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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
25,538
| 5.00092
| 0.96861
| 0.82413
| 2.6442
| 59.99
| -0.2471
| -0.018
| 0.2291
| 1,270.9651
| 0.076671
| -509.788645
| -509.78108
| -509.780135
| -509.822163
| 26.316
|
N=COC1=COC(=O)O1
|
N=COc1coc(=O)o1
| false
|
CCCC1CCC(C)C1
|
O=c1occo1
| 129.071
| 26.6557
| 0.21867
| 5
| 1
|
74,309
| 2.46533
| 1.38998
| 0.89867
| 2.4136
| 80.75
| -0.2239
| -0.0262
| 0.1976
| 1,259.2641
| 0.13597
| -418.06069
| -418.052181
| -418.051237
| -418.094045
| 31.282
|
CC1=CN(C=O)C(=N)C1
|
CC1=CN(C=O)C(=N)C1
| true
|
CCC1CC(C)CC1C
|
N=C1CC=CN1
| 124.143
| 34.0037
| 0.72957
| 2
| 1
|
34,292
| 3.61132
| 1.56248
| 1.40008
| 5.3186
| 65.59
| -0.2724
| -0.0304
| 0.2421
| 915.2461
| 0.101982
| -436.672749
| -436.666169
| -436.665224
| -436.703606
| 26.094
|
N#CC12OCC(O1)C=C2
|
N#CC12C=CC(CO1)O2
| false
|
CCC12CCC(CC1)C2
|
C1=CC2OCC1O2
| 123.111
| 28.309
| 0.19148
| 3
| 0
|
28,756
| 6.41875
| 0.84572
| 0.76568
| 2.0941
| 67.64
| -0.2081
| 0.0058
| 0.2139
| 1,390.7542
| 0.101816
| -470.031867
| -470.023862
| -470.022918
| -470.06519
| 29.033
|
OC1=NC=C(N1)OC=N
|
N=COc1cnc(O)[nH]1
| false
|
CCCC1CCC(C)C1
|
c1c[nH]cn1
| 127.103
| 29.6642
| 0.10117
| 4
| 3
|
26,597
| 2.28106
| 1.844
| 1.0281
| 6.7339
| 79.79
| -0.2025
| -0.0028
| 0.1997
| 1,114.6699
| 0.137711
| -418.074966
| -418.066455
| -418.065511
| -418.107767
| 32.423
|
CC1=C([O-])C=CNC1=[NH2+]
|
Cc1c([O-])cc[nH]c1=[NH2+]
| false
|
CC1CCCC(C)C1C
|
[NH2+]=c1cccc[nH]1
| 124.143
| 30.0361
| -1.94348
| 1
| 2
|
58,465
| 2.35069
| 1.24214
| 1.15183
| 1.5313
| 74.19
| -0.2485
| 0.0606
| 0.3091
| 1,211.046
| 0.180208
| -461.348704
| -461.338823
| -461.337878
| -461.382838
| 38.177
|
CC(O)C1(O)CC(O)C1
|
CC(O)C1(O)CC(O)C1
| true
|
CC1CC(C)(C(C)C)C1
|
C1CCC1
| 132.159
| 31.8714
| -0.747
| 3
| 3
|
65,506
| 2.89964
| 1.41402
| 1.26363
| 2.7887
| 78.12
| -0.2356
| 0.0862
| 0.3218
| 1,090.5432
| 0.170511
| -403.077025
| -403.068702
| -403.067758
| -403.10969
| 32.5
|
CC1(CC2CN12)C1CO1
|
CC1(C2CO2)CC2CN21
| false
|
CC1(C2CC2)CC2CC21
|
C1OC1C1CC2CN21
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
116,379
| 3.05506
| 1.27784
| 1.02111
| 1.7378
| 70.08
| -0.2512
| 0.0087
| 0.2598
| 1,180.119
| 0.148364
| -476.21515
| -476.206718
| -476.205774
| -476.248662
| 31.109
|
OCC1OCCN=CO1
|
OCC1OC=NCCO1
| false
|
CCC1CCCCCC1
|
C1=NCCOCO1
| 131.131
| 31.2698
| -0.6201
| 4
| 1
|
5,333
| 6.2509
| 1.57241
| 1.28798
| 1.8907
| 74.03
| -0.1711
| 0.049
| 0.22
| 930.731
| 0.133141
| -342.777931
| -342.770931
| -342.769987
| -342.808912
| 26.964
|
NC1=CN2CCC2=C1
|
Nc1cc2n(c1)CC2
| false
|
CC1CC2CCC2C1
|
c1cc2n(c1)CC2
| 108.144
| 32.5484
| 0.6264
| 2
| 1
|
113,736
| 2.57902
| 1.09159
| 0.90418
| 1.6892
| 80.33
| -0.235
| 0.0183
| 0.2533
| 1,373.5316
| 0.170489
| -399.299581
| -399.289586
| -399.288642
| -399.335093
| 35.984
|
CCN1CC1C(N)C#N
|
CCN1CC1C(N)C#N
| true
|
CCC(C)C1CC1CC
|
C1CN1
| 125.175
| 34.6234
| -0.45862
| 3
| 1
|
18,560
| 3.70262
| 2.00737
| 1.60652
| 1.6695
| 63.79
| -0.2397
| -0.0284
| 0.2113
| 815.6551
| 0.131521
| -383.753169
| -383.746518
| -383.745574
| -383.784349
| 25.483
|
O=C1CC2OCCC12
|
O=C1CC2OCCC12
| true
|
CC1CC2CCCC12
|
O=C1CC2OCCC12
| 112.128
| 27.471
| 0.3643
| 2
| 0
|
19,910
| 4.60891
| 1.56661
| 1.42014
| 2.2272
| 72.17
| -0.2011
| 0.0626
| 0.2637
| 947.8077
| 0.153499
| -343.866516
| -343.859144
| -343.8582
| -343.898295
| 28.75
|
CCN1C2C3NC3C12
|
CCN1C2C3NC3C21
| false
|
CCC1C2C3CC3C12
|
N1C2C1C1NC21
| 110.16
| 30.6677
| -0.5869
| 2
| 1
|
94,417
| 2.58435
| 1.36386
| 1.29491
| 4.529
| 72.33
| -0.2274
| -0.0017
| 0.2257
| 1,091.1677
| 0.147522
| -439.080053
| -439.071661
| -439.070717
| -439.113229
| 30.867
|
CN1CCC11COC1=O
|
CN1CCC12COC2=O
| false
|
CC1CCC12CCC2C
|
O=C1OCC12CCN2
| 127.143
| 30.937
| -0.3825
| 3
| 0
|
9,604
| 3.7516
| 1.39066
| 1.18988
| 3.1783
| 71.82
| -0.2364
| 0.0408
| 0.2772
| 1,043.2754
| 0.139853
| -363.800035
| -363.791042
| -363.790097
| -363.833189
| 32.894
|
CC1(CO)NC1C#C
|
C#CC1NC1(C)CO
| false
|
CCC1CC1(C)CC
|
C1CN1
| 111.144
| 31.2475
| -0.6576
| 2
| 2
|
42,118
| 2.18033
| 1.97528
| 1.16951
| 1.772
| 74.22
| -0.2504
| -0.0114
| 0.2389
| 1,050.0583
| 0.149546
| -439.06502
| -439.057296
| -439.056352
| -439.097093
| 29.891
|
C1OCC=CCN=CO1
|
C1=CCOCOC=NC1
| false
|
C1CCCCCCCC1
|
C1=CCOCOC=NC1
| 127.143
| 34.403
| 0.5752
| 3
| 0
|
37,489
| 3.87705
| 1.95223
| 1.66764
| 1.4359
| 81.22
| -0.2046
| -0.0325
| 0.172
| 847.209
| 0.150726
| -364.689297
| -364.68352
| -364.682576
| -364.718911
| 25.802
|
C1C2C3C4CC=C2C4N13
|
C1=C2C3CN4C2C(C1)C34
| false
|
C1CC2C3C1C1CC3C12
|
C1=C2C3CN4C2C(C1)C34
| 119.167
| 33.962
| 0.6289
| 1
| 0
|
22,269
| 2.9363
| 1.03768
| 0.92974
| 0.7827
| 79.84
| -0.2334
| 0.008
| 0.2414
| 1,357.4532
| 0.167369
| -440.235828
| -440.225404
| -440.22446
| -440.271322
| 38.311
|
CC1CC1(O)C(C)=NO
|
CC(=NO)C1(O)CC1C
| false
|
CCC(C)C1(C)CC1C
|
C1CC1
| 129.159
| 33.6263
| 0.6074
| 3
| 2
|
52,535
| 3.19215
| 0.92229
| 0.72889
| 4.3066
| 85.25
| -0.235
| -0.0133
| 0.2217
| 1,559.451
| 0.14636
| -401.93912
| -401.929077
| -401.928133
| -401.978107
| 33.116
|
CC#CC(=O)N1CCC1
|
CC#CC(=O)N1CCC1
| true
|
CCCC(C)C1CCC1
|
C1CNC1
| 123.155
| 34.647
| 0.242
| 1
| 0
|
9,804
| 3.48457
| 1.42835
| 1.37604
| 2.2508
| 68.24
| -0.2642
| -0.0373
| 0.2269
| 994.5048
| 0.151552
| -384.93852
| -384.929888
| -384.928944
| -384.97153
| 31.91
|
CC1(CC1)C(O)C=O
|
CC1(C(O)C=O)CC1
| false
|
CCC(C)C1(C)CC1
|
C1CC1
| 114.144
| 29.4118
| 0.3463
| 2
| 1
|
37,905
| 3.03746
| 2.11288
| 1.96288
| 0.8848
| 83.66
| -0.2072
| -0.0222
| 0.1851
| 828.3288
| 0.162451
| -348.659595
| -348.653739
| -348.652795
| -348.689243
| 26.444
|
C1C2C3CC=C4C1C2C34
|
C1=C2C3CC4C(C1)C2C34
| false
|
C1CC2C3CC4C1C2C43
|
C1=C2C3CC4C(C1)C2C34
| 118.179
| 34.767
| 1.8284
| 0
| 0
|
19,730
| 4.05683
| 2.5679
| 2.27135
| 1.5913
| 67.01
| -0.2325
| 0.0079
| 0.2405
| 672.5847
| 0.134178
| -346.579663
| -346.574497
| -346.573553
| -346.608517
| 22.636
|
C1C2OC3C2C=CC13
|
C1=CC2C3CC1C2O3
| false
|
C1CC2C3CC1C2C3
|
C1=CC2C3CC1C2O3
| 108.14
| 29.398
| 0.9597
| 1
| 0
|
108,448
| 2.25141
| 1.73862
| 1.23533
| 2.5043
| 72.34
| -0.2221
| -0.0288
| 0.1933
| 1,063.1237
| 0.14635
| -439.043609
| -439.034889
| -439.033945
| -439.077356
| 31.996
|
COC12CNC1CC2=O
|
COC12CNC1CC2=O
| true
|
CCC12CCC1CC2C
|
O=C1CC2NCC12
| 127.143
| 31.1547
| -0.6838
| 3
| 1
|
86,120
| 2.8621
| 1.3124
| 0.92016
| 3.7332
| 83.05
| -0.2349
| 0.019
| 0.2539
| 1,286.6797
| 0.171092
| -403.205228
| -403.19591
| -403.194966
| -403.239639
| 33.921
|
CN1CC(C)=CCC1=O
|
CC1=CCC(=O)N(C)C1
| false
|
CC1CCC(C)C(C)C1
|
O=C1CC=CCN1
| 125.171
| 36.011
| 0.7948
| 1
| 0
|
79,743
| 2.31156
| 1.71195
| 1.32238
| 1.6398
| 84.92
| -0.2142
| 0.0789
| 0.2931
| 1,094.4187
| 0.195545
| -367.17472
| -367.166293
| -367.165349
| -367.207057
| 33.907
|
CC1C2C3CN3CC12C
|
CC1C2C3CN3CC12C
| true
|
CC1C2C3CC3CC12C
|
C1C2CN3CC3C12
| 123.199
| 36.122
| 0.9564
| 1
| 0
|
91,617
| 2.32274
| 2.10507
| 1.50952
| 4.9567
| 59.27
| -0.2619
| 0.0026
| 0.2645
| 886.3893
| 0.114189
| -494.93286
| -494.925962
| -494.925018
| -494.964208
| 26.875
|
OC1CC2OC1C(=O)O2
|
O=C1OC2CC(O)C1O2
| false
|
CC1CC2CC(C)C1C2
|
O=C1OC2CCC1O2
| 130.099
| 25.3768
| -0.9809
| 4
| 1
|
114,965
| 2.92953
| 1.2471
| 1.00263
| 0.4346
| 91.97
| -0.2199
| 0.0266
| 0.2465
| 1,295.687
| 0.207286
| -351.145493
| -351.136814
| -351.13587
| -351.178772
| 34.193
|
CCC1CC=C2CCC12
|
CCC1CC=C2CCC21
| false
|
CCC1CCC2CCC12
|
C1=C2CCC2CC1
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
79,714
| 2.83373
| 1.69437
| 1.35826
| 4.2772
| 70.35
| -0.2352
| 0.0678
| 0.303
| 970.5591
| 0.150228
| -439.021112
| -439.014132
| -439.013187
| -439.051996
| 29.513
|
OC1C2C3NC3C1C2O
|
OC1C2C(O)C1C1NC12
| false
|
CC1C2C(C)C1C1CC12
|
C1C2CC1C1NC21
| 127.143
| 29.7053
| -1.6918
| 3
| 3
|
52,047
| 4.02482
| 0.86459
| 0.75463
| 3.7396
| 72.85
| -0.2786
| -0.0037
| 0.2749
| 1,446.677
| 0.123848
| -434.038613
| -434.029502
| -434.028558
| -434.073956
| 31.381
|
N=COCC1(CN1)C#N
|
N#CC1(COC=N)CN1
| false
|
CCCCC1(CC)CC1
|
C1CN1
| 125.131
| 31.0824
| -0.52435
| 4
| 2
|
74,201
| 2.78167
| 1.38638
| 0.95416
| 0.7376
| 78.36
| -0.2526
| -0.0885
| 0.1641
| 1,191.5648
| 0.135789
| -421.893078
| -421.884694
| -421.88375
| -421.9264
| 30.952
|
CC1=CC(=O)CCC1=O
|
CC1=CC(=O)CCC1=O
| true
|
CC1CCC(C)C(C)C1
|
O=C1C=CC(=O)CC1
| 124.139
| 33.005
| 0.8647
| 2
| 0
|
70,025
| 3.26915
| 1.48778
| 1.32445
| 2.6314
| 77.86
| -0.2152
| 0.0735
| 0.2888
| 1,047.3553
| 0.172983
| -403.110984
| -403.103276
| -403.102332
| -403.142894
| 30.766
|
CC12NC1C1OCCC21
|
CC12NC1C1OCCC12
| false
|
CC12CC1C1CCCC12
|
C1CC2C3NC3C2O1
| 125.171
| 33.1757
| 0.1356
| 2
| 1
|
89,041
| 3.26746
| 0.99549
| 0.87189
| 2.2744
| 72.95
| -0.2254
| 0.0564
| 0.2818
| 1,368.7385
| 0.158346
| -456.351969
| -456.342192
| -456.341247
| -456.388215
| 35.002
|
CN1CC1COC(N)=O
|
CN1CC1COC(N)=O
| true
|
CC(C)CCC1CC1C
|
C1CN1
| 130.147
| 31.9534
| -0.6043
| 3
| 1
|
47,768
| 2.02263
| 1.69681
| 1.23552
| 1.6274
| 74.41
| -0.2434
| -0.0275
| 0.2158
| 1,070.6801
| 0.135615
| -421.811641
| -421.803344
| -421.8024
| -421.844727
| 31.213
|
O=C1CCOCC1C#C
|
C#CC1COCCC1=O
| false
|
CCC1CCCCC1C
|
O=C1CCOCC1
| 124.139
| 32.766
| 0.2252
| 2
| 0
|
51,262
| 5.14301
| 0.93432
| 0.85587
| 3.6767
| 69.85
| -0.2507
| -0.0252
| 0.2255
| 1,317.7673
| 0.123719
| -437.890398
| -437.882526
| -437.881581
| -437.9242
| 28.622
|
O=CCC1=NC2CC2O1
|
O=CCC1=NC2CC2O1
| true
|
CCCC1CC2CC2C1
|
C1=NC2CC2O1
| 125.127
| 31.394
| 0.145
| 3
| 0
|
61,616
| 3.3259
| 0.82018
| 0.7185
| 1.3182
| 85.27
| -0.2559
| 0.0348
| 0.2907
| 1,622.0655
| 0.179763
| -387.038675
| -387.02826
| -387.027316
| -387.074702
| 38.26
|
CC1CC1CC(O)C#C
|
C#CC(O)CC1CC1C
| false
|
CCC(C)CC1CC1C
|
C1CC1
| 124.183
| 36.7278
| 1.0266
| 1
| 1
|
4,964
| 3.22339
| 2.18358
| 1.323
| 2.757
| 77.28
| -0.2452
| -0.015
| 0.2302
| 923.656
| 0.143862
| -326.800565
| -326.793142
| -326.792198
| -326.831991
| 27.97
|
CC1=CC=NC=C1C
|
Cc1ccncc1C
| false
|
CC1CCCCC1C
|
c1ccncc1
| 107.156
| 33.711
| 1.69844
| 1
| 0
|
109,401
| 3.32276
| 1.17921
| 0.91074
| 3.0542
| 70.57
| -0.2569
| 0.0055
| 0.2624
| 1,254.3858
| 0.148576
| -476.222176
| -476.213792
| -476.212848
| -476.255567
| 31.003
|
OCC1=NCCOCO1
|
OCC1=NCCOCO1
| true
|
CCC1CCCCCC1
|
C1=NCCOCO1
| 131.131
| 31.2918
| -0.6185
| 4
| 1
|
54,063
| 2.14668
| 1.13092
| 0.83121
| 3.7026
| 75.86
| -0.2521
| -0.0351
| 0.217
| 1,383.5838
| 0.130541
| -421.818479
| -421.808015
| -421.80707
| -421.855956
| 35.497
|
CC(=O)C(CC=O)C#C
|
C#CC(CC=O)C(C)=O
| false
|
CCCC(CC)C(C)C
| 124.139
| 33.685
| 0.4138
| 2
| 0
|
|
4,101
| 3.527
| 1.92635
| 1.27062
| 1.8423
| 67.98
| -0.2203
| -0.0323
| 0.188
| 911.4061
| 0.120069
| -395.962326
| -395.954718
| -395.953774
| -395.99428
| 28.527
|
NC1=NCCC1=NO
|
NC1=NCCC1=NO
| true
|
CCC1CCCC1C
|
N=C1C=NCC1
| 113.12
| 30.3279
| -0.4225
| 4
| 2
|
5,735
| 3.88315
| 2.07387
| 1.38217
| 1.5633
| 73.47
| -0.1696
| 0.0535
| 0.2231
| 875.8369
| 0.133094
| -342.776524
| -342.769355
| -342.768411
| -342.80813
| 26.939
|
NC1=C2CCN2C=C1
|
Nc1ccn2c1CC2
| false
|
CC1CCC2CCC12
|
c1cc2n(c1)CC2
| 108.144
| 32.5484
| 0.6264
| 2
| 1
|
11,414
| 3.65411
| 1.51194
| 1.21354
| 4.0856
| 67.96
| -0.2432
| 0.0616
| 0.3047
| 1,030.6973
| 0.156119
| -381.180649
| -381.172715
| -381.171771
| -381.213074
| 29.633
|
CCC1CNC(=O)N1
|
CCC1CNC(=O)N1
| true
|
CCC1CCC(C)C1
|
O=C1NCCN1
| 114.148
| 30.6134
| 0.0778
| 1
| 2
|
131,670
| 2.73712
| 1.46621
| 0.96041
| 2.1359
| 71.33
| -0.2354
| -0.0554
| 0.18
| 1,140.4399
| 0.114391
| -453.981126
| -453.973282
| -453.972338
| -454.013833
| 28.811
|
OCC1=CC=NNC1=O
|
O=c1[nH]nccc1CO
| false
|
CCC1CCCCC1C
|
O=c1cccn[nH]1
| 126.115
| 30.7805
| -0.7378
| 3
| 2
|
6,589
| 3.86299
| 1.82039
| 1.56564
| 1.7944
| 67.02
| -0.2517
| 0.0748
| 0.3265
| 860.2554
| 0.154449
| -384.93177
| -384.924517
| -384.923572
| -384.962463
| 29.816
|
OC12CC(O)(C1)CC2
|
OC12CCC(O)(C1)C2
| false
|
CC12CCC(C)(C1)C2
|
C1CC2CC1C2
| 114.144
| 28.3676
| 0.0362
| 2
| 2
|
82,580
| 3.51339
| 1.37225
| 1.20168
| 2.281
| 67.08
| -0.244
| 0.0507
| 0.2947
| 1,041.9428
| 0.13534
| -458.882629
| -458.874966
| -458.874022
| -458.91507
| 29.394
|
OC1C2OC3(COC3)C12
|
OC1C2OC3(COC3)C12
| true
|
CC1C2CC3(CCC3)C12
|
C1C2OC3(COC3)C12
| 128.127
| 27.9198
| -0.8551
| 3
| 1
|
105,602
| 2.17844
| 1.52235
| 1.25735
| 2.6709
| 65.47
| -0.2443
| -0.0542
| 0.1901
| 1,064.3101
| 0.122725
| -475.031244
| -475.022215
| -475.021271
| -475.065736
| 31.304
|
CNC1(COC1=O)C=O
|
CNC1(C=O)COC1=O
| false
|
CCC1(CC)CCC1C
|
O=C1CCO1
| 129.115
| 28.8137
| -1.2997
| 4
| 1
|
12,330
| 2.90928
| 2.28669
| 1.443
| 1.3947
| 62.02
| -0.2385
| -0.0358
| 0.2027
| 852.7341
| 0.118957
| -399.824357
| -399.816816
| -399.815872
| -399.857402
| 26.667
|
CC1N=COCC1=O
|
CC1N=COCC1=O
| true
|
CC1CCCCC1C
|
O=C1CN=COC1
| 113.116
| 28.913
| 0.0025
| 3
| 0
|
51,609
| 4.3747
| 0.77245
| 0.69444
| 2.3027
| 68.94
| -0.2546
| -0.0146
| 0.24
| 1,542.0142
| 0.122463
| -475.043206
| -475.034062
| -475.033117
| -475.079104
| 31.275
|
O=CNC1CC1OC=O
|
O=CNC1CC1OC=O
| true
|
CCCC1CC1CCC
|
C1CC1
| 129.115
| 28.5417
| -0.9537
| 3
| 1
|
64,081
| 3.43027
| 1.2358
| 1.11559
| 3.6252
| 77.93
| -0.2493
| -0.0406
| 0.2087
| 1,145.6858
| 0.147374
| -439.105061
| -439.096381
| -439.095437
| -439.138131
| 33.067
|
CC1(O)COC(=N)C=C1
|
CC1(O)C=CC(=N)OC1
| false
|
CC1CCC(C)(C)CC1
|
N=C1C=CCCO1
| 127.143
| 33.4425
| 0.30107
| 3
| 2
|
71,217
| 2.51028
| 2.06736
| 1.64636
| 1.1997
| 67.87
| -0.2313
| -0.027
| 0.2043
| 867.2109
| 0.125758
| -437.842311
| -437.835588
| -437.834644
| -437.873094
| 27.396
|
OC12CN3C(CC13)C2=O
|
O=C1C2CC3N2CC13O
| false
|
CC1C2CC3C2CC13C
|
O=C1C2CN3C1CC23
| 125.127
| 28.8558
| -1.2433
| 3
| 1
|
40,531
| 4.43082
| 1.03311
| 0.96433
| 1.325
| 86.64
| -0.2125
| 0.0199
| 0.2324
| 1,290.4949
| 0.173064
| -365.982322
| -365.974562
| -365.973618
| -366.014935
| 30.998
|
C1CC1C1=CC2NC2C1
|
C1=C(C2CC2)CC2NC12
| false
|
C1CC1C1CC2CC2C1
|
C1=C(C2CC2)CC2NC12
| 121.183
| 36.1357
| 1.0669
| 1
| 1
|
121,340
| 3.05815
| 0.98532
| 0.81599
| 2.4264
| 69.37
| -0.2692
| 0.0188
| 0.288
| 1,396.4891
| 0.147654
| -476.226039
| -476.216978
| -476.216034
| -476.260849
| 32.001
|
OCCC1OCOC1=N
|
N=C1OCOC1CCO
| false
|
CCCC1CCCC1C
|
N=C1COCO1
| 131.131
| 30.2545
| -0.28103
| 4
| 2
|
18,753
| 2.76301
| 2.17445
| 1.52713
| 1.6584
| 73.58
| -0.2509
| 0.063
| 0.314
| 909.3714
| 0.177959
| -348.974936
| -348.967166
| -348.966221
| -349.006721
| 30.712
|
CC1CC2CC(O)C12
|
CC1CC2CC(O)C12
| true
|
CC1CC2CC(C)C12
|
C1CC2CCC12
| 112.172
| 31.3848
| 1.0232
| 1
| 1
|
79,367
| 3.07998
| 1.4663
| 1.13935
| 1.6578
| 84.26
| -0.2318
| 0.0233
| 0.2551
| 1,106.3199
| 0.146649
| -364.684054
| -364.676141
| -364.675197
| -364.716122
| 31.456
|
CC1C2C3CC2(C#C)N13
|
C#CC12CC3C1C(C)N32
| false
|
CCC12CC3C1C(C)C32
|
C1C2C3CN2C13
| 119.167
| 34.76
| 0.4646
| 1
| 0
|
110,026
| 1.97716
| 1.64221
| 1.01345
| 3.4553
| 76.32
| -0.2577
| 0.0262
| 0.2838
| 1,214.9449
| 0.171257
| -440.305586
| -440.296295
| -440.295351
| -440.339754
| 34.396
|
CCC1C(O)COC1=N
|
CCC1C(=N)OCC1O
| false
|
CCC1C(C)CCC1C
|
N=C1CCCO1
| 129.159
| 33.4665
| 0.38097
| 3
| 2
|
57,866
| 3.08617
| 0.99809
| 0.87234
| 1.973
| 83.47
| -0.2475
| -0.0139
| 0.2336
| 1,427.6986
| 0.181388
| -420.449927
| -420.439367
| -420.438423
| -420.485746
| 37.644
|
CC(C)C(=O)N(C)C=N
|
CC(C)C(=O)N(C)C=N
| true
|
CCC(C)C(C)C(C)C
| 128.175
| 36.3917
| 0.70787
| 2
| 1
|
|
121,980
| 2.24274
| 0.7404
| 0.5794
| 3.1539
| 77.09
| -0.2687
| 0.0068
| 0.2756
| 1,892.0444
| 0.179503
| -461.388039
| -461.377051
| -461.376106
| -461.425898
| 37.708
|
CC(CCCO)OC=O
|
CC(CCCO)OC=O
| true
|
CCCCC(C)CCC
| 132.159
| 32.9308
| 0.3204
| 3
| 1
|
|
122,783
| 5.42325
| 0.56839
| 0.51946
| 1.405
| 73.76
| -0.2741
| -0.0409
| 0.2332
| 2,009.8841
| 0.132632
| -458.945513
| -458.935241
| -458.934297
| -458.982393
| 34.811
|
OCCCOC(=O)C#C
|
C#CC(=O)OCCCO
| false
|
CCCCCC(C)CC
| 128.127
| 31.4948
| -0.4548
| 3
| 1
|
|
103,978
| 2.15792
| 1.77707
| 1.20428
| 3.1424
| 71.08
| -0.2294
| 0.0514
| 0.2808
| 1,066.6424
| 0.158063
| -460.115472
| -460.106608
| -460.105664
| -460.148538
| 34.606
|
OCC1(O)CC2C(O)C12
|
OCC1(O)CC2C(O)C21
| false
|
CCC1(C)CC2C(C)C21
|
C1CC2CC12
| 130.143
| 29.6394
| -1.2796
| 3
| 3
|
97,852
| 5.32435
| 0.66612
| 0.63783
| 1.6746
| 82.24
| -0.2495
| 0.018
| 0.2674
| 1,791.2222
| 0.147822
| -401.935534
| -401.926274
| -401.92533
| -401.972685
| 31.864
|
CCC#CC1COC=N1
|
CCC#CC1COC=N1
| true
|
CCCCC1CCCC1
|
C1=NCCO1
| 123.155
| 36.299
| 0.8269
| 2
| 0
|
72,452
| 2.32422
| 2.15444
| 1.51086
| 2.9475
| 72.49
| -0.2533
| 0.0694
| 0.3227
| 930.1724
| 0.161686
| -423.019469
| -423.01249
| -423.011546
| -423.050268
| 29.637
|
OC12CCC(C1)C1OC21
|
OC12CCC(C1)C1OC12
| false
|
CC12CCC(C1)C1CC12
|
C1CC2CC1C1OC21
| 126.155
| 30.9518
| 0.2986
| 2
| 1
|
56,451
| 2.63195
| 1.23889
| 0.92745
| 2.5667
| 67.29
| -0.2828
| -0.0671
| 0.2157
| 1,215.7398
| 0.111721
| -453.934155
| -453.925413
| -453.924469
| -453.968526
| 30.787
|
OC(C#N)C(=O)C1CN1
|
N#CC(O)C(=O)C1CN1
| false
|
CCC(C)C(C)C1CC1
|
C1CN1
| 126.115
| 28.4175
| -1.58822
| 4
| 2
|
84,881
| 2.14918
| 1.77828
| 1.33556
| 3.08
| 75.12
| -0.2423
| 0.0318
| 0.2742
| 1,057.9346
| 0.17058
| -440.30114
| -440.29213
| -440.291186
| -440.334084
| 34.863
|
CC1N=COCC1(C)O
|
CC1N=COCC1(C)O
| true
|
CC1CCCCC1(C)C
|
C1=NCCCO1
| 129.159
| 34.5298
| 0.1844
| 3
| 1
|
81,591
| 3.38551
| 1.15676
| 1.00325
| 1.4043
| 82.29
| -0.2507
| 0.0759
| 0.3265
| 1,255.2718
| 0.183475
| -387.014564
| -387.006363
| -387.005419
| -387.047537
| 32.709
|
OC1C2CC1C2C1CC1
|
OC1C2CC1C2C1CC1
| true
|
CC1C2CC1C2C1CC1
|
C1CC1C1C2CC1C2
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
18,665
| 3.56666
| 2.37367
| 1.59828
| 1.4704
| 63.05
| -0.2415
| -0.0157
| 0.2258
| 767.9337
| 0.11046
| -378.760636
| -378.75455
| -378.753606
| -378.790769
| 23.822
|
O=C1NC=NC2CC12
|
O=C1NC=NC2CC12
| true
|
CC1CCCC2CC12
|
O=C1NC=NC2CC12
| 110.116
| 28.5297
| -0.467
| 2
| 1
|
33,980
| 2.34832
| 1.74638
| 1.21444
| 5.1634
| 74.5
| -0.2707
| 0.0111
| 0.2819
| 1,030.4587
| 0.124345
| -400.710009
| -400.702404
| -400.70146
| -400.74216
| 29.14
|
N#CC12CC1CC21CO1
|
N#CC12CC1CC21CO1
| true
|
CCC12CC1CC21CC1
|
C1C2CC3(CO3)C12
| 121.139
| 29.453
| 0.68898
| 2
| 0
|
80,871
| 2.55383
| 1.75848
| 1.45108
| 1.3325
| 77.88
| -0.221
| 0.0696
| 0.2905
| 996.235
| 0.172022
| -403.086018
| -403.078196
| -403.077252
| -403.117568
| 32.258
|
CC12CC(C1O)N1CC21
|
CC12CC(C1O)N1CC12
| false
|
CC1C2CC1(C)C1CC21
|
C1C2CC1N1CC21
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
86,123
| 1.99713
| 1.67228
| 1.06953
| 0.2851
| 93.05
| -0.2249
| 0.0278
| 0.2527
| 1,242.0729
| 0.20642
| -351.174665
| -351.16528
| -351.164336
| -351.208779
| 36.2
|
CC1CC(C)=CCC=C1
|
CC1=CCC=CC(C)C1
| false
|
CC1CCCCC(C)C1
|
C1=CCCC=CC1
| 122.211
| 41.295
| 2.9188
| 0
| 0
|
54,484
| 3.41667
| 1.4154
| 1.14373
| 2.0261
| 69.6
| -0.2466
| -0.0089
| 0.2377
| 1,053.4649
| 0.124817
| -437.912153
| -437.904448
| -437.903504
| -437.94432
| 29.941
|
NC(=O)C12CC=CC1O2
|
NC(=O)C12CC=CC1O2
| true
|
CC(C)C12CCCC1C2
|
C1=CC2OC2C1
| 125.127
| 30.5554
| -0.4308
| 2
| 1
|
5,420
| 3.73991
| 2.03045
| 1.31598
| 4.3402
| 58.13
| -0.2242
| -0.0327
| 0.1915
| 834.7848
| 0.085383
| -414.737877
| -414.731312
| -414.730368
| -414.76872
| 23.974
|
O=CN1C=CNC1=O
|
O=Cn1cc[nH]c1=O
| false
|
CCC1CCCC1C
|
O=c1[nH]cc[nH]1
| 112.088
| 27.2012
| -0.7853
| 3
| 1
|
5,867
| 4.02735
| 1.00871
| 0.99054
| 4.4367
| 76.2
| -0.2421
| 0.0263
| 0.2684
| 1,278.0444
| 0.175079
| -345.195733
| -345.185965
| -345.185021
| -345.23028
| 35.563
|
CC(C)(C)NCC#N
|
CC(C)(C)NCC#N
| true
|
CCCCC(C)(C)C
| 112.176
| 33.3687
| 0.89808
| 2
| 1
|
|
48,273
| 2.23125
| 1.14382
| 0.83552
| 3.3482
| 73.93
| -0.2432
| -0.0578
| 0.1854
| 1,369.7443
| 0.134177
| -417.991384
| -417.982146
| -417.981202
| -418.026847
| 32.593
|
O=CC(NC1CC1)C#N
|
N#CC(C=O)NC1CC1
| false
|
CCC(CC)CC1CC1
|
C1CC1
| 124.143
| 31.6227
| -0.17052
| 3
| 1
|
27,761
| 2.26241
| 1.81532
| 1.03296
| 0.4276
| 77.87
| -0.1594
| 0.0521
| 0.2115
| 1,120.1801
| 0.137556
| -417.994027
| -417.985694
| -417.98475
| -418.026725
| 31.571
|
NC1=C2CCN2C(O)=C1
|
Nc1cc(O)n2c1CC2
| false
|
CC1CC(C)C2CCC12
|
c1cc2n(c1)CC2
| 124.143
| 34.2132
| 0.332
| 3
| 2
|
112,972
| 4.76318
| 0.77567
| 0.71089
| 1.501
| 87.29
| -0.2386
| 0.0884
| 0.327
| 1,689.8907
| 0.20537
| -388.270273
| -388.260659
| -388.259714
| -388.305663
| 35.722
|
CCC1CC(O1)C1CC1
|
CCC1CC(C2CC2)O1
| false
|
CCC1CC(C2CC2)C1
|
C1CC(C2CC2)O1
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
4,787
| 6.81667
| 1.25431
| 1.07644
| 2.8398
| 65.22
| -0.172
| 0.0477
| 0.2197
| 1,058.0866
| 0.118707
| -399.809907
| -399.801819
| -399.800875
| -399.842576
| 29.171
|
CNC1=CC(O)=CO1
|
CNc1cc(O)co1
| false
|
CCC1CCC(C)C1
|
c1ccoc1
| 113.116
| 29.9195
| 1.0269
| 3
| 2
|
121,007
| 3.49965
| 0.95499
| 0.83171
| 2.3645
| 73.84
| -0.224
| 0.059
| 0.2831
| 1,438.7577
| 0.159761
| -456.37257
| -456.363403
| -456.362459
| -456.407253
| 33.423
|
CCOC1CN=C(N)O1
|
CCOC1CN=C(N)O1
| true
|
CCCC1CCC(C)C1
|
C1=NCCO1
| 130.147
| 32.9884
| -0.3061
| 4
| 1
|
79,410
| 2.47485
| 1.55463
| 1.47755
| 1.8528
| 67.72
| -0.2487
| 0.0598
| 0.3085
| 984.3
| 0.134485
| -458.880796
| -458.872565
| -458.871621
| -458.912948
| 32.362
|
OC1C2C3CC2(O)C13O
|
OC1C2C3CC2(O)C13O
| true
|
CC1C2C3CC2(C)C13C
|
C1C2C3CC2C13
| 128.127
| 27.5034
| -1.5272
| 3
| 3
|
50,092
| 4.49014
| 0.80326
| 0.75385
| 0.9839
| 78.43
| -0.244
| -0.0389
| 0.2051
| 1,512.6374
| 0.158782
| -419.145627
| -419.136705
| -419.135761
| -419.180374
| 32.319
|
O=CC1CN1CC1CN1
|
O=CC1CN1CC1CN1
| true
|
CCC1CC1CC1CC1
|
C1NC1CN1CC1
| 126.159
| 33.2157
| -1.1587
| 3
| 1
|
129,318
| 3.24892
| 1.3057
| 0.93139
| 0.6731
| 69.37
| -0.2793
| -0.1312
| 0.1481
| 1,130.3337
| 0.075761
| -468.763768
| -468.756234
| -468.75529
| -468.796321
| 26.821
|
N=C1ON=NC(C=O)=C1
|
N=c1cc(C=O)nno1
| false
|
CCC1CCCC(C)C1
|
N=c1ccnno1
| 125.087
| 25.5402
| -0.63843
| 5
| 1
|
46,974
| 3.05486
| 1.74154
| 1.18445
| 4.8364
| 70.06
| -0.222
| 0.008
| 0.2299
| 995.2094
| 0.12738
| -437.94057
| -437.933624
| -437.93268
| -437.972358
| 26.436
|
O=C1OCC2CC=CN12
|
O=C1OCC2CC=CN12
| true
|
CC1CCC2CCCC12
|
O=C1OCC2CC=CN12
| 125.127
| 30.732
| 0.7246
| 2
| 0
|
30,012
| 2.98913
| 1.55695
| 1.05443
| 1.9107
| 87.13
| -0.1855
| 0.0497
| 0.2352
| 1,159.8974
| 0.17395
| -366.059045
| -366.050826
| -366.049882
| -366.092235
| 31.14
|
CN1C=CC2=C1CCC2
|
Cn1ccc2c1CCC2
| false
|
CC1CCC2CCCC12
|
c1cc2c([nH]1)CCC2
| 121.183
| 37.438
| 1.5138
| 1
| 0
|
116,347
| 2.9574
| 1.32041
| 1.01387
| 3.4759
| 74.77
| -0.2403
| 0.0653
| 0.3056
| 1,198.1235
| 0.173323
| -440.25862
| -440.250445
| -440.249501
| -440.291416
| 31.872
|
OCC1OCCC2NC12
|
OCC1OCCC2NC21
| false
|
CCC1CCCC2CC12
|
C1CC2NC2CO1
| 129.159
| 32.1545
| -0.892
| 3
| 2
|
64,533
| 3.98345
| 1.20581
| 1.07226
| 3.195
| 80.01
| -0.2237
| -0.0205
| 0.2032
| 1,153.0087
| 0.158662
| -385.820717
| -385.812723
| -385.811779
| -385.852949
| 31.843
|
CC1(C=O)C2C3CC3C12
|
CC1(C=O)C2C3CC3C21
| false
|
CCC1(C)C2C3CC3C21
|
C1C2C1C1CC21
| 122.167
| 32.748
| 1.0873
| 1
| 0
|
110,784
| 2.66825
| 1.5124
| 1.28346
| 4.4909
| 67.89
| -0.2267
| 0.0469
| 0.2736
| 1,038.9905
| 0.137342
| -455.155304
| -455.147228
| -455.146284
| -455.188092
| 30.359
|
COC1C2NC(=O)NC12
|
COC1C2NC(=O)NC21
| false
|
CCC1C2CC(C)CC12
|
O=C1NC2CC2N1
| 128.131
| 30.0404
| -0.935
| 2
| 2
|
132,949
| 2.38305
| 1.80134
| 1.02688
| 2.3115
| 70.84
| -0.2022
| -0.029
| 0.1732
| 1,051.6166
| 0.102069
| -477.986863
| -477.97945
| -477.978505
| -478.018552
| 28.961
|
NC1=COC=C(F)C1=N
|
N=c1c(N)cocc1F
| false
|
CC1CCCC(C)C1C
|
N=c1ccocc1
| 128.106
| 28.9331
| 0.48037
| 3
| 2
|
36,273
| 4.55056
| 0.99069
| 0.9205
| 4.6977
| 76.19
| -0.2352
| 0.0266
| 0.2619
| 1,262.1394
| 0.136634
| -380.777914
| -380.77025
| -380.769306
| -380.810733
| 29.45
|
N#CCC1C2C3CC3N12
|
N#CCC1C2C3CC3N12
| true
|
CCCC1C2C3CC3C12
|
C1C2C1N1CC21
| 120.155
| 31.54
| 0.35498
| 2
| 0
|
84,587
| 2.45146
| 1.89933
| 1.23528
| 1.4484
| 72.99
| -0.2431
| -0.0379
| 0.2052
| 1,005.6209
| 0.136848
| -418.013313
| -418.00563
| -418.004686
| -418.045787
| 29.043
|
CC1N=CN2CC(=O)C12
|
CC1N=CN2CC(=O)C12
| true
|
CC1CCC2CC(C)C12
|
O=C1CN2C=NCC12
| 124.143
| 33.455
| -0.3299
| 3
| 0
|
78,533
| 2.26109
| 1.5496
| 1.21799
| 1.1317
| 82.82
| -0.2012
| 0.0802
| 0.2815
| 1,148.1167
| 0.180635
| -387.012422
| -387.003207
| -387.002263
| -387.045677
| 36.151
|
CC1C2C3(O)CC3C12C
|
CC1C2C3(O)CC3C12C
| true
|
CC1C2C3(C)CC3C12C
|
C1C2C1C1CC21
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
24,397
| 3.5922
| 1.58626
| 1.12882
| 3.8275
| 81.54
| -0.189
| 0.0002
| 0.1892
| 1,042.8304
| 0.14056
| -380.931257
| -380.924459
| -380.923515
| -380.962283
| 27.411
|
C1CC2=C(C=C1)N=CN2
|
C1=Cc2nc[nH]c2CC1
| false
|
C1CCC2CCCC2C1
|
C1=Cc2nc[nH]c2CC1
| 120.155
| 35.9427
| 1.3691
| 1
| 1
|
74,099
| 2.62842
| 1.6936
| 1.22155
| 4.107
| 75.26
| -0.2283
| -0.0536
| 0.1747
| 1,037.3015
| 0.136768
| -421.834023
| -421.826543
| -421.825599
| -421.865865
| 29.073
|
CC1=CC(=O)C2CC1O2
|
CC1=CC(=O)C2CC1O2
| true
|
CC1CC(C)C2CC1C2
|
O=C1C=CC2CC1O2
| 124.139
| 32.042
| 0.6729
| 2
| 0
|
75,854
| 3.25969
| 1.37932
| 0.98108
| 3.001
| 76.08
| -0.2457
| -0.0503
| 0.1954
| 1,132.8329
| 0.111875
| -416.824262
| -416.815774
| -416.81483
| -416.857562
| 30.519
|
CN1C(=O)CN=C1C#C
|
C#CC1=NCC(=O)N1C
| false
|
CCC1CCC(C)C1C
|
O=C1CN=CN1
| 122.127
| 33.905
| -0.5099
| 2
| 0
|
12,394
| 2.99598
| 2.06648
| 1.2977
| 3.6875
| 72.58
| -0.2317
| 0.0337
| 0.2654
| 964.233
| 0.167729
| -365.116932
| -365.109018
| -365.108074
| -365.149259
| 29.427
|
CN1CCCCC1=O
|
CN1CCCCC1=O
| true
|
CC1CCCCC1C
|
O=C1CCCCN1
| 113.16
| 31.488
| 0.6287
| 1
| 0
|
25,042
| 5.71807
| 1.05236
| 0.88879
| 4.2075
| 80.54
| -0.2333
| -0.0795
| 0.1538
| 1,194.4394
| 0.09237
| -411.833415
| -411.826341
| -411.825397
| -411.865195
| 26.499
|
N=C1NC=C(N=C1)C#N
|
N#Cc1c[nH]c(=N)cn1
| false
|
CCC1CCC(C)CC1
|
N=c1cncc[nH]1
| 120.115
| 29.1574
| -0.23915
| 3
| 2
|
94,682
| 2.42803
| 1.62307
| 1.19601
| 2.1383
| 78.04
| -0.2218
| 0.0672
| 0.289
| 1,124.9367
| 0.181062
| -424.221782
| -424.212467
| -424.211523
| -424.255032
| 36.119
|
CC1COC2(C)CC12O
|
CC1COC2(C)CC12O
| true
|
CC1CCC2(C)CC12C
|
C1CC2CC2O1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
116,992
| 4.80843
| 0.61213
| 0.54672
| 4.7134
| 80.15
| -0.2994
| -0.0939
| 0.2055
| 1,904.7361
| 0.099073
| -436.698167
| -436.688813
| -436.687869
| -436.733795
| 31.257
|
CCOC(=O)C#CC#N
|
CCOC(=O)C#CC#N
| true
|
CCCCC(C)CCC
| 123.111
| 30.022
| 0.07648
| 3
| 0
|
|
37,668
| 3.01971
| 2.39483
| 2.01461
| 1.89
| 75.11
| -0.2233
| 0.0774
| 0.3007
| 781.5511
| 0.153123
| -364.77971
| -364.774421
| -364.773476
| -364.80894
| 24.249
|
C1C2C3C2C2C1C1C3N21
|
C1C2C3C2C2C4C1C3N42
| false
|
C1C2C3C2C2C4C1C3C42
|
C1C2C3C2C2C4C1C3N42
| 119.167
| 31.78
| 0.3171
| 1
| 0
|
41,220
| 2.45503
| 1.86444
| 1.1441
| 3.997
| 76.71
| -0.1917
| -0.0137
| 0.178
| 1,042.8733
| 0.138055
| -417.98324
| -417.975635
| -417.974691
| -418.015488
| 29.226
|
C1NC2C11OC22CNC12
|
C1NC2C13OC21CNC31
| false
|
C1CC23CC4(CCC24)C13
|
C1NC2C13OC21CNC31
| 124.143
| 30.1284
| -1.5486
| 3
| 2
|
127,912
| 3.99534
| 1.20284
| 0.9298
| 3.5876
| 69.01
| -0.2808
| -0.1064
| 0.1744
| 1,169.1314
| 0.087741
| -486.046166
| -486.038058
| -486.037114
| -486.079533
| 28.483
|
CN=C1NC(=O)ON=N1
|
CN=c1nnoc(=O)[nH]1
| false
|
CCC1CCCC(C)C1
|
N=c1nnoc(=O)[nH]1
| 128.091
| 26.4057
| -1.7116
| 5
| 1
|
102,850
| 3.13284
| 0.83519
| 0.7088
| 1.4643
| 73.85
| -0.2566
| -0.0349
| 0.2217
| 1,547.2109
| 0.144194
| -439.095863
| -439.085421
| -439.084477
| -439.133178
| 34.843
|
COC(CC=O)CC#N
|
COC(CC#N)CC=O
| false
|
CCCC(CC)CCC
| 127.143
| 31.708
| 0.50408
| 3
| 0
|
|
54,317
| 2.58956
| 1.5027
| 1.07912
| 1.5118
| 72.08
| -0.2479
| 0.0108
| 0.2587
| 1,120.9244
| 0.149456
| -435.246894
| -435.23828
| -435.237336
| -435.280427
| 32.494
|
NC(=O)C1(CN1)C1CN1
|
NC(=O)C1(C2CN2)CN1
| false
|
CC(C)C1(C2CC2)CC1
|
C1NC1C1CN1
| 127.147
| 31.7188
| -2.2145
| 3
| 3
|
131,772
| 3.27936
| 1.42431
| 1.06529
| 4.7531
| 70.99
| -0.2583
| 0.0016
| 0.2599
| 1,087.0818
| 0.126314
| -434.021198
| -434.013687
| -434.012743
| -434.053881
| 27.74
|
OCC1CC2=CN=NN12
|
OCC1Cc2cnnn21
| false
|
CCC1CC2CCCC12
|
c1nnn2c1CC2
| 125.131
| 29.8488
| -0.6324
| 4
| 1
|
5,903
| 3.90792
| 1.25429
| 1.20342
| 0.1669
| 79.54
| -0.2575
| 0.0377
| 0.2952
| 1,082.9212
| 0.149583
| -310.609538
| -310.599995
| -310.599051
| -310.642967
| 35.698
|
CC(C)(CC#C)C#C
|
C#CCC(C)(C)C#C
| false
|
CCCC(C)(C)CC
| 106.168
| 36.064
| 1.6691
| 0
| 0
|
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