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(C)C(=O)NNS1(=O)=O
|
CC1(C)C(=O)NNS1(=O)=O
| true
|
CC1CCC(C)(C)C1(C)C
|
O=C1CS(=O)(=O)NN1
| 164.186
| 34.2772
| -1.2708
| 3
| 2
| 18
| 75.27
|
CS(=O)(=O)C(=C)OCCO
|
C=C(OCCO)S(C)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 166.198
| 37.0216
| -0.4889
| 4
| 1
| 20
| 63.6
|
|
CC(O)COS(=O)(=O)C=C
|
C=CS(=O)(=O)OCC(C)O
| false
|
CCC(C)(C)CCC(C)C
| 166.198
| 36.7496
| -0.1429
| 4
| 1
| 20
| 63.6
|
|
CNCCC1=CSC=C1C
|
CNCCc1cscc1C
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 155.266
| 46.6867
| 1.81842
| 2
| 1
| 23
| 12.03
|
NCC=CC1=NC(N)=CS1
|
NCC=Cc1nc(N)cs1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 155.226
| 44.6148
| 0.6972
| 4
| 2
| 19
| 64.93
|
CC1=C(COC=O)C=NS1
|
Cc1sncc1COC=O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 157.194
| 37.704
| 1.12452
| 4
| 0
| 17
| 39.19
|
CS(=O)(=O)N(CCN)C=O
|
CS(=O)(=O)N(C=O)CCN
| false
|
CCCC(CC)C(C)(C)C
| 166.202
| 36.6682
| -1.6369
| 4
| 1
| 20
| 80.47
|
|
COC1=C(C)C(=CS1)C#C
|
C#Cc1csc(OC)c1C
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 152.218
| 43.543
| 2.04642
| 2
| 0
| 18
| 9.23
|
CCN1C=C(SC1=N)C=C
|
C=Cc1cn(CC)c(=N)s1
| false
|
CCC1CC(C)C(CC)C1
|
N=c1[nH]ccs1
| 154.238
| 43.9287
| 1.69197
| 3
| 1
| 20
| 28.78
|
CCCCCC1=CSN=N1
|
CCCCCc1csnn1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 156.254
| 43.138
| 2.2708
| 3
| 0
| 22
| 25.78
|
CCN(C(N)=O)S(C)(=O)=O
|
CCN(C(N)=O)S(C)(=O)=O
| true
|
CCC(C(C)C)C(C)(C)C
| 166.202
| 36.8072
| -0.6534
| 3
| 1
| 20
| 80.47
|
|
CNCC#CS(=O)(=O)NC
|
CNCC#CS(=O)(=O)NC
| true
|
CCCCCC(C)(C)CC
| 162.214
| 39.6822
| -1.2841
| 3
| 2
| 20
| 58.2
|
|
CC1=NN2C=COC2=C1Cl
|
Cc1nn2ccoc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2occn2n1
| 156.572
| 37.205
| 1.88912
| 3
| 0
| 15
| 30.44
|
CC1C(CCS1(=O)=O)=NO
|
CC1C(=NO)CCS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
N=C1CCS(=O)(=O)C1
| 163.198
| 37.0873
| 0.0236
| 4
| 1
| 19
| 66.73
|
CCC1=CC(CN)=C(O)S1
|
CCc1cc(CN)c(O)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 157.238
| 43.2532
| 1.4748
| 3
| 2
| 21
| 46.25
|
CC(O)(C=C)C1=CC=CS1
|
C=CC(C)(O)c1cccs1
| false
|
CCC(C)(C)C1CCCC1
|
c1ccsc1
| 154.234
| 44.0868
| 2.1416
| 2
| 1
| 20
| 20.23
|
CC1(CO)NC(=S)NC1=C
|
C=C1NC(=S)NC1(C)CO
| false
|
CCC1(C)CC(C)CC1C
|
C=C1CNC(=S)N1
| 158.226
| 43.5002
| -0.2712
| 2
| 3
| 20
| 44.29
|
CCC(=NN)C1=NSC=C1
|
CCC(=NN)c1ccsn1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 155.226
| 43.1294
| 1.2159
| 4
| 1
| 19
| 51.27
|
CNC1=NC2=C(O1)C=CS2
|
CNc1nc2sccc2o1
| false
|
CCC1CC2CCCC2C1
|
c1nc2sccc2o1
| 154.194
| 41.4327
| 1.931
| 4
| 1
| 16
| 38.06
|
CCC#CC1=C(Cl)C=NS1
|
CCC#Cc1sncc1Cl
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 171.652
| 44.293
| 2.558
| 2
| 0
| 16
| 12.89
|
C=C1C=NC2=C1SC(=N)N2
|
C=C1C=Nc2[nH]c(=N)sc21
| false
|
CC1CC2CCC(C)C2C1
|
C=C1C=Nc2[nH]c(=N)sc21
| 151.194
| 41.7104
| 1.28477
| 3
| 2
| 15
| 52
|
NC1=C(N)C(=NS1)[N+]([O-])=O
|
Nc1snc([N+](=O)[O-])c1N
| false
|
CC(C)C1CCC(C)C1C
|
c1cnsc1
| 160.158
| 37.5932
| 0.2157
| 6
| 2
| 14
| 108.07
|
CC1CC(=O)NN1C(N)=S
|
CC1CC(=O)NN1C(N)=S
| true
|
CC1CC(C)C(C(C)C)C1
|
O=C1CCNN1
| 159.214
| 40.8461
| -0.6446
| 2
| 2
| 19
| 58.36
|
CC(CS(C)(=O)=O)C=NO
|
CC(C=NO)CS(C)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 165.214
| 39.1533
| 0.1271
| 4
| 1
| 21
| 66.73
|
|
COCS(=O)(=O)C1(C)CO1
|
COCS(=O)(=O)C1(C)CO1
| true
|
CCCC(C)(C)C1(C)CC1
|
C1CO1
| 166.198
| 35.1528
| -0.2485
| 4
| 0
| 20
| 55.9
|
COC1=C(SC=N1)C1CO1
|
COc1ncsc1C1CO1
| false
|
CCC1CCCC1C1CC1
|
c1ncc(C2CO2)s1
| 157.194
| 37.359
| 1.223
| 4
| 0
| 17
| 34.65
|
NC1=C(O)C(=CS1)C1CO1
|
Nc1scc(C2CO2)c1O
| false
|
CC1CCC(C2CC2)C1C
|
c1cc(C2CO2)cs1
| 157.194
| 39.0892
| 1.1072
| 4
| 2
| 17
| 58.78
|
CC1=CSC2=C1CC=CO2
|
Cc1csc2c1CC=CO2
| false
|
CC1CCC2CCCCC12
|
C1=COc2sccc2C1
| 152.218
| 42.528
| 2.50512
| 2
| 0
| 18
| 9.23
|
NCC#CC1=NOC=C1Cl
|
NCC#Cc1nocc1Cl
| false
|
CCCCC1CCCC1C
|
c1cnoc1
| 156.572
| 37.4454
| 0.6382
| 3
| 1
| 15
| 52.05
|
CC(O)(C=C)C1=NN=NS1
|
C=CC(C)(O)c1nnns1
| false
|
CCC(C)(C)C1CCCC1
|
c1nnns1
| 157.198
| 37.4718
| 0.3266
| 5
| 1
| 17
| 58.9
|
O=C1CC2N1NCS2(=O)=O
|
O=C1CC2N1NCS2(=O)=O
| true
|
CC1CC2C1CCC2(C)C
|
O=C1CC2N1NCS2(=O)=O
| 162.17
| 32.1735
| -1.5647
| 4
| 1
| 16
| 66.48
|
CCCCCS(=O)(=O)NN
|
CCCCCS(=O)(=O)NN
| true
|
CCCCCC(C)(C)CC
| 166.246
| 40.6349
| -0.0303
| 3
| 2
| 24
| 72.19
|
|
COC1=NC(NC=N)=CS1
|
COc1nc(NC=N)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 157.198
| 41.0724
| 1.17067
| 4
| 2
| 17
| 58
|
ClC1=CSC=C1CN1CC1
|
Clc1cscc1CN1CC1
| false
|
CC1CCCC1CC1CC1
|
c1cc(CN2CC2)cs1
| 173.668
| 44.606
| 2.2171
| 2
| 0
| 18
| 3.01
|
CC1CC(CO1)NC(N)=S
|
CC1CC(NC(N)=S)CO1
| false
|
CC(C)CC1CCC(C)C1
|
C1CCOC1
| 160.242
| 43.7401
| -0.003
| 2
| 2
| 22
| 47.28
|
CC(C)C=CN(O)C(N)=S
|
CC(C)C=CN(O)C(N)=S
| true
|
CC(C)CCC(C)C(C)C
| 160.242
| 44.3889
| 1.0909
| 2
| 2
| 22
| 49.49
|
|
CC1=C2CCC(=O)C2=CS1
|
Cc1scc2c1CCC2=O
| false
|
CC1CCC2C(C)CCC12
|
O=C1CCc2cscc21
| 152.218
| 41.7075
| 2.18542
| 2
| 0
| 18
| 17.07
|
CCC1=NC=C(CC#C)S1
|
C#CCc1cnc(CC)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 151.234
| 44.029
| 1.8812
| 2
| 0
| 19
| 12.89
|
CC(C)C(=O)C1=NN=CS1
|
CC(C)C(=O)c1nncs1
| false
|
CC(C)C(C)C1CCCC1
|
c1nncs1
| 156.21
| 39.0775
| 1.3768
| 4
| 0
| 18
| 42.85
|
CC1=C(Cl)C(=CO1)C1CN1
|
Cc1occ(C2CN2)c1Cl
| false
|
CC1CCC(C2CC2)C1C
|
c1cc(C2CN2)co1
| 157.6
| 39.1987
| 1.88572
| 2
| 1
| 18
| 35.08
|
CC1=CC(CO)=C(CN)S1
|
Cc1cc(CO)c(CN)s1
| false
|
CCC1CC(C)CC1CC
|
c1ccsc1
| 157.238
| 42.8702
| 1.00752
| 3
| 2
| 21
| 46.25
|
C=C(OC=O)C1=CSN=C1
|
C=C(OC=O)c1cnsc1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 155.178
| 38.297
| 1.2868
| 4
| 0
| 15
| 39.19
|
O=CC1=C2C=CCC2=NS1
|
O=Cc1snc2c1C=CC2
| false
|
CCC1CCC2CCCC12
|
C1=Cc2csnc2C1
| 151.19
| 40.2395
| 1.5249
| 3
| 0
| 15
| 29.96
|
CON1SN=C(C#C)C1=N
|
C#Cc1nsn(OC)c1=N
| false
|
CCC1CCC(CC)C1C
|
N=c1cns[nH]1
| 155.182
| 36.3977
| -0.53623
| 5
| 1
| 15
| 50.9
|
ClC1=CN=CC2=C1NC2=O
|
O=C1Nc2c(Cl)cncc21
| false
|
CC1CC2C(C)CCCC12
|
O=C1Nc2ccncc21
| 154.556
| 37.2002
| 1.3007
| 2
| 1
| 13
| 41.99
|
CCS(=O)(=O)N1CC(=O)C1
|
CCS(=O)(=O)N1CC(=O)C1
| true
|
CCC(C)(C)C1CC(C)C1
|
O=C1CNC1
| 163.198
| 36.0408
| -0.7792
| 3
| 0
| 19
| 54.45
|
CCNCC1=CNSC1=O
|
CCNCc1c[nH]sc1=O
| false
|
CCCCC1CCCC1C
|
O=c1cc[nH]s1
| 158.226
| 42.3204
| 0.5459
| 3
| 2
| 20
| 44.89
|
COC(C)S(=O)(=O)CC#C
|
C#CCS(=O)(=O)C(C)OC
| false
|
CCCC(C)(C)C(C)CC
| 162.21
| 39.0908
| 0.0268
| 3
| 0
| 20
| 43.37
|
|
CC=C1CC(C)NC(=S)N1
|
CC=C1CC(C)NC(=S)N1
| true
|
CCC1CC(C)CC(C)C1
|
C=C1CCNC(=S)N1
| 156.254
| 46.7054
| 1.1465
| 1
| 2
| 22
| 24.06
|
N=C1NC2=C(CCCC2)S1
|
N=c1[nH]c2c(s1)CCCC2
| false
|
CC1CC2CCCCC2C1
|
N=c1[nH]c2c(s1)CCCC2
| 154.238
| 41.1664
| 1.43447
| 2
| 2
| 20
| 39.64
|
CCN(C)N=CS(N)(=O)=O
|
CCN(C)N=CS(N)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 165.218
| 39.9032
| -0.8301
| 4
| 1
| 21
| 75.76
|
|
CCC=COS(=O)(=O)OC
|
CCC=COS(=O)(=O)OC
| true
|
CCCCCC(C)(C)CC
| 166.198
| 36.4448
| 0.8179
| 4
| 0
| 20
| 52.6
|
|
OC1=CC=C2OCC1=C2Cl
|
Oc1ccc2c(Cl)c1CO2
| false
|
CC1CCC2CCC1C2C
|
c1cc2cc(c1)OC2
| 156.568
| 37.4488
| 1.938
| 2
| 1
| 15
| 29.46
|
CC1=C(O)C(Cl)=CC(=N)O1
|
Cc1oc(=N)cc(Cl)c1O
| false
|
CC1CC(C)C(C)C(C)C1
|
N=c1cccco1
| 159.572
| 35.9745
| 1.42649
| 3
| 2
| 16
| 57.22
|
CCC(C)(C)C1=NC=CS1
|
CCC(C)(C)c1nccs1
| false
|
CCC(C)(C)C1CCCC1
|
c1cscn1
| 155.266
| 45.431
| 2.8307
| 2
| 0
| 23
| 12.89
|
CC1=NSC2=C1C(O)=CS2
|
Cc1nsc2scc(O)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2cnsc2s1
| 171.246
| 43.8988
| 2.37182
| 4
| 1
| 15
| 33.12
|
NCC(O)C1=CNSC1=N
|
N=c1s[nH]cc1C(O)CN
| false
|
CCC(C)C1CCCC1C
|
N=c1cc[nH]s1
| 159.214
| 38.5386
| -0.45223
| 4
| 4
| 19
| 85.89
|
S=C1NCC=CCC=CN1
|
S=C1NC=CCC=CCN1
| false
|
CC1CCCCCCCC1
|
S=C1NC=CCC=CCN1
| 154.238
| 46.6334
| 0.9241
| 1
| 2
| 20
| 24.06
|
CCC1NC(=S)NC11CC1
|
CCC1NC(=S)NC12CC2
| false
|
CCC1CC(C)CC12CC2
|
S=C1NCC2(CC2)N1
| 156.254
| 44.9134
| 0.7753
| 1
| 2
| 22
| 24.06
|
OS(=O)(=O)C(=CC=O)C#C
|
C#CC(=CC=O)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 160.15
| 34.5286
| -0.4098
| 3
| 1
| 14
| 71.44
|
|
CC1=CC=C(CCCN)S1
|
Cc1ccc(CCCN)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 155.266
| 46.4314
| 1.94782
| 2
| 1
| 23
| 26.02
|
C1C2CC3=NSC=C3C1O2
|
c1snc2c1C1CC(C2)O1
| false
|
C1CC2CC3CC(C3)C2C1
|
c1snc2c1C1CC(C2)O1
| 153.206
| 38.049
| 1.5292
| 3
| 0
| 17
| 22.12
|
C=CC1=CNC(=S)NN=C1
|
C=CC1=CNC(=S)NN=C1
| true
|
CCC1CCCC(C)CC1
|
S=C1NC=CC=NN1
| 153.21
| 45.6414
| 0.5198
| 2
| 2
| 17
| 36.42
|
CC=CC1=C(C)SC=C1N
|
CC=Cc1c(N)csc1C
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 153.25
| 48.1764
| 2.67182
| 2
| 1
| 21
| 26.02
|
COC(C=C)S(=O)(=O)C=O
|
C=CC(OC)S(=O)(=O)C=O
| false
|
CCC(CC)C(C)(C)CC
| 164.182
| 36.6643
| -0.2501
| 4
| 0
| 18
| 60.44
|
|
CCCN(C=N)C(=S)NC
|
CCCN(C=N)C(=S)NC
| true
|
CCCC(CC)C(C)CC
| 159.258
| 47.4384
| 0.80977
| 2
| 2
| 23
| 39.12
|
|
CNC(C=C)C1=CSC=C1
|
C=CC(NC)c1ccsc1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 153.25
| 46.3167
| 2.1946
| 2
| 1
| 21
| 12.03
|
OCC#CC1=C(O)SN=C1
|
OCC#Cc1cnsc1O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 155.178
| 37.7426
| 0.1925
| 4
| 2
| 15
| 53.35
|
CC#CC#CC1=NC=NS1
|
CC#CC#Cc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 148.19
| 40.237
| 0.9129
| 3
| 0
| 14
| 25.78
|
CCOC1=CSC(=C1)C#C
|
C#Cc1cc(OCC)cs1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 152.218
| 43.423
| 2.1281
| 2
| 0
| 18
| 9.23
|
NC(=S)NN=CC1COC1
|
NC(=S)NN=CC1COC1
| true
|
CC(C)CCCC1CCC1
|
C1COC1
| 159.214
| 42.7221
| -0.5482
| 3
| 2
| 19
| 59.64
|
CNC=CS(=O)(=O)C(C)=C
|
C=C(C)S(=O)(=O)C=CNC
| false
|
CCCCC(C)(C)C(C)C
| 161.226
| 41.9335
| 0.6254
| 3
| 1
| 21
| 46.17
|
|
C1C2CNC3=CSN=C3N12
|
c1snc2c1NCC1CN21
| false
|
C1CC2CCC3CC3C2C1
|
c1snc2c1NCC1CN21
| 153.21
| 41.7377
| 0.7572
| 4
| 1
| 17
| 27.93
|
NC1C=CC=CNS1(=O)=O
|
NC1C=CC=CNS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)CC=CC=CN1
| 160.198
| 38.3109
| -0.7259
| 3
| 2
| 18
| 72.19
|
CNC1=CC2=CSC=C2O1
|
CNc1cc2cscc2o1
| false
|
CCC1CC2CCCC2C1
|
c1cc2cscc2o1
| 153.206
| 43.6377
| 2.536
| 3
| 1
| 17
| 25.17
|
CC=C1C=COCS1(=O)=O
|
CC=C1C=COCS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
C=C1C=COCS1(=O)=O
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
COCC(C)(C)NC(N)=S
|
COCC(C)(C)NC(N)=S
| true
|
CCCC(C)(C)CC(C)C
| 162.258
| 45.8761
| 0.2446
| 2
| 2
| 24
| 47.28
|
|
OCCN1NC=C(Cl)C1=N
|
N=c1c(Cl)c[nH]n1CCO
| false
|
CCCC1CCC(C)C1C
|
N=c1cc[nH][nH]1
| 161.592
| 36.7332
| -0.05863
| 3
| 3
| 18
| 64.8
|
CN(C)C=NNS(C)(=O)=O
|
CN(C)C=NNS(C)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 165.218
| 40.1585
| -0.9595
| 3
| 1
| 21
| 61.77
|
|
OC1=C(CC#C)NC(=O)S1
|
C#CCc1[nH]c(=O)sc1O
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 155.178
| 39.1415
| 0.3177
| 3
| 2
| 15
| 53.09
|
CC1CS(=O)(=O)N(C)C1C
|
CC1CS(=O)(=O)N(C)C1C
| true
|
CC1CC(C)(C)C(C)C1C
|
O=S1(=O)CCCN1
| 163.242
| 40.1758
| 0.2862
| 2
| 0
| 23
| 37.38
|
NC1=CSC(CC=NO)=N1
|
Nc1csc(CC=NO)n1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 157.198
| 40.5089
| 0.7278
| 5
| 2
| 17
| 71.5
|
CNCS(=O)(=O)C=CCO
|
CNCS(=O)(=O)C=CCO
| true
|
CCCCC(C)(C)CCC
| 165.214
| 39.0723
| -0.9159
| 4
| 2
| 21
| 66.4
|
|
CC1=C(CC=NO)N=CS1
|
Cc1scnc1CC=NO
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 156.21
| 40.8335
| 1.45402
| 4
| 1
| 18
| 45.48
|
CNC1=CSC=C1NC=O
|
CNc1cscc1NC=O
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 156.21
| 43.5524
| 1.3581
| 3
| 2
| 18
| 41.13
|
NCC1=CC(CO)=C(O)S1
|
NCc1cc(CO)c(O)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 159.21
| 39.798
| 0.4047
| 4
| 3
| 19
| 66.48
|
O=S1(=O)CC2=NN=CC2O1
|
O=S1(=O)CC2=NN=CC2O1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)CC2=NN=CC2O1
| 160.154
| 34.5868
| -0.8446
| 5
| 0
| 14
| 68.09
|
O=S1(=O)CC2NC2C1C#N
|
N#CC1C2NC2CS1(=O)=O
| false
|
CCC1C2CC2CC1(C)C
|
O=S1(=O)CC2NC2C1
| 158.182
| 33.8995
| -1.35262
| 4
| 1
| 16
| 79.87
|
CC1C=CCNN1C(N)=S
|
CC1C=CCNN1C(N)=S
| true
|
CC(C)C1CCCCC1C
|
C1=CCNNC1
| 157.242
| 45.2291
| -0.0051
| 2
| 2
| 21
| 41.29
|
COC=C1CCCS1(=O)=O
|
COC=C1CCCS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
C=C1CCCS1(=O)=O
| 162.21
| 38.1128
| 0.6828
| 3
| 0
| 20
| 43.37
|
CC=NNC1=NSC(O)=C1
|
CC=NNc1cc(O)sn1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 157.198
| 41.5675
| 1.2663
| 5
| 2
| 17
| 57.51
|
CC1=NC2=C(S1)N=C(C)S2
|
Cc1nc2sc(C)nc2s1
| false
|
CC1CC2CC(C)CC2C1
|
c1nc2scnc2s1
| 170.262
| 44.766
| 2.36964
| 4
| 0
| 16
| 25.78
|
CN=C1C=CSN1CCO
|
CN=c1ccsn1CCO
| false
|
CCCC1CCCC1CC
|
N=c1ccs[nH]1
| 158.226
| 40.8818
| 0.0724
| 4
| 1
| 20
| 37.52
|
CON=CC1=NC=C(C)S1
|
CON=Cc1ncc(C)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 156.21
| 41.454
| 1.43182
| 4
| 0
| 18
| 34.48
|
CNC1=CSC=C1C(N)=O
|
CNc1cscc1C(N)=O
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 156.21
| 42.3836
| 0.8887
| 3
| 2
| 18
| 55.12
|
COC1=CC=C(Cl)C=C1Cl
|
COc1ccc(Cl)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
c1ccccc1
| 177.03
| 43.014
| 3.002
| 1
| 0
| 16
| 9.23
|
CCCS(=O)(=O)OCC=O
|
CCCS(=O)(=O)OCC=O
| true
|
CCCCC(C)(C)CCC
| 166.198
| 36.0938
| -0.0583
| 4
| 0
| 20
| 60.44
|
|
CC(C)C#CS(=O)(=O)NO
|
CC(C)C#CS(=O)(=O)NO
| true
|
CCC(C)(C)CCC(C)C
| 163.198
| 36.456
| -0.0881
| 3
| 2
| 19
| 66.4
|
|
COC1=CSC(CC=C)=N1
|
C=CCc1nc(OC)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 155.222
| 42.567
| 1.8802
| 3
| 0
| 19
| 22.12
|
C=C1OS(=O)(=O)C2CC1C2
|
C=C1OS(=O)(=O)C2CC1C2
| true
|
CC1CC(C)(C)C2CC1C2
|
C=C1OS(=O)(=O)C2CC1C2
| 160.194
| 35.6568
| 0.6387
| 3
| 0
| 18
| 43.37
|
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