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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN(C)C1=C(C)N=NS1
|
CCN(C)c1snnc1C
| false
|
CCC(C)C1CCCC1C
|
c1csnn1
| 157.242
| 43.59
| 1.30262
| 4
| 0
| 21
| 29.02
|
C=CC(=C)NC(=S)N1CC1
|
C=CC(=C)NC(=S)N1CC1
| true
|
CCC(C)CC(C)C1CC1
|
C1CN1
| 154.238
| 46.6437
| 0.8762
| 1
| 1
| 20
| 15.04
|
CC1(OCCS1(=O)=O)C#C
|
C#CC1(C)OCCS1(=O)=O
| false
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CCOC1
| 160.194
| 36.9768
| -0.2192
| 3
| 0
| 18
| 43.37
|
CC1=CC=CC(CO)=C1Cl
|
Cc1cccc(CO)c1Cl
| false
|
CCC1CCCC(C)C1C
|
c1ccccc1
| 156.612
| 42.1118
| 2.14072
| 1
| 1
| 19
| 20.23
|
C=CC=CN1N=CSC1=N
|
C=CC=Cn1ncsc1=N
| false
|
CCCCC1CCCC1C
|
N=c1[nH]ncs1
| 153.21
| 41.4857
| 1.08077
| 4
| 1
| 17
| 41.67
|
CCS(=O)(=O)COC1CC1
|
CCS(=O)(=O)COC1CC1
| true
|
CCC(C)(C)CCC1CC1
|
C1CC1
| 164.226
| 38.4348
| 0.5576
| 3
| 0
| 22
| 43.37
|
OC1=C(Cl)C=CN1CC=C
|
C=CCn1ccc(Cl)c1O
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 157.6
| 41.3038
| 2.0331
| 2
| 1
| 18
| 25.16
|
CCNC(=S)N(N)C=CC
|
CC=CN(N)C(=S)NCC
| false
|
CCCC(C)C(C)CCC
| 159.258
| 47.1151
| 0.5901
| 2
| 2
| 23
| 41.29
|
|
CCOC1=CN(N)C=C1Cl
|
CCOc1cn(N)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 160.604
| 40.7614
| 1.254
| 3
| 1
| 19
| 40.18
|
CC1(C)CC(O1)S(O)(=O)=O
|
CC1(C)CC(S(=O)(=O)O)O1
| false
|
CC1(C)CC(C(C)(C)C)C1
|
C1COC1
| 166.198
| 35.1176
| 0.3992
| 3
| 1
| 20
| 63.6
|
ClC1=CN2NC(=O)CC2=C1
|
O=C1Cc2cc(Cl)cn2N1
| false
|
CC1CC2CC(C)CC2C1
|
O=C1Cc2cccn2N1
| 156.572
| 37.5137
| 0.7677
| 2
| 1
| 15
| 34.03
|
CC1C(CN)ONS1(=O)=O
|
CC1C(CN)ONS1(=O)=O
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CCON1
| 166.202
| 35.4449
| -1.4332
| 4
| 2
| 20
| 81.42
|
N#CC1=CSC2=NN=CN12
|
N#Cc1csc2nncn12
| false
|
CCC1CCC2CCCC12
|
c1cn2cnnc2s1
| 150.166
| 35.579
| 0.66248
| 5
| 0
| 12
| 53.98
|
CCC1C2CN2C(=S)N1N
|
CCC1C2CN2C(=S)N1N
| true
|
CCC1C(C)C(C)C2CC12
|
S=C1NCC2CN12
| 157.242
| 43.1974
| -0.0766
| 2
| 1
| 21
| 32.27
|
CC1=C(N=NS1)C1CC1N
|
Cc1snnc1C1CC1N
| false
|
CC1CCCC1C1CC1C
|
c1snnc1C1CC1
| 155.226
| 39.9794
| 0.66112
| 4
| 1
| 19
| 51.8
|
COC=NNC1=NSC=C1
|
COC=NNc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 157.198
| 41.2377
| 1.1447
| 5
| 1
| 17
| 46.51
|
NC1=NSC(C=CC=O)=C1
|
Nc1cc(C=CC=O)sn1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 154.194
| 41.6244
| 0.9374
| 4
| 1
| 16
| 55.98
|
O=S1(=O)CCON1C1CC1
|
O=S1(=O)CCON1C1CC1
| true
|
CC1(C)CCCC1C1CC1
|
O=S1(=O)CCON1C1CC1
| 163.198
| 34.5998
| -0.2742
| 3
| 0
| 19
| 46.61
|
CC12CCNC1S(=O)(=O)O2
|
CC12CCNC1S(=O)(=O)O2
| true
|
CC1(C)CC2(C)CCCC12
|
O=S1(=O)OC2CCNC21
| 163.198
| 34.8175
| -0.5755
| 4
| 1
| 19
| 55.4
|
CC(N)C1=CSC(CN)=C1
|
CC(N)c1csc(CN)c1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 156.254
| 44.8128
| 1.2265
| 3
| 2
| 22
| 52.04
|
CC1=C(NC=N)C(=O)SN1
|
Cc1[nH]sc(=O)c1NC=N
| false
|
CCCC1C(C)CCC1C
|
O=c1cc[nH]s1
| 157.198
| 42.0831
| 0.76379
| 3
| 3
| 17
| 68.74
|
CNCCCC1=CN=NS1
|
CNCCCc1cnns1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 157.242
| 42.1567
| 0.6901
| 4
| 1
| 21
| 37.81
|
O=C1SC=C2C=CCNN12
|
O=c1scc2n1NCC=C2
| false
|
CC1CCC2CCCCC12
|
O=c1scc2n1NCC=C2
| 154.194
| 41.8407
| 0.4801
| 4
| 1
| 16
| 34.03
|
COC1=CC(Cl)=C(C)N1C
|
COc1cc(Cl)c(C)n1C
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 159.616
| 41.712
| 1.99552
| 2
| 0
| 20
| 14.16
|
C=C1CC(=C)S(=O)(=O)C=C1
|
C=C1C=CS(=O)(=O)C(=C)C1
| false
|
CC1CCC(C)(C)C(C)C1
|
C=C1C=CS(=O)(=O)C(=C)C1
| 156.206
| 40.9568
| 1.3885
| 2
| 0
| 18
| 34.14
|
NC(C=C)C1=NNSC1=O
|
C=CC(N)c1n[nH]sc1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1cn[nH]s1
| 157.198
| 39.8601
| 0.0172
| 4
| 2
| 17
| 71.77
|
CCC1=NC(C)=NC=C1Cl
|
CCc1nc(C)ncc1Cl
| false
|
CCC1CC(C)CCC1C
|
c1cncnc1
| 156.616
| 41.157
| 2.00082
| 2
| 0
| 19
| 25.78
|
CN1CC(=C)C(=N)NC1=S
|
C=C1CN(C)C(=S)NC1=N
| false
|
CC1CC(C)C(C)CC1C
|
C=C1CNC(=S)NC1=N
| 155.226
| 45.2304
| 0.33977
| 2
| 2
| 19
| 39.12
|
O=C1NC=CC2=CSC=C12
|
O=c1[nH]ccc2cscc12
| false
|
CC1CCCC2CCCC12
|
O=c1[nH]ccc2cscc12
| 151.19
| 42.4457
| 1.5896
| 2
| 1
| 15
| 32.86
|
CC1=CN=C(S1)C1CNC1
|
Cc1cnc(C2CNC2)s1
| false
|
CC1CCC(C2CCC2)C1
|
c1csc(C2CNC2)n1
| 154.238
| 42.4617
| 1.13832
| 3
| 1
| 20
| 24.92
|
CS(=O)(=O)NC(C=C)C=C
|
C=CC(C=C)NS(C)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 161.226
| 42.1615
| 0.2762
| 2
| 1
| 21
| 46.17
|
|
NN1CC(OC=C)S1(=O)=O
|
C=COC1CN(N)S1(=O)=O
| false
|
CCCC1CC(C)C1(C)C
|
O=S1(=O)CCN1
| 164.186
| 34.8832
| -1.0083
| 4
| 1
| 18
| 72.63
|
CN1C=CC(N)CNC1=S
|
CN1C=CC(N)CNC1=S
| true
|
CC1CCC(C)C(C)CC1
|
S=C1NC=CCCN1
| 157.242
| 45.4791
| -0.3527
| 2
| 2
| 21
| 41.29
|
CN1C(=N)CC2=C1C=CS2
|
CN1C(=N)Cc2sccc21
| false
|
CC1CC2CCCC2C1C
|
N=C1Cc2sccc2N1
| 152.222
| 44.1527
| 1.71767
| 2
| 1
| 18
| 27.09
|
CNS(=O)(=O)NN=CC#C
|
C#CC=NNS(=O)(=O)NC
| false
|
CCCCCC(C)(C)CC
| 161.186
| 38.4402
| -1.3408
| 3
| 2
| 17
| 70.56
|
|
C=C1CC2(CC2)S(=O)(=O)O1
|
C=C1CC2(CC2)S(=O)(=O)O1
| true
|
CC1CC(C)(C)C2(CC2)C1
|
C=C1CC2(CC2)S(=O)(=O)O1
| 160.194
| 35.7268
| 0.7828
| 3
| 0
| 18
| 43.37
|
CN=C1N=CS(=O)(=O)C1=O
|
CN=C1N=CS(=O)(=O)C1=O
| true
|
CCC1CCC(C)(C)C1C
|
N=C1N=CS(=O)(=O)C1=O
| 160.154
| 35.7778
| -1.002
| 4
| 0
| 14
| 75.93
|
N#CCOCC1=NSC=C1
|
N#CCOCc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 154.194
| 37.383
| 1.18328
| 4
| 0
| 16
| 45.91
|
O=CC1=C2CC=CC2=NS1
|
O=Cc1snc2c1CC=C2
| false
|
CCC1CCC2CCCC12
|
C1=Cc2nscc2C1
| 151.19
| 40.2395
| 1.5249
| 3
| 0
| 15
| 29.96
|
CC1CONC(=S)N(N)C1
|
CC1CONC(=S)N(N)C1
| true
|
CC1CCCC(C)C(C)C1
|
S=C1NCCCON1
| 161.23
| 41.7431
| -0.3821
| 3
| 2
| 21
| 50.52
|
NC1=C(Cl)C=CN1CC#N
|
N#CCn1ccc(Cl)c1N
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 155.588
| 39.4674
| 1.24728
| 3
| 1
| 16
| 54.74
|
COC(CN)C1=CSN=N1
|
COC(CN)c1csnn1
| false
|
CCC(CC)C1CCCC1
|
c1csnn1
| 159.214
| 38.7134
| 0.1843
| 5
| 1
| 19
| 61.03
|
CC(O)C(N)C1=NSC=N1
|
CC(O)C(N)c1ncsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1ncsn1
| 159.214
| 38.5182
| -0.0813
| 5
| 2
| 19
| 72.03
|
NC1=CC(Cl)=C(CC=O)O1
|
Nc1cc(Cl)c(CC=O)o1
| false
|
CCCC1CC(C)CC1C
|
c1ccoc1
| 159.572
| 37.8984
| 1.2566
| 3
| 1
| 16
| 56.23
|
CC(O)(CN)C1=CSC=N1
|
CC(O)(CN)c1cscn1
| false
|
CCC(C)(C)C1CCCC1
|
c1cscn1
| 158.226
| 40.7392
| 0.3093
| 4
| 2
| 20
| 59.14
|
CC(N)C1C=CNS1(=O)=O
|
CC(N)C1C=CNS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)CC=CN1
| 162.214
| 38.6329
| -0.8511
| 3
| 2
| 20
| 72.19
|
CN1OCC(=C)CS1(=O)=O
|
C=C1CON(C)S(=O)(=O)C1
| false
|
CC1CCC(C)C(C)(C)C1
|
C=C1CONS(=O)(=O)C1
| 163.198
| 36.6418
| -0.2506
| 3
| 0
| 19
| 46.61
|
N=C1NC2COC2S1(=O)=O
|
N=C1NC2COC2S1(=O)=O
| true
|
CC1CC2CCC2C1(C)C
|
N=C1NC2COC2S1(=O)=O
| 162.17
| 33.3102
| -1.33593
| 4
| 2
| 16
| 79.25
|
CC1NC(=S)NNCC=C1
|
CC1C=CCNNC(=S)N1
| false
|
CC1CCCCCC(C)C1
|
S=C1NCC=CCNN1
| 157.242
| 45.4741
| -0.0866
| 2
| 3
| 21
| 36.09
|
CCOC1=NC=C(S1)C=C
|
C=Cc1cnc(OCC)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 155.222
| 43.374
| 2.1848
| 3
| 0
| 19
| 22.12
|
CCS(=O)(=O)OCC(C)=C
|
C=C(C)COS(=O)(=O)CC
| false
|
CCC(C)(C)CCC(C)C
| 164.226
| 40.2268
| 0.9288
| 3
| 0
| 22
| 43.37
|
|
C=CC=CS(=O)(=O)C1CN1
|
C=CC=CS(=O)(=O)C1CN1
| true
|
CCCCC(C)(C)C1CC1
|
C1CN1
| 159.21
| 40.0475
| 0.0302
| 3
| 1
| 19
| 56.08
|
CC1OC1C1=CSC=C1N
|
CC1OC1c1cscc1N
| false
|
CC1CCCC1C1CC1C
|
c1cc(C2CO2)cs1
| 155.222
| 42.0194
| 1.7901
| 3
| 1
| 19
| 38.55
|
CCC1=NC2=C(CCC2)S1
|
CCc1nc2c(s1)CCC2
| false
|
CCC1CC2CCCC2C1
|
c1nc2c(s1)CCC2
| 153.25
| 43.517
| 2.1942
| 2
| 0
| 21
| 12.89
|
NCC(N)C1=C(O)N=CS1
|
NCC(N)c1scnc1O
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 159.214
| 39.7616
| -0.1928
| 5
| 3
| 19
| 85.16
|
CC1=C(C2CN2)C(N)=CS1
|
Cc1scc(N)c1C1CN1
| false
|
CC1CCC(C)C1C1CC1
|
c1cc(C2CN2)cs1
| 154.238
| 44.2121
| 1.28302
| 3
| 2
| 20
| 47.96
|
CC(O)CS(=O)(=O)C(C)=O
|
CC(=O)S(=O)(=O)CC(C)O
| false
|
CC(C)CC(C)(C)C(C)C
| 166.198
| 36.1486
| -0.6715
| 4
| 1
| 20
| 71.44
|
|
CN1CC2C=CC1S2(=O)=O
|
CN1CC2C=CC1S2(=O)=O
| true
|
CC1CC2CCC1C2(C)C
|
O=S1(=O)C2C=CC1NC2
| 159.21
| 38.2658
| -0.3889
| 3
| 0
| 19
| 37.38
|
CCC(N)C1CNC(=S)N1
|
CCC(N)C1CNC(=S)N1
| true
|
CCC(C)C1CCC(C)C1
|
S=C1NCCN1
| 159.258
| 45.7908
| -0.43
| 2
| 3
| 23
| 50.08
|
CC(C)CS(=O)(=O)CC#C
|
C#CCS(=O)(=O)CC(C)C
| false
|
CCCC(C)(C)CC(C)C
| 160.238
| 42.3248
| 0.6904
| 2
| 0
| 22
| 34.14
|
|
CC=CN1CC(N)S1(=O)=O
|
CC=CN1CC(N)S1(=O)=O
| true
|
CCCC1CC(C)C1(C)C
|
O=S1(=O)CCN1
| 162.214
| 38.4152
| -0.5498
| 3
| 1
| 20
| 63.4
|
CC(C)C(=O)C1=CN=CS1
|
CC(C)C(=O)c1cncs1
| false
|
CC(C)C(C)C1CCCC1
|
c1cscn1
| 155.222
| 41.2825
| 1.9818
| 3
| 0
| 19
| 29.96
|
CCS(=O)(=O)C(=C)C=NO
|
C=C(C=NO)S(=O)(=O)CC
| false
|
CCCC(C)C(C)(C)CC
| 163.198
| 38.8793
| 0.3948
| 4
| 1
| 19
| 66.73
|
|
CC1=C(SC=N1)C#CC#N
|
Cc1ncsc1C#CC#N
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 148.19
| 39.342
| 1.3266
| 3
| 0
| 14
| 36.68
|
O=S1(=O)COC2CC12C#C
|
C#CC12CC1OCS2(=O)=O
| false
|
CCC12CC1CCC2(C)C
|
O=S1(=O)COC2CC21
| 158.178
| 34.8408
| -0.4668
| 3
| 0
| 16
| 43.37
|
C#CC1=C2COCC2=CS1
|
C#Cc1scc2c1COC2
| false
|
CCC1CCC2CCCC12
|
c1scc2c1COC2
| 150.202
| 40.747
| 1.7596
| 2
| 0
| 16
| 9.23
|
C=CCCOC1=NSC=C1
|
C=CCCOc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 155.222
| 42.423
| 2.098
| 3
| 0
| 19
| 22.12
|
NC(CCS(O)(=O)=O)C#C
|
C#CC(N)CCS(=O)(=O)O
| false
|
CCC(C)CCC(C)(C)C
| 163.198
| 37.841
| -0.7752
| 3
| 2
| 19
| 80.39
|
|
CCC1CCCNS1(=O)=O
|
CCC1CCCNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CCCCN1
| 163.242
| 40.2355
| 0.4782
| 2
| 1
| 23
| 46.17
|
CC1(C)CCC(O)S1(=O)=O
|
CC1(C)CCC(O)S1(=O)=O
| true
|
CC1CCC(C)(C)C1(C)C
|
O=S1(=O)CCCC1
| 164.226
| 38.2396
| 0.292
| 3
| 1
| 22
| 54.37
|
N#CC1=C2CNNC2=NS1
|
N#Cc1snc2c1CNN2
| false
|
CCC1CCC2CCCC12
|
c1snc2c1CNN2
| 152.182
| 37.2914
| 0.44488
| 5
| 2
| 14
| 60.74
|
CN1SC(=CC1=O)C1CO1
|
Cn1sc(C2CO2)cc1=O
| false
|
CC1CC(C2CC2)CC1C
|
O=c1cc(C2CO2)s[nH]1
| 157.194
| 38.253
| 0.5181
| 4
| 0
| 17
| 34.53
|
OC1=C2C=CCCC2=CS1
|
Oc1scc2c1C=CCC2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2cscc2CC1
| 152.218
| 43.3388
| 2.4131
| 2
| 1
| 18
| 20.23
|
CNC=C(C)S(=O)(=O)OC
|
CNC=C(C)S(=O)(=O)OC
| true
|
CCCC(C)C(C)(C)CC
| 165.214
| 38.7455
| 0.0433
| 4
| 1
| 21
| 55.4
|
|
ON=CCC1=CSC=C1Cl
|
ON=CCc1cscc1Cl
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 175.64
| 43.3115
| 2.404
| 3
| 1
| 16
| 32.59
|
NC(C=C)=CS(=O)(=O)NO
|
C=CC(N)=CS(=O)(=O)NO
| false
|
CCC(C)CC(C)(C)CC
| 164.186
| 36.3094
| -0.7189
| 4
| 3
| 18
| 92.42
|
|
O=C1CC2CC1S(=O)(=O)N2
|
O=C1CC2CC1S(=O)(=O)N2
| true
|
CC1CC2CC1C(C)(C)C2
|
O=C1CC2CC1S(=O)(=O)N2
| 161.182
| 33.8725
| -0.9805
| 3
| 1
| 17
| 63.24
|
CCC(C)(N)C1=CSC=C1
|
CCC(C)(N)c1ccsc1
| false
|
CCC(C)(C)C1CCCC1
|
c1ccsc1
| 155.266
| 46.1494
| 2.332
| 2
| 1
| 23
| 26.02
|
CC1=C2C(O)=CSC2=NS1
|
Cc1snc2scc(O)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2csnc2s1
| 171.246
| 43.8988
| 2.37182
| 4
| 1
| 15
| 33.12
|
C=C1CC2=CSC(=N)N2O1
|
C=C1Cc2csc(=N)n2O1
| false
|
CC1CC2CCC(C)C2C1
|
C=C1Cc2csc(=N)n2O1
| 154.194
| 37.5877
| 0.52747
| 4
| 1
| 16
| 38.01
|
ClC1=COC2=NOCC2=C1
|
ClC1=COC2=NOCC2=C1
| true
|
CC1CCC2CCCC2C1
|
C1=COC2=NOCC2=C1
| 157.556
| 36.491
| 1.3669
| 3
| 0
| 14
| 30.82
|
CC=CC1=C(O)SC(C)=N1
|
CC=Cc1nc(C)sc1O
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 155.222
| 43.2238
| 2.19022
| 3
| 1
| 19
| 33.12
|
OC(C=C)C1=NC(=N)NS1
|
C=CC(O)c1nc(=N)[nH]s1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1ncs[nH]1
| 157.198
| 37.4762
| 0.17007
| 4
| 3
| 17
| 72.76
|
CC(N)C1=C(O)SC=C1N
|
CC(N)c1c(N)csc1O
| false
|
CC(C)C1C(C)CCC1C
|
c1ccsc1
| 158.226
| 42.9986
| 1.0556
| 4
| 3
| 20
| 72.27
|
OC1CC11NC(=S)NC1=N
|
N=C1NC(=S)NC12CC2O
| false
|
CC1CC(C)C2(C1)CC2C
|
N=C1NC(=S)NC12CC2
| 157.198
| 39.9509
| -1.05523
| 3
| 4
| 17
| 68.14
|
NCC1CC1CS(N)(=O)=O
|
NCC1CC1CS(N)(=O)=O
| true
|
CCC1CC1CC(C)(C)C
|
C1CC1
| 164.23
| 38.6256
| -1.1303
| 3
| 2
| 22
| 86.18
|
CC#CC(C)OS(C)(=O)=O
|
CC#CC(C)OS(C)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 162.21
| 38.8408
| 0.3744
| 3
| 0
| 20
| 43.37
|
|
NC(=S)N1C=CC(CO)=N1
|
NC(=S)n1ccc(CO)n1
| false
|
CCC1CCC(C(C)C)C1
|
c1cn[nH]c1
| 157.198
| 40.3332
| -0.5329
| 4
| 2
| 17
| 64.07
|
CNS(=O)(=O)C(C)=C(C)N
|
CNS(=O)(=O)C(C)=C(C)N
| true
|
CCC(C)(C)C(C)C(C)C
| 164.23
| 40.5409
| -0.2543
| 3
| 2
| 22
| 72.19
|
|
CC#CCC1=C(Cl)C=NN1
|
CC#CCc1[nH]ncc1Cl
| false
|
CCCCC1CCCC1C
|
c1cn[nH]c1
| 154.6
| 40.7517
| 1.6289
| 1
| 1
| 17
| 28.68
|
N=C(N=C1NC=CS1)C#N
|
N#CC(=N)N=c1[nH]ccs1
| false
|
CCC(C)CC1CCCC1
|
N=c1[nH]ccs1
| 152.182
| 37.5724
| 0.47775
| 3
| 2
| 14
| 75.79
|
NCC(=CC=C)S(N)(=O)=O
|
C=CC=C(CN)S(N)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 162.214
| 40.4416
| -0.6965
| 3
| 2
| 20
| 86.18
|
|
O=S1(=O)CC2CC=NOC12
|
O=S1(=O)CC2CC=NOC21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)CC2CC=NOC21
| 161.182
| 35.2588
| -0.2368
| 4
| 0
| 17
| 55.73
|
CC(C)OC1=C(Cl)C=CN1
|
CC(C)Oc1[nH]ccc1Cl
| false
|
CC(C)CC1CCCC1C
|
c1cc[nH]c1
| 159.616
| 41.5667
| 2.4553
| 1
| 1
| 20
| 25.02
|
CN1CC(=C)C2CN2C1=S
|
C=C1CN(C)C(=S)N2CC12
| false
|
CC1CC(C)C2CC2C1C
|
C=C1CNC(=S)N2CC12
| 154.238
| 44.862
| 0.4571
| 1
| 0
| 20
| 6.25
|
CCN(C)S(=O)(=O)NOC
|
CCN(C)S(=O)(=O)NOC
| true
|
CCCC(C)(C)C(C)CC
| 168.218
| 37.3685
| -0.6661
| 3
| 1
| 22
| 58.64
|
|
NC1CC1C1=CC=C(N)S1
|
Nc1ccc(C2CC2N)s1
| false
|
CC1CCC(C2CC2C)C1
|
c1csc(C2CC2)c1
| 154.238
| 44.0648
| 1.1449
| 3
| 2
| 20
| 52.04
|
O=CCN1CC=CS1(=O)=O
|
O=CCN1CC=CS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=CCN1
| 161.182
| 35.6968
| -0.6556
| 3
| 0
| 17
| 54.45
|
CCN(NCC=O)C(N)=S
|
CCN(NCC=O)C(N)=S
| true
|
CCCCC(CC)C(C)C
| 161.23
| 43.2321
| -0.7446
| 3
| 2
| 21
| 58.36
|
|
C=CC1=CC(=CS1)C1CO1
|
C=Cc1cc(C2CO2)cs1
| false
|
CCC1CCC(C2CC2)C1
|
c1cc(C2CO2)cs1
| 152.218
| 43.103
| 2.4624
| 2
| 0
| 18
| 12.53
|
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