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(CC=C)CNS1(=O)=O
|
C=CCC1(C)CNS1(=O)=O
| false
|
CCCC1(C)CCC1(C)C
|
O=S1(=O)CCN1
| 161.226
| 40.1415
| 0.2542
| 2
| 1
| 21
| 46.17
|
CCC(=C)OC1=NC=CS1
|
C=C(CC)Oc1nccs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 155.222
| 42.173
| 2.4456
| 3
| 0
| 19
| 22.12
|
CC(C)N(C)C(=S)NC=C
|
C=CNC(=S)N(C)C(C)C
| false
|
CCCC(C)C(C)C(C)C
| 158.27
| 48.8297
| 1.3446
| 1
| 1
| 24
| 15.27
|
|
CCC(CNC)S(N)(=O)=O
|
CCC(CNC)S(N)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 166.246
| 41.1129
| -0.7271
| 3
| 2
| 24
| 72.19
|
|
CN1SN=CC1=NC(C)=O
|
CC(=O)N=c1cnsn1C
| false
|
CC(C)CC1CCCC1C
|
N=c1cns[nH]1
| 157.198
| 37.329
| -0.0712
| 4
| 0
| 17
| 47.25
|
CCC1=C(CC)C(O)=CS1
|
CCc1scc(O)c1CC
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 156.25
| 44.7398
| 2.5785
| 2
| 1
| 22
| 20.23
|
ON=CC1=C2NCC2=NS1
|
ON=Cc1snc2c1NC2
| false
|
CCCC1CCC2CCC12
|
c1snc2c1NC2
| 155.182
| 38.8212
| 0.8767
| 5
| 2
| 15
| 57.51
|
CC1=CC=NOS(=O)(=O)N1
|
CC1=CC=NOS(=O)(=O)N1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)NC=CC=NO1
| 162.17
| 35.3895
| -0.2594
| 4
| 1
| 16
| 67.76
|
CC(C)(C)C1=C(Cl)C=CS1
|
CC(C)(C)c1sccc1Cl
| false
|
CC1CCCC1C(C)(C)C
|
c1ccsc1
| 174.696
| 48.029
| 3.699
| 1
| 0
| 21
| 0
|
NC1=C(Cl)C=CC(=N)C=C1
|
N=c1ccc(N)c(Cl)cc1
| false
|
CC1CCC(C)C(C)CC1
|
N=c1cccccc1
| 154.6
| 41.7191
| 1.40167
| 2
| 2
| 17
| 49.87
|
O=C1NSC(C#C)=C1C#N
|
C#Cc1s[nH]c(=O)c1C#N
| false
|
CCC1CCC(C)C1CC
|
O=c1ccs[nH]1
| 150.162
| 37.5897
| 0.28938
| 3
| 1
| 12
| 56.65
|
CCC#CC1=NN=C(C)S1
|
CCC#Cc1nnc(C)s1
| false
|
CCCCC1CCC(C)C1
|
c1nncs1
| 152.222
| 41.815
| 1.60802
| 3
| 0
| 18
| 25.78
|
CCNCC1CNC(=S)N1
|
CCNCC1CNC(=S)N1
| true
|
CCCCC1CCC(C)C1
|
S=C1NCCN1
| 159.258
| 46.0681
| -0.5578
| 2
| 3
| 23
| 36.09
|
CC1=CN2C=CSC2=C1Cl
|
Cc1cn2ccsc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2sccn2c1
| 171.652
| 45.021
| 2.96262
| 2
| 0
| 16
| 4.41
|
N#CC1NCC2=C1SC=N2
|
N#CC1NCc2ncsc21
| false
|
CCC1CCC2CCCC12
|
c1nc2c(s1)CNC2
| 151.194
| 37.3077
| 0.81098
| 4
| 1
| 15
| 48.71
|
CCNC1=CSC(N1)=NC
|
CCNc1csc(=NC)[nH]1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]ccs1
| 157.242
| 44.3204
| 1.0385
| 3
| 2
| 21
| 40.18
|
CC1CNC(=N)NS1(=O)=O
|
CC1CNC(=N)NS1(=O)=O
| true
|
CC1CCC(C)C(C)(C)C1
|
N=C1NCCS(=O)(=O)N1
| 163.202
| 37.2469
| -1.16773
| 3
| 3
| 19
| 82.05
|
ON=C1SN2CCCC2=N1
|
ON=c1nc2n(s1)CCC2
| false
|
CCC1CC2CCCC2C1
|
N=c1nc2n(s1)CCC2
| 157.198
| 35.7745
| 0.1807
| 5
| 1
| 17
| 50.41
|
CC1(CC1)N1SC(=N)N=C1
|
CC1(n2cnc(=N)s2)CC1
| false
|
CC1CCC(C2(C)CC2)C1
|
N=c1ncn(C2CC2)s1
| 155.226
| 38.8407
| 0.93307
| 4
| 1
| 19
| 41.67
|
CCN(C)S(=O)(=O)CC#N
|
CCN(C)S(=O)(=O)CC#N
| true
|
CCCC(C)(C)C(C)CC
| 162.214
| 37.7038
| -0.20852
| 3
| 0
| 20
| 61.17
|
|
CC1NS(=O)(=O)CC2NC12
|
CC1NS(=O)(=O)CC2NC12
| true
|
CC1CC(C)(C)CC2CC12
|
O=S1(=O)CC2NC2CN1
| 162.214
| 37.0962
| -1.3517
| 3
| 2
| 20
| 68.11
|
CC(C)=CNS(=O)(=O)NO
|
CC(C)=CNS(=O)(=O)NO
| true
|
CCC(C)(C)CCC(C)C
| 166.202
| 36.4087
| -0.2767
| 3
| 3
| 20
| 78.43
|
|
CN(C)C1=CSC(C=C)=N1
|
C=Cc1nc(N(C)C)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 154.238
| 46.532
| 1.8521
| 3
| 0
| 20
| 16.13
|
CC(=C)C(NC(N)=S)=NO
|
C=C(C)C(=NO)NC(N)=S
| false
|
CCC(CC(C)C)C(C)C
| 159.214
| 43.9566
| 0.1834
| 3
| 3
| 19
| 70.64
|
|
ClC1=COC(CN2CC2)=C1
|
Clc1coc(CN2CC2)c1
| false
|
CC1CCC(CC2CC2)C1
|
c1coc(CN2CC2)c1
| 157.6
| 38.995
| 1.7486
| 2
| 0
| 18
| 16.15
|
NCCC1=C(N)NC=C1Cl
|
NCCc1c(Cl)c[nH]c1N
| false
|
CCCC1C(C)CCC1C
|
c1cc[nH]c1
| 159.62
| 42.9735
| 0.7515
| 2
| 3
| 20
| 67.83
|
CC=CC1(N)COS1(=O)=O
|
CC=CC1(N)COS1(=O)=O
| true
|
CCCC1(C)CCC1(C)C
|
O=S1(=O)CCO1
| 163.198
| 36.6042
| -0.4225
| 4
| 1
| 19
| 69.39
|
CC1CC2=C(N=CS2)C1=O
|
CC1Cc2scnc2C1=O
| false
|
CC1CC2CCCC2C1C
|
O=C1CCc2scnc21
| 153.206
| 39.3125
| 1.518
| 3
| 0
| 17
| 29.96
|
CC1=CSC(C=CC=O)=N1
|
Cc1csc(C=CC=O)n1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 153.206
| 41.949
| 1.66362
| 3
| 0
| 17
| 29.96
|
CNC1=NSC(=C1)C(C)N
|
CNc1cc(C(C)N)sn1
| false
|
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 157.242
| 44.2631
| 1.2045
| 4
| 2
| 21
| 50.94
|
CC1(C)N=C(N)CS1(=O)=O
|
CC1(C)N=C(N)CS1(=O)=O
| true
|
CC1CC(C)(C)C(C)(C)C1
|
O=S1(=O)CC=NC1
| 162.214
| 39.4882
| -0.4919
| 4
| 1
| 20
| 72.52
|
COC(C=C)C1=CSC=N1
|
C=CC(OC)c1cscn1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 155.222
| 42.061
| 2.0166
| 3
| 0
| 19
| 22.12
|
O=S(=O)(NC1CNC1)C#C
|
C#CS(=O)(=O)NC1CNC1
| false
|
CCC(C)(C)CC1CCC1
|
C1CNC1
| 160.198
| 37.5462
| -1.5317
| 3
| 2
| 18
| 58.2
|
CNC1=CS(=O)(=O)C(=O)C1
|
CNC1=CS(=O)(=O)C(=O)C1
| true
|
CCC1CC(C)C(C)(C)C1
|
O=C1CC=CS1(=O)=O
| 161.182
| 35.6865
| -0.6077
| 4
| 1
| 17
| 63.24
|
O=C1OC(=CS1)N1CCC1
|
O=c1oc(N2CCC2)cs1
| false
|
CC1CCC(C2CCC2)C1
|
O=c1oc(N2CCC2)cs1
| 157.194
| 39.685
| 0.9114
| 4
| 0
| 17
| 33.45
|
CC1=CC(NC(N)=S)C=C1
|
CC1=CC(NC(N)=S)C=C1
| true
|
CC(C)CC1CCC(C)C1
|
C1=CCC=C1
| 154.238
| 46.6061
| 0.7043
| 1
| 2
| 20
| 38.05
|
OCC=CS(=O)(=O)C1CN1
|
O=S(=O)(C=CCO)C1CN1
| false
|
CCCCC(C)(C)C1CC1
|
C1CN1
| 163.198
| 36.9363
| -1.1635
| 4
| 2
| 19
| 76.31
|
CC(=C)C1=CC(=O)SN1N
|
C=C(C)c1cc(=O)sn1N
| false
|
CC1CC(C)C(C(C)C)C1
|
O=c1cc[nH]s1
| 156.21
| 43.4374
| 0.6567
| 4
| 1
| 18
| 48.02
|
CC=CC1=C(Cl)C(C)=NS1
|
CC=Cc1snc(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 173.668
| 46.569
| 3.13802
| 2
| 0
| 18
| 12.89
|
O=C1SN2C(CC2=N1)C#C
|
C#CC1Cc2nc(=O)sn21
| false
|
CCC1CC2CC(C)CC12
|
O=c1nc2n(s1)CC2
| 152.178
| 37.948
| 0.0352
| 4
| 0
| 14
| 34.89
|
CS(=O)(=O)C1=C(N)CNC1
|
CS(=O)(=O)C1=C(N)CNC1
| true
|
CC1CCCC1C(C)(C)C
|
C1=CCNC1
| 162.214
| 38.9269
| -1.1955
| 4
| 2
| 20
| 72.19
|
CC1=CC(=O)SN1C(N)=N
|
Cc1cc(=O)sn1C(=N)N
| false
|
CC1CC(C)C(C(C)C)C1
|
O=c1cc[nH]s1
| 157.198
| 40.6281
| -0.04021
| 4
| 2
| 17
| 71.87
|
CC1=CSC=C1C(=N)NO
|
Cc1cscc1C(=N)NO
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 156.21
| 40.8069
| 1.36069
| 3
| 3
| 18
| 56.11
|
CC1=C(O)C(N)=C(S1)C#C
|
C#Cc1sc(C)c(O)c1N
| false
|
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 153.206
| 43.0682
| 1.32562
| 3
| 2
| 17
| 46.25
|
CC12OC1CC1=CSN=C21
|
CC12OC1Cc1csnc12
| false
|
CC12CC1CC1CCCC12
|
c1snc2c1CC1OC21
| 153.206
| 38.043
| 1.3132
| 3
| 0
| 17
| 25.42
|
C=NNC(=S)NCCC#C
|
C#CCCNC(=S)NN=C
| false
|
CCCCCC(C)CCC
| 155.226
| 46.7354
| 0.0894
| 2
| 2
| 19
| 36.42
|
|
O=S1(=O)CCC2=C1C=CN2
|
O=S1(=O)CCc2[nH]ccc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCc2[nH]ccc21
| 157.194
| 36.5495
| 0.3445
| 2
| 1
| 17
| 49.93
|
OC1=CC(Cl)=C2CCCN12
|
Oc1cc(Cl)c2n1CCC2
| false
|
CC1CC(C)C2CCCC12
|
c1cc2n(c1)CCC2
| 157.6
| 39.4278
| 1.7933
| 2
| 1
| 18
| 25.16
|
CN1C2CC2C2=NSC=C12
|
CN1c2csnc2C2CC21
| false
|
CC1C2CCCC2C2CC12
|
c1snc2c1NC1CC21
| 152.222
| 41.663
| 1.4488
| 3
| 0
| 18
| 16.13
|
CC(C)(CS(O)(=O)=O)C#C
|
C#CC(C)(C)CS(=O)(=O)O
| false
|
CCC(C)(C)CC(C)(C)C
| 162.21
| 39.0296
| 0.5336
| 2
| 1
| 20
| 54.37
|
|
CC1(CCS(N)(=O)=O)CC1
|
CC1(CCS(N)(=O)=O)CC1
| true
|
CC(C)(C)CCC1(C)CC1
|
C1CC1
| 163.242
| 39.9322
| 0.4651
| 2
| 1
| 23
| 60.16
|
CC#CC1N(C)CS1(=O)=O
|
CC#CC1N(C)CS1(=O)=O
| true
|
CCCC1C(C)CC1(C)C
|
O=S1(=O)CNC1
| 159.21
| 38.7878
| -0.3465
| 3
| 0
| 19
| 37.38
|
CC(N)C=CNS(C)(=O)=O
|
CC(N)C=CNS(C)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 164.23
| 40.7689
| -0.6035
| 3
| 2
| 22
| 72.19
|
|
NC1=C(N=NS1)C(=C)C#N
|
C=C(C#N)c1nnsc1N
| false
|
CCC(C)C1CCCC1C
|
c1csnn1
| 152.182
| 38.9684
| 0.65708
| 5
| 1
| 14
| 75.59
|
CC1C(NCS1(=O)=O)C#C
|
C#CC1NCS(=O)(=O)C1C
| false
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CCNC1
| 159.21
| 39.0055
| -0.6478
| 3
| 1
| 19
| 46.17
|
CS(=O)(=O)CC(CO)C=O
|
CS(=O)(=O)CC(C=O)CO
| false
|
CCC(CC)CC(C)(C)C
| 166.198
| 36.3506
| -1.1616
| 4
| 1
| 20
| 71.44
|
|
CC1(C)C(O)C2=NSN=C12
|
CC1(C)c2nsnc2C1O
| false
|
CC1C2CCCC2C1(C)C
|
C1Cc2nsnc21
| 156.21
| 37.8948
| 0.8627
| 4
| 1
| 18
| 46.01
|
CCCN1SC=C(C)C1=O
|
CCCn1scc(C)c1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1ccs[nH]1
| 157.238
| 43.607
| 1.62822
| 3
| 0
| 21
| 22
|
CC1=CC(Cl)=C(C)C(N)=N1
|
Cc1cc(Cl)c(C)c(N)n1
| false
|
CC1CC(C)C(C)C(C)C1
|
c1ccncc1
| 156.616
| 43.1334
| 1.93404
| 2
| 1
| 19
| 38.91
|
CNC(CC=C)S(C)(=O)=O
|
C=CCC(NC)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 163.242
| 42.5055
| 0.1526
| 3
| 1
| 23
| 46.17
|
|
CON1C=CC=CNC1=S
|
CON1C=CC=CNC1=S
| true
|
CCC1CCCCCC1C
|
S=C1NC=CC=CN1
| 156.21
| 42.8617
| 0.7653
| 2
| 1
| 18
| 24.5
|
CCC1=NSC(=N1)N(C)C
|
CCc1nsc(N(C)C)n1
| false
|
CCC1CCC(C(C)C)C1
|
c1ncsn1
| 157.242
| 43.614
| 1.1665
| 4
| 0
| 21
| 29.02
|
CS(=O)(=O)CCCCC=O
|
CS(=O)(=O)CCCCC=O
| true
|
CCCCCCC(C)(C)C
| 164.226
| 39.6258
| 0.4002
| 3
| 0
| 22
| 51.21
|
|
CC1=C(N)C=C(S1)C=NO
|
Cc1sc(C=NO)cc1N
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 156.21
| 42.8489
| 1.44682
| 4
| 2
| 18
| 58.61
|
CC(O)COC1=CSN=C1
|
CC(O)COc1cnsc1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 159.21
| 39.2898
| 0.9027
| 4
| 1
| 19
| 42.35
|
CC1OCC2=C(C)SC=C12
|
Cc1scc2c1COC2C
| false
|
CC1CCC2C(C)CCC12
|
c1scc2c1COC2
| 154.234
| 42.26
| 2.64772
| 2
| 0
| 20
| 9.23
|
CN(CC=CCN)C(N)=S
|
CN(CC=CCN)C(N)=S
| true
|
CCCCCC(C)C(C)C
| 159.258
| 47.6098
| -0.3233
| 2
| 2
| 23
| 55.28
|
|
CC=CC(O)C1=CSC=N1
|
CC=CC(O)c1cscn1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 155.222
| 41.8878
| 1.7526
| 3
| 1
| 19
| 33.12
|
O=S1(=O)CCC2=COCC12
|
O=S1(=O)CCC2=COCC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCC2=COCC21
| 160.194
| 36.2268
| 0.0876
| 3
| 0
| 18
| 43.37
|
NCCC1=CC(O)=C(N)S1
|
NCCc1cc(O)c(N)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 158.226
| 43.1546
| 0.5371
| 4
| 3
| 20
| 72.27
|
O=C1CC(C#N)S(=O)(=O)C1
|
N#CC1CC(=O)CS1(=O)=O
| false
|
CCC1CC(C)CC1(C)C
|
O=C1CCS(=O)(=O)C1
| 159.166
| 32.8118
| -0.73382
| 4
| 0
| 15
| 75
|
NC=CC(=O)C1=NN=CS1
|
NC=CC(=O)c1nncs1
| false
|
CCCC(C)C1CCCC1
|
c1nncs1
| 155.182
| 37.5669
| 0.1932
| 5
| 1
| 15
| 68.87
|
COS(=O)(=O)NCC1CC1
|
COS(=O)(=O)NCC1CC1
| true
|
CCC(C)(C)CCC1CC1
|
C1CC1
| 165.214
| 36.6555
| -0.1228
| 3
| 1
| 21
| 55.4
|
CC1=CSN=C1C=CCN
|
Cc1csnc1C=CCN
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 154.238
| 44.9394
| 1.42342
| 3
| 1
| 20
| 38.91
|
CC1=C(Cl)C=C(N1)C(O)=C
|
C=C(O)c1cc(Cl)c(C)[nH]1
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cc[nH]c1
| 157.6
| 42.2025
| 2.50522
| 1
| 2
| 18
| 36.02
|
CC1=C(Cl)C(N)=C(O1)C#C
|
C#Cc1oc(C)c(Cl)c1N
| false
|
CCC1CC(C)C(C)C1C
|
c1ccoc1
| 155.584
| 40.8024
| 1.80492
| 2
| 1
| 16
| 39.16
|
CC1=C2NC(C=O)C2=NS1
|
Cc1snc2c1NC2C=O
| false
|
CCC1CC2C(C)CCC12
|
c1snc2c1NC2
| 154.194
| 39.2787
| 1.11702
| 4
| 1
| 16
| 41.99
|
CC(C)(O)C1=NNC(=N)S1
|
CC(C)(O)c1n[nH]c(=N)s1
| false
|
CC1CCC(C(C)(C)C)C1
|
N=c1[nH]ncs1
| 159.214
| 37.5642
| 0.17807
| 4
| 3
| 19
| 72.76
|
OC1=CC(C=CC#N)=CS1
|
N#CC=Cc1csc(O)c1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 151.19
| 40.6308
| 1.99048
| 3
| 1
| 15
| 44.02
|
CCC(C#N)C1=CN=CS1
|
CCC(C#N)c1cncs1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 152.222
| 40.759
| 2.16028
| 3
| 0
| 18
| 36.68
|
COS(=O)(=O)C(C)(O)C#C
|
C#CC(C)(O)S(=O)(=O)OC
| false
|
CCC(C)(C)C(C)(C)CC
| 164.182
| 35.3856
| -0.6957
| 4
| 1
| 18
| 63.6
|
|
NC(=S)NC(=C)C(O)C#C
|
C#CC(O)C(=C)NC(N)=S
| false
|
CCC(C)C(C)CC(C)C
| 156.21
| 43.9009
| -0.6726
| 2
| 3
| 18
| 58.28
|
|
CC1=CC(NCCO)=CS1
|
Cc1cc(NCCO)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 157.238
| 44.6315
| 1.46072
| 3
| 2
| 21
| 32.26
|
CN=C1N(C)NC(O)=C1Cl
|
CN=c1c(Cl)c(O)[nH]n1C
| false
|
CCC1C(C)CC(C)C1C
|
N=c1cc[nH][nH]1
| 161.592
| 37.9255
| 0.2427
| 3
| 2
| 18
| 53.31
|
C1NC2C1OC1=CSC=C21
|
c1scc2c1OC1CNC21
| false
|
C1CC2CC3CCC3C2C1
|
c1scc2c1OC1CNC21
| 153.206
| 39.4787
| 1.1534
| 3
| 1
| 17
| 21.26
|
CC1C(C)N(C)C(=S)N1C
|
CC1C(C)N(C)C(=S)N1C
| true
|
CC1C(C)C(C)C(C)C1C
|
S=C1NCCN1
| 158.27
| 47.048
| 0.9255
| 1
| 0
| 24
| 6.48
|
CC#CC(=O)C1=CN=CS1
|
CC#CC(=O)c1cncs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 151.19
| 39.8945
| 1.3491
| 3
| 0
| 15
| 29.96
|
ClC1=C2CCC(=N)N2N=C1
|
N=C1CCc2c(Cl)cnn21
| false
|
CC1CCC2C(C)CCC12
|
N=C1CCc2ccnn21
| 155.588
| 38.6827
| 1.30807
| 3
| 1
| 16
| 41.67
|
CNN=CC1=CSC(=O)N1
|
CNN=Cc1csc(=O)[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 157.198
| 41.5934
| -0.0103
| 4
| 2
| 17
| 57.25
|
C=C(C#C)N1CCS1(=O)=O
|
C#CC(=C)N1CCS1(=O)=O
| false
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)CCN1
| 157.194
| 38.4658
| -0.2213
| 2
| 0
| 17
| 37.38
|
CC1(N)CC1C1=CC=NS1
|
CC1(N)CC1c1ccns1
| false
|
CC1(C)CC1C1CCCC1
|
c1cc(C2CC2)sn1
| 154.238
| 42.0644
| 1.3478
| 3
| 1
| 20
| 38.91
|
NCC1C=CC2=CSC=C12
|
NCC1C=Cc2cscc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2cscc2C1
| 151.234
| 45.1484
| 1.8172
| 2
| 1
| 19
| 26.02
|
CC1C(C)=CC2=C1N=CS2
|
CC1=Cc2scnc2C1C
| false
|
CC1CC2CCCC2C1C
|
C1=Cc2scnc2C1
| 151.234
| 44.18
| 2.6635
| 2
| 0
| 19
| 12.89
|
CC1OS(=O)(=O)CCC1O
|
CC1OS(=O)(=O)CCC1O
| true
|
CC1CCC(C)(C)CC1C
|
O=S1(=O)CCCCO1
| 166.198
| 34.9576
| -0.5141
| 4
| 1
| 20
| 63.6
|
CC1=CS(=O)(=O)N(N)C1=C
|
C=C1C(C)=CS(=O)(=O)N1N
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1C=CS(=O)(=O)N1
| 160.198
| 37.8432
| -0.077
| 3
| 1
| 18
| 63.4
|
CC(C=C)C1CCS1(=O)=O
|
C=CC(C)C1CCS1(=O)=O
| false
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)CCC1
| 160.238
| 41.5528
| 0.9956
| 2
| 0
| 22
| 34.14
|
CC1C(C)(NS1(=O)=O)C=O
|
CC1C(C)(C=O)NS1(=O)=O
| false
|
CCC1(C)CC(C)(C)C1C
|
O=S1(=O)CCN1
| 163.198
| 35.9865
| -0.7345
| 3
| 1
| 19
| 63.24
|
CN(C)C1=CSC(CN)=N1
|
CN(C)c1csc(CN)n1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 157.242
| 44.3324
| 0.6678
| 4
| 1
| 21
| 42.15
|
CC1(CNS(N)(=O)=O)CC1
|
CC1(CNS(N)(=O)=O)CC1
| true
|
CC(C)(C)CCC1(C)CC1
|
C1CC1
| 164.23
| 38.4509
| -0.4204
| 2
| 2
| 22
| 72.19
|
CC1N(C)CC2=C1N=CS2
|
CC1c2ncsc2CN1C
| false
|
CC1CC2CCCC2C1C
|
c1nc2c(s1)CNC2
| 154.238
| 41.996
| 1.6495
| 3
| 0
| 20
| 16.13
|
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