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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NC2=C(NC(=N)O2)S1
|
Cc1nc2oc(=N)[nH]c2s1
| false
|
CC1CC2CC(C)CC2C1
|
N=c1[nH]c2scnc2o1
| 155.182
| 36.8284
| 1.00529
| 4
| 2
| 15
| 65.67
|
CN1C=CC(C)=NNC1=S
|
CC1=NNC(=S)N(C)C=C1
| false
|
CC1CCC(C)C(C)CC1
|
S=C1NC=CC=NN1
| 155.226
| 45.7457
| 0.6959
| 2
| 1
| 19
| 27.63
|
CC1NCC(=O)NS1(=O)=O
|
CC1NCC(=O)NS1(=O)=O
| true
|
CC1CCC(C)C(C)(C)C1
|
O=C1CNCS(=O)(=O)N1
| 164.186
| 34.5272
| -1.6184
| 4
| 2
| 18
| 75.27
|
O=C1OCC1C1=CSC=N1
|
O=C1OCC1c1cscn1
| false
|
CC1CCC1C1CCCC1
|
O=C1OCC1c1cscn1
| 155.178
| 35.814
| 0.7835
| 4
| 0
| 15
| 39.19
|
CC1(CNS(=O)(=O)N1)C#C
|
C#CC1(C)CNS(=O)(=O)N1
| false
|
CCC1(C)CCC(C)(C)C1
|
O=S1(=O)NCCN1
| 160.198
| 37.2962
| -1.1841
| 2
| 2
| 18
| 58.2
|
C=C1CN2SC(=N)N=C2O1
|
C=C1Cn2sc(=N)nc2O1
| false
|
CC1CC2CC(C)CC2C1
|
C=C1Cn2sc(=N)nc2O1
| 155.182
| 35.7267
| 0.33017
| 5
| 1
| 15
| 50.9
|
CC1=CCS(=O)(=O)NNC1
|
CC1=CCS(=O)(=O)NNC1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CC=CCNN1
| 162.214
| 38.6822
| -0.6297
| 3
| 2
| 20
| 58.2
|
CC=CC1=NSC(C=O)=C1
|
CC=Cc1cc(C=O)sn1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 153.206
| 42.2095
| 1.9887
| 3
| 0
| 17
| 29.96
|
CC1=C2NCC2=C(S1)C#N
|
Cc1sc(C#N)c2c1NC2
| false
|
CCC1CC(C)C2CCC12
|
c1scc2c1CN2
| 150.206
| 41.0977
| 1.8537
| 3
| 1
| 16
| 35.82
|
CC(C)(O)C1OCS1(=O)=O
|
CC(C)(O)C1OCS1(=O)=O
| true
|
CC(C)(C)C1CCC1(C)C
|
O=S1(=O)COC1
| 166.198
| 34.9576
| -0.5141
| 4
| 1
| 20
| 63.6
|
OC(C=C)C#CS(O)(=O)=O
|
C=CC(O)C#CS(=O)(=O)O
| false
|
CCC(C)CCC(C)(C)C
| 162.166
| 35.5284
| -0.618
| 3
| 2
| 16
| 74.6
|
|
CN1CC2C(N)C2NC1=S
|
CN1CC2C(N)C2NC1=S
| true
|
CC1CC2C(C)C2CC1C
|
S=C1NCC2CC2N1
| 157.242
| 43.6171
| -0.868
| 2
| 2
| 21
| 41.29
|
NC1=NSC2=C1C1OC1C2
|
Nc1nsc2c1C1OC1C2
| false
|
CC1CCC2CC3CC3C12
|
c1nsc2c1C1OC1C2
| 154.194
| 37.8444
| 0.7213
| 4
| 1
| 16
| 51.44
|
CC1(CNC1)S(=O)(=O)NO
|
CC1(S(=O)(=O)NO)CNC1
| false
|
CCC(C)(C)C1(C)CCC1
|
C1CNC1
| 166.202
| 35.1167
| -1.3431
| 4
| 3
| 20
| 78.43
|
O=S1(=O)NCC(CC#C)=C1
|
C#CCC1=CS(=O)(=O)NC1
| false
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)C=CCN1
| 157.194
| 38.4555
| -0.1734
| 2
| 1
| 17
| 46.17
|
CNCCN1CCNC1=S
|
CNCCN1CCNC1=S
| true
|
CCCCC1CCCC1C
|
S=C1NCCN1
| 159.258
| 46.1004
| -0.6041
| 2
| 2
| 23
| 27.3
|
CCC1C(NS1(=O)=O)C#C
|
C#CC1NS(=O)(=O)C1CC
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCN1
| 159.21
| 38.7555
| -0.3002
| 2
| 1
| 19
| 46.17
|
CNN1C=C(CO)SC1=N
|
CNn1cc(CO)sc1=N
| false
|
CCC1CC(C)C(CC)C1
|
N=c1[nH]ccs1
| 159.214
| 39.3712
| -0.30533
| 5
| 3
| 19
| 61.04
|
NC(=S)NCC(=O)C1CN1
|
NC(=S)NCC(=O)C1CN1
| true
|
CC(C)CCC(C)C1CC1
|
C1CN1
| 159.214
| 41.5858
| -1.6395
| 3
| 3
| 19
| 77.06
|
CN1CCC=NOS1(=O)=O
|
CN1CCC=NOS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)NCCC=NO1
| 164.186
| 35.7438
| -0.4309
| 4
| 0
| 18
| 58.97
|
C=C1C=NC2=NSC(=O)N12
|
C=c1cnc2nsc(=O)n12
| false
|
CC1CCC2CCC(C)C12
|
C=c1cnc2nsc(=O)n12
| 153.166
| 37.874
| -0.7198
| 5
| 0
| 13
| 47.26
|
OCC1=NC=C2SC=NN12
|
OCc1ncc2scnn12
| false
|
CCC1CCC2CCCC12
|
c1nn2cncc2s1
| 155.182
| 36.7868
| 0.2831
| 5
| 1
| 15
| 50.42
|
CC1=CN=CC2=C1SN=C2
|
Cc1cncc2cnsc12
| false
|
CC1CCCC2CCCC12
|
c1cc2sncc2cn1
| 150.206
| 42.152
| 1.99972
| 3
| 0
| 16
| 25.78
|
CC1(CN1)S(=O)(=O)CC=C
|
C=CCS(=O)(=O)C1(C)CN1
| false
|
CCCC(C)(C)C1(C)CC1
|
C1CN1
| 161.226
| 40.3915
| -0.0934
| 3
| 1
| 21
| 56.08
|
CCC1=CNS(=O)(=O)C1N
|
CCC1=CNS(=O)(=O)C1N
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CC=CN1
| 162.214
| 38.4049
| -0.5019
| 3
| 2
| 20
| 72.19
|
CC1=CSC(NC2CC2)=N1
|
Cc1csc(NC2CC2)n1
| false
|
CC1CCC(CC2CC2)C1
|
c1csc(NC2CC2)n1
| 154.238
| 43.4957
| 2.02582
| 3
| 1
| 20
| 24.92
|
O=S1(=O)CC(C#N)C2CN12
|
N#CC1CS(=O)(=O)N2CC12
| false
|
CCC1CC(C)(C)C2CC12
|
O=S1(=O)CCC2CN21
| 158.182
| 33.3838
| -0.84622
| 3
| 0
| 16
| 60.94
|
O=S1(=O)NC=CC11COC1
|
O=S1(=O)NC=CC12COC2
| false
|
CC1(C)CCCC12CCC2
|
O=S1(=O)NC=CC12COC2
| 161.182
| 34.7455
| -0.7979
| 3
| 1
| 17
| 55.4
|
CC1CCOC2=NSN=C12
|
CC1CCOc2nsnc21
| false
|
CC1CCCC2CCCC12
|
C1COc2nsnc2C1
| 156.21
| 38.436
| 1.4241
| 4
| 0
| 18
| 35.01
|
CC#CC1=C(C)SC=C1Cl
|
CC#Cc1c(Cl)csc1C
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 170.664
| 46.618
| 3.08132
| 1
| 0
| 17
| 0
|
OCC1CS(=O)(=O)C1CO
|
O=S1(=O)CC(CO)C1CO
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCC1
| 166.198
| 35.2364
| -1.6158
| 4
| 2
| 20
| 74.6
|
C=C1CC=CC2=CSC=C12
|
C=C1CC=Cc2cscc21
| false
|
CC1CCCC2CCCC12
|
C=C1CC=Cc2cscc21
| 148.23
| 47.004
| 3.1782
| 1
| 0
| 18
| 0
|
NC12C(O)C1CNS2(=O)=O
|
NC12C(O)C1CNS2(=O)=O
| true
|
CC1C2CCC(C)(C)C12C
|
O=S1(=O)NCC2CC21
| 164.186
| 33.3377
| -2.4349
| 4
| 3
| 18
| 92.42
|
NC1=CN2SC(O)=CC2=N1
|
Nc1cn2sc(O)cc2n1
| false
|
CC1CC2CC(C)CC2C1
|
c1cn2sccc2n1
| 155.182
| 39.1462
| 0.6836
| 5
| 2
| 15
| 63.55
|
CCC1=CSC(O)=C1C=C
|
C=Cc1c(CC)csc1O
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 154.234
| 45.4528
| 2.6591
| 2
| 1
| 20
| 20.23
|
NC1=CC(CC(O)=O)=CS1
|
Nc1cc(CC(=O)O)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 157.194
| 40.0712
| 0.9574
| 3
| 2
| 17
| 63.32
|
CC1=CN=C(S1)C1(C)CC1
|
Cc1cnc(C2(C)CC2)s1
| false
|
CC1CCC(C2(C)CC2)C1
|
c1csc(C2CC2)n1
| 153.25
| 43.437
| 2.50302
| 2
| 0
| 21
| 12.89
|
COC=CCC1=NSC=C1
|
COC=CCc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 155.222
| 41.967
| 1.8457
| 3
| 0
| 19
| 22.12
|
CC=C(C)N1SN=CC1=N
|
CC=C(C)n1sncc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1cns[nH]1
| 155.226
| 41.5797
| 1.30477
| 4
| 1
| 19
| 41.67
|
CCS(=O)(=O)C1(O)CC1O
|
CCS(=O)(=O)C1(O)CC1O
| true
|
CCC(C)(C)C1(C)CC1C
|
C1CC1
| 166.198
| 35.0344
| -1.1257
| 4
| 2
| 20
| 74.6
|
CCC1=NN2CCC2=C1Cl
|
CCc1nn2c(c1Cl)CC2
| false
|
CCC1CC2CCC2C1C
|
c1cc2n(n1)CC2
| 156.616
| 40.319
| 1.655
| 2
| 0
| 19
| 17.82
|
CN1C=CC(Cl)=C(N)C1=N
|
Cn1ccc(Cl)c(N)c1=N
| false
|
CC1CCC(C)C(C)C1C
|
N=c1cccc[nH]1
| 157.604
| 40.6901
| 0.74017
| 3
| 2
| 18
| 54.8
|
COC(C)(C)C1=NSC=C1
|
COC(C)(C)c1ccsn1
| false
|
CCC(C)(C)C1CCCC1
|
c1cnsc1
| 157.238
| 42.149
| 2.0246
| 3
| 0
| 21
| 22.12
|
O=S1(=O)NC2CC1CC=C2
|
O=S1(=O)NC2C=CCC1C2
| false
|
CC1(C)CC2CCCC1C2
|
O=S1(=O)NC2C=CCC1C2
| 159.21
| 38.0055
| 0.0066
| 2
| 1
| 19
| 46.17
|
CCN1SC(CO)=CC1=N
|
CCn1sc(CO)cc1=N
| false
|
CCC1CC(C)C(CC)C1
|
N=c1ccs[nH]1
| 158.226
| 39.7605
| 0.54127
| 4
| 2
| 20
| 49.01
|
COC1=C(CN)SC=C1O
|
COc1c(O)csc1CN
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 159.21
| 40.4272
| 0.921
| 4
| 2
| 19
| 55.48
|
CC(C)C(=C)C1=CC=CS1
|
C=C(c1cccs1)C(C)C
| false
|
CC(C)C(C)C1CCCC1
|
c1ccsc1
| 152.262
| 48.191
| 3.4173
| 1
| 0
| 22
| 0
|
CC(C)(O)C1=NC(=N)SN1
|
CC(C)(O)c1nc(=N)s[nH]1
| false
|
CC1CCC(C(C)(C)C)C1
|
N=c1nc[nH]s1
| 159.214
| 37.5642
| 0.17807
| 4
| 3
| 19
| 72.76
|
CCC1=CC(Cl)=CC=C1O
|
CCc1cc(Cl)ccc1O
| false
|
CCC1CC(C)CCC1C
|
c1ccccc1
| 156.612
| 42.4948
| 2.608
| 1
| 1
| 19
| 20.23
|
OC1=C(Cl)C=C(S1)C1CC1
|
Oc1sc(C2CC2)cc1Cl
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(C2CC2)c1
| 174.652
| 42.9688
| 2.9845
| 2
| 1
| 17
| 20.23
|
CC1(CS(=O)(=O)N1)C1CN1
|
CC1(C2CN2)CS(=O)(=O)N1
| false
|
CC1(C)CC(C)(C2CC2)C1
|
O=S1(=O)CC(C2CN2)N1
| 162.214
| 37.1182
| -1.3501
| 3
| 2
| 20
| 68.11
|
CNC1=C(CN)SC(C)=C1
|
CNc1cc(C)sc1CN
| false
|
CCC1CC(C)CC1CC
|
c1ccsc1
| 156.254
| 46.4941
| 1.55692
| 3
| 2
| 22
| 38.05
|
CC(CNS(C)(=O)=O)C=C
|
C=CC(C)CNS(C)(=O)=O
| false
|
CCC(C)CCC(C)(C)C
| 163.242
| 42.2075
| 0.3577
| 2
| 1
| 23
| 46.17
|
|
CC#CC1C=COS1(=O)=O
|
CC#CC1C=COS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CC=CO1
| 158.178
| 36.3828
| 0.252
| 3
| 0
| 16
| 43.37
|
NN1C=CCC(=C)NC1=S
|
C=C1CC=CN(N)C(=S)N1
| false
|
CC1CCCC(C)C(C)C1
|
C=C1CC=CNC(=S)N1
| 155.226
| 44.6571
| 0.4677
| 2
| 2
| 19
| 41.29
|
NC1=NSC2=C1OCCN2
|
Nc1nsc2c1OCCN2
| false
|
CC1CCC2CCCCC12
|
c1nsc2c1OCCN2
| 157.198
| 40.5111
| 0.5296
| 5
| 2
| 17
| 60.17
|
CC1(O)C(=C)CNS1(=O)=O
|
C=C1CNS(=O)(=O)C1(C)O
| false
|
CC1CCC(C)(C)C1(C)C
|
C=C1CNS(=O)(=O)C1
| 163.198
| 36.6863
| -0.8159
| 3
| 2
| 19
| 66.4
|
CC1CCC=CS(=O)(=O)N1
|
CC1CCC=CS(=O)(=O)N1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)C=CCCCN1
| 161.226
| 39.8915
| 0.6018
| 2
| 1
| 21
| 46.17
|
CC(N)CC1=C(O)N=NS1
|
CC(N)Cc1snnc1O
| false
|
CC(C)CC1CCCC1C
|
c1csnn1
| 159.214
| 38.9272
| 0.1334
| 5
| 2
| 19
| 72.03
|
COC1=CC(C=NN)=NS1
|
COc1cc(C=NN)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 157.198
| 40.4474
| 0.4443
| 5
| 1
| 17
| 60.5
|
O=S1(=O)NNCC(N1)C#C
|
C#CC1CNNS(=O)(=O)N1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)NCCNN1
| 161.186
| 35.8149
| -2.0696
| 3
| 3
| 17
| 70.23
|
ClC1=C(CC=C)NOC1=N
|
C=CCc1[nH]oc(=N)c1Cl
| false
|
CCCC1CCC(C)C1C
|
N=c1cc[nH]o1
| 158.588
| 37.8244
| 1.46907
| 2
| 2
| 17
| 52.78
|
CC(O)CN=C1NC=CS1
|
CC(O)CN=c1[nH]ccs1
| false
|
CC(C)CCC1CCCC1
|
N=c1[nH]ccs1
| 158.226
| 40.7805
| 0.3577
| 3
| 2
| 20
| 48.38
|
CS(=O)(=O)C1CC2CC2O1
|
CS(=O)(=O)C1CC2CC2O1
| true
|
CC(C)(C)C1CC2CC2C1
|
C1CC2CC2O1
| 162.21
| 36.2288
| 0.1659
| 3
| 0
| 20
| 43.37
|
OS(=O)(=O)CC(C=O)C#C
|
C#CC(C=O)CS(=O)(=O)O
| false
|
CCC(CC)CC(C)(C)C
| 162.166
| 34.8026
| -0.6775
| 3
| 1
| 16
| 71.44
|
|
O=S1(=O)C2CC2C=C1C#C
|
C#CC1=CC2CC2S1(=O)=O
| false
|
CCC1CC2CC2C1(C)C
|
O=S1(=O)C=CC2CC21
| 154.19
| 37.7308
| 0.3204
| 2
| 0
| 16
| 34.14
|
CC(C)=C1NC(=S)N2CC12
|
CC(C)=C1NC(=S)N2CC12
| true
|
CC(C)C1CC(C)C2CC12
|
C=C1NC(=S)N2CC12
| 154.238
| 44.6017
| 0.8526
| 1
| 1
| 20
| 15.04
|
OC1CC(=O)C2=NSC=C12
|
O=C1CC(O)c2csnc21
| false
|
CC1CC(C)C2CCCC12
|
O=C1CCc2csnc21
| 155.178
| 36.0213
| 0.7629
| 4
| 1
| 15
| 50.19
|
CC1NCC2=C1OC=C2Cl
|
CC1NCc2c(Cl)coc21
| false
|
CC1CCC2C(C)CCC12
|
c1cc2c(o1)CNC2
| 157.6
| 38.9727
| 2.0972
| 2
| 1
| 18
| 25.17
|
CON=CC(=C)S(C)(=O)=O
|
C=C(C=NOC)S(C)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 163.198
| 39.4848
| 0.1769
| 4
| 0
| 19
| 55.73
|
|
CCNC1CC1S(O)(=O)=O
|
CCNC1CC1S(=O)(=O)O
| false
|
CCCC1CC1C(C)(C)C
|
C1CC1
| 165.214
| 37.4183
| -0.3754
| 3
| 2
| 21
| 66.4
|
C1C2CC3=NSN=C3CC12
|
C1c2nsnc2CC2CC12
| false
|
C1CC2CC3CC3CC2C1
|
C1c2nsnc2CC2CC12
| 152.222
| 38.914
| 1.2728
| 3
| 0
| 18
| 25.78
|
CC1=CC=C(S1)N=CNN
|
Cc1ccc(N=CNN)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 155.226
| 44.5311
| 1.17962
| 3
| 2
| 19
| 50.41
|
ON=CCCC1=CN=NS1
|
ON=CCCc1cnns1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 157.198
| 38.5085
| 0.9307
| 5
| 1
| 17
| 58.37
|
CCC1=CSC(OC=C)=N1
|
C=COc1nc(CC)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 155.222
| 42.317
| 2.2278
| 3
| 0
| 19
| 22.12
|
CS(=O)(=O)C(O)C(=C)C=C
|
C=CC(=C)C(O)S(C)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 162.21
| 40.1876
| 0.0916
| 3
| 1
| 20
| 54.37
|
|
C(OC1=CN=CS1)C1CN1
|
c1ncc(OCC2CN2)s1
| false
|
C1CCC(CCC2CC2)C1
|
c1ncc(OCC2CN2)s1
| 156.21
| 39.3997
| 0.4937
| 4
| 1
| 18
| 44.06
|
CC1NNC(=S)NC1C#C
|
C#CC1NC(=S)NNC1C
| false
|
CCC1CC(C)CCC1C
|
S=C1NCCNN1
| 155.226
| 44.0881
| -0.641
| 2
| 3
| 19
| 36.09
|
CNCC1=C(O)C=C(O)S1
|
CNCc1sc(O)cc1O
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 159.21
| 40.4123
| 0.8787
| 4
| 3
| 19
| 52.49
|
O=CC1=C(SC=C1)N1CC1
|
O=Cc1ccsc1N1CC1
| false
|
CCC1CCCC1C1CC1
|
c1csc(N2CC2)c1
| 153.206
| 41.9195
| 1.3806
| 3
| 0
| 17
| 20.08
|
CC#CC1=NC(C=O)=NS1
|
CC#Cc1nc(C=O)ns1
| false
|
CCCC1CCC(CC)C1
|
c1ncsn1
| 152.178
| 37.8485
| 0.722
| 4
| 0
| 14
| 42.85
|
C1C2N1CCC1=C2SN=C1
|
c1nsc2c1CCN1CC21
| false
|
C1CC2CCC3CC3C2C1
|
c1nsc2c1CCN1CC21
| 152.222
| 40.132
| 1.0559
| 3
| 0
| 18
| 15.9
|
C=NN1CS(=O)(=O)CN=C1
|
C=NN1C=NCS(=O)(=O)C1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CN=CNC1
| 161.186
| 38.5338
| -0.7243
| 5
| 0
| 17
| 62.1
|
CC1=CNC(=S)N(O)C1=C
|
C=C1C(C)=CNC(=S)N1O
| false
|
CC1CCC(C)C(C)C1C
|
C=C1C=CNC(=S)N1
| 156.21
| 42.2562
| 0.9832
| 2
| 2
| 18
| 35.5
|
CC(N)=C1N=CNS1(=O)=O
|
CC(N)=C1N=CNS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
C=C1N=CNS1(=O)=O
| 161.186
| 37.4349
| -0.9046
| 4
| 2
| 17
| 84.55
|
OCCC1=CSC=C1C#C
|
C#Cc1cscc1CCO
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 152.218
| 43.0438
| 1.2642
| 2
| 1
| 18
| 20.23
|
CCCC1=C(Cl)C=C(C)N1
|
CCCc1[nH]c(C)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 157.644
| 44.5347
| 2.92902
| 0
| 1
| 22
| 15.79
|
CC(O)C1=NSC(=C1)C#C
|
C#Cc1cc(C(C)O)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 153.206
| 40.6828
| 1.1777
| 3
| 1
| 17
| 33.12
|
CN1N=CC(Cl)=C1C1CO1
|
Cn1ncc(Cl)c1C1CO1
| false
|
CC1CCC(C)C1C1CC1
|
c1cc(C2CO2)[nH]n1
| 158.588
| 36.911
| 1.1448
| 3
| 0
| 17
| 30.35
|
CC1NS(=O)(=O)NC(C)=C1
|
CC1=CC(C)NS(=O)(=O)N1
| false
|
CC1CC(C)CC(C)(C)C1
|
O=S1(=O)NC=CCN1
| 162.214
| 38.4102
| -0.2837
| 2
| 2
| 20
| 58.2
|
CC1=C(CN)SC(=N)N1O
|
Cc1c(CN)sc(=N)n1O
| false
|
CCC1CC(C)C(C)C1C
|
N=c1[nH]ccs1
| 159.214
| 37.9766
| 0.03349
| 5
| 3
| 19
| 75.03
|
CC1=C(SN=N1)C(N)CO
|
Cc1nnsc1C(N)CO
| false
|
CCC(C)C1CCCC1C
|
c1csnn1
| 159.214
| 38.6602
| -0.16138
| 5
| 2
| 19
| 72.03
|
NC(=S)NC1CC2CC2C1
|
NC(=S)NC1CC2CC2C1
| true
|
CC(C)CC1CC2CC2C1
|
C1CC2CC2C1
| 156.254
| 44.5401
| 0.6181
| 1
| 2
| 22
| 38.05
|
CC(C)(C)OC1=CC=NS1
|
CC(C)(C)Oc1ccns1
| false
|
CC(C)(C)CC1CCCC1
|
c1cnsc1
| 157.238
| 42.495
| 2.3204
| 3
| 0
| 21
| 22.12
|
CC#CC1=C(C)SC(O)=C1
|
CC#Cc1cc(O)sc1C
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 152.218
| 43.2728
| 2.13352
| 2
| 1
| 18
| 20.23
|
C1CNC(C1)C1=CSC=N1
|
c1nc(C2CCCN2)cs1
| false
|
C1CCC(C2CCCC2)C1
|
c1nc(C2CCCN2)cs1
| 154.238
| 42.0917
| 1.5676
| 3
| 1
| 20
| 24.92
|
CC1=C(C=CS1)C1CCO1
|
Cc1sccc1C1CCO1
| false
|
CC1CCCC1C1CCC1
|
c1cc(C2CCO2)cs1
| 154.234
| 42.366
| 2.51792
| 2
| 0
| 20
| 9.23
|
CCCN1CC1S(O)(=O)=O
|
CCCN1CC1S(=O)(=O)O
| false
|
CCCC1CC1C(C)(C)C
|
C1CN1
| 165.214
| 37.2006
| -0.0741
| 3
| 1
| 21
| 57.38
|
O=C1CNCC2=NSC=C12
|
O=C1CNCc2nscc21
| false
|
CC1CCCC2CCCC12
|
O=C1CNCc2nscc21
| 154.194
| 38.1512
| 0.429
| 4
| 1
| 16
| 41.99
|
CCNCC1=NNC(=O)S1
|
CCNCc1n[nH]c(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ncs1
| 159.214
| 40.1154
| -0.0591
| 4
| 2
| 19
| 57.78
|
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