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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(CN)C1=CN=CS1
|
CNC(CN)c1cncs1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 157.242
| 42.9691
| 0.3623
| 4
| 2
| 21
| 50.94
|
CC=CC1=CS(=O)(=O)CC1
|
CC=CC1=CS(=O)(=O)CC1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)C=CCC1
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
NCC1=COC(=O)C=C1Cl
|
NCc1coc(=O)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
O=c1cccco1
| 159.572
| 37.8794
| 0.7519
| 3
| 1
| 16
| 56.23
|
CCNN1CCCS1(=O)=O
|
CCNN1CCCS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCCN1
| 164.23
| 38.7865
| -0.4536
| 3
| 1
| 22
| 49.41
|
OC1CS(=O)(=O)OC11CC1
|
O=S1(=O)CC(O)C2(CC2)O1
| false
|
CC1CC(C)(C)CC12CC2
|
O=S1(=O)CCC2(CC2)O1
| 164.182
| 32.8436
| -0.7601
| 4
| 1
| 18
| 63.6
|
CC1=C(N)C2=C(S1)C=CN2
|
Cc1sc2cc[nH]c2c1N
| false
|
CC1CC2CCCC2C1C
|
c1cc2sccc2[nH]1
| 152.222
| 45.3251
| 2.12002
| 2
| 2
| 18
| 41.81
|
CC=C1OCC2=CSC=C12
|
CC=C1OCc2cscc21
| false
|
CCC1CCC2CCCC12
|
C=C1OCc2cscc21
| 152.218
| 42.759
| 2.6391
| 2
| 0
| 18
| 9.23
|
NCC1=C(OC=C)SN=N1
|
C=COc1snnc1CN
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 157.198
| 38.6254
| 0.5191
| 5
| 1
| 17
| 61.03
|
CCC1(CCO1)S(N)(=O)=O
|
CCC1(S(N)(=O)=O)CCO1
| false
|
CCC1(C(C)(C)C)CCC1
|
C1COC1
| 165.214
| 36.6982
| -0.1985
| 3
| 1
| 21
| 69.39
|
CS(=O)(=O)CNC1CNC1
|
CS(=O)(=O)CNC1CNC1
| true
|
CC(C)(C)CCC1CCC1
|
C1CNC1
| 164.23
| 39.5042
| -1.4501
| 4
| 2
| 22
| 58.2
|
CC1C(NS1(=O)=O)C(N)=N
|
CC1C(C(=N)N)NS1(=O)=O
| false
|
CC(C)C1CC(C)(C)C1C
|
O=S1(=O)CCN1
| 163.202
| 37.2196
| -1.38753
| 3
| 3
| 19
| 96.04
|
CCC1=CCS(=O)(=O)N1C
|
CCC1=CCS(=O)(=O)N1C
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CC=CN1
| 161.226
| 39.9238
| 0.5555
| 2
| 0
| 21
| 37.38
|
CCC1CN(C=O)S1(=O)=O
|
CCC1CN(C=O)S1(=O)=O
| true
|
CCC1CC(CC)C1(C)C
|
O=S1(=O)CCN1
| 163.198
| 35.7688
| -0.4332
| 3
| 0
| 19
| 54.45
|
NC1=CN2OC=NC2=C1Cl
|
Nc1cn2ocnc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2ncon2c1
| 157.56
| 36.8804
| 1.1629
| 4
| 1
| 14
| 56.46
|
CCC(=N)NC(=S)N(C)C
|
CCC(=N)NC(=S)N(C)C
| true
|
CCC(C)CC(C)C(C)C
| 159.258
| 47.4384
| 0.80977
| 2
| 2
| 23
| 39.12
|
|
CC(N)C(C)OS(C)(=O)=O
|
CC(N)C(C)OS(C)(=O)=O
| true
|
CC(C)C(C)CC(C)(C)C
| 167.23
| 39.0402
| -0.3017
| 4
| 1
| 23
| 69.39
|
|
C1NN=COC2=C1N=CS2
|
C1=NNCc2ncsc2O1
| false
|
C1CCC2CCCC2CC1
|
C1=NNCc2ncsc2O1
| 155.182
| 38.0737
| 0.5684
| 5
| 1
| 15
| 46.51
|
C1CC1NN=C1SC=CS1
|
c1csc(=NNC2CC2)s1
| false
|
C1CCC(CCC2CC2)C1
|
c1csc(=NNC2CC2)s1
| 172.278
| 43.9167
| 1.3773
| 4
| 1
| 18
| 24.39
|
NCCC(=C)NS(N)(=O)=O
|
C=C(CCN)NS(N)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 165.218
| 39.0543
| -1.358
| 3
| 3
| 21
| 98.21
|
|
COCCS(=O)(=O)CC=O
|
COCCS(=O)(=O)CC=O
| true
|
CCCCC(C)(C)CCC
| 166.198
| 36.5938
| -0.7535
| 4
| 0
| 20
| 60.44
|
|
CCN1C2C=CS(=O)(=O)C12
|
CCN1C2C=CS(=O)(=O)C21
| false
|
CCC1C2CCC(C)(C)C12
|
O=S1(=O)C=CC2NC21
| 159.21
| 38.0158
| -0.0413
| 3
| 0
| 19
| 37.15
|
COS(=O)(=O)C(N)CC=C
|
C=CCC(N)S(=O)(=O)OC
| false
|
CCCC(C)C(C)(C)CC
| 165.214
| 38.7182
| -0.1765
| 4
| 1
| 21
| 69.39
|
|
CC(C=C)C=CS(O)(=O)=O
|
C=CC(C)C=CS(=O)(=O)O
| false
|
CCC(C)CCC(C)(C)C
| 162.21
| 40.0496
| 1.21
| 2
| 1
| 20
| 54.37
|
|
CS(=O)(=O)C#CC=CC#C
|
C#CC=CC#CS(C)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 154.19
| 40.5928
| 0.1813
| 2
| 0
| 16
| 34.14
|
|
NC1=NSN=C1C=CCO
|
Nc1nsnc1C=CCO
| false
|
CCCCC1CCCC1C
|
c1cnsn1
| 157.198
| 40.4412
| 0.1258
| 5
| 2
| 17
| 72.03
|
O=C1C2CNS(=O)(=O)C1N2
|
O=C1C2CNS(=O)(=O)C1N2
| true
|
CC1C2CCC(C)(C)C1C2
|
O=C1C2CNS(=O)(=O)C1N2
| 162.17
| 32.6412
| -2.2136
| 4
| 2
| 16
| 75.27
|
CC=C1CC(=C)CS1(=O)=O
|
C=C1CC(=CC)S(=O)(=O)C1
| false
|
CCC1CC(C)CC1(C)C
|
C=C1CC(=C)S(=O)(=O)C1
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
CCN1C=CC(Cl)=C1C#N
|
CCn1ccc(Cl)c1C#N
| false
|
CCC1CCC(C)C1CC
|
c1cc[nH]c1
| 154.6
| 39.831
| 2.03308
| 2
| 0
| 17
| 28.72
|
C=COC1COS(=O)(=O)C1
|
C=COC1COS(=O)(=O)C1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CCCO1
| 164.182
| 34.8088
| -0.1249
| 4
| 0
| 18
| 52.6
|
C=CC1=C2C(=O)OC2=NS1
|
C=Cc1snc2c1C(=O)O2
| false
|
CCC1CCC2CC(C)C12
|
O=C1Oc2nscc21
| 153.162
| 37.1635
| 1.3187
| 4
| 0
| 13
| 39.19
|
O=CN1NCC2=C1N=CS2
|
O=CN1NCc2scnc21
| false
|
CCC1CCC2CCCC12
|
c1nc2c(s1)CNN2
| 155.182
| 37.4967
| 0.1241
| 4
| 1
| 15
| 45.23
|
NC1=CSC2=C1C=C(O)S2
|
Nc1csc2sc(O)cc12
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsc2s1
| 171.246
| 45.7792
| 2.2506
| 4
| 2
| 15
| 46.25
|
CC1=NC(OC=O)=C(C)S1
|
Cc1nc(OC=O)c(C)s1
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 157.194
| 38.28
| 1.29514
| 4
| 0
| 17
| 39.19
|
CNC(=S)NC(C=C)=CC
|
C=CC(=CC)NC(=S)NC
| false
|
CCC(C)CC(CC)CC
| 156.254
| 48.7474
| 1.1701
| 1
| 2
| 22
| 24.06
|
|
NN=C1NC2=C(OC=C2)S1
|
NN=c1[nH]c2ccoc2s1
| false
|
CCC1CC2CCCC2C1
|
N=c1[nH]c2ccoc2s1
| 155.182
| 38.1921
| 0.5968
| 4
| 2
| 15
| 67.31
|
CCC=CC1=NC(N)=CS1
|
CCC=Cc1nc(N)cs1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 154.238
| 45.8514
| 2.1485
| 3
| 1
| 20
| 38.91
|
O=S1(=O)NC2CCC2CO1
|
O=S1(=O)NC2CCC2CO1
| true
|
CC1(C)CCC2CCC2C1
|
O=S1(=O)NC2CCC2CO1
| 163.198
| 34.5195
| -0.3704
| 3
| 1
| 19
| 55.4
|
CNN1SC(CO)=CC1=N
|
CNn1sc(CO)cc1=N
| false
|
CCC1CC(C)C(CC)C1
|
N=c1ccs[nH]1
| 159.214
| 39.3712
| -0.30533
| 5
| 3
| 19
| 61.04
|
CC1N(C)NS(=O)(=O)C1=C
|
C=C1C(C)N(C)NS1(=O)=O
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1CNNS1(=O)=O
| 162.214
| 38.4205
| -0.3316
| 3
| 1
| 20
| 49.41
|
NC1=NC(CCC#N)=NS1
|
N#CCCc1nsc(N)n1
| false
|
CCCCC1CCC(C)C1
|
c1ncsn1
| 154.198
| 38.2554
| 0.57648
| 5
| 1
| 16
| 75.59
|
CN1CC2=CSN=C2C1=N
|
CN1Cc2csnc2C1=N
| false
|
CC1CC2CCCC2C1C
|
N=C1NCc2csnc21
| 153.21
| 40.4097
| 0.91387
| 3
| 1
| 17
| 39.98
|
CC=CN1SC(O)=CC1=O
|
CC=Cn1sc(O)cc1=O
| false
|
CCCC1CC(C)CC1C
|
O=c1ccs[nH]1
| 157.194
| 41.2478
| 1.106
| 4
| 1
| 17
| 42.23
|
OC1=C(CC2CO2)SN=C1
|
Oc1cnsc1CC1CO1
| false
|
CC1CCCC1CC1CC1
|
c1cc(CC2CO2)sn1
| 157.194
| 37.2228
| 0.79
| 4
| 1
| 17
| 45.65
|
CCC1=NC(=CS1)C1CO1
|
CCc1nc(C2CO2)cs1
| false
|
CCC1CCC(C2CC2)C1
|
c1nc(C2CO2)cs1
| 155.222
| 40.185
| 1.7768
| 3
| 0
| 19
| 25.42
|
CC#CCS(=O)(=O)C=NO
|
CC#CCS(=O)(=O)C=NO
| true
|
CCCCC(C)(C)CCC
| 161.182
| 37.5153
| -0.158
| 4
| 1
| 17
| 66.73
|
|
COC1=C(N=NS1)N1CC1
|
COc1snnc1N1CC1
| false
|
CCC1CCCC1C1CC1
|
c1snnc1N1CC1
| 157.198
| 38.674
| 0.3667
| 5
| 0
| 17
| 38.02
|
CON1C2CC2CNC1=S
|
CON1C(=S)NCC2CC21
| false
|
CCC1C(C)CCC2CC21
|
S=C1NCC2CC2N1
| 158.226
| 41.3437
| 0.1264
| 2
| 1
| 20
| 24.5
|
COCC1C=NNS1(=O)=O
|
COCC1C=NNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CC=NN1
| 164.186
| 36.2115
| -1.0798
| 4
| 1
| 18
| 67.76
|
NCC1=NC(O)=C(S1)C#C
|
C#Cc1sc(CN)nc1O
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 154.194
| 39.6052
| 0.2887
| 4
| 2
| 16
| 59.14
|
CC1CCNS(=O)(=O)NC1
|
CC1CCNS(=O)(=O)NC1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)NCCCCN1
| 164.23
| 38.7062
| -0.5498
| 2
| 2
| 22
| 58.2
|
CC1=CC(=N)N(CCO)S1
|
Cc1cc(=N)n(CCO)s1
| false
|
CCCC1CC(C)CC1C
|
N=c1ccs[nH]1
| 158.226
| 39.9865
| 0.32979
| 4
| 2
| 20
| 49.01
|
NC(=S)N(O)CC#CC=C
|
C=CC#CCN(O)C(N)=S
| false
|
CCCCCC(C)C(C)C
| 156.21
| 43.2509
| 0.1106
| 2
| 2
| 18
| 49.49
|
|
CCCCON(C)C(N)=S
|
CCCCON(C)C(N)=S
| true
|
CCCCCC(C)C(C)C
| 162.258
| 45.4084
| 0.8935
| 2
| 1
| 24
| 38.49
|
|
CCCNC1=CC=C(O)S1
|
CCCNc1ccc(O)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 157.238
| 44.7645
| 2.2756
| 3
| 2
| 21
| 32.26
|
CC#CC1=C(C)SC=C1O
|
CC#Cc1c(O)csc1C
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 152.218
| 43.2728
| 2.13352
| 2
| 1
| 18
| 20.23
|
NC(=S)N1CC2C(O)C2N1
|
NC(=S)N1CC2C(O)C2N1
| true
|
CC(C)C1CC2C(C)C2C1
|
C1NNC2CC12
| 159.214
| 39.9119
| -1.5905
| 3
| 3
| 19
| 61.52
|
CC1(N)C=CC2=NSC=C12
|
CC1(N)C=Cc2nscc21
| false
|
CC1(C)CCC2CCCC21
|
C1=Cc2nscc2C1
| 152.222
| 42.6874
| 1.3438
| 3
| 1
| 18
| 38.91
|
CN(C)CC(=O)NC(N)=S
|
CN(C)CC(=O)NC(N)=S
| true
|
CC(C)CC(C)CC(C)C
| 161.23
| 43.4821
| -1.0922
| 3
| 2
| 21
| 58.36
|
|
CNCC1=CC=NC=C1Cl
|
CNCc1ccncc1Cl
| false
|
CCCC1CCCCC1C
|
c1ccncc1
| 156.616
| 42.0107
| 1.4544
| 2
| 1
| 19
| 24.92
|
CC(C)C1=CC(=NS1)C#N
|
CC(C)c1cc(C#N)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 152.222
| 40.918
| 2.13818
| 3
| 0
| 18
| 36.68
|
CCN=CN(N)S(C)(=O)=O
|
CCN=CN(N)S(C)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 165.218
| 39.9032
| -0.8301
| 4
| 1
| 21
| 75.76
|
|
CCNS(=O)(=O)ON=CC
|
CC=NOS(=O)(=O)NCC
| false
|
CCCCC(C)(C)CCC
| 166.202
| 37.8475
| -0.137
| 4
| 1
| 20
| 67.76
|
|
CNC=C(C)S(=O)(=O)NN
|
CNC=C(C)S(=O)(=O)NN
| true
|
CCCC(C)C(C)(C)CC
| 165.218
| 39.0596
| -1.1398
| 4
| 3
| 21
| 84.22
|
|
OC(C1CC1)C1=NSN=C1
|
OC(c1cnsn1)C1CC1
| false
|
CC(C1CCCC1)C1CC1
|
c1nsnc1CC1CC1
| 156.21
| 37.5928
| 0.9815
| 4
| 1
| 18
| 46.01
|
CN1SN=C(CC=O)C1=N
|
Cn1snc(CC=O)c1=N
| false
|
CCCC1CCC(C)C1C
|
N=c1cns[nH]1
| 157.198
| 36.7077
| -0.29753
| 5
| 1
| 17
| 58.74
|
CC1=NN(O)C2=C1SC=C2
|
Cc1nn(O)c2ccsc12
| false
|
CC1CC(C)C2CCCC12
|
c1cc2[nH]ncc2s1
| 154.194
| 39.5315
| 1.64352
| 4
| 1
| 16
| 38.05
|
N=CN1NCC2=C1SC=C2
|
N=CN1NCc2ccsc21
| false
|
CCC1CCC2CCCC12
|
c1cc2c(s1)NNC2
| 153.21
| 42.4214
| 1.17977
| 3
| 2
| 17
| 39.12
|
COC1=C(O)C=NC=C1Cl
|
COc1c(O)cncc1Cl
| false
|
CCC1C(C)CCCC1C
|
c1ccncc1
| 159.572
| 37.4638
| 1.4492
| 3
| 1
| 16
| 42.35
|
CC(=C)ON1SC=CC1=O
|
C=C(C)On1sccc1=O
| false
|
CC(C)CC1CCCC1C
|
O=c1ccs[nH]1
| 157.194
| 39.973
| 0.872
| 4
| 0
| 17
| 31.23
|
CC1=C(NC(=N)S1)C1CN1
|
Cc1sc(=N)[nH]c1C1CN1
| false
|
CC1CC(C)C(C2CC2)C1
|
N=c1[nH]c(C2CN2)cs1
| 155.226
| 40.0051
| 0.50839
| 3
| 3
| 19
| 61.58
|
CC1=C2OC=COC2=CS1
|
Cc1scc2c1OC=CO2
| false
|
CC1CCC2CCCCC12
|
C1=COc2cscc2O1
| 154.19
| 39.452
| 2.29892
| 3
| 0
| 16
| 18.46
|
NS(=O)(=O)N(O)C(=C)C#C
|
C#CC(=C)N(O)S(N)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 162.17
| 34.7057
| -0.972
| 3
| 2
| 16
| 83.63
|
|
CC=NN(C)CS(N)(=O)=O
|
CC=NN(C)CS(N)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 165.218
| 39.9032
| -0.8301
| 4
| 1
| 21
| 75.76
|
|
CN1N=CC(=O)C(Cl)=C1C
|
Cc1c(Cl)c(=O)cnn1C
| false
|
CC1CCC(C)C(C)C1C
|
O=c1cc[nH]nc1
| 158.588
| 39.225
| 0.74212
| 3
| 0
| 17
| 34.89
|
NC=C(CCO)S(N)(=O)=O
|
NC=C(CCO)S(N)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 166.202
| 37.0804
| -1.5426
| 4
| 3
| 20
| 106.41
|
|
NC1CC1N=C1NC=CS1
|
NC1CC1N=c1[nH]ccs1
| false
|
CC1CC1CC1CCCC1
|
c1csc(=NC2CC2)[nH]1
| 155.226
| 40.6131
| 0.0765
| 3
| 2
| 19
| 54.17
|
CCCCOS(=O)(=O)CC
|
CCCCOS(=O)(=O)CC
| true
|
CCCCCC(C)(C)CC
| 166.242
| 40.3208
| 1.1528
| 3
| 0
| 24
| 43.37
|
|
OC1C2(CC2)C=CS1(=O)=O
|
O=S1(=O)C=CC2(CC2)C1O
| false
|
CC1C(C)(C)CCC12CC2
|
O=S1(=O)C=CC2(CC2)C1
| 160.194
| 35.7336
| 0.0271
| 3
| 1
| 18
| 54.37
|
CCNC(C#N)S(C)(=O)=O
|
CCNC(C#N)S(C)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 162.214
| 37.9215
| -0.50982
| 4
| 1
| 20
| 69.96
|
|
CC1CN1C1=NNSC1=O
|
CC1CN1c1n[nH]sc1=O
| false
|
CC1CCCC1C1CC1C
|
O=c1s[nH]nc1N1CC1
| 157.198
| 39.5427
| 0.0399
| 4
| 1
| 17
| 48.76
|
CCC1=C(CC#N)N=CS1
|
CCc1scnc1CC#N
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 152.222
| 40.809
| 1.77158
| 3
| 0
| 18
| 36.68
|
CC1=CC2=NSC=C2C1=O
|
CC1=Cc2nscc2C1=O
| false
|
CC1CC2CCCC2C1C
|
O=C1C=Cc2nscc21
| 151.19
| 40.0955
| 1.7427
| 3
| 0
| 15
| 29.96
|
CNC(=S)N1OCCN=C1
|
CNC(=S)N1C=NCCO1
| false
|
CCC(C)C1CCCCC1
|
C1=NCCON1
| 159.214
| 42.8077
| -0.2338
| 3
| 1
| 19
| 36.86
|
O=S1(=O)CC2=CCC=C2N1
|
O=S1(=O)CC2=CCC=C2N1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)CC2=CCC=C2N1
| 157.194
| 37.7055
| 0.1334
| 2
| 1
| 17
| 46.17
|
OCC(C=O)C1=CSC=C1
|
O=CC(CO)c1ccsc1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 156.206
| 40.2098
| 1.0229
| 3
| 1
| 18
| 37.3
|
CC(C)(C=O)C1=CSC=N1
|
CC(C)(C=O)c1cscn1
| false
|
CCC(C)(C)C1CCCC1
|
c1cscn1
| 155.222
| 41.204
| 1.6196
| 3
| 0
| 19
| 29.96
|
NC1=C(Cl)C=C(CC#N)O1
|
N#CCc1cc(Cl)c(N)o1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccoc1
| 156.572
| 37.4474
| 1.58128
| 3
| 1
| 15
| 62.95
|
CC1C(CO)NNS1(=O)=O
|
CC1C(CO)NNS1(=O)=O
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CCNN1
| 166.202
| 35.527
| -1.8266
| 4
| 3
| 20
| 78.43
|
CC1=C2N(O)C=NC2=CS1
|
Cc1scc2ncn(O)c12
| false
|
CC1CCC2CCC(C)C12
|
c1nc2cscc2[nH]1
| 154.194
| 39.5315
| 1.64352
| 4
| 1
| 16
| 38.05
|
CC1CS(=O)(=O)C2CNC12
|
CC1CS(=O)(=O)C2CNC12
| true
|
CC1CC(C)(C)C2CCC12
|
O=S1(=O)CCC2NCC21
| 161.226
| 38.5295
| -0.6087
| 3
| 1
| 21
| 46.17
|
CNC1=COC(S1)=NN=C
|
C=NN=c1occ(NC)s1
| false
|
CCCC1CCC(CC)C1
|
N=c1occs1
| 157.198
| 41.2437
| 0.8991
| 5
| 1
| 17
| 49.89
|
NC(=N)N1C=CC(Cl)=C1O
|
N=C(N)n1ccc(Cl)c1O
| false
|
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 159.576
| 38.4189
| 0.58867
| 3
| 3
| 16
| 75.03
|
C1OC1C=CC1=NSN=N1
|
C(=CC1CO1)c1nnsn1
| false
|
C1CCC(CCC2CC2)C1
|
C(=CC1CO1)c1nnsn1
| 155.182
| 36.478
| 0.3451
| 5
| 0
| 15
| 51.2
|
CN1C(C=CNC1=S)C#C
|
C#CC1C=CNC(=S)N1C
| false
|
CCC1CCCC(C)C1C
|
S=C1NC=CCN1
| 152.222
| 45.2577
| 0.3218
| 1
| 1
| 18
| 15.27
|
CN=CNN1SC=CC1=O
|
CN=CNn1sccc1=O
| false
|
CCCCC1CCCC1C
|
O=c1ccs[nH]1
| 157.198
| 42.3557
| 0.1114
| 4
| 1
| 17
| 46.39
|
CC(NCC=O)S(C)(=O)=O
|
CC(NCC=O)S(C)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 165.214
| 38.3725
| -0.8345
| 4
| 1
| 21
| 63.24
|
|
CNC1=C2OC=NC2=CS1
|
CNc1scc2ncoc12
| false
|
CCC1CCC2CCCC12
|
c1nc2cscc2o1
| 154.194
| 41.4327
| 1.931
| 4
| 1
| 16
| 38.06
|
CC=CC1=C(C)SC(=O)N1
|
CC=Cc1[nH]c(=O)sc1C
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 155.222
| 44.3847
| 1.77792
| 2
| 1
| 19
| 32.86
|
CC1=CN=C(S1)C=CC=C
|
C=CC=Cc1ncc(C)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 151.234
| 46.082
| 2.65072
| 2
| 0
| 19
| 12.89
|
CCCON1C=C(Cl)C=N1
|
CCCOn1cc(Cl)cn1
| false
|
CCCCC1CCC(C)C1
|
c1cn[nH]c1
| 160.604
| 38.975
| 1.3751
| 3
| 0
| 19
| 27.05
|
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