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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1NSC(=O)C1=NC
|
CCn1[nH]sc(=O)c1=NC
| false
|
CCC1CCC(C)C1CC
|
N=c1[nH][nH]sc1=O
| 159.214
| 40.0907
| -0.2117
| 4
| 1
| 19
| 50.15
|
CCC(C)S(=O)(=O)CC#C
|
C#CCS(=O)(=O)C(C)CC
| false
|
CCCC(C)(C)C(C)CC
| 160.238
| 42.3728
| 0.8329
| 2
| 0
| 22
| 34.14
|
|
CC12CC1OS(=O)(=O)C2=C
|
C=C1C2(C)CC2OS1(=O)=O
| false
|
CC1C(C)(C)CC2CC21C
|
C=C1C2CC2OS1(=O)=O
| 160.194
| 35.6568
| 0.6387
| 3
| 0
| 18
| 43.37
|
CC(C)OCC1=CSC=N1
|
CC(C)OCc1cscn1
| false
|
CC(C)CCC1CCCC1
|
c1cscn1
| 157.238
| 42.039
| 2.0681
| 3
| 0
| 21
| 22.12
|
COC(C)C(C)S(C)(=O)=O
|
COC(C)C(C)S(C)(=O)=O
| true
|
CCC(C)C(C)C(C)(C)C
| 166.242
| 40.7768
| 0.4544
| 3
| 0
| 24
| 43.37
|
|
CCOC1=C(C)SC(N)=C1
|
CCOc1cc(N)sc1C
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 157.238
| 44.6374
| 2.03742
| 3
| 1
| 21
| 35.25
|
CC1(C)CN1NC(=S)NO
|
CC1(C)CN1NC(=S)NO
| true
|
CCC(C)CC1CC1(C)C
|
C1CN1
| 161.23
| 41.4409
| -0.1511
| 3
| 3
| 21
| 47.3
|
CC(O)C1=NC(C)=C(C)S1
|
Cc1nc(C(C)O)sc1C
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cscn1
| 157.238
| 42.2218
| 1.81324
| 3
| 1
| 21
| 33.12
|
CC(CS(C)(=O)=O)N(C)C
|
CC(CS(C)(=O)=O)N(C)C
| true
|
CC(C)C(C)CC(C)(C)C
| 165.258
| 42.8598
| -0.0189
| 3
| 0
| 25
| 37.38
|
|
CC1=C2OS(=O)(=O)C2=CN1
|
Cc1[nH]cc2c1OS2(=O)=O
| false
|
CC1CCC2C1CC2(C)C
|
O=S1(=O)Oc2c[nH]cc21
| 159.166
| 33.3435
| 0.40422
| 3
| 1
| 15
| 59.16
|
CC1=C(CC=C)OC=C1Cl
|
C=CCc1occ(Cl)c1C
| false
|
CCCC1CCC(C)C1C
|
c1ccoc1
| 156.612
| 42.356
| 2.96992
| 1
| 0
| 19
| 13.14
|
CN=C(N(C)C)S(C)(=O)=O
|
CN=C(N(C)C)S(C)(=O)=O
| true
|
CCC(C(C)C)C(C)(C)C
| 164.23
| 41.8898
| -0.4216
| 3
| 0
| 22
| 49.74
|
|
CCC=C(C)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(C)=CCC
| false
|
CCCC(C)C(C)(C)CC
| 160.238
| 43.1648
| 1.8585
| 2
| 0
| 22
| 34.14
|
|
NCC1=NC2=C(O1)C=CS2
|
NCc1nc2sccc2o1
| false
|
CCC1CC2CCCC2C1
|
c1nc2sccc2o1
| 154.194
| 39.7774
| 1.348
| 4
| 1
| 16
| 52.05
|
CC=CC1=C(N)C(N)=NS1
|
CC=Cc1snc(N)c1N
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 155.226
| 45.6468
| 1.3406
| 4
| 2
| 19
| 64.93
|
CNC(=S)NC1=NOC=C1
|
CNC(=S)Nc1ccon1
| false
|
CCC(C)CC1CCCC1
|
c1cnoc1
| 157.198
| 41.7834
| 0.5908
| 3
| 2
| 17
| 50.09
|
NS(=O)(=O)C1(CCN1)C#C
|
C#CC1(S(N)(=O)=O)CCN1
| false
|
CCC1(C(C)(C)C)CCC1
|
C1CNC1
| 160.198
| 37.2909
| -1.4023
| 3
| 2
| 18
| 72.19
|
CNCC1=C(N)SC(O)=C1
|
CNCc1cc(O)sc1N
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 158.226
| 43.1599
| 0.7553
| 4
| 3
| 20
| 58.28
|
CN1CCCC2=C1C=NS2
|
CN1CCCc2sncc21
| false
|
CC1CCCC2CCCC12
|
c1nsc2c1NCCC2
| 154.238
| 43.705
| 1.5255
| 3
| 0
| 20
| 16.13
|
CCC1=CC(Cl)=CN1N=C
|
C=Nn1cc(Cl)cc1CC
| false
|
CCC1CC(C)CC1CC
|
c1cc[nH]c1
| 156.616
| 43.767
| 2.1676
| 2
| 0
| 19
| 17.29
|
ClC1=CSC2=C1C=NNC2
|
Clc1csc2c1C=NNC2
| false
|
CC1CCC2CCCCC12
|
C1=NNCc2sccc21
| 172.64
| 43.7627
| 1.8386
| 3
| 1
| 15
| 24.39
|
NC1=C(C(=O)NS1)[N+]([O-])=O
|
Nc1s[nH]c(=O)c1[N+](=O)[O-]
| false
|
CC(C)C1C(C)CCC1C
|
O=c1ccs[nH]1
| 161.142
| 36.0065
| -0.0732
| 5
| 2
| 13
| 102.02
|
C=C1CC=NOS(=O)(=O)C1
|
C=C1CC=NOS(=O)(=O)C1
| true
|
CC1CCCCC(C)(C)C1
|
C=C1CC=NOS(=O)(=O)C1
| 161.182
| 37.1208
| 0.2785
| 4
| 0
| 17
| 55.73
|
CCCNS(=O)(=O)C1CC1
|
CCCNS(=O)(=O)C1CC1
| true
|
CCCCC(C)(C)C1CC1
|
C1CC1
| 163.242
| 40.2355
| 0.4782
| 2
| 1
| 23
| 46.17
|
O=C1SC=C2C3OC3CN12
|
O=c1scc2n1CC1OC21
| false
|
CC1CCC2C1CC1CC12
|
O=c1scc2n1CC1OC21
| 155.178
| 36.193
| 0.3633
| 4
| 0
| 15
| 34.53
|
O=C1C=C(CS1(=O)=O)C#N
|
N#CC1=CC(=O)S(=O)(=O)C1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=C1C=CCS1(=O)=O
| 157.15
| 32.4898
| -0.60862
| 4
| 0
| 13
| 75
|
C=CC1=C(NSC1=N)C#N
|
C=Cc1c(C#N)[nH]sc1=N
| false
|
CCC1CCC(C)C1CC
|
N=c1cc[nH]s1
| 151.194
| 39.3304
| 1.07035
| 3
| 2
| 15
| 63.43
|
C=CC1=NC2=C(S1)C=CC2
|
C=Cc1nc2c(s1)C=CC2
| false
|
CCC1CC2CCCC2C1
|
C1=Cc2scnc2C1
| 149.218
| 44.943
| 2.3554
| 2
| 0
| 17
| 12.89
|
CC(C=NN)=CS(N)(=O)=O
|
CC(C=NN)=CS(N)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 163.202
| 39.5436
| -0.8768
| 4
| 2
| 19
| 98.54
|
|
CC12CNC1S(=O)(=O)CC2
|
CC12CCS(=O)(=O)C1NC2
| false
|
CC1(C)CCC2(C)CCC12
|
O=S1(=O)CCC2CNC21
| 161.226
| 38.3015
| -0.2595
| 3
| 1
| 21
| 46.17
|
NCC1CC1C1=CSC=C1
|
NCC1CC1c1ccsc1
| false
|
CCC1CC1C1CCCC1
|
c1cc(C2CC2)cs1
| 153.25
| 44.2214
| 1.8103
| 2
| 1
| 21
| 26.02
|
CN(C=N)C1CCS1(=O)=O
|
CN(C=N)C1CCS1(=O)=O
| true
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)CCC1
| 162.214
| 38.7385
| -0.33013
| 3
| 1
| 20
| 61.23
|
CC(C)N1C(=O)SC=C1N
|
CC(C)n1c(N)csc1=O
| false
|
CC(C)C1C(C)CCC1C
|
O=c1[nH]ccs1
| 158.226
| 43.3764
| 1.0729
| 4
| 1
| 20
| 48.02
|
CC1=CC2=C(CCCO2)S1
|
Cc1cc2c(s1)CCCO2
| false
|
CC1CC2CCCCC2C1
|
c1cc2c(s1)CCCO2
| 154.234
| 42.872
| 2.38152
| 2
| 0
| 20
| 9.23
|
NC1=CC(=O)C2=C1SN=C2
|
NC1=CC(=O)c2cnsc21
| false
|
CC1CC(C)C2CCCC12
|
O=C1C=Cc2sncc21
| 152.178
| 38.6089
| 0.639
| 4
| 1
| 14
| 55.98
|
CC(=O)C1=C(SN=C1)C#C
|
C#Cc1sncc1C(C)=O
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 151.19
| 40.0535
| 1.327
| 3
| 0
| 15
| 29.96
|
C=NOC(=O)C1=CSC=C1
|
C=NOC(=O)c1ccsc1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 155.178
| 39.2835
| 1.5205
| 4
| 0
| 15
| 38.66
|
COS(=O)(=O)C(=CC)C#N
|
CC=C(C#N)S(=O)(=O)OC
| false
|
CCC(CC)C(C)(C)CC
| 161.182
| 35.2988
| 0.38998
| 4
| 0
| 17
| 67.16
|
|
COC1=C(C=NN)C=NS1
|
COc1sncc1C=NN
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.198
| 40.4474
| 0.4443
| 5
| 1
| 17
| 60.5
|
ON1CC2=C(C=NS2)N=C1
|
ON1C=Nc2cnsc2C1
| false
|
CC1CCC2CCCC2C1
|
C1=Nc2cnsc2CN1
| 155.182
| 37.5955
| 1.0077
| 5
| 1
| 15
| 48.72
|
CC1=CC2=CSC(=O)N2N1
|
Cc1cc2csc(=O)n2[nH]1
| false
|
CC1CC2CCC(C)C2C1
|
O=c1scc2cc[nH]n12
| 154.194
| 40.6317
| 0.99752
| 3
| 1
| 16
| 37.27
|
S=C1NOC2=CC=CN2N1
|
S=C1NOc2cccn2N1
| false
|
CC1CCC2CCCC2C1
|
S=C1NOc2cccn2N1
| 155.182
| 40.1544
| 0.2135
| 3
| 2
| 15
| 38.22
|
CN1C=NC2=C1NC(=O)S2
|
Cn1cnc2sc(=O)[nH]c21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2[nH]cnc2s1
| 155.182
| 39.2117
| 0.3231
| 4
| 1
| 15
| 50.68
|
CCC(C)NC1=NN=CS1
|
CCC(C)Nc1nncs1
| false
|
CCC(C)CC1CCCC1
|
c1nncs1
| 157.242
| 43.2847
| 1.7485
| 4
| 1
| 21
| 37.81
|
NCCC1=NS(=O)(=O)C=N1
|
NCCC1=NS(=O)(=O)C=N1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)C=NC=N1
| 161.186
| 38.5182
| -0.8946
| 4
| 1
| 17
| 84.88
|
O=C1NN2C(CS2(=O)=O)=C1
|
O=c1cc2n([nH]1)S(=O)(=O)C2
| false
|
CC1CC2CC(C)(C)C2C1
|
O=c1cc2n([nH]1)S(=O)(=O)C2
| 160.154
| 33.0745
| -1.1321
| 4
| 1
| 14
| 71.93
|
N=C1NS(=O)(=O)CC1C#N
|
N#CC1CS(=O)(=O)NC1=N
| false
|
CCC1CC(C)(C)CC1C
|
N=C1CCS(=O)(=O)N1
| 159.17
| 33.7522
| -0.96355
| 4
| 2
| 15
| 93.81
|
CC1CN(C=C)C(=S)N1N
|
C=CN1CC(C)N(N)C1=S
| false
|
CCC1CC(C)C(C)C1C
|
S=C1NCCN1
| 157.242
| 44.9894
| 0.2946
| 2
| 1
| 21
| 32.5
|
CN(C)N=CC1=CC=NS1
|
CN(C)N=Cc1ccns1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 155.226
| 43.395
| 1.0386
| 4
| 0
| 19
| 28.49
|
ClC1=CN2CCC2=NC1=O
|
O=c1nc2n(cc1Cl)CC2
| false
|
CC1CC2CCC2CC1C
|
O=c1ccn2c(n1)CC2
| 156.572
| 37.211
| 0.4528
| 3
| 0
| 15
| 34.89
|
NC1=NC(=C(N)S1)[N+]([O-])=O
|
Nc1nc([N+](=O)[O-])c(N)s1
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cscn1
| 160.158
| 37.5932
| 0.2157
| 6
| 2
| 14
| 108.07
|
NNS(=O)(=O)C(O)CC=C
|
C=CCC(O)S(=O)(=O)NN
| false
|
CCCC(C)C(C)(C)CC
| 166.202
| 37.0637
| -1.326
| 4
| 3
| 20
| 92.42
|
|
CC(=C)C(N)C1=CSN=C1
|
C=C(C)C(N)c1cnsc1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 154.238
| 43.8564
| 1.719
| 3
| 1
| 20
| 38.91
|
CC12OCCC1OS2(=O)=O
|
CC12OCCC1OS2(=O)=O
| true
|
CC1(C)CC2CCCC21C
|
O=S1(=O)OC2CCOC21
| 164.182
| 32.7668
| -0.1485
| 4
| 0
| 18
| 52.6
|
ON=CC(=C)C1=CC=CS1
|
C=C(C=NO)c1cccs1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 153.206
| 43.6315
| 2.2213
| 3
| 1
| 17
| 32.59
|
OS(=O)(=O)C1CC1C1CC1
|
O=S(=O)(O)C1CC1C1CC1
| false
|
CC(C)(C)C1CC1C1CC1
|
C1CC1C1CC1
| 162.21
| 36.1676
| 0.6727
| 2
| 1
| 20
| 54.37
|
C#CC1=C2C=COC2=NS1
|
C#Cc1snc2occc12
| false
|
CCC1CCC2CCCC12
|
c1cc2csnc2o1
| 149.174
| 39.821
| 1.8706
| 3
| 0
| 13
| 26.03
|
CC(C)C1=CN(C)C(=N)S1
|
CC(C)c1cn(C)c(=N)s1
| false
|
CC(C)C1CC(C)C(C)C1
|
N=c1[nH]ccs1
| 156.254
| 43.2337
| 1.68947
| 3
| 1
| 22
| 28.78
|
CNC1=CSC(=C1)C(C)C
|
CNc1csc(C(C)C)c1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 155.266
| 47.9547
| 2.9132
| 2
| 1
| 23
| 12.03
|
ON(CC1=CSC=C1)C=O
|
O=CN(O)Cc1ccsc1
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 157.194
| 37.7125
| 1.0957
| 3
| 1
| 17
| 40.54
|
O=S1(=O)CC(C=NN1)C#C
|
C#CC1C=NNS(=O)(=O)C1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCC=NN1
| 158.182
| 37.7375
| -0.8454
| 3
| 1
| 16
| 58.53
|
CN(C(C)=O)C1=NC=CS1
|
CC(=O)N(C)c1nccs1
| false
|
CC(C)C(C)C1CCCC1
|
c1cscn1
| 156.21
| 41.198
| 1.1258
| 3
| 0
| 18
| 33.2
|
O=S1(=O)N=CC2=NC=CN12
|
O=S1(=O)N=Cc2nccn21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)N=Cc2nccn21
| 157.154
| 34.1388
| -0.5915
| 4
| 0
| 13
| 64.32
|
CC(OCC#N)S(C)(=O)=O
|
CC(OCC#N)S(C)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 163.198
| 35.8708
| -0.08282
| 4
| 0
| 19
| 67.16
|
|
NC1CCNC2=C1SN=C2
|
NC1CCNc2cnsc21
| false
|
CC1CCCC2CCCC12
|
c1nsc2c1NCCC2
| 155.226
| 42.1491
| 0.9585
| 4
| 2
| 19
| 50.94
|
CCCC1=CSC(O)=C1N
|
CCCc1csc(O)c1N
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 157.238
| 44.3912
| 1.9884
| 3
| 2
| 21
| 46.25
|
CCCCOC1=CN=NS1
|
CCCCOc1cnns1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 158.226
| 40.312
| 1.717
| 4
| 0
| 20
| 35.01
|
CC(C)=C(C)C1=NSC=C1
|
CC(C)=C(C)c1ccsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 153.25
| 46.056
| 2.9564
| 2
| 0
| 21
| 12.89
|
O=CC1COC2=CSC=C12
|
O=CC1COc2cscc21
| false
|
CCC1CCC2CCCC12
|
c1scc2c1CCO2
| 154.19
| 38.619
| 1.423
| 3
| 0
| 16
| 26.3
|
N=C1C=CSN1N=CC#N
|
N#CC=Nn1sccc1=N
| false
|
CCCCC1CCCC1C
|
N=c1ccs[nH]1
| 152.182
| 37.6667
| 0.38655
| 5
| 1
| 14
| 64.93
|
C=CC1CN(N=C)S1(=O)=O
|
C=CC1CN(N=C)S1(=O)=O
| true
|
CCC1CC(CC)C1(C)C
|
O=S1(=O)CCN1
| 160.198
| 39.1598
| -0.198
| 3
| 0
| 18
| 49.74
|
OC1=CSC(=N1)C1COC1
|
Oc1csc(C2COC2)n1
| false
|
CC1CCC(C2CCC2)C1
|
c1csc(C2COC2)n1
| 157.194
| 37.3388
| 0.9625
| 4
| 1
| 17
| 42.35
|
S=C1NCC2CC2CON1
|
S=C1NCC2CC2CON1
| true
|
CC1CCCC2CC2CC1
|
S=C1NCC2CC2CON1
| 158.226
| 41.2854
| 0.0318
| 2
| 2
| 20
| 33.29
|
CC1CC1NC1=NSC=C1
|
CC1CC1Nc1ccsn1
| false
|
CC1CC1CC1CCCC1
|
c1cc(NC2CC2)ns1
| 154.238
| 43.3057
| 1.9634
| 3
| 1
| 20
| 24.92
|
NC(=N)N1C=C(Cl)C(Cl)=C1
|
N=C(N)n1cc(Cl)c(Cl)c1
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cc[nH]c1
| 178.022
| 41.7641
| 1.53647
| 2
| 2
| 15
| 54.8
|
CC1=C(C)C(CC#C)=NS1
|
C#CCc1nsc(C)c1C
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 151.234
| 44.125
| 1.93564
| 2
| 0
| 19
| 12.89
|
OC1=CC2=C(CNC=N2)S1
|
Oc1cc2c(s1)CNC=N2
| false
|
CC1CC2CCCCC2C1
|
C1=Nc2ccsc2CN1
| 154.194
| 40.9755
| 1.2167
| 4
| 2
| 16
| 44.62
|
CC(C#C)N1SC(=O)C=N1
|
C#CC(C)n1ncc(=O)s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1cn[nH]s1
| 154.194
| 39.918
| 0.499
| 4
| 0
| 16
| 34.89
|
CC(=O)C1=C(N)C(C)=NS1
|
CC(=O)c1snc(C)c1N
| false
|
CC(C)C1CCC(C)C1C
|
c1cnsc1
| 156.21
| 41.2679
| 1.23632
| 4
| 1
| 18
| 55.98
|
CNS(=O)(=O)C1(C)CCN1
|
CNS(=O)(=O)C1(C)CCN1
| true
|
CCC(C)(C)C1(C)CCC1
|
C1CNC1
| 164.23
| 39.0042
| -0.7549
| 3
| 2
| 22
| 58.2
|
COCC#CC1=NC=CS1
|
COCC#Cc1nccs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 153.206
| 40.868
| 1.141
| 3
| 0
| 17
| 22.12
|
CC1C(C)=CCNS1(=O)=O
|
CC1=CCNS(=O)(=O)C1C
| false
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)CC=CCN1
| 161.226
| 40.1415
| 0.2542
| 2
| 1
| 21
| 46.17
|
CCCN(C)C1=CN=CS1
|
CCCN(C)c1cncs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 156.254
| 45.675
| 1.9893
| 3
| 0
| 22
| 16.13
|
CC=CN(C=C)C(=S)NN
|
C=CN(C=CC)C(=S)NN
| false
|
CCCC(CC)C(C)CC
| 157.242
| 46.7711
| 0.7137
| 2
| 2
| 21
| 41.29
|
|
C=C(CC1=NC=NS1)C#N
|
C=C(C#N)Cc1ncns1
| false
|
CCC(C)CC1CCCC1
|
c1ncsn1
| 151.194
| 38.366
| 1.16038
| 4
| 0
| 15
| 49.57
|
OC1C2CCC(C2)S1(=O)=O
|
O=S1(=O)C2CCC(C2)C1O
| false
|
CC1C2CCC(C2)C1(C)C
|
O=S1(=O)CC2CCC1C2
| 162.21
| 36.0556
| -0.0981
| 3
| 1
| 20
| 54.37
|
CN1C(CS1(=O)=O)C1CN1
|
CN1C(C2CN2)CS1(=O)=O
| false
|
CC1C(C2CC2)CC1(C)C
|
O=S1(=O)CC(C2CN2)N1
| 162.214
| 37.1285
| -1.398
| 3
| 1
| 20
| 59.32
|
CC=C1OCS(=O)(=O)C1C
|
CC=C1OCS(=O)(=O)C1C
| true
|
CCC1CCC(C)(C)C1C
|
C=C1CS(=O)(=O)CO1
| 162.21
| 38.0908
| 0.6812
| 3
| 0
| 20
| 43.37
|
CC1=NC(ONC=N)=CS1
|
Cc1nc(ONC=N)cs1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 157.198
| 39.3984
| 0.94199
| 4
| 2
| 17
| 58
|
CC=NOCC1=NC=NS1
|
CC=NOCc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 157.198
| 38.864
| 1.0604
| 5
| 0
| 17
| 47.37
|
C=C(C#N)N1SC=NC1=N
|
C=C(C#N)n1scnc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1ncs[nH]1
| 152.182
| 36.9017
| 0.41835
| 5
| 1
| 14
| 65.46
|
CCC(C)(O)C1=NSC=N1
|
CCC(C)(O)c1ncsn1
| false
|
CCC(C)(C)C1CCCC1
|
c1ncsn1
| 158.226
| 39.7708
| 1.1556
| 4
| 1
| 20
| 46.01
|
CC1CS(=O)(=O)C=CC1O
|
CC1CS(=O)(=O)C=CC1O
| true
|
CC1CCC(C)(C)CC1C
|
O=S1(=O)C=CCCC1
| 162.21
| 38.0976
| -0.0745
| 3
| 1
| 20
| 54.37
|
CC#CC#CCS(N)(=O)=O
|
CC#CC#CCS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 157.194
| 39.2002
| -0.6984
| 2
| 1
| 17
| 60.16
|
|
CS(=O)(=O)CC=CCC#N
|
CS(=O)(=O)CC=CCC#N
| true
|
CCCCCCC(C)(C)C
| 159.21
| 39.0808
| 0.50088
| 3
| 0
| 19
| 57.93
|
|
CCCN1C=NCS1(=O)=O
|
CCCN1C=NCS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CN=CN1
| 162.214
| 39.2758
| 0.0276
| 3
| 0
| 20
| 49.74
|
ClC1=CN=NN=C1C1CO1
|
Clc1cnnnc1C1CO1
| false
|
CC1CCCCC1C1CC1
|
c1cc(C2CO2)nnn1
| 157.56
| 33.53
| 0.5963
| 4
| 0
| 14
| 51.2
|
CC1=CC(=O)N(CC#C)S1
|
C#CCn1sc(C)cc1=O
| false
|
CCCC1CC(C)CC1C
|
O=c1ccs[nH]1
| 153.206
| 42.149
| 0.85142
| 3
| 0
| 17
| 22
|
CCC1=NC2=C(OC=N2)S1
|
CCc1nc2ncoc2s1
| false
|
CCC1CC2CCCC2C1
|
c1nc2ncsc2o1
| 154.194
| 39.059
| 1.8467
| 4
| 0
| 16
| 38.92
|
COCC#CCS(N)(=O)=O
|
COCC#CCS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 163.198
| 37.6262
| -1.0753
| 3
| 1
| 19
| 69.39
|
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