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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(C)CNS(=O)(=O)CN1
|
CC1(C)CNS(=O)(=O)CN1
| true
|
CC1(C)CCC(C)(C)CC1
|
O=S1(=O)CNCCN1
| 164.23
| 39.0042
| -0.7549
| 3
| 2
| 22
| 58.2
|
CC12CC(C1)S(=O)(=O)NO2
|
CC12CC(C1)S(=O)(=O)NO2
| true
|
CC12CCC(C)(C)C(C1)C2
|
O=S1(=O)NOC2CC1C2
| 163.198
| 34.5675
| -0.2279
| 3
| 1
| 19
| 55.4
|
CC(C#N)C1=C(C)SN=C1
|
Cc1sncc1C(C)C#N
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 152.222
| 40.879
| 2.0786
| 3
| 0
| 18
| 36.68
|
ClC1=C(NC=C1)OCC#N
|
N#CCOc1[nH]ccc1Cl
| false
|
CCCCC1CCCC1C
|
c1cc[nH]c1
| 156.572
| 36.9107
| 1.57048
| 2
| 1
| 15
| 48.81
|
CC=C1COS(=O)(=O)CO1
|
CC=C1COS(=O)(=O)CO1
| true
|
CCC1CCC(C)(C)CC1
|
C=C1COS(=O)(=O)CO1
| 164.182
| 34.5808
| 0.2243
| 4
| 0
| 18
| 52.6
|
NN=C1SNC(C#C)=C1O
|
C#Cc1[nH]sc(=NN)c1O
| false
|
CCC1CCC(CC)C1C
|
N=c1cc[nH]s1
| 155.182
| 38.0199
| -0.4625
| 4
| 3
| 15
| 74.4
|
CNC1=CSC(NC)=C1N
|
CNc1csc(NC)c1N
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 157.242
| 47.8248
| 1.4137
| 4
| 3
| 21
| 50.08
|
COC1C=C(C)OS1(=O)=O
|
COC1C=C(C)OS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)CC=CO1
| 164.182
| 34.5588
| 0.2227
| 4
| 0
| 18
| 52.6
|
OCC1=CC(=C)S(=O)(=O)O1
|
C=C1C=C(CO)OS1(=O)=O
| false
|
CCC1CC(C)C(C)(C)C1
|
C=C1C=COS1(=O)=O
| 162.166
| 34.3136
| -0.2637
| 4
| 1
| 16
| 63.6
|
CN=CN1CCONC1=S
|
CN=CN1CCONC1=S
| true
|
CCCC1CCCCC1C
|
S=C1NCCON1
| 159.214
| 42.8077
| -0.2338
| 3
| 1
| 19
| 36.86
|
CCOS(=O)(=O)NC=CC
|
CC=CNS(=O)(=O)OCC
| false
|
CCCCC(C)(C)CCC
| 165.214
| 38.4955
| 0.3909
| 3
| 1
| 21
| 55.4
|
|
CC1=COC2=CSC(O)=C12
|
Cc1coc2csc(O)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2cscc2o1
| 154.19
| 40.4928
| 2.50832
| 3
| 1
| 16
| 33.37
|
C=C1CC(C=O)S(=O)(=O)O1
|
C=C1CC(C=O)S(=O)(=O)O1
| true
|
CCC1CC(C)CC1(C)C
|
C=C1CCS(=O)(=O)O1
| 162.166
| 33.6138
| -0.1823
| 4
| 0
| 16
| 60.44
|
NCC1=CNC(=S)NC=C1
|
NCC1=CNC(=S)NC=C1
| true
|
CCC1CCCC(C)CC1
|
S=C1NC=CC=CN1
| 155.226
| 45.1468
| -0.1796
| 2
| 3
| 19
| 50.08
|
CCCC1=NSC=C1CO
|
CCCc1nscc1CO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.238
| 42.0318
| 1.5879
| 3
| 1
| 21
| 33.12
|
CCOC1=CC=NC=C1Cl
|
CCOc1ccncc1Cl
| false
|
CCCC1CCCCC1C
|
c1ccncc1
| 157.6
| 40.416
| 2.1337
| 2
| 0
| 18
| 22.12
|
NC(=S)NC1=CCC(=C)C1
|
C=C1CC=C(NC(N)=S)C1
| false
|
CC(C)CC1CCC(C)C1
|
C=C1CC=CC1
| 154.238
| 46.3781
| 1.0535
| 1
| 2
| 20
| 38.05
|
CN(C)C1=NNC(C)=C1Cl
|
Cc1[nH]nc(N(C)C)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1cn[nH]c1
| 159.62
| 42.6617
| 1.43752
| 2
| 1
| 20
| 31.92
|
CC1(CCO1)S(=O)(=O)NN
|
CC1(S(=O)(=O)NN)CCO1
| false
|
CCC(C)(C)C1(C)CCC1
|
C1COC1
| 166.202
| 35.2169
| -1.084
| 4
| 2
| 20
| 81.42
|
NC1=CC(O)=C(Cl)C(N)=N1
|
Nc1cc(O)c(Cl)c(N)n1
| false
|
CC1CC(C)C(C)C(C)C1
|
c1ccncc1
| 159.576
| 39.7366
| 0.605
| 4
| 3
| 16
| 85.16
|
OC1=C2C3CC3NC2=NS1
|
Oc1snc2c1C1CC1N2
| false
|
CC1CCC2CC3CC3C12
|
c1snc2c1C1CC1N2
| 154.194
| 38.5475
| 1.1301
| 4
| 2
| 16
| 45.15
|
CN1C=C(Cl)C(CC#C)=C1
|
C#CCc1cn(C)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 153.612
| 42.96
| 1.8542
| 1
| 0
| 18
| 4.93
|
NN=C(CS(N)(=O)=O)C=C
|
C=CC(CS(N)(=O)=O)=NN
| false
|
CCC(CC)CC(C)(C)C
| 163.202
| 39.7936
| -1.2244
| 4
| 2
| 19
| 98.54
|
|
CCC(=N)N1N=CSC1=O
|
CCC(=N)n1ncsc1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1[nH]ncs1
| 157.198
| 39.7897
| 0.54017
| 5
| 1
| 17
| 58.74
|
CC(C)(O)C1=CN=C(N)S1
|
CC(C)(O)c1cnc(N)s1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1cscn1
| 158.226
| 41.7712
| 0.9527
| 4
| 2
| 20
| 59.14
|
COC1=CCC(=O)S1(=O)=O
|
COC1=CCC(=O)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=C1CC=CS1(=O)=O
| 162.166
| 33.6358
| -0.1807
| 4
| 0
| 16
| 60.44
|
CN(C)C(=S)NCC1CC1
|
CN(C)C(=S)NCC1CC1
| true
|
CC(C)C(C)CCC1CC1
|
C1CC1
| 158.27
| 47.0117
| 0.8325
| 1
| 1
| 24
| 15.27
|
O=C1CNC2=C(C1)N=CS2
|
O=C1CNc2scnc2C1
| false
|
CC1CCC2CCCC2C1
|
O=C1CNc2scnc2C1
| 154.194
| 39.3147
| 0.6802
| 4
| 1
| 16
| 41.99
|
OCC1=C(SC(=O)N1)C=C
|
C=Cc1sc(=O)[nH]c1CO
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 157.194
| 40.9535
| 0.5717
| 3
| 2
| 17
| 53.09
|
OC1=CC=CC2=C1SC=C2
|
Oc1cccc2ccsc12
| false
|
CC1CCCC2CCCC12
|
c1ccc2sccc2c1
| 150.202
| 43.4898
| 2.6069
| 2
| 1
| 16
| 20.23
|
CC1NS(=O)(=O)C(=C)C1=O
|
C=C1C(=O)C(C)NS1(=O)=O
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1C(=O)CNS1(=O)=O
| 161.182
| 35.6645
| -0.6093
| 3
| 1
| 17
| 63.24
|
S1C=C(C=N1)C1C=NN=C1
|
C1=NN=CC1c1cnsc1
| false
|
C1CCC(C2CCCC2)C1
|
C1=NN=CC1c1cnsc1
| 151.194
| 41.839
| 1.2969
| 4
| 0
| 15
| 37.61
|
CC1NC(=S)NC1CC=C
|
C=CCC1NC(=S)NC1C
| false
|
CCCC1CC(C)CC1C
|
S=C1NCCN1
| 156.254
| 46.9334
| 0.7973
| 1
| 2
| 22
| 24.06
|
CC1C(=C)CC2=C1N=NS2
|
C=C1Cc2snnc2C1C
| false
|
CC1CC2CCCC2C1C
|
C=C1Cc2nnsc2C1
| 152.222
| 41.168
| 1.7539
| 3
| 0
| 18
| 25.78
|
CN1N=CC2CS(=O)(=O)C12
|
CN1N=CC2CS(=O)(=O)C21
| false
|
CC1CCC2CC(C)(C)C12
|
O=S1(=O)CC2C=NNC21
| 160.198
| 37.3198
| -0.7117
| 4
| 0
| 18
| 49.74
|
C=C1NC(=N)C2=C1C=NS2
|
C=C1NC(=N)c2sncc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1NC(=N)c2sncc21
| 151.194
| 41.1124
| 1.04237
| 3
| 2
| 15
| 48.77
|
ClC1=CN2C=CON2C1=N
|
N=c1c(Cl)cn2ccon12
| false
|
CC1CC2CCCC2C1C
|
N=c1ccn2ccon12
| 157.56
| 33.9767
| 0.76467
| 4
| 1
| 14
| 45.81
|
NC1=CS(=O)(=O)CCCN1
|
NC1=CS(=O)(=O)CCCN1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)C=CNCCC1
| 162.214
| 38.6769
| -0.8479
| 4
| 2
| 20
| 72.19
|
NC1=NSC(CC=C)=C1N
|
C=CCc1snc(N)c1N
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 155.226
| 44.8398
| 1.036
| 4
| 2
| 19
| 64.93
|
O=C1N2CC2C2=C1C=CS2
|
O=C1c2ccsc2C2CN12
| false
|
CC1C2CCCC2C2CC12
|
O=C1c2ccsc2C2CN12
| 151.19
| 38.0965
| 1.2586
| 2
| 0
| 15
| 20.08
|
C#CC1=CN2SC=NC2=C1
|
C#Cc1cc2ncsn2c1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ncsn2c1
| 148.19
| 41.004
| 1.3771
| 3
| 0
| 14
| 17.3
|
CNC1CN2SC(=O)C=C12
|
CNC1Cn2sc(=O)cc21
| false
|
CCC1CC2CC(C)CC12
|
O=c1cc2n(s1)CC2
| 156.21
| 40.3797
| 0.1839
| 4
| 1
| 18
| 34.03
|
NC1CC(=C)C2=C1SC=C2
|
C=C1CC(N)c2sccc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1CCc2sccc21
| 151.234
| 44.8984
| 2.1648
| 2
| 1
| 19
| 26.02
|
NCC1=CSC(CCO)=C1
|
NCc1csc(CCO)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 157.238
| 43.0002
| 0.7416
| 3
| 2
| 21
| 46.25
|
CC1=C(N=CS1)C(O)C=O
|
Cc1scnc1C(O)C=O
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 157.194
| 37.8748
| 0.68382
| 4
| 1
| 17
| 50.19
|
O=S1(=O)OCCCC=CO1
|
O=S1(=O)OC=CCCCO1
| false
|
CC1(C)CCCCCCC1
|
O=S1(=O)OC=CCCCO1
| 164.182
| 34.3308
| 0.5719
| 4
| 0
| 18
| 52.6
|
NC(=S)N1CC=CC(=C)C1
|
C=C1C=CCN(C(N)=S)C1
| false
|
CC1CCCC(C(C)C)C1
|
C=C1C=CCNC1
| 154.238
| 46.6384
| 0.658
| 1
| 1
| 20
| 29.26
|
CCC(O)CC1=CN=CS1
|
CCC(O)Cc1cncs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 157.238
| 42.1158
| 1.4565
| 3
| 1
| 21
| 33.12
|
CC=CC1=CSC(C=O)=C1
|
CC=Cc1csc(C=O)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 152.218
| 44.4145
| 2.5937
| 2
| 0
| 18
| 17.07
|
CN1C=C(SC1=O)C1CO1
|
Cn1cc(C2CO2)sc1=O
| false
|
CC1CC(C2CC2)CC1C
|
O=c1[nH]cc(C2CO2)s1
| 157.194
| 38.253
| 0.5181
| 4
| 0
| 17
| 34.53
|
CC(C=C)C1=CC(O)=CS1
|
C=CC(C)c1cc(O)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 154.234
| 44.5958
| 2.7432
| 2
| 1
| 20
| 20.23
|
CCC(=N)NC1=NC=CS1
|
CCC(=N)Nc1nccs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 155.226
| 43.7544
| 1.94227
| 3
| 2
| 19
| 48.77
|
CC(=C)CNC1=NSN=C1
|
C=C(C)CNc1cnsn1
| false
|
CC(C)CCC1CCCC1
|
c1cnsn1
| 155.226
| 43.2127
| 1.5261
| 4
| 1
| 19
| 37.81
|
NN1C=C(O)C2=C1C=NS2
|
Nn1cc(O)c2sncc21
| false
|
CC1CC(C)C2CCCC12
|
c1cc2sncc2[nH]1
| 155.182
| 39.4252
| 0.5172
| 5
| 2
| 15
| 64.07
|
CC1=C(Cl)C=C2CCON12
|
Cc1c(Cl)cc2n1OCC2
| false
|
CC1CC2CCCC2C1C
|
c1cc2n(c1)OCC2
| 157.6
| 39.33
| 1.43462
| 2
| 0
| 18
| 14.16
|
CNN(C1CC1)S(N)(=O)=O
|
CNN(C1CC1)S(N)(=O)=O
| true
|
CCC(C1CC1)C(C)(C)C
|
C1CC1
| 165.218
| 37.0279
| -1.2113
| 3
| 2
| 21
| 75.43
|
CNN1C(=O)SC(N)=C1C
|
CNn1c(C)c(N)sc1=O
| false
|
CCC1C(C)CC(C)C1C
|
O=c1[nH]ccs1
| 159.214
| 43.0131
| -0.02628
| 5
| 2
| 19
| 60.05
|
CC#CC1=C(N)SC(=O)S1
|
CC#Cc1sc(=O)sc1N
| false
|
CCCC1CC(C)CC1C
|
O=c1sccs1
| 171.246
| 45.4304
| 1.1234
| 4
| 1
| 15
| 43.09
|
C=C(C=O)N1SC=CC1=N
|
C=C(C=O)n1sccc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1ccs[nH]1
| 154.194
| 39.5577
| 0.69867
| 4
| 1
| 16
| 45.85
|
O=S1(=O)C2NC1C(=C2)C#N
|
N#CC1=CC2NC1S2(=O)=O
| false
|
CCC1CC2CC1C2(C)C
|
O=S1(=O)C2C=CC1N2
| 156.166
| 33.3275
| -0.87982
| 4
| 1
| 14
| 69.96
|
C#CC1NC1C1=CC=CS1
|
C#CC1NC1c1cccs1
| false
|
CCC1CC1C1CCCC1
|
c1csc(C2CN2)c1
| 149.218
| 42.8167
| 1.3942
| 2
| 1
| 17
| 21.94
|
ClC1=CSC(CNC=O)=C1
|
O=CNCc1cc(Cl)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 175.64
| 42.2327
| 1.6475
| 2
| 1
| 16
| 29.1
|
NC=CS(=O)(=O)N1CCC1
|
NC=CS(=O)(=O)N1CCC1
| true
|
CCCC(C)(C)C1CCC1
|
C1CNC1
| 162.214
| 38.4372
| -0.5482
| 3
| 1
| 20
| 63.4
|
CC=C1C(C)NC(=S)N1O
|
CC=C1C(C)NC(=S)N1O
| true
|
CCC1C(C)CC(C)C1C
|
C=C1CNC(=S)N1
| 158.226
| 42.5782
| 0.858
| 2
| 2
| 20
| 35.5
|
NC(=S)NC=CCCC=C
|
C=CCCC=CNC(N)=S
| false
|
CCCCCCCC(C)C
| 156.254
| 48.4921
| 1.2995
| 1
| 2
| 22
| 38.05
|
|
C=CC1=NC2=C(N1)SC=N2
|
C=Cc1nc2ncsc2[nH]1
| false
|
CCC1CC2CCCC2C1
|
c1nc2ncsc2[nH]1
| 151.194
| 41.8567
| 1.6624
| 3
| 1
| 15
| 41.57
|
CC=C(CC=C)S(O)(=O)=O
|
C=CCC(=CC)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 162.21
| 40.1196
| 1.3541
| 2
| 1
| 20
| 54.37
|
|
C=NNCC1CCS1(=O)=O
|
C=NNCC1CCS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCC1
| 162.214
| 39.7435
| -0.6213
| 4
| 1
| 20
| 58.53
|
CC(CNNC(N)=S)C#C
|
C#CC(C)CNNC(N)=S
| false
|
CCC(C)CCCC(C)C
| 157.242
| 45.9208
| -0.4065
| 2
| 3
| 21
| 50.08
|
|
CC(=C)S(=O)(=O)NCC#C
|
C#CCNS(=O)(=O)C(=C)C
| false
|
CCCCC(C)(C)C(C)C
| 159.21
| 40.5695
| 0.0726
| 2
| 1
| 19
| 46.17
|
|
CCC1=CSC2=C1C=NO2
|
CCc1csc2oncc12
| false
|
CCC1CCC2CCCC12
|
c1cc2cnoc2s1
| 153.206
| 41.264
| 2.4517
| 3
| 0
| 17
| 26.03
|
CNN1CC(C)(O)S1(=O)=O
|
CNN1CC(C)(O)S1(=O)=O
| true
|
CCC1CC(C)(C)C1(C)C
|
O=S1(=O)CCN1
| 166.202
| 35.3093
| -1.5253
| 4
| 2
| 20
| 69.64
|
CC(CC(C)=O)S(O)(=O)=O
|
CC(=O)CC(C)S(=O)(=O)O
| false
|
CC(C)CC(C)C(C)(C)C
| 166.198
| 36.3086
| 0.2418
| 3
| 1
| 20
| 71.44
|
|
NNS(=O)(=O)C(C#C)C#C
|
C#CC(C#C)S(=O)(=O)NN
| false
|
CCC(CC)C(C)(C)CC
| 158.182
| 37.6969
| -1.5855
| 3
| 2
| 16
| 72.19
|
|
NC1=CS(=O)(=O)CC(=C)C1
|
C=C1CC(N)=CS(=O)(=O)C1
| false
|
CC1CC(C)CC(C)(C)C1
|
C=C1CC=CS(=O)(=O)C1
| 159.21
| 39.8142
| 0.1612
| 3
| 1
| 19
| 60.16
|
CNNS(=O)(=O)C(O)C#C
|
C#CC(O)S(=O)(=O)NNC
| false
|
CCCC(C)(C)C(C)CC
| 164.186
| 35.955
| -2.0082
| 4
| 3
| 18
| 78.43
|
|
NC1=NSC(CC=O)=C1N
|
Nc1nsc(CC=O)c1N
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 157.198
| 40.7068
| 0.0489
| 5
| 2
| 17
| 82
|
CC1=CC(=C)S(=O)(=O)C1=C
|
C=C1C=C(C)C(=C)S1(=O)=O
| false
|
CC1CC(C)C(C)(C)C1C
|
C=C1C=CC(=C)S1(=O)=O
| 156.206
| 40.9568
| 1.3885
| 2
| 0
| 18
| 34.14
|
NCC#CC1=CSC(=O)N1
|
NCC#Cc1csc(=O)[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 154.194
| 40.8721
| -0.2534
| 3
| 2
| 16
| 58.88
|
CCC#CC1=NSC=C1C
|
CCC#Cc1nscc1C
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 151.234
| 44.02
| 2.21302
| 2
| 0
| 19
| 12.89
|
CCC1=C(NC=C1Cl)OC
|
CCc1c(Cl)c[nH]c1OC
| false
|
CCC1CCC(C)C1CC
|
c1cc[nH]c1
| 159.616
| 41.7327
| 2.2391
| 1
| 1
| 20
| 25.02
|
NC1CCC1C1=NSN=C1
|
NC1CCC1c1cnsn1
| false
|
CC1CCC1C1CCCC1
|
c1nsnc1C1CCC1
| 155.226
| 39.8594
| 0.7428
| 4
| 1
| 19
| 51.8
|
CNCC(C#C)S(C)(=O)=O
|
C#CC(CNC)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 161.226
| 41.3915
| -0.7478
| 3
| 1
| 21
| 46.17
|
|
COC1=C(SC=C1)C=CO
|
COc1ccsc1C=CO
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 156.206
| 42.5338
| 2.2854
| 3
| 1
| 18
| 29.46
|
CCCN(C=C)C(=S)NN
|
C=CN(CCC)C(=S)NN
| false
|
CCCC(CC)C(C)CC
| 159.258
| 47.1151
| 0.5901
| 2
| 2
| 23
| 41.29
|
|
OC1C2NC(C1=C)S2(=O)=O
|
C=C1C(O)C2NC1S2(=O)=O
| false
|
CC1C(C)C2CC1C2(C)C
|
C=C1CC2NC1S2(=O)=O
| 161.182
| 34.7783
| -1.4127
| 4
| 2
| 17
| 66.4
|
ON1SC=C2CC(=N)N=C12
|
N=C1CC2=CSN(O)C2=N1
| false
|
CC1CC2CCC(C)C2C1
|
N=C1CC2=CSNC2=N1
| 155.182
| 39.0782
| 1.00277
| 4
| 2
| 15
| 59.68
|
ClC1=C(SC=C1)C1CNC1
|
Clc1ccsc1C1CNC1
| false
|
CC1CCCC1C1CCC1
|
c1csc(C2CNC2)c1
| 173.668
| 44.9397
| 2.0883
| 2
| 1
| 18
| 12.03
|
NS(=O)(=O)N1CCC2CC12
|
NS(=O)(=O)N1CCC2CC21
| false
|
CC(C)(C)C1CCC2CC21
|
C1CC2CC2N1
| 162.214
| 36.3252
| -0.7159
| 2
| 1
| 20
| 63.4
|
CC(O)C1=CSC(=N1)C#C
|
C#Cc1nc(C(C)O)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 153.206
| 40.6828
| 1.1777
| 3
| 1
| 17
| 33.12
|
CC#CC(N)=CS(O)(=O)=O
|
CC#CC(N)=CS(=O)(=O)O
| false
|
CCCC(C)CC(C)(C)C
| 161.182
| 37.269
| -0.3024
| 3
| 2
| 17
| 80.39
|
|
ClC1=CN(C=C1)C(=N)C#C
|
C#CC(=N)n1ccc(Cl)c1
| false
|
CCC(C)C1CCC(C)C1
|
c1cc[nH]c1
| 152.584
| 41.3997
| 1.60007
| 2
| 1
| 15
| 28.78
|
O=S1(=O)CNN=CC2OC12
|
O=S1(=O)CNN=CC2OC21
| false
|
CC1(C)CCCCC2CC21
|
O=S1(=O)CNN=CC2OC21
| 162.17
| 34.0755
| -1.3274
| 5
| 1
| 16
| 71.06
|
O=CC1CS(=O)(=O)C=CN1
|
O=CC1CS(=O)(=O)C=CN1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CNCC1
| 161.182
| 35.9145
| -0.9569
| 4
| 1
| 17
| 63.24
|
COC1=CC=NC(N)=C1Cl
|
COc1ccnc(N)c1Cl
| false
|
CCC1CCCC(C)C1C
|
c1ccncc1
| 158.588
| 40.2114
| 1.3258
| 3
| 1
| 17
| 48.14
|
C1OCC(=C1)C1=CSC=N1
|
C1=C(c2cscn2)COC1
| false
|
C1CCC(C2CCCC2)C1
|
C1=C(c2cscn2)COC1
| 153.206
| 40.91
| 1.5567
| 3
| 0
| 17
| 22.12
|
CC1=C(O)C2=NSC=C2O1
|
Cc1oc2csnc2c1O
| false
|
CC1CC2CCCC2C1C
|
c1cc2nscc2o1
| 155.178
| 38.2878
| 1.90332
| 4
| 1
| 15
| 46.26
|
CC1NC(=S)NNC1C=O
|
CC1NC(=S)NNC1C=O
| true
|
CCC1CCC(C)CC1C
|
S=C1NCCNN1
| 159.214
| 41.3191
| -1.0753
| 3
| 3
| 19
| 53.16
|
O=S1(=O)C=CC2=NOCC12
|
O=S1(=O)C=CC2=NOCC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)C=CC2=NOCC21
| 159.166
| 35.2348
| -0.3167
| 4
| 0
| 15
| 55.73
|
NCS(=O)(=O)N(O)C1CC1
|
NCS(=O)(=O)N(O)C1CC1
| true
|
CCC(C)(C)C(C)C1CC1
|
C1CC1
| 166.202
| 34.6217
| -0.914
| 4
| 2
| 20
| 83.63
|
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