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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=C2C(N)=NSC2=CO1
|
Nc1nsc2coc(N)c12
| false
|
CC1CCC2CCC(C)C12
|
c1nsc2cocc12
| 155.182
| 40.7108
| 1.0537
| 5
| 2
| 15
| 78.07
|
CCC(=NOC)S(N)(=O)=O
|
CCC(=NOC)S(N)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 166.202
| 37.8422
| -0.3552
| 4
| 1
| 20
| 81.75
|
|
N=CNC1=CN=C(S1)C#N
|
N#Cc1ncc(NC=N)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 152.182
| 39.2354
| 1.03375
| 4
| 2
| 14
| 72.56
|
OC1CC(=C)C2=C1SC=C2
|
C=C1CC(O)c2sccc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1CCc2sccc21
| 152.218
| 42.9298
| 2.1984
| 2
| 1
| 18
| 20.23
|
CC(=NN)C1=NC(O)=CS1
|
CC(=NN)c1nc(O)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 157.198
| 40.1772
| 0.5314
| 5
| 2
| 17
| 71.5
|
C=CNS(=O)(=O)OCC#C
|
C#CCOS(=O)(=O)NC=C
| false
|
CCCCC(C)(C)CCC
| 161.182
| 37.0375
| -0.3859
| 3
| 1
| 17
| 55.4
|
|
O=C1C=C2NC(=S)NC2=C1
|
O=C1C=c2[nH]c(=S)[nH]c2=C1
| false
|
CC1CC2CC(C)CC2C1
|
O=C1C=c2[nH]c(=S)[nH]c2=C1
| 152.178
| 39.1644
| -0.78401
| 2
| 2
| 14
| 48.65
|
CC1(O)CNC2=CSN=C12
|
CC1(O)CNc2csnc21
| false
|
CC1(C)CCC2CCCC21
|
c1snc2c1NCC2
| 156.21
| 40.1745
| 0.7761
| 4
| 2
| 18
| 45.15
|
C=CCCC1CS(=O)(=O)C1
|
C=CCCC1CS(=O)(=O)C1
| true
|
CCCCC1CC(C)(C)C1
|
O=S1(=O)CCC1
| 160.238
| 41.5748
| 0.9972
| 2
| 0
| 22
| 34.14
|
CC=C(CN)CS(O)(=O)=O
|
CC=C(CN)CS(=O)(=O)O
| false
|
CCC(CC)CC(C)(C)C
| 165.214
| 39.227
| -0.2208
| 3
| 2
| 21
| 80.39
|
|
C1OC1C=CC1=CC=CS1
|
C(=CC1CO1)c1cccs1
| false
|
C1CCC(CCC2CC2)C1
|
C(=CC1CO1)c1cccs1
| 152.218
| 43.093
| 2.1601
| 2
| 0
| 18
| 12.53
|
N=C1NC(=S)N2C(C#C)C12
|
C#CC1C2C(=N)NC(=S)N12
| false
|
CCC1C2C(C)CC(C)C12
|
N=C1NC(=S)N2CC12
| 151.194
| 41.7084
| -0.46223
| 2
| 2
| 15
| 38.89
|
O=S1(=O)C2OC2C=C1C#N
|
N#CC1=CC2OC2S1(=O)=O
| false
|
CCC1CC2CC2C1(C)C
|
O=S1(=O)C=CC2OC21
| 157.15
| 31.2768
| -0.45282
| 4
| 0
| 13
| 70.46
|
CC1=C(C)C2=C(OCC2)S1
|
Cc1sc2c(c1C)CCO2
| false
|
CC1CC2CCCC2C1C
|
c1cc2c(s1)OCC2
| 154.234
| 42.992
| 2.29984
| 2
| 0
| 20
| 9.23
|
CC1OC(=O)C2=CSN=C12
|
CC1OC(=O)c2csnc21
| false
|
CC1CC(C)C2CCCC12
|
O=C1OCc2nscc21
| 155.178
| 35.9445
| 1.3745
| 4
| 0
| 15
| 39.19
|
CC#CC(C)C1=CC=NS1
|
CC#CC(C)c1ccns1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 151.234
| 43.979
| 2.2699
| 2
| 0
| 19
| 12.89
|
CN1C(C)=CC(Cl)=CC1=O
|
Cc1cc(Cl)cc(=O)n1C
| false
|
CC1CC(C)C(C)C(C)C1
|
O=c1cccc[nH]1
| 157.6
| 41.43
| 1.34712
| 2
| 0
| 18
| 22
|
CC=C1CCC2=C1C=CS2
|
CC=C1CCc2sccc21
| false
|
CCC1CCC2CCCC12
|
C=C1CCc2sccc21
| 150.246
| 46.291
| 3.0976
| 1
| 0
| 20
| 0
|
COC1=NSC(CC=C)=N1
|
C=CCc1nc(OC)ns1
| false
|
CCCC1CCC(CC)C1
|
c1ncsn1
| 156.21
| 40.362
| 1.2752
| 4
| 0
| 18
| 35.01
|
CN1C(C=C)C=CNC1=S
|
C=CC1C=CNC(=S)N1C
| false
|
CCC1CCCC(C)C1C
|
S=C1NC=CCN1
| 154.238
| 46.6217
| 0.8746
| 1
| 1
| 20
| 15.27
|
CN(C)C1=CSN(C)C1=N
|
CN(C)c1csn(C)c1=N
| false
|
CC(C)C1CCC(C)C1C
|
N=c1ccs[nH]1
| 157.242
| 43.4717
| 0.63207
| 4
| 1
| 21
| 32.02
|
CC1(C)OCS(=O)(=O)C1=O
|
CC1(C)OCS(=O)(=O)C1=O
| true
|
CC1C(C)(C)CCC1(C)C
|
O=C1COCS1(=O)=O
| 164.182
| 33.9578
| -0.3059
| 4
| 0
| 18
| 60.44
|
CCC1=C(SC=C1)C1CO1
|
CCc1ccsc1C1CO1
| false
|
CCC1CCCC1C1CC1
|
c1csc(C2CO2)c1
| 154.234
| 42.39
| 2.3818
| 2
| 0
| 20
| 12.53
|
CNCC(=C)C1=CC=NS1
|
C=C(CNC)c1ccns1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 154.238
| 45.0747
| 1.3757
| 3
| 1
| 20
| 24.92
|
C=COC=CC1=CC=NS1
|
C=COC=Cc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 153.206
| 42.43
| 2.2739
| 3
| 0
| 17
| 22.12
|
CCNCCS(=O)(=O)OC
|
CCNCCS(=O)(=O)OC
| true
|
CCCCCC(C)(C)CC
| 167.23
| 39.3395
| -0.4279
| 4
| 1
| 23
| 55.4
|
|
CC1=NCC(=O)NC(=S)N1
|
CC1=NCC(=O)NC(=S)N1
| true
|
CC1CCC(C)CC(C)C1
|
O=C1CN=CNC(=S)N1
| 157.198
| 41.8524
| -0.5909
| 3
| 2
| 17
| 53.49
|
CC1=CN(O)C2=CSN=C12
|
Cc1cn(O)c2csnc12
| false
|
CC1CC(C)C2CCCC12
|
c1cc2nscc2[nH]1
| 154.194
| 39.5315
| 1.64352
| 4
| 1
| 16
| 38.05
|
CC1NCC1C1=CSC=C1
|
CC1NCC1c1ccsc1
| false
|
CC1CCC1C1CCCC1
|
c1cc(C2CNC2)cs1
| 153.25
| 44.5247
| 1.8234
| 2
| 1
| 21
| 12.03
|
O=S(=O)(CC1CO1)C1CC1
|
O=S(=O)(CC1CO1)C1CC1
| true
|
CC(C)(CC1CC1)C1CC1
|
O=S(=O)(CC1CO1)C1CC1
| 162.21
| 36.5488
| -0.0376
| 3
| 0
| 20
| 46.67
|
NC=C(CC#C)S(O)(=O)=O
|
C#CCC(=CN)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 161.182
| 37.269
| -0.3024
| 3
| 2
| 17
| 80.39
|
|
CC1=C(Cl)C(=N)C=CN=C1
|
Cc1cnccc(=N)c1Cl
| false
|
CC1CCCCC(C)C1C
|
N=c1cccncc1
| 154.6
| 39.8387
| 1.52289
| 2
| 1
| 17
| 36.74
|
ON=C1CN=C2C=CSN12
|
ON=C1CN=C2C=CSN21
| false
|
CCC1CCC2CCCC12
|
N=C1CN=C2C=CSN12
| 155.182
| 40.0935
| 0.6637
| 4
| 1
| 15
| 48.19
|
CC1(N)CCC2=C1SC=C2
|
CC1(N)CCc2ccsc21
| false
|
CC1(C)CCC2CCCC21
|
c1cc2c(s1)CCC2
| 153.25
| 44.1794
| 1.8682
| 2
| 1
| 21
| 26.02
|
CC=C(C)N(C=C)C(N)=S
|
C=CN(C(N)=S)C(C)=CC
| false
|
CCC(C)C(CC)C(C)C
| 156.254
| 48.2524
| 1.5992
| 1
| 1
| 22
| 29.26
|
|
CC(=O)N1C=CC(Cl)=C1N
|
CC(=O)n1ccc(Cl)c1N
| false
|
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 158.588
| 40.1549
| 1.3838
| 3
| 1
| 17
| 48.02
|
CC1=C(NC=O)C(C)=NS1
|
Cc1nsc(C)c1NC=O
| false
|
CCCC1C(C)CCC1C
|
c1cnsc1
| 156.21
| 41.2747
| 1.32824
| 3
| 1
| 18
| 41.99
|
C1ON=C2SNC=C2C=C1
|
C1=CC2=CNSC2=NOC1
| false
|
C1CCC2CCCC2CC1
|
C1=CC2=CNSC2=NOC1
| 154.194
| 41.3367
| 1.0216
| 4
| 1
| 16
| 33.62
|
NNC(=S)N1C2CC=CC12
|
NNC(=S)N1C2C=CCC21
| false
|
CCC(C)C1C2CCCC21
|
C1=CC2NC2C1
| 155.226
| 43.0931
| -0.2527
| 2
| 2
| 19
| 41.06
|
CCC1=CN=C(S1)C(N)=N
|
CCc1cnc(C(=N)N)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 155.226
| 42.5081
| 0.98957
| 3
| 2
| 19
| 62.76
|
O1N=CN=C1C1=NSC=C1
|
c1noc(-c2ccsn2)n1
| false
|
C1CCC(C2CCCC2)C1
|
c1noc(-c2ccsn2)n1
| 153.166
| 35.406
| 1.1931
| 5
| 0
| 13
| 51.81
|
CC(CCO)C1=CN=NS1
|
CC(CCO)c1cnns1
| false
|
CCCC(C)C1CCCC1
|
c1csnn1
| 158.226
| 40.0268
| 1.024
| 4
| 1
| 20
| 46.01
|
OCC=CS(=O)(=O)CC#N
|
N#CCS(=O)(=O)C=CCO
| false
|
CCCCC(C)(C)CCC
| 161.182
| 35.6256
| -0.56922
| 4
| 1
| 17
| 78.16
|
|
O=S1(=O)CCC2(CO2)C=C1
|
O=S1(=O)C=CC2(CC1)CO2
| false
|
CC1(C)CCC2(CC1)CC2
|
O=S1(=O)C=CC2(CC1)CO2
| 160.194
| 36.2268
| 0.0876
| 3
| 0
| 18
| 46.67
|
CC1NC1S(=O)(=O)C(N)=O
|
CC1NC1S(=O)(=O)C(N)=O
| true
|
CC1CC1C(C)(C)C(C)C
|
C1CN1
| 164.186
| 34.8889
| -1.2023
| 4
| 2
| 18
| 99.17
|
NS(=O)(=O)CC1=CC=NO1
|
NS(=O)(=O)Cc1ccno1
| false
|
CC(C)(C)CC1CCCC1
|
c1cnoc1
| 162.17
| 33.3142
| -0.5369
| 4
| 1
| 16
| 86.19
|
NCCC1=C(CN)SC=C1
|
NCCc1ccsc1CN
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 156.254
| 44.9688
| 0.708
| 3
| 2
| 22
| 52.04
|
NC(CO)C1=CSN=C1N
|
Nc1nscc1C(N)CO
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 159.214
| 40.5406
| -0.2826
| 5
| 3
| 19
| 85.16
|
CC(C)=CS(=O)(=O)C(C)=O
|
CC(=O)S(=O)(=O)C=C(C)C
| false
|
CC(C)CC(C)(C)C(C)C
| 162.21
| 39.0318
| 0.8714
| 3
| 0
| 20
| 51.21
|
|
C=CC1OC=CNS1(=O)=O
|
C=CC1OC=CNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)COC=CN1
| 161.182
| 36.2655
| -0.0807
| 3
| 1
| 17
| 55.4
|
CC1NC1C1=C(C)N=NS1
|
Cc1nnsc1C1NC1C
| false
|
CC1CCCC1C1CC1C
|
c1nnsc1C1CN1
| 155.226
| 39.9847
| 0.87932
| 4
| 1
| 19
| 47.72
|
CC1CC1C1=NOC(=O)S1
|
CC1CC1c1noc(=O)s1
| false
|
CC1CCC(C2CC2C)C1
|
O=c1onc(C2CC2)s1
| 157.194
| 37.172
| 1.2197
| 4
| 0
| 17
| 43.1
|
CC1=CC(OCC=O)=CS1
|
Cc1cc(OCC=O)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 156.206
| 40.615
| 1.63422
| 3
| 0
| 18
| 26.3
|
C=C1CNC(C#C)S1(=O)=O
|
C#CC1NCC(=C)S1(=O)=O
| false
|
CCC1CCC(C)C1(C)C
|
C=C1CNCS1(=O)=O
| 157.194
| 38.6835
| -0.5226
| 3
| 1
| 17
| 46.17
|
CNC(C#C)C1=CSC=N1
|
C#CC(NC)c1cscn1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 152.222
| 42.7477
| 1.0368
| 3
| 1
| 18
| 24.92
|
CCN(C(C)=O)C(=S)NN
|
CCN(C(C)=O)C(=S)NN
| true
|
CCC(C)C(CC)C(C)C
| 161.23
| 42.9821
| -0.397
| 3
| 2
| 21
| 58.36
|
|
S=C1NC=CC2CC=NN12
|
S=C1NC=CC2CC=NN12
| true
|
CC1CCCC2CCCC12
|
S=C1NC=CC2CC=NN12
| 153.21
| 43.6097
| 0.4483
| 2
| 1
| 17
| 27.63
|
ON1CC=CC(=C)S1(=O)=O
|
C=C1C=CCN(O)S1(=O)=O
| false
|
CC1CCCC(C)C1(C)C
|
C=C1C=CCNS1(=O)=O
| 161.182
| 35.6923
| 0.0909
| 3
| 1
| 17
| 57.61
|
NC(=S)N1C2CC1C1OC21
|
NC(=S)N1C2CC1C1OC12
| false
|
CC(C)C1C2CC1C1CC12
|
C1C2NC1C1OC21
| 156.21
| 39.4784
| -0.5461
| 2
| 1
| 18
| 41.79
|
O=C1NC2=C(CCOC2)S1
|
O=c1[nH]c2c(s1)CCOC2
| false
|
CC1CC2CCCCC2C1
|
O=c1[nH]c2c(s1)CCOC2
| 157.194
| 38.2997
| 0.5091
| 3
| 1
| 17
| 42.09
|
NC1=C(SC(CO)=C1)C=O
|
Nc1cc(CO)sc1C=O
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 157.194
| 40.0417
| 0.6351
| 4
| 2
| 17
| 63.32
|
NC(=S)N1NCC(=C1)C#C
|
C#CC1=CN(C(N)=S)NC1
| false
|
CCC1CCC(C(C)C)C1
|
C1=CNNC1
| 153.21
| 43.5431
| -0.4327
| 2
| 2
| 17
| 41.29
|
O=C1CC2=NSC=C2CO1
|
O=C1Cc2nscc2CO1
| false
|
CC1CCC2CCCC2C1
|
O=C1Cc2nscc2CO1
| 155.178
| 35.614
| 0.7424
| 4
| 0
| 15
| 39.19
|
ON=C1SC2=C(CCC2)S1
|
ON=c1sc2c(s1)CCC2
| false
|
CCC1CC2CCCC2C1
|
N=c1sc2c(s1)CCC2
| 173.262
| 41.5705
| 1.5882
| 4
| 1
| 17
| 32.59
|
CC12OCC(C=C1)S2(=O)=O
|
CC12C=CC(CO1)S2(=O)=O
| false
|
CC12CCC(CC1)C2(C)C
|
O=S1(=O)C2C=CC1OC2
| 160.194
| 36.2048
| 0.086
| 3
| 0
| 18
| 43.37
|
CC1=C(C)C(C)=C(S1)C#C
|
C#Cc1sc(C)c(C)c1C
| false
|
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 150.246
| 46.465
| 2.65466
| 1
| 0
| 20
| 0
|
O=S1(=O)CC2(CCC2)C=C1
|
O=S1(=O)C=CC2(CCC2)C1
| false
|
CC1(C)CCC2(CCC2)C1
|
O=S1(=O)C=CC2(CCC2)C1
| 158.222
| 39.2108
| 1.0988
| 2
| 0
| 20
| 34.14
|
CCC1(N)CC1NC(N)=S
|
CCC1(N)CC1NC(N)=S
| true
|
CCC1(C)CC1CC(C)C
|
C1CC1
| 159.258
| 45.5355
| -0.3006
| 2
| 3
| 23
| 64.07
|
NC1COC2=C1C(N)=NS2
|
Nc1nsc2c1C(N)CO2
| false
|
CC1CCC2CCC(C)C12
|
c1nsc2c1CCO2
| 157.198
| 38.9498
| 0.1175
| 5
| 2
| 17
| 74.16
|
C=CC1CCNS(=O)(=O)N1
|
C=CC1CCNS(=O)(=O)N1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)NCCCN1
| 162.214
| 38.6602
| -0.6313
| 2
| 2
| 20
| 58.2
|
CC1OCC2=C1C(O)=CS2
|
CC1OCc2scc(O)c21
| false
|
CC1CCC2CCC(C)C12
|
c1cc2c(s1)COC2
| 156.206
| 39.1878
| 2.0449
| 3
| 1
| 18
| 29.46
|
NC1=C2C(=O)C=NC2=NS1
|
Nc1snc2c1C(=O)C=N2
| false
|
CC1CCC2CCC(C)C12
|
O=C1C=Nc2nscc21
| 153.166
| 39.0089
| 0.6239
| 5
| 1
| 13
| 68.34
|
O=S1(=O)CCOC=NN=C1
|
O=S1(=O)C=NN=COCC1
| false
|
CC1(C)CCCCCCC1
|
O=S1(=O)C=NN=COCC1
| 162.17
| 36.7228
| -0.597
| 5
| 0
| 16
| 68.09
|
CC12CN1C(=S)NC2C=O
|
CC12CN1C(=S)NC2C=O
| true
|
CCC1CC(C)C2CC12C
|
S=C1NCC2CN12
| 156.21
| 40.6967
| -0.4837
| 2
| 1
| 18
| 32.11
|
CON1C=CC(Cl)=C1CN
|
COn1ccc(Cl)c1CN
| false
|
CCC1CCC(C)C1CC
|
c1cc[nH]c1
| 160.604
| 39.8374
| 0.6586
| 3
| 1
| 19
| 40.18
|
CC1C=NNC2=NSC=C12
|
CC1C=NNc2nscc21
| false
|
CC1CCCC2CCCC12
|
C1=NNc2nscc2C1
| 153.21
| 42.6437
| 1.6579
| 4
| 1
| 17
| 37.28
|
CC1(CC1)C1=NSC(=O)S1
|
CC1(c2nsc(=O)s2)CC1
| false
|
CC1CCC(C2(C)CC2)C1
|
O=c1snc(C2CC2)s1
| 173.262
| 42.847
| 1.6163
| 4
| 0
| 17
| 29.96
|
CC1=C(Cl)C2=C(S1)N=CS2
|
Cc1sc2ncsc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1nc2sccc2s1
| 189.692
| 47.244
| 3.31962
| 3
| 0
| 14
| 12.89
|
CC(C(N)=O)C1=CN=NS1
|
CC(C(N)=O)c1cnns1
| false
|
CC(C)C(C)C1CCCC1
|
c1csnn1
| 157.198
| 37.5184
| 0.1269
| 4
| 1
| 17
| 68.87
|
CC=CCC(=C)NC(N)=S
|
C=C(CC=CC)NC(N)=S
| false
|
CCCCC(C)CC(C)C
| 156.254
| 48.4921
| 1.2995
| 1
| 2
| 22
| 38.05
|
|
CC(C)N1CC(=N)NC1=S
|
CC(C)N1CC(=N)NC1=S
| true
|
CC1CC(C)C(C(C)C)C1
|
N=C1CNC(=S)N1
| 157.242
| 45.3024
| 0.56217
| 2
| 2
| 21
| 39.12
|
CS(=O)(=O)C1=CCN=CN1
|
CS(=O)(=O)C1=CCN=CN1
| true
|
CC(C)(C)C1CCCCC1
|
C1=CNC=NC1
| 160.198
| 39.4215
| -0.4961
| 4
| 1
| 18
| 58.53
|
O=CC1=CSN2C=NN=C12
|
O=Cc1csn2cnnc12
| false
|
CCC1CCC2CCCC12
|
c1cc2nncn2s1
| 153.166
| 36.2515
| 0.6033
| 5
| 0
| 13
| 47.26
|
C1CN(C=N1)C1=NC=CS1
|
C1=NCCN1c1nccs1
| false
|
C1CCC(C2CCCC2)C1
|
C1=NCCN1c1nccs1
| 153.21
| 42.819
| 0.9914
| 4
| 0
| 17
| 28.49
|
NS(=O)(=O)CNN=CC#C
|
C#CC=NNCS(N)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 161.186
| 38.4349
| -1.559
| 4
| 2
| 17
| 84.55
|
|
ON=CC1CCNC(=S)N1
|
ON=CC1CCNC(=S)N1
| true
|
CCCC1CCCC(C)C1
|
S=C1NCCCN1
| 159.214
| 42.4199
| -0.3172
| 3
| 3
| 19
| 56.65
|
CC1(C)OC1CS(C)(=O)=O
|
CC1(C)OC1CS(C)(=O)=O
| true
|
CC(C)(C)CC1CC1(C)C
|
C1CO1
| 164.226
| 38.6628
| 0.2084
| 3
| 0
| 22
| 46.67
|
NC1=CSC(CO)=C1C#C
|
C#Cc1c(N)csc1CO
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 153.206
| 42.5892
| 0.8039
| 3
| 2
| 17
| 46.25
|
CC1=CSC(C=CCO)=C1
|
Cc1csc(C=CCO)c1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 154.234
| 45.1758
| 2.06202
| 2
| 1
| 20
| 20.23
|
CC1(C)COC2=NSC=C12
|
CC1(C)COc2nscc21
| false
|
CC1(C)CCC2CCCC21
|
c1snc2c1CCO2
| 155.222
| 40.635
| 1.8131
| 3
| 0
| 19
| 22.12
|
NC(=O)CC1=CC(O)=CS1
|
NC(=O)Cc1cc(O)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 157.194
| 38.8822
| 0.4815
| 3
| 2
| 17
| 63.32
|
CCC(O)C1=NC(=N)NS1
|
CCC(O)c1nc(=N)[nH]s1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1ncs[nH]1
| 159.214
| 37.5702
| 0.39407
| 4
| 3
| 19
| 72.76
|
CC(C(C)=C)C1=NSC=N1
|
C=C(C)C(C)c1ncsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1ncsn1
| 154.238
| 43.138
| 2.2177
| 3
| 0
| 20
| 25.78
|
O=S1(=O)OCC=CC=CO1
|
O=S1(=O)OC=CC=CCO1
| false
|
CC1(C)CCCCCCC1
|
O=S1(=O)OC=CC=CCO1
| 162.166
| 34.2368
| 0.3479
| 4
| 0
| 16
| 52.6
|
CC1NC2C1NNS2(=O)=O
|
CC1NC2C1NNS2(=O)=O
| true
|
CC1CC2C1CCC2(C)C
|
O=S1(=O)NNC2CNC21
| 163.202
| 35.3649
| -1.8896
| 4
| 3
| 19
| 70.23
|
NC1=CC=C(Cl)C2=C1CC2
|
Nc1ccc(Cl)c2c1CC2
| false
|
CC1CCC(C)C2CCC12
|
c1ccc2c(c1)CC2
| 153.612
| 43.2724
| 2.0208
| 1
| 1
| 18
| 26.02
|
CC(C)(C)S(=O)(=O)C1CN1
|
CC(C)(C)S(=O)(=O)C1CN1
| true
|
CC(C)(C)C(C)(C)C1CC1
|
C1CN1
| 163.242
| 40.4635
| 0.129
| 3
| 1
| 23
| 56.08
|
CC1=NN=C2CS(=O)(=O)N12
|
Cc1nnc2n1S(=O)(=O)C2
| false
|
CC1CCC2CC(C)(C)C12
|
O=S1(=O)Cc2nncn21
| 159.17
| 32.7808
| -0.72198
| 5
| 0
| 15
| 64.85
|
ClC1=C2CS(=O)(=O)N2C=C1
|
O=S1(=O)Cc2c(Cl)ccn21
| false
|
CC1CCC2C1CC2(C)C
|
O=S1(=O)Cc2cccn21
| 177.612
| 37.4638
| 0.833
| 3
| 0
| 14
| 39.07
|
CC1COC2=C(O1)SC=N2
|
CC1COc2ncsc2O1
| false
|
CC1CCC2CCCC2C1
|
c1nc2c(s1)OCCO2
| 157.194
| 37.699
| 1.3028
| 4
| 0
| 17
| 31.35
|
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