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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=CC=C(CON=C)S1
|
C=NOCc1ccc(O)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 157.194
| 40.3218
| 1.5859
| 4
| 1
| 17
| 41.82
|
N=CN1SC(=CC1=O)C#C
|
C#Cc1cc(=O)n(C=N)s1
| false
|
CCC1CC(C)C(CC)C1
|
O=c1ccs[nH]1
| 152.178
| 40.6957
| 0.34627
| 4
| 1
| 14
| 45.85
|
CC1NCS(=O)(=O)C=C1N
|
CC1NCS(=O)(=O)C=C1N
| true
|
CC1CCC(C)(C)CC1C
|
O=S1(=O)C=CCNC1
| 162.214
| 38.6549
| -0.8495
| 4
| 2
| 20
| 72.19
|
C=CC=NN=C1NC=CS1
|
C=CC=NN=c1[nH]ccs1
| false
|
CCCCCC1CCCC1
|
N=c1[nH]ccs1
| 153.21
| 42.9217
| 1.1487
| 3
| 1
| 17
| 40.51
|
CC1=CSC=C1ONC=O
|
Cc1cscc1ONC=O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 157.194
| 38.8837
| 1.09632
| 3
| 1
| 17
| 38.33
|
CCC(ON=C)S(N)(=O)=O
|
C=NOC(CC)S(N)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 166.202
| 37.8202
| -0.3568
| 4
| 1
| 20
| 81.75
|
|
CC(C)(O)C1=CSC(=N)N1
|
CC(C)(O)c1csc(=N)[nH]1
| false
|
CC1CCC(C(C)(C)C)C1
|
N=c1[nH]ccs1
| 158.226
| 39.7692
| 0.78307
| 3
| 3
| 20
| 59.87
|
COC1=CCNNS1(=O)=O
|
COC1=CCNNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)C=CCNN1
| 164.186
| 35.1502
| -1.0882
| 4
| 2
| 18
| 67.43
|
CCC(NN=C)S(N)(=O)=O
|
C=NNC(CC)S(N)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 165.218
| 39.8709
| -0.7838
| 4
| 2
| 21
| 84.55
|
|
CS(=O)(=O)CC#CCC=O
|
CS(=O)(=O)CC#CCC=O
| true
|
CCCCCCC(C)(C)C
| 160.194
| 38.1678
| -0.3766
| 3
| 0
| 18
| 51.21
|
|
CCC(CC)C1=NN=NS1
|
CCC(CC)c1nnns1
| false
|
CCC(CC)C1CCCC1
|
c1nnns1
| 157.242
| 41.027
| 1.8367
| 4
| 0
| 21
| 38.67
|
CC1=C(NSC1=N)C(N)=O
|
Cc1c(C(N)=O)[nH]sc1=N
| false
|
CC(C)C1CCC(C)C1C
|
N=c1cc[nH]s1
| 157.198
| 37.7793
| -0.03701
| 3
| 3
| 17
| 82.73
|
CC1=C(O)SC=C1CC#C
|
C#CCc1csc(O)c1C
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 152.218
| 43.2578
| 1.93782
| 2
| 1
| 18
| 20.23
|
O=C1SNC2=C1C1OC1C2
|
O=c1s[nH]c2c1C1OC1C2
| false
|
CC1CCC2CC3CC3C12
|
O=c1s[nH]c2c1C1OC1C2
| 155.178
| 36.2577
| 0.4324
| 3
| 1
| 15
| 45.39
|
CC(=C)ON1N=CSC1=N
|
C=C(C)On1ncsc1=N
| false
|
CC(C)CC1CCCC1C
|
N=c1[nH]ncs1
| 157.198
| 37.3527
| 0.38627
| 5
| 1
| 17
| 50.9
|
ON1C(=S)NC(=N)C11CC1
|
N=C1NC(=S)N(O)C12CC2
| false
|
CC1CC(C)C2(CC2)C1C
|
N=C1NC(=S)NC12CC2
| 157.198
| 39.0509
| 0.07557
| 3
| 3
| 17
| 59.35
|
CNC1=CC(Cl)=C(NC)N1
|
CNc1cc(Cl)c(NC)[nH]1
| false
|
CCC1CC(C)C(CC)C1
|
c1cc[nH]c1
| 159.62
| 44.8961
| 1.7515
| 2
| 3
| 20
| 39.85
|
NC1=C(CNC=N)SC=C1
|
N=CNCc1sccc1N
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 155.226
| 44.3548
| 1.02697
| 3
| 3
| 19
| 61.9
|
N=C1N2C=CSC2=NC1=O
|
N=C1C(=O)N=C2SC=CN12
| false
|
CC1CC2CCCC2C1C
|
N=C1C(=O)N=C2SC=CN12
| 153.166
| 38.7387
| 0.37987
| 3
| 1
| 13
| 56.52
|
CN1CC2(CO2)CNC1=S
|
CN1CC2(CNC1=S)CO2
| false
|
CC1CCC2(CC2)CC1C
|
S=C1NCC2(CN1)CO2
| 158.226
| 41.9137
| -0.4247
| 2
| 1
| 20
| 27.8
|
O=CNC1=C2CCC2=CS1
|
O=CNc1scc2c1CC2
| false
|
CCCC1CCC2CCC12
|
c1scc2c1CC2
| 153.206
| 41.4137
| 1.415
| 2
| 1
| 17
| 29.1
|
O=C1C=NSN1N=CC#C
|
C#CC=Nn1sncc1=O
| false
|
CCCCC1CCCC1C
|
O=c1cns[nH]1
| 153.166
| 39.097
| -0.2281
| 5
| 0
| 13
| 47.25
|
CN1C=C(C)C2=C1SC=C2
|
Cc1cn(C)c2sccc12
| false
|
CC1CC(C)C2CCCC12
|
c1cc2ccsc2[nH]1
| 151.234
| 45.533
| 2.54822
| 2
| 0
| 19
| 4.93
|
C=C(C#C)S(=O)(=O)NC=O
|
C#CC(=C)S(=O)(=O)NC=O
| false
|
CCCC(C)(C)C(C)CC
| 159.166
| 36.0925
| -0.7909
| 3
| 1
| 15
| 63.24
|
|
CNC(NC(N)=S)=CC=O
|
CNC(=CC=O)NC(N)=S
| false
|
CCCC(CC)CC(C)C
| 159.214
| 43.1278
| -0.9207
| 3
| 3
| 19
| 67.15
|
|
CS(=O)(=O)C1=CC(O)=CO1
|
CS(=O)(=O)c1cc(O)co1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1ccoc1
| 162.166
| 33.4826
| 0.3887
| 4
| 1
| 16
| 67.51
|
OC1CCNC(=S)NC1=C
|
C=C1NC(=S)NCCC1O
| false
|
CC1CCCC(C)C(C)C1
|
C=C1CCCNC(=S)N1
| 158.226
| 43.5002
| -0.2712
| 2
| 3
| 20
| 44.29
|
COS(=O)(=O)C1=CC=CN1
|
COS(=O)(=O)c1ccc[nH]1
| false
|
CCC(C)(C)C1CCCC1
|
c1cc[nH]c1
| 161.182
| 34.9875
| 0.3498
| 3
| 1
| 17
| 59.16
|
CC(=C)C(C=C)S(C)(=O)=O
|
C=CC(C(=C)C)S(C)(=O)=O
| false
|
CCC(C(C)C)C(C)(C)C
| 160.238
| 43.6428
| 1.1617
| 2
| 0
| 22
| 34.14
|
|
CC(O)S(=O)(=O)C1CCC1
|
CC(O)S(=O)(=O)C1CCC1
| true
|
CC(C)C(C)(C)C1CCC1
|
C1CCC1
| 164.226
| 38.2396
| 0.292
| 3
| 1
| 22
| 54.37
|
CC1NC11CNNS1(=O)=O
|
CC1NC12CNNS2(=O)=O
| false
|
CC1CC12CCCC2(C)C
|
O=S1(=O)NNCC12CN2
| 163.202
| 35.3869
| -1.888
| 4
| 3
| 19
| 80.14
|
NCCOCC1=NC=NS1
|
NCCOCc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 159.214
| 38.6194
| 0.0134
| 5
| 1
| 19
| 61.03
|
CC1=C(SC(=N)N1)N1CC1
|
Cc1[nH]c(=N)sc1N1CC1
| false
|
CC1CC(C)C(C2CC2)C1
|
N=c1[nH]cc(N2CC2)s1
| 155.226
| 41.4744
| 0.68409
| 3
| 2
| 19
| 42.65
|
CN1SC(CC=C)=CC1=O
|
C=CCc1cc(=O)n(C)s1
| false
|
CCCC1CC(C)C(C)C1
|
O=c1ccs[nH]1
| 155.222
| 43.461
| 1.1753
| 3
| 0
| 19
| 22
|
CN=C1NC=C(S1)[N+]([O-])=O
|
CN=c1[nH]cc([N+](=O)[O-])s1
| false
|
CCC1CCC(C(C)C)C1
|
N=c1[nH]ccs1
| 159.17
| 36.8111
| 0.5149
| 4
| 1
| 15
| 71.29
|
CC(=C)CC1CS(=O)(=O)N1
|
C=C(C)CC1CS(=O)(=O)N1
| false
|
CC(C)CC1CC(C)(C)C1
|
O=S1(=O)CCN1
| 161.226
| 40.1415
| 0.2542
| 2
| 1
| 21
| 46.17
|
CC1=C(CCC=C)SC=C1
|
C=CCCc1sccc1C
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 152.262
| 47.574
| 3.17512
| 1
| 0
| 22
| 0
|
COC1=CN=C2C=CSN12
|
COc1cnc2ccsn12
| false
|
CCC1CCC2CCCC12
|
c1cn2sccc2n1
| 154.194
| 39.621
| 1.4044
| 4
| 0
| 16
| 26.53
|
C1CC(=CO1)C1=NSN=C1
|
C1=C(c2cnsn2)CCO1
| false
|
C1CCC(C2CCCC2)C1
|
C1=C(c2cnsn2)CCO1
| 154.194
| 38.455
| 1.2993
| 4
| 0
| 16
| 35.01
|
CNC1=C(CN)SN=C1C
|
CNc1c(C)nsc1CN
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 157.242
| 44.2891
| 0.95192
| 4
| 2
| 21
| 50.94
|
CC1(CC1C#C)S(C)(=O)=O
|
C#CC1CC1(C)S(C)(=O)=O
| false
|
CCC1CC1(C)C(C)(C)C
|
C1CC1
| 158.222
| 40.1888
| 0.4428
| 2
| 0
| 20
| 34.14
|
CS(=O)(=O)NOCCC=C
|
C=CCCONS(C)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 165.214
| 38.7455
| 0.0433
| 3
| 1
| 21
| 55.4
|
|
CNC=C1C=NOS1(=O)=O
|
CNC=C1C=NOS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
C=C1C=NOS1(=O)=O
| 162.17
| 35.6395
| -0.607
| 5
| 1
| 16
| 67.76
|
CN1C(C)=NC2=CSC=C12
|
Cc1nc2cscc2n1C
| false
|
CC1CC2CCCC2C1C
|
c1nc2cscc2[nH]1
| 152.222
| 43.328
| 1.94322
| 3
| 0
| 18
| 17.82
|
CCNC1CNNS1(=O)=O
|
CCNC1CNNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCNN1
| 165.218
| 37.5229
| -1.6404
| 4
| 3
| 21
| 70.23
|
CCC1(CCS1(=O)=O)NC
|
CCC1(NC)CCS1(=O)=O
| false
|
CCC1(CC)CCC1(C)C
|
O=S1(=O)CCC1
| 163.242
| 40.4855
| 0.1306
| 3
| 1
| 23
| 46.17
|
O=CC12CC(C1)OS2(=O)=O
|
O=CC12CC(C1)OS2(=O)=O
| true
|
CCC12CC(CC1(C)C)C2
|
O=S1(=O)OC2CC1C2
| 162.166
| 31.8218
| -0.5535
| 4
| 0
| 16
| 60.44
|
NC=C1C(=O)CCS1(=O)=O
|
NC=C1C(=O)CCS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
C=C1C(=O)CCS1(=O)=O
| 161.182
| 35.6812
| -0.8259
| 4
| 1
| 17
| 77.23
|
CC(N)C#CC1=CSN=C1
|
CC(N)C#Cc1cnsc1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 152.222
| 42.6414
| 0.8418
| 3
| 1
| 18
| 38.91
|
CNC1=NSC(CO)=C1C
|
CNc1nsc(CO)c1C
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 158.226
| 42.3205
| 0.98552
| 4
| 2
| 20
| 45.15
|
ON=C1CS(=O)(=O)NC=C1
|
O=S1(=O)CC(=NO)C=CN1
| false
|
CCC1CCCC(C)(C)C1
|
N=C1C=CNS(=O)(=O)C1
| 162.17
| 35.284
| -0.7367
| 4
| 2
| 16
| 78.76
|
CC(=C)C1=NC=NC=C1Cl
|
C=C(C)c1ncncc1Cl
| false
|
CC(C)C1CCCCC1C
|
c1cncnc1
| 154.6
| 41.75
| 2.1631
| 2
| 0
| 17
| 25.78
|
CS(=O)(=O)CCOCC=O
|
CS(=O)(=O)CCOCC=O
| true
|
CCCCCCC(C)(C)C
| 166.198
| 36.5938
| -0.7535
| 4
| 0
| 20
| 60.44
|
|
NCC1=CC(C=NO)=CS1
|
NCc1cc(C=NO)cs1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 156.21
| 41.5909
| 1.0149
| 4
| 2
| 18
| 58.61
|
CNC(=S)NC(=N)CC=O
|
CNC(=S)NC(=N)CC=O
| true
|
CCCC(C)CC(C)CC
| 159.214
| 43.2011
| -0.35343
| 3
| 3
| 19
| 64.98
|
|
C#CC=CCC1=CN=CS1
|
C#CC=CCc1cncs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 149.218
| 43.791
| 1.875
| 2
| 0
| 17
| 12.89
|
CC(=NO)C1CNC(=S)N1
|
CC(=NO)C1CNC(=S)N1
| true
|
CCC(C)C1CCC(C)C1
|
S=C1NCCN1
| 159.214
| 42.4199
| -0.3172
| 3
| 3
| 19
| 56.65
|
CC1OS(=O)(=O)C(C)C1N
|
CC1OS(=O)(=O)C(C)C1N
| true
|
CC1CC(C)(C)C(C)C1C
|
O=S1(=O)CCCO1
| 165.214
| 36.9042
| -0.5493
| 4
| 1
| 21
| 69.39
|
OC1C=CCC2=C1SC=N2
|
OC1C=CCc2ncsc21
| false
|
CC1CCCC2CCCC12
|
C1=CCc2scnc2C1
| 153.206
| 39.9178
| 1.2888
| 3
| 1
| 17
| 33.12
|
CC1=NC(=N)S(=O)(=O)C1=O
|
CC1=NC(=N)S(=O)(=O)C1=O
| true
|
CC1CC(C)C(C)(C)C1C
|
N=C1N=CC(=O)S1(=O)=O
| 160.154
| 34.7625
| -0.66293
| 4
| 1
| 14
| 87.42
|
CN=C1SN2OCCC2=N1
|
CN=c1nc2n(s1)OCC2
| false
|
CCC1CC2CCCC2C1
|
N=c1nc2n(s1)OCC2
| 157.198
| 36.742
| -0.5402
| 5
| 0
| 17
| 39.41
|
C=CC1NC(=S)NC11CC1
|
C=CC1NC(=S)NC12CC2
| false
|
CCC1CC(C)CC12CC2
|
S=C1NCC2(CC2)N1
| 154.238
| 44.8194
| 0.5513
| 1
| 2
| 20
| 24.06
|
CCNC1=C(SC=N1)C#N
|
CCNc1ncsc1C#N
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 153.21
| 40.9927
| 1.44658
| 4
| 1
| 17
| 48.71
|
COC1=CC(C)=C(S1)C#C
|
C#Cc1sc(OC)cc1C
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 152.218
| 43.543
| 2.04642
| 2
| 0
| 18
| 9.23
|
CC1=C(Cl)C2=C(N1)N=CO2
|
Cc1[nH]c2ncoc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2ocnc2[nH]1
| 156.572
| 38.1067
| 2.11772
| 2
| 1
| 15
| 41.82
|
CC=C(C=C)S(=O)(=O)C=O
|
C=CC(=CC)S(=O)(=O)C=O
| false
|
CCC(CC)C(C)(C)CC
| 160.194
| 39.6243
| 0.6812
| 3
| 0
| 18
| 51.21
|
|
C=CCC1=NN=C(S1)C=C
|
C=CCc1nnc(C=C)s1
| false
|
CCCC1CCC(CC)C1
|
c1nncs1
| 152.222
| 43.901
| 1.9096
| 3
| 0
| 18
| 25.78
|
ON1C=CCC(=N)NC1=S
|
N=C1CC=CN(O)C(=S)N1
| false
|
CC1CCCC(C)C(C)C1
|
N=C1CC=CNC(=S)N1
| 157.198
| 40.8429
| 0.44677
| 3
| 3
| 17
| 59.35
|
OCC1NC(C=C)S1(=O)=O
|
C=CC1NC(CO)S1(=O)=O
| false
|
CCC1CC(CC)C1(C)C
|
O=S1(=O)CNC1
| 163.198
| 36.9143
| -1.1651
| 4
| 2
| 19
| 66.4
|
CC(CN)C1CS(=O)(=O)O1
|
CC(CN)C1CS(=O)(=O)O1
| true
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CCO1
| 165.214
| 36.8782
| -0.6902
| 4
| 1
| 21
| 69.39
|
O=C1SNC2=C1N=NC=C2
|
O=c1s[nH]c2ccnnc12
| false
|
CC1CCC2CCCCC12
|
O=c1s[nH]c2ccnnc12
| 153.166
| 38.0357
| 0.3796
| 4
| 1
| 13
| 58.64
|
CC1=CCC=NNC(=S)N1
|
CC1=CCC=NNC(=S)N1
| true
|
CC1CCCCCC(C)C1
|
S=C1NC=CCC=NN1
| 155.226
| 45.7354
| 0.7438
| 2
| 2
| 19
| 36.42
|
COC1=NN=C(C)C=C1Cl
|
COc1nnc(C)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
c1ccnnc1
| 158.588
| 38.331
| 1.44702
| 3
| 0
| 17
| 35.01
|
CC1=CC(COC=C)=CS1
|
C=COCc1csc(C)c1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 154.234
| 44.042
| 2.71662
| 2
| 0
| 20
| 9.23
|
CC(=O)CC1=CSN=C1C
|
CC(=O)Cc1csnc1C
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 155.222
| 41.236
| 1.58302
| 3
| 0
| 19
| 29.96
|
NC1=CN2C=CCC2=C1Cl
|
Nc1cn2c(c1Cl)CC=C2
| false
|
CC1CC2CCCC2C1C
|
C1=Cn2cccc2C1
| 154.6
| 42.8884
| 1.7505
| 2
| 1
| 17
| 30.95
|
COC1=CSC(=C1)C(N)=N
|
COc1csc(C(=N)N)c1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 156.21
| 41.8871
| 1.04077
| 3
| 2
| 18
| 59.1
|
CC1N2CC2COS1(=O)=O
|
CC1N2CC2COS1(=O)=O
| true
|
CC1C2CC2CCC1(C)C
|
O=S1(=O)CN2CC2CO1
| 163.198
| 34.8278
| -0.6234
| 4
| 0
| 19
| 46.38
|
CC1=COC2=C1NSC2=N
|
Cc1coc2c(=N)s[nH]c12
| false
|
CC1CCC2C(C)CCC12
|
N=c1s[nH]c2ccoc12
| 154.194
| 39.0334
| 1.61029
| 3
| 2
| 16
| 52.78
|
CNC(=S)NOC1CCC1
|
CNC(=S)NOC1CCC1
| true
|
CCC(C)CCC1CCC1
|
C1CCC1
| 160.242
| 43.5174
| 0.5644
| 2
| 2
| 22
| 33.29
|
CC1=C(N)C(=O)N(S1)C=C
|
C=Cn1sc(C)c(N)c1=O
| false
|
CCC1CC(C)C(C)C1C
|
O=c1ccs[nH]1
| 156.21
| 44.1154
| 0.90092
| 4
| 1
| 18
| 48.02
|
CNC(=S)NC(CN)CO
|
CNC(=S)NC(CN)CO
| true
|
CCC(C)CC(CC)CC
| 163.246
| 44.7216
| -1.6001
| 3
| 4
| 23
| 70.31
|
|
CCCN1C=C(C)SC1=O
|
CCCn1cc(C)sc1=O
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 157.238
| 43.607
| 1.62822
| 3
| 0
| 21
| 22
|
CCN1CC2=C(O)SN=C12
|
CCN1Cc2c1nsc2O
| false
|
CCC1CC2C(C)CCC12
|
c1snc2c1CN2
| 156.21
| 40.5028
| 1.1886
| 4
| 1
| 18
| 36.36
|
CCN=C1N=CSN1C=C
|
C=Cn1scnc1=NCC
| false
|
CCCC1CCCC1CC
|
N=c1ncs[nH]1
| 155.226
| 42.595
| 0.9657
| 4
| 0
| 19
| 30.18
|
CNC1=C(OC=C)N=NS1
|
C=COc1nnsc1NC
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 157.198
| 40.2807
| 1.1021
| 5
| 1
| 17
| 47.04
|
COCC(=N)NS(C)(=O)=O
|
COCC(=N)NS(C)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 166.202
| 37.5822
| -0.84073
| 4
| 2
| 20
| 79.25
|
|
CC(O)C1=CSC(N)=C1C
|
Cc1c(C(C)O)csc1N
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 157.238
| 44.1022
| 1.69202
| 3
| 2
| 21
| 46.25
|
NN1C=C(Cl)C2=C1CCO2
|
Nn1cc(Cl)c2c1CCO2
| false
|
CC1CC(C)C2CCCC12
|
c1cc2c([nH]1)CCO2
| 158.588
| 38.7914
| 0.7902
| 3
| 1
| 17
| 40.18
|
O=S1(=O)CNCC1CC#N
|
N#CCC1CNCS1(=O)=O
| false
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCNC1
| 160.198
| 35.8075
| -0.75582
| 4
| 1
| 18
| 69.96
|
CC(NC(=S)N(C)C)C=C
|
C=CC(C)NC(=S)N(C)C
| false
|
CCC(C)CC(C)C(C)C
| 158.27
| 49.0797
| 0.997
| 1
| 1
| 24
| 15.27
|
|
NN1C(=C)C=CNS1(=O)=O
|
C=C1C=CNS(=O)(=O)N1N
| false
|
CC1CCCC(C)(C)C1C
|
C=C1C=CNS(=O)(=O)N1
| 161.186
| 36.3619
| -0.9625
| 3
| 2
| 17
| 75.43
|
O=NC=C1C=CNS1(=O)=O
|
O=NC=C1C=CNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
C=C1C=CNS1(=O)=O
| 160.154
| 35.0735
| 0.0409
| 4
| 1
| 14
| 75.6
|
CN1C2(CC2)CCS1(=O)=O
|
CN1C2(CC2)CCS1(=O)=O
| true
|
CC1C(C)(C)CCC12CC2
|
O=S1(=O)CCC2(CC2)N1
| 161.226
| 38.1318
| 0.1843
| 2
| 0
| 21
| 37.38
|
NC=NCC=CS(O)(=O)=O
|
NC=NCC=CS(=O)(=O)O
| false
|
CCCCCCC(C)(C)C
| 164.186
| 38.235
| -0.6251
| 3
| 2
| 18
| 92.75
|
|
O=CC=CC1=CSC(=O)N1
|
O=CC=Cc1csc(=O)[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 155.178
| 40.0377
| 0.6485
| 3
| 1
| 15
| 49.93
|
OCS(=O)(=O)C=CC1CN1
|
O=S(=O)(C=CC1CN1)CO
| false
|
CCC(C)(C)CCC1CC1
|
C1CN1
| 163.198
| 36.9363
| -1.1635
| 4
| 2
| 19
| 76.31
|
C1OCC(=C1)C1=NC=NS1
|
C1=C(c2ncns2)COC1
| false
|
C1CCC(C2CCCC2)C1
|
C1=C(c2ncns2)COC1
| 154.194
| 38.705
| 0.9517
| 4
| 0
| 16
| 35.01
|
CC1=CC(NCC=C)=CS1
|
C=CCNc1csc(C)c1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 153.25
| 47.7427
| 2.65442
| 2
| 1
| 21
| 12.03
|
ON1C=CCN(N=C)C1=S
|
C=NN1CC=CN(O)C1=S
| false
|
CCC1CCCC(C)C1C
|
S=C1NC=CCN1
| 157.198
| 41.6185
| 0.4074
| 3
| 1
| 17
| 39.07
|
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