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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OS(=O)(=O)C12CC=CC1N2
|
O=S(=O)(O)C12CC=CC1N2
| false
|
CC(C)(C)C12CCCC1C2
|
C1=CC2NC2C1
| 161.182
| 34.9603
| -0.4978
| 3
| 2
| 17
| 76.31
|
CC=C(C#C)S(=O)(=O)C#N
|
C#CC(=CC)S(=O)(=O)C#N
| false
|
CCC(CC)C(C)(C)CC
| 155.178
| 37.1228
| 0.41928
| 3
| 0
| 15
| 57.93
|
|
CC1=C(O)SC(=C1)C(N)=N
|
Cc1cc(C(=N)N)sc1O
| false
|
CC(C)C1CC(C)C(C)C1
|
c1ccsc1
| 156.21
| 41.7369
| 1.04619
| 3
| 3
| 18
| 70.1
|
CC1=CN2OC=NC2=C1Cl
|
Cc1cn2ocnc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2ncon2c1
| 156.572
| 37.205
| 1.88912
| 3
| 0
| 15
| 30.44
|
OC1C2CC3=C(C=CS3)C12
|
OC1C2Cc3sccc3C12
| false
|
CC1C2CC3CCCC3C12
|
c1cc2c(s1)CC1CC21
| 152.218
| 40.2608
| 1.3785
| 2
| 1
| 18
| 20.23
|
NCC1=CSC(N1)=NC=O
|
NCc1csc(=NC=O)[nH]1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]ccs1
| 157.198
| 38.1881
| -0.408
| 3
| 2
| 17
| 71.24
|
CN(C)N=C1OC(C)=NS1
|
Cc1nsc(=NN(C)C)o1
| false
|
CC(C)CC1CCC(C)C1
|
N=c1ocns1
| 159.214
| 38.367
| 0.42182
| 5
| 0
| 19
| 41.63
|
CCN(C(N)=S)C(=C)C#C
|
C#CC(=C)N(CC)C(N)=S
| false
|
CCC(C)C(CC)C(C)C
| 154.238
| 47.1384
| 0.6988
| 1
| 1
| 20
| 29.26
|
|
ClC1=CNC(C#N)=C1C#N
|
N#Cc1[nH]cc(Cl)c1C#N
| false
|
CCC1CCC(C)C1CC
|
c1cc[nH]c1
| 151.556
| 35.2327
| 1.41146
| 2
| 1
| 12
| 63.37
|
CC1=NOC2=C1SN=C2C
|
Cc1nsc2c(C)noc12
| false
|
CC1CCC2C(C)CCC12
|
c1nsc2cnoc12
| 154.194
| 39.155
| 1.90114
| 4
| 0
| 16
| 38.92
|
O=CCC1CCOS1(=O)=O
|
O=CCC1CCOS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCCO1
| 164.182
| 33.9578
| -0.3059
| 4
| 0
| 18
| 60.44
|
COC(C)(C=C)S(O)(=O)=O
|
C=CC(C)(OC)S(=O)(=O)O
| false
|
CCC(C)(CC)C(C)(C)C
| 166.198
| 37.1596
| 0.4228
| 3
| 1
| 20
| 63.6
|
|
C(CC1=NSC=N1)C1CO1
|
c1nc(CCC2CO2)ns1
| false
|
C1CCC(CCC2CC2)C1
|
c1nc(CCC2CO2)ns1
| 156.21
| 37.97
| 0.8695
| 4
| 0
| 18
| 38.31
|
CN1CS(=O)(=O)CCC1=N
|
CN1CS(=O)(=O)CCC1=N
| true
|
CC1CCC(C)(C)CC1C
|
N=C1CCS(=O)(=O)CN1
| 162.214
| 38.7605
| -0.32853
| 3
| 1
| 20
| 61.23
|
CNC12CC1NS(=O)(=O)C2
|
CNC12CC1NS(=O)(=O)C2
| true
|
CCC12CC1CC(C)(C)C2
|
O=S1(=O)CC2CC2N1
| 162.214
| 37.1182
| -1.3501
| 3
| 2
| 20
| 58.2
|
CC1=C2C=NC(=N)C2=CS1
|
Cc1scc2c1C=NC2=N
| false
|
CC1CCC2C(C)CCC12
|
N=C1N=Cc2cscc21
| 150.206
| 43.4787
| 1.81439
| 2
| 1
| 16
| 36.21
|
C1C=NN=CC2=C1C=NS2
|
C1=NN=Cc2sncc2C1
| false
|
C1CCC2CCCC2CC1
|
C1=NN=Cc2sncc2C1
| 151.194
| 41.904
| 1.1039
| 4
| 0
| 15
| 37.61
|
CC1=C(SN=N1)C=CC=O
|
Cc1nnsc1C=CC=O
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 154.194
| 39.744
| 1.05862
| 4
| 0
| 16
| 42.85
|
O=C1CNC2CC2S1(=O)=O
|
O=C1CNC2CC2S1(=O)=O
| true
|
CC1CCC2CC2C1(C)C
|
O=C1CNC2CC2S1(=O)=O
| 161.182
| 34.1225
| -1.3281
| 4
| 1
| 17
| 63.24
|
N=CN1CCC2=C1SN=C2
|
N=CN1CCc2cnsc21
| false
|
CCC1CCC2CCCC12
|
c1nsc2c1CCN2
| 153.21
| 41.9477
| 1.11267
| 3
| 1
| 17
| 39.98
|
CC=NNC(C)S(C)(=O)=O
|
CC=NNC(C)S(C)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 164.23
| 41.6075
| -0.0277
| 4
| 1
| 22
| 58.53
|
|
CC(C=C)C1=CNSC1=N
|
C=CC(C)c1c[nH]sc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1cc[nH]s1
| 154.238
| 43.1364
| 1.84517
| 2
| 2
| 20
| 39.64
|
CC1OC=CC2=C1SN=N2
|
CC1OC=Cc2nnsc21
| false
|
CC1CCCC2CCCC12
|
C1=Cc2nnsc2CO1
| 154.194
| 38.443
| 1.6
| 4
| 0
| 16
| 35.01
|
CN(C)S(=O)(=O)NC(C)=C
|
C=C(C)NS(=O)(=O)N(C)C
| false
|
CC(C)CC(C)(C)C(C)C
| 164.23
| 40.5565
| -0.084
| 2
| 1
| 22
| 49.41
|
|
CC(C)N1C(=N)CNC1=S
|
CC(C)N1C(=N)CNC1=S
| true
|
CC(C)C1C(C)CCC1C
|
N=C1CNC(=S)N1
| 157.242
| 45.3024
| 0.56217
| 2
| 2
| 21
| 39.12
|
CC(C)(C)NC1=CSC=C1
|
CC(C)(C)Nc1ccsc1
| false
|
CC(C)(C)CC1CCCC1
|
c1ccsc1
| 155.266
| 47.6947
| 2.9585
| 2
| 1
| 23
| 12.03
|
C=CC1=C(CC#N)SC=N1
|
C=Cc1ncsc1CC#N
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 150.206
| 41.522
| 1.85218
| 3
| 0
| 16
| 36.68
|
CCNC(=S)NC(=C)C#C
|
C#CC(=C)NC(=S)NCC
| false
|
CCCC(C)CC(C)CC
| 154.238
| 47.3834
| 0.6173
| 1
| 2
| 20
| 24.06
|
|
CCOC1=C(Cl)C=C(C)O1
|
CCOc1oc(C)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1ccoc1
| 160.6
| 39.624
| 2.64012
| 2
| 0
| 19
| 22.37
|
CCC1=CN2N=CSC2=N1
|
CCc1cn2ncsc2n1
| false
|
CCC1CC2CCCC2C1
|
c1cn2ncsc2n1
| 153.21
| 40.242
| 1.3532
| 4
| 0
| 17
| 30.19
|
O=C1CS(=O)(=O)NC11CC1
|
O=C1CS(=O)(=O)NC12CC2
| false
|
CC1CC(C)(C)CC12CC2
|
O=C1CS(=O)(=O)NC12CC2
| 161.182
| 33.8945
| -0.9789
| 3
| 1
| 17
| 63.24
|
CN1C(CCS1(=O)=O)=NO
|
CN1C(=NO)CCS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
N=C1CCS(=O)(=O)N1
| 164.186
| 35.3883
| -0.5606
| 4
| 1
| 18
| 69.97
|
CCNNC(=S)N(C)OC
|
CCNNC(=S)N(C)OC
| true
|
CCCCC(C)C(C)CC
| 163.246
| 44.1824
| -0.1214
| 3
| 2
| 23
| 36.53
|
|
OS(=O)(=O)C=CC=CC=O
|
O=CC=CC=CS(=O)(=O)O
| false
|
CCCCCCC(C)(C)C
| 162.166
| 35.8926
| 0.143
| 3
| 1
| 16
| 71.44
|
|
CN(CCO)C1=CC=CS1
|
CN(CCO)c1cccs1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 157.238
| 44.6748
| 1.1766
| 3
| 1
| 21
| 23.47
|
CC1C2CS(=O)(=O)N(C)N12
|
CC1C2CS(=O)(=O)N(C)N12
| true
|
CC1C2CC(C)(C)C(C)C12
|
O=S1(=O)CC2CN2N1
| 162.214
| 36.6388
| -0.7507
| 3
| 0
| 20
| 40.39
|
NC1=CSC(C2CO2)=C1O
|
Nc1csc(C2CO2)c1O
| false
|
CC1CCC(C2CC2)C1C
|
c1csc(C2CO2)c1
| 157.194
| 39.0892
| 1.1072
| 4
| 2
| 17
| 58.78
|
O=S1(=O)NC2C3CCC1C23
|
O=S1(=O)NC2C3CCC1C32
| false
|
CC1(C)CC2C3CCC1C32
|
O=S1(=O)NC2C3CCC1C32
| 159.21
| 35.8455
| -0.3036
| 2
| 1
| 19
| 46.17
|
O=S1(=O)CC2(CC2)N2CC12
|
O=S1(=O)CC2(CC2)N2CC21
| false
|
CC1(C)CC2(CC2)C2CC21
|
O=S1(=O)CC2(CC2)N2CC21
| 159.21
| 36.2458
| -0.4109
| 3
| 0
| 19
| 37.15
|
ON1CC2CN=CN2C1=S
|
ON1CC2CN=CN2C1=S
| true
|
CC1CC2CCCC2C1C
|
S=C1NCC2CN=CN12
| 157.198
| 40.0765
| -0.3114
| 3
| 1
| 17
| 39.07
|
CNC(=N)C1=CC(O)=CS1
|
CNC(=N)c1cc(O)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 156.21
| 41.8722
| 0.99847
| 3
| 3
| 18
| 56.11
|
CC1=NC(=CO1)S(N)(=O)=O
|
Cc1nc(S(N)(=O)=O)co1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1cocn1
| 162.17
| 32.6132
| -0.36958
| 4
| 1
| 16
| 86.19
|
NC(=N)CC1CS(=O)(=O)O1
|
N=C(N)CC1CS(=O)(=O)O1
| false
|
CC(C)CC1CC(C)(C)C1
|
O=S1(=O)CCO1
| 164.186
| 35.1909
| -0.95893
| 4
| 2
| 18
| 93.24
|
N#CC1CNC2=C1SN=C2
|
N#CC1CNc2cnsc21
| false
|
CCC1CCC2CCCC12
|
c1nsc2c1NCC2
| 151.194
| 38.9577
| 1.17578
| 4
| 1
| 15
| 48.71
|
CC(C)CS(=O)(=O)C1CO1
|
CC(C)CS(=O)(=O)C1CO1
| true
|
CC(C)CC(C)(C)C1CC1
|
C1CO1
| 164.226
| 38.3648
| 0.4135
| 3
| 0
| 22
| 46.67
|
CCC1C=CN(N)S1(=O)=O
|
CCC1C=CN(N)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CC=CN1
| 162.214
| 38.1652
| -0.2022
| 3
| 1
| 20
| 63.4
|
CC#CC1=CSN(C)C1=N
|
CC#Cc1csn(C)c1=N
| false
|
CCCC1CCC(C)C1C
|
N=c1ccs[nH]1
| 152.222
| 41.6967
| 0.93747
| 3
| 1
| 18
| 28.78
|
OC1CC11CNNC(=S)N1
|
OC1CC12CNNC(=S)N2
| false
|
CC1CCCC2(C1)CC2C
|
S=C1NNCC2(CC2)N1
| 159.214
| 40.2269
| -1.5279
| 3
| 4
| 19
| 56.32
|
CC1=C2NC(N)=CC2=CS1
|
Cc1scc2cc(N)[nH]c12
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2cscc2[nH]1
| 152.222
| 45.3251
| 2.12002
| 2
| 2
| 18
| 41.81
|
O=C1CNC2=NSC=C2N1
|
O=C1CNc2nscc2N1
| false
|
CC1CCC2CCCC2C1
|
O=C1CNc2nscc2N1
| 155.182
| 39.2334
| 0.5071
| 4
| 2
| 15
| 54.02
|
CC1=C(O)SC2=C1NN=N2
|
Cc1c(O)sc2nn[nH]c12
| false
|
CC1CC2CCCC2C1C
|
c1cc2[nH]nnc2s1
| 155.182
| 38.1675
| 1.03342
| 4
| 2
| 15
| 61.8
|
CC12CC3NC1C2S3(=O)=O
|
CC12CC3NC1C2S3(=O)=O
| true
|
CC1(C)C2CC3C1C3(C)C2
|
O=S1(=O)C2CC3C(N2)C31
| 159.21
| 36.1435
| -0.5087
| 3
| 1
| 19
| 46.17
|
NCCCS(=O)(=O)NC=N
|
N=CNS(=O)(=O)CCCN
| false
|
CCCCC(C)(C)CCC
| 165.218
| 39.3776
| -1.13833
| 4
| 3
| 21
| 96.04
|
|
CC1=CC2=NC3CC3N2S1
|
CC1=CC2=NC3CC3N2S1
| true
|
CC1CC2CC3CC3C2C1
|
C1=CC2=NC3CC3N2S1
| 152.222
| 42.815
| 1.407
| 3
| 0
| 18
| 15.6
|
CS(=O)(=O)C1=C(N)CCO1
|
CS(=O)(=O)C1=C(N)CCO1
| true
|
CC1CCCC1C(C)(C)C
|
C1=COCC1
| 163.198
| 36.6262
| -0.4209
| 4
| 1
| 19
| 69.39
|
CC1CC2=CSC=C2C1N
|
CC1Cc2cscc2C1N
| false
|
CC1CC2CCCC2C1C
|
c1scc2c1CCC2
| 153.25
| 44.1154
| 1.9401
| 2
| 1
| 21
| 26.02
|
CC1(CCO1)C1=NC=NS1
|
CC1(c2ncns2)CCO1
| false
|
CC1(C2CCCC2)CCC1
|
c1nsc(C2CCO2)n1
| 156.21
| 37.83
| 1.1736
| 4
| 0
| 18
| 35.01
|
CC(OC=C)C1=NC=CS1
|
C=COC(C)c1nccs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 155.222
| 41.811
| 2.3642
| 3
| 0
| 19
| 22.12
|
CNCCC=CS(C)(=O)=O
|
CNCCC=CS(C)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 163.242
| 42.5275
| 0.1542
| 3
| 1
| 23
| 46.17
|
|
CN(C(=N)C=C)C(=S)NO
|
C=CC(=N)N(C)C(=S)NO
| false
|
CCC(C)C(C)C(C)CC
| 159.214
| 43.2069
| 0.34517
| 3
| 3
| 19
| 59.35
|
|
ClC1=CSC(=C1)C(=C)C#N
|
C=C(C#N)c1cc(Cl)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 169.636
| 43.976
| 2.93828
| 2
| 0
| 14
| 23.79
|
O=S1(=O)OC2COCCC12
|
O=S1(=O)OC2COCCC21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)OC2COCCC21
| 164.182
| 33.0168
| -0.4961
| 4
| 0
| 18
| 52.6
|
OCC1=C2SC=CC2=CN1
|
OCc1[nH]cc2ccsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2c[nH]cc2s1
| 153.206
| 42.0985
| 1.7217
| 2
| 2
| 17
| 36.02
|
NN=C1SN2C(=O)CC2=C1
|
NN=c1cc2n(s1)C(=O)C2
| false
|
CCC1CC2CC(C)C2C1
|
N=c1cc2n(s1)C(=O)C2
| 155.182
| 36.3899
| -0.4797
| 5
| 1
| 15
| 60.38
|
CC1=C2OC=NC2=C(N)S1
|
Cc1sc(N)c2ncoc12
| false
|
CC1CC(C)C2CCCC12
|
c1nc2cscc2o1
| 154.194
| 41.0354
| 1.77992
| 4
| 1
| 16
| 52.05
|
COC=NN(C=C)C(N)=S
|
C=CN(N=COC)C(N)=S
| false
|
CCCCC(CC)C(C)C
| 159.214
| 44.3224
| 0.2652
| 3
| 1
| 19
| 50.85
|
|
CCNC(=S)N(N)CC=C
|
C=CCN(N)C(=S)NCC
| false
|
CCCC(C)C(C)CCC
| 159.258
| 47.3651
| 0.2425
| 2
| 2
| 23
| 41.29
|
|
NC1=C2OCCN2C(=N)S1
|
N=c1sc(N)c2n1CCO2
| false
|
CC1CC(C)C2CCCC12
|
N=c1scc2n1CCO2
| 157.198
| 38.0711
| 0.00367
| 5
| 2
| 17
| 64.03
|
C=C1CCC2=NSC(=O)N12
|
C=C1CCc2nsc(=O)n21
| false
|
CC1CCC2CCC(C)C12
|
C=C1CCc2nsc(=O)n21
| 154.194
| 40.025
| 0.7217
| 4
| 0
| 16
| 34.89
|
CC1=C(C#C)C(O)=C(O)S1
|
C#Cc1c(C)sc(O)c1O
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 154.19
| 40.3206
| 1.44902
| 3
| 2
| 16
| 40.46
|
OC1C=CC2=C1C(Cl)=CS2
|
OC1C=Cc2scc(Cl)c21
| false
|
CC1CCC2CCC(C)C12
|
C1=Cc2sccc2C1
| 172.636
| 43.3228
| 2.4617
| 2
| 1
| 15
| 20.23
|
CCC(=N)N1SC=NC1=O
|
CCC(=N)n1scnc1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1ncs[nH]1
| 157.198
| 39.7897
| 0.54017
| 5
| 1
| 17
| 58.74
|
CS(=O)(=O)NC1=NC=CC1
|
CS(=O)(=O)NC1=NC=CC1
| true
|
CC(C)(C)CC1CCCC1
|
C1=CN=CC1
| 160.198
| 39.1715
| -0.1485
| 3
| 1
| 18
| 58.53
|
OCC1=NC=C(CC=O)S1
|
O=CCc1cnc(CO)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 157.194
| 37.8048
| 0.3768
| 4
| 1
| 17
| 50.19
|
CN(C)CCCS(C)(=O)=O
|
CN(C)CCCS(C)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 165.258
| 42.8818
| -0.0173
| 3
| 0
| 25
| 37.38
|
|
CC(=O)C#CS(=O)(=O)C=O
|
CC(=O)C#CS(=O)(=O)C=O
| true
|
CCC(C)(C)CCC(C)C
| 160.15
| 34.1273
| -0.8587
| 4
| 0
| 14
| 68.28
|
|
C=CCS(=O)(=O)COC=O
|
C=CCS(=O)(=O)COC=O
| true
|
CCCCC(C)(C)CCC
| 164.182
| 35.9998
| -0.2823
| 4
| 0
| 18
| 60.44
|
|
CC1=C(CC#C)NSC1=O
|
C#CCc1[nH]sc(=O)c1C
| false
|
CCCC1CCC(C)C1C
|
O=c1cc[nH]s1
| 153.206
| 42.2137
| 0.92052
| 2
| 1
| 17
| 32.86
|
N=C1NC2=CSC=C2CO1
|
N=C1Nc2cscc2CO1
| false
|
CC1CCC2CCCC2C1
|
N=C1Nc2cscc2CO1
| 154.194
| 40.4574
| 1.62497
| 3
| 2
| 16
| 45.11
|
O=CC1CC2=CSN=C2C1
|
O=CC1Cc2csnc2C1
| false
|
CCC1CC2CCCC2C1
|
c1snc2c1CCC2
| 153.206
| 39.076
| 1.0568
| 3
| 0
| 17
| 29.96
|
COC1=CN2SC=NC2=N1
|
COc1cn2scnc2n1
| false
|
CCC1CC2CCCC2C1
|
c1cn2scnc2n1
| 155.182
| 37.416
| 0.7994
| 5
| 0
| 15
| 39.42
|
CC(C)=CC1=CSN=C1N
|
CC(C)=Cc1csnc1N
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 154.238
| 45.8514
| 2.1485
| 3
| 1
| 20
| 38.91
|
CCCNC(=S)NNC=O
|
CCCNC(=S)NNC=O
| true
|
CCCCC(C)CCCC
| 161.23
| 43.2271
| -0.4785
| 2
| 3
| 21
| 53.16
|
|
NCC#CC1=CNC(=O)S1
|
NCC#Cc1c[nH]c(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 154.194
| 40.8721
| -0.2534
| 3
| 2
| 16
| 58.88
|
NS(=O)(=O)C1=CC(=C)CC1
|
C=C1C=C(S(N)(=O)=O)CC1
| false
|
CC1CCC(C(C)(C)C)C1
|
C=C1C=CCC1
| 159.21
| 39.5642
| 0.5088
| 2
| 1
| 19
| 60.16
|
CC(=O)C1=C(C=C)N=NS1
|
C=Cc1nnsc1C(C)=O
| false
|
CCC1CCCC1C(C)C
|
c1csnn1
| 154.194
| 40.0045
| 1.3837
| 4
| 0
| 16
| 42.85
|
CCC1CN(N)S(=O)(=O)N1
|
CCC1CN(N)S(=O)(=O)N1
| true
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)NCCN1
| 165.218
| 37.0279
| -1.2113
| 3
| 2
| 21
| 75.43
|
OC1=CC=CC2=C1SC=N2
|
Oc1cccc2ncsc12
| false
|
CC1CCCC2CCCC12
|
c1ccc2scnc2c1
| 151.19
| 41.2848
| 2.0019
| 3
| 1
| 15
| 33.12
|
COC(C)=C1CNC(=S)N1
|
COC(C)=C1CNC(=S)N1
| true
|
CCC(C)C1CCC(C)C1
|
C=C1CNC(=S)N1
| 158.226
| 43.4454
| 0.342
| 2
| 2
| 20
| 33.29
|
CC(=O)CC1NCS1(=O)=O
|
CC(=O)CC1NCS1(=O)=O
| true
|
CC(C)CC1CCC1(C)C
|
O=S1(=O)CNC1
| 163.198
| 36.0085
| -0.7329
| 4
| 1
| 19
| 63.24
|
NCCC1=NSC(CO)=C1
|
NCCc1cc(CO)sn1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 158.226
| 40.7952
| 0.1366
| 4
| 2
| 20
| 59.14
|
NC1=CC(=C(O)S1)[N+]([O-])=O
|
Nc1cc([N+](=O)[O-])c(O)s1
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 160.154
| 37.0506
| 0.9441
| 5
| 2
| 14
| 89.39
|
OCC(O)CC1=NSC=C1
|
OCC(O)Cc1ccsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 159.21
| 38.9106
| 0.0388
| 4
| 2
| 19
| 53.35
|
O=CCCNC1=NSC=N1
|
O=CCCNc1ncsn1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 157.198
| 39.0797
| 0.539
| 5
| 1
| 17
| 54.88
|
NCC1=CC(=NS1)C1CC1
|
NCc1cc(C2CC2)ns1
| false
|
CCC1CCC(C2CC2)C1
|
c1cc(C2CC2)ns1
| 154.238
| 41.9804
| 1.4792
| 3
| 1
| 20
| 38.91
|
CN1SC(C)=CC1=NC=O
|
Cc1cc(=NC=O)n(C)s1
| false
|
CCCC1CC(C)CC1C
|
N=c1ccs[nH]1
| 156.21
| 39.654
| 0.45212
| 3
| 0
| 18
| 34.36
|
CC=CC1=C(SN=N1)C#C
|
C#Cc1snnc1C=CC
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 150.206
| 42.552
| 1.5525
| 3
| 0
| 16
| 25.78
|
CCNC1=C(SC=C1)C=C
|
C=Cc1sccc1NCC
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 153.25
| 48.5737
| 2.8229
| 2
| 1
| 21
| 12.03
|
CCN=C1NSC(C=C)=N1
|
C=Cc1nc(=NCC)[nH]s1
| false
|
CCCC1CCC(CC)C1
|
N=c1ncs[nH]1
| 155.226
| 42.6597
| 1.0348
| 3
| 1
| 19
| 41.04
|
CC1=NSC=C1C(N)C=C
|
C=CC(N)c1csnc1C
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 154.238
| 43.9764
| 1.63732
| 3
| 1
| 20
| 38.91
|
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