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
13,678
5.12547
0.94614
0.91125
4.4017
69.65
-0.2734
0.0112
0.2845
1,301.7209
0.152424
-384.950015
-384.941232
-384.940288
-384.984503
30.764
CC1CC1COC=O
CC1CC1COC=O
true
CCCCC1CC1C
C1CC1
114.144
29.287
0.8154
2
0
15,047
3.15651
1.51469
1.15625
3.1815
71.58
-0.256
0.0247
0.2806
1,075.9037
0.154024
-343.976526
-343.96788
-343.966935
-344.010034
30.881
CCC(C#N)C1CN1
CCC(C#N)C1CN1
true
CCC(CC)C1CC1
C1CN1
110.16
31.1847
0.50798
2
1
78,531
2.38842
1.60317
1.263
3.2228
75.39
-0.2271
0.0568
0.2839
1,090.9814
0.156989
-422.955388
-422.946771
-422.945826
-422.987935
33.954
CC12OC1C1(C)C(O)C21
CC12OC1C1(C)C(O)C21
true
CC1C2C3(C)CC3C12C
C1C2C1C1OC21
126.155
30.8818
0.1545
2
1
64,302
2.28418
1.5222
1.15277
3.2413
86.51
-0.2465
-0.0535
0.193
1,164.3742
0.181645
-387.130999
-387.121725
-387.120781
-387.164651
35.243
CC1(C)CCC=C1C=O
CC1(C)CCC=C1C=O
true
CCC1CCCC1(C)C
C1=CCCC1
124.183
37.162
1.9317
1
0
106,087
2.54175
1.63777
1.26739
4.2906
75.76
-0.2419
0.0029
0.2448
1,055.2042
0.147832
-401.908006
-401.900079
-401.899135
-401.94074
30.238
CCC12C3CN1C(=O)C23
CCC12C3CN1C(=O)C32
false
CCC12C3CC1C2C3C
O=C1C2C3CN1C32
123.155
31.715
0.237
1
0
49,722
2.39296
1.72624
1.22414
2.2788
69.86
-0.2485
-0.042
0.2065
1,017.9983
0.124178
-437.878163
-437.870403
-437.869459
-437.910985
28.332
O=CC1C2CCN2C1=O
O=CC1C(=O)N2CCC12
false
CCC1C(C)C2CCC12
O=C1CC2CCN12
125.127
29.672
-0.584
2
0
69,252
2.85247
1.56103
1.19684
2.3743
73.78
-0.2583
0.0135
0.2718
1,064.0556
0.148385
-439.088043
-439.080081
-439.079136
-439.120467
30.879
CC12CC1C(=N)OCO2
CC12CC1C(=N)OCO2
true
CC1CCCC2(C)CC12
N=C1OCOC2CC12
127.143
31.2757
0.74657
3
1
125,971
3.72365
1.20929
1.15364
3.0637
74.25
-0.2304
0.0174
0.2478
1,117.1142
0.138393
-414.189275
-414.181402
-414.180457
-414.222425
29.153
CC1CN1C1=NC=NN1
CC1CN1c1ncn[nH]1
false
CC1CC1C1CCCC1
c1n[nH]c(N2CC2)n1
124.147
33.1907
0.0132
3
1
127,175
4.421
1.09555
0.88745
1.4559
71.69
-0.2377
-0.0283
0.2094
1,222.8707
0.112814
-453.960085
-453.951931
-453.950986
-453.994042
28.662
CN(C=O)C1=CC=NO1
CN(C=O)c1ccno1
false
CCC(C)C1CCCC1
c1cnoc1
126.115
30.97
0.2672
3
0
104,298
2.83143
1.34881
1.18662
1.9453
77
-0.2265
0.0703
0.2967
1,138.5164
0.182571
-424.208714
-424.199825
-424.198881
-424.241755
34.631
CC1(CO)COC2CC12
CC1(CO)COC2CC21
false
CCC1(C)CCC2CC21
C1CC2CC2O1
128.171
33.0398
0.4037
2
1
77,918
2.18101
1.51049
1.49269
1.8368
73.36
-0.2396
-0.0073
0.2323
1,039.303
0.145592
-439.030868
-439.021984
-439.02104
-439.063959
33.484
CN1C2C(O)C1(C)C2=O
CN1C2C(=O)C1(C)C2O
false
CC1C2C(C)C1(C)C2C
O=C1C2CC1N2
127.143
30.9698
-0.9973
3
1
71,299
2.54968
1.98054
1.43395
0.9172
77.18
-0.2327
0.0815
0.3141
979.0272
0.173122
-403.108374
-403.100946
-403.100002
-403.139711
30.588
CC12CN3C(CCO1)C23
CC12CN3C(CCO1)C32
false
CC12CCCC3C(C1)C32
C1CC2C3C(CN23)O1
125.171
33.256
0.2318
2
0
32,017
3.90538
1.15266
0.89981
3.4306
78.96
-0.2303
-0.052
0.1783
1,271.7115
0.138469
-414.246597
-414.238335
-414.237391
-414.280568
30.08
CCC1=NC=NC(=N)N1
CCc1ncnc(=N)[nH]1
false
CCC1CCCC(C)C1
N=c1ncnc[nH]1
124.147
31.6154
-0.15343
3
2
49,684
2.27961
1.73953
1.38179
4.9969
69.62
-0.2475
-0.0353
0.2122
980.8256
0.124764
-437.907187
-437.899558
-437.898613
-437.939676
28.357
O=CN1C2CCC(=O)C12
O=CN1C2CCC(=O)C21
false
CCC1C2CCC(C)C12
O=C1CCC2NC12
125.127
29.72
-0.4415
2
0
95,389
2.2201
1.68698
1.00014
3.467
79.2
-0.2518
-0.0547
0.1971
1,185.0451
0.159528
-423.076295
-423.067659
-423.066715
-423.109389
32.951
CC1=CCCC(O)C1=O
CC1=CCCC(O)C1=O
true
CC1CCCC(C)C1C
O=C1C=CCCC1
126.155
34.0048
0.6565
2
1
103,508
3.14506
1.36494
1.23601
2.3813
75.07
-0.2492
-0.0095
0.2397
1,080.1396
0.160089
-419.187013
-419.178731
-419.177786
-419.219484
32.239
CC1(CO)N=CN2CC12
CC1(CO)N=CN2CC21
false
CCC1(C)CCC2CC21
C1=NCC2CN12
126.159
34.4768
-0.5365
3
1
84,068
2.27604
1.5211
1.00388
3.1019
85.95
-0.2324
-0.0365
0.1959
1,252.1821
0.181629
-387.146492
-387.136821
-387.135877
-387.181075
35.808
CC1C=C(C)C(=O)C1C
CC1=CC(C)C(C)C1=O
false
CC1CC(C)C(C)C1C
O=C1C=CCC1
124.183
37.092
1.7876
1
0
60,644
2.93243
1.13969
0.86607
5.2234
74.78
-0.2523
0.0187
0.271
1,340.8039
0.171869
-440.331075
-440.321764
-440.32082
-440.365424
34.08
CC(C1C[NH2+]C1)C([O-])=O
CC(C(=O)[O-])C1C[NH2+]C1
false
CC(C)C(C)C1CCC1
C1C[NH2+]C1
129.159
29.3204
-2.4344
2
1
110,928
2.61529
1.02577
0.88822
1.2037
86.01
-0.2464
0.0766
0.323
1,445.422
0.205701
-388.254713
-388.244992
-388.244048
-388.289626
36.54
CCC1C2CC(CO)C12
CCC1C2CC(CO)C12
true
CCC1CC2C(CC)C12
C1CC2CC12
126.199
35.9538
1.2708
1
1
44,842
2.43585
1.8861
1.40863
3.1284
68.44
-0.2339
-0.0547
0.1791
936.657
0.126228
-437.912801
-437.906005
-437.905061
-437.94411
27.093
O=C1CN2CC1C(=O)C2
O=C1CN2CC(=O)C1C2
false
CC1CC2CC(C)C1C2
O=C1CN2CC(=O)C1C2
125.127
29.944
-0.93
3
0
38,958
2.98403
1.7376
1.43926
0.8021
76.9
-0.2235
0.0821
0.3056
975.4812
0.174863
-403.138886
-403.131934
-403.13099
-403.170118
28.594
C1C2CC3OCCC3N12
C1CC2C(CC3CN32)O1
false
C1CC2CC3CC3C2C1
C1CC2C(CC3CN32)O1
125.171
33.256
0.2318
2
0
129,886
5.49502
1.31183
1.06222
7.3261
70.01
-0.2068
0.019
0.2258
1,043.0857
0.104649
-429.061489
-429.054573
-429.053629
-429.092493
27.099
NC1=CN2C=NN=C2N1
Nc1cn2cnnc2[nH]1
false
CC1CC2CCCC2C1
c1cn2cnnc2[nH]1
123.119
31.7501
-0.3604
4
2
118,489
1.60367
1.14214
0.71279
1.7031
89.35
-0.2615
0.0835
0.345
1,693.0105
0.227082
-389.480805
-389.469721
-389.468777
-389.517848
39.813
CCCC(CC)C1CO1
CCCC(CC)C1CO1
true
CCCC(CC)C1CC1
C1CO1
128.215
38.429
2.2115
1
0
5,528
3.09043
1.81683
1.23574
1.4154
71.73
-0.1785
0.0489
0.2274
993.1579
0.142457
-363.900196
-363.891764
-363.89082
-363.933439
30.778
CCC1=C(O)C=CN1
CCc1[nH]ccc1O
false
CCC1CCCC1C
c1cc[nH]c1
111.144
31.8355
1.2827
1
2
24,714
3.85403
1.54648
1.32301
1.9746
82.58
-0.1975
0.0441
0.2416
994.1696
0.151165
-364.799908
-364.793198
-364.792254
-364.831104
27.281
C1CC2C1N1C=CC=C21
c1cc2n(c1)C1CCC21
false
C1CC2C(C1)C1CCC21
c1cc2n(c1)C1CCC21
119.167
35.444
1.9202
1
0
116,800
5.98757
0.49864
0.48298
3.0343
82.11
-0.2382
-0.0082
0.23
2,283.9553
0.166658
-440.300413
-440.28918
-440.288236
-440.33953
36.99
COC=NCCC(C)=O
COC=NCCC(C)=O
true
CCCCCCC(C)C
129.159
35.666
0.6402
3
0
48,753
3.0837
1.374
1.13649
3.1986
78.07
-0.2341
-0.0278
0.2063
1,101.1327
0.149113
-401.951567
-401.943812
-401.942868
-401.983791
30.124
O=CC12CCC=CC1N2
O=CC12CCC=CC1N2
true
CCC12CCCCC1C2
C1=CC2NC2CC1
123.155
34.0927
0.2459
2
1
92,812
2.68429
1.74549
1.53163
0.7205
87.5
-0.2209
-0.0012
0.2197
993.0177
0.184639
-349.895134
-349.887695
-349.886751
-349.926434
31.25
CC1CC=C2CC3C1C23
CC1CC=C2CC3C2C13
false
CC1CCC2CC3C1C23
C1=C2CC3C(CC1)C23
120.195
36.951
2.2185
0
0
63,216
2.08532
1.89063
1.36883
1.4445
79.59
-0.2397
0.0086
0.2483
1,041.2182
0.171337
-403.136109
-403.127641
-403.126697
-403.168714
33.916
CC1(O)C=CCC11CN1
CC1(O)C=CCC12CN2
false
CC1(C)CCCC12CC2
C1=CCC2(C1)CN2
125.171
35.1145
0.0393
2
2
122,659
5.06624
0.69626
0.64524
1.1047
82.27
-0.2333
0.0162
0.2496
1,774.5739
0.181549
-424.216204
-424.206562
-424.205618
-424.251999
34.049
COCCC1OCC=C1
COCCC1C=CCO1
false
CCCCC1CCCC1
C1=CCOC1
128.171
35.373
0.9779
2
0
51,474
3.38194
0.96337
0.94101
3.5048
79.4
-0.2299
-0.019
0.211
1,341.8824
0.17109
-403.136508
-403.127882
-403.126938
-403.171523
31.762
O=CCN1C2CCCC12
O=CCN1C2CCCC21
false
CCCC1C2CCCC12
C1CC2NC2C1
125.171
34.197
0.422
2
0
113,142
2.04214
1.0072
0.74789
1.4605
89.47
-0.2273
0.0578
0.2852
1,603.1367
0.179446
-387.054261
-387.043188
-387.042244
-387.091714
38.84
CC#CC1(C)CC1CO
CC#CC1(C)CC1CO
true
CCCC1(C)CC1CC
C1CC1
124.183
36.7498
1.0282
1
1
102,325
2.10223
0.94537
0.78053
2.0344
83.87
-0.2427
-0.0291
0.2137
1,613.6836
0.201522
-425.43283
-425.42137
-425.420426
-425.470557
39.968
COC(CC(C)C)C=O
COC(C=O)CC(C)C
false
CCC(CC)CC(C)C
130.187
36.316
1.2464
2
0
22,774
2.35318
1.07128
0.83681
0.9438
86.61
-0.2385
0.0111
0.2496
1,472.2148
0.192165
-404.307592
-404.297343
-404.296399
-404.343035
37.841
CCC1CC(=NO)C1C
CCC1CC(=NO)C1C
true
CCC1CC(CC)C1C
N=C1CCC1
127.187
36.7835
1.8826
2
1
108,518
2.35207
1.55672
1.15996
1.9101
77.42
-0.2465
0.0686
0.3151
1,135.0616
0.183842
-424.212095
-424.203491
-424.202547
-424.24563
32.791
OCC12CCC1COC2
OCC12CCC1COC2
true
CCC12CCCC1CC2
C1CC2COCC12
128.171
33.0618
0.4053
2
1
38,196
2.71212
1.99589
1.44907
1.145
85.71
-0.2215
-0.0484
0.1731
935.8008
0.149924
-364.765604
-364.75877
-364.757825
-364.796279
28.607
C1C2CC11C=CC3C1N23
C1=CC23CC(C2)N2C1C23
false
C1CC23CC(C2)C2C1C23
C1=CC23CC(C2)N2C1C23
119.167
34.01
0.7714
1
0
73,922
2.67009
1.42479
1.01159
5.4315
83.48
-0.2084
-0.0271
0.1814
1,168.9191
0.148823
-401.972542
-401.964413
-401.963469
-402.005027
31.661
NC1=C(CC2CC12)C=O
NC1=C(C=O)CC2CC12
false
CCC1CC2CC2C1C
C1=CC2CC2C1
123.155
33.4914
0.4379
2
1
121,501
3.50426
0.70722
0.64685
1.504
83.44
-0.2449
0.0255
0.2704
1,815.0683
0.181712
-420.370676
-420.360613
-420.359669
-420.407162
35.521
CCOC=NCC1CN1
CCOC=NCC1CN1
true
CCCCCCC1CC1
C1CN1
128.175
36.7757
0.023
3
1
62,464
3.87059
1.19393
1.17823
5.0438
69.63
-0.261
0.0121
0.2731
1,079.4339
0.124823
-437.876222
-437.868363
-437.867419
-437.908655
29.621
OC1(C#N)C2CCOC12
N#CC1(O)C2CCOC21
false
CCC1(C)C2CCCC21
C1CC2CC2O1
125.127
28.4098
-0.34022
3
1
54,250
2.54315
1.45113
1.37915
5.35
68.95
-0.2352
0.0036
0.2388
1,026.5645
0.137037
-455.200249
-455.191899
-455.190955
-455.233377
31.106
CC1(CNC=[NH+]1)C([O-])=O
CC1(C(=O)[O-])CNC=[NH+]1
false
CC(C)C1(C)CCCC1
C1=[NH+]CCN1
128.131
28.4414
-3.7929
3
2
57,898
3.0063
1.02062
0.96603
1.9315
77.96
-0.2399
-0.0398
0.2001
1,337.8356
0.168601
-440.270484
-440.260606
-440.259662
-440.305584
36.114
CC(O)C(=O)C1CN1C
CC(O)C(=O)C1CN1C
true
CC(C)C(C)C1CC1C
C1CN1
129.159
33.1058
-0.7497
3
1
86,654
2.39412
1.44675
1.01913
0.8873
72.24
-0.2562
-0.0237
0.2326
1,162.3961
0.137172
-455.193811
-455.185423
-455.184479
-455.227106
31.022
OC1CN(C=N)C(=O)C1
N=CN1CC(O)CC1=O
false
CCC1CC(C)CC1C
O=C1CCCN1
128.131
31.1205
-0.81333
3
2
68,359
2.64972
1.66748
1.25066
1.3691
82.65
-0.2333
0.0198
0.2531
1,066.0798
0.184617
-387.089351
-387.081452
-387.080508
-387.121084
32.725
OC12CC(C1)C=CCC2
OC12CCC=CC(C1)C2
false
CC12CCCCC(C1)C2
C1=CC2CC(CC1)C2
124.183
36.0478
1.4775
1
1
49,192
3.61625
1.37848
1.26
4.1703
68.09
-0.2577
-0.073
0.1846
999.6323
0.113722
-457.759089
-457.752279
-457.751335
-457.790617
26.069
O=CC1=CC2COC1O2
O=CC1=CC2COC1O2
true
CCC1CC2CCC1C2
C1=CC2OCC1O2
126.111
28.76
-0.1332
3
0
45,927
3.22479
1.39851
0.98065
8.4459
79.98
-0.1742
-0.0304
0.1438
1,126.3078
0.115171
-450.144451
-450.136465
-450.13552
-450.176945
30.381
N=C1NC(=[NH2+])N[CH-]C1=O
N=c1[nH]c(=[NH2+])[nH][cH-]c1=O
false
CC1CCC(C)C(C)C1
N=c1[nH]c(=[NH2+])[nH][cH-]c1=O
126.119
27.9215
-3.43883
2
4
45,441
2.58605
1.73324
1.70841
4.0064
66.33
-0.263
0.0116
0.2745
905.0997
0.139517
-459.018805
-459.012018
-459.011074
-459.050067
26.823
O=C1OC2CCC1CO2
O=C1OC2CCC1CO2
true
CC1CC2CCC1CC2
O=C1OC2CCC1CO2
128.127
28.556
0.2959
3
0
130,386
4.72119
0.51104
0.5071
8.9819
104.04
-0.2541
-0.1269
0.1272
2,191.5792
0.106778
-412.900736
-412.889431
-412.888487
-412.941946
35.708
[NH3+]CC#CC1=CN=N[N-]1
[NH3+]CC#Cc1cnn[n-]1
false
CCCCC1CCCC1
c1c[n-]nn1
122.131
29.9851
-1.9728
2
1
27,296
3.19717
1.32975
0.95014
3.8942
79.29
-0.2301
-0.0293
0.2008
1,218.4812
0.13567
-421.893195
-421.884663
-421.883719
-421.926329
31.477
CC1=CC(=O)C(C)=CO1
Cc1cc(=O)c(C)co1
false
CC1CCC(C)C(C)C1
O=c1ccocc1
124.139
34.452
1.25664
2
0
103,520
3.05417
1.34076
1.27785
1.5774
68.22
-0.2446
-0.0029
0.2417
1,047.1192
0.135186
-458.933937
-458.925764
-458.924819
-458.9664
31.644
OCC1(O)C=CC2OC12
OCC1(O)C=CC2OC21
false
CCC1(C)CCC2CC21
C1=CC2OC2C1
128.127
29.8366
-0.953
3
2
46,230
2.74421
1.36518
1.09558
6.9288
72.11
-0.2556
-0.0515
0.2041
1,106.3748
0.11193
-416.791767
-416.783657
-416.782713
-416.82508
29.479
O=C1CCC11NC1C#N
N#CC1NC12CCC2=O
false
CCC1CC12CCC2C
O=C1CCC12CN2
122.127
29.5087
-0.41652
3
1
83,929
2.60388
1.46562
1.22561
2.5697
73.31
-0.2353
-0.0314
0.2039
1,076.9148
0.147329
-439.064359
-439.056002
-439.055057
-439.097265
30.971
CN1C2COCC12C=O
CN1C2COCC21C=O
false
CCC12CCCC1C2C
C1OCC2NC12
127.143
31.165
-0.7317
3
0
69,747
3.07802
1.50281
1.28692
2.8832
76.56
-0.2514
0.0238
0.2752
1,039.3764
0.148164
-401.909767
-401.902209
-401.901265
-401.941542
30.136
CC12CC1C1OC(=N)C21
CC12CC1C1OC(=N)C12
false
CC1CC2C3CC3(C)C12
N=C1OC2C3CC3C12
123.155
32.3037
1.01847
2
1
108,451
2.34325
1.66822
1.22649
4.2567
72.01
-0.2513
0.0223
0.2736
1,058.0365
0.148638
-439.088954
-439.080704
-439.07976
-439.121873
31.28
OCC12CCC1NC2=O
O=C1NC2CCC12CO
false
CCC12CCC1CC2C
O=C1NC2CCC12
127.143
30.6835
-0.7427
2
2
44,273
3.54151
1.95442
1.5354
4.5084
68.97
-0.2468
0.0279
0.2747
844.4087
0.11488
-416.733892
-416.727939
-416.726995
-416.7642
24.859
N=C1OC2C3C2C2C3N12
N=C1OC2C3C2C2C3N12
true
CC1CC2C3C2C2C1C32
N=C1OC2C3C2C2C3N12
122.127
28.9947
-0.36763
2
1
89,779
2.47261
1.48711
1.07688
4.5089
72.84
-0.2627
0.0204
0.2831
1,120.9495
0.136215
-417.976613
-417.968264
-417.96732
-418.009724
31.479
OC1CC2(CN2)C1C#N
N#CC1C(O)CC12CN2
false
CCC1C(C)CC12CC2
C1CC2(C1)CN2
124.143
30.4605
-0.76722
3
2
66,162
3.51227
0.76701
0.71493
1.6113
79.65
-0.2512
-0.0246
0.2267
1,617.7742
0.180188
-424.215689
-424.205718
-424.204774
-424.251999
35.204
CC1(CCC=O)COC1
CC1(CCC=O)COC1
true
CCCCC1(C)CCC1
C1COC1
128.171
34.224
1.002
2
0
56,317
7.21686
0.48187
0.45679
5.7513
79.86
-0.2517
-0.0163
0.2354
2,328.4892
0.167249
-440.305143
-440.293993
-440.293049
-440.345093
36.493
CC(=O)CCCOC=N
CC(=O)CCCOC=N
true
CCCCCCC(C)C
129.159
34.6507
0.97927
3
1
16,746
4.18703
1.55416
1.48939
3.636
63.89
-0.2442
-0.017
0.2272
886.5501
0.130878
-383.74363
-383.736599
-383.735655
-383.775444
26.061
O=CC1CC2OC2C1
O=CC1CC2OC2C1
true
CCC1CC2CC2C1
C1CC2OC2C1
112.128
27.449
0.3627
2
0
39,359
2.90891
1.83586
1.31062
1.674
74.15
-0.2126
0.0024
0.2149
964.7968
0.136794
-421.768882
-421.761883
-421.760939
-421.799967
28.338
C1C2OCC=C3COC123
C1=C2COC23CC3OC1
false
C1CC2CCC23CC3C1
C1=C2COC23CC3OC1
124.139
31.123
0.4843
2
0
39,664
3.57875
1.26248
1.21643
2.9463
71.05
-0.2424
0.0263
0.2687
1,089.2848
0.149523
-439.077218
-439.069401
-439.068457
-439.110681
28.377
C1CC(O1)C1CN=CO1
C1=NCC(C2CCO2)O1
false
C1CCC(C2CCC2)C1
C1=NCC(C2CCO2)O1
127.143
32.589
0.2024
3
0
76,787
1.90376
1.76101
1.14064
1.5202
85.03
-0.2478
0.0659
0.3136
1,194.2392
0.204657
-388.271519
-388.261742
-388.260797
-388.305561
37.928
CC1C(C)C2(CC2)C1O
CC1C(C)C2(CC2)C1O
true
CC1C(C)C2(CC2)C1C
C1CC2(C1)CC2
126.199
36.0018
1.4133
1
1
126,782
2.6276
1.37213
0.95746
2.9442
67
-0.2184
0.0381
0.2564
1,200.994
0.12535
-471.24357
-471.235018
-471.234074
-471.277287
31.234
CCN1N=C(O)N=C1O
CCn1nc(O)nc1O
false
CCC1CC(C)CC1C
c1nc[nH]n1
129.119
29.0256
-0.2908
5
2
86,324
2.06115
1.53857
1.04033
3.7763
80.03
-0.2109
0.0306
0.2415
1,233.6692
0.181131
-420.418999
-420.408738
-420.407794
-420.454606
37.043
CC1CN(C)C1C(N)=O
CC1CN(C)C1C(N)=O
true
CC(C)C1C(C)CC1C
C1CNC1
128.175
34.7764
-0.5782
2
1
102,516
2.15551
1.23479
0.83943
3.227
75.97
-0.2615
0.0098
0.2713
1,390.4967
0.167917
-440.283753
-440.272836
-440.271892
-440.320166
37.977
CCC(OC)C(O)C#N
CCC(OC)C(O)C#N
true
CCC(C)C(CC)CC
129.159
32.7078
0.29588
3
1
44,587
3.48425
1.77098
1.4163
3.2611
75.74
-0.2396
-0.0383
0.2013
911.9079
0.126777
-400.698199
-400.691879
-400.690935
-400.728701
26.094
N=C1OC2C3CC=C1C23
N=C1OC2C3CC=C1C32
false
CC1CC2C3CCC1C32
N=C1OC2C3CC=C1C32
121.139
32.2797
0.93857
2
1
7,794
3.12418
1.91714
1.26468
3.0737
69.89
-0.2285
0.0215
0.25
971.6664
0.155798
-381.132321
-381.124607
-381.123663
-381.164413
29.182
CC1CNCC(=N)O1
CC1CNCC(=N)O1
true
CC1CCCC(C)C1
N=C1CNCCO1
114.148
31.1434
-0.02803
3
2
48,274
2.5174
1.04835
0.82083
2.6948
76
-0.2554
-0.0394
0.216
1,404.2327
0.131738
-421.761699
-421.752105
-421.751161
-421.797517
33.776
O=CC(OC1CC1)C#C
C#CC(C=O)OC1CC1
false
CCC(CC)CC1CC1
C1CC1
124.139
32.792
0.3661
2
0
25,247
3.36141
1.68959
1.13243
3.9909
72.24
-0.2329
-0.0295
0.2034
990.8941
0.103988
-436.717664
-436.711221
-436.710277
-436.748567
25.085
N=C1OCC2=C1OC=C2
N=C1OCc2ccoc21
false
CC1CCC2CCCC12
N=C1OCc2ccoc21
123.111
30.3257
1.13517
3
1
91,145
2.90886
1.47498
1.21629
1.4886
75.62
-0.2177
0.0572
0.2749
1,088.1566
0.161361
-419.228387
-419.220285
-419.219341
-419.261226
31.624
CC1CC2N=C(N)OC12
CC1CC2N=C(N)OC12
true
CC1CC2CC(C)C2C1
C1=NC2CCC2O1
126.159
34.0644
0.1083
3
1
107,486
2.08792
1.77715
1.23329
0.3777
75.12
-0.249
0.0762
0.3251
1,092.209
0.157549
-422.968546
-422.959996
-422.959051
-423.001716
32.528
CCC12OC1CC21CO1
CCC12OC1CC21CO1
true
CCC12CC1CC21CC1
C1OC12CC1OC12
126.155
31.195
0.7067
2
0
120,575
4.04171
0.73108
0.70058
1.0657
87.47
-0.2381
0.0367
0.2748
1,711.6529
0.179196
-387.045261
-387.034767
-387.033823
-387.08097
38.76
CCCC1CC1(O)C#C
C#CC1(O)CC1CCC
false
CCCC1CC1(C)CC
C1CC1
124.183
36.7978
1.1707
1
1
79,049
3.595
1.58506
1.34954
1.5725
78.63
-0.2505
0.0702
0.3207
986.309
0.161629
-385.808032
-385.801281
-385.800337
-385.838769
28.562
OC1C2C3C4CCC13C24
OC1C2C3C4CCC13C42
false
CC1C2C3C4CCC13C42
C1CC23CC4C2C1C43
122.167
31.6338
0.6331
1
1
120,166
3.03789
1.0617
0.92331
0.8792
87.81
-0.2508
0.0861
0.3368
1,399.5395
0.205399
-388.233525
-388.224105
-388.223161
-388.268015
35.569
COCC1C2CC1(C)C2
COCC1C2CC1(C)C2
true
CCCC1C2CC1(C)C2
C1C2CC1C2
126.199
36.197
1.6789
1
0
31,570
3.39732
1.09611
0.83682
1.6605
72.7
-0.1641
0.0706
0.2346
1,335.5819
0.1354
-455.153544
-455.143786
-455.142842
-455.188091
34.94
COC1=CC(O)=C(N)N1
COc1cc(O)c(N)[nH]1
false
CCC1CC(C)C(C)C1
c1cc[nH]c1
128.131
33.4219
0.3111
3
3
82,299
2.47547
1.65414
1.33042
1.2497
73.49
-0.2353
0.0591
0.2944
1,042.2961
0.170784
-440.258505
-440.24985
-440.248905
-440.291045
34.581
CC1(O)CN2CC2C1O
CC1(O)CN2CC2C1O
true
CC1C2CC2CC1(C)C
C1CC2CN2C1
129.159
31.9916
-1.2039
3
2
23,644
4.00584
1.99226
1.33053
5.2414
51.59
-0.2773
-0.0787
0.1986
791.7144
0.060537
-458.619586
-458.613697
-458.612752
-458.650026
21.428
FC1=NC(=O)OC=C1
O=c1nc(F)cco1
false
CC1CCCC(C)C1
O=c1nccco1
115.063
22.731
0.1739
3
0
39,797
3.46606
1.45857
1.18505
1.5969
73.58
-0.2416
0.0606
0.3022
1,046.1689
0.136162
-417.852578
-417.845307
-417.844363
-417.884093
29.151
C1NC11C2OC1C21CN1
C1NC12C1OC2C12CN2
false
C1C2C3(CC3)C1C21CC1
C1NC12C1OC2C12CN2
124.143
30.1284
-1.5486
3
2
110,556
3.08144
1.27233
1.06569
3.0246
79.88
-0.2272
0.0692
0.2963
1,193.081
0.170294
-403.042189
-403.033588
-403.032644
-403.075572
32.848
CC12CN3C1C(CO)C23
CC12CN3C1C(CO)C32
false
CCC1C2C3CC2(C)C13
C1C2C3CN2C13
125.171
32.9648
-0.3188
2
1
32,791
3.10607
0.97087
0.7833
0.761
82.32
-0.1771
0.0554
0.2325
1,496.605
0.170724
-403.189973
-403.180251
-403.179306
-403.225346
35.641
CCCC1=C(O)NC=C1
CCCc1cc[nH]c1O
false
CCCC1CCCC1C
c1cc[nH]c1
125.171
36.4525
1.6728
1
2
1,493
6.18346
1.41985
1.17311
3.3126
61.88
-0.2508
-0.0393
0.2115
971.1904
0.113279
-320.776082
-320.768059
-320.767115
-320.808925
27.173
CCNC(=N)C#N
CCNC(=N)C#N
true
CCCC(C)CC
97.121
27.0164
0.09675
2
2
15,581
3.22579
1.77601
1.26115
1.0645
72.74
-0.253
0.0486
0.3016
977.3887
0.153844
-347.776323
-347.768206
-347.767261
-347.809322
30.326
CC1COCC1C#C
C#CC1COCC1C
false
CCC1CCCC1C
C1CCOC1
110.156
32.306
0.9021
1
0
41,777
2.84178
1.59839
1.1531
1.0337
84.14
-0.2304
0.0208
0.2512
1,114.3064
0.184971
-387.080353
-387.072583
-387.071639
-387.112498
31.242
C1CC2C=CCCOC12
C1=CC2CCC2OCC1
false
C1CCC2CCC2CC1
C1=CC2CCC2OCC1
124.183
36.221
1.7415
1
0
84,812
3.08476
1.07931
0.86442
0.6962
89.03
-0.2392
0.0245
0.2636
1,374.7075
0.182056
-349.937244
-349.928012
-349.927068
-349.97126
35.4
CC1C=CCC1CC#C
C#CCC1CC=CC1C
false
CCCC1CCCC1C
C1=CCCC1
120.195
39.861
2.2219
0
0
52,316
4.22782
0.88698
0.77303
3.4896
70.19
-0.255
0.0265
0.2815
1,438.338
0.147884
-476.207422
-476.198595
-476.197651
-476.242631
30.678
N=COCC1COCO1
N=COCC1COCO1
true
CCCCC1CCCC1
C1COCO1
131.131
30.4277
-0.01703
4
1
124,192
4.63217
0.77463
0.70431
3.1128
78.36
-0.2527
-0.0091
0.2436
1,586.4014
0.123535
-400.722117
-400.713255
-400.712311
-400.758402
30.453
CC#CCC1=NOC=C1
CC#CCc1ccon1
false
CCCCC1CCCC1
c1cnoc1
121.139
33.657
1.2404
2
0
76,059
2.72903
1.29031
1.12389
1.4157
75.66
-0.2243
0.0344
0.2586
1,140.7191
0.133254
-421.74749
-421.738435
-421.737491
-421.781514
33.177
OC1C(C#C)C11CCO1
C#CC1C(O)C12CCO2
false
CCC1C(C)C12CCC2
C1CC2(CC2)O1
124.139
31.6298
-0.2306
2
1
67,641
3.20794
1.77356
1.57347
1.7808
81.28
-0.2149
0.0872
0.3021
947.7398
0.173638
-365.968497
-365.961594
-365.960649
-365.999273
29.157
CC12C3CC4CC(C14)N23
CC12C3C4CC3N1C2C4
false
CC12C3CC4CC(C41)C32
C1C2CC3C4C2C1N34
121.183
34.034
0.8513
1
0
27,649
3.05175
1.2806
0.90883
7.5317
77.37
-0.2127
0.0018
0.2145
1,221.7303
0.114219
-413.053853
-413.045276
-413.044332
-413.087105
31.1
CC1=NC(C#N)=C(N)N1
Cc1nc(C#N)c(N)[nH]1
false
CCC1CC(C)CC1C
c1c[nH]cn1
122.131
32.4521
0.172
3
2
66,901
2.39984
1.97347
1.49359
4.0347
69.51
-0.2215
-0.0161
0.2054
904.4509
0.112938
-420.608276
-420.601424
-420.60048
-420.639254
27.81
OC12C3C=CC1C(=O)C23
O=C1C2C=CC3C1C23O
false
CC1C2CCC3C1C23C
O=C1C2C=CC3C1C23
122.123
29.5668
-0.2678
2
1
33,631
3.17912
1.55169
1.3572
2.9994
79.56
-0.2279
-0.0637
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965.5861
0.111875
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28.471
C#CC12C3CN=C1NC23
C#CC12C3=NCC1C2N3
false
CCC12C3CCC1C2C3
C1N=C2NC3C1C23
118.139
33.9817
-0.3803
2
1
130,002
5.46182
1.344
1.08012
6.9689
65.41
-0.2184
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0.1834
997.1358
0.079583
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26.138
NC1=NC2=C(N1)N=NO2
Nc1nc2onnc2[nH]1
false
CC1CC2CCCC2C1
c1nc2onnc2[nH]1
125.091
28.3621
-0.4719
5
2
90,060
4.1708
1.3415
1.23901
1.3785
67.16
-0.2598
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0.2392
990.1047
0.111392
-457.645345
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28.114
OC1CC23OC(C12)C3=O
O=C1C2OC13CC(O)C23
false
CC1CC23CC(C2C)C13
O=C1C2OC13CCC23
126.111
26.7248
-0.9125
3
1
133,844
3.05945
2.09152
1.91351
3.7203
75.49
-0.1857
0.0267
0.2125
806.2521
0.135702
-384.556879
-384.549986
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28.632
OC12C3C1C1=CC3CC21
OC12C3CC4C=C3C1C42
false
CC12C3CC4CC3C1C42
C1=C2C3CC1C1C2C31
120.151
31.6098
0.5532
1
1
131,579
7.15847
0.64819
0.59658
4.3415
77.06
-0.2485
-0.031
0.2174
1,748.1163
0.100344
-436.636142
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28.925
OCC#CC1=NOC=C1
OCC#Cc1ccon1
false
CCCCC1CCCC1
c1cnoc1
123.111
30.4668
0.0184
3
1
91,308
2.16996
1.83077
1.23217
1.9482
80.22
-0.2495
0.0345
0.284
1,060.8266
0.159358
-385.825884
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32.674
OC1CC2CC(C#C)C12
C#CC1CC2CC(O)C12
false
CCC1CC2CC(C)C12
C1CC2CCC12
122.167
34.5438
0.6365
1
1
21,171
5.13811
1.33599
1.07626
3.2819
72.18
-0.1948
0.0451
0.2399
1,102.0866
0.14344
-360.064072
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-360.054767
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30.2
CNC1=CC(C)=NN1
CNc1cc(C)n[nH]1
false
CCC1CCC(C)C1
c1cn[nH]c1
111.148
32.8714
0.75982
2
2
18,305
3.48538
2.48445
1.6192
4.2892
66.84
-0.2415
-0.035
0.2066
776.8534
0.121662
-362.684642
-362.678503
-362.677559
-362.7149
23.806
O=C1C=CC2CCN12
O=C1C=CC2CCN12
true
CC1CCC2CCC12
O=C1C=CC2CCN12
109.128
29.258
0.1571
1
0
114,125
4.14739
0.86784
0.81604
1.8356
78.94
-0.2545
0.072
0.3265
1,498.5919
0.181185
-424.190315
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-424.179846
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35.32
CCC1CC2(CO)OC12
CCC1CC2(CO)OC12
true
CCC1CC2(CC)CC12
C1CC2OC12
128.171
33.0878
0.5462
2
1
94,256
2.17465
1.44959
1.31713
3.4457
69.96
-0.2763
-0.0649
0.2115
1,057.8561
0.123425
-437.893964
-437.885419
-437.884475
-437.927198
31.342
OC1CCC1(C=O)C#N
N#CC1(C=O)CCC1O
false
CCC1(CC)CCC1C
C1CCC1
125.127
29.3508
-0.15002
3
1
31,431
3.07827
1.44474
0.98938
2.6358
66.86
-0.2656
-0.0488
0.2168
1,114.3018
0.10322
-470.079606
-470.072109
-470.071164
-470.111978
27.093
COC1=NC(=O)NC=N1
COc1nc[nH]c(=O)n1
false
CCC1CCCC(C)C1
O=c1ncnc[nH]1
127.103
29.2047
-0.8265
4
1