO1
| 130.143
| 30.942
| 0.1959
| 3
| 0
|
84,266
| 3.33172
| 1.49887
| 1.10301
| 3.9788
| 73.81
| -0.217
| -0.0312
| 0.1857
| 1,069.6216
| 0.12497
| -437.865555
| -437.857798
| -437.856854
| -437.89799
| 28.563
|
CN1C=C2COC2C1=O
|
CN1C=C2COC2C1=O
| true
|
CC1CC2CCC2C1C
|
O=C1NC=C2COC12
| 125.127
| 30.593
| -0.2589
| 2
| 0
|
34,724
| 3.59994
| 1.46896
| 1.43714
| 1.9266
| 79.81
| -0.2413
| 0.0454
| 0.2867
| 977.0623
| 0.150248
| -364.774125
| -364.767295
| -364.766351
| -364.805081
| 28.526
|
C#CC1C2CC3C(C2)N13
|
C#CC1C2CC3C(C2)N13
| true
|
CCC1C2CC3C(C2)C13
|
C1C2CC3C1N3C2
| 119.167
| 34.76
| 0.4646
| 1
| 0
|
15,695
| 3.45304
| 1.74979
| 1.23504
| 2.169
| 64.53
| -0.215
| -0.0274
| 0.1875
| 975.9051
| 0.142404
| -400.997031
| -400.989026
| -400.988082
| -401.029837
| 28.848
|
COC1CNCC1=O
|
COC1CNCC1=O
| true
|
CCC1CCCC1C
|
O=C1CCNC1
| 115.132
| 28.6737
| -0.8263
| 3
| 1
|
50,925
| 2.15994
| 1.17153
| 0.80125
| 4.0847
| 76.34
| -0.2759
| -0.0005
| 0.2754
| 1,397.0832
| 0.132941
| -421.792039
| -421.782585
| -421.781641
| -421.827823
| 33.269
|
O=COC(C#C)C1CC1
|
C#CC(OC=O)C1CC1
| false
|
CCCC(CC)C1CC1
|
C1CC1
| 124.139
| 32.494
| 0.5712
| 2
| 0
|
108,620
| 2.2699
| 1.45974
| 1.09243
| 0.1627
| 92.81
| -0.2024
| 0.0296
| 0.232
| 1,255.3709
| 0.206546
| -351.140838
| -351.131829
| -351.130884
| -351.174518
| 34.981
|
CCC1=C(C)C2CC1C2
|
CCC1=C(C)C2CC1C2
| true
|
CCC1C2CC(C2)C1C
|
C1=CC2CC1C2
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
39,859
| 3.1661
| 1.88438
| 1.5316
| 1.4262
| 70.64
| -0.2277
| 0.0521
| 0.2798
| 885.6211
| 0.139232
| -417.909069
| -417.902831
| -417.901887
| -417.939477
| 26.241
|
C1NC11C2NC3C2OC13
|
C1NC12C1NC3C1OC32
| false
|
C1C2C3CC2C2(CC2)C13
|
C1NC12C1NC3C1OC32
| 124.143
| 30.1064
| -1.5502
| 3
| 2
|
81,652
| 2.68813
| 1.49797
| 1.22919
| 0.31
| 90.12
| -0.2276
| 0.0234
| 0.251
| 1,148.3639
| 0.208697
| -351.158484
| -351.150325
| -351.149381
| -351.190584
| 33.427
|
CC1C2CC1C=CCC2
|
CC1C2C=CCCC1C2
| false
|
CC1C2CCCCC1C2
|
C1=CC2CC(CC1)C2
| 122.211
| 39.135
| 2.6086
| 0
| 0
|
66,702
| 3.12514
| 1.7252
| 1.43248
| 2.5032
| 67.73
| -0.2208
| -0.0123
| 0.2084
| 903.5681
| 0.113178
| -420.588302
| -420.581762
| -420.580817
| -420.618954
| 27.03
|
OC12C3C4C3C(=O)C1C24
|
O=C1C2C3C2C2(O)C1C32
| false
|
CC1C2C3C2C2(C)C1C32
|
O=C1C2C3C2C2C1C32
| 122.123
| 27.4068
| -0.578
| 2
| 1
|
129,660
| 3.2202
| 1.367
| 0.96315
| 3.3472
| 68.98
| -0.2054
| -0.0645
| 0.1409
| 1,125.5345
| 0.101436
| -470.002743
| -469.994435
| -469.993491
| -470.03557
| 30.247
|
NC1=C(N)C(C=O)=NO1
|
Nc1onc(C=O)c1N
| false
|
CCC1CCC(C)C1C
|
c1cnoc1
| 127.103
| 30.7153
| -0.3485
| 5
| 2
|
63,988
| 2.86538
| 1.43305
| 1.2715
| 1.0928
| 77.38
| -0.2445
| 0.0775
| 0.322
| 1,090.1708
| 0.183306
| -424.224064
| -424.215734
| -424.21479
| -424.256671
| 33.372
|
CC1(O)CC2COCC12
|
CC1(O)CC2COCC21
| false
|
CC1(C)CC2CCCC21
|
C1CC2COCC12
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
109,897
| 2.59826
| 1.44397
| 1.17776
| 2.3127
| 78.18
| -0.2362
| 0.0644
| 0.3007
| 1,150.4566
| 0.181972
| -424.179544
| -424.170434
| -424.169489
| -424.213738
| 33.562
|
COC1C(C)C2OCC12
|
COC1C(C)C2OCC12
| true
|
CCC1C(C)C2CCC12
|
C1CC2OCC12
| 128.171
| 33.191
| 0.6661
| 2
| 0
|
80,315
| 3.65252
| 1.23185
| 1.17037
| 4.9613
| 72.16
| -0.2659
| -0.061
| 0.2049
| 1,077.466
| 0.113188
| -416.809387
| -416.801722
| -416.800778
| -416.841824
| 28.287
|
CC1C2OC(=NC12)C#N
|
CC1C2N=C(C#N)OC12
| false
|
CCC1CC2C(C)C2C1
|
C1=NC2CC2O1
| 122.127
| 30.873
| 0.32558
| 3
| 0
|
77,689
| 2.50338
| 1.39073
| 1.19079
| 0.4784
| 78.91
| -0.2293
| 0.0663
| 0.2956
| 1,171.9076
| 0.179538
| -424.203441
| -424.193732
| -424.192787
| -424.237588
| 37.202
|
CC1(C)OC2(CC2)C1O
|
CC1(C)OC2(CC2)C1O
| true
|
CC1C(C)(C)CC12CC2
|
C1CC2(CC2)O1
| 128.171
| 33.1358
| 0.6887
| 2
| 1
|
60,574
| 3.60599
| 0.94215
| 0.84421
| 3.0481
| 79.35
| -0.2348
| 0.0584
| 0.2933
| 1,438.8623
| 0.182556
| -420.348221
| -420.33848
| -420.337536
| -420.383307
| 35.791
|
CC1NC1C(O)C1CN1
|
CC1NC1C(O)C1CN1
| true
|
CC1CC1C(C)C1CC1
|
C1NC1CC1CN1
| 128.175
| 34.1832
| -1.3206
| 3
| 3
|
54,780
| 3.70995
| 1.28497
| 1.15197
| 2.371
| 72.16
| -0.2353
| -0.0304
| 0.2049
| 1,086.9956
| 0.134993
| -421.788033
| -421.780199
| -421.779254
| -421.8214
| 29.813
|
CC(=O)C1C2OC1C=C2
|
CC(=O)C1C2C=CC1O2
| false
|
CC(C)C1C2CCC1C2
|
C1=CC2CC1O2
| 124.139
| 31.972
| 0.5288
| 2
| 0
|
130,294
| 3.26958
| 1.51857
| 1.05444
| 3.083
| 71.45
| -0.222
| 0.0081
| 0.2301
| 1,082.9206
| 0.127613
| -434.044729
| -434.037276
| -434.036332
| -434.076662
| 28.518
|
NC1=NOC2=C1CNC2
|
Nc1noc2c1CNC2
| false
|
CC1CCC2CCCC12
|
c1noc2c1CNC2
| 125.131
| 31.4591
| -0.14
| 4
| 2
|
38,545
| 3.29935
| 1.64054
| 1.22446
| 1.0678
| 79.67
| -0.2213
| 0.016
| 0.2373
| 1,017.6149
| 0.149809
| -401.891803
| -401.884779
| -401.883835
| -401.922957
| 28.475
|
C1N2CC3=CCOCC123
|
C1=C2CN3CC23COC1
| false
|
C1CCC23CC2CC3C1
|
C1=C2CN3CC23COC1
| 123.155
| 33.206
| 0.011
| 2
| 0
|
38,754
| 2.36143
| 2.30969
| 1.79941
| 1.8485
| 72.51
| -0.229
| 0.0664
| 0.2954
| 867.4335
| 0.163583
| -423.022316
| -423.01601
| -423.015066
| -423.052717
| 26.861
|
C1C2CC3COC1C2O3
|
C1OC2CC3CC1OC32
| false
|
C1CC2CC3CC1CC23
|
C1OC2CC3CC1OC32
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
68,580
| 4.13424
| 0.97294
| 0.91195
| 4.0332
| 84.22
| -0.3016
| 0.0363
| 0.3379
| 1,342.2165
| 0.171119
| -365.993566
| -365.984925
| -365.983981
| -366.027023
| 33.153
|
CC12CC(CC#N)(C1)C2
|
CC12CC(CC#N)(C1)C2
| true
|
CCCC12CC(C)(C1)C2
|
C1C2CC1C2
| 121.183
| 34.621
| 2.09028
| 1
| 0
|
44,812
| 3.05028
| 1.36171
| 1.14497
| 2.221
| 68.97
| -0.2496
| 0.0045
| 0.2541
| 1,075.7008
| 0.124514
| -437.848297
| -437.840651
| -437.839707
| -437.881027
| 28.693
|
O=C1NC2CC12C1CO1
|
O=C1NC2CC12C1CO1
| true
|
CC1CC2CC12C1CC1
|
O=C1NC2CC12C1CO1
| 125.127
| 28.7207
| -0.7263
| 2
| 1
|
91,105
| 3.23881
| 1.70194
| 1.37645
| 2.1686
| 76.62
| -0.223
| -0.0132
| 0.2098
| 955.6221
| 0.149564
| -401.878834
| -401.87182
| -401.870876
| -401.909853
| 28.864
|
OC1CC2C3N2CC=C13
|
OC1CC2C3C1=CCN23
| false
|
CC1CC2C3CCC1C32
|
C1=C2CCC3C2N3C1
| 123.155
| 32.9888
| -0.2562
| 2
| 1
|
33,892
| 3.79014
| 1.26481
| 1.14745
| 0.9179
| 86.98
| -0.2213
| 0.0358
| 0.2571
| 1,126.7212
| 0.159528
| -348.670553
| -348.66285
| -348.661906
| -348.702354
| 31.621
|
C#CC12CC1C1CCC21
|
C#CC12CC1C1CCC12
| false
|
CCC12CC1C1CCC12
|
C1CC2C1C1CC21
| 118.179
| 35.587
| 1.6657
| 0
| 0
|
81,665
| 3.67133
| 1.33225
| 1.26107
| 4.8605
| 73.13
| -0.241
| 0.05
| 0.2911
| 1,064.2578
| 0.149015
| -439.086429
| -439.078899
| -439.077955
| -439.118366
| 29.766
|
CC1C2CC1OC(=N)O2
|
CC1C2CC1OC(=N)O2
| true
|
CC1CC2CC(C1)C2C
|
N=C1OC2CC(C2)O1
| 127.143
| 31.2537
| 0.74497
| 3
| 1
|
128,529
| 2.32599
| 1.38489
| 0.87284
| 2.3076
| 69.14
| -0.2673
| -0.1003
| 0.1669
| 1,213.7307
| 0.075387
| -468.815843
| -468.806827
| -468.805882
| -468.85068
| 29.453
|
COC1=C(N=NO1)C#N
|
COc1onnc1C#N
| false
|
CCC1CCCC1CC
|
c1conn1
| 125.087
| 25.565
| -0.05012
| 5
| 0
|
49,735
| 2.73814
| 1.31717
| 1.27304
| 3.4568
| 73.19
| -0.2359
| -0.0321
| 0.2038
| 1,083.6468
| 0.148882
| -439.055717
| -439.047958
| -439.047014
| -439.088203
| 29.554
|
O=CC1C2COCCN12
|
O=CC1C2COCCN12
| true
|
CCC1C2CCCCC12
|
C1CN2CC2CO1
| 127.143
| 31.165
| -0.7317
| 3
| 0
|
52,273
| 3.36914
| 0.98517
| 0.8034
| 4.5426
| 75.18
| -0.2518
| -0.0336
| 0.2182
| 1,406.9146
| 0.146393
| -439.085743
| -439.076603
| -439.075659
| -439.120978
| 32.227
|
N=COCC1CCC1=O
|
N=COCC1CCC1=O
| true
|
CCCCC1CCC1C
|
O=C1CCC1
| 127.143
| 32.4667
| 0.58917
| 3
| 1
|
112,236
| 2.10956
| 1.45891
| 0.95921
| 3.4283
| 67.29
| -0.2857
| -0.0097
| 0.276
| 1,183.2784
| 0.112294
| -453.943833
| -453.935313
| -453.934368
| -453.977723
| 30.37
|
OCC1OC(=N)C1C#N
|
N#CC1C(=N)OC1CO
| false
|
CCC1CC(C)C1CC
|
N=C1CCO1
| 126.115
| 28.7885
| -0.50545
| 4
| 2
|
40,998
| 3.88353
| 1.52534
| 1.44824
| 2.02
| 79.49
| -0.2362
| 0.0656
| 0.3019
| 967.9795
| 0.161538
| -385.770144
| -385.763694
| -385.76275
| -385.800588
| 27.556
|
C1OC2C3C4CCC3C124
|
C1CC2C3C1C21COC31
| false
|
C1CC2C3C1C21CCC31
|
C1CC2C3C1C21COC31
| 122.167
| 31.877
| 1.0412
| 1
| 0
|
133,818
| 3.33847
| 2.42563
| 2.02591
| 1.179
| 70.06
| -0.2326
| 0.0385
| 0.2711
| 736.3952
| 0.12678
| -400.58001
| -400.574775
| -400.57383
| -400.609175
| 23.674
|
C1N2C3C4C5OC1(C35)C24
|
C1N2C3C4C5OC1(C53)C42
| false
|
C1C2C3C4C5CC1(C24)C53
|
C1N2C3C4C5OC1(C53)C42
| 121.139
| 28.866
| -0.55
| 2
| 0
|
124,556
| 2.48956
| 1.35869
| 1.00719
| 4.021
| 76.89
| -0.287
| -0.0319
| 0.2551
| 1,238.8919
| 0.157832
| -419.191241
| -419.181894
| -419.18095
| -419.22589
| 33.757
|
CC(C)C1=NON=C1C
|
Cc1nonc1C(C)C
| false
|
CC(C)C1CCCC1C
|
c1cnon1
| 126.159
| 33.124
| 1.50142
| 3
| 0
|
59,057
| 2.0571
| 1.23801
| 1.00854
| 1.3815
| 89.51
| -0.2385
| 0.0676
| 0.306
| 1,388.5438
| 0.225723
| -389.489372
| -389.477971
| -389.477027
| -389.525169
| 42.598
|
CC(C)C1C(O)C1(C)C
|
CC(C)C1C(O)C1(C)C
| true
|
CC(C)C1C(C)C1(C)C
|
C1CC1
| 128.215
| 38.1158
| 1.6593
| 1
| 1
|
110,153
| 2.54379
| 1.16681
| 0.88287
| 2.2891
| 80.68
| -0.2672
| 0.0087
| 0.2759
| 1,339.6978
| 0.145907
| -401.917509
| -401.908249
| -401.907304
| -401.951941
| 33.872
|
CCC1C(OC1=N)C#C
|
C#CC1OC(=N)C1CC
| false
|
CCC1CC(C)C1CC
|
N=C1CCO1
| 123.155
| 35.2137
| 1.02187
| 2
| 1
|
32,645
| 3.57367
| 0.9691
| 0.81252
| 2.9788
| 83.86
| -0.1754
| 0.0417
| 0.2171
| 1,473.8625
| 0.172152
| -399.364807
| -399.355356
| -399.354412
| -399.39972
| 34.285
|
CCN1C=NC(NC)=C1
|
CCn1cnc(NC)c1
| false
|
CCC1CCC(CC)C1
|
c1c[nH]cn1
| 125.175
| 37.4477
| 0.9447
| 3
| 1
|
61,093
| 3.00255
| 0.86114
| 0.70005
| 5.2978
| 76.92
| -0.2715
| -0.0364
| 0.2352
| 1,555.8745
| 0.123258
| -434.109927
| -434.10045
| -434.099506
| -434.145257
| 32.615
|
CC(N=CNC=O)C#N
|
CC(C#N)N=CNC=O
| false
|
CCCCCC(C)CC
| 125.131
| 32.7667
| -0.32722
| 3
| 1
|
|
14,494
| 3.63349
| 2.07152
| 1.55137
| 5.1126
| 65.52
| -0.2638
| 0.0206
| 0.2843
| 820.8687
| 0.118354
| -362.601653
| -362.594594
| -362.59365
| -362.632668
| 26.844
|
CC1(C#N)C2CC1O2
|
CC1(C#N)C2CC1O2
| true
|
CCC1(C)C2CC1C2
|
C1C2CC1O2
| 109.128
| 26.998
| 0.68738
| 2
| 0
|
30,101
| 3.66827
| 1.27671
| 1.13976
| 1.9031
| 75.2
| -0.2124
| 0.0175
| 0.23
| 1,110.3401
| 0.137102
| -418.013533
| -418.005707
| -418.004763
| -418.046458
| 29.213
|
CC1CN1C1=NC=CO1
|
CC1CN1c1ncco1
| false
|
CC1CC1C1CCCC1
|
c1coc(N2CC2)n1
| 124.143
| 33.311
| 0.8831
| 3
| 0
|
64,137
| 3.18246
| 1.19815
| 1.11589
| 3.1087
| 72
| -0.2802
| 0.0073
| 0.2875
| 1,160.0252
| 0.146163
| -439.10821
| -439.099164
| -439.09822
| -439.142515
| 33.164
|
CC1(C)OCC(O1)C#N
|
CC1(C)OCC(C#N)O1
| false
|
CCC1CCC(C)(C)C1
|
C1COCO1
| 127.143
| 30.517
| 0.66148
| 3
| 0
|
75,499
| 2.44803
| 1.6293
| 1.19649
| 0.262
| 90.93
| -0.2199
| 0.0288
| 0.2487
| 1,153.7706
| 0.208747
| -351.161501
| -351.153345
| -351.1524
| -351.193665
| 33.402
|
CC1=CCCC2CC1C2
|
CC1=CCCC2CC1C2
| true
|
CC1CCCC2CC1C2
|
C1=CC2CC(CC1)C2
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
78,535
| 2.27677
| 1.53592
| 1.21976
| 1.0832
| 82.84
| -0.2013
| 0.0812
| 0.2824
| 1,152.8506
| 0.180588
| -387.013302
| -387.004071
| -387.003127
| -387.046562
| 36.197
|
CC1C2C3(C)CC3C12O
|
CC1C2C3(C)CC3C12O
| true
|
CC1C2C3(C)CC3C12C
|
C1C2C1C1CC21
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
20,377
| 6.33997
| 1.55032
| 1.3828
| 2.8949
| 63.68
| -0.2745
| -0.0241
| 0.2504
| 877.1863
| 0.109525
| -374.870548
| -374.864151
| -374.863207
| -374.902376
| 23.127
|
C1CC1N1N=CN=N1
|
c1nnn(C2CC2)n1
| false
|
C1CCC(C2CC2)C1
|
c1nnn(C2CC2)n1
| 110.12
| 26.088
| 0.008
| 4
| 0
|
129,548
| 3.21696
| 1.24084
| 1.02574
| 1.0542
| 68.05
| -0.2663
| -0.0333
| 0.2331
| 1,135.6087
| 0.100968
| -432.815856
| -432.807629
| -432.806685
| -432.849999
| 29.22
|
NC(C#C)C1=NC=NO1
|
C#CC(N)c1ncno1
| false
|
CCC(C)C1CCCC1
|
c1ncon1
| 123.115
| 30.0594
| -0.2974
| 4
| 1
|
62,641
| 2.8648
| 1.59286
| 1.19473
| 1.8662
| 82.27
| -0.2238
| 0.081
| 0.3048
| 1,108.4197
| 0.179982
| -387.010994
| -387.002121
| -387.001177
| -387.04377
| 35.015
|
CC1(C)C2C3OC2(C)C13
|
CC1(C)C2C3OC2(C)C31
| false
|
CC1(C)C2C3CC2(C)C31
|
C1C2C3OC2C13
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
22,177
| 2.25697
| 1.49
| 1.11454
| 1.6338
| 70.88
| -0.2572
| -0.0068
| 0.2504
| 1,135.3669
| 0.145616
| -476.181369
| -476.172115
| -476.171171
| -476.215221
| 34.459
|
CC1(O)COCC1=NO
|
CC1(O)COCC1=NO
| true
|
CCC1CCCC1(C)C
|
N=C1CCOC1
| 131.131
| 30.6643
| -0.4022
| 4
| 2
|
73,062
| 3.21646
| 1.08866
| 0.97723
| 2.9189
| 74.71
| -0.236
| 0.0297
| 0.2657
| 1,259.6874
| 0.146992
| -439.069433
| -439.060738
| -439.059794
| -439.103507
| 31.946
|
CC12OCC1C2NC=O
|
CC12OCC1C2NC=O
| true
|
CCCC1C2CCC12C
|
C1OC2CC12
| 127.143
| 30.8347
| -0.4803
| 2
| 1
|
27,954
| 3.65159
| 1.13662
| 0.86747
| 4.6162
| 84.18
| -0.2154
| -0.0547
| 0.1606
| 1,263.23
| 0.126199
| -400.832271
| -400.824524
| -400.82358
| -400.864423
| 29.888
|
NC1=CC(C=O)=CC=C1
|
Nc1cccc(C=O)c1
| false
|
CCC1CCCC(C)C1
|
c1ccccc1
| 121.139
| 36.2419
| 1.0813
| 2
| 1
|
35,880
| 2.21504
| 1.58188
| 1.11146
| 1.2366
| 78.53
| -0.2559
| 0.0356
| 0.2915
| 1,120.9122
| 0.134598
| -384.619936
| -384.611091
| -384.610146
| -384.653803
| 32.764
|
C#CC1CCOC1C#C
|
C#CC1CCOC1C#C
| true
|
CCC1CCCC1CC
|
C1CCOC1
| 120.151
| 35.513
| 0.6579
| 1
| 0
|
9,105
| 4.99569
| 0.93356
| 0.79821
| 3.5862
| 68.73
| -0.2539
| -0.0283
| 0.2255
| 1,392.9207
| 0.137779
| -401.009844
| -400.999867
| -400.998923
| -401.047051
| 32.248
|
CN=C(C)OCC=O
|
CN=C(C)OCC=O
| true
|
CCCCC(C)CC
| 115.132
| 31.049
| 0.2501
| 3
| 0
|
|
43,373
| 3.01378
| 1.421
| 1.01882
| 3.1956
| 78.8
| -0.231
| -0.047
| 0.1839
| 1,156.1528
| 0.148303
| -401.94676
| -401.938799
| -401.937855
| -401.980036
| 29.966
|
O=C1C=CCC1N1CC1
|
O=C1C=CCC1N1CC1
| true
|
CC1CCCC1C1CC1
|
O=C1C=CCC1N1CC1
| 123.155
| 34.125
| 0.1996
| 2
| 0
|
26,037
| 3.2228
| 1.28844
| 0.96534
| 1.1708
| 74.61
| -0.2326
| 0.0157
| 0.2484
| 1,177.4921
| 0.126213
| -396.989046
| -396.980825
| -396.979881
| -397.022903
| 29.815
|
CC(C#N)C1=NC=CN1
|
CC(C#N)c1ncc[nH]1
| false
|
CCC(C)C1CCCC1
|
c1c[nH]cn1
| 121.143
| 32.6157
| 1.03678
| 2
| 1
|
125,916
| 4.38029
| 1.29775
| 1.06176
| 4.733
| 70.65
| -0.2183
| 0.0072
| 0.2256
| 1,103.5663
| 0.125873
| -437.877015
| -437.869744
| -437.868799
| -437.909478
| 27.555
|
CC1CC2=C(ON=C2)O1
|
CC1Cc2cnoc2O1
| false
|
CC1CC2CCCC2C1
|
c1noc2c1CCO2
| 125.127
| 30.297
| 0.998
| 3
| 0
|
54,068
| 2.33311
| 1.25042
| 0.85112
| 5.8209
| 70.13
| -0.2666
| -0.0424
| 0.2242
| 1,295.2344
| 0.107455
| -457.756466
| -457.746739
| -457.745795
| -457.791956
| 33.435
|
CC(=O)C(OC=O)C#C
|
C#CC(OC=O)C(C)=O
| false
|
CCCC(CC)C(C)C
| 126.111
| 30.451
| -0.2498
| 3
| 0
|
|
102,543
| 1.83958
| 1.47726
| 1.03915
| 3.6878
| 74.25
| -0.2515
| 0.0629
| 0.3144
| 1,248.2824
| 0.180406
| -461.332665
| -461.322517
| -461.321573
| -461.367557
| 37.616
|
CC1(CO1)C(CO)CO
|
CC1(C(CO)CO)CO1
| false
|
CCC(CC)C1(C)CC1
|
C1CO1
| 132.159
| 32.0186
| -0.6239
| 3
| 2
|
25,855
| 4.2116
| 1.1053
| 0.88034
| 6.724
| 68.37
| -0.239
| -0.0593
| 0.1798
| 1,229.8517
| 0.100223
| -473.898454
| -473.890237
| -473.889292
| -473.932183
| 29.07
|
CC(=O)C1=CNC(=O)O1
|
CC(=O)c1c[nH]c(=O)o1
| false
|
CC1CCC(C(C)C)C1
|
O=c1[nH]cco1
| 127.099
| 29.3332
| 0.1705
| 3
| 1
|
120,985
| 3.64894
| 0.96798
| 0.89554
| 2.1879
| 79.05
| -0.2373
| 0.0741
| 0.3114
| 1,402.8747
| 0.182098
| -424.183137
| -424.174219
| -424.173275
| -424.217638
| 32.972
|
CCOC1CC2OCC12
|
CCOC1CC2OCC12
| true
|
CCCC1CC2CCC12
|
C1CC2OCC12
| 128.171
| 33.261
| 0.8102
| 2
| 0
|
24,476
| 4.09159
| 1.61666
| 1.1588
| 3.7192
| 80.05
| -0.2008
| -0.0609
| 0.1399
| 965.3268
| 0.104828
| -399.590801
| -399.584802
| -399.583858
| -399.621056
| 24.252
|
O1C=CC2=CN=CC2=C1
|
c1cc2cncc-2co1
| false
|
C1CCC2CCCC2C1
|
c1cc2cncc-2co1
| 119.123
| 33.125
| 1.7794
| 2
| 0
|
84,471
| 4.33037
| 1.20878
| 1.05626
| 1.9059
| 73.03
| -0.2519
| -0.0269
| 0.225
| 1,105.3724
| 0.111338
| -420.566906
| -420.559131
| -420.558187
| -420.599018
| 30.259
|
OC1C=CC2(OC12)C#C
|
C#CC12C=CC(O)C1O2
| false
|
CCC12CCC(C)C1C2
|
C1=CC2OC2C1
| 122.123
| 31.5838
| -0.3121
| 2
| 1
|
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