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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
129,606
| 3.32593
| 1.28185
| 0.96694
| 4.7539
| 72.8
| -0.216
| 0.0118
| 0.2278
| 1,154.0347
| 0.113133
| -412.95121
| -412.942809
| -412.941865
| -412.984479
| 31.157
|
NC1=C(CC#C)N=NN1
|
C#CCc1nn[nH]c1N
| false
|
CCCC1CCCC1C
|
c1c[nH]nn1
| 122.131
| 33.3321
| -0.4374
| 3
| 2
|
44,556
| 3.51543
| 1.56154
| 1.4992
| 4.9947
| 63.69
| -0.2391
| 0.0593
| 0.2984
| 898.8622
| 0.115145
| -453.945126
| -453.938509
| -453.937565
| -453.976065
| 26.432
|
O=C1NC2C3OC3C2N1
|
O=C1NC2C(N1)C1OC21
| false
|
CC1CC2C(C1)C1CC21
|
O=C1NC2C(N1)C1OC21
| 126.115
| 27.9044
| -1.1826
| 2
| 2
|
80,612
| 2.16114
| 1.93152
| 1.48917
| 0.8432
| 69.75
| -0.2366
| 0.0735
| 0.3101
| 975.3371
| 0.158971
| -460.137728
| -460.129516
| -460.128572
| -460.16976
| 33.132
|
CC1(O)C2CC(O2)C1O
|
CC1(O)C2CC(O2)C1O
| true
|
CC1C2CC(C2)C1(C)C
|
C1CC2CC1O2
| 130.143
| 29.9086
| -0.7306
| 3
| 2
|
38,130
| 2.79083
| 2.12828
| 1.85487
| 1.2024
| 70.23
| -0.2389
| -0.0015
| 0.2374
| 823.5166
| 0.139446
| -421.802216
| -421.796271
| -421.795327
| -421.83216
| 25.511
|
C1OC2C3OC2C1C=C3
|
C1=CC2OC3C1COC23
| false
|
C1CC2CCC3C1CC23
|
C1=CC2OC3C1COC23
| 124.139
| 31.031
| 0.3386
| 2
| 0
|
81,361
| 2.41716
| 1.59105
| 1.26082
| 0.1908
| 90.07
| -0.2287
| 0.0221
| 0.2508
| 1,142.9463
| 0.207748
| -351.160314
| -351.151975
| -351.151031
| -351.192462
| 34.238
|
CC1C2CC1C(C)C=C2
|
CC1C=CC2CC1C2C
| false
|
CC1CCC2CC1C2C
|
C1=CC2CC(C1)C2
| 122.211
| 39.065
| 2.4645
| 0
| 0
|
85,681
| 2.52104
| 1.29712
| 1.11601
| 4.5557
| 83.76
| -0.2233
| 0.0303
| 0.2535
| 1,211.9638
| 0.180891
| -383.271399
| -383.261512
| -383.260568
| -383.305594
| 36.829
|
CN1CC(C#N)C1(C)C
|
CN1CC(C#N)C1(C)C
| true
|
CCC1CC(C)C1(C)C
|
C1CNC1
| 124.187
| 35.812
| 0.85018
| 2
| 0
|
69,925
| 2.96785
| 1.75904
| 1.63457
| 1.1611
| 77.8
| -0.2317
| 0.0158
| 0.2475
| 916.9397
| 0.161705
| -385.865135
| -385.858305
| -385.857361
| -385.895685
| 29.67
|
OC12CC1C1CC2C=C1
|
OC12CC1C1C=CC2C1
| false
|
CC12CC1C1CCC2C1
|
C1=CC2CC1C1CC21
| 122.167
| 33.7938
| 0.9433
| 1
| 1
|
56,927
| 2.12177
| 1.42236
| 1.00564
| 1.1694
| 84.45
| -0.2343
| 0.0303
| 0.2646
| 1,231.8241
| 0.143967
| -364.708302
| -364.698643
| -364.697699
| -364.742754
| 36.022
|
CC(C#C)N1CC1C#C
|
C#CC(C)N1CC1C#C
| false
|
CCC(C)C1CC1CC
|
C1CN1
| 119.167
| 37.622
| 0.3255
| 1
| 0
|
97,153
| 3.44747
| 1.33769
| 1.1488
| 3.0407
| 82.08
| -0.2393
| 0.0339
| 0.2732
| 1,143.3635
| 0.172811
| -403.152272
| -403.144078
| -403.143134
| -403.18591
| 31
|
CN=C1OCC2CC1C2
|
CN=C1OCC2CC1C2
| true
|
CCC1CCC2CC1C2
|
N=C1OCC2CC1C2
| 125.171
| 35.525
| 1.0711
| 2
| 0
|
55,890
| 3.47563
| 0.93565
| 0.79417
| 5.462
| 71.09
| -0.2508
| -0.0004
| 0.2504
| 1,380.1736
| 0.123861
| -434.077307
| -434.068261
| -434.067317
| -434.112172
| 32.198
|
NC(=O)CN1CC1C#N
|
N#CC1CN1CC(N)=O
| false
|
CCC1CC1CC(C)C
|
C1CN1
| 125.131
| 30.1684
| -1.32052
| 3
| 1
|
126,681
| 3.1508
| 1.19906
| 0.95433
| 6.0866
| 78.75
| -0.2007
| 0.0225
| 0.2232
| 1,259.2399
| 0.159967
| -415.376003
| -415.366806
| -415.365862
| -415.410527
| 33.142
|
CCN(C)C1=CN=NN1
|
CCN(C)c1cnn[nH]1
| false
|
CCC(C)C1CCCC1
|
c1c[nH]nn1
| 126.163
| 35.3267
| 0.2608
| 3
| 1
|
130,775
| 3.76793
| 1.28268
| 0.95692
| 3.0226
| 63.25
| -0.307
| -0.1542
| 0.1528
| 1,074.2455
| 0.05368
| -467.593856
| -467.586855
| -467.58591
| -467.626317
| 24.364
|
O=C1ON=CC(=N1)C#N
|
N#Cc1cnoc(=O)n1
| false
|
CCC1CCCC(C)C1
|
O=c1nccno1
| 123.071
| 25.283
| -0.69852
| 5
| 0
|
21,363
| 5.48716
| 2.21161
| 1.57629
| 3.6123
| 60.96
| -0.217
| -0.0003
| 0.2166
| 725.9104
| 0.087163
| -377.520646
| -377.515168
| -377.514224
| -377.549981
| 21.658
|
N1C=CC2=C1ON=C2
|
c1cc2cnoc2[nH]1
| false
|
C1CC2CCCC2C1
|
c1cc2cnoc2[nH]1
| 108.1
| 28.3597
| 1.1559
| 2
| 1
|
107,279
| 3.252
| 1.29467
| 1.13976
| 1.7585
| 81.77
| -0.2382
| 0.0675
| 0.3057
| 1,176.7543
| 0.183051
| -387.033724
| -387.025516
| -387.024572
| -387.066514
| 32.328
|
CCC12CC1C1COC21
|
CCC12CC1C1COC12
| false
|
CCC12CC1C1CCC12
|
C1OC2C1C1CC12
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
90,807
| 3.14988
| 1.80724
| 1.46811
| 1.4391
| 77.02
| -0.2113
| 0.0772
| 0.2886
| 949.8646
| 0.160929
| -385.828044
| -385.821057
| -385.820113
| -385.859447
| 28.995
|
CC1OC2C3C2C2C3C12
|
CC1OC2C3C2C2C1C32
| false
|
CC1CC2C3C2C2C1C32
|
C1OC2C3C4C1C4C23
| 122.167
| 31.785
| 0.8955
| 1
| 0
|
66,133
| 2.60534
| 1.51749
| 1.28144
| 3.2853
| 74.49
| -0.2363
| -0.0263
| 0.21
| 1,061.722
| 0.158529
| -423.021449
| -423.013044
| -423.0121
| -423.054472
| 32.092
|
CC1(COC2CC12)C=O
|
CC1(C=O)COC2CC21
| false
|
CCC1(C)CCC2CC21
|
C1CC2CC2O1
| 126.155
| 32.018
| 0.6103
| 2
| 0
|
98,757
| 3.64558
| 1.03612
| 0.92272
| 3.1023
| 78.92
| -0.2267
| -0.0026
| 0.2241
| 1,344.1277
| 0.169964
| -403.120524
| -403.111372
| -403.110427
| -403.155995
| 33.447
|
CCC(=O)C1CC2NC12
|
CCC(=O)C1CC2NC21
| false
|
CCC(C)C1CC2CC21
|
C1CC2NC12
| 125.171
| 34.1167
| 0.3258
| 2
| 1
|
123,354
| 6.68922
| 0.76575
| 0.721
| 1.9393
| 81.47
| -0.2424
| 0.0166
| 0.259
| 1,530.8869
| 0.136833
| -380.85773
| -380.849297
| -380.848353
| -380.892031
| 30.693
|
C#CCCN1C=CC=N1
|
C#CCCn1cccn1
| false
|
CCCCC1CCCC1
|
c1cn[nH]c1
| 120.155
| 35.677
| 0.9064
| 2
| 0
|
119,397
| 3.76662
| 0.92167
| 0.88058
| 0.0787
| 92.65
| -0.2807
| 0.0847
| 0.3654
| 1,496.7972
| 0.230992
| -352.361714
| -352.352703
| -352.351759
| -352.395657
| 35.672
|
CCCC12CC(C1)CC2
|
CCCC12CCC(C1)C2
| false
|
CCCC12CCC(C1)C2
|
C1CC2CC1C2
| 124.227
| 39.299
| 2.9767
| 0
| 0
|
646
| 5.83369
| 4.67863
| 4.29188
| 0.1535
| 56.94
| -0.2223
| 0.0181
| 0.2404
| 430.2843
| 0.122474
| -233.260156
| -233.255731
| -233.254787
| -233.287494
| 18.431
|
C1C2CC1C=C2
|
C1=CC2CC1C2
| false
|
C1CC2CC1C2
|
C1=CC2CC1C2
| 80.13
| 25.354
| 1.5824
| 0
| 0
|
59,424
| 3.09931
| 1.02851
| 0.90504
| 1.7124
| 86.29
| -0.2533
| 0.0769
| 0.3302
| 1,429.1286
| 0.204171
| -388.274882
| -388.265073
| -388.264129
| -388.309753
| 36.956
|
CC(C)C1OC11CCC1
|
CC(C)C1OC12CCC2
| false
|
CC(C)C1CC12CCC2
|
C1CC2(C1)CO2
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
109,292
| 2.83331
| 1.27141
| 0.91592
| 5.0835
| 68.4
| -0.229
| -0.0078
| 0.2212
| 1,218.877
| 0.125385
| -475.067414
| -475.059138
| -475.058194
| -475.100879
| 30.251
|
OCC1=CCOC(=O)N1
|
O=C1NC(CO)=CCO1
| false
|
CCC1CCCC(C)C1
|
O=C1NC=CCO1
| 129.115
| 29.6525
| -0.3976
| 3
| 2
|
79,056
| 2.40328
| 1.85004
| 1.39842
| 0.3233
| 86.76
| -0.2079
| 0.0249
| 0.2328
| 1,038.4167
| 0.183551
| -349.93792
| -349.929929
| -349.928984
| -349.969879
| 32.449
|
CC1C2C3C=C(C)C1C23
|
CC1=CC2C3C(C)C1C23
| false
|
CC1CC2C3C(C)C1C23
|
C1=CC2C3CC1C23
| 120.195
| 36.881
| 2.0744
| 0
| 0
|
5,462
| 3.5578
| 1.98734
| 1.27697
| 2.2
| 72.5
| -0.1919
| -0.0075
| 0.1844
| 885.2634
| 0.095701
| -361.45618
| -361.448981
| -361.448037
| -361.487304
| 27.397
|
NC1=C(OC=C1)C#C
|
C#Cc1occc1N
| false
|
CCC1CCCC1C
|
c1ccoc1
| 107.112
| 31.0554
| 0.8431
| 2
| 1
|
74,290
| 2.70785
| 1.17876
| 1.11454
| 3.6626
| 83.06
| -0.237
| -0.0005
| 0.2365
| 1,227.8591
| 0.158884
| -382.096508
| -382.087228
| -382.086284
| -382.130337
| 34.488
|
CC1=CC(C)(NC1)C#N
|
CC1=CC(C)(C#N)NC1
| false
|
CCC1(C)CCC(C)C1
|
C1=CCNC1
| 122.171
| 35.7777
| 0.81818
| 2
| 1
|
112,057
| 1.99057
| 1.51269
| 0.94299
| 0.5472
| 89.72
| -0.2419
| 0.019
| 0.2609
| 1,300.9202
| 0.182083
| -349.938314
| -349.929003
| -349.928059
| -349.972472
| 35.452
|
CCC1C=CCC1C#C
|
C#CC1CC=CC1CC
| false
|
CCC1CCCC1CC
|
C1=CCCC1
| 120.195
| 39.861
| 2.2219
| 0
| 0
|
29,520
| 3.07859
| 1.53226
| 1.04468
| 0.7524
| 79.7
| -0.1586
| 0.0624
| 0.221
| 1,122.52
| 0.151479
| -398.146068
| -398.137939
| -398.136995
| -398.178385
| 31.53
|
NC1=CNC2=C1CCN2
|
Nc1c[nH]c2c1CCN2
| false
|
CC1CCC2CCCC12
|
c1cc2c([nH]1)NCC2
| 123.159
| 37.3988
| 0.5649
| 2
| 3
|
92,612
| 4.04691
| 1.26943
| 1.05042
| 2.3337
| 73.14
| -0.2547
| 0.0171
| 0.2719
| 1,152.094
| 0.149588
| -439.099376
| -439.091855
| -439.090911
| -439.131384
| 29.052
|
CC1CC2OCOC2=N1
|
CC1CC2OCOC2=N1
| true
|
CC1CC2CCCC2C1
|
C1CC2OCOC2=N1
| 127.143
| 32.339
| 0.55
| 3
| 0
|
51,176
| 3.79816
| 1.0092
| 0.90295
| 3.3404
| 79.02
| -0.2372
| -0.018
| 0.2192
| 1,327.7973
| 0.171761
| -403.152944
| -403.144433
| -403.143489
| -403.186935
| 32.01
|
O=CCC12CCCC1N2
|
O=CCC12CCCC1N2
| true
|
CCCC12CCCC1C2
|
C1CC2NC2C1
| 125.171
| 34.1867
| 0.4699
| 2
| 1
|
42,700
| 4.32895
| 1.65115
| 1.52138
| 2.2481
| 71
| -0.2401
| -0.0132
| 0.2269
| 869.1025
| 0.127483
| -400.693293
| -400.687563
| -400.686619
| -400.723269
| 24.285
|
O=C1C2C3CN4C3C1C24
|
O=C1C2C3CN4C3C1C24
| true
|
CC1C2C3CC4C3C1C42
|
O=C1C2C3CN4C3C1C24
| 121.139
| 29.759
| -0.5023
| 2
| 0
|
25,414
| 5.13439
| 1.08161
| 0.8934
| 1.5105
| 74.11
| -0.2514
| -0.0908
| 0.1606
| 1,189.4131
| 0.089712
| -452.773121
| -452.76587
| -452.764926
| -452.805276
| 26.481
|
N=C1OC=C(C=O)N=C1
|
N=c1cnc(C=O)co1
| false
|
CCC1CCC(C)CC1
|
N=c1cncco1
| 124.099
| 27.7452
| -0.03343
| 4
| 1
|
33,317
| 7.04941
| 0.7127
| 0.69539
| 3.385
| 81.8
| -0.2655
| -0.0516
| 0.2139
| 1,531.5133
| 0.10103
| -399.458967
| -399.451549
| -399.450605
| -399.491613
| 27.445
|
N#CC#CC1C2CC1O2
|
N#CC#CC1C2CC1O2
| true
|
CCCCC1C2CC1C2
|
C1C2CC1O2
| 119.123
| 30.157
| 0.30068
| 2
| 0
|
4,260
| 4.14689
| 1.85955
| 1.29416
| 3.8308
| 68.82
| -0.2336
| -0.0271
| 0.2065
| 896.8139
| 0.108771
| -378.760379
| -378.753541
| -378.752597
| -378.791476
| 25.351
|
CC1=CC(=N)N=CO1
|
Cc1cc(=N)nco1
| false
|
CC1CCCC(C)C1
|
N=c1ccocn1
| 110.116
| 27.0947
| 0.46249
| 3
| 1
|
62,951
| 2.06638
| 1.83248
| 1.41852
| 1.4494
| 82.25
| -0.2252
| 0.0704
| 0.2956
| 1,055.6827
| 0.182286
| -383.198566
| -383.189853
| -383.188909
| -383.231105
| 34.781
|
CC1(C)C2NC2C11CN1
|
CC1(C)C2NC2C12CN2
| false
|
CC1(C)C2CC2C12CC2
|
C1NC12CC1NC12
| 124.187
| 35.2264
| -0.2914
| 2
| 2
|
120,284
| 3.35761
| 1.02763
| 0.98254
| 1.5522
| 77.99
| -0.2396
| 0.0154
| 0.255
| 1,322.913
| 0.171875
| -403.147685
| -403.139169
| -403.138225
| -403.181804
| 31.767
|
CCCC1C2OC=NC12
|
CCCC1C2N=COC12
| false
|
CCCC1C2CCCC12
|
C1=NC2CC2O1
| 125.171
| 35.551
| 1.212
| 2
| 0
|
19,382
| 3.1156
| 2.28607
| 1.59361
| 3.2303
| 70.06
| -0.2375
| -0.0082
| 0.2293
| 828.7825
| 0.130803
| -346.580429
| -346.573599
| -346.572655
| -346.611304
| 26.585
|
O=C1C2CC2C11CC1
|
O=C1C2CC2C12CC2
| false
|
CC1C2CC2C12CC2
|
O=C1C2CC2C12CC2
| 108.14
| 28.271
| 0.9854
| 1
| 0
|
122,365
| 5.50561
| 0.69687
| 0.68783
| 2.0211
| 80.15
| -0.2362
| 0.0781
| 0.3143
| 1,730.7055
| 0.18118
| -424.148163
| -424.139015
| -424.138071
| -424.183317
| 33.524
|
CCCOC1C2CC1O2
|
CCCOC1C2CC1O2
| true
|
CCCCC1C2CC1C2
|
C1C2CC1O2
| 128.171
| 33.309
| 0.9527
| 2
| 0
|
26,543
| 2.43084
| 1.86599
| 1.06266
| 6.5853
| 72.28
| -0.218
| -0.0259
| 0.1921
| 1,058.7109
| 0.11431
| -454.018966
| -454.01116
| -454.010216
| -454.051371
| 29.167
|
CC1=C(O)C(=O)N=CN1
|
Cc1[nH]cnc(=O)c1O
| false
|
CC1CCCC(C)C1C
|
O=c1cc[nH]cn1
| 126.115
| 31.2595
| -0.21608
| 3
| 2
|
64,724
| 3.97016
| 1.09159
| 1.0396
| 3.3627
| 75.56
| -0.2688
| 0.0229
| 0.2917
| 1,188.4462
| 0.147252
| -401.935307
| -401.926895
| -401.925951
| -401.968377
| 32.263
|
OC1(CC#N)CC2CC12
|
N#CCC1(O)CC2CC21
| false
|
CCCC1(C)CC2CC21
|
C1CC2CC12
| 123.155
| 31.3938
| 0.67098
| 2
| 1
|
114,900
| 2.90627
| 1.51311
| 1.23408
| 1.548
| 70.56
| -0.2377
| 0.0626
| 0.3004
| 1,064.0275
| 0.160008
| -460.135573
| -460.127531
| -460.126587
| -460.168418
| 30.306
|
COC1CC2OCOC12
|
COC1CC2OCOC12
| true
|
CCC1CC2CCCC12
|
C1OC2CCC2O1
| 130.143
| 30.027
| 0.1466
| 3
| 0
|
60,921
| 2.08531
| 1.25579
| 0.93819
| 2.6935
| 86.52
| -0.2396
| -0.0163
| 0.2233
| 1,371.5827
| 0.202691
| -388.295447
| -388.284407
| -388.283463
| -388.332437
| 39.197
|
CC(C=O)C1C(C)C1C
|
CC(C=O)C1C(C)C1C
| true
|
CCC(C)C1C(C)C1C
|
C1CC1
| 126.199
| 37.046
| 1.7234
| 1
| 0
|
54,948
| 3.02498
| 1.06492
| 0.95094
| 3.5036
| 81.51
| -0.2401
| -0.0286
| 0.2115
| 1,303.4241
| 0.14393
| -401.911255
| -401.90134
| -401.900396
| -401.946191
| 36.026
|
CC(=O)C1NC1(C)C#C
|
C#CC1(C)NC1C(C)=O
| false
|
CCC1(C)CC1C(C)C
|
C1CN1
| 123.155
| 34.8427
| -0.0609
| 2
| 1
|
44,124
| 2.47445
| 1.64646
| 1.31734
| 3.525
| 74.14
| -0.2371
| 0.0189
| 0.256
| 1,000.1445
| 0.12494
| -400.746595
| -400.73889
| -400.737946
| -400.778878
| 30.013
|
O=C1CC2C(N1)C2C#C
|
C#CC1C2CC(=O)NC12
| false
|
CCC1C2CC(C)CC12
|
O=C1CC2CC2N1
| 121.139
| 32.3607
| -0.2459
| 1
| 1
|
108,175
| 2.66013
| 1.44403
| 1.25128
| 2.6498
| 68.1
| -0.2207
| 0.0167
| 0.2374
| 1,049.7849
| 0.136723
| -455.119896
| -455.111655
| -455.110711
| -455.152718
| 31.445
|
OCC12NC=NC1C2O
|
OCC12NC=NC1C2O
| true
|
CCC12CCCC1C2C
|
C1=NC2CC2N1
| 128.131
| 31.2393
| -1.9079
| 4
| 3
|
128,749
| 6.75535
| 0.72966
| 0.66675
| 1.63
| 79.75
| -0.2091
| -0.0017
| 0.2074
| 1,621.5264
| 0.125109
| -434.074089
| -434.065442
| -434.064498
| -434.108926
| 29.928
|
COC=NC1=CNN=C1
|
COC=Nc1cn[nH]c1
| false
|
CCCCC1CCCC1
|
c1cn[nH]c1
| 125.131
| 33.7487
| 0.7159
| 3
| 1
|
11,788
| 3.84923
| 1.59606
| 1.47649
| 0.1028
| 81.24
| -0.2828
| 0.0838
| 0.3666
| 991.3202
| 0.202725
| -313.073197
| -313.065597
| -313.064653
| -313.10479
| 30.752
|
CCC12CC(C1)CC2
|
CCC12CCC(C1)C2
| false
|
CCC12CCC(C1)C2
|
C1CC2CC1C2
| 110.2
| 34.682
| 2.5866
| 0
| 0
|
120,191
| 3.67422
| 0.83659
| 0.76596
| 1.9005
| 86.9
| -0.2335
| 0.0866
| 0.3201
| 1,626.4821
| 0.204735
| -388.228316
| -388.218779
| -388.217835
| -388.263031
| 36.013
|
CCCC1C2OC1C2C
|
CCCC1C2OC1C2C
| true
|
CCCC1C2CC1C2C
|
C1C2CC1O2
| 126.199
| 36.223
| 1.8198
| 1
| 0
|
86,341
| 2.20663
| 1.51246
| 1.03767
| 2.4675
| 82.85
| -0.2372
| 0.0804
| 0.3176
| 1,239.2671
| 0.192928
| -404.305366
| -404.295815
| -404.294871
| -404.340166
| 35.474
|
CC1OC(C)C1N1CC1
|
CC1OC(C)C1N1CC1
| true
|
CC1CC(C)C1C1CC1
|
C1OCC1N1CC1
| 127.187
| 35.37
| 0.4778
| 2
| 0
|
87,105
| 2.92937
| 1.19031
| 0.99648
| 4.6418
| 75.86
| -0.2536
| -0.0883
| 0.1652
| 1,219.2076
| 0.133062
| -417.993863
| -417.984285
| -417.983341
| -418.028795
| 33.98
|
CN1CC1(C)C(=O)C#N
|
CN1CC1(C)C(=O)C#N
| true
|
CCC(C)C1(C)CC1C
|
C1CN1
| 124.143
| 31.655
| -0.21682
| 3
| 0
|
104,495
| 2.83567
| 1.33911
| 1.08875
| 3.5571
| 76.82
| -0.2535
| -0.0287
| 0.2248
| 1,153.4745
| 0.159373
| -423.002151
| -422.993749
| -422.992805
| -423.035145
| 32.16
|
OCC1(C=O)C2CCC12
|
O=CC1(CO)C2CCC21
| false
|
CCC1(CC)C2CCC21
|
C1CC2CC12
| 126.155
| 31.7968
| 0.2038
| 2
| 1
|
95,400
| 2.07817
| 1.65014
| 1.1025
| 1.5247
| 87.43
| -0.2341
| 0.0245
| 0.2587
| 1,214.1752
| 0.206515
| -388.317824
| -388.308449
| -388.307505
| -388.35129
| 36.944
|
CC1C(O)CCC=C1C
|
CC1=CCCC(O)C1C
| false
|
CC1CCCC(C)C1C
|
C1=CCCCC1
| 126.199
| 38.1618
| 1.7235
| 1
| 1
|
61,439
| 3.21806
| 0.94491
| 0.77325
| 4.1093
| 65.21
| -0.2472
| 0.0067
| 0.2539
| 1,409.0436
| 0.136335
| -492.353202
| -492.343728
| -492.342783
| -492.38865
| 33.881
|
NC(=O)CC([NH3+])C([O-])=O
|
NC(=O)CC([NH3+])C(=O)[O-]
| false
|
CC(C)CC(C)C(C)C
| 132.119
| 25.4945
| -3.7778
| 3
| 2
|
|
1,822
| 6.83336
| 2.35653
| 1.75225
| 1.4624
| 50.36
| -0.2714
| -0.0965
| 0.1749
| 633.9726
| 0.068352
| -359.388326
| -359.382918
| -359.381974
| -359.417566
| 19.81
|
O=C1NC(=O)C=C1
|
O=C1C=CC(=O)N1
| false
|
CC1CCC(C)C1
|
O=C1C=CC(=O)N1
| 97.073
| 22.2897
| -0.801
| 2
| 1
|
95,558
| 2.4184
| 1.50591
| 1.09284
| 1.1665
| 87.15
| -0.2255
| -0.0227
| 0.2028
| 1,186.3492
| 0.183799
| -387.090958
| -387.082453
| -387.081509
| -387.123601
| 33.543
|
CC1CC=CC=CCO1
|
CC1CC=CC=CCO1
| true
|
CC1CCCCCCC1
|
C1=CCCOCC=C1
| 124.183
| 38.311
| 1.9076
| 1
| 0
|
125,474
| 5.43361
| 1.32699
| 1.07364
| 2.8693
| 67
| -0.2504
| -0.0419
| 0.2085
| 1,037.1713
| 0.090708
| -452.74266
| -452.736064
| -452.73512
| -452.77378
| 24.878
|
CC1=NC2=CON=C2O1
|
Cc1nc2conc2o1
| false
|
CC1CC2CCCC2C1
|
c1nc2conc2o1
| 124.099
| 28.807
| 1.12422
| 4
| 0
|
36,849
| 4.3806
| 0.89275
| 0.84571
| 1.8782
| 82.13
| -0.2279
| 0.0761
| 0.304
| 1,435.1622
| 0.182533
| -387.028538
| -387.020006
| -387.019062
| -387.062556
| 32.728
|
C(C1CC1)C12CC1OC2
|
C1CC1CC12COC1C2
| false
|
C1CC1CC12CCC1C2
|
C1CC1CC12COC1C2
| 124.183
| 34.131
| 1.5754
| 1
| 0
|
90,628
| 3.31322
| 1.186
| 1.09564
| 5.4365
| 77.06
| -0.2727
| 0.0315
| 0.3041
| 1,155.1164
| 0.147265
| -401.931491
| -401.922817
| -401.921873
| -401.964457
| 32.95
|
CC1(C#N)C2CC(O)C12
|
CC1(C#N)C2CC(O)C21
| false
|
CCC1(C)C2CC(C)C21
|
C1CC2CC12
| 123.155
| 31.3238
| 0.52688
| 2
| 1
|
79,746
| 2.35509
| 1.73635
| 1.3532
| 1.8208
| 81.39
| -0.2459
| 0.0786
| 0.3245
| 1,063.3332
| 0.182837
| -387.071234
| -387.062852
| -387.061908
| -387.103621
| 33.304
|
CC1C2C3OC3CC12C
|
CC1C2C3OC3CC12C
| true
|
CC1C2C3CC3CC12C
|
C1C2CC2C2OC12
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
85,080
| 3.05208
| 1.37458
| 0.99765
| 3.9075
| 70.29
| -0.2618
| -0.012
| 0.2499
| 1,165.0694
| 0.135293
| -459.004676
| -458.996388
| -458.995443
| -459.037774
| 31.45
|
CC1OC(=O)C(O)C=C1
|
CC1C=CC(O)C(=O)O1
| false
|
CC1CCC(C)C(C)C1
|
O=C1CC=CCO1
| 128.127
| 30.7008
| -0.1512
| 3
| 1
|
39,569
| 3.39676
| 1.55399
| 1.12468
| 2.0893
| 76.35
| -0.2422
| 0.0093
| 0.2516
| 1,057.4914
| 0.151362
| -401.965317
| -401.958485
| -401.957541
| -401.99645
| 27.64
|
C1CC2OC=NC2C=C1
|
C1=CC2N=COC2CC1
| false
|
C1CCC2CCCC2C1
|
C1=CC2N=COC2CC1
| 123.155
| 35.527
| 1.1321
| 2
| 0
|
17,771
| 6.75743
| 1.17131
| 1.12792
| 1.5802
| 64.45
| -0.2538
| 0.016
| 0.2697
| 1,047.3623
| 0.118468
| -399.715282
| -399.708253
| -399.707308
| -399.747656
| 25.562
|
N=COC1C2CC1O2
|
N=COC1C2CC1O2
| true
|
CCCC1C2CC1C2
|
C1C2CC1O2
| 113.116
| 26.9347
| 0.14977
| 3
| 1
|
74,152
| 2.84904
| 1.42165
| 1.02528
| 3.5203
| 77.43
| -0.24
| -0.0505
| 0.1895
| 1,143.5328
| 0.134977
| -421.850901
| -421.842699
| -421.841755
| -421.883853
| 30.856
|
CC1=CC(=O)CC11CO1
|
CC1=CC(=O)CC12CO2
| false
|
CC1CC(C)C2(CC2)C1
|
O=C1C=CC2(CO2)C1
| 124.139
| 32.064
| 0.6745
| 2
| 0
|
46,555
| 4.03566
| 1.13765
| 1.05642
| 4.0406
| 75.64
| -0.2417
| 0.0603
| 0.302
| 1,184.9353
| 0.162296
| -419.252543
| -419.24474
| -419.243796
| -419.284849
| 30.836
|
O=C1NCC2(CCC2)N1
|
O=C1NCC2(CCC2)N1
| true
|
CC1CCC2(CCC2)C1
|
O=C1NCC2(CCC2)N1
| 126.159
| 33.1164
| 0.2219
| 1
| 2
|
15,203
| 2.45371
| 1.95359
| 1.49579
| 4.0344
| 71.69
| -0.2625
| 0.011
| 0.2735
| 908.2132
| 0.117402
| -325.498804
| -325.490575
| -325.48963
| -325.531382
| 29.84
|
CC1C(C#C)C1C#N
|
C#CC1C(C)C1C#N
| false
|
CCC1C(C)C1CC
|
C1CC1
| 105.14
| 30.59
| 1.02528
| 1
| 0
|
76,472
| 3.1076
| 1.08551
| 0.99525
| 2.9893
| 81.86
| -0.2429
| 0.0305
| 0.2734
| 1,301.4754
| 0.16947
| -403.141147
| -403.131817
| -403.130873
| -403.175204
| 34.784
|
CC1C(C)C11CC(=N)O1
|
CC1C(C)C12CC(=N)O2
| false
|
CC1CC2(C1)C(C)C2C
|
N=C1CC2(CC2)O1
| 125.171
| 34.4877
| 1.40857
| 2
| 1
|
99,319
| 5.89006
| 0.60383
| 0.57169
| 2.7566
| 76.95
| -0.241
| -0.0258
| 0.2152
| 1,922.5483
| 0.168711
| -440.264981
| -440.255052
| -440.254108
| -440.301722
| 34.964
|
OCC(=O)CCN1CC1
|
O=C(CO)CCN1CC1
| false
|
CCC(C)CCC1CC1
|
C1CN1
| 129.159
| 33.1498
| -0.7465
| 3
| 1
|
82,979
| 2.51532
| 1.81599
| 1.49479
| 1.647
| 79.72
| -0.2523
| 0.0623
| 0.3146
| 987.7915
| 0.185818
| -387.078159
| -387.07079
| -387.069846
| -387.109774
| 30.551
|
OC1C2CC3CCC1C23
|
OC1C2CCC3CC1C32
| false
|
CC1C2CCC3CC1C32
|
C1CC2CC3CC1C23
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
125,514
| 4.14467
| 1.0152
| 0.90066
| 3.004
| 68.63
| -0.297
| -0.0424
| 0.2546
| 1,264.4818
| 0.101485
| -429.046174
| -429.037921
| -429.036977
| -429.080786
| 27.848
|
CC1=NN(CC#N)N=N1
|
Cc1nnn(CC#N)n1
| false
|
CCCC1CCC(C)C1
|
c1nn[nH]n1
| 123.119
| 28.167
| -0.4949
| 5
| 0
|
54,980
| 3.23966
| 1.03953
| 1.0061
| 2.2804
| 73.21
| -0.244
| -0.0227
| 0.2214
| 1,256.1311
| 0.145882
| -439.049132
| -439.04012
| -439.039176
| -439.083954
| 32.155
|
CC(=O)C1NC11COC1
|
CC(=O)C1NC12COC2
| false
|
CC(C)C1CC12CCC2
|
C1NC12COC2
| 127.143
| 31.1547
| -0.6838
| 3
| 1
|
56,253
| 5.44501
| 0.56729
| 0.53414
| 3.1105
| 84.39
| -0.2319
| -0.0082
| 0.2236
| 2,093.491
| 0.191543
| -404.340771
| -404.330232
| -404.329288
| -404.378309
| 36.862
|
CC(=O)CCCN1CC1
|
CC(=O)CCCN1CC1
| true
|
CC(C)CCCC1CC1
|
C1CN1
| 127.187
| 36.355
| 0.6712
| 2
| 0
|
6,590
| 5.99331
| 1.29239
| 1.29233
| 0.9144
| 80.59
| -0.2546
| 0.0486
| 0.3032
| 1,017.9936
| 0.153213
| -310.597351
| -310.589724
| -310.588779
| -310.6287
| 30.314
|
CC12CC(C1)(C2)C#C
|
C#CC12CC(C)(C1)C2
| false
|
CCC12CC(C)(C1)C2
|
C1C2CC1C2
| 106.168
| 33.224
| 1.8098
| 0
| 0
|
50,016
| 2.97038
| 1.22421
| 1.02973
| 3.2096
| 65.1
| -0.2666
| -0.0523
| 0.2143
| 1,136.7069
| 0.099077
| -473.792776
| -473.784854
| -473.78391
| -473.82587
| 28.367
|
N=C1OCC11OC1C=O
|
N=C1OCC12OC2C=O
| false
|
CCC1CC12CCC2C
|
N=C1OCC12CO2
| 127.099
| 27.3467
| -0.66963
| 4
| 1
|
32,755
| 3.26119
| 1.09318
| 0.85293
| 2.961
| 72.61
| -0.1903
| 0.0153
| 0.2056
| 1,347.2806
| 0.135963
| -455.163302
| -455.154302
| -455.153358
| -455.197915
| 32.125
|
CCOC1=C(N)N=CO1
|
CCOc1ocnc1N
| false
|
CCCC1CCCC1C
|
c1cocn1
| 128.131
| 32.0844
| 0.6555
| 4
| 1
|
43,211
| 2.37967
| 1.69185
| 1.20134
| 2.2459
| 71.82
| -0.2446
| -0.0373
| 0.2073
| 1,027.7913
| 0.111001
| -420.564017
| -420.55616
| -420.555216
| -420.596953
| 29.123
|
O=C1C2COC2C1C#C
|
C#CC1C(=O)C2COC12
| false
|
CCC1C(C)C2CCC12
|
O=C1CC2OCC12
| 122.123
| 30.56
| -0.1665
| 2
| 0
|
47,806
| 2.30649
| 1.7747
| 1.21311
| 2.3769
| 72.63
| -0.2382
| -0.02
| 0.2182
| 1,044.5103
| 0.149733
| -439.075649
| -439.068049
| -439.067105
| -439.107839
| 29.513
|
O=C1CCOCC2NC12
|
O=C1CCOCC2NC12
| true
|
CC1CCCCC2CC12
|
O=C1CCOCC2NC12
| 127.143
| 31.1547
| -0.6838
| 3
| 1
|
52,856
| 1.82154
| 1.26088
| 0.83145
| 2.1511
| 86.83
| -0.2315
| 0.039
| 0.2705
| 1,434.5182
| 0.144705
| -364.727364
| -364.717147
| -364.716203
| -364.764569
| 35.919
|
CC#CC1(CC#C)CN1
|
C#CCC1(C#CC)CN1
| false
|
CCCC1(CCC)CC1
|
C1CN1
| 119.167
| 37.6337
| 0.375
| 1
| 1
|
121,649
| 5.94061
| 0.64319
| 0.6121
| 2.4111
| 78.25
| -0.2566
| 0.0036
| 0.2602
| 1,875.7727
| 0.17028
| -440.300113
| -440.290213
| -440.289269
| -440.336362
| 34.472
|
CCCOC(=O)C1CN1
|
CCCOC(=O)C1CN1
| true
|
CCCCC(C)C1CC1
|
C1CN1
| 129.159
| 33.0407
| -0.0886
| 3
| 1
|
119,106
| 1.97179
| 1.05426
| 0.75147
| 1.2505
| 89.64
| -0.2276
| 0.0468
| 0.2744
| 1,615.4496
| 0.179223
| -387.049359
| -387.038596
| -387.037652
| -387.086587
| 37.902
|
CCOC1(CC1)C#CC
|
CC#CC1(OCC)CC1
| false
|
CCCC1(CCC)CC1
|
C1CC1
| 124.183
| 37.041
| 1.5788
| 1
| 0
|
84,525
| 2.19618
| 1.75484
| 1.41925
| 4.1403
| 80.39
| -0.2455
| -0.0009
| 0.2445
| 1,012.9036
| 0.14906
| -364.828166
| -364.820274
| -364.81933
| -364.860379
| 30.643
|
CC1C=CC2C(C#N)C12
|
CC1C=CC2C(C#N)C12
| true
|
CCC1C2CCC(C)C12
|
C1=CC2CC2C1
| 119.167
| 34.387
| 1.57808
| 1
| 0
|
2,718
| 10.97899
| 0.8812
| 0.85421
| 5.1011
| 55.52
| -0.2783
| 0.0081
| 0.2864
| 1,267.3873
| 0.123202
| -382.803358
| -382.795011
| -382.794067
| -382.837443
| 27.209
|
OCCCOC=O
|
O=COCCCO
| false
|
CCCCCCC
| 104.105
| 23.7188
| -0.4582
| 3
| 1
|
|
86,165
| 2.66633
| 1.18997
| 0.88439
| 4.5197
| 88.58
| -0.2581
| -0.0393
| 0.2188
| 1,348.5824
| 0.171331
| -366.059432
| -366.050297
| -366.049353
| -366.093312
| 34.18
|
CC1CC(C)C(=C1)C#N
|
CC1C=C(C#N)C(C)C1
| false
|
CCC1CC(C)CC1C
|
C1=CCCC1
| 121.183
| 36.641
| 2.11228
| 1
| 0
|
41,136
| 3.25871
| 1.67679
| 1.3322
| 1.4936
| 80.43
| -0.23
| 0.0127
| 0.2427
| 997.8606
| 0.161479
| -385.870402
| -385.863429
| -385.862485
| -385.901618
| 28.604
|
C1CC23C=CCC2OC13
|
C1=CC23CCC2OC3C1
| false
|
C1CC2CC3CCC23C1
|
C1=CC23CCC2OC3C1
| 122.167
| 34.085
| 1.4939
| 1
| 0
|
85,139
| 2.25283
| 1.64238
| 1.17459
| 4.2026
| 74.97
| -0.2627
| 0.0124
| 0.2751
| 1,115.3717
| 0.159283
| -423.05216
| -423.043648
| -423.042704
| -423.085458
| 31.809
|
CC1OC(=O)C11CCC1
|
CC1OC(=O)C12CCC2
| false
|
CC1CC(C)C12CCC2
|
O=C1OCC12CCC2
| 126.155
| 31.838
| 1.102
| 2
| 0
|
20,779
| 3.37445
| 2.3458
| 1.39567
| 0.9304
| 60.05
| -0.2616
| -0.094
| 0.1676
| 809.1712
| 0.082679
| -414.608486
| -414.601741
| -414.600797
| -414.639547
| 24.437
|
CC1=NON=CC1=O
|
Cc1noncc1=O
| false
|
CC1CCCCC1C
|
O=c1cnonc1
| 112.088
| 25.305
| -0.26178
| 4
| 0
|
66,992
| 2.49599
| 2.03276
| 1.39556
| 3.0826
| 75.65
| -0.2378
| -0.0235
| 0.2143
| 960.3051
| 0.148529
| -401.937368
| -401.929919
| -401.928975
| -401.969005
| 29.582
|
CC12C3C(CN13)CC2=O
|
CC12C(=O)CC3CN1C32
| false
|
CC1CC2CC3C2C13C
|
O=C1CC2CN3C1C23
| 123.155
| 32.013
| 0.0319
| 2
| 0
|
71,337
| 3.35386
| 1.46648
| 1.22203
| 3.9978
| 71.05
| -0.2299
| 0.0213
| 0.2512
| 1,015.0088
| 0.123491
| -437.809324
| -437.801794
| -437.80085
| -437.841428
| 28.889
|
OC12CC3C1N(C=O)C23
|
O=CN1C2C3CC2(O)C31
| false
|
CCC1C2C3CC2(C)C13
|
C1C2C3NC2C13
| 125.127
| 28.5358
| -1.0398
| 2
| 1
|
50,869
| 3.66499
| 0.90709
| 0.75113
| 5.4325
| 71.37
| -0.2482
| -0.0324
| 0.2158
| 1,455.1834
| 0.135842
| -455.161139
| -455.152146
| -455.151202
| -455.196044
| 31.552
|
O=CNC(=O)CC1CN1
|
O=CNC(=O)CC1CN1
| true
|
CCCC(C)CC1CC1
|
C1CN1
| 128.131
| 30.6144
| -1.3791
| 3
| 2
|
49,440
| 2.70822
| 1.72912
| 1.60839
| 3.4021
| 74.18
| -0.2331
| -0.0298
| 0.2033
| 928.3238
| 0.149349
| -401.915377
| -401.908241
| -401.907296
| -401.947013
| 28.075
|
O=CC1C2CCC3C2N13
|
O=CC1C2CCC3C2N13
| true
|
CCC1C2CCC3C1C23
|
C1CC2C3C1CN23
| 123.155
| 31.991
| 0.0303
| 2
| 0
|
86,287
| 1.84065
| 1.63436
| 1.15342
| 3.5724
| 72.95
| -0.2485
| 0.0205
| 0.269
| 1,132.8822
| 0.148513
| -435.255726
| -435.246439
| -435.245495
| -435.289443
| 35.049
|
NC1CC(O)C1(N)C#N
|
N#CC1(N)C(N)CC1O
| false
|
CCC1(C)C(C)CC1C
|
C1CCC1
| 127.147
| 31.1306
| -1.70062
| 4
| 3
|
43,703
| 4.71109
| 1.21859
| 1.09448
| 1.6877
| 74.64
| -0.248
| 0.0222
| 0.2702
| 1,103.5898
| 0.137648
| -417.934111
| -417.927113
| -417.926169
| -417.965598
| 28.066
|
N=C1CC2(O1)C1CC2N1
|
N=C1CC2(O1)C1CC2N1
| true
|
CC1CC2(C1)C1CC2C1
|
N=C1CC2(O1)C1CC2N1
| 124.143
| 31.4884
| -0.13313
| 3
| 2
|
56,205
| 3.81086
| 0.86666
| 0.81008
| 1.906
| 68.49
| -0.2422
| 0.0255
| 0.2678
| 1,425.8569
| 0.146684
| -476.215562
| -476.20621
| -476.205266
| -476.25166
| 32.82
|
NC(=O)COC1COC1
|
NC(=O)COC1COC1
| true
|
CC(C)CCC1CCC1
|
C1COC1
| 131.131
| 29.7534
| -1.1129
| 3
| 1
|
64,918
| 2.2465
| 1.48126
| 1.04288
| 2.4555
| 76.28
| -0.254
| -0.0387
| 0.2152
| 1,172.5218
| 0.130399
| -421.787849
| -421.777812
| -421.776868
| -421.822858
| 35.85
|
CC1(OC1(C)C#C)C=O
|
C#CC1(C)OC1(C)C=O
| false
|
CCC1(C)CC1(C)CC
|
C1CO1
| 124.139
| 32.792
| 0.3661
| 2
| 0
|
62,028
| 4.1077
| 0.67105
| 0.62339
| 5.3954
| 74.56
| -0.241
| 0.0192
| 0.2602
| 1,766.0947
| 0.157634
| -456.404478
| -456.39378
| -456.392836
| -456.442867
| 36.238
|
CN(CCC(N)=O)C=O
|
CN(C=O)CCC(N)=O
| false
|
CCC(C)CCC(C)C
| 130.147
| 32.5054
| -1.05
| 2
| 1
|
|
13,941
| 3.24005
| 1.74733
| 1.45207
| 1.4057
| 74.46
| -0.2476
| 0.0747
| 0.3223
| 957.1791
| 0.177704
| -348.982972
| -348.975099
| -348.974154
| -349.014994
| 30.704
|
OC1CCC11CCC1
|
OC1CCC12CCC2
| false
|
CC1CCC12CCC2
|
C1CC2(C1)CCC2
| 112.172
| 31.5248
| 1.3114
| 1
| 1
|
129,664
| 3.47845
| 1.30274
| 0.95435
| 5.7495
| 68.3
| -0.2325
| -0.059
| 0.1735
| 1,139.852
| 0.101718
| -466.184162
| -466.175796
| -466.174852
| -466.217217
| 29.958
|
NC1=C(N)N(C=O)N=N1
|
Nc1nnn(C=O)c1N
| false
|
CCC1CCC(C)C1C
|
c1c[nH]nn1
| 127.107
| 30.9953
| -1.5192
| 6
| 2
|
69,498
| 2.96438
| 1.41387
| 1.30318
| 0.8369
| 77.89
| -0.2209
| 0.0771
| 0.2979
| 1,078.6134
| 0.171087
| -403.111917
| -403.103784
| -403.10284
| -403.143855
| 33.266
|
CC12CN1CC1(O)CC21
|
CC12CN1CC1(O)CC12
| false
|
CC12CC3CC3(C)C1C2
|
C1C2CN3CC3C12
| 125.171
| 33.0348
| -0.1747
| 2
| 1
|
42,660
| 2.51056
| 1.89664
| 1.72636
| 2.9439
| 74.27
| -0.2279
| -0.0165
| 0.2114
| 899.9854
| 0.151521
| -401.964178
| -401.957482
| -401.956538
| -401.995223
| 27.2
|
O=C1C2C3CC1CCN23
|
O=C1C2CCN3C(C2)C13
| false
|
CC1C2CCC3C(C2)C13
|
O=C1C2CCN3C(C2)C13
| 123.155
| 32.013
| 0.0319
| 2
| 0
|
27,072
| 3.08027
| 1.26229
| 0.89973
| 6.0147
| 76.12
| -0.1898
| 0.0244
| 0.2141
| 1,222.4644
| 0.126444
| -434.120149
| -434.111765
| -434.110821
| -434.153283
| 31.34
|
NC1=C(NC=O)C=CN1
|
Nc1[nH]ccc1NC=O
| false
|
CCCC1CCCC1C
|
c1cc[nH]c1
| 125.131
| 34.8918
| 0.1652
| 2
| 3
|
22,254
| 2.67009
| 1.14608
| 0.86838
| 3.1733
| 78.49
| -0.2378
| -0.0263
| 0.2115
| 1,363.0391
| 0.156176
| -456.330756
| -456.319924
| -456.31898
| -456.367317
| 37.254
|
CN(C)C(=O)C(C)=NO
|
CC(=NO)C(=O)N(C)C
| false
|
CCC(C)C(C)C(C)C
| 130.147
| 33.5895
| -0.0753
| 3
| 1
|
|
102,459
| 2.8034
| 0.88257
| 0.75465
| 1.8442
| 75.79
| -0.2425
| -0.0168
| 0.2257
| 1,576.5545
| 0.179857
| -461.37647
| -461.365528
| -461.364583
| -461.413514
| 38.384
|
CCC(=O)C(CO)CO
|
CCC(=O)C(CO)CO
| true
|
CCC(C)C(CC)CC
| 132.159
| 32.9596
| -0.4337
| 3
| 2
|
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