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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
13,541
| 2.79964
| 1.75636
| 1.21318
| 4.1913
| 72.65
| -0.2467
| 0.0301
| 0.2768
| 1,028.0451
| 0.152546
| -343.970808
| -343.962001
| -343.961057
| -344.004209
| 31.786
|
CC(C#N)N1CC1C
|
CC(C#N)N1CC1C
| true
|
CCC(C)C1CC1C
|
C1CN1
| 110.16
| 31.243
| 0.60258
| 2
| 0
|
132,276
| 2.02394
| 1.7855
| 0.95427
| 6.7247
| 67.8
| -0.2446
| -0.0515
| 0.1931
| 1,131.7406
| 0.101335
| -478.056676
| -478.049057
| -478.048113
| -478.089177
| 28.08
|
CC1=CC(F)=NC(=O)N1
|
Cc1cc(F)nc(=O)[nH]1
| false
|
CC1CC(C)CC(C)C1
|
O=c1nccc[nH]1
| 128.106
| 29.5527
| 0.21742
| 2
| 1
|
112,747
| 2.26193
| 1.30922
| 0.99361
| 1.7205
| 82.64
| -0.2402
| 0.0692
| 0.3093
| 1,317.2417
| 0.193071
| -404.314014
| -404.304336
| -404.303392
| -404.348694
| 36.089
|
CCC1OC(C)C11CN1
|
CCC1OC(C)C12CN2
| false
|
CCC1CC(C)C12CC2
|
C1NC12COC2
| 127.187
| 35.3597
| 0.5257
| 2
| 1
|
15,000
| 4.22982
| 1.40407
| 1.13137
| 0.2079
| 71.68
| -0.2326
| 0.0923
| 0.3249
| 1,098.2556
| 0.17817
| -386.144637
| -386.136596
| -386.135652
| -386.177027
| 30.381
|
CCC1COCCO1
|
CCC1COCCO1
| true
|
CCC1CCCCC1
|
C1COCCO1
| 116.16
| 30.85
| 0.8118
| 2
| 0
|
123,444
| 5.26557
| 0.96216
| 0.84228
| 1.7394
| 78.43
| -0.2393
| 0.0202
| 0.2595
| 1,347.0473
| 0.150835
| -398.115728
| -398.107949
| -398.107005
| -398.149058
| 28.974
|
C(C1CN1)N1C=CC=N1
|
c1cnn(CC2CN2)c1
| false
|
C1CCC(CC2CC2)C1
|
c1cnn(CC2CN2)c1
| 123.159
| 34.0177
| -0.1451
| 3
| 1
|
73,580
| 2.26515
| 2.16195
| 1.58497
| 2.7449
| 70.29
| -0.2217
| 0.0741
| 0.2958
| 921.0172
| 0.14871
| -439.034308
| -439.026949
| -439.026005
| -439.06574
| 29.361
|
CC12OCOC1C1NC21
|
CC12OCOC1C1NC12
| false
|
CC12CCCC1C1CC12
|
C1OC2C3NC3C2O1
| 127.143
| 29.9417
| -0.528
| 3
| 1
|
31,323
| 2.51546
| 1.33238
| 0.92022
| 2.6303
| 75.52
| -0.2596
| -0.0659
| 0.1937
| 1,242.079
| 0.124348
| -437.936975
| -437.928636
| -437.927692
| -437.970855
| 29.458
|
CCC1=C(OC=N1)C=O
|
CCc1ncoc1C=O
| false
|
CCC1CCCC1CC
|
c1cocn1
| 125.127
| 31.2685
| 1.0495
| 3
| 0
|
108,301
| 2.91754
| 1.29706
| 1.04701
| 4.3922
| 68.76
| -0.2345
| -0.0353
| 0.1993
| 1,142.326
| 0.134455
| -458.927951
| -458.919491
| -458.918547
| -458.961591
| 31.011
|
OCC12COC1C(=O)C2
|
O=C1CC2(CO)COC12
| false
|
CCC12CCC1C(C)C2
|
O=C1CC2COC12
| 128.127
| 28.8828
| -0.6633
| 3
| 1
|
110,431
| 2.69844
| 1.60741
| 1.22958
| 2.7541
| 75.3
| -0.2124
| 0.0026
| 0.215
| 1,058.029
| 0.14725
| -401.895173
| -401.88735
| -401.886405
| -401.927775
| 30.249
|
CCN1C2C3C2C(=O)C13
|
CCN1C2C(=O)C3C2C31
| false
|
CCC1C2C(C)C3C1C23
|
O=C1C2NC3C1C23
| 123.155
| 31.943
| -0.1122
| 2
| 0
|
29,383
| 3.7993
| 0.99358
| 0.79225
| 1.5202
| 77.19
| -0.1918
| 0.0258
| 0.2176
| 1,378.9225
| 0.123629
| -400.735873
| -400.727152
| -400.726208
| -400.769843
| 32.454
|
NC1=COC(CC#C)=C1
|
C#CCc1cc(N)co1
| false
|
CCCC1CCC(C)C1
|
c1ccoc1
| 121.139
| 35.6574
| 1.0375
| 2
| 1
|
4,989
| 3.41755
| 2.36642
| 1.39824
| 0.333
| 63.29
| -0.218
| -0.0141
| 0.2039
| 810.5025
| 0.097891
| -398.671774
| -398.66546
| -398.664516
| -398.701938
| 24.823
|
OC1=CC=CN=C1O
|
Oc1cccnc1O
| false
|
CC1CCCCC1C
|
c1ccncc1
| 111.1
| 27.5666
| 0.4928
| 3
| 2
|
14,259
| 4.06181
| 1.79733
| 1.60188
| 1.6613
| 61.82
| -0.2654
| 0.0166
| 0.282
| 823.4852
| 0.119878
| -399.776813
| -399.770131
| -399.769187
| -399.807749
| 25.839
|
OC1CC2C1OC2=N
|
N=C1OC2C(O)CC12
| false
|
CC1CC2C(C)CC12
|
N=C1OC2CCC12
| 113.116
| 26.7135
| -0.25673
| 3
| 2
|
70,489
| 3.33306
| 1.01472
| 0.90805
| 2.1131
| 75.24
| -0.2542
| 0.0243
| 0.2786
| 1,323.0641
| 0.146574
| -439.045621
| -439.036833
| -439.035889
| -439.080029
| 32.433
|
OC12CC1CC2OC=N
|
N=COC1CC2CC21O
| false
|
CCCC1CC2CC12C
|
C1CC2CC12
| 127.143
| 31.3305
| 0.13337
| 3
| 2
|
11,710
| 5.55057
| 1.4222
| 1.28112
| 1.877
| 73.14
| -0.2292
| 0.0198
| 0.249
| 973.2417
| 0.128606
| -346.530934
| -346.523296
| -346.522351
| -346.562475
| 29.371
|
CC1OC2(CC12)C#C
|
C#CC12CC1C(C)O2
| false
|
CCC12CC(C)C1C2
|
C1OC2CC12
| 108.14
| 30.218
| 0.797
| 1
| 0
|
106,671
| 2.53232
| 1.27237
| 1.01159
| 2.398
| 79.21
| -0.2329
| 0.0662
| 0.2992
| 1,273.4624
| 0.180339
| -424.191667
| -424.181853
| -424.180908
| -424.226246
| 36.582
|
CC1OC2(CO)CC12C
|
CC1OC2(CO)CC12C
| true
|
CCC12CC(C)C1(C)C2
|
C1OC2CC12
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
109,366
| 2.62939
| 1.49748
| 0.99609
| 2.0439
| 72.73
| -0.2296
| -0.0409
| 0.1887
| 1,171.7718
| 0.137417
| -455.190833
| -455.182321
| -455.181377
| -455.224243
| 30.845
|
CNC1=NCCOC1=O
|
CNC1=NCCOC1=O
| true
|
CCC1CCCCC1C
|
O=C1C=NCCO1
| 128.131
| 32.3207
| -0.8389
| 4
| 1
|
37,764
| 2.89521
| 2.16087
| 2.04634
| 0.1618
| 81.18
| -0.2267
| 0.0154
| 0.2421
| 819.1752
| 0.163713
| -348.715368
| -348.709701
| -348.708757
| -348.744863
| 25.91
|
C1C2C3C=CC4C1C2C34
|
C1=CC2C3CC4C1C2C43
| false
|
C1CC2C3CC4C1C2C43
|
C1=CC2C3CC4C1C2C43
| 118.179
| 34.697
| 1.6843
| 0
| 0
|
43,667
| 5.2105
| 0.80223
| 0.73529
| 2.9569
| 77.03
| -0.2401
| -0.0208
| 0.2193
| 1,529.4506
| 0.157119
| -423.006236
| -422.997486
| -422.996542
| -423.040731
| 32.654
|
O=C1CC(C1)OC1CC1
|
O=C1CC(OC2CC2)C1
| false
|
CC1CC(CC2CC2)C1
|
O=C1CC(OC2CC2)C1
| 126.155
| 32.136
| 0.8969
| 2
| 0
|
7,131
| 7.52875
| 0.85902
| 0.77847
| 3.5999
| 64.99
| -0.2415
| -0.0128
| 0.2287
| 1,393.9195
| 0.129315
| -417.077518
| -417.068243
| -417.067299
| -417.113141
| 31.005
|
OCCC(=O)NC=N
|
N=CNC(=O)CCO
| false
|
CCCC(C)CCC
| 116.12
| 28.6292
| -0.90793
| 3
| 3
|
|
15,415
| 4.54852
| 0.90799
| 0.80756
| 2.4395
| 66.4
| -0.2516
| -0.0306
| 0.221
| 1,368.1623
| 0.140903
| -400.971521
| -400.962756
| -400.961812
| -401.005789
| 30.609
|
OCCC1NC1C=O
|
O=CC1NC1CCO
| false
|
CCCC1CC1CC
|
C1CN1
| 115.132
| 28.4785
| -1.0919
| 3
| 2
|
11,769
| 4.4855
| 1.67761
| 1.52803
| 4.33
| 72.45
| -0.3017
| 0.0288
| 0.3305
| 869.8037
| 0.145558
| -326.74046
| -326.734002
| -326.733057
| -326.770857
| 25.961
|
N#CC12CC(C1)CC2
|
N#CC12CCC(C1)C2
| false
|
CCC12CCC(C1)C2
|
C1CC2CC1C2
| 107.156
| 30.004
| 1.70018
| 1
| 0
|
127,160
| 4.41554
| 1.1017
| 0.88663
| 3.4206
| 74.27
| -0.2343
| -0.0341
| 0.2002
| 1,225.0065
| 0.112243
| -450.10247
| -450.093984
| -450.09304
| -450.136556
| 29.646
|
CN(C=N)C1=CN=NO1
|
CN(C=N)c1cnno1
| false
|
CCC(C)C1CCCC1
|
c1conn1
| 126.119
| 31.4847
| 0.11287
| 4
| 1
|
44,853
| 3.25862
| 1.64385
| 1.4762
| 1.8757
| 69.89
| -0.2407
| -0.0187
| 0.2221
| 918.217
| 0.138597
| -421.838423
| -421.832052
| -421.831108
| -421.869049
| 26.614
|
O=C1CC2CC1C1OC21
|
O=C1CC2CC1C1OC21
| true
|
CC1CC2CC1C1CC21
|
O=C1CC2CC1C1OC21
| 124.139
| 29.882
| 0.3627
| 2
| 0
|
54,582
| 3.70921
| 1.38459
| 1.17141
| 14.2083
| 70.14
| -0.1723
| -0.0155
| 0.1568
| 1,030.8997
| 0.125731
| -437.79076
| -437.783556
| -437.782611
| -437.822858
| 27.756
|
[O-]C(=O)C12CC3[NH2+]C1C23
|
O=C([O-])C12CC3[NH2+]C1C32
| false
|
CC(C)C12CC3CC1C32
|
C1C2[NH2+]C3C1C23
| 125.127
| 25.0484
| -2.9296
| 2
| 1
|
113,418
| 4.58355
| 0.82345
| 0.77343
| 2.6727
| 80.84
| -0.2406
| -0.0244
| 0.2162
| 1,525.816
| 0.1691
| -403.135514
| -403.126287
| -403.125343
| -403.170265
| 34.422
|
CCC1NC11CC(=O)C1
|
CCC1NC12CC(=O)C2
| false
|
CCC1CC12CC(C)C2
|
O=C1CC2(CN2)C1
| 125.171
| 34.1867
| 0.4699
| 2
| 1
|
61,306
| 5.25249
| 0.70001
| 0.65557
| 4.2441
| 84.61
| -0.2349
| 0.0236
| 0.2585
| 1,716.1456
| 0.181823
| -383.251677
| -383.241842
| -383.240898
| -383.287064
| 35.66
|
CN(CC#N)CC1CC1
|
CN(CC#N)CC1CC1
| true
|
CCCC(C)CC1CC1
|
C1CC1
| 124.187
| 35.834
| 0.85178
| 2
| 0
|
5,949
| 4.03554
| 1.2421
| 1.20406
| 4.8066
| 68.49
| -0.2466
| 0.0318
| 0.2784
| 1,076.1283
| 0.162896
| -402.22415
| -402.214259
| -402.213315
| -402.258458
| 35.249
|
CC(C)(CO)NC=O
|
CC(C)(CO)NC=O
| true
|
CCCC(C)(C)CC
| 117.148
| 30.3645
| -0.4967
| 2
| 2
|
|
44,199
| 4.08403
| 1.161
| 1.1167
| 2.9429
| 78.34
| -0.2544
| 0.0189
| 0.2733
| 1,150.4244
| 0.148267
| -401.905182
| -401.897585
| -401.896641
| -401.937499
| 29.678
|
N=C1OC2C1C21CCC1
|
N=C1OC2C1C21CCC1
| true
|
CC1CC2C1C21CCC1
|
N=C1OC2C1C21CCC1
| 123.155
| 32.3737
| 1.16257
| 2
| 1
|
72,593
| 2.25564
| 1.63705
| 1.45192
| 3.9145
| 77.8
| -0.2304
| 0.0232
| 0.2536
| 1,042.1925
| 0.158118
| -419.187512
| -419.178611
| -419.177667
| -419.220507
| 33.966
|
CC12COC1(C)C(=N)N2
|
CC12COC1(C)C(=N)N2
| true
|
CC1CC2(C)CCC12C
|
N=C1NC2COC12
| 126.159
| 33.6244
| 0.11447
| 2
| 2
|
67,948
| 2.35836
| 1.80418
| 1.29401
| 3.6489
| 76.77
| -0.2412
| 0.0037
| 0.2449
| 1,026.0246
| 0.148616
| -401.990285
| -401.982447
| -401.981503
| -402.022388
| 30.835
|
CC12NC(=O)C1CC=C2
|
CC12C=CCC1C(=O)N2
| false
|
CC1CC2(C)CCCC12
|
O=C1NC2C=CCC12
| 123.155
| 33.7947
| 0.451
| 1
| 1
|
61,904
| 3.58317
| 0.88888
| 0.75266
| 3.3441
| 73.14
| -0.2549
| -0.0262
| 0.2287
| 1,469.8004
| 0.143716
| -439.104901
| -439.094526
| -439.093582
| -439.142647
| 35.505
|
CC(OCC#N)C(C)=O
|
CC(=O)C(C)OCC#N
| false
|
CCCCC(C)C(C)C
| 127.143
| 31.708
| 0.50408
| 3
| 0
|
|
97,754
| 4.28227
| 0.66086
| 0.63739
| 3.2338
| 84.72
| -0.2583
| 0.0169
| 0.2752
| 1,818.9559
| 0.146505
| -401.925757
| -401.916315
| -401.915371
| -401.962797
| 33.229
|
CCC#CC1CC(=N)O1
|
CCC#CC1CC(=N)O1
| true
|
CCCCC1CC(C)C1
|
N=C1CCO1
| 123.155
| 35.2837
| 1.16597
| 2
| 1
|
14,491
| 3.68198
| 2.04041
| 1.56013
| 1.6618
| 75.04
| -0.229
| 0.0296
| 0.2586
| 851.2549
| 0.141719
| -326.605629
| -326.598258
| -326.597314
| -326.636776
| 29.094
|
CC1(C#C)C2CN1C2
|
C#CC1(C)C2CN1C2
| false
|
CCC1(C)C2CC1C2
|
C1C2CN1C2
| 107.156
| 32.301
| 0.3237
| 1
| 0
|
97,401
| 6.50188
| 0.597
| 0.58224
| 2.9271
| 89.22
| -0.2419
| 0.0301
| 0.272
| 2,008.8753
| 0.192356
| -404.340673
| -404.330526
| -404.329582
| -404.37714
| 36.437
|
CN=COC1CC(C)C1
|
CN=COC1CC(C)C1
| true
|
CCCCC1CC(C)C1
|
C1CCC1
| 127.187
| 37.687
| 1.4596
| 2
| 0
|
81,024
| 2.19819
| 1.74949
| 1.52648
| 2.3753
| 77.67
| -0.2383
| 0.068
| 0.3063
| 1,022.2421
| 0.183618
| -424.218086
| -424.209691
| -424.208747
| -424.250327
| 33.472
|
CC12CC(COC1)C2O
|
CC12COCC(C1)C2O
| false
|
CC1C2CCCC1(C)C2
|
C1OCC2CC1C2
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
38,876
| 2.72792
| 2.1297
| 1.9099
| 2.1207
| 71.45
| -0.2511
| 0.0841
| 0.3353
| 841.3244
| 0.164899
| -423.039306
| -423.033514
| -423.03257
| -423.069056
| 25.922
|
C1C2CCC3OC2OC13
|
C1CC2OC3OC2CC13
| false
|
C1CC2CC3CC2CC13
|
C1CC2OC3OC2CC13
| 126.155
| 30.875
| 0.9102
| 2
| 0
|
96,359
| 2.18331
| 1.62491
| 1.09374
| 0.2119
| 91.94
| -0.2576
| 0.0851
| 0.3427
| 1,234.8355
| 0.231513
| -352.374106
| -352.365321
| -352.364377
| -352.406871
| 36.161
|
CC1CCCCC11CC1
|
CC1CCCCC12CC2
| false
|
CC1CCCCC12CC2
|
C1CCC2(CC1)CC2
| 124.227
| 39.299
| 2.9767
| 0
| 0
|
2,012
| 5.18386
| 1.99081
| 1.91531
| 0.2264
| 71.65
| -0.2866
| 0.0912
| 0.3778
| 784.7641
| 0.172823
| -273.743311
| -273.736471
| -273.735527
| -273.774027
| 26.71
|
CCC12CC(C1)C2
|
CCC12CC(C1)C2
| true
|
CCC12CC(C1)C2
|
C1C2CC1C2
| 96.173
| 30.065
| 2.1965
| 0
| 0
|
67,214
| 2.72805
| 1.7217
| 1.32593
| 0.9575
| 67.3
| -0.2289
| 0.0694
| 0.2983
| 982.5724
| 0.133851
| -458.880406
| -458.872353
| -458.871409
| -458.912278
| 32.174
|
CC1(O)C2C3OC1C23O
|
CC1(O)C2OC3C1C32O
| false
|
CC1(C)C2CC3C1C32C
|
C1C2OC3C1C23
| 128.127
| 27.7246
| -1.1207
| 3
| 2
|
58,103
| 2.14022
| 1.1716
| 1.11998
| 2.6423
| 84.16
| -0.2506
| 0.0651
| 0.3157
| 1,332.8319
| 0.225221
| -426.631337
| -426.619688
| -426.618744
| -426.666842
| 44.506
|
CC(O)C(C)(C)C(C)O
|
CC(O)C(C)(C)C(C)O
| true
|
CC(C)C(C)(C)C(C)C
| 132.203
| 37.1426
| 0.7742
| 2
| 2
|
|
82,329
| 2.5843
| 1.73697
| 1.28419
| 2.5929
| 73.89
| -0.2346
| 0.0673
| 0.3019
| 1,019.9799
| 0.162018
| -419.161348
| -419.153724
| -419.15278
| -419.193404
| 30.759
|
OC1C2NC2CC11CN1
|
OC1C2NC2CC12CN2
| false
|
CC1C2CC2CC12CC2
|
C1NC12CC1NC1C2
| 126.159
| 32.0692
| -1.5666
| 3
| 3
|
18,071
| 4.94676
| 1.22414
| 1.17712
| 3.0024
| 68.75
| -0.247
| -0.0227
| 0.2243
| 1,055.0094
| 0.141443
| -363.815842
| -363.808288
| -363.807343
| -363.848721
| 27.621
|
O=CCN1C2CCC12
|
O=CCN1C2CCC21
| false
|
CCCC1C2CCC12
|
C1CC2NC12
| 111.144
| 29.58
| 0.0319
| 2
| 0
|
76,247
| 2.09294
| 1.44967
| 1.01365
| 5.3314
| 75.33
| -0.2566
| -0.0481
| 0.2086
| 1,208.7069
| 0.133586
| -418.011046
| -418.001708
| -418.000763
| -418.045492
| 33.029
|
CC1N(C)C(C#N)C1=O
|
CC1C(=O)C(C#N)N1C
| false
|
CCC1C(C)C(C)C1C
|
O=C1CNC1
| 124.143
| 31.633
| -0.21842
| 3
| 0
|
122,236
| 2.73321
| 0.81871
| 0.6991
| 4.0655
| 87.43
| -0.2822
| 0.0377
| 0.3199
| 1,713.1403
| 0.193331
| -367.229825
| -367.219602
| -367.218658
| -367.265828
| 37.053
|
CCCCC1(CC1)C#N
|
CCCCC1(C#N)CC1
| false
|
CCCCC1(CC)CC1
|
C1CC1
| 123.199
| 36.805
| 2.48038
| 1
| 0
|
77,625
| 2.13358
| 1.42803
| 1.28156
| 3.7544
| 82.29
| -0.2323
| 0.0171
| 0.2493
| 1,134.9906
| 0.159233
| -382.052886
| -382.043799
| -382.042855
| -382.086331
| 33.998
|
CC1C2(C)NCC12C#N
|
CC1C2(C#N)CNC12C
| false
|
CCC12CCC1(C)C2C
|
C1NC2CC12
| 122.171
| 33.6177
| 0.50798
| 2
| 1
|
33,993
| 3.38088
| 1.39822
| 1.18514
| 1.8819
| 76.12
| -0.2429
| 0.02
| 0.2628
| 1,051.2194
| 0.124453
| -400.706355
| -400.698671
| -400.697727
| -400.738566
| 29.683
|
C#CC12CC1CN=CO2
|
C#CC12CC1CN=CO2
| true
|
CCC12CCCCC1C2
|
C1=NCC2CC2O1
| 121.139
| 34.115
| 0.4368
| 2
| 0
|
133,547
| 2.01035
| 1.80802
| 1.25509
| 3.9558
| 55.57
| -0.2679
| -0.034
| 0.234
| 989.3206
| 0.095813
| -568.194009
| -568.185752
| -568.184808
| -568.227324
| 29.849
|
FC(F)(F)C1(CC1)C=O
|
O=CC1(C(F)(F)F)CC1
| false
|
CCC1(C(C)(C)C)CC1
|
C1CC1
| 138.088
| 23.786
| 1.5278
| 1
| 0
|
21,983
| 5.6456
| 1.76332
| 1.34365
| 6.6421
| 51.63
| -0.2917
| -0.086
| 0.2057
| 799.3183
| 0.062384
| -446.705594
| -446.699678
| -446.698733
| -446.73666
| 20.44
|
O=N(=O)C1=NNC=N1
|
O=[N+]([O-])c1nc[nH]n1
| false
|
CC(C)C1CCCC1
|
c1nc[nH]n1
| 114.064
| 23.0371
| -0.2871
| 4
| 1
|
92,502
| 2.44719
| 1.61776
| 1.41237
| 1.0447
| 77.47
| -0.2458
| 0.0779
| 0.3237
| 1,062.0987
| 0.182509
| -424.22883
| -424.220293
| -424.219349
| -424.261498
| 33.465
|
CC1CC2OCC2(C)O1
|
CC1CC2OCC2(C)O1
| true
|
CC1CC2CCC2(C)C1
|
C1CC2OCC2O1
| 128.171
| 33.309
| 0.9527
| 2
| 0
|
129,248
| 3.47988
| 1.61727
| 1.11188
| 4.4294
| 70.63
| -0.243
| -0.0066
| 0.2364
| 999.1845
| 0.105228
| -432.891813
| -432.885316
| -432.884372
| -432.922768
| 25.116
|
N=C1OCC2=C1C=NN2
|
N=C1OCc2[nH]ncc21
| false
|
CC1CCC2CCCC12
|
N=C1OCc2[nH]ncc21
| 123.115
| 30.2054
| 0.26527
| 3
| 2
|
46,669
| 2.84466
| 1.79439
| 1.34877
| 3.7463
| 73.35
| -0.234
| -0.0292
| 0.2048
| 954.5518
| 0.138418
| -417.915297
| -417.908511
| -417.907567
| -417.946427
| 27.579
|
O=C1CNC2C3CC12N3
|
O=C1CNC2C3CC12N3
| true
|
CC1CCC2C3CC12C3
|
O=C1CNC2C3CC12N3
| 124.143
| 31.0694
| -1.3584
| 3
| 2
|
128,080
| 4.482
| 1.12971
| 0.90746
| 1.4993
| 69.78
| -0.2669
| -0.0396
| 0.2273
| 1,224.0511
| 0.11415
| -450.162339
| -450.154196
| -450.153252
| -450.196001
| 28.4
|
CNC(=O)N1C=CN=N1
|
CNC(=O)n1ccnn1
| false
|
CCC(C)C1CCCC1
|
c1c[nH]nn1
| 126.119
| 29.8757
| -0.5344
| 4
| 1
|
86,640
| 2.28016
| 1.39369
| 0.96711
| 4.0359
| 73.34
| -0.2467
| -0.0259
| 0.2208
| 1,229.5495
| 0.147596
| -439.150593
| -439.141787
| -439.140843
| -439.184852
| 32.045
|
CC1CC(C=O)C(=O)N1
|
CC1CC(C=O)C(=O)N1
| true
|
CCC1CC(C)CC1C
|
O=C1CCCN1
| 127.143
| 31.7757
| -0.2901
| 2
| 1
|
110,895
| 2.97005
| 1.4302
| 1.16807
| 3.9371
| 74.86
| -0.2438
| -0.0188
| 0.225
| 1,094.1055
| 0.161419
| -423.03044
| -423.022835
| -423.02189
| -423.062493
| 30.252
|
OCC1C2CC(C2)C1=O
|
O=C1C2CC(C2)C1CO
| false
|
CCC1C2CC(C2)C1C
|
O=C1CC2CC1C2
| 126.155
| 31.7968
| 0.2038
| 2
| 1
|
67,329
| 3.34245
| 1.32876
| 1.12844
| 3.5309
| 77.44
| -0.2325
| -0.0259
| 0.2067
| 1,109.0391
| 0.14661
| -401.861361
| -401.85341
| -401.852465
| -401.893977
| 30.329
|
CC12C3CN1C3C2C=O
|
CC12C(C=O)C3C1CN32
| false
|
CCC1C2C3CC2C13C
|
C1C2C3CN2C13
| 123.155
| 31.943
| -0.1122
| 2
| 0
|
98,287
| 2.58836
| 1.04988
| 0.89623
| 2.4277
| 83.14
| -0.2359
| -0.0082
| 0.2276
| 1,434.0391
| 0.191402
| -404.341973
| -404.331473
| -404.330529
| -404.378415
| 37.58
|
CCC(=O)C(C)N1CC1
|
CCC(=O)C(C)N1CC1
| true
|
CCC(C)C(C)C1CC1
|
C1CN1
| 127.187
| 36.333
| 0.6696
| 2
| 0
|
128,661
| 2.38356
| 1.49529
| 0.93153
| 1.1391
| 74.28
| -0.1918
| 0.0148
| 0.2066
| 1,238.2988
| 0.136462
| -451.320164
| -451.310801
| -451.309857
| -451.35465
| 32.747
|
COC1=NN(C)N=C1N
|
COc1nn(C)nc1N
| false
|
CCC1CC(C)CC1C
|
c1cn[nH]n1
| 128.135
| 31.9674
| -0.5941
| 5
| 1
|
73,642
| 2.3702
| 1.67597
| 1.4608
| 3.7496
| 71.58
| -0.2453
| 0.0301
| 0.2753
| 996.0981
| 0.148774
| -439.116662
| -439.108646
| -439.107702
| -439.149012
| 30.614
|
CC12COCC1NC2=O
|
CC12COCC1NC2=O
| true
|
CC1CC2CCCC12C
|
O=C1NC2COCC12
| 127.143
| 30.8567
| -0.4787
| 2
| 1
|
22,327
| 2.41682
| 1.38697
| 0.88643
| 5.3706
| 79.48
| -0.203
| -0.048
| 0.155
| 1,226.0736
| 0.112461
| -453.941524
| -453.93319
| -453.932245
| -453.97442
| 31.488
|
NC1=CC(=NO)C(=O)C1
|
NC1=CC(=NO)C(=O)C1
| true
|
CCC1CC(C)CC1C
|
N=C1C=CCC1=O
| 126.115
| 31.1159
| -0.368
| 4
| 2
|
123,338
| 6.95113
| 0.71548
| 0.6816
| 4.2114
| 77.16
| -0.255
| -0.0049
| 0.2501
| 1,577.8157
| 0.124897
| -396.897147
| -396.888741
| -396.887797
| -396.93147
| 30.164
|
C#CCCC1=CN=NN1
|
C#CCCc1cnn[nH]1
| false
|
CCCCC1CCCC1
|
c1c[nH]nn1
| 121.143
| 33.5367
| 0.3705
| 2
| 1
|
95,715
| 2.80293
| 1.23894
| 0.95831
| 2.7803
| 71.58
| -0.2361
| -0.0199
| 0.2161
| 1,228.3226
| 0.159414
| -460.178101
| -460.169441
| -460.168497
| -460.211711
| 32.706
|
OC1CCC(=O)COC1
|
O=C1CCC(O)COC1
| false
|
CC1CCCC(C)CC1
|
O=C1CCCCOC1
| 130.143
| 31.0668
| -0.2732
| 3
| 1
|
116,950
| 5.68935
| 0.45769
| 0.43705
| 0.7652
| 84.84
| -0.2454
| 0.057
| 0.3025
| 2,470.542
| 0.179428
| -424.197705
| -424.186285
| -424.185341
| -424.23608
| 39.53
|
CC(O)CC#CCCO
|
CC(O)CC#CCCO
| true
|
CCCCCCC(C)C
| 128.171
| 35.7766
| 0.1431
| 2
| 2
|
|
36,805
| 7.69621
| 0.48158
| 0.47279
| 4.3612
| 84.99
| -0.2464
| 0.0235
| 0.2699
| 2,279.3185
| 0.182513
| -383.257517
| -383.247502
| -383.246558
| -383.294034
| 35.365
|
N#CCNCCC1CC1
|
N#CCNCCC1CC1
| true
|
CCCCCCC1CC1
|
C1CC1
| 124.187
| 35.8237
| 0.89968
| 2
| 1
|
18,552
| 3.73241
| 2.02204
| 1.65201
| 2.783
| 68.35
| -0.2593
| 0.0293
| 0.2886
| 826.6563
| 0.145123
| -363.885804
| -363.879297
| -363.878353
| -363.916443
| 25.698
|
N=C1OC2CCCC12
|
N=C1OC2CCCC12
| true
|
CC1CC2CCCC12
|
N=C1OC2CCCC12
| 111.144
| 29.9407
| 1.16257
| 2
| 1
|
48,959
| 3.16943
| 1.65505
| 1.40987
| 3.5824
| 72.4
| -0.2304
| -0.0359
| 0.1945
| 943.8608
| 0.138224
| -417.944625
| -417.937784
| -417.936839
| -417.976082
| 27.244
|
O=CC12NC3CC1NC23
|
O=CC12NC3CC1NC32
| false
|
CCC12CC3CC1CC32
|
C1C2NC3C1NC23
| 124.143
| 31.0474
| -1.36
| 3
| 2
|
29,073
| 2.67774
| 1.73515
| 1.05289
| 2.5525
| 84.12
| -0.2175
| -0.066
| 0.1515
| 1,064.3715
| 0.115733
| -416.840842
| -416.833671
| -416.832727
| -416.873083
| 27.714
|
OC1=NC=CC=CC1=N
|
N=c1ccccnc1O
| false
|
CC1CCCCCC1C
|
N=c1ccccnc1
| 122.127
| 31.7565
| 0.26667
| 3
| 2
|
54,806
| 2.54476
| 1.65251
| 1.13445
| 2.5016
| 65.9
| -0.2428
| -0.0341
| 0.2087
| 1,035.5184
| 0.112525
| -453.941759
| -453.933734
| -453.93279
| -453.97479
| 29.828
|
NC(=O)C1C2NC2C1=O
|
NC(=O)C1C(=O)C2NC21
| false
|
CC(C)C1C(C)C2CC21
|
O=C1CC2NC12
| 126.115
| 28.4031
| -1.989
| 3
| 2
|
65,954
| 2.26759
| 1.46677
| 1.36982
| 1.0097
| 81.77
| -0.2519
| 0.0311
| 0.283
| 1,088.1089
| 0.156891
| -385.827628
| -385.81847
| -385.817526
| -385.861233
| 35.288
|
OC1(CCC11CC1)C#C
|
C#CC1(O)CCC12CC2
| false
|
CCC1(C)CCC12CC2
|
C1CC2(C1)CC2
| 122.167
| 34.6838
| 0.9247
| 1
| 1
|
83,083
| 2.47159
| 1.72452
| 1.5452
| 2.4613
| 72.35
| -0.228
| -0.0188
| 0.2092
| 941.1964
| 0.137405
| -421.833989
| -421.826751
| -421.825807
| -421.865312
| 29.202
|
OC1C2CC=CC1C2=O
|
O=C1C2C=CCC1C2O
| false
|
CC1C2CCCC1C2C
|
O=C1C2C=CCC1C2
| 124.139
| 31.7508
| 0.1223
| 2
| 1
|
120,853
| 3.03661
| 0.72316
| 0.63044
| 1.0548
| 84.68
| -0.2418
| 0.0903
| 0.332
| 1,878.8816
| 0.203075
| -425.391968
| -425.381081
| -425.380137
| -425.429314
| 38.094
|
CCOC1CC1COC
|
CCOC1CC1COC
| true
|
CCCC1CC1CCC
|
C1CC1
| 130.187
| 35.397
| 1.0578
| 2
| 0
|
17,177
| 4.11644
| 1.82479
| 1.57816
| 0.5853
| 63.9
| -0.2428
| 0.0537
| 0.2965
| 851.7219
| 0.12871
| -383.62738
| -383.620377
| -383.619433
| -383.658723
| 26.735
|
CCC12OC3C1OC23
|
CCC12OC3C1OC32
| false
|
CCC12CC3C1CC32
|
O1C2C3OC2C13
| 112.128
| 26.556
| 0.315
| 2
| 0
|
120,897
| 5.62227
| 0.69899
| 0.67465
| 1.792
| 80.75
| -0.2557
| 0.0776
| 0.3334
| 1,719.2663
| 0.180881
| -424.181564
| -424.172134
| -424.17119
| -424.216677
| 34.384
|
COCC1CC2(CO2)C1
|
COCC1CC2(CO2)C1
| true
|
CCCC1CC2(CC2)C1
|
C1CC2(C1)CO2
| 128.171
| 33.283
| 0.8118
| 2
| 0
|
106,617
| 2.36058
| 1.57313
| 1.17847
| 2.4849
| 77.84
| -0.2429
| 0.0827
| 0.3255
| 1,133.5806
| 0.183378
| -424.203874
| -424.195371
| -424.194427
| -424.23669
| 33.545
|
CC1C2CC1(CO)OC2
|
CC1C2COC1(CO)C2
| false
|
CCC12CCC(C1)C2C
|
C1OC2CC1C2
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
60,368
| 3.48213
| 0.65514
| 0.59916
| 4.0247
| 88.3
| -0.2383
| 0.0335
| 0.2718
| 1,950.5816
| 0.215447
| -405.58553
| -405.574148
| -405.573203
| -405.623439
| 40.077
|
CC(C)CCN(C)C=O
|
CC(C)CCN(C)C=O
| true
|
CCC(C)CCC(C)C
| 129.203
| 38.149
| 1.1207
| 1
| 0
|
|
81,760
| 3.28447
| 1.24369
| 1.07956
| 2.1048
| 75.81
| -0.2404
| 0.0295
| 0.2699
| 1,134.2055
| 0.133967
| -421.759371
| -421.750467
| -421.749523
| -421.792737
| 33.85
|
OC1C2CC2(C#C)C1O
|
C#CC12CC1C(O)C2O
| false
|
CCC12CC1C(C)C2C
|
C1CC2CC12
| 124.139
| 31.3866
| -0.6387
| 2
| 2
|
99,282
| 3.40694
| 0.76841
| 0.65514
| 1.6896
| 77.16
| -0.2583
| 0.0162
| 0.2745
| 1,764.2088
| 0.178562
| -461.389953
| -461.378765
| -461.37782
| -461.428507
| 38.012
|
COC(=O)COC(C)C
|
COC(=O)COC(C)C
| true
|
CCC(C)CCC(C)C
| 132.159
| 33.104
| 0.5844
| 3
| 0
|
|
58,889
| 2.9632
| 1.28804
| 1.08011
| 1.199
| 84.93
| -0.2245
| 0.0826
| 0.3071
| 1,245.6872
| 0.205917
| -388.291595
| -388.282402
| -388.281458
| -388.325294
| 35.875
|
CC(C)C12CC1CCO2
|
CC(C)C12CC1CCO2
| true
|
CC(C)C12CCCC1C2
|
C1CC2CC2O1
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
11,061
| 3.16532
| 2.25833
| 1.87466
| 1.3277
| 72.94
| -0.2487
| 0.0755
| 0.3243
| 831.4698
| 0.179882
| -349.035383
| -349.028383
| -349.027438
| -349.066105
| 28.62
|
CC12CCC(CC1)O2
|
CC12CCC(CC1)O2
| true
|
CC12CCC(CC1)C2
|
C1CC2CCC1O2
| 112.172
| 31.746
| 1.7179
| 1
| 0
|
67,409
| 2.72642
| 1.53474
| 1.27851
| 3.8568
| 78.81
| -0.2389
| 0.0196
| 0.2586
| 1,033.7379
| 0.137362
| -380.829083
| -380.821401
| -380.820457
| -380.861141
| 29.648
|
CC12C3NC1CC23C#N
|
CC12C3CC1(C#N)C2N3
| false
|
CCC12CC3CC1C32C
|
C1C2NC3C1C23
| 120.155
| 31.4817
| 0.26038
| 2
| 1
|
131,543
| 3.03984
| 1.6123
| 1.0983
| 3.2831
| 71.51
| -0.1924
| 0.0152
| 0.2076
| 1,045.9927
| 0.128211
| -434.061184
| -434.053823
| -434.052878
| -434.09312
| 28.312
|
OC1CNC2=C1NN=C2
|
OC1CNc2cn[nH]c21
| false
|
CC1CCC2CCCC12
|
c1n[nH]c2c1NCC2
| 125.131
| 32.0372
| -0.1314
| 3
| 3
|
66,486
| 3.09232
| 1.72801
| 1.40711
| 2.2798
| 74.85
| -0.2166
| 0.0679
| 0.2845
| 968.084
| 0.147755
| -401.865757
| -401.858424
| -401.85748
| -401.896946
| 30.096
|
CC12C3N1C1CC3(O)C21
|
CC12C3C4CC3(O)C1N42
| false
|
CC12CC3C4C1C4(C)C32
|
C1C2C3C1N1C2C31
| 123.155
| 30.8768
| -0.4239
| 2
| 1
|
120,781
| 3.29975
| 0.8634
| 0.76465
| 1.8171
| 75.25
| -0.2482
| 0.0743
| 0.3225
| 1,526.0376
| 0.17068
| -440.226141
| -440.216731
| -440.215787
| -440.261321
| 34.037
|
OCCC1OC1C1CN1
|
OCCC1OC1C1CN1
| true
|
CCCC1CC1C1CC1
|
C1NC1C1CO1
| 129.159
| 32.1545
| -0.892
| 3
| 2
|
62,670
| 2.96424
| 1.38125
| 1.18825
| 1.317
| 82.83
| -0.2411
| 0.0772
| 0.3183
| 1,139.7456
| 0.181294
| -387.048424
| -387.039591
| -387.038646
| -387.080971
| 35.492
|
CC1(O)C2C3CC3(C)C12
|
CC1(O)C2C3CC3(C)C21
| false
|
CC1(C)C2C3CC3(C)C21
|
C1C2C1C1CC21
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
96,044
| 2.53487
| 1.21783
| 0.95113
| 4.1973
| 72.63
| -0.27
| 0.008
| 0.278
| 1,277.0872
| 0.158924
| -460.203704
| -460.194608
| -460.193664
| -460.238519
| 32.264
|
CC1CCOC1OC=O
|
CC1CCOC1OC=O
| true
|
CCCC1CCCC1C
|
C1CCOC1
| 130.143
| 30.67
| 0.5419
| 3
| 0
|
36,641
| 5.91837
| 0.78668
| 0.76667
| 1.4807
| 75.47
| -0.2425
| 0.0249
| 0.2675
| 1,474.6847
| 0.133665
| -421.697432
| -421.689081
| -421.688137
| -421.731454
| 30.898
|
C#CCOC1C2CC1O2
|
C#CCOC1C2CC1O2
| true
|
CCCCC1C2CC1C2
|
C1C2CC1O2
| 124.139
| 31.851
| 0.1759
| 2
| 0
|
64,995
| 3.65437
| 1.0479
| 0.88086
| 4.0803
| 71.82
| -0.2503
| -0.0231
| 0.2273
| 1,295.6413
| 0.135687
| -455.161242
| -455.152459
| -455.151515
| -455.195153
| 32.662
|
OC1(CC1)C(=N)NC=O
|
N=C(NC=O)C1(O)CC1
| false
|
CCCC(C)C1(C)CC1
|
C1CC1
| 128.131
| 31.1102
| -0.76543
| 3
| 3
|
9,286
| 5.12209
| 0.87049
| 0.78573
| 3.6429
| 70.02
| -0.2473
| 0.0348
| 0.2821
| 1,452.2613
| 0.16424
| -402.23055
| -402.220955
| -402.220011
| -402.265814
| 33.606
|
CCC(O)CNC=O
|
CCC(O)CNC=O
| true
|
CCCCC(C)CC
| 117.148
| 30.3645
| -0.4967
| 2
| 2
|
|
46,643
| 2.37154
| 1.51486
| 1.37493
| 3.0669
| 77.92
| -0.2387
| -0.0167
| 0.222
| 1,032.2847
| 0.136021
| -384.678622
| -384.670735
| -384.669791
| -384.711096
| 30.648
|
O=C1CCC2C(C#C)C12
|
C#CC1C2CCC(=O)C12
| false
|
CCC1C2CCC(C)C12
|
O=C1CCC2CC12
| 120.151
| 33.544
| 0.8447
| 1
| 0
|
123,164
| 7.02342
| 0.44904
| 0.43797
| 0.8386
| 91.68
| -0.2478
| 0.0913
| 0.3391
| 2,592.3805
| 0.227379
| -389.477376
| -389.466314
| -389.46537
| -389.515174
| 39.154
|
CCOCCCC1CC1
|
CCOCCCC1CC1
| true
|
CCCCCCC1CC1
|
C1CC1
| 128.215
| 38.451
| 2.2131
| 1
| 0
|
44,419
| 3.34765
| 1.43655
| 1.40881
| 3.025
| 80.61
| -0.2384
| -0.0099
| 0.2285
| 1,006.1875
| 0.161519
| -385.827549
| -385.82063
| -385.819686
| -385.858652
| 28.957
|
O=C1CC2C3CC12CC3
|
O=C1CC2C3CCC12C3
| false
|
CC1CC2C3CCC12C3
|
O=C1CC2C3CCC12C3
| 122.167
| 32.888
| 1.3755
| 1
| 0
|
39,966
| 3.46527
| 1.33154
| 1.11445
| 0.3452
| 89.88
| -0.2212
| 0.0235
| 0.2447
| 1,165.4867
| 0.184193
| -349.92489
| -349.91715
| -349.916206
| -349.956911
| 31.583
|
C1CC11CC2=CCCC12
|
C1=C2CC3(CC3)C2CC1
| false
|
C1CC2CC3(CC3)C2C1
|
C1=C2CC3(CC3)C2CC1
| 120.195
| 37.091
| 2.5067
| 0
| 0
|
129,441
| 2.85155
| 1.5093
| 0.99335
| 3.3777
| 65.6
| -0.2309
| -0.0349
| 0.1959
| 1,093.8563
| 0.102306
| -470.037923
| -470.030002
| -470.029058
| -470.070454
| 29.934
|
NC(=O)C1=CON=C1N
|
NC(=O)c1conc1N
| false
|
CC(C)C1CCCC1C
|
c1cnoc1
| 127.103
| 29.4333
| -0.6443
| 4
| 2
|
73,452
| 2.28331
| 1.87768
| 1.55794
| 2.1089
| 74.3
| -0.2281
| 0.0696
| 0.2978
| 970.2253
| 0.159748
| -422.994899
| -422.987004
| -422.98606
| -423.026658
| 31.607
|
CC12COC3CC1C23O
|
CC12COC3CC1C32O
| false
|
CC12CCC3CC1C32C
|
C1OC2CC3C1C23
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
124,163
| 3.38414
| 0.99014
| 0.77337
| 1.9237
| 88.06
| -0.2149
| 0.0047
| 0.2196
| 1,462.9057
| 0.135977
| -380.881583
| -380.872135
| -380.871191
| -380.918606
| 32.564
|
CC#CC1=NNC=C1C
|
CC#Cc1n[nH]cc1C
| false
|
CCCC1CCCC1C
|
c1cn[nH]c1
| 120.155
| 35.8767
| 1.08952
| 1
| 1
|
114,693
| 3.53472
| 0.9643
| 0.86939
| 0.2354
| 92.58
| -0.2493
| 0.0817
| 0.331
| 1,494.2793
| 0.229754
| -352.370274
| -352.36073
| -352.359786
| -352.40442
| 37.408
|
CCC1CC2CC2(C)C1
|
CCC1CC2CC2(C)C1
| true
|
CCC1CC2CC2(C)C1
|
C1CC2CC2C1
| 124.227
| 39.229
| 2.8326
| 0
| 0
|
21,540
| 3.72253
| 1.96892
| 1.28902
| 1.1074
| 61.59
| -0.2384
| -0.0511
| 0.1873
| 840.1996
| 0.074698
| -389.772759
| -389.766121
| -389.765177
| -389.803591
| 24.201
|
NC1=C(NN=N1)C#N
|
N#Cc1[nH]nnc1N
| false
|
CCC1CCCC1C
|
c1c[nH]nn1
| 109.092
| 25.5101
| -0.74142
| 4
| 2
|
51,243
| 3.55829
| 1.12189
| 0.98149
| 3.1032
| 68.99
| -0.2622
| -0.0063
| 0.2559
| 1,203.2408
| 0.134778
| -458.943091
| -458.934811
| -458.933867
| -458.977418
| 29.637
|
O=COC12CCC1OC2
|
O=COC12CCC1OC2
| true
|
CCCC12CCC1CC2
|
C1CC2OCC12
| 128.127
| 28.854
| 0.0908
| 3
| 0
|
17,594
| 2.81538
| 2.50601
| 1.88094
| 2.3371
| 56.48
| -0.2373
| 0.06
| 0.2972
| 743.2451
| 0.105634
| -419.59724
| -419.59026
| -419.589316
| -419.627968
| 27.096
|
OC12CC1(O)C1OC21
|
OC12CC1(O)C1OC12
| false
|
CC12CC1(C)C1CC12
|
C1C2C1C1OC21
| 114.1
| 23.1776
| -1.3667
| 3
| 2
|
131,679
| 2.71486
| 1.489
| 0.96733
| 3.2353
| 69.61
| -0.2601
| -0.0918
| 0.1683
| 1,119.6835
| 0.099493
| -469.954156
| -469.945928
| -469.944984
| -469.987322
| 29.523
|
OCC1=CN=NOC1=N
|
N=c1onncc1CO
| false
|
CCC1CCCCC1C
|
N=c1ccnno1
| 127.103
| 26.0755
| -0.95863
| 5
| 2
|
132,493
| 3.02536
| 1.30831
| 0.92375
| 2.2998
| 78.86
| -0.2408
| -0.0221
| 0.2186
| 1,215.3618
| 0.135535
| -426.046574
| -426.038335
| -426.037391
| -426.0793
| 31.017
|
CC1=CC(F)=CN=C1C
|
Cc1cc(F)cnc1C
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 125.146
| 33.669
| 1.83754
| 1
| 0
|
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