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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C=COC2=CSC=C12
|
CC1C=COc2cscc21
| false
|
CC1CCCC2CCCC12
|
C1=COc2cscc2C1
| 152.218
| 42.502
| 2.7577
| 2
| 0
| 18
| 9.23
|
CC(=C)C1=C(O)C(O)=CS1
|
C=C(C)c1scc(O)c1O
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 156.206
| 42.3566
| 2.1924
| 3
| 2
| 18
| 40.46
|
NN1C=C(Cl)C2=C1C=CS2
|
Nn1cc(Cl)c2sccc21
| false
|
CC1CC(C)C2CCCC12
|
c1cc2sccc2[nH]1
| 172.64
| 44.9754
| 2.07
| 3
| 1
| 15
| 30.95
|
CC1OS(=O)(=O)C1(N)C#C
|
C#CC1(N)C(C)OS1(=O)=O
| false
|
CCC1(C)C(C)CC1(C)C
|
O=S1(=O)CCO1
| 161.182
| 35.2182
| -0.9769
| 4
| 1
| 17
| 69.39
|
CC1=NC=C(S1)C(=C)C#C
|
C#CC(=C)c1cnc(C)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 149.218
| 44.718
| 2.09792
| 2
| 0
| 17
| 12.89
|
CCC1=NC(=NS1)C(C)C
|
CCc1nc(C(C)C)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1ncsn1
| 156.254
| 43.376
| 2.2239
| 3
| 0
| 22
| 25.78
|
NC1=NC=C(S1)N1CCC1
|
Nc1ncc(N2CCC2)s1
| false
|
CC1CCC(C2CCC2)C1
|
c1ncc(N2CCC2)s1
| 155.226
| 43.3564
| 0.9354
| 4
| 1
| 19
| 42.15
|
CN(N)C=NC1=CC=CS1
|
CN(N)C=Nc1cccs1
| false
|
CC(C)CCC1CCCC1
|
c1ccsc1
| 155.226
| 44.4214
| 1.2134
| 3
| 1
| 19
| 41.62
|
CCOC1=C(Cl)C(N)=CS1
|
CCOc1scc(N)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 177.656
| 44.9104
| 2.3824
| 3
| 1
| 18
| 35.25
|
NC1=CSC2=C1C(=O)OC2
|
Nc1csc2c1C(=O)OC2
| false
|
CC1CCC2CCC(C)C12
|
O=C1OCc2sccc21
| 155.178
| 37.8509
| 1.0007
| 4
| 1
| 15
| 52.32
|
CC(=O)C1=C(C)SN=C1C
|
CC(=O)c1c(C)nsc1C
| false
|
CC(C)C1C(C)CCC1C
|
c1cnsc1
| 155.222
| 41.5925
| 1.96254
| 3
| 0
| 19
| 29.96
|
COC(C)C1=C(Cl)C=CN1
|
COC(C)c1[nH]ccc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1cc[nH]c1
| 159.616
| 41.2267
| 2.3755
| 1
| 1
| 20
| 25.02
|
CC12OC1C=CNS2(=O)=O
|
CC12OC1C=CNS2(=O)=O
| true
|
CC1(C)CCCC2CC21C
|
O=S1(=O)NC=CC2OC21
| 161.182
| 34.4735
| -0.4519
| 3
| 1
| 17
| 58.7
|
CC1=NC2=C(C=CS2)C1=O
|
CC1=Nc2sccc2C1=O
| false
|
CC1CC2CCCC2C1C
|
O=C1C=Nc2sccc21
| 151.19
| 41.4185
| 2.0368
| 3
| 0
| 15
| 29.43
|
O1C=C(N=N1)C1=CC=CS1
|
c1csc(-c2conn2)c1
| false
|
C1CCC(C2CCCC2)C1
|
c1csc(-c2conn2)c1
| 152.178
| 37.611
| 1.7981
| 4
| 0
| 14
| 38.92
|
CC=CC1=CC(Cl)=C(N)O1
|
CC=Cc1cc(Cl)c(N)o1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccoc1
| 157.6
| 42.8384
| 2.5483
| 2
| 1
| 18
| 39.16
|
COCCC#CS(C)(=O)=O
|
COCCC#CS(C)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 162.21
| 39.1128
| 0.0284
| 3
| 0
| 20
| 43.37
|
|
ON1SC=C(CC=C)C1=O
|
C=CCc1csn(O)c1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1ccs[nH]1
| 157.194
| 39.6645
| 0.8756
| 4
| 1
| 17
| 42.23
|
CNC1=C(C=CS1)C(N)=O
|
CNc1sccc1C(N)=O
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 156.21
| 42.3836
| 0.8887
| 3
| 2
| 18
| 55.12
|
CC(C)C1=NS(=O)(=O)C=C1
|
CC(C)C1=NS(=O)(=O)C=C1
| true
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)C=CC=N1
| 159.21
| 40.3328
| 0.9405
| 2
| 0
| 19
| 46.5
|
COCCCNC(=S)NN
|
COCCCNC(=S)NN
| true
|
CCCCCCC(C)CC
| 163.246
| 44.4168
| -0.6393
| 3
| 3
| 23
| 59.31
|
|
CN=C1NS(=O)(=O)N2CC12
|
CN=C1NS(=O)(=O)N2CC12
| true
|
CCC1CC(C)(C)C2CC12
|
N=C1NS(=O)(=O)N2CC12
| 161.186
| 35.9085
| -1.4531
| 3
| 1
| 17
| 61.54
|
CN(C)C1=C(Cl)C=C(C)N1
|
Cc1cc(Cl)c(N(C)C)[nH]1
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cc[nH]c1
| 158.632
| 44.8667
| 2.04252
| 1
| 1
| 21
| 19.03
|
CC1CN=CN(O)S1(=O)=O
|
CC1CN=CN(O)S1(=O)=O
| true
|
CC1CCCC(C)C1(C)C
|
O=S1(=O)CCN=CN1
| 164.186
| 35.3663
| -0.5622
| 4
| 1
| 18
| 69.97
|
C1CC1C#CC1=CN=CS1
|
C(#CC1CC1)c1cncs1
| false
|
C1CCC(CCC2CC2)C1
|
C(#CC1CC1)c1cncs1
| 149.218
| 41.716
| 1.9046
| 2
| 0
| 17
| 12.89
|
CC1=C(NSC1=N)C1CC1
|
Cc1c(C2CC2)[nH]sc1=N
| false
|
CC1CCC(C2CC2)C1C
|
N=c1cc(C2CC2)[nH]s1
| 154.238
| 41.2364
| 1.74149
| 2
| 2
| 20
| 39.64
|
CC1COS(=O)(=O)C(=O)C1
|
CC1COS(=O)(=O)C(=O)C1
| true
|
CC1CCC(C)(C)C(C)C1
|
O=C1CCCOS1(=O)=O
| 164.182
| 33.6598
| -0.1008
| 4
| 0
| 18
| 60.44
|
CC(=C)CCN(N)C(N)=S
|
C=C(C)CCN(N)C(N)=S
| false
|
CC(C)CCC(C)C(C)C
| 159.258
| 47.1098
| 0.3719
| 2
| 2
| 23
| 55.28
|
|
O=S(=O)(C#N)C1=CCCO1
|
N#CS(=O)(=O)C1=CCCO1
| false
|
CCC(C)(C)C1CCCC1
|
C1=COCC1
| 159.166
| 33.1848
| 0.14398
| 4
| 0
| 15
| 67.16
|
CC1=CN=C(S1)C(=O)C#N
|
Cc1cnc(C(=O)C#N)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 152.178
| 36.7945
| 1.1578
| 4
| 0
| 14
| 53.75
|
COC(=CC)S(=O)(=O)C#N
|
CC=C(OC)S(=O)(=O)C#N
| false
|
CCC(CC)C(C)(C)CC
| 161.182
| 35.2988
| 0.38998
| 4
| 0
| 17
| 67.16
|
|
CC1=C(ONC=O)SC=C1
|
Cc1ccsc1ONC=O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 157.194
| 38.8837
| 1.09632
| 3
| 1
| 17
| 38.33
|
N=C1CN(CC=O)C(=S)N1
|
N=C1CN(CC=O)C(=S)N1
| true
|
CCCC1CC(C)CC1C
|
N=C1CNC(=S)N1
| 157.198
| 41.0974
| -0.64733
| 3
| 2
| 17
| 56.19
|
CC1(CC1)N1C=C(Cl)C=N1
|
CC1(n2cc(Cl)cn2)CC1
| false
|
CC1CCC(C2(C)CC2)C1
|
c1cnn(C2CC2)c1
| 156.616
| 40.119
| 2.0455
| 2
| 0
| 19
| 17.82
|
S=C1NOCCC2CCN12
|
S=C1NOCCC2CCN12
| true
|
CC1CCCCC2CCC12
|
S=C1NOCCC2CCN12
| 158.226
| 41.4137
| 0.2705
| 2
| 1
| 20
| 24.5
|
CNC(CNC(N)=S)C#C
|
C#CC(CNC(N)=S)NC
| false
|
CCC(CC)CCC(C)C
| 157.242
| 46.4688
| -0.9592
| 2
| 3
| 21
| 50.08
|
|
O=S1(=O)CC=C(CO1)C#C
|
C#CC1=CCS(=O)(=O)OC1
| false
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)CC=CCO1
| 158.178
| 36.6548
| -0.094
| 3
| 0
| 16
| 43.37
|
CC1=C(CO)N=C(S1)C#C
|
C#Cc1nc(CO)c(C)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 153.206
| 40.7088
| 0.92512
| 3
| 1
| 17
| 33.12
|
NC1=CC(Cl)=C(Cl)C=C1O
|
Nc1cc(Cl)c(Cl)cc1O
| false
|
CC1CC(C)C(C)CC1C
|
c1ccccc1
| 178.018
| 42.5392
| 2.2812
| 2
| 2
| 15
| 46.25
|
CC1=CN(N)S(=O)(=O)NC1
|
CC1=CN(N)S(=O)(=O)NC1
| true
|
CC1CCC(C)(C)C(C)C1
|
O=S1(=O)NC=CCN1
| 163.202
| 36.7059
| -1.0861
| 3
| 2
| 19
| 75.43
|
CC(OC1=NSC=N1)C#C
|
C#CC(C)Oc1ncsn1
| false
|
CCC(C)CC1CCCC1
|
c1ncsn1
| 154.194
| 38.832
| 0.9386
| 4
| 0
| 16
| 35.01
|
NCCNC1=C(Cl)C=CN1
|
NCCNc1[nH]ccc1Cl
| false
|
CCCCC1CCCC1C
|
c1cc[nH]c1
| 159.62
| 43.3468
| 1.0387
| 2
| 3
| 20
| 53.84
|
CC1=CC(=N)NC(=S)NC1
|
CC1=CC(=N)NC(=S)NC1
| true
|
CC1CCC(C)CC(C)C1
|
N=C1C=CCNC(=S)N1
| 155.226
| 45.2201
| 0.38767
| 2
| 3
| 19
| 47.91
|
O=C1NC2=C(NCCN2)S1
|
O=c1[nH]c2c(s1)NCCN2
| false
|
CC1CC2CCCCC2C1
|
O=c1[nH]c2c(s1)NCCN2
| 157.198
| 41.9191
| 0.2738
| 4
| 3
| 17
| 56.92
|
CN1C=COCCNC1=S
|
CN1C=COCCNC1=S
| true
|
CC1CCCCCCC1C
|
S=C1NC=COCCN1
| 158.226
| 43.4557
| 0.2941
| 2
| 1
| 20
| 24.5
|
CC1C(C)C2=NSC(=O)N12
|
CC1c2nsc(=O)n2C1C
| false
|
CC1CCC2C(C)C(C)C12
|
O=c1snc2n1CC2
| 156.21
| 39.5
| 0.9829
| 4
| 0
| 18
| 34.89
|
CC1CCC2=C(N1)SN=N2
|
CC1CCc2nnsc2N1
| false
|
CC1CCC2CCCC2C1
|
C1CNc2snnc2C1
| 155.226
| 41.3147
| 1.2847
| 4
| 1
| 19
| 37.81
|
COCS(=O)(=O)C1(C)CC1
|
COCS(=O)(=O)C1(C)CC1
| true
|
CCCC(C)(C)C1(C)CC1
|
C1CC1
| 164.226
| 38.4348
| 0.5576
| 3
| 0
| 22
| 43.37
|
NCCC1=CN(O)C(=N)S1
|
N=c1sc(CCN)cn1O
| false
|
CCCC1CC(C)C(C)C1
|
N=c1[nH]ccs1
| 159.214
| 38.1066
| -0.23243
| 5
| 3
| 19
| 75.03
|
C=C1NC(=S)NC2COC12
|
C=C1NC(=S)NC2COC12
| true
|
CC1CC(C)C2CCC2C1
|
C=C1NC(=S)NC2COC12
| 156.21
| 41.5374
| -0.2548
| 2
| 2
| 18
| 33.29
|
CS(=O)(=O)N(N)CC1CC1
|
CS(=O)(=O)N(N)CC1CC1
| true
|
CC(CC1CC1)C(C)(C)C
|
C1CC1
| 164.23
| 38.4612
| -0.4683
| 3
| 1
| 22
| 63.4
|
CN(C1CC1)S(=O)(=O)C#N
|
CN(C1CC1)S(=O)(=O)C#N
| true
|
CCC(C)(C)C(C)C1CC1
|
C1CC1
| 160.198
| 35.3178
| -0.10852
| 3
| 0
| 18
| 61.17
|
NC1CCC(=C)NS1(=O)=O
|
C=C1CCC(N)S(=O)(=O)N1
| false
|
CC1CCC(C)C(C)(C)C1
|
C=C1CCCS(=O)(=O)N1
| 162.214
| 38.4049
| -0.5019
| 3
| 2
| 20
| 72.19
|
CC1=CC=NC(=O)S1(=O)=O
|
CC1=CC=NC(=O)S1(=O)=O
| true
|
CC1CCCC(C)C1(C)C
|
O=C1N=CC=CS1(=O)=O
| 159.166
| 36.5648
| 0.5094
| 3
| 0
| 15
| 63.57
|
CC(C)N=C1NC=C(N)S1
|
CC(C)N=c1[nH]cc(N)s1
| false
|
CC(C)CC1CCC(C)C1
|
N=c1[nH]ccs1
| 157.242
| 43.7811
| 0.9675
| 3
| 2
| 21
| 54.17
|
CC12CN(C1)C1=C2C=CS1
|
CC12CN(C1)c1sccc12
| false
|
CC12CC(C1)C1CCCC12
|
c1cc2c(s1)N1CC2C1
| 151.234
| 43.884
| 1.8394
| 2
| 0
| 19
| 3.24
|
OC1=CSN=C1C(=O)C#C
|
C#CC(=O)c1nscc1O
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 153.162
| 36.9423
| 0.6646
| 4
| 1
| 13
| 50.19
|
CN(O)S(=O)(=O)C1CC1N
|
CN(O)S(=O)(=O)C1CC1N
| true
|
CC1CC1C(C)(C)C(C)C
|
C1CC1
| 166.202
| 34.8497
| -1.2632
| 4
| 2
| 20
| 83.63
|
CCN1CCN(C=N)C1=S
|
CCN1CCN(C=N)C1=S
| true
|
CCC1CCC(CC)C1C
|
S=C1NCCN1
| 157.242
| 45.3347
| 0.51587
| 2
| 1
| 21
| 30.33
|
CC(CCS(C)(=O)=O)C=C
|
C=CC(C)CCS(C)(=O)=O
| false
|
CCC(C)CCC(C)(C)C
| 162.254
| 43.6888
| 1.2432
| 2
| 0
| 24
| 34.14
|
|
CCC1=CC(Cl)=C(CO)S1
|
CCc1cc(Cl)c(CO)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 176.668
| 44.6298
| 2.4562
| 2
| 1
| 19
| 20.23
|
NC1=CS(=O)(=O)CC1CO
|
NC1=CS(=O)(=O)CC1CO
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)C=CCC1
| 163.198
| 36.633
| -1.1766
| 4
| 2
| 19
| 80.39
|
O=CC1=NC=C2SC=NN12
|
O=Cc1ncc2scnn12
| false
|
CCC1CCC2CCCC12
|
c1nn2cncc2s1
| 153.166
| 36.2515
| 0.6033
| 5
| 0
| 13
| 47.26
|
CN1CC1C1=COC=C1Cl
|
CN1CC1c1cocc1Cl
| false
|
CC1CCCC1C1CC1C
|
c1cc(C2CN2)co1
| 157.6
| 39.089
| 1.9195
| 2
| 0
| 18
| 16.15
|
N=C1COC=CNC(=S)N1
|
N=C1COC=CNC(=S)N1
| true
|
CC1CCCCCC(C)C1
|
N=C1COC=CNC(=S)N1
| 157.198
| 41.6881
| -0.07083
| 3
| 3
| 17
| 57.14
|
CCN1C(=O)C2=CSN=C12
|
CCN1C(=O)c2csnc21
| false
|
CCC1C(C)C2CCCC12
|
O=C1Nc2nscc21
| 154.194
| 39.4645
| 1.1232
| 3
| 0
| 16
| 33.2
|
C=CCCOS(=O)(=O)C=C
|
C=CCCOS(=O)(=O)C=C
| true
|
CCCCCC(C)(C)CC
| 162.21
| 39.8828
| 1.0524
| 3
| 0
| 20
| 43.37
|
|
O=C1OC2CCS(=O)(=O)C12
|
O=C1OC2CCS(=O)(=O)C12
| true
|
CC1CC2CCC(C)(C)C12
|
O=C1OC2CCS(=O)(=O)C12
| 162.166
| 32.0718
| -0.9011
| 4
| 0
| 16
| 60.44
|
CC(ON=C)C1=CC=NS1
|
C=NOC(C)c1ccns1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 156.21
| 41.163
| 1.8363
| 4
| 0
| 18
| 34.48
|
CC1(C)CCNNS1(=O)=O
|
CC1(C)CCNNS1(=O)=O
| true
|
CC1(C)CCCCC1(C)C
|
O=S1(=O)CCCNN1
| 164.23
| 38.7542
| -0.4073
| 3
| 2
| 22
| 58.2
|
CCN(C)S(=O)(=O)NC=O
|
CCN(C)S(=O)(=O)NC=O
| true
|
CCCC(C)(C)C(C)CC
| 166.202
| 36.4235
| -1.0711
| 3
| 1
| 20
| 66.48
|
|
O=C1CCC2CNC(=S)N12
|
O=C1CCC2CNC(=S)N12
| true
|
CC1CCC2CCC(C)C12
|
O=C1CCC2CNC(=S)N12
| 156.21
| 40.4687
| -0.1345
| 2
| 1
| 18
| 32.34
|
CC1C=CC2=C1NSC2=N
|
CC1C=Cc2c1[nH]sc2=N
| false
|
CC1CCC2C(C)CCC12
|
N=c1s[nH]c2c1C=CC2
| 152.222
| 41.9734
| 1.68597
| 2
| 2
| 18
| 39.64
|
CC1=C(Cl)C(Cl)=C2CCN12
|
Cc1c(Cl)c(Cl)c2n1CC2
| false
|
CC1C(C)C2CCC2C1C
|
c1cc2n(c1)CC2
| 176.046
| 42.893
| 2.65942
| 1
| 0
| 17
| 4.93
|
CCC1CCC2=C1SN=N2
|
CCC1CCc2nnsc21
| false
|
CCC1CCC2CCCC12
|
C1Cc2nnsc2C1
| 154.238
| 41.262
| 1.9779
| 3
| 0
| 20
| 25.78
|
CC1N=CNC=CS1(=O)=O
|
CC1N=CNC=CS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)C=CNC=NC1
| 160.198
| 39.1495
| -0.1501
| 4
| 1
| 18
| 58.53
|
CN(C)C1=C(SN=N1)C=O
|
CN(C)c1nnsc1C=O
| false
|
CCC1CCCC1C(C)C
|
c1csnn1
| 157.198
| 39.6235
| 0.4166
| 5
| 0
| 17
| 46.09
|
CCC1=CCCCS1(=O)=O
|
CCC1=CCCCS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)C=CCCC1
| 160.238
| 41.3948
| 1.4889
| 2
| 0
| 22
| 34.14
|
C=C1C(=O)NC2=C1C=CS2
|
C=C1C(=O)Nc2sccc21
| false
|
CC1CC2CCCC2C1C
|
C=C1C(=O)Nc2sccc21
| 151.19
| 41.9827
| 1.7134
| 2
| 1
| 15
| 29.1
|
CC1CN1C1=NSN=C1C
|
Cc1nsnc1N1CC1C
| false
|
CC1CCCC1C1CC1C
|
c1nsnc1N1CC1
| 155.226
| 41.454
| 1.05502
| 4
| 0
| 19
| 28.79
|
CCN(NC)S(=O)(=O)C=C
|
C=CS(=O)(=O)N(CC)NC
| false
|
CCC(CC)C(C)(C)CC
| 164.23
| 40.5565
| -0.084
| 3
| 1
| 22
| 49.41
|
|
CCN1CC=NNS1(=O)=O
|
CCN1CC=NNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)NCC=NN1
| 163.202
| 37.7945
| -0.8579
| 3
| 1
| 19
| 61.77
|
NC(=N)CS(=O)(=O)CCO
|
N=C(N)CS(=O)(=O)CCO
| false
|
CCCC(C)(C)CC(C)C
| 166.202
| 37.6537
| -1.67053
| 4
| 3
| 20
| 104.24
|
|
CC1(C)CN(N)S(=O)(=O)C1
|
CC1(C)CN(N)S(=O)(=O)C1
| true
|
CC1CC(C)(C)CC1(C)C
|
O=S1(=O)CCCN1
| 164.23
| 38.4612
| -0.4683
| 3
| 1
| 22
| 63.4
|
CC(C)(CN)C1=NC=CS1
|
CC(C)(CN)c1nccs1
| false
|
CCC(C)(C)C1CCCC1
|
c1cscn1
| 156.254
| 44.1944
| 1.3794
| 3
| 1
| 22
| 38.91
|
OC1C=CC2CN2S1(=O)=O
|
O=S1(=O)C(O)C=CC2CN21
| false
|
CC1CCC2CC2C1(C)C
|
O=S1(=O)CC=CC2CN21
| 161.182
| 34.5606
| -1.1114
| 3
| 1
| 17
| 57.38
|
CS(=O)(=O)OCC(=C)C=C
|
C=CC(=C)COS(C)(=O)=O
| false
|
CCC(C)CCC(C)(C)C
| 162.21
| 40.1328
| 0.7048
| 3
| 0
| 20
| 43.37
|
|
CN1CCC(NC1=S)C=O
|
CN1CCC(C=O)NC1=S
| false
|
CCC1CCC(C)C(C)C1
|
S=C1NCCCN1
| 158.226
| 42.8327
| -0.2361
| 2
| 1
| 20
| 32.34
|
CC1=C(N)SC=C1CCN
|
Cc1c(CCN)csc1N
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 156.254
| 46.2268
| 1.13992
| 3
| 2
| 22
| 52.04
|
NCC1CCC2=C1N=CS2
|
NCC1CCc2scnc21
| false
|
CCC1CCC2CCCC12
|
c1nc2c(s1)CCC2
| 154.238
| 42.2304
| 1.1316
| 3
| 1
| 20
| 38.91
|
CC=C(C)C1=CSC=C1Cl
|
CC=C(C)c1cscc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 172.68
| 48.654
| 3.8247
| 1
| 0
| 19
| 0
|
CN1C(=O)SC2=C1NC=N2
|
Cn1c(=O)sc2nc[nH]c21
| false
|
CC1CC2CCCC2C1C
|
O=c1[nH]c2[nH]cnc2s1
| 155.182
| 39.2117
| 0.3231
| 4
| 1
| 15
| 50.68
|
CC(C)N(C=N)S(N)(=O)=O
|
CC(C)N(C=N)S(N)(=O)=O
| true
|
CCC(C(C)C)C(C)(C)C
| 165.218
| 38.8659
| -0.49263
| 3
| 2
| 21
| 87.25
|
|
CC1=CC(=CS1)C#CC=O
|
Cc1cc(C#CC=O)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 150.202
| 41.998
| 1.60692
| 2
| 0
| 16
| 17.07
|
CC(C)C1=CC(=O)SN1O
|
CC(C)c1cc(=O)sn1O
| false
|
CC1CC(C)C(C(C)C)C1
|
O=c1cc[nH]s1
| 159.21
| 39.8525
| 1.2705
| 4
| 1
| 19
| 42.23
|
CCNC1=NC=C(CC)S1
|
CCNc1ncc(CC)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 156.254
| 45.6557
| 2.1373
| 3
| 1
| 22
| 24.92
|
CN1CC(=C)N(C=N)C1=S
|
C=C1CN(C)C(=S)N1C=N
| false
|
CCC1C(C)CC(C)C1C
|
C=C1CNC(=S)N1
| 155.226
| 44.9907
| 0.63947
| 2
| 1
| 19
| 30.33
|
NC(=N)CC1=CSC(=O)N1
|
N=C(N)Cc1csc(=O)[nH]1
| false
|
CC(C)CC1CCC(C)C1
|
O=c1[nH]ccs1
| 157.198
| 40.5578
| -0.08513
| 3
| 3
| 17
| 82.73
|
CC=CC1=CSN(O)C1=N
|
CC=Cc1csn(O)c1=N
| false
|
CCCC1CCC(C)C1C
|
N=c1ccs[nH]1
| 156.21
| 40.0562
| 1.29947
| 4
| 2
| 18
| 49.01
|
CCC1=CC2=C(CNC2)S1
|
CCc1cc2c(s1)CNC2
| false
|
CCC1CC2CCCC2C1
|
c1cc2c(s1)CNC2
| 153.25
| 44.2407
| 1.9137
| 2
| 1
| 21
| 12.03
|
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