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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
COC(=C)C1=NC(C)=CS1
|
C=C(OC)c1nc(C)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 155.222
| 42.894
| 2.06862
| 3
| 0
| 19
| 22.12
|
CCC1CC1NC(=S)NC
|
CCC1CC1NC(=S)NC
| true
|
CCC(C)CC1CC1CC
|
C1CC1
| 158.27
| 46.9794
| 0.8788
| 1
| 2
| 24
| 24.06
|
CC=C(C)C1=CC=C(C)S1
|
CC=C(C)c1ccc(C)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 152.262
| 48.381
| 3.47972
| 1
| 0
| 22
| 0
|
CN=C1SC=CN1N1CC1
|
CN=c1sccn1N1CC1
| false
|
CCC1CCCC1C1CC1
|
N=c1sccn1N1CC1
| 155.226
| 41.747
| 0.0317
| 4
| 0
| 19
| 20.3
|
CN=C1SN=CN1OC=C
|
C=COn1cnsc1=NC
| false
|
CCCC1CCCC1CC
|
N=c1[nH]cns1
| 157.198
| 38.368
| 0.0472
| 5
| 0
| 17
| 39.41
|
CC1=CNOC2=C1C=CS2
|
CC1=CNOc2sccc21
| false
|
CC1CCCC2CCCC12
|
C1=Cc2ccsc2ON1
| 153.206
| 41.7337
| 2.0059
| 3
| 1
| 17
| 21.26
|
O=S1(=O)ON=CNC11CC1
|
O=S1(=O)ON=CNC12CC2
| false
|
CC1(C)CCCCC12CC2
|
O=S1(=O)ON=CNC12CC2
| 162.17
| 33.5975
| -0.6306
| 5
| 1
| 16
| 67.76
|
O=CS(=O)(=O)C1=NNC=C1
|
O=CS(=O)(=O)c1cc[nH]n1
| false
|
CCC(C)(C)C1CCCC1
|
c1cn[nH]c1
| 160.154
| 32.524
| -0.6264
| 4
| 1
| 14
| 79.89
|
CC1=CN2C(=O)NN=C2S1
|
Cc1cn2c(=O)[nH]nc2s1
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]nc2sccn12
| 155.182
| 38.4267
| 0.39252
| 4
| 1
| 15
| 50.16
|
CC(C=NN=C)S(N)(=O)=O
|
C=NN=CC(C)S(N)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 163.202
| 40.6102
| -0.6502
| 4
| 1
| 19
| 84.88
|
|
CNN(C1CC1)S(C)(=O)=O
|
CNN(C1CC1)S(C)(=O)=O
| true
|
CCC(C1CC1)C(C)(C)C
|
C1CC1
| 164.23
| 38.7645
| -0.4552
| 3
| 1
| 22
| 49.41
|
CCNCCC1=NC=CS1
|
CCNCCc1nccs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 156.254
| 44.3617
| 1.2951
| 3
| 1
| 22
| 24.92
|
C=CCCN1SC(=O)C=C1
|
C=CCCn1ccc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 155.222
| 43.393
| 1.4859
| 3
| 0
| 19
| 22
|
CCN1C(C)=CC(Cl)=C1C
|
CCn1c(C)cc(Cl)c1C
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 157.644
| 44.59
| 2.77824
| 1
| 0
| 22
| 4.93
|
ON=CNCC1=CSN=C1
|
ON=CNCc1cnsc1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 157.198
| 39.2322
| 0.6502
| 4
| 2
| 17
| 57.51
|
OC1COCCS(=O)(=O)C1
|
O=S1(=O)CCOCC(O)C1
| false
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)CCCOCC1
| 166.198
| 35.4796
| -1.2077
| 4
| 1
| 20
| 63.6
|
NC1C2NC3=C(SC=N3)C12
|
NC1C2Nc3ncsc3C12
| false
|
CC1C2CC3CCCC3C12
|
c1nc2c(s1)C1CC1N2
| 153.21
| 40.2411
| 0.3617
| 4
| 2
| 17
| 50.94
|
CC1OC2=CSC=C2C1C
|
CC1Oc2cscc2C1C
| false
|
CC1CC2CCCC2C1C
|
c1scc2c1CCO2
| 154.234
| 42.824
| 2.6325
| 2
| 0
| 20
| 9.23
|
CC=NN1SC=C(N)C1=O
|
CC=Nn1scc(N)c1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1ccs[nH]1
| 157.198
| 42.5554
| 0.3458
| 5
| 1
| 17
| 60.38
|
C=CC1=CN2C=CSC2=N1
|
C=Cc1cn2ccsc2n1
| false
|
CCC1CC2CCCC2C1
|
c1cn2ccsc2n1
| 150.206
| 43.16
| 2.0388
| 3
| 0
| 16
| 17.3
|
S=C1NCC2(CO2)CNN1
|
S=C1NCC2(CNN1)CO2
| false
|
CC1CCCC2(CC1)CC2
|
S=C1NCC2(CNN1)CO2
| 159.214
| 40.4221
| -1.2623
| 3
| 3
| 19
| 48.62
|
OCC1=CCNNS1(=O)=O
|
O=S1(=O)NNCC=C1CO
| false
|
CCC1CCCCC1(C)C
|
O=S1(=O)C=CCNN1
| 164.186
| 35.227
| -1.6998
| 4
| 3
| 18
| 78.43
|
CCC1=CSC(CC=O)=N1
|
CCc1csc(CC=O)n1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 155.222
| 41.26
| 1.4469
| 3
| 0
| 19
| 29.96
|
ONC(=S)N1CC(C1)C#C
|
C#CC1CN(C(=S)NO)C1
| false
|
CCC1CC(C(C)CC)C1
|
C1CNC1
| 156.21
| 41.4162
| -0.1849
| 2
| 2
| 18
| 35.5
|
O=S1(=O)OC2C3NC3CC12
|
O=S1(=O)OC2C3NC3CC21
| false
|
CC1(C)CC2C3CC3CC21
|
O=S1(=O)OC2C3NC3CC21
| 161.182
| 32.9095
| -1.1723
| 4
| 1
| 17
| 65.31
|
C=C1NC(=S)NN=CC=C1
|
C=C1C=CC=NNC(=S)N1
| false
|
CC1CCCCCC(C)C1
|
C=C1C=CC=NNC(=S)N1
| 153.21
| 45.6414
| 0.5198
| 2
| 2
| 17
| 36.42
|
CN1C=CC=CN(N)C1=S
|
CN1C=CC=CN(N)C1=S
| true
|
CC1CCCCC(C)C1C
|
S=C1NC=CC=CN1
| 155.226
| 44.6674
| 0.4198
| 2
| 1
| 19
| 32.5
|
CC1C2CN2S(=O)(=O)C1=C
|
C=C1C(C)C2CN2S1(=O)=O
| false
|
CC1C2CC2C(C)(C)C1C
|
C=C1CC2CN2S1(=O)=O
| 159.21
| 37.7178
| 0.1638
| 2
| 0
| 19
| 37.15
|
OC1=CC2=C(SC=C2)C=N1
|
Oc1cc2ccsc2cn1
| false
|
CC1CCC2CCCC2C1
|
c1cc2ccsc2cn1
| 151.19
| 41.2848
| 2.0019
| 3
| 1
| 15
| 33.12
|
CC12CC1C=CN2C(N)=S
|
CC12CC1C=CN2C(N)=S
| true
|
CC(C)C1CCC2CC21C
|
C1=CC2CC2N1
| 154.238
| 44.2764
| 0.8379
| 1
| 1
| 20
| 29.26
|
CC1CC2=C(N1)OC(=O)S2
|
CC1Cc2sc(=O)oc2N1
| false
|
CC1CC2CC(C)CC2C1
|
O=c1oc2c(s1)CCN2
| 157.194
| 39.6437
| 1.0578
| 4
| 1
| 17
| 42.24
|
CC1=NN(N2CC2)C(=O)S1
|
Cc1nn(N2CC2)c(=O)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
O=c1scnn1N1CC1
| 157.198
| 39.062
| -0.43518
| 5
| 0
| 17
| 37.9
|
CNC1=CN=C(S1)C(C)=O
|
CNc1cnc(C(C)=O)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 156.21
| 41.6652
| 1.3874
| 4
| 1
| 18
| 41.99
|
O=S1(=O)CCC2=NNCC12
|
O=S1(=O)CCC2=NNCC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCC2=NNCC21
| 160.198
| 37.6295
| -0.8673
| 4
| 1
| 18
| 58.53
|
CC1N2C(=S)NC(=O)C12C
|
CC1N2C(=S)NC(=O)C12C
| true
|
CC1CC(C)C2(C)C(C)C12
|
O=C1NC(=S)N2CC12
| 156.21
| 40.4467
| -0.1361
| 2
| 1
| 18
| 32.11
|
C1CC2=NSN=C2C2NC12
|
C1CC2NC2c2nsnc21
| false
|
C1CC2CCC3CC3C2C1
|
C1CC2NC2c2nsnc21
| 153.21
| 37.8947
| 0.4972
| 4
| 1
| 17
| 47.72
|
C=C(CC=O)C1=CSC=N1
|
C=C(CC=O)c1cscn1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 153.206
| 41.829
| 1.7453
| 3
| 0
| 17
| 29.96
|
CS(=O)(=O)C1CN=C(N)C1
|
CS(=O)(=O)C1CN=C(N)C1
| true
|
CC1CCC(C(C)(C)C)C1
|
C1=NCCC1
| 162.214
| 39.7382
| -0.8395
| 4
| 1
| 20
| 72.52
|
CC=C(NC(N)=S)C1CC1
|
CC=C(NC(N)=S)C1CC1
| true
|
CCC(CC(C)C)C1CC1
|
C1CC1
| 156.254
| 46.4021
| 1.1334
| 1
| 2
| 22
| 38.05
|
CC1=C(N)C(CC=O)=NS1
|
Cc1snc(CC=O)c1N
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 156.21
| 41.0314
| 0.77512
| 4
| 1
| 18
| 55.98
|
CN(CC=C)CS(N)(=O)=O
|
C=CCN(C)CS(N)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 164.23
| 40.8012
| -0.6498
| 3
| 1
| 22
| 63.4
|
|
CC1C=COC2=NSN=C12
|
CC1C=COc2nsnc21
| false
|
CC1CCCC2CCCC12
|
C1=COc2nsnc2C1
| 154.194
| 38.092
| 1.5477
| 4
| 0
| 16
| 35.01
|
CC=C1CCS(=O)(=O)CO1
|
CC=C1CCS(=O)(=O)CO1
| true
|
CCC1CCC(C)(C)CC1
|
C=C1CCS(=O)(=O)CO1
| 162.21
| 38.1128
| 0.6828
| 3
| 0
| 20
| 43.37
|
OCC1OCC(=C)S1(=O)=O
|
C=C1COC(CO)S1(=O)=O
| false
|
CCC1CCC(C)C1(C)C
|
C=C1COCS1(=O)=O
| 164.182
| 34.8856
| -0.7365
| 4
| 1
| 18
| 63.6
|
NC(=S)N1C2CCC(=C)C12
|
C=C1CCC2C1N2C(N)=S
| false
|
CC(C)C1C2CCC(C)C21
|
C=C1CCC2NC12
| 154.238
| 44.5744
| 0.6328
| 1
| 1
| 20
| 29.03
|
CN1N=CC(=C)CNC1=S
|
C=C1C=NN(C)C(=S)NC1
| false
|
CC1CCC(C)C(C)CC1
|
C=C1C=NNC(=S)NC1
| 155.226
| 45.9957
| 0.3483
| 2
| 1
| 19
| 27.63
|
C1NC=NCC2=CSN=C12
|
C1=NCc2csnc2CN1
| false
|
C1CCC2CCCC2CC1
|
C1=NCc2csnc2CN1
| 153.21
| 41.1497
| 0.7746
| 4
| 1
| 17
| 37.28
|
O=CN1CC1C1=CSN=C1
|
O=CN1CC1c1cnsc1
| false
|
CCC1CC1C1CCCC1
|
c1nscc1C1CN1
| 154.194
| 37.625
| 0.6562
| 3
| 0
| 16
| 32.97
|
C1CC(C=C1)C1=NN=NS1
|
C1=CC(c2nnns2)CC1
| false
|
C1CCC(C2CCCC2)C1
|
C1=CC(c2nnns2)CC1
| 153.21
| 38.819
| 1.3667
| 4
| 0
| 17
| 38.67
|
CC12CC(O1)C1=CSN=C21
|
CC12CC(O1)c1csnc12
| false
|
CC12CC(C1)C1CCCC12
|
c1snc2c1C1CC2O1
| 153.206
| 37.909
| 1.8333
| 3
| 0
| 17
| 22.12
|
C=CCCNC1=NSN=C1
|
C=CCCNc1cnsn1
| false
|
CCCCCC1CCCC1
|
c1cnsn1
| 155.226
| 43.2127
| 1.5261
| 4
| 1
| 19
| 37.81
|
OCC12CC1NC(=S)NC2
|
OCC12CNC(=S)NC1C2
| false
|
CCC12CCC(C)CC1C2
|
S=C1NCC2CC2N1
| 158.226
| 41.6602
| -0.7849
| 2
| 3
| 20
| 44.29
|
CC1OC2CC1(C)S2(=O)=O
|
CC1OC2CC1(C)S2(=O)=O
| true
|
CC1CC2CC1(C)C2(C)C
|
O=S1(=O)C2COC1C2
| 162.21
| 36.2768
| 0.3084
| 3
| 0
| 20
| 43.37
|
CN=CN(N)S(=O)(=O)C=C
|
C=CS(=O)(=O)N(N)C=NC
| false
|
CCCC(C)C(C)(C)CC
| 163.202
| 39.5592
| -0.7065
| 4
| 1
| 19
| 75.76
|
|
CC#CCC1=CNC(=O)S1
|
CC#CCc1c[nH]c(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 153.206
| 42.0937
| 1.0022
| 2
| 1
| 17
| 32.86
|
C=CC1CNC(=S)NC1=O
|
C=CC1CNC(=S)NC1=O
| true
|
CCC1CCC(C)CC1C
|
O=C1CCNC(=S)N1
| 156.21
| 42.4304
| -0.2071
| 2
| 2
| 18
| 41.13
|
CC1=C(C=CS1)C(O)C=C
|
C=CC(O)c1ccsc1C
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 154.234
| 44.2128
| 2.27592
| 2
| 1
| 20
| 20.23
|
CC1CC(O1)S(=O)(=O)C#C
|
C#CS(=O)(=O)C1CC(C)O1
| false
|
CCC(C)(C)C1CC(C)C1
|
C1COC1
| 160.194
| 36.7048
| 0.1268
| 3
| 0
| 18
| 43.37
|
CN(CC(C)=O)S(C)(=O)=O
|
CC(=O)CN(C)S(C)(=O)=O
| false
|
CC(C)CC(C)C(C)(C)C
| 165.214
| 38.1548
| -0.5332
| 3
| 0
| 21
| 54.45
|
|
CNC1=NS(=O)(=O)C(=C)N1
|
C=C1NC(NC)=NS1(=O)=O
| false
|
CCC1CC(C)C(C)(C)C1
|
C=C1NC=NS1(=O)=O
| 161.186
| 37.6902
| -1.034
| 4
| 2
| 17
| 70.56
|
OC1CNC(C#C)S1(=O)=O
|
C#CC1NCC(O)S1(=O)=O
| false
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CCNC1
| 161.182
| 35.5503
| -1.7179
| 4
| 2
| 17
| 66.4
|
CC1=CC(Cl)=C(NC=O)S1
|
Cc1cc(Cl)c(NC=O)s1
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 175.64
| 43.7527
| 2.27822
| 2
| 1
| 16
| 29.1
|
O=CC(=O)NC1=CSC=C1
|
O=CC(=O)Nc1ccsc1
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 155.178
| 39.0127
| 0.8855
| 3
| 1
| 15
| 46.17
|
NC1CC2=CSN=C2C1=C
|
C=C1c2nscc2CC1N
| false
|
CC1CC2CCCC2C1C
|
C=C1CCc2csnc21
| 152.222
| 42.8274
| 1.0397
| 3
| 1
| 18
| 38.91
|
CC1CC1CS(=O)(=O)C#C
|
C#CS(=O)(=O)CC1CC1C
| false
|
CCC(C)(C)CC1CC1C
|
C1CC1
| 158.222
| 39.8908
| 0.6479
| 2
| 0
| 20
| 34.14
|
NCCNC1=CC(Cl)=CS1
|
NCCNc1cc(Cl)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 176.672
| 46.8731
| 1.7721
| 3
| 2
| 19
| 38.05
|
C=C1NS(=O)(=O)N=CC=C1
|
C=C1C=CC=NS(=O)(=O)N1
| false
|
CC1CCCCC(C)(C)C1
|
C=C1C=CC=NS(=O)(=O)N1
| 158.182
| 38.8275
| -0.0249
| 2
| 1
| 16
| 58.53
|
O=S(=O)(COCC#C)C#N
|
C#CCOCS(=O)(=O)C#N
| false
|
CCCCCC(C)(C)CC
| 159.166
| 34.1848
| -0.51042
| 4
| 0
| 15
| 67.16
|
|
CC1=CSC=C1COC=C
|
C=COCc1cscc1C
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 154.234
| 44.042
| 2.71662
| 2
| 0
| 20
| 9.23
|
CC(O)C1=CS(=O)(=O)N=C1
|
CC(O)C1=CS(=O)(=O)N=C1
| true
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)C=CC=N1
| 161.182
| 37.1756
| -0.3347
| 3
| 1
| 17
| 66.73
|
C=CN1SC=C(C#N)C1=N
|
C=Cn1scc(C#N)c1=N
| false
|
CCC1CCC(CC)C1C
|
N=c1ccs[nH]1
| 151.194
| 39.2657
| 1.00125
| 4
| 1
| 15
| 52.57
|
CN(N=CC#C)S(C)(=O)=O
|
C#CC=NN(C)S(C)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 160.198
| 39.9318
| -0.5032
| 3
| 0
| 18
| 49.74
|
|
CCC1=NN(C)S(=O)(=O)C1
|
CCC1=NN(C)S(=O)(=O)C1
| true
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CC=NN1
| 162.214
| 39.2758
| 0.0276
| 3
| 0
| 20
| 49.74
|
NC(=S)NC1(CNC1)C=O
|
NC(=S)NC1(C=O)CNC1
| false
|
CCC1(CC(C)C)CCC1
|
C1CNC1
| 159.214
| 41.5858
| -1.6395
| 3
| 3
| 19
| 67.15
|
CC12NCS(=O)(=O)C1C2O
|
CC12NCS(=O)(=O)C1C2O
| true
|
CC1C2C(C)(C)CCC12C
|
O=S1(=O)CNC2CC21
| 163.198
| 35.1223
| -1.5363
| 4
| 2
| 19
| 66.4
|
CC(O)C(C)C1=NN=NS1
|
CC(O)C(C)c1nnns1
| false
|
CC(C)C(C)C1CCCC1
|
c1nnns1
| 159.214
| 37.7998
| 0.4174
| 5
| 1
| 19
| 58.9
|
ON=C1SNC(=C1)N1CC1
|
ON=c1cc(N2CC2)[nH]s1
| false
|
CCC1CCC(C2CC2)C1
|
N=c1cc(N2CC2)[nH]s1
| 157.198
| 38.2322
| 0.1861
| 4
| 2
| 17
| 51.39
|
CN1C(CN)C2=NSC=C12
|
CN1c2csnc2C1CN
| false
|
CCC1C(C)C2CCCC12
|
c1snc2c1NC2
| 155.226
| 42.3124
| 0.5927
| 4
| 1
| 19
| 42.15
|
O1C=CC(=C1)C1=CSC=N1
|
c1cc(-c2cscn2)co1
| false
|
C1CCC(C2CCCC2)C1
|
c1cc(-c2cscn2)co1
| 151.19
| 39.816
| 2.4031
| 3
| 0
| 15
| 26.03
|
OCC1=COCS(=O)(=O)C1
|
O=S1(=O)COC=C(CO)C1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CC=COC1
| 164.182
| 34.9076
| -0.7349
| 4
| 1
| 18
| 63.6
|
CC1=C2C(NC2=NS1)C#N
|
Cc1snc2c1C(C#N)N2
| false
|
CCC1CC2CCC(C)C12
|
c1snc2c1CN2
| 151.194
| 38.8277
| 1.4417
| 4
| 1
| 15
| 48.71
|
C=C1CC(=C)NS(=O)(=O)N1
|
C=C1CC(=C)NS(=O)(=O)N1
| true
|
CC1CC(C)CC(C)(C)C1
|
C=C1CC(=C)NS(=O)(=O)N1
| 160.198
| 38.0882
| -0.1585
| 2
| 2
| 18
| 58.2
|
NN=C1C(O)=CNC=C1Cl
|
NN=c1c(O)c[nH]cc1Cl
| false
|
CCC1C(C)CCCC1C
|
N=c1cc[nH]cc1
| 159.576
| 37.2179
| 0.1481
| 3
| 3
| 16
| 74.4
|
CC1=C2C(NC2(C)C)=NS1
|
Cc1snc2c1C(C)(C)N2
| false
|
CC1CCC2CC(C)(C)C12
|
c1snc2c1CN2
| 154.238
| 43.4997
| 2.11212
| 3
| 1
| 20
| 24.92
|
COS(=O)(=O)C(C)C1CN1
|
COS(=O)(=O)C(C)C1CN1
| true
|
CCC(C)(C)C(C)C1CC1
|
C1CN1
| 165.214
| 37.1815
| -0.6771
| 4
| 1
| 21
| 65.31
|
CCNCC1CS(=O)(=O)N1
|
CCNCC1CS(=O)(=O)N1
| true
|
CCCCC1CC(C)(C)C1
|
O=S1(=O)CCN1
| 164.23
| 39.2542
| -1.1025
| 3
| 2
| 22
| 58.2
|
C=CN1SC(=O)C=C1C#N
|
C=Cn1sc(=O)cc1C#N
| false
|
CCC1CC(C)CC1CC
|
O=c1cc[nH]s1
| 152.178
| 39.681
| 0.88198
| 4
| 0
| 14
| 45.79
|
CC=CC1=C(C=NS1)C#C
|
C#Cc1cnsc1C=CC
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 149.218
| 44.757
| 2.1575
| 2
| 0
| 17
| 12.89
|
NC1CC(=C)C2=C1SN=C2
|
C=C1CC(N)c2sncc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1CCc2sncc21
| 152.222
| 42.6934
| 1.5598
| 3
| 1
| 18
| 38.91
|
C=C1CC=CCOS1(=O)=O
|
C=C1CC=CCOS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
C=C1CC=CCOS1(=O)=O
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
C=CN1SC(C=C1)=NN=C
|
C=Cn1ccc(=NN=C)s1
| false
|
CCCC1CCC(CC)C1
|
N=c1cc[nH]s1
| 153.21
| 43.808
| 1.1664
| 4
| 0
| 17
| 29.65
|
CN1C=C(Cl)C(N)=C1C=C
|
C=Cc1c(N)c(Cl)cn1C
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 156.616
| 44.9264
| 1.9037
| 2
| 1
| 19
| 30.95
|
CON(C=N)C1=CC=NS1
|
CON(C=N)c1ccns1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 157.198
| 40.3857
| 1.11797
| 4
| 1
| 17
| 49.21
|
NC1=C(Cl)C2=C(S1)C=NN2
|
Nc1sc2cn[nH]c2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2[nH]ncc2s1
| 173.628
| 43.3931
| 1.86
| 3
| 2
| 14
| 54.7
|
N#CCCCC1=CSN=C1
|
N#CCCCc1cnsc1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 152.222
| 40.665
| 1.98938
| 3
| 0
| 18
| 36.68
|
CCNC(=S)NCC(C)=O
|
CCNC(=S)NCC(C)=O
| true
|
CCCC(C)CCC(C)C
| 160.242
| 44.9584
| 0.0594
| 2
| 2
| 22
| 41.13
|
|
NS(=O)(=O)C(C=C)=CC#N
|
C=CC(=CC#N)S(N)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 158.182
| 37.0002
| -0.13162
| 3
| 1
| 16
| 83.95
|
|
CN1C(O)=CC(Cl)=C1C#N
|
Cn1c(O)cc(Cl)c1C#N
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 156.572
| 36.8028
| 1.25578
| 3
| 1
| 15
| 48.95
|
CCC(CO)NS(C)(=O)=O
|
CCC(CO)NS(C)(=O)=O
| true
|
CCC(CC)CC(C)(C)C
| 167.23
| 39.1443
| -0.6935
| 3
| 2
| 23
| 66.4
|
|
NCC1OS(=O)(=O)C2CC12
|
NCC1OS(=O)(=O)C2CC12
| true
|
CCC1CC(C)(C)C2CC12
|
O=S1(=O)OCC2CC21
| 163.198
| 34.7422
| -0.9378
| 4
| 1
| 19
| 69.39
|
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