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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
115,426
| 3.14939
| 1.08603
| 0.87478
| 0.7162
| 78.42
| -0.2599
| 0.0355
| 0.2954
| 1,347.2355
| 0.158208
| -422.99453
| -422.985322
| -422.984378
| -423.029117
| 33.62
|
COC1CCC(O1)C#C
|
C#CC1CCC(OC)O1
| false
|
CCC1CCC(CC)C1
|
C1CCOC1
| 126.155
| 33.737
| 0.7711
| 2
| 0
|
21,327
| 6.06491
| 1.39659
| 1.14362
| 3.477
| 63.23
| -0.2523
| 0.0087
| 0.261
| 957.3764
| 0.098078
| -357.677877
| -357.671008
| -357.670064
| -357.711234
| 24.187
|
N#CCC1=CC=NN1
|
N#CCc1ccn[nH]1
| false
|
CCCC1CCCC1
|
c1cn[nH]c1
| 107.116
| 27.9047
| 0.47578
| 2
| 1
|
84,261
| 2.96714
| 1.56173
| 1.10291
| 3.3097
| 75.51
| -0.24
| -0.0116
| 0.2284
| 1,093.8702
| 0.137145
| -418.033062
| -418.025084
| -418.02414
| -418.066036
| 29.382
|
CC1N=C2CCN2C1=O
|
CC1N=C2CCN2C1=O
| true
|
CC1CC2CCC2C1C
|
O=C1CN=C2CCN12
| 124.143
| 33.227
| 0.0193
| 2
| 0
|
73,106
| 2.80038
| 1.4906
| 1.22351
| 3.2237
| 79.67
| -0.2518
| 0.0323
| 0.2841
| 1,099.0331
| 0.172097
| -403.171393
| -403.163249
| -403.162304
| -403.204132
| 31.997
|
CC12CCC1OC(=N)C2
|
CC12CCC1OC(=N)C2
| true
|
CC1CC2CCC2(C)C1
|
N=C1CC2CCC2O1
| 125.171
| 34.5577
| 1.55267
| 2
| 1
|
49,851
| 3.5419
| 1.28894
| 1.04496
| 2.4093
| 67.43
| -0.2513
| -0.0386
| 0.2127
| 1,097.9324
| 0.112985
| -453.933682
| -453.926079
| -453.925135
| -453.966606
| 27.928
|
N=C1OC(C=O)C2NC12
|
N=C1OC(C=O)C2NC12
| true
|
CCC1CC(C)C2CC12
|
N=C1OCC2NC12
| 126.115
| 29.3754
| -1.09823
| 4
| 2
|
132,177
| 3.25714
| 1.33111
| 0.94494
| 3.4953
| 56.45
| -0.2577
| -0.0512
| 0.2065
| 1,061.4832
| 0.064663
| -541.781905
| -541.775142
| -541.774198
| -541.813434
| 25.105
|
FC1=CC(=O)C(F)=CO1
|
O=c1cc(F)occ1F
| false
|
CC1CCC(C)C(C)C1
|
O=c1ccocc1
| 132.065
| 24.894
| 0.918
| 2
| 0
|
98,152
| 2.0179
| 1.23543
| 0.98673
| 2.8222
| 68.59
| -0.287
| -0.0621
| 0.2248
| 1,228.2308
| 0.097121
| -436.66031
| -436.650694
| -436.64975
| -436.695956
| 32.921
|
OCC(=O)C(C#C)C#N
|
C#CC(C#N)C(=O)CO
| false
|
CCC(C)C(CC)CC
| 123.111
| 30.0288
| -0.67922
| 3
| 1
|
|
52,477
| 4.62223
| 0.52337
| 0.48197
| 3.0163
| 99.61
| -0.2341
| -0.0369
| 0.1971
| 2,242.8165
| 0.132021
| -384.662326
| -384.651581
| -384.650636
| -384.70056
| 35.654
|
CC#CC#CC(C)C=O
|
CC#CC#CC(C)C=O
| true
|
CCCCCC(C)CC
| 120.151
| 36.454
| 0.8481
| 1
| 0
|
|
74,202
| 3.01909
| 1.38884
| 0.95776
| 7.7066
| 82.54
| -0.1754
| -0.0626
| 0.1128
| 1,173.0666
| 0.123743
| -437.902854
| -437.894473
| -437.893528
| -437.935525
| 31.841
|
CC1=CC(=O)[CH-]OC1=[NH2+]
|
Cc1cc(=O)[cH-]oc1=[NH2+]
| false
|
CC1CCC(C)C(C)C1
|
[NH2+]=c1ccc(=O)[cH-]o1
| 125.127
| 30.3684
| -1.67308
| 2
| 1
|
17,938
| 3.41823
| 2.36321
| 2.11796
| 1.7388
| 68.27
| -0.2225
| 0.0024
| 0.2249
| 738.5237
| 0.131234
| -346.561722
| -346.555395
| -346.55445
| -346.591732
| 25.694
|
CC12C3OC1C=CC23
|
CC12C3C=CC1C2O3
| false
|
CC12C3CCC1C2C3
|
C1=CC2C3OC1C23
| 108.14
| 29.398
| 0.9597
| 1
| 0
|
106,989
| 2.92808
| 1.26655
| 1.02067
| 3.472
| 80.13
| -0.2293
| -0.0135
| 0.2158
| 1,251.013
| 0.169581
| -403.131661
| -403.122247
| -403.121303
| -403.165989
| 34.688
|
CCC12NC1C(C)C2=O
|
CCC12NC1C(C)C2=O
| true
|
CCC12CC1C(C)C2C
|
O=C1CC2NC12
| 125.171
| 34.1167
| 0.3258
| 2
| 1
|
71,709
| 2.22229
| 2.11526
| 1.75504
| 1.8119
| 81.46
| -0.2182
| 0.0849
| 0.3031
| 938.2513
| 0.171098
| -365.941967
| -365.934282
| -365.933338
| -365.973422
| 31.438
|
CC12C3C4C1CC2(C)N34
|
CC12C3CC1(C)N1C3C12
| false
|
CC12CC3C4C1C4C32C
|
C1C2C3C1N1C2C31
| 121.183
| 34.034
| 0.8513
| 1
| 0
|
81,773
| 2.17179
| 1.69727
| 1.30617
| 2.4238
| 71.04
| -0.2363
| 0.0631
| 0.2994
| 1,063.7562
| 0.155467
| -460.126126
| -460.116453
| -460.115509
| -460.159719
| 36.528
|
CC12OC1C(O)C2(C)O
|
CC1(O)C(O)C2OC21C
| false
|
CC1C2CC2(C)C1(C)C
|
C1CC2OC12
| 130.143
| 29.9086
| -0.7306
| 3
| 2
|
50,817
| 2.44894
| 1.33043
| 0.93936
| 0.8251
| 79.1
| -0.2588
| -0.0176
| 0.2412
| 1,260.0301
| 0.160739
| -419.232224
| -419.223496
| -419.222552
| -419.266241
| 32.147
|
N=C(NC=O)C1CCC1
|
N=C(NC=O)C1CCC1
| true
|
CCCC(C)C1CCC1
|
C1CCC1
| 126.159
| 34.2674
| 0.50977
| 2
| 2
|
124,232
| 4.95074
| 1.03599
| 0.86129
| 3.8871
| 69.27
| -0.2655
| -0.0205
| 0.245
| 1,279.3455
| 0.11216
| -453.943053
| -453.934997
| -453.934053
| -453.976973
| 28.891
|
CC(=N)OC1=NOC=C1
|
CC(=N)Oc1ccon1
| false
|
CC(C)CC1CCCC1
|
c1cnoc1
| 126.115
| 30.5317
| 1.05057
| 4
| 1
|
88,080
| 3.29813
| 1.25562
| 1.16199
| 2.3875
| 78.61
| -0.2297
| 0.0742
| 0.3039
| 1,155.383
| 0.171776
| -403.109063
| -403.100907
| -403.099963
| -403.141644
| 32.074
|
CC1NC11COC2CC12
|
CC1NC12COC1CC12
| false
|
CC1CC12CCC1CC12
|
C1C2OCC3(CN3)C12
| 125.171
| 33.1757
| 0.1356
| 2
| 1
|
26,993
| 3.02243
| 1.20084
| 0.88833
| 2.536
| 80
| -0.2104
| 0.0261
| 0.2365
| 1,271.6322
| 0.136753
| -380.930456
| -380.921614
| -380.92067
| -380.965239
| 31.742
|
CC1=C(CC#N)NC=C1
|
Cc1cc[nH]c1CC#N
| false
|
CCCC1CCCC1C
|
c1cc[nH]c1
| 120.155
| 34.8467
| 1.3892
| 1
| 1
|
125,837
| 2.95172
| 1.4646
| 1.03581
| 4.2179
| 71.6
| -0.2495
| -0.0295
| 0.22
| 1,122.8113
| 0.124212
| -434.002922
| -433.994926
| -433.993982
| -434.036109
| 28.975
|
CC1=NON=C1N1CC1
|
Cc1nonc1N1CC1
| false
|
CC1CCCC1C1CC1
|
c1nonc1N1CC1
| 125.131
| 31.248
| 0.19802
| 4
| 0
|
92,133
| 2.90977
| 1.74206
| 1.55227
| 1.5093
| 72.52
| -0.2238
| 0.0812
| 0.305
| 947.5086
| 0.161978
| -423.023244
| -423.016261
| -423.015317
| -423.054701
| 28.582
|
CC1CC2OC3C(O2)C13
|
CC1CC2OC3C(O2)C13
| true
|
CC1CC2CC3C(C2)C13
|
C1CC2C3OC1OC23
| 126.155
| 30.805
| 0.7661
| 2
| 0
|
110,649
| 2.43482
| 1.55393
| 1.16324
| 1.5415
| 79.71
| -0.2185
| 0.0643
| 0.2828
| 1,145.52
| 0.169554
| -403.042808
| -403.033974
| -403.03303
| -403.076176
| 33.516
|
COC1C2N3CC3C12C
|
COC1C2N3CC3C12C
| true
|
CCC1C2C3CC3C12C
|
C1C2C1N1CC21
| 125.171
| 33.186
| 0.0877
| 2
| 0
|
95,607
| 2.32062
| 1.79004
| 1.04522
| 5.3813
| 75.45
| -0.2246
| -0.0256
| 0.199
| 1,123.3313
| 0.150518
| -435.313384
| -435.304931
| -435.303987
| -435.346594
| 31.336
|
CN1CCNC(=O)C1=N
|
CN1CCNC(=O)C1=N
| true
|
CC1CCCC(C)C1C
|
N=C1NCCNC1=O
| 127.147
| 33.3664
| -0.97473
| 2
| 2
|
33,830
| 4.69413
| 1.07475
| 1.00271
| 2.8743
| 77.6
| -0.2442
| 0.0154
| 0.2595
| 1,188.0559
| 0.122783
| -400.638213
| -400.630351
| -400.629406
| -400.670506
| 30.633
|
C#CC12CC3(CN3)C1O2
|
C#CC12CC3(CN3)C1O2
| true
|
CCC12CC1C1(CC1)C2
|
C1NC12CC1OC12
| 121.139
| 31.7877
| -0.4971
| 2
| 1
|
91,008
| 4.27248
| 1.41334
| 1.25266
| 1.2049
| 75.04
| -0.2462
| 0.1016
| 0.3478
| 1,046.31
| 0.161046
| -422.98712
| -422.9801
| -422.979156
| -423.018246
| 28.935
|
CC1OC2C3CC2C3O1
|
CC1OC2C3CC2C3O1
| true
|
CC1CC2C3CC2C3C1
|
C1OC2C3CC2C3O1
| 126.155
| 30.805
| 0.7661
| 2
| 0
|
108,978
| 3.66456
| 1.13514
| 1.05626
| 1.7719
| 83.81
| -0.2272
| 0.0104
| 0.2377
| 1,250.4331
| 0.184036
| -387.084517
| -387.076367
| -387.075422
| -387.117431
| 32.152
|
CCC1=CC2CC(C1)O2
|
CCC1=CC2CC(C1)O2
| true
|
CCC1CC2CC(C1)C2
|
C1=CC2CC(C1)O2
| 124.183
| 36.269
| 1.884
| 1
| 0
|
109,624
| 2.02667
| 1.30696
| 1.03746
| 5.4839
| 81.37
| -0.2343
| 0.0378
| 0.2721
| 1,270.6441
| 0.170485
| -399.31287
| -399.302535
| -399.30159
| -399.347967
| 37.308
|
CNC1C(N)C1(C)C#N
|
CNC1C(N)C1(C)C#N
| true
|
CCC1C(C)C1(C)CC
|
C1CC1
| 125.175
| 34.5431
| -0.55482
| 3
| 2
|
74,653
| 4.23931
| 1.29832
| 1.14001
| 0.3976
| 89.22
| -0.2203
| 0.023
| 0.2432
| 1,149.9716
| 0.185082
| -349.931007
| -349.923675
| -349.922731
| -349.962366
| 30.567
|
CC1=CC2C3CC2C3C1
|
CC1=CC2C3CC2C3C1
| true
|
CC1CC2C3CC2C3C1
|
C1=CC2C3CC2C3C1
| 120.195
| 36.951
| 2.2185
| 0
| 0
|
101,122
| 3.2582
| 1.08493
| 0.92892
| 1.0016
| 78.93
| -0.2335
| 0.0703
| 0.3038
| 1,345.0798
| 0.181132
| -424.183049
| -424.173635
| -424.17269
| -424.217446
| 35.398
|
CCC(O)C12CC1CO2
|
CCC(O)C12CC1CO2
| true
|
CCC(C)C12CCC1C2
|
C1OC2CC12
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
20,574
| 4.64035
| 1.48825
| 1.27872
| 1.4133
| 61.9
| -0.262
| -0.0113
| 0.2507
| 946.1873
| 0.120366
| -395.984097
| -395.976476
| -395.975532
| -396.017358
| 27.197
|
CC(O)C1=NNN=C1
|
CC(O)c1cn[nH]n1
| false
|
CC(C)C1CCCC1
|
c1cn[nH]n1
| 113.12
| 27.0165
| -0.142
| 3
| 2
|
69,140
| 2.61176
| 1.74556
| 1.33349
| 4.2441
| 75.41
| -0.2464
| -0.0112
| 0.2352
| 1,007.3505
| 0.148406
| -401.942445
| -401.93488
| -401.933936
| -401.97414
| 30.241
|
CC12CN1C(=O)C1CC21
|
CC12CN1C(=O)C1CC12
| false
|
CC1C2CC2C2(C)CC12
|
O=C1C2CC2C2CN12
| 123.155
| 31.715
| 0.237
| 1
| 0
|
108,458
| 2.33352
| 1.74321
| 1.22587
| 4.2218
| 64.18
| -0.2414
| -0.0014
| 0.24
| 1,020.537
| 0.124547
| -475.002594
| -474.99457
| -474.993626
| -475.035622
| 29.624
|
OCC12NCC1OC2=O
|
O=C1OC2CNC12CO
| false
|
CCC12CCC1CC2C
|
O=C1OC2CNC12
| 129.115
| 27.6995
| -1.7539
| 4
| 2
|
66,343
| 2.92063
| 1.22791
| 1.15447
| 2.8472
| 78.03
| -0.2479
| -0.0416
| 0.2064
| 1,157.946
| 0.159381
| -423.054231
| -423.045808
| -423.044864
| -423.087208
| 32.593
|
OC1(CCCC=C1)C=O
|
O=CC1(O)C=CCCC1
| false
|
CCC1(C)CCCCC1
|
C1=CCCCC1
| 126.155
| 34.0048
| 0.6565
| 2
| 1
|
123,194
| 11.01508
| 0.40986
| 0.40106
| 1.1154
| 90.47
| -0.2556
| 0.0558
| 0.3114
| 2,725.7243
| 0.202478
| -388.257961
| -388.24648
| -388.245536
| -388.296123
| 39.768
|
CCCCOCCC#C
|
C#CCCOCCCC
| false
|
CCCCCCCCC
| 126.199
| 39.177
| 1.8264
| 1
| 0
|
|
63,322
| 2.60912
| 1.5307
| 1.2505
| 3.18
| 71.6
| -0.2331
| -0.0157
| 0.2174
| 1,055.0186
| 0.146953
| -439.089606
| -439.081244
| -439.0803
| -439.122165
| 32.718
|
CC1(O)CC(=O)C2NC12
|
CC1(O)CC(=O)C2NC21
| false
|
CC1CC(C)(C)C2CC12
|
O=C1CCC2NC12
| 127.143
| 30.9595
| -0.9494
| 3
| 2
|
130,283
| 7.34684
| 0.88916
| 0.79396
| 1.761
| 64.99
| -0.2446
| -0.0258
| 0.2188
| 1,337.2223
| 0.089723
| -486.059766
| -486.051794
| -486.05085
| -486.09356
| 28.059
|
NC1=NOC(OC=N)=N1
|
N=COc1nc(N)no1
| false
|
CCCC1CCC(C)C1
|
c1ncon1
| 128.091
| 28.1221
| -0.36233
| 6
| 2
|
18,176
| 4.67343
| 1.6117
| 1.30439
| 4.6091
| 72.98
| -0.2517
| -0.0423
| 0.2094
| 914.3592
| 0.120988
| -325.545176
| -325.538663
| -325.537719
| -325.575805
| 25.235
|
N#CC1=CCC2CC12
|
N#CC1=CCC2CC12
| true
|
CCC1CCC2CC12
|
C1=CC2CC2C1
| 105.14
| 29.91
| 1.47618
| 1
| 0
|
98,144
| 2.27945
| 1.22992
| 0.83143
| 2.2164
| 75.92
| -0.2708
| -0.0396
| 0.2312
| 1,350.7448
| 0.120209
| -400.739444
| -400.729415
| -400.72847
| -400.775645
| 34.618
|
CCC(=O)C(C#C)C#N
|
C#CC(C#N)C(=O)CC
| false
|
CCC(C)C(CC)CC
| 121.139
| 33.234
| 0.73848
| 2
| 0
|
|
19,091
| 3.65162
| 2.46151
| 2.37655
| 1.5201
| 69.39
| -0.2365
| 0.0746
| 0.311
| 707.0444
| 0.158323
| -347.743999
| -347.738678
| -347.737734
| -347.772988
| 23.834
|
C1C2CC1C1CC2O1
|
C1C2CC1C1CC2O1
| true
|
C1C2CC1C1CC2C1
|
C1C2CC1C1CC2O1
| 110.156
| 29.492
| 1.1837
| 1
| 0
|
125,377
| 3.08599
| 1.39096
| 1.03053
| 2.8074
| 74.99
| -0.2339
| 0.0187
| 0.2526
| 1,138.7039
| 0.137221
| -418.008847
| -418.000672
| -417.999728
| -418.041994
| 30.148
|
CC1=CNN=C1C1CO1
|
Cc1c[nH]nc1C1CO1
| false
|
CC1CCCC1C1CC1
|
c1cc(C2CO2)n[nH]1
| 124.143
| 32.0177
| 0.78942
| 2
| 1
|
60,454
| 4.59513
| 0.54514
| 0.5096
| 1.6875
| 90.49
| -0.2619
| 0.0848
| 0.3467
| 2,241.3596
| 0.227131
| -389.481978
| -389.471034
| -389.47009
| -389.519141
| 39.603
|
CC(C)CCCC1CO1
|
CC(C)CCCC1CO1
| true
|
CC(C)CCCC1CC1
|
C1CO1
| 128.215
| 38.429
| 2.2115
| 1
| 0
|
123,765
| 4.84411
| 1.08183
| 1.0101
| 3.3054
| 70
| -0.2415
| -0.0013
| 0.2402
| 1,181.0106
| 0.127421
| -434.066486
| -434.05908
| -434.058136
| -434.099974
| 26.599
|
C1CC(O1)C1=NNC=N1
|
c1nc(C2CCO2)n[nH]1
| false
|
C1CCC(C2CCC2)C1
|
c1nc(C2CCO2)n[nH]1
| 125.131
| 29.6927
| 0.2661
| 3
| 1
|
47,377
| 2.91884
| 1.24631
| 0.92051
| 3.7635
| 75.69
| -0.2348
| 0.0236
| 0.2584
| 1,229.8123
| 0.137468
| -418.00019
| -417.991892
| -417.990947
| -418.033324
| 31.502
|
O=C1CNCC(N1)C#C
|
C#CC1CNCC(=O)N1
| false
|
CCC1CCCC(C)C1
|
O=C1CNCCN1
| 124.143
| 33.6334
| -1.2924
| 2
| 2
|
126,316
| 2.92631
| 1.17785
| 0.90256
| 1.7281
| 84.46
| -0.1922
| 0.0371
| 0.2293
| 1,352.0621
| 0.171875
| -399.359334
| -399.349537
| -399.348593
| -399.394871
| 35.253
|
CCC1=CN(C)N=C1N
|
CCc1cn(C)nc1N
| false
|
CCC1CC(C)CC1C
|
c1cn[nH]c1
| 125.175
| 36.9984
| 0.5647
| 3
| 1
|
53,159
| 4.60467
| 0.83026
| 0.76857
| 1.9338
| 83.4
| -0.2341
| 0.053
| 0.287
| 1,520.8997
| 0.146872
| -401.844794
| -401.835781
| -401.834837
| -401.880242
| 32.66
|
CC#CC1C2NC1C2O
|
CC#CC1C2NC1C2O
| true
|
CCCC1C2CC1C2C
|
C1C2CC1N2
| 123.155
| 33.6585
| -0.6592
| 2
| 2
|
133,806
| 3.13826
| 0.89404
| 0.8367
| 2.7442
| 54.98
| -0.268
| 0.0704
| 0.3385
| 1,367.8457
| 0.119301
| -606.513834
| -606.504433
| -606.503489
| -606.550494
| 32.527
|
OCCOCC(F)(F)F
|
OCCOCC(F)(F)F
| true
|
CCCCCC(C)(C)C
| 144.092
| 23.9598
| 0.5576
| 2
| 1
|
|
42,027
| 3.09585
| 1.45922
| 1.06215
| 0.663
| 78.15
| -0.2399
| 0.0871
| 0.3269
| 1,156.9482
| 0.186235
| -424.239333
| -424.231769
| -424.230825
| -424.271386
| 30.281
|
C1CC2OCCCC2O1
|
C1COC2CCOC2C1
| false
|
C1CCC2CCCC2C1
|
C1COC2CCOC2C1
| 128.171
| 33.331
| 0.9543
| 2
| 0
|
6,295
| 3.50975
| 1.19416
| 0.93057
| 4.0649
| 65.17
| -0.2467
| -0.0217
| 0.2251
| 1,222.9751
| 0.15051
| -422.086193
| -422.076784
| -422.07584
| -422.120632
| 33.588
|
CC(O)CC(O)C=O
|
CC(O)CC(O)C=O
| true
|
CCC(C)CC(C)C
| 118.132
| 28.3686
| -0.6829
| 3
| 2
|
|
27,465
| 2.63543
| 1.78614
| 1.18391
| 2.5218
| 69.79
| -0.2548
| -0.0921
| 0.1626
| 976.6517
| 0.091352
| -448.943695
| -448.936645
| -448.935701
| -448.975368
| 26.357
|
OC1=NC(=N)C=NC=N1
|
N=c1cncnc(O)n1
| false
|
CC1CCCCC(C)C1
|
N=c1cncncn1
| 124.103
| 27.3465
| -0.94333
| 5
| 2
|
106,399
| 2.43606
| 1.28625
| 1.21187
| 1.435
| 86.28
| -0.2626
| 0.075
| 0.3376
| 1,214.1036
| 0.204806
| -388.235373
| -388.225642
| -388.224698
| -388.269668
| 37.359
|
CC1(C)C2CC1(CO)C2
|
CC1(C)C2CC1(CO)C2
| true
|
CCC12CC(C1)C2(C)C
|
C1C2CC1C2
| 126.199
| 36.0238
| 1.4149
| 1
| 1
|
73,903
| 2.76021
| 1.29828
| 0.89268
| 3.3322
| 82.85
| -0.2108
| -0.032
| 0.1788
| 1,245.1382
| 0.122718
| -400.775962
| -400.767136
| -400.766192
| -400.809376
| 32.737
|
CC1=C(NC(=O)C1)C#C
|
C#CC1=C(C)CC(=O)N1
| false
|
CCC1CC(C)CC1C
|
O=C1CC=CN1
| 121.139
| 34.2927
| 0.4135
| 1
| 1
|
94,885
| 2.6727
| 1.69363
| 1.34596
| 1.1563
| 73.53
| -0.2285
| 0.0519
| 0.2803
| 1,007.3261
| 0.160415
| -422.975181
| -422.967575
| -422.966631
| -423.006856
| 30.808
|
OC1CCC23CC12OC3
|
OC1CCC23COC12C3
| false
|
CC1CCC23CCC12C3
|
C1CC23COC2(C1)C3
| 126.155
| 30.9738
| 0.3002
| 2
| 1
|
103,468
| 2.29074
| 1.49363
| 1.11647
| 1.7615
| 85.8
| -0.2246
| 0.0774
| 0.302
| 1,226.8117
| 0.203895
| -388.256371
| -388.246373
| -388.245429
| -388.291074
| 37.741
|
CCC1(C)C2OCC12C
|
CCC1(C)C2OCC21C
| false
|
CCC1(C)C2CCC21C
|
C1OC2CC12
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
84,316
| 2.72424
| 1.61404
| 1.20675
| 4.5565
| 78.24
| -0.242
| -0.0412
| 0.2008
| 1,058.3945
| 0.149036
| -401.960032
| -401.952146
| -401.951202
| -401.99318
| 30.231
|
CC1C=CC(=O)N2CC12
|
CC1C=CC(=O)N2CC12
| true
|
CC1CCC(C)C2CC12
|
O=C1C=CCC2CN12
| 123.155
| 33.805
| 0.4031
| 1
| 0
|
104,545
| 2.44248
| 1.30867
| 1.0372
| 2.699
| 80.23
| -0.2652
| 0.0136
| 0.2788
| 1,220.2688
| 0.14534
| -401.921409
| -401.912211
| -401.911267
| -401.955383
| 34.435
|
CCC1(CC(=N)O1)C#C
|
C#CC1(CC)CC(=N)O1
| false
|
CCC1(CC)CC(C)C1
|
N=C1CCO1
| 123.155
| 35.2837
| 1.16597
| 2
| 1
|
130,116
| 5.59286
| 0.92761
| 0.85024
| 2.3068
| 80.78
| -0.195
| 0.0324
| 0.2275
| 1,370.7993
| 0.150189
| -398.138401
| -398.130048
| -398.129104
| -398.17167
| 31.915
|
NC1=NNC(=C1)C1CC1
|
Nc1cc(C2CC2)[nH]n1
| false
|
CC1CCC(C2CC2)C1
|
c1cc(C2CC2)[nH]n1
| 123.159
| 34.9751
| 0.8693
| 2
| 2
|
116,834
| 11.05162
| 0.3733
| 0.37166
| 1.4185
| 96.05
| -0.238
| -0.0176
| 0.2204
| 2,869.6276
| 0.132556
| -421.747985
| -421.737201
| -421.736257
| -421.786211
| 35.39
|
COCC#CC#CCO
|
COCC#CC#CCO
| true
|
CCCCCCCCC
| 124.139
| 34.5138
| -0.3681
| 2
| 1
|
|
24,192
| 4.04486
| 1.5735
| 1.3685
| 0.9814
| 78.32
| -0.1917
| 0.024
| 0.2158
| 954.101
| 0.139658
| -384.664279
| -384.658051
| -384.657107
| -384.695058
| 25.912
|
C1C2CC1C1=C2OC=C1
|
c1cc2c(o1)C1CC2C1
| false
|
C1CC2C3CC(C3)C2C1
|
c1cc2c(o1)C1CC2C1
| 120.151
| 33.424
| 2.2542
| 1
| 0
|
86,307
| 1.96236
| 1.72017
| 1.13589
| 1.9354
| 82.22
| -0.2126
| 0.0728
| 0.2854
| 1,185.4981
| 0.19349
| -404.303025
| -404.293718
| -404.292774
| -404.337162
| 34.887
|
CC1CN(C)C11COC1
|
CC1CN(C)C12COC2
| false
|
CC1CC(C)C12CCC2
|
C1CC2(COC2)N1
| 127.187
| 35.344
| 0.3369
| 2
| 0
|
13,814
| 3.94608
| 1.11651
| 1.00386
| 2.2582
| 64.44
| -0.2623
| 0.0638
| 0.3261
| 1,204.1839
| 0.151281
| -422.044768
| -422.035432
| -422.034488
| -422.079642
| 33.052
|
CC(O)C1OC1CO
|
CC(O)C1OC1CO
| true
|
CCC1CC1C(C)C
|
C1CO1
| 118.132
| 27.4276
| -0.8731
| 3
| 2
|
26,428
| 3.52051
| 1.07277
| 1.03465
| 2.0659
| 75.79
| -0.2264
| -0.0306
| 0.1958
| 1,213.7791
| 0.136331
| -418.060511
| -418.051861
| -418.050917
| -418.095383
| 30.793
|
CC(C=O)C1=NC=CN1
|
CC(C=O)c1ncc[nH]1
| false
|
CCC(C)C1CCCC1
|
c1c[nH]cn1
| 124.143
| 33.0667
| 0.7121
| 2
| 1
|
15,792
| 3.22239
| 1.41326
| 1.10597
| 3.769
| 70.47
| -0.2451
| 0.0163
| 0.2614
| 1,105.0555
| 0.153299
| -381.090997
| -381.08226
| -381.081316
| -381.12518
| 30.841
|
CC(OC=N)C1CN1
|
CC(OC=N)C1CN1
| true
|
CCCC(C)C1CC1
|
C1CN1
| 114.148
| 31.1214
| -0.02963
| 3
| 2
|
69,751
| 2.89234
| 1.55455
| 1.27755
| 4.1466
| 75.99
| -0.2183
| -0.0124
| 0.2059
| 1,038.2908
| 0.147256
| -401.903073
| -401.895322
| -401.894378
| -401.935128
| 30.664
|
CC12NC1C1CC(=O)C21
|
CC12NC1C1CC(=O)C12
| false
|
CC1CC2C3CC3(C)C12
|
O=C1CC2C3NC3C12
| 123.155
| 31.9327
| -0.0643
| 2
| 1
|
80,577
| 2.37147
| 1.55865
| 1.33847
| 2.2682
| 70.36
| -0.2176
| 0.0557
| 0.2733
| 1,042.9695
| 0.159631
| -460.150803
| -460.142468
| -460.141524
| -460.183088
| 33.451
|
OC1C2CC(O)CC12O
|
OC1CC2C(O)C2(O)C1
| false
|
CC1CC2C(C)C2(C)C1
|
C1CC2CC2C1
| 130.143
| 29.6874
| -1.1371
| 3
| 3
|
26,352
| 2.50553
| 1.44449
| 0.94435
| 1.8943
| 74.7
| -0.193
| 0.0416
| 0.2347
| 1,209.5623
| 0.147412
| -439.11021
| -439.101009
| -439.100064
| -439.144295
| 34.724
|
CC(O)C1=CNC=C1O
|
CC(O)c1c[nH]cc1O
| false
|
CC(C)C1CCCC1C
|
c1cc[nH]c1
| 127.143
| 33.0913
| 0.7736
| 2
| 3
|
123,076
| 7.49331
| 0.3753
| 0.36299
| 0.1467
| 100.15
| -0.2391
| 0.0652
| 0.3043
| 3,067.793
| 0.226295
| -352.351013
| -352.338778
| -352.337834
| -352.391262
| 41.609
|
CCCCCCC#CC
|
CC#CCCCCCC
| false
|
CCCCCCCCC
| 124.227
| 42.209
| 2.9801
| 0
| 0
|
|
32,741
| 3.18453
| 1.04119
| 0.8122
| 2.758
| 80.6
| -0.1932
| 0.0225
| 0.2157
| 1,438.4043
| 0.159382
| -419.242218
| -419.232818
| -419.231874
| -419.27745
| 33.436
|
CCNC1=C(C)N=CO1
|
CCNc1ocnc1C
| false
|
CCCC1CCCC1C
|
c1cocn1
| 126.159
| 35.4037
| 1.41482
| 3
| 1
|
86,812
| 4.18453
| 0.72374
| 0.71403
| 3.2388
| 83.32
| -0.2424
| 0.0354
| 0.2778
| 1,697.4864
| 0.193264
| -404.384817
| -404.374511
| -404.373567
| -404.421957
| 37.304
|
CC1CC(CC(N)=O)C1
|
CC1CC(CC(N)=O)C1
| true
|
CC(C)CC1CC(C)C1
|
C1CCC1
| 127.187
| 35.6994
| 0.9079
| 1
| 1
|
122,988
| 3.75661
| 0.74292
| 0.67821
| 2.4987
| 76.38
| -0.2637
| 0.0703
| 0.334
| 1,701.8521
| 0.179725
| -461.328252
| -461.31788
| -461.316936
| -461.365001
| 36.796
|
CC1(COCCO)CO1
|
CC1(COCCO)CO1
| true
|
CCCCCC1(C)CC1
|
C1CO1
| 132.159
| 32.2618
| -0.2158
| 3
| 1
|
80,555
| 2.74485
| 1.39602
| 1.23438
| 1.0313
| 84.56
| -0.2288
| 0.0131
| 0.2419
| 1,146.6356
| 0.182628
| -387.086248
| -387.077524
| -387.07658
| -387.119422
| 33.842
|
CC1C2OC(C)C=CC12
|
CC1C=CC2C(C)C2O1
| false
|
CC1CCC2C(C)C2C1
|
C1=CC2CC2OC1
| 124.183
| 36.129
| 1.5958
| 1
| 0
|
118,393
| 1.62964
| 1.22502
| 0.73091
| 2.8905
| 77.59
| -0.2438
| -0.0435
| 0.2003
| 1,529.9307
| 0.156971
| -419.221572
| -419.211139
| -419.210195
| -419.258641
| 35.708
|
CCNC(CC#N)C=O
|
CCNC(C=O)CC#N
| false
|
CCCC(CC)CCC
| 126.159
| 33.7587
| 0.07708
| 3
| 1
|
|
124,915
| 2.04285
| 1.87256
| 0.98381
| 2.6883
| 77.57
| -0.2296
| -0.015
| 0.2146
| 1,140.4232
| 0.11143
| -416.787388
| -416.778605
| -416.77766
| -416.820786
| 32.399
|
CC1=C(C#C)C(N)=NO1
|
C#Cc1c(N)noc1C
| false
|
CCC1C(C)CCC1C
|
c1cnoc1
| 122.127
| 33.5874
| 0.54652
| 3
| 1
|
50,040
| 3.51175
| 0.99924
| 0.92075
| 2.165
| 77.12
| -0.2496
| -0.0232
| 0.2264
| 1,308.598
| 0.159507
| -423.025396
| -423.01701
| -423.016066
| -423.059326
| 31.141
|
O=CC1CC11CCOC1
|
O=CC1CC12CCOC2
| false
|
CCC1CC12CCCC2
|
C1CC2(CC2)CO1
| 126.155
| 32.04
| 0.6119
| 2
| 0
|
49,378
| 2.20101
| 1.44124
| 0.98563
| 3.3652
| 66.25
| -0.2796
| -0.0564
| 0.2232
| 1,146.0332
| 0.08651
| -456.552206
| -456.543953
| -456.543009
| -456.585889
| 28.942
|
O=CC1C(OC1=O)C#C
|
C#CC1OC(=O)C1C=O
| false
|
CCC1CC(C)C1CC
|
O=C1CCO1
| 124.095
| 28.267
| -0.6399
| 3
| 0
|
78,196
| 3.00855
| 1.2452
| 1.04951
| 4.1615
| 76.66
| -0.2671
| 0.023
| 0.2901
| 1,181.0912
| 0.147266
| -401.928916
| -401.920233
| -401.919289
| -401.962115
| 32.628
|
CC1C2C1C(C#N)C2O
|
CC1C2C(O)C(C#N)C12
| false
|
CCC1C(C)C2C(C)C12
|
C1CC2CC12
| 123.155
| 31.2538
| 0.38278
| 2
| 1
|
96,100
| 2.70841
| 1.45572
| 1.09416
| 1.4899
| 78.97
| -0.2484
| 0.0893
| 0.3377
| 1,178.5047
| 0.182879
| -424.22743
| -424.21903
| -424.218085
| -424.260015
| 33.421
|
CC1OCCC2(CC2)O1
|
CC1OCCC2(CC2)O1
| true
|
CC1CCCC2(CC2)C1
|
C1CC2(CC2)OCO1
| 128.171
| 33.081
| 1.3019
| 2
| 0
|
68,395
| 2.56523
| 1.95387
| 1.44165
| 1.3973
| 73.67
| -0.233
| 0.0735
| 0.3066
| 950.1604
| 0.160728
| -422.991556
| -422.984439
| -422.983495
| -423.022416
| 30.437
|
OC12CC(C1)OC1CC21
|
OC12CC(C1)OC1CC12
| false
|
CC12CC(CC3CC31)C2
|
C1C2CC1C1CC1O2
| 126.155
| 30.9518
| 0.2986
| 2
| 1
|
132,281
| 2.06978
| 1.90621
| 0.9984
| 1.8839
| 65.38
| -0.2675
| -0.0675
| 0.1999
| 1,084.2536
| 0.088348
| -494.076597
| -494.069013
| -494.068069
| -494.109202
| 27.362
|
CC1=NC(=N)OC(F)=N1
|
Cc1nc(F)oc(=N)n1
| false
|
CC1CC(C)CC(C)C1
|
N=c1ncnco1
| 129.094
| 24.8477
| -0.00341
| 4
| 1
|
34,989
| 2.77684
| 1.72863
| 1.48983
| 4.9301
| 72.36
| -0.2445
| 0.0143
| 0.2587
| 923.7911
| 0.126789
| -396.881658
| -396.874712
| -396.873768
| -396.912999
| 27.348
|
N#CC1C2C3NC3CN12
|
N#CC1C2C3NC3CN12
| true
|
CCC1C2CC3CC3C12
|
C1C2NC2C2CN12
| 121.143
| 30.6067
| -1.08322
| 3
| 1
|
125,167
| 3.38188
| 1.57134
| 1.08728
| 3.8429
| 78.35
| -0.2384
| -0.0263
| 0.2121
| 1,068.8864
| 0.125787
| -400.761304
| -400.754033
| -400.753089
| -400.793204
| 27.793
|
CC1=C2CC=CC2=NO1
|
Cc1onc2c1CC=C2
| false
|
CC1CCC2CCCC12
|
C1=Cc2nocc2C1
| 121.139
| 33.978
| 1.55232
| 2
| 0
|
89,347
| 2.21545
| 1.54092
| 1.10291
| 2.9472
| 84.94
| -0.2391
| -0.0217
| 0.2173
| 1,193.5584
| 0.180858
| -387.090981
| -387.081602
| -387.080658
| -387.124657
| 35.474
|
CC1CC2(C)CC12C=O
|
CC1CC2(C)CC12C=O
| true
|
CCC12CC1(C)CC2C
|
C1CC2CC12
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
68,646
| 2.47855
| 2.12117
| 1.59016
| 3.5272
| 63.72
| -0.2583
| -0.0367
| 0.2216
| 871.951
| 0.112848
| -457.79069
| -457.783704
| -457.78276
| -457.821856
| 27.545
|
CC12OC(OC1=O)C=C2
|
CC12C=CC(OC1=O)O2
| false
|
CC1CC2CCC1(C)C2
|
O=C1OC2C=CC1O2
| 126.111
| 28.51
| 0.2144
| 3
| 0
|
120,825
| 2.34006
| 1.01448
| 0.77323
| 3.7073
| 74.27
| -0.256
| 0.0018
| 0.2578
| 1,501.2284
| 0.156275
| -460.153719
| -460.143877
| -460.142933
| -460.189836
| 34.208
|
CCOC1CC1OC=O
|
CCOC1CC1OC=O
| true
|
CCCC1CC1CCC
|
C1CC1
| 130.143
| 30.968
| 0.3368
| 3
| 0
|
57,985
| 3.67022
| 0.88973
| 0.78051
| 4.0284
| 70.57
| -0.2664
| -0.0132
| 0.2532
| 1,442.2156
| 0.133809
| -455.153024
| -455.143243
| -455.142299
| -455.188712
| 34.357
|
CC(O)C(=N)OCC#N
|
CC(O)C(=N)OCC#N
| true
|
CCCCC(C)C(C)C
| 128.131
| 30.9725
| -0.11535
| 4
| 2
|
|
27,771
| 2.06332
| 1.7446
| 0.95086
| 2.5288
| 79.68
| -0.1993
| -0.0285
| 0.1708
| 1,185.9748
| 0.124142
| -437.93669
| -437.928499
| -437.927555
| -437.969353
| 31.198
|
CC1=CC(=N)OC(O)=C1
|
Cc1cc(O)oc(=N)c1
| false
|
CC1CC(C)CC(C)C1
|
N=c1cccco1
| 125.127
| 30.9645
| 0.77309
| 3
| 2
|
131,002
| 7.78189
| 0.75266
| 0.68925
| 0.7926
| 57.43
| -0.2859
| -0.08
| 0.2059
| 1,464.7132
| 0.074963
| -505.872536
| -505.864693
| -505.863748
| -505.906721
| 26.033
|
O=CCOC1=NON=N1
|
O=CCOc1nnon1
| false
|
CCCCC1CCCC1
|
c1nnon1
| 129.075
| 23.652
| -0.9577
| 6
| 0
|
43,308
| 2.90909
| 1.96027
| 1.4506
| 4.2752
| 73.29
| -0.2378
| -0.0381
| 0.1997
| 899.1698
| 0.126793
| -400.742363
| -400.735896
| -400.734952
| -400.773119
| 26.179
|
O=C1C=CC2C3CC3N12
|
O=C1C=CC2C3CC3N12
| true
|
CC1CCC2C3CC3C12
|
O=C1C=CC2C3CC3N12
| 121.139
| 31.669
| 0.1555
| 1
| 0
|
83,299
| 2.53923
| 1.84338
| 1.4551
| 4.2972
| 71.67
| -0.2299
| 0.022
| 0.2518
| 962.2363
| 0.150126
| -439.118058
| -439.110557
| -439.109613
| -439.149982
| 28.947
|
CN1C2COC(C2)C1=O
|
CN1C(=O)C2CC1CO2
| false
|
CC1C2CCC(C2)C1C
|
O=C1NC2COC1C2
| 127.143
| 30.915
| -0.3841
| 2
| 0
|
81,429
| 3.1409
| 1.39401
| 1.2941
| 0.1145
| 88.98
| -0.2399
| 0.0977
| 0.3377
| 1,133.8845
| 0.207584
| -351.122572
| -351.11444
| -351.113496
| -351.154427
| 33.973
|
CC1C2CC1C1(C)CC21
|
CC1C2CC1C1(C)CC21
| true
|
CC1C2CC1C1(C)CC21
|
C1C2CC1C1CC21
| 122.211
| 36.975
| 2.2984
| 0
| 0
|
110,334
| 2.26382
| 1.44216
| 1.31357
| 2.5924
| 71.62
| -0.2399
| -0.0175
| 0.2224
| 1,094.8654
| 0.146425
| -439.060461
| -439.05154
| -439.050596
| -439.094196
| 32.791
|
CCC1C2C(O)C(=O)N12
|
CCC1C2C(O)C(=O)N12
| true
|
CCC1C2C(C)C(C)C12
|
O=C1CC2CN12
| 127.143
| 30.7198
| -0.6497
| 2
| 1
|
3,550
| 4.87976
| 2.79189
| 2.49675
| 0.2579
| 66.76
| -0.2433
| 0.0989
| 0.3422
| 636.57
| 0.150143
| -272.533448
| -272.52758
| -272.526636
| -272.562685
| 23.884
|
CC1C2C3CC1C23
|
CC1C2CC3C1C23
| false
|
CC1C2CC3C1C23
|
C1C2CC3C1C23
| 94.157
| 27.741
| 1.5182
| 0
| 0
|
5,159
| 6.2125
| 1.45952
| 1.18186
| 3.5362
| 64.51
| -0.213
| -0.0022
| 0.2108
| 944.0356
| 0.097477
| -394.805018
| -394.798165
| -394.797221
| -394.836808
| 24.542
|
N=CNC1=NC=CO1
|
N=CNc1ncco1
| false
|
CCCC1CCCC1
|
c1cocn1
| 111.104
| 28.9094
| 0.69357
| 3
| 2
|
57,780
| 3.35697
| 0.70598
| 0.6229
| 0.2347
| 97.78
| -0.2243
| 0.054
| 0.2783
| 1,912.9943
| 0.203792
| -351.131966
| -351.121079
| -351.120135
| -351.170078
| 39.403
|
CC(C)C#CC1CC1C
|
CC(C)C#CC1CC1C
| true
|
CC(C)CCC1CC1C
|
C1CC1
| 122.211
| 39.885
| 2.3018
| 0
| 0
|
24,650
| 4.4881
| 1.27631
| 1.03297
| 1.4847
| 80.42
| -0.2297
| -0.0324
| 0.1972
| 1,125.3669
| 0.127396
| -396.957442
| -396.950352
| -396.949408
| -396.989424
| 26.727
|
C1CN1C1=NC=CC=N1
|
c1cnc(N2CC2)nc1
| false
|
C1CCC(C2CC2)CC1
|
c1cnc(N2CC2)nc1
| 121.143
| 34.245
| 0.2966
| 3
| 0
|
21,876
| 4.23264
| 2.07251
| 1.39127
| 3.4265
| 51.74
| -0.2711
| -0.0997
| 0.1714
| 773.4256
| 0.062395
| -446.789041
| -446.783153
| -446.782209
| -446.819332
| 21.482
|
OC1=NC(=O)NN=N1
|
O=c1nc(O)nn[nH]1
| false
|
CC1CCCC(C)C1
|
O=c1ncnn[nH]1
| 114.064
| 22.1125
| -1.7345
| 5
| 2
|
59,638
| 3.34936
| 0.94174
| 0.89113
| 1.5294
| 88.93
| -0.2371
| 0.0818
| 0.319
| 1,499.3056
| 0.228552
| -389.51474
| -389.50438
| -389.503436
| -389.550279
| 38.711
|
CC(C)C1CC(C)CO1
|
CC1COC(C(C)C)C1
| false
|
CC1CCC(C(C)C)C1
|
C1CCOC1
| 128.215
| 38.359
| 2.0674
| 1
| 0
|
66,025
| 2.49946
| 1.2957
| 1.12692
| 2.9886
| 75.49
| -0.2747
| -0.0068
| 0.2678
| 1,136.0466
| 0.122145
| -400.704425
| -400.695437
| -400.694492
| -400.738337
| 32.573
|
CC1(COC1C#C)C#N
|
C#CC1OCC1(C)C#N
| false
|
CCC1CCC1(C)CC
|
C1COC1
| 121.139
| 32.293
| 0.54828
| 2
| 0
|
22,412
| 5.11995
| 0.84552
| 0.81994
| 1.0281
| 76.1
| -0.2484
| -0.002
| 0.2464
| 1,404.8867
| 0.146142
| -439.004534
| -438.995875
| -438.994931
| -439.03952
| 31.747
|
ON=C1CC2(COC2)C1
|
ON=C1CC2(COC2)C1
| true
|
CCC1CC2(CCC2)C1
|
N=C1CC2(COC2)C1
| 127.143
| 31.7075
| 0.627
| 3
| 1
|
93,834
| 2.24989
| 1.44669
| 1.07625
| 1.823
| 81.82
| -0.244
| 0.0759
| 0.3199
| 1,246.8652
| 0.20595
| -425.452197
| -425.442773
| -425.441828
| -425.485693
| 36.941
|
CC1CCC(O)C(C)O1
|
CC1CCC(O)C(C)O1
| true
|
CC1CCC(C)C(C)C1
|
C1CCOCC1
| 130.187
| 35.2498
| 0.9347
| 2
| 1
|
21,686
| 3.7811
| 1.90991
| 1.27027
| 2.825
| 64.94
| -0.2347
| -0.022
| 0.2127
| 870.4951
| 0.084009
| -377.48585
| -377.478892
| -377.477948
| -377.516809
| 26.304
|
NC1=NOC=C1C#C
|
C#Cc1conc1N
| false
|
CCC1CCCC1C
|
c1cnoc1
| 108.1
| 28.8504
| 0.2381
| 3
| 1
|
131,453
| 3.39733
| 1.14498
| 0.86084
| 1.7225
| 68.15
| -0.2585
| -0.004
| 0.2545
| 1,241.1654
| 0.100021
| -436.645518
| -436.637442
| -436.636498
| -436.678978
| 29.652
|
OC1=NOC=C1CC#C
|
C#CCc1conc1O
| false
|
CCCC1CCCC1C
|
c1cnoc1
| 123.111
| 30.7048
| 0.5559
| 3
| 1
|
10,607
| 2.34419
| 1.70709
| 1.3075
| 1.1649
| 78.52
| -0.2396
| 0.0846
| 0.3242
| 1,101.9959
| 0.197852
| -350.189914
| -350.180023
| -350.179079
| -350.224199
| 36.13
|
CCC1(CC1C)OC
|
CCC1(OC)CC1C
| false
|
CCC1(CC)CC1C
|
C1CC1
| 114.188
| 33.812
| 1.8214
| 1
| 0
|
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