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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)(C)CC1=NC=CS1
|
CC(C)(C)Cc1nccs1
| false
|
CC(C)(C)CC1CCCC1
|
c1cscn1
| 155.266
| 45.273
| 2.7317
| 2
| 0
| 23
| 12.89
|
O=C1CCCS(=O)(=O)OC1
|
O=C1CCCS(=O)(=O)OC1
| true
|
CC1CCCC(C)(C)CC1
|
O=C1CCCS(=O)(=O)OC1
| 164.182
| 33.9798
| -0.3043
| 4
| 0
| 18
| 60.44
|
CCNC1=C(CO)SN=C1
|
CCNc1cnsc1CO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 158.226
| 42.2005
| 1.0672
| 4
| 2
| 20
| 45.15
|
C=CS(=O)(=O)C#CC1CC1
|
C=CS(=O)(=O)C#CC1CC1
| true
|
CCC(C)(C)CCC1CC1
|
C1CC1
| 156.206
| 39.6168
| 0.9156
| 2
| 0
| 18
| 34.14
|
O=S1(=O)NOCC(=C1)C#C
|
C#CC1=CS(=O)(=O)NOC1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCON1
| 159.166
| 34.9235
| -0.6319
| 3
| 1
| 15
| 55.4
|
CC(C)(O)C1=NSC=C1N
|
CC(C)(O)c1nscc1N
| false
|
CC1CCCC1C(C)(C)C
|
c1cnsc1
| 158.226
| 41.7712
| 0.9527
| 4
| 2
| 20
| 59.14
|
CC(C)CNC1=NSC=C1
|
CC(C)CNc1ccsn1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 156.254
| 45.4417
| 2.211
| 3
| 1
| 22
| 24.92
|
CC1CCCC1S(N)(=O)=O
|
CC1CCCC1S(N)(=O)=O
| true
|
CC1CCCC1C(C)(C)C
|
C1CCCC1
| 163.242
| 39.9102
| 0.4635
| 2
| 1
| 23
| 60.16
|
CC1=NC(NC=N)=C(C)S1
|
Cc1nc(NC=N)c(C)s1
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 155.226
| 43.9944
| 1.77891
| 3
| 2
| 19
| 48.77
|
CN(C1CCC1N)C(N)=S
|
CN(C(N)=S)C1CCC1N
| false
|
CC(C)C(C)C1CCC1C
|
C1CCC1
| 159.258
| 45.5458
| -0.3485
| 2
| 2
| 23
| 55.28
|
CNC(=S)NCC(N)C#C
|
C#CC(N)CNC(=S)NC
| false
|
CCC(C)CCC(C)CC
| 157.242
| 46.4688
| -0.9592
| 2
| 3
| 21
| 50.08
|
|
COC1=C(C)C(Cl)=C(C)N1
|
COc1[nH]c(C)c(Cl)c1C
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 159.616
| 41.8287
| 2.29354
| 1
| 1
| 20
| 25.02
|
CC1CC2=NSC=C2C1O
|
CC1Cc2nscc2C1O
| false
|
CC1CC2CCCC2C1C
|
c1snc2c1CCC2
| 155.222
| 39.9418
| 1.3687
| 3
| 1
| 19
| 33.12
|
CC1=NNC(=S)NCC1O
|
CC1=NNC(=S)NCC1O
| true
|
CC1CCC(C)C(C)CC1
|
S=C1NCCC=NN1
| 159.214
| 42.8522
| -0.7991
| 3
| 3
| 19
| 56.65
|
NC(=N)C1=C(NO)C=CS1
|
N=C(N)c1sccc1NO
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 157.198
| 40.7443
| 0.83327
| 4
| 4
| 17
| 82.13
|
NN1C(=N)SC=C1CC=C
|
C=CCc1csc(=N)n1N
| false
|
CCCC1CCC(C)C1C
|
N=c1[nH]ccs1
| 155.226
| 42.2151
| 0.47137
| 4
| 2
| 19
| 54.8
|
O=CN(C=O)C1=CSC=C1
|
O=CN(C=O)c1ccsc1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 155.178
| 38.926
| 0.8673
| 3
| 0
| 15
| 37.38
|
CC1C2NC2C2=C1SC=N2
|
CC1c2scnc2C2NC12
| false
|
CC1C2CCCC2C2CC12
|
c1nc2c(s1)CC1NC21
| 152.222
| 40.1937
| 1.2731
| 3
| 1
| 18
| 34.83
|
CCN(C=O)C(=S)N1CC1
|
CCN(C=O)C(=S)N1CC1
| true
|
CCC(CC)C(C)C1CC1
|
C1CN1
| 158.226
| 42.615
| 0.0652
| 2
| 0
| 20
| 23.32
|
CCC(C)(C=C)S(N)(=O)=O
|
C=CC(C)(CC)S(N)(=O)=O
| false
|
CCC(C)(CC)C(C)(C)C
| 163.242
| 42.0002
| 0.6296
| 2
| 1
| 23
| 60.16
|
|
NC1=C(Cl)C2=C(COC2)N1
|
Nc1[nH]c2c(c1Cl)COC2
| false
|
CC1CC2CCCC2C1C
|
c1cc2c([nH]1)COC2
| 158.588
| 38.7081
| 1.2805
| 2
| 2
| 17
| 51.04
|
N1C=CC=C1C1=CSN=N1
|
c1c[nH]c(-c2csnn2)c1
| false
|
C1CCC(C2CCCC2)C1
|
c1c[nH]c(-c2csnn2)c1
| 151.194
| 39.6957
| 1.5332
| 3
| 1
| 15
| 41.57
|
CC1C=CCC2=CSC=C12
|
CC1C=CCc2cscc21
| false
|
CC1CCCC2CCCC12
|
C1=CCc2cscc2C1
| 150.246
| 45.578
| 2.9639
| 1
| 0
| 20
| 0
|
CC1=CSC(=N)N1CC=O
|
Cc1csc(=N)n1CC=O
| false
|
CCCC1C(C)CCC1C
|
N=c1[nH]ccs1
| 156.21
| 38.9647
| 0.53639
| 4
| 1
| 18
| 45.85
|
NN1C2CC(NC1=S)C2O
|
NN1C(=S)NC2CC1C2O
| false
|
CC1CC2CC(C1C)C2C
|
S=C1NC2CC(C2)N1
| 159.214
| 39.9599
| -1.448
| 3
| 3
| 19
| 61.52
|
CCC1=C(SC(C)=N1)C=C
|
C=Cc1sc(C)nc1CC
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 153.25
| 46.32
| 2.65692
| 2
| 0
| 21
| 12.89
|
CC(O)CC1=C(N)N=CS1
|
CC(O)Cc1scnc1N
| false
|
CC(C)CC1CCCC1C
|
c1cscn1
| 158.226
| 41.9112
| 0.6486
| 4
| 2
| 20
| 59.14
|
ClC1=C2N=CC=NN2C=C1
|
Clc1ccn2nccnc12
| false
|
CC1CCC2CCCCC12
|
c1cc2nccnn2c1
| 153.572
| 37.997
| 1.3827
| 3
| 0
| 14
| 30.19
|
NCC1=CSC=C1CC=C
|
C=CCc1cscc1CN
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 153.25
| 46.1114
| 1.9353
| 2
| 1
| 21
| 26.02
|
NCC1OC1C1=NSC=N1
|
NCC1OC1c1ncsn1
| false
|
CCC1CC1C1CCCC1
|
c1nc(C2CO2)ns1
| 157.198
| 36.5774
| -0.0633
| 5
| 1
| 17
| 64.33
|
C=CC(C#N)C1=CSC=C1
|
C=CC(C#N)c1ccsc1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 149.218
| 42.87
| 2.54128
| 2
| 0
| 17
| 23.79
|
CC(C(O)C#N)S(C)(=O)=O
|
CC(C(O)C#N)S(C)(=O)=O
| true
|
CCC(C)C(C)C(C)(C)C
| 163.198
| 35.9256
| -0.69602
| 4
| 1
| 19
| 78.16
|
|
CC#CCC1=NNC(=O)S1
|
CC#CCc1n[nH]c(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ncs1
| 154.194
| 39.8887
| 0.3972
| 3
| 1
| 16
| 45.75
|
CC(=N)NS(=O)(=O)C=CN
|
CC(=N)NS(=O)(=O)C=CN
| true
|
CCCC(C)(C)CC(C)C
| 163.202
| 38.7836
| -0.66713
| 4
| 3
| 19
| 96.04
|
|
CC(C)C1=C(N)SC(N)=N1
|
CC(C)c1nc(N)sc1N
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cscn1
| 157.242
| 45.0278
| 1.4309
| 4
| 2
| 21
| 64.93
|
C#CC(C#N)C1=NSC=N1
|
C#CC(C#N)c1ncsn1
| false
|
CCC(CC)C1CCCC1
|
c1ncsn1
| 149.178
| 37.096
| 0.77848
| 4
| 0
| 13
| 49.57
|
CCC=CN(O)C(=S)NN
|
CCC=CN(O)C(=S)NN
| true
|
CCCCC(C)C(C)CC
| 161.23
| 42.9776
| 0.3495
| 3
| 3
| 21
| 61.52
|
|
CCC(C)(CN)S(O)(=O)=O
|
CCC(C)(CN)S(=O)(=O)O
| false
|
CCC(C)(CC)C(C)(C)C
| 167.23
| 39.299
| 0.0016
| 3
| 2
| 23
| 80.39
|
|
O=C1NSC2=C1C1CN2C1
|
O=c1[nH]sc2c1C1CN2C1
| false
|
CC1CCC2C3CC(C3)C12
|
O=c1[nH]sc2c1C1CN2C1
| 154.194
| 39.8937
| 0.3536
| 3
| 1
| 16
| 36.1
|
CN1CCC2=C1SC(N)=N2
|
CN1CCc2nc(N)sc21
| false
|
CC1CC2CCC(C)C2C1
|
c1nc2c(s1)NCC2
| 155.226
| 43.5004
| 0.7176
| 4
| 1
| 19
| 42.15
|
CCNC1=NN=C(CO)S1
|
CCNc1nnc(CO)s1
| false
|
CCCC1CCC(CC)C1
|
c1nncs1
| 159.214
| 39.9955
| 0.4622
| 5
| 2
| 19
| 58.04
|
CC1C(=CNS1(=O)=O)C#N
|
CC1C(C#N)=CNS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CC=CN1
| 158.182
| 35.2135
| -0.28462
| 3
| 1
| 16
| 69.96
|
CC1=C(Cl)C(C=C)=C(N)N1
|
C=Cc1c(N)[nH]c(C)c1Cl
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 156.616
| 45.0431
| 2.20172
| 1
| 2
| 19
| 41.81
|
O=S1(=O)C2COC1C1NC21
|
O=S1(=O)C2COC1C1NC12
| false
|
CC1(C)C2CCC1C1CC12
|
O=S1(=O)C2COC1C1NC12
| 161.182
| 33.1595
| -1.5199
| 4
| 1
| 17
| 65.31
|
C=CCC1=NS(=O)(=O)C=N1
|
C=CCC1=NS(=O)(=O)C=N1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)C=NC=N1
| 158.182
| 39.6608
| 0.3327
| 3
| 0
| 16
| 58.86
|
CCC=CC(=O)S(N)(=O)=O
|
CCC=CC(=O)S(N)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 163.198
| 37.5452
| -0.2323
| 3
| 1
| 19
| 77.23
|
|
CNCS(=O)(=O)C(O)C=C
|
C=CC(O)S(=O)(=O)CNC
| false
|
CCCC(C)(C)C(C)CC
| 165.214
| 39.0503
| -0.9175
| 4
| 2
| 21
| 66.4
|
|
O=C1SN2CC3CC3C2=C1
|
O=c1cc2n(s1)CC1CC21
| false
|
CC1CC2CC3CC3C2C1
|
O=c1cc2n(s1)CC1CC21
| 153.206
| 39.427
| 1.0269
| 3
| 0
| 17
| 22
|
CNC(=S)NCC(=C)C#N
|
C=C(C#N)CNC(=S)NC
| false
|
CCC(C)CCC(C)CC
| 155.226
| 44.4134
| 0.16008
| 2
| 2
| 19
| 47.85
|
|
NC1=NC2=C(NC=C2O)S1
|
Nc1nc2c(O)c[nH]c2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ncsc2[nH]1
| 155.182
| 40.0479
| 0.9122
| 4
| 3
| 15
| 74.93
|
CN1C(C#C)C(=C)NC1=S
|
C#CC1C(=C)NC(=S)N1C
| false
|
CCC1C(C)CC(C)C1C
|
C=C1CNC(=S)N1
| 152.222
| 45.2577
| 0.3218
| 1
| 1
| 18
| 15.27
|
CC1=C(Cl)C(=O)C=CN1N
|
Cc1c(Cl)c(=O)ccn1N
| false
|
CC1CCC(C)C(C)C1C
|
O=c1cc[nH]cc1
| 158.588
| 40.5994
| 0.52392
| 3
| 1
| 17
| 48.02
|
CC(C)(N1CC1)S(O)(=O)=O
|
CC(C)(N1CC1)S(=O)(=O)O
| false
|
CC(C)(C)C(C)(C)C1CC1
|
C1CN1
| 165.214
| 37.2006
| -0.0741
| 3
| 1
| 21
| 57.38
|
OCC(=C)C1=NC(O)=CS1
|
C=C(CO)c1nc(O)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 157.194
| 39.8986
| 0.8542
| 4
| 2
| 17
| 53.35
|
C(C1CNC1)C1=CN=NS1
|
c1nnsc1CC1CNC1
| false
|
C1CCC(CC2CCC2)C1
|
c1nnsc1CC1CNC1
| 155.226
| 39.9727
| 0.3
| 4
| 1
| 19
| 37.81
|
CNC1(CNC(N)=S)CC1
|
CNC1(CNC(N)=S)CC1
| true
|
CCC1(CCC(C)C)CC1
|
C1CC1
| 159.258
| 45.8128
| -0.4284
| 2
| 3
| 23
| 50.08
|
CC(N)C#CC1=NSC=N1
|
CC(N)C#Cc1ncsn1
| false
|
CC(C)CCC1CCCC1
|
c1ncsn1
| 153.21
| 40.4364
| 0.2368
| 4
| 1
| 17
| 51.8
|
CC1(CN1)C1CN1C(N)=S
|
CC1(C2CN2C(N)=S)CN1
| false
|
CC(C)C1CC1C1(C)CC1
|
C1NC1C1CN1
| 157.242
| 43.6871
| -0.7239
| 2
| 2
| 21
| 50.97
|
CONC(=S)N(C=C)C=C
|
C=CN(C=C)C(=S)NOC
| false
|
CCCC(C)C(CC)CC
| 158.226
| 44.9757
| 1.0113
| 2
| 1
| 20
| 24.5
|
|
CNC(=S)N(O)C(C)C#C
|
C#CC(C)N(O)C(=S)NC
| false
|
CCC(C)C(C)C(C)CC
| 158.226
| 43.5782
| 0.2036
| 2
| 2
| 20
| 35.5
|
|
CCC(C)NS(=O)(=O)C#N
|
CCC(C)NS(=O)(=O)C#N
| true
|
CCC(C)CC(C)(C)CC
| 162.214
| 37.4215
| 0.18538
| 3
| 1
| 20
| 69.96
|
|
CC(CCCO)S(N)(=O)=O
|
CC(CCCO)S(N)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 167.23
| 38.889
| -0.5641
| 3
| 2
| 23
| 80.39
|
|
NC1=CC(C#N)=C(Cl)C=N1
|
N#Cc1cc(N)ncc1Cl
| false
|
CCC1CC(C)CCC1C
|
c1ccncc1
| 153.572
| 38.3744
| 1.18888
| 3
| 1
| 14
| 62.7
|
CN=C1C=NSN1C(C)=O
|
CN=c1cnsn1C(C)=O
| false
|
CCC1CCCC1C(C)C
|
N=c1cns[nH]1
| 157.198
| 37.8915
| 0.1352
| 5
| 0
| 17
| 47.25
|
CNC1=CSC(=N1)[N+]([O-])=O
|
CNc1csc([N+](=O)[O-])n1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 159.17
| 38.3151
| 1.093
| 5
| 1
| 15
| 68.06
|
NC1=CN=C(S1)C(=C)C#N
|
C=C(C#N)c1ncc(N)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 151.194
| 41.1734
| 1.26208
| 4
| 1
| 15
| 62.7
|
NC1=C(SC(C=O)=C1)C#C
|
C#Cc1sc(C=O)cc1N
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 151.19
| 42.0539
| 1.1241
| 3
| 1
| 15
| 43.09
|
CNN=C1SNC(C)=C1O
|
CNN=c1s[nH]c(C)c1O
| false
|
CCCC1CCC(C)C1C
|
N=c1cc[nH]s1
| 159.214
| 39.6942
| 0.12532
| 4
| 3
| 19
| 60.41
|
NN1CC(NC1=S)=CC#C
|
C#CC=C1CN(N)C(=S)N1
| false
|
CCCC1CC(C)C(C)C1
|
C=C1CNC(=S)N1
| 153.21
| 43.5431
| -0.4327
| 2
| 2
| 17
| 41.29
|
CC#CCC1=CSC(C)=C1
|
CC#CCc1csc(C)c1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 150.246
| 46.21
| 2.62232
| 1
| 0
| 20
| 0
|
NC1=NSC=C1C(O)C=C
|
C=CC(O)c1csnc1N
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 156.21
| 41.6832
| 0.9447
| 4
| 2
| 18
| 59.14
|
OC1CC2=C(SC=C2)C=C1
|
OC1C=Cc2sccc2C1
| false
|
CC1CCC2CCCC2C1
|
C1=Cc2sccc2CC1
| 152.218
| 43.0638
| 1.6783
| 2
| 1
| 18
| 20.23
|
OS(=O)(=O)C1OC1CC#C
|
C#CCC1OC1S(=O)(=O)O
| false
|
CCCC1CC1C(C)(C)C
|
C1CO1
| 162.166
| 33.6596
| -0.3776
| 3
| 1
| 16
| 66.9
|
CC1NCC(C=O)S1(=O)=O
|
CC1NCC(C=O)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CCNC1
| 163.198
| 36.2365
| -1.0821
| 4
| 1
| 19
| 63.24
|
C=CC1=CCC2=C1SN=C2
|
C=CC1=CCc2cnsc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2sncc2C1
| 149.218
| 43.992
| 2.2686
| 2
| 0
| 17
| 12.89
|
CC1C2CC1NC(=S)NN2
|
CC1C2CC1NC(=S)NN2
| true
|
CC1CCC2CC(C1)C2C
|
S=C1NNC2CC(C2)N1
| 157.242
| 43.3621
| -0.2543
| 2
| 3
| 21
| 36.09
|
CNCC1=C(SC=N1)C#C
|
C#Cc1scnc1CNC
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 152.222
| 42.8127
| 0.8438
| 3
| 1
| 18
| 24.92
|
CC1C2CNS(=O)(=O)C1O2
|
CC1C2CNS(=O)(=O)C1O2
| true
|
CC1C2CCC(C)(C)C1C2
|
O=S1(=O)NCC2CC1O2
| 163.198
| 34.7475
| -0.7196
| 3
| 1
| 19
| 55.4
|
C1OC=CC2=CSN=C2O1
|
C1=Cc2csnc2OCO1
| false
|
C1CCC2CCCC2CC1
|
C1=Cc2csnc2OCO1
| 155.178
| 37.728
| 1.4803
| 4
| 0
| 15
| 31.35
|
NNS(=O)(=O)C=C(N)C=C
|
C=CC(N)=CS(=O)(=O)NN
| false
|
CCC(C)CC(C)(C)CC
| 163.202
| 38.7103
| -1.2344
| 4
| 3
| 19
| 98.21
|
|
CC1=C2OC=NN2C(=N)S1
|
Cc1sc(=N)n2ncoc12
| false
|
CC1CC(C)C2CCCC12
|
N=c1scc2ocnn12
| 155.182
| 35.9267
| 0.77669
| 5
| 1
| 15
| 54.29
|
CNC1=C(O)SC(C)=C1C
|
CNc1c(O)sc(C)c1C
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 157.238
| 45.0045
| 2.11224
| 3
| 2
| 21
| 32.26
|
CC1CC(C1)S(=O)(=O)NN
|
CC1CC(S(=O)(=O)NN)C1
| false
|
CCC(C)(C)C1CC(C)C1
|
C1CCC1
| 164.23
| 38.4289
| -0.422
| 3
| 2
| 22
| 72.19
|
CC(C)C1=C(C)OC=C1Cl
|
Cc1occ(Cl)c1C(C)C
| false
|
CC(C)C1C(C)CCC1C
|
c1ccoc1
| 158.628
| 42.544
| 3.36482
| 1
| 0
| 21
| 13.14
|
CCN1C=C(N)SC1=NC
|
CCn1cc(N)sc1=NC
| false
|
CCC1CC(C)CC1CC
|
N=c1[nH]ccs1
| 157.242
| 43.8824
| 0.6822
| 4
| 1
| 21
| 43.31
|
CCS(=O)(=O)C(C)N=CN
|
CCS(=O)(=O)C(C)N=CN
| true
|
CCCC(C)C(C)(C)CC
| 164.23
| 41.6022
| -0.2459
| 3
| 1
| 22
| 72.52
|
|
N=C1SNC2=C1C1CN1C2
|
N=c1s[nH]c2c1C1CN1C2
| false
|
CC1CCC2CC3CC3C12
|
N=c1s[nH]c2c1C1CN1C2
| 153.21
| 37.6754
| 0.42597
| 3
| 2
| 17
| 42.65
|
COC1=C(N=CS1)N(C)C
|
COc1scnc1N(C)C
| false
|
CCC1CCCC1C(C)C
|
c1cscn1
| 158.226
| 42.993
| 1.2177
| 4
| 0
| 20
| 25.36
|
COCS(=O)(=O)C=NN=C
|
C=NN=CS(=O)(=O)COC
| false
|
CCCCC(C)(C)CCC
| 164.186
| 38.8368
| -0.351
| 5
| 0
| 18
| 68.09
|
|
CC=COCC1=CN=NS1
|
CC=COCc1cnns1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 156.21
| 39.512
| 1.5883
| 4
| 0
| 18
| 35.01
|
CC1OC1CS(=O)(=O)C=O
|
CC1OC1CS(=O)(=O)C=O
| true
|
CCC(C)(C)CC1CC1C
|
C1CO1
| 164.182
| 34.8723
| -0.6213
| 4
| 0
| 18
| 63.74
|
CC1OC2=C(SN=N2)C1C
|
CC1Oc2nnsc2C1C
| false
|
CC1CC2CCCC2C1C
|
C1Cc2snnc2O1
| 156.21
| 38.414
| 1.4225
| 4
| 0
| 18
| 35.01
|
NCC=COC1=NSC=N1
|
NCC=COc1ncsn1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 157.198
| 38.7314
| 0.3893
| 5
| 1
| 17
| 61.03
|
C=C1NC(=S)NCCC=C1
|
C=C1C=CCCNC(=S)N1
| false
|
CC1CCCCCC(C)C1
|
C=C1C=CCCNC(=S)N1
| 154.238
| 46.6334
| 0.9241
| 1
| 2
| 20
| 24.06
|
CC1=NOC2=C1C(Cl)=CO2
|
Cc1noc2occ(Cl)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2cnoc2o1
| 157.556
| 36.022
| 2.38262
| 3
| 0
| 14
| 39.17
|
C1C2NC3=C(OC12)SC=C3
|
c1cc2c(s1)OC1CC1N2
| false
|
C1CC2CC3CC3CC2C1
|
c1cc2c(s1)OC1CC1N2
| 153.206
| 40.7627
| 1.6933
| 3
| 1
| 17
| 21.26
|
OC1=CC2=C(O1)C(Cl)=CN2
|
Oc1cc2[nH]cc(Cl)c2o1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2occc2[nH]1
| 157.556
| 37.2395
| 2.1199
| 2
| 2
| 14
| 49.16
|
CC1=NC(C)=C(S1)C1CO1
|
Cc1nc(C)c(C2CO2)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1ncc(C2CO2)s1
| 155.222
| 40.281
| 1.83124
| 3
| 0
| 19
| 25.42
|
CC(C#N)C1=CC(N)=CS1
|
CC(C#N)c1cc(N)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 152.222
| 42.7594
| 1.95738
| 3
| 1
| 18
| 49.81
|
CC(N)=C(C)S(=O)(=O)NO
|
CC(N)=C(C)S(=O)(=O)NO
| true
|
CCC(C)(C)C(C)C(C)C
| 166.202
| 36.4034
| -0.4949
| 4
| 3
| 20
| 92.42
|
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