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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OCC1=NSC2=C1NC=N2
|
OCc1nsc2nc[nH]c12
| false
|
CCC1CCC2CCCC12
|
c1nc2sncc2[nH]1
| 155.182
| 37.6885
| 0.5117
| 4
| 2
| 15
| 61.8
|
OS(=O)(=O)C(=C)C(=O)C#C
|
C#CC(=O)C(=C)S(=O)(=O)O
| false
|
CCC(C)C(C)C(C)(C)C
| 160.15
| 34.5286
| -0.4098
| 3
| 1
| 14
| 71.44
|
|
NC1=NC2=C(SC=C2)N1O
|
Nc1nc2ccsc2n1O
| false
|
CC1CC2CCCC2C1C
|
c1nc2ccsc2[nH]1
| 155.182
| 39.2069
| 0.9173
| 5
| 2
| 15
| 64.07
|
CC(CS(=O)(=O)C#N)C=O
|
CC(C=O)CS(=O)(=O)C#N
| false
|
CCC(C)CC(C)(C)CC
| 161.182
| 34.6278
| -0.28272
| 4
| 0
| 17
| 75
|
|
OC1=CC(Cl)=C(N1)C1CN1
|
Oc1cc(Cl)c(C2CN2)[nH]1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1c[nH]c(C2CN2)c1
| 158.588
| 38.2112
| 1.018
| 2
| 3
| 17
| 57.96
|
OC(=O)C=CC1=CSC=C1
|
O=C(O)C=Cc1ccsc1
| false
|
CC(C)CCC1CCCC1
|
c1ccsc1
| 154.19
| 40.9888
| 1.8459
| 2
| 1
| 16
| 37.3
|
O=S1(=O)CC2CC2C11CC1
|
O=S1(=O)CC2CC2C12CC2
| false
|
CC1(C)CC2CC2C12CC2
|
O=S1(=O)CC2CC2C12CC2
| 158.222
| 37.3488
| 0.5835
| 2
| 0
| 20
| 34.14
|
NC1=CSN=C1COC=C
|
C=COCc1nscc1N
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 156.21
| 41.5124
| 1.3854
| 4
| 1
| 18
| 48.14
|
CC1C2C1(C)CCS2(=O)=O
|
CC1C2C1(C)CCS2(=O)=O
| true
|
CC1C2C(C)(C)CCC12C
|
O=S1(=O)CCC2CC21
| 160.238
| 39.4628
| 0.8295
| 2
| 0
| 22
| 34.14
|
CC(C(C)(C)O)S(N)(=O)=O
|
CC(C(C)(C)O)S(N)(=O)=O
| true
|
CC(C(C)(C)C)C(C)(C)C
| 167.23
| 38.867
| -0.5657
| 3
| 2
| 23
| 80.39
|
|
CCC1C(O)S(=O)(=O)N1C
|
CCC1C(O)S(=O)(=O)N1C
| true
|
CCC1C(C)C(C)(C)C1C
|
O=S1(=O)CCN1
| 165.214
| 36.7686
| -0.6414
| 3
| 1
| 21
| 57.61
|
O1C2C=CC3=C(SN=C3)C12
|
C1=CC2OC2c2sncc21
| false
|
C1CC2CCC3CC3C2C1
|
C1=CC2OC2c2sncc21
| 151.19
| 38.762
| 1.6098
| 3
| 0
| 15
| 25.42
|
ClC1=C2OC=CCN2C=C1
|
Clc1ccn2c1OC=CC2
| false
|
CC1CCC2CCCCC12
|
C1=COc2cccn2C1
| 155.584
| 39.21
| 2.0476
| 2
| 0
| 16
| 14.16
|
CCC=C1C=CNS1(=O)=O
|
CCC=C1C=CNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
C=C1C=CNS1(=O)=O
| 159.21
| 39.5695
| 0.727
| 2
| 1
| 19
| 46.17
|
COC1=CC2=C(COC2)S1
|
COc1cc2c(s1)COC2
| false
|
CCC1CC2CCCC2C1
|
c1cc2c(s1)COC2
| 156.206
| 39.364
| 1.7869
| 3
| 0
| 18
| 18.46
|
NC1=CS(=O)(=O)C=C1C#N
|
N#CC1=CS(=O)(=O)C=C1N
| false
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)C=CC=C1
| 156.166
| 34.8862
| -0.37762
| 4
| 1
| 14
| 83.95
|
O=C1NNC(=S)NC1C#C
|
C#CC1NC(=S)NNC1=O
| false
|
CCC1CC(C)CCC1C
|
O=C1CNC(=S)NN1
| 155.182
| 39.6331
| -1.5029
| 2
| 3
| 15
| 53.16
|
O=S(=O)(C#N)C1CCNC1
|
N#CS(=O)(=O)C1CCNC1
| false
|
CCC(C)(C)C1CCCC1
|
C1CCNC1
| 160.198
| 35.8075
| -0.75582
| 4
| 1
| 18
| 69.96
|
CC1=C(CC#C)N=C(N)S1
|
C#CCc1nc(N)sc1C
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 152.222
| 43.8004
| 1.20942
| 3
| 1
| 18
| 38.91
|
NN1C(=N)C(=C)CS1(=O)=O
|
C=C1CS(=O)(=O)N(N)C1=N
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1CS(=O)(=O)NC1=N
| 161.186
| 36.6799
| -0.96103
| 4
| 2
| 17
| 87.25
|
NC1=C(O)C(NC=N)=CS1
|
N=CNc1csc(N)c1O
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 157.198
| 42.8026
| 1.05487
| 4
| 4
| 17
| 82.13
|
CCC1=C2SC=CN2C=N1
|
CCc1ncn2ccsc12
| false
|
CCC1CCC2CCCC12
|
c1cn2cncc2s1
| 152.222
| 42.447
| 1.9582
| 3
| 0
| 18
| 17.3
|
S1C=CC(=C1)C1=NSC=C1
|
c1cc(-c2ccsn2)cs1
| false
|
C1CCC(C2CCCC2)C1
|
c1cc(-c2ccsn2)cs1
| 167.258
| 45.427
| 2.8716
| 3
| 0
| 15
| 12.89
|
C=C1C=CN2C(=N)SN=C12
|
C=c1ccn2c(=N)snc12
| false
|
CC1CCC2C(C)CCC12
|
C=c1ccn2c(=N)snc12
| 151.194
| 39.6637
| 0.00447
| 4
| 1
| 15
| 41.15
|
O=S1(=O)NC2CC3OC3C12
|
O=S1(=O)NC2CC3OC3C21
| false
|
CC1(C)CC2CC3CC3C21
|
O=S1(=O)NC2CC3OC3C21
| 161.182
| 32.9095
| -1.1723
| 3
| 1
| 17
| 58.7
|
CN(C)C(=S)N1CCC1=O
|
CN(C)C(=S)N1CCC1=O
| true
|
CC(C)C(C)C1CCC1C
|
O=C1CCN1
| 158.226
| 42.615
| 0.0652
| 2
| 0
| 20
| 23.55
|
OC1CC2OCC2S1(=O)=O
|
O=S1(=O)C(O)CC2OCC21
| false
|
CC1CC2CCC2C1(C)C
|
O=S1(=O)CCC2OCC21
| 164.182
| 33.0716
| -1.1093
| 4
| 1
| 18
| 63.6
|
C#CC1=C2NCCC2=CS1
|
C#Cc1scc2c1NCC2
| false
|
CCC1CCC2CCCC12
|
c1scc2c1CCN2
| 149.218
| 44.4477
| 1.6974
| 2
| 1
| 17
| 12.03
|
CCC1C(C)CCS1(=O)=O
|
CCC1C(C)CCS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)CCCC1
| 162.254
| 41.6468
| 1.2196
| 2
| 0
| 24
| 34.14
|
NS(=O)(=O)CCCCCO
|
NS(=O)(=O)CCCCCO
| true
|
CCCCCCC(C)(C)C
| 167.23
| 38.911
| -0.5625
| 3
| 2
| 23
| 80.39
|
|
CC#CCCCS(N)(=O)=O
|
CC#CCCCS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 161.226
| 40.6582
| 0.0784
| 2
| 1
| 21
| 60.16
|
|
NC1C2CNS(=O)(=O)CC12
|
NC1C2CNS(=O)(=O)CC12
| true
|
CC1C2CCC(C)(C)CC12
|
O=S1(=O)CC2CC2CN1
| 162.214
| 36.7449
| -1.5073
| 3
| 2
| 20
| 72.19
|
C=C1C=CNC(=N)S1(=O)=O
|
C=C1C=CNC(=N)S1(=O)=O
| true
|
CC1CCCC(C)C1(C)C
|
C=C1C=CNC(=N)S1(=O)=O
| 158.182
| 38.0622
| -0.03343
| 3
| 2
| 16
| 70.02
|
CC=CCC1=NSC(O)=C1
|
CC=CCc1cc(O)sn1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 155.222
| 42.2968
| 1.9673
| 3
| 1
| 19
| 33.12
|
CC(O)C1=C(C)C=C(O)S1
|
Cc1cc(O)sc1C(C)O
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 158.222
| 41.3546
| 1.81542
| 3
| 2
| 20
| 40.46
|
NC1=NC(=CS1)C1COC1
|
Nc1nc(C2COC2)cs1
| false
|
CC1CCC(C2CCC2)C1
|
c1nc(C2COC2)cs1
| 156.21
| 40.0864
| 0.8391
| 4
| 1
| 18
| 48.14
|
CC1=CN=C(CN)C=C1Cl
|
Cc1cnc(CN)cc1Cl
| false
|
CCC1CCC(C)C(C)C1
|
c1ccncc1
| 156.616
| 41.8754
| 1.50212
| 2
| 1
| 19
| 38.91
|
NN1C(=O)CC2=C1C=NS2
|
NN1C(=O)Cc2sncc21
| false
|
CC1CC2CCCC2C1C
|
O=C1Cc2sncc2N1
| 155.182
| 37.4914
| -0.0941
| 4
| 1
| 15
| 59.22
|
O=S1(=O)COC1CN1CC1
|
O=S1(=O)COC1CN1CC1
| true
|
CC1(C)CCC1CC1CC1
|
O=S1(=O)COC1CN1CC1
| 163.198
| 35.0998
| -0.9694
| 4
| 0
| 19
| 46.38
|
CC1C(CN1C)S(N)(=O)=O
|
CC1C(S(N)(=O)=O)CN1C
| false
|
CC1CC(C(C)(C)C)C1C
|
C1CNC1
| 164.23
| 38.9872
| -1.0226
| 3
| 1
| 22
| 63.4
|
NCCCC(O)S(N)(=O)=O
|
NCCCC(O)S(N)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 168.218
| 37.4024
| -1.6678
| 4
| 3
| 22
| 106.41
|
|
C=C1CC2NC1CS2(=O)=O
|
C=C1CC2NC1CS2(=O)=O
| true
|
CC1CC2CC1CC2(C)C
|
C=C1CC2NC1CS2(=O)=O
| 159.21
| 38.2555
| -0.341
| 3
| 1
| 19
| 46.17
|
CC=C(C#N)C1=NN=NS1
|
CC=C(C#N)c1nnns1
| false
|
CCC(CC)C1CCCC1
|
c1nnns1
| 152.182
| 36.968
| 0.85998
| 5
| 0
| 14
| 62.46
|
C1OC2=NN3C=CSC3=C12
|
c1cn2nc3c(c2s1)CO3
| false
|
C1CC2CC3CCC3C2C1
|
c1cn2nc3c(c2s1)CO3
| 152.178
| 37.401
| 1.2882
| 4
| 0
| 14
| 26.53
|
CCCOC1=NC(C)=NS1
|
CCCOc1nc(C)ns1
| false
|
CCCCC1CCC(C)C1
|
c1ncsn1
| 158.226
| 40.432
| 1.63532
| 4
| 0
| 20
| 35.01
|
C=CC1=CC2=C(S1)C=NS2
|
C=Cc1cc2sncc2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2sncc2s1
| 167.258
| 47.588
| 3.0008
| 3
| 0
| 15
| 12.89
|
CC(C=O)C1=NSC(C)=C1
|
Cc1cc(C(C)C=O)ns1
| false
|
CCC(C)C1CCC(C)C1
|
c1cnsc1
| 155.222
| 41.33
| 1.75392
| 3
| 0
| 19
| 29.96
|
CCOC1=C(C)NC(=O)S1
|
CCOc1sc(=O)[nH]c1C
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 159.21
| 40.8457
| 1.14352
| 3
| 1
| 19
| 42.09
|
CC1CC1(C)S(=O)(=O)NO
|
CC1CC1(C)S(=O)(=O)NO
| true
|
CCC(C)(C)C1(C)CC1C
|
C1CC1
| 165.214
| 36.028
| 0.0935
| 3
| 2
| 21
| 66.4
|
CCC1=NC(=CS1)C(N)=N
|
CCc1nc(C(=N)N)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 155.226
| 42.5081
| 0.98957
| 3
| 2
| 19
| 62.76
|
C=CC1OC2=C1NSC2=N
|
C=CC1Oc2c1[nH]sc2=N
| false
|
CCC1CC2C(C)CCC12
|
N=c1s[nH]c2c1OC2
| 154.194
| 38.0904
| 1.17517
| 3
| 2
| 16
| 48.87
|
CC1C=C(C)N(N)S1(=O)=O
|
CC1=CC(C)S(=O)(=O)N1N
| false
|
CC1CC(C)C(C)(C)C1C
|
O=S1(=O)CC=CN1
| 162.214
| 38.1652
| -0.2022
| 3
| 1
| 20
| 63.4
|
CC(=C)C#CC1=NC=NS1
|
C=C(C)C#Cc1ncns1
| false
|
CC(C)CCC1CCCC1
|
c1ncsn1
| 150.206
| 41.601
| 1.4657
| 3
| 0
| 16
| 25.78
|
NC(=N)CC1=CC(Cl)=CS1
|
N=C(N)Cc1cc(Cl)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 174.656
| 44.9471
| 1.87997
| 2
| 2
| 17
| 49.87
|
CC(C)NC(=S)N1CCC1
|
CC(C)NC(=S)N1CCC1
| true
|
CC(C)CC(C)C1CCC1
|
C1CNC1
| 158.27
| 47.0597
| 0.975
| 1
| 1
| 24
| 15.27
|
NN(CCC#C)C(=S)NO
|
C#CCCN(N)C(=S)NO
| false
|
CCCCC(C)C(C)CC
| 159.214
| 41.8636
| -0.5509
| 3
| 3
| 19
| 61.52
|
|
OCCCS(=O)(=O)N1CC1
|
O=S(=O)(CCCO)N1CC1
| false
|
CCCCC(C)(C)C1CC1
|
C1CN1
| 165.214
| 37.0626
| -0.9858
| 3
| 1
| 21
| 57.38
|
NC1=C(COC=C)SC=N1
|
C=COCc1scnc1N
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 156.21
| 41.5124
| 1.3854
| 4
| 1
| 18
| 48.14
|
CC1=C(C#N)S(=O)(=O)C=C1
|
CC1=C(C#N)S(=O)(=O)C=C1
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)C=CC=C1
| 155.178
| 36.3728
| 0.72608
| 3
| 0
| 15
| 57.93
|
CC1N2CC2C(=C)S1(=O)=O
|
C=C1C2CN2C(C)S1(=O)=O
| false
|
CC1C2CC2C(C)C1(C)C
|
C=C1C2CN2CS1(=O)=O
| 159.21
| 38.0158
| -0.0413
| 3
| 0
| 19
| 37.15
|
CC1=CN=CC2=C1N=CS2
|
Cc1cncc2scnc12
| false
|
CC1CCCC2CCCC12
|
c1cc2ncsc2cn1
| 150.206
| 42.152
| 1.99972
| 3
| 0
| 16
| 25.78
|
C=CC1=C2N=NSC2=NO1
|
C=Cc1onc2snnc12
| false
|
CCC1CCC2CCCC12
|
c1onc2snnc12
| 153.166
| 37.567
| 1.3223
| 5
| 0
| 13
| 51.81
|
CC(CO)C1=NC(C)=CS1
|
Cc1csc(C(C)CO)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 157.238
| 42.3518
| 1.54732
| 3
| 1
| 21
| 33.12
|
CC12CC3=NSC=C3C1N2
|
CC12Cc3nscc3C1N2
| false
|
CC12CC3CCCC3C1C2
|
c1snc2c1C1NC1C2
| 152.222
| 40.0997
| 1.1022
| 3
| 1
| 18
| 34.83
|
COC1=C(C)C(C=C)=NS1
|
C=Cc1nsc(OC)c1C
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 155.222
| 43.494
| 2.10312
| 3
| 0
| 19
| 22.12
|
CC(C#N)N(C=C)C(N)=S
|
C=CN(C(N)=S)C(C)C#N
| false
|
CCC(C)C(CC)C(C)C
| 155.226
| 43.8964
| 0.58758
| 2
| 1
| 19
| 53.05
|
|
ON=C1SN2NCCC2=C1
|
ON=c1cc2n(s1)NCC2
| false
|
CCC1CC2CCCC2C1
|
N=c1cc2n(s1)NCC2
| 157.198
| 37.5902
| -0.0609
| 5
| 2
| 17
| 49.55
|
CC(OC1=NSC=C1)=NN
|
CC(=NN)Oc1ccsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 157.198
| 40.0384
| 0.814
| 5
| 1
| 17
| 60.5
|
S=C1NC(CC#N)C2CN12
|
N#CCC1NC(=S)N2CC12
| false
|
CCCC1CC(C)C2CC12
|
S=C1NCC2CN12
| 153.21
| 40.2457
| -0.15902
| 2
| 1
| 17
| 38.83
|
CC1=C(COS1(=O)=O)C=C
|
C=CC1=C(C)S(=O)(=O)OC1
| false
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)C=CCO1
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
CC1=CC(Cl)=C(O)N1C=N
|
Cc1cc(Cl)c(O)n1C=N
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 158.588
| 40.0255
| 1.61069
| 3
| 2
| 17
| 49.01
|
CC1C(C)=CC(=O)S1(=O)=O
|
CC1=CC(=O)S(=O)(=O)C1C
| false
|
CC1CC(C)C(C)(C)C1C
|
O=C1C=CCS1(=O)=O
| 160.194
| 37.1458
| 0.2762
| 3
| 0
| 18
| 51.21
|
CC=CC1=C2CNC2=CS1
|
CC=Cc1scc2c1CN2
| false
|
CCCC1CCC2CCC12
|
c1scc2c1CN2
| 151.234
| 46.3537
| 2.7067
| 2
| 1
| 19
| 12.03
|
S=C1N2CC2C2=CCNN12
|
S=C1N2NCC=C2C2CN12
| false
|
CC1C2CCCC2C2CC12
|
S=C1N2NCC=C2C2CN12
| 153.21
| 41.0167
| -0.3268
| 2
| 1
| 17
| 18.28
|
N1C=CC2=NSC=C2N=C1
|
C1=Cc2nscc2N=CN1
| false
|
C1CCC2CCCC2CC1
|
C1=Cc2nscc2N=CN1
| 151.194
| 42.4357
| 1.3768
| 4
| 1
| 15
| 37.28
|
O=S1(=O)C2NC1C1CC2O1
|
O=S1(=O)C2NC1C1CC2O1
| true
|
CC1(C)C2CC1C1CC2C1
|
O=S1(=O)C2NC1C1CC2O1
| 161.182
| 32.9095
| -1.1723
| 4
| 1
| 17
| 55.4
|
CN1C=NC(=C1)S(O)(=O)=O
|
Cn1cnc(S(=O)(=O)O)c1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1c[nH]cn1
| 162.17
| 33.0226
| -0.3332
| 4
| 1
| 16
| 72.19
|
OC1CC=CCNS1(=O)=O
|
O=S1(=O)NCC=CCC1O
| false
|
CC1CCCCCC1(C)C
|
O=S1(=O)CCC=CCN1
| 163.198
| 36.6863
| -0.8159
| 3
| 2
| 19
| 66.4
|
NC1=CC=C(C=C1Cl)C#C
|
C#Cc1ccc(N)c(Cl)c1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccccc1
| 151.596
| 43.7994
| 1.9035
| 1
| 1
| 16
| 26.02
|
CC(=C)C1NC(=S)NN=C1
|
C=C(C)C1C=NNC(=S)N1
| false
|
CC1CCCC(C(C)C)C1
|
S=C1NCC=NN1
| 155.226
| 45.9634
| 0.3946
| 2
| 2
| 19
| 36.42
|
C=NNC1=CS(=O)(=O)OC1
|
C=NNC1=CS(=O)(=O)OC1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)C=CCO1
| 162.17
| 35.6395
| -0.607
| 5
| 1
| 16
| 67.76
|
CC1C(O)C2OC2S1(=O)=O
|
CC1C(O)C2OC2S1(=O)=O
| true
|
CC1C2CC2C(C)(C)C1C
|
O=S1(=O)CCC2OC21
| 164.182
| 33.0496
| -1.1109
| 4
| 1
| 18
| 66.9
|
CON=C1N(C)SC=C1N
|
CON=c1c(N)csn1C
| false
|
CCCC1C(C)CCC1C
|
N=c1ccs[nH]1
| 159.214
| 40.2744
| 0.1309
| 5
| 1
| 19
| 52.54
|
CC1CC(N)CS(=O)(=O)N1
|
CC1CC(N)CS(=O)(=O)N1
| true
|
CC1CC(C)CC(C)(C)C1
|
O=S1(=O)CCCCN1
| 164.23
| 38.9769
| -0.9747
| 3
| 2
| 22
| 72.19
|
S=C1NC2=CCOC=C2N1
|
S=c1[nH]c2c([nH]1)=COCC=2
| false
|
CC1CC2CCCCC2C1
|
S=c1[nH]c2c([nH]1)=COCC=2
| 154.194
| 40.1094
| -0.37901
| 2
| 2
| 16
| 40.81
|
CC1=C(N)C(CC=C)=CS1
|
C=CCc1csc(C)c1N
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 153.25
| 47.3694
| 2.36722
| 2
| 1
| 21
| 26.02
|
CC12CCCC(O1)S2(=O)=O
|
CC12CCCC(O1)S2(=O)=O
| true
|
CC12CCCC(C1)C2(C)C
|
O=S1(=O)C2CCCC1O2
| 162.21
| 36.0488
| 0.6576
| 3
| 0
| 20
| 43.37
|
COC1=C(SN=C1)C1CC1
|
COc1cnsc1C1CC1
| false
|
CCC1CCCC1C1CC1
|
c1cc(C2CC2)sn1
| 155.222
| 40.641
| 2.0291
| 3
| 0
| 19
| 22.12
|
CC(N)CC1=CC(C)=CS1
|
Cc1csc(CC(C)N)c1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 155.266
| 46.4094
| 1.94622
| 2
| 1
| 23
| 26.02
|
C(OC1CC1)C1=NC=NS1
|
c1nsc(COC2CC2)n1
| false
|
C1CCC(CCC2CC2)C1
|
c1nsc(COC2CC2)n1
| 156.21
| 37.72
| 1.2171
| 4
| 0
| 18
| 35.01
|
CN=C1SN=C2CCON12
|
CN=c1snc2n1OCC2
| false
|
CCC1CCC2CCCC12
|
N=c1snc2n1OCC2
| 157.198
| 36.742
| -0.5402
| 5
| 0
| 17
| 39.41
|
O=CNN=CC1=NSC=C1
|
O=CNN=Cc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 155.182
| 38.9077
| 0.223
| 4
| 1
| 15
| 54.35
|
O=S1(=O)OCC2(CC12)C#N
|
N#CC12COS(=O)(=O)C1C2
| false
|
CCC12CCC(C)(C)C1C2
|
O=S1(=O)OCC2CC21
| 159.166
| 31.3228
| -0.37132
| 4
| 0
| 15
| 67.16
|
O=CC1=NNC(=S)N2CC12
|
O=CC1=NNC(=S)N2CC12
| true
|
CCC1CCC(C)C2CC12
|
S=C1NN=CC2CN12
| 155.182
| 39.7267
| -0.8864
| 3
| 1
| 15
| 44.47
|
CC1CC1(C)S(=O)(=O)CO
|
CC1CC1(C)S(=O)(=O)CO
| true
|
CCC(C)(C)C1(C)CC1C
|
C1CC1
| 164.226
| 38.1916
| 0.1495
| 3
| 1
| 22
| 54.37
|
OC(C#C)C1=NSC(O)=C1
|
C#CC(O)c1cc(O)sn1
| false
|
CCC(C)C1CCC(C)C1
|
c1cnsc1
| 155.178
| 37.5716
| 0.5153
| 4
| 2
| 15
| 53.35
|
CCC(OC)=CS(O)(=O)=O
|
CCC(=CS(=O)(=O)O)OC
| false
|
CCC(CC)CC(C)(C)C
| 166.198
| 36.9316
| 0.772
| 3
| 1
| 20
| 63.6
|
|
ON=C1SC=CN1C1CC1
|
ON=c1sccn1C1CC1
| false
|
CCC1CCCC1C1CC1
|
N=c1sccn1C1CC1
| 156.21
| 37.9295
| 1.1744
| 4
| 1
| 18
| 37.52
|
O=CS(=O)(=O)C1CCOC1
|
O=CS(=O)(=O)C1CCOC1
| true
|
CCC(C)(C)C1CCCC1
|
C1CCOC1
| 164.182
| 34.8943
| -0.6197
| 4
| 0
| 18
| 60.44
|
NNC(=S)NC1CC1CO
|
NNC(=S)NC1CC1CO
| true
|
CCC(C)CC1CC1CC
|
C1CC1
| 161.23
| 42.0376
| -1.295
| 3
| 4
| 21
| 70.31
|
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