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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC#CS(=O)(=O)NC1(CC1)C#N
|
C=CC#CS(=O)(=O)NC1(C#N)CC1
| false
|
CCCCC(C)(C)CC1(CC)CC1
|
C1CC1
| 196.231
| 47.6065
| 0.10888
| 3
| 1
| 21
| 69.96
|
NNS(=O)(=O)C12CCC(C1)CCN2
|
NNS(=O)(=O)C12CCC(CCN1)C2
| false
|
CCC(C)(C)C12CCCC(CC1)C2
|
C1CC2CCC(C2)N1
| 205.283
| 48.9346
| -0.7308
| 4
| 3
| 28
| 84.22
|
O=C1NSC(=N1)C1CCC=C1C#N
|
N#CC1=CCCC1c1nc(=O)[nH]s1
| false
|
CCC1CCCC1C1CCC(C)C1
|
O=c1nc(C2C=CCC2)s[nH]1
| 193.231
| 48.4057
| 1.15878
| 4
| 1
| 20
| 69.54
|
N=C1NC2=C(NC(=O)S2)C=CC=C1
|
N=C1C=CC=Cc2[nH]c(=O)sc2N1
| false
|
CC1CCCCC2CC(C)CC2C1
|
N=C1C=CC=Cc2[nH]c(=O)sc2N1
| 193.231
| 54.4631
| 1.40857
| 3
| 3
| 20
| 68.74
|
CON1SN=C(C=CCC#N)C1=O
|
COn1snc(C=CCC#N)c1=O
| false
|
CCCCCC1CCC(CC)C1C
|
O=c1cns[nH]1
| 197.219
| 48.142
| 0.29008
| 6
| 0
| 20
| 67.91
|
CC1=C(C2=NSC=C2)C(=O)OCC1
|
CC1=C(c2ccsn2)C(=O)OCC1
| false
|
CC1CCCC(C)C1C1CCCC1
|
O=C1OCCC=C1c1ccsn1
| 195.243
| 50.284
| 1.8635
| 4
| 0
| 22
| 39.19
|
CC1(C)OC2=CSC(CCCN)=C12
|
CC1(C)Oc2csc(CCCN)c21
| false
|
CCCCC1CCC2CC(C)(C)C12
|
c1scc2c1CO2
| 197.303
| 55.3484
| 2.2669
| 3
| 1
| 28
| 35.25
|
CNNC(=S)N(O)C1=CCOC1=C
|
C=C1OCC=C1N(O)C(=S)NNC
| false
|
CCCC(C)C(C)C1CCCC1C
|
C=C1C=CCO1
| 201.251
| 51.5939
| 0.1143
| 4
| 3
| 24
| 56.76
|
CC1C(C#N)N1C1=NSC(C)=C1Cl
|
Cc1snc(N2C(C)C2C#N)c1Cl
| false
|
CCC1C(C)C1C1CCC(C)C1C
|
c1cc(N2CC2)ns1
| 213.693
| 53.203
| 2.2056
| 4
| 0
| 21
| 39.69
|
CC1CC(=CNC(=S)N1)C(O)C=O
|
CC1CC(C(O)C=O)=CNC(=S)N1
| false
|
CCC(C)C1CCC(C)CC(C)C1
|
S=C1NC=CCCN1
| 200.263
| 53.1022
| -0.3136
| 3
| 3
| 25
| 61.36
|
CC(=C)C=C1C=C(C)C=NS1(=O)=O
|
C=C(C)C=C1C=C(C)C=NS1(=O)=O
| false
|
CC(C)CC1CC(C)CCC1(C)C
|
C=C1C=CC=NS1(=O)=O
| 197.259
| 54.0658
| 1.8069
| 2
| 0
| 24
| 46.5
|
CC1(N)CCCC=C1NC(=S)NO
|
CC1(N)CCCC=C1NC(=S)NO
| true
|
CCC(C)CC1CCCCC1(C)C
|
C1=CCCCC1
| 201.295
| 55.1823
| 0.6249
| 3
| 4
| 28
| 70.31
|
CCCS(=O)(=O)C(NC)C(=O)C#C
|
C#CC(=O)C(NC)S(=O)(=O)CCC
| false
|
CCCC(C)(C)C(CC)C(C)CC
| 203.263
| 50.7655
| -0.441
| 4
| 1
| 26
| 63.24
|
|
OCC1OCC(=CCC=C)S1(=O)=O
|
C=CCC=C1COC(CO)S1(=O)=O
| false
|
CCCCC1CCC(CC)C1(C)C
|
C=C1COCS1(=O)=O
| 204.247
| 48.6426
| 0.2098
| 4
| 1
| 25
| 63.6
|
CC1C2C=CC(OS2(=O)=O)C1(C)C
|
CC1C2C=CC(OS2(=O)=O)C1(C)C
| true
|
CC1C2CCC(CC2(C)C)C1(C)C
|
O=S1(=O)OC2C=CC1CC2
| 202.275
| 49.6658
| 1.3157
| 3
| 0
| 27
| 43.37
|
CNC1C2(CCN2)C=NOS1(=O)=O
|
CNC1C2(C=NOS1(=O)=O)CCN2
| false
|
CCC1C(C)(C)CCCC12CCC2
|
O=S1(=O)CC2(C=NO1)CCN2
| 205.239
| 46.6952
| -1.3902
| 6
| 2
| 24
| 79.79
|
CN=C1SC=C(N1C)C(C)(N)CO
|
CN=c1scc(C(C)(N)CO)n1C
| false
|
CCC1CCC(C(C)(C)CC)C1C
|
N=c1[nH]ccs1
| 201.295
| 53.4022
| -0.2167
| 5
| 2
| 28
| 63.54
|
CC12OC3CNCC1(O)C2S3(=O)=O
|
CC12OC3CNCC1(O)C2S3(=O)=O
| true
|
CC1(C)C2CCCC3(C)C1C3(C)C2
|
O=S1(=O)C2CNCC3C(O2)C31
| 205.235
| 43.8053
| -1.7673
| 5
| 2
| 24
| 75.63
|
NC12C3CCC(C1O3)C1=C2C=NS1
|
NC12c3cnsc3C3CCC1OC32
| false
|
CC12C3CCC(C4CCCC41)C2C3
|
c1nsc2c1C1C3CCC2C1O3
| 194.259
| 48.6154
| 0.9555
| 4
| 1
| 23
| 48.14
|
CC1=COC=CCC2=NSC(O)=C12
|
CC1=COC=CCc2nsc(O)c21
| false
|
CC1CCCCCC2CCC(C)C12
|
C1=COC=Cc2csnc2C1
| 195.243
| 51.3588
| 2.2959
| 4
| 1
| 22
| 42.35
|
CC1CNC(=S)N(C1)C(=N)C(C)=O
|
CC(=O)C(=N)N1CC(C)CNC1=S
| false
|
CC1CCC(C)C(C(C)C(C)C)C1
|
S=C1NCCCN1
| 199.279
| 54.8784
| 0.37887
| 3
| 2
| 26
| 56.19
|
NCC1CCS(=O)(=O)NC(=O)CO1
|
NCC1CCS(=O)(=O)NC(=O)CO1
| true
|
CCC1CCC(C)CC(C)(C)CC1
|
O=C1COCCCS(=O)(=O)N1
| 208.239
| 45.3409
| -1.82
| 5
| 2
| 25
| 98.49
|
CC1C2CNC2C(N)=C1S(N)(=O)=O
|
CC1C(S(N)(=O)=O)=C(N)C2NCC12
| false
|
CC1C2CCC2C(C)C1C(C)(C)C
|
C1=CC2NCC2C1
| 203.267
| 48.7653
| -1.3171
| 4
| 3
| 26
| 98.21
|
CC1(NC1(C)S(O)(=O)=O)C(O)C#C
|
C#CC(O)C1(C)NC1(C)S(=O)(=O)O
| false
|
CCC(C)C1(C)CC1(C)C(C)(C)C
|
C1CN1
| 205.235
| 46.3341
| -1.0536
| 4
| 3
| 24
| 96.54
|
NC1=CC=C(S1)C=CCNCCO
|
Nc1ccc(C=CCNCCO)s1
| false
|
CCCCCCCC1CCC(C)C1
|
c1ccsc1
| 198.291
| 57.7209
| 0.9254
| 4
| 3
| 27
| 58.28
|
CC(C#N)C1=CN=NC(=N)C=C1Cl
|
CC(C#N)c1cnnc(=N)cc1Cl
| false
|
CCC(C)C1CCCC(C)CC1C
|
N=c1ccccnn1
| 194.625
| 46.9247
| 1.23655
| 4
| 1
| 20
| 73.42
|
CCCCS(=O)(=O)C1(CC1)C(N)=N
|
CCCCS(=O)(=O)C1(C(=N)N)CC1
| false
|
CCCCC(C)(C)C1(C(C)C)CC1
|
C1CC1
| 204.295
| 52.5739
| 0.66987
| 3
| 2
| 29
| 84.01
|
NS(=O)(=O)C12CC(O)(C1)C(CO)C2
|
NS(=O)(=O)C12CC(CO)C(O)(C1)C2
| false
|
CCC1CC2(C(C)(C)C)CC1(C)C2
|
C1CC2CC1C2
| 207.251
| 45.2148
| -1.4492
| 4
| 3
| 26
| 100.62
|
COC1=NC(=NS1)C1=CC(=O)N=C1
|
COc1nc(C2=CC(=O)N=C2)ns1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
O=C1C=C(c2ncsn2)C=N1
| 195.203
| 47.937
| 0.5411
| 5
| 0
| 18
| 64.44
|
OS(=O)(=O)C1C2CC3CNC2CN13
|
O=S(=O)(O)C1C2CC3CNC2CN31
| false
|
CC(C)(C)C1C2CC3CCC2CC31
|
C1NC2CN3CC2CC13
| 204.251
| 45.7283
| -1.1238
| 4
| 2
| 25
| 69.64
|
O=C1NCC2C1CC(=O)CS2(=O)=O
|
O=C1CC2C(=O)NCC2S(=O)(=O)C1
| false
|
CC1CC2C(C)CCC2C(C)(C)C1
|
O=C1CC2C(=O)NCC2S(=O)(=O)C1
| 203.219
| 43.6985
| -1.5114
| 4
| 1
| 22
| 80.31
|
CC=C(CC(C)O)C1=C(C)C=CS1
|
CC=C(CC(C)O)c1sccc1C
| false
|
CCC(CC(C)C)C1CCCC1C
|
c1ccsc1
| 196.315
| 59.0048
| 3.23072
| 2
| 1
| 29
| 20.23
|
CC1(COC1(CO)C=C)S(C)(=O)=O
|
C=CC1(CO)OCC1(C)S(C)(=O)=O
| false
|
CCC1(CC)CCC1(C)C(C)(C)C
|
C1COC1
| 206.263
| 49.2146
| -0.263
| 4
| 1
| 27
| 63.6
|
C=CC1=NSN(C(=C)CC=O)C1=O
|
C=Cc1nsn(C(=C)CC=O)c1=O
| false
|
CCCC(C)C1CCC(CC)C1C
|
O=c1cns[nH]1
| 196.231
| 52.476
| 1.0075
| 5
| 0
| 21
| 51.96
|
CNS(=O)(=O)NC(C)=NNC1CC1
|
CNS(=O)(=O)NC(C)=NNC1CC1
| true
|
CCC(C)(C)CC(C)CCC1CC1
|
C1CC1
| 206.271
| 50.3819
| -0.8744
| 4
| 3
| 27
| 82.59
|
CC1CC2=NN=CC2CNC(=S)N1
|
CC1CC2=NN=CC2CNC(=S)N1
| true
|
CC1CCC2CCCC2CC(C)C1
|
S=C1NCCC2=NN=CC2CN1
| 196.279
| 57.2324
| 0.2993
| 3
| 2
| 25
| 48.78
|
NC(=O)C1=C(O)SC2=C1C=NNC2
|
NC(=O)c1c(O)sc2c1C=NNC2
| false
|
CC(C)C1C(C)CC2CCCCC21
|
C1=NNCc2sccc21
| 197.219
| 48.9354
| -0.0103
| 5
| 3
| 20
| 87.71
|
CC(=CC#N)C1=C(N)COS1(=O)=O
|
CC(=CC#N)C1=C(N)COS1(=O)=O
| true
|
CCCC(C)C1C(C)CCC1(C)C
|
O=S1(=O)C=CCO1
| 200.219
| 45.4552
| -0.01342
| 5
| 1
| 21
| 93.18
|
NC1=C(C=CC(=C)C2CO2)N=CS1
|
C=C(C=Cc1ncsc1N)C1CO1
| false
|
CC1CCCC1CCC(C)C1CC1
|
C=C(C=Cc1cscn1)C1CO1
| 194.259
| 54.4404
| 1.6935
| 4
| 1
| 23
| 51.44
|
CC12CC1(C)C(=C)NS(=O)(=O)C2O
|
C=C1NS(=O)(=O)C(O)C2(C)CC12C
| false
|
CC1CC(C)(C)C(C)C2(C)CC12C
|
C=C1NS(=O)(=O)CC2CC12
| 203.263
| 48.0333
| 0.1678
| 3
| 2
| 26
| 66.4
|
OS(=O)(=O)C1OCC(=C1)C(=O)C#C
|
C#CC(=O)C1=CC(S(=O)(=O)O)OC1
| false
|
CCC(C)C1CCC(C(C)(C)C)C1
|
C1=CCOC1
| 202.187
| 43.2116
| -0.6408
| 4
| 1
| 19
| 80.67
|
CCN1C(=S)NC(=C)CC=C1CC
|
C=C1CC=C(CC)N(CC)C(=S)N1
| false
|
CCC1CCC(C)CC(C)C1CC
|
C=C1CC=CNC(=S)N1
| 196.319
| 60.2447
| 2.3941
| 1
| 1
| 29
| 15.27
|
CC(=C)CC1(OCC1O)S(O)(=O)=O
|
C=C(C)CC1(S(=O)(=O)O)OCC1O
| false
|
CC(C)CC1(C(C)(C)C)CCC1C
|
C1COC1
| 208.235
| 45.6694
| -0.0722
| 4
| 2
| 25
| 83.83
|
CNC1COC2=NOS(=O)(=O)CC12
|
CNC1COC2=NOS(=O)(=O)CC21
| false
|
CCC1CCC2CCC(C)(C)CC12
|
O=S1(=O)CC2CCOC2=NO1
| 206.223
| 44.5965
| -1.1057
| 6
| 1
| 23
| 76.99
|
COCCNC(=N)NC1=CC=NS1
|
COCCNC(=N)Nc1ccns1
| false
|
CCCCCC(C)CC1CCCC1
|
c1cnsc1
| 200.267
| 53.3421
| 0.72577
| 4
| 3
| 25
| 70.03
|
CCN1OC2=C(C=CO2)N(C)C1=S
|
CCN1Oc2occc2N(C)C1=S
| false
|
CCC1CC2CCCC2C(C)C1C
|
S=C1NOc2occc2N1
| 198.247
| 52.717
| 1.63
| 3
| 0
| 23
| 28.85
|
CC=C(C=CC#C)C1=C(Cl)C=NN1
|
C#CC=CC(=CC)c1[nH]ncc1Cl
| false
|
CCCCC(CC)C1CCCC1C
|
c1cn[nH]c1
| 192.649
| 55.2217
| 2.6558
| 1
| 1
| 22
| 28.68
|
CN=C1ONC2=C1SC(C#C)=C2C
|
C#Cc1sc2c(=NC)o[nH]c2c1C
| false
|
CCC1CC2C(CC)CCC2C1C
|
N=c1o[nH]c2ccsc12
| 192.243
| 52.6007
| 1.64262
| 3
| 1
| 21
| 41.29
|
CCC1CC2C(O)CS(=O)(=O)C2O1
|
CCC1CC2C(O)CS(=O)(=O)C2O1
| true
|
CCC1CC2C(C)CC(C)(C)C2C1
|
O=S1(=O)CCC2CCOC21
| 206.263
| 46.8526
| -0.0831
| 4
| 1
| 27
| 63.6
|
CC(CN)CNC(=S)N(O)C(C)=C
|
C=C(C)N(O)C(=S)NCC(C)CN
| false
|
CCC(C)CCC(C)C(C)C(C)C
| 203.311
| 57.2586
| 0.6805
| 3
| 3
| 30
| 61.52
|
|
CC1(C)CCC2=C(CN1)C(N)=NS2
|
CC1(C)CCc2snc(N)c2CN1
| false
|
CC1CCC2CCC(C)(C)CCC12
|
c1nsc2c1CNCCC2
| 197.307
| 55.7661
| 1.5397
| 4
| 2
| 28
| 50.94
|
CCOC1=CC(COS1(=O)=O)C#N
|
CCOC1=CC(C#N)COS1(=O)=O
| false
|
CCCC1CC(CC)CCC1(C)C
|
O=S1(=O)C=CCCO1
| 203.219
| 43.6838
| 0.36408
| 5
| 0
| 22
| 76.39
|
ON1C=CC2CCC(=O)N2NC1=S
|
O=C1CCC2C=CN(O)C(=S)NN12
| false
|
CC1CCC2CCC(C)C2CC1C
|
O=C1CCC2C=CNC(=S)NN12
| 199.235
| 48.3672
| -0.0146
| 3
| 2
| 22
| 55.81
|
CC(OC1=CC2=C(N1)N=CS2)C=C
|
C=CC(C)Oc1cc2scnc2[nH]1
| false
|
CCC(C)CC1CC2CCCC2C1
|
c1cc2scnc2[nH]1
| 194.259
| 54.2577
| 2.5777
| 3
| 1
| 23
| 37.91
|
CN1C=NCS(=O)(=O)OC(=C1)C#C
|
C#CC1=CN(C)C=NCS(=O)(=O)O1
| false
|
CCC1CC(C)CCCC(C)(C)C1
|
O=S1(=O)CN=CNC=CO1
| 200.219
| 48.0428
| -0.2614
| 5
| 0
| 21
| 58.97
|
CON=CC1=CC=C(S1)C=C(C)C
|
CON=Cc1ccc(C=C(C)C)s1
| false
|
CCCCC1CCC(CC(C)C)C1
|
c1ccsc1
| 195.287
| 58.247
| 3.1516
| 3
| 0
| 26
| 21.59
|
CCC1C2CC=CC1C2S(O)(=O)=O
|
CCC1C2C=CCC1C2S(=O)(=O)O
| false
|
CCC1C2CCCC1C2C(C)(C)C
|
C1=CC2CC(C1)C2
| 202.275
| 49.8546
| 1.4749
| 2
| 1
| 27
| 54.37
|
NC1=C(SC(NC(=O)CO)=C1)C=O
|
Nc1cc(NC(=O)CO)sc1C=O
| false
|
CCC(C)CC1CC(C)C(CC)C1
|
c1ccsc1
| 200.219
| 49.8344
| 0.0736
| 5
| 3
| 21
| 92.42
|
CC(C(=C)C(O)=O)S(=O)(=O)CCO
|
C=C(C(=O)O)C(C)S(=O)(=O)CCO
| false
|
CCCC(C)(C)C(C)C(C)C(C)C
| 208.235
| 47.1104
| -0.5772
| 4
| 2
| 25
| 91.67
|
|
NC(=N)N1C2C3OCCC23NC1=S
|
N=C(N)N1C(=S)NC23CCOC2C13
| false
|
CC(C)C1C(C)CC23CCCC2C13
|
S=C1NC2C3OCCC23N1
| 198.251
| 50.3628
| -1.02013
| 3
| 3
| 23
| 74.37
|
N=CN1CC(CC#C)C2=NSC=C12
|
C#CCC1CN(C=N)c2csnc21
| false
|
CCCC1CC(CC)C2CCCC12
|
c1snc2c1NCC2
| 191.259
| 54.4347
| 1.67707
| 3
| 1
| 22
| 39.98
|
COC(=NN)N1C=CC(Cl)=CC1=N
|
COC(=NN)n1ccc(Cl)cc1=N
| false
|
CCC(CC)C1CCC(C)CC1C
|
N=c1cccc[nH]1
| 200.629
| 49.3261
| 0.34517
| 5
| 2
| 22
| 76.39
|
CON=CNN=CC1=C(N)SC=C1
|
CON=CNN=Cc1ccsc1N
| false
|
CCCCCCCC1CCCC1C
|
c1ccsc1
| 198.251
| 54.9621
| 0.8435
| 5
| 2
| 23
| 72
|
COS(=O)(=O)C12C=CC(C=C1)C2=C
|
C=C1C2C=CC1(S(=O)(=O)OC)C=C2
| false
|
CCC(C)(C)C12CCC(CC1)C2C
|
C=C1C2C=CC1C=C2
| 198.243
| 49.5698
| 1.0134
| 3
| 0
| 23
| 43.37
|
CCC1OC1C1=NC(=CS1)C1CO1
|
CCC1OC1c1nc(C2CO2)cs1
| false
|
CCC1CC1C1CCC(C2CC2)C1
|
c1sc(C2CO2)nc1C1CO1
| 197.259
| 48.712
| 2.0643
| 4
| 0
| 24
| 37.95
|
NC(=S)N(OC(CO)CC=C)C=C
|
C=CCC(CO)ON(C=C)C(N)=S
| false
|
CCCC(CC)CC(CC)C(C)C
| 202.279
| 55.5942
| 0.5441
| 3
| 2
| 27
| 58.72
|
|
C1C2CNC3=NSC(OC1C=C2)=C3
|
C1=CC2CC1CNc1cc(sn1)O2
| false
|
C1CC2CCC(C2)CC2CCC1C2
|
C1=CC2CC1CNc1cc(sn1)O2
| 194.259
| 52.2667
| 1.8921
| 4
| 1
| 23
| 34.15
|
CC1=CCN=C(N1)OC1=NC=NS1
|
CC1=CCN=C(Oc2ncns2)N1
| false
|
CC1CCCC(CC2CCCC2)C1
|
C1=CNC(Oc2ncns2)=NC1
| 196.235
| 49.7317
| 0.7799
| 6
| 1
| 21
| 59.4
|
CC1C2COS(=O)(=O)C(=NN=C)C12
|
C=NN=C1C2C(C)C2COS1(=O)=O
| false
|
CCCC1C2C(C)C2CCC1(C)C
|
N=C1C2CC2COS1(=O)=O
| 202.235
| 47.9998
| 0.2426
| 5
| 0
| 23
| 68.09
|
CC#CC(CS(C)(=O)=O)C(O)C#N
|
CC#CC(CS(C)(=O)=O)C(O)C#N
| true
|
CCCC(CC(C)(C)C)C(C)CC
| 201.247
| 48.2706
| -0.44502
| 4
| 1
| 24
| 78.16
|
|
OC(=O)C1CNC2=NSC(C=C)=C12
|
C=Cc1snc2c1C(C(=O)O)CN2
| false
|
CCC1CCC2CCC(C(C)C)C12
|
c1snc2c1CCN2
| 196.231
| 51.0715
| 1.3798
| 4
| 2
| 21
| 62.22
|
CNS(=O)(=O)N1CC(=O)C2CCC12
|
CNS(=O)(=O)N1CC(=O)C2CCC21
| false
|
CCC(C)(C)C1CC(C)C2CCC21
|
O=C1CNC2CCC12
| 204.251
| 46.2045
| -0.8861
| 3
| 1
| 25
| 66.48
|
CN1C2C3=C(NC2(C)C1=O)SN=N3
|
CN1C(=O)C2(C)Nc3snnc3C12
| false
|
CC1C(C)C2(C)CC3CCCC3C12
|
O=C1NC2c3nnsc3NC12
| 196.235
| 47.4477
| 0.2354
| 5
| 1
| 21
| 58.12
|
CC=CN1C(C=C)C(NC1=S)C=O
|
C=CC1C(C=O)NC(=S)N1C=CC
| false
|
CCCC1C(C)CC(CC)C1CC
|
S=C1NCCN1
| 196.275
| 56.2237
| 0.8322
| 2
| 1
| 25
| 32.34
|
CCN1C2CCC1S(=O)(=O)OC=C2
|
CCN1C2C=COS(=O)(=O)C1CC2
| false
|
CCC1C2CCCC(C)(C)C1CC2
|
O=S1(=O)OC=CC2CCC1N2
| 203.263
| 48.3348
| 0.6705
| 4
| 0
| 26
| 46.61
|
CC1(CO)OC2=C(C=CC2)S1(=O)=O
|
CC1(CO)OC2=C(C=CC2)S1(=O)=O
| true
|
CCC1(C)CC2CCCC2C1(C)C
|
O=S1(=O)COC2=C1C=CC2
| 202.231
| 46.2786
| 0.3114
| 4
| 1
| 23
| 63.6
|
COC1CC2=C(OC1=C)C(=N)SN2
|
C=C1Oc2c([nH]sc2=N)CC1OC
| false
|
CCC1CC2CCC(C)C2CC1C
|
C=C1CCc2[nH]sc(=N)c2O1
| 198.247
| 48.7934
| 1.01927
| 4
| 2
| 23
| 58.1
|
C1CC2OC3=C(OC2CO1)C=CS3
|
c1cc2c(s1)OC1CCOCC1O2
| false
|
C1CCC2CC3CCCC3CC2C1
|
c1cc2c(s1)OC1CCOCC1O2
| 198.243
| 48.587
| 1.6768
| 4
| 0
| 23
| 27.69
|
N#CC1(CNC2=CSN=N2)CCC1
|
N#CC1(CNc2csnn2)CCC1
| false
|
CCC1(CCC2CCCC2)CCC1
|
c1snnc1NCC1CCC1
| 194.263
| 50.2957
| 1.64388
| 5
| 1
| 23
| 61.6
|
NN(C=N)S(=O)(=O)C1(CN1)C1CC1
|
N=CN(N)S(=O)(=O)C1(C2CC2)CN1
| false
|
CCC(C)C(C)(C)C1(C2CC2)CC1
|
C1CC1C1CN1
| 204.255
| 47.1876
| -1.19153
| 5
| 3
| 25
| 109.19
|
C=C1C=NN=CC11CNS(=O)(=O)O1
|
C=C1C=NN=CC12CNS(=O)(=O)O2
| false
|
CC1CCCCC12CCC(C)(C)C2
|
C=C1C=NN=CC12CNS(=O)(=O)O2
| 201.207
| 46.8625
| -0.7838
| 5
| 1
| 20
| 80.12
|
CC1=C(CC(C)(C)O)C(O)=C(O)S1
|
Cc1sc(O)c(O)c1CC(C)(C)O
| false
|
CC1CC(C)C(CC(C)(C)C)C1C
|
c1ccsc1
| 202.275
| 52.3874
| 1.78112
| 4
| 3
| 27
| 60.69
|
NCC(O)C1CN1CC1=CSC=N1
|
NCC(O)C1CN1Cc1cscn1
| false
|
CCC(C)C1CC1CC1CCCC1
|
c1nc(CN2CC2)cs1
| 199.279
| 51.3732
| -0.3531
| 5
| 2
| 26
| 62.15
|
O=C1C(CCS1(=O)=O)N1C=CN=N1
|
O=C1C(n2ccnn2)CCS1(=O)=O
| false
|
CC1C(C2CCCC2)CCC1(C)C
|
O=C1C(n2ccnn2)CCS1(=O)=O
| 201.207
| 42.4698
| -0.8357
| 6
| 0
| 20
| 81.92
|
CC1C2OC1(C1C(O)C21)S(O)(=O)=O
|
CC1C2OC1(S(=O)(=O)O)C1C(O)C21
| false
|
CC1C2C3CC(C(C)(C)C)(C3C)C12
|
C1C2OC1C1CC21
| 206.219
| 41.3034
| -0.7741
| 4
| 2
| 23
| 83.83
|
CC(ONC(=S)NN=C)OC(C)=C
|
C=NNC(=S)NOC(C)OC(=C)C
| false
|
CCCC(C)CCC(C)CC(C)C
| 203.267
| 54.8644
| 0.8939
| 4
| 2
| 26
| 54.88
|
|
C=C1C=CC2OC3=C(OC12)C=NS3
|
C=C1C=CC2Oc3sncc3OC12
| false
|
CC1CCC2CC3CCCC3CC12
|
C=C1C=CC2Oc3sncc3OC12
| 193.227
| 49.226
| 1.7775
| 4
| 0
| 20
| 31.35
|
NC1=CN(C(=N)S1)C1=CC(=O)OC1
|
N=c1sc(N)cn1C1=CC(=O)OC1
| false
|
CC1CCC(C2CC(C)CC2C)C1
|
N=c1sccn1C1=CC(=O)OC1
| 197.219
| 47.8081
| 0.00897
| 6
| 2
| 20
| 81.1
|
C1OC2=NOC(=C2O1)C1=NSC=C1
|
c1cc(-c2onc3c2OCO3)ns1
| false
|
C1CCC(C2CCC3CCCC32)C1
|
c1cc(-c2onc3c2OCO3)ns1
| 196.187
| 43.734
| 1.5268
| 6
| 0
| 17
| 57.38
|
CNNS(=O)(=O)CC(C)(O)COC
|
CNNS(=O)(=O)CC(C)(O)COC
| true
|
CCCC(C)(C)CC(C)(C)CCC
| 212.271
| 48.482
| -1.5624
| 5
| 3
| 29
| 87.66
|
|
CC(CO)N1C(=S)NC2C(O)C12C
|
CC(CO)N1C(=S)NC2C(O)C21C
| false
|
CCC(C)C1C(C)CC2C(C)C21C
|
S=C1NC2CC2N1
| 202.279
| 52.3203
| -0.9409
| 3
| 3
| 27
| 55.73
|
CC(C)C1C(C#C)C2=C(Cl)C=CN12
|
C#CC1c2c(Cl)ccn2C1C(C)C
| false
|
CCC1C(C(C)C)C2CCC(C)C12
|
c1cc2n(c1)CC2
| 193.677
| 54.891
| 3.069
| 1
| 0
| 25
| 4.93
|
COC1=C2SC3=C(NC=N3)C2=CO1
|
COc1occ2c1sc1nc[nH]c12
| false
|
CCC1CCC2C3CCCC3CC12
|
c1nc2sc3cocc3c2[nH]1
| 194.215
| 50.2947
| 2.3792
| 4
| 1
| 19
| 51.05
|
CC(OCC#N)=CC1=CC(O)=CS1
|
CC(=Cc1cc(O)cs1)OCC#N
| false
|
CCCCC(C)CC1CCC(C)C1
|
c1ccsc1
| 195.243
| 51.1998
| 2.35468
| 4
| 1
| 22
| 53.25
|
NC(=S)NN1CC(=C)C2=COC=C12
|
C=C1CN(NC(N)=S)c2cocc21
| false
|
CC(C)CC1CC(C)C2CCCC12
|
C=C1CNc2cocc21
| 195.247
| 55.0091
| 0.861
| 3
| 2
| 22
| 54.43
|
O=S1(=O)CCC2CC3OC3C(C2)O1
|
O=S1(=O)CCC2CC3OC3C(C2)O1
| true
|
CC1(C)CCC2CC3CC3C(C2)C1
|
O=S1(=O)CCC2CC3OC3C(C2)O1
| 204.247
| 44.6618
| 0.2825
| 4
| 0
| 25
| 55.9
|
CC(N)S(=O)(=O)NCC1CCC=C1
|
CC(N)S(=O)(=O)NCC1C=CCC1
| false
|
CC(C)C(C)(C)CCC1CCCC1
|
C1=CCCC1
| 204.295
| 52.4359
| 0.1767
| 3
| 2
| 29
| 72.19
|
NN1C(=O)C(=CC=C)C2=C1C=NS2
|
C=CC=C1C(=O)N(N)c2cnsc21
| false
|
CCCC1C(C)C(C)C2CCCC12
|
C=C1C(=O)Nc2cnsc21
| 193.231
| 51.9614
| 0.9328
| 4
| 1
| 20
| 59.22
|
CC(C)C12CC1C=C(C=O)S2(=O)=O
|
CC(C)C12CC1C=C(C=O)S2(=O)=O
| true
|
CCC1CC2CC2(C(C)C)C1(C)C
|
O=S1(=O)C=CC2CC21
| 200.259
| 48.7428
| 0.9123
| 3
| 0
| 25
| 51.21
|
CC12C3CC1(O)CC1=C2SC3=C1O
|
CC12c3sc4c(O)c3CC1(O)CC42
| false
|
CC1C2CC3(C)CC4C1CC2C43C
|
c1c2sc3c1CC1CC2C31
| 194.255
| 49.3476
| 1.4995
| 3
| 2
| 23
| 40.46
|
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