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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCS(=O)(=O)CC(C)O
|
CNCS(=O)(=O)CC(C)O
| true
|
CCCC(C)(C)CC(C)C
| 167.23
| 39.3943
| -1.0411
| 4
| 2
| 23
| 66.4
|
|
CCN(C(N)=S)C(=C)C#N
|
C=C(C#N)N(CC)C(N)=S
| false
|
CCC(C)C(CC)C(C)C
| 155.226
| 43.9184
| 0.58918
| 2
| 1
| 19
| 53.05
|
|
C#CC=CCC1=NSC=N1
|
C#CC=CCc1ncsn1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 150.206
| 41.586
| 1.27
| 3
| 0
| 16
| 25.78
|
CN1C(CNC1=S)C1CC1
|
CN1C(=S)NCC1C1CC1
| false
|
CC1CCC(C2CC2)C1C
|
S=C1NCC(C2CC2)N1
| 156.254
| 44.8757
| 0.5849
| 1
| 1
| 22
| 15.27
|
CCC1=CSC(O1)=NNC
|
CCc1csc(=NNC)o1
| false
|
CCCC1CCC(CC)C1
|
N=c1occs1
| 158.226
| 40.5857
| 0.9386
| 4
| 1
| 20
| 37.53
|
CN1CCC=CCNC1=S
|
CN1CCC=CCNC1=S
| true
|
CC1CCCCCCC1C
|
S=C1NCC=CCCN1
| 156.254
| 46.9877
| 0.7526
| 1
| 1
| 22
| 15.27
|
CC(=C)C(C)(O)S(O)(=O)=O
|
C=C(C)C(C)(O)S(=O)(=O)O
| false
|
CC(C)C(C)(C)C(C)(C)C
| 166.198
| 36.9864
| 0.1588
| 3
| 2
| 20
| 74.6
|
|
O=S1(=O)NC2C3COC1C23
|
O=S1(=O)NC2C3COC1C32
| false
|
CC1(C)CC2C3CCC1C32
|
O=S1(=O)NC2C3COC1C32
| 161.182
| 32.5635
| -1.1097
| 3
| 1
| 17
| 55.4
|
NC1=C(SC=C1)C(=C)C#N
|
C=C(C#N)c1sccc1N
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 150.206
| 43.3784
| 1.86708
| 3
| 1
| 16
| 49.81
|
CC1=C(O)SC(CN)=C1O
|
Cc1c(O)sc(CN)c1O
| false
|
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 159.21
| 40.277
| 0.92642
| 4
| 3
| 19
| 66.48
|
CC1CC2NNC(=S)NC12
|
CC1CC2NNC(=S)NC12
| true
|
CC1CCC2CC(C)C2C1
|
S=C1NNC2CCC2N1
| 157.242
| 43.3621
| -0.2543
| 2
| 3
| 21
| 36.09
|
CC(C)CC1=NC(N)=CS1
|
CC(C)Cc1nc(N)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1cscn1
| 156.254
| 45.0684
| 1.9238
| 3
| 1
| 22
| 38.91
|
CC1=NN2C=C(C)N=C2S1
|
Cc1cn2nc(C)sc2n1
| false
|
CC1CC2CC(C)CC2C1
|
c1cn2ncsc2n1
| 153.21
| 40.338
| 1.40764
| 4
| 0
| 17
| 30.19
|
CN=C1C=NC=CC(Cl)=C1
|
CN=c1cnccc(Cl)c1
| false
|
CCC1CCCCC(C)C1
|
N=c1ccccnc1
| 154.6
| 40.734
| 1.2655
| 2
| 0
| 17
| 25.25
|
CN1CCC(N)CNC1=S
|
CN1CCC(N)CNC1=S
| true
|
CC1CCC(C)C(C)CC1
|
S=C1NCCCCN1
| 159.258
| 45.8231
| -0.4763
| 2
| 2
| 23
| 41.29
|
CC(=O)N(C1CC1)C(N)=S
|
CC(=O)N(C(N)=S)C1CC1
| false
|
CC(C)C(C(C)C)C1CC1
|
C1CC1
| 158.226
| 42.3274
| 0.2409
| 2
| 1
| 20
| 46.33
|
O=S1(=O)CC2=NC=CC=C12
|
O=S1(=O)Cc2ncccc21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)Cc2ncccc21
| 155.178
| 35.1268
| 0.3689
| 3
| 0
| 15
| 47.03
|
CNC1=CC(Cl)=CN1OC
|
CNc1cc(Cl)cn1OC
| false
|
CCC1CC(C)CC1CC
|
c1cc[nH]c1
| 160.604
| 41.4927
| 1.2416
| 3
| 1
| 19
| 26.19
|
CCN1C=C(Cl)C(CC)=C1
|
CCc1cn(CC)cc1Cl
| false
|
CCC1CC(C)C(CC)C1
|
c1cc[nH]c1
| 157.644
| 44.494
| 2.7238
| 1
| 0
| 22
| 4.93
|
C1C2C=CC3=C(C=NS3)N12
|
C1=CC2CN2c2cnsc21
| false
|
C1CC2CCC3CC3C2C1
|
C1=CC2CN2c2cnsc21
| 150.206
| 42.282
| 1.3585
| 3
| 0
| 16
| 15.9
|
O=CC1C=CCOS1(=O)=O
|
O=CC1C=CCOS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CC=CCO1
| 162.166
| 33.8638
| -0.5299
| 4
| 0
| 16
| 60.44
|
CCC(C)N(N)S(C)(=O)=O
|
CCC(C)N(N)S(C)(=O)=O
| true
|
CCC(C)C(C)C(C)(C)C
| 166.246
| 40.6232
| -0.0798
| 3
| 1
| 24
| 63.4
|
|
C1CC1N1CC2=NSN=C12
|
C1CC1N1Cc2nsnc21
| false
|
C1CC2CC(C3CC3)C2C1
|
C1CC1N1Cc2nsnc21
| 153.21
| 39.114
| 1.0205
| 4
| 0
| 17
| 29.02
|
COC1=NSC=C1C(C)=O
|
COc1nscc1C(C)=O
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 157.194
| 38.6705
| 1.3543
| 4
| 0
| 17
| 39.19
|
CC(C)CC(=C)S(O)(=O)=O
|
C=C(CC(C)C)S(=O)(=O)O
| false
|
CC(C)CC(C)C(C)(C)C
| 164.226
| 40.1436
| 1.434
| 2
| 1
| 22
| 54.37
|
|
NC1=CSN=C1C1CCN1
|
Nc1csnc1C1CCN1
| false
|
CC1CCCC1C1CCC1
|
c1cc(C2CCN2)ns1
| 155.226
| 41.8871
| 0.7597
| 4
| 2
| 19
| 50.94
|
CC(C)(N)C1=C(N)C=CS1
|
CC(C)(N)c1sccc1N
| false
|
CC1CCCC1C(C)(C)C
|
c1ccsc1
| 156.254
| 45.9448
| 1.5241
| 3
| 2
| 22
| 52.04
|
CN1C(=S)N2CC2(C)C1=O
|
CN1C(=O)C2(C)CN2C1=S
| false
|
CC1C(C)C2CC2(C)C1C
|
O=C1NC(=S)N2CC12
| 156.21
| 40.479
| -0.1824
| 2
| 0
| 18
| 23.32
|
O=S1(=O)OCCC2CCN12
|
O=S1(=O)OCCC2CCN21
| false
|
CC1(C)CCCC2CCC21
|
O=S1(=O)OCCC2CCN21
| 163.198
| 34.5998
| -0.2742
| 3
| 0
| 19
| 46.61
|
CN1C(=O)SC=C1C1CC1
|
Cn1c(C2CC2)csc1=O
| false
|
CC1CCC(C2CC2)C1C
|
O=c1[nH]c(C2CC2)cs1
| 155.222
| 41.535
| 1.3242
| 3
| 0
| 19
| 22
|
CN(O)C(=S)N1C=CC=C1
|
CN(O)C(=S)n1cccc1
| false
|
CC(C)C(C)C1CCCC1
|
c1cc[nH]c1
| 156.21
| 41.9775
| 0.9421
| 3
| 1
| 18
| 28.4
|
NC1=NSC2=C1C=C(O)C2
|
Nc1nsc2c1C=C(O)C2
| false
|
CC1CC2CCC(C)C2C1
|
C1=Cc2cnsc2C1
| 154.194
| 40.8362
| 1.1803
| 4
| 2
| 16
| 59.14
|
COCC1=C(C)C(Cl)=CS1
|
COCc1scc(Cl)c1C
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 176.668
| 44.779
| 2.85632
| 2
| 0
| 19
| 9.23
|
COC1CCS(=O)(=O)C1=O
|
COC1CCS(=O)(=O)C1=O
| true
|
CCC1CCC(C)(C)C1C
|
O=C1CCCS1(=O)=O
| 164.182
| 34.2078
| -0.6535
| 4
| 0
| 18
| 60.44
|
CCC1=C(SC(=O)N1)C=C
|
C=Cc1sc(=O)[nH]c1CC
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 155.222
| 44.4087
| 1.6418
| 2
| 1
| 19
| 32.86
|
NC1=C(CC2CO2)C=CS1
|
Nc1sccc1CC1CO1
| false
|
CC1CCCC1CC1CC1
|
c1cc(CC2CO2)cs1
| 155.222
| 42.1754
| 1.2716
| 3
| 1
| 19
| 38.55
|
ClC1=CN2C3CC3NC2=C1
|
Clc1cc2n(c1)C1CC1N2
| false
|
CC1CC2CC3CC3C2C1
|
c1cc2n(c1)C1CC1N2
| 154.6
| 40.5067
| 1.8804
| 2
| 1
| 17
| 16.96
|
CCNC(CN)S(N)(=O)=O
|
CCNC(CN)S(N)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 167.234
| 39.6263
| -1.8308
| 4
| 3
| 23
| 98.21
|
|
CC(C)CNC1=CN=CS1
|
CC(C)CNc1cncs1
| false
|
CC(C)CCC1CCCC1
|
c1cscn1
| 156.254
| 45.4417
| 2.211
| 3
| 1
| 22
| 24.92
|
ON1SC2=C(NC=C2)C1=N
|
N=c1c2[nH]ccc2sn1O
| false
|
CC1CC2CCCC2C1C
|
N=c1[nH]sc2cc[nH]c12
| 155.182
| 37.2049
| 0.74767
| 4
| 3
| 15
| 64.8
|
CC1(C)C2NC(=S)N(O)C12
|
CC1(C)C2NC(=S)N(O)C21
| false
|
CC1CC2C(C1C)C2(C)C
|
S=C1NC2CC2N1
| 158.226
| 40.7162
| 0.3427
| 2
| 2
| 20
| 35.5
|
CC1=C(Cl)C=CN1NC=O
|
Cc1c(Cl)ccn1NC=O
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 158.588
| 39.6037
| 1.14982
| 2
| 1
| 17
| 34.03
|
NC1=C(CC=C)SC(=O)S1
|
C=CCc1sc(=O)sc1N
| false
|
CCCC1CC(C)CC1C
|
O=c1sccs1
| 173.262
| 46.7794
| 1.4805
| 4
| 1
| 17
| 43.09
|
CONC(=N)C1=CSN=C1
|
CONC(=N)c1cnsc1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 157.198
| 39.0874
| 0.61947
| 4
| 2
| 17
| 58
|
OC1CC1C1=NSC=C1O
|
Oc1csnc1C1CC1O
| false
|
CC1CCCC1C1CC1C
|
c1cc(C2CC2)ns1
| 157.194
| 37.1436
| 0.6969
| 4
| 2
| 17
| 53.35
|
CC1CC1N1C=NSC1=O
|
CC1CC1n1cnsc1=O
| false
|
CC1CCCC1C1CC1C
|
O=c1sncn1C1CC1
| 156.21
| 39.192
| 0.8857
| 4
| 0
| 18
| 34.89
|
ClC1=C(CCC#N)SN=C1
|
N#CCCc1sncc1Cl
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 172.64
| 41.058
| 2.25268
| 3
| 0
| 15
| 36.68
|
C=CCNCC1=NSN=C1
|
C=CCNCc1cnsn1
| false
|
CCCCCC1CCCC1
|
c1cnsn1
| 155.226
| 41.8127
| 0.8137
| 4
| 1
| 19
| 37.81
|
OCC1NC2=C1NSC2=N
|
N=c1s[nH]c2c1NC2CO
| false
|
CCC1CC2C(C)CCC12
|
N=c1s[nH]c2c1NC2
| 157.198
| 37.9739
| 0.01457
| 4
| 4
| 17
| 71.9
|
CC1=CN2OCCN=C2S1
|
CC1=CN2OCCN=C2S1
| true
|
CC1CC2CCCCC2C1
|
C1=CN2OCCN=C2S1
| 156.21
| 41.441
| 1.1977
| 4
| 0
| 18
| 24.83
|
N#CCNCC1=CN=NS1
|
N#CCNCc1cnns1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 154.198
| 37.2287
| 0.15128
| 5
| 1
| 16
| 61.6
|
CC1(C)C2N1C(=S)NC2=O
|
CC1(C)C2C(=O)NC(=S)N21
| false
|
CC1CC(C)C2C1C2(C)C
|
O=C1NC(=S)N2CC12
| 156.21
| 40.4467
| -0.1361
| 2
| 1
| 18
| 32.11
|
C=CC1NC(=S)NCC1=O
|
C=CC1NC(=S)NCC1=O
| true
|
CCC1CC(C)CCC1C
|
O=C1CNC(=S)NC1
| 156.21
| 42.7284
| -0.4122
| 2
| 2
| 18
| 41.13
|
NC(CO)C1=CSC=C1O
|
NC(CO)c1cscc1O
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 159.21
| 39.998
| 0.4458
| 4
| 3
| 19
| 66.48
|
NC1=CC2=C(SC=N2)C=N1
|
Nc1cc2ncsc2cn1
| false
|
CC1CCC2CCCC2C1
|
c1cc2ncsc2cn1
| 151.194
| 41.8274
| 1.2735
| 4
| 1
| 15
| 51.8
|
CC1(C)CS(=O)(=O)CC1O
|
CC1(C)CS(=O)(=O)CC1O
| true
|
CC1CC(C)(C)CC1(C)C
|
O=S1(=O)CCCC1
| 164.226
| 38.4416
| -0.1981
| 3
| 1
| 22
| 54.37
|
CC1NC1C1=CSC(=O)N1
|
CC1NC1c1csc(=O)[nH]1
| false
|
CC1CCC(C2CC2C)C1
|
O=c1[nH]c(C2CN2)cs1
| 156.21
| 40.2784
| 0.4692
| 3
| 2
| 18
| 54.8
|
CC1=CC2=C(SC=C2Cl)S1
|
Cc1cc2c(Cl)csc2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsc2s1
| 188.704
| 49.449
| 3.92462
| 2
| 0
| 15
| 0
|
CC(=O)NC1CNS1(=O)=O
|
CC(=O)NC1CNS1(=O)=O
| true
|
CC(C)CC1CCC1(C)C
|
O=S1(=O)CCN1
| 164.186
| 34.5272
| -1.6184
| 3
| 2
| 18
| 75.27
|
S=C1N2CC2C2=CC=NN12
|
S=C1N2CC2c2ccnn21
| false
|
CC1C2CCCC2C2CC12
|
S=C1N2CC2c2ccnn21
| 151.194
| 39.67
| 0.3864
| 3
| 0
| 15
| 20.83
|
CC(C)(N)C1=CSC=C1O
|
CC(C)(N)c1cscc1O
| false
|
CC1CCCC1C(C)(C)C
|
c1ccsc1
| 157.238
| 43.1972
| 1.6475
| 3
| 2
| 21
| 46.25
|
CC#CC=CNC(=S)NN
|
CC#CC=CNC(=S)NN
| true
|
CCCCCCC(C)CC
| 155.226
| 45.6468
| -0.1388
| 2
| 3
| 19
| 50.08
|
|
NCC(O)C1=CSC=C1O
|
NCC(O)c1cscc1O
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 159.21
| 39.998
| 0.4458
| 4
| 3
| 19
| 66.48
|
NC(=S)N1C2CC1C=CC2
|
NC(=S)N1C2C=CCC1C2
| false
|
CC(C)C1C2CCCC1C2
|
C1=CC2CC(C1)N2
| 154.238
| 44.5744
| 0.6328
| 1
| 1
| 20
| 29.26
|
C1NN=COC2=C1C=NS2
|
C1=NNCc2cnsc2O1
| false
|
C1CCC2CCCC2CC1
|
C1=NNCc2cnsc2O1
| 155.182
| 38.0737
| 0.5684
| 5
| 1
| 15
| 46.51
|
CC1NC1C1=C(N)C=NS1
|
CC1NC1c1sncc1N
| false
|
CC1CCCC1C1CC1C
|
c1cc(C2CN2)sn1
| 155.226
| 41.8651
| 0.7581
| 4
| 2
| 19
| 60.85
|
CCC12CN1C(=S)NNC2
|
CCC12CNNC(=S)N1C2
| false
|
CCC12CCCC(C)C1C2
|
S=C1NNCC2CN12
| 157.242
| 43.4644
| -0.1565
| 2
| 2
| 21
| 27.07
|
NC(=N)C1=C(O)SC=C1N
|
N=C(N)c1c(N)csc1O
| false
|
CC(C)C1C(C)CCC1C
|
c1ccsc1
| 157.198
| 41.4123
| 0.31997
| 4
| 4
| 17
| 96.12
|
CC(CC#C)C1=CC=NS1
|
C#CCC(C)c1ccns1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 151.234
| 43.979
| 2.2699
| 2
| 0
| 19
| 12.89
|
NC(=S)NC1(CCC1)C=C
|
C=CC1(NC(N)=S)CCC1
| false
|
CCC1(CC(C)C)CCC1
|
C1CCC1
| 156.254
| 46.7001
| 0.9283
| 1
| 2
| 22
| 38.05
|
COC1CC2=NSC=C2O1
|
COC1Cc2nscc2O1
| false
|
CCC1CC2CCCC2C1
|
c1snc2c1OCC2
| 157.194
| 37.243
| 1.0505
| 4
| 0
| 17
| 31.35
|
CC(N)(CS(O)(=O)=O)C=C
|
C=CC(C)(N)CS(=O)(=O)O
| false
|
CCC(C)(C)CC(C)(C)C
| 165.214
| 39.205
| -0.2224
| 3
| 2
| 21
| 80.39
|
|
NC(=N)S(=O)(=O)C(=C)C#C
|
C#CC(=C)S(=O)(=O)C(=N)N
| false
|
CCC(C)C(C)(C)C(C)C
| 158.182
| 38.8069
| -0.55843
| 3
| 2
| 16
| 84.01
|
|
COCS(=O)(=O)C#CC#C
|
C#CC#CS(=O)(=O)COC
| false
|
CCCCC(C)(C)CCC
| 158.178
| 37.4048
| -0.4008
| 3
| 0
| 16
| 43.37
|
|
N=CN(C=O)S(=O)(=O)C#C
|
C#CS(=O)(=O)N(C=N)C=O
| false
|
CCC(CC)C(C)(C)CC
| 160.154
| 34.4395
| -1.02763
| 4
| 1
| 14
| 78.3
|
|
ClC1=C(NC=C1)C=CC=C
|
C=CC=Cc1[nH]ccc1Cl
| false
|
CCCCC1CCCC1C
|
c1cc[nH]c1
| 153.612
| 45.0337
| 2.8673
| 0
| 1
| 18
| 15.79
|
OC1=CC(CC2CN2)=NS1
|
Oc1cc(CC2CN2)ns1
| false
|
CC1CCC(CC2CC2)C1
|
c1cc(CC2CN2)ns1
| 156.21
| 39.2735
| 0.363
| 4
| 2
| 18
| 55.06
|
CC(C)=C(C)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(C)=C(C)C
| false
|
CCC(C)(C)C(C)C(C)C
| 158.222
| 41.8008
| 1.3057
| 2
| 0
| 20
| 34.14
|
|
CC1=NC(CC=O)=C(N)S1
|
Cc1nc(CC=O)c(N)s1
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 156.21
| 41.0314
| 0.77512
| 4
| 1
| 18
| 55.98
|
CCS(=O)(=O)C(=C)C(C)O
|
C=C(C(C)O)S(=O)(=O)CC
| false
|
CCC(C)(C)C(C)C(C)C
| 164.226
| 40.2816
| 0.3156
| 3
| 1
| 22
| 54.37
|
|
OC12CCC1S(=O)(=O)NC2
|
O=S1(=O)NCC2(O)CCC21
| false
|
CC1(C)CCC2(C)CCC12
|
O=S1(=O)NCC2CCC21
| 163.198
| 34.8943
| -1.1871
| 3
| 2
| 19
| 66.4
|
CC1=C(Cl)C(=O)C=CN1O
|
Cc1c(Cl)c(=O)ccn1O
| false
|
CC1CCC(C)C(C)C1C
|
O=c1cc[nH]cc1
| 159.572
| 37.6335
| 1.04742
| 3
| 1
| 16
| 42.23
|
CNCC1CC1S(O)(=O)=O
|
CNCC1CC1S(=O)(=O)O
| false
|
CCCC1CC1C(C)(C)C
|
C1CC1
| 165.214
| 37.3703
| -0.5179
| 3
| 2
| 21
| 66.4
|
OC1CC2=CSN=C2C=C1
|
OC1C=Cc2nscc2C1
| false
|
CC1CCC2CCCC2C1
|
C1=Cc2nscc2CC1
| 153.206
| 40.8588
| 1.0733
| 3
| 1
| 17
| 33.12
|
CON1C(C)CNNC1=S
|
CON1C(=S)NNCC1C
| false
|
CCC1C(C)CCCC1C
|
S=C1NCCNN1
| 161.23
| 42.0464
| -0.369
| 3
| 2
| 21
| 36.53
|
N=C1SNC(C=CC#N)=C1
|
N#CC=Cc1cc(=N)s[nH]1
| false
|
CCCCC1CCC(C)C1
|
N=c1cc[nH]s1
| 151.194
| 39.1714
| 1.09245
| 3
| 2
| 15
| 63.43
|
CNC1=CSC(O1)=NN=C
|
C=NN=c1oc(NC)cs1
| false
|
CCCC1CCC(CC)C1
|
N=c1occs1
| 157.198
| 41.2437
| 0.8991
| 5
| 1
| 17
| 49.89
|
CCNC1=CSC(OC)=C1
|
CCNc1csc(OC)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 157.238
| 45.0347
| 2.1885
| 3
| 1
| 21
| 21.26
|
CN(C(N)=S)C(=N)C1CO1
|
CN(C(=N)C1CO1)C(N)=S
| false
|
CC(C)C(C)C(C)C1CC1
|
C1CO1
| 159.214
| 42.0151
| -0.46213
| 3
| 2
| 19
| 65.64
|
CN1CC2=CSN(C)C2=N1
|
CN1CC2=CSN(C)C2=N1
| true
|
CC1CC2CCC(C)C2C1
|
C1=C2CNN=C2NS1
| 155.226
| 43.502
| 0.7228
| 4
| 0
| 19
| 18.84
|
NCC(ONC(N)=S)C=C
|
C=CC(CN)ONC(N)=S
| false
|
CCC(CC)CCC(C)C
| 161.23
| 44.0455
| -0.7355
| 3
| 3
| 21
| 73.3
|
|
CC1(O)CC1C1=CN=NS1
|
CC1(O)CC1c1cnns1
| false
|
CC1(C)CC1C1CCCC1
|
c1nnsc1C1CC1
| 156.21
| 37.8908
| 0.7764
| 4
| 1
| 18
| 46.01
|
OC12CC1S(=O)(=O)N1CC21
|
O=S1(=O)C2CC2(O)C2CN21
| false
|
CC1(C)C2CC2C2(C)CC12
|
O=S1(=O)C2CC2C2CN21
| 161.182
| 32.7686
| -1.4826
| 3
| 1
| 17
| 57.38
|
N=C1SNC2=C1NC2C#C
|
C#CC1Nc2c1[nH]sc2=N
| false
|
CCC1CC2C(C)CCC12
|
N=c1s[nH]c2c1NC2
| 151.194
| 39.7211
| 0.65547
| 3
| 3
| 15
| 51.67
|
NC(=S)NCC#CCC=O
|
NC(=S)NCC#CCC=O
| true
|
CCCCCCCC(C)C
| 156.21
| 43.2451
| -0.588
| 2
| 2
| 18
| 55.12
|
|
CC(C)(C)C=NNC(N)=S
|
CC(C)(C)C=NNC(N)=S
| true
|
CC(C)CCCC(C)(C)C
| 159.258
| 47.8681
| 0.8515
| 2
| 2
| 23
| 50.41
|
|
ON1CC(=CS1(=O)=O)C#C
|
C#CC1=CS(=O)(=O)N(O)C1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)C=CCN1
| 159.166
| 34.3283
| -0.4619
| 3
| 1
| 15
| 57.61
|
NCC1=C(OC=C)N=NS1
|
C=COc1nnsc1CN
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 157.198
| 38.6254
| 0.5191
| 5
| 1
| 17
| 61.03
|
CCCCCC1=CN=NS1
|
CCCCCc1cnns1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 156.254
| 43.138
| 2.2708
| 3
| 0
| 22
| 25.78
|
CNS(=O)(=O)C1CC1OC
|
CNS(=O)(=O)C1CC1OC
| true
|
CCC1CC1C(C)(C)CC
|
C1CC1
| 165.214
| 37.1815
| -0.6771
| 3
| 1
| 21
| 55.4
|
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