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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNN1C(=C)OCS1(=O)=O
|
C=C1OCS(=O)(=O)N1NC
| false
|
CCC1C(C)CCC1(C)C
|
C=C1NS(=O)(=O)CO1
| 164.186
| 34.9105
| -0.7885
| 4
| 1
| 18
| 58.64
|
C=C1OS(=O)(=O)CC1C#C
|
C#CC1CS(=O)(=O)OC1=C
| false
|
CCC1CC(C)(C)CC1C
|
C=C1CCS(=O)(=O)O1
| 158.178
| 36.3348
| 0.1095
| 3
| 0
| 16
| 43.37
|
O=S(=O)(NOCC#C)C#C
|
C#CCONS(=O)(=O)C#C
| false
|
CCCCCC(C)(C)CC
| 159.166
| 35.6735
| -0.9387
| 3
| 1
| 15
| 55.4
|
|
OCC1=C2CCCC2=NS1
|
OCc1snc2c1CCC2
| false
|
CCC1CCC2CCCC12
|
c1snc2c1CCC2
| 155.222
| 40.0618
| 1.1241
| 3
| 1
| 19
| 33.12
|
COC(C=C)C1=NSN=C1
|
C=CC(OC)c1cnsn1
| false
|
CCC(CC)C1CCCC1
|
c1cnsn1
| 156.21
| 39.856
| 1.4116
| 4
| 0
| 18
| 35.01
|
CCOC1=CC(=NS1)C#N
|
CCOc1cc(C#N)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 154.194
| 37.998
| 1.41348
| 4
| 0
| 16
| 45.91
|
CCC1=CSC2=C1OC=N2
|
CCc1csc2ncoc12
| false
|
CCC1CCC2CCCC12
|
c1nc2sccc2o1
| 153.206
| 41.264
| 2.4517
| 3
| 0
| 17
| 26.03
|
NNS(=O)(=O)C#CC1CN1
|
NNS(=O)(=O)C#CC1CN1
| true
|
CCC(C)(C)CCC1CC1
|
C1CN1
| 161.186
| 35.8096
| -2.2878
| 4
| 3
| 17
| 94.13
|
COC(=NN)C1=CC=CS1
|
COC(=NN)c1cccs1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 156.21
| 42.0524
| 1.0148
| 4
| 1
| 18
| 47.61
|
CCOCCC1=NN=NS1
|
CCOCCc1nnns1
| false
|
CCCCCC1CCCC1
|
c1nnns1
| 159.214
| 37.901
| 0.5121
| 5
| 0
| 19
| 47.9
|
NC1=NC2=C(OC2)C=C1Cl
|
Nc1nc2c(cc1Cl)OC2
| false
|
CC1CC2CCC2CC1C
|
c1cnc2c(c1)OC2
| 156.572
| 37.9914
| 1.2096
| 3
| 1
| 15
| 48.14
|
CCOC1=CSC(CO)=C1
|
CCOc1csc(CO)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 158.222
| 41.4108
| 1.6391
| 3
| 1
| 20
| 29.46
|
CC1COS(=O)(=O)NC=C1
|
CC1C=CNS(=O)(=O)OC1
| false
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)NC=CCCO1
| 163.198
| 36.3115
| 0.0008
| 3
| 1
| 19
| 55.4
|
CS(=O)(=O)C1=CCOCC1
|
CS(=O)(=O)C1=CCOCC1
| true
|
CC(C)(C)C1CCCCC1
|
C1=CCOCC1
| 162.21
| 38.3628
| 0.3352
| 3
| 0
| 20
| 43.37
|
CC1=CN=C2N1NSC2=O
|
Cc1cnc2c(=O)s[nH]n12
| false
|
CC1CCC2C(C)CCC12
|
O=c1s[nH]n2ccnc12
| 155.182
| 38.4267
| 0.39252
| 4
| 1
| 15
| 50.16
|
CC(=C)OCC1=CSN=N1
|
C=C(C)OCc1csnn1
| false
|
CC(C)CCC1CCCC1
|
c1csnn1
| 156.21
| 39.512
| 1.5883
| 4
| 0
| 18
| 35.01
|
CS(=O)(=O)NC(C=C)C#C
|
C#CC(C=C)NS(C)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 159.21
| 40.7975
| -0.2766
| 2
| 1
| 19
| 46.17
|
|
CC(C)(C#N)C1=CC=CS1
|
CC(C)(C#N)c1cccs1
| false
|
CCC(C)(C)C1CCCC1
|
c1ccsc1
| 151.234
| 42.958
| 2.54928
| 2
| 0
| 19
| 23.79
|
CCN1C(=C)CNS1(=O)=O
|
C=C1CNS(=O)(=O)N1CC
| false
|
CCC1C(C)CCC1(C)C
|
C=C1CNS(=O)(=O)N1
| 162.214
| 38.4425
| -0.33
| 2
| 1
| 20
| 49.41
|
NC(=S)N1OC(C=C1)C#C
|
C#CC1C=CN(C(N)=S)O1
| false
|
CCC1CCC(C(C)C)C1
|
C1=CNOC1
| 154.194
| 41.4704
| -0.0073
| 2
| 1
| 16
| 38.49
|
CCN(N=C)C(=S)N1CC1
|
C=NN(CC)C(=S)N1CC1
| false
|
CCC(CC)C(C)C1CC1
|
C1CN1
| 157.242
| 46.1
| 0.5244
| 2
| 0
| 21
| 18.61
|
CC1=NSC(CON=C)=C1
|
C=NOCc1cc(C)ns1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 156.21
| 41.189
| 1.58372
| 4
| 0
| 18
| 34.48
|
CNC(=S)NC(C)C=NO
|
CNC(=S)NC(C)C=NO
| true
|
CCCC(C)CC(C)CC
| 161.23
| 44.5339
| -0.0712
| 3
| 3
| 21
| 56.65
|
|
CC(OC1=CSN=N1)C=C
|
C=CC(C)Oc1csnn1
| false
|
CCC(C)CC1CCCC1
|
c1csnn1
| 156.21
| 40.196
| 1.4914
| 4
| 0
| 18
| 35.01
|
ClC1=CSC2=C1CCC=C2
|
Clc1csc2c1CCC=C2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2sccc2CC1
| 170.664
| 46.684
| 3.3609
| 1
| 0
| 17
| 0
|
O=S1(=O)OCC2CC=CN12
|
O=S1(=O)OCC2CC=CN21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)OCC2CC=CN21
| 161.182
| 34.2558
| -0.1506
| 3
| 0
| 17
| 46.61
|
OCC1=C2CC(=O)C2=NS1
|
O=C1Cc2c1nsc2CO
| false
|
CCC1CCC2C(C)CC12
|
O=C1Cc2csnc21
| 155.178
| 36.0713
| 0.3742
| 4
| 1
| 15
| 50.19
|
CC(O)(C=O)C1=CSN=C1
|
CC(O)(C=O)c1cnsc1
| false
|
CCC(C)(C)C1CCCC1
|
c1cnsc1
| 157.194
| 37.7488
| 0.5495
| 4
| 1
| 17
| 50.19
|
S=C1NC2C3CCCC23N1
|
S=C1NC2C3CCCC32N1
| false
|
CC1CC2C3CCCC32C1
|
S=C1NC2C3CCCC32N1
| 154.238
| 42.7294
| 0.3852
| 1
| 2
| 20
| 24.06
|
ON1C=CCC2CN2C1=S
|
ON1C=CCC2CN2C1=S
| true
|
CC1CCCC2CC2C1C
|
S=C1NC=CCC2CN12
| 156.21
| 40.4745
| 0.5641
| 2
| 1
| 18
| 26.48
|
C1C2NCC3=C(SC=N3)C12
|
c1nc2c(s1)C1CC1NC2
| false
|
C1CC2CCC3CC3C2C1
|
c1nc2c(s1)C1CC1NC2
| 152.222
| 40.0997
| 1.1022
| 3
| 1
| 18
| 24.92
|
C=C1C2NC(C=C2)S1(=O)=O
|
C=C1C2C=CC(N2)S1(=O)=O
| false
|
CC1C2CCC(C2)C1(C)C
|
C=C1C2C=CC(N2)S1(=O)=O
| 157.194
| 37.9115
| -0.2174
| 3
| 1
| 17
| 46.17
|
CN1C=C(Cl)C(C#C)=C1C
|
C#Cc1c(Cl)cn(C)c1C
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 153.612
| 43.095
| 1.96822
| 1
| 0
| 18
| 4.93
|
CCC1CCS(=O)(=O)N1C
|
CCC1CCS(=O)(=O)N1C
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CCCN1
| 163.242
| 40.2458
| 0.4303
| 2
| 0
| 23
| 37.38
|
CN1CCC1CS(C)(=O)=O
|
CN1CCC1CS(C)(=O)=O
| true
|
CC1CCC1CC(C)(C)C
|
C1CNC1
| 163.242
| 40.7458
| -0.2649
| 3
| 0
| 23
| 37.38
|
C=CC1CNC(=S)NC1=C
|
C=CC1CNC(=S)NC1=C
| true
|
CCC1CCC(C)CC1C
|
C=C1CCNC(=S)N1
| 154.238
| 46.5634
| 0.78
| 1
| 2
| 20
| 24.06
|
CN1CC1CC1=CC=NS1
|
CN1CC1Cc1ccns1
| false
|
CC1CC1CC1CCCC1
|
c1cc(CC2CN2)sn1
| 154.238
| 42.236
| 0.9996
| 3
| 0
| 20
| 15.9
|
CN1C(=O)SC=C1C(N)=N
|
Cn1c(C(=N)N)csc1=O
| false
|
CC(C)C1CCC(C)C1C
|
O=c1[nH]ccs1
| 157.198
| 40.5761
| -0.26913
| 4
| 2
| 17
| 71.87
|
CC=CC(N)C1=CSN=N1
|
CC=CC(N)c1csnn1
| false
|
CCCC(C)C1CCCC1
|
c1csnn1
| 155.226
| 41.6514
| 1.114
| 4
| 1
| 19
| 51.8
|
CCC=CN(C)C(=S)NN
|
CCC=CN(C)C(=S)NN
| true
|
CCCCC(C)C(C)CC
| 159.258
| 47.1151
| 0.5901
| 2
| 2
| 23
| 41.29
|
|
CC1=CCC2=C1C(N)=CS2
|
CC1=CCc2scc(N)c21
| false
|
CC1CCC2CCC(C)C12
|
C1=Cc2ccsc2C1
| 151.234
| 46.0864
| 2.2897
| 2
| 1
| 19
| 26.02
|
C=CCC=CC1=CC=CS1
|
C=CCC=Cc1cccs1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 150.246
| 48.167
| 3.3374
| 1
| 0
| 20
| 0
|
CCOC1=CC(CN)=CS1
|
CCOc1cc(CN)cs1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 157.238
| 43.3794
| 1.6055
| 3
| 1
| 21
| 35.25
|
CC1=NNC(=S)N2CC2C1
|
CC1=NNC(=S)N2CC2C1
| true
|
CC1CCC(C)C2CC2C1
|
S=C1NN=CCC2CN12
| 155.226
| 43.9537
| 0.3247
| 2
| 1
| 19
| 27.4
|
OS(=O)(=O)C1=NN2CC2C1
|
O=S(=O)(O)C1=NN2CC2C1
| false
|
CC(C)(C)C1CC2CC2C1
|
C1=NN2CC2C1
| 162.17
| 34.0946
| -0.7244
| 4
| 1
| 16
| 69.74
|
CNC(=N)OC1=NSC=C1
|
CNC(=N)Oc1ccsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 157.198
| 39.5284
| 0.67607
| 4
| 2
| 17
| 58
|
CC1=CNC2=C1SC(=O)S2
|
Cc1c[nH]c2sc(=O)sc12
| false
|
CC1CC2CCC(C)C2C1
|
O=c1sc2cc[nH]c2s1
| 171.246
| 45.0597
| 1.95952
| 3
| 1
| 15
| 32.86
|
CC(CC#N)C1=CC=NS1
|
CC(CC#N)c1ccns1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 152.222
| 40.759
| 2.16028
| 3
| 0
| 18
| 36.68
|
CC1=C(O)N=C2SC=CN12
|
Cc1c(O)nc2sccn12
| false
|
CC1CC2CCCC2C1C
|
c1cn2ccsc2n1
| 154.194
| 39.4708
| 1.40982
| 4
| 1
| 16
| 37.53
|
CC1=CCNC2=NSC=C12
|
CC1=CCNc2nscc21
| false
|
CC1CCCC2CCCC12
|
C1=Cc2csnc2NC1
| 152.222
| 44.2547
| 1.9719
| 3
| 1
| 18
| 24.92
|
OCC1=NC=C(S1)C1CO1
|
OCc1ncc(C2CO2)s1
| false
|
CCC1CCC(C2CC2)C1
|
c1ncc(C2CO2)s1
| 157.194
| 36.7298
| 0.7067
| 4
| 1
| 17
| 45.65
|
CN1C=NN=C1S(C)(=O)=O
|
Cn1cnnc1S(C)(=O)=O
| false
|
CC1CCCC1C(C)(C)C
|
c1nnc[nH]1
| 161.186
| 34.1128
| -0.7814
| 5
| 0
| 17
| 64.85
|
CN=C1C=CSN1C1CC1
|
CN=c1ccsn1C1CC1
| false
|
CCC1CCCC1C1CC1
|
N=c1ccsn1C1CC1
| 154.238
| 42.067
| 1.415
| 3
| 0
| 20
| 17.29
|
O=C1COC1C1=CC=CS1
|
O=C1COC1c1cccs1
| false
|
CC1CCC1C1CCCC1
|
O=C1COC1c1cccs1
| 154.19
| 38.019
| 1.3885
| 3
| 0
| 16
| 26.3
|
CCC(OC)C1=CN=NS1
|
CCC(OC)c1cnns1
| false
|
CCC(CC)C1CCCC1
|
c1csnn1
| 158.226
| 39.95
| 1.6356
| 4
| 0
| 20
| 35.01
|
CNCC1=CCS(=O)(=O)O1
|
CNCC1=CCS(=O)(=O)O1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CC=CO1
| 163.198
| 36.8815
| -0.5503
| 4
| 1
| 19
| 55.4
|
C=C1C=CC(C#N)S1(=O)=O
|
C=C1C=CC(C#N)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
C=C1C=CCS1(=O)=O
| 155.178
| 36.6008
| 0.37688
| 3
| 0
| 15
| 57.93
|
CC(=C)OC1=C(N)SN=N1
|
C=C(C)Oc1nnsc1N
| false
|
CC(C)CC1CCCC1C
|
c1csnn1
| 157.198
| 39.7634
| 1.0327
| 5
| 1
| 17
| 61.03
|
CC(C)=NOCS(C)(=O)=O
|
CC(C)=NOCS(C)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 165.214
| 39.5788
| 0.4009
| 4
| 0
| 21
| 55.73
|
|
CC(N)C1=C(O)C(C)=CS1
|
Cc1csc(C(C)N)c1O
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 157.238
| 43.3232
| 1.78182
| 3
| 2
| 21
| 46.25
|
NC1=NC2=C(COC=C2)S1
|
Nc1nc2c(s1)COC=C2
| false
|
CC1CC2CCCCC2C1
|
C1=Cc2ncsc2CO1
| 154.194
| 40.3494
| 1.2262
| 4
| 1
| 16
| 48.14
|
OCCCC(=C)S(O)(=O)=O
|
C=C(CCCO)S(=O)(=O)O
| false
|
CCCCC(C)C(C)(C)C
| 166.198
| 37.0084
| 0.1604
| 3
| 2
| 20
| 74.6
|
|
CC=NNC1COS1(=O)=O
|
CC=NNC1COS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCO1
| 164.186
| 35.9615
| -0.7322
| 5
| 1
| 18
| 67.76
|
C1CC2=C(CCN1)N=NS2
|
C1Cc2nnsc2CCN1
| false
|
C1CCC2CCCC2CC1
|
C1Cc2nnsc2CCN1
| 155.226
| 40.1867
| 0.2263
| 4
| 1
| 19
| 37.81
|
C=CN1CC(=O)NNC1=S
|
C=CN1CC(=O)NNC1=S
| true
|
CCC1CC(C)CCC1C
|
O=C1CNC(=S)NN1
| 157.198
| 40.7794
| -0.6488
| 2
| 2
| 17
| 44.37
|
NCC=CC1=CC=C(O)S1
|
NCC=Cc1ccc(O)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 155.222
| 44.0722
| 1.4256
| 3
| 2
| 19
| 46.25
|
NC(=S)N1NC2(CC2)C=C1
|
NC(=S)N1C=CC2(CC2)N1
| false
|
CC(C)C1CCC2(CC2)C1
|
C1=CC2(CC2)NN1
| 155.226
| 42.8651
| 0.0965
| 2
| 2
| 19
| 41.29
|
C1NCC1N=C1SNC=C1
|
c1cc(=NC2CNC2)s[nH]1
| false
|
C1CCC(CC2CCC2)C1
|
c1cc(=NC2CNC2)s[nH]1
| 155.226
| 40.8904
| -0.0513
| 3
| 2
| 19
| 40.18
|
CN(C)C1=C(C)SC(C)=N1
|
Cc1nc(N(C)C)c(C)s1
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cscn1
| 156.254
| 45.915
| 1.82594
| 3
| 0
| 22
| 16.13
|
CN(C(=C)C=C)C(=S)NN
|
C=CC(=C)N(C)C(=S)NN
| false
|
CCC(C)C(C)C(C)CC
| 157.242
| 47.0211
| 0.3661
| 2
| 2
| 21
| 41.29
|
|
CCC1=C(C)C(OC)=CS1
|
CCc1scc(OC)c1C
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 156.25
| 44.986
| 2.62752
| 2
| 0
| 22
| 9.23
|
CS(=O)(=O)OCC(O)C=C
|
C=CC(O)COS(C)(=O)=O
| false
|
CCC(C)CCC(C)(C)C
| 166.198
| 36.9996
| -0.4905
| 4
| 1
| 20
| 63.6
|
|
CC1(CCCO1)S(C)(=O)=O
|
CC1(S(C)(=O)=O)CCCO1
| false
|
CC(C)(C)C1(C)CCCC1
|
C1CCOC1
| 164.226
| 38.4348
| 0.5576
| 3
| 0
| 22
| 43.37
|
CN(C)C1=CC=C(S1)C#C
|
C#Cc1ccc(N(C)C)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 151.234
| 46.581
| 1.7954
| 2
| 0
| 19
| 3.24
|
CC1NC1C1=CN=C(C)S1
|
Cc1ncc(C2NC2C)s1
| false
|
CC1CCC(C2CC2C)C1
|
c1ncc(C2CN2)s1
| 154.238
| 42.1897
| 1.48432
| 3
| 1
| 20
| 34.83
|
CN=CN=C1ONC=C1Cl
|
CN=CN=c1o[nH]cc1Cl
| false
|
CCCCC1CCCC1C
|
N=c1cc[nH]o1
| 159.576
| 38.0477
| 0.8199
| 2
| 1
| 16
| 53.65
|
CC12CC1S(=O)(=O)N(O)C2
|
CC12CC1S(=O)(=O)N(O)C2
| true
|
CC1CC2(C)CC2C1(C)C
|
O=S1(=O)NCC2CC21
| 163.198
| 33.9243
| -0.2004
| 3
| 1
| 19
| 57.61
|
ClC1=C(ON=C1)C(=C)C#C
|
C#CC(=C)c1oncc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1cnoc1
| 153.568
| 39.38
| 1.9744
| 2
| 0
| 14
| 26.03
|
CC(C)C=NOS(C)(=O)=O
|
CC(C)C=NOS(C)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 165.214
| 39.2588
| 0.6044
| 4
| 0
| 21
| 55.73
|
|
CC(C1CN1)C1=CC=NS1
|
CC(c1ccns1)C1CN1
| false
|
CC(C1CCCC1)C1CC1
|
c1cc(CC2CN2)sn1
| 154.238
| 42.3197
| 1.2184
| 3
| 1
| 20
| 34.83
|
CC(=C)CC(N)S(N)(=O)=O
|
C=C(C)CC(N)S(N)(=O)=O
| false
|
CC(C)CC(C)C(C)(C)C
| 164.23
| 40.5136
| -0.4741
| 3
| 2
| 22
| 86.18
|
|
CNCC(O)C1=CSC=N1
|
CNCC(O)c1cscn1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 158.226
| 41.0005
| 0.3959
| 4
| 2
| 20
| 45.15
|
N#CC1=CCC2=C1SN=C2
|
N#CC1=CCc2cnsc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2sncc2C1
| 148.19
| 39.408
| 1.60618
| 3
| 0
| 14
| 36.68
|
OCC(=C)C(=C)S(O)(=O)=O
|
C=C(CO)C(=C)S(=O)(=O)O
| false
|
CCC(C)C(C)C(C)(C)C
| 164.182
| 36.9144
| -0.0636
| 3
| 2
| 18
| 74.6
|
|
CC1OC2=C(SC=C2)C1=C
|
C=C1c2sccc2OC1C
| false
|
CC1CC2CCCC2C1C
|
C=C1COc2ccsc21
| 152.218
| 43.443
| 2.5422
| 2
| 0
| 18
| 9.23
|
ON1C(=C)CCCS1(=O)=O
|
C=C1CCCS(=O)(=O)N1O
| false
|
CC1CCCC(C)(C)C1C
|
C=C1CCCS(=O)(=O)N1
| 163.198
| 35.7863
| 0.3149
| 3
| 1
| 19
| 57.61
|
CS(=O)(=O)CC(=O)C1CO1
|
CS(=O)(=O)CC(=O)C1CO1
| true
|
CC(CC(C)(C)C)C1CC1
|
C1CO1
| 164.182
| 34.4578
| -1.0011
| 4
| 0
| 18
| 63.74
|
CC1C2C(C)NNC(=S)N12
|
CC1NNC(=S)N2C(C)C12
| false
|
CC1CCC(C)C2C(C)C12
|
S=C1NNCC2CN12
| 157.242
| 43.4204
| -0.1597
| 2
| 2
| 21
| 27.07
|
CC(=C)C1=C(SN=C1)C=O
|
C=C(C)c1cnsc1C=O
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 153.206
| 42.2095
| 1.9887
| 3
| 0
| 17
| 29.96
|
CNCC1=C(O)SC=C1Cl
|
CNCc1c(Cl)csc1O
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 177.656
| 43.7575
| 1.8265
| 3
| 2
| 18
| 32.26
|
CN1C(CCN)CNC1=S
|
CN1C(=S)NCC1CCN
| false
|
CCCC1CCC(C)C1C
|
S=C1NCCN1
| 159.258
| 45.8231
| -0.4763
| 2
| 2
| 23
| 41.29
|
C=C1OC=COCS1(=O)=O
|
C=C1OC=COCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
C=C1OC=COCS1(=O)=O
| 162.166
| 34.2368
| 0.3479
| 4
| 0
| 16
| 52.6
|
CNC1(C)C(C)OS1(=O)=O
|
CNC1(C)C(C)OS1(=O)=O
| true
|
CCC1(C)C(C)CC1(C)C
|
O=S1(=O)CCO1
| 165.214
| 36.9315
| -0.3295
| 4
| 1
| 21
| 55.4
|
CC(O)(C=C)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(C)(O)C=C
| false
|
CCC(C)(C)C(C)(C)CC
| 160.194
| 38.5736
| -0.1136
| 3
| 1
| 18
| 54.37
|
|
O=CC1=NC2=C(CC=C2)S1
|
O=Cc1nc2c(s1)CC=C2
| false
|
CCC1CC2CCCC2C1
|
C1=Cc2ncsc2C1
| 151.19
| 40.2395
| 1.5249
| 3
| 0
| 15
| 29.96
|
CC(C)(O)S(=O)(=O)C1CC1
|
CC(C)(O)S(=O)(=O)C1CC1
| true
|
CC(C)(C)C(C)(C)C1CC1
|
C1CC1
| 164.226
| 38.2396
| 0.292
| 3
| 1
| 22
| 54.37
|
O1C=NN=C1C1=CSC=N1
|
c1nnc(-c2cscn2)o1
| false
|
C1CCC(C2CCCC2)C1
|
c1nnc(-c2cscn2)o1
| 153.166
| 35.406
| 1.1931
| 5
| 0
| 13
| 51.81
|
CNC1=C(N)C(Cl)=C(N)O1
|
CNc1oc(N)c(Cl)c1N
| false
|
CCC1CC(C)C(C)C1C
|
c1ccoc1
| 161.592
| 42.0895
| 1.1391
| 4
| 3
| 18
| 77.21
|
CNC(C=C)C1=NSN=C1
|
C=CC(NC)c1cnsn1
| false
|
CCC(CC)C1CCCC1
|
c1cnsn1
| 155.226
| 41.9067
| 0.9846
| 4
| 1
| 19
| 37.81
|
CCN(NC1CC1)C(N)=S
|
CCN(NC1CC1)C(N)=S
| true
|
CCC(CC1CC1)C(C)C
|
C1CC1
| 159.258
| 45.3231
| 0.2189
| 2
| 2
| 23
| 41.29
|
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