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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
106,804
| 2.46643
| 1.50793
| 1.09483
| 2.5368
| 71.11
| -0.2541
| 0.0715
| 0.3256
| 1,142.8438
| 0.158163
| -460.147522
| -460.138572
| -460.137627
| -460.181265
| 33.302
|
CC12COCC1(CO)O2
|
CC12COCC1(CO)O2
| true
|
CCC12CCCC1(C)C2
|
C1OCC2OC12
| 130.143
| 30.1258
| -0.4634
| 3
| 1
|
122,839
| 7.02464
| 0.49589
| 0.47012
| 2.9077
| 77.57
| -0.2461
| -0.011
| 0.2351
| 2,318.6961
| 0.178112
| -461.363517
| -461.352038
| -461.351093
| -461.402822
| 38.232
|
CCOCCC(=O)CO
|
CCOCCC(=O)CO
| true
|
CCCCCC(C)CC
| 132.159
| 33.2028
| -0.0256
| 3
| 1
|
|
122,346
| 3.3582
| 0.70254
| 0.66782
| 1.974
| 82.69
| -0.2295
| 0.0518
| 0.2813
| 1,816.3781
| 0.20411
| -425.406241
| -425.39559
| -425.394646
| -425.442695
| 38.949
|
CCCCC1C(O)C1O
|
CCCCC1C(O)C1O
| true
|
CCCCC1C(C)C1C
|
C1CC1
| 130.187
| 35.0286
| 0.5282
| 2
| 2
|
30,385
| 4.00271
| 1.12188
| 0.88587
| 3.1221
| 84.41
| -0.2212
| -0.0235
| 0.1977
| 1,303.0515
| 0.135952
| -418.043533
| -418.034954
| -418.03401
| -418.077036
| 31.068
|
CN=C1C=C(C)OC=N1
|
CN=c1cc(C)ocn1
| false
|
CCC1CCCC(C)C1
|
N=c1ccocn1
| 124.143
| 32.727
| 0.51352
| 3
| 0
|
56,864
| 2.85931
| 1.12487
| 0.96029
| 2.6537
| 78.32
| -0.2379
| -0.0226
| 0.2153
| 1,267.7872
| 0.144654
| -401.90233
| -401.893086
| -401.892142
| -401.936566
| 34.158
|
CC(C#C)N1CC(=O)C1
|
C#CC(C)N1CC(=O)C1
| false
|
CCC(C)C1CC(C)C1
|
O=C1CNC1
| 123.155
| 34.875
| -0.1072
| 2
| 0
|
84,725
| 2.54847
| 1.69328
| 1.19906
| 1.6909
| 83.16
| -0.2185
| -0.0312
| 0.1873
| 1,082.2661
| 0.160347
| -385.881434
| -385.873579
| -385.872635
| -385.913675
| 31.084
|
CC1C=CC=CC2OC12
|
CC1C=CC=CC2OC12
| true
|
CC1CCCCC2CC12
|
C1=CCC2OC2C=C1
| 122.167
| 36.105
| 1.5159
| 1
| 0
|
59,954
| 2.21277
| 1.17661
| 1.02594
| 2.9619
| 82.29
| -0.2545
| -0.0292
| 0.2253
| 1,346.5844
| 0.202311
| -425.449283
| -425.438376
| -425.437431
| -425.484696
| 40.645
|
CC(O)CC(C)(C)C=O
|
CC(O)CC(C)(C)C=O
| true
|
CCC(C)(C)CC(C)C
| 130.187
| 36.1428
| 0.9824
| 2
| 1
|
|
131,585
| 4.66151
| 1.0117
| 0.83559
| 2.3247
| 63.07
| -0.2819
| -0.0928
| 0.1891
| 1,254.8175
| 0.087236
| -489.856699
| -489.848553
| -489.847609
| -489.890361
| 28.056
|
OCC(=O)C1=CN=NO1
|
O=C(CO)c1cnno1
| false
|
CCC(C)C1CCCC1
|
c1conn1
| 128.087
| 25.7143
| -0.7554
| 5
| 1
|
128,867
| 9.39919
| 0.68044
| 0.63451
| 7.6552
| 86.37
| -0.2566
| -0.0598
| 0.1967
| 1,598.3675
| 0.080276
| -394.539946
| -394.532694
| -394.53175
| -394.572437
| 25.993
|
N#CC#CC1=NNC=C1
|
N#CC#Cc1cc[nH]n1
| false
|
CCCCC1CCCC1
|
c1cn[nH]c1
| 117.111
| 31.0787
| 0.28478
| 2
| 1
|
101,880
| 5.31344
| 0.58406
| 0.55241
| 0.3859
| 82.97
| -0.2528
| 0.031
| 0.2838
| 2,016.9864
| 0.177801
| -424.16701
| -424.155713
| -424.154769
| -424.204761
| 38.862
|
COC(C)COCC#C
|
C#CCOCC(C)OC
| false
|
CCCCCC(C)CC
| 128.171
| 36.123
| 0.6711
| 2
| 0
|
|
107,913
| 4.45429
| 1.10658
| 1.03085
| 2.1634
| 78.47
| -0.2451
| 0.0818
| 0.3269
| 1,227.4121
| 0.171693
| -403.091939
| -403.083652
| -403.082708
| -403.124688
| 32.276
|
CC1C2N3C1CC23CO
|
CC1C2CC3(CO)C1N23
| false
|
CCC12CC3C(C)C1C32
|
C1C2CC3C1N23
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
116,395
| 2.46349
| 1.42175
| 0.96221
| 3.4747
| 72.42
| -0.2518
| 0.0066
| 0.2584
| 1,238.8226
| 0.15934
| -460.199599
| -460.190807
| -460.189863
| -460.233654
| 32.19
|
CCC1OCCOC1=O
|
CCC1OCCOC1=O
| true
|
CCC1CCCCC1C
|
O=C1COCCO1
| 130.143
| 30.99
| 0.3384
| 3
| 0
|
132,021
| 2.36116
| 1.88124
| 1.04801
| 5.6033
| 65.59
| -0.224
| -0.0309
| 0.1931
| 1,025.387
| 0.089343
| -497.886249
| -497.878775
| -497.877831
| -497.91812
| 28.269
|
NC1=C(F)C(=O)C=CO1
|
Nc1occc(=O)c1F
| false
|
CC1CCCC(C)C1C
|
O=c1ccocc1
| 129.09
| 29.3484
| 0.3611
| 3
| 1
|
25,114
| 2.99041
| 1.61794
| 1.25107
| 3.0991
| 64.4
| -0.2687
| -0.0933
| 0.1754
| 946.4545
| 0.078093
| -468.820119
| -468.813083
| -468.812139
| -468.85217
| 25.546
|
N=C1OC=NC(=O)C=N1
|
N=c1ncc(=O)nco1
| false
|
CC1CCCC(C)CC1
|
N=c1ncc(=O)nco1
| 125.087
| 26.4227
| -1.09073
| 5
| 1
|
33,472
| 2.884
| 1.31304
| 1.02662
| 3.4309
| 68.78
| -0.2613
| -0.0048
| 0.2565
| 1,140.098
| 0.123786
| -437.840868
| -437.832622
| -437.831678
| -437.874595
| 29.39
|
N#CC1(CO1)C1COC1
|
N#CC1(C2COC2)CO1
| false
|
CCC1(C2CCC2)CC1
|
C1OCC1C1CO1
| 125.127
| 28.605
| -0.07462
| 3
| 0
|
18,701
| 3.15437
| 2.11888
| 1.47528
| 0.304
| 79.72
| -0.2345
| 0.0291
| 0.2636
| 921.3197
| 0.179223
| -311.878203
| -311.870842
| -311.869898
| -311.909455
| 29.542
|
CC1C=CCC2CC12
|
CC1C=CCC2CC12
| true
|
CC1CCCC2CC12
|
C1=CCC2CC2C1
| 108.184
| 34.518
| 2.2185
| 0
| 0
|
81,647
| 2.69331
| 1.68402
| 1.52007
| 2.3985
| 68.22
| -0.2252
| 0.0381
| 0.2633
| 944.1499
| 0.138548
| -455.145695
| -455.138345
| -455.137401
| -455.17699
| 30.005
|
NC1=NC2CC(O1)C2O
|
NC1=NC2CC(O1)C2O
| true
|
CC1CC2CC(C1)C2C
|
C1=NC2CC(C2)O1
| 128.131
| 30.9072
| -1.1669
| 4
| 2
|
5,684
| 5.51022
| 2.37482
| 1.65957
| 4.1656
| 60.29
| -0.2208
| 0.002
| 0.2228
| 700.1568
| 0.08746
| -377.55284
| -377.547608
| -377.546664
| -377.581994
| 20.746
|
O1C=CN2C=CN=C12
|
c1cn2ccoc2n1
| false
|
C1CC2CCCC2C1
|
c1cn2ccoc2n1
| 108.1
| 27.458
| 0.9273
| 3
| 0
|
110,347
| 2.99013
| 1.14015
| 0.99475
| 1.4585
| 69.08
| -0.2462
| -0.0253
| 0.2209
| 1,212.2853
| 0.13458
| -458.931947
| -458.923108
| -458.922164
| -458.966024
| 32.349
|
OCC1C2C1C(=O)C2O
|
O=C1C(O)C2C(CO)C12
| false
|
CCC1C2C(C)C(C)C12
|
O=C1CC2CC12
| 128.127
| 28.5696
| -1.2155
| 3
| 2
|
69,278
| 2.5092
| 1.52344
| 1.14593
| 4.2721
| 75.63
| -0.2319
| -0.0087
| 0.2232
| 1,107.3339
| 0.159974
| -423.047064
| -423.038906
| -423.037962
| -423.079595
| 32.208
|
OC12CC1C(=O)CCC2
|
O=C1CCCC2(O)CC12
| false
|
CC1CCCC2(C)CC12
|
O=C1CCCC2CC12
| 126.155
| 31.9148
| 0.4904
| 2
| 1
|
59,679
| 2.07809
| 1.44916
| 0.94877
| 4.4523
| 82.83
| -0.2478
| 0.0152
| 0.263
| 1,290.0118
| 0.182587
| -383.265723
| -383.256044
| -383.2551
| -383.300416
| 35.651
|
CC(C)C1CNC1C#N
|
CC(C)C1CNC1C#N
| true
|
CCC1CCC1C(C)C
|
C1CNC1
| 124.187
| 35.7317
| 0.75398
| 2
| 1
|
120,645
| 4.43373
| 0.6865
| 0.65485
| 1.5781
| 84.18
| -0.2488
| 0.073
| 0.3218
| 1,802.6551
| 0.202943
| -425.396693
| -425.385603
| -425.384658
| -425.433344
| 39.466
|
COCC1CC1(C)CO
|
COCC1CC1(C)CO
| true
|
CCCC1CC1(C)CC
|
C1CC1
| 130.187
| 35.1758
| 0.6513
| 2
| 1
|
54,193
| 2.74459
| 1.48653
| 1.22546
| 2.0167
| 71.35
| -0.2355
| -0.0239
| 0.2116
| 1,071.2568
| 0.14554
| -439.049085
| -439.040296
| -439.039352
| -439.082698
| 33.153
|
CC(=O)C1(O)CN2CC12
|
CC(=O)C1(O)CN2CC21
| false
|
CC(C)C1(C)CC2CC21
|
C1CN2CC12
| 127.143
| 30.9918
| -0.9957
| 3
| 1
|
61,210
| 1.8265
| 1.34984
| 0.94042
| 6.2233
| 77.09
| -0.2545
| 0.0173
| 0.2717
| 1,308.7946
| 0.157652
| -419.249403
| -419.239132
| -419.238188
| -419.285737
| 35.608
|
CC(CC#N)N(C)C=O
|
CC(CC#N)N(C)C=O
| true
|
CCCC(C)C(C)CC
| 126.159
| 33.519
| 0.37678
| 2
| 0
|
|
18,021
| 4.27529
| 1.47903
| 1.32315
| 0.4565
| 67.17
| -0.2419
| 0.0725
| 0.3143
| 970.7731
| 0.154413
| -384.89425
| -384.886644
| -384.8857
| -384.926566
| 28.301
|
OCC1CC2COC12
|
OCC1CC2COC12
| true
|
CCC1CC2CCC12
|
C1CC2OCC12
| 114.144
| 28.4228
| 0.0136
| 2
| 1
|
79,066
| 2.12246
| 2.01113
| 1.67798
| 1.6293
| 81.97
| -0.2108
| 0.0045
| 0.2153
| 972.1892
| 0.171592
| -365.982698
| -365.974829
| -365.973885
| -366.014368
| 31.987
|
CC1C2C3C=CC1(C)N23
|
CC1C2C3C=CC1(C)N32
| false
|
CC1C2C3CCC1(C)C32
|
C1=CC2C3CC1N23
| 121.183
| 36.124
| 1.0174
| 1
| 0
|
27,397
| 1.92901
| 1.84209
| 0.94395
| 5.0002
| 74.54
| -0.1935
| 0.0056
| 0.1991
| 1,155.3498
| 0.113888
| -453.981087
| -453.973173
| -453.972229
| -454.013168
| 30.949
|
OC1=CC(=N)C=C(O)N1
|
N=c1cc(O)[nH]c(O)c1
| false
|
CC1CC(C)CC(C)C1
|
N=c1cc[nH]cc1
| 126.115
| 29.977
| -0.09463
| 3
| 4
|
9,429
| 3.83903
| 0.88
| 0.75162
| 1.8058
| 76.1
| -0.2547
| 0.0735
| 0.3283
| 1,582.1776
| 0.197402
| -387.339204
| -387.328603
| -387.327659
| -387.375423
| 36.962
|
CCOCC(O)CC
|
CCOCC(O)CC
| true
|
CCCCC(C)CC
| 118.176
| 32.7908
| 0.7938
| 2
| 1
|
|
78,384
| 2.50877
| 1.83833
| 1.51316
| 2.6562
| 73.86
| -0.2391
| 0.0537
| 0.2928
| 962.3124
| 0.160305
| -422.959089
| -422.95165
| -422.950706
| -422.990515
| 30.554
|
CC1OC2C3C(O)C3C12
|
CC1OC2C1C1C(O)C21
| false
|
CC1CC2C1C1C(C)C21
|
C1OC2C1C1CC12
| 126.155
| 30.8118
| 0.0104
| 2
| 1
|
69,910
| 2.73747
| 1.76383
| 1.41473
| 2.2877
| 75
| -0.2357
| 0.0006
| 0.2364
| 967.9342
| 0.149031
| -401.917651
| -401.910363
| -401.909419
| -401.949079
| 29.601
|
CC12NC1C1CC2C1=O
|
CC12NC1C1CC2C1=O
| true
|
CC1C2CC1C1(C)CC21
|
O=C1C2CC1C1NC21
| 123.155
| 31.9327
| -0.0643
| 2
| 1
|
88,623
| 3.70603
| 1.17945
| 1.10649
| 1.4929
| 79.1
| -0.2082
| 0.0746
| 0.2828
| 1,186.5202
| 0.170635
| -403.060211
| -403.051895
| -403.050951
| -403.093608
| 32.018
|
CC1CN1C1C2COC12
|
CC1CN1C1C2COC21
| false
|
CC1CC1C1C2CCC21
|
C1OC2C1C2N1CC1
| 125.171
| 33.186
| 0.0877
| 2
| 0
|
108,159
| 3.43394
| 1.51981
| 1.27367
| 3.2745
| 69.57
| -0.2232
| -0.0537
| 0.1696
| 991.1794
| 0.121745
| -437.726164
| -437.718431
| -437.717487
| -437.758405
| 29.491
|
COC12CN=C3OC1C23
|
COC12CN=C3OC1C32
| false
|
CCC12CCC3CC1C32
|
C1N=C2OC3C1C23
| 125.127
| 30.405
| -0.1877
| 3
| 0
|
99,050
| 3.18808
| 0.89365
| 0.79077
| 3.838
| 66.75
| -0.283
| -0.017
| 0.266
| 1,448.6833
| 0.121359
| -475.061144
| -475.051223
| -475.050279
| -475.097654
| 33.596
|
CC(OC(=O)CO)C#N
|
CC(C#N)OC(=O)CO
| false
|
CCC(C)CC(C)CC
| 129.115
| 28.2528
| -0.56602
| 4
| 1
|
|
105,293
| 2.35295
| 1.14641
| 0.9135
| 2.3439
| 74.4
| -0.2544
| -0.0455
| 0.2089
| 1,282.9145
| 0.121354
| -437.820256
| -437.810836
| -437.809892
| -437.855107
| 33.691
|
OCC1(NC1C=O)C#C
|
C#CC1(CO)NC1C=O
| false
|
CCC1CC1(CC)CC
|
C1CN1
| 125.127
| 31.6375
| -1.4786
| 3
| 2
|
93,987
| 2.41987
| 1.42227
| 1.17227
| 2.1595
| 69.23
| -0.2457
| -0.0521
| 0.1936
| 1,110.9345
| 0.13413
| -458.991445
| -458.982714
| -458.981769
| -459.025411
| 31.236
|
CC1COC(C=O)C1=O
|
CC1COC(C=O)C1=O
| true
|
CCC1CCC(C)C1C
|
O=C1CCOC1
| 128.127
| 29.975
| -0.2107
| 3
| 0
|
85,280
| 2.45174
| 1.54593
| 1.15405
| 4.0446
| 79.33
| -0.2339
| 0.0309
| 0.2648
| 1,134.5037
| 0.171612
| -403.196386
| -403.187677
| -403.186733
| -403.229288
| 33.839
|
CC1NC(=O)C2CC12C
|
CC1NC(=O)C2CC12C
| true
|
CC1CC(C)C2(C)CC12
|
O=C1NCC2CC12
| 125.171
| 33.8187
| 0.5309
| 1
| 1
|
34,226
| 3.36343
| 1.57351
| 1.35771
| 1.6278
| 78.51
| -0.2426
| 0.0352
| 0.2778
| 974.4921
| 0.137039
| -384.614472
| -384.607636
| -384.606692
| -384.645452
| 28.455
|
C#CC12CC3CC1OC23
|
C#CC12CC3CC1OC32
| false
|
CCC12CC3CC1CC32
|
C1C2CC3C1OC23
| 120.151
| 32.651
| 0.797
| 1
| 0
|
23,584
| 4.4659
| 1.25355
| 1.18912
| 0.644
| 71.84
| -0.2432
| 0.0061
| 0.2492
| 1,038.3
| 0.125643
| -437.78875
| -437.782025
| -437.781081
| -437.819866
| 27.269
|
ON=C1C2CC3OC2C13
|
ON=C1C2CC3OC2C13
| true
|
CCC1C2CC3CC2C31
|
N=C1C2CC3OC2C13
| 125.127
| 29.4795
| 0.2337
| 3
| 1
|
104,568
| 2.73262
| 1.22412
| 1.01042
| 2.1607
| 69.35
| -0.2733
| -0.0521
| 0.2212
| 1,201.607
| 0.133292
| -459.004692
| -458.995668
| -458.994723
| -459.038901
| 32.343
|
CCC1(CC(=O)O1)C=O
|
CCC1(C=O)CC(=O)O1
| false
|
CCC1(CC)CC(C)C1
|
O=C1CCO1
| 128.127
| 29.795
| 0.281
| 3
| 0
|
116,861
| 3.90689
| 0.56049
| 0.54798
| 0.7897
| 84.85
| -0.2495
| 0.0452
| 0.2947
| 2,103.3142
| 0.17837
| -424.199259
| -424.187673
| -424.186729
| -424.237742
| 40.747
|
CC(C)(O)C#CCCO
|
CC(C)(O)C#CCCO
| true
|
CCCCCC(C)(C)C
| 128.171
| 35.7766
| 0.1431
| 2
| 2
|
|
81,041
| 2.4849
| 1.70112
| 1.27843
| 2.5189
| 76.93
| -0.2459
| 0.0681
| 0.314
| 1,059.346
| 0.184329
| -424.228569
| -424.220399
| -424.219455
| -424.260479
| 33.616
|
OC1C2CC1(O)CCC2
|
OC1C2CCCC1(O)C2
| false
|
CC1C2CCCC1(C)C2
|
C1CC2CC(C1)C2
| 128.171
| 32.9146
| 0.2822
| 2
| 2
|
33,635
| 3.23093
| 1.55955
| 1.383
| 4.8442
| 77.93
| -0.2369
| -0.0627
| 0.1742
| 951.4066
| 0.113529
| -379.557956
| -379.55114
| -379.550196
| -379.589057
| 26.927
|
N#CC12C3CC=C1CN23
|
N#CC12C3=CCC1N2C3
| false
|
CCC12C3CCC1C2C3
|
C1=C2CN3C(C1)C23
| 118.139
| 31.538
| 0.27668
| 2
| 0
|
106,090
| 3.01279
| 1.32326
| 1.1775
| 4.0193
| 72.41
| -0.2273
| -0.0029
| 0.2244
| 1,109.4962
| 0.134952
| -421.775787
| -421.767859
| -421.766915
| -421.808726
| 29.909
|
CCC12C3OC1C(=O)C23
|
CCC12C3OC1C2C3=O
| false
|
CCC12C3CC1C2C3C
|
O=C1C2OC3C1C23
| 124.139
| 29.882
| 0.3627
| 2
| 0
|
35,835
| 2.08861
| 1.67942
| 1.02471
| 3.272
| 75.96
| -0.2707
| -0.0571
| 0.2136
| 1,115.6708
| 0.100105
| -399.52298
| -399.514839
| -399.513895
| -399.556342
| 29.282
|
C#CC1OCC=C1C#N
|
C#CC1OCC=C1C#N
| true
|
CCC1CCCC1CC
|
C1=CCOC1
| 119.123
| 32.269
| 0.46838
| 2
| 0
|
77,828
| 2.37477
| 1.46198
| 1.32492
| 3.09
| 80.15
| -0.2263
| -0.0197
| 0.2066
| 1,104.4605
| 0.170268
| -403.156171
| -403.147283
| -403.146338
| -403.189469
| 33.825
|
CN1C2C(=O)CCC12C
|
CN1C2C(=O)CCC21C
| false
|
CC1CCC2(C)C(C)C12
|
O=C1CCC2NC12
| 125.171
| 34.197
| 0.422
| 2
| 0
|
116,026
| 2.90188
| 1.31437
| 0.9515
| 4.6145
| 78.53
| -0.2457
| -0.0602
| 0.1855
| 1,225.6219
| 0.160836
| -423.066426
| -423.058188
| -423.057244
| -423.099385
| 31.64
|
OCC1CCC=CC1=O
|
O=C1C=CCCC1CO
| false
|
CCC1CCCCC1C
|
O=C1C=CCCC1
| 126.155
| 33.9568
| 0.514
| 2
| 1
|
52,697
| 3.39098
| 0.7212
| 0.64299
| 3.74
| 82.3
| -0.2388
| 0.0474
| 0.2862
| 1,780.5829
| 0.157236
| -419.229713
| -419.218645
| -419.217701
| -419.26823
| 38.177
|
CC#CC(C)NC(N)=O
|
CC#CC(C)NC(N)=O
| true
|
CCCC(C)CC(C)C
| 126.159
| 35.6311
| 0.0665
| 1
| 2
|
|
111,004
| 2.44422
| 1.38456
| 1.10091
| 1.2015
| 85.07
| -0.2494
| 0.0757
| 0.3251
| 1,236.7363
| 0.206887
| -388.288485
| -388.279582
| -388.278637
| -388.321727
| 35.458
|
CCC1C2CC1(O)CC2
|
CCC1C2CCC1(O)C2
| false
|
CCC1C2CCC1(C)C2
|
C1CC2CC1C2
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
17,137
| 4.76274
| 1.27367
| 1.22377
| 3.0703
| 67.37
| -0.2556
| 0.0749
| 0.3306
| 1,038.0071
| 0.153601
| -384.89966
| -384.891874
| -384.890929
| -384.932021
| 29.342
|
OC1CC(C1)C1CO1
|
OC1CC(C2CO2)C1
| false
|
CC1CC(C2CC2)C1
|
C1CC(C2CO2)C1
| 114.144
| 28.4708
| 0.1561
| 2
| 1
|
106,267
| 2.96516
| 1.25325
| 1.08195
| 1.7163
| 75.89
| -0.237
| 0.0083
| 0.2453
| 1,191.2722
| 0.157531
| -423.002846
| -422.993556
| -422.992612
| -423.037118
| 34.143
|
CCC12CC(O)(C1)C2=O
|
CCC12CC(O)(C1)C2=O
| true
|
CCC12CC(C)(C1)C2C
|
O=C1C2CC1C2
| 126.155
| 31.9148
| 0.4904
| 2
| 1
|
21,074
| 3.35379
| 2.03872
| 1.28845
| 1.1842
| 68.13
| -0.2006
| 0.0291
| 0.2297
| 922.2693
| 0.130406
| -379.942671
| -379.934189
| -379.933244
| -379.975805
| 29.641
|
CN1N=CC(O)=C1C
|
Cc1c(O)cnn1C
| false
|
CC1CCC(C)C1C
|
c1cn[nH]c1
| 112.132
| 29.6098
| 0.43412
| 3
| 1
|
81,611
| 4.66623
| 1.02348
| 0.9341
| 3.8967
| 73.56
| -0.238
| 0.0215
| 0.2595
| 1,231.2817
| 0.135881
| -417.924908
| -417.916761
| -417.915817
| -417.958112
| 30.789
|
OC1C2CC1N2CC#N
|
N#CCN1C2CC1C2O
| false
|
CCCC1C2CC1C2C
|
C1C2CC1N2
| 124.143
| 30.5188
| -0.67262
| 3
| 1
|
51,960
| 5.39558
| 0.69813
| 0.65195
| 3.458
| 75.95
| -0.2494
| -0.0295
| 0.2198
| 1,693.0433
| 0.146671
| -439.121546
| -439.112202
| -439.111258
| -439.157669
| 32.68
|
O=CNCC(=O)C1CC1
|
O=CNCC(=O)C1CC1
| true
|
CCCCC(C)C1CC1
|
C1CC1
| 127.143
| 31.7977
| -0.2885
| 2
| 1
|
71,460
| 4.25207
| 1.46084
| 1.30417
| 4.3633
| 60.12
| -0.2513
| 0.0036
| 0.2548
| 929.2079
| 0.1016
| -473.792475
| -473.785823
| -473.784879
| -473.823391
| 26.268
|
OC12CN3C1C2OC3=O
|
O=C1OC2C3N1CC23O
| false
|
CC1CC2C3C1CC23C
|
O=C1OC2C3CN1C32
| 127.099
| 25.7128
| -1.0659
| 3
| 1
|
109,844
| 2.43381
| 1.01055
| 0.82262
| 4.0033
| 80.67
| -0.2377
| -0.0123
| 0.2255
| 1,470.7217
| 0.179469
| -424.209791
| -424.199297
| -424.198353
| -424.246346
| 36.618
|
COC1C(C)C1CC=O
|
COC1C(C)C1CC=O
| true
|
CCCC1C(C)C1CC
|
C1CC1
| 128.171
| 34.132
| 0.8563
| 2
| 0
|
108,669
| 2.22709
| 1.35149
| 0.91857
| 1.5329
| 82.3
| -0.2364
| 0.0149
| 0.2513
| 1,313.9594
| 0.182602
| -424.231114
| -424.22162
| -424.220676
| -424.265735
| 35.073
|
CC1=C(CO)CCOC1
|
CC1=C(CO)CCOC1
| true
|
CCC1CCCCC1C
|
C1=CCOCC1
| 128.171
| 35.2218
| 0.7155
| 2
| 1
|
29,979
| 3.24123
| 1.65252
| 1.16008
| 1.5081
| 76.96
| -0.2071
| -0.0254
| 0.1817
| 1,024.7888
| 0.126591
| -400.780929
| -400.773949
| -400.773005
| -400.812294
| 27.263
|
CC1C=CC2=C1N=CO2
|
CC1C=Cc2ocnc21
| false
|
CC1CCC2CCCC12
|
C1=Cc2ocnc2C1
| 121.139
| 33.952
| 1.8049
| 2
| 0
|
94,810
| 2.31717
| 1.6352
| 1.23401
| 1.4625
| 77.93
| -0.2403
| 0.0591
| 0.2993
| 1,106.7207
| 0.182013
| -424.214947
| -424.205671
| -424.204727
| -424.249879
| 34.913
|
CC1OCC2(CC2)C1O
|
CC1OCC2(CC2)C1O
| true
|
CC1CCC2(CC2)C1C
|
C1CC2(CC2)CO1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
119,004
| 2.57433
| 1.16745
| 1.0245
| 0.4779
| 81.88
| -0.2543
| 0.0866
| 0.3408
| 1,338.5073
| 0.205063
| -425.447048
| -425.437147
| -425.436203
| -425.482364
| 36.794
|
CCOC1(C)CCCO1
|
CCOC1(C)CCCO1
| true
|
CCCC1(C)CCCC1
|
C1CCOC1
| 130.187
| 35.217
| 1.5495
| 2
| 0
|
109,288
| 3.43398
| 1.04402
| 0.81257
| 3.449
| 75.46
| -0.2374
| 0.0208
| 0.2582
| 1,359.4884
| 0.148347
| -439.127432
| -439.118465
| -439.117521
| -439.161951
| 32.333
|
OCC1=CCNC(=O)C1
|
O=C1CC(CO)=CCN1
| false
|
CCC1CCCC(C)C1
|
O=C1CC=CCN1
| 127.143
| 32.7955
| -0.575
| 2
| 2
|
107,577
| 2.63756
| 1.54374
| 1.12623
| 2.9221
| 80.21
| -0.2515
| 0.0279
| 0.2795
| 1,139.6761
| 0.172294
| -403.167227
| -403.158775
| -403.157831
| -403.200172
| 32.545
|
CCC12CC1COC2=N
|
CCC12CC1COC2=N
| true
|
CCC12CC1CCC2C
|
N=C1OCC2CC12
| 125.171
| 34.5097
| 1.41017
| 2
| 1
|
65,080
| 3.0048
| 1.40351
| 1.2485
| 1.7337
| 82.55
| -0.2326
| 0.0922
| 0.3248
| 1,114.6284
| 0.181831
| -387.0162
| -387.007795
| -387.006851
| -387.049108
| 33.423
|
CC1(CC1)C12CC(C1)O2
|
CC1(C23CC(C2)O3)CC1
| false
|
CC1(C23CC(C2)C3)CC1
|
C1CC1C12CC(C1)O2
| 124.183
| 34.179
| 1.7179
| 1
| 0
|
43,784
| 4.23183
| 1.23239
| 1.11478
| 2.9122
| 71.92
| -0.2391
| -0.0242
| 0.2148
| 1,068.8736
| 0.111571
| -420.58011
| -420.572709
| -420.571764
| -420.611896
| 29.051
|
O=C1CC2(CC1O2)C#C
|
C#CC12CC(=O)C(C1)O2
| false
|
CCC12CC(C)C(C1)C2
|
O=C1CC2CC1O2
| 122.123
| 30.678
| 0.1201
| 2
| 0
|
45,567
| 3.09208
| 1.44064
| 1.25518
| 4.3165
| 74.15
| -0.2324
| 0.0644
| 0.2969
| 1,057.5268
| 0.163381
| -419.281741
| -419.273978
| -419.273034
| -419.31451
| 30.139
|
O=C1NC2CCCC2N1
|
O=C1NC2CCCC2N1
| true
|
CC1CC2CCCC2C1
|
O=C1NC2CCCC2N1
| 126.159
| 33.0944
| 0.2203
| 1
| 2
|
121,048
| 3.12396
| 1.00735
| 0.87972
| 3.6838
| 72.37
| -0.2644
| 0.0136
| 0.278
| 1,388.6026
| 0.158954
| -460.219075
| -460.210093
| -460.209149
| -460.253943
| 32.284
|
CCOC1CCC(=O)O1
|
CCOC1CCC(=O)O1
| true
|
CCCC1CCC(C)C1
|
O=C1CCCO1
| 130.143
| 30.74
| 0.686
| 3
| 0
|
87,695
| 2.72632
| 1.2339
| 1.02733
| 1.9785
| 70.68
| -0.2361
| -0.0501
| 0.186
| 1,203.6977
| 0.13274
| -458.94132
| -458.932114
| -458.93117
| -458.976313
| 32.955
|
CC1OC11CC(O)C1=O
|
CC1OC12CC(O)C2=O
| false
|
CC1CC2(CC2C)C1C
|
O=C1CCC12CO2
| 128.127
| 28.9088
| -0.5224
| 3
| 1
|
115,995
| 2.09499
| 1.65722
| 1.02234
| 2.8406
| 79.85
| -0.2148
| -0.0642
| 0.1506
| 1,192.4213
| 0.159504
| -419.228758
| -419.219566
| -419.218621
| -419.263582
| 32.518
|
CCN1CCN=C1C=O
|
CCN1CCN=C1C=O
| true
|
CCC1CCCC1CC
|
C1=NCCN1
| 126.159
| 35.613
| -0.0807
| 3
| 0
|
36,197
| 3.48199
| 1.19986
| 1.06177
| 1.3968
| 73.38
| -0.2497
| 0.0359
| 0.2856
| 1,154.0192
| 0.134312
| -421.742814
| -421.734539
| -421.733595
| -421.776188
| 30.89
|
C#CCC12COC1CO2
|
C#CCC12COC1CO2
| true
|
CCCC12CCC1CC2
|
C1OC2COC12
| 124.139
| 31.873
| 0.1775
| 2
| 0
|
241
| 7.62965
| 2.075
| 1.80193
| 2.6833
| 48.15
| -0.2505
| -0.0381
| 0.2124
| 667.8025
| 0.09322
| -306.397642
| -306.390688
| -306.389744
| -306.429362
| 22.667
|
CC(=O)CC=O
|
CC(=O)CC=O
| true
|
CCCC(C)C
| 86.09
| 21.362
| 0.1644
| 2
| 0
|
|
29,694
| 2.44297
| 1.5922
| 0.98077
| 1.6588
| 76.19
| -0.1822
| 0.0485
| 0.2307
| 1,192.9397
| 0.147808
| -435.307004
| -435.297273
| -435.296328
| -435.341734
| 34.733
|
CN1C(C)=NC(N)=C1O
|
Cc1nc(N)c(O)n1C
| false
|
CC1CC(C)C(C)C1C
|
c1c[nH]cn1
| 127.147
| 34.0222
| 0.01632
| 4
| 2
|
40,717
| 4.78941
| 0.9113
| 0.90083
| 1.4978
| 79.89
| -0.2294
| 0.0726
| 0.3021
| 1,363.831
| 0.170645
| -403.077015
| -403.068736
| -403.067792
| -403.11032
| 32.041
|
C1CN1C1CC2(CO2)C1
|
C1CN1C1CC2(CO2)C1
| true
|
C1CC1C1CC2(CC2)C1
|
C1CN1C1CC2(CO2)C1
| 125.171
| 33.278
| 0.2334
| 2
| 0
|
36,637
| 5.50039
| 0.723
| 0.71068
| 0.7756
| 89.72
| -0.2575
| 0.0591
| 0.3167
| 1,645.8092
| 0.182708
| -349.869338
| -349.860674
| -349.85973
| -349.903422
| 33.454
|
C#CCCC1C2CC1C2
|
C#CCCC1C2CC1C2
| true
|
CCCCC1C2CC1C2
|
C1C2CC1C2
| 120.195
| 37.771
| 2.0558
| 0
| 0
|
86,244
| 2.01648
| 1.34639
| 0.88201
| 3.0203
| 79.25
| -0.2468
| -0.0157
| 0.2311
| 1,351.6841
| 0.181709
| -424.254075
| -424.244541
| -424.243597
| -424.289115
| 35.226
|
CC1CC(O)C(C1)C=O
|
CC1CC(O)C(C=O)C1
| false
|
CCC1CC(C)CC1C
|
C1CCCC1
| 128.171
| 33.9588
| 0.5923
| 2
| 1
|
99,263
| 4.17817
| 0.79029
| 0.73814
| 2.0921
| 72.51
| -0.2505
| 0.0037
| 0.2542
| 1,607.2806
| 0.169144
| -477.451223
| -477.440558
| -477.439614
| -477.48808
| 37.456
|
CC(O)COC(=O)CN
|
CC(O)COC(=O)CN
| true
|
CCC(C)CCC(C)C
| 133.147
| 31.6942
| -1.1309
| 4
| 2
|
|
124,340
| 2.71033
| 1.7047
| 1.05432
| 1.6661
| 74.54
| -0.2082
| -0.0295
| 0.1787
| 1,083.8972
| 0.125262
| -434.123979
| -434.115752
| -434.114808
| -434.156773
| 30.906
|
CC(=O)N1N=CC=C1N
|
CC(=O)n1nccc1N
| false
|
CC(C)C1CCCC1C
|
c1cn[nH]c1
| 125.131
| 32.9399
| 0.1254
| 4
| 1
|
54,656
| 3.89171
| 1.11305
| 0.87043
| 7.7947
| 70.53
| -0.2218
| -0.0443
| 0.1774
| 1,244.7481
| 0.113456
| -454.011769
| -454.003732
| -454.002788
| -454.044455
| 30.273
|
[O-]C(=O)C1=CCC(=[NH2+])N1
|
[NH2+]=C1CC=C(C(=O)[O-])N1
| false
|
CC1CCC(C(C)C)C1
|
[NH2+]=C1CC=CN1
| 126.115
| 27.7751
| -3.2289
| 2
| 2
|
80,395
| 2.16513
| 1.61802
| 1.38485
| 2.1604
| 82.76
| -0.2218
| 0.0688
| 0.2907
| 1,107.998
| 0.191688
| -404.308651
| -404.298819
| -404.297875
| -404.342185
| 38.154
|
CN1C2CC(C)(O)C12C
|
CN1C2CC(C)(O)C21C
| false
|
CC1C2CC(C)(C)C12C
|
C1CC2NC12
| 127.187
| 35.1968
| 0.2138
| 2
| 1
|
117,214
| 3.77473
| 0.80265
| 0.72135
| 1.8735
| 77.31
| -0.2435
| 0.0128
| 0.2563
| 1,608.9303
| 0.168655
| -440.283662
| -440.273359
| -440.272415
| -440.320065
| 36.071
|
CC1CN1C(=O)CCO
|
CC1CN1C(=O)CCO
| true
|
CCCC(C)C1CC1C
|
C1CN1
| 129.159
| 32.8778
| -0.4005
| 2
| 1
|
90,691
| 2.43219
| 1.56381
| 1.25858
| 2.7444
| 71.13
| -0.2485
| 0.0092
| 0.2577
| 1,050.8802
| 0.14845
| -439.083304
| -439.075014
| -439.07407
| -439.116416
| 32.23
|
NC(=O)C1C2CC(O)C12
|
NC(=O)C1C2CC(O)C21
| false
|
CC(C)C1C2CC(C)C21
|
C1CC2CC12
| 127.143
| 30.2882
| -0.9015
| 2
| 2
|
121,921
| 3.74408
| 0.61134
| 0.5864
| 2.386
| 86.68
| -0.2487
| 0.0679
| 0.3167
| 2,040.6013
| 0.225679
| -426.619962
| -426.608013
| -426.607069
| -426.657851
| 42.302
|
COCCC(C)C(C)O
|
COCCC(C)C(C)O
| true
|
CCCCC(C)C(C)C
| 132.203
| 37.3378
| 1.0398
| 2
| 1
|
|
97,640
| 3.16977
| 0.69866
| 0.61431
| 1.4055
| 79.32
| -0.2296
| -0.0356
| 0.1939
| 1,819.99
| 0.14439
| -439.035598
| -439.024756
| -439.023812
| -439.073858
| 36.252
|
CNC(C=O)C#CCO
|
CNC(C#CCO)C=O
| false
|
CCCCC(CC)CC
| 127.143
| 33.7735
| -1.231
| 3
| 2
|
|
14,466
| 3.6797
| 2.11263
| 2.08899
| 1.3539
| 69.61
| -0.2372
| 0.0824
| 0.3196
| 763.5809
| 0.157027
| -347.813601
| -347.807465
| -347.806521
| -347.843266
| 26.336
|
OC12CC3CC1C2C3
|
OC12CC3CC1C2C3
| true
|
CC12CC3CC1C2C3
|
C1C2CC3C1C3C2
| 110.156
| 29.2708
| 0.7772
| 1
| 1
|
129,500
| 2.94572
| 1.74552
| 1.09605
| 4.1682
| 60.8
| -0.2558
| -0.03
| 0.2259
| 991.7196
| 0.091704
| -486.139816
| -486.132542
| -486.131598
| -486.171737
| 26.908
|
NC(=O)N1N=CN=C1O
|
NC(=O)n1ncnc1O
| false
|
CC(C)C1CCCC1C
|
c1nc[nH]n1
| 128.091
| 26.6682
| -1.0895
| 5
| 2
|
30,968
| 2.47738
| 1.42082
| 0.94909
| 2.9041
| 66.44
| -0.2054
| 0.0398
| 0.2452
| 1,196.0192
| 0.111311
| -491.082848
| -491.073911
| -491.072966
| -491.117081
| 31.61
|
CNC1=C(O)OC(=N)O1
|
CNc1oc(=N)oc1O
| false
|
CCC1CC(C)CC1C
|
N=c1occo1
| 130.103
| 28.0402
| 0.09937
| 5
| 3
|
126,534
| 4.82638
| 0.88298
| 0.79918
| 5.233
| 76.95
| -0.2531
| -0.0874
| 0.1657
| 1,439.423
| 0.13504
| -414.14348
| -414.134874
| -414.13393
| -414.178483
| 30.229
|
CCCC1=CN=NN=N1
|
CCCc1cnnnn1
| false
|
CCCC1CCCCC1
|
c1cnnnn1
| 124.147
| 31.617
| 0.2191
| 4
| 0
|
22,259
| 2.44504
| 1.03916
| 0.87081
| 1.7541
| 81.88
| -0.2344
| 0.0182
| 0.2526
| 1,445.6073
| 0.190207
| -441.451893
| -441.440496
| -441.439551
| -441.488999
| 41.161
|
CC(O)C(C)C(C)=NO
|
CC(=NO)C(C)C(C)O
| false
|
CCC(C)C(C)C(C)C
| 131.175
| 35.7403
| 0.8534
| 3
| 2
|
|
104,705
| 2.56271
| 1.20074
| 0.97597
| 3.3946
| 72.07
| -0.2468
| -0.0249
| 0.2219
| 1,253.2307
| 0.156164
| -460.153532
| -460.144001
| -460.143056
| -460.188116
| 35.135
|
COC1(CO)CC(=O)C1
|
COC1(CO)CC(=O)C1
| true
|
CCC1(CC)CC(C)C1
|
O=C1CCC1
| 130.143
| 31.0668
| -0.2732
| 3
| 1
|
103,403
| 2.56994
| 1.51748
| 1.33488
| 2.6091
| 69.26
| -0.2436
| -0.0083
| 0.2352
| 1,021.5842
| 0.136027
| -455.088837
| -455.080635
| -455.079691
| -455.121338
| 31.679
|
OCC1(O)C2CN2C1=N
|
N=C1N2CC2C1(O)CO
| false
|
CCC1(C)C(C)C2CC21
|
N=C1CC2CN12
| 128.131
| 30.2563
| -1.61513
| 3
| 3
|
44,415
| 3.59714
| 1.50137
| 1.47452
| 3.497
| 74.75
| -0.2301
| 0.0206
| 0.2507
| 950.129
| 0.138133
| -417.88849
| -417.881822
| -417.880878
| -417.919269
| 27.739
|
N=C1OC2C3CC12NC3
|
N=C1OC2C3CNC12C3
| false
|
CC1CC2C3CCC12C3
|
N=C1OC2C3CNC12C3
| 124.143
| 31.4404
| -0.27563
| 3
| 2
|
95,173
| 2.64172
| 1.41793
| 1.07439
| 1.7812
| 70.37
| -0.2223
| 0.0652
| 0.2875
| 1,140.4106
| 0.159111
| -460.135904
| -460.127471
| -460.126526
| -460.168515
| 33.387
|
OC1COC2CC2(O)C1
|
OC1COC2CC2(O)C1
| true
|
CC1CCC2CC2(C)C1
|
C1COC2CC2C1
| 130.143
| 29.9306
| -0.729
| 3
| 2
|
109,903
| 2.73651
| 1.44746
| 1.21759
| 2.8599
| 70.14
| -0.2413
| 0.0513
| 0.2926
| 1,077.7126
| 0.160202
| -460.113928
| -460.105751
| -460.104807
| -460.146767
| 31.601
|
OCC1C(O)C2COC12
|
OCC1C(O)C2COC12
| true
|
CCC1C(C)C2CCC12
|
C1CC2OCC12
| 130.143
| 29.8126
| -1.0156
| 3
| 2
|
93,781
| 3.08644
| 1.22828
| 0.92186
| 1.1018
| 90.72
| -0.2106
| -0.0241
| 0.1865
| 1,325.2323
| 0.182314
| -387.103046
| -387.093982
| -387.093038
| -387.136904
| 34.675
|
CC1OCC(C)=CC=C1
|
CC1=CC=CC(C)OC1
| false
|
CC1CCCC(C)CC1
|
C1=CCOCC=C1
| 124.183
| 38.311
| 1.9076
| 1
| 0
|
78,901
| 2.79963
| 2.0397
| 1.63288
| 1.3138
| 76.69
| -0.237
| 0.0725
| 0.3095
| 890.1935
| 0.16248
| -385.846479
| -385.839992
| -385.839048
| -385.876894
| 28.075
|
OC1C2C3C2C2C3CC12
|
OC1C2CC3C2C2C1C32
| false
|
CC1C2CC3C2C2C1C32
|
C1C2CC3C4C1C2C34
| 122.167
| 31.5638
| 0.489
| 1
| 1
|
113,143
| 2.10395
| 1.01794
| 0.75451
| 2.3961
| 85.5
| -0.2345
| 0.0441
| 0.2785
| 1,571.9378
| 0.168593
| -403.098592
| -403.087891
| -403.086947
| -403.135959
| 37.579
|
CC#CC1(C)NC1CO
|
CC#CC1(C)NC1CO
| true
|
CCCC1(C)CC1CC
|
C1CN1
| 125.171
| 35.8645
| -0.2675
| 2
| 2
|
126,643
| 6.15537
| 0.72646
| 0.66908
| 1.1803
| 73.53
| -0.2472
| -0.0161
| 0.2311
| 1,664.3608
| 0.134943
| -455.127176
| -455.118363
| -455.117419
| -455.162902
| 30.719
|
CCCN=C1OC=NO1
|
CCCN=c1ocno1
| false
|
CCCCC1CCCC1
|
N=c1ocno1
| 128.131
| 29.49
| 0.5783
| 4
| 0
|
72,328
| 2.55038
| 1.9478
| 1.58344
| 0.1939
| 87.26
| -0.232
| 0.0151
| 0.2471
| 965.0598
| 0.18462
| -349.885901
| -349.878712
| -349.877768
| -349.916725
| 31.226
|
CC12CC=CC11CC2C1
|
CC12CC=CC13CC2C3
| false
|
CC12CCCC13CC2C3
|
C1=CC23CC(C2)C3C1
| 120.195
| 37.021
| 2.3626
| 0
| 0
|
76,112
| 3.24704
| 1.28843
| 1.1113
| 2.9776
| 78.45
| -0.2349
| 0.0472
| 0.2821
| 1,141.6242
| 0.146203
| -401.871991
| -401.863131
| -401.862187
| -401.905184
| 33.999
|
CC12NC1C(C#C)C2O
|
C#CC1C(O)C2(C)NC12
| false
|
CCC1C(C)C2(C)CC12
|
C1CC2NC12
| 123.155
| 33.6585
| -0.6592
| 2
| 2
|
45,554
| 3.82711
| 1.37688
| 1.1555
| 3.1943
| 65.04
| -0.2557
| 0.052
| 0.3077
| 1,037.4719
| 0.126916
| -475.044091
| -475.037046
| -475.036102
| -475.0769
| 26.415
|
N=C1OC2COCC2O1
|
N=C1OC2COCC2O1
| true
|
CC1CC2CCCC2C1
|
N=C1OC2COCC2O1
| 129.115
| 28.2917
| -0.26463
| 4
| 1
|
52,117
| 3.40497
| 1.12891
| 0.94956
| 4.5187
| 72.34
| -0.2323
| 0.0229
| 0.2552
| 1,232.9633
| 0.147508
| -439.059751
| -439.051144
| -439.0502
| -439.094125
| 31.35
|
O=CNCC12CC1OC2
|
O=CNCC12COC1C2
| false
|
CCCCC12CCC1C2
|
C1OC2CC12
| 127.143
| 30.8567
| -0.4787
| 2
| 1
|
62,063
| 4.5111
| 0.78839
| 0.73195
| 3.2941
| 73.67
| -0.2607
| 0.0075
| 0.2683
| 1,535.5672
| 0.145592
| -439.058651
| -439.049026
| -439.048082
| -439.094587
| 34.063
|
OC(COC1CC1)C#N
|
N#CC(O)COC1CC1
| false
|
CCC(C)CCC1CC1
|
C1CC1
| 127.143
| 30.5938
| 0.04988
| 3
| 1
|
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