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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C2CC2CCNC1=S
|
CN1C(=S)NCCC2CC21
| false
|
CC1CCCC2CC2C1C
|
S=C1NCCC2CC2N1
| 156.254
| 44.8757
| 0.5849
| 1
| 1
| 22
| 15.27
|
CC(=C)C1=CSN=C1CO
|
C=C(C)c1csnc1CO
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 155.222
| 42.7448
| 1.6685
| 3
| 1
| 19
| 33.12
|
O=CC1C(=O)C=CS1(=O)=O
|
O=CC1C(=O)C=CS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
O=C1C=CS(=O)(=O)C1
| 160.15
| 32.9188
| -0.9349
| 4
| 0
| 14
| 68.28
|
CC1(O)CNC(=S)N2CC12
|
CC1(O)CNC(=S)N2CC21
| false
|
CC1CCC(C)(C)C2CC12
|
S=C1NCCC2CN12
| 158.226
| 41.7185
| -0.6903
| 2
| 2
| 20
| 35.27
|
CCCC1=C(CC)N=NS1
|
CCCc1snnc1CC
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 156.254
| 43.282
| 2.053
| 3
| 0
| 22
| 25.78
|
ClC1=CN2OCCN2C1=N
|
N=c1c(Cl)cn2n1CCO2
| false
|
CC1CC2CCCC2C1C
|
N=c1ccn2n1CCO2
| 159.576
| 34.7337
| -0.13533
| 4
| 1
| 16
| 42.94
|
O=S1(=O)NCC2=C1CCN2
|
O=S1(=O)NCC2=C1CCN2
| true
|
CC1(C)CCC2CCCC21
|
O=S1(=O)NCC2=C1CCN2
| 160.198
| 36.5682
| -0.8757
| 3
| 2
| 18
| 58.2
|
CC1=C2CC(C)(O)C2=NS1
|
Cc1snc2c1CC2(C)O
| false
|
CC1CCC2C1CC2(C)C
|
c1snc2c1CC2
| 155.222
| 40.1258
| 1.21512
| 3
| 1
| 19
| 33.12
|
O=C1N2CC2C2=C1SN=N2
|
O=C1c2snnc2C2CN12
| false
|
CC1C2CCCC2C2CC12
|
O=C1c2snnc2C2CN12
| 153.166
| 33.6865
| 0.0486
| 4
| 0
| 13
| 45.86
|
C1CC2=CSN=C2CCO1
|
c1snc2c1CCOCC2
| false
|
C1CCC2CCCC2CC1
|
c1snc2c1CCOCC2
| 155.222
| 40.341
| 1.2583
| 3
| 0
| 19
| 22.12
|
O=S(=O)(C#N)N1CC1C#C
|
C#CC1CN1S(=O)(=O)C#N
| false
|
CCC1CC1C(C)(C)CC
|
C1CN1
| 156.166
| 33.8598
| -0.88532
| 3
| 0
| 14
| 60.94
|
CCS(=O)(=O)N(C=C)C=O
|
C=CN(C=O)S(=O)(=O)CC
| false
|
CCC(CC)C(C)(C)CC
| 163.198
| 37.5608
| -0.062
| 3
| 0
| 19
| 54.45
|
|
OC1=CSC2=C1CC(=C)C2
|
C=C1Cc2scc(O)c2C1
| false
|
CC1CC2CCC(C)C2C1
|
C=C1Cc2ccsc2C1
| 152.218
| 42.5318
| 2.1085
| 2
| 1
| 18
| 20.23
|
CC=C1COC(=C)S1(=O)=O
|
C=C1OCC(=CC)S1(=O)=O
| false
|
CCC1CCC(C)C1(C)C
|
C=C1COC(=C)S1(=O)=O
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
COC1=C(C=NS1)C(C)N
|
COc1sncc1C(C)N
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 158.226
| 41.2684
| 1.1714
| 4
| 1
| 20
| 48.14
|
OC1=C2C(OC2=NS1)C#C
|
C#CC1Oc2nsc(O)c21
| false
|
CCC1CC2CCC(C)C12
|
c1snc2c1CO2
| 153.162
| 35.9808
| 0.9154
| 4
| 1
| 13
| 42.35
|
CCC(C)N1SN=CC1=O
|
CCC(C)n1sncc1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1cns[nH]1
| 158.226
| 41.376
| 1.2758
| 4
| 0
| 20
| 34.89
|
O=S1(=O)CCC=C(C1)C#C
|
C#CC1=CCCS(=O)(=O)C1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CC=CCC1
| 156.206
| 40.1868
| 0.3645
| 2
| 0
| 18
| 34.14
|
OCC=CC1=CC(Cl)=CS1
|
OCC=Cc1cc(Cl)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 174.652
| 45.4488
| 2.407
| 2
| 1
| 17
| 20.23
|
CC1CC(=O)S(=O)(=O)CO1
|
CC1CC(=O)S(=O)(=O)CO1
| true
|
CC1CCC(C)(C)C(C)C1
|
O=C1CCOCS1(=O)=O
| 164.182
| 33.9578
| -0.3059
| 4
| 0
| 18
| 60.44
|
C1CN1N=CC1=NSC=C1
|
C(=NN1CC1)c1ccsn1
| false
|
C1CCC(CCC2CC2)C1
|
C(=NN1CC1)c1ccsn1
| 153.21
| 41.281
| 0.7926
| 4
| 0
| 17
| 28.26
|
NC1=CC2=C(N1)SC=C2Cl
|
Nc1cc2c(Cl)csc2[nH]1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsc2[nH]1
| 172.64
| 45.5981
| 2.465
| 2
| 2
| 15
| 41.81
|
CC1=C(Cl)C=C(C#C)N1O
|
C#Cc1cc(Cl)c(C)n1O
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 155.584
| 39.2985
| 1.66852
| 2
| 1
| 16
| 25.16
|
CC(C)N1SC(C)=NC1=N
|
Cc1nc(=N)n(C(C)C)s1
| false
|
CC1CC(C)C(C(C)C)C1
|
N=c1ncs[nH]1
| 157.242
| 41.0807
| 1.31339
| 4
| 1
| 21
| 41.67
|
COS(=O)(=O)N1CC(N)C1
|
COS(=O)(=O)N1CC(N)C1
| true
|
CCC(C)(C)C1CC(C)C1
|
C1CNC1
| 166.202
| 35.4772
| -1.4795
| 4
| 1
| 20
| 72.63
|
C=CCN1CC2=NSC=C12
|
C=CCN1Cc2nscc21
| false
|
CCCC1CC2CCCC12
|
c1snc2c1NC2
| 152.222
| 43.361
| 1.6491
| 3
| 0
| 18
| 16.13
|
CC1CNS(=O)(=O)C1(C)O
|
CC1CNS(=O)(=O)C1(C)O
| true
|
CC1CCC(C)(C)C1(C)C
|
O=S1(=O)CCCN1
| 165.214
| 36.7103
| -0.736
| 3
| 2
| 21
| 66.4
|
CC1CC(=N)N(C)S1(=O)=O
|
CC1CC(=N)N(C)S1(=O)=O
| true
|
CC1CC(C)C(C)(C)C1C
|
N=C1CCS(=O)(=O)N1
| 162.214
| 38.4885
| 0.01747
| 3
| 1
| 20
| 61.23
|
CN(N=C)S(=O)(=O)N1CC1
|
C=NN(C)S(=O)(=O)N1CC1
| false
|
CCC(C)C(C)(C)C1CC1
|
C1CN1
| 163.202
| 37.8048
| -0.9058
| 3
| 0
| 19
| 52.75
|
O=S1(=O)C2OC2CC1C#C
|
C#CC1CC2OC2S1(=O)=O
| false
|
CCC1CC2CC2C1(C)C
|
O=S1(=O)CCC2OC21
| 158.178
| 34.8188
| -0.4684
| 3
| 0
| 16
| 46.67
|
NC1CC(C1)C1=NC=CS1
|
NC1CC(c2nccs2)C1
| false
|
CC1CC(C2CCCC2)C1
|
c1csc(C2CCC2)n1
| 154.238
| 42.0644
| 1.3478
| 3
| 1
| 20
| 38.91
|
CCC(C#C)C1=CSC=N1
|
C#CC(CC)c1cscn1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 151.234
| 43.979
| 2.2699
| 2
| 0
| 19
| 12.89
|
O=C1SNN=C1NCC#C
|
C#CCNc1n[nH]sc1=O
| false
|
CCCCC1CCCC1C
|
O=c1cn[nH]s1
| 155.182
| 40.0574
| -0.1235
| 4
| 2
| 15
| 57.78
|
O=S1(=O)CN=CNC11CC1
|
O=S1(=O)CN=CNC12CC2
| false
|
CC1(C)CCCCC12CC2
|
O=S1(=O)CN=CNC12CC2
| 160.198
| 37.3795
| -0.5197
| 4
| 1
| 18
| 58.53
|
CC12OC1C(=C)NS2(=O)=O
|
C=C1NS(=O)(=O)C2(C)OC12
| false
|
CC1CC(C)(C)C2(C)CC12
|
C=C1NS(=O)(=O)C2OC12
| 161.182
| 34.4735
| -0.4519
| 3
| 1
| 17
| 58.7
|
CC(=C)OC1=CC=C(O)S1
|
C=C(C)Oc1ccc(O)s1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 156.206
| 41.4258
| 2.3661
| 3
| 1
| 18
| 29.46
|
N#CC1=CN=C2SNN=C12
|
N#Cc1cnc2s[nH]nc1-2
| false
|
CCC1CCC2CCCC12
|
c1cc2n[nH]sc-2n1
| 150.166
| 35.5967
| 0.84268
| 4
| 1
| 12
| 65.36
|
CN(C(C)=O)C(=S)NN=C
|
C=NNC(=S)N(C)C(C)=O
| false
|
CCCC(C)C(C)C(C)C
| 159.214
| 43.7267
| -0.0452
| 3
| 1
| 19
| 44.7
|
|
CC1=C(CC(O)=O)SC=C1
|
Cc1ccsc1CC(=O)O
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 156.206
| 40.3958
| 1.68362
| 2
| 1
| 18
| 37.3
|
C=C1C(=O)C(=N)NS1(=O)=O
|
C=C1C(=O)C(=N)NS1(=O)=O
| true
|
CC1CC(C)(C)C(C)C1C
|
C=C1C(=O)C(=N)NS1(=O)=O
| 160.154
| 33.9292
| -1.02053
| 4
| 2
| 14
| 87.09
|
CN(C)C1=C(O)C(Cl)=CS1
|
CN(C)c1scc(Cl)c1O
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 177.656
| 45.3208
| 2.1731
| 3
| 1
| 18
| 23.47
|
O1N=CN=C1C1=CSN=C1
|
c1noc(-c2cnsc2)n1
| false
|
C1CCC(C2CCCC2)C1
|
c1noc(-c2cnsc2)n1
| 153.166
| 35.406
| 1.1931
| 5
| 0
| 13
| 51.81
|
CC1=C(C2CC2)C(Cl)=CO1
|
Cc1occ(Cl)c1C1CC1
| false
|
CC1CCC(C)C1C1CC1
|
c1cc(C2CC2)co1
| 156.612
| 40.43
| 3.11882
| 1
| 0
| 19
| 13.14
|
CC(=C)C(=C)C1=NSN=N1
|
C=C(C)C(=C)c1nnsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1nnsn1
| 153.21
| 41.552
| 1.5224
| 4
| 0
| 17
| 38.67
|
COC1=CSC(CO)=C1N
|
COc1csc(CO)c1N
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 159.21
| 41.2062
| 0.8312
| 4
| 2
| 19
| 55.48
|
CC1CCNC(=S)NC1C
|
CC1CCNC(=S)NC1C
| true
|
CC1CCCC(C)C(C)C1
|
S=C1NCCCCN1
| 158.27
| 46.9794
| 0.8788
| 1
| 2
| 24
| 24.06
|
CNC1=NN=C(S1)C(C)=O
|
CNc1nnc(C(C)=O)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1nncs1
| 157.198
| 39.4602
| 0.7824
| 5
| 1
| 17
| 54.88
|
CCN1NC2CC2S1(=O)=O
|
CCN1NC2CC2S1(=O)=O
| true
|
CCC1CC2CC2C1(C)C
|
O=S1(=O)NNC2CC21
| 162.214
| 36.6285
| -0.7028
| 3
| 1
| 20
| 49.41
|
CN1SC(CN)=C(C)C1=N
|
Cc1c(CN)sn(C)c1=N
| false
|
CCC1CC(C)C(C)C1C
|
N=c1ccs[nH]1
| 157.242
| 41.7731
| 0.33319
| 4
| 2
| 21
| 54.8
|
NC1CC2=CN=CC(Cl)=C12
|
NC1Cc2cncc(Cl)c21
| false
|
CC1CCCC2CC(C)C12
|
c1cc2c(cn1)CC2
| 154.6
| 39.8794
| 1.2909
| 2
| 1
| 17
| 38.91
|
CC(C)=COC1=CSN=N1
|
CC(C)=COc1csnn1
| false
|
CC(C)CCC1CCCC1
|
c1csnn1
| 156.21
| 39.968
| 1.8406
| 4
| 0
| 18
| 35.01
|
C=CC(C#C)C1=NSN=C1
|
C#CC(C=C)c1cnsn1
| false
|
CCC(CC)C1CCCC1
|
c1cnsn1
| 150.206
| 41.68
| 1.4409
| 3
| 0
| 16
| 25.78
|
CCS(=O)(=O)C=CC1CN1
|
CCS(=O)(=O)C=CC1CN1
| true
|
CCC(C)(C)CCC1CC1
|
C1CN1
| 161.226
| 40.3915
| -0.0934
| 3
| 1
| 21
| 56.08
|
O=CNNCC1=CSC=C1
|
O=CNNCc1ccsc1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 156.21
| 40.3584
| 0.4987
| 3
| 2
| 18
| 41.13
|
CN=C1SNC2=C1NC2C
|
CN=c1s[nH]c2c1NC2C
| false
|
CCC1CCC2C(C)CC12
|
N=c1s[nH]c2c1NC2
| 155.226
| 42.1944
| 1.0932
| 3
| 2
| 19
| 40.18
|
OCC1=C(CC=C)N=CS1
|
C=CCc1ncsc1CO
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 155.222
| 41.9378
| 1.3639
| 3
| 1
| 19
| 33.12
|
OS(=O)(=O)C=CN1CCC1
|
O=S(=O)(O)C=CN1CCC1
| false
|
CC(C)(C)CCC1CCC1
|
C1CNC1
| 163.198
| 36.8786
| 0.0511
| 3
| 1
| 19
| 57.61
|
CC1OC2=C(SC=C2)C=C1
|
CC1C=Cc2sccc2O1
| false
|
CC1CCC2CCCC2C1
|
C1=Cc2sccc2OC1
| 152.218
| 43.443
| 2.5422
| 2
| 0
| 18
| 9.23
|
S=C1NCCC=CC=CN1
|
S=C1NC=CC=CCCN1
| false
|
CC1CCCCCCCC1
|
S=C1NC=CC=CCCN1
| 154.238
| 46.6334
| 0.9241
| 1
| 2
| 20
| 24.06
|
CC1=CS(=O)(=O)CC(=C)C1
|
C=C1CC(C)=CS(=O)(=O)C1
| false
|
CC1CC(C)CC(C)(C)C1
|
C=C1CC=CS(=O)(=O)C1
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
NN(C1CCCC1)C(N)=S
|
NC(=S)N(N)C1CCCC1
| false
|
CC(C)C(C)C1CCCC1
|
C1CCCC1
| 159.258
| 45.0678
| 0.3483
| 2
| 2
| 23
| 55.28
|
NC1=C(CO)N=C(S1)C=C
|
C=Cc1nc(CO)c(N)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 156.21
| 42.5402
| 0.8606
| 4
| 2
| 18
| 59.14
|
CC(C)C(=C)S(=O)(=O)C#N
|
C=C(C(C)C)S(=O)(=O)C#N
| false
|
CCC(C)(C)C(C)C(C)C
| 159.21
| 38.5108
| 1.05198
| 3
| 0
| 19
| 57.93
|
|
NN=C1SNC=C1OC=C
|
C=COc1c[nH]sc1=NN
| false
|
CCCC1CCCC1CC
|
N=c1cc[nH]s1
| 157.198
| 39.2451
| 0.3729
| 4
| 2
| 17
| 63.4
|
CC=C1NC(=S)NC1(C)C
|
CC=C1NC(=S)NC1(C)C
| true
|
CCC1CC(C)CC1(C)C
|
C=C1CNC(=S)N1
| 156.254
| 46.7054
| 1.1465
| 1
| 2
| 22
| 24.06
|
ClC1=CN2OC(=C)CC2=C1
|
C=C1Cc2cc(Cl)cn2O1
| false
|
CC1CC2CC(C)CC2C1
|
C=C1Cc2cccn2O1
| 155.584
| 38.866
| 1.6399
| 2
| 0
| 16
| 14.16
|
CC1C2OS(=O)(=O)C1C2=O
|
CC1C2OS(=O)(=O)C1C2=O
| true
|
CC1C2CC(C)(C)C1C2C
|
O=C1C2CC1S(=O)(=O)O2
| 162.166
| 31.7518
| -0.6976
| 4
| 0
| 16
| 60.44
|
CC1(CN1)C1CNC(=S)N1
|
CC1(C2CNC(=S)N2)CN1
| false
|
CC1CCC(C2(C)CC2)C1
|
S=C1NCC(C2CN2)N1
| 157.242
| 43.9321
| -0.8054
| 2
| 3
| 21
| 46
|
OC(C1CN1)C1=CSN=C1
|
OC(c1cnsc1)C1CN1
| false
|
CC(C1CCCC1)C1CC1
|
c1nscc1CC1CN1
| 156.21
| 38.8645
| 0.1483
| 4
| 2
| 18
| 55.06
|
NCCCS(=O)(=O)N1CC1
|
NCCCS(=O)(=O)N1CC1
| true
|
CCCCC(C)(C)C1CC1
|
C1CN1
| 164.23
| 39.0312
| -1.0194
| 3
| 1
| 22
| 63.17
|
C=CC(C#N)C1=NSC=C1
|
C=CC(C#N)c1ccsn1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 150.206
| 40.665
| 1.93628
| 3
| 0
| 16
| 36.68
|
OC1=C2NC(CC2=C)=C1Cl
|
C=C1Cc2[nH]c1c(O)c2Cl
| false
|
CC1CC2CC1C(C)C2C
|
C=C1Cc2ccc1[nH]2
| 155.584
| 40.2055
| 1.943
| 1
| 2
| 16
| 36.02
|
NCC1(COC1)NC(N)=S
|
NCC1(NC(N)=S)COC1
| false
|
CCC1(CC(C)C)CCC1
|
C1COC1
| 161.23
| 42.5255
| -1.4527
| 3
| 3
| 21
| 73.3
|
CCC1CC(=O)NC(=S)N1
|
CCC1CC(=O)NC(=S)N1
| true
|
CCC1CC(C)CC(C)C1
|
O=C1CCNC(=S)N1
| 158.226
| 42.5724
| 0.1594
| 2
| 2
| 20
| 41.13
|
C1C2CN1C1=CSN=C1O2
|
c1snc2c1N1CC(C1)O2
| false
|
C1CC2CC3CC(C3)C2C1
|
c1snc2c1N1CC(C1)O2
| 154.194
| 38.743
| 0.7241
| 4
| 0
| 16
| 25.36
|
CC(C)CC1=CSC=C1O
|
CC(C)Cc1cscc1O
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 156.25
| 44.5258
| 2.6522
| 2
| 1
| 22
| 20.23
|
CCC(=C)C1=CNC(=N)S1
|
C=C(CC)c1c[nH]c(=N)s1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1[nH]ccs1
| 154.238
| 43.8494
| 1.97887
| 2
| 2
| 20
| 39.64
|
CC(C)C1=C(Cl)C=NN1O
|
CC(C)c1c(Cl)cnn1O
| false
|
CC(C)C1C(C)CCC1C
|
c1cn[nH]c1
| 160.604
| 38.5105
| 1.8972
| 3
| 1
| 19
| 38.05
|
CC1=CC(=CS1)N1CCC1
|
Cc1cc(N2CCC2)cs1
| false
|
CC1CCC(C2CCC2)C1
|
c1cc(N2CCC2)cs1
| 153.25
| 45.886
| 2.26662
| 2
| 0
| 21
| 3.24
|
CC1=NSC2=C1C(O)CO2
|
Cc1nsc2c1C(O)CO2
| false
|
CC1CCC2CCC(C)C12
|
c1nsc2c1CCO2
| 157.194
| 37.3058
| 0.87732
| 4
| 1
| 17
| 42.35
|
NC1=C(CC=NO)N=CS1
|
Nc1scnc1CC=NO
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 157.198
| 40.5089
| 0.7278
| 5
| 2
| 17
| 71.5
|
OCCC1=NC=NS1(=O)=O
|
O=S1(=O)N=CN=C1CCO
| false
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=NC=N1
| 162.17
| 36.5496
| -0.861
| 4
| 1
| 16
| 79.09
|
CN(C)C1=NN=C(CO)S1
|
CN(C)c1nnc(CO)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1nncs1
| 159.214
| 40.1588
| 0.0964
| 5
| 1
| 19
| 49.25
|
CC1=CN=C(S1)C=CC#N
|
Cc1cnc(C=CC#N)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 150.206
| 41.498
| 1.9883
| 3
| 0
| 16
| 36.68
|
CC(N(C)C)C1=CSC=N1
|
CC(c1cscn1)N(C)C
| false
|
CC(C)C(C)C1CCCC1
|
c1cscn1
| 156.254
| 44.216
| 1.7657
| 3
| 0
| 22
| 16.13
|
CN1C=NC(C#C)S1(=O)=O
|
C#CC1N=CN(C)S1(=O)=O
| false
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CN=CN1
| 158.182
| 37.7958
| -0.7508
| 3
| 0
| 16
| 49.74
|
NC1C(=C)N=CNS1(=O)=O
|
C=C1N=CNS(=O)(=O)C1N
| false
|
CC1CCCC(C)(C)C1C
|
C=C1CS(=O)(=O)NC=N1
| 161.186
| 37.6629
| -1.2538
| 4
| 2
| 17
| 84.55
|
COC1=CC=CC(O)=C1Cl
|
COc1cccc(O)c1Cl
| false
|
CCC1CCCC(C)C1C
|
c1ccccc1
| 158.584
| 39.6688
| 2.0542
| 2
| 1
| 17
| 29.46
|
C=CC1=CSC2=C1SC=C2
|
C=Cc1csc2ccsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2sccc2s1
| 166.27
| 49.793
| 3.6058
| 2
| 0
| 16
| 0
|
O=S1(=O)CC2CC=COC12
|
O=S1(=O)CC2CC=COC21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)CC2CC=COC21
| 160.194
| 35.9068
| 0.2911
| 3
| 0
| 18
| 43.37
|
NN1C(CCNC1=S)C=C
|
C=CC1CCNC(=S)N1N
| false
|
CCC1CCCC(C)C1C
|
S=C1NCCCN1
| 157.242
| 45.2291
| -0.0051
| 2
| 2
| 21
| 41.29
|
CC1C(C)=CCOS1(=O)=O
|
CC1=CCOS(=O)(=O)C1C
| false
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)CC=CCO1
| 162.21
| 38.0908
| 0.6812
| 3
| 0
| 20
| 43.37
|
CS(=O)(=O)C1=NOCC1=C
|
C=C1CON=C1S(C)(=O)=O
| false
|
CC1CCCC1C(C)(C)C
|
C=C1C=NOC1
| 161.182
| 37.3708
| -0.0691
| 4
| 0
| 17
| 55.73
|
CCOC=CNS(N)(=O)=O
|
CCOC=CNS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 166.202
| 37.0089
| -0.7128
| 3
| 2
| 20
| 81.42
|
|
CC1CC=NOCS1(=O)=O
|
CC1CC=NOCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)CCC=NOC1
| 163.198
| 37.4428
| 0.1533
| 4
| 0
| 19
| 55.73
|
N=C1C=CSN1N=CC#C
|
C#CC=Nn1sccc1=N
| false
|
CCCCC1CCCC1C
|
N=c1ccs[nH]1
| 151.194
| 40.8867
| 0.49617
| 4
| 1
| 15
| 41.14
|
ON1C=CC2=C1SC(O)=C2
|
Oc1cc2ccn(O)c2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsc2[nH]1
| 155.178
| 38.6643
| 1.6457
| 4
| 2
| 15
| 45.39
|
CC1=C(C#C)C(C=C)=CS1
|
C#Cc1c(C=C)csc1C
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 148.23
| 47.082
| 2.68082
| 1
| 0
| 18
| 0
|
CC1(CO)NS(=O)(=O)C=C1
|
CC1(CO)C=CS(=O)(=O)N1
| false
|
CCC1(C)CCC(C)(C)C1
|
O=S1(=O)C=CCN1
| 163.198
| 36.6863
| -0.8159
| 3
| 2
| 19
| 66.4
|
CCC(=O)OCS(C)(=O)=O
|
CCC(=O)OCS(C)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 166.198
| 36.0938
| -0.0583
| 4
| 0
| 20
| 60.44
|
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