smiles
stringlengths 13
37
| canonsmiles
stringlengths 12
39
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 12
31
| scaffold
stringlengths 0
37
| rdkit_WT
float64 146
259
| rdkit_MR
float64 29.7
65.2
| rdkit_LogP
float64 -3.99
5.42
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
| rdkit_NumAtoms
float64 10
35
| rdkit_TPSA
float64 0
158
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)C1OS(=O)(=O)C1O
|
CC(C)C1OS(=O)(=O)C1O
| true
|
CC(C)C1CC(C)(C)C1C
|
O=S1(=O)CCO1
| 166.198
| 34.6376
| -0.3106
| 4
| 1
| 20
| 63.6
|
CC1=C2C=CC(N)C2=CS1
|
Cc1scc2c1C=CC2N
| false
|
CC1CCC2C(C)CCC12
|
C1=Cc2cscc2C1
| 151.234
| 45.0184
| 2.08312
| 2
| 1
| 19
| 26.02
|
CC1(C)N=CNNS1(=O)=O
|
CC1(C)N=CNNS1(=O)=O
| true
|
CC1(C)CCCCC1(C)C
|
O=S1(=O)CN=CNN1
| 163.202
| 37.7622
| -0.8116
| 4
| 2
| 19
| 70.56
|
CC(=C)C(=O)NS(C)(=O)=O
|
C=C(C)C(=O)NS(C)(=O)=O
| false
|
CC(C)C(C)CC(C)(C)C
| 163.198
| 37.8005
| -0.3617
| 3
| 1
| 19
| 63.24
|
|
O=CC1=CSN2CCN=C12
|
O=CC1=CSN2CCN=C12
| true
|
CCC1CCC2CCCC12
|
C1=CC2=NCCN2S1
| 154.194
| 40.746
| 0.4451
| 4
| 0
| 16
| 32.67
|
NC1=NC2=C(NC=C2Cl)S1
|
Nc1nc2c(Cl)c[nH]c2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ncsc2[nH]1
| 173.628
| 43.3931
| 1.86
| 3
| 2
| 14
| 54.7
|
CNC(=S)N1CCC(C)C1
|
CNC(=S)N1CCC(C)C1
| true
|
CCC(C)C1CCC(C)C1
|
C1CCNC1
| 158.27
| 47.0117
| 0.8325
| 1
| 1
| 24
| 15.27
|
ON1CCNCCNC1=S
|
ON1CCNCCNC1=S
| true
|
CC1CCCCCCC1C
|
S=C1NCCNCCN1
| 161.23
| 41.9629
| -0.8447
| 3
| 3
| 21
| 47.53
|
CC1COCC2=C1N=NS2
|
CC1COCc2snnc21
| false
|
CC1CCCC2CCCC12
|
C1Cc2nnsc2CO1
| 156.21
| 37.98
| 1.1718
| 4
| 0
| 18
| 35.01
|
O=C1CC2NNC(=S)NC12
|
O=C1CC2NNC(=S)NC12
| true
|
CC1CCC2CC(C)C2C1
|
O=C1CC2NNC(=S)NC12
| 157.198
| 39.2051
| -1.3213
| 3
| 3
| 17
| 53.16
|
CON1C(=S)NC=CC1=C
|
C=C1C=CNC(=S)N1OC
| false
|
CCC1C(C)CCCC1C
|
C=C1C=CNC(=S)N1
| 156.21
| 42.8617
| 0.7653
| 2
| 1
| 18
| 24.5
|
CCOC1=C(C)SC=C1C
|
CCOc1c(C)csc1C
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 156.25
| 44.962
| 2.76364
| 2
| 0
| 22
| 9.23
|
CS(=O)(=O)C(O)C(=C)C#N
|
C=C(C#N)C(O)S(C)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 161.182
| 35.6036
| -0.57082
| 4
| 1
| 17
| 78.16
|
|
NCC1OCC2=NSN=C12
|
NCC1OCc2nsnc21
| false
|
CCC1CCC2CCCC12
|
C1OCc2nsnc21
| 157.198
| 36.4934
| 0.0681
| 5
| 1
| 17
| 61.03
|
CC1(C)C(=O)CNS1(=O)=O
|
CC1(C)C(=O)CNS1(=O)=O
| true
|
CC1CCC(C)(C)C1(C)C
|
O=C1CNS(=O)(=O)C1
| 163.198
| 36.0085
| -0.7329
| 3
| 1
| 19
| 63.24
|
CC1COS(=O)(=O)C1(C)O
|
CC1COS(=O)(=O)C1(C)O
| true
|
CC1CCC(C)(C)C1(C)C
|
O=S1(=O)CCCO1
| 166.198
| 34.6596
| -0.309
| 4
| 1
| 20
| 63.6
|
CN(C)C1=NC(C)=C(C)S1
|
Cc1nc(N(C)C)sc1C
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cscn1
| 156.254
| 45.915
| 1.82594
| 3
| 0
| 22
| 16.13
|
CC1=C(NCCO)N=NS1
|
Cc1snnc1NCCO
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 159.214
| 40.2215
| 0.25072
| 5
| 2
| 19
| 58.04
|
C=CC#CS(=O)(=O)CC#N
|
C=CC#CS(=O)(=O)CC#N
| true
|
CCCCC(C)(C)CCC
| 155.178
| 37.3728
| 0.07168
| 3
| 0
| 15
| 57.93
|
|
CC1(O)CNC=CS1(=O)=O
|
CC1(O)CNC=CS1(=O)=O
| true
|
CC1(C)CCCCC1(C)C
|
O=S1(=O)C=CNCC1
| 163.198
| 36.6863
| -0.8159
| 4
| 2
| 19
| 66.4
|
O=CN=C1NC(=NS1)C#C
|
C#Cc1nsc(=NC=O)[nH]1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]cns1
| 153.166
| 36.0267
| -0.4904
| 3
| 1
| 13
| 58.11
|
CC1=CS(=O)(=O)OCC1N
|
CC1=CS(=O)(=O)OCC1N
| true
|
CC1CCC(C)(C)CC1C
|
O=S1(=O)C=CCCO1
| 163.198
| 36.6042
| -0.4225
| 4
| 1
| 19
| 69.39
|
CC(NS(=O)(=O)CN)C#C
|
C#CC(C)NS(=O)(=O)CN
| false
|
CCC(C)CC(C)(C)CC
| 162.214
| 39.4049
| -1.1563
| 3
| 2
| 20
| 72.19
|
|
CC(C)C1=C(CN)SC=C1
|
CC(C)c1ccsc1CN
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 155.266
| 46.2994
| 2.3302
| 2
| 1
| 23
| 26.02
|
CC1C=C(OS1(=O)=O)C=C
|
C=CC1=CC(C)S(=O)(=O)O1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CC=CO1
| 160.194
| 37.7468
| 0.8048
| 3
| 0
| 18
| 43.37
|
OS(=O)(=O)C12CC(C1)OC2
|
O=S(=O)(O)C12COC(C1)C2
| false
|
CC(C)(C)C12CCC(C1)C2
|
C1OC2CC1C2
| 164.182
| 33.2536
| -0.1944
| 3
| 1
| 18
| 63.6
|
CC1(C)OCS(=O)(=O)C1=C
|
C=C1C(C)(C)OCS1(=O)=O
| false
|
CC1C(C)(C)CCC1(C)C
|
C=C1COCS1(=O)=O
| 162.21
| 38.0908
| 0.6812
| 3
| 0
| 20
| 43.37
|
CC1=COC2=C(C1)SN=N2
|
CC1=COc2nnsc2C1
| false
|
CC1CCC2CCCC2C1
|
C1=COc2nnsc2C1
| 154.194
| 37.998
| 1.3768
| 4
| 0
| 16
| 35.01
|
CNCC1=C(C=O)N=NS1
|
CNCc1snnc1C=O
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 157.198
| 38.0602
| 0.07
| 5
| 1
| 17
| 54.88
|
O=C1OC2=C(CNCC2)S1
|
O=c1oc2c(s1)CNCC2
| false
|
CC1CC2CCCCC2C1
|
O=c1oc2c(s1)CNCC2
| 157.194
| 38.2657
| 0.347
| 4
| 1
| 17
| 42.24
|
CCC(=O)N(C)S(C)(=O)=O
|
CCC(=O)N(C)S(C)(=O)=O
| true
|
CCC(C)C(C)C(C)(C)C
| 165.214
| 37.9048
| -0.1856
| 3
| 0
| 21
| 54.45
|
|
CCC(C(C)N)S(O)(=O)=O
|
CCC(C(C)N)S(=O)(=O)O
| false
|
CCC(C(C)C)C(C)(C)C
| 167.23
| 39.277
| 0
| 3
| 2
| 23
| 80.39
|
|
CS(=O)(=O)NN1CCN=C1
|
CS(=O)(=O)NN1C=NCC1
| false
|
CC(C)(C)CC1CCCC1
|
C1=NCCN1
| 163.202
| 38.0445
| -1.2055
| 4
| 1
| 19
| 61.77
|
CC1=NC=CC(=O)S1(=O)=O
|
CC1=NC=CC(=O)S1(=O)=O
| true
|
CC1CCCC(C)C1(C)C
|
O=C1C=CN=CS1(=O)=O
| 159.166
| 36.1758
| -0.1265
| 4
| 0
| 15
| 63.57
|
NN1C=C(N)C2=CSC=C12
|
Nc1cn(N)c2cscc12
| false
|
CC1CC(C)C2CCCC12
|
c1cc2cscc2[nH]1
| 153.21
| 44.3778
| 0.9988
| 4
| 2
| 17
| 56.97
|
CC1=CC(Cl)=C(C#C)N1O
|
C#Cc1c(Cl)cc(C)n1O
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 155.584
| 39.2985
| 1.66852
| 2
| 1
| 16
| 25.16
|
CCC1(C)CS(=O)(=O)CN1
|
CCC1(C)CS(=O)(=O)CN1
| true
|
CCC1(C)CCC(C)(C)C1
|
O=S1(=O)CCNC1
| 163.242
| 40.4855
| 0.1306
| 3
| 1
| 23
| 46.17
|
NC(=N)CN1SC=CC1=O
|
N=C(N)Cn1sccc1=O
| false
|
CC(C)CC1CCCC1C
|
O=c1ccs[nH]1
| 157.198
| 40.4931
| -0.15423
| 4
| 2
| 17
| 71.87
|
CN1NCCN(C=O)C1=S
|
CN1NCCN(C=O)C1=S
| true
|
CCC1CCCC(C)C1C
|
S=C1NCCNN1
| 159.214
| 41.1337
| -0.8203
| 3
| 1
| 19
| 35.58
|
C=CCC=CC1=CC=NS1
|
C=CCC=Cc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 151.234
| 45.962
| 2.7324
| 2
| 0
| 19
| 12.89
|
NC1=C2C(O)CN2C(=N)S1
|
N=c1sc(N)c2n1CC2O
| false
|
CC1CC(C)C2C(C)CC12
|
N=c1scc2n1CC2
| 157.198
| 37.5359
| -0.34173
| 5
| 3
| 17
| 75.03
|
CN1NCC(C#N)S1(=O)=O
|
CN1NCC(C#N)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CCNN1
| 161.186
| 34.0865
| -1.34162
| 4
| 1
| 17
| 73.2
|
CON1SC(C)=CC1=NN
|
COn1sc(C)cc1=NN
| false
|
CCC1CC(C)CC1CC
|
N=c1ccs[nH]1
| 159.214
| 39.3004
| -0.30918
| 5
| 1
| 19
| 52.54
|
CCN1SC(C)=C(N)C1=O
|
CCn1sc(C)c(N)c1=O
| false
|
CCC1CC(C)C(C)C1C
|
O=c1ccs[nH]1
| 158.226
| 43.4024
| 0.82032
| 4
| 1
| 20
| 48.02
|
C=CC1CC(=C)CS1(=O)=O
|
C=CC1CC(=C)CS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
C=C1CCS(=O)(=O)C1
| 158.222
| 41.5288
| 0.9157
| 2
| 0
| 20
| 34.14
|
NC1=CN(C2CC2)C(=O)S1
|
Nc1cn(C2CC2)c(=O)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
O=c1sccn1C1CC1
| 156.21
| 41.2624
| 0.8269
| 4
| 1
| 18
| 48.02
|
CNS(=O)(=O)C1(O)CC1N
|
CNS(=O)(=O)C1(O)CC1N
| true
|
CCC(C)(C)C1(C)CC1C
|
C1CC1
| 166.202
| 35.5217
| -2.0448
| 4
| 3
| 20
| 92.42
|
O=C1NC=C(CC2CO2)S1
|
O=c1[nH]cc(CC2CO2)s1
| false
|
CC1CCC(CC2CC2)C1
|
O=c1[nH]cc(CC2CO2)s1
| 157.194
| 38.3837
| 0.3777
| 3
| 1
| 17
| 45.39
|
OS(=O)(=O)C1CCNN=C1
|
O=S(=O)(O)C1C=NNCC1
| false
|
CC(C)(C)C1CCCCC1
|
C1=NNCCC1
| 164.186
| 36.4483
| -0.7781
| 4
| 2
| 18
| 78.76
|
CC(C)=NN1C=CSC1=O
|
CC(C)=Nn1ccsc1=O
| false
|
CC(C)CC1CCCC1C
|
O=c1[nH]ccs1
| 156.21
| 42.76
| 1.1537
| 4
| 0
| 18
| 34.36
|
NC1=C(NC(=N)S1)[N+]([O-])=O
|
N=c1[nH]c([N+](=O)[O-])c(N)s1
| false
|
CC1CC(C)C(C(C)C)C1
|
N=c1[nH]ccs1
| 160.158
| 35.5912
| 0.04607
| 5
| 3
| 14
| 108.8
|
NC1=C(CCC=C)N=NS1
|
C=CCCc1nnsc1N
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 155.226
| 42.8394
| 1.2389
| 4
| 1
| 19
| 51.8
|
OS(=O)(=O)C1=NN=CCC1
|
O=S(=O)(O)C1=NN=CCC1
| false
|
CC(C)(C)C1CCCCC1
|
C1=NN=CCC1
| 162.17
| 36.7096
| 0.0523
| 4
| 1
| 16
| 79.09
|
CCC(NC)S(=O)(=O)CC
|
CCC(NC)S(=O)(=O)CC
| true
|
CCC(CC)C(C)(C)CC
| 165.258
| 42.5995
| 0.3766
| 3
| 1
| 25
| 46.17
|
|
C1NC2C1CC1=C2SN=N1
|
C1NC2c3snnc3CC12
| false
|
C1CC2CC3CCC3C2C1
|
C1NC2c3snnc3CC12
| 153.21
| 37.8467
| 0.3547
| 4
| 1
| 17
| 37.81
|
CN(C(N)=N)C1=CSC=C1
|
CN(C(=N)N)c1ccsc1
| false
|
CC(C)C(C)C1CCCC1
|
c1ccsc1
| 155.226
| 44.6361
| 1.07777
| 2
| 2
| 19
| 53.11
|
CCN1N=CC=C(Cl)C1=N
|
CCn1nccc(Cl)c1=N
| false
|
CCC1CCCC(C)C1C
|
N=c1cccn[nH]1
| 157.604
| 38.7657
| 1.03587
| 3
| 1
| 18
| 41.67
|
O=CCC1=CCNS1(=O)=O
|
O=CCC1=CCNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=CCN1
| 161.182
| 35.6865
| -0.6077
| 3
| 1
| 17
| 63.24
|
CCC1=CN(OC1)C(N)=S
|
CCC1=CN(C(N)=S)OC1
| false
|
CCC1CCC(C(C)C)C1
|
C1=CNOC1
| 158.226
| 42.9504
| 0.7711
| 2
| 1
| 20
| 38.49
|
CS(=O)(=O)C1=CC=NN=C1
|
CS(=O)(=O)c1ccnnc1
| false
|
CC(C)(C)C1CCCCC1
|
c1ccnnc1
| 158.182
| 35.1418
| -0.1199
| 4
| 0
| 16
| 59.92
|
COCC1=CC(Cl)=C(C)O1
|
COCc1cc(Cl)c(C)o1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccoc1
| 160.6
| 39.168
| 2.38782
| 2
| 0
| 19
| 22.37
|
C1CN1C1CC2=CSN=C12
|
c1snc2c1CC2N1CC1
| false
|
C1CC2CC(C3CC3)C2C1
|
c1snc2c1CC2N1CC1
| 152.222
| 40.132
| 1.0559
| 3
| 0
| 18
| 15.9
|
CCCOC1=C(C)N=CS1
|
CCCOc1scnc1C
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 157.238
| 42.637
| 2.24032
| 3
| 0
| 21
| 22.12
|
OC1=CC=C(NC2CC2)S1
|
Oc1ccc(NC2CC2)s1
| false
|
CC1CCC(CC2CC2)C1
|
c1csc(NC2CC2)c1
| 155.222
| 42.6285
| 2.028
| 3
| 2
| 19
| 32.26
|
CC1=CCON1S(C)(=O)=O
|
CC1=CCON1S(C)(=O)=O
| true
|
CC1CCCC1C(C)(C)C
|
C1=CNOC1
| 163.198
| 36.3918
| 0.097
| 3
| 0
| 19
| 46.61
|
CC1(C)NN=C(N)S1(=O)=O
|
CC1(C)NN=C(N)S1(=O)=O
| true
|
CC1CCC(C)(C)C1(C)C
|
O=S1(=O)C=NNC1
| 163.202
| 37.7569
| -1.0298
| 5
| 2
| 19
| 84.55
|
CON=CC1=C(C)SC=N1
|
CON=Cc1ncsc1C
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 156.21
| 41.454
| 1.43182
| 4
| 0
| 18
| 34.48
|
CC1=CC2=C(SC=N2)N=N1
|
Cc1cc2ncsc2nn1
| false
|
CC1CCC2CCCC2C1
|
c1cc2ncsc2nn1
| 151.194
| 39.947
| 1.39472
| 4
| 0
| 15
| 38.67
|
N#CC1=NN2SC=CC2=C1
|
N#Cc1cc2ccsn2n1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ccsn2n1
| 149.178
| 37.784
| 1.26748
| 4
| 0
| 13
| 41.09
|
ClC1=C(C=C)C=COC1=O
|
C=Cc1ccoc(=O)c1Cl
| false
|
CCC1CCCC(C)C1C
|
O=c1cccco1
| 156.568
| 40.079
| 1.9362
| 2
| 0
| 15
| 30.21
|
O=CC1CCC2=C1N=NS2
|
O=CC1CCc2snnc21
| false
|
CCC1CCC2CCCC12
|
C1Cc2nnsc2C1
| 154.194
| 37.035
| 0.7668
| 4
| 0
| 16
| 42.85
|
CCOC1=C(C)C(C)=CS1
|
CCOc1scc(C)c1C
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 156.25
| 44.962
| 2.76364
| 2
| 0
| 22
| 9.23
|
CNC(C)C1CNC(=S)N1
|
CNC(C)C1CNC(=S)N1
| true
|
CCC(C)C1CCC(C)C1
|
S=C1NCCN1
| 159.258
| 46.0461
| -0.5594
| 2
| 3
| 23
| 36.09
|
CC1C2CS(=O)(=O)C1C2O
|
CC1C2CS(=O)(=O)C1C2O
| true
|
CC1C2CC(C)(C)C1C2C
|
O=S1(=O)CC2CC1C2
| 162.21
| 36.2356
| -0.5898
| 3
| 1
| 20
| 54.37
|
OCS(=O)(=O)C1=CNC=C1
|
O=S(=O)(CO)c1cc[nH]c1
| false
|
CCC(C)(C)C1CCCC1
|
c1cc[nH]c1
| 161.182
| 35.0643
| -0.2618
| 3
| 2
| 17
| 70.16
|
CCC=CC1=NSN=C1N
|
CCC=Cc1nsnc1N
| false
|
CCCCC1CCCC1C
|
c1cnsn1
| 155.226
| 43.6464
| 1.5435
| 4
| 1
| 19
| 51.8
|
CCC#CC=CS(N)(=O)=O
|
CCC#CC=CS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 159.21
| 40.3142
| 0.202
| 2
| 1
| 19
| 60.16
|
|
O=C1C2OC2C2=C1SN=C2
|
O=C1c2sncc2C2OC12
| false
|
CC1C2CCCC2C2CC12
|
O=C1c2sncc2C2OC12
| 153.162
| 34.0585
| 0.7793
| 4
| 0
| 13
| 42.49
|
CC1=CC=C(S1)C(=O)NN
|
Cc1ccc(C(=O)NN)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 156.21
| 40.7096
| 0.66002
| 3
| 2
| 18
| 55.12
|
[O-][N+](=O)C1=C(C=CS1)C#C
|
C#Cc1ccsc1[N+](=O)[O-]
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 153.162
| 38.9084
| 1.6376
| 3
| 0
| 13
| 43.14
|
C1OC2CC3=C(SC=C3)C12
|
c1cc2c(s1)C1COC1C2
| false
|
C1CC2CC3CCC3C2C1
|
c1cc2c(s1)C1COC1C2
| 152.218
| 40.504
| 1.7866
| 2
| 0
| 18
| 9.23
|
CN(C)C1=C(CN)C=NS1
|
CN(C)c1sncc1CN
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 157.242
| 44.3324
| 0.6678
| 4
| 1
| 21
| 42.15
|
CC=C(CO)NS(C)(=O)=O
|
CC=C(CO)NS(C)(=O)=O
| true
|
CCC(CC)CC(C)(C)C
| 165.214
| 38.8223
| -0.5683
| 3
| 2
| 21
| 66.4
|
|
CC(CN)NC(=S)N(C)C
|
CC(CN)NC(=S)N(C)C
| true
|
CCC(C)CC(C)C(C)C
| 161.274
| 47.9371
| -0.2303
| 2
| 2
| 25
| 41.29
|
|
ClC1=CN2CCNCC2=C1
|
Clc1cc2n(c1)CCNC2
| false
|
CC1CC2CCCCC2C1
|
c1cc2n(c1)CCNC2
| 156.616
| 41.1487
| 1.2447
| 2
| 1
| 19
| 16.96
|
CS(=O)(=O)C(=C)C(O)C=C
|
C=CC(O)C(=C)S(C)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 162.21
| 40.1876
| 0.0916
| 3
| 1
| 20
| 54.37
|
|
CNC(=S)NN=CC#CC
|
CC#CC=NNC(=S)NC
| false
|
CCCCCCC(C)CC
| 155.226
| 46.7354
| 0.0894
| 2
| 2
| 19
| 36.42
|
|
C=CC1=CNSC1=NN=C
|
C=Cc1c[nH]sc1=NN=C
| false
|
CCCC1CCCC1CC
|
N=c1cc[nH]s1
| 153.21
| 43.8727
| 1.2355
| 3
| 1
| 17
| 40.51
|
N=C1SN2C(=O)CCC2=N1
|
N=c1nc2n(s1)C(=O)CC2
| false
|
CC1CC2CCC(C)C2C1
|
N=c1nc2n(s1)C(=O)CC2
| 155.182
| 34.9062
| 0.01047
| 5
| 1
| 15
| 58.74
|
CCC=CC1=CSN=C1C
|
CCC=Cc1csnc1C
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 153.25
| 46.176
| 2.87472
| 2
| 0
| 21
| 12.89
|
NC1=C(SN=C1)C(=C)CO
|
C=C(CO)c1sncc1N
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 156.21
| 42.6462
| 0.7308
| 4
| 2
| 18
| 59.14
|
CCC12CN1C(=S)N(O)C2
|
CCC12CN(O)C(=S)N1C2
| false
|
CCC12CC(C)C(C)C1C2
|
S=C1NCC2CN12
| 158.226
| 40.8185
| 0.4405
| 2
| 1
| 20
| 26.48
|
CC(O)C=CC1=CSN=C1
|
CC(O)C=Cc1cnsc1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 155.222
| 42.8288
| 1.5371
| 3
| 1
| 19
| 33.12
|
CCCON1C=CC(Cl)=C1
|
CCCOn1ccc(Cl)c1
| false
|
CCCCC1CCC(C)C1
|
c1cc[nH]c1
| 159.616
| 41.18
| 1.9801
| 2
| 0
| 20
| 14.16
|
COC1=C2C(O)CC2=NS1
|
COc1snc2c1C(O)C2
| false
|
CCC1CCC2CC(C)C12
|
c1snc2c1CC2
| 157.194
| 37.3298
| 0.7412
| 4
| 1
| 17
| 42.35
|
O=S1(=O)CCC2=C1CC=C2
|
O=S1(=O)CCC2=C1CC=C2
| true
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCC2=C1CC=C2
| 156.206
| 39.1868
| 1.0189
| 2
| 0
| 18
| 34.14
|
CC1=C(C#C)C(C=O)=NS1
|
C#Cc1c(C=O)nsc1C
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 151.19
| 40.1735
| 1.24532
| 3
| 0
| 15
| 29.96
|
OCC1=CCCS(=O)(=O)C1
|
O=S1(=O)CCC=C(CO)C1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CC=CCC1
| 162.21
| 38.4396
| -0.2764
| 3
| 1
| 20
| 54.37
|
C=C1C=COS(=O)(=O)C1=C
|
C=C1C=COS(=O)(=O)C1=C
| true
|
CC1CCCC(C)(C)C1C
|
C=C1C=COS(=O)(=O)C1=C
| 158.178
| 37.4248
| 0.93
| 3
| 0
| 16
| 43.37
|
N=C1NN=C(S1)C#CC#C
|
C#CC#Cc1n[nH]c(=N)s1
| false
|
CCCCC1CCC(C)C1
|
N=c1[nH]ncs1
| 149.178
| 38.0304
| -0.06463
| 3
| 2
| 13
| 52.53
|
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