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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OCCC=CC1=NC=CS1
|
OCCC=Cc1nccs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 155.222
| 42.8508
| 1.5387
| 3
| 1
| 19
| 33.12
|
C(C1COC1)C1=NC=CS1
|
c1csc(CC2COC2)n1
| false
|
C1CCC(CC2CCC2)C1
|
c1csc(CC2COC2)n1
| 155.222
| 40.127
| 1.332
| 3
| 0
| 19
| 22.12
|
OC1CC(CS1(=O)=O)C=C
|
C=CC1CC(O)S(=O)(=O)C1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CCCC1
| 162.21
| 38.0976
| -0.0745
| 3
| 1
| 20
| 54.37
|
CS(=O)(=O)N1CCC=CC1
|
CS(=O)(=O)N1CC=CCC1
| false
|
CC(C)(C)C1CCCCC1
|
C1=CCNCC1
| 161.226
| 40.1738
| 0.2079
| 2
| 0
| 21
| 37.38
|
CN1N=CC(Cl)=C1CC#N
|
Cn1ncc(Cl)c1CC#N
| false
|
CCCC1C(C)CCC1C
|
c1cn[nH]c1
| 155.588
| 37.535
| 1.13958
| 3
| 0
| 16
| 41.61
|
OCCC1=NSC(=C1)C#C
|
C#Cc1cc(CCO)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 153.206
| 40.8388
| 0.6592
| 3
| 1
| 17
| 33.12
|
C=C1CC(=C)C2=C1SN=N2
|
C=C1CC(=C)c2snnc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1CC(=C)c2snnc21
| 150.206
| 42.594
| 1.9682
| 3
| 0
| 16
| 25.78
|
OCC=CN1SN=CC1=N
|
N=c1cnsn1C=CCO
| false
|
CCCCC1CCCC1C
|
N=c1cns[nH]1
| 157.198
| 38.3745
| -0.11293
| 5
| 2
| 17
| 61.9
|
CC1=C(Cl)C(Cl)=C(O1)C=C
|
C=Cc1oc(C)c(Cl)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1ccoc1
| 177.03
| 43.556
| 3.53782
| 1
| 0
| 16
| 13.14
|
O=S1(=O)CN2CCCCC12
|
O=S1(=O)CN2CCCCC21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)CN2CCCCC21
| 161.226
| 38.1318
| 0.1843
| 3
| 0
| 21
| 37.38
|
COC1=C(SN=C1C)C#C
|
C#Cc1snc(C)c1OC
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 153.206
| 41.338
| 1.44142
| 3
| 0
| 17
| 22.12
|
CN(C=C)C(=S)NNC=O
|
C=CN(C)C(=S)NNC=O
| false
|
CCCCC(C)C(C)CC
| 159.214
| 42.8934
| -0.4028
| 2
| 2
| 19
| 44.37
|
|
S=C1NCCN(CC#C)N1
|
C#CCN1CCNC(=S)N1
| false
|
CCCC1CCCC(C)C1
|
S=C1NCCNN1
| 155.226
| 44.1424
| -0.6857
| 2
| 2
| 19
| 27.3
|
CS(=O)(=O)COC1CC1O
|
CS(=O)(=O)COC1CC1O
| true
|
CC1CC1CCC(C)(C)C
|
C1CC1
| 166.198
| 35.2076
| -0.8617
| 4
| 1
| 20
| 63.6
|
CC=CS(=O)(=O)N(N)C=C
|
C=CN(N)S(=O)(=O)C=CC
| false
|
CCCC(C)(C)C(C)CC
| 162.214
| 39.9572
| 0.169
| 3
| 1
| 20
| 63.4
|
|
CC1=C(Cl)C(=NO1)C1CN1
|
Cc1onc(C2CN2)c1Cl
| false
|
CC1CCC(C2CC2)C1C
|
c1cc(C2CN2)no1
| 158.588
| 36.9937
| 1.28072
| 3
| 1
| 17
| 47.97
|
NCC=CN1C=CC(Cl)=C1
|
NCC=Cn1ccc(Cl)c1
| false
|
CCCCC1CCC(C)C1
|
c1cc[nH]c1
| 156.616
| 43.8264
| 1.5709
| 2
| 1
| 19
| 30.95
|
OCC1=CCOCS1(=O)=O
|
O=S1(=O)COCC=C1CO
| false
|
CCC1CCCCC1(C)C
|
O=S1(=O)C=CCOC1
| 164.182
| 34.9076
| -0.7349
| 4
| 1
| 18
| 63.6
|
CCC(O)C(C)S(O)(=O)=O
|
CCC(O)C(C)S(=O)(=O)O
| false
|
CCC(C)C(C)C(C)(C)C
| 168.214
| 37.3084
| 0.0336
| 3
| 2
| 22
| 74.6
|
|
C=CC1=C(SC(=O)N1)C=C
|
C=Cc1[nH]c(=O)sc1C=C
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 153.206
| 45.1217
| 1.7224
| 2
| 1
| 17
| 32.86
|
CC1OC2CS(=O)(=O)CC12
|
CC1OC2CS(=O)(=O)CC12
| true
|
CC1CC2CC(C)(C)CC12
|
O=S1(=O)CC2COC2C1
| 162.21
| 36.4788
| -0.1817
| 3
| 0
| 20
| 43.37
|
CC1CCN1C1=NC=CS1
|
CC1CCN1c1nccs1
| false
|
CC1CCC1C1CCCC1
|
c1csc(N2CCC2)n1
| 154.238
| 43.539
| 1.7417
| 3
| 0
| 20
| 16.13
|
CN1C(=C)CNCS1(=O)=O
|
C=C1CNCS(=O)(=O)N1C
| false
|
CC1CCCC(C)(C)C1C
|
C=C1CNCS(=O)(=O)N1
| 162.214
| 38.6925
| -0.6776
| 3
| 1
| 20
| 49.41
|
NS(=O)(=O)C1=CN(O)C=C1
|
NS(=O)(=O)c1ccn(O)c1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1cc[nH]c1
| 162.17
| 32.9897
| -0.6272
| 4
| 2
| 16
| 85.32
|
CCC1=NSN=C1CC#N
|
CCc1nsnc1CC#N
| false
|
CCCC1CCCC1CC
|
c1cnsn1
| 153.21
| 38.604
| 1.16658
| 4
| 0
| 17
| 49.57
|
CCCC1=C(Cl)C=NN1C
|
CCCc1c(Cl)cnn1C
| false
|
CCCC1C(C)CCC1C
|
c1cn[nH]c1
| 158.632
| 42.213
| 2.026
| 2
| 0
| 21
| 17.82
|
CS(=O)(=O)C#CC1CCO1
|
CS(=O)(=O)C#CC1CCO1
| true
|
CC(C)(C)CCC1CCC1
|
C1COC1
| 160.194
| 36.9768
| -0.2192
| 3
| 0
| 18
| 43.37
|
CNS(=O)(=O)CN(C)N=C
|
C=NN(C)CS(=O)(=O)NC
| false
|
CCC(C)CC(C)(C)CC
| 165.218
| 40.1585
| -0.9595
| 4
| 1
| 21
| 61.77
|
|
CN(N)S(=O)(=O)C=CC#C
|
C#CC=CS(=O)(=O)N(C)N
| false
|
CCCCC(C)(C)C(C)C
| 160.198
| 38.8432
| -0.7314
| 3
| 1
| 18
| 63.4
|
|
CN1CC1C1=CSNC1=O
|
CN1CC1c1cs[nH]c1=O
| false
|
CC1CCCC1C1CC1C
|
O=c1[nH]scc1C1CN1
| 156.21
| 40.3107
| 0.4229
| 3
| 1
| 18
| 35.87
|
CC(O)C(N)=CS(N)(=O)=O
|
CC(O)C(N)=CS(N)(=O)=O
| true
|
CC(C)C(C)CC(C)(C)C
| 166.202
| 37.0584
| -1.5442
| 4
| 3
| 20
| 106.41
|
|
CCC(C=O)C1=CN=CS1
|
CCC(C=O)c1cncs1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 155.222
| 41.21
| 1.8356
| 3
| 0
| 19
| 29.96
|
CC1=C(O)C(C#N)=C(C)S1
|
Cc1sc(C)c(C#N)c1O
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 153.206
| 40.1728
| 1.94222
| 3
| 1
| 17
| 44.02
|
N=C1NCC2=CSC=C2O1
|
N=C1NCc2cscc2O1
| false
|
CC1CCC2CCCC2C1
|
N=C1NCc2cscc2O1
| 154.194
| 39.5134
| 1.16487
| 3
| 2
| 16
| 45.11
|
CC=C(C=O)C1=CSC=N1
|
CC=C(C=O)c1cscn1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 153.206
| 41.829
| 1.7453
| 3
| 0
| 17
| 29.96
|
CC1CCNNS(=O)(=O)N1
|
CC1CCNNS(=O)(=O)N1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)NCCCNN1
| 165.218
| 37.2729
| -1.2928
| 3
| 3
| 21
| 70.23
|
C=CC1=CC(CC#C)=CS1
|
C#CCc1csc(C=C)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 148.23
| 46.947
| 2.5668
| 1
| 0
| 18
| 0
|
CCNC1=NN(C)C(=O)S1
|
CCNc1nn(C)c(=O)s1
| false
|
CCCC1CC(C)C(C)C1
|
O=c1[nH]ncs1
| 159.214
| 41.5187
| 0.2736
| 5
| 1
| 19
| 46.92
|
O=C1SC=C2COC=CN12
|
O=c1scc2n1C=COC2
| false
|
CC1CCC2CCCCC12
|
O=c1scc2n1C=COC2
| 155.178
| 38.698
| 0.8682
| 4
| 0
| 15
| 31.23
|
CNCC1=CC(=N)N(C)S1
|
CNCc1cc(=N)n(C)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1ccs[nH]1
| 157.242
| 41.9084
| 0.28547
| 4
| 2
| 21
| 40.81
|
CN1C(=N)SC(C#N)=C1N
|
Cn1c(N)c(C#N)sc1=N
| false
|
CCC1CC(C)C(C)C1C
|
N=c1[nH]ccs1
| 154.198
| 38.2721
| 0.01995
| 5
| 2
| 16
| 78.59
|
CCC1=CSN(NC)C1=N
|
CCc1csn(NC)c1=N
| false
|
CCC1CCC(CC)C1C
|
N=c1ccs[nH]1
| 157.242
| 42.8264
| 0.76477
| 4
| 2
| 21
| 40.81
|
O=S1(=O)CC2CCC1CC2
|
O=S1(=O)CC2CCC1CC2
| true
|
CC1(C)CC2CCC1CC2
|
O=S1(=O)CC2CCC1CC2
| 160.238
| 39.5328
| 0.9736
| 2
| 0
| 22
| 34.14
|
C=CC1=C2SC=CC2=NS1
|
C=Cc1snc2ccsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2nscc2s1
| 167.258
| 47.588
| 3.0008
| 3
| 0
| 15
| 12.89
|
CC(C=C)(C=O)S(N)(=O)=O
|
C=CC(C)(C=O)S(N)(=O)=O
| false
|
CCC(C)(CC)C(C)(C)C
| 163.198
| 37.7732
| -0.5815
| 3
| 1
| 19
| 77.23
|
|
OC1CN2C1=CC(Cl)=C2O
|
Oc1c(Cl)cc2n1CC2O
| false
|
CC1CC2C(C)CC2C1C
|
c1cc2n(c1)CC2
| 159.572
| 36.0666
| 0.8941
| 3
| 2
| 16
| 45.39
|
CS(=O)(=O)C=C(N)C1CC1
|
CS(=O)(=O)C=C(N)C1CC1
| true
|
CC(CC(C)(C)C)C1CC1
|
C1CC1
| 161.226
| 39.8382
| 0.2411
| 3
| 1
| 21
| 60.16
|
C=C1C2OCC2NS1(=O)=O
|
C=C1C2OCC2NS1(=O)=O
| true
|
CC1C2CCC2CC1(C)C
|
C=C1C2OCC2NS1(=O)=O
| 161.182
| 34.7235
| -0.7995
| 3
| 1
| 17
| 55.4
|
CCN=C1NC(O)=C(C)S1
|
CCN=c1[nH]c(O)c(C)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1[nH]ccs1
| 158.226
| 41.1755
| 1.01082
| 3
| 2
| 20
| 48.38
|
CON=C1SNN=C1C=C
|
C=Cc1n[nH]sc1=NOC
| false
|
CCCC1CCCC1CC
|
N=c1cn[nH]s1
| 157.198
| 39.1277
| 0.5763
| 4
| 1
| 17
| 50.27
|
CC1=C2C=C(O)N=C2SN1
|
Cc1[nH]sc2nc(O)cc1-2
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2c[nH]sc-2n1
| 154.194
| 39.4885
| 1.59002
| 3
| 2
| 16
| 48.91
|
C=CCC1CNS(=O)(=O)O1
|
C=CCC1CNS(=O)(=O)O1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)NCCO1
| 163.198
| 36.6095
| -0.2043
| 3
| 1
| 19
| 55.4
|
CCC(C)C1=NC(O)=CS1
|
CCC(C)c1nc(O)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 157.238
| 42.4848
| 2.3622
| 3
| 1
| 21
| 33.12
|
CC1=NSC(=N1)C1CC1N
|
Cc1nsc(C2CC2N)n1
| false
|
CC1CCC(C2CC2C)C1
|
c1nsc(C2CC2)n1
| 155.226
| 39.9794
| 0.66112
| 4
| 1
| 19
| 51.8
|
ClC1=C2C3CC3ON2N=C1
|
Clc1cnn2c1C1CC1O2
| false
|
CC1CCC2CC3CC3C12
|
c1cc2n(n1)OC1CC21
| 156.572
| 34.963
| 0.8346
| 3
| 0
| 15
| 27.05
|
CC1C=CS(=O)(=O)CC1=C
|
C=C1CS(=O)(=O)C=CC1C
| false
|
CC1CCC(C)(C)CC1C
|
C=C1CC=CS(=O)(=O)C1
| 158.222
| 41.2308
| 1.1208
| 2
| 0
| 20
| 34.14
|
CCOC1=C(N)N=C(C)S1
|
CCOc1sc(C)nc1N
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 158.226
| 42.4324
| 1.43242
| 4
| 1
| 20
| 48.14
|
NCC(=C)C1=CC=C(O)S1
|
C=C(CN)c1ccc(O)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 155.222
| 44.0722
| 1.4256
| 3
| 2
| 19
| 46.25
|
CC1CNC(=S)NN=CO1
|
CC1CNC(=S)NN=CO1
| true
|
CC1CCCCC(C)CC1
|
S=C1NCCOC=NN1
| 159.214
| 42.7754
| -0.1875
| 3
| 2
| 19
| 45.65
|
C=CCC1=CSC=C1C#C
|
C#Cc1cscc1CC=C
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 148.23
| 46.155
| 2.4579
| 1
| 0
| 18
| 0
|
O=S(=O)(CC#CC#C)C#C
|
C#CC#CCS(=O)(=O)C#C
| false
|
CCCCCC(C)(C)CC
| 152.174
| 39.2288
| -0.3715
| 2
| 0
| 14
| 34.14
|
|
ON1CC=CC=CNC1=S
|
ON1CC=CC=CNC1=S
| true
|
CC1CCCCCCC1C
|
S=C1NC=CC=CCN1
| 156.21
| 42.5062
| 0.6356
| 2
| 2
| 18
| 35.5
|
NC1=NC(=CS1)C#CC=O
|
Nc1nc(C#CC=O)cs1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 152.178
| 39.4684
| 0.2757
| 4
| 1
| 14
| 55.98
|
C=C1COCC=CS1(=O)=O
|
C=C1COCC=CS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
C=C1COCC=CS1(=O)=O
| 160.194
| 38.0188
| 0.4588
| 3
| 0
| 18
| 43.37
|
CNC1=CC(Cl)=CC=C1N
|
CNc1cc(Cl)ccc1N
| false
|
CCC1CC(C)CCC1C
|
c1ccccc1
| 156.616
| 45.4111
| 1.9639
| 2
| 2
| 19
| 38.05
|
CN1CC(N)(C=C)S1(=O)=O
|
C=CC1(N)CN(C)S1(=O)=O
| false
|
CCC1(C)CC(C)C1(C)C
|
O=S1(=O)CCN1
| 162.214
| 38.6652
| -0.8974
| 3
| 1
| 20
| 63.4
|
CC1=NN(C=CC1)C(N)=S
|
CC1=NN(C(N)=S)C=CC1
| false
|
CC1CCCC(C(C)C)C1
|
C1=CNN=CC1
| 155.226
| 45.4904
| 0.8253
| 2
| 1
| 19
| 41.62
|
CC(C)(N)C1=C(O)N=CS1
|
CC(C)(N)c1scnc1O
| false
|
CC1CCCC1C(C)(C)C
|
c1cscn1
| 158.226
| 40.9922
| 1.0425
| 4
| 2
| 20
| 59.14
|
CCS(=O)(=O)C(=N)NOC
|
CCS(=O)(=O)C(=N)NOC
| true
|
CCCC(C)C(C)(C)CC
| 166.202
| 37.3322
| -0.49313
| 4
| 2
| 20
| 79.25
|
|
CN1SC(=O)C2=NCCN12
|
CN1SC(=O)C2=NCCN21
| false
|
CC1CC(C)C2CCCC12
|
O=C1SNN2CCN=C12
| 157.198
| 39.369
| -0.2643
| 5
| 0
| 17
| 35.91
|
CC1=C(C=C)S(=O)(=O)NC1
|
C=CC1=C(C)CNS1(=O)=O
| false
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)C=CCN1
| 159.21
| 39.8195
| 0.3794
| 2
| 1
| 19
| 46.17
|
NC1(CNNS1(=O)=O)C#C
|
C#CC1(N)CNNS1(=O)=O
| false
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CCNN1
| 161.186
| 35.8096
| -2.2878
| 4
| 3
| 17
| 84.22
|
OC1=C2OC(C3CC23)=C1Cl
|
Oc1c2oc(c1Cl)C1CC21
| false
|
CC1C(C)C2CC1C1CC21
|
c1cc2oc1C1CC21
| 156.568
| 35.4818
| 2.2231
| 2
| 1
| 15
| 33.37
|
CC1CN(C=C)C(=S)NO1
|
C=CN1CC(C)ONC1=S
| false
|
CCC1CC(C)CCC1C
|
S=C1NCCON1
| 158.226
| 43.1837
| 0.6401
| 2
| 1
| 20
| 24.5
|
O=C1CNNS(=O)(=O)C=C1
|
O=C1C=CS(=O)(=O)NNC1
| false
|
CC1CCCC(C)(C)CC1
|
O=C1C=CS(=O)(=O)NNC1
| 162.17
| 34.2052
| -1.4932
| 4
| 2
| 16
| 75.27
|
CNC1=C(C)SC(CN)=C1
|
CNc1cc(CN)sc1C
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 156.254
| 46.4941
| 1.55692
| 3
| 2
| 22
| 38.05
|
CCNC(=S)NN1CCC1
|
CCNC(=S)NN1CCC1
| true
|
CCCC(C)CC1CCC1
|
C1CNC1
| 159.258
| 45.6004
| 0.0911
| 2
| 2
| 23
| 27.3
|
CCCNS(=O)(=O)N1CC1
|
CCCNS(=O)(=O)N1CC1
| true
|
CCCCC(C)(C)C1CC1
|
C1CN1
| 164.23
| 38.7865
| -0.4536
| 2
| 1
| 22
| 49.18
|
CCC1=CN(SC1=O)C=C
|
C=Cn1cc(CC)c(=O)s1
| false
|
CCC1CC(C)C(CC)C1
|
O=c1cc[nH]s1
| 155.222
| 44.344
| 1.5727
| 3
| 0
| 19
| 22
|
NCC=CC1=C(Cl)C=CN1
|
NCC=Cc1[nH]ccc1Cl
| false
|
CCCCC1CCCC1C
|
c1cc[nH]c1
| 156.616
| 43.8911
| 1.64
| 1
| 2
| 19
| 41.81
|
CC(=N)N1CC1S(C)(=O)=O
|
CC(=N)N1CC1S(C)(=O)=O
| true
|
CC(C)C1CC1C(C)(C)C
|
C1CN1
| 162.214
| 38.7385
| -0.33013
| 3
| 1
| 20
| 61
|
CC=C(N=CN)S(O)(=O)=O
|
CC=C(N=CN)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 164.186
| 37.985
| -0.2775
| 3
| 2
| 18
| 92.75
|
|
O=S1(=O)C=C(C#N)C2OC12
|
N#CC1=CS(=O)(=O)C2OC12
| false
|
CCC1CC(C)(C)C2CC12
|
O=S1(=O)C=CC2OC21
| 157.15
| 31.2768
| -0.45282
| 4
| 0
| 13
| 70.46
|
CNS(=O)(=O)CC(C)C#C
|
C#CC(C)CS(=O)(=O)NC
| false
|
CCC(C)CC(C)(C)CC
| 161.226
| 40.8435
| -0.1951
| 2
| 1
| 21
| 46.17
|
|
CNC(=S)N(O)CC(C)N
|
CNC(=S)N(O)CC(C)N
| true
|
CCC(C)C(C)CC(C)C
| 163.246
| 43.7996
| -0.4709
| 3
| 3
| 23
| 61.52
|
|
S=C1NNC2CC(N1)C=C2
|
S=C1NNC2C=CC(C2)N1
| false
|
CC1CCC2CCC(C1)C2
|
S=C1NNC2C=CC(C2)N1
| 155.226
| 43.3381
| -0.3342
| 2
| 3
| 19
| 36.09
|
O=CN1CCCCS1(=O)=O
|
O=CN1CCCCS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CCCCN1
| 163.198
| 35.7908
| -0.4316
| 3
| 0
| 19
| 54.45
|
COC1=C(OC=C)C=NS1
|
C=COc1cnsc1OC
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.194
| 39.491
| 1.674
| 4
| 0
| 17
| 31.35
|
CC=CC1=NSC(C=C)=N1
|
C=Cc1nc(C=CC)ns1
| false
|
CCCC1CCC(CC)C1
|
c1ncsn1
| 152.222
| 44.708
| 2.2142
| 3
| 0
| 18
| 25.78
|
O=S1(=O)COC11C=CC=C1
|
O=S1(=O)COC12C=CC=C2
| false
|
CC1(C)CCC12CCCC2
|
O=S1(=O)COC12C=CC=C2
| 158.178
| 35.8828
| 0.2112
| 3
| 0
| 16
| 43.37
|
C=C1CC2CN2S(=O)(=O)C1
|
C=C1CC2CN2S(=O)(=O)C1
| true
|
CC1CC2CC2C(C)(C)C1
|
C=C1CC2CN2S(=O)(=O)C1
| 159.21
| 38.0378
| -0.0397
| 2
| 0
| 19
| 37.15
|
N=C1NC2=C(SC=C2)C1=N
|
N=C1Nc2ccsc2C1=N
| false
|
CC1CC2CCCC2C1C
|
N=C1Nc2ccsc2C1=N
| 151.194
| 42.4971
| 1.51874
| 3
| 3
| 15
| 59.73
|
CCN=C1C=C(C)SN1N
|
CCN=c1cc(C)sn1N
| false
|
CCCC1CC(C)CC1C
|
N=c1ccs[nH]1
| 157.242
| 43.3004
| 0.49242
| 4
| 1
| 21
| 43.31
|
CC=C1CC=C(C)S1(=O)=O
|
CC=C1CC=C(C)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
C=C1CC=CS1(=O)=O
| 158.222
| 41.0508
| 1.6125
| 2
| 0
| 20
| 34.14
|
CN1CC(=NNC1=S)C#N
|
CN1CC(C#N)=NNC1=S
| false
|
CCC1CCC(C)C(C)C1
|
S=C1NCC=NN1
| 154.198
| 41.4117
| -0.31412
| 3
| 1
| 16
| 51.42
|
OCC1NC2CC2S1(=O)=O
|
O=S1(=O)C(CO)NC2CC21
| false
|
CCC1CC2CC2C1(C)C
|
O=S1(=O)CNC2CC21
| 163.198
| 35.1223
| -1.5363
| 4
| 2
| 19
| 66.4
|
CC1=CCC=CCS1(=O)=O
|
CC1=CCC=CCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)C=CCC=CC1
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
CC1CS(=O)(=O)C(=O)C1O
|
CC1CS(=O)(=O)C(=O)C1O
| true
|
CC1CC(C)(C)C(C)C1C
|
O=C1CCCS1(=O)=O
| 164.182
| 33.9646
| -1.0616
| 4
| 1
| 18
| 71.44
|
ON=C1SC=CN1CC=C
|
C=CCn1ccsc1=NO
| false
|
CCCC1CCCC1CC
|
N=c1[nH]ccs1
| 156.21
| 39.8555
| 1.0255
| 4
| 1
| 18
| 37.52
|
CC1(O)C(CS1(=O)=O)C#N
|
CC1(O)C(C#N)CS1(=O)=O
| false
|
CCC1CC(C)(C)C1(C)C
|
O=S1(=O)CCC1
| 161.182
| 33.5136
| -0.73692
| 4
| 1
| 17
| 78.16
|
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