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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=NO)C1=NC(N)=CS1
|
CC(=NO)c1nc(N)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 157.198
| 40.5239
| 0.9235
| 5
| 2
| 17
| 71.5
|
CS(=O)(=O)CC(O)C1CN1
|
CS(=O)(=O)CC(O)C1CN1
| true
|
CC(CC(C)(C)C)C1CC1
|
C1CN1
| 165.214
| 37.5083
| -1.6363
| 4
| 2
| 21
| 76.31
|
COC(C)=CCNC(N)=S
|
COC(C)=CCNC(N)=S
| true
|
CCC(C)CCCC(C)C
| 160.242
| 45.5541
| 0.3698
| 2
| 2
| 22
| 47.28
|
|
NC1=NSN=C1C1COC1
|
Nc1nsnc1C1COC1
| false
|
CC1CCCC1C1CCC1
|
c1nsnc1C1COC1
| 157.198
| 37.8814
| 0.2341
| 5
| 1
| 17
| 61.03
|
CON(CS(C)(=O)=O)C=N
|
CON(C=N)CS(C)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 166.202
| 37.3425
| -0.54103
| 4
| 1
| 20
| 70.46
|
|
CCC1=CN=C(S1)C#CC
|
CC#Cc1ncc(CC)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 151.234
| 44.044
| 2.0769
| 2
| 0
| 19
| 12.89
|
ClC1=CN(C=N)N=C1C#C
|
C#Cc1nn(C=N)cc1Cl
| false
|
CCC1CC(C)C(CC)C1
|
c1cn[nH]c1
| 153.572
| 39.3537
| 0.97297
| 3
| 1
| 14
| 41.67
|
CCC1=C(O)C(=O)SN1C
|
CCc1c(O)c(=O)sn1C
| false
|
CCC1C(C)CC(C)C1C
|
O=c1cc[nH]s1
| 159.21
| 40.6028
| 0.7148
| 4
| 1
| 19
| 42.23
|
CC=CCNC1=NC=CS1
|
CC=CCNc1nccs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 154.238
| 45.4177
| 2.1311
| 3
| 1
| 20
| 24.92
|
CC=CC1=C(Cl)C=CN1C
|
CC=Cc1c(Cl)ccn1C
| false
|
CCCC1C(C)CCC1C
|
c1cc[nH]c1
| 155.628
| 45.131
| 2.7116
| 1
| 0
| 20
| 4.93
|
OCC1OCC=CS1(=O)=O
|
O=S1(=O)C=CCOC1CO
| false
|
CCC1CCCCC1(C)C
|
O=S1(=O)C=CCOC1
| 164.182
| 34.8856
| -0.7365
| 4
| 1
| 18
| 63.6
|
C1CC(=NO1)C1=CC=NS1
|
c1cc(C2=NOCC2)sn1
| false
|
C1CCC(C2CCCC2)C1
|
c1cc(C2=NOCC2)sn1
| 154.194
| 39.22
| 1.2675
| 4
| 0
| 16
| 34.48
|
CN(N)C(=S)NC(C)(C)C
|
CN(N)C(=S)NC(C)(C)C
| true
|
CC(C)C(C)CC(C)(C)C
| 161.274
| 47.4371
| 0.4649
| 2
| 2
| 25
| 41.29
|
|
O=S1(=O)OCC2(CN2)C=C1
|
O=S1(=O)C=CC2(CN2)CO1
| false
|
CC1(C)CCC2(CC1)CC2
|
O=S1(=O)C=CC2(CN2)CO1
| 161.182
| 34.7455
| -0.7979
| 4
| 1
| 17
| 65.31
|
CNC1C(C)ONS1(=O)=O
|
CNC1C(C)ONS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)CCON1
| 166.202
| 35.4502
| -1.215
| 4
| 2
| 20
| 67.43
|
COCCC1=C(O)SC=N1
|
COCCc1ncsc1O
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 159.21
| 39.3588
| 1.0376
| 4
| 1
| 19
| 42.35
|
CS(=O)(=O)C(O)C(=O)C#C
|
C#CC(=O)C(O)S(C)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 162.166
| 34.6906
| -1.4483
| 4
| 1
| 16
| 71.44
|
|
CC1=CC(O)=C(S1)C(N)=C
|
C=C(N)c1sc(C)cc1O
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 155.222
| 43.9422
| 1.69152
| 3
| 2
| 19
| 46.25
|
CN1C(=N)C(=C)N(O)C1=S
|
C=C1C(=N)N(C)C(=S)N1O
| false
|
CC1C(C)C(C)C(C)C1C
|
C=C1NC(=S)NC1=N
| 157.198
| 40.8532
| 0.39887
| 3
| 2
| 17
| 50.56
|
OCC=CC1=C(O)SC=N1
|
OCC=Cc1ncsc1O
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 157.194
| 39.8986
| 0.8542
| 4
| 2
| 17
| 53.35
|
CNCC(C)CS(C)(=O)=O
|
CNCC(C)CS(C)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 165.258
| 42.8015
| -0.1135
| 3
| 1
| 25
| 46.17
|
|
CON=C1CCCS1(=O)=O
|
CON=C1CCCS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
N=C1CCCS1(=O)=O
| 163.198
| 37.4648
| 0.1549
| 4
| 0
| 19
| 55.73
|
CCCC1=CC(=NS1)C#N
|
CCCc1cc(C#N)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 152.222
| 40.824
| 1.96728
| 3
| 0
| 18
| 36.68
|
CCC(C)C1=C(O)SN=N1
|
CCC(C)c1nnsc1O
| false
|
CCC(C)C1CCCC1C
|
c1csnn1
| 158.226
| 40.2798
| 1.7572
| 4
| 1
| 20
| 46.01
|
NCC1=C(NC=O)C=NS1
|
NCc1sncc1NC=O
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.198
| 39.6921
| 0.1701
| 4
| 2
| 17
| 68.01
|
N=C(N1CC1)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(=N)N1CC1
| false
|
CCC(C)(C)C(C)C1CC1
|
C1CN1
| 158.182
| 37.0525
| -0.75773
| 3
| 1
| 16
| 61
|
CNC(=S)NC1=CSC=C1
|
CNC(=S)Nc1ccsc1
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 172.278
| 49.5994
| 1.6643
| 2
| 2
| 18
| 24.06
|
OC=C1OCC2=C1C=CS2
|
OC=C1OCc2sccc21
| false
|
CCC1CCC2CCCC12
|
C=C1OCc2sccc21
| 154.19
| 39.7138
| 2.1347
| 3
| 1
| 16
| 29.46
|
CN1C=C2OS(=O)(=O)C2=C1
|
Cn1cc2c(c1)S(=O)(=O)O2
| false
|
CC1CC2CC(C)(C)C2C1
|
O=S1(=O)Oc2c[nH]cc21
| 159.166
| 33.2268
| 0.1062
| 4
| 0
| 15
| 48.3
|
CCN1C=NC=C(Cl)C1=N
|
CCn1cncc(Cl)c1=N
| false
|
CCC1CCCC(C)C1C
|
N=c1ccnc[nH]1
| 157.604
| 38.7657
| 1.03587
| 3
| 1
| 18
| 41.67
|
ClC1=CN(C=C1)N1CCC1
|
Clc1ccn(N2CCC2)c1
| false
|
CC1CCC(C2CCC2)C1
|
c1ccn(N2CCC2)c1
| 156.616
| 42.01
| 1.4832
| 2
| 0
| 19
| 8.17
|
C=CC1=NC2=C(SC=N2)S1
|
C=Cc1nc2ncsc2s1
| false
|
CCC1CC2CCCC2C1
|
c1nc2ncsc2s1
| 168.246
| 45.383
| 2.3958
| 4
| 0
| 14
| 25.78
|
O1N=C2C3=CSC=C3C2=N1
|
c1scc2c1-c1nonc1-2
| false
|
C1CC2C(C1)C1CCCC21
|
c1scc2c1-c1nonc1-2
| 150.162
| 36.605
| 1.7785
| 4
| 0
| 12
| 38.92
|
CN1C(=C)CC(=O)NC1=S
|
C=C1CC(=O)NC(=S)N1C
| false
|
CC1CC(C)C(C)C(C)C1
|
C=C1CC(=O)NC(=S)N1
| 156.21
| 42.2607
| 0.2367
| 2
| 1
| 18
| 32.34
|
O=CN1CCC2CN2C1=S
|
O=CN1CCC2CN2C1=S
| true
|
CCC1CCC2CC2C1C
|
S=C1NCCC2CN12
| 156.21
| 40.479
| -0.1824
| 2
| 0
| 18
| 23.32
|
CC(C)N=C1NN=C(C)S1
|
Cc1n[nH]c(=NC(C)C)s1
| false
|
CC(C)CC1CCC(C)C1
|
N=c1[nH]ncs1
| 157.242
| 41.9007
| 1.08872
| 3
| 1
| 21
| 41.04
|
CC1CNN(C=C1)C(N)=S
|
CC1C=CN(C(N)=S)NC1
| false
|
CC1CCC(C(C)C)CC1
|
C1=CNNCC1
| 157.242
| 44.9311
| 0.2
| 2
| 2
| 21
| 41.29
|
CC1=C(C)C(C=NN)=CS1
|
Cc1scc(C=NN)c1C
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 154.238
| 45.5744
| 1.65754
| 3
| 1
| 20
| 38.38
|
O=CN1C2CC2CNC1=S
|
O=CN1C(=S)NCC2CC21
| false
|
CCC1C(C)CCC2CC21
|
S=C1NCC2CC2N1
| 156.21
| 40.3987
| -0.2786
| 2
| 1
| 18
| 32.34
|
CC(C=CCN)S(N)(=O)=O
|
CC(C=CCN)S(N)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 164.23
| 40.7636
| -0.8217
| 3
| 2
| 22
| 86.18
|
|
CC1=CCCN1S(C)(=O)=O
|
CC1=CCCN1S(C)(=O)=O
| true
|
CC1CCCC1C(C)(C)C
|
C1=CNCC1
| 161.226
| 39.9238
| 0.5555
| 2
| 0
| 21
| 37.38
|
OS(=O)(=O)C1CC=CCN1
|
O=S(=O)(O)C1CC=CCN1
| false
|
CC(C)(C)C1CCCCC1
|
C1=CCNCC1
| 163.198
| 37.0963
| -0.2502
| 3
| 2
| 19
| 66.4
|
CC1=C(SC(C=O)=C1)C=C
|
C=Cc1sc(C=O)cc1C
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 152.218
| 44.5345
| 2.51202
| 2
| 0
| 18
| 17.07
|
CC1C(CS1(=O)=O)C=NO
|
CC1C(C=NO)CS1(=O)=O
| false
|
CCCC1CC(C)(C)C1C
|
O=S1(=O)CCC1
| 163.198
| 37.0173
| -0.1205
| 4
| 1
| 19
| 66.73
|
NCC1=C(C=NO)C=NS1
|
NCc1sncc1C=NO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.198
| 39.3859
| 0.4099
| 5
| 2
| 17
| 71.5
|
CC(=O)C1=C(O)SC=C1C
|
CC(=O)c1c(C)csc1O
| false
|
CC(C)C1C(C)CCC1C
|
c1ccsc1
| 156.206
| 40.7253
| 1.96472
| 3
| 1
| 18
| 37.3
|
O=S1(=O)CC2CCCN2C1
|
O=S1(=O)CC2CCCN2C1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)CC2CCCN2C1
| 161.226
| 38.3818
| -0.1633
| 3
| 0
| 21
| 37.38
|
CC(N)=C(CN)S(N)(=O)=O
|
CC(N)=C(CN)S(N)(=O)=O
| true
|
CCC(C(C)C)C(C)(C)C
| 165.218
| 39.049
| -1.5762
| 4
| 3
| 21
| 112.2
|
|
CC=C(CS(C)(=O)=O)C#C
|
C#CC(=CC)CS(C)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 158.222
| 42.3008
| 0.6105
| 2
| 0
| 20
| 34.14
|
|
ClC1=COC(=C1)C1CCN1
|
Clc1coc(C2CCN2)c1
| false
|
CC1CCC(C2CCC2)C1
|
c1coc(C2CCN2)c1
| 157.6
| 39.0787
| 1.9674
| 2
| 1
| 18
| 25.17
|
NC1=C(C2CC2)C(Cl)=CN1
|
Nc1[nH]cc(Cl)c1C1CC1
| false
|
CC1CCC(C)C1C1CC1
|
c1cc(C2CC2)c[nH]1
| 156.616
| 42.1901
| 2.1277
| 1
| 2
| 19
| 41.81
|
N=CNC(=S)N1CC1C=O
|
N=CNC(=S)N1CC1C=O
| true
|
CCCC(C)C1CC1CC
|
C1CN1
| 157.198
| 41.0754
| -0.64893
| 3
| 2
| 17
| 55.96
|
N=C1NC=C(S1)C#CC#C
|
C#CC#Cc1c[nH]c(=N)s1
| false
|
CCCCC1CCC(C)C1
|
N=c1[nH]ccs1
| 148.19
| 40.2354
| 0.54037
| 2
| 2
| 14
| 39.64
|
CC#CC(C)(C)S(C)(=O)=O
|
CC#CC(C)(C)S(C)(=O)=O
| true
|
CCCC(C)(C)C(C)(C)C
| 160.238
| 42.3728
| 0.8329
| 2
| 0
| 22
| 34.14
|
|
CCC=CC1=CNC=C1Cl
|
CCC=Cc1c[nH]cc1Cl
| false
|
CCCCC1CCCC1C
|
c1cc[nH]c1
| 155.628
| 45.1277
| 3.0913
| 0
| 1
| 20
| 15.79
|
CC#CC1=C(N)C(Cl)=CN1
|
CC#Cc1[nH]cc(Cl)c1N
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 154.6
| 42.7671
| 1.6217
| 1
| 2
| 17
| 41.81
|
OCC1=CC2=CSC=C2N1
|
OCc1cc2cscc2[nH]1
| false
|
CCC1CC2CCCC2C1
|
c1cc2cscc2[nH]1
| 153.206
| 42.0985
| 1.7217
| 2
| 2
| 17
| 36.02
|
COC1C(CN)NS1(=O)=O
|
COC1C(CN)NS1(=O)=O
| true
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCN1
| 166.202
| 35.6949
| -1.7808
| 4
| 2
| 20
| 81.42
|
CC1=C2CC(=O)NC2=NS1
|
Cc1snc2c1CC(=O)N2
| false
|
CC1CC2CCC(C)C2C1
|
O=C1Cc2csnc2N1
| 154.194
| 39.1847
| 0.94612
| 3
| 1
| 16
| 41.99
|
S=C1NCC=C2CC=CN12
|
S=C1NCC=C2CC=CN12
| true
|
CC1CCCC2CCCC12
|
S=C1NCC=C2CC=CN12
| 152.222
| 44.2797
| 0.9778
| 1
| 1
| 18
| 15.27
|
CC1=C(CC#N)C(=O)SN1
|
Cc1[nH]sc(=O)c1CC#N
| false
|
CCCC1C(C)CCC1C
|
O=c1cc[nH]s1
| 154.194
| 38.9937
| 0.8109
| 3
| 1
| 16
| 56.65
|
C1CC2=CSC=C2C2NC12
|
c1scc2c1CCC1NC21
| false
|
C1CC2CCC3CC3C2C1
|
c1scc2c1CCC1NC21
| 151.234
| 42.3047
| 1.7072
| 2
| 1
| 19
| 21.94
|
CC(C)(C)C1=C(N)N=CS1
|
CC(C)(C)c1scnc1N
| false
|
CC1CCCC1C(C)(C)C
|
c1cscn1
| 156.254
| 45.2264
| 2.0228
| 3
| 1
| 22
| 38.91
|
CC=CS(=O)(=O)NC(C)=O
|
CC=CS(=O)(=O)NC(C)=O
| true
|
CCCC(C)(C)CC(C)C
| 163.198
| 37.5505
| -0.0141
| 3
| 1
| 19
| 63.24
|
|
NN1C(=C)OC(=C)NC1=S
|
C=C1NC(=S)N(N)C(=C)O1
| false
|
CC1CC(C)C(C)C(C)C1
|
C=C1NC(=S)NC(=C)O1
| 157.198
| 41.1251
| 0.0092
| 3
| 2
| 17
| 50.52
|
CCC1=CC=NNC(=S)N1
|
CCC1=CC=NNC(=S)N1
| true
|
CCC1CCCCC(C)C1
|
S=C1NC=CC=NN1
| 155.226
| 45.7354
| 0.7438
| 2
| 2
| 19
| 36.42
|
CON(C)S(=O)(=O)C=CC
|
CC=CS(=O)(=O)N(C)OC
| false
|
CCCC(C)(C)C(C)CC
| 165.214
| 38.5058
| 0.343
| 3
| 0
| 21
| 46.61
|
|
ClC1=CSC2=C1C1CC1C2
|
Clc1csc2c1C1CC1C2
| false
|
CC1CCC2CC3CC3C12
|
c1cc2c(s1)CC1CC21
| 170.664
| 43.881
| 3.0611
| 1
| 0
| 17
| 0
|
O=CN1N=CC=CNC1=S
|
O=CN1N=CC=CNC1=S
| true
|
CCC1CCCCCC1C
|
S=C1NC=CC=NN1
| 155.182
| 41.2687
| -0.1676
| 3
| 1
| 15
| 44.7
|
CC(N)C1=C(C)C(N)=NS1
|
Cc1c(N)nsc1C(C)N
| false
|
CC(C)C1CCC(C)C1C
|
c1cnsc1
| 157.242
| 43.8658
| 1.05342
| 4
| 2
| 21
| 64.93
|
ClC1=C(Cl)C=CC(=N)C=C1
|
N=c1ccc(Cl)c(Cl)cc1
| false
|
CC1CCC(C)C(C)CC1
|
N=c1cccccc1
| 174.03
| 42.3167
| 2.47287
| 1
| 1
| 15
| 23.85
|
CCS(=O)(=O)C(O)C#CC
|
CC#CC(O)S(=O)(=O)CC
| false
|
CCCC(C)C(C)(C)CC
| 162.21
| 38.9176
| -0.2372
| 3
| 1
| 20
| 54.37
|
|
ON1C=NCC2=C1SN=C2
|
ON1C=NCc2cnsc21
| false
|
CC1CCCC2CCCC12
|
C1=NCc2cnsc2N1
| 155.182
| 38.5755
| 0.8806
| 5
| 1
| 15
| 48.72
|
NN1N=C(SC1=O)C1CC1
|
Nn1nc(C2CC2)sc1=O
| false
|
CC1CC(C2CC2)CC1C
|
O=c1[nH]nc(C2CC2)s1
| 157.198
| 38.4994
| -0.104
| 5
| 1
| 17
| 60.91
|
CC(=C)C1=NN(N)C(=O)S1
|
C=C(C)c1nn(N)c(=O)s1
| false
|
CC(C)C1CC(C)C(C)C1
|
O=c1[nH]ncs1
| 157.198
| 41.2324
| 0.0517
| 5
| 1
| 17
| 60.91
|
CCC(C)N=C1NC=CS1
|
CCC(C)N=c1[nH]ccs1
| false
|
CCC(C)CC1CCCC1
|
N=c1[nH]ccs1
| 156.254
| 43.9857
| 1.7754
| 2
| 1
| 22
| 28.15
|
CS(=O)(=O)NC1C=NN=C1
|
CS(=O)(=O)NC1C=NN=C1
| true
|
CC(C)(C)CC1CCCC1
|
C1=NN=CC1
| 161.186
| 38.7515
| -1.0256
| 4
| 1
| 17
| 70.89
|
C=C1OC=CCOS1(=O)=O
|
C=C1OC=CCOS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
C=C1OC=CCOS1(=O)=O
| 162.166
| 34.2368
| 0.3479
| 4
| 0
| 16
| 52.6
|
O=C1CCCC2=C1C=NS2
|
O=C1CCCc2sncc21
| false
|
CC1CCCC2CCCC12
|
O=C1CCCc2sncc21
| 153.206
| 39.3825
| 1.6621
| 3
| 0
| 17
| 29.96
|
NC1=CSC(=N1)C(=O)C=C
|
C=CC(=O)c1nc(N)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 154.194
| 41.0539
| 1.094
| 4
| 1
| 16
| 55.98
|
CCCNC1=CC=C(C)S1
|
CCCNc1ccc(C)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 155.266
| 47.8367
| 2.87842
| 2
| 1
| 23
| 12.03
|
NC(=S)N1CC1C=CC=C
|
C=CC=CC1CN1C(N)=S
| false
|
CCCCC1CC1C(C)C
|
C1CN1
| 154.238
| 46.6164
| 0.6564
| 1
| 1
| 20
| 29.03
|
CC1CN1N=CS(C)(=O)=O
|
CC1CN1N=CS(C)(=O)=O
| true
|
CC1CC1CCC(C)(C)C
|
C1CN1
| 162.214
| 39.5038
| -0.3216
| 4
| 0
| 20
| 49.51
|
OCCC(=C)S(=O)(=O)C=O
|
C=C(CCO)S(=O)(=O)C=O
| false
|
CCCC(C)C(C)(C)CC
| 164.182
| 36.5131
| -0.5125
| 4
| 1
| 18
| 71.44
|
|
COC1(CCS1(=O)=O)OC
|
COC1(OC)CCS1(=O)=O
| false
|
CCC1(CC)CCC1(C)C
|
O=S1(=O)CCC1
| 166.198
| 35.1528
| -0.2485
| 4
| 0
| 20
| 52.6
|
N#CC1=C2SN=CN2C=N1
|
N#Cc1ncn2cnsc12
| false
|
CCC1CCC2CCCC12
|
c1ncn2cnsc12
| 150.166
| 35.579
| 0.66248
| 5
| 0
| 12
| 53.98
|
CCON(C=C)S(N)(=O)=O
|
C=CN(OCC)S(N)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 166.202
| 36.7692
| -0.4131
| 3
| 1
| 20
| 72.63
|
|
CN1NCC(NC1=S)C#C
|
C#CC1CNN(C)C(=S)N1
| false
|
CCC1CCC(C)C(C)C1
|
S=C1NCCNN1
| 155.226
| 44.1204
| -0.6873
| 2
| 2
| 19
| 27.3
|
CCC1=COC(CO)=C1Cl
|
CCc1coc(CO)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1ccoc1
| 160.6
| 39.0188
| 1.9877
| 2
| 1
| 19
| 33.37
|
O=S1(=O)CNCCC2OC12
|
O=S1(=O)CNCCC2OC21
| false
|
CC1(C)CCCCC2CC21
|
O=S1(=O)CNCCC2OC21
| 163.198
| 35.0675
| -0.9231
| 4
| 1
| 19
| 58.7
|
NC1CC=CC2=C1SC=C2
|
NC1CC=Cc2ccsc21
| false
|
CC1CCCC2CCCC12
|
C1=Cc2ccsc2CC1
| 151.234
| 44.8984
| 2.1648
| 2
| 1
| 19
| 26.02
|
COC(CCO)S(C)(=O)=O
|
COC(CCO)S(C)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 168.214
| 37.3436
| -0.6141
| 4
| 1
| 22
| 63.6
|
|
N=C1NCCC=CS1(=O)=O
|
N=C1NCCC=CS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
N=C1NCCC=CS1(=O)=O
| 160.198
| 38.4062
| -0.15703
| 3
| 2
| 18
| 70.02
|
OC1=C(CC=C)NC(=O)S1
|
C=CCc1[nH]c(=O)sc1O
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 157.194
| 40.5055
| 0.8705
| 3
| 2
| 17
| 53.09
|
CCC1(C)OC(C)S1(=O)=O
|
CCC1(C)OC(C)S1(=O)=O
| true
|
CCC1(C)CC(C)C1(C)C
|
O=S1(=O)COC1
| 164.226
| 38.1628
| 0.9036
| 3
| 0
| 22
| 43.37
|
C=CC=CC1CCS1(=O)=O
|
C=CC=CC1CCS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCC1
| 158.222
| 41.5288
| 0.9157
| 2
| 0
| 20
| 34.14
|
CNS(=O)(=O)C1=NOC=C1
|
CNS(=O)(=O)c1ccon1
| false
|
CCC(C)(C)C1CCCC1
|
c1cnoc1
| 162.17
| 32.7485
| -0.4173
| 4
| 1
| 16
| 72.2
|
COC1=CC(N)=C(S1)C#C
|
C#Cc1sc(OC)cc1N
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 153.206
| 43.2184
| 1.3202
| 3
| 1
| 17
| 35.25
|
NC(=N)CC1=C(O)SC=N1
|
N=C(N)Cc1ncsc1O
| false
|
CC(C)CC1CCCC1C
|
c1cscn1
| 157.198
| 39.3969
| 0.32717
| 4
| 3
| 17
| 82.99
|
NNS(=O)(=O)C=CCCO
|
NNS(=O)(=O)C=CCCO
| true
|
CCCCCC(C)(C)CC
| 166.202
| 37.0857
| -1.3244
| 4
| 3
| 20
| 92.42
|
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