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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
62,138
| 4.7793
| 0.67304
| 0.64676
| 4.0368
| 77.61
| -0.2636
| 0.0147
| 0.2783
| 1,697.7797
| 0.15833
| -419.255457
| -419.245245
| -419.244301
| -419.29212
| 35.318
|
CC(CNC=O)CC#N
|
CC(CC#N)CNC=O
| false
|
CCCCC(C)CCC
| 126.159
| 33.4607
| 0.28218
| 2
| 1
|
|
56,229
| 5.12438
| 0.62881
| 0.56612
| 4.9082
| 69.72
| -0.2508
| -0.0163
| 0.2344
| 1,889.663
| 0.144537
| -476.290721
| -476.280105
| -476.279161
| -476.329015
| 35.801
|
CC(=O)CCOC(N)=O
|
CC(=O)CCOC(N)=O
| true
|
CC(C)CCCC(C)C
| 131.131
| 30.8334
| 0.0608
| 3
| 1
|
|
11,972
| 2.87066
| 1.97166
| 1.75119
| 2.4142
| 67.89
| -0.2267
| 0.0665
| 0.2931
| 868.0129
| 0.151644
| -384.904857
| -384.896617
| -384.895673
| -384.93706
| 31.46
|
CC1(O)COC11CC1
|
CC1(O)COC12CC2
| false
|
CC1(C)CCC12CC2
|
C1CC2(CC2)O1
| 114.144
| 28.5408
| 0.3002
| 2
| 1
|
102,036
| 2.14756
| 1.40146
| 0.91312
| 1.6273
| 71.28
| -0.2642
| -0.0166
| 0.2476
| 1,296.2932
| 0.145622
| -476.282744
| -476.272645
| -476.271701
| -476.318691
| 34.3
|
CCN(C=O)C(=O)OC
|
CCN(C=O)C(=O)OC
| true
|
CCC(C)C(CC)CC
| 131.131
| 30.849
| 0.2311
| 3
| 0
|
|
123,832
| 3.58369
| 1.56087
| 1.12915
| 3.3024
| 67.02
| -0.2604
| -0.0393
| 0.221
| 1,005.8032
| 0.114502
| -453.926601
| -453.919845
| -453.918901
| -453.957807
| 26.034
|
C1CC2=C(CO1)ON=N2
|
C1Cc2nnoc2CO1
| false
|
C1CCC2CCCC2C1
|
C1Cc2nnoc2CO1
| 126.115
| 27.658
| 0.1423
| 4
| 0
|
39,848
| 2.88841
| 1.76594
| 1.37701
| 1.5129
| 71.4
| -0.229
| 0.0526
| 0.2816
| 952.7243
| 0.137794
| -417.922502
| -417.915696
| -417.914752
| -417.953536
| 27.899
|
C1OC11C2NC2C2NC12
|
C1OC12C1NC1C1NC12
| false
|
C1C2C3CC3C3(CC3)C12
|
C1OC12C1NC1C1NC12
| 124.143
| 30.1064
| -1.5502
| 3
| 2
|
21,034
| 3.91161
| 1.81928
| 1.26134
| 1.8818
| 63.71
| -0.23
| 0.0336
| 0.2636
| 938.5634
| 0.119609
| -396.023521
| -396.015516
| -396.014571
| -396.056208
| 28.052
|
CN1N=C(C)N=C1O
|
Cc1nc(O)n(C)n1
| false
|
CC1CC(C)C(C)C1
|
c1nc[nH]n1
| 113.12
| 27.4048
| -0.17088
| 4
| 1
|
131,741
| 2.0398
| 1.80698
| 1.00772
| 5.1999
| 66.19
| -0.2828
| -0.0507
| 0.2321
| 1,088.292
| 0.091294
| -448.933062
| -448.925205
| -448.924261
| -448.966893
| 27.404
|
OCC1=NNN=C1C#N
|
N#Cc1n[nH]nc1CO
| false
|
CCC1CCCC1CC
|
c1cn[nH]n1
| 124.103
| 27.0205
| -0.83132
| 4
| 2
|
28,212
| 4.54397
| 1.22203
| 0.98833
| 1.4316
| 79.77
| -0.2133
| 0.0134
| 0.2267
| 1,207.3562
| 0.149929
| -402.000702
| -401.992834
| -401.99189
| -402.033457
| 29.265
|
CC1=NC2=C(CCC2)O1
|
Cc1nc2c(o1)CCC2
| false
|
CC1CC2CCCC2C1
|
c1nc2c(o1)CCC2
| 123.155
| 33.265
| 1.47172
| 2
| 0
|
110,996
| 2.82427
| 1.48348
| 1.22769
| 3.0237
| 75.11
| -0.2316
| 0.0062
| 0.2378
| 1,066.8459
| 0.159689
| -422.981223
| -422.973139
| -422.972194
| -423.013456
| 32.579
|
OCC1C2CC1(O)C=C2
|
OCC1C2C=CC1(O)C2
| false
|
CCC1C2CCC1(C)C2
|
C1=CC2CC1C2
| 126.155
| 32.7726
| -0.0843
| 2
| 2
|
133,552
| 3.01706
| 1.33289
| 1.32606
| 2.9179
| 54.46
| -0.2575
| 0.0676
| 0.325
| 979.6806
| 0.097007
| -568.120229
| -568.112866
| -568.111922
| -568.152935
| 27.539
|
FC(F)(F)C12CC(C1)O2
|
FC(F)(F)C12CC(C1)O2
| true
|
CC(C)(C)C12CC(C1)C2
|
C1C2CC1O2
| 138.088
| 22.893
| 1.4801
| 1
| 0
|
40,201
| 3.07775
| 1.5917
| 1.27338
| 1.2114
| 71.18
| -0.2442
| 0.0612
| 0.3054
| 1,012.1944
| 0.149581
| -439.034358
| -439.027071
| -439.026127
| -439.066279
| 28.422
|
C1NC11COC2COC12
|
C1OC2C1OCC21CN1
| false
|
C1CC2C1CCC21CC1
|
C1OC2C1OCC21CN1
| 127.143
| 30.2137
| -0.874
| 3
| 1
|
57,149
| 3.41593
| 0.70167
| 0.60907
| 4.0363
| 88.35
| -0.2617
| -0.0566
| 0.2051
| 1,811.5027
| 0.156811
| -385.858591
| -385.848467
| -385.847523
| -385.896346
| 34.974
|
CC(C#CC=O)C1CC1
|
CC(C#CC=O)C1CC1
| true
|
CCCCC(C)C1CC1
|
C1CC1
| 122.167
| 35.728
| 1.2348
| 1
| 0
|
128,148
| 2.23447
| 1.5386
| 0.92047
| 2.1362
| 84.34
| -0.1903
| -0.0108
| 0.1795
| 1,223.6664
| 0.124998
| -396.909957
| -396.901188
| -396.900244
| -396.94354
| 32.226
|
CNC1=C(NN=C1)C#C
|
C#Cc1[nH]ncc1NC
| false
|
CCC1CCCC1CC
|
c1cn[nH]c1
| 121.143
| 36.0694
| 0.4327
| 2
| 2
|
9,357
| 7.71213
| 0.80881
| 0.7457
| 2.4503
| 66.62
| -0.2608
| 0.0171
| 0.2779
| 1,534.9037
| 0.150662
| -422.09839
| -422.088514
| -422.08757
| -422.134558
| 32.438
|
CCOCC(=O)OC
|
CCOCC(=O)OC
| true
|
CCCCC(C)CC
| 118.132
| 28.509
| 0.1959
| 3
| 0
|
|
79,462
| 2.46022
| 1.87596
| 1.46978
| 1.4787
| 77.41
| -0.2263
| 0.0649
| 0.2913
| 982.8176
| 0.172636
| -403.091414
| -403.08374
| -403.082796
| -403.123022
| 31.317
|
CC12CN3CC1C3C2O
|
CC12CN3CC1C3C2O
| true
|
CC1C2C3CC2C1(C)C3
|
C1C2CN3CC2C13
| 125.171
| 32.9648
| -0.3188
| 2
| 1
|
45,372
| 2.99914
| 1.63145
| 1.42391
| 4.8269
| 66.65
| -0.2609
| 0.0089
| 0.2697
| 950.2923
| 0.138933
| -459.018865
| -459.012048
| -459.011104
| -459.050359
| 26.953
|
O=C1CC2COC(C2)O1
|
O=C1CC2COC(C2)O1
| true
|
CC1CC2CCC(C1)C2
|
O=C1CC2COC(C2)O1
| 128.127
| 28.556
| 0.2959
| 3
| 0
|
3,863
| 8.00909
| 2.08678
| 1.65781
| 2.8238
| 49.28
| -0.2172
| 0.0235
| 0.2407
| 680.8995
| 0.079578
| -376.570473
| -376.564499
| -376.563555
| -376.599912
| 22.588
|
NC1=CC(O)=NO1
|
Nc1cc(O)no1
| false
|
CC1CCC(C)C1
|
c1cnoc1
| 100.077
| 22.5802
| -0.0376
| 4
| 2
|
24,515
| 3.98309
| 1.70602
| 1.19443
| 1.2945
| 75.96
| -0.2405
| -0.0275
| 0.213
| 947.3893
| 0.105723
| -399.644019
| -399.638263
| -399.637319
| -399.674024
| 23.532
|
O1C=NC2=C1C=CC=C2
|
c1ccc2ocnc2c1
| false
|
C1CCC2CCCC2C1
|
c1ccc2ocnc2c1
| 119.123
| 34.009
| 1.8278
| 2
| 0
|
62,763
| 3.75829
| 1.25578
| 1.21596
| 5.0577
| 68.04
| -0.2765
| 0.0384
| 0.3149
| 1,080.5134
| 0.135228
| -458.999421
| -458.99127
| -458.990326
| -459.032043
| 30.583
|
CC1(C)C2OC(=O)OC12
|
CC1(C)C2OC(=O)OC21
| false
|
CC1CC2C(C1)C2(C)C
|
O=C1OC2CC2O1
| 128.127
| 28.923
| 0.9302
| 3
| 0
|
124,938
| 2.29123
| 1.84424
| 1.03478
| 5.596
| 74.96
| -0.258
| -0.0768
| 0.1812
| 1,107.15
| 0.122685
| -437.908429
| -437.899637
| -437.898693
| -437.943827
| 30.887
|
CC1=C(C)C(=O)ON=C1
|
Cc1cnoc(=O)c1C
| false
|
CC1CCCC(C)C1C
|
O=c1cccno1
| 125.127
| 32.247
| 0.65164
| 3
| 0
|
37,360
| 2.45182
| 1.93875
| 1.88974
| 1.4028
| 76.7
| -0.2236
| 0.0826
| 0.3062
| 897.3662
| 0.175524
| -403.119172
| -403.112575
| -403.111631
| -403.149674
| 28.198
|
C1C2C3CC(COC3)N12
|
C1OCC2CC1C1CN21
| false
|
C1CC2CC(C1)C1CC21
|
C1OCC2CC1C1CN21
| 125.171
| 33.208
| 0.0893
| 2
| 0
|
16,338
| 2.96569
| 1.84644
| 1.4136
| 1.7763
| 71.34
| -0.2302
| 0.0618
| 0.2919
| 961.3849
| 0.165097
| -365.018378
| -365.010047
| -365.009103
| -365.051085
| 31.233
|
CCC12CN1CC2O
|
CCC12CN1CC2O
| true
|
CCC12CC1CC2C
|
C1CN2CC12
| 113.16
| 30.6018
| -0.1747
| 2
| 1
|
110,974
| 2.33147
| 1.24251
| 1.06192
| 1.8234
| 86.57
| -0.2295
| 0.0911
| 0.3205
| 1,323.231
| 0.203684
| -388.240221
| -388.230329
| -388.229385
| -388.274647
| 37.505
|
CCC1C2OC1(C)C2C
|
CCC1C2OC1(C)C2C
| true
|
CCC1C2CC1(C)C2C
|
C1C2CC1O2
| 126.199
| 36.223
| 1.8198
| 1
| 0
|
125,379
| 2.94745
| 1.26623
| 0.97975
| 4.8344
| 74.58
| -0.2466
| 0.0087
| 0.2553
| 1,182.5819
| 0.125761
| -396.974697
| -396.966211
| -396.965267
| -397.008603
| 30.36
|
CC1=CNN=C1CC#N
|
Cc1c[nH]nc1CC#N
| false
|
CCCC1CCCC1C
|
c1cn[nH]c1
| 121.143
| 32.6417
| 0.7842
| 2
| 1
|
62,571
| 2.40819
| 1.47512
| 1.17503
| 2.8011
| 77.48
| -0.2349
| -0.0071
| 0.2278
| 1,124.0282
| 0.156503
| -423.023119
| -423.013939
| -423.012995
| -423.056325
| 35.371
|
CC1(O)C2C(=O)CC12C
|
CC1(O)C2C(=O)CC21C
| false
|
CC1CC2(C)C1C2(C)C
|
O=C1CC2CC12
| 126.155
| 31.8448
| 0.3463
| 2
| 1
|
43,757
| 3.33596
| 1.28056
| 1.08503
| 2.9802
| 78.63
| -0.2513
| 0.0208
| 0.272
| 1,153.2146
| 0.147842
| -401.908463
| -401.900625
| -401.899681
| -401.941187
| 30.559
|
N=C1OC2(CC12)C1CC1
|
N=C1OC2(C3CC3)CC12
| false
|
CC1CC2(C3CC3)CC12
|
N=C1OC2(C3CC3)CC12
| 123.155
| 32.3737
| 1.16257
| 2
| 1
|
28,758
| 3.95229
| 1.05792
| 0.96212
| 2.6157
| 66.07
| -0.2241
| 0.0164
| 0.2405
| 1,205.2618
| 0.102224
| -470.032538
| -470.02461
| -470.023665
| -470.06597
| 28.64
|
OC1=NC=C(NC=N)O1
|
N=CNc1cnc(O)o1
| false
|
CCCC1CCC(C)C1
|
c1cocn1
| 127.103
| 30.5742
| 0.39917
| 4
| 3
|
37,257
| 3.17932
| 2.16865
| 1.73542
| 1.3131
| 76.32
| -0.2133
| 0.0677
| 0.281
| 834.9344
| 0.150869
| -364.722162
| -364.716282
| -364.715338
| -364.75189
| 26.324
|
C1C2C3C4C3C3C4N3C12
|
C1C2C3C4C3C3C4N3C12
| true
|
C1C2C1C1C3C4C2C4C13
|
C1C2C3C4C3C3C4N3C12
| 119.167
| 31.78
| 0.3171
| 1
| 0
|
44,299
| 3.89519
| 1.78441
| 1.56825
| 4.5978
| 66.94
| -0.239
| 0.0068
| 0.2458
| 838.2793
| 0.116113
| -416.7737
| -416.767918
| -416.766973
| -416.803676
| 24.318
|
O=C1NC2C3C4C2C1N34
|
O=C1NC2C3C1N1C2C31
| false
|
CC1CC2C3C1C1C2C31
|
O=C1NC2C3C1N1C2C31
| 122.127
| 28.6237
| -1.4504
| 2
| 1
|
119,823
| 4.19314
| 0.80265
| 0.70791
| 3.2563
| 75.37
| -0.2125
| 0.0014
| 0.214
| 1,558.0373
| 0.147292
| -439.130563
| -439.12142
| -439.120476
| -439.165278
| 33.11
|
OCCC1=CCC(=O)N1
|
O=C1CC=C(CCO)N1
| false
|
CCCC1CCC(C)C1
|
O=C1CC=CN1
| 127.143
| 32.5455
| -0.2274
| 2
| 2
|
62,849
| 2.66891
| 1.53597
| 1.35014
| 3.1181
| 82.06
| -0.2298
| -0.0032
| 0.2266
| 1,068.0999
| 0.183054
| -387.104669
| -387.096364
| -387.09542
| -387.136934
| 33.549
|
CC1(C)C2CC1C(=O)C2
|
CC1(C)C2CC(=O)C1C2
| false
|
CC1CC2CC1C2(C)C
|
O=C1CC2CC1C2
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
91,284
| 3.00712
| 1.37948
| 1.12969
| 2.7736
| 71.38
| -0.2471
| 0.0259
| 0.273
| 1,096.1098
| 0.149857
| -439.122543
| -439.114854
| -439.11391
| -439.154959
| 30.232
|
OC1CC2CC(=O)NC12
|
O=C1CC2CC(O)C2N1
| false
|
CC1CC2CC(C)C2C1
|
O=C1CC2CCC2N1
| 127.143
| 30.6615
| -0.7443
| 2
| 2
|
14,689
| 9.87057
| 0.59889
| 0.57374
| 0.884
| 83.09
| -0.2462
| 0.0411
| 0.2873
| 1,929.4683
| 0.150838
| -310.613091
| -310.603193
| -310.602248
| -310.650228
| 34.043
|
CCCC#CCC#C
|
C#CCC#CCCC
| false
|
CCCCCCCC
| 106.168
| 36.134
| 1.8132
| 0
| 0
|
|
61,145
| 3.20713
| 1.01395
| 0.89067
| 2.8846
| 79.05
| -0.2466
| -0.0452
| 0.2014
| 1,307.5668
| 0.122409
| -396.897834
| -396.887989
| -396.887044
| -396.933802
| 34.082
|
CN(CC#C)C(=N)C#N
|
C#CCN(C)C(=N)C#N
| false
|
CCCC(C)C(C)CC
| 121.143
| 34.8027
| 0.05225
| 2
| 1
|
|
46,192
| 3.09886
| 1.61599
| 1.21787
| 2.1891
| 73.28
| -0.2282
| -0.0377
| 0.1905
| 1,012.4383
| 0.137271
| -417.920109
| -417.912828
| -417.911883
| -417.952039
| 28.467
|
O=C1CNC11C2CC1N2
|
O=C1CNC12C1CC2N1
| false
|
CC1CCC12C1CC2C1
|
O=C1CNC12C1CC2N1
| 124.143
| 31.0694
| -1.3584
| 3
| 2
|
101,441
| 2.78765
| 0.98526
| 0.82449
| 1.4067
| 88.96
| -0.2541
| 0.0684
| 0.3226
| 1,538.5593
| 0.227858
| -389.489214
| -389.478566
| -389.477622
| -389.524792
| 39.912
|
CCC(O)C1CCC1C
|
CCC(O)C1CCC1C
| true
|
CCC(C)C1CCC1C
|
C1CCC1
| 128.215
| 38.1858
| 1.8034
| 1
| 1
|
55,648
| 3.05435
| 1.02758
| 0.93104
| 3.208
| 76.92
| -0.2534
| -0.0278
| 0.2256
| 1,349.5062
| 0.166259
| -440.312053
| -440.301225
| -440.300281
| -440.348657
| 38.2
|
CC(=N)OC(C)(C)C=O
|
CC(=N)OC(C)(C)C=O
| true
|
CCC(C)(C)CC(C)C
| 129.159
| 34.6287
| 0.97767
| 3
| 1
|
|
29,012
| 2.6353
| 1.55969
| 0.98064
| 3.4646
| 79.19
| -0.2293
| -0.0747
| 0.1546
| 1,120.4952
| 0.114465
| -416.874831
| -416.867139
| -416.866195
| -416.907064
| 28.946
|
NC1=CN=CC=C1C=O
|
Nc1cnccc1C=O
| false
|
CCC1CCCCC1C
|
c1ccncc1
| 122.127
| 34.0369
| 0.4763
| 3
| 1
|
71,290
| 2.57085
| 1.87711
| 1.42266
| 1.434
| 81.41
| -0.2324
| 0.091
| 0.3234
| 1,004.3386
| 0.184804
| -387.069607
| -387.062094
| -387.06115
| -387.100904
| 31.286
|
CC12CC3C(COC1)C23
|
CC12COCC3C(C1)C32
| false
|
CC12CCCC3C(C1)C32
|
C1OCC2C3CC1C23
| 124.183
| 34.013
| 1.2888
| 1
| 0
|
8,229
| 5.42872
| 1.03755
| 1.00615
| 3.5171
| 69.96
| -0.2391
| 0.0594
| 0.2985
| 1,216.7394
| 0.155133
| -381.154633
| -381.146298
| -381.145353
| -381.188258
| 30.81
|
NC(=O)NC1CCC1
|
NC(=O)NC1CCC1
| true
|
CC(C)CC1CCC1
|
C1CCC1
| 114.148
| 30.3581
| 0.2072
| 1
| 2
|
57,101
| 3.09169
| 1.18826
| 0.90979
| 4.9049
| 72.6
| -0.2686
| 0.036
| 0.3047
| 1,267.8563
| 0.147579
| -439.10253
| -439.093529
| -439.092585
| -439.137615
| 31.722
|
CC(C#N)C1OCCO1
|
CC(C#N)C1OCCO1
| true
|
CCC(C)C1CCCC1
|
C1COCO1
| 127.143
| 30.469
| 0.51898
| 3
| 0
|
45,320
| 3.025
| 1.53937
| 1.13253
| 3.7557
| 78.33
| -0.2402
| 0.0119
| 0.2521
| 1,076.5275
| 0.15034
| -401.986895
| -401.979503
| -401.978559
| -402.01895
| 28.784
|
O=C1CC2CC=CCN12
|
O=C1CC2CC=CCN12
| true
|
CC1CC2CCCCC12
|
O=C1CC2CC=CCN12
| 123.155
| 33.875
| 0.5472
| 1
| 0
|
1,344
| 4.3186
| 2.40191
| 2.35399
| 1.9532
| 60.01
| -0.2445
| 0.0284
| 0.2729
| 675.5047
| 0.136875
| -325.805017
| -325.798027
| -325.797083
| -325.835879
| 25.922
|
CC1(C)CN=CO1
|
CC1(C)CN=CO1
| true
|
CC1(C)CCCC1
|
C1=NCCO1
| 99.133
| 28.523
| 0.8235
| 2
| 0
|
25,163
| 3.2768
| 1.2402
| 0.97713
| 3.8754
| 63.6
| -0.2369
| 0.0006
| 0.2374
| 1,127.7174
| 0.090018
| -452.798536
| -452.790935
| -452.789991
| -452.831862
| 26.913
|
O=C1OC=CN1CC#N
|
N#CCn1ccoc1=O
| false
|
CCCC1CCCC1C
|
O=c1[nH]cco1
| 124.099
| 28.581
| -0.03512
| 4
| 0
|
115,472
| 3.76863
| 0.97142
| 0.81277
| 1.8057
| 68.92
| -0.2661
| -0.0817
| 0.1844
| 1,350.7676
| 0.124163
| -475.034538
| -475.026034
| -475.02509
| -475.068681
| 29.91
|
OCC1COC(C=O)=N1
|
O=CC1=NC(CO)CO1
| false
|
CCC1CCC(CC)C1
|
C1=NCCO1
| 129.115
| 30.3248
| -1.0251
| 4
| 1
|
77,122
| 3.12334
| 1.15112
| 0.97709
| 1.4766
| 73.75
| -0.2461
| -0.0281
| 0.218
| 1,226.2383
| 0.146355
| -439.048824
| -439.039933
| -439.038989
| -439.083075
| 32.547
|
OC1C(CC11CN1)C=O
|
O=CC1CC2(CN2)C1O
| false
|
CCC1CC2(CC2)C1C
|
C1CC2(C1)CN2
| 127.143
| 30.9115
| -1.0919
| 3
| 2
|
61,416
| 2.53034
| 1.1385
| 0.88628
| 7.3482
| 73.38
| -0.2391
| 0.0034
| 0.2424
| 1,330.564
| 0.158911
| -456.402498
| -456.392787
| -456.391843
| -456.437568
| 35.681
|
CC(CC([O-])=O)C(N)=[NH2+]
|
CC(CC(=O)[O-])C(N)=[NH2+]
| false
|
CC(C)CC(C)C(C)C
| 130.147
| 29.9078
| -3.1212
| 2
| 2
|
|
125,786
| 3.62047
| 1.5943
| 1.11456
| 3.7478
| 65.17
| -0.2653
| -0.035
| 0.2304
| 999.0787
| 0.090276
| -452.705399
| -452.698711
| -452.697767
| -452.736573
| 25.2
|
CC1=NOC2=C1C=NO2
|
Cc1noc2oncc12
| false
|
CC1CCC2CCCC12
|
c1noc2oncc12
| 124.099
| 28.807
| 1.12422
| 4
| 0
|
108,171
| 2.64771
| 1.41687
| 1.22927
| 1.7475
| 79.49
| -0.2258
| 0.0054
| 0.2313
| 1,114.2269
| 0.171064
| -403.121482
| -403.11276
| -403.111816
| -403.154885
| 33.485
|
CN1C2C=CCC12CO
|
CN1C2C=CCC21CO
| false
|
CCC12CCCC1C2C
|
C1=CC2NC2C1
| 125.171
| 35.1248
| -0.0086
| 2
| 1
|
61,082
| 3.81388
| 0.76388
| 0.71722
| 2.2133
| 75.78
| -0.2455
| -0.0716
| 0.1739
| 1,563.1091
| 0.132535
| -455.168244
| -455.158115
| -455.157171
| -455.204517
| 35.032
|
CC(C=O)N=C(N)C=O
|
CC(C=O)N=C(N)C=O
| true
|
CCC(C)CC(C)CC
| 128.131
| 33.2124
| -0.8701
| 3
| 1
|
|
77,960
| 3.33484
| 1.20321
| 0.99506
| 3.186
| 77.17
| -0.2735
| 0.0248
| 0.2983
| 1,191.1182
| 0.147626
| -401.903735
| -401.89516
| -401.894216
| -401.936935
| 32.269
|
CC1C2C(O)C1C2C#N
|
CC1C2C(O)C1C2C#N
| true
|
CCC1C2C(C)C1C2C
|
C1C2CC1C2
| 123.155
| 31.2538
| 0.38278
| 2
| 1
|
99,036
| 4.71022
| 0.73907
| 0.64647
| 2.8489
| 79.95
| -0.2507
| -0.0165
| 0.2343
| 1,712.917
| 0.156844
| -456.380802
| -456.3702
| -456.369256
| -456.417658
| 36.479
|
CN=C(C)NC(=O)CO
|
CN=C(C)NC(=O)CO
| true
|
CCC(C)CC(C)CC
| 130.147
| 34.2615
| -0.8569
| 3
| 2
|
|
38,247
| 3.1784
| 1.79985
| 1.47739
| 3.0217
| 73.86
| -0.2493
| 0.0822
| 0.3315
| 935.0198
| 0.162512
| -423.000657
| -422.993943
| -422.992999
| -423.031846
| 27.694
|
C1C2CC11CCOC1O2
|
C1CC23CC(C2)OC3O1
| false
|
C1CC2CC3CC2(C1)C3
|
C1CC23CC(C2)OC3O1
| 126.155
| 30.897
| 0.9118
| 2
| 0
|
50,744
| 2.36233
| 1.59311
| 1.06013
| 4.6248
| 66.71
| -0.247
| -0.0269
| 0.2201
| 1,103.8766
| 0.12462
| -475.056315
| -475.048191
| -475.047247
| -475.089692
| 29.468
|
O=CC1OCCNC1=O
|
O=CC1OCCNC1=O
| true
|
CCC1CCCCC1C
|
O=C1COCCN1
| 129.115
| 28.8137
| -1.2997
| 3
| 1
|
36,121
| 4.07974
| 1.13653
| 1.00582
| 1.9712
| 77.71
| -0.2455
| -0.0007
| 0.2448
| 1,187.0165
| 0.134774
| -384.64427
| -384.636216
| -384.635272
| -384.677125
| 31.117
|
C#CCC12CC=CC1O2
|
C#CCC12CC=CC1O2
| true
|
CCCC12CCCC1C2
|
C1=CC2OC2C1
| 120.151
| 34.811
| 1.1072
| 1
| 0
|
31,556
| 3.31622
| 1.16313
| 0.87156
| 2.9726
| 70.21
| -0.1808
| 0.0407
| 0.2215
| 1,287.3134
| 0.124808
| -471.230088
| -471.221033
| -471.220089
| -471.263705
| 33.05
|
CNC1=NC(O)=C(N)O1
|
CNc1nc(O)c(N)o1
| false
|
CCC1CC(C)C(C)C1
|
c1cocn1
| 129.119
| 32.1269
| 0.0041
| 5
| 3
|
32,767
| 3.26851
| 1.03307
| 0.8148
| 2.8915
| 77.26
| -0.1854
| 0.0296
| 0.215
| 1,403.0135
| 0.148635
| -435.289113
| -435.279803
| -435.278859
| -435.324566
| 33.023
|
COCC1=C(N)N=CN1
|
COCc1[nH]cnc1N
| false
|
CCCC1CCCC1C
|
c1c[nH]cn1
| 127.147
| 33.7131
| 0.1383
| 3
| 2
|
88,153
| 2.38074
| 1.38561
| 1.09389
| 1.2992
| 85.55
| -0.2447
| 0.0906
| 0.3353
| 1,244.5264
| 0.205937
| -388.292794
| -388.283495
| -388.282551
| -388.327038
| 35.826
|
CC1CC11CCOC1C
|
CC1CC12CCOC2C
| false
|
CC1CCCC12CC2C
|
C1CC2(CC2)CO1
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
2,171
| 3.8518
| 2.93944
| 1.77902
| 2.1857
| 53
| -0.234
| -0.0338
| 0.2002
| 682.0474
| 0.114535
| -361.721849
| -361.715404
| -361.71446
| -361.752165
| 23.983
|
OC1CNCC1=O
|
O=C1CNCC1O
| false
|
CC1CCCC1C
|
O=C1CCNC1
| 101.105
| 23.8835
| -1.4804
| 3
| 2
|
107,541
| 1.92398
| 1.57228
| 1.02104
| 1.5306
| 79.25
| -0.2363
| -0.0319
| 0.2044
| 1,229.0438
| 0.169856
| -403.11467
| -403.105506
| -403.104562
| -403.149606
| 33.541
|
CCC12CN1CC2C=O
|
CCC12CN1CC2C=O
| true
|
CCC1CC2CC12CC
|
C1CN2CC12
| 125.171
| 34.149
| 0.2795
| 2
| 0
|
12,979
| 2.89214
| 2.75637
| 1.66826
| 2.8748
| 63.37
| -0.2502
| -0.0624
| 0.1878
| 760.7215
| 0.10748
| -382.551181
| -382.544577
| -382.543632
| -382.581614
| 25.808
|
OC12CC1C=CC2=O
|
O=C1C=CC2CC12O
| false
|
CC1CCC2CC12C
|
O=C1C=CC2CC12
| 110.112
| 27.2038
| -0.1237
| 2
| 1
|
27,396
| 2.09114
| 2.02381
| 1.02867
| 6.2198
| 59.41
| -0.2546
| -0.0189
| 0.2356
| 1,036.8313
| 0.07879
| -506.019349
| -506.011912
| -506.010968
| -506.051536
| 27.336
|
NC1=NC(=O)N=C(O)O1
|
Nc1nc(=O)nc(O)o1
| false
|
CC1CC(C)CC(C)C1
|
O=c1ncocn1
| 129.075
| 26.6452
| -1.2824
| 6
| 2
|
99,840
| 2.10019
| 1.36919
| 1.20489
| 5.4239
| 70.22
| -0.2443
| -0.0065
| 0.2377
| 1,140.1765
| 0.134959
| -451.32345
| -451.313378
| -451.312434
| -451.35829
| 36.799
|
NCC(O)(C#N)C(N)=N
|
N#CC(O)(CN)C(=N)N
| false
|
CCC(C)(CC)C(C)C
| 128.135
| 31.5313
| -1.86425
| 4
| 4
|
|
114,727
| 2.80437
| 1.44314
| 1.15047
| 3.9246
| 67.64
| -0.2518
| -0.0449
| 0.2068
| 1,076.0337
| 0.136308
| -458.964226
| -458.956287
| -458.955343
| -458.997093
| 29.933
|
OCC1CC2OC2C1=O
|
O=C1C(CO)CC2OC12
| false
|
CCC1CC2CC2C1C
|
O=C1CCC2OC12
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
87,020
| 2.11417
| 1.58848
| 1.05482
| 3.1517
| 76.44
| -0.2487
| 0.0093
| 0.258
| 1,160.5166
| 0.134189
| -417.991874
| -417.982328
| -417.981384
| -418.025954
| 35.352
|
CC1NC1(C#C)C(N)=O
|
C#CC1(C(N)=O)NC1C
| false
|
CCC1(C(C)C)CC1C
|
C1CN1
| 124.143
| 33.3561
| -1.1646
| 2
| 2
|
71,686
| 2.74662
| 2.28477
| 1.70309
| 1.1264
| 73.66
| -0.2194
| 0.067
| 0.2864
| 846.4092
| 0.150177
| -401.879726
| -401.873344
| -401.8724
| -401.909965
| 27.424
|
OC12CC3C1C1CC2N31
|
OC12CC3C1C1CC2N13
| false
|
CC12CC3C4C(CC41)C32
|
C1C2C3C1N1C2CC31
| 123.155
| 30.8768
| -0.4239
| 2
| 1
|
132,294
| 2.05322
| 1.88075
| 0.98194
| 3.0227
| 67.58
| -0.2136
| -0.0297
| 0.1839
| 1,084.5329
| 0.089751
| -494.07932
| -494.071895
| -494.070951
| -494.11124
| 28.299
|
NC1=CC(=N)OC(F)=N1
|
N=c1cc(N)nc(F)o1
| false
|
CC1CC(C)CC(C)C1
|
N=c1ccnco1
| 129.094
| 26.7281
| -0.12463
| 4
| 2
|
34,625
| 3.57573
| 1.25085
| 0.95003
| 5.6408
| 75.32
| -0.2684
| -0.0494
| 0.219
| 1,170.0504
| 0.113324
| -416.81102
| -416.803076
| -416.802132
| -416.844225
| 28.602
|
N#CC1=NCC=CCO1
|
N#CC1=NCC=CCO1
| true
|
CCC1CCCCCC1
|
C1=CCOC=NC1
| 122.127
| 33.007
| 0.49488
| 3
| 0
|
117,970
| 3.36542
| 0.86979
| 0.73214
| 3.8824
| 74.2
| -0.2339
| 0.0136
| 0.2475
| 1,577.8141
| 0.16835
| -477.406903
| -477.396246
| -477.395302
| -477.4436
| 37.061
|
COCC(O)C(=N)OC
|
COCC(O)C(=N)OC
| true
|
CCCC(C)C(C)CC
| 133.147
| 32.6185
| -0.38263
| 4
| 2
|
|
87,882
| 3.10934
| 1.27996
| 1.25747
| 1.7142
| 75.53
| -0.235
| 0.0651
| 0.3002
| 1,100.5771
| 0.159125
| -422.964238
| -422.956149
| -422.955205
| -422.997143
| 31.288
|
OC1CC11CC2COC12
|
OC1CC12CC1COC12
| false
|
CC1CC12CC1CCC12
|
C1OC2C1CC21CC1
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
40,271
| 2.98854
| 1.41112
| 1.08909
| 2.137
| 82.28
| -0.2283
| 0.0273
| 0.2557
| 1,153.1961
| 0.172932
| -403.145066
| -403.137102
| -403.136158
| -403.177631
| 31.45
|
C1CC11CCCOC=N1
|
C1=NC2(CCCO1)CC2
| false
|
C1CCCC2(CC1)CC2
|
C1=NC2(CCCO1)CC2
| 125.171
| 35.643
| 1.3577
| 2
| 0
|
9,430
| 6.6865
| 0.77255
| 0.72149
| 3.2363
| 69.04
| -0.2577
| 0.0739
| 0.3317
| 1,583.9745
| 0.174869
| -423.265024
| -423.255015
| -423.254071
| -423.300549
| 34.966
|
CCOCC(O)CO
|
CCOCC(O)CO
| true
|
CCCCC(C)CC
| 120.148
| 29.5856
| -0.6239
| 3
| 2
|
|
114,886
| 3.83812
| 1.09572
| 0.96503
| 2.4514
| 77.88
| -0.2424
| 0.0009
| 0.2434
| 1,257.3709
| 0.160203
| -422.989858
| -422.981743
| -422.980798
| -423.022881
| 31.098
|
OCC1OC2CCC=C12
|
OCC1OC2CCC=C12
| true
|
CCC1CC2CCCC12
|
C1=C2COC2CC1
| 126.155
| 33.0638
| 0.4663
| 2
| 1
|
58,252
| 2.41083
| 1.10466
| 0.9385
| 1.4807
| 81.8
| -0.2601
| 0.0731
| 0.3332
| 1,398.0725
| 0.202636
| -425.415092
| -425.404128
| -425.403184
| -425.451533
| 39.994
|
CC(O)C(C)C1OC1C
|
CC(O)C(C)C1OC1C
| true
|
CC(C)C(C)C1CC1C
|
C1CO1
| 130.187
| 35.1798
| 0.7906
| 2
| 1
|
82,785
| 3.51798
| 1.7191
| 1.47812
| 2.3912
| 72.94
| -0.226
| 0.0725
| 0.2984
| 914.7412
| 0.150692
| -401.892597
| -401.886164
| -401.885219
| -401.923045
| 27.239
|
OC1C2CC3C4C1C2N34
|
OC1C2CC3C4C1C2N34
| true
|
CC1C2CC3C4C1C2C34
|
C1C2CC3C4C1C2N34
| 123.155
| 30.8068
| -0.568
| 2
| 1
|
96,991
| 2.75205
| 1.35378
| 1.12441
| 2.1372
| 82.2
| -0.2429
| 0.0343
| 0.2772
| 1,193.4136
| 0.170183
| -403.138288
| -403.129131
| -403.128187
| -403.172419
| 33.572
|
CN=C1OC2CCC12C
|
CN=C1OC2CCC12C
| true
|
CCC1CC2CCC12C
|
N=C1OC2CCC12
| 125.171
| 35.573
| 1.2136
| 2
| 0
|
16,200
| 3.35007
| 2.45062
| 1.56128
| 3.9663
| 60.34
| -0.226
| -0.032
| 0.194
| 770.2675
| 0.096059
| -398.613231
| -398.606678
| -398.605734
| -398.643855
| 24.764
|
O=C1NC=CC11CO1
|
O=C1NC=CC12CO2
| false
|
CC1CCCC12CC2
|
O=C1NC=CC12CO2
| 111.1
| 25.9657
| -0.6011
| 2
| 1
|
85,516
| 2.4805
| 1.58798
| 1.08318
| 3.2037
| 80.43
| -0.2415
| 0.0285
| 0.27
| 1,151.9133
| 0.172592
| -403.158009
| -403.149878
| -403.148933
| -403.190593
| 32.163
|
CC1CC(=N)OC2CC12
|
CC1CC(=N)OC2CC12
| true
|
CC1CC(C)C2CC2C1
|
N=C1CCC2CC2O1
| 125.171
| 34.4877
| 1.40857
| 2
| 1
|
83,849
| 2.12325
| 1.89486
| 1.30534
| 4.1706
| 75.76
| -0.2321
| 0.0106
| 0.2426
| 1,037.4075
| 0.161798
| -419.215876
| -419.207765
| -419.206821
| -419.248501
| 31.221
|
CN1C2CCNC(=O)C12
|
CN1C2CCNC(=O)C21
| false
|
CC1CCCC2C(C)C12
|
O=C1NCCC2NC12
| 126.159
| 32.9657
| -0.8111
| 2
| 1
|
96,276
| 2.08788
| 1.86131
| 1.15257
| 3.7899
| 76.14
| -0.2528
| 0.0405
| 0.2934
| 1,117.0071
| 0.172278
| -440.305645
| -440.297092
| -440.296148
| -440.33899
| 32.69
|
CC1CCCOC(=N)O1
|
CC1CCCOC(=N)O1
| true
|
CC1CCCCC(C)C1
|
N=C1OCCCCO1
| 129.159
| 33.4597
| 1.13667
| 3
| 1
|
120,646
| 4.34916
| 0.71602
| 0.67881
| 1.5142
| 84.48
| -0.2458
| 0.0829
| 0.3287
| 1,774.7231
| 0.202242
| -425.390318
| -425.379257
| -425.378313
| -425.426947
| 39.255
|
COCC1CC1(C)OC
|
COCC1CC1(C)OC
| true
|
CCCC1CC1(C)CC
|
C1CC1
| 130.187
| 35.397
| 1.0578
| 2
| 0
|
129,812
| 3.19267
| 1.39362
| 0.97371
| 4.2216
| 80.18
| -0.1866
| -0.0105
| 0.1761
| 1,152.7284
| 0.127529
| -430.259727
| -430.25154
| -430.250596
| -430.291972
| 32.193
|
NC1=CC(=N)C(N)=NN1
|
N=c1cc(N)[nH]nc1N
| false
|
CC1CCC(C)C(C)C1
|
N=c1cc[nH]nc1
| 125.135
| 33.2672
| -0.94643
| 4
| 4
|
6,434
| 4.55725
| 1.35847
| 1.26425
| 0.6571
| 59.34
| -0.2552
| -0.0496
| 0.2056
| 947.2085
| 0.103978
| -419.690936
| -419.683287
| -419.682342
| -419.723413
| 28.051
|
OC1(CC(=O)C1)C=O
|
O=CC1(O)CC(=O)C1
| false
|
CCC1(C)CC(C)C1
|
O=C1CCC1
| 114.1
| 25.2548
| -0.7207
| 3
| 1
|
131,659
| 1.72911
| 0.96018
| 0.62814
| 3.357
| 62.35
| -0.2658
| -0.0644
| 0.2014
| 1,622.4534
| 0.08206
| -489.943463
| -489.932043
| -489.931098
| -489.986668
| 33.814
|
OCC1=CC(=O)N=NO1
|
O=c1cc(CO)onn1
| false
|
CCC1CCCC(C)C1
|
O=c1cconn1
| 128.087
| 26.4908
| -1.0779
| 5
| 1
|
99,601
| 2.06987
| 1.34028
| 0.96266
| 1.2034
| 83.88
| -0.2567
| 0.0493
| 0.306
| 1,323.2988
| 0.17903
| -387.044674
| -387.034313
| -387.033369
| -387.080128
| 38.255
|
CCC(C#C)C1(C)CO1
|
C#CC(CC)C1(C)CO1
| false
|
CCC(CC)C1(C)CC1
|
C1CO1
| 124.183
| 36.971
| 1.4347
| 1
| 0
|
65,565
| 3.24052
| 1.02435
| 0.95411
| 1.9071
| 82.4
| -0.2335
| 0.0782
| 0.3117
| 1,357.302
| 0.193226
| -404.30013
| -404.290702
| -404.289758
| -404.335066
| 35.029
|
CC1(CN2CC2)CCO1
|
CC1(CN2CC2)CCO1
| true
|
CC1(CC2CC2)CCC1
|
C1CC(CN2CC2)O1
| 127.187
| 35.414
| 0.481
| 2
| 0
|
124,858
| 3.59509
| 1.31869
| 1.05108
| 2.3615
| 77.56
| -0.2361
| 0.0095
| 0.2455
| 1,148.8201
| 0.149739
| -398.150449
| -398.14243
| -398.141485
| -398.183629
| 30.483
|
CC1(CC1)C1=NNC=N1
|
CC1(c2nc[nH]n2)CC1
| false
|
CC1(C2CCCC2)CC1
|
c1nc(C2CC2)n[nH]1
| 123.159
| 32.9687
| 0.8562
| 2
| 1
|
98,930
| 4.3244
| 0.83211
| 0.70745
| 6.4449
| 72.92
| -0.2577
| -0.0461
| 0.2116
| 1,529.6893
| 0.110132
| -453.963951
| -453.95392
| -453.952976
| -454.000458
| 33.816
|
CNC(=O)NC(=O)C#C
|
C#CC(=O)NC(=O)NC
| false
|
CCC(C)CC(C)CC
| 126.115
| 31.4314
| -0.9248
| 2
| 2
|
|
29,064
| 2.67875
| 1.6564
| 1.02351
| 4.7533
| 83.63
| -0.2191
| -0.0658
| 0.1533
| 1,087.7383
| 0.11483
| -420.674334
| -420.667113
| -420.666169
| -420.706223
| 28.013
|
OC1=CC=CC=CC1=O
|
O=c1cccccc1O
| false
|
CC1CCCCCC1C
|
O=c1cccccc1
| 122.123
| 34.3768
| 0.7524
| 2
| 1
|
106,664
| 2.61526
| 1.18291
| 1.01483
| 1.3884
| 79.02
| -0.2466
| 0.0693
| 0.3159
| 1,269.6977
| 0.181126
| -424.194226
| -424.18454
| -424.183595
| -424.228508
| 36.659
|
CC12CC1(CO)CC2O
|
CC12CC1(CO)CC2O
| true
|
CCC12CC(C)C1(C)C2
|
C1CC2CC12
| 128.171
| 32.8666
| 0.1397
| 2
| 2
|
55,244
| 4.04861
| 0.96423
| 0.91404
| 4.8248
| 70.73
| -0.2563
| 0.0097
| 0.266
| 1,292.4338
| 0.137333
| -455.202099
| -455.193436
| -455.192492
| -455.236446
| 31.414
|
NC(=O)C1COC(=N)C1
|
N=C1CC(C(N)=O)CO1
| false
|
CC1CCC(C(C)C)C1
|
N=C1CCCO1
| 128.131
| 30.9801
| -0.51453
| 3
| 2
|
38,742
| 2.87464
| 2.07897
| 1.97338
| 0.5147
| 74.7
| -0.2078
| 0.0004
| 0.2082
| 823.134
| 0.152055
| -401.918199
| -401.91231
| -401.911366
| -401.94793
| 26.096
|
C1C2OC3CN1C2C=C3
|
C1=CC2C3CN2CC1O3
| false
|
C1CC2C3CC1CC2C3
|
C1=CC2C3CN2CC1O3
| 123.155
| 33.162
| 0.0078
| 2
| 0
|
132,616
| 3.16442
| 1.29395
| 0.91931
| 2.0483
| 72.89
| -0.1906
| 0.005
| 0.1956
| 1,162.2357
| 0.113184
| -461.976456
| -461.968695
| -461.967751
| -462.008295
| 30.689
|
NC1=CC=C(F)C=C1O
|
Nc1ccc(F)cc1O
| false
|
CC1CCC(C)C(C)C1
|
c1ccccc1
| 127.118
| 32.4772
| 1.1135
| 2
| 2
|
101,273
| 2.59665
| 0.96542
| 0.88173
| 3.6752
| 79.91
| -0.2945
| -0.0026
| 0.2919
| 1,438.1214
| 0.168912
| -403.147413
| -403.13739
| -403.136446
| -403.183039
| 35.802
|
CCC(C)C1OC1C#N
|
CCC(C)C1OC1C#N
| true
|
CCC(C)C1CC1CC
|
C1CO1
| 125.171
| 33.729
| 1.32348
| 2
| 0
|
60,772
| 4.46724
| 0.89461
| 0.74886
| 1.9723
| 67.87
| -0.2783
| -0.0397
| 0.2385
| 1,418.6908
| 0.111161
| -491.143581
| -491.134299
| -491.133355
| -491.17856
| 31.228
|
CN(C=O)C(=O)OC=N
|
CN(C=O)C(=O)OC=N
| true
|
CCCC(C)C(C)CC
| 130.103
| 29.0917
| -0.18173
| 4
| 1
|
|
57,268
| 2.11494
| 1.6286
| 1.23398
| 2.6214
| 75.04
| -0.2596
| 0.01
| 0.2696
| 1,099.2211
| 0.157155
| -419.194565
| -419.184762
| -419.183818
| -419.228639
| 36.727
|
CC(O)(C#N)C1(C)CN1
|
CC(O)(C#N)C1(C)CN1
| true
|
CCC(C)(C)C1(C)CC1
|
C1CN1
| 126.159
| 32.6445
| -0.37712
| 3
| 2
|
76,538
| 2.78683
| 1.21587
| 1.17212
| 3.2374
| 66.82
| -0.2382
| 0.0306
| 0.2688
| 1,112.4201
| 0.123306
| -475.007209
| -474.9984
| -474.997456
| -475.041063
| 31.9
|
OC1C(O)C11CNC1=O
|
O=C1NCC12C(O)C2O
| false
|
CC1CCC12C(C)C2C
|
O=C1NCC12CC2
| 129.115
| 27.4563
| -2.162
| 3
| 3
|
18,876
| 3.15916
| 2.4912
| 2.10485
| 1.7284
| 66.06
| -0.2357
| 0.0612
| 0.2969
| 737.197
| 0.145055
| -363.830219
| -363.823836
| -363.822892
| -363.860403
| 25.726
|
OC1C2C3CCC1N23
|
OC1C2CCC3C1N23
| false
|
CC1C2CCC3C1C23
|
C1CC2C3CC1N23
| 111.144
| 28.4438
| -0.4239
| 2
| 1
|
1,582
| 4.80833
| 2.14901
| 1.49881
| 0.3006
| 54.54
| -0.2548
| -0.1036
| 0.1512
| 756.6609
| 0.074554
| -343.242553
| -343.23493
| -343.233986
| -343.274929
| 25.448
|
CC(=O)C(=O)C#C
|
C#CC(=O)C(C)=O
| false
|
CCC(C)C(C)C
| 96.085
| 24.521
| -0.2223
| 2
| 0
|
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