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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1=C(CO)SC(N)=C1
|
CNc1cc(N)sc1CO
| false
|
CCC1CC(C)CC1CC
|
c1ccsc1
| 158.226
| 44.2009
| 0.8643
| 4
| 3
| 20
| 58.28
|
CC1=CCNC(=S)NC1=N
|
CC1=CCNC(=S)NC1=N
| true
|
CC1CCCC(C)C(C)C1
|
N=C1C=CCNC(=S)N1
| 155.226
| 45.2201
| 0.38767
| 2
| 3
| 19
| 47.91
|
O=CC1CC2=C(N1)SN=N2
|
O=CC1Cc2nnsc2N1
| false
|
CCC1CC2CCCC2C1
|
C1Cc2nnsc2N1
| 155.182
| 37.0877
| 0.0736
| 5
| 1
| 15
| 54.88
|
CC1CS(=O)(=O)OC2CC12
|
CC1CS(=O)(=O)OC2CC12
| true
|
CC1CC(C)(C)CC2CC12
|
O=S1(=O)CCC2CC2O1
| 162.21
| 35.9308
| 0.371
| 3
| 0
| 20
| 43.37
|
C=C1NC(=O)C2=C1SC=C2
|
C=C1NC(=O)c2ccsc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1NC(=O)c2ccsc21
| 151.19
| 40.8192
| 1.4622
| 2
| 1
| 15
| 29.1
|
CC(=C)C1=C(CO)C=CS1
|
C=C(C)c1sccc1CO
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 154.234
| 44.9498
| 2.2735
| 2
| 1
| 20
| 20.23
|
C=CC1=C(C=O)C(=N)SN1
|
C=Cc1[nH]sc(=N)c1C=O
| false
|
CCC1CCC(C)C1CC
|
N=c1cc[nH]s1
| 154.194
| 40.0029
| 1.01117
| 3
| 2
| 16
| 56.71
|
CC1=NNCC2=C1SC=C2
|
CC1=NNCc2ccsc21
| false
|
CC1CCCC2CCCC12
|
C1=NNCc2ccsc21
| 152.222
| 43.3697
| 1.5753
| 3
| 1
| 18
| 24.39
|
CC=CCCCS(N)(=O)=O
|
CC=CCCCS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 163.242
| 42.0222
| 0.6312
| 2
| 1
| 23
| 60.16
|
|
CN1OC(=NN)C(Cl)=C1C
|
Cc1c(Cl)c(=NN)on1C
| false
|
CCC1CC(C)C(C)C1C
|
N=c1cc[nH]o1
| 161.592
| 37.1764
| 0.35432
| 4
| 1
| 18
| 56.45
|
C=CC(=O)NC1=NC=NS1
|
C=CC(=O)Nc1ncns1
| false
|
CCC(C)CC1CCCC1
|
c1ncsn1
| 155.182
| 38.7357
| 0.6626
| 4
| 1
| 15
| 54.88
|
NCC(=C)C1=NC=C(N)S1
|
C=C(CN)c1ncc(N)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 155.226
| 44.6148
| 0.6972
| 4
| 2
| 19
| 64.93
|
NC(=O)C1=NSN=C1C#C
|
C#Cc1nsnc1C(N)=O
| false
|
CCC1CCCC1C(C)C
|
c1cnsn1
| 153.166
| 36.3619
| -0.3817
| 4
| 1
| 13
| 68.87
|
CC(CCCN)NC(N)=S
|
CC(CCCN)NC(N)=S
| true
|
CCCCC(C)CC(C)C
| 161.274
| 47.6715
| -0.053
| 2
| 3
| 25
| 64.07
|
|
CC1=CS(=O)(=O)NC1=NN
|
CC1=CS(=O)(=O)NC1=NN
| true
|
CCC1CC(C)(C)CC1C
|
N=C1C=CS(=O)(=O)N1
| 161.186
| 37.4349
| -0.9046
| 4
| 2
| 17
| 84.55
|
CNC1=C(O)SC(N)=C1N
|
CNc1c(O)sc(N)c1N
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 159.214
| 44.3553
| 0.6598
| 5
| 4
| 19
| 84.3
|
CC1C(C)C1(C)S(O)(=O)=O
|
CC1C(C)C1(C)S(=O)(=O)O
| false
|
CC1C(C)C1(C)C(C)(C)C
|
C1CC1
| 164.226
| 38.2816
| 0.9187
| 2
| 1
| 22
| 54.37
|
CCN=C1SNC(CC)=N1
|
CCN=c1nc(CC)[nH]s1
| false
|
CCCC1CCC(CC)C1
|
N=c1nc[nH]s1
| 157.242
| 41.9467
| 0.9542
| 3
| 1
| 21
| 41.04
|
NC1=CC(Cl)=C(S1)C1CN1
|
Nc1cc(Cl)c(C2CN2)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1csc(C2CN2)c1
| 174.656
| 44.4851
| 1.628
| 3
| 2
| 17
| 47.96
|
OC1=C(SC(=O)N1)C1CC1
|
O=c1[nH]c(O)c(C2CC2)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
O=c1[nH]cc(C2CC2)s1
| 157.194
| 38.5795
| 1.0194
| 3
| 2
| 17
| 53.09
|
CC1=NSC2=C1CNCC2
|
Cc1nsc2c1CNCC2
| false
|
CC1CCC2CCCCC12
|
c1nsc2c1CNCC2
| 154.238
| 42.2617
| 1.09722
| 3
| 1
| 20
| 24.92
|
CC=C(C)C1CCS1(=O)=O
|
CC=C(C)C1CCS1(=O)=O
| true
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)CCC1
| 160.238
| 41.6228
| 1.1397
| 2
| 0
| 22
| 34.14
|
OS(=O)(=O)C1=CCN=CN1
|
O=S(=O)(O)C1=CCN=CN1
| false
|
CC(C)(C)C1CCCCC1
|
C1=CNC=NC1
| 162.17
| 36.1263
| -0.6529
| 4
| 2
| 16
| 78.76
|
C1NCC(=C1)C1=CSN=C1
|
C1=C(c2cnsc2)CNC1
| false
|
C1CCC(C2CCCC2)C1
|
C1=C(c2cnsc2)CNC1
| 152.222
| 42.9607
| 1.1297
| 3
| 1
| 18
| 24.92
|
C=CC#CC1=NC(=O)SN1
|
C=CC#Cc1nc(=O)s[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1nc[nH]s1
| 152.178
| 39.8097
| 0.3689
| 3
| 1
| 14
| 45.75
|
ON=CCC1CS(=O)(=O)N1
|
O=S1(=O)CC(CC=NO)N1
| false
|
CCCCC1CC(C)(C)C1
|
O=S1(=O)CCN1
| 164.186
| 35.606
| -0.8619
| 4
| 2
| 18
| 78.76
|
NC1=CNC(S1)=NCC#C
|
C#CCN=c1[nH]cc(N)s1
| false
|
CCCCC1CCC(C)C1
|
N=c1[nH]ccs1
| 153.21
| 42.3451
| 0.1923
| 3
| 2
| 17
| 54.17
|
CC1=C(C(N)=N)C(=O)SN1
|
Cc1[nH]sc(=O)c1C(=N)N
| false
|
CC(C)C1C(C)CCC1C
|
O=c1cc[nH]s1
| 157.198
| 40.6928
| 0.02889
| 3
| 3
| 17
| 82.73
|
S=C1NN=C2OCC=C2N1
|
S=C1NN=C2OCC=C2N1
| true
|
CC1CCC2CCCC2C1
|
S=C1NN=C2OCC=C2N1
| 155.182
| 40.3394
| -0.3083
| 3
| 2
| 15
| 45.65
|
N=C1NNC2CC1S2(=O)=O
|
N=C1NNC2CC1S2(=O)=O
| true
|
CC1CCC2CC1C2(C)C
|
N=C1NNC2CC1S2(=O)=O
| 161.186
| 35.1109
| -1.41533
| 4
| 3
| 17
| 82.05
|
O=S1(=O)CC(CO1)C1CC1
|
O=S1(=O)CC(C2CC2)CO1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)CC(C2CC2)CO1
| 162.21
| 35.9528
| 0.3726
| 3
| 0
| 20
| 43.37
|
CCNC1=CSC(N)=C1Cl
|
CCNc1csc(N)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 176.672
| 47.9051
| 2.4155
| 3
| 2
| 19
| 38.05
|
CC1=CC2=C(COC2=O)S1
|
Cc1cc2c(s1)COC2=O
| false
|
CC1CC2CCC(C)C2C1
|
O=C1OCc2sccc21
| 154.19
| 38.1755
| 1.72692
| 3
| 0
| 16
| 26.3
|
CC=CC1=CNC(N)=C1Cl
|
CC=Cc1c[nH]c(N)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 156.616
| 44.9231
| 2.2834
| 1
| 2
| 19
| 41.81
|
CN1OCCCCS1(=O)=O
|
CN1OCCCCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)CCCCON1
| 165.214
| 36.7358
| -0.0266
| 3
| 0
| 21
| 46.61
|
CC1=CN=NC(=N)C(Cl)=C1
|
Cc1cnnc(=N)c(Cl)c1
| false
|
CC1CCCC(C)C(C)C1
|
N=c1ccccnn1
| 155.588
| 37.6337
| 0.91789
| 3
| 1
| 16
| 49.63
|
C1NC1C1=C2CCC2=CS1
|
c1sc(C2CN2)c2c1CC2
| false
|
C1CC1C1CCC2CCC21
|
c1sc(C2CN2)c2c1CC2
| 151.234
| 42.4707
| 1.491
| 2
| 1
| 19
| 21.94
|
CN=C(N)C#CS(N)(=O)=O
|
CN=C(N)C#CS(N)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 161.186
| 38.4296
| -1.7772
| 3
| 2
| 17
| 98.54
|
|
CC1(O)CCCNS1(=O)=O
|
CC1(O)CCCNS1(=O)=O
| true
|
CC1(C)CCCCC1(C)C
|
O=S1(=O)CCCCN1
| 165.214
| 36.7803
| -0.5919
| 3
| 2
| 21
| 66.4
|
CCNC1=CN=C(S1)C=O
|
CCNc1cnc(C=O)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 156.21
| 41.6652
| 1.3874
| 4
| 1
| 18
| 41.99
|
OCCC1=C(N=CS1)C#C
|
C#Cc1ncsc1CCO
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 153.206
| 40.8388
| 0.6592
| 3
| 1
| 17
| 33.12
|
CNC1CS(=O)(=O)NC1C
|
CNC1CS(=O)(=O)NC1C
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)CCCN1
| 164.23
| 39.2322
| -1.1041
| 3
| 2
| 22
| 58.2
|
CC(CC#C)C1=CSN=C1
|
C#CCC(C)c1cnsc1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 151.234
| 43.979
| 2.2699
| 2
| 0
| 19
| 12.89
|
NCCCC1=NSC=C1O
|
NCCCc1nscc1O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 158.226
| 41.1542
| 0.74
| 4
| 2
| 20
| 59.14
|
NC(=N)OC1=CSC(N)=C1
|
N=C(N)Oc1csc(N)c1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 157.198
| 41.2735
| 0.60257
| 4
| 3
| 17
| 85.12
|
NC(CC#C)=CS(O)(=O)=O
|
C#CCC(N)=CS(=O)(=O)O
| false
|
CCCC(C)CC(C)(C)C
| 161.182
| 37.269
| -0.3024
| 3
| 2
| 17
| 80.39
|
|
CN(C)C(=S)NNCCO
|
CN(C)C(=S)NNCCO
| true
|
CCCCCC(C)C(C)C
| 163.246
| 44.5092
| -1.0806
| 3
| 3
| 23
| 47.53
|
|
NCC1=NSC2=C1C=CC2
|
NCc1nsc2c1C=CC2
| false
|
CCC1CCC2CCCC12
|
C1=Cc2cnsc2C1
| 152.222
| 42.7434
| 1.1711
| 3
| 1
| 18
| 38.91
|
CCC1=CN=C(S1)C(C)N
|
CCc1cnc(C(C)N)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 156.254
| 44.0944
| 1.7252
| 3
| 1
| 22
| 38.91
|
OCCC1=NC(CO)=CS1
|
OCCc1nc(CO)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 159.21
| 38.8266
| 0.1702
| 4
| 2
| 19
| 53.35
|
CNC1C(O)C1NC(N)=S
|
CNC1C(O)C1NC(N)=S
| true
|
CCC1C(C)C1CC(C)C
|
C1CC1
| 161.23
| 42.5636
| -1.8493
| 3
| 4
| 21
| 70.31
|
COCC(N)C1=CN=CS1
|
COCC(N)c1cncs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 158.226
| 40.9184
| 0.7893
| 4
| 1
| 20
| 48.14
|
N#CCC=CC1=NSN=N1
|
N#CCC=Cc1nnsn1
| false
|
CCCCCC1CCCC1
|
c1nnsn1
| 152.182
| 36.968
| 0.85998
| 5
| 0
| 14
| 62.46
|
C=COC1=CSC=C1C#N
|
C=COc1cscc1C#N
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 151.19
| 39.859
| 2.14208
| 3
| 0
| 15
| 33.02
|
CC1=C(N)SC(CC#N)=N1
|
Cc1nc(CC#N)sc1N
| false
|
CCCC1CC(C)C(C)C1
|
c1cscn1
| 153.21
| 40.5804
| 1.0998
| 4
| 1
| 17
| 62.7
|
CC1=C(Cl)C(N)=C(CO)N1
|
Cc1[nH]c(CO)c(N)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 160.604
| 40.8749
| 1.05102
| 2
| 3
| 19
| 62.04
|
CN(C)CC1=C(Cl)C=CN1
|
CN(C)Cc1[nH]ccc1Cl
| false
|
CC(C)CC1CCCC1C
|
c1cc[nH]c1
| 158.632
| 43.1937
| 1.7297
| 1
| 1
| 21
| 19.03
|
CCC1=NC(=O)N(S1)C=N
|
CCc1nc(=O)n(C=N)s1
| false
|
CCC1CC(C)C(CC)C1
|
O=c1ncs[nH]1
| 157.198
| 39.9337
| 0.32237
| 5
| 1
| 17
| 58.74
|
NC1=C(CCO)C(Cl)=CO1
|
Nc1occ(Cl)c1CCO
| false
|
CCCC1C(C)CCC1C
|
c1ccoc1
| 161.588
| 38.9202
| 1.05
| 3
| 2
| 18
| 59.39
|
CC1OC1C1=CSNC1=O
|
CC1OC1c1cs[nH]c1=O
| false
|
CC1CCCC1C1CC1C
|
O=c1[nH]scc1C1CO1
| 157.194
| 38.2277
| 0.8962
| 3
| 1
| 17
| 45.39
|
CCC1CNC1S(N)(=O)=O
|
CCC1CNC1S(N)(=O)=O
| true
|
CCC1CCC1C(C)(C)C
|
C1CNC1
| 164.23
| 38.6789
| -0.7696
| 3
| 2
| 22
| 72.19
|
CC1CN1CC1=NSN=C1
|
CC1CN1Cc1cnsn1
| false
|
CC1CC1CC1CCCC1
|
c1nsnc1CN1CC1
| 155.226
| 39.781
| 0.7422
| 4
| 0
| 19
| 28.79
|
C=C1OC=CC2=C1N=CS2
|
C=C1OC=Cc2scnc21
| false
|
CC1CCCC2CCCC12
|
C=C1OC=Cc2scnc21
| 151.19
| 41.267
| 2.1147
| 3
| 0
| 15
| 22.12
|
C1C2CN1C1=C(O2)SN=N1
|
C1C2CN1c1nnsc1O2
| false
|
C1CC2CC3CC(C3)C2C1
|
C1C2CN1c1nnsc1O2
| 155.182
| 36.538
| 0.1191
| 5
| 0
| 15
| 38.25
|
CC1=C(Cl)C=C(S1)N1CC1
|
Cc1sc(N2CC2)cc1Cl
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(N2CC2)c1
| 173.668
| 46.279
| 2.52992
| 2
| 0
| 18
| 3.01
|
O=CCC=C1CNC(=S)N1
|
O=CCC=C1CNC(=S)N1
| true
|
CCCCC1CCC(C)C1
|
C=C1CNC(=S)N1
| 156.21
| 42.5004
| -0.063
| 2
| 2
| 18
| 41.13
|
C=CS(=O)(=O)NCCC#C
|
C#CCCNS(=O)(=O)C=C
| false
|
CCCCCC(C)(C)CC
| 159.21
| 40.5695
| 0.0726
| 2
| 1
| 19
| 46.17
|
|
CC1CC(=O)NNC(=S)N1
|
CC1CC(=O)NNC(=S)N1
| true
|
CC1CCC(C)CC(C)C1
|
O=C1CCNC(=S)NN1
| 159.214
| 41.0911
| -0.7261
| 2
| 3
| 19
| 53.16
|
OCC1=NC2=CSN=C2N1
|
OCc1nc2csnc2[nH]1
| false
|
CCC1CC2CCCC2C1
|
c1nc2csnc2[nH]1
| 155.182
| 37.6885
| 0.5117
| 4
| 2
| 15
| 61.8
|
S=C(NCC1CN1)N1CC1
|
S=C(NCC1CN1)N1CC1
| true
|
CC(CCC1CC1)C1CC1
|
S=C(NCC1CN1)N1CC1
| 157.242
| 43.9644
| -0.8517
| 2
| 2
| 21
| 36.98
|
C=CCC(=C)C1=NN=NS1
|
C=CCC(=C)c1nnns1
| false
|
CCCC(C)C1CCCC1
|
c1nnns1
| 153.21
| 41.552
| 1.5224
| 4
| 0
| 17
| 38.67
|
CN1CC1C1=C(C)C=CS1
|
Cc1ccsc1C1CN1C
| false
|
CC1CCCC1C1CC1C
|
c1csc(C2CN2)c1
| 153.25
| 44.427
| 2.04302
| 2
| 0
| 21
| 3.01
|
N1C=CC=C1C1=CSC=N1
|
c1c[nH]c(-c2cscn2)c1
| false
|
C1CCC(C2CCCC2)C1
|
c1c[nH]c(-c2cscn2)c1
| 150.206
| 41.9007
| 2.1382
| 2
| 1
| 16
| 28.68
|
NN=C1OC(=CS1)C1CN1
|
NN=c1oc(C2CN2)cs1
| false
|
CCC1CCC(C2CC2)C1
|
N=c1oc(C2CN2)cs1
| 157.198
| 37.0791
| -0.2402
| 5
| 2
| 17
| 73.46
|
CC(=N)N(C1CC1)C(N)=S
|
CC(=N)N(C(N)=S)C1CC1
| false
|
CC(C)C(C(C)C)C1CC1
|
C1CC1
| 157.242
| 45.0471
| 0.69157
| 2
| 2
| 21
| 53.11
|
O=CCS(=O)(=O)CC1CN1
|
O=CCS(=O)(=O)CC1CN1
| true
|
CCCC(C)(C)CC1CC1
|
C1CN1
| 163.198
| 36.5085
| -1.4281
| 4
| 1
| 19
| 73.15
|
CCNC1=NSC(CC)=C1
|
CCNc1cc(CC)sn1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 156.254
| 45.6557
| 2.1373
| 3
| 1
| 22
| 24.92
|
O=CC1=C(C=CS1)N1CC1
|
O=Cc1sccc1N1CC1
| false
|
CCC1CCCC1C1CC1
|
c1cc(N2CC2)cs1
| 153.206
| 41.9195
| 1.3806
| 3
| 0
| 17
| 20.08
|
CS(=O)(=O)N(C=C)C=NN
|
C=CN(C=NN)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 163.202
| 39.5592
| -0.7065
| 4
| 1
| 19
| 75.76
|
|
C=COC1=C(C=O)C=CS1
|
C=COc1sccc1C=O
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 154.19
| 40.5315
| 2.0829
| 3
| 0
| 16
| 26.3
|
C=C1NC(=S)N2CC2CO1
|
C=C1NC(=S)N2CC2CO1
| true
|
CC1CCC2CC2C(C)C1
|
C=C1NC(=S)N2CC2CO1
| 156.21
| 41.3197
| 0.0465
| 2
| 1
| 18
| 24.27
|
CN(C=N)N1CS(=O)(=O)C1
|
CN(C=N)N1CS(=O)(=O)C1
| true
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CNC1
| 163.202
| 37.0395
| -0.91433
| 4
| 1
| 19
| 64.47
|
C=CC(=C)C1=NNC(=O)S1
|
C=CC(=C)c1n[nH]c(=O)s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1[nH]ncs1
| 154.194
| 41.9657
| 1.0306
| 3
| 1
| 16
| 45.75
|
NC1=C(O)C2=CSC=C2O1
|
Nc1oc2cscc2c1O
| false
|
CC1CC2CCCC2C1C
|
c1cc2cscc2o1
| 155.178
| 40.1682
| 1.7821
| 4
| 2
| 15
| 59.39
|
CC1CN(C)C2=NSC=C12
|
CC1CN(C)c2nscc21
| false
|
CC1CC(C)C2CCCC12
|
c1snc2c1CCN2
| 154.238
| 43.799
| 1.6964
| 3
| 0
| 20
| 16.13
|
CC1=NSC(C2CO2)=C1Cl
|
Cc1nsc(C2CO2)c1Cl
| false
|
CC1CCC(C2CC2)C1C
|
c1cc(C2CO2)sn1
| 175.64
| 40.554
| 2.17622
| 3
| 0
| 16
| 25.42
|
CC1(C=CC=C1)S(C)(=O)=O
|
CC1(S(C)(=O)=O)C=CC=C1
| false
|
CC(C)(C)C1(C)CCCC1
|
C1=CCC=C1
| 158.222
| 41.5288
| 0.9157
| 2
| 0
| 20
| 34.14
|
N=C1SC=C2CCN=CN12
|
N=c1scc2n1C=NCC2
| false
|
CC1CCC2CCCCC12
|
N=c1scc2n1C=NCC2
| 153.21
| 40.6247
| 0.46157
| 4
| 1
| 17
| 41.14
|
CN=C1C(C)NC(=S)N1C
|
CN=C1C(C)NC(=S)N1C
| true
|
CCC1C(C)CC(C)C1C
|
N=C1CNC(=S)N1
| 157.242
| 46.3177
| 0.2231
| 2
| 1
| 21
| 27.63
|
OC1=CN2C=CCC2=C1Cl
|
Oc1cn2c(c1Cl)CC=C2
| false
|
CC1CC2CCCC2C1C
|
C1=Cn2cccc2C1
| 155.584
| 40.1408
| 1.8739
| 2
| 1
| 16
| 25.16
|
ON=C1CC(=C)NS1(=O)=O
|
C=C1CC(=NO)S(=O)(=O)N1
| false
|
CCC1CC(C)CC1(C)C
|
C=C1CC(=N)S(=O)(=O)N1
| 162.17
| 35.034
| -0.3891
| 4
| 2
| 16
| 78.76
|
CCC(C)OS(=O)(=O)CO
|
CCC(C)OS(=O)(=O)CO
| true
|
CCC(C)CC(C)(C)CC
| 168.214
| 36.8436
| 0.0811
| 4
| 1
| 22
| 63.6
|
|
OC1=C2N(C1)N=CS2(=O)=O
|
O=S1(=O)C=NN2CC(O)=C21
| false
|
CC1CC2CCC(C)(C)C12
|
O=S1(=O)C=NN2CC=C21
| 160.154
| 33.7726
| -0.5992
| 5
| 1
| 14
| 69.97
|
COC(C)C1=C(O)C=CS1
|
COC(C)c1sccc1O
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 158.222
| 41.4078
| 2.1611
| 3
| 1
| 20
| 29.46
|
C=NN1CCCS(=O)(=O)C1
|
C=NN1CCCS(=O)(=O)C1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCCNC1
| 162.214
| 39.5258
| -0.32
| 4
| 0
| 20
| 49.74
|
CCC1=CSC=C1C=CC
|
CC=Cc1cscc1CC
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 152.262
| 48.405
| 3.3436
| 1
| 0
| 22
| 0
|
CC1N(C)NC(=S)NC1=O
|
CC1C(=O)NC(=S)NN1C
| false
|
CC1CC(C)C(C)C(C)C1
|
O=C1CNNC(=S)N1
| 159.214
| 41.1014
| -0.774
| 3
| 2
| 19
| 44.37
|
NC(N)=CS(=O)(=O)OC=C
|
C=COS(=O)(=O)C=C(N)N
| false
|
CCCC(C)(C)CC(C)C
| 164.186
| 36.6596
| -0.8074
| 5
| 2
| 18
| 95.41
|
|
CC1N(O)C(C)=NS1(=O)=O
|
CC1=NS(=O)(=O)C(C)N1O
| false
|
CC1CC(C)(C)C(C)C1C
|
O=S1(=O)CNC=N1
| 164.186
| 35.1163
| -0.2146
| 4
| 1
| 18
| 69.97
|
CC1CC1S(=O)(=O)CC=C
|
C=CCS(=O)(=O)C1CC1C
| false
|
CCCC(C)(C)C1CC1C
|
C1CC1
| 160.238
| 41.5528
| 0.9956
| 2
| 0
| 22
| 34.14
|
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