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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=CN=NC=C(Cl)C1=N
|
N=c1c(Cl)cnncc1Cl
| false
|
CC1CCCCC(C)C1C
|
N=c1ccnncc1
| 176.006
| 37.9067
| 1.26287
| 3
| 1
| 13
| 49.63
|
COC1=CNC2=C1N=NS2
|
COc1c[nH]c2snnc12
| false
|
CCC1CCC2CCCC12
|
c1cc2nnsc2[nH]1
| 155.182
| 38.3177
| 1.028
| 4
| 1
| 15
| 50.8
|
CN1CCN(C=NO)C1=S
|
CN1CCN(C=NO)C1=S
| true
|
CCCC1CCC(C)C1C
|
S=C1NCCN1
| 159.214
| 42.2125
| -0.0638
| 3
| 1
| 19
| 39.07
|
OCC1NNC2=NSC=C12
|
OCC1NNc2nscc21
| false
|
CCC1CCC2CCCC12
|
c1snc2c1CNN2
| 157.198
| 38.6992
| 0.1066
| 5
| 3
| 17
| 57.18
|
NC=C1C=CCNS1(=O)=O
|
NC=C1C=CCNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
C=C1C=CCNS1(=O)=O
| 160.198
| 38.3329
| -0.7243
| 3
| 2
| 18
| 72.19
|
C#CCON=C1NC=CS1
|
C#CCON=c1[nH]ccs1
| false
|
CCCCCC1CCCC1
|
N=c1[nH]ccs1
| 154.194
| 39.0177
| 0.5417
| 3
| 1
| 16
| 37.38
|
CCS(=O)(=O)C1CC=NN1
|
CCS(=O)(=O)C1CC=NN1
| true
|
CCC(C)(C)C1CCCC1
|
C1=NNCC1
| 162.214
| 39.4935
| -0.2737
| 4
| 1
| 20
| 58.53
|
C=NOS(=O)(=O)C1CNC1
|
C=NOS(=O)(=O)C1CNC1
| true
|
CCCC(C)(C)C1CCC1
|
C1CNC1
| 164.186
| 36.2115
| -1.0798
| 5
| 1
| 18
| 67.76
|
CC1COC2=NSN=C2N1
|
CC1COc2nsnc2N1
| false
|
CC1CCC2CCCC2C1
|
C1COc2nsnc2N1
| 157.198
| 38.4887
| 0.7309
| 5
| 1
| 17
| 47.04
|
C=CC=CCC1=CSC=N1
|
C=CC=CCc1cscn1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 151.234
| 45.155
| 2.4278
| 2
| 0
| 19
| 12.89
|
CNC(=S)NC(=NC)C#C
|
C#CC(=NC)NC(=S)NC
| false
|
CCC(C)CC(CC)CC
| 155.226
| 46.9854
| -0.2582
| 2
| 2
| 19
| 36.42
|
|
NC(=N)C=CC1=CSN=C1
|
N=C(N)C=Cc1cnsc1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 153.21
| 43.0621
| 1.09227
| 3
| 2
| 17
| 62.76
|
CS(=O)(=O)N(C=N)C1CC1
|
CS(=O)(=O)N(C=N)C1CC1
| true
|
CCC(C1CC1)C(C)(C)C
|
C1CC1
| 162.214
| 38.4885
| 0.01747
| 3
| 1
| 20
| 61.23
|
CCS(=O)(=O)OC(=C)CO
|
C=C(CO)OS(=O)(=O)CC
| false
|
CCC(C)CC(C)(C)CC
| 166.198
| 36.7716
| -0.1413
| 4
| 1
| 20
| 63.6
|
|
CC1=CC2=C(CC=C2C)S1
|
CC1=CCc2sc(C)cc21
| false
|
CC1CC2CCC(C)C2C1
|
C1=Cc2ccsc2C1
| 150.246
| 46.411
| 3.01592
| 1
| 0
| 20
| 0
|
CN(C(=C)CO)S(C)(=O)=O
|
C=C(CO)N(C)S(C)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 165.214
| 38.8326
| -0.6162
| 3
| 1
| 21
| 57.61
|
|
C=C1C=CC=CNS1(=O)=O
|
C=C1C=CC=CNS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
C=C1C=CC=CNS1(=O)=O
| 157.194
| 39.4755
| 0.503
| 2
| 1
| 17
| 46.17
|
CCC(=C)C1=C(O)SN=N1
|
C=C(CC)c1nnsc1O
| false
|
CCC(C)C1CCCC1C
|
c1csnn1
| 156.21
| 40.8988
| 1.6669
| 4
| 1
| 18
| 46.01
|
O=S1(=O)NC2(CC1C2)C#C
|
C#CC12CC(C1)S(=O)(=O)N2
| false
|
CCC12CC(C1)C(C)(C)C2
|
O=S1(=O)NC2CC1C2
| 157.194
| 36.6415
| -0.5462
| 2
| 1
| 17
| 46.17
|
CC(C)C#CS(=O)(=O)C#N
|
CC(C)C#CS(=O)(=O)C#N
| true
|
CCC(C)(C)CCC(C)C
| 157.194
| 37.1468
| 0.49918
| 3
| 0
| 17
| 57.93
|
|
CN1CCC2=C1SC=C2Cl
|
CN1CCc2c(Cl)csc21
| false
|
CC1CCC2C(C)CCC12
|
c1cc2c(s1)NCC2
| 173.668
| 46.303
| 2.3938
| 2
| 0
| 18
| 3.24
|
NC(=S)NNC1CC(=O)C1
|
NC(=S)NNC1CC(=O)C1
| true
|
CC(C)CCC1CC(C)C1
|
O=C1CCC1
| 159.214
| 41.0858
| -0.9443
| 3
| 3
| 19
| 67.15
|
ON=CC1=CSC(C=C)=N1
|
C=Cc1nc(C=NO)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 154.194
| 41.5855
| 1.5942
| 4
| 1
| 16
| 45.48
|
CC(C)=CC#CS(O)(=O)=O
|
CC(C)=CC#CS(=O)(=O)O
| false
|
CC(C)CCCC(C)(C)C
| 160.194
| 38.7556
| 0.8013
| 2
| 1
| 18
| 54.37
|
|
CC1C2C=CS(=O)(=O)CN12
|
CC1C2C=CS(=O)(=O)CN12
| true
|
CC1C2CCC(C)(C)CC12
|
O=S1(=O)C=CC2CN2C1
| 159.21
| 38.0158
| -0.0413
| 3
| 0
| 19
| 37.15
|
CN=C1N(NSC1=O)C=C
|
C=Cn1[nH]sc(=O)c1=NC
| false
|
CCC1CCC(C)C1CC
|
N=c1[nH][nH]sc1=O
| 157.198
| 40.8037
| -0.1311
| 4
| 1
| 17
| 50.15
|
COC(=NN)C1=CC=NS1
|
COC(=NN)c1ccns1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 157.198
| 39.8474
| 0.4098
| 5
| 1
| 17
| 60.5
|
CC1(C)CCS(=O)(=O)CO1
|
CC1(C)CCS(=O)(=O)CO1
| true
|
CC1(C)CCC(C)(C)CC1
|
O=S1(=O)CCCOC1
| 164.226
| 38.4348
| 0.5576
| 3
| 0
| 22
| 43.37
|
CON1CCN(C)S1(=O)=O
|
CON1CCN(C)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)NCCN1
| 166.202
| 35.2648
| -0.96
| 3
| 0
| 20
| 49.85
|
CN(C)C1CC1NC(N)=S
|
CN(C)C1CC1NC(N)=S
| true
|
CC(C)CC1CC1C(C)C
|
C1CC1
| 159.258
| 45.8011
| -0.4779
| 2
| 2
| 23
| 41.29
|
CC=C1C(C)NCS1(=O)=O
|
CC=C1C(C)NCS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
C=C1CNCS1(=O)=O
| 161.226
| 40.1415
| 0.2542
| 3
| 1
| 21
| 46.17
|
CC1=CCS(=O)(=O)C=CO1
|
CC1=CCS(=O)(=O)C=CO1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)C=COC=CC1
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
CCC(N)CC1=CSC=N1
|
CCC(N)Cc1cscn1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 156.254
| 44.0844
| 1.4229
| 3
| 1
| 22
| 38.91
|
NC(=N)C1=COC(N)=C1Cl
|
N=C(N)c1coc(N)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1ccoc1
| 159.576
| 39.1465
| 0.79927
| 3
| 3
| 16
| 89.03
|
CC(=C)C1=NN=C(S1)C#C
|
C#Cc1nnc(C(=C)C)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1nncs1
| 150.206
| 42.552
| 1.5525
| 3
| 0
| 16
| 25.78
|
CCC1=C(C)C(=CS1)C#N
|
CCc1scc(C#N)c1C
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 151.234
| 43.149
| 2.4906
| 2
| 0
| 19
| 23.79
|
CN=C1SNC(CC#C)=N1
|
C#CCc1nc(=NC)s[nH]1
| false
|
CCCC1CCC(CC)C1
|
N=c1nc[nH]s1
| 153.21
| 40.4887
| 0.1774
| 3
| 1
| 17
| 41.04
|
NC(=N)C(=O)C1=CSN=C1
|
N=C(N)C(=O)c1cnsc1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 155.182
| 38.3586
| 0.26177
| 4
| 2
| 15
| 79.83
|
O=C(CC1=CC=NS1)C#C
|
C#CC(=O)Cc1ccns1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 151.19
| 39.658
| 0.8879
| 3
| 0
| 15
| 29.96
|
ClC1=COC(=NN=C)N=C1
|
C=NN=c1ncc(Cl)co1
| false
|
CCCC1CCC(C)CC1
|
N=c1nccco1
| 157.56
| 36.625
| 0.8443
| 4
| 0
| 14
| 50.75
|
CC1=CC(O)=C(OC=C)S1
|
C=COc1sc(C)cc1O
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 156.206
| 41.5458
| 2.28442
| 3
| 1
| 18
| 29.46
|
CCC(=C)CC1=CSN=C1
|
C=C(CC)Cc1cnsc1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 153.25
| 45.249
| 2.6518
| 2
| 0
| 21
| 12.89
|
O=S1(=O)C=CCC1CC#C
|
C#CCC1CC=CS1(=O)=O
| false
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=CCC1
| 156.206
| 39.9148
| 0.7105
| 2
| 0
| 18
| 34.14
|
O=S1(=O)CCN1OC1CC1
|
O=S1(=O)CCN1OC1CC1
| true
|
CC1(C)CCC1CC1CC1
|
O=S1(=O)CCN1OC1CC1
| 163.198
| 34.5998
| -0.2742
| 3
| 0
| 19
| 46.61
|
CC1=CC=C2N1NSC2=O
|
Cc1ccc2c(=O)s[nH]n12
| false
|
CC1CCC2C(C)CCC12
|
O=c1s[nH]n2cccc12
| 154.194
| 40.6317
| 0.99752
| 3
| 1
| 16
| 37.27
|
OCS(=O)(=O)COCC=C
|
C=CCOCS(=O)(=O)CO
| false
|
CCCCCC(C)(C)CC
| 166.198
| 37.0216
| -0.4889
| 4
| 1
| 20
| 63.6
|
|
CCS(=O)(=O)CC1CN1C
|
CCS(=O)(=O)CC1CN1C
| true
|
CCC(C)(C)CC1CC1C
|
C1CN1
| 163.242
| 40.7458
| -0.2649
| 3
| 0
| 23
| 37.15
|
CC=CCC1=CSN=C1C
|
CC=CCc1csnc1C
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 153.25
| 45.369
| 2.57012
| 2
| 0
| 21
| 12.89
|
CCC(N)CCS(O)(=O)=O
|
CCC(N)CCS(=O)(=O)O
| false
|
CCC(C)CCC(C)(C)C
| 167.23
| 39.299
| 0.0016
| 3
| 2
| 23
| 80.39
|
|
ClC1=CC=CN(N=C)C1=O
|
C=Nn1cccc(Cl)c1=O
| false
|
CCC1CCCC(C)C1C
|
O=c1cccc[nH]1
| 156.572
| 40.659
| 0.9654
| 3
| 0
| 15
| 34.36
|
CC1(N)CNC1S(N)(=O)=O
|
CC1(N)CNC1S(N)(=O)=O
| true
|
CC(C)(C)C1CCC1(C)C
|
C1CNC1
| 165.218
| 37.4903
| -2.0784
| 4
| 3
| 21
| 98.21
|
OC1C2CNC(C2)S1(=O)=O
|
O=S1(=O)C2CC(CN2)C1O
| false
|
CC1C2CCC(C2)C1(C)C
|
O=S1(=O)CC2CNC1C2
| 163.198
| 34.8243
| -1.3312
| 4
| 2
| 19
| 66.4
|
CC1=C(N)C=C(S1)C1CO1
|
Cc1sc(C2CO2)cc1N
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(C2CO2)c1
| 155.222
| 42.1614
| 1.71002
| 3
| 1
| 19
| 38.55
|
C#CC1OC1C1=CSN=N1
|
C#CC1OC1c1csnn1
| false
|
CCC1CC1C1CCCC1
|
c1snnc1C1CO1
| 152.178
| 36.356
| 0.6112
| 4
| 0
| 14
| 38.31
|
CC1CC1CNNC(N)=S
|
CC1CC1CNNC(N)=S
| true
|
CC(C)CCCC1CC1C
|
C1CC1
| 159.258
| 45.1948
| -0.0198
| 2
| 3
| 23
| 50.08
|
CCNN=CC1=CC=NS1
|
CCNN=Cc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 155.226
| 43.3847
| 1.0865
| 4
| 1
| 19
| 37.28
|
NN1CC=CC(=C)S1(=O)=O
|
C=C1C=CCN(N)S1(=O)=O
| false
|
CC1CCCC(C)C1(C)C
|
C=C1C=CCNS1(=O)=O
| 160.198
| 38.0932
| -0.4246
| 3
| 1
| 18
| 63.4
|
CC(O)C1CS(=O)(=O)N1N
|
CC(O)C1CS(=O)(=O)N1N
| true
|
CC(C)C1CC(C)(C)C1C
|
O=S1(=O)CCN1
| 166.202
| 35.282
| -1.7451
| 4
| 2
| 20
| 83.63
|
CC1=CS(=O)(=O)C2CC1O2
|
CC1=CS(=O)(=O)C2CC1O2
| true
|
CC1CC(C)(C)C2CC1C2
|
O=S1(=O)C=CC2CC1O2
| 160.194
| 35.9548
| 0.4336
| 3
| 0
| 18
| 43.37
|
CNCS(=O)(=O)OC1CC1
|
CNCS(=O)(=O)OC1CC1
| true
|
CCCC(C)(C)CC1CC1
|
C1CC1
| 165.214
| 36.9535
| -0.3279
| 4
| 1
| 21
| 55.4
|
C1C2CC3=C(OC12)SC=C3
|
c1cc2c(s1)OC1CC1C2
| false
|
C1CC2CC3CC3CC2C1
|
c1cc2c(s1)OC1CC1C2
| 152.218
| 40.546
| 2.0715
| 2
| 0
| 18
| 9.23
|
CC1=C(Cl)C=C(S1)C1CO1
|
Cc1sc(C2CO2)cc1Cl
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(C2CO2)c1
| 174.652
| 42.759
| 2.78122
| 2
| 0
| 17
| 12.53
|
O=CC=NN1CCS1(=O)=O
|
O=CC=NN1CCS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCN1
| 162.17
| 35.0488
| -1.1835
| 4
| 0
| 16
| 66.81
|
CC1=CSC=C1OC=NN
|
Cc1cscc1OC=NN
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 156.21
| 42.3634
| 1.33732
| 4
| 1
| 18
| 47.61
|
OC1(CC=O)CS(=O)(=O)C1
|
O=CCC1(O)CS(=O)(=O)C1
| false
|
CCCC1(C)CC(C)(C)C1
|
O=S1(=O)CCC1
| 164.182
| 34.2846
| -1.2651
| 4
| 1
| 18
| 71.44
|
CNCC1=CC(N)=C(C)S1
|
CNCc1cc(N)c(C)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 156.254
| 46.2321
| 1.35812
| 3
| 2
| 22
| 38.05
|
COC1=CC(Cl)=C(CN)S1
|
COc1cc(Cl)c(CN)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 177.656
| 43.7724
| 1.8688
| 3
| 1
| 18
| 35.25
|
CC(=O)S(=O)(=O)C=C(N)N
|
CC(=O)S(=O)(=O)C=C(N)N
| true
|
CC(C)CC(C)(C)C(C)C
| 164.186
| 36.0586
| -1.336
| 5
| 2
| 18
| 103.25
|
|
CC(=C)OC1=NC=C(N)S1
|
C=C(C)Oc1ncc(N)s1
| false
|
CC(C)CC1CCC(C)C1
|
c1cscn1
| 156.21
| 41.9684
| 1.6377
| 4
| 1
| 18
| 48.14
|
NC(=S)N1NCC(=C)C1=C
|
C=C1CNN(C(N)=S)C1=C
| false
|
CC(C)C1CCC(C)C1C
|
C=C1CNNC1=C
| 155.226
| 44.9071
| 0.1201
| 2
| 2
| 19
| 41.29
|
OCCC1=CC(Cl)=CN=N1
|
OCCc1cc(Cl)cnn1
| false
|
CCCC1CCCC(C)C1
|
c1ccnnc1
| 158.588
| 37.8318
| 0.6648
| 3
| 1
| 17
| 46.01
|
CCC#CS(=O)(=O)C#CC
|
CC#CS(=O)(=O)C#CCC
| false
|
CCCCC(C)(C)CCC
| 156.206
| 40.4368
| 0.7529
| 2
| 0
| 18
| 34.14
|
|
C1CC1C=CC1=NSC=N1
|
C(=CC1CC1)c1ncsn1
| false
|
C1CCC(CCC2CC2)C1
|
C(=CC1CC1)c1ncsn1
| 152.222
| 41.667
| 1.9613
| 3
| 0
| 18
| 25.78
|
OCC(=C)C1=NC(=N)SN1
|
C=C(CO)c1nc(=N)s[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1nc[nH]s1
| 157.198
| 38.4392
| -0.04383
| 4
| 3
| 17
| 72.76
|
CC1CC(O)S(=O)(=O)C1=O
|
CC1CC(O)S(=O)(=O)C1=O
| true
|
CC1CC(C)C(C)(C)C1C
|
O=C1CCCS1(=O)=O
| 164.182
| 33.7146
| -0.714
| 4
| 1
| 18
| 71.44
|
O=CC1=NC=C2SC=CN12
|
O=Cc1ncc2sccn12
| false
|
CCC1CCC2CCCC12
|
c1cn2cncc2s1
| 152.178
| 38.4565
| 1.2083
| 4
| 0
| 14
| 34.37
|
ClC1=C2SC(C3CC23)=C1Cl
|
Clc1c2sc(c1Cl)C1CC21
| false
|
CC1C(C)C2CC1C1CC21
|
c1cc2sc1C1CC21
| 191.082
| 44.438
| 3.6394
| 1
| 0
| 14
| 0
|
C=CC1=NOS(=O)(=O)C1=C
|
C=CC1=NOS(=O)(=O)C1=C
| true
|
CCC1CCC(C)(C)C1C
|
C=C1C=NOS1(=O)=O
| 159.166
| 36.7768
| 0.4021
| 4
| 0
| 15
| 55.73
|
CCC1(C)CNS(=O)(=O)C1
|
CCC1(C)CNS(=O)(=O)C1
| true
|
CCC1(C)CCC(C)(C)C1
|
O=S1(=O)CCCN1
| 163.242
| 40.1875
| 0.3357
| 2
| 1
| 23
| 46.17
|
N=C1SN(CCC#C)C=N1
|
C#CCCn1cnc(=N)s1
| false
|
CCCCC1CCC(C)C1
|
N=c1nc[nH]s1
| 153.21
| 39.4087
| 0.44737
| 4
| 1
| 17
| 41.67
|
CC=CS(=O)(=O)CC(C)C
|
CC=CS(=O)(=O)CC(C)C
| true
|
CCCC(C)(C)CC(C)C
| 162.254
| 43.4388
| 1.5908
| 2
| 0
| 24
| 34.14
|
|
CC(=C)N=C(N)S(O)(=O)=O
|
C=C(C)N=C(N)S(=O)(=O)O
| false
|
CC(C)CC(C)C(C)(C)C
| 164.186
| 37.985
| -0.2775
| 3
| 2
| 18
| 92.75
|
|
CN1CC(C2CO2)S1(=O)=O
|
CN1CC(C2CO2)S1(=O)=O
| true
|
CC1CC(C2CC2)C1(C)C
|
O=S1(=O)NCC1C1CO1
| 163.198
| 35.0778
| -0.971
| 3
| 0
| 19
| 49.91
|
CN(C=N)S(=O)(=O)CCO
|
CN(C=N)S(=O)(=O)CCO
| true
|
CCCC(C)(C)C(C)CC
| 166.202
| 37.4193
| -1.15263
| 4
| 2
| 20
| 81.46
|
|
CCC1=C(C=C)C(O)=CS1
|
C=Cc1c(O)csc1CC
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 154.234
| 45.4528
| 2.6591
| 2
| 1
| 20
| 20.23
|
CN=C1CNC(=S)N1C=C
|
C=CN1C(=S)NCC1=NC
| false
|
CCC1CCC(C)C1CC
|
N=C1CNC(=S)N1
| 155.226
| 45.9957
| 0.3483
| 2
| 1
| 19
| 27.63
|
C=CC1OS(=O)(=O)OC=C1
|
C=CC1C=COS(=O)(=O)O1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)OC=CCO1
| 162.166
| 34.2148
| 0.3463
| 4
| 0
| 16
| 52.6
|
CC1=CCCONC(=S)N1
|
CC1=CCCONC(=S)N1
| true
|
CC1CCCCCC(C)C1
|
S=C1NC=CCCON1
| 158.226
| 43.1954
| 0.6896
| 2
| 2
| 20
| 33.29
|
NCCC1=C(O)SC=C1O
|
NCCc1c(O)csc1O
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 159.21
| 40.407
| 0.6605
| 4
| 3
| 19
| 66.48
|
NN1C=CC2=C1OC=C2Cl
|
Nn1ccc2c(Cl)coc21
| false
|
CC1CCC2C(C)CCC12
|
c1cc2ccoc2[nH]1
| 156.572
| 39.3644
| 1.6015
| 3
| 1
| 15
| 44.09
|
O1C=NN=C1C1=CSN=C1
|
c1nnc(-c2cnsc2)o1
| false
|
C1CCC(C2CCCC2)C1
|
c1nnc(-c2cnsc2)o1
| 153.166
| 35.406
| 1.1931
| 5
| 0
| 13
| 51.81
|
C=NOS(=O)(=O)CN1CC1
|
C=NOS(=O)(=O)CN1CC1
| true
|
CCCC(C)(C)CC1CC1
|
C1CN1
| 164.186
| 35.9938
| -0.7785
| 5
| 0
| 18
| 58.74
|
O=C1C2CN2C2=NSC=C12
|
O=C1c2csnc2N2CC12
| false
|
CC1C2CCCC2C2CC12
|
O=C1c2csnc2N2CC12
| 152.178
| 37.5785
| 0.528
| 4
| 0
| 14
| 32.97
|
OC1=CC(C#C)=C(Cl)C=N1
|
C#Cc1cc(O)ncc1Cl
| false
|
CCC1CC(C)CCC1C
|
c1ccncc1
| 153.568
| 38.8468
| 1.4219
| 2
| 1
| 14
| 33.12
|
CCC(C(C)=C)S(O)(=O)=O
|
C=C(C)C(CC)S(=O)(=O)O
| false
|
CCC(C(C)C)C(C)(C)C
| 164.226
| 40.4416
| 1.2289
| 2
| 1
| 22
| 54.37
|
|
CS(=O)(=O)ON1C=CC=C1
|
CS(=O)(=O)On1cccc1
| false
|
CC(C)(C)CC1CCCC1
|
c1cc[nH]c1
| 161.182
| 35.8558
| -0.1237
| 4
| 0
| 17
| 48.3
|
CC1=CSC(CC(N)=N)=C1
|
Cc1csc(CC(=N)N)c1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 154.238
| 44.6741
| 1.53499
| 2
| 2
| 20
| 49.87
|
OC1=CC2=C(C1)C(Cl)=CO2
|
OC1=Cc2occ(Cl)c2C1
| false
|
CC1CC2CCC(C)C2C1
|
C1=Cc2occc2C1
| 156.568
| 38.0278
| 2.388
| 2
| 1
| 15
| 33.37
|
CC1=C(Cl)C(CC#N)=CN1
|
Cc1[nH]cc(CC#N)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 154.6
| 39.8567
| 2.0426
| 1
| 1
| 17
| 39.58
|
CC#CC(=O)C1=NC=CS1
|
CC#CC(=O)c1nccs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 151.19
| 39.8945
| 1.3491
| 3
| 0
| 15
| 29.96
|
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