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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1NCCC2=CSC=C12
|
O=C1NCCc2cscc21
| false
|
CC1CCCC2CCCC12
|
O=C1NCCc2cscc21
| 153.206
| 40.3562
| 1.034
| 2
| 1
| 17
| 29.1
|
CN(C(N)=S)C(=O)C(C)=C
|
C=C(C)C(=O)N(C)C(N)=S
| false
|
CC(C)C(C)C(C)C(C)C
| 158.226
| 44.3694
| 0.2645
| 2
| 1
| 20
| 46.33
|
|
C=CCC1=C(C=O)C=NS1
|
C=CCc1sncc1C=O
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 153.206
| 41.4025
| 1.6841
| 3
| 0
| 17
| 29.96
|
NC1CCCNC(=S)NC1
|
NC1CCCNC(=S)NC1
| true
|
CC1CCCCC(C)CC1
|
S=C1NCCCCCN1
| 159.258
| 45.8128
| -0.4284
| 2
| 3
| 23
| 50.08
|
ON1C(=N)CS(=O)(=O)C1=C
|
C=C1N(O)C(=N)CS1(=O)=O
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1NC(=N)CS1(=O)=O
| 162.17
| 34.279
| -0.44553
| 4
| 2
| 16
| 81.46
|
OC1C(=C)C2CN2S1(=O)=O
|
C=C1C2CN2S(=O)(=O)C1O
| false
|
CC1C2CC2C(C)(C)C1C
|
C=C1CS(=O)(=O)N2CC12
| 161.182
| 34.5606
| -1.1114
| 3
| 1
| 17
| 57.38
|
OCC1CC(O)CS1(=O)=O
|
O=S1(=O)CC(O)CC1CO
| false
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)CCCC1
| 166.198
| 35.2844
| -1.4733
| 4
| 2
| 20
| 74.6
|
NN=C(CC#C)S(N)(=O)=O
|
C#CCC(=NN)S(N)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 161.186
| 38.1796
| -1.4296
| 4
| 2
| 17
| 98.54
|
|
CC(C)S(=O)(=O)C(=O)CO
|
CC(C)S(=O)(=O)C(=O)CO
| true
|
CCC(C)C(C)(C)C(C)C
| 166.198
| 36.1486
| -0.6715
| 4
| 1
| 20
| 71.44
|
|
CC1=C2CC(N)CC2=NS1
|
Cc1snc2c1CC(N)C2
| false
|
CC1CC2CCC(C)C2C1
|
c1snc2c1CCC2
| 154.238
| 42.2344
| 0.87742
| 3
| 1
| 20
| 38.91
|
O=S1(=O)ON=C2C=CCC12
|
O=S1(=O)ON=C2C=CCC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)ON=C2C=CCC21
| 159.166
| 34.9848
| 0.0309
| 4
| 0
| 15
| 55.73
|
CNS(=O)(=O)NC(=C)CO
|
C=C(CO)NS(=O)(=O)NC
| false
|
CCC(C)CC(C)(C)CC
| 166.202
| 37.341
| -1.4538
| 3
| 3
| 20
| 78.43
|
|
CCC1NCC2=C1C=NS2
|
CCC1NCc2sncc21
| false
|
CCC1CCC2CCCC12
|
c1nsc2c1CNC2
| 154.238
| 41.9857
| 1.6974
| 3
| 1
| 20
| 24.92
|
CC1=CCC(C=C)S1(=O)=O
|
C=CC1CC=C(C)S1(=O)=O
| false
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)C=CCC1
| 158.222
| 41.2788
| 1.2633
| 2
| 0
| 20
| 34.14
|
CNCCC1=C(N)C=CS1
|
CNCCc1sccc1N
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 156.254
| 46.3621
| 1.0922
| 3
| 2
| 22
| 38.05
|
CC1=NSC2=C1N(N)C=C2
|
Cc1nsc2ccn(N)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2sncc2[nH]1
| 153.21
| 42.4974
| 1.12002
| 4
| 1
| 17
| 43.84
|
CN1N=CCC=CS1(=O)=O
|
CN1N=CCC=CS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)C=CCC=NN1
| 160.198
| 38.9318
| 0.1512
| 3
| 0
| 18
| 49.74
|
O=S1(=O)NC=CCN2CC12
|
O=S1(=O)NC=CCN2CC21
| false
|
CC1(C)CCCCC2CC21
|
O=S1(=O)NC=CCN2CC21
| 160.198
| 36.5565
| -0.9252
| 3
| 1
| 18
| 49.18
|
ClC1=CC=NC2=C1C=CC2
|
Clc1ccnc2c1C=CC2
| false
|
CC1CCCC2CCCC12
|
C1=Cc2cccnc2C1
| 151.596
| 41.985
| 2.3043
| 1
| 0
| 16
| 12.89
|
CC#CCN=C1NSC=N1
|
CC#CCN=c1ncs[nH]1
| false
|
CCCCCC1CCCC1
|
N=c1ncs[nH]1
| 153.21
| 40.3447
| 0.3952
| 3
| 1
| 17
| 41.04
|
CC1CCN(O1)C(=S)NN
|
CC1CCN(C(=S)NN)O1
| false
|
CCC(C)C1CCC(C)C1
|
C1CNOC1
| 161.23
| 41.7911
| -0.2396
| 3
| 2
| 21
| 50.52
|
C1CC1ON=C1OC=CS1
|
c1csc(=NOC2CC2)o1
| false
|
C1CCC(CCC2CC2)C1
|
c1csc(=NOC2CC2)o1
| 157.194
| 36.255
| 1.3358
| 4
| 0
| 17
| 34.73
|
O=S1(=O)C2COC1COC2
|
O=S1(=O)C2COCC1OC2
| false
|
CC1(C)C2CCCC1CC2
|
O=S1(=O)C2COCC1OC2
| 164.182
| 33.2668
| -0.8437
| 4
| 0
| 18
| 52.6
|
CNC(=S)NC(=C)C(C)C
|
C=C(NC(=S)NC)C(C)C
| false
|
CCC(C)CC(C)C(C)C
| 158.27
| 48.7714
| 1.25
| 1
| 2
| 24
| 24.06
|
|
ClC1=CN(CCC#N)C=C1
|
N#CCCn1ccc(Cl)c1
| false
|
CCCCC1CCC(C)C1
|
c1cc[nH]c1
| 154.6
| 39.672
| 2.05518
| 2
| 0
| 17
| 28.72
|
CC1C=CN(C=N1)C(N)=S
|
CC1C=CN(C(N)=S)C=N1
| false
|
CC1CCC(C(C)C)CC1
|
C1=CNC=NC1
| 155.226
| 45.7184
| 0.4761
| 2
| 1
| 19
| 41.62
|
S=C1NC=CC2CCN2N1
|
S=C1NC=CC2CCN2N1
| true
|
CC1CCCC2CCC2C1
|
S=C1NC=CC2CCN2N1
| 155.226
| 43.1204
| -0.0329
| 2
| 2
| 19
| 27.3
|
NC12CC1C=NOS2(=O)=O
|
NC12CC1C=NOS2(=O)=O
| true
|
CC1(C)CCCC2CC21C
|
O=S1(=O)ON=CC2CC21
| 162.17
| 33.5222
| -0.9929
| 5
| 1
| 16
| 81.75
|
CNCCC1=CC=C(N)S1
|
CNCCc1ccc(N)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 156.254
| 46.3621
| 1.0922
| 3
| 2
| 22
| 38.05
|
CC=CC1C=CCS1(=O)=O
|
CC=CC1C=CCS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CC=CC1
| 158.222
| 41.5288
| 0.9157
| 2
| 0
| 20
| 34.14
|
C=CCC1=NC=C(S1)C=O
|
C=CCc1ncc(C=O)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 153.206
| 41.4025
| 1.6841
| 3
| 0
| 17
| 29.96
|
CN(C=O)C1=NSN=C1C
|
Cc1nsnc1N(C)C=O
| false
|
CCC(C)C1CCCC1C
|
c1cnsn1
| 157.198
| 39.113
| 0.43912
| 4
| 0
| 17
| 46.09
|
OCC1=NSC=C1NC=N
|
N=CNc1csnc1CO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.198
| 40.4432
| 0.65437
| 4
| 3
| 17
| 69
|
CC1=C(N)SC(C=C)=C1Cl
|
C=Cc1sc(N)c(C)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 173.668
| 48.5694
| 2.93512
| 2
| 1
| 18
| 26.02
|
OCC1NCC2=NSC=C12
|
OCC1NCc2nscc21
| false
|
CCC1CCC2CCCC12
|
c1snc2c1CNC2
| 156.21
| 38.7805
| 0.2797
| 4
| 2
| 18
| 45.15
|
CC1C(=O)N(C)CS1(=O)=O
|
CC1C(=O)N(C)CS1(=O)=O
| true
|
CC1CC(C)(C)C(C)C1C
|
O=C1CS(=O)(=O)CN1
| 163.198
| 36.0188
| -0.7808
| 3
| 0
| 19
| 54.45
|
CNCC1=C(C=O)N=CS1
|
CNCc1scnc1C=O
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 156.21
| 40.2652
| 0.675
| 4
| 1
| 18
| 41.99
|
C#CC1=CN2C=CSC2=N1
|
C#Cc1cn2ccsc2n1
| false
|
CCC1CC2CCCC2C1
|
c1cn2ccsc2n1
| 148.19
| 41.004
| 1.3771
| 3
| 0
| 14
| 17.3
|
NS(=O)(=O)C=NOCC=C
|
C=CCON=CS(N)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 164.186
| 37.7482
| -0.5792
| 4
| 1
| 18
| 81.75
|
|
OC1CNCC2=C1C=NS2
|
OC1CNCc2sncc21
| false
|
CC1CCCC2CCCC12
|
c1nsc2c1CCNC2
| 156.21
| 38.7805
| 0.2797
| 4
| 2
| 18
| 45.15
|
CCS(=O)(=O)C#CCC#N
|
CCS(=O)(=O)C#CCC#N
| true
|
CCCCCC(C)(C)CC
| 157.194
| 37.4668
| 0.29568
| 3
| 0
| 17
| 57.93
|
|
OC(C=C)S(=O)(=O)C1CC1
|
C=CC(O)S(=O)(=O)C1CC1
| false
|
CCC(C)C(C)(C)C1CC1
|
C1CC1
| 162.21
| 38.1456
| 0.068
| 3
| 1
| 20
| 54.37
|
COCC1=NSC(C)=C1N
|
COCc1nsc(C)c1N
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 158.226
| 41.9764
| 1.18012
| 4
| 1
| 20
| 48.14
|
CC(N)=CS(=O)(=O)C=NO
|
CC(N)=CS(=O)(=O)C=NO
| true
|
CCCC(C)(C)CC(C)C
| 164.186
| 37.1427
| -0.3613
| 5
| 2
| 18
| 92.75
|
|
CC1C=CC2=C1C(Cl)=CS2
|
CC1C=Cc2scc(Cl)c21
| false
|
CC1CCC2CCC(C)C12
|
C1=Cc2sccc2C1
| 170.664
| 46.778
| 3.5318
| 1
| 0
| 17
| 0
|
C1NN=CC1C1=CN=CS1
|
C1=NNCC1c1cncs1
| false
|
C1CCC(C2CCCC2)C1
|
C1=NNCC1c1cncs1
| 153.21
| 41.3497
| 0.8157
| 4
| 1
| 17
| 37.28
|
N=CNNCS(=O)(=O)C#C
|
C#CS(=O)(=O)CNNC=N
| false
|
CCCCCC(C)(C)CC
| 161.186
| 37.6749
| -1.34933
| 4
| 3
| 17
| 82.05
|
|
CCN(N1CC1)S(C)(=O)=O
|
CCN(N1CC1)S(C)(=O)=O
| true
|
CCC(C1CC1)C(C)(C)C
|
C1CN1
| 164.23
| 38.7968
| -0.5015
| 3
| 0
| 22
| 40.39
|
CN=CNCC1=CN=CS1
|
CN=CNCc1cncs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 155.226
| 43.3697
| 0.8908
| 3
| 1
| 19
| 37.28
|
O=S1(=O)CC(O1)C=CC#C
|
C#CC=CC1CS(=O)(=O)O1
| false
|
CCCCC1CC(C)(C)C1
|
O=S1(=O)CCO1
| 158.178
| 36.6328
| -0.0956
| 3
| 0
| 16
| 43.37
|
CC(C=O)C1CCS1(=O)=O
|
CC(C=O)C1CCS1(=O)=O
| true
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)CCC1
| 162.21
| 37.4198
| 0.0085
| 3
| 0
| 20
| 51.21
|
CC1=CC=CC(C#C)=C1Cl
|
C#Cc1cccc(C)c1Cl
| false
|
CCC1CCCC(C)C1C
|
c1ccccc1
| 150.608
| 44.124
| 2.62972
| 0
| 0
| 17
| 0
|
OC1=CC(Cl)=CC(C=O)=N1
|
O=Cc1cc(Cl)cc(O)n1
| false
|
CCC1CC(C)CC(C)C1
|
c1ccncc1
| 157.556
| 36.2993
| 1.2531
| 3
| 1
| 14
| 50.19
|
CC1C2CNC(=S)N(C)N12
|
CC1C2CNC(=S)N(C)N12
| true
|
CC1CCC2C(C)C2C1C
|
S=C1NCC2CN2N1
| 157.242
| 43.4527
| -0.206
| 2
| 1
| 21
| 18.28
|
O=C1SC2=C(S1)N1CC1C2
|
O=c1sc2c(s1)N1CC1C2
| false
|
CC1CC2CC3CC3C2C1
|
O=c1sc2c(s1)N1CC1C2
| 171.246
| 43.304
| 0.9145
| 4
| 0
| 15
| 20.08
|
CC1=CSN=C1CC1CN1
|
Cc1csnc1CC1CN1
| false
|
CC1CCCC1CC1CC1
|
c1cc(CC2CN2)ns1
| 154.238
| 42.3457
| 0.96582
| 3
| 1
| 20
| 34.83
|
CCC(CS(C)(=O)=O)=NO
|
CCC(CS(C)(=O)=O)=NO
| true
|
CCC(CC)CC(C)(C)C
| 165.214
| 39.2233
| 0.2712
| 4
| 1
| 21
| 66.73
|
|
CCNC1=NC=C(S1)C#C
|
C#Cc1cnc(NCC)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 152.222
| 44.2127
| 1.5562
| 3
| 1
| 18
| 24.92
|
CCC1OS(=O)(=O)CC1=O
|
CCC1OS(=O)(=O)CC1=O
| true
|
CCC1CC(C)(C)CC1C
|
O=C1COS(=O)(=O)C1
| 164.182
| 33.9578
| -0.3059
| 4
| 0
| 18
| 60.44
|
C=CN1C=C2SC=NC2=C1
|
C=Cn1cc2ncsc2c1
| false
|
CCC1CC2CCCC2C1
|
c1nc2c[nH]cc2s1
| 150.206
| 43.997
| 2.1983
| 3
| 0
| 16
| 17.82
|
NC1CC2=C(C1)SC(=O)O2
|
NC1Cc2oc(=O)sc2C1
| false
|
CC1CC2CC(C)CC2C1
|
O=c1oc2c(s1)CCC2
| 157.194
| 38.2384
| 0.1272
| 4
| 1
| 17
| 56.23
|
CN1CS(=O)(=O)CC1C=O
|
CN1CS(=O)(=O)CC1C=O
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)CCNC1
| 163.198
| 36.2688
| -1.1284
| 4
| 0
| 19
| 54.45
|
CN(C)C1C=CNS1(=O)=O
|
CN(C)C1C=CNS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)CC=CN1
| 162.214
| 38.6705
| -0.6792
| 3
| 1
| 20
| 49.41
|
CC1=C(CN)C(=CS1)C#C
|
C#Cc1csc(C)c1CN
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 151.234
| 44.8824
| 1.49652
| 2
| 1
| 19
| 26.02
|
CC1C(N)C(=N)NS1(=O)=O
|
CC1C(N)C(=N)NS1(=O)=O
| true
|
CC1CC(C)(C)C(C)C1C
|
N=C1CCS(=O)(=O)N1
| 163.202
| 37.2196
| -1.38753
| 4
| 3
| 19
| 96.04
|
NC1=CC(Cl)=C2CCC2=C1
|
Nc1cc(Cl)c2c(c1)CC2
| false
|
CC1CC(C)C2CCC2C1
|
c1ccc2c(c1)CC2
| 153.612
| 43.2724
| 2.0208
| 1
| 1
| 18
| 26.02
|
C=C1CC2=C(C1)SC(=N)N2
|
C=C1Cc2[nH]c(=N)sc2C1
| false
|
CC1CC2CC(C)CC2C1
|
C=C1Cc2[nH]c(=N)sc2C1
| 152.222
| 41.0724
| 1.21047
| 2
| 2
| 18
| 39.64
|
O=S1(=O)CCNC11CNC1
|
O=S1(=O)CCNC12CNC2
| false
|
CC1(C)CCCC12CCC2
|
O=S1(=O)CCNC12CNC2
| 162.214
| 37.3902
| -1.6961
| 4
| 2
| 20
| 58.2
|
CC1=COS(=O)(=O)C1CO
|
CC1=COS(=O)(=O)C1CO
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)CC=CO1
| 164.182
| 34.6356
| -0.3889
| 4
| 1
| 18
| 63.6
|
CC1=CC2CNC2S1(=O)=O
|
CC1=CC2CNC2S1(=O)=O
| true
|
CC1CC2CCC2C1(C)C
|
O=S1(=O)C=CC2CNC21
| 159.21
| 37.9575
| -0.1359
| 3
| 1
| 19
| 46.17
|
CN1C=NCC2=C1N=CS2
|
CN1C=NCc2scnc21
| false
|
CC1CCCC2CCCC12
|
C1=NCc2scnc2N1
| 153.21
| 42.713
| 1.1212
| 4
| 0
| 17
| 28.49
|
O=S1(=O)OCC1CC1CN1
|
O=S1(=O)OCC1CC1CN1
| true
|
CC1(C)CCC1CC1CC1
|
O=S1(=O)OCC1CC1CN1
| 163.198
| 35.0675
| -0.9231
| 4
| 1
| 19
| 65.31
|
CCN1CC(CN)S1(=O)=O
|
CCN1CC(CN)S1(=O)=O
| true
|
CCC1CC(CC)C1(C)C
|
O=S1(=O)CCN1
| 164.23
| 39.0092
| -1.021
| 3
| 1
| 22
| 63.4
|
C1NC(C=C1)C1=CN=CS1
|
C1=CC(c2cncs2)NC1
| false
|
C1CCC(C2CCCC2)C1
|
C1=CC(c2cncs2)NC1
| 152.222
| 41.9977
| 1.3436
| 3
| 1
| 18
| 24.92
|
C=C1OC2=C(SN=N2)C1=C
|
C=c1oc2nnsc2c1=C
| false
|
CC1CC2CCCC2C1C
|
C=c1oc2nnsc2c1=C
| 152.178
| 39.975
| 0.1049
| 4
| 0
| 14
| 38.92
|
C=C(C#N)S(=O)(=O)NC=N
|
C=C(C#N)S(=O)(=O)NC=N
| true
|
CCCC(C)(C)C(C)CC
| 159.17
| 35.5922
| -0.44985
| 4
| 2
| 15
| 93.81
|
|
CC1=C2SC=CC2=C(O)S1
|
Cc1sc(O)c2ccsc12
| false
|
CC1CC(C)C2CCCC12
|
c1cc2cscc2s1
| 170.258
| 46.1038
| 2.97682
| 3
| 1
| 16
| 20.23
|
CC=CCN(N)C(=S)NO
|
CC=CCN(N)C(=S)NO
| true
|
CCCCC(C)C(C)CC
| 161.23
| 43.2276
| 0.0019
| 3
| 3
| 21
| 61.52
|
|
CC#CCC1=NSC=C1C
|
CC#CCc1nscc1C
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 151.234
| 44.005
| 2.01732
| 2
| 0
| 19
| 12.89
|
O=C1SNC=C1CC1CN1
|
O=c1s[nH]cc1CC1CN1
| false
|
CC1CCCC1CC1CC1
|
O=c1s[nH]cc1CC1CN1
| 156.21
| 40.4344
| -0.0493
| 3
| 2
| 18
| 54.8
|
O=COC=CC1=CSC=C1
|
O=COC=Cc1ccsc1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 154.19
| 40.502
| 1.8918
| 3
| 0
| 16
| 26.3
|
CC1=C2SC=C(N)N2C=C1
|
Cc1ccn2c(N)csc12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2sccn2c1
| 152.222
| 44.4234
| 1.89142
| 3
| 1
| 18
| 30.43
|
C=CN1CCONS1(=O)=O
|
C=CN1CCONS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)NCCON1
| 164.186
| 34.9105
| -0.7885
| 3
| 1
| 18
| 58.64
|
C=CC1COC2=NSN=C12
|
C=CC1COc2nsnc21
| false
|
CCC1CCC2CCCC12
|
C1Cc2nsnc2O1
| 154.194
| 38.342
| 1.2001
| 4
| 0
| 16
| 35.01
|
CC(C)C1=NN(C)SC1=O
|
CC(C)c1nn(C)sc1=O
| false
|
CC1CC(C)C(C(C)C)C1
|
O=c1cn[nH]s1
| 158.226
| 41.444
| 0.9652
| 4
| 0
| 20
| 34.89
|
CC#CC1=CCS(=O)(=O)O1
|
CC#CC1=CCS(=O)(=O)O1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CC=CO1
| 158.178
| 36.4048
| 0.2536
| 3
| 0
| 16
| 43.37
|
CC1(COCS1(=O)=O)C=O
|
CC1(C=O)COCS1(=O)=O
| false
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CCOC1
| 164.182
| 34.2078
| -0.6535
| 4
| 0
| 18
| 60.44
|
C=C1CCCC2=NSC=C12
|
C=C1CCCc2nscc21
| false
|
CC1CCCC2CCCC12
|
C=C1CCCc2nscc21
| 151.234
| 44.086
| 2.4926
| 2
| 0
| 19
| 12.89
|
CC1=C(N)C(CN)=C(O)S1
|
Cc1sc(O)c(CN)c1N
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 158.226
| 43.0246
| 0.80302
| 4
| 3
| 20
| 72.27
|
O=CC1CC2CC2S1(=O)=O
|
O=CC1CC2CC2S1(=O)=O
| true
|
CCC1CC2CC2C1(C)C
|
O=S1(=O)CCC2CC21
| 160.194
| 35.2838
| -0.2391
| 3
| 0
| 18
| 51.21
|
OC1=C(SN=C1C=C)C#C
|
C#Cc1snc(C=C)c1O
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 151.19
| 41.8048
| 1.473
| 3
| 1
| 15
| 33.12
|
CN=C1SN(CCO)C=N1
|
CN=c1ncn(CCO)s1
| false
|
CCCC1CCC(CC)C1
|
N=c1nc[nH]s1
| 159.214
| 38.6768
| -0.5326
| 5
| 1
| 19
| 50.41
|
CN1C=C(Cl)C=C(O)C1=O
|
Cn1cc(Cl)cc(O)c1=O
| false
|
CC1CC(C)C(C)C(C)C1
|
O=c1cccc[nH]1
| 159.572
| 38.3578
| 0.7443
| 3
| 1
| 16
| 42.23
|
NC(C=C)C1=C(Cl)C=CN1
|
C=CC(N)c1[nH]ccc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1cc[nH]c1
| 156.616
| 42.9281
| 1.8539
| 1
| 2
| 19
| 41.81
|
C=CC1=NC2=CNSC2=N1
|
C=Cc1nc2c[nH]sc-2n1
| false
|
CCC1CC2CCCC2C1
|
c1nc2c[nH]sc-2n1
| 151.194
| 40.9727
| 1.614
| 3
| 1
| 15
| 41.57
|
CC1CN(N=C)S(=O)(=O)O1
|
C=NN1CC(C)OS1(=O)=O
| false
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)NCCO1
| 164.186
| 35.7218
| -0.4325
| 4
| 0
| 18
| 58.97
|
CNC(C)S(=O)(=O)C(C)O
|
CNC(C)S(=O)(=O)C(C)O
| true
|
CCC(C)C(C)(C)C(C)C
| 167.23
| 39.1223
| -0.6951
| 4
| 2
| 23
| 66.4
|
|
CC1CNS(=O)(=O)CC1=O
|
CC1CNS(=O)(=O)CC1=O
| true
|
CC1CCC(C)(C)CC1C
|
O=C1CCNS(=O)(=O)C1
| 163.198
| 35.9605
| -0.8754
| 3
| 1
| 19
| 63.24
|
COC1=CCC(=C)S1(=O)=O
|
C=C1CC=C(OC)S1(=O)=O
| false
|
CCC1CCC(C)C1(C)C
|
C=C1CC=CS1(=O)=O
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
CCCC1=C(SC=C1)C#N
|
CCCc1ccsc1C#N
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 151.234
| 43.029
| 2.57228
| 2
| 0
| 19
| 23.79
|
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