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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,547
| 6.0735
| 2.96579
| 2.56656
| 3.4963
| 49.42
| -0.2327
| -0.0076
| 0.2251
| 528.1068
| 0.078607
| -343.1903
| -343.185401
| -343.184457
| -343.218829
| 19.009
|
O=C1C2C3OC1C23
|
O=C1C2OC3C1C23
| false
|
CC1C2CC3C1C23
|
O=C1C2OC3C1C23
| 96.085
| 20.648
| -0.4175
| 2
| 0
|
21,285
| 6.99861
| 1.33355
| 1.13603
| 3.1055
| 63.8
| -0.227
| 0.0206
| 0.2477
| 1,032.6683
| 0.119843
| -396.010361
| -396.002437
| -396.001493
| -396.043517
| 27.362
|
COC1=NNC(C)=N1
|
COc1n[nH]c(C)n1
| false
|
CCC1CCC(C)C1
|
c1nc[nH]n1
| 113.12
| 27.6717
| 0.12172
| 3
| 1
|
105,946
| 4.22015
| 1.25994
| 1.20471
| 1.4885
| 78.38
| -0.2384
| 0.0686
| 0.3071
| 1,089.8097
| 0.160569
| -385.80943
| -385.802095
| -385.801151
| -385.841335
| 29.521
|
OCC12C3C1C1CC3C21
|
OCC12C3C4CC3C1C42
| false
|
CCC12C3C4CC3C1C42
|
C1C2C3C1C1C2C31
| 122.167
| 31.5858
| 0.4906
| 1
| 1
|
18,785
| 3.94007
| 2.34924
| 1.9398
| 3.462
| 60.56
| -0.2323
| -0.0317
| 0.2006
| 704.8496
| 0.108327
| -382.496435
| -382.490703
| -382.489759
| -382.52623
| 22.651
|
O=C1C2CC3OC1C23
|
O=C1C2CC3OC1C32
| false
|
CC1C2CC3CC1C32
|
O=C1C2CC3OC1C32
| 110.112
| 25.265
| -0.0274
| 2
| 0
|
123,470
| 5.11629
| 0.98094
| 0.86959
| 2.0195
| 74.99
| -0.2393
| 0.0226
| 0.262
| 1,307.2541
| 0.137778
| -417.99912
| -417.991338
| -417.990393
| -418.033129
| 28.328
|
C(C1CO1)N1C=CC=N1
|
c1cnn(CC2CO2)c1
| false
|
C1CCC(CC2CC2)C1
|
c1cnn(CC2CO2)c1
| 124.143
| 31.967
| 0.2819
| 3
| 0
|
28,303
| 5.36898
| 1.32645
| 1.06366
| 3.5045
| 69.87
| -0.1833
| 0.0312
| 0.2144
| 1,036.4899
| 0.104085
| -432.91364
| -432.906773
| -432.905829
| -432.94452
| 27.319
|
OC1=CN2C=CNC2=N1
|
Oc1cn2cc[nH]c2n1
| false
|
CC1CC2CCCC2C1
|
c1cn2cc[nH]c2n1
| 123.115
| 31.2075
| 0.368
| 3
| 2
|
126,894
| 4.39768
| 1.08054
| 0.92744
| 0.6594
| 75.04
| -0.2615
| -0.119
| 0.1425
| 1,240.1863
| 0.110919
| -450.065541
| -450.057198
| -450.056254
| -450.099738
| 29.44
|
CCN=C1ON=NC=N1
|
CCN=c1ncnno1
| false
|
CCCC1CCCCC1
|
N=c1ncnno1
| 126.119
| 28.197
| -0.6148
| 5
| 0
|
6,829
| 3.18864
| 1.70538
| 1.4738
| 4.0118
| 61.61
| -0.2467
| -0.0314
| 0.2153
| 901.7877
| 0.127241
| -420.857509
| -420.849005
| -420.848061
| -420.890734
| 30.118
|
CC1(O)COC1C=O
|
CC1(O)COC1C=O
| true
|
CCC1CCC1(C)C
|
C1COC1
| 116.116
| 26.4278
| -0.6649
| 3
| 1
|
93,675
| 2.06861
| 1.52757
| 1.21504
| 1.4659
| 87.18
| -0.2415
| 0.0681
| 0.3096
| 1,220.2962
| 0.228296
| -389.509786
| -389.499658
| -389.498714
| -389.544025
| 39.593
|
CC1OCC(C)(C)C1C
|
CC1OCC(C)(C)C1C
| true
|
CC1CCC(C)(C)C1C
|
C1CCOC1
| 128.215
| 38.359
| 2.0674
| 1
| 0
|
20,712
| 6.57329
| 1.64345
| 1.34836
| 3.0687
| 68.39
| -0.2426
| 0.0267
| 0.2693
| 900.1428
| 0.120931
| -358.839367
| -358.832389
| -358.831445
| -358.871333
| 24.801
|
CC1=NN2CCC2=N1
|
Cc1nc2n(n1)CC2
| false
|
CC1CC2CCC2C1
|
c1nc2n(n1)CC2
| 109.132
| 28.463
| 0.14262
| 3
| 0
|
130,770
| 3.36727
| 1.67035
| 1.13907
| 7.0446
| 63.06
| -0.2347
| 0.0252
| 0.2599
| 984.8581
| 0.104311
| -470.023256
| -470.016463
| -470.015519
| -470.054692
| 25.472
|
O=C1ON=C2NCCN12
|
O=c1onc2n1CCN2
| false
|
CC1CCC2CCCC12
|
O=c1onc2n1CCN2
| 127.103
| 29.2527
| -0.7382
| 5
| 1
|
118,905
| 3.31523
| 1.03109
| 0.98251
| 2.1877
| 75.85
| -0.2456
| 0.0269
| 0.2725
| 1,316.3759
| 0.169969
| -440.293144
| -440.283725
| -440.28278
| -440.327956
| 33.876
|
COCC1(C)CN=CO1
|
COCC1(C)CN=CO1
| true
|
CCCC1(C)CCCC1
|
C1=NCCO1
| 129.159
| 34.725
| 0.45
| 3
| 0
|
84,631
| 2.63511
| 1.77776
| 1.48358
| 0.1173
| 86.49
| -0.2226
| 0.0084
| 0.231
| 1,004.4635
| 0.185893
| -349.973899
| -349.966555
| -349.965611
| -350.005081
| 31.021
|
CC1C=CC2CC1C=C2
|
CC1C=CC2C=CC1C2
| false
|
CC1CCC2CCC1C2
|
C1=CC2C=CC(C1)C2
| 120.195
| 39.041
| 2.3846
| 0
| 0
|
98,033
| 6.30873
| 0.59653
| 0.56756
| 3.0337
| 76.26
| -0.276
| -0.0455
| 0.2305
| 1,898.2617
| 0.11017
| -457.72845
| -457.719054
| -457.718109
| -457.764836
| 31.114
|
COC(=O)C#CC1CO1
|
COC(=O)C#CC1CO1
| true
|
CCC(C)CCC1CC1
|
C1CO1
| 126.111
| 29.532
| -0.4384
| 3
| 0
|
19,721
| 3.45703
| 2.5353
| 2.48572
| 0.6558
| 66.03
| -0.2249
| 0.0956
| 0.3205
| 686.6387
| 0.146204
| -363.826033
| -363.82059
| -363.819645
| -363.855147
| 23.605
|
C1C2C3CC(CO3)N12
|
C1OC2CC1N1CC21
| false
|
C1CC2CC1C1CC21
|
C1OC2CC1N1CC21
| 111.144
| 28.639
| -0.1583
| 2
| 0
|
11,128
| 6.10596
| 0.94093
| 0.89494
| 3.1956
| 69.47
| -0.2454
| -0.0218
| 0.2236
| 1,277.6353
| 0.152567
| -384.931331
| -384.922736
| -384.921792
| -384.965227
| 30.522
|
OCC1CC(C1)C=O
|
O=CC1CC(CO)C1
| false
|
CCC1CC(CC)C1
|
C1CCC1
| 114.144
| 29.3638
| 0.2038
| 2
| 1
|
42,521
| 3.88466
| 1.05822
| 0.89595
| 1.9737
| 65.96
| -0.2975
| -0.0832
| 0.2143
| 1,195.0782
| 0.077063
| -431.664102
| -431.656098
| -431.655154
| -431.697586
| 27.718
|
O=C1C(NC1C#N)C#N
|
N#CC1NC(C#N)C1=O
| false
|
CCC1CC(CC)C1C
|
O=C1CNC1
| 121.099
| 26.9447
| -1.05694
| 4
| 1
|
978
| 3.80501
| 3.40231
| 1.80937
| 0.8686
| 52.74
| -0.1809
| 0.0344
| 0.2153
| 645.8036
| 0.090579
| -360.52561
| -360.519011
| -360.518067
| -360.555895
| 24.081
|
NC1=C(O)C=CO1
|
Nc1occc1O
| false
|
CC1CCCC1C
|
c1ccoc1
| 99.089
| 24.7852
| 0.5674
| 3
| 2
|
85,892
| 1.81938
| 1.70303
| 1.14929
| 1.9877
| 78.85
| -0.2467
| -0.0286
| 0.2181
| 1,186.4111
| 0.178679
| -424.232641
| -424.222496
| -424.221552
| -424.267935
| 37.085
|
CC1OC(C)(C)C1C=O
|
CC1OC(C)(C)C1C=O
| true
|
CCC1C(C)CC1(C)C
|
C1COC1
| 128.171
| 34.18
| 0.9988
| 2
| 0
|
109,866
| 2.18121
| 1.43984
| 1.0203
| 1.7145
| 85.54
| -0.241
| 0.0844
| 0.3254
| 1,294.9534
| 0.203708
| -388.270986
| -388.260964
| -388.260019
| -388.305496
| 37.714
|
CCC1C(C)C2OC12C
|
CCC1C(C)C2OC12C
| true
|
CCC1C(C)C2CC12C
|
C1CC2OC12
| 126.199
| 36.223
| 1.8198
| 1
| 0
|
65,906
| 2.9374
| 1.30361
| 1.11198
| 3.2162
| 70.04
| -0.2772
| -0.0922
| 0.1849
| 1,112.8132
| 0.122304
| -437.889885
| -437.880926
| -437.879982
| -437.924156
| 32.213
|
OC1(CCC1)C(=O)C#N
|
N#CC(=O)C1(O)CCC1
| false
|
CCC(C)C1(C)CCC1
|
C1CCC1
| 125.127
| 29.4208
| -0.00592
| 3
| 1
|
33,114
| 4.64496
| 0.79748
| 0.71349
| 2.939
| 71.57
| -0.2066
| 0.0288
| 0.2354
| 1,540.0233
| 0.136764
| -455.176715
| -455.16782
| -455.166876
| -455.211012
| 32.411
|
NC1=NC(CCO)=CO1
|
Nc1nc(CCO)co1
| false
|
CCCC1CCC(C)C1
|
c1cocn1
| 128.131
| 31.7052
| -0.2084
| 4
| 2
|
129,912
| 3.37876
| 1.61798
| 1.09627
| 3.3951
| 73.43
| -0.1758
| 0.0329
| 0.2087
| 1,025.3506
| 0.116594
| -413.003137
| -412.995632
| -412.994688
| -413.034639
| 29.119
|
NC1=CNC2=C1C=NN2
|
Nc1c[nH]c2[nH]ncc12
| false
|
CC1CCC2CCCC12
|
c1cc2cn[nH]c2[nH]1
| 122.131
| 34.8568
| 0.4732
| 2
| 3
|
128,200
| 2.52144
| 1.31949
| 0.88167
| 3.1707
| 84.77
| -0.1931
| 0.0463
| 0.2394
| 1,352.4054
| 0.171134
| -399.352736
| -399.342805
| -399.34186
| -399.387788
| 35.337
|
CNC1=CC(C)=NN1C
|
CNc1cc(C)nn1C
| false
|
CCC1CC(C)CC1C
|
c1cn[nH]c1
| 125.175
| 37.4917
| 0.77022
| 3
| 1
|
56,012
| 3.91806
| 0.99584
| 0.91436
| 2.59
| 74.25
| -0.2516
| 0.0135
| 0.2651
| 1,316.5235
| 0.148583
| -439.145799
| -439.13712
| -439.136175
| -439.180213
| 31.926
|
NC(=O)OC1CCC=C1
|
NC(=O)OC1C=CCC1
| false
|
CC(C)CC1CCCC1
|
C1=CCCC1
| 127.143
| 32.8304
| 0.8003
| 2
| 1
|
42,607
| 2.65422
| 2.16658
| 1.48293
| 5.8122
| 66.98
| -0.248
| -0.0254
| 0.2226
| 858.9988
| 0.10298
| -432.844362
| -432.837937
| -432.836993
| -432.875193
| 25.657
|
N=C1NC2C3C2C(=O)N13
|
N=C1NC2C3C(=O)N1C23
| false
|
CC1CC2C3C(C)C1C23
|
N=C1NC2C3C(=O)N1C23
| 123.115
| 28.7744
| -1.26643
| 2
| 2
|
45,600
| 2.71795
| 1.53133
| 1.20379
| 4.2162
| 73.91
| -0.2667
| 0.0142
| 0.2809
| 1,077.1231
| 0.162433
| -423.077592
| -423.070065
| -423.069121
| -423.110128
| 29.18
|
O=C1OC2CCCCC12
|
O=C1OC2CCCCC12
| true
|
CC1CC2CCCCC12
|
O=C1OC2CCCCC12
| 126.155
| 31.838
| 1.102
| 2
| 0
|
13,880
| 3.88415
| 1.41853
| 1.30836
| 1.5297
| 76.44
| -0.243
| 0.0162
| 0.2592
| 1,041.7139
| 0.177476
| -349.020635
| -349.012235
| -349.011291
| -349.053594
| 31.763
|
CC(O)C1CCC=C1
|
CC(O)C1C=CCC1
| false
|
CC(C)C1CCCC1
|
C1=CCCC1
| 112.172
| 33.5448
| 1.3334
| 1
| 1
|
72,577
| 2.27982
| 1.57037
| 1.41677
| 2.2428
| 75.44
| -0.2415
| -0.025
| 0.2165
| 1,052.2109
| 0.156601
| -423.024464
| -423.015392
| -423.014448
| -423.058059
| 33.861
|
CC12CC(=O)C1(C)CO2
|
CC12CC(=O)C1(C)CO2
| true
|
CC1CC2(C)CCC12C
|
O=C1CC2OCC12
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
35,470
| 3.93275
| 1.15171
| 0.96945
| 1.9186
| 83.34
| -0.2405
| 0.006
| 0.2466
| 1,213.9266
| 0.148932
| -364.759157
| -364.75129
| -364.750346
| -364.79153
| 31.137
|
C#CC1CC2NC2C=C1
|
C#CC1C=CC2NC2C1
| false
|
CCC1CCC2CC2C1
|
C1=CC2NC2CC1
| 119.167
| 36.7917
| 0.5361
| 1
| 1
|
20,523
| 5.09441
| 1.63806
| 1.24898
| 3.769
| 56.18
| -0.2676
| -0.0749
| 0.1927
| 888.4186
| 0.083389
| -414.671242
| -414.664332
| -414.663388
| -414.703196
| 23.767
|
CC(=O)C1=NOC=N1
|
CC(=O)c1ncon1
| false
|
CC(C)C1CCCC1
|
c1ncon1
| 112.088
| 24.3025
| 0.2722
| 4
| 0
|
54,119
| 3.25664
| 1.30567
| 1.09611
| 13.871
| 75.63
| -0.1777
| -0.0174
| 0.1603
| 1,123.164
| 0.147395
| -439.017693
| -439.009064
| -439.00812
| -439.051521
| 32.036
|
CC1(C2C[NH2+]C12)C([O-])=O
|
CC1(C(=O)[O-])C2C[NH2+]C21
| false
|
CC(C)C1(C)C2CCC21
|
C1[NH2+]C2CC12
| 127.143
| 27.1844
| -2.682
| 2
| 1
|
23,264
| 2.98606
| 1.53247
| 1.09478
| 1.7647
| 76.16
| -0.2174
| -0.0366
| 0.1808
| 1,070.549
| 0.125602
| -434.029525
| -434.021751
| -434.020807
| -434.061411
| 30.858
|
NC1=NC2CC2C1=NO
|
NC1=NC2CC2C1=NO
| true
|
CCC1C(C)CC2CC21
|
N=C1C=NC2CC12
| 125.131
| 32.7389
| -0.4241
| 4
| 2
|
28,230
| 4.73595
| 1.23749
| 0.99696
| 1.617
| 73.44
| -0.1682
| 0.0384
| 0.2065
| 1,142.853
| 0.12642
| -437.894214
| -437.886607
| -437.885663
| -437.926307
| 28.883
|
NC1=CC2=C(CCO2)O1
|
Nc1cc2c(o1)CCO2
| false
|
CC1CC2CCCC2C1
|
c1cc2c(o1)CCO2
| 125.127
| 32.3194
| 0.7967
| 3
| 1
|
42,877
| 3.22945
| 1.46955
| 1.46651
| 4.7276
| 58.52
| -0.2678
| -0.0669
| 0.2009
| 913.1353
| 0.089523
| -493.722578
| -493.715918
| -493.714974
| -493.75391
| 25.221
|
O=C1C2CC1OC(=O)O2
|
O=C1OC2CC(O1)C2=O
| false
|
CC1CC2CC(C1)C2C
|
O=C1OC2CC(O1)C2=O
| 128.083
| 24.766
| -0.1368
| 4
| 0
|
129,602
| 2.53035
| 1.66576
| 1.00541
| 6.7733
| 68.35
| -0.2209
| -0.0374
| 0.1835
| 1,080.0875
| 0.102496
| -470.045273
| -470.037325
| -470.036381
| -470.077518
| 29.718
|
NC1=C(C=O)C(O)=NN1
|
Nc1[nH]nc(O)c1C=O
| false
|
CCC1C(C)CCC1C
|
c1cn[nH]c1
| 127.103
| 30.0524
| -0.49
| 4
| 3
|
67,886
| 2.8565
| 2.01263
| 1.36506
| 2.0216
| 72.1
| -0.2359
| 0.0056
| 0.2415
| 926.415
| 0.137335
| -421.770661
| -421.764091
| -421.763147
| -421.801134
| 28.037
|
OC12C=CCC3C1OC23
|
OC12C=CCC3C1OC32
| false
|
CC12CCCC3C1CC32
|
C1=CC2C3OC2C3C1
| 124.139
| 30.8578
| 0.0746
| 2
| 1
|
83,044
| 2.05017
| 1.74141
| 1.3167
| 0.2612
| 90.36
| -0.2322
| 0.0313
| 0.2635
| 1,130.5187
| 0.207436
| -351.164026
| -351.155204
| -351.154259
| -351.196905
| 35.048
|
CC1C2CC=CC(C)C12
|
CC1C=CCC2C(C)C12
| false
|
CC1CCCC2C(C)C12
|
C1=CCC2CC2C1
| 122.211
| 39.065
| 2.4645
| 0
| 0
|
37,732
| 3.30939
| 1.8895
| 1.4656
| 1.5505
| 82.17
| -0.2223
| 0.0851
| 0.3074
| 943.6274
| 0.174457
| -365.93476
| -365.928237
| -365.927293
| -365.965193
| 28.081
|
C1C2C3C4CCCC13N24
|
C1CC2C3C4CC3(C1)N24
| false
|
C1CC2C3C4CC3(C1)C24
|
C1CC2C3C4CC3(C1)N24
| 121.183
| 34.104
| 0.9954
| 1
| 0
|
48,826
| 2.65187
| 1.60702
| 1.14205
| 2.2674
| 66.71
| -0.254
| -0.04
| 0.214
| 1,031.2991
| 0.111441
| -457.773974
| -457.766191
| -457.765247
| -457.806588
| 28.527
|
O=CC12CC1OCC2=O
|
O=CC12CC1OCC2=O
| true
|
CCC12CC1CCC2C
|
O=C1COC2CC12
| 126.111
| 27.861
| -0.4567
| 3
| 0
|
130,137
| 3.22242
| 1.47645
| 1.01622
| 6.143
| 69.56
| -0.2236
| -0.0521
| 0.1715
| 1,077.5758
| 0.104161
| -466.234212
| -466.226634
| -466.22569
| -466.266111
| 29.332
|
NC1=NNC(=O)N=C1N
|
Nc1n[nH]c(=O)nc1N
| false
|
CC1CCC(C)C(C)C1
|
O=c1nccn[nH]1
| 127.107
| 31.4775
| -1.6707
| 5
| 3
|
14,338
| 4.45986
| 1.64877
| 1.41519
| 2.2169
| 73.08
| -0.2343
| 0.017
| 0.2513
| 932.4385
| 0.155139
| -347.804495
| -347.797357
| -347.796412
| -347.835864
| 27.399
|
CC1=CC2OCC2C1
|
CC1=CC2OCC2C1
| true
|
CC1CC2CCC2C1
|
C1=CC2OCC2C1
| 110.156
| 31.604
| 1.3514
| 1
| 0
|
132,889
| 3.06089
| 1.33976
| 0.93188
| 3.601
| 61.72
| -0.2211
| -0.0508
| 0.1703
| 1,088.9067
| 0.077335
| -521.928256
| -521.921362
| -521.920418
| -521.95977
| 26.247
|
FC1=CNC(=O)C(F)=C1
|
O=c1[nH]cc(F)cc1F
| false
|
CC1CCC(C)C(C)C1
|
O=c1cccc[nH]1
| 131.081
| 26.9787
| 0.6531
| 1
| 1
|
87,892
| 4.11125
| 0.99512
| 0.89625
| 1.7756
| 85.48
| -0.2323
| 0.0304
| 0.2626
| 1,392.2932
| 0.181223
| -387.101951
| -387.09276
| -387.091816
| -387.135981
| 34.829
|
CC1OC11CC=C(C)C1
|
CC1=CCC2(C1)OC2C
| false
|
CC1CCC2(C1)CC2C
|
C1=CCC2(C1)CO2
| 124.183
| 36.269
| 1.884
| 1
| 0
|
108,829
| 2.87644
| 1.19932
| 0.94963
| 1.8887
| 80.84
| -0.2294
| 0.017
| 0.2465
| 1,287.4044
| 0.171675
| -403.126571
| -403.117842
| -403.116898
| -403.159942
| 33.448
|
CC1C=C(CO)C2NC12
|
CC1C=C(CO)C2NC12
| true
|
CCC1CC(C)C2CC12
|
C1=CC2NC2C1
| 125.171
| 35.0445
| -0.1048
| 2
| 2
|
99,366
| 5.90726
| 0.61838
| 0.58596
| 4.4601
| 70.67
| -0.2713
| 0.0001
| 0.2714
| 1,806.6376
| 0.134906
| -455.187548
| -455.177575
| -455.176631
| -455.224063
| 33.99
|
OCC(=O)NCCC#N
|
N#CCCNC(=O)CO
| false
|
CCCCCC(C)CC
| 128.131
| 30.3255
| -0.99142
| 3
| 2
|
|
126,696
| 3.19903
| 1.23891
| 0.96695
| 4.0924
| 71.51
| -0.2331
| -0.0549
| 0.1782
| 1,214.5569
| 0.134977
| -451.268442
| -451.259461
| -451.258517
| -451.303053
| 31.215
|
CCN(C)C1=NON=N1
|
CCN(C)c1nnon1
| false
|
CCC(C)C1CCCC1
|
c1nnon1
| 128.135
| 31.037
| -0.0793
| 5
| 0
|
35,930
| 2.3785
| 1.51006
| 1.27948
| 2.1543
| 78.07
| -0.242
| 0.0126
| 0.2546
| 1,075.5134
| 0.148095
| -401.915953
| -401.907573
| -401.906629
| -401.949221
| 31.663
|
C#CC1CCCN=CO1
|
C#CC1CCCN=CO1
| true
|
CCC1CCCCCC1
|
C1=NCCCCO1
| 123.155
| 36.299
| 0.8269
| 2
| 0
|
38,873
| 2.6465
| 2.07993
| 1.88874
| 1.4409
| 79.09
| -0.2342
| 0.0877
| 0.3219
| 879.3118
| 0.189163
| -387.100445
| -387.094548
| -387.093604
| -387.130194
| 27.14
|
C1C2CC3OCC2CC13
|
C1OC2CC3CC2CC13
| false
|
C1CC2CC3CC2CC13
|
C1OC2CC3CC2CC13
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
91,037
| 2.15467
| 1.81105
| 1.53135
| 1.6373
| 77.84
| -0.223
| 0.0683
| 0.2912
| 1,007.7851
| 0.170853
| -403.076803
| -403.068568
| -403.067623
| -403.108894
| 33.21
|
CC1CC2C3NC3C12O
|
CC1CC2C3NC3C12O
| true
|
CC1CC2C3CC3C12C
|
C1CC2C1C1NC21
| 125.171
| 32.9325
| -0.2725
| 2
| 2
|
76,783
| 2.40875
| 1.57693
| 1.13258
| 1.2177
| 70.04
| -0.2485
| -0.039
| 0.2095
| 1,088.6194
| 0.134116
| -458.945422
| -458.936528
| -458.935583
| -458.979567
| 32.667
|
OC1C(O)C2(CC2)C1=O
|
O=C1C(O)C(O)C12CC2
| false
|
CC1C(C)C2(CC2)C1C
|
O=C1CCC12CC2
| 128.127
| 28.6876
| -0.9289
| 3
| 2
|
89,201
| 2.53652
| 1.57335
| 1.22214
| 3.377
| 76.96
| -0.2331
| 0.0264
| 0.2595
| 1,098.7601
| 0.158893
| -419.185045
| -419.176371
| -419.175426
| -419.218039
| 33.142
|
CC1NC2(C)C1OC2=N
|
CC1NC2(C)C(=N)OC12
| false
|
CC1CC2(C)C(C)CC12
|
N=C1OC2CNC12
| 126.159
| 33.6024
| 0.11287
| 3
| 2
|
29,274
| 5.68265
| 0.93218
| 0.84968
| 2.2031
| 78.04
| -0.2168
| 0.0057
| 0.2225
| 1,365.5006
| 0.135805
| -421.835479
| -421.827255
| -421.826311
| -421.868887
| 30.1
|
CC1=COC(=C1)C1CO1
|
Cc1coc(C2CO2)c1
| false
|
CC1CCC(C2CC2)C1
|
c1coc(C2CO2)c1
| 124.139
| 32.138
| 1.65932
| 2
| 0
|
51,306
| 3.18334
| 1.25992
| 0.90777
| 2.2775
| 71.16
| -0.2384
| -0.0328
| 0.2056
| 1,196.9791
| 0.114358
| -454.026675
| -454.018745
| -454.017801
| -454.059613
| 28.845
|
O=CNC1=CCNC1=O
|
O=CNC1=CCNC1=O
| true
|
CCCC1CCCC1C
|
O=C1C=CCN1
| 126.115
| 30.2924
| -1.2539
| 2
| 2
|
88,909
| 6.00978
| 0.55178
| 0.52962
| 5.0817
| 81.06
| -0.2602
| -0.0547
| 0.2056
| 1,994.2355
| 0.133227
| -421.78181
| -421.772007
| -421.771063
| -421.819038
| 33.577
|
OC1CC1CC#CC=O
|
O=CC#CCC1CC1O
| false
|
CCCCCC1CC1C
|
C1CC1
| 124.139
| 32.5708
| -0.0404
| 2
| 1
|
129,449
| 4.51972
| 1.04497
| 0.85015
| 4.7068
| 70.12
| -0.2182
| -0.0069
| 0.2113
| 1,274.6591
| 0.114614
| -450.183136
| -450.174399
| -450.173454
| -450.216899
| 31.567
|
NC(=O)C1=NNC(N)=C1
|
NC(=O)c1cc(N)[nH]n1
| false
|
CC1CCC(C(C)C)C1
|
c1cn[nH]c1
| 126.119
| 31.518
| -0.9092
| 3
| 3
|
1,626
| 4.17995
| 1.883
| 1.39482
| 2.2998
| 61.24
| -0.2706
| -0.0384
| 0.2321
| 879.1915
| 0.145817
| -346.869712
| -346.861372
| -346.860428
| -346.902289
| 29.878
|
CC(C)C(O)C=O
|
CC(C)C(O)C=O
| true
|
CCC(C)C(C)C
| 102.133
| 26.9088
| 0.2022
| 2
| 1
|
|
55,456
| 3.30787
| 1.16396
| 0.91617
| 1.5683
| 71.95
| -0.2473
| -0.0175
| 0.2298
| 1,268.7634
| 0.158792
| -460.18513
| -460.176364
| -460.17542
| -460.219962
| 32.163
|
CC(=O)C1CCOCO1
|
CC(=O)C1CCOCO1
| true
|
CC(C)C1CCCCC1
|
C1COCOC1
| 130.143
| 30.99
| 0.3384
| 3
| 0
|
22,888
| 2.21343
| 1.60855
| 0.97041
| 1.4821
| 79.74
| -0.224
| -0.0294
| 0.1946
| 1,197.1031
| 0.146727
| -439.063224
| -439.054119
| -439.053175
| -439.097375
| 33.906
|
CC1=CCC(O)C1=NO
|
CC1=CCC(O)C1=NO
| true
|
CCC1C(C)CCC1C
|
N=C1C=CCC1
| 127.143
| 33.6023
| 0.5275
| 3
| 2
|
128,546
| 3.04323
| 1.28796
| 0.91546
| 2.723
| 67.17
| -0.2124
| -0.0246
| 0.1878
| 1,230.803
| 0.11024
| -491.029902
| -491.020921
| -491.019977
| -491.064832
| 30.449
|
COC1=C(OC)N=NO1
|
COc1nnoc1OC
| false
|
CCC1CCCC1CC
|
c1conn1
| 130.103
| 27.402
| 0.0868
| 5
| 0
|
65,642
| 2.91239
| 1.37765
| 1.27523
| 2.1513
| 72.53
| -0.2349
| -0.0337
| 0.2012
| 1,064.187
| 0.14629
| -439.041478
| -439.033026
| -439.032082
| -439.074794
| 31.453
|
CC1(NC2COC12)C=O
|
CC1(C=O)NC2COC21
| false
|
CCC1(C)CC2CCC21
|
C1OC2CNC12
| 127.143
| 31.1327
| -0.6854
| 3
| 1
|
12,918
| 3.00019
| 1.68279
| 1.37449
| 2.283
| 71.08
| -0.228
| 0.0628
| 0.2908
| 986.9694
| 0.1654
| -365.011525
| -365.003223
| -365.002279
| -365.04414
| 31.214
|
CC12CCN1C2CO
|
CC12CCN1C2CO
| true
|
CCC1C2CCC12C
|
C1CN2CC12
| 113.16
| 30.6018
| -0.1747
| 2
| 1
|
25,161
| 3.17839
| 1.24846
| 0.97547
| 4.5482
| 67.62
| -0.2124
| 0.0127
| 0.2251
| 1,144.9662
| 0.102437
| -432.929823
| -432.921914
| -432.92097
| -432.963249
| 28.467
|
O=C1NC=CN1CC#N
|
N#CCn1cc[nH]c1=O
| false
|
CCCC1CCCC1C
|
O=c1[nH]cc[nH]1
| 123.115
| 30.6657
| -0.30002
| 3
| 1
|
50,518
| 2.12418
| 1.75272
| 1.1585
| 2.2009
| 75.76
| -0.2383
| -0.0258
| 0.2125
| 1,105.1669
| 0.158406
| -423.007346
| -422.9988
| -422.997856
| -423.041363
| 31.369
|
O=CC1CCC11CCO1
|
O=CC1CCC12CCO2
| false
|
CCC1CCC12CCC2
|
C1CC2(C1)CCO2
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
98,584
| 2.94196
| 1.01249
| 0.97141
| 3.0807
| 74.19
| -0.2515
| -0.0362
| 0.2153
| 1,318.5345
| 0.157117
| -460.166192
| -460.156631
| -460.155687
| -460.200765
| 35.206
|
CC1C(O)C1C(=O)CO
|
CC1C(O)C1C(=O)CO
| true
|
CCC(C)C1C(C)C1C
|
C1CC1
| 130.143
| 30.7536
| -0.8254
| 3
| 2
|
86,333
| 2.27329
| 1.63165
| 1.18411
| 4.923
| 67.59
| -0.2564
| 0.0167
| 0.2731
| 1,072.502
| 0.14869
| -476.243243
| -476.234831
| -476.233887
| -476.276548
| 32.159
|
[NH3+]C1CC(O)C1C([O-])=O
|
[NH3+]C1CC(O)C1C(=O)[O-]
| false
|
CC(C)C1C(C)CC1C
|
C1CCC1
| 131.131
| 25.7969
| -3.2724
| 3
| 2
|
35,364
| 3.87362
| 1.4054
| 1.255
| 2.1176
| 76.37
| -0.2309
| 0.0527
| 0.2836
| 1,016.829
| 0.136782
| -384.617577
| -384.610492
| -384.609547
| -384.649012
| 28.726
|
C#CC1CC2C3OC1C23
|
C#CC1CC2C3OC1C23
| true
|
CCC1CC2C3CC1C23
|
C1CC2C3OC1C23
| 120.151
| 32.581
| 0.6529
| 1
| 0
|
2,539
| 3.02762
| 2.44384
| 1.58808
| 4.1035
| 54.35
| -0.2851
| 0.0123
| 0.2974
| 789.0501
| 0.112033
| -361.704536
| -361.696577
| -361.695633
| -361.736878
| 26.979
|
COC(CO)C#N
|
COC(C#N)CO
| false
|
CCC(CC)CC
| 101.105
| 23.4958
| -0.48272
| 3
| 1
|
|
98,066
| 3.04582
| 1.09457
| 0.96676
| 2.2587
| 60.18
| -0.2525
| -0.0835
| 0.1689
| 1,237.4088
| 0.098131
| -511.020856
| -511.011046
| -511.010102
| -511.057119
| 32.424
|
COC(=O)C(=O)C(N)=O
|
COC(=O)C(=O)C(N)=O
| true
|
CCC(C)C(C)C(C)C
| 131.087
| 26.2174
| -1.7862
| 4
| 1
|
|
104,485
| 2.68907
| 1.61032
| 1.18292
| 2.5806
| 69.11
| -0.2311
| -0.0347
| 0.1964
| 1,048.5165
| 0.133421
| -458.877947
| -458.869533
| -458.868589
| -458.911174
| 30.973
|
COC1(C=O)C2CC1O2
|
COC1(C=O)C2CC1O2
| true
|
CCC1(CC)C2CC1C2
|
C1C2CC1O2
| 128.127
| 29.082
| -0.2584
| 3
| 0
|
53,584
| 3.45615
| 0.83705
| 0.78267
| 1.5784
| 91.78
| -0.2196
| 0.0478
| 0.2674
| 1,602.918
| 0.190869
| -367.164472
| -367.153445
| -367.152501
| -367.201859
| 39.229
|
CC#CCN1CC1(C)C
|
CC#CCN1CC1(C)C
| true
|
CCCCC1CC1(C)C
|
C1CN1
| 123.199
| 39.102
| 1.1039
| 1
| 0
|
86,049
| 3.08579
| 1.05179
| 0.97721
| 3.5554
| 80.66
| -0.2171
| 0.0282
| 0.2453
| 1,325.9988
| 0.181354
| -420.41019
| -420.400402
| -420.399458
| -420.44489
| 36.03
|
CN1CC(C)(C1)NC=O
|
CN1CC(C)(NC=O)C1
| false
|
CCCC1(C)CC(C)C1
|
C1CNC1
| 128.175
| 35.1017
| -0.5635
| 2
| 1
|
107,260
| 2.45641
| 1.80023
| 1.26213
| 4.1006
| 71.18
| -0.225
| 0.0526
| 0.2776
| 1,019.2542
| 0.14678
| -438.981404
| -438.973283
| -438.972339
| -439.013611
| 32.424
|
OCC12CN1C1CC21O
|
OCC12CN1C1CC12O
| false
|
CCC12CC1C1CC12C
|
C1C2C1N1CC21
| 127.143
| 29.8776
| -1.4499
| 3
| 2
|
84,639
| 2.42227
| 1.8327
| 1.26678
| 2.0948
| 73.68
| -0.2313
| -0.036
| 0.1953
| 1,010.9788
| 0.136776
| -418.003308
| -417.995458
| -417.994514
| -418.036213
| 29.638
|
CC1N=CN2CC2C1=O
|
CC1N=CN2CC2C1=O
| true
|
CC1CCC2CC2C1C
|
O=C1CN=CN2CC12
| 124.143
| 33.455
| -0.3299
| 3
| 0
|
2,545
| 3.09652
| 2.08544
| 1.4242
| 3.7788
| 65.74
| -0.2384
| 0.0333
| 0.2717
| 911.9146
| 0.159134
| -327.010419
| -327.001811
| -327.000866
| -327.044137
| 29.767
|
CCN(CC)C=O
|
CCN(C=O)CC
| false
|
CCC(CC)CC
| 101.149
| 28.985
| 0.4846
| 1
| 0
|
|
28,934
| 3.02047
| 1.47986
| 1.0502
| 3.2756
| 73.73
| -0.1977
| 0.0419
| 0.2396
| 1,115.2039
| 0.137461
| -418.019013
| -418.011014
| -418.01007
| -418.052019
| 30.163
|
OC1=CN=CN1C1CC1
|
Oc1cncn1C1CC1
| false
|
CC1CCCC1C1CC1
|
c1cn(C2CC2)cn1
| 124.143
| 32.1628
| 0.9236
| 3
| 1
|
14,829
| 2.50376
| 2.23275
| 1.20708
| 3.6015
| 71.04
| -0.2478
| -0.0227
| 0.2252
| 974.1869
| 0.130314
| -379.935882
| -379.927813
| -379.926868
| -379.968747
| 28.321
|
CN=C1CCN1C=O
|
CN=C1CCN1C=O
| true
|
CCC1CCC1CC
|
N=C1CCN1
| 112.132
| 30.746
| -0.1232
| 2
| 0
|
57,287
| 3.46015
| 0.69195
| 0.68655
| 0.2415
| 97.44
| -0.2259
| 0.057
| 0.2828
| 1,841.3947
| 0.203281
| -351.129697
| -351.118847
| -351.117903
| -351.167774
| 39.892
|
CC(C)(C)C#CC1CC1
|
CC(C)(C)C#CC1CC1
| true
|
CC(C)(C)CCC1CC1
|
C1CC1
| 122.211
| 39.955
| 2.4459
| 0
| 0
|
100,596
| 3.32309
| 0.84358
| 0.73658
| 5.077
| 77.96
| -0.2437
| -0.0171
| 0.2266
| 1,579.674
| 0.167794
| -440.32368
| -440.312805
| -440.311861
| -440.361594
| 36.708
|
CCN(C)C(=O)CC=O
|
CCN(C)C(=O)CC=O
| true
|
CCCC(C)C(C)CC
| 129.159
| 33.992
| 0.0537
| 2
| 0
|
|
106,369
| 2.73676
| 1.39813
| 1.15332
| 2.3981
| 78.21
| -0.2449
| 0.0832
| 0.3281
| 1,157.0267
| 0.183248
| -424.210318
| -424.201883
| -424.200939
| -424.243054
| 33.551
|
CC1OC2(CO)CC1C2
|
CC1OC2(CO)CC1C2
| true
|
CCC12CC(C)C(C1)C2
|
C1OC2CC1C2
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
44,942
| 2.64562
| 1.77402
| 1.59618
| 2.0015
| 71.25
| -0.2643
| 0.0223
| 0.2866
| 928.2038
| 0.151902
| -439.118739
| -439.112007
| -439.111063
| -439.14967
| 27.639
|
N=C1OC2CC1CCO2
|
N=C1OC2CC1CCO2
| true
|
CC1CC2CCCC1C2
|
N=C1OC2CC1CCO2
| 127.143
| 31.2757
| 0.74657
| 3
| 1
|
34,552
| 4.39382
| 1.30517
| 1.19787
| 4.5243
| 72.92
| -0.2546
| -0.0582
| 0.1964
| 1,001.4879
| 0.102535
| -399.515678
| -399.509306
| -399.508362
| -399.546509
| 25.403
|
N#CC1=CC2OC3C2C13
|
N#CC1=CC2OC3C1C23
| false
|
CCC1CC2CC3C1C23
|
C1=CC2C3OC1C23
| 119.123
| 29.337
| 0.46338
| 2
| 0
|
64,508
| 3.53113
| 1.21378
| 1.09253
| 2.6986
| 74.84
| -0.2394
| 0.0718
| 0.3113
| 1,158.7611
| 0.158238
| -422.949699
| -422.94132
| -422.940376
| -422.983294
| 31.671
|
CC1(C2CO2)C2COC12
|
CC1(C2CO2)C2COC21
| false
|
CC1(C2CC2)C2CCC21
|
C1OC1C1C2COC21
| 126.155
| 31.077
| 0.4201
| 2
| 0
|
17,146
| 4.25572
| 2.00874
| 1.63524
| 1.9701
| 68.46
| -0.2371
| 0.0112
| 0.2483
| 787.0932
| 0.106238
| -345.27049
| -345.264196
| -345.263252
| -345.300706
| 25.12
|
C#CC12OC3C1CC23
|
C#CC12OC3C1CC32
| false
|
CCC12CC3C1CC32
|
C1C2C3OC2C13
| 106.124
| 28.034
| 0.4069
| 1
| 0
|
30,558
| 6.21893
| 0.79828
| 0.7302
| 2.4496
| 77.47
| -0.2167
| 0.0072
| 0.2239
| 1,531.9457
| 0.123544
| -437.900142
| -437.891739
| -437.890794
| -437.934367
| 29.943
|
CN=COC1=CC=CO1
|
CN=COc1ccco1
| false
|
CCCCC1CCCC1
|
c1ccoc1
| 125.127
| 33.752
| 1.3165
| 3
| 0
|
70,828
| 2.28056
| 1.71606
| 1.50959
| 2.4865
| 75.84
| -0.2215
| 0.0685
| 0.29
| 1,018.5105
| 0.156336
| -422.952856
| -422.943975
| -422.94303
| -422.985586
| 34.367
|
CC12OC3(C)C1CC23O
|
CC12OC3(C)C1CC23O
| true
|
CC12CC3(C)C1CC23C
|
C1C2C3OC2C13
| 126.155
| 30.9518
| 0.2986
| 2
| 1
|
55,441
| 3.39357
| 1.10413
| 0.96113
| 2.4636
| 77.98
| -0.2354
| -0.0205
| 0.2149
| 1,276.0435
| 0.158756
| -423.047671
| -423.038822
| -423.037878
| -423.082029
| 32.435
|
CC(=O)C1COCC=C1
|
CC(=O)C1C=CCOC1
| false
|
CC(C)C1CCCCC1
|
C1=CCOCC1
| 126.155
| 34.13
| 0.778
| 2
| 0
|
99,440
| 3.26291
| 0.75737
| 0.62975
| 5.4917
| 82.89
| -0.2889
| -0.0573
| 0.2315
| 1,672.6615
| 0.097784
| -399.472234
| -399.462669
| -399.461724
| -399.507509
| 32.755
|
COC(C#C)C#CC#N
|
C#CC(C#CC#N)OC
| false
|
CCCCC(CC)CC
| 119.123
| 33.019
| 0.16158
| 2
| 0
|
|
37,479
| 2.75103
| 1.6556
| 1.3595
| 1.6813
| 80.4
| -0.2478
| 0.0836
| 0.3315
| 1,034.9831
| 0.185731
| -387.068452
| -387.061122
| -387.060178
| -387.100115
| 30.093
|
C1CCC2C3OC3C2C1
|
C1CCC2C(C1)C1OC21
| false
|
C1CCC2C(C1)C1CC21
|
C1CCC2C(C1)C1OC21
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
54,756
| 2.70648
| 1.33403
| 1.12796
| 2.0996
| 76.33
| -0.2333
| -0.0244
| 0.2089
| 1,163.5909
| 0.156471
| -422.982732
| -422.973689
| -422.972745
| -423.017006
| 33.591
|
CC(=O)C1C2CC1(C)O2
|
CC(=O)C1C2CC1(C)O2
| true
|
CC(C)C1C2CC1(C)C2
|
C1C2CC1O2
| 126.155
| 32.066
| 0.7528
| 2
| 0
|
86,761
| 3.00431
| 1.21799
| 1.0054
| 5.5174
| 70.91
| -0.2479
| 0.0078
| 0.2557
| 1,170.2421
| 0.125787
| -434.096706
| -434.088273
| -434.087329
| -434.129879
| 31.602
|
NC1=NC(CC1O)C#N
|
N#CC1CC(O)C(N)=N1
| false
|
CCC1CC(C)C(C)C1
|
C1=NCCC1
| 125.131
| 31.6472
| -0.99962
| 4
| 2
|
121,744
| 5.20179
| 0.58672
| 0.56922
| 1.9079
| 80.47
| -0.2231
| 0.0173
| 0.2405
| 2,067.3153
| 0.192335
| -441.515099
| -441.503957
| -441.503013
| -441.553125
| 38.137
|
CCCOC(=O)CNC
|
CCCOC(=O)CNC
| true
|
CCCCC(C)CCC
| 131.175
| 35.1767
| 0.159
| 3
| 1
|
|
59,750
| 2.55256
| 1.381
| 1.09822
| 2.7189
| 68.69
| -0.2681
| 0.014
| 0.2821
| 1,144.1763
| 0.147314
| -476.233926
| -476.225003
| -476.224059
| -476.26801
| 32.53
|
CC(O)C1OCOC1=N
|
CC(O)C1OCOC1=N
| true
|
CC(C)C1CCCC1C
|
N=C1COCO1
| 131.131
| 30.2325
| -0.28263
| 4
| 2
|
8,558
| 2.84354
| 2.78692
| 1.74437
| 0.8336
| 63.91
| -0.215
| 0.067
| 0.282
| 777.2126
| 0.129496
| -383.671457
| -383.664404
| -383.66346
| -383.702143
| 27.87
|
CC12OC3CC1(O)C23
|
CC12OC3CC1(O)C32
| false
|
CC12CC3CC1(C)C32
|
C1C2OC3C1C23
| 112.128
| 26.3348
| -0.0915
| 2
| 1
|
125,745
| 3.42482
| 1.28781
| 0.94224
| 5.6622
| 74.21
| -0.2383
| -0.0534
| 0.1849
| 1,164.4671
| 0.101107
| -432.877867
| -432.86951
| -432.868566
| -432.910861
| 30.18
|
CC1=NOC(C#N)=C1N
|
Cc1noc(C#N)c1N
| false
|
CCC1CCC(C)C1C
|
c1cnoc1
| 123.115
| 30.3674
| 0.4369
| 4
| 1
|
108,021
| 3.77904
| 1.36964
| 1.25906
| 0.0668
| 84.2
| -0.2152
| 0.0892
| 0.3045
| 1,096.3299
| 0.184164
| -349.91834
| -349.910811
| -349.909867
| -349.950191
| 31.111
|
CCC12CC3C4C3C1C24
|
CCC12CC3C4C3C1C42
| false
|
CCC12CC3C4C3C1C42
|
C1C2C3C2C2C1C32
| 120.195
| 34.791
| 1.9083
| 0
| 0
|
88,086
| 3.21633
| 1.29059
| 1.20119
| 1.6052
| 82.86
| -0.2197
| 0.0784
| 0.2981
| 1,150.1888
| 0.184471
| -383.225769
| -383.217651
| -383.216707
| -383.25811
| 32.443
|
CN1CC11CCC2NC12
|
CN1CC12CCC1NC12
| false
|
CC1CC12CCC1CC12
|
C1CC2(CN2)C2NC12
| 124.187
| 35.3067
| -0.1952
| 2
| 1
|
27,810
| 2.09173
| 1.94116
| 1.01308
| 2.9463
| 63.93
| -0.2828
| -0.0666
| 0.2162
| 1,079.8973
| 0.08876
| -489.967253
| -489.959489
| -489.958545
| -490.000084
| 27.82
|
CC1=NC(=O)OC(O)=N1
|
Cc1nc(O)oc(=O)n1
| false
|
CC1CC(C)CC(C)C1
|
O=c1ncnco1
| 128.087
| 26.9698
| -0.55618
| 5
| 1
|
87,603
| 3.35916
| 1.3372
| 1.22871
| 2.8632
| 74.21
| -0.2336
| 0.0024
| 0.236
| 1,057.1288
| 0.13585
| -421.786117
| -421.778576
| -421.777632
| -421.817962
| 29.939
|
OC1CC11C=CC2OC12
|
OC1CC12C=CC1OC12
| false
|
CC1CC12CCC1CC12
|
C1=CC2(CC2)C2OC12
| 124.139
| 30.8578
| 0.0746
| 2
| 1
|
19,151
| 3.16094
| 1.57118
| 1.26326
| 2.9037
| 74.68
| -0.2361
| 0.0683
| 0.3044
| 1,047.5082
| 0.178078
| -345.127113
| -345.118794
| -345.11785
| -345.159844
| 31.681
|
CCC1(CN1)C1CN1
|
CCC1(C2CN2)CN1
| false
|
CCC1(C2CC2)CC1
|
C1NC1C1CN1
| 112.176
| 32.8154
| -0.2898
| 2
| 2
|
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