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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNCC1C(NC(N)=S)C1C#N
|
CCNCC1C(C#N)C1NC(N)=S
| false
|
CCCCC1C(CC)C1CC(C)C
|
C1CC1
| 198.295
| 54.8458
| -0.43272
| 3
| 3
| 27
| 73.87
|
COC1=C2N=C3C=NSN3N2C=C1
|
COc1ccn2c1nc1cnsn12
| false
|
CCC1CCC2C3CCCC3CC12
|
c1cc2nc3cnsn3n2c1
| 194.219
| 48.371
| 1.0521
| 6
| 0
| 19
| 43.83
|
CC1=C(C=NS1)C(CCO)CC=C
|
C=CCC(CCO)c1cnsc1C
| false
|
CCCC(CCC)C1CCCC1C
|
c1cnsc1
| 197.303
| 56.1088
| 2.49362
| 3
| 1
| 28
| 33.12
|
NC1=C(N=C(CO)S1)C(O)C1CC1
|
Nc1sc(CO)nc1C(O)C1CC1
| false
|
CCC1CC(C)C(C(C)C2CC2)C1
|
c1nc(CC2CC2)cs1
| 200.263
| 50.133
| 0.661
| 5
| 3
| 25
| 79.37
|
C1CC2=C(SC=C2)N=C2SN=NN12
|
c1cc2c(s1)N=C1SN=NN1CC2
| false
|
C1CC2CCC3CCCC3CC2C1
|
c1cc2c(s1)N=C1SN=NN1CC2
| 210.287
| 54.271
| 2.6227
| 6
| 0
| 19
| 40.32
|
CN=C1NC2=C(CC3NCC3N2)S1
|
CN=c1[nH]c2c(s1)CC1NCC1N2
| false
|
CCC1CC2CC3CCC3CC2C1
|
N=c1[nH]c2c(s1)CC1NCC1N2
| 196.279
| 53.0621
| -0.0849
| 4
| 3
| 25
| 52.21
|
CC#CC(C(=O)CO)C1=CSN=C1
|
CC#CC(C(=O)CO)c1cnsc1
| false
|
CCCC(C(C)CC)C1CCCC1
|
c1cnsc1
| 195.243
| 50.3978
| 0.8114
| 4
| 1
| 22
| 50.19
|
NC1=CSC2=NCC(O)CC(=O)N12
|
NC1=CSC2=NCC(O)CC(=O)N12
| true
|
CC1CCC2CCC(C)C2C(C)C1
|
O=C1CCCN=C2SC=CN12
| 199.235
| 49.6332
| -0.56
| 5
| 2
| 22
| 78.92
|
CC(=O)CNC1CC1NNC(N)=S
|
CC(=O)CNC1CC1NNC(N)=S
| true
|
CC(C)CCC1CC1CCC(C)C
|
C1CC1
| 202.283
| 53.9335
| -1.3563
| 4
| 4
| 27
| 79.18
|
CNS(=O)(=O)C1=C(N)N(C=N)C=C1
|
CNS(=O)(=O)c1ccn(C=N)c1N
| false
|
CCC1CCC(C(C)(C)CC)C1C
|
c1cc[nH]c1
| 202.239
| 49.2716
| -0.56643
| 5
| 3
| 23
| 100.97
|
CC=CNC(=O)C1=C(C)SC(=O)N1
|
CC=CNC(=O)c1[nH]c(=O)sc1C
| false
|
CCCCC(C)C1CC(C)CC1C
|
O=c1[nH]ccs1
| 198.247
| 51.9569
| 1.00822
| 3
| 2
| 23
| 61.96
|
CC(C=C)C1=NC=CN1C(=S)NO
|
C=CC(C)c1nccn1C(=S)NO
| false
|
CCC(C)C1CCCC1C(C)CC
|
c1c[nH]cn1
| 197.263
| 53.7572
| 1.2844
| 4
| 2
| 24
| 50.08
|
CC12CC=CN(N)C1=NOS2(=O)=O
|
CC12CC=CN(N)C1=NOS2(=O)=O
| true
|
CC1CCCC2(C)C1CCC2(C)C
|
O=S1(=O)ON=C2NC=CCC21
| 203.223
| 45.6282
| -0.4883
| 6
| 1
| 22
| 84.99
|
CCCC(=O)C1(C)NC(=S)NC1C
|
CCCC(=O)C1(C)NC(=S)NC1C
| true
|
CCCC(C)C1(C)CC(C)CC1C
|
S=C1NCCN1
| 200.307
| 56.6514
| 0.9805
| 2
| 2
| 29
| 41.13
|
O=S1(=O)C=CC2CCCC1OC=C2
|
O=S1(=O)C=CC2C=COC1CCC2
| false
|
CC1(C)CCC2CCCC1CCC2
|
O=S1(=O)C=CC2C=COC1CCC2
| 200.259
| 49.4138
| 1.585
| 3
| 0
| 25
| 43.37
|
NCCNS(=O)(=O)C=C(N)OC=O
|
NCCNS(=O)(=O)C=C(N)OC=O
| true
|
CCCCC(C)(C)CC(C)CCC
| 209.227
| 45.3963
| -2.2049
| 6
| 3
| 24
| 124.51
|
|
CC1NS(=O)(=O)CC2=C(N)NN=C12
|
CC1NS(=O)(=O)Cc2c1n[nH]c2N
| false
|
CC1CC(C)(C)CC2C(C)CCC12
|
O=S1(=O)Cc2c[nH]nc2CN1
| 202.239
| 47.1746
| -0.5141
| 4
| 3
| 23
| 100.87
|
C=NNCCCC1=NN=C(S1)C=O
|
C=NNCCCc1nnc(C=O)s1
| false
|
CCCCCCC1CCC(CC)C1
|
c1nncs1
| 198.251
| 51.1692
| 0.4884
| 6
| 1
| 23
| 67.24
|
NC(=S)NCC1(OC=CC=C1)C=C
|
C=CC1(CNC(N)=S)C=CC=CO1
| false
|
CCC1(CCC(C)C)CCCCC1
|
C1=CCOC=C1
| 196.275
| 57.0811
| 0.8445
| 2
| 2
| 25
| 47.28
|
CC12NCC1C(O)S(=O)(=O)C21CC1
|
CC12NCC1C(O)S(=O)(=O)C21CC1
| true
|
CC1C2CCC2(C)C2(CC2)C1(C)C
|
O=S1(=O)CC2CNC2C12CC2
| 203.263
| 46.7893
| -0.7561
| 4
| 2
| 26
| 66.4
|
CC1N=C(NC=O)C2=C1NSC2=O
|
CC1N=C(NC=O)c2c1[nH]sc2=O
| false
|
CCCC1CC(C)C2CCC(C)C12
|
O=c1s[nH]c2c1C=NC2
| 197.219
| 49.0914
| 0.0036
| 4
| 2
| 20
| 74.32
|
CC1=NC2=C(CN)SN(C=O)C2=N1
|
Cc1nc2c(CN)sn(C=O)c-2n1
| false
|
CCC1CC(CC)C2CC(C)CC12
|
c1nc2cs[nH]c-2n1
| 196.235
| 49.2979
| 0.24982
| 6
| 1
| 21
| 73.8
|
CC1C2NC2C2CN2C=CS1(=O)=O
|
CC1C2NC2C2CN2C=CS1(=O)=O
| true
|
CC1C2CC2C2CC2CCC1(C)C
|
O=S1(=O)C=CN2CC2C2NC2C1
| 200.263
| 48.7275
| -0.7009
| 4
| 1
| 25
| 59.09
|
NN=C1C(=CC=NS1(=O)=O)C(O)=O
|
NN=C1C(C(=O)O)=CC=NS1(=O)=O
| false
|
CCC1C(C(C)C)CCCC1(C)C
|
N=C1C=CC=NS1(=O)=O
| 203.179
| 44.753
| -1.3162
| 5
| 2
| 18
| 122.18
|
NC1C(=C)C2=C(C=C(CO)S2)C1=C
|
C=C1c2cc(CO)sc2C(=C)C1N
| false
|
CCC1CC2C(C)C(C)C(C)C2C1
|
C=C1CC(=C)c2sccc21
| 193.271
| 56.2852
| 1.6077
| 3
| 2
| 24
| 46.25
|
CNC1=C(C)SC2=NC(=O)C=CN12
|
CNc1c(C)sc2nc(=O)ccn12
| false
|
CCC1C(C)CC2CC(C)CCC21
|
O=c1ccn2ccsc2n1
| 195.247
| 53.6227
| 1.10612
| 5
| 1
| 22
| 46.4
|
CC1C2CC2(CC=O)C(=C)S1(=O)=O
|
C=C1C2(CC=O)CC2C(C)S1(=O)=O
| false
|
CCCC12CC1C(C)C(C)(C)C2C
|
C=C1C2CC2CS1(=O)=O
| 200.259
| 48.7428
| 0.9123
| 3
| 0
| 25
| 51.21
|
CC(=O)C1(O)C=CS(=O)(=O)C2CC12
|
CC(=O)C1(O)C=CS(=O)(=O)C2CC21
| false
|
CC(C)C1(C)CCC(C)(C)C2CC21
|
O=S1(=O)C=CCC2CC21
| 202.231
| 45.5856
| -0.3629
| 4
| 1
| 23
| 71.44
|
CCC(CC=NN)C1=C(N)SC=C1
|
CCC(CC=NN)c1ccsc1N
| false
|
CCCCC(CC)C1CCCC1C
|
c1ccsc1
| 197.307
| 59.0598
| 2.1585
| 4
| 2
| 28
| 64.4
|
OC1C=CCC2=C(OC=C2Cl)C1=O
|
O=C1c2occ(Cl)c2CC=CC1O
| false
|
CC1CCCC2C(C)CCC2C1C
|
O=C1CC=CCc2ccoc21
| 198.605
| 46.8993
| 1.5889
| 3
| 1
| 20
| 50.44
|
CC1CNC(=S)N(C(=C)C=C)C1=O
|
C=CC(=C)N1C(=O)C(C)CNC1=S
| false
|
CCC(C)C1C(C)CCC(C)C1C
|
O=C1CCNC(=S)N1
| 196.275
| 55.9477
| 1.0389
| 2
| 1
| 25
| 32.34
|
CC(N)C(CCN)C1=CNC(=O)S1
|
CC(N)C(CCN)c1c[nH]c(=O)s1
| false
|
CCCC(C(C)C)C1CCC(C)C1
|
O=c1[nH]ccs1
| 201.295
| 55.0015
| 0.216
| 4
| 3
| 28
| 84.9
|
NCC1CC2ON=C3SNC=C3C12
|
NCC1CC2ON=C3SNC=C3C12
| true
|
CCC1CC2CCC3CCCC3C12
|
C1=C2C(=NOC3CCC23)SN1
| 197.263
| 51.7691
| 0.4288
| 5
| 2
| 24
| 59.64
|
NC1=NN=C(S1)N1CC1C(=O)C#C
|
C#CC(=O)C1CN1c1nnc(N)s1
| false
|
CCC(C)C1CC1C1CCC(C)C1
|
c1nnc(N2CC2)s1
| 194.219
| 49.2954
| -0.4888
| 6
| 1
| 19
| 71.88
|
CCC1NS(=O)(=O)C2CON=CC12
|
CCC1NS(=O)(=O)C2CON=CC12
| true
|
CCC1CC(C)(C)C2CCCCC12
|
O=S1(=O)NCC2C=NOCC21
| 204.251
| 47.8565
| -0.3012
| 4
| 1
| 25
| 67.76
|
CC12C(N)C1CCC1C2OS1(=O)=O
|
CC12C(N)C1CCC1C2OS1(=O)=O
| true
|
CC1C2CCC3C(CC3(C)C)C12C
|
O=S1(=O)OC2C3CC3CCC21
| 203.263
| 46.3872
| -0.1592
| 4
| 1
| 26
| 69.39
|
OC1C=NNCCC2=C1NSC2=O
|
O=c1s[nH]c2c1CCNN=CC2O
| false
|
CC1CCC2C(C)CCCCCC12
|
O=c1s[nH]c2c1CCNN=CC2
| 199.235
| 50.0982
| -0.3987
| 5
| 3
| 22
| 77.48
|
CN1NC(CS1(=O)=O)C(=C)CC#C
|
C#CCC(=C)C1CS(=O)(=O)N(C)N1
| false
|
CCCC(C)C1CC(C)C(C)(C)C1
|
O=S1(=O)CCNN1
| 200.263
| 51.0635
| -0.2857
| 3
| 1
| 25
| 49.41
|
CC1=CC2=C(SN=C2C=NO)N1O
|
Cc1cc2c(C=NO)nsc2n1O
| false
|
CCCC1CCC2C(C)C(C)CC12
|
c1cc2cnsc2[nH]1
| 197.219
| 48.912
| 1.45162
| 6
| 2
| 20
| 70.64
|
NC1CC(C1)C1ONC2=NSC=C12
|
NC1CC(C2ONc3nscc32)C1
| false
|
CC1CC(C2CCC3CCCC32)C1
|
c1snc2c1C(C1CCC1)ON2
| 197.263
| 50.2621
| 1.2786
| 5
| 2
| 24
| 60.17
|
NC(=S)N(CC1(CO)CC1O)C=C
|
C=CN(CC1(CO)CC1O)C(N)=S
| false
|
CCC(CC1(CC)CC1C)C(C)C
|
C1CC1
| 202.279
| 53.831
| -0.5812
| 3
| 3
| 27
| 69.72
|
C=NNS(=O)(=O)C=CCNC1CC1
|
C=NNS(=O)(=O)C=CCNC1CC1
| true
|
CCCC(C)(C)CCCCC1CC1
|
C1CC1
| 203.267
| 51.7692
| -0.2129
| 4
| 2
| 26
| 70.56
|
OC1CC(=O)NCCC2=CSN=C12
|
O=C1CC(O)c2nscc2CCN1
| false
|
CC1CCCC2CCCC2C(C)C1
|
O=C1CCc2nscc2CCN1
| 198.247
| 48.4045
| 0.2389
| 4
| 2
| 23
| 62.22
|
CS(=O)(=O)C1COC(=C)C1C(O)=O
|
C=C1OCC(S(C)(=O)=O)C1C(=O)O
| false
|
CC(C)C1C(C)CCC1C(C)(C)C
|
C=C1CCCO1
| 206.219
| 44.8496
| -0.3557
| 4
| 1
| 23
| 80.67
|
O=S1(=O)CN2CC2CC(ON1)C#C
|
C#CC1CC2CN2CS(=O)(=O)NO1
| false
|
CCC1CCC(C)(C)CC2CC2C1
|
O=S1(=O)CN2CC2CCON1
| 202.235
| 45.7395
| -1.1154
| 4
| 1
| 23
| 58.41
|
CC1(OCCOC1=O)C1=NSN=C1
|
CC1(c2cnsn2)OCCOC1=O
| false
|
CC1CCCCC1(C)C1CCCC1
|
O=C1OCCOC1c1cnsn1
| 200.219
| 44.172
| 0.3267
| 6
| 0
| 21
| 61.31
|
CC(C)C12C(C=CS1(=O)=O)N2C=N
|
CC(C)C12C(C=CS1(=O)=O)N2C=N
| true
|
CCC1C2CCC(C)(C)C12C(C)C
|
O=S1(=O)C=CC2NC21
| 200.263
| 50.0395
| 0.57207
| 3
| 1
| 25
| 61
|
CC1CC2CC3=C(SC(=O)S3)C2=C1
|
CC1C=C2c3sc(=O)sc3CC2C1
| false
|
CC1CC2CC3CC(C)CC3C2C1
|
O=c1sc2c(s1)C1=CCCC1C2
| 210.323
| 57.418
| 2.7653
| 3
| 0
| 23
| 17.07
|
CC12OC1COC(C(N)=N)S2(=O)=O
|
CC12OC1COC(C(=N)N)S2(=O)=O
| false
|
CC(C)C1CCC2CC2(C)C1(C)C
|
O=S1(=O)COCC2OC21
| 206.223
| 43.8519
| -1.19153
| 5
| 2
| 23
| 105.77
|
COC(CN)C(N)C1=CN=C(N)S1
|
COC(CN)C(N)c1cnc(N)s1
| false
|
CCC(CC)C(C)C1CCC(C)C1
|
c1cscn1
| 202.283
| 53.3062
| -0.3012
| 6
| 3
| 27
| 100.18
|
CN(C(N)=O)C1=CC=C2SC=CN12
|
CN(C(N)=O)c1ccc2sccn12
| false
|
CC(C)C(C)C1CCC2CCCC21
|
c1cc2sccn2c1
| 195.247
| 53.2604
| 1.5157
| 3
| 1
| 22
| 50.74
|
CCC1OC(=N)NC2=CSC(O)=C12
|
CCC1OC(=N)Nc2csc(O)c21
| false
|
CCC1CC(C)CC2CCC(C)C12
|
N=C1Nc2cscc2CO1
| 198.247
| 51.4502
| 2.28167
| 4
| 3
| 23
| 65.34
|
ON=CC1=C2NS(=O)(=O)CC2OC1
|
O=S1(=O)CC2OCC(C=NO)=C2N1
| false
|
CCCC1CCC2CC(C)(C)CC12
|
O=S1(=O)CC2OCC=C2N1
| 204.207
| 43.967
| -0.9677
| 5
| 2
| 21
| 87.99
|
NC1=CSC(=N1)C1=CNC(=N)OC1
|
N=C1NC=C(c2nc(N)cs2)CO1
| false
|
CC1CCC(C2CCC(C)C2)CC1
|
N=C1NC=C(c2nccs2)CO1
| 196.235
| 51.3178
| 0.62077
| 5
| 3
| 21
| 84.02
|
COC1OCCS(=O)(=O)C(OC)=C1
|
COC1=CC(OC)OCCS1(=O)=O
| false
|
CCC1CCCC(C)(C)C(CC)C1
|
O=S1(=O)C=CCOCC1
| 208.235
| 45.6278
| -0.1083
| 5
| 0
| 25
| 61.83
|
OC1(CC1)C(=C)OS(=O)(=O)CC=C
|
C=CCS(=O)(=O)OC(=C)C1(O)CC1
| false
|
CCCC(C)(C)CC(C)C1(C)CC1
|
C1CC1
| 204.247
| 48.3926
| 0.5574
| 4
| 1
| 25
| 63.6
|
CC1N=CN(CC#C)S(=O)(=O)C1=C
|
C#CCN1C=NC(C)C(=C)S1(=O)=O
| false
|
CCCC1CCC(C)C(C)C1(C)C
|
C=C1CN=CNS1(=O)=O
| 198.247
| 51.5528
| 0.1955
| 3
| 0
| 23
| 49.74
|
CC1=COC2=C(CO1)SC(CN)=N2
|
CC1=COc2nc(CN)sc2CO1
| false
|
CCC1CC2CCC(C)CCC2C1
|
C1=COc2ncsc2CO1
| 198.247
| 49.1794
| 1.3721
| 5
| 1
| 23
| 57.37
|
CCN(C(CN)=NC)S(=O)(=O)CO
|
CCN(C(CN)=NC)S(=O)(=O)CO
| true
|
CCC(CC)C(CC)C(C)(C)CC
| 209.271
| 50.799
| -1.4251
| 5
| 2
| 28
| 95.99
|
|
O=C1CC2NC(=S)NN=CC#CC12
|
O=C1CC2NC(=S)NN=CC#CC12
| true
|
CC1CCCCCC2C(C)CC2C1
|
O=C1CC2NC(=S)NN=CC#CC12
| 193.231
| 52.0394
| -0.5891
| 3
| 2
| 20
| 53.49
|
CS(=O)(=O)C12CC3(CCC1O3)CO2
|
CS(=O)(=O)C12CC3(CCC1O3)CO2
| true
|
CC(C)(C)C12CCC3(CCC1C3)C2
|
C1CC23COC(C2)C1O3
| 204.247
| 44.9818
| 0.079
| 4
| 0
| 25
| 52.6
|
CC(=O)NC1=CC(=N)N(CC#C)S1
|
C#CCn1sc(NC(C)=O)cc1=N
| false
|
CCCC1CC(CC(C)C)CC1C
|
N=c1ccs[nH]1
| 195.247
| 51.3004
| 0.62067
| 4
| 2
| 22
| 57.88
|
N=C1CCCC(=NN1)C1=CSC=N1
|
N=C1CCCC(c2cscn2)=NN1
| false
|
CC1CCCC(C2CCCC2)CC1
|
N=C1CCCC(c2cscn2)=NN1
| 194.263
| 53.3644
| 1.59797
| 4
| 2
| 23
| 61.13
|
CC(=O)C1=C(C)N2C(=N)NSC2=N1
|
CC(=O)c1nc2s[nH]c(=N)n2c1C
| false
|
CC(C)C1CC2CCC(C)C2C1C
|
N=c1[nH]sc2nccn12
| 196.235
| 48.0159
| 0.71439
| 5
| 2
| 21
| 74.01
|
CC1(O)CC2=NSC=C2N2CC1C2
|
CC1(O)Cc2nscc2N2CC1C2
| false
|
CC1(C)CC2CCCC2C2CC1C2
|
c1snc2c1N1CC(CC2)C1
| 196.275
| 52.1448
| 0.8864
| 4
| 1
| 25
| 36.36
|
CNN(CC1CO1)C(=S)NC=CC
|
CC=CNC(=S)N(CC1CO1)NC
| false
|
CCCCC(C)C(CC)CC1CC1
|
C1CO1
| 201.295
| 56.0534
| 0.2297
| 3
| 2
| 28
| 39.83
|
CN=CNC1=NNC2=CSC(C)=C12
|
CN=CNc1n[nH]c2csc(C)c12
| false
|
CCCCC1CCC2CCC(C)C12
|
c1n[nH]c2cscc12
| 194.263
| 56.7464
| 2.00282
| 3
| 2
| 23
| 53.07
|
CC1CC(=O)N(C=C1)C1=NSC=N1
|
CC1C=CN(c2ncsn2)C(=O)C1
| false
|
CC1CCC(C2CCCC2)C(C)C1
|
O=C1CCC=CN1c1ncsn1
| 195.247
| 50.316
| 1.4246
| 4
| 0
| 22
| 46.09
|
CC1(C(=O)CCC1=O)C1=CSN=N1
|
CC1(c2csnn2)C(=O)CCC1=O
| false
|
CC1CCC(C)C1(C)C1CCCC1
|
O=C1CCC(=O)C1c1csnn1
| 196.231
| 46.509
| 0.7278
| 5
| 0
| 21
| 59.92
|
CC1=C2N(NCC2(C)C#N)C(=N)S1
|
Cc1sc(=N)n2c1C(C)(C#N)CN2
| false
|
CCC1(C)CCC2C(C)CC(C)C21
|
N=c1scc2n1NCC2
| 194.263
| 50.0934
| 0.67587
| 5
| 2
| 23
| 64.6
|
CC1CS(=O)(=O)NC11CC1CC#C
|
C#CCC1CC12NS(=O)(=O)CC2C
| false
|
CCCC1CC12CC(C)(C)CC2C
|
O=S1(=O)CCC2(CC2)N1
| 199.275
| 50.3745
| 0.3375
| 2
| 1
| 26
| 46.17
|
CN1C(=O)C2(CON=C2)NS1(=O)=O
|
CN1C(=O)C2(C=NOC2)NS1(=O)=O
| false
|
CC1C(C)C2(CCCC2)CC1(C)C
|
O=C1NS(=O)(=O)NC12C=NOC2
| 205.195
| 42.0005
| -1.9524
| 5
| 1
| 20
| 88.07
|
CC(CC(=O)N1CC1)C1=NC=CS1
|
CC(CC(=O)N1CC1)c1nccs1
| false
|
CC(CC(C)C1CC1)C1CCCC1
|
O=C(CCc1nccs1)N1CC1
| 196.275
| 51.726
| 1.4789
| 3
| 0
| 25
| 32.97
|
CCC=CCC1=C(O)C(Cl)=CN1N
|
CCC=CCc1c(O)c(Cl)cn1N
| false
|
CCCCCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 200.669
| 54.3922
| 2.0696
| 3
| 2
| 26
| 51.18
|
CCC(C)C(=C)COC1=NSN=C1
|
C=C(COc1cnsn1)C(C)CC
| false
|
CCC(C)C(C)CCC1CCCC1
|
c1cnsn1
| 198.291
| 53.999
| 2.5192
| 4
| 0
| 27
| 35.01
|
CCC(O)C1=NN2NC(=N)SC2=C1
|
CCC(O)c1cc2sc(=N)[nH]n2n1
| false
|
CCC(C)C1CC2CC(C)CC2C1
|
N=c1[nH]n2nccc2s1
| 198.251
| 48.5252
| 0.64677
| 5
| 3
| 23
| 77.17
|
O=S(=O)(C1OC=CC=CO1)N1CC1
|
O=S(=O)(C1OC=CC=CO1)N1CC1
| true
|
CC(C)(C1CCCCCC1)C1CC1
|
O=S(=O)(C1OC=CC=CO1)N1CC1
| 203.219
| 44.7308
| -0.0104
| 4
| 0
| 22
| 55.61
|
CC(O)CC(C)N(N)S(=O)(=O)C=C
|
C=CS(=O)(=O)N(N)C(C)CC(C)O
| false
|
CCC(C)(C)C(C)C(C)CC(C)C
| 208.283
| 50.903
| -0.2052
| 4
| 2
| 29
| 83.63
|
|
CC1OS(=O)(=O)N2C=CN=C2C1C
|
CC1OS(=O)(=O)n2ccnc2C1C
| false
|
CC1CC(C)(C)C2CCCC2C1C
|
O=S1(=O)OCCc2nccn21
| 202.235
| 45.5068
| 0.4982
| 5
| 0
| 23
| 61.19
|
CCC12CCN(OC)C(=S)N1C2C
|
CCC12CCN(OC)C(=S)N1C2C
| true
|
CCC1CCC2(CC)C(C)C2C1C
|
S=C1NCCC2CN12
| 200.307
| 55.253
| 1.3913
| 2
| 0
| 29
| 15.48
|
C=C1CNNC(=S)NCC=C1C=O
|
C=C1CNNC(=S)NCC=C1C=O
| true
|
CCC1CCCC(C)CCCC1C
|
C=C1C=CCNC(=S)NNC1
| 197.263
| 55.0261
| -0.3498
| 3
| 3
| 24
| 53.16
|
CC1C2C3CCC2C3C2=NSC=C12
|
CC1c2csnc2C2C3CCC2C13
| false
|
CC1C2CCCC2C2C3CCC2C13
|
c1snc2c1CC1C3CCC1C23
| 191.299
| 52.974
| 2.9998
| 2
| 0
| 26
| 12.89
|
CNC1CC(=O)N(N=C)S(=O)(=O)C1
|
C=NN1C(=O)CC(NC)CS1(=O)=O
| false
|
CCC1CC(C)C(CC)C(C)(C)C1
|
O=C1CCCS(=O)(=O)N1
| 205.239
| 47.6465
| -1.2479
| 5
| 1
| 24
| 78.84
|
CC(=C)C=CN1C=C(N)C(Cl)=C1N
|
C=C(C)C=Cn1cc(N)c(Cl)c1N
| false
|
CC(C)CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 197.669
| 58.4108
| 2.3527
| 3
| 2
| 25
| 56.97
|
CC1(CNN=CS1(=O)=O)OCCO
|
CC1(OCCO)CNN=CS1(=O)=O
| false
|
CCCCC1(C)CCCCC1(C)C
|
O=S1(=O)C=NNCC1
| 208.239
| 46.8573
| -1.3272
| 6
| 2
| 25
| 87.99
|
CNC(=S)N1CC2CCNCC2=N1
|
CNC(=S)N1CC2CCNCC2=N1
| true
|
CCC(C)C1CC2CCCCC2C1
|
C1CC2CNN=C2CN1
| 198.295
| 56.7754
| -0.2282
| 3
| 2
| 27
| 39.66
|
CCN(C1=CC=NC1=O)S(C)(=O)=O
|
CCN(C1=CC=NC1=O)S(C)(=O)=O
| true
|
CCC(C1CCCC1C)C(C)(C)C
|
O=C1C=CC=N1
| 202.235
| 48.8058
| -0.2372
| 3
| 0
| 23
| 66.81
|
CCOC(C)COCC1=CC=NS1
|
CCOC(C)COCc1ccns1
| false
|
CCCC(C)CCCC1CCCC1
|
c1cnsc1
| 201.291
| 52.858
| 2.0847
| 4
| 0
| 28
| 31.35
|
CCNS(=O)(=O)N(C)C1=NCCN1
|
CCNS(=O)(=O)N(C)C1=NCCN1
| true
|
CCCC(C)(C)C(C)C1CCCC1
|
C1=NCCN1
| 206.271
| 50.6642
| -1.2683
| 4
| 2
| 27
| 73.8
|
COCCC1OCC1ONC(N)=S
|
COCCC1OCC1ONC(N)=S
| true
|
CCCCC1CCC1CCC(C)C
|
C1COC1
| 206.267
| 51.0271
| -0.4449
| 4
| 2
| 27
| 65.74
|
CC12CCC(CO)C1C1=CSN=C21
|
CC12CCC(CO)C1c1csnc12
| false
|
CCC1CCC2(C)C3CCCC3C12
|
c1snc2c1C1CCCC21
| 195.287
| 52.0168
| 1.9003
| 3
| 1
| 26
| 33.12
|
CN(C=N)C(=S)N(O)CCN1CC1
|
CN(C=N)C(=S)N(O)CCN1CC1
| true
|
CCC(C)C(C)C(C)CCC1CC1
|
C1CN1
| 202.283
| 54.0772
| -0.18303
| 4
| 2
| 27
| 53.57
|
CC1C2CN2N(C1C)C(=S)NC=O
|
CC1C2CN2N(C(=S)NC=O)C1C
| false
|
CCCC(C)C1C(C)C(C)C2CC21
|
C1CC2CN2N1
| 199.279
| 52.7567
| -0.0433
| 3
| 1
| 26
| 35.35
|
COCC1CC(=NN=C1)S(O)(=O)=O
|
COCC1C=NN=C(S(=O)(=O)O)C1
| false
|
CCCC1CCCC(C(C)(C)C)C1
|
C1=NN=CCC1
| 206.223
| 47.4586
| -0.0752
| 5
| 1
| 23
| 88.32
|
CC1NC(=S)N(C)C(=C(C)C)C1=O
|
CC(C)=C1C(=O)C(C)NC(=S)N1C
| false
|
CC(C)C1C(C)C(C)CC(C)C1C
|
C=C1NC(=S)NCC1=O
| 198.291
| 56.3397
| 1.0578
| 2
| 1
| 27
| 32.34
|
CC(C=O)=CC1=CN=C(S1)N1CC1
|
CC(C=O)=Cc1cnc(N2CC2)s1
| false
|
CCC(C)CC1CCC(C2CC2)C1
|
c1csc(N2CC2)n1
| 194.259
| 54.042
| 1.5653
| 4
| 0
| 23
| 32.97
|
CC1C(N)CC2=C(OC1=C)N=NS2
|
C=C1Oc2nnsc2CC(N)C1C
| false
|
CC1CC2CCCC2CC(C)C1C
|
C=C1CCCc2snnc2O1
| 197.263
| 50.5204
| 0.9501
| 5
| 1
| 24
| 61.03
|
CC(CS(O)(=O)=O)OCCNN=C
|
C=NNCCOC(C)CS(=O)(=O)O
| false
|
CCCCCCC(C)CC(C)(C)C
| 210.255
| 49.3813
| -0.5155
| 5
| 2
| 27
| 87.99
|
|
NC1=C2SC(=O)NC2=C2C=CCN12
|
Nc1c2sc(=O)[nH]c2c2n1CC=C2
| false
|
CC1CC2C(C)C3CCCC3C2C1
|
O=c1[nH]c2c3n(cc2s1)CC=C3
| 193.231
| 53.8821
| 1.0001
| 4
| 2
| 20
| 63.81
|
CCN(OC(C)C)S(=O)(=O)C(C)N
|
CCN(OC(C)C)S(=O)(=O)C(C)N
| true
|
CCC(CC(C)C)C(C)(C)C(C)C
| 210.299
| 51.1702
| 0.2828
| 4
| 1
| 31
| 72.63
|
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