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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
S=C1NC2(CC2)CC2CN12
|
S=C1NC2(CC2)CC2CN12
| true
|
CC1CC2(CC2)CC2CC12
|
S=C1NC2(CC2)CC2CN12
| 154.238
| 42.8097
| 0.4814
| 1
| 1
| 20
| 15.04
|
CC#CC1=C(N)C(=N)SN1
|
CC#Cc1[nH]sc(=N)c1N
| false
|
CCCC1CCC(C)C1C
|
N=c1cc[nH]s1
| 153.21
| 41.4888
| 0.50927
| 3
| 3
| 17
| 65.66
|
CN(N)S(=O)(=O)C1COC1
|
CN(N)S(=O)(=O)C1COC1
| true
|
CC(C)C(C)(C)C1CCC1
|
C1COC1
| 166.202
| 35.4772
| -1.4795
| 4
| 1
| 20
| 72.63
|
CN(C)C1=CSC(O)=C1N
|
CN(C)c1csc(O)c1N
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 158.226
| 44.7232
| 1.1019
| 4
| 2
| 20
| 49.49
|
CCS(=O)(=O)N=CN1CC1
|
CCS(=O)(=O)N=CN1CC1
| true
|
CCC(C)(C)CCC1CC1
|
C1CN1
| 162.214
| 39.5258
| -0.32
| 2
| 0
| 20
| 49.51
|
O=S1(=O)CC(C=C1)C1CC1
|
O=S1(=O)C=CC(C2CC2)C1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)C=CC(C2CC2)C1
| 158.222
| 39.1408
| 0.9547
| 2
| 0
| 20
| 34.14
|
O=S1(=O)N2CC2CC2CN12
|
O=S1(=O)N2CC2CC2CN21
| false
|
CC1(C)C2CC2CC2CC21
|
O=S1(=O)N2CC2CC2CN21
| 160.198
| 34.5248
| -0.9967
| 2
| 0
| 18
| 40.16
|
CC1(CCCN1)S(O)(=O)=O
|
CC1(S(=O)(=O)O)CCCN1
| false
|
CC(C)(C)C1(C)CCCC1
|
C1CCNC1
| 165.214
| 37.1903
| -0.0262
| 3
| 2
| 21
| 66.4
|
CC1=CC(Cl)=C(C=N1)C#C
|
C#Cc1cnc(C)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
c1ccncc1
| 151.596
| 41.919
| 2.02472
| 1
| 0
| 16
| 12.89
|
CN(C)C1=C(Cl)C=C(O)N1
|
CN(C)c1[nH]c(O)cc1Cl
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cc[nH]c1
| 160.604
| 41.7945
| 1.4397
| 2
| 2
| 19
| 39.26
|
CC1=NN=C(NCC#C)S1
|
C#CCNc1nnc(C)s1
| false
|
CCCCC1CCC(C)C1
|
c1nncs1
| 153.21
| 41.9687
| 0.89162
| 4
| 1
| 17
| 37.81
|
NC1=CC(CC2CC2)=CS1
|
Nc1cc(CC2CC2)cs1
| false
|
CC1CCC(CC2CC2)C1
|
c1cc(CC2CC2)cs1
| 153.25
| 45.1594
| 2.2828
| 2
| 1
| 21
| 26.02
|
CC(=O)C1=CNNC(=S)N1
|
CC(=O)C1=CNNC(=S)N1
| true
|
CC1CCCC(C(C)C)C1
|
S=C1NC=CNN1
| 157.198
| 40.7691
| -0.6009
| 3
| 3
| 17
| 53.16
|
NN1C(=N)SC=C1CC#C
|
C#CCc1csc(=N)n1N
| false
|
CCCC1CCC(C)C1C
|
N=c1[nH]ccs1
| 153.21
| 40.8511
| -0.08143
| 4
| 2
| 17
| 54.8
|
CN=C(C)N1SC=NC1=O
|
CN=C(C)n1scnc1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1ncs[nH]1
| 157.198
| 40.805
| 0.2011
| 5
| 0
| 17
| 47.25
|
CC=CC(=C)S(=O)(=O)NN
|
C=C(C=CC)S(=O)(=O)NN
| false
|
CCCC(C)C(C)(C)CC
| 162.214
| 40.1969
| -0.1307
| 3
| 2
| 20
| 72.19
|
|
CC(C)(C=C)S(=O)(=O)CO
|
C=CC(C)(C)S(=O)(=O)CO
| false
|
CCC(C)(C)C(C)(C)CC
| 164.226
| 40.2816
| 0.3156
| 3
| 1
| 22
| 54.37
|
|
CC1=CS(=O)(=O)C(=C)CC1
|
C=C1CCC(C)=CS1(=O)=O
| false
|
CC1CCC(C)C(C)(C)C1
|
C=C1CCC=CS1(=O)=O
| 158.222
| 41.0508
| 1.6125
| 2
| 0
| 20
| 34.14
|
CC1NS(=O)(=O)C=C1C=O
|
CC1NS(=O)(=O)C=C1C=O
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)C=CCN1
| 161.182
| 35.6645
| -0.6093
| 3
| 1
| 17
| 63.24
|
CN1C(C=CS1(=O)=O)=NN
|
CN1C(=NN)C=CS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
N=C1C=CS(=O)(=O)N1
| 161.186
| 37.4452
| -0.9525
| 4
| 1
| 17
| 75.76
|
CC(=O)C=C(C)NC(N)=S
|
CC(=O)C=C(C)NC(N)=S
| true
|
CC(C)CC(C)CC(C)C
| 158.226
| 44.3591
| 0.3124
| 2
| 2
| 20
| 55.12
|
|
NS(=O)(=O)CC1=NOC=C1
|
NS(=O)(=O)Cc1ccon1
| false
|
CC(C)(C)CC1CCCC1
|
c1cnoc1
| 162.17
| 33.3142
| -0.5369
| 4
| 1
| 16
| 86.19
|
NNS(=O)(=O)C1CCCN1
|
NNS(=O)(=O)C1CCCN1
| true
|
CCC(C)(C)C1CCCC1
|
C1CCNC1
| 165.218
| 37.2676
| -1.511
| 4
| 3
| 21
| 84.22
|
CC1(CC#N)OCS1(=O)=O
|
CC1(CC#N)OCS1(=O)=O
| true
|
CCCC1(C)CCC1(C)C
|
O=S1(=O)COC1
| 161.182
| 33.5068
| 0.01878
| 4
| 0
| 17
| 67.16
|
CC1=CC(Cl)=CN1C=NN
|
Cc1cc(Cl)cn1C=NN
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 157.604
| 42.2564
| 1.20002
| 3
| 1
| 18
| 43.31
|
CN1CC2=CSC(C)=C2C1
|
Cc1scc2c1CN(C)C2
| false
|
CC1CC2CCC(C)C2C1
|
c1scc2c1CNC2
| 153.25
| 44.227
| 2.00192
| 2
| 0
| 21
| 3.24
|
O=S1(=O)CC=CC11CNC1
|
O=S1(=O)CC=CC12CNC2
| false
|
CC1(C)CCCC12CCC2
|
O=S1(=O)CC=CC12CNC2
| 159.21
| 38.5275
| -0.687
| 3
| 1
| 19
| 46.17
|
NC1=C2C3CN(C3)C2=NS1
|
Nc1snc2c1C1CN2C1
| false
|
CC1CCC2C3CC(C3)C12
|
c1snc2c1C1CN2C1
| 153.21
| 41.4804
| 0.6425
| 4
| 1
| 17
| 42.15
|
O=CC=CNS(=O)(=O)C#C
|
C#CS(=O)(=O)NC=CC=O
| false
|
CCCCCC(C)(C)CC
| 159.166
| 36.0925
| -0.7909
| 3
| 1
| 15
| 63.24
|
|
CC1CC2=C(N1)SNC2=O
|
CC1Cc2c(s[nH]c2=O)N1
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]sc2c1CCN2
| 156.21
| 41.7284
| 0.7929
| 3
| 2
| 18
| 44.89
|
CC1CC(=O)N(N1)C(N)=S
|
CC1CC(=O)N(C(N)=S)N1
| false
|
CC1CC(C)C(C(C)C)C1
|
O=C1CCNN1
| 159.214
| 40.8461
| -0.6446
| 3
| 2
| 19
| 58.36
|
CC1CCNC(=S)N(C)N1
|
CC1CCNC(=S)N(C)N1
| true
|
CC1CCCC(C)C(C)C1
|
S=C1NCCCNN1
| 159.258
| 45.5784
| 0.0895
| 2
| 2
| 23
| 27.3
|
CN=CNC=CS(C)(=O)=O
|
CN=CNC=CS(C)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 162.214
| 41.5355
| -0.2501
| 3
| 1
| 20
| 58.53
|
|
CCCOC=CS(O)(=O)=O
|
CCCOC=CS(=O)(=O)O
| false
|
CCCCCCC(C)(C)C
| 166.198
| 36.9316
| 0.772
| 3
| 1
| 20
| 63.6
|
|
CCOCC1OCS1(=O)=O
|
CCOCC1OCS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)COC1
| 166.198
| 35.1528
| -0.2485
| 4
| 0
| 20
| 52.6
|
OCCC=CC1=NSC=N1
|
OCCC=Cc1ncsn1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 156.21
| 40.6458
| 0.9337
| 4
| 1
| 18
| 46.01
|
CN1CC(OS1(=O)=O)C#C
|
C#CC1CN(C)S(=O)(=O)O1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)NCCO1
| 161.182
| 35.2558
| -0.805
| 3
| 0
| 17
| 46.61
|
NC1=C2NCCC2=C(O)S1
|
Nc1sc(O)c2c1NCC2
| false
|
CC1CC(C)C2CCCC12
|
c1scc2c1CCN2
| 156.21
| 42.5899
| 1.0039
| 4
| 3
| 18
| 58.28
|
CCC1C(N)CN1C(N)=S
|
CCC1C(N)CN1C(N)=S
| true
|
CCC1C(C)CC1C(C)C
|
C1CNC1
| 159.258
| 45.5458
| -0.3485
| 2
| 2
| 23
| 55.28
|
NN1CC(C#C)N(O)C1=S
|
C#CC1CN(N)C(=S)N1O
| false
|
CCC1CC(C)C(C)C1C
|
S=C1NCCN1
| 157.198
| 39.7379
| -0.8464
| 3
| 2
| 17
| 52.73
|
ClC1=C(OC(=O)C=C1)C#C
|
C#Cc1oc(=O)ccc1Cl
| false
|
CCC1CC(C)CCC1C
|
O=c1cccco1
| 154.552
| 37.923
| 1.2745
| 2
| 0
| 13
| 30.21
|
O=S1(=O)OC2=CN=CC=C12
|
O=S1(=O)Oc2cnccc21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)Oc2cnccc21
| 157.15
| 32.0508
| 0.1627
| 4
| 0
| 13
| 56.26
|
CC1(NCC=C1)S(C)(=O)=O
|
CC1(S(C)(=O)=O)C=CCN1
| false
|
CC(C)(C)C1(C)CCCC1
|
C1=CCNC1
| 161.226
| 40.3915
| -0.0934
| 3
| 1
| 21
| 46.17
|
O=S1(=O)COC2=CCNN12
|
O=S1(=O)COC2=CCNN21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)COC2=CCNN21
| 162.17
| 32.7965
| -1.0345
| 4
| 1
| 16
| 58.64
|
CN=C(N)C1CS(=O)(=O)O1
|
CN=C(N)C1CS(=O)(=O)O1
| true
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CCO1
| 164.186
| 36.2062
| -1.298
| 4
| 1
| 18
| 81.75
|
C=CC1=C2CCNC2=CS1
|
C=Cc1scc2c1CCN2
| false
|
CCC1CCC2CCCC12
|
c1scc2c1CCN2
| 151.234
| 46.6037
| 2.3591
| 2
| 1
| 19
| 12.03
|
CC1(C=NOS1(=O)=O)C#C
|
C#CC1(C)C=NOS1(=O)=O
| false
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CC=NO1
| 159.166
| 35.7348
| -0.2759
| 4
| 0
| 15
| 55.73
|
ClC1=CC=CN2N=CN=C12
|
Clc1cccn2ncnc12
| false
|
CC1CCCC2CCCC12
|
c1ccn2ncnc2c1
| 153.572
| 37.997
| 1.3827
| 3
| 0
| 14
| 30.19
|
CC1=C(O)C(C=NN)=NS1
|
Cc1snc(C=NN)c1O
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 157.198
| 40.2972
| 0.44972
| 5
| 2
| 17
| 71.5
|
CC1(CCS(N)(=O)=O)CN1
|
CC1(CCS(N)(=O)=O)CN1
| true
|
CC(C)(C)CCC1(C)CC1
|
C1CN1
| 164.23
| 38.9989
| -0.9731
| 3
| 2
| 22
| 82.1
|
ClC1=CSC(CCC=C)=C1
|
C=CCCc1cc(Cl)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 172.68
| 47.847
| 3.5201
| 1
| 0
| 19
| 0
|
O=CC1=CNCS(=O)(=O)C1
|
O=CC1=CNCS(=O)(=O)C1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CC=CNC1
| 161.182
| 35.9365
| -0.9553
| 4
| 1
| 17
| 63.24
|
CC1(CN)CC2=NSC=C12
|
CC1(CN)Cc2nscc21
| false
|
CCC1(C)CC2CCCC21
|
c1snc2c1CC2
| 154.238
| 42.2244
| 0.9156
| 3
| 1
| 20
| 38.91
|
OC1=CC2=C(S1)C1CC1O2
|
Oc1cc2c(s1)C1CC1O2
| false
|
CC1CC2CC3CC3C2C1
|
c1cc2c(s1)C1CC1O2
| 154.19
| 37.7578
| 1.702
| 3
| 1
| 16
| 29.46
|
S=C1NCC=CCCNN1
|
S=C1NCC=CCCNN1
| true
|
CC1CCCCCCCC1
|
S=C1NCC=CCCNN1
| 157.242
| 45.4961
| -0.085
| 2
| 3
| 21
| 36.09
|
NC(=S)N(CCCO)N=C
|
C=NN(CCCO)C(N)=S
| false
|
CCCCC(CC)C(C)C
| 161.23
| 44.7432
| -0.47
| 3
| 2
| 21
| 61.85
|
|
CN1SC(=O)C2=C1COC2
|
Cn1sc(=O)c2c1COC2
| false
|
CC1CC(C)C2CCCC12
|
O=c1s[nH]c2c1COC2
| 157.194
| 38.053
| 0.477
| 4
| 0
| 17
| 31.23
|
CC1CC(C)=NNC(=S)N1
|
CC1=NNC(=S)NC(C)C1
| false
|
CC1CCC(C)CC(C)C1
|
S=C1NCCC=NN1
| 157.242
| 46.0574
| 0.6186
| 2
| 2
| 21
| 36.42
|
C1CC11C=CC2=CSN=C12
|
C1=CC2(CC2)c2nscc21
| false
|
C1CC2CCC3(CC3)C2C1
|
C1=CC2(CC2)c2nscc21
| 149.218
| 42.06
| 2.2015
| 2
| 0
| 17
| 12.89
|
CN1CCC1(C)S(O)(=O)=O
|
CN1CCC1(C)S(=O)(=O)O
| false
|
CC1CCC1(C)C(C)(C)C
|
C1CNC1
| 165.214
| 37.2006
| -0.0741
| 3
| 1
| 21
| 57.61
|
CCC#CS(=O)(=O)N(C)O
|
CCC#CS(=O)(=O)N(C)O
| true
|
CCCCC(C)(C)C(C)C
| 163.198
| 36.5363
| 0.0081
| 3
| 1
| 19
| 57.61
|
|
CC1(CN)CC1S(N)(=O)=O
|
CC1(CN)CC1S(N)(=O)=O
| true
|
CCC1(C)CC1C(C)(C)C
|
C1CC1
| 164.23
| 38.6736
| -0.9878
| 3
| 2
| 22
| 86.18
|
CC(O)C1CC1S(N)(=O)=O
|
CC(O)C1CC1S(N)(=O)=O
| true
|
CC(C)C1CC1C(C)(C)C
|
C1CC1
| 165.214
| 36.683
| -0.9558
| 3
| 2
| 21
| 80.39
|
CCNCC=CS(O)(=O)=O
|
CCNCC=CS(=O)(=O)O
| false
|
CCCCCCC(C)(C)C
| 165.214
| 39.2323
| -0.0026
| 3
| 2
| 21
| 66.4
|
|
OC12CC(C1)C1=CSC=C21
|
OC12CC(C1)c1cscc12
| false
|
CC12CC(C1)C1CCCC12
|
c1scc2c1C1CC2C1
| 152.218
| 40.1908
| 1.8267
| 2
| 1
| 18
| 20.23
|
CC(C#C)C1=CNC(=O)S1
|
C#CC(C)c1c[nH]c(=O)s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1[nH]ccs1
| 153.206
| 42.1877
| 1.1731
| 2
| 1
| 17
| 32.86
|
CC(C)(N)C1=CC(Cl)=CN1
|
CC(C)(N)c1cc(Cl)c[nH]1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1cc[nH]c1
| 158.632
| 43.0161
| 1.8619
| 1
| 2
| 21
| 41.81
|
N1C=CC=C1C1=CC=NS1
|
c1c[nH]c(-c2ccns2)c1
| false
|
C1CCC(C2CCCC2)C1
|
c1c[nH]c(-c2ccns2)c1
| 150.206
| 41.9007
| 2.1382
| 2
| 1
| 16
| 28.68
|
OC1C(=C)C=NNS1(=O)=O
|
C=C1C=NNS(=O)(=O)C1O
| false
|
CC1CCCC(C)(C)C1C
|
C=C1C=NNS(=O)(=O)C1
| 162.17
| 35.6943
| -1.2202
| 4
| 2
| 16
| 78.76
|
ON1C=CC2=C1SC=C2Cl
|
On1ccc2c(Cl)csc21
| false
|
CC1CCC2C(C)CCC12
|
c1cc2ccsc2[nH]1
| 173.624
| 42.0095
| 2.5935
| 3
| 1
| 14
| 25.16
|
CC1N=C2SC=CN2C1=O
|
CC1N=C2SC=CN2C1=O
| true
|
CC1CC2CCCC2C1C
|
O=C1CN=C2SC=CN12
| 154.194
| 40.474
| 0.7911
| 3
| 0
| 16
| 32.67
|
CC1CC1C1=CN=C(C)S1
|
Cc1ncc(C2CC2C)s1
| false
|
CC1CCC(C2CC2C)C1
|
c1ncc(C2CC2)s1
| 153.25
| 43.373
| 2.57492
| 2
| 0
| 21
| 12.89
|
N=CN1C=CS(=O)(=O)C1=N
|
N=CN1C=CS(=O)(=O)C1=N
| true
|
CCC1CCC(C)(C)C1C
|
N=C1NC=CS1(=O)=O
| 159.17
| 36.4092
| -0.27016
| 4
| 2
| 15
| 85.08
|
CC1=C(CC(N)=O)SN=N1
|
Cc1nnsc1CC(N)=O
| false
|
CC(C)CC1CCCC1C
|
c1csnn1
| 157.198
| 37.5444
| -0.12568
| 4
| 1
| 17
| 68.87
|
CC1=C(Cl)C2=C(N1)SC=N2
|
Cc1[nH]c2scnc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2ncsc2[nH]1
| 172.64
| 43.7177
| 2.58622
| 2
| 1
| 15
| 28.68
|
CC(N)CN1CCS1(=O)=O
|
CC(N)CN1CCS1(=O)=O
| true
|
CC(C)CC1CCC1(C)C
|
O=S1(=O)CCN1
| 164.23
| 39.0092
| -1.021
| 3
| 1
| 22
| 63.4
|
CC1=CSC2=C1C=C(N)O2
|
Cc1csc2oc(N)cc12
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsc2o1
| 153.206
| 43.2404
| 2.38492
| 3
| 1
| 17
| 39.16
|
O=S1(=O)NCC2=NOC=C12
|
O=S1(=O)NCc2nocc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)NCc2nocc21
| 160.154
| 30.5285
| -0.5335
| 4
| 1
| 14
| 72.2
|
CC1=CC2=C(S1)N(O)C=N2
|
Cc1cc2ncn(O)c2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1nc2ccsc2[nH]1
| 154.194
| 39.5315
| 1.64352
| 4
| 1
| 16
| 38.05
|
NN1C(=S)NC2CC12C#C
|
C#CC12CC1NC(=S)N2N
| false
|
CCC12CC1CC(C)C2C
|
S=C1NC2CC2N1
| 153.21
| 41.7291
| -0.8055
| 2
| 2
| 17
| 41.29
|
CC1=NC(C)=C(S1)C(N)=N
|
Cc1nc(C)c(C(=N)N)s1
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cscn1
| 155.226
| 42.6041
| 1.04401
| 3
| 2
| 19
| 62.76
|
N=CN1C=C2SC=CC2=C1
|
N=Cn1cc2ccsc2c1
| false
|
CCC1CC2CCCC2C1
|
c1cc2c[nH]cc2s1
| 150.206
| 43.9967
| 2.15797
| 3
| 1
| 16
| 28.78
|
CCCS(=O)(=O)OCC#C
|
C#CCOS(=O)(=O)CCC
| false
|
CCCCC(C)(C)CCC
| 162.21
| 38.8628
| 0.376
| 3
| 0
| 20
| 43.37
|
|
O=CCNC(=S)NN1CC1
|
O=CCNC(=S)NN1CC1
| true
|
CCCCC(C)CC1CC1
|
C1CN1
| 159.214
| 41.3734
| -1.12
| 3
| 2
| 19
| 44.14
|
OCC(=C)CS(=O)(=O)C=O
|
C=C(CO)CS(=O)(=O)C=O
| false
|
CCC(C)CC(C)(C)CC
| 164.182
| 36.7631
| -0.8601
| 4
| 1
| 18
| 71.44
|
|
CC1=C(N)C=C(Cl)C=C1Cl
|
Cc1c(N)cc(Cl)cc1Cl
| false
|
CC1CC(C)C(C)C(C)C1
|
c1ccccc1
| 176.046
| 45.6114
| 2.88402
| 1
| 1
| 17
| 26.02
|
CC1CC(CN1)NC(N)=S
|
CC1CC(NC(N)=S)CN1
| false
|
CC(C)CC1CCC(C)C1
|
C1CCNC1
| 159.258
| 45.7908
| -0.43
| 2
| 3
| 23
| 50.08
|
CC#CC1CC=CS1(=O)=O
|
CC#CC1CC=CS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=CCC1
| 156.206
| 39.9148
| 0.7105
| 2
| 0
| 18
| 34.14
|
CCC1CC1CS(C)(=O)=O
|
CCC1CC1CS(C)(=O)=O
| true
|
CCC1CC1CC(C)(C)C
|
C1CC1
| 162.254
| 41.5988
| 1.0771
| 2
| 0
| 24
| 34.14
|
CC1=C(C)OS(=O)(=O)OC1
|
CC1=C(C)OS(=O)(=O)OC1
| true
|
CC1CCC(C)(C)CC1C
|
O=S1(=O)OC=CCO1
| 164.182
| 34.3308
| 0.5719
| 4
| 0
| 18
| 52.6
|
CC(N)C1=CC(CN)=NS1
|
CC(N)c1cc(CN)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 157.242
| 42.6078
| 0.6215
| 4
| 2
| 21
| 64.93
|
CCC1=C(C)N=C(NC)S1
|
CCc1sc(NC)nc1C
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 156.254
| 45.7757
| 2.05562
| 3
| 1
| 22
| 24.92
|
CC1CC2=C(N1)C(Cl)=CN2
|
CC1Cc2[nH]cc(Cl)c2N1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2c([nH]1)CCN2
| 156.616
| 42.5914
| 2.0246
| 1
| 2
| 19
| 27.82
|
CNC1=CC(Cl)=CC(=O)N1
|
CNc1cc(Cl)cc(=O)[nH]1
| false
|
CCC1CC(C)CC(C)C1
|
O=c1cccc[nH]1
| 158.588
| 41.6194
| 1.07
| 2
| 2
| 17
| 44.89
|
CNC1=C(N)C(Cl)=C(O)N1
|
CNc1[nH]c(O)c(Cl)c1N
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 161.592
| 41.4266
| 0.9976
| 3
| 4
| 18
| 74.07
|
CC1=CNN2C=CC(Cl)=C12
|
Cc1c[nH]n2ccc(Cl)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2cc[nH]n2c1
| 154.6
| 41.4947
| 2.22922
| 1
| 1
| 17
| 20.2
|
CN1CC(=C)C(N)S1(=O)=O
|
C=C1CN(C)S(=O)(=O)C1N
| false
|
CC1CC(C)C(C)(C)C1C
|
C=C1CNS(=O)(=O)C1
| 162.214
| 38.6652
| -0.8974
| 3
| 1
| 20
| 63.4
|
OC1=C(SC=C1)C#CC=O
|
O=CC#Cc1sccc1O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 152.174
| 38.9258
| 1.0041
| 3
| 1
| 14
| 37.3
|
CC1C(O)C2=C(Cl)C=NN12
|
CC1C(O)c2c(Cl)cnn21
| false
|
CC1CCC2C(C)C(C)C12
|
c1cc2n(n1)CC2
| 158.588
| 36.9078
| 1.1445
| 3
| 1
| 17
| 38.05
|
NCC1=C(N)C=CC=C1Cl
|
NCc1c(N)cccc1Cl
| false
|
CCC1C(C)CCCC1C
|
c1ccccc1
| 156.616
| 43.7558
| 1.3809
| 2
| 2
| 19
| 52.04
|
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