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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1C=C(Cl)C(NC)=C1
|
CCn1cc(Cl)c(NC)c1
| false
|
CCC1CC(C)C(CC)C1
|
c1cc[nH]c1
| 158.632
| 44.6627
| 2.2031
| 2
| 1
| 21
| 16.96
|
NN=CC1C=COS1(=O)=O
|
NN=CC1C=COS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CC=CO1
| 162.17
| 35.6122
| -0.8268
| 5
| 1
| 16
| 81.75
|
CC1=CC2=C(C1)C(O)=CS2
|
CC1=Cc2scc(O)c2C1
| false
|
CC1CC2CCC(C)C2C1
|
C1=Cc2sccc2C1
| 152.218
| 43.3388
| 2.4131
| 2
| 1
| 18
| 20.23
|
COC1C2CS(=O)(=O)NC12
|
COC1C2CS(=O)(=O)NC21
| false
|
CCC1C2CC(C)(C)CC12
|
O=S1(=O)CC2CC2N1
| 163.198
| 34.9975
| -1.0672
| 3
| 1
| 19
| 55.4
|
C=C1CN=C2SNC=C2O1
|
C=C1CN=C2SNC=C2O1
| true
|
CC1CCC2CCCC2C1
|
C=C1CN=C2SNC=C2O1
| 154.194
| 41.3367
| 1.0216
| 4
| 1
| 16
| 33.62
|
CC(C)C1=CC(NN)=NS1
|
CC(C)c1cc(NN)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 157.242
| 44.0131
| 1.5521
| 4
| 2
| 21
| 50.94
|
CN1C=CC2=C1SC(O)=C2
|
Cn1ccc2cc(O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsc2[nH]1
| 153.206
| 42.4608
| 1.9454
| 3
| 1
| 17
| 25.16
|
CC1=CC(CCC=O)=NS1
|
Cc1cc(CCC=O)ns1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 155.222
| 41.236
| 1.58302
| 3
| 0
| 19
| 29.96
|
CNC(C=O)C1=CSN=C1
|
CNC(C=O)c1cnsc1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 156.21
| 39.9787
| 0.6025
| 4
| 1
| 18
| 41.99
|
C=C1COCC2=C1SN=C2
|
C=C1COCc2cnsc21
| false
|
CC1CCCC2CCCC12
|
C=C1COCc2cnsc21
| 153.206
| 40.804
| 1.6865
| 3
| 0
| 17
| 22.12
|
CCC1NC2=C1NSC2=N
|
CCC1Nc2c1[nH]sc2=N
| false
|
CCC1CC2C(C)CCC12
|
N=c1s[nH]c2c1NC2
| 155.226
| 41.1791
| 1.43227
| 3
| 3
| 19
| 51.67
|
CC1=C(SC=N1)C#CC=O
|
Cc1ncsc1C#CC=O
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 151.19
| 39.793
| 1.00192
| 3
| 0
| 15
| 29.96
|
CNC(=S)NC(=O)C1CC1
|
CNC(=S)NC(=O)C1CC1
| true
|
CCC(C)CC(C)C1CC1
|
C1CC1
| 158.226
| 42.5244
| 0.0169
| 2
| 2
| 20
| 41.13
|
CNC(=S)N(C)N=CC#N
|
CNC(=S)N(C)N=CC#N
| true
|
CCCCC(C)C(C)CC
| 156.214
| 43.5257
| -0.06812
| 3
| 1
| 18
| 51.42
|
|
CNC(=S)N1CC2CC2N1
|
CNC(=S)N1CC2CC2N1
| true
|
CCC(C)C1CC2CC2C1
|
C1NNC2CC12
| 157.242
| 43.3944
| -0.3006
| 2
| 2
| 21
| 27.3
|
CC1=NC(=CS1)C(=N)NO
|
Cc1nc(C(=N)NO)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 157.198
| 38.6019
| 0.75569
| 4
| 3
| 17
| 69
|
CC1=C(CC#N)C(N)=NS1
|
Cc1snc(N)c1CC#N
| false
|
CCCC1C(C)CCC1C
|
c1cnsc1
| 153.21
| 40.5804
| 1.0998
| 4
| 1
| 17
| 62.7
|
CON1C(=C)CN(N)C1=S
|
C=C1CN(N)C(=S)N1OC
| false
|
CCC1C(C)CC(C)C1C
|
C=C1CNC(=S)N1
| 159.214
| 41.4794
| -0.1623
| 3
| 1
| 19
| 41.73
|
CC1NCC2C1NS2(=O)=O
|
CC1NCC2C1NS2(=O)=O
| true
|
CC1CCC2C1CC2(C)C
|
O=S1(=O)NC2CNCC21
| 162.214
| 37.0962
| -1.3517
| 3
| 2
| 20
| 58.2
|
OC1CCC1CS(O)(=O)=O
|
O=S(=O)(O)CC1CCC1O
| false
|
CC1CCC1CC(C)(C)C
|
C1CCC1
| 166.198
| 35.1464
| -0.3549
| 3
| 2
| 20
| 74.6
|
CCOC=CC1=NSN=C1
|
CCOC=Cc1cnsn1
| false
|
CCCCCC1CCCC1
|
c1cnsn1
| 156.21
| 40.569
| 1.5453
| 4
| 0
| 18
| 35.01
|
CC(O)=C1OC=CS1(=O)=O
|
CC(O)=C1OC=CS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
C=C1OC=CS1(=O)=O
| 162.166
| 34.4736
| 0.6496
| 4
| 1
| 16
| 63.6
|
NC1=NCCC1S(N)(=O)=O
|
NC1=NCCC1S(N)(=O)=O
| true
|
CC1CCCC1C(C)(C)C
|
C1=NCCC1
| 163.202
| 38.0016
| -1.5956
| 4
| 2
| 19
| 98.54
|
NN=COCC1=CN=CS1
|
NN=COCc1cncs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 157.198
| 39.5824
| 0.5617
| 5
| 1
| 17
| 60.5
|
CCC1(N)CC2=CSN=C12
|
CCC1(N)Cc2csnc21
| false
|
CCC1(C)CC2CCCC21
|
c1snc2c1CC2
| 154.238
| 41.9744
| 1.2632
| 3
| 1
| 20
| 38.91
|
CCC1=C(N=C(C)S1)C#N
|
CCc1sc(C)nc1C#N
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 152.222
| 40.944
| 1.8856
| 3
| 0
| 18
| 36.68
|
NC1CC1C1=CC(O)=CS1
|
NC1CC1c1cc(O)cs1
| false
|
CC1CCC(C2CC2C)C1
|
c1csc(C2CC2)c1
| 155.222
| 41.3172
| 1.2683
| 3
| 2
| 19
| 46.25
|
CNC1=CC(NC)=C(N)S1
|
CNc1cc(NC)c(N)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 157.242
| 47.8248
| 1.4137
| 4
| 3
| 21
| 50.08
|
CN1C(N)=CC=C(Cl)C1=N
|
Cn1c(N)ccc(Cl)c1=N
| false
|
CC1CCC(C)C(C)C1C
|
N=c1cccc[nH]1
| 157.604
| 40.6901
| 0.74017
| 3
| 2
| 18
| 54.8
|
CNC(C)CCNC(N)=S
|
CNC(C)CCNC(N)=S
| true
|
CCC(C)CCCC(C)C
| 161.274
| 47.9268
| -0.1824
| 2
| 3
| 25
| 50.08
|
|
CON1SC(=NC1=N)C#C
|
C#Cc1nc(=N)n(OC)s1
| false
|
CCC1CC(C)C(CC)C1
|
N=c1ncs[nH]1
| 155.182
| 36.3977
| -0.53623
| 5
| 1
| 15
| 50.9
|
CC1NC2=C(C=CS2)C1=C
|
C=C1c2ccsc2NC1C
| false
|
CC1CC2CCCC2C1C
|
C=C1CNc2sccc21
| 151.234
| 46.4377
| 2.5753
| 2
| 1
| 19
| 12.03
|
O=CC1CCC2=CSC=C12
|
O=CC1CCc2cscc21
| false
|
CCC1CCC2CCCC12
|
c1scc2c1CCC2
| 152.218
| 41.445
| 1.9768
| 2
| 0
| 18
| 17.07
|
NS(=O)(=O)C(=O)C=CC#C
|
C#CC=CC(=O)S(N)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 159.166
| 36.0872
| -1.0091
| 3
| 1
| 15
| 77.23
|
|
CNN1C(N)=CC(Cl)=C1C
|
CNn1c(N)cc(Cl)c1C
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 159.62
| 43.8761
| 1.20542
| 3
| 2
| 20
| 42.98
|
CC=CCN(C)S(C)(=O)=O
|
CC=CCN(C)S(C)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 163.242
| 42.2878
| 0.4539
| 2
| 0
| 23
| 37.38
|
|
C#CC1=NC2=C(ON=N2)S1
|
C#Cc1nc2nnoc2s1
| false
|
CCC1CC2CCCC2C1
|
c1nc2nnoc2s1
| 151.15
| 35.411
| 0.6606
| 5
| 0
| 11
| 51.81
|
CCC1=C(O)SC(C)=C1Cl
|
CCc1c(O)sc(C)c1Cl
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 176.668
| 45.1088
| 2.97792
| 2
| 1
| 19
| 20.23
|
CC1(OS(=O)(=O)C1N)C=C
|
C=CC1(C)OS(=O)(=O)C1N
| false
|
CCC1(C)CC(C)(C)C1C
|
O=S1(=O)CCO1
| 163.198
| 36.5822
| -0.4241
| 4
| 1
| 19
| 69.39
|
COC1=COC(C=C)=C1Cl
|
C=Cc1occ(OC)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1ccoc1
| 158.584
| 40.361
| 2.5846
| 2
| 0
| 17
| 22.37
|
CN1SC=C(C2CN2)C1=N
|
Cn1scc(C2CN2)c1=N
| false
|
CC1CCC(C2CC2)C1C
|
N=c1[nH]scc1C1CN1
| 155.226
| 39.8884
| 0.21037
| 4
| 2
| 19
| 50.72
|
CC(C)C(C)(N)S(O)(=O)=O
|
CC(C)C(C)(N)S(=O)(=O)O
| false
|
CC(C)C(C)(C)C(C)(C)C
| 167.23
| 38.979
| 0.2051
| 3
| 2
| 23
| 80.39
|
|
CCNC1=C(SC=N1)C=O
|
CCNc1ncsc1C=O
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 156.21
| 41.6652
| 1.3874
| 4
| 1
| 18
| 41.99
|
OC1=C(NCC#N)C=CS1
|
N#CCNc1ccsc1O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 154.194
| 40.0865
| 1.38918
| 4
| 2
| 16
| 56.05
|
CC(C=C)C1=CC(Cl)=CO1
|
C=CC(C)c1cc(Cl)co1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccoc1
| 156.612
| 42.33
| 3.2225
| 1
| 0
| 19
| 13.14
|
C1ON=C2C=NSN2C=C1
|
C1=CN2SN=CC2=NOC1
| false
|
C1CCC2CCCC2CC1
|
C1=CN2SN=CC2=NOC1
| 155.182
| 40.449
| 0.7934
| 5
| 0
| 15
| 37.19
|
CC(=O)C(=O)C1=CC=NS1
|
CC(=O)C(=O)c1ccns1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 155.178
| 37.1255
| 0.9148
| 4
| 0
| 15
| 47.03
|
NC12CC1NC(=S)NC2=O
|
NC12CC1NC(=S)NC2=O
| true
|
CC1CC(C)C2(C)CC2C1
|
O=C1NC(=S)NC2CC12
| 157.198
| 39.1998
| -1.5395
| 3
| 3
| 17
| 67.15
|
CC1=C(Cl)C2=NC=NN2O1
|
Cc1on2ncnc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1nc2ccon2n1
| 157.56
| 35
| 1.28412
| 4
| 0
| 14
| 43.33
|
ClC1=CC=NC=C1CC=C
|
C=CCc1cnccc1Cl
| false
|
CCCC1CCCCC1C
|
c1ccncc1
| 153.612
| 43.148
| 2.4635
| 1
| 0
| 18
| 12.89
|
CC1=CC2=NSN=C2CO1
|
CC1=Cc2nsnc2CO1
| false
|
CC1CCC2CCCC2C1
|
C1=Cc2nsnc2CO1
| 154.194
| 38.349
| 1.4291
| 4
| 0
| 16
| 35.01
|
C=CN1SN=C2CON=C12
|
C=CN1SN=C2CON=C21
| false
|
CCC1CCC2CCCC12
|
C1ON=C2NSN=C12
| 155.182
| 40.449
| 0.7934
| 5
| 0
| 15
| 37.19
|
CC=CCN1N=CSC1=N
|
CC=CCn1ncsc1=N
| false
|
CCCCC1CCCC1C
|
N=c1[nH]ncs1
| 155.226
| 40.7727
| 1.00017
| 4
| 1
| 19
| 41.67
|
CC1CC2CN2C(=S)N1C
|
CC1CC2CN2C(=S)N1C
| true
|
CC1CC2CC2C(C)C1C
|
S=C1NCCC2CN12
| 156.254
| 44.934
| 0.6795
| 1
| 0
| 22
| 6.25
|
CN1C(=C)C=CNS1(=O)=O
|
C=C1C=CNS(=O)(=O)N1C
| false
|
CC1CCCC(C)(C)C1C
|
C=C1C=CNS(=O)(=O)N1
| 160.198
| 38.0985
| -0.2064
| 2
| 1
| 18
| 49.41
|
O=CC1=CCNS(=O)(=O)N1
|
O=CC1=CCNS(=O)(=O)N1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)NC=CCN1
| 162.17
| 34.2052
| -1.4932
| 3
| 2
| 16
| 75.27
|
CC=COCCS(C)(=O)=O
|
CC=COCCS(C)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 164.226
| 40.4768
| 0.5812
| 3
| 0
| 22
| 43.37
|
|
CN=C1NSC(=N1)C(C)=O
|
CN=c1nc(C(C)=O)s[nH]1
| false
|
CCC1CCC(C(C)C)C1
|
N=c1ncs[nH]1
| 157.198
| 37.9562
| 0.2043
| 4
| 1
| 17
| 58.11
|
CC(=N)NC1=C(N)SC=C1
|
CC(=N)Nc1ccsc1N
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 155.226
| 45.7548
| 1.73937
| 3
| 3
| 19
| 61.9
|
CN1C(=S)N2CC2(C)C1=N
|
CN1C(=N)C2(C)CN2C1=S
| false
|
CC1C(C)C2CC2(C)C1C
|
N=C1NC(=S)N2CC12
| 155.226
| 43.1987
| 0.26827
| 2
| 1
| 19
| 30.1
|
CC(=C)C1=C(N)C(N)=NS1
|
C=C(C)c1snc(N)c1N
| false
|
CC(C)C1CCC(C)C1C
|
c1cnsc1
| 155.226
| 45.6468
| 1.3406
| 4
| 2
| 19
| 64.93
|
O=C1SN2C=CC=CC2=N1
|
O=c1nc2ccccn2s1
| false
|
CC1CC2CCCCC2C1
|
O=c1nc2ccccn2s1
| 152.178
| 39.339
| 0.756
| 4
| 0
| 14
| 34.37
|
CCCN1SC(C)=CC1=O
|
CCCn1sc(C)cc1=O
| false
|
CCCC1CC(C)CC1C
|
O=c1ccs[nH]1
| 157.238
| 43.607
| 1.62822
| 3
| 0
| 21
| 22
|
C=C1C=C(NS1(=O)=O)C#C
|
C#CC1=CC(=C)S(=O)(=O)N1
| false
|
CCC1CC(C)C(C)(C)C1
|
C=C1C=CNS1(=O)=O
| 155.178
| 38.1115
| -0.0498
| 2
| 1
| 15
| 46.17
|
O=C1SN(C=CC#N)C=C1
|
N#CC=Cn1ccc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 152.178
| 39.522
| 0.90408
| 4
| 0
| 14
| 45.79
|
C(N=C1NC=CS1)C1CC1
|
c1csc(=NCC2CC2)[nH]1
| false
|
C1CCC(CCC2CC2)C1
|
c1csc(=NCC2CC2)[nH]1
| 154.238
| 41.8237
| 1.3869
| 2
| 1
| 20
| 28.15
|
O=S1(=O)NCC2CC(C2)O1
|
O=S1(=O)NCC2CC(C2)O1
| true
|
CC1(C)CCC2CC(C2)C1
|
O=S1(=O)NCC2CC(C2)O1
| 163.198
| 34.5195
| -0.3704
| 3
| 1
| 19
| 55.4
|
O=C1CC(=O)C2=C1SN=C2
|
O=C1CC(=O)c2sncc21
| false
|
CC1CC(C)C2CCCC12
|
O=C1CC(=O)c2sncc21
| 153.162
| 35.392
| 0.9122
| 4
| 0
| 13
| 47.03
|
NCC1=CC(N)=C(CO)S1
|
NCc1cc(N)c(CO)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 158.226
| 42.5456
| 0.2813
| 4
| 3
| 20
| 72.27
|
ClC1=CN=C2OCC2=C1Cl
|
Clc1cnc2c(c1Cl)CO2
| false
|
CC1CCC2CCC2C1C
|
c1cnc2c(c1)CO2
| 176.002
| 38.589
| 2.2808
| 2
| 0
| 13
| 22.12
|
CC(N)C1=CSC(N)=C1N
|
CC(N)c1csc(N)c1N
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 157.242
| 45.7462
| 0.9322
| 4
| 3
| 21
| 78.06
|
CC1=CNNC(=S)NC1=O
|
CC1=CNNC(=S)NC1=O
| true
|
CC1CCCC(C)C(C)C1
|
O=C1C=CNNC(=S)N1
| 157.198
| 40.7691
| -0.6009
| 3
| 3
| 17
| 53.16
|
CC=C(C)C1=CSC(O)=C1
|
CC=C(C)c1csc(O)c1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 154.234
| 45.3088
| 2.8769
| 2
| 1
| 20
| 20.23
|
CC1(C)CCC(=O)S1(=O)=O
|
CC1(C)CCC(=O)S1(=O)=O
| true
|
CC1CCC(C)(C)C1(C)C
|
O=C1CCCS1(=O)=O
| 162.21
| 37.2398
| 0.5002
| 3
| 0
| 20
| 51.21
|
CS(=O)(=O)C1(CC1)OC=O
|
CS(=O)(=O)C1(OC=O)CC1
| false
|
CCCC1(C(C)(C)C)CC1
|
C1CC1
| 164.182
| 33.9578
| -0.3059
| 4
| 0
| 18
| 60.44
|
CC1C(O)S(=O)(=O)C1(C)O
|
CC1C(O)S(=O)(=O)C1(C)O
| true
|
CC1C(C)C(C)(C)C1(C)C
|
O=S1(=O)CCC1
| 166.198
| 34.7144
| -0.9222
| 4
| 2
| 20
| 74.6
|
CC=CN(N=C)C(=S)NO
|
C=NN(C=CC)C(=S)NO
| false
|
CCCC(CC)C(C)CC
| 159.214
| 43.7222
| 0.7013
| 3
| 2
| 19
| 47.86
|
|
CC1=NSC2=C1C(N)CC2
|
Cc1nsc2c1C(N)CC2
| false
|
CC1CCC2CCC(C)C12
|
c1nsc2c1CCC2
| 154.238
| 42.1004
| 1.39752
| 3
| 1
| 20
| 38.91
|
CN1C2CCC1(C)S2(=O)=O
|
CN1C2CCC1(C)S2(=O)=O
| true
|
CC1C2CCC1(C)C2(C)C
|
O=S1(=O)C2CCC1N2
| 161.226
| 38.1098
| 0.1827
| 3
| 0
| 21
| 37.38
|
CCC(O)C1=NC=C(N)S1
|
CCC(O)c1ncc(N)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 158.226
| 41.7772
| 1.1687
| 4
| 2
| 20
| 59.14
|
OC1=C(SC=C1)C=CC=C
|
C=CC=Cc1sccc1O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 152.218
| 45.2148
| 2.6529
| 2
| 1
| 18
| 20.23
|
CCC(=N)N(O)S(C)(=O)=O
|
CCC(=N)N(O)S(C)(=O)=O
| true
|
CCC(C)C(C)C(C)(C)C
| 166.202
| 36.487
| 0.02447
| 4
| 2
| 20
| 81.46
|
|
NCC(=C)N1SC=CC1=O
|
C=C(CN)n1sccc1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1ccs[nH]1
| 156.21
| 42.9634
| 0.3392
| 4
| 1
| 18
| 48.02
|
COCC1=C(Cl)C(N)=CS1
|
COCc1scc(N)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 177.656
| 44.4544
| 2.1301
| 3
| 1
| 18
| 35.25
|
CN1SC(=O)C(C#C)=C1O
|
C#Cc1c(O)n(C)sc1=O
| false
|
CCC1C(C)CC(C)C1C
|
O=c1cc[nH]s1
| 155.178
| 39.1598
| 0.1337
| 4
| 1
| 15
| 42.23
|
CCCC1=CC(=N)N(N)S1
|
CCCc1cc(=N)n(N)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1ccs[nH]1
| 157.242
| 42.3091
| 0.69537
| 4
| 2
| 21
| 54.8
|
OC1=C2C(NC2=CS1)C=C
|
C=CC1Nc2csc(O)c21
| false
|
CCC1CC2CCC(C)C12
|
c1scc2c1CN2
| 153.206
| 42.5445
| 2.1063
| 3
| 2
| 17
| 32.26
|
O=CC1=NNC2=NSC=C12
|
O=Cc1n[nH]c2nscc12
| false
|
CCC1CCC2CCCC12
|
c1n[nH]c2nscc12
| 153.166
| 37.1532
| 0.8319
| 4
| 1
| 13
| 58.64
|
OCC1=C(CC=O)SC=C1
|
O=CCc1sccc1CO
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 156.206
| 40.0098
| 0.9818
| 3
| 1
| 18
| 37.3
|
CCCC1=C2NCC2=CS1
|
CCCc1scc2c1NC2
| false
|
CCCC1CCC2CCC12
|
c1scc2c1CN2
| 153.25
| 45.6407
| 2.6261
| 2
| 1
| 21
| 12.03
|
CNCC=CS(=O)(=O)C=O
|
CNCC=CS(=O)(=O)C=O
| true
|
CCCCCC(C)(C)CC
| 163.198
| 38.737
| -0.6755
| 4
| 1
| 19
| 63.24
|
|
CN1CCNS(=O)(=O)C=C1
|
CN1C=CS(=O)(=O)NCC1
| false
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)C=CNCCN1
| 162.214
| 38.6925
| -0.6776
| 3
| 1
| 20
| 49.41
|
CON1C(C)CNS1(=O)=O
|
CON1C(C)CNS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)NCCN1
| 166.202
| 35.2325
| -0.9137
| 3
| 1
| 20
| 58.64
|
OC1CC2CNC(=S)NC12
|
OC1CC2CNC(=S)NC12
| true
|
CC1CCC2CC(C)C2C1
|
S=C1NCC2CCC2N1
| 158.226
| 41.6382
| -0.7865
| 2
| 3
| 20
| 44.29
|
NC1=NN(C2CC2)C(=O)S1
|
Nc1nn(C2CC2)c(=O)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
O=c1scnn1C1CC1
| 157.198
| 39.0574
| 0.2219
| 5
| 1
| 17
| 60.91
|
COS(=O)(=O)C(C)CCN
|
COS(=O)(=O)C(C)CCN
| true
|
CCCC(C)C(C)(C)CC
| 167.23
| 39.0622
| -0.3001
| 4
| 1
| 23
| 69.39
|
|
C=C1CCNNC(=S)NC1
|
C=C1CCNNC(=S)NC1
| true
|
CC1CCCCC(C)CC1
|
C=C1CCNNC(=S)NC1
| 157.242
| 45.4961
| -0.085
| 2
| 3
| 21
| 36.09
|
CC1=C(O)N=CC(O)=C1Cl
|
Cc1c(O)ncc(O)c1Cl
| false
|
CC1CCC(C)C(C)C1C
|
c1ccncc1
| 159.572
| 37.3136
| 1.45462
| 3
| 2
| 16
| 53.35
|
CC1=CCC=C1S(C)(=O)=O
|
CC1=CCC=C1S(C)(=O)=O
| true
|
CC1CCCC1C(C)(C)C
|
C1=CCC=C1
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
CC(C)=CC1=NSC=C1C
|
CC(C)=Cc1nscc1C
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 153.25
| 46.176
| 2.87472
| 2
| 0
| 21
| 12.89
|
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