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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
COC1=NC(C=C)=C(N)S1
|
C=Cc1nc(OC)sc1N
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 156.21
| 43.1694
| 1.3769
| 4
| 1
| 18
| 48.14
|
CN(C=O)N1CS(=O)(=O)C1
|
CN(C=O)N1CS(=O)(=O)C1
| true
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CNC1
| 164.186
| 34.3198
| -1.365
| 4
| 0
| 18
| 57.69
|
CC1=CSC(NC=O)=C1C
|
Cc1csc(NC=O)c1C
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 155.222
| 43.4797
| 1.93324
| 2
| 1
| 19
| 29.1
|
O=CCCCC1=NC=CS1
|
O=CCCCc1nccs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 155.222
| 41.116
| 1.6647
| 3
| 0
| 19
| 29.96
|
OCC1NC1C1=NSC=N1
|
OCC1NC1c1ncsn1
| false
|
CCC1CC1C1CCCC1
|
c1nc(C2CN2)ns1
| 157.198
| 36.6595
| -0.4567
| 5
| 2
| 17
| 67.95
|
CN=C1SNC2=C1SC=C2
|
CN=c1s[nH]c2ccsc12
| false
|
CCC1CCC2CCCC12
|
N=c1s[nH]c2ccsc12
| 170.262
| 45.5397
| 1.8214
| 3
| 1
| 16
| 28.15
|
NCC(=C)C1=CC(Cl)=CO1
|
C=C(CN)c1cc(Cl)co1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccoc1
| 157.6
| 41.8064
| 1.9049
| 2
| 1
| 18
| 39.16
|
CNS(=O)(=O)C#CC#CC
|
CC#CC#CS(=O)(=O)NC
| false
|
CCCCCC(C)(C)CC
| 157.194
| 39.2055
| -0.4802
| 2
| 1
| 17
| 46.17
|
|
O1C=CC2=CSN=C2N=C1
|
C1=Cc2csnc2N=CO1
| false
|
C1CCC2CCCC2CC1
|
C1=Cc2csnc2N=CO1
| 152.178
| 40.385
| 1.8038
| 4
| 0
| 14
| 34.48
|
CC1CC1N(N)S(N)(=O)=O
|
CC1CC1N(N)S(N)(=O)=O
| true
|
CC1CC1C(C)C(C)(C)C
|
C1CC1
| 165.218
| 36.7026
| -1.226
| 3
| 2
| 21
| 89.42
|
CC1NCC1NC(=S)NO
|
CC1NCC1NC(=S)NO
| true
|
CCC(C)CC1CCC1C
|
C1CNC1
| 161.23
| 41.9086
| -0.8
| 3
| 4
| 21
| 56.32
|
CCC1CC(C=C)S1(=O)=O
|
C=CC1CC(CC)S1(=O)=O
| false
|
CCC1CC(CC)C1(C)C
|
O=S1(=O)CCC1
| 160.238
| 41.6008
| 1.1381
| 2
| 0
| 22
| 34.14
|
CCN=C1SC(C)=CN1C
|
CCN=c1sc(C)cn1C
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH]ccs1
| 156.254
| 44.131
| 1.31562
| 3
| 0
| 22
| 17.29
|
CN1CC(O)(CN)S1(=O)=O
|
CN1CC(O)(CN)S1(=O)=O
| true
|
CCC1(C)CC(C)C1(C)C
|
O=S1(=O)CCN1
| 166.202
| 35.554
| -2.0911
| 4
| 2
| 20
| 83.63
|
OC1=C(SN=C1)C#CC=C
|
C=CC#Cc1sncc1O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 151.19
| 40.8538
| 1.3862
| 3
| 1
| 15
| 33.12
|
CC=CCC=CS(N)(=O)=O
|
CC=CCC=CS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 161.226
| 41.6782
| 0.7548
| 2
| 1
| 21
| 60.16
|
|
CCN=C(NC(N)=S)C=C
|
C=CC(=NCC)NC(N)=S
| false
|
CCCC(CC)CC(C)C
| 157.242
| 48.0941
| 0.424
| 2
| 2
| 21
| 50.41
|
|
NC1=C(Cl)C=C2OC=CN12
|
Nc1c(Cl)cc2occn12
| false
|
CC1CC2CCCC2C1C
|
c1cc2occn2c1
| 156.572
| 39.0854
| 1.7679
| 3
| 1
| 15
| 43.57
|
C=CC12CC(OC1)S2(=O)=O
|
C=CC12COC(C1)S2(=O)=O
| false
|
CCC12CCC(C1)C2(C)C
|
O=S1(=O)C2COC1C2
| 160.194
| 36.2048
| 0.086
| 3
| 0
| 18
| 43.37
|
O=S1(=O)NCC=CCCO1
|
O=S1(=O)NCC=CCCO1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)NCC=CCCO1
| 163.198
| 36.6315
| -0.2027
| 3
| 1
| 19
| 55.4
|
CC1CC(O)C2=C1C=CS2
|
CC1CC(O)c2sccc21
| false
|
CC1CC(C)C2CCCC12
|
c1cc2c(s1)CCC2
| 154.234
| 42.3108
| 2.2887
| 2
| 1
| 20
| 20.23
|
NC1=CSC2=C1CC1CC21
|
Nc1csc2c1CC1CC21
| false
|
CC1CCC2C1CC1CC12
|
c1cc2c(s1)C1CC1C2
| 151.234
| 43.2834
| 1.9899
| 2
| 1
| 19
| 26.02
|
CNN=C1NC(=CS1)C#C
|
C#Cc1csc(=NNC)[nH]1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]ccs1
| 153.21
| 41.2274
| 0.0926
| 3
| 2
| 17
| 40.18
|
NCC1=C(CC=C)SN=N1
|
C=CCc1snnc1CN
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 155.226
| 41.7014
| 0.7253
| 4
| 1
| 19
| 51.8
|
NCC1(CS(=O)(=O)N1)C=C
|
C=CC1(CN)CS(=O)(=O)N1
| false
|
CCC1(CC)CC(C)(C)C1
|
O=S1(=O)CCN1
| 162.214
| 38.9049
| -1.1971
| 3
| 2
| 20
| 72.19
|
OCC1=C(CC#C)SC=N1
|
C#CCc1scnc1CO
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 153.206
| 40.5738
| 0.8111
| 3
| 1
| 17
| 33.12
|
O=C1C=NSN1NCC#C
|
C#CCNn1sncc1=O
| false
|
CCCCC1CCCC1C
|
O=c1cns[nH]1
| 155.182
| 39.4347
| -0.5185
| 5
| 1
| 15
| 46.92
|
CC#CC(N)C1=CSN=C1
|
CC#CC(N)c1cnsc1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 152.222
| 42.4924
| 1.1662
| 3
| 1
| 18
| 38.91
|
CC(=C)CNC(=S)N1CC1
|
C=C(C)CNC(=S)N1CC1
| false
|
CC(C)CCC(C)C1CC1
|
C1CN1
| 156.254
| 46.9877
| 0.7526
| 1
| 1
| 22
| 15.04
|
CC#CC1=CC(C)=C(N)S1
|
CC#Cc1cc(C)c(N)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 151.234
| 46.0204
| 2.01012
| 2
| 1
| 19
| 26.02
|
COCC1=C(SN=C1)C#N
|
COCc1cnsc1C#N
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 154.194
| 37.542
| 1.16118
| 4
| 0
| 16
| 45.91
|
CC(C)NC1=CNC=C1Cl
|
CC(C)Nc1c[nH]cc1Cl
| false
|
CC(C)CC1CCCC1C
|
c1cc[nH]c1
| 158.632
| 44.5614
| 2.4884
| 1
| 2
| 21
| 27.82
|
C=CCS(=O)(=O)C(=O)C=C
|
C=CCS(=O)(=O)C(=O)C=C
| true
|
CCCC(C)(C)C(C)CC
| 160.194
| 39.1878
| 0.2998
| 3
| 0
| 18
| 51.21
|
|
C=CC1CN2SC=NC2=N1
|
C=CC1CN2SC=NC2=N1
| true
|
CCC1CC2CCCC2C1
|
C1=NC2=NCCN2S1
| 153.21
| 44.209
| 0.9027
| 4
| 0
| 17
| 27.96
|
OC1=C2SC(=N)NN2C=C1
|
N=c1[nH]n2ccc(O)c2s1
| false
|
CC1CC2CCC(C)C2C1
|
N=c1[nH]n2cccc2s1
| 155.182
| 37.1442
| 0.51397
| 4
| 3
| 15
| 64.28
|
CC(C)=NOS(=O)(=O)CN
|
CC(C)=NOS(=O)(=O)CN
| true
|
CCC(C)(C)CCC(C)C
| 166.202
| 37.8422
| -0.3552
| 5
| 1
| 20
| 81.75
|
|
COCS(=O)(=O)CC=CC
|
CC=CCS(=O)(=O)COC
| false
|
CCCCC(C)(C)CCC
| 164.226
| 40.4768
| 0.5812
| 3
| 0
| 22
| 43.37
|
|
CCC1ONS(=O)(=O)C1N
|
CCC1ONS(=O)(=O)C1N
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CCON1
| 166.202
| 35.1949
| -1.0856
| 4
| 2
| 20
| 81.42
|
CN(C)C1=C(N)SNC1=O
|
CN(C)c1c(N)s[nH]c1=O
| false
|
CC(C)C1C(C)CCC1C
|
O=c1ccs[nH]1
| 159.214
| 43.6791
| 0.0846
| 4
| 2
| 19
| 62.12
|
NN=CCC1=C(O)C=NS1
|
NN=CCc1sncc1O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 157.198
| 40.1622
| 0.3357
| 5
| 2
| 17
| 71.5
|
CS(=O)(=O)CNCCCO
|
CS(=O)(=O)CNCCCO
| true
|
CCCCCCC(C)(C)C
| 167.23
| 39.4163
| -1.0395
| 4
| 2
| 23
| 66.4
|
|
OC1CN2CC2CS1(=O)=O
|
O=S1(=O)CC2CN2CC1O
| false
|
CC1CC2CC2CC1(C)C
|
O=S1(=O)CCN2CC2C1
| 163.198
| 35.1546
| -1.5826
| 4
| 1
| 19
| 57.38
|
CCC1=NSC=C1C(C)=O
|
CCc1nscc1C(C)=O
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 155.222
| 41.4965
| 1.9081
| 3
| 0
| 19
| 29.96
|
CCC1=CSC(=C1)N1CC1
|
CCc1csc(N2CC2)c1
| false
|
CCC1CCC(C2CC2)C1
|
c1csc(N2CC2)c1
| 153.25
| 45.91
| 2.1305
| 2
| 0
| 21
| 3.01
|
OC1=C2NN=CN2C=C1Cl
|
Oc1c(Cl)cn2cn[nH]c12
| false
|
CC1CC2CCCC2C1C
|
c1cc2[nH]ncn2c1
| 157.56
| 36.2175
| 1.0214
| 3
| 2
| 14
| 53.32
|
COC(C)C1=NSC=C1N
|
COC(C)c1nscc1N
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 158.226
| 41.9504
| 1.4327
| 4
| 1
| 20
| 48.14
|
CC1=C(C)CS(=O)(=O)CC1
|
CC1=C(C)CS(=O)(=O)CC1
| true
|
CC1CCC(C)(C)CC1C
|
O=S1(=O)CC=CCC1
| 160.238
| 41.6448
| 1.1413
| 2
| 0
| 22
| 34.14
|
CNS(=O)(=O)C(O)C#CC
|
CC#CC(O)S(=O)(=O)NC
| false
|
CCCC(C)C(C)(C)CC
| 163.198
| 37.4363
| -1.1227
| 3
| 2
| 19
| 66.4
|
|
NC1C2CC3=C(N=CS3)C12
|
NC1C2Cc3scnc3C12
| false
|
CC1C2CC3CCCC3C12
|
c1nc2c(s1)CC1CC21
| 152.222
| 40.0244
| 0.7399
| 3
| 1
| 18
| 38.91
|
CC1=CSC(CC=O)=C1N
|
Cc1csc(CC=O)c1N
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 155.222
| 43.2364
| 1.38012
| 3
| 1
| 19
| 43.09
|
NCC1ONC(=S)NC=C1
|
NCC1C=CNC(=S)NO1
| false
|
CCC1CCCC(C)CC1
|
S=C1NC=CCON1
| 159.214
| 41.9368
| -0.7633
| 3
| 3
| 19
| 59.31
|
CNC1=COC2=C1SN=C2
|
CNc1coc2cnsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2sncc2o1
| 154.194
| 41.4327
| 1.931
| 4
| 1
| 16
| 38.06
|
OC1C2NC2CCS1(=O)=O
|
O=S1(=O)CCC2NC2C1O
| false
|
CC1C2CC2CCC1(C)C
|
O=S1(=O)CCC2NC2C1
| 163.198
| 35.1223
| -1.5363
| 4
| 2
| 19
| 76.31
|
O=S1(=O)CC=CC2CN2N1
|
O=S1(=O)CC=CC2CN2N1
| true
|
CC1(C)CCCC2CC2C1
|
O=S1(=O)CC=CC2CN2N1
| 160.198
| 36.5565
| -0.9252
| 3
| 1
| 18
| 49.18
|
OC1=C2N=CC(=C)C2=CS1
|
C=C1C=Nc2c1csc2O
| false
|
CC1CCC2C(C)CCC12
|
C=C1C=Nc2cscc21
| 151.19
| 43.1698
| 2.1828
| 3
| 1
| 15
| 32.59
|
O=C(C1CC1)C1=CC=NS1
|
O=C(c1ccns1)C1CC1
| false
|
CC(C1CCCC1)C1CC1
|
O=C(c1ccns1)C1CC1
| 153.206
| 39.1685
| 1.7358
| 3
| 0
| 17
| 29.96
|
CC1COC1S(=O)(=O)C#C
|
C#CS(=O)(=O)C1OCC1C
| false
|
CCC(C)(C)C1CCC1C
|
C1COC1
| 160.194
| 36.6568
| -0.0157
| 3
| 0
| 18
| 43.37
|
O=S1(=O)CN2C3CC(C3)C12
|
O=S1(=O)CN2C3CC(C3)C21
| false
|
CC1(C)CC2C3CC(C3)C21
|
O=S1(=O)CN2C3CC(C3)C21
| 159.21
| 35.9258
| -0.2074
| 3
| 0
| 19
| 37.38
|
NNC(=S)N(C=O)C1CC1
|
NNC(=S)N(C=O)C1CC1
| true
|
CCC(C)C(CC)C1CC1
|
C1CC1
| 159.214
| 40.8461
| -0.6446
| 3
| 2
| 19
| 58.36
|
CCCC1=C(Cl)C(Cl)=CS1
|
CCCc1scc(Cl)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 195.114
| 48.334
| 4.0074
| 1
| 0
| 18
| 0
|
NC1C(=N)NC2=CSC=C12
|
N=C1Nc2cscc2C1N
| false
|
CC1CC2CCCC2C1C
|
N=C1Cc2cscc2N1
| 153.21
| 42.5968
| 1.15067
| 3
| 3
| 17
| 61.9
|
CN(C=N)C=NS(C)(=O)=O
|
CN(C=N)C=NS(C)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 163.202
| 39.8825
| -0.48683
| 3
| 1
| 19
| 73.59
|
|
NCC1=NC=C(S1)C1CO1
|
NCc1ncc(C2CO2)s1
| false
|
CCC1CCC(C2CC2)C1
|
c1ncc(C2CO2)s1
| 156.21
| 38.6984
| 0.6731
| 4
| 1
| 18
| 51.44
|
C1CCC2=C(NC1)C=NS2
|
c1nsc2c1NCCCC2
| false
|
C1CCC2CCCC2CC1
|
c1nsc2c1NCCCC2
| 154.238
| 43.5417
| 1.8913
| 3
| 1
| 20
| 24.92
|
CC(C)N1C=CC(Cl)=C1N
|
CC(C)n1ccc(Cl)c1N
| false
|
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 158.632
| 44.2394
| 2.3046
| 2
| 1
| 21
| 30.95
|
CN1C(=S)NCC11CCC1
|
CN1C(=S)NCC12CCC2
| false
|
CC1CCC2(CCC2)C1C
|
S=C1NCC2(CCC2)N1
| 156.254
| 44.9457
| 0.729
| 1
| 1
| 22
| 15.27
|
CC(=C)C1=NC=CC=C1Cl
|
C=C(C)c1ncccc1Cl
| false
|
CC(C)C1CCCCC1C
|
c1ccncc1
| 153.612
| 43.955
| 2.7681
| 1
| 0
| 18
| 12.89
|
C=CC1=NNCS(=O)(=O)C1
|
C=CC1=NNCS(=O)(=O)C1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CC=NNC1
| 160.198
| 39.4215
| -0.4961
| 4
| 1
| 18
| 58.53
|
CC1NC2=NSC(CO)=C12
|
CC1Nc2nsc(CO)c21
| false
|
CCC1CCC2CC(C)C12
|
c1snc2c1CN2
| 156.21
| 40.0745
| 1.1219
| 4
| 2
| 18
| 45.15
|
NC1=C(SN=C1)C=CC#N
|
N#CC=Cc1sncc1N
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 151.194
| 41.1734
| 1.26208
| 4
| 1
| 15
| 62.7
|
CC1=NN(C(N)=S)C(=C)C1
|
C=C1CC(C)=NN1C(N)=S
| false
|
CC1CC(C)C(C(C)C)C1
|
C=C1CC=NN1
| 155.226
| 45.4904
| 0.8253
| 2
| 1
| 19
| 41.62
|
NCC1=CC(Cl)=C(O1)C=C
|
C=Cc1oc(CN)cc1Cl
| false
|
CCC1CC(C)C(CC)C1
|
c1ccoc1
| 157.6
| 41.7004
| 2.0347
| 2
| 1
| 18
| 39.16
|
NC(=S)N1C=NCC1C#C
|
C#CC1CN=CN1C(N)=S
| false
|
CCC1CCCC1C(C)C
|
C1=NCCN1
| 153.21
| 44.6044
| -0.4243
| 2
| 1
| 17
| 41.62
|
CN(N=C)S(=O)(=O)CCO
|
C=NN(C)S(=O)(=O)CCO
| false
|
CCCC(C)(C)C(C)CC
| 166.202
| 38.1846
| -1.1441
| 4
| 1
| 20
| 69.97
|
|
O=S1(=O)C2CC1C1NC1C2
|
O=S1(=O)C2CC3NC3C1C2
| false
|
CC1(C)C2CC3CC3C1C2
|
O=S1(=O)C2CC3NC3C1C2
| 159.21
| 36.4415
| -0.7138
| 3
| 1
| 19
| 56.08
|
CCC1CN1C(=S)N1CC1
|
CCC1CN1C(=S)N1CC1
| true
|
CCC1CC1C(C)C1CC1
|
S=C(N1CC1)N1CC1
| 156.254
| 44.956
| 0.6811
| 1
| 0
| 22
| 6.02
|
C=C1CCNS(=O)(=O)C1=C
|
C=C1CCNS(=O)(=O)C1=C
| true
|
CC1CCCC(C)(C)C1C
|
C=C1CCNS(=O)(=O)C1=C
| 159.21
| 39.8195
| 0.3794
| 2
| 1
| 19
| 46.17
|
ClC1=CON=C1CNC=N
|
N=CNCc1nocc1Cl
| false
|
CCCCC1CCCC1C
|
c1cnoc1
| 159.576
| 37.1364
| 1.02467
| 3
| 2
| 16
| 61.91
|
NC1=CC=CC2=C1N=CS2
|
Nc1cccc2scnc12
| false
|
CC1CCCC2CCCC12
|
c1ccc2scnc2c1
| 150.206
| 44.0324
| 1.8785
| 3
| 1
| 16
| 38.91
|
CC(C=O)N1CS(=O)(=O)C1
|
CC(C=O)N1CS(=O)(=O)C1
| true
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CNC1
| 163.198
| 36.0188
| -0.7808
| 4
| 0
| 19
| 54.45
|
NC(=S)N1CC2CCC1C2
|
NC(=S)N1CC2CCC1C2
| true
|
CC(C)C1CC2CCC1C2
|
C1CC2CC1CN2
| 156.254
| 44.6204
| 0.7143
| 1
| 1
| 22
| 29.26
|
CC1CC=CNC(=S)NN1
|
CC1CC=CNC(=S)NN1
| true
|
CC1CCCCC(C)CC1
|
S=C1NC=CCCNN1
| 157.242
| 45.2241
| 0.261
| 2
| 3
| 21
| 36.09
|
OCCC#CC1=NC=NS1
|
OCCC#Cc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 154.194
| 38.4898
| 0.272
| 4
| 1
| 16
| 46.01
|
O=CNC1=NCCS1(=O)=O
|
O=CNC1=NCCS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=NCC1
| 162.17
| 35.2885
| -1.4832
| 4
| 1
| 16
| 75.6
|
CNC(=S)NC1=CC=CO1
|
CNC(=S)Nc1ccco1
| false
|
CCC(C)CC1CCCC1
|
c1ccoc1
| 156.21
| 43.9884
| 1.1958
| 2
| 2
| 18
| 37.2
|
NC(=S)N1OCC(=C)C1=N
|
C=C1CON(C(N)=S)C1=N
| false
|
CC(C)C1CCC(C)C1C
|
C=C1CONC1=N
| 157.198
| 41.4431
| 0.01067
| 3
| 2
| 17
| 62.34
|
S=C1NCC2COCCN12
|
S=C1NCC2COCCN12
| true
|
CC1CCC2CCCCC12
|
S=C1NCC2COCCN12
| 158.226
| 41.9137
| -0.4247
| 2
| 1
| 20
| 24.5
|
CNC(=N)N1C=CSC1=O
|
CNC(=N)n1ccsc1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1[nH]ccs1
| 157.198
| 40.7634
| -0.08793
| 4
| 2
| 17
| 57.88
|
NC1=C(Cl)C=NN1CC#N
|
N#CCn1ncc(Cl)c1N
| false
|
CCCC1CCC(C)C1C
|
c1cn[nH]c1
| 156.576
| 37.2624
| 0.64228
| 4
| 1
| 15
| 67.63
|
CCC1=CC(C=O)=C(N)S1
|
CCc1cc(C=O)c(N)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 155.222
| 43.4969
| 1.7052
| 3
| 1
| 19
| 43.09
|
CC1=COC=CS(=O)(=O)N1
|
CC1=COC=CS(=O)(=O)N1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)C=COC=CN1
| 161.182
| 36.0375
| 0.2685
| 3
| 1
| 17
| 55.4
|
CN(CC1(C)CC1)C(N)=S
|
CN(CC1(C)CC1)C(N)=S
| true
|
CC(C)C(C)CC1(C)CC1
|
C1CC1
| 158.27
| 46.7564
| 0.9619
| 1
| 1
| 24
| 29.26
|
C=C(C=O)C1CS(=O)(=O)N1
|
C=C(C=O)C1CS(=O)(=O)N1
| true
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CCN1
| 161.182
| 35.9145
| -0.9569
| 3
| 1
| 17
| 63.24
|
C=COC1=CSC=C1C=C
|
C=COc1cscc1C=C
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 152.218
| 45.235
| 2.9134
| 2
| 0
| 18
| 9.23
|
CCOC1CC2=NSC=C12
|
CCOC1Cc2nscc21
| false
|
CCCC1CC2CCCC12
|
c1snc2c1CC2
| 155.222
| 40.185
| 1.7768
| 3
| 0
| 19
| 22.12
|
CC1=NC2=C(NC(=O)N2)S1
|
Cc1nc2[nH]c(=O)[nH]c2s1
| false
|
CC1CC2CC(C)CC2C1
|
O=c1[nH]c2ncsc2[nH]1
| 155.182
| 39.3284
| 0.62112
| 3
| 2
| 15
| 61.54
|
CCNC1=CNC(C)=C1Cl
|
CCNc1c[nH]c(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 158.632
| 44.7034
| 2.40832
| 1
| 2
| 21
| 27.82
|
NCC1=CSC(OC=O)=C1
|
NCc1csc(OC=O)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 157.194
| 38.9024
| 0.742
| 4
| 1
| 17
| 52.32
|
CC(=C)CN1C=CSC1=O
|
C=C(C)Cn1ccsc1=O
| false
|
CC(C)CC1CCCC1C
|
O=c1[nH]ccs1
| 155.222
| 43.393
| 1.4859
| 3
| 0
| 19
| 22
|
N=C1NOS(=O)(=O)C2CC12
|
N=C1NOS(=O)(=O)C2CC12
| true
|
CC1CCC(C)(C)C2CC12
|
N=C1NOS(=O)(=O)C2CC12
| 162.17
| 32.7622
| -0.78323
| 4
| 2
| 16
| 79.25
|
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