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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
7,457
| 2.81139
| 1.34244
| 1.13986
| 1.477
| 81.16
| -0.2591
| 0.067
| 0.3261
| 1,222.0303
| 0.220836
| -351.419634
| -351.408941
| -351.407996
| -351.454454
| 39.778
|
CC(C)C(O)C(C)C
|
CC(C)C(O)C(C)C
| true
|
CC(C)C(C)C(C)C
| 116.204
| 35.6828
| 1.6593
| 1
| 1
|
|
91,738
| 3.17395
| 1.338
| 1.25667
| 1.9766
| 76.34
| -0.2463
| 0.0767
| 0.3231
| 1,107.9349
| 0.185242
| -424.244653
| -424.236803
| -424.235859
| -424.276736
| 32.054
|
CC1CC2OC1CC2O
|
CC1CC2OC1CC2O
| true
|
CC1CC2CC1CC2C
|
C1CC2CCC1O2
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
105,989
| 2.61828
| 1.55303
| 1.18615
| 0.2701
| 86.21
| -0.2122
| 0.0874
| 0.2996
| 1,146.7202
| 0.181084
| -349.857048
| -349.848375
| -349.847431
| -349.890182
| 33.83
|
CCC12C3C4C3C1(C)C24
|
CCC12C3C4C3C1(C)C42
| false
|
CCC12C3C4C3C1(C)C42
|
C12C3C1C1C2C31
| 120.195
| 34.791
| 1.9083
| 0
| 0
|
128,026
| 5.04559
| 0.95307
| 0.80563
| 3.863
| 74.88
| -0.2402
| -0.0223
| 0.2179
| 1,369.4205
| 0.113391
| -450.124825
| -450.116662
| -450.115717
| -450.158468
| 28.649
|
CN=CNC1=NC=NO1
|
CN=CNc1ncno1
| false
|
CCCCC1CCCC1
|
c1ncon1
| 126.119
| 32.3367
| 0.1396
| 4
| 1
|
74,005
| 2.40986
| 1.54253
| 1.15925
| 0.2621
| 93.69
| -0.2106
| 0.0284
| 0.2389
| 1,196.911
| 0.205992
| -351.156631
| -351.147581
| -351.146637
| -351.189735
| 35.719
|
CC1=C2CCC2(C)CC1
|
CC1=C2CCC2(C)CC1
| true
|
CC1CCC2(C)CCC12
|
C1=C2CCC2CC1
| 122.211
| 39.275
| 2.8968
| 0
| 0
|
54,440
| 3.51487
| 1.21017
| 1.0411
| 3.41
| 70.25
| -0.2572
| -0.0453
| 0.2119
| 1,145.5462
| 0.122296
| -437.8865
| -437.878117
| -437.877173
| -437.919942
| 30.745
|
CC(=O)C12CN1C(=O)C2
|
CC(=O)C12CC(=O)N1C2
| false
|
CC1CC2(C(C)C)CC12
|
O=C1CC2CN12
| 125.127
| 29.742
| -0.4399
| 2
| 0
|
112,870
| 3.25342
| 1.10649
| 0.88321
| 5.1868
| 76.06
| -0.2497
| 0.0229
| 0.2727
| 1,336.6997
| 0.172431
| -440.342438
| -440.333546
| -440.332602
| -440.376123
| 33.723
|
CC1CC(CO)C(=O)N1
|
CC1CC(CO)C(=O)N1
| true
|
CCC1CC(C)CC1C
|
O=C1CCCN1
| 129.159
| 32.7975
| -0.4967
| 2
| 2
|
113,534
| 3.91436
| 0.96917
| 0.86707
| 3.446
| 62.56
| -0.2808
| -0.022
| 0.2588
| 1,294.163
| 0.111257
| -494.885172
| -494.876873
| -494.875929
| -494.918835
| 29.561
|
OCC1OC11COC1=O
|
O=C1OCC12OC2CO
| false
|
CCC1CC12CCC2C
|
O=C1OCC12CO2
| 130.099
| 25.6488
| -1.3269
| 4
| 1
|
9,913
| 4.49236
| 0.97294
| 0.92119
| 0.8418
| 79.87
| -0.2491
| 0.0853
| 0.3344
| 1,390.4564
| 0.198321
| -350.193179
| -350.183444
| -350.1825
| -350.228029
| 35.223
|
CCOCC1(C)CC1
|
CCOCC1(C)CC1
| true
|
CCCCC1(C)CC1
|
C1CC1
| 114.188
| 33.834
| 1.823
| 1
| 0
|
35,936
| 2.3159
| 1.52359
| 1.29078
| 3.3812
| 76.74
| -0.2521
| 0.0011
| 0.2533
| 1,070.1772
| 0.149092
| -401.960346
| -401.952171
| -401.951227
| -401.99326
| 30.81
|
N#CC1CC=CCCO1
|
N#CC1CC=CCCO1
| true
|
CCC1CCCCCC1
|
C1=CCCOCC1
| 123.155
| 33.727
| 1.24518
| 2
| 0
|
59,655
| 2.23964
| 1.26603
| 1.01224
| 1.3454
| 88.83
| -0.2507
| 0.0739
| 0.3246
| 1,350.1784
| 0.226808
| -389.496104
| -389.485445
| -389.484501
| -389.530927
| 41.088
|
CC(C)C1CCC1(C)O
|
CC(C)C1CCC1(C)O
| true
|
CC(C)C1CCC1(C)C
|
C1CCC1
| 128.215
| 38.1858
| 1.8034
| 1
| 1
|
22,714
| 4.58678
| 0.96618
| 0.87899
| 2.6654
| 73.8
| -0.2566
| -0.0266
| 0.23
| 1,256.4287
| 0.100604
| -432.782209
| -432.774354
| -432.77341
| -432.814824
| 29.293
|
ON=C1CC2(NC12)C#N
|
N#CC12CC(=NO)C1N2
| false
|
CCC1CC2(CC)CC12
|
N=C1CC2NC12
| 123.115
| 29.1062
| -0.54552
| 4
| 2
|
129,084
| 3.14099
| 1.53538
| 1.14829
| 2.8476
| 66.6
| -0.2864
| -0.112
| 0.1744
| 988.5749
| 0.076991
| -468.76683
| -468.759569
| -468.758625
| -468.799309
| 26.117
|
N=C1C=NOC(=O)C=N1
|
N=c1cnoc(=O)cn1
| false
|
CC1CCCC(C)CC1
|
N=c1cnoc(=O)cn1
| 125.087
| 26.4227
| -1.09073
| 5
| 1
|
29,792
| 2.49446
| 1.53918
| 0.96083
| 1.9247
| 68.51
| -0.1718
| 0.0455
| 0.2172
| 1,162.3343
| 0.122819
| -475.03374
| -475.024219
| -475.023275
| -475.067775
| 34.45
|
CN1C=C(O)C(O)=C1O
|
Cn1cc(O)c(O)c1O
| false
|
CC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 129.115
| 30.4074
| 0.1419
| 4
| 3
|
65,916
| 2.8256
| 1.26841
| 1.10409
| 1.5469
| 84.97
| -0.2411
| 0.0826
| 0.3237
| 1,236.7841
| 0.206016
| -388.26756
| -388.258421
| -388.257477
| -388.301528
| 34.929
|
CC1(CCC1)C1CCO1
|
CC1(C2CCO2)CCC1
| false
|
CC1(C2CCC2)CCC1
|
C1CC(C2CCO2)C1
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
74,280
| 2.42221
| 1.33244
| 1.07845
| 1.2304
| 89.02
| -0.2349
| 0.0265
| 0.2614
| 1,274.8553
| 0.20502
| -388.312393
| -388.302751
| -388.301807
| -388.346039
| 37.386
|
CC1=CC(C)(C)COC1
|
CC1=CC(C)(C)COC1
| true
|
CC1CCCC(C)(C)C1
|
C1=CCOCC1
| 126.199
| 38.357
| 1.9891
| 1
| 0
|
25,304
| 3.26256
| 1.39094
| 0.97518
| 0.8979
| 72.21
| -0.2326
| -0.102
| 0.1306
| 1,116.1701
| 0.101331
| -436.742131
| -436.73456
| -436.733616
| -436.774961
| 27.406
|
O=CC(=O)N1C=CC=C1
|
O=CC(=O)n1cccc1
| false
|
CCC(C)C1CCCC1
|
c1cc[nH]c1
| 123.111
| 31.1225
| 0.3272
| 3
| 0
|
51,685
| 4.13861
| 0.98686
| 0.92047
| 0.9646
| 70.89
| -0.2627
| 0.0086
| 0.2713
| 1,271.5813
| 0.137333
| -455.190239
| -455.181838
| -455.180894
| -455.224649
| 30.273
|
N=C1CC(CO1)NC=O
|
N=C1CC(NC=O)CO1
| false
|
CCCC1CCC(C)C1
|
N=C1CCCO1
| 128.131
| 31.2834
| -0.50143
| 3
| 2
|
75,575
| 2.25118
| 1.45073
| 1.0828
| 0.2287
| 93.54
| -0.2201
| 0.0249
| 0.245
| 1,251.1965
| 0.207442
| -351.169491
| -351.160509
| -351.159565
| -351.203103
| 35.311
|
CC1=CCCCC=CC1
|
CC1=CCCCC=CC1
| true
|
CC1CCCCCCC1
|
C1=CCCCC=CC1
| 122.211
| 41.365
| 3.0629
| 0
| 0
|
49,794
| 2.4508
| 1.57948
| 1.03224
| 3.362
| 72.76
| -0.2505
| -0.0267
| 0.2238
| 1,116.807
| 0.124054
| -437.905029
| -437.896784
| -437.89584
| -437.939535
| 29.419
|
N=C1OCC=CC1C=O
|
N=C1OCC=CC1C=O
| true
|
CCC1CCCCC1C
|
N=C1CC=CCO1
| 125.127
| 32.3727
| 0.36517
| 3
| 1
|
119,289
| 2.40886
| 1.1983
| 0.95005
| 3.4412
| 80.09
| -0.2737
| 0.0188
| 0.2925
| 1,336.566
| 0.169686
| -403.149494
| -403.139877
| -403.138933
| -403.184419
| 34.836
|
CCOC1(CCC1)C#N
|
CCOC1(C#N)CCC1
| false
|
CCCC1(CC)CCC1
|
C1CCC1
| 125.171
| 33.821
| 1.46918
| 2
| 0
|
17,066
| 3.99201
| 1.54767
| 1.31703
| 2.1711
| 61.59
| -0.2373
| 0.0582
| 0.2955
| 954.6529
| 0.12876
| -420.778479
| -420.770784
| -420.76984
| -420.810674
| 28.263
|
COC1C2OC1C2O
|
COC1C2OC1C2O
| true
|
CCC1C2CC1C2C
|
C1C2CC1O2
| 116.116
| 25.4648
| -0.8567
| 3
| 1
|
123,577
| 3.96853
| 1.62268
| 1.25704
| 1.0815
| 74.17
| -0.2139
| 0.0192
| 0.2331
| 960.4199
| 0.128769
| -396.916825
| -396.910489
| -396.909545
| -396.947299
| 26.015
|
C1C2CC3=NNC=C3N12
|
c1[nH]nc2c1N1CC1C2
| false
|
C1CC2CC3CC3C2C1
|
c1[nH]nc2c1N1CC1C2
| 121.143
| 33.4257
| 0.1544
| 2
| 1
|
82,412
| 2.45284
| 1.8426
| 1.21309
| 4.6381
| 67.97
| -0.2676
| 0.0119
| 0.2795
| 1,022.8526
| 0.136174
| -458.985824
| -458.977912
| -458.976968
| -459.018586
| 29.592
|
CC1C2OC2COC1=O
|
CC1C(=O)OCC2OC21
| false
|
CC1CCC2CC2C1C
|
O=C1CC2OC2CO1
| 128.127
| 28.784
| -0.0533
| 3
| 0
|
128,694
| 2.64905
| 1.63235
| 1.01645
| 4.5493
| 78.93
| -0.1961
| -0.014
| 0.1822
| 1,123.5033
| 0.126233
| -434.068241
| -434.060225
| -434.059281
| -434.100824
| 30.048
|
COC1=NNC=CC1=N
|
COc1n[nH]ccc1=N
| false
|
CCC1CCCCC1C
|
N=c1cc[nH]nc1
| 125.131
| 30.9944
| -0.10223
| 3
| 2
|
67,341
| 2.80324
| 1.95458
| 1.34913
| 2.9821
| 76.01
| -0.2396
| -0.0231
| 0.2165
| 959.1864
| 0.14852
| -401.908175
| -401.900807
| -401.899863
| -401.939871
| 29.3
|
CC12C3CN1C3CC2=O
|
CC12C(=O)CC3C1CN32
| false
|
CC1CC2C3CC2C13C
|
O=C1CC2C3CN2C13
| 123.155
| 32.013
| 0.0319
| 2
| 0
|
64,574
| 2.65502
| 1.51246
| 1.25611
| 3.9936
| 67.56
| -0.2433
| -0.0573
| 0.186
| 1,015.9511
| 0.110809
| -457.754955
| -457.746975
| -457.746031
| -457.787591
| 29.759
|
OC1(C=O)C2CC2C1=O
|
O=CC1(O)C(=O)C2CC21
| false
|
CCC1(C)C(C)C2CC21
|
O=C1CC2CC12
| 126.111
| 27.6178
| -0.8648
| 3
| 1
|
110,103
| 1.71605
| 1.34852
| 0.95418
| 1.3908
| 86.91
| -0.216
| 0.0721
| 0.2881
| 1,410.0091
| 0.214442
| -405.520912
| -405.509608
| -405.508664
| -405.557295
| 41.217
|
CCN1C(CO)C1(C)C
|
CCN1C(CO)C1(C)C
| true
|
CCC1C(CC)C1(C)C
|
C1CN1
| 129.203
| 37.3328
| 0.4614
| 2
| 1
|
115,163
| 2.47853
| 1.3405
| 1.06159
| 0.9361
| 71.17
| -0.259
| -0.0387
| 0.2203
| 1,196.6087
| 0.157966
| -460.182956
| -460.173862
| -460.172918
| -460.216973
| 33.61
|
CCC1OCC(=O)C1O
|
CCC1OCC(=O)C1O
| true
|
CCC1CCC(C)C1C
|
O=C1CCOC1
| 130.143
| 31.0448
| -0.2748
| 3
| 1
|
63,666
| 3.38701
| 0.90382
| 0.87152
| 3.1966
| 80.22
| -0.2642
| 0.0118
| 0.276
| 1,435.0911
| 0.168457
| -403.140542
| -403.130535
| -403.129591
| -403.175998
| 36.247
|
CC1(C)CC1OCC#N
|
CC1(C)CC1OCC#N
| true
|
CCCCC1CC1(C)C
|
C1CC1
| 125.171
| 33.751
| 1.32508
| 2
| 0
|
88,058
| 2.23332
| 1.34682
| 1.03079
| 2.0554
| 80.88
| -0.2417
| -0.0284
| 0.2134
| 1,243.5498
| 0.169576
| -403.125568
| -403.116289
| -403.115345
| -403.160503
| 33.955
|
CC1NC11CCC1C=O
|
CC1NC12CCC2C=O
| false
|
CCC1CCC12CC2C
|
C1CC2(C1)CN2
| 125.171
| 34.1167
| 0.3258
| 2
| 1
|
1,053
| 7.9364
| 2.20291
| 1.74328
| 0.2234
| 51.5
| -0.2226
| 0.0234
| 0.246
| 681.0569
| 0.091378
| -360.53692
| -360.530866
| -360.529922
| -360.566989
| 21.224
|
COC1=NC=CO1
|
COc1ncco1
| false
|
CCC1CCCC1
|
c1cocn1
| 99.089
| 23.055
| 0.6832
| 3
| 0
|
28,722
| 5.58519
| 0.93514
| 0.80505
| 6.5856
| 77.02
| -0.1994
| 0.0004
| 0.1998
| 1,368.7567
| 0.125035
| -434.13251
| -434.123751
| -434.122807
| -434.166912
| 30.995
|
CC1=NC=C(NC=O)N1
|
Cc1ncc(NC=O)[nH]1
| false
|
CCCC1CCC(C)C1
|
c1c[nH]cn1
| 125.131
| 33.0114
| 0.28642
| 2
| 2
|
3,984
| 6.13298
| 0.79579
| 0.7401
| 2.2509
| 69.61
| -0.2463
| -0.0258
| 0.2205
| 1,466.419
| 0.138576
| -400.973076
| -400.963491
| -400.962547
| -401.008934
| 32.368
|
CC(CCC=O)=NO
|
CC(CCC=O)=NO
| true
|
CCCCC(C)CC
| 115.132
| 30.1935
| 0.8156
| 3
| 1
|
|
44,271
| 3.23042
| 1.52021
| 1.2272
| 2.6103
| 57.82
| -0.2654
| -0.0661
| 0.1994
| 959.7963
| 0.089303
| -493.722563
| -493.71563
| -493.714685
| -493.754526
| 25.356
|
O=C1OC2C1OCC2=O
|
O=C1COC2C(=O)OC12
| false
|
CC1CC2C(C)CCC12
|
O=C1COC2C(=O)OC12
| 128.083
| 24.627
| -1.1203
| 4
| 0
|
79,515
| 3.18892
| 1.62197
| 1.28151
| 2.4341
| 72.37
| -0.2368
| -0.0221
| 0.2147
| 985.8085
| 0.137645
| -421.799636
| -421.792679
| -421.791735
| -421.83103
| 27.842
|
OC1C2C3CC2C3C1=O
|
O=C1C(O)C2C3CC2C13
| false
|
CC1C(C)C2C3CC2C13
|
O=C1CC2C3CC2C13
| 124.139
| 29.5908
| -0.1879
| 2
| 1
|
24,909
| 4.95925
| 1.34946
| 1.06781
| 3.7277
| 68.99
| -0.2064
| 0.0049
| 0.2114
| 1,037.2067
| 0.104015
| -432.898393
| -432.891741
| -432.890797
| -432.929487
| 25.938
|
N=C1CC2=C(NC=N2)O1
|
N=C1Cc2nc[nH]c2O1
| false
|
CC1CC2CCCC2C1
|
N=C1Cc2nc[nH]c2O1
| 123.115
| 30.6464
| 0.32187
| 3
| 2
|
20,482
| 3.7323
| 2.00262
| 1.31886
| 3.3544
| 56.63
| -0.227
| -0.0914
| 0.1356
| 814.5421
| 0.059975
| -450.577972
| -450.571292
| -450.570348
| -450.609478
| 22.5
|
C1OC2=C(O1)N=NO2
|
C1Oc2nnoc2O1
| false
|
C1CC2CCCC2C1
|
C1Oc2nnoc2O1
| 114.06
| 20.421
| -0.2017
| 5
| 0
|
76,381
| 2.49122
| 1.19565
| 1.14335
| 5.4338
| 72.27
| -0.2426
| 0.0265
| 0.2691
| 1,198.5324
| 0.15977
| -456.366458
| -456.356941
| -456.355997
| -456.400446
| 35.691
|
CC1C([NH3+])C1(N)C([O-])=O
|
CC1C([NH3+])C1(N)C(=O)[O-]
| false
|
CC(C)C1(C)C(C)C1C
|
C1CC1
| 130.147
| 27.7655
| -3.306
| 3
| 2
|
62,536
| 2.70472
| 1.30465
| 1.08906
| 1.237
| 75.52
| -0.2379
| -0.0328
| 0.2051
| 1,150.4359
| 0.131779
| -421.796178
| -421.786603
| -421.785658
| -421.830505
| 35.282
|
CC1(O)C(CC1=O)C#C
|
C#CC1CC(=O)C1(C)O
| false
|
CCC1CC(C)C1(C)C
|
O=C1CCC1
| 124.139
| 32.5708
| -0.0404
| 2
| 1
|
84,862
| 2.56486
| 1.66867
| 1.07561
| 3.2479
| 81.98
| -0.2182
| -0.0282
| 0.19
| 1,117.8433
| 0.148916
| -401.987308
| -401.978875
| -401.977931
| -402.02092
| 31.2
|
CN1C=CCC=CC1=O
|
CN1C=CCC=CC1=O
| true
|
CC1CCCCCC1C
|
O=C1C=CCC=CN1
| 123.155
| 35.667
| 0.9184
| 1
| 0
|
81,789
| 2.1323
| 1.92752
| 1.22645
| 2.8813
| 71.74
| -0.2345
| 0.0651
| 0.2996
| 1,047.2022
| 0.146584
| -439.014952
| -439.006527
| -439.005583
| -439.047686
| 32.379
|
CC12NC1C(O)C21CO1
|
CC12NC1C(O)C21CO1
| true
|
CC1C2CC2(C)C12CC2
|
C1OC12CC1NC12
| 127.143
| 30.0185
| -1.1396
| 3
| 2
|
61,105
| 2.45141
| 1.24649
| 1.03251
| 6.6505
| 72.4
| -0.2862
| -0.018
| 0.2682
| 1,165.2566
| 0.09875
| -395.698317
| -395.688818
| -395.687874
| -395.732738
| 33.542
|
NC(CC#N)(C#C)C#N
|
C#CC(N)(C#N)CC#N
| false
|
CCCC(C)(CC)CC
| 119.127
| 31.5944
| -0.24564
| 3
| 1
|
|
43,173
| 2.20458
| 1.78152
| 1.73951
| 2.7735
| 73.96
| -0.2079
| -0.0106
| 0.1973
| 948.4965
| 0.16387
| -419.213965
| -419.206707
| -419.205763
| -419.24541
| 29.397
|
O=C1C2CCNC1CN2
|
O=C1C2CCNC1CN2
| true
|
CC1C2CCCC1CC2
|
O=C1C2CCNC1CN2
| 126.159
| 33.2054
| -1.1108
| 3
| 2
|
126,383
| 2.76858
| 1.48169
| 0.97658
| 1.3553
| 75.41
| -0.2584
| -0.086
| 0.1724
| 1,166.477
| 0.123976
| -434.051266
| -434.043033
| -434.042089
| -434.084778
| 29.933
|
CCC1=NC=NOC1=N
|
CCc1ncnoc1=N
| false
|
CCC1CCCCC1C
|
N=c1cncno1
| 125.131
| 29.5307
| 0.11147
| 4
| 1
|
130,242
| 3.26962
| 1.48989
| 1.02417
| 2.1096
| 65.67
| -0.2383
| -0.0609
| 0.1773
| 1,057.8027
| 0.090253
| -486.079788
| -486.072106
| -486.071162
| -486.112098
| 28.864
|
NC1=NOC(=N)NC1=O
|
N=c1[nH]c(=O)c(N)no1
| false
|
CC1CCC(C)C(C)C1
|
N=c1[nH]c(=O)cno1
| 128.091
| 27.3908
| -1.57543
| 5
| 3
|
49,591
| 2.85514
| 1.4472
| 1.16242
| 3.0907
| 78.37
| -0.24
| -0.0152
| 0.2248
| 1,093.4126
| 0.160644
| -385.875445
| -385.867902
| -385.866958
| -385.90774
| 30.01
|
O=CC1C2CC2C2CC12
|
O=CC1C2CC2C2CC12
| true
|
CCC1C2CC2C2CC12
|
C1C2CC2C2CC12
| 122.167
| 32.748
| 1.0873
| 1
| 0
|
98,569
| 4.13121
| 1.02168
| 0.83445
| 1.5328
| 76.36
| -0.2204
| -0.0241
| 0.1963
| 1,378.4626
| 0.149686
| -435.318187
| -435.30919
| -435.308245
| -435.352605
| 31.857
|
CNC(=O)C1=NCCN1
|
CNC(=O)C1=NCCN1
| true
|
CCC(C)C1CCCC1
|
C1=NCCN1
| 127.147
| 34.3714
| -1.2659
| 3
| 2
|
107,988
| 2.86087
| 1.457
| 1.28849
| 1.9133
| 81.4
| -0.222
| 0.0801
| 0.3021
| 1,106.2942
| 0.183509
| -387.048825
| -387.040815
| -387.039871
| -387.081378
| 31.796
|
CCC12OC3C1CCC23
|
CCC12OC3C1CCC32
| false
|
CCC12CC3C1CCC32
|
C1CC2C3OC2C13
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
19,726
| 3.95823
| 2.36768
| 2.18996
| 1.1993
| 61.73
| -0.246
| 0.0862
| 0.3322
| 691.9173
| 0.13383
| -383.71879
| -383.713344
| -383.7124
| -383.748006
| 23.044
|
C1OC2CC1C1OC21
|
C1OC2CC1C1OC21
| true
|
C1CC2CC1C1CC21
|
C1OC2CC1C1OC21
| 112.128
| 26.508
| 0.1725
| 2
| 0
|
96,510
| 2.36221
| 1.57713
| 1.09048
| 3.3037
| 71.63
| -0.244
| -0.0306
| 0.2134
| 1,139.4166
| 0.159488
| -460.16931
| -460.160531
| -460.159586
| -460.203096
| 32.153
|
CC1COCOCC1=O
|
CC1COCOCC1=O
| true
|
CC1CCCCCC1C
|
O=C1CCOCOC1
| 130.143
| 30.942
| 0.1959
| 3
| 0
|
57,948
| 3.22685
| 1.01048
| 0.78318
| 2.2382
| 81.64
| -0.2372
| 0.0138
| 0.251
| 1,476.1129
| 0.169888
| -436.514543
| -436.50378
| -436.502835
| -436.551525
| 37.11
|
CN(C)C(=O)NC(C)=N
|
CC(=N)NC(=O)N(C)C
| false
|
CC(C)CC(C)C(C)C
| 129.163
| 35.6194
| 0.25477
| 2
| 2
|
|
33,015
| 5.03491
| 0.90019
| 0.77106
| 3.4465
| 81.79
| -0.2476
| -0.0176
| 0.23
| 1,457.6374
| 0.149146
| -401.994812
| -401.986436
| -401.985492
| -402.029185
| 30.059
|
COCC1=CC=NC=C1
|
COCc1ccncc1
| false
|
CCCC1CCCCC1
|
c1ccncc1
| 123.155
| 34.95
| 1.228
| 2
| 0
|
19,670
| 4.90906
| 1.83274
| 1.7135
| 1.7583
| 69.88
| -0.2297
| 0.0272
| 0.2569
| 788.6831
| 0.119425
| -325.406282
| -325.399984
| -325.39904
| -325.436457
| 25.331
|
C#CC1C2C3CN1C23
|
C#CC1C2C3CN1C32
| false
|
CCC1C2CC3C1C23
|
C1C2C3CN1C23
| 105.14
| 30.095
| -0.068
| 1
| 0
|
52,689
| 2.96104
| 0.88036
| 0.71018
| 1.8237
| 87.74
| -0.2369
| 0.0551
| 0.292
| 1,640.7986
| 0.180628
| -387.054804
| -387.0443
| -387.043356
| -387.092648
| 36.303
|
CC#CC(C)C1CCO1
|
CC#CC(C)C1CCO1
| true
|
CCCC(C)C1CCC1
|
C1COC1
| 124.183
| 36.971
| 1.4347
| 1
| 0
|
1,878
| 5.8367
| 2.25619
| 1.73848
| 2.9586
| 50.43
| -0.2728
| 0.0037
| 0.2765
| 698.5175
| 0.101746
| -381.635881
| -381.629515
| -381.628571
| -381.666299
| 22.667
|
CC1OCC(=O)O1
|
CC1OCC(=O)O1
| true
|
CC1CCC(C)C1
|
O=C1COCO1
| 102.089
| 21.506
| -0.0942
| 3
| 0
|
73,701
| 2.72693
| 1.91903
| 1.32826
| 0.9953
| 74.49
| -0.2382
| 0.074
| 0.3122
| 981.8984
| 0.160333
| -422.961188
| -422.953912
| -422.952968
| -422.992448
| 29.658
|
CC12COCC3C1OC23
|
CC12COCC3C1OC32
| false
|
CC12CCCC3C1CC32
|
C1OCC2C3OC2C13
| 126.155
| 31.077
| 0.4201
| 2
| 0
|
111,867
| 2.37999
| 1.50287
| 1.17051
| 3.3528
| 70.35
| -0.2392
| 0.0637
| 0.3029
| 1,108.5945
| 0.159292
| -460.131853
| -460.123161
| -460.122217
| -460.165529
| 32.916
|
OCC1C2OCCC12O
|
OCC1C2OCCC12O
| true
|
CCC1C2CCCC12C
|
C1CC2CC2O1
| 130.143
| 29.8826
| -0.8715
| 3
| 2
|
92,058
| 2.86409
| 1.53221
| 1.08764
| 3.7236
| 76.41
| -0.2172
| 0.0332
| 0.2504
| 1,122.4644
| 0.161313
| -419.227032
| -419.218873
| -419.217929
| -419.259632
| 32.028
|
CC1NC2CC2NC1=O
|
CC1NC2CC2NC1=O
| true
|
CC1CC2CC2CC1C
|
O=C1CNC2CC2N1
| 126.159
| 32.9334
| -0.7648
| 2
| 2
|
130,405
| 3.03603
| 1.33527
| 0.95128
| 5.8435
| 67.96
| -0.1925
| 0.0273
| 0.2198
| 1,175.832
| 0.126044
| -471.209154
| -471.200398
| -471.199454
| -471.242409
| 32.363
|
[NH3+]CC1=C([O-])C(O)=NN1
|
[NH3+]Cc1[nH]nc(O)c1[O-]
| false
|
CCC1CCC(C)C1C
|
c1cn[nH]c1
| 129.119
| 26.2906
| -2.0692
| 3
| 3
|
132,975
| 3.28241
| 1.42093
| 0.99788
| 7.5185
| 67.68
| -0.2418
| -0.0307
| 0.211
| 1,092.0716
| 0.101371
| -478.029557
| -478.021823
| -478.020879
| -478.062604
| 27.725
|
CN1C=CC(=O)N=C1F
|
Cn1ccc(=O)nc1F
| false
|
CC1CCC(C)C(C)C1
|
O=c1cc[nH]cn1
| 128.106
| 29.436
| -0.0806
| 3
| 0
|
55,506
| 3.59011
| 0.9895
| 0.77977
| 3.0036
| 68.89
| -0.2538
| -0.0647
| 0.189
| 1,398.2513
| 0.12331
| -471.279085
| -471.269446
| -471.268502
| -471.314449
| 33.869
|
CC(=O)C(=N)NC(N)=O
|
CC(=O)C(=N)NC(N)=O
| true
|
CC(C)CC(C)C(C)C
| 129.119
| 31.1268
| -0.77903
| 3
| 3
|
|
117,935
| 2.74076
| 0.74719
| 0.66505
| 3.1033
| 83.32
| -0.2603
| -0.0224
| 0.2379
| 1,808.2389
| 0.202758
| -425.454183
| -425.442898
| -425.441954
| -425.49189
| 39.804
|
CCCC(C)C(=O)CO
|
CCCC(C)C(=O)CO
| true
|
CCCC(C)C(C)CC
| 130.187
| 36.1648
| 0.984
| 2
| 1
|
|
133,771
| 2.04442
| 1.62649
| 1.23002
| 1.366
| 61.2
| -0.2349
| 0.0936
| 0.3285
| 1,064.6621
| 0.131833
| -549.496924
| -549.48794
| -549.486996
| -549.53087
| 33.187
|
CNC1(CC1)C(F)(F)F
|
CNC1(C(F)(F)F)CC1
| false
|
CCC1(C(C)(C)C)CC1
|
C1CC1
| 139.12
| 27.0797
| 1.3007
| 1
| 1
|
90,937
| 3.09485
| 1.4793
| 1.43112
| 2.2109
| 74.47
| -0.2143
| 0.07
| 0.2843
| 1,029.4544
| 0.158957
| -422.986452
| -422.978554
| -422.97761
| -423.018457
| 31.086
|
CC1OC2C3OC1C23C
|
CC1OC2C3OC1C23C
| true
|
CC1CC2C3CC1C23C
|
C1OC2C3OC1C23
| 126.155
| 31.103
| 0.561
| 2
| 0
|
104,381
| 2.58973
| 1.51097
| 1.20563
| 3.5745
| 67.4
| -0.2439
| -0.0021
| 0.2418
| 1,069.4027
| 0.149192
| -476.259372
| -476.250893
| -476.249949
| -476.292254
| 32.227
|
NC1(CO)CCOC1=O
|
NC1(CO)CCOC1=O
| true
|
CCC1(C)CCCC1C
|
O=C1CCCO1
| 131.131
| 29.5802
| -1.3769
| 4
| 2
|
119,430
| 2.94096
| 1.13839
| 0.95212
| 2.4681
| 84.12
| -0.2112
| 0.076
| 0.2873
| 1,348.5291
| 0.193369
| -404.301817
| -404.292121
| -404.291176
| -404.336342
| 36.009
|
COCC12CCC1(C)N2
|
COCC12CCC1(C)N2
| true
|
CCCC12CCC1(C)C2
|
C1CC2NC12
| 127.187
| 35.3817
| 0.5273
| 2
| 1
|
53,069
| 5.36236
| 0.76208
| 0.67281
| 4.181
| 86.3
| -0.2104
| -0.0267
| 0.1837
| 1,626.9139
| 0.123402
| -400.781128
| -400.772079
| -400.771135
| -400.817651
| 31.832
|
CC#CC1=CCC(=O)N1
|
CC#CC1=CCC(=O)N1
| true
|
CCCC1CCC(C)C1
|
O=C1CC=CN1
| 121.139
| 34.2927
| 0.4135
| 1
| 1
|
84,795
| 2.55273
| 1.49003
| 1.02597
| 3.5755
| 81.4
| -0.23
| 0.0109
| 0.2409
| 1,198.4277
| 0.170632
| -403.198891
| -403.18972
| -403.188776
| -403.232772
| 34.012
|
CC1C=CCN1C(C)=O
|
CC(=O)N1CC=CC1C
| false
|
CC(C)C1CCCC1C
|
C1=CCNC1
| 125.171
| 35.989
| 0.7932
| 1
| 0
|
28,291
| 5.1167
| 1.22941
| 1.0035
| 4.2433
| 82.82
| -0.2124
| -0.0095
| 0.2029
| 1,158.109
| 0.138824
| -380.922686
| -380.915441
| -380.914497
| -380.954233
| 28.213
|
CC1=CN2C=NC=C2C1
|
CC1=Cn2cncc2C1
| false
|
CC1CC2CCCC2C1
|
C1=Cn2cncc2C1
| 120.155
| 35.878
| 1.3
| 2
| 0
|
37,567
| 3.64263
| 1.60881
| 1.37954
| 1.9642
| 82.65
| -0.2172
| 0.0795
| 0.2966
| 995.6721
| 0.173648
| -365.905591
| -365.898748
| -365.897804
| -365.936824
| 28.576
|
C1C2N3C1C21CCCC31
|
C1CC2N3C4CC3C24C1
| false
|
C1CC2C3C4CC3C24C1
|
C1CC2N3C4CC3C24C1
| 121.183
| 34.104
| 0.9954
| 1
| 0
|
76,587
| 3.35178
| 0.81064
| 0.77601
| 1.1318
| 93.65
| -0.2302
| -0.0161
| 0.2141
| 1,526.0771
| 0.132716
| -384.62258
| -384.612656
| -384.611712
| -384.65781
| 35.699
|
CC1C(O)C1C#CC#C
|
C#CC#CC1C(C)C1O
| false
|
CCCCC1C(C)C1C
|
C1CC1
| 120.151
| 35.2698
| 0.2498
| 1
| 1
|
45,038
| 2.3991
| 1.70301
| 1.14411
| 2.434
| 69.88
| -0.2448
| -0.0418
| 0.2029
| 1,042.8387
| 0.124182
| -437.897007
| -437.889359
| -437.888415
| -437.930313
| 28.828
|
O=C1CN2CC2C(=O)C1
|
O=C1CC(=O)C2CN2C1
| false
|
CC1CC(C)C2CC2C1
|
O=C1CC(=O)C2CN2C1
| 125.127
| 29.992
| -0.7875
| 3
| 0
|
2,662
| 11.93188
| 0.84608
| 0.83282
| 2.0238
| 59.76
| -0.2539
| -0.0331
| 0.2209
| 1,294.1033
| 0.098908
| -344.423318
| -344.415038
| -344.414094
| -344.457951
| 26.652
|
OCC#CCC=O
|
O=CCC#CCO
| false
|
CCCCCCC
| 98.101
| 25.5428
| -0.4289
| 2
| 1
|
|
78,880
| 2.56787
| 2.0906
| 1.4602
| 1.5814
| 76.56
| -0.2184
| 0.078
| 0.2964
| 942.2816
| 0.160236
| -385.846835
| -385.839441
| -385.838497
| -385.878083
| 30.653
|
CC12C3C4C(C4C1O)C23
|
CC12C(O)C3C4C3C1C42
| false
|
CC1C2C3C2C2C3C12C
|
C1C2C3C2C2C1C32
| 122.167
| 31.5638
| 0.489
| 1
| 1
|
102,455
| 1.98361
| 1.40594
| 0.92077
| 2.7516
| 78.07
| -0.2451
| -0.0707
| 0.1744
| 1,322.8717
| 0.168617
| -440.321499
| -440.311004
| -440.310059
| -440.357787
| 36.51
|
CCN(CC)C(=O)C=O
|
CCN(CC)C(=O)C=O
| true
|
CCC(C)C(CC)CC
| 129.159
| 33.992
| 0.0537
| 2
| 0
|
|
52,255
| 4.51884
| 0.80222
| 0.76921
| 4.2853
| 76.43
| -0.2658
| 0.0105
| 0.2763
| 1,499.2643
| 0.159074
| -423.014615
| -423.006021
| -423.005077
| -423.049351
| 31.308
|
O=COCC1CC2CC12
|
O=COCC1CC2CC12
| true
|
CCCCC1CC2CC12
|
C1CC2CC12
| 126.155
| 31.72
| 0.8154
| 2
| 0
|
35,335
| 3.8718
| 1.08172
| 0.98297
| 2.6162
| 72.28
| -0.2578
| 0.0087
| 0.2666
| 1,201.8953
| 0.136697
| -417.970083
| -417.961981
| -417.961036
| -418.003636
| 29.722
|
N#CC1CC2(COC2)N1
|
N#CC1CC2(COC2)N1
| true
|
CCC1CC2(CCC2)C1
|
C1CC2(COC2)N1
| 124.143
| 30.7037
| -0.35912
| 3
| 1
|
83,308
| 2.36908
| 1.48931
| 1.25505
| 2.5594
| 81.56
| -0.243
| -0.0157
| 0.2273
| 1,118.0478
| 0.183142
| -387.103184
| -387.094363
| -387.093419
| -387.136975
| 33.11
|
CC1C2CCC(C=O)C12
|
CC1C2CCC(C=O)C12
| true
|
CCC1CCC2C(C)C12
|
C1CC2CC2C1
| 124.183
| 34.932
| 1.4774
| 1
| 0
|
67,881
| 2.85325
| 2.10726
| 1.4068
| 3.4538
| 71.9
| -0.2237
| 0.0187
| 0.2423
| 910.2891
| 0.137034
| -417.953957
| -417.946648
| -417.945704
| -417.985412
| 29.036
|
CC12N=CNC3C1OC23
|
CC12N=CNC3C1OC32
| false
|
CC12CCCC3C1CC32
|
C1=NC2C3OC2C3N1
| 124.143
| 32.4817
| -0.4738
| 3
| 1
|
121,826
| 3.32566
| 0.88251
| 0.83571
| 3.8744
| 76
| -0.2441
| -0.0202
| 0.2239
| 1,477.7306
| 0.178536
| -461.364411
| -461.353572
| -461.352628
| -461.400817
| 38.486
|
COCCC(C)(O)C=O
|
COCCC(C)(O)C=O
| true
|
CCCCC(C)(C)CC
| 132.159
| 33.1808
| -0.0272
| 3
| 1
|
|
34,316
| 3.41247
| 1.47275
| 1.32118
| 3.8667
| 68.35
| -0.2675
| 0.0074
| 0.2749
| 973.7611
| 0.126383
| -437.891786
| -437.884839
| -437.883894
| -437.923077
| 27.343
|
N#CC12COC(CO1)C2
|
N#CC12COC(CO1)C2
| true
|
CCC12CCC(CC1)C2
|
C1OC2COC1C2
| 125.127
| 28.653
| 0.06788
| 3
| 0
|
10,645
| 2.67574
| 1.85563
| 1.34776
| 2.2335
| 67.92
| -0.2416
| 0.0262
| 0.2678
| 953.0886
| 0.12706
| -383.669336
| -383.660606
| -383.659662
| -383.702201
| 32.103
|
COC1(CC1O)C#C
|
C#CC1(OC)CC1O
| false
|
CCC1(CC)CC1C
|
C1CC1
| 112.128
| 29.1968
| -0.2306
| 2
| 1
|
93,672
| 2.44673
| 1.36971
| 1.17984
| 1.8943
| 80.8
| -0.2509
| 0.0629
| 0.3137
| 1,199.849
| 0.204253
| -425.440969
| -425.430733
| -425.429789
| -425.475424
| 39.257
|
CC1CCC(C)(O)C1O
|
CC1CCC(C)(O)C1O
| true
|
CC1CCC(C)(C)C1C
|
C1CCCC1
| 130.187
| 35.0286
| 0.5282
| 2
| 2
|
129,127
| 2.88972
| 1.71897
| 1.08029
| 2.9377
| 66.27
| -0.2751
| -0.1248
| 0.1503
| 996.1843
| 0.077862
| -464.961718
| -464.954441
| -464.953497
| -464.994724
| 25.516
|
N=C1N=CN=NN1C=O
|
N=c1ncnnn1C=O
| false
|
CCC1CCCCC1C
|
N=c1ncnn[nH]1
| 125.091
| 25.8202
| -1.80913
| 6
| 1
|
91,081
| 3.34696
| 1.49078
| 1.32458
| 2.0875
| 77.48
| -0.2346
| -0.0038
| 0.2308
| 1,020.7652
| 0.148975
| -401.881985
| -401.874658
| -401.873714
| -401.913631
| 29.205
|
CC1OC2C3NC3C=C12
|
CC1OC2C1=CC1NC12
| false
|
CC1CC2C1CC1CC12
|
C1=C2COC2C2NC12
| 123.155
| 33.1297
| 0.0541
| 2
| 1
|
8,025
| 3.42365
| 2.14975
| 1.60115
| 4.4305
| 57.36
| -0.2603
| -0.0138
| 0.2466
| 800.1754
| 0.106631
| -419.674161
| -419.667347
| -419.666403
| -419.705106
| 25.321
|
CC12COC1C(=O)O2
|
CC12COC1C(=O)O2
| true
|
CC1CC2(C)CCC12
|
O=C1OC2COC12
| 114.1
| 24.237
| -0.2993
| 3
| 0
|
28,217
| 4.73317
| 1.22336
| 0.99215
| 1.6367
| 76.01
| -0.2123
| 0.0088
| 0.2211
| 1,179.084
| 0.138362
| -418.031589
| -418.023668
| -418.022724
| -418.064736
| 28.768
|
CC1=NC2=C(CNC2)O1
|
Cc1nc2c(o1)CNC2
| false
|
CC1CC2CCCC2C1
|
c1nc2c(o1)CNC2
| 124.143
| 31.7837
| 0.58622
| 3
| 1
|
95,930
| 2.27147
| 1.52415
| 1.30828
| 4.2511
| 71.57
| -0.247
| 0.0222
| 0.2692
| 1,057.7927
| 0.149426
| -435.261681
| -435.252791
| -435.251847
| -435.295103
| 33.316
|
NC1COCC1(N)C#N
|
N#CC1(N)COCC1N
| false
|
CCC1(C)CCCC1C
|
C1CCOC1
| 127.147
| 31.3258
| -1.43502
| 4
| 2
|
129,723
| 2.43019
| 1.92485
| 1.0747
| 0.8137
| 73.47
| -0.1952
| -0.0464
| 0.1487
| 1,023.0386
| 0.102811
| -466.178105
| -466.170405
| -466.16946
| -466.209911
| 29.999
|
NC1=C(O)N=NNC1=N
|
N=c1[nH]nnc(O)c1N
| false
|
CC1CCCC(C)C1C
|
N=c1ccnn[nH]1
| 127.107
| 28.3146
| -1.42803
| 5
| 4
|
68,892
| 2.41679
| 1.83363
| 1.27455
| 2.1002
| 76.92
| -0.2169
| 0.0128
| 0.2297
| 1,036.0461
| 0.158142
| -423.01141
| -423.002926
| -423.001982
| -423.043723
| 33.682
|
CC12CC1(O)C=CCO2
|
CC12CC1(O)C=CCO2
| true
|
CC12CCCCC1(C)C2
|
C1=CC2CC2OC1
| 126.155
| 33.0638
| 0.4663
| 2
| 1
|
107,184
| 3.30521
| 1.17114
| 1.02077
| 2.9201
| 79.67
| -0.2083
| 0.0587
| 0.267
| 1,268.4803
| 0.168432
| -403.045377
| -403.036531
| -403.035587
| -403.078798
| 33.976
|
CCC12OC1C1C2N1C
|
CCC12OC1C1C2N1C
| true
|
CCC12CC1C1C(C)C12
|
N1C2C1C1OC21
| 125.171
| 33.234
| 0.2302
| 2
| 0
|
68,302
| 3.04727
| 1.22779
| 1.04526
| 1.6659
| 83.66
| -0.231
| 0.0962
| 0.3273
| 1,242.9865
| 0.181861
| -387.016369
| -387.007857
| -387.006913
| -387.049571
| 33.386
|
CC12CC(O1)C2C1CC1
|
CC12CC(O1)C2C1CC1
| true
|
CC12CC(C1)C2C1CC1
|
C1CC1C1C2CC1O2
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
126,030
| 3.006
| 1.75307
| 1.16014
| 2.6802
| 74.17
| -0.2129
| 0.034
| 0.247
| 1,032.6603
| 0.138971
| -418.026853
| -418.019503
| -418.018559
| -418.058892
| 27.983
|
CC1COC2=CC=NN12
|
CC1COc2ccnn21
| false
|
CC1CCC2CCCC12
|
c1cc2n(n1)CCO2
| 124.143
| 32.433
| 0.8365
| 3
| 0
|
32,259
| 2.5004
| 1.64232
| 1.00359
| 0.6559
| 83.4
| -0.2218
| -0.0104
| 0.2114
| 1,174.4793
| 0.148805
| -402.019828
| -402.011372
| -402.010428
| -402.052949
| 31.237
|
COC1=NC=CC=C1C
|
COc1ncccc1C
| false
|
CCC1CCCCC1C
|
c1ccncc1
| 123.155
| 35.526
| 1.39862
| 2
| 0
|
78,358
| 2.60712
| 1.35892
| 1.08595
| 1.4172
| 87.07
| -0.2202
| 0.0877
| 0.3078
| 1,238.4512
| 0.1935
| -367.160676
| -367.151615
| -367.15067
| -367.193879
| 35.386
|
CC1C2N1C(C)C21CC1
|
CC1C2N1C(C)C21CC1
| true
|
CC1C2C(C)C3(CC3)C12
|
C1C2N1CC21CC1
| 123.199
| 36.218
| 1.2414
| 1
| 0
|
67,569
| 2.92628
| 2.03961
| 1.51255
| 0.7295
| 73.87
| -0.2287
| 0.0631
| 0.2918
| 903.7011
| 0.148958
| -401.850691
| -401.843977
| -401.843033
| -401.881329
| 28.147
|
CC12C3OC3C3C1CN23
|
CC12C3CN1C3C1OC12
| false
|
CC12C3CC3C3C1CC32
|
C1C2C3C4OC4C2N13
| 123.155
| 31.05
| -0.1599
| 2
| 0
|
60,870
| 2.61472
| 1.40174
| 1.03608
| 4.1473
| 72.94
| -0.2651
| -0.0546
| 0.2105
| 1,143.9896
| 0.134574
| -417.999163
| -417.989955
| -417.989011
| -418.033502
| 32.85
|
CC(C=O)C1(CN1)C#N
|
CC(C=O)C1(C#N)CN1
| false
|
CCC(C)C1(CC)CC1
|
C1CN1
| 124.143
| 31.5747
| -0.31302
| 3
| 1
|
108,422
| 2.58021
| 1.59019
| 1.2252
| 1.021
| 83.07
| -0.2338
| 0.0255
| 0.2593
| 1,109.686
| 0.18307
| -387.082499
| -387.074063
| -387.073118
| -387.115571
| 32.793
|
COC12CCC1C=CC2
|
COC12CC=CC1CC2
| false
|
CCC12CCCC1CC2
|
C1=CC2CCC2C1
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
29,863
| 3.19687
| 1.36631
| 0.9639
| 6.0408
| 83.2
| -0.1855
| -0.007
| 0.1785
| 1,185.6454
| 0.138021
| -418.067074
| -418.058727
| -418.057782
| -418.100363
| 31.574
|
CN1C=CC(=O)C(N)=C1
|
Cn1ccc(=O)c(N)c1
| false
|
CC1CCC(C)C(C)C1
|
O=c1cc[nH]cc1
| 124.143
| 36.0954
| -0.0325
| 3
| 1
|
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