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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NS(=O)(=O)C1COC1C#C
|
C#CC1OCC1S(N)(=O)=O
| false
|
CCC1CCC1C(C)(C)C
|
C1COC1
| 161.182
| 35.4682
| -1.3245
| 3
| 1
| 17
| 69.39
|
CC(CS(=O)(=O)C=C)C#C
|
C#CC(C)CS(=O)(=O)C=C
| false
|
CCC(C)CC(C)(C)CC
| 158.222
| 41.9808
| 0.814
| 2
| 0
| 20
| 34.14
|
|
CC(CON=C)S(N)(=O)=O
|
C=NOCC(C)S(N)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 166.202
| 38.0702
| -0.7044
| 4
| 1
| 20
| 81.75
|
|
CC1OS(=O)(=O)C2(O)CC12
|
CC1OS(=O)(=O)C2(O)CC12
| true
|
CC1CC(C)(C)C2(C)CC12
|
O=S1(=O)OCC2CC21
| 164.182
| 32.5236
| -0.5566
| 4
| 1
| 18
| 63.6
|
CCC1=CSC=C1C1CC1
|
CCc1cscc1C1CC1
| false
|
CCC1CCCC1C1CC1
|
c1cc(C2CC2)cs1
| 152.262
| 45.672
| 3.1879
| 1
| 0
| 22
| 0
|
CC1(NC(=S)NC1=N)C#N
|
CC1(C#N)NC(=S)NC1=N
| false
|
CCC1(C)CC(C)CC1C
|
N=C1CNC(=S)N1
| 154.198
| 40.6141
| -0.27635
| 3
| 3
| 16
| 71.7
|
CCC#CC#CS(N)(=O)=O
|
CCC#CC#CS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 157.194
| 38.9502
| -0.3508
| 2
| 1
| 17
| 60.16
|
|
CN1CCC2=C1C(C)=NS2
|
Cc1nsc2c1N(C)CC2
| false
|
CC1CCC2CCC(C)C12
|
c1nsc2c1NCC2
| 154.238
| 43.825
| 1.44382
| 3
| 0
| 20
| 16.13
|
NC1=CSC2=C1CCCC2
|
Nc1csc2c1CCCC2
| false
|
CC1CCC2CCCCC12
|
c1cc2c(s1)CCCC2
| 153.25
| 45.3734
| 2.2091
| 2
| 1
| 21
| 26.02
|
CCCC1=C(CC)C=NS1
|
CCCc1sncc1CC
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 155.266
| 45.487
| 2.658
| 2
| 0
| 23
| 12.89
|
COCC1=CC(=N)N(N)S1
|
COCc1cc(=N)n(N)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1ccs[nH]1
| 159.214
| 39.0271
| -0.11073
| 5
| 2
| 19
| 64.03
|
CCN1C(=O)SN=C1NC
|
CCn1c(NC)nsc1=O
| false
|
CCC1CCC(C)C1CC
|
O=c1[nH]cns1
| 159.214
| 41.5947
| 0.3664
| 5
| 1
| 19
| 46.92
|
NCC#CC1=CC(N)=CS1
|
NCC#Cc1cc(N)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 152.222
| 44.6638
| 0.6405
| 3
| 2
| 18
| 52.04
|
CC1=C2ON=C(C)C2=CS1
|
Cc1noc2c(C)scc12
| false
|
CC1CCC2C(C)CCC12
|
c1noc2cscc12
| 153.206
| 41.36
| 2.50614
| 3
| 0
| 17
| 26.03
|
CC#CC=CC1=NSN=N1
|
CC#CC=Cc1nnsn1
| false
|
CCCCCC1CCCC1
|
c1nnsn1
| 151.194
| 40.188
| 0.9696
| 4
| 0
| 15
| 38.67
|
O=S1(=O)COC2(CC2)OC1
|
O=S1(=O)COC2(CC2)OC1
| true
|
CC1(C)CCC2(CC1)CC2
|
O=S1(=O)COC2(CC2)OC1
| 164.182
| 32.7888
| -0.1469
| 4
| 0
| 18
| 52.6
|
CC1CN=C(N1)S(N)(=O)=O
|
CC1CN=C(S(N)(=O)=O)N1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1=NCCN1
| 163.202
| 38.0069
| -1.3774
| 4
| 2
| 19
| 84.55
|
CC1OS(=O)(=O)NN2CC12
|
CC1OS(=O)(=O)NN2CC12
| true
|
CC1CC(C)(C)CC2CC12
|
O=S1(=O)NN2CC2CO1
| 164.186
| 33.0965
| -1.1613
| 4
| 1
| 18
| 58.41
|
O=S1(=O)CC2CC2C11CO1
|
O=S1(=O)CC2CC2C12CO2
| false
|
CC1(C)CC2CC2C12CC2
|
O=S1(=O)CC2CC2C12CO2
| 160.194
| 34.0668
| -0.2226
| 3
| 0
| 18
| 46.67
|
CC1=NC(CO)=C(S1)C#N
|
Cc1nc(CO)c(C#N)s1
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 154.194
| 37.4888
| 0.8155
| 4
| 1
| 16
| 56.91
|
CCC(=O)C=CS(N)(=O)=O
|
CCC(=O)C=CS(N)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 163.198
| 37.5452
| -0.2323
| 3
| 1
| 19
| 77.23
|
|
O=S1(=O)NCC1CN1CC1
|
O=S1(=O)NCC1CN1CC1
| true
|
CC1(C)CCC1CC1CC1
|
O=S1(=O)NCC1CN1CC1
| 162.214
| 37.1505
| -1.3964
| 3
| 1
| 20
| 49.18
|
CC1C(=N)N=CNS1(=O)=O
|
CC1C(=N)N=CNS1(=O)=O
| true
|
CC1CCCC(C)(C)C1C
|
N=C1CS(=O)(=O)NC=N1
| 161.186
| 37.7362
| -0.68653
| 3
| 2
| 17
| 82.38
|
CON1CCC(N)S1(=O)=O
|
CON1CCC(N)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CCCN1
| 166.202
| 35.2272
| -1.1319
| 4
| 1
| 20
| 72.63
|
N#CC1=CC2=NN=CN2S1
|
N#Cc1cc2nncn2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2nncn2s1
| 150.166
| 35.579
| 0.66248
| 5
| 0
| 12
| 53.98
|
CC(N)=C(C=C)S(O)(=O)=O
|
C=CC(=C(C)N)S(=O)(=O)O
| false
|
CCC(C(C)C)C(C)(C)C
| 163.198
| 38.633
| 0.2504
| 3
| 2
| 19
| 80.39
|
|
CCOS(=O)(=O)N(C)C=C
|
C=CN(C)S(=O)(=O)OCC
| false
|
CCCC(C)(C)C(C)CC
| 165.214
| 38.5058
| 0.343
| 3
| 0
| 21
| 46.61
|
|
O1C=CC=C1C1=CSN=C1
|
c1coc(-c2cnsc2)c1
| false
|
C1CCC(C2CCCC2)C1
|
c1coc(-c2cnsc2)c1
| 151.19
| 39.816
| 2.4031
| 3
| 0
| 15
| 26.03
|
C#CC1=CC2=C(S1)C=CN2
|
C#Cc1cc2[nH]ccc2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2sccc2[nH]1
| 147.202
| 44.1107
| 2.2107
| 1
| 1
| 15
| 15.79
|
CCS(=O)(=O)CC(=O)C#C
|
C#CC(=O)CS(=O)(=O)CC
| false
|
CCC(C)CC(C)(C)CC
| 160.194
| 38.1678
| -0.3766
| 3
| 0
| 18
| 51.21
|
|
CC1NCC2=CSC(N)=C12
|
CC1NCc2csc(N)c21
| false
|
CC1CCC2CCC(C)C12
|
c1scc2c1CNC2
| 154.238
| 43.9861
| 1.4945
| 3
| 2
| 20
| 38.05
|
CC1OC1S(=O)(=O)C1CC1
|
CC1OC1S(=O)(=O)C1CC1
| true
|
CC1CC1C(C)(C)C1CC1
|
O=S(=O)(C1CC1)C1CO1
| 162.21
| 36.2768
| 0.3084
| 3
| 0
| 20
| 46.67
|
O=S(=O)(C#C)N1CC1C#N
|
C#CS(=O)(=O)N1CC1C#N
| false
|
CCC1CC1C(C)(C)CC
|
C1CN1
| 156.166
| 33.8598
| -0.88532
| 3
| 0
| 14
| 60.94
|
CCCOC1=C(C)SN=N1
|
CCCOc1nnsc1C
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 158.226
| 40.432
| 1.63532
| 4
| 0
| 20
| 35.01
|
CC=CN1C=CCS1(=O)=O
|
CC=CN1C=CCS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CC=CN1
| 159.21
| 39.5798
| 0.6791
| 2
| 0
| 19
| 37.38
|
NC1C=COS(=O)(=O)C1N
|
NC1C=COS(=O)(=O)C1N
| true
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)CCC=CO1
| 164.186
| 35.0956
| -1.5278
| 5
| 2
| 18
| 95.41
|
C=CNC(=S)N1CC=CC1
|
C=CNC(=S)N1CC=CC1
| true
|
CCCC(C)C1CCCC1
|
C1=CCNC1
| 154.238
| 46.6437
| 0.8762
| 1
| 1
| 20
| 15.27
|
CC1NNC(=S)NC1C=O
|
CC1NNC(=S)NC1C=O
| true
|
CCC1CC(C)CCC1C
|
S=C1NCCNN1
| 159.214
| 41.3191
| -1.0753
| 3
| 3
| 19
| 53.16
|
CN(C=O)C(=C)S(C)(=O)=O
|
C=C(N(C)C=O)S(C)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 163.198
| 37.8108
| -0.4096
| 3
| 0
| 19
| 54.45
|
|
CC1=C(CC#C)SNC1=O
|
C#CCc1s[nH]c(=O)c1C
| false
|
CCCC1CCC(C)C1C
|
O=c1ccs[nH]1
| 153.206
| 42.2137
| 0.92052
| 2
| 1
| 17
| 32.86
|
CC1(CC1)N(O)S(N)(=O)=O
|
CC1(N(O)S(N)(=O)=O)CC1
| false
|
CC(C(C)(C)C)C1(C)CC1
|
C1CC1
| 166.202
| 34.3717
| -0.5664
| 3
| 2
| 20
| 83.63
|
NC(=S)NC1=CCON=C1
|
NC(=S)NC1=CCON=C1
| true
|
CC(C)CC1CCCCC1
|
C1=CCON=C1
| 157.198
| 42.4481
| -0.2805
| 3
| 2
| 17
| 59.64
|
CC(C)CN=C1NSC=N1
|
CC(C)CN=c1ncs[nH]1
| false
|
CC(C)CCC1CCCC1
|
N=c1ncs[nH]1
| 157.242
| 41.7327
| 1.0279
| 3
| 1
| 21
| 41.04
|
CCC1=CN(SC1=O)N=C
|
C=Nn1cc(CC)c(=O)s1
| false
|
CCC1CC(C)C(CC)C1
|
O=c1cc[nH]s1
| 156.21
| 42.904
| 0.9359
| 4
| 0
| 18
| 34.36
|
OC(CC#N)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(O)CC#N
| false
|
CCCC(C)C(C)(C)CC
| 159.166
| 33.9896
| -0.77602
| 4
| 1
| 15
| 78.16
|
|
CCC1C=CN(C)S1(=O)=O
|
CCC1C=CN(C)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CC=CN1
| 161.226
| 39.9018
| 0.5539
| 2
| 0
| 21
| 37.38
|
NS(=O)(=O)C1C2CCNC12
|
NS(=O)(=O)C1C2CCNC21
| false
|
CC(C)(C)C1C2CCCC21
|
C1CC2CC2N1
| 162.214
| 36.7929
| -1.3648
| 3
| 2
| 20
| 72.19
|
CC1CCC(=C)NC(=S)N1
|
C=C1CCC(C)NC(=S)N1
| false
|
CC1CCC(C)CC(C)C1
|
C=C1CCCNC(=S)N1
| 156.254
| 46.7054
| 1.1465
| 1
| 2
| 22
| 24.06
|
CCCC1=NSC=C1OC
|
CCCc1nscc1OC
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.238
| 42.661
| 2.1042
| 3
| 0
| 21
| 22.12
|
CC(C)ON=CS(C)(=O)=O
|
CC(C)ON=CS(C)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 165.214
| 39.5568
| 0.3993
| 4
| 0
| 21
| 55.73
|
|
NCC1CC2=CSC(=O)N12
|
NCC1Cc2csc(=O)n21
| false
|
CCC1CC2CCC(C)C12
|
O=c1scc2n1CC2
| 156.21
| 40.3744
| -0.0343
| 4
| 1
| 18
| 48.02
|
CON=CN=C1SNC=C1
|
CON=CN=c1cc[nH]s1
| false
|
CCCCCC1CCCC1
|
N=c1cc[nH]s1
| 157.198
| 39.7337
| 0.5666
| 3
| 1
| 17
| 49.74
|
O=S1(=O)CC2CCC(C2)C1
|
O=S1(=O)CC2CCC(C2)C1
| true
|
CC1(C)CC2CCC(C2)C1
|
O=S1(=O)CC2CCC(C2)C1
| 160.238
| 39.4848
| 0.8311
| 2
| 0
| 22
| 34.14
|
CCN1CC2=C1C(=N)SN2
|
CCN1Cc2[nH]sc(=N)c21
| false
|
CCC1CC2CCC(C)C12
|
N=c1s[nH]c2c1NC2
| 155.226
| 41.2484
| 0.89557
| 3
| 2
| 19
| 42.88
|
CN(C)C1=C(C)SC=C1N
|
Cc1scc(N)c1N(C)C
| false
|
CC(C)C1C(C)CCC1C
|
c1ccsc1
| 156.254
| 47.7954
| 1.70472
| 3
| 1
| 22
| 29.26
|
CCC1=C(CC#C)SN=N1
|
C#CCc1snnc1CC
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 152.222
| 41.824
| 1.2762
| 3
| 0
| 18
| 25.78
|
NCC1=NC(N)=CC=C1Cl
|
NCc1nc(N)ccc1Cl
| false
|
CCC1CC(C)CCC1C
|
c1ccncc1
| 157.604
| 41.5508
| 0.7759
| 3
| 2
| 18
| 64.93
|
CN(C=O)C(=S)NC(C)=N
|
CC(=N)NC(=S)N(C)C=O
| false
|
CCC(C)C(C)CC(C)C
| 159.214
| 42.9614
| -0.05373
| 3
| 2
| 19
| 56.19
|
|
O=C1SNC(CC2CC2)=C1
|
O=c1cc(CC2CC2)[nH]s1
| false
|
CC1CCC(CC2CC2)C1
|
O=c1cc(CC2CC2)[nH]s1
| 155.222
| 41.3677
| 1.3889
| 2
| 1
| 19
| 32.86
|
CC1=C(NC=N)SC=C1O
|
Cc1c(O)csc1NC=N
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 156.21
| 43.1272
| 1.78109
| 3
| 3
| 18
| 56.11
|
N=CN1CC(C#N)S1(=O)=O
|
N#CC1CN(C=N)S1(=O)=O
| false
|
CCC1CC(CC)C1(C)C
|
O=S1(=O)CCN1
| 159.17
| 33.8105
| -0.86895
| 4
| 1
| 15
| 85.02
|
CC1CN(C)C(=S)N(C)O1
|
CC1CN(C)C(=S)N(C)O1
| true
|
CC1CC(C)C(C)C(C)C1
|
S=C1NCCON1
| 160.242
| 43.538
| 0.4686
| 2
| 0
| 22
| 15.71
|
N1C=CC=C1C1=NN=CS1
|
c1c[nH]c(-c2nncs2)c1
| false
|
C1CCC(C2CCCC2)C1
|
c1c[nH]c(-c2nncs2)c1
| 151.194
| 39.6957
| 1.5332
| 3
| 1
| 15
| 41.57
|
ONC(=S)N1C=CC2CN12
|
ONC(=S)N1C=CC2CN21
| false
|
CCC(C)C1CCC2CC21
|
C1=CC2CN2N1
| 157.198
| 38.9932
| -0.3214
| 3
| 2
| 17
| 38.51
|
NN=C1NC2=C(COC2)S1
|
NN=c1[nH]c2c(s1)COC2
| false
|
CCC1CC2CCCC2C1
|
N=c1[nH]c2c(s1)COC2
| 157.198
| 36.9131
| -0.1192
| 4
| 2
| 17
| 63.4
|
CCNN1SC=C(C)C1=O
|
CCNn1scc(C)c1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1ccs[nH]1
| 158.226
| 43.2177
| 0.78162
| 4
| 1
| 20
| 34.03
|
CC1=NS(=O)(=O)NC(=C)O1
|
C=C1NS(=O)(=O)N=C(C)O1
| false
|
CC1CC(C)CC(C)(C)C1
|
C=C1NS(=O)(=O)N=CO1
| 162.17
| 35.3895
| -0.2594
| 3
| 1
| 16
| 67.76
|
CC1=C(Cl)C(=N)C(=O)NN1
|
Cc1[nH][nH]c(=O)c(=N)c1Cl
| false
|
CC1CCC(C)C(C)C1C
|
N=c1cc[nH][nH]c1=O
| 159.576
| 37.0151
| 0.14429
| 2
| 3
| 16
| 72.5
|
CCCC1=C(N)NC(=O)S1
|
CCCc1sc(=O)[nH]c1N
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 158.226
| 43.3471
| 0.9711
| 3
| 2
| 20
| 58.88
|
CC1CC2CC2S(=O)(=O)O1
|
CC1CC2CC2S(=O)(=O)O1
| true
|
CC1CC2CC2C(C)(C)C1
|
O=S1(=O)OCCC2CC21
| 162.21
| 35.9788
| 0.5135
| 3
| 0
| 20
| 43.37
|
NC(=O)C#CC1=CSN=C1
|
NC(=O)C#Cc1cnsc1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 152.178
| 38.1864
| -0.0201
| 3
| 1
| 14
| 55.98
|
CN=CNC=CS(N)(=O)=O
|
CN=CNC=CS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 163.202
| 39.7989
| -1.0062
| 3
| 2
| 19
| 84.55
|
|
NCCC1=C(CO)C=CS1
|
NCCc1sccc1CO
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 157.238
| 43.0002
| 0.7416
| 3
| 2
| 21
| 46.25
|
O=CNC1=CSC(=C1)C#C
|
C#Cc1cc(NC=O)cs1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 151.19
| 41.9407
| 1.2977
| 2
| 1
| 15
| 29.1
|
OC1=C(Cl)C=CN=NC1=N
|
N=c1nnccc(Cl)c1O
| false
|
CC1CCCCC(C)C1C
|
N=c1ccccnn1
| 157.56
| 34.5615
| 0.31507
| 4
| 2
| 14
| 69.86
|
CC(C#N)C1=CSC(=N)N1
|
CC(C#N)c1csc(=N)[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1[nH]ccs1
| 153.21
| 38.5524
| 1.18275
| 3
| 2
| 17
| 63.43
|
COC1CN=CNS1(=O)=O
|
COC1CN=CNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CCN=CN1
| 164.186
| 36.2115
| -1.0798
| 4
| 1
| 18
| 67.76
|
CC1CNC1C1=CC=NS1
|
CC1CNC1c1ccns1
| false
|
CC1CCC1C1CCCC1
|
c1cc(C2CCN2)sn1
| 154.238
| 42.0217
| 1.4235
| 3
| 1
| 20
| 24.92
|
CC1=NC(=CS1)N(N)C=O
|
Cc1nc(N(N)C=O)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 157.198
| 39.5814
| 0.28802
| 4
| 1
| 17
| 59.22
|
COC1(CNC1)S(C)(=O)=O
|
COC1(S(C)(=O)=O)CNC1
| false
|
CCC1(C(C)(C)C)CCC1
|
C1CNC1
| 165.214
| 37.4535
| -1.0231
| 4
| 1
| 21
| 55.4
|
S=C1NCCOCCNN1
|
S=C1NCCOCCNN1
| true
|
CC1CCCCCCCC1
|
S=C1NCCOCCNN1
| 161.23
| 42.5581
| -1.0147
| 3
| 3
| 21
| 45.32
|
NC1=C(O)SC(CC=C)=C1
|
C=CCc1cc(N)c(O)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 155.222
| 44.2972
| 1.7644
| 3
| 2
| 19
| 46.25
|
CCC(=C)CC1=NSN=N1
|
C=C(CC)Cc1nnsn1
| false
|
CCC(C)CC1CCCC1
|
c1nnsn1
| 155.226
| 40.839
| 1.4418
| 4
| 0
| 19
| 38.67
|
COC1=C(SC=C1O)C=C
|
C=Cc1scc(O)c1OC
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 156.206
| 42.6268
| 2.1053
| 3
| 1
| 18
| 29.46
|
CC(CC1=CSN=C1)C#C
|
C#CC(C)Cc1cnsc1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 151.234
| 43.815
| 1.9549
| 2
| 0
| 19
| 12.89
|
OCC12CN1C(=S)NCC2
|
OCC12CCNC(=S)N1C2
| false
|
CCC12CCCC(C)C1C2
|
S=C1NCCC2CN12
| 158.226
| 41.7405
| -0.6887
| 2
| 2
| 20
| 35.27
|
NC(=S)NC1C=COC1=C
|
C=C1OC=CC1NC(N)=S
| false
|
CC(C)CC1CCCC1C
|
C=C1CC=CO1
| 156.21
| 43.0741
| 0.2458
| 2
| 2
| 18
| 47.28
|
CCC1=C(Cl)C(C=C)=NO1
|
C=Cc1noc(CC)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1cnoc1
| 157.6
| 40.982
| 2.5334
| 2
| 0
| 18
| 26.03
|
CCC1CC2=NC(=N)SN12
|
CCC1Cc2nc(=N)sn21
| false
|
CCC1CC2CC(C)CC12
|
N=c1nc2n(s1)CC2
| 155.226
| 38.9907
| 0.93127
| 4
| 1
| 19
| 41.67
|
OC1CC1S(=O)(=O)OC=C
|
C=COS(=O)(=O)C1CC1O
| false
|
CCCC(C)(C)C1CC1C
|
C1CC1
| 164.182
| 34.6136
| -0.3905
| 4
| 1
| 18
| 63.6
|
CC1=C(CCC#N)C=CS1
|
Cc1sccc1CCC#N
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 151.234
| 42.99
| 2.5127
| 2
| 0
| 19
| 23.79
|
CC1(C)OS(=O)(=O)CC1=C
|
C=C1CS(=O)(=O)OC1(C)C
| false
|
CC1CC(C)(C)CC1(C)C
|
C=C1COS(=O)(=O)C1
| 162.21
| 38.0908
| 0.6812
| 3
| 0
| 20
| 43.37
|
COCC1=C(SC=N1)C=C
|
C=Cc1scnc1COC
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 155.222
| 42.918
| 1.9325
| 3
| 0
| 19
| 22.12
|
CON1C=CC2=C1SN=N2
|
COn1ccc2nnsc21
| false
|
CCC1CCC2CCCC12
|
c1cc2nnsc2[nH]1
| 155.182
| 37.909
| 0.5512
| 5
| 0
| 15
| 39.94
|
CC#CCN1C=NSC1=N
|
CC#CCn1cnsc1=N
| false
|
CCCCC1CCCC1C
|
N=c1[nH]cns1
| 153.21
| 39.4087
| 0.44737
| 4
| 1
| 17
| 41.67
|
CC(=C)N1SC(=O)C(C)=N1
|
C=C(C)n1nc(C)c(=O)s1
| false
|
CC(C)C1CC(C)C(C)C1
|
O=c1cn[nH]s1
| 156.21
| 42.115
| 1.10382
| 4
| 0
| 18
| 34.89
|
CCC1=CCCS(=O)(=O)N1
|
CCC1=CCCS(=O)(=O)N1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCC=CN1
| 161.226
| 39.9135
| 0.6034
| 2
| 1
| 21
| 46.17
|
CN=C1SNC=C1N(C)C
|
CN=c1s[nH]cc1N(C)C
| false
|
CCC1CCCC1C(C)C
|
N=c1cc[nH]s1
| 157.242
| 44.4837
| 0.6727
| 3
| 1
| 21
| 31.39
|
C1NC2CC1C1=C2C=CS1
|
c1cc2c(s1)C1CNC2C1
| false
|
C1CC2C3CCC(C3)C2C1
|
c1cc2c(s1)C1CNC2C1
| 151.234
| 42.4207
| 1.8797
| 2
| 1
| 19
| 12.03
|
OC1CCC2=CSC(O)=C12
|
Oc1scc2c1C(O)CC2
| false
|
CC1CCC2CCC(C)C12
|
c1scc2c1CCC2
| 156.206
| 39.2646
| 1.4333
| 3
| 2
| 18
| 40.46
|
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