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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ON1C=C(Cl)C=C1C1CO1
|
On1cc(Cl)cc1C1CO1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1c[nH]c(C2CO2)c1
| 159.572
| 35.3195
| 1.4501
| 3
| 1
| 16
| 37.69
|
CCCNN=C1OC=CS1
|
CCCNN=c1occs1
| false
|
CCCCCC1CCCC1
|
N=c1occs1
| 158.226
| 40.4417
| 1.1564
| 4
| 1
| 20
| 37.53
|
CS(=O)(=O)OC1=CNC=N1
|
CS(=O)(=O)Oc1c[nH]cn1
| false
|
CC(C)(C)CC1CCCC1
|
c1c[nH]cn1
| 162.17
| 34.0595
| -0.2519
| 4
| 1
| 16
| 72.05
|
CC1=C(O)C(Cl)=C(C)N1O
|
Cc1c(O)c(Cl)c(C)n1O
| false
|
CC1C(C)C(C)C(C)C1C
|
c1cc[nH]c1
| 161.588
| 37.7653
| 1.70124
| 3
| 2
| 18
| 45.39
|
CCC1=CC(OC=C)=CS1
|
C=COc1csc(CC)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 154.234
| 44.522
| 2.8328
| 2
| 0
| 20
| 9.23
|
CC(=NN)C1=CSNC1=O
|
CC(=NN)c1cs[nH]c1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1ccs[nH]1
| 157.198
| 41.3381
| 0.1191
| 4
| 2
| 17
| 71.24
|
O=C1CC2CNS(=O)(=O)N12
|
O=C1CC2CNS(=O)(=O)N12
| true
|
CC1CC2CCC(C)(C)C12
|
O=C1CC2CNS(=O)(=O)N12
| 162.17
| 32.1735
| -1.5647
| 3
| 1
| 16
| 66.48
|
NC1CC1NS(=O)(=O)C#C
|
C#CS(=O)(=O)NC1CC1N
| false
|
CCC(C)(C)CC1CC1C
|
C1CC1
| 160.198
| 37.2689
| -1.4039
| 3
| 2
| 18
| 72.19
|
S1C=C2N3C=NN=C3C2=C1
|
c1scc2c1-c1nncn1-2
| false
|
C1CC2C(C1)C1CCCC21
|
c1scc2c1-c1nncn1-2
| 149.178
| 38.23
| 1.3092
| 4
| 0
| 13
| 30.71
|
CN=C1SN=C(C#C)N1C
|
C#Cc1nsc(=NC)n1C
| false
|
CCC1CCC(CC)C1C
|
N=c1[nH]cns1
| 153.21
| 40.507
| -0.0066
| 4
| 0
| 17
| 30.18
|
CC1=CC(=NN)S(=O)(=O)N1
|
CC1=CC(=NN)S(=O)(=O)N1
| true
|
CCC1CC(C)CC1(C)C
|
N=C1C=CNS1(=O)=O
| 161.186
| 37.4349
| -0.9046
| 4
| 2
| 17
| 84.55
|
CC12CS(=O)(=O)N1CC=C2
|
CC12C=CCN1S(=O)(=O)C2
| false
|
CC1(C)CC2(C)CCCC12
|
O=S1(=O)CC2C=CCN21
| 159.21
| 38.0378
| -0.0397
| 2
| 0
| 19
| 37.38
|
NC1=CC2=C(S1)N=C(N)O2
|
Nc1nc2sc(N)cc2o1
| false
|
CC1CC2CC(C)CC2C1
|
c1nc2sccc2o1
| 155.182
| 40.7108
| 1.0537
| 5
| 2
| 15
| 78.07
|
CN1SC=C(Cl)C1=NC=N
|
Cn1scc(Cl)c1=NC=N
| false
|
CCCC1C(C)CCC1C
|
N=c1ccs[nH]1
| 175.644
| 42.6467
| 1.24777
| 3
| 1
| 16
| 41.14
|
O=CCC1=NSC=C1C#N
|
N#Cc1csnc1CC=O
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 152.178
| 36.597
| 0.75618
| 4
| 0
| 14
| 53.75
|
CC1=C(C=CCO)N=CS1
|
Cc1scnc1C=CCO
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 155.222
| 42.9708
| 1.45702
| 3
| 1
| 19
| 33.12
|
COC1=CN(CC1)C(N)=S
|
COC1=CN(C(N)=S)CC1
| false
|
CCC1CCC(C(C)C)C1
|
C1=CNCC1
| 158.226
| 43.2004
| 0.4235
| 2
| 1
| 20
| 38.49
|
OCC1=NS(=O)(=O)NC1=C
|
C=C1NS(=O)(=O)N=C1CO
| false
|
CCC1CC(C)(C)CC1C
|
C=C1C=NS(=O)(=O)N1
| 162.17
| 35.7163
| -1.2186
| 3
| 2
| 16
| 78.76
|
COC1=NC(C#N)=C(C)S1
|
COc1nc(C#N)c(C)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 154.194
| 38.118
| 1.3318
| 4
| 0
| 16
| 45.91
|
CCC1=C(N=CS1)C1CC1
|
CCc1scnc1C1CC1
| false
|
CCC1CCCC1C1CC1
|
c1nc(C2CC2)cs1
| 153.25
| 43.467
| 2.5829
| 2
| 0
| 21
| 12.89
|
CNC(=S)NC1(C)CC1N
|
CNC(=S)NC1(C)CC1N
| true
|
CCC(C)CC1(C)CC1C
|
C1CC1
| 159.258
| 45.7908
| -0.43
| 2
| 3
| 23
| 50.08
|
CC(N)C(N)=CS(O)(=O)=O
|
CC(N)C(N)=CS(=O)(=O)O
| false
|
CC(C)C(C)CC(C)(C)C
| 166.202
| 37.4684
| -0.9785
| 4
| 3
| 20
| 106.41
|
|
O=C(OC1=NSC=C1)C#C
|
C#CC(=O)Oc1ccsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 153.162
| 36.582
| 0.6817
| 4
| 0
| 13
| 39.19
|
CS(=O)(=O)CC=CC(O)=O
|
CS(=O)(=O)CC=CC(=O)O
| false
|
CC(C)CCCC(C)(C)C
| 164.182
| 36.4866
| -0.3282
| 3
| 1
| 18
| 71.44
|
|
ClC1=C2OCC(=O)N2C=C1
|
O=C1COc2c(Cl)ccn21
| false
|
CC1CCC2C(C)CCC12
|
O=C1COc2cccn21
| 157.556
| 35.5635
| 1.1741
| 3
| 0
| 14
| 31.23
|
NN=C1SNC(=C1)C1CO1
|
NN=c1cc(C2CO2)[nH]s1
| false
|
CCC1CCC(C2CC2)C1
|
N=c1cc(C2CO2)[nH]s1
| 157.198
| 37.1131
| -0.0781
| 4
| 2
| 17
| 66.7
|
NS(=O)(=O)C1CNC1C=C
|
C=CC1NCC1S(N)(=O)=O
| false
|
CCC1CCC1C(C)(C)C
|
C1CNC1
| 162.214
| 38.8829
| -1.1987
| 3
| 2
| 20
| 72.19
|
OC1CCC2(CN2)S1(=O)=O
|
O=S1(=O)C(O)CCC12CN2
| false
|
CC1CCC2(CC2)C1(C)C
|
O=S1(=O)CCCC12CN2
| 163.198
| 34.8943
| -1.1871
| 4
| 2
| 19
| 76.31
|
CCC1=C(NC=O)SC=C1
|
CCc1ccsc1NC=O
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 155.222
| 43.3837
| 1.8788
| 2
| 1
| 19
| 29.1
|
OS(=O)(=O)C1NN=CC1=C
|
C=C1C=NNC1S(=O)(=O)O
| false
|
CC1CCCC1C(C)(C)C
|
C=C1C=NNC1
| 162.17
| 36.1043
| -0.6545
| 4
| 2
| 16
| 78.76
|
COC(CS(C)(=O)=O)C=O
|
COC(C=O)CS(C)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 166.198
| 36.5718
| -0.7551
| 4
| 0
| 20
| 60.44
|
|
CC1CN2SC=C(C)C2=N1
|
CC1=CSN2CC(C)N=C12
| false
|
CC1CC2CCC(C)C2C1
|
C1=CC2=NCCN2S1
| 154.238
| 44.951
| 1.6546
| 3
| 0
| 20
| 15.6
|
NCCCCOS(N)(=O)=O
|
NCCCCOS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 168.218
| 37.3476
| -1.0546
| 4
| 2
| 22
| 95.41
|
|
C=CC1=CSC(=N)N1N=C
|
C=Cc1csc(=N)n1N=C
| false
|
CCC1CCC(C)C1CC
|
N=c1[nH]ccs1
| 153.21
| 43.2017
| 1.13577
| 4
| 1
| 17
| 41.14
|
C(C1CCO1)C1=NSN=C1
|
c1nsnc1CC1CCO1
| false
|
C1CCC(CC2CCC2)C1
|
c1nsnc1CC1CCO1
| 156.21
| 37.97
| 0.8695
| 4
| 0
| 18
| 35.01
|
CN(NS(C)(=O)=O)C(C)=N
|
CC(=N)N(C)NS(C)(=O)=O
| false
|
CC(C)C(C)CC(C)(C)C
| 165.218
| 39.1432
| -0.62043
| 3
| 2
| 21
| 73.26
|
|
CC(=C)C1=C(C)C(=N)SN1
|
C=C(C)c1[nH]sc(=N)c1C
| false
|
CC(C)C1CCC(C)C1C
|
N=c1cc[nH]s1
| 154.238
| 43.9694
| 1.89719
| 2
| 2
| 20
| 39.64
|
OC1CC(C1)C1=NN=NS1
|
OC1CC(c2nnns2)C1
| false
|
CC1CC(C2CCCC2)C1
|
C1CC(c2nnns2)C1
| 157.198
| 35.6858
| 0.1714
| 5
| 1
| 17
| 58.9
|
C1C=CC=C1C1=CSN=N1
|
C1=CCC(c2csnn2)=C1
| false
|
C1CCC(C2CCCC2)C1
|
C1=CCC(c2csnn2)=C1
| 150.206
| 41.643
| 1.8814
| 3
| 0
| 16
| 25.78
|
CC1=CC(=NO)S(=O)(=O)C1
|
CC1=CC(=NO)S(=O)(=O)C1
| true
|
CCC1CC(C)CC1(C)C
|
N=C1C=CCS1(=O)=O
| 161.182
| 36.7653
| 0.1488
| 4
| 1
| 17
| 66.73
|
CN1C=C(CO)C(Cl)=C1C
|
Cc1c(Cl)c(CO)cn1C
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 159.616
| 41.0828
| 1.47922
| 2
| 1
| 20
| 25.16
|
CN1CC(NS1(=O)=O)C#C
|
C#CC1CN(C)S(=O)(=O)N1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)NCCN1
| 160.198
| 37.3065
| -1.232
| 2
| 1
| 18
| 49.41
|
OC1CNC(=S)NC=CC1
|
OC1CC=CNC(=S)NC1
| false
|
CC1CCCCC(C)CC1
|
S=C1NC=CCCCN1
| 158.226
| 43.5002
| -0.2712
| 2
| 3
| 20
| 44.29
|
C=C1CC2CNC(=S)N2C1
|
C=C1CC2CNC(=S)N2C1
| true
|
CC1CC2CCC(C)C2C1
|
C=C1CC2CNC(=S)N2C1
| 154.238
| 44.8517
| 0.505
| 1
| 1
| 20
| 15.27
|
COCC1CN(C)S1(=O)=O
|
COCC1CN(C)S1(=O)=O
| true
|
CCCC1CC(C)C1(C)C
|
O=S1(=O)CCN1
| 165.214
| 37.2138
| -0.7234
| 3
| 0
| 21
| 46.61
|
CC12CC1CCNC(=S)N2
|
CC12CC1CCNC(=S)N2
| true
|
CC1CCCC2CC2(C)C1
|
S=C1NCCC2CC2N1
| 156.254
| 44.8654
| 0.6328
| 1
| 2
| 22
| 24.06
|
OC1=C(CCC=C)SC=C1
|
C=CCCc1sccc1O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 154.234
| 44.5018
| 2.5723
| 2
| 1
| 20
| 20.23
|
CC1=NCC2N1CS2(=O)=O
|
CC1=NCC2N1CS2(=O)=O
| true
|
CC1CCC2C1CC2(C)C
|
O=S1(=O)CN2C=NCC21
| 160.198
| 37.3898
| -0.5676
| 4
| 0
| 18
| 49.74
|
O=S1(=O)NCC2(NC12)C#C
|
C#CC12CNS(=O)(=O)C1N2
| false
|
CCC12CCC(C)(C)C1C2
|
O=S1(=O)NCC2NC21
| 158.182
| 35.4102
| -1.7793
| 3
| 2
| 16
| 68.11
|
O=S1(=O)CCC2=C1OC=N2
|
O=S1(=O)CCc2ncoc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCc2ncoc21
| 159.166
| 32.2598
| 0.0044
| 4
| 0
| 15
| 60.17
|
C=CS(=O)(=O)C(C#N)C#N
|
C=CS(=O)(=O)C(C#N)C#N
| true
|
CCC(CC)C(C)(C)CC
| 156.166
| 34.1308
| -0.03954
| 4
| 0
| 14
| 81.72
|
|
CC1=CC2OS(=O)(=O)C2C1
|
CC1=CC2OS(=O)(=O)C2C1
| true
|
CC1CC2CC(C)(C)C2C1
|
O=S1(=O)OC2C=CCC21
| 160.194
| 35.9548
| 0.4336
| 3
| 0
| 18
| 43.37
|
O=S1(=O)CNCC2CC2C1
|
O=S1(=O)CNCC2CC2C1
| true
|
CC1(C)CCCC2CC2C1
|
O=S1(=O)CNCC2CC2C1
| 161.226
| 38.2535
| -0.402
| 3
| 1
| 21
| 46.17
|
C=CC=CN1N=NSC1=O
|
C=CC=Cn1nnsc1=O
| false
|
CCCCC1CCCC1C
|
O=c1[nH]nns1
| 155.182
| 39.696
| 0.3565
| 5
| 0
| 15
| 47.78
|
CN(OCC1CN1)C(N)=S
|
CN(OCC1CN1)C(N)=S
| true
|
CC(C)C(C)CCC1CC1
|
C1CN1
| 161.23
| 42.2911
| -0.9348
| 3
| 2
| 21
| 60.43
|
CC1C2OC2C(=O)S1(=O)=O
|
CC1C2OC2C(=O)S1(=O)=O
| true
|
CC1C2CC2C(C)C1(C)C
|
O=C1C2OC2CS1(=O)=O
| 162.166
| 32.0498
| -0.9027
| 4
| 0
| 16
| 63.74
|
CCC1=CSC(O1)=NOC
|
CCc1csc(=NOC)o1
| false
|
CCCC1CCC(CC)C1
|
N=c1occs1
| 159.21
| 38.535
| 1.3656
| 4
| 0
| 19
| 34.73
|
CC(O)C1NS(=O)(=O)C1N
|
CC(O)C1NS(=O)(=O)C1N
| true
|
CC(C)C1CC(C)(C)C1C
|
O=S1(=O)CCN1
| 166.202
| 35.4997
| -2.0464
| 4
| 3
| 20
| 92.42
|
OC1=CN=C(S1)C#CC#C
|
C#CC#Cc1ncc(O)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 149.174
| 39.4898
| 0.8334
| 3
| 1
| 13
| 33.12
|
NCCCC1=C(O)SC=C1
|
NCCCc1ccsc1O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 157.238
| 43.3592
| 1.345
| 3
| 2
| 21
| 46.25
|
CNC1CCC2=C1SC=N2
|
CNC1CCc2ncsc21
| false
|
CCC1CCC2CCCC12
|
c1nc2c(s1)CCC2
| 154.238
| 42.2357
| 1.3498
| 3
| 1
| 20
| 24.92
|
CC(=C)C1=CSC(=O)N1O
|
C=C(C)c1csc(=O)n1O
| false
|
CC(C)C1CCC(C)C1C
|
O=c1[nH]ccs1
| 157.194
| 40.4715
| 1.1802
| 4
| 1
| 17
| 42.23
|
CS(=O)(=O)OC(C=C)C=C
|
C=CC(C=C)OS(C)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 162.21
| 40.1108
| 0.7032
| 3
| 0
| 20
| 43.37
|
|
OC1=CC=C(C#N)C(Cl)=C1
|
N#Cc1ccc(O)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
c1ccccc1
| 153.568
| 37.8318
| 1.91728
| 2
| 1
| 14
| 44.02
|
CC1=NN2SC=C(C)C2=C1
|
Cc1cc2c(C)csn2n1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsn2n1
| 152.222
| 42.543
| 2.01264
| 3
| 0
| 18
| 17.3
|
O=CCNNC(=S)N1CC1
|
O=CCNNC(=S)N1CC1
| true
|
CCCCCC(C)C1CC1
|
C1CN1
| 159.214
| 41.3734
| -1.12
| 3
| 2
| 19
| 44.14
|
CN1CC=CN(N)S1(=O)=O
|
CN1CC=CN(N)S1(=O)=O
| true
|
CC1CCCC(C)C1(C)C
|
O=S1(=O)NC=CCN1
| 163.202
| 36.7162
| -1.134
| 3
| 1
| 19
| 66.64
|
CN=C1CCS(=O)(=O)CN1
|
CN=C1CCS(=O)(=O)CN1
| true
|
CCC1CCC(C)(C)CC1
|
N=C1CCS(=O)(=O)CN1
| 162.214
| 39.7655
| -0.6197
| 3
| 1
| 20
| 58.53
|
COC1CN2N=CC(Cl)=C12
|
COC1Cn2ncc(Cl)c21
| false
|
CCC1CC2CCC(C)C12
|
c1cc2n(n1)CC2
| 158.588
| 36.987
| 1.2376
| 3
| 0
| 17
| 27.05
|
CC(=C)OC(=C)S(N)(=O)=O
|
C=C(C)OC(=C)S(N)(=O)=O
| false
|
CC(C)CC(C)C(C)(C)C
| 163.198
| 38.1462
| 0.2963
| 3
| 1
| 19
| 69.39
|
|
CC1N(C)C(C)=NS1(=O)=O
|
CC1=NS(=O)(=O)C(C)N1C
| false
|
CC1CC(C)(C)C(C)C1C
|
O=S1(=O)CNC=N1
| 162.214
| 39.2538
| 0.026
| 3
| 0
| 20
| 49.74
|
CN=CN1SC=C(C)C1=O
|
CN=Cn1scc(C)c1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1ccs[nH]1
| 156.21
| 43.13
| 0.72442
| 4
| 0
| 18
| 34.36
|
CC(O)C1=CSN=C1C=O
|
CC(O)c1csnc1C=O
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 157.194
| 38.1353
| 1.0089
| 4
| 1
| 17
| 50.19
|
CC1OS(=O)(=O)COC1=C
|
C=C1OCS(=O)(=O)OC1C
| false
|
CC1CCC(C)(C)CC1C
|
C=C1COS(=O)(=O)CO1
| 164.182
| 34.5588
| 0.2227
| 4
| 0
| 18
| 52.6
|
CCC1=NC(=CS1)C(O)=O
|
CCc1nc(C(=O)O)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 157.194
| 38.4513
| 1.4037
| 3
| 1
| 17
| 50.19
|
CN1C=C2C=C(O)SC2=N1
|
Cn1cc2cc(O)sc2n1
| false
|
CC1CC2CC(C)CC2C1
|
c1cc2c[nH]nc2s1
| 154.194
| 40.2558
| 1.3404
| 4
| 1
| 16
| 38.05
|
COC=CS(=O)(=O)C(C)=C
|
C=C(C)S(=O)(=O)C=COC
| false
|
CCCCC(C)(C)C(C)C
| 162.21
| 39.8828
| 1.0524
| 3
| 0
| 20
| 43.37
|
|
CN1C=C(CN)C(Cl)=C1C
|
Cc1c(Cl)c(CN)cn1C
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 158.632
| 43.0514
| 1.44562
| 2
| 1
| 21
| 30.95
|
CN1C(=S)NC(=C)C11CC1
|
C=C1NC(=S)N(C)C12CC2
| false
|
CC1CC(C)C2(CC2)C1C
|
C=C1NC(=S)NC12CC2
| 154.238
| 44.6017
| 0.8526
| 1
| 1
| 20
| 15.27
|
CCN1C=NS(=O)(=O)C1C
|
CCN1C=NS(=O)(=O)C1C
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CNC=N1
| 162.214
| 39.2538
| 0.026
| 3
| 0
| 20
| 49.74
|
CC1C(CO)NC(=S)N1C
|
CC1C(CO)NC(=S)N1C
| true
|
CCC1CC(C)C(C)C1C
|
S=C1NCCN1
| 160.242
| 43.8325
| -0.4443
| 2
| 2
| 22
| 35.5
|
CNCS(=O)(=O)N(C)C=C
|
C=CN(C)S(=O)(=O)CNC
| false
|
CCCC(C)(C)C(C)CC
| 164.23
| 40.8065
| -0.4316
| 3
| 1
| 22
| 49.41
|
|
OCS(=O)(=O)NC1CNC1
|
O=S(=O)(CO)NC1CNC1
| false
|
CCC(C)(C)CC1CCC1
|
C1CNC1
| 166.202
| 35.799
| -2.1726
| 4
| 3
| 20
| 78.43
|
O=S1(=O)CCC2CCC2O1
|
O=S1(=O)CCC2CCC2O1
| true
|
CC1(C)CCC2CCC2C1
|
O=S1(=O)CCC2CCC2O1
| 162.21
| 36.0008
| 0.5151
| 3
| 0
| 20
| 43.37
|
CNC1=C(C)SN(C)C1=O
|
CNc1c(C)sn(C)c1=O
| false
|
CCC1C(C)CC(C)C1C
|
O=c1ccs[nH]1
| 158.226
| 43.8437
| 0.79692
| 4
| 1
| 20
| 34.03
|
N=C1SNC2=C1CC1CC21
|
N=c1s[nH]c2c1CC1CC21
| false
|
CC1CCC2C1CC1CC12
|
N=c1s[nH]c2c1CC1CC21
| 152.222
| 39.0764
| 1.21527
| 2
| 2
| 18
| 39.64
|
CC=C(C)C1=NC(=O)SN1
|
CC=C(C)c1nc(=O)s[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1nc[nH]s1
| 156.21
| 42.0597
| 1.2546
| 3
| 1
| 18
| 45.75
|
CN1C=C(C)S(=O)(=O)C1=O
|
CC1=CN(C)C(=O)S1(=O)=O
| false
|
CC1CC(C)C(C)(C)C1C
|
O=C1NC=CS1(=O)=O
| 161.182
| 35.8358
| 0.3279
| 3
| 0
| 17
| 54.45
|
OC(C1CC1)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(O)C1CC1
| false
|
CCC(C)(C)C(C)C1CC1
|
C1CC1
| 160.194
| 36.4836
| -0.2797
| 3
| 1
| 18
| 54.37
|
ONC(=S)NCCC1CC1
|
ONC(=S)NCCC1CC1
| true
|
CCC(C)CCCC1CC1
|
C1CC1
| 160.242
| 42.8639
| 0.6398
| 2
| 3
| 22
| 44.29
|
NC=C1C=CCOS1(=O)=O
|
NC=C1C=CCOS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
C=C1C=CCOS1(=O)=O
| 161.182
| 36.2822
| -0.2973
| 4
| 1
| 17
| 69.39
|
NC1=CS(=O)(=O)NN=CC1
|
NC1=CS(=O)(=O)NN=CC1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)C=CCC=NN1
| 161.186
| 37.4349
| -0.9046
| 4
| 2
| 17
| 84.55
|
CCC1=C(C)SC(C)=C1Cl
|
CCc1c(C)sc(C)c1Cl
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 174.696
| 48.181
| 3.58074
| 1
| 0
| 21
| 0
|
NC1=CS(=O)(=O)COC1=C
|
C=C1OCS(=O)(=O)C=C1N
| false
|
CC1CCC(C)(C)CC1C
|
C=C1C=CS(=O)(=O)CO1
| 161.182
| 36.2822
| -0.2973
| 4
| 1
| 17
| 69.39
|
CNCC1=NSC(=O)N1C
|
CNCc1nsc(=O)n1C
| false
|
CCCC1CCC(C)C1C
|
O=c1[nH]cns1
| 159.214
| 40.1187
| -0.4388
| 5
| 1
| 19
| 46.92
|
CC12CC(C1)C1=C2SC=N1
|
CC12CC(C1)c1ncsc12
| false
|
CC12CC(C1)C1CCCC12
|
c1nc2c(s1)C1CC2C1
| 151.234
| 41.441
| 2.2918
| 2
| 0
| 19
| 12.89
|
CC(O)C1=CC(C=O)=NS1
|
CC(O)c1cc(C=O)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 157.194
| 38.1353
| 1.0089
| 4
| 1
| 17
| 50.19
|
OC1=C(Cl)C=C2NN=CN12
|
Oc1c(Cl)cc2[nH]ncn12
| false
|
CC1CC2CCCC2C1C
|
c1cc2[nH]ncn2c1
| 157.56
| 36.2175
| 1.0214
| 3
| 2
| 14
| 53.32
|
C=C1CNC2=C(O1)SC=C2
|
C=C1CNc2ccsc2O1
| false
|
CC1CCC2CCCC2C1
|
C=C1CNc2ccsc2O1
| 153.206
| 42.5767
| 2.0661
| 3
| 1
| 17
| 21.26
|
CC1(CCN1)C1=CSN=C1
|
CC1(c2cnsc2)CCN1
| false
|
CC1(C2CCCC2)CCC1
|
c1nscc1C1CCN1
| 154.238
| 42.0857
| 1.3516
| 3
| 1
| 20
| 24.92
|
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