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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=CC1=C2COCC2=NS1
|
O=Cc1snc2c1COC2
| false
|
CCC1CCC2CCCC12
|
c1snc2c1COC2
| 155.178
| 35.9945
| 0.9858
| 4
| 0
| 15
| 39.19
|
CC1=CC(=C(C)S1)[N+]([O-])=O
|
Cc1cc([N+](=O)[O-])c(C)s1
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 157.194
| 40.4474
| 2.27314
| 3
| 0
| 17
| 43.14
|
CC1=C2C(=O)OC2=C(N)S1
|
Cc1sc(N)c2c1C(=O)O2
| false
|
CC1CC(C)C2C(C)CC12
|
O=C1Oc2cscc21
| 155.178
| 38.4269
| 1.17132
| 4
| 1
| 15
| 52.32
|
CC1=CSC2=C1SC(=O)N2
|
Cc1csc2[nH]c(=O)sc12
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2sccc2s1
| 171.246
| 45.0597
| 1.95952
| 3
| 1
| 15
| 32.86
|
CN1C(=C)OC=NNC1=S
|
C=C1OC=NNC(=S)N1C
| false
|
CC1CCCCC(C)C1C
|
C=C1NC(=S)NN=CO1
| 157.198
| 42.2137
| 0.2374
| 3
| 1
| 17
| 36.86
|
CC1=CS(=O)(=O)NC1C#N
|
CC1=CS(=O)(=O)NC1C#N
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)C=CCN1
| 158.182
| 35.2135
| -0.28462
| 3
| 1
| 16
| 69.96
|
NCC1=NSC(=N1)C1CO1
|
NCc1nsc(C2CO2)n1
| false
|
CCC1CCC(C2CC2)C1
|
c1nsc(C2CO2)n1
| 157.198
| 36.4934
| 0.0681
| 5
| 1
| 17
| 64.33
|
CC1(C)CS(=O)(=O)C=CO1
|
CC1(C)CS(=O)(=O)C=CO1
| true
|
CC1(C)CCCC(C)(C)C1
|
O=S1(=O)C=COCC1
| 162.21
| 38.0908
| 0.6812
| 3
| 0
| 20
| 43.37
|
CC1C(=N)NS(=O)(=O)C1=C
|
C=C1C(C)C(=N)NS1(=O)=O
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1CC(=N)NS1(=O)=O
| 160.198
| 38.0862
| 0.04647
| 3
| 2
| 18
| 70.02
|
CC1(C)NC2=NSC(N)=C12
|
CC1(C)Nc2nsc(N)c21
| false
|
CC1CCC2CC(C)(C)C12
|
c1snc2c1CN2
| 155.226
| 43.1751
| 1.3859
| 4
| 2
| 19
| 50.94
|
CN=C1N(C)C=CC=C1Cl
|
CN=c1c(Cl)cccn1C
| false
|
CCC1C(C)CCCC1C
|
N=c1cccc[nH]1
| 156.616
| 41.91
| 1.209
| 2
| 0
| 19
| 17.29
|
C1COCC2=C(N1)N=NS2
|
C1COCc2snnc2N1
| false
|
C1CCC2CCCC2CC1
|
C1COCc2snnc2N1
| 157.198
| 38.0547
| 0.4802
| 5
| 1
| 17
| 47.04
|
CC#CC1=CSC(=C1)C#C
|
C#Cc1cc(C#CC)cs1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 146.214
| 44.806
| 2.1008
| 1
| 0
| 16
| 0
|
CC1(CO1)S(=O)(=O)CC=C
|
C=CCS(=O)(=O)C1(C)CO1
| false
|
CCCC(C)(C)C1(C)CC1
|
C1CO1
| 162.21
| 38.3408
| 0.3336
| 3
| 0
| 20
| 46.67
|
O=S1(=O)C=NC2=C1OC=N2
|
O=S1(=O)C=Nc2ncoc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)C=Nc2ncoc21
| 158.138
| 31.8408
| 0.1217
| 5
| 0
| 12
| 72.53
|
ClC1=CC=C(OC=C)C=C1
|
C=COc1ccc(Cl)cc1
| false
|
CCCC1CCC(C)CC1
|
c1ccccc1
| 154.596
| 42.277
| 2.8623
| 1
| 0
| 17
| 9.23
|
CC(=C)OC1=NC(=N)NS1
|
C=C(C)Oc1nc(=N)[nH]s1
| false
|
CC(C)CC1CCC(C)C1
|
N=c1ncs[nH]1
| 157.198
| 37.7614
| 0.86307
| 4
| 2
| 17
| 61.76
|
C=C1COS(=O)(=O)N1C=N
|
C=C1COS(=O)(=O)N1C=N
| true
|
CCC1C(C)CCC1(C)C
|
C=C1COS(=O)(=O)N1
| 162.17
| 34.6345
| -0.31583
| 4
| 1
| 16
| 70.46
|
OCC1=C(C=C)C(=O)SN1
|
C=Cc1c(CO)[nH]sc1=O
| false
|
CCC1CCC(C)C1CC
|
O=c1cc[nH]s1
| 157.194
| 40.9535
| 0.5717
| 3
| 2
| 17
| 53.09
|
OC1=CC(Cl)=CC(=O)N=C1
|
O=c1cc(Cl)cc(O)cn1
| false
|
CC1CCC(C)CC(C)C1
|
O=c1cccccn1
| 157.556
| 37.1818
| 0.8008
| 3
| 1
| 14
| 50.19
|
CC1=CC2=C(C1)C(N)=CS2
|
CC1=Cc2scc(N)c2C1
| false
|
CC1CC2CCC(C)C2C1
|
C1=Cc2sccc2C1
| 151.234
| 46.0864
| 2.2897
| 2
| 1
| 19
| 26.02
|
O=CC1=CC2=C(C1)C=NS2
|
O=CC1=Cc2sncc2C1
| false
|
CCC1CC2CCCC2C1
|
C1=Cc2sncc2C1
| 151.19
| 39.859
| 1.2815
| 3
| 0
| 15
| 29.96
|
CC1=CSC2=C1OC(O)=C2
|
Cc1csc2cc(O)oc12
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2sccc2o1
| 154.19
| 40.4928
| 2.50832
| 3
| 1
| 16
| 33.37
|
CNC1(C)CC2=CSC=C12
|
CNC1(C)Cc2cscc21
| false
|
CCC1(C)CC2CCCC21
|
c1scc2c1CC2
| 153.25
| 44.4347
| 1.7388
| 2
| 1
| 21
| 12.03
|
OCC=CC1CS(=O)(=O)O1
|
O=S1(=O)CC(C=CCO)O1
| false
|
CCCCC1CC(C)(C)C1
|
O=S1(=O)CCO1
| 164.182
| 34.8856
| -0.7365
| 4
| 1
| 18
| 63.6
|
CC1=CS(=O)(=O)C2CNC12
|
CC1=CS(=O)(=O)C2CNC12
| true
|
CC1CC(C)(C)C2CCC12
|
O=S1(=O)C=CC2NCC21
| 159.21
| 38.2555
| -0.341
| 3
| 1
| 19
| 46.17
|
C#CC1=C2SC=NN2C=C1
|
C#Cc1ccn2ncsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2scnn2c1
| 148.19
| 41.004
| 1.3771
| 3
| 0
| 14
| 17.3
|
CCNNS(=O)(=O)OCC
|
CCNNS(=O)(=O)OCC
| true
|
CCCCC(C)(C)CCC
| 168.218
| 37.3582
| -0.6182
| 4
| 2
| 22
| 67.43
|
|
NCC(=C)C(=C)S(N)(=O)=O
|
C=C(CN)C(=C)S(N)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 162.214
| 40.4416
| -0.6965
| 3
| 2
| 20
| 86.18
|
|
CN1CC(N)CONC1=S
|
CN1CC(N)CONC1=S
| true
|
CC1CCCC(C)C(C)C1
|
S=C1NCCCON1
| 161.23
| 42.2911
| -0.9348
| 3
| 2
| 21
| 50.52
|
CCCNN(C)C(=S)NC
|
CCCNN(C)C(=S)NC
| true
|
CCCCC(C)C(C)CC
| 161.274
| 47.7144
| 0.3371
| 2
| 2
| 25
| 27.3
|
|
S=C1NOCCCC=CN1
|
S=C1NC=CCCCON1
| false
|
CC1CCCCCCCC1
|
S=C1NC=CCCCON1
| 158.226
| 43.1954
| 0.6896
| 2
| 2
| 20
| 33.29
|
CC1NC1CNS(C)(=O)=O
|
CC1NC1CNS(C)(=O)=O
| true
|
CC1CC1CCC(C)(C)C
|
C1CN1
| 164.23
| 39.2322
| -1.1041
| 3
| 2
| 22
| 68.11
|
CC1NCC2=C1C(Cl)=CN2
|
CC1NCc2[nH]cc(Cl)c21
| false
|
CC1CCC2CCC(C)C12
|
c1cc2c([nH]1)CNC2
| 156.616
| 41.0574
| 1.8323
| 1
| 2
| 19
| 27.82
|
CC1CC(=C)NC(=S)NO1
|
C=C1CC(C)ONC(=S)N1
| false
|
CC1CCC(C)CC(C)C1
|
C=C1CCONC(=S)N1
| 158.226
| 43.1734
| 0.688
| 2
| 2
| 20
| 33.29
|
CN(C)C(=S)NOCC#C
|
C#CCONC(=S)N(C)C
| false
|
CCCCCC(C)C(C)C
| 158.226
| 44.2057
| -0.0127
| 2
| 1
| 20
| 24.5
|
|
CS(=O)(=O)C1=CC2CC1O2
|
CS(=O)(=O)C1=CC2CC1O2
| true
|
CC(C)(C)C1CC2CC1C2
|
C1=CC2CC1O2
| 160.194
| 36.2048
| 0.086
| 3
| 0
| 18
| 43.37
|
CN1CCN(CC=C)C1=S
|
C=CCN1CCN(C)C1=S
| false
|
CCCC1CCC(C)C1C
|
S=C1NCCN1
| 156.254
| 46.998
| 0.7047
| 1
| 0
| 22
| 6.48
|
CC1=C(NC(N)=S)C=CC1
|
CC1=C(NC(N)=S)C=CC1
| true
|
CC(C)CC1CCCC1C
|
C1=CCC=C1
| 154.238
| 46.3781
| 1.0535
| 1
| 2
| 20
| 38.05
|
NCCOS(=O)(=O)C1CN1
|
NCCOS(=O)(=O)C1CN1
| true
|
CCCCC(C)(C)C1CC1
|
C1CN1
| 166.202
| 35.7169
| -1.7792
| 5
| 2
| 20
| 91.33
|
CC(C)=C(C#N)S(N)(=O)=O
|
CC(C)=C(C#N)S(N)(=O)=O
| true
|
CCC(C(C)C)C(C)(C)C
| 160.198
| 37.0942
| 0.09238
| 3
| 1
| 18
| 83.95
|
|
CC(C)(CN)C1=CSC=C1
|
CC(C)(CN)c1ccsc1
| false
|
CCC(C)(C)C1CCCC1
|
c1ccsc1
| 155.266
| 46.3994
| 1.9844
| 2
| 1
| 23
| 26.02
|
O=S1(=O)CNC2(CNC2)C1
|
O=S1(=O)CNC2(CNC2)C1
| true
|
CC1(C)CCC2(CCC2)C1
|
O=S1(=O)CNC2(CNC2)C1
| 162.214
| 37.3902
| -1.6961
| 4
| 2
| 20
| 58.2
|
CC1CC=NNCS1(=O)=O
|
CC1CC=NNCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)CCC=NNC1
| 162.214
| 39.4935
| -0.2737
| 4
| 1
| 20
| 58.53
|
CCC(N)CN(C)C(N)=S
|
CCC(N)CN(C)C(N)=S
| true
|
CCC(C)CC(C)C(C)C
| 161.274
| 47.6818
| -0.1009
| 2
| 2
| 25
| 55.28
|
|
CN1C(C#C)C2=CSC=C12
|
C#CC1c2cscc2N1C
| false
|
CCC1C(C)C2CCCC12
|
c1scc2c1CN2
| 149.218
| 44.296
| 1.8722
| 2
| 0
| 17
| 3.24
|
CCC1CCNN1C(N)=S
|
CCC1CCNN1C(N)=S
| true
|
CCC1CCCC1C(C)C
|
C1CNNC1
| 159.258
| 45.3231
| 0.2189
| 2
| 2
| 23
| 41.29
|
NC(=S)N1C2CCC(=O)C12
|
NC(=S)N1C2CCC(=O)C21
| false
|
CC(C)C1C2CCC(C)C21
|
O=C1CCC2NC12
| 156.21
| 40.4414
| -0.3543
| 2
| 1
| 18
| 46.1
|
CN=C1NC(=S)NCC1C
|
CN=C1NC(=S)NCC1C
| true
|
CCC1CC(C)CCC1C
|
N=C1CCNC(=S)N1
| 157.242
| 46.2594
| 0.1285
| 2
| 2
| 21
| 36.42
|
O=CC1=NSC2=C1C=CC2
|
O=Cc1nsc2c1C=CC2
| false
|
CCC1CCC2CCCC12
|
C1=Cc2cnsc2C1
| 151.19
| 40.2395
| 1.5249
| 3
| 0
| 15
| 29.96
|
COC1=NSC(=C1)[N+]([O-])=O
|
COc1cc([N+](=O)[O-])sn1
| false
|
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 160.154
| 35.3204
| 1.0599
| 5
| 0
| 14
| 65.26
|
CC1=C(CC#C)NC(=N)S1
|
C#CCc1[nH]c(=N)sc1C
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH]ccs1
| 152.222
| 41.7984
| 1.03979
| 2
| 2
| 18
| 39.64
|
C=CC1=NC(=NS1)C1CN1
|
C=Cc1nc(C2CN2)ns1
| false
|
CCC1CCC(C2CC2)C1
|
c1nc(C2CN2)ns1
| 153.21
| 40.7437
| 0.8254
| 4
| 1
| 17
| 47.72
|
N=C1C=CSN1NCC=O
|
N=c1ccsn1NCC=O
| false
|
CCCCC1CCCC1C
|
N=c1ccs[nH]1
| 157.198
| 38.4554
| -0.22853
| 5
| 2
| 17
| 57.88
|
CN1C=NCC2CN2C1=S
|
CN1C=NCC2CN2C1=S
| true
|
CC1CCCC2CC2C1C
|
S=C1NC=NCC2CN12
| 155.226
| 44.214
| -0.0708
| 2
| 0
| 19
| 18.61
|
NCCCC1=C(Cl)C=NS1
|
NCCCc1sncc1Cl
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 176.672
| 44.4994
| 1.6878
| 3
| 1
| 19
| 38.91
|
CC1=CC(=CC=C1Cl)C#C
|
C#Cc1ccc(Cl)c(C)c1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccccc1
| 150.608
| 44.124
| 2.62972
| 0
| 0
| 17
| 0
|
NC1=C2C=CCOC2=CS1
|
Nc1scc2c1C=CCO2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2cscc2OC1
| 153.206
| 43.2604
| 1.7359
| 3
| 1
| 17
| 35.25
|
NC1=C2CCN2C(N)=C1Cl
|
Nc1c(Cl)c(N)n2c1CC2
| false
|
CC1C(C)C2CCC2C1C
|
c1cc2n(c1)CC2
| 157.604
| 41.9708
| 0.862
| 3
| 2
| 18
| 56.97
|
CC1NC(=S)N2C=NC=C12
|
CC1NC(=S)n2cncc21
| false
|
CC1CC(C)C2CCCC12
|
S=C1NCc2cncn21
| 153.21
| 41.7737
| 0.6803
| 3
| 1
| 17
| 29.85
|
NCC1=NN=C(S1)[N+]([O-])=O
|
NCc1nnc([N+](=O)[O-])s1
| false
|
CCC1CCC(C(C)C)C1
|
c1nncs1
| 160.158
| 34.4548
| -0.095
| 6
| 1
| 14
| 94.94
|
O=CC1=NC(=CS1)C1CN1
|
O=Cc1nc(C2CN2)cs1
| false
|
CCC1CCC(C2CC2)C1
|
c1nc(C2CN2)cs1
| 154.194
| 38.2452
| 0.5999
| 4
| 1
| 16
| 51.9
|
CN1CC=CC(=C)S1(=O)=O
|
C=C1C=CCN(C)S1(=O)=O
| false
|
CC1CCCC(C)C1(C)C
|
C=C1C=CCNS1(=O)=O
| 159.21
| 39.8298
| 0.3315
| 2
| 0
| 19
| 37.38
|
CC1=NC=C(S1)C1(C)CC1
|
Cc1ncc(C2(C)CC2)s1
| false
|
CC1CCC(C2(C)CC2)C1
|
c1ncc(C2CC2)s1
| 153.25
| 43.437
| 2.50302
| 2
| 0
| 21
| 12.89
|
CNN1SC(=O)C=C1NC
|
CNc1cc(=O)sn1NC
| false
|
CCC1CC(C)CC1CC
|
O=c1cc[nH]s1
| 159.214
| 43.4104
| 0.1248
| 5
| 2
| 19
| 46.06
|
CN(C)C1=C(Cl)C(N)=NO1
|
CN(C)c1onc(N)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1cnoc1
| 161.592
| 40.2524
| 0.9762
| 4
| 1
| 18
| 55.29
|
C=CCC1=C2CNC2=CS1
|
C=CCc1scc2c1CN2
| false
|
CCCC1CCC2CCC12
|
c1scc2c1CN2
| 151.234
| 45.5467
| 2.4021
| 2
| 1
| 19
| 12.03
|
CC1=C(C=O)C(=CS1)C#C
|
C#Cc1csc(C)c1C=O
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 150.202
| 42.3785
| 1.85032
| 2
| 0
| 16
| 17.07
|
OC1=COC(CC=C)=C1Cl
|
C=CCc1occ(O)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccoc1
| 158.584
| 39.2838
| 2.3671
| 2
| 1
| 17
| 33.37
|
NC12CC1S(=O)(=O)N(O)C2
|
NC12CC1S(=O)(=O)N(O)C2
| true
|
CC1CC2(C)CC2C1(C)C
|
O=S1(=O)NCC2CC21
| 164.186
| 32.7357
| -1.5092
| 4
| 2
| 18
| 83.63
|
CCC=COC1=CC=NS1
|
CCC=COc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 155.222
| 42.173
| 2.4456
| 3
| 0
| 19
| 22.12
|
CC1(C)CC(=N)NS1(=O)=O
|
CC1(C)CC(=N)NS1(=O)=O
| true
|
CC1CC(C)(C)C(C)(C)C1
|
N=C1CCS(=O)(=O)N1
| 162.214
| 38.4782
| 0.06537
| 3
| 2
| 20
| 70.02
|
C=CN1CC=NNS1(=O)=O
|
C=CN1CC=NNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)NCC=NN1
| 161.186
| 37.4505
| -0.7343
| 3
| 1
| 17
| 61.77
|
COC12CC(C1)CS2(=O)=O
|
COC12CC(C1)CS2(=O)=O
| true
|
CCC12CC(CC1(C)C)C2
|
O=S1(=O)CC2CC1C2
| 162.21
| 36.2508
| 0.1675
| 3
| 0
| 20
| 43.37
|
CC1(C)CON(C1)C(N)=S
|
CC1(C)CON(C(N)=S)C1
| false
|
CC(C)C1CCC(C)(C)C1
|
C1CNOC1
| 160.242
| 43.2244
| 0.5034
| 2
| 1
| 22
| 38.49
|
CC1=CC=C(Cl)C=C1CO
|
Cc1ccc(Cl)cc1CO
| false
|
CCC1CC(C)CCC1C
|
c1ccccc1
| 156.612
| 42.1118
| 2.14072
| 1
| 1
| 19
| 20.23
|
CC#CC1=NC(C=C)=NS1
|
C=Cc1nsc(C#CC)n1
| false
|
CCCC1CCC(CC)C1
|
c1ncsn1
| 150.206
| 42.552
| 1.5525
| 3
| 0
| 16
| 25.78
|
S=C1NOCC2C=CCN12
|
S=C1NOCC2C=CCN12
| true
|
CC1CCCC2CCCC12
|
S=C1NOCC2C=CCN12
| 156.21
| 41.3197
| 0.0465
| 2
| 1
| 18
| 24.5
|
CC1=CCN(C1)S(C)(=O)=O
|
CC1=CCN(S(C)(=O)=O)C1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1=CCNC1
| 161.226
| 40.1738
| 0.2079
| 2
| 0
| 21
| 37.38
|
CC1CNC(=O)N1C(N)=S
|
CC1CNC(=O)N1C(N)=S
| true
|
CC(C)C1C(C)CCC1C
|
O=C1NCCN1
| 159.214
| 41.4851
| -0.3563
| 2
| 2
| 19
| 58.36
|
CN1SC(C=C1C=C)=NN
|
C=Cc1cc(=NN)sn1C
| false
|
CCC1CC(C)C(CC)C1
|
N=c1cc[nH]s1
| 155.226
| 43.1314
| 0.504
| 4
| 1
| 19
| 43.31
|
CC(=C)CC1=C(N)N=CS1
|
C=C(C)Cc1scnc1N
| false
|
CC(C)CC1CCCC1C
|
c1cscn1
| 154.238
| 45.0444
| 1.8439
| 3
| 1
| 20
| 38.91
|
CC(C)N1SC(O)=CC1=O
|
CC(C)n1sc(O)cc1=O
| false
|
CC1CC(C)C(C(C)C)C1
|
O=c1ccs[nH]1
| 159.21
| 40.6288
| 1.1963
| 4
| 1
| 19
| 42.23
|
CC1(CCC1)C1=CSN=C1
|
CC1(c2cnsc2)CCC1
| false
|
CC1(C2CCCC2)CCC1
|
c1nscc1C1CCC1
| 153.25
| 43.317
| 2.5847
| 2
| 0
| 21
| 12.89
|
CC1NS(=O)(=O)CC1C#C
|
C#CC1CS(=O)(=O)NC1C
| false
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)CCCN1
| 159.21
| 38.7075
| -0.4427
| 2
| 1
| 19
| 46.17
|
CS(=O)(=O)C1(O)CCNC1
|
CS(=O)(=O)C1(O)CCNC1
| true
|
CC(C)(C)C1(C)CCCC1
|
C1CCNC1
| 165.214
| 37.2803
| -1.2871
| 4
| 2
| 21
| 66.4
|
O=S1(=O)NCC2=CC=CC12
|
O=S1(=O)NCC2=CC=CC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)NCC2=CC=CC21
| 157.194
| 37.9335
| -0.2158
| 2
| 1
| 17
| 46.17
|
NCCC=CC1=CSN=C1
|
NCCC=Cc1cnsc1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 154.238
| 44.8194
| 1.5051
| 3
| 1
| 20
| 38.91
|
O=S1(=O)NCC2=C1CC=C2
|
O=S1(=O)NCC2=C1CC=C2
| true
|
CC1(C)CCC2CCCC21
|
O=S1(=O)NCC2=C1CC=C2
| 157.194
| 37.7055
| 0.1334
| 2
| 1
| 17
| 46.17
|
CCC1(N)CCOS1(=O)=O
|
CCC1(N)CCOS1(=O)=O
| true
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CCCO1
| 165.214
| 36.6982
| -0.1985
| 4
| 1
| 21
| 69.39
|
OC1C2CNC1S(=O)(=O)C2
|
O=S1(=O)CC2CNC1C2O
| false
|
CC1C2CCC1C(C)(C)C2
|
O=S1(=O)CC2CNC1C2
| 163.198
| 35.0743
| -1.6788
| 4
| 2
| 19
| 66.4
|
COCCS(=O)(=O)C1CN1
|
COCCS(=O)(=O)C1CN1
| true
|
CCCCC(C)(C)C1CC1
|
C1CN1
| 165.214
| 37.4535
| -1.0231
| 4
| 1
| 21
| 65.31
|
CC1=C(N)N=C(CC=O)S1
|
Cc1sc(CC=O)nc1N
| false
|
CCCC1CC(C)C(C)C1
|
c1cscn1
| 156.21
| 41.0314
| 0.77512
| 4
| 1
| 18
| 55.98
|
CNC1CCOCS1(=O)=O
|
CNC1CCOCS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CCCOC1
| 165.214
| 37.2035
| -0.6755
| 4
| 1
| 21
| 55.4
|
ON1C=NSC1=NCC=C
|
C=CCN=c1sncn1O
| false
|
CCCCC1CCCC1C
|
N=c1[nH]cns1
| 157.198
| 37.9155
| 0.2686
| 5
| 1
| 17
| 50.41
|
C#CC1=CSC(=N1)C1CC1
|
C#Cc1csc(C2CC2)n1
| false
|
CCC1CCC(C2CC2)C1
|
c1csc(C2CC2)n1
| 149.218
| 42.024
| 2.0018
| 2
| 0
| 17
| 12.89
|
NC1=NC2=C(N1)OC=C2Cl
|
Nc1nc2c(Cl)coc2[nH]1
| false
|
CC1CC2CCC(C)C2C1
|
c1nc2ccoc2[nH]1
| 157.56
| 37.7821
| 1.3915
| 3
| 2
| 14
| 67.84
|
CC1=CN(CC=O)C(=O)S1
|
Cc1cn(CC=O)c(=O)s1
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 157.194
| 39.38
| 0.41712
| 4
| 0
| 17
| 39.07
|
CC(N)C(C)C1=CSC=C1
|
CC(N)C(C)c1ccsc1
| false
|
CC(C)C(C)C1CCCC1
|
c1ccsc1
| 155.266
| 46.3834
| 2.1988
| 2
| 1
| 23
| 26.02
|
CN=C1NC(=O)SN1C=C
|
C=Cn1sc(=O)[nH]c1=NC
| false
|
CCC1CC(C)CC1CC
|
N=c1[nH]sc(=O)[nH]1
| 157.198
| 40.8037
| -0.1311
| 4
| 1
| 17
| 50.15
|
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