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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1C(=O)SC(C)=C1N
|
CCn1c(N)c(C)sc1=O
| false
|
CCC1C(C)CC(C)C1C
|
O=c1[nH]ccs1
| 158.226
| 43.4024
| 0.82032
| 4
| 1
| 20
| 48.02
|
CC(NC1=NSC=C1)C=C
|
C=CC(C)Nc1ccsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 154.238
| 45.3957
| 2.1295
| 3
| 1
| 20
| 24.92
|
NC1CCC2=C1SC(=O)N2
|
NC1CCc2[nH]c(=O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2c(s1)CCC2
| 156.21
| 40.1891
| 0.3824
| 3
| 2
| 18
| 58.88
|
COC(C)=C(C)S(N)(=O)=O
|
COC(C)=C(C)S(N)(=O)=O
| true
|
CCC(C)C(C)C(C)(C)C
| 165.214
| 38.4902
| 0.1727
| 3
| 1
| 21
| 69.39
|
|
CC1=C(CCO)C(O)=CS1
|
Cc1scc(O)c1CCO
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 158.222
| 41.5106
| 1.29692
| 3
| 2
| 20
| 40.46
|
CNCC=CC1=NSC=N1
|
CNCC=Cc1ncsn1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 155.226
| 42.8697
| 0.7707
| 4
| 1
| 19
| 37.81
|
CCC1=CC2=C(O1)N=NS2
|
CCc1cc2snnc2o1
| false
|
CCC1CC2CCCC2C1
|
c1cc2snnc2o1
| 154.194
| 39.059
| 1.8467
| 4
| 0
| 16
| 38.92
|
OC1=C(N=CS1)C1CCC1
|
Oc1scnc1C1CCC1
| false
|
CC1CCCC1C1CCC1
|
c1nc(C2CCC2)cs1
| 155.222
| 40.3708
| 2.1162
| 3
| 1
| 19
| 33.12
|
CCN(C)C1=NSC(N)=C1
|
CCN(C)c1cc(N)sn1
| false
|
CCC(C)C1CCC(C)C1
|
c1cnsc1
| 157.242
| 45.4704
| 1.1814
| 4
| 1
| 21
| 42.15
|
C1CC2C1CC1=C2SC=C1
|
c1cc2c(s1)C1CCC1C2
| false
|
C1CC2CC3CCC3C2C1
|
c1cc2c(s1)C1CCC1C2
| 150.246
| 43.488
| 2.7978
| 1
| 0
| 20
| 0
|
CC#CC1=C(N)C=C(C)S1
|
CC#Cc1sc(C)cc1N
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 151.234
| 46.0204
| 2.01012
| 2
| 1
| 19
| 26.02
|
CCC(CS(C)(=O)=O)=CC
|
CC=C(CC)CS(C)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 162.254
| 43.7588
| 1.3873
| 2
| 0
| 24
| 34.14
|
|
CC(=C)OC1=NNC(=N)S1
|
C=C(C)Oc1n[nH]c(=N)s1
| false
|
CC(C)CC1CCC(C)C1
|
N=c1[nH]ncs1
| 157.198
| 37.7614
| 0.86307
| 4
| 2
| 17
| 61.76
|
C=C(NC=O)C1=NC=CS1
|
C=C(NC=O)c1nccs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 154.194
| 40.3477
| 0.8598
| 3
| 1
| 16
| 41.99
|
CC1=CN2NCCN=C2S1
|
CC1=CN2NCCN=C2S1
| true
|
CC1CC2CCCCC2C1
|
C1=CN2NCCN=C2S1
| 155.226
| 43.4917
| 0.7707
| 4
| 1
| 19
| 27.63
|
CCCC1=CSC(=O)N1C
|
CCCc1csc(=O)n1C
| false
|
CCCC1CCC(C)C1C
|
O=c1[nH]ccs1
| 157.238
| 43.555
| 1.3993
| 3
| 0
| 21
| 22
|
OS(=O)(=O)C1CN(C1)N=C
|
C=NN1CC(S(=O)(=O)O)C1
| false
|
CCC1CC(C(C)(C)C)C1
|
C1CNC1
| 164.186
| 36.4586
| -0.826
| 4
| 1
| 18
| 69.97
|
CC1OC1C1=C(O)SC=N1
|
CC1OC1c1ncsc1O
| false
|
CC1CCCC1C1CC1C
|
c1nc(C2CO2)cs1
| 157.194
| 37.0668
| 1.3085
| 4
| 1
| 17
| 45.65
|
CCS(=O)(=O)N1CC1(C)C
|
CCS(=O)(=O)N1CC1(C)C
| true
|
CCC(C)(C)C1CC1(C)C
|
C1CN1
| 163.242
| 40.2458
| 0.4303
| 2
| 0
| 23
| 37.15
|
NC(=S)NC1CCCC1=C
|
C=C1CCCC1NC(N)=S
| false
|
CC(C)CC1CCCC1C
|
C=C1CCCC1
| 156.254
| 46.7001
| 0.9283
| 1
| 2
| 22
| 38.05
|
C=C1CNCCS(=O)(=O)N1
|
C=C1CNCCS(=O)(=O)N1
| true
|
CC1CCCCC(C)(C)C1
|
C=C1CNCCS(=O)(=O)N1
| 162.214
| 38.9322
| -0.9773
| 3
| 2
| 20
| 58.2
|
CC1CN1C(=S)N(C)N=C
|
C=NN(C)C(=S)N1CC1C
| false
|
CCC(C)C(C)C1CC1C
|
C1CN1
| 157.242
| 46.078
| 0.5228
| 2
| 0
| 21
| 18.61
|
CC=C(C)C1=NSC(N)=N1
|
CC=C(C)c1nsc(N)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1ncsn1
| 155.226
| 43.6464
| 1.5435
| 4
| 1
| 19
| 51.8
|
NCC1CC(N1)S(N)(=O)=O
|
NCC1CC(S(N)(=O)=O)N1
| false
|
CCC1CC(C(C)(C)C)C1
|
C1CNC1
| 165.218
| 37.4903
| -2.0784
| 4
| 3
| 21
| 98.21
|
N=C1NC(=S)N2C1CC2=O
|
N=C1NC(=S)N2C(=O)CC12
| false
|
CC1CC(C)C2C(C)CC12
|
N=C1NC(=S)N2C(=O)CC12
| 155.182
| 38.7114
| -0.54733
| 3
| 2
| 15
| 56.19
|
CCC1=NSN=C1C(C)N
|
CCc1nsnc1C(C)N
| false
|
CCC1CCCC1C(C)C
|
c1cnsn1
| 157.242
| 41.8894
| 1.1202
| 4
| 1
| 21
| 51.8
|
OC1=CC(=CS1)C1CCN1
|
Oc1cc(C2CCN2)cs1
| false
|
CC1CCC(C2CCC2)C1
|
c1cc(C2CCN2)cs1
| 155.222
| 41.3445
| 1.4881
| 3
| 2
| 19
| 32.26
|
CC1=NN=C(CN2CC2)S1
|
Cc1nnc(CN2CC2)s1
| false
|
CC1CCC(CC2CC2)C1
|
c1nnc(CN2CC2)s1
| 155.226
| 39.923
| 0.66212
| 4
| 0
| 19
| 28.79
|
CCC1=C(NC)SC=C1Cl
|
CCc1c(Cl)csc1NC
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 175.684
| 48.2537
| 3.0056
| 2
| 1
| 20
| 12.03
|
CN1CC1C1=CC(Cl)=CN1
|
CN1CC1c1cc(Cl)c[nH]1
| false
|
CC1CCC(C2CC2C)C1
|
c1c[nH]c(C2CN2)c1
| 156.616
| 41.1737
| 1.6546
| 1
| 1
| 19
| 18.8
|
NC1=CC2=C(S1)SC(O)=C2
|
Nc1cc2cc(O)sc2s1
| false
|
CC1CC2CC(C)CC2C1
|
c1cc2ccsc2s1
| 171.246
| 45.7792
| 2.2506
| 4
| 2
| 15
| 46.25
|
CC1=C(ON=C1)S(C)(=O)=O
|
Cc1cnoc1S(C)(=O)=O
| false
|
CC1CCCC1C(C)(C)C
|
c1cnoc1
| 161.182
| 34.3498
| 0.38652
| 4
| 0
| 17
| 60.17
|
CC=CC1=CC(=NS1)C#N
|
CC=Cc1cc(C#N)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 150.206
| 41.537
| 2.04788
| 3
| 0
| 16
| 36.68
|
CC1=NN=C(S1)C1CCO1
|
Cc1nnc(C2CCO2)s1
| false
|
CC1CCC(C2CCC2)C1
|
c1nnc(C2CCO2)s1
| 156.21
| 37.956
| 1.30792
| 4
| 0
| 18
| 35.01
|
CC1CS(=O)(=O)C1OC=C
|
C=COC1C(C)CS1(=O)=O
| false
|
CCCC1C(C)CC1(C)C
|
O=S1(=O)CCC1
| 162.21
| 38.0208
| 0.5371
| 3
| 0
| 20
| 43.37
|
CNC1=CC2=C(OC=N2)S1
|
CNc1cc2ncoc2s1
| false
|
CCC1CC2CCCC2C1
|
c1nc2ccsc2o1
| 154.194
| 41.4327
| 1.931
| 4
| 1
| 16
| 38.06
|
CCCCCS(=O)(=O)CO
|
CCCCCS(=O)(=O)CO
| true
|
CCCCCC(C)(C)CC
| 166.242
| 40.3976
| 0.5412
| 3
| 1
| 24
| 54.37
|
|
CCC(CN)C1=CSC=C1
|
CCC(CN)c1ccsc1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 155.266
| 46.4054
| 2.2004
| 2
| 1
| 23
| 26.02
|
COC=CS(=O)(=O)CC=C
|
C=CCS(=O)(=O)C=COC
| false
|
CCCCC(C)(C)CCC
| 162.21
| 40.1328
| 0.7048
| 3
| 0
| 20
| 43.37
|
|
CN=C1C=C(SN1C)C=O
|
CN=c1cc(C=O)sn1C
| false
|
CCC1CC(C)C(CC)C1
|
N=c1ccs[nH]1
| 156.21
| 40.1645
| 0.4296
| 4
| 0
| 18
| 34.36
|
ON=C1CCNS(=O)(=O)C1
|
O=S1(=O)CC(=NO)CCN1
| false
|
CCC1CCCC(C)(C)C1
|
N=C1CCNS(=O)(=O)C1
| 164.186
| 35.628
| -0.8603
| 4
| 2
| 18
| 78.76
|
CNC1(C)COCS1(=O)=O
|
CNC1(C)COCS1(=O)=O
| true
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CCOC1
| 165.214
| 37.2035
| -0.6755
| 4
| 1
| 21
| 55.4
|
CC(=CS(C)(=O)=O)C(N)=O
|
CC(=CS(C)(=O)=O)C(N)=O
| true
|
CC(C)C(C)CC(C)(C)C
| 163.198
| 37.7952
| -0.5799
| 3
| 1
| 19
| 77.23
|
|
CCC1=C(C)N(O)C(=O)S1
|
CCc1sc(=O)n(O)c1C
| false
|
CCC1CC(C)C(C)C1C
|
O=c1[nH]ccs1
| 159.21
| 39.8785
| 1.01792
| 4
| 1
| 19
| 42.23
|
ClC1=C(SN=C1C=O)C=C
|
C=Cc1snc(C=O)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 173.624
| 42.6025
| 2.252
| 3
| 0
| 14
| 29.96
|
NC(=O)C1=CC(Cl)=CC=N1
|
NC(=O)c1cc(Cl)ccn1
| false
|
CC1CCCC(C(C)C)C1
|
c1ccncc1
| 156.572
| 37.7649
| 0.8339
| 2
| 1
| 15
| 55.98
|
NS(=O)(=O)C1CC1ON=C
|
C=NOC1CC1S(N)(=O)=O
| false
|
CCCC1CC1C(C)(C)C
|
C1CC1
| 164.186
| 35.9342
| -0.952
| 4
| 1
| 18
| 81.75
|
CC12CCNS(=O)(=O)C1N2
|
CC12CCNS(=O)(=O)C1N2
| true
|
CC1(C)CCCC2(C)CC12
|
O=S1(=O)NCCC2NC21
| 162.214
| 36.8682
| -1.0025
| 3
| 2
| 20
| 68.11
|
CC1OC2=CSC(CN)=C12
|
CC1Oc2csc(CN)c21
| false
|
CCC1CCC2CC(C)C12
|
c1scc2c1CO2
| 155.222
| 41.2534
| 1.6602
| 3
| 1
| 19
| 35.25
|
NC(=S)N1NCC(=C)C1=O
|
C=C1CNN(C(N)=S)C1=O
| false
|
CC(C)C1CCC(C)C1C
|
C=C1CNNC1=O
| 157.198
| 40.7741
| -0.867
| 3
| 2
| 17
| 58.36
|
NC1C(O)C2=CSC(O)=C12
|
NC1c2c(csc2O)C1O
| false
|
CC1CCC2C(C)C(C)C12
|
c1scc2c1CC2
| 157.194
| 37.872
| 0.5005
| 4
| 3
| 17
| 66.48
|
CC(=NO)C1=CSN=C1C
|
CC(=NO)c1csnc1C
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 156.21
| 40.8485
| 1.64972
| 4
| 1
| 18
| 45.48
|
CC1=NSC(C=CC#C)=C1
|
C#CC=Cc1cc(C)ns1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 149.218
| 44.718
| 2.09792
| 2
| 0
| 17
| 12.89
|
N#CC1=CN2SC=NC2=N1
|
N#Cc1cn2scnc2n1
| false
|
CCC1CC2CCCC2C1
|
c1cn2scnc2n1
| 150.166
| 35.579
| 0.66248
| 5
| 0
| 12
| 53.98
|
NN=C1OC(N)=CC(Cl)=C1
|
NN=c1cc(Cl)cc(N)o1
| false
|
CCC1CC(C)CC(C)C1
|
N=c1cccco1
| 159.576
| 37.8808
| 0.2896
| 4
| 2
| 16
| 77.54
|
CC1(C)CNC2=C1C=CS2
|
CC1(C)CNc2sccc21
| false
|
CC1(C)CCC2CCCC21
|
c1cc2c(s1)NCC2
| 153.25
| 45.8347
| 2.4512
| 2
| 1
| 21
| 12.03
|
O=C1OC2=C(CC3CC23)S1
|
O=c1oc2c(s1)CC1CC21
| false
|
CC1CC2CC3CC3C2C1
|
O=c1oc2c(s1)CC1CC21
| 154.19
| 37.407
| 1.3609
| 3
| 0
| 16
| 30.21
|
NCC(N)C1=C(O)SC=N1
|
NCC(N)c1ncsc1O
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 159.214
| 39.7616
| -0.1928
| 5
| 3
| 19
| 85.16
|
NC1=C(Cl)C(N)=C(N1)C#N
|
N#Cc1[nH]c(N)c(Cl)c1N
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 156.576
| 39.3425
| 0.70418
| 3
| 3
| 15
| 91.62
|
N=CNC1=NC=C(S1)C#C
|
C#Cc1cnc(NC=N)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 151.194
| 42.4554
| 1.14337
| 3
| 2
| 15
| 48.77
|
O=S1(=O)CN2C=CNC2=N1
|
O=S1(=O)CN2C=CNC2=N1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)CN2C=CNC2=N1
| 159.17
| 35.3365
| -0.9803
| 4
| 1
| 15
| 61.77
|
CNC(C)=C(C)S(C)(=O)=O
|
CNC(C)=C(C)S(C)(=O)=O
| true
|
CCC(C)C(C)C(C)(C)C
| 163.242
| 42.2775
| 0.5018
| 3
| 1
| 23
| 46.17
|
|
C=CS(=O)(=O)CC#CC=O
|
C=CS(=O)(=O)CC#CC=O
| true
|
CCCCCC(C)(C)CC
| 158.178
| 37.8238
| -0.253
| 3
| 0
| 16
| 51.21
|
|
NC(=N)CN1C=CSC1=O
|
N=C(N)Cn1ccsc1=O
| false
|
CC(C)CC1CCCC1C
|
O=c1[nH]ccs1
| 157.198
| 40.4931
| -0.15423
| 4
| 2
| 17
| 71.87
|
NCC1=NSC2=C1OC=C2
|
NCc1nsc2ccoc12
| false
|
CCC1CCC2CCCC12
|
c1cc2sncc2o1
| 154.194
| 39.7774
| 1.348
| 4
| 1
| 16
| 52.05
|
CCC1=NC(=CS1)N1CC1
|
CCc1nc(N2CC2)cs1
| false
|
CCC1CCC(C2CC2)C1
|
c1nc(N2CC2)cs1
| 154.238
| 43.705
| 1.5255
| 3
| 0
| 20
| 15.9
|
O=S1(=O)CC2CC2CON1
|
O=S1(=O)CC2CC2CON1
| true
|
CC1(C)CCCC2CC2C1
|
O=S1(=O)CC2CC2CON1
| 163.198
| 34.4715
| -0.5129
| 3
| 1
| 19
| 55.4
|
CCS(=O)(=O)C1(C)OC1C
|
CCS(=O)(=O)C1(C)OC1C
| true
|
CCC(C)(C)C1(C)CC1C
|
C1CO1
| 164.226
| 38.4128
| 0.556
| 3
| 0
| 22
| 46.67
|
CC(N)=C(C=O)S(C)(=O)=O
|
CC(N)=C(C=O)S(C)(=O)=O
| true
|
CCC(C(C)C)C(C)(C)C
| 163.198
| 37.7952
| -0.5799
| 4
| 1
| 19
| 77.23
|
|
CNS(=O)(=O)OCC(C)=C
|
C=C(C)COS(=O)(=O)NC
| false
|
CCC(C)(C)CCC(C)C
| 165.214
| 38.7455
| 0.0433
| 3
| 1
| 21
| 55.4
|
|
CNC(C)(C)C1=NC=CS1
|
CNC(C)(C)c1nccs1
| false
|
CCC(C)(C)C1CCCC1
|
c1cscn1
| 156.254
| 44.1997
| 1.5976
| 3
| 1
| 22
| 24.92
|
NC1C2CN(CC12)C(N)=S
|
NC(=S)N1CC2C(N)C2C1
| false
|
CC(C)C1CC2C(C)C2C1
|
C1NCC2CC12
| 157.242
| 43.3138
| -0.8811
| 2
| 2
| 21
| 55.28
|
CCNC1=CSC(=N)N1C
|
CCNc1csc(=N)n1C
| false
|
CCCC1CCC(C)C1C
|
N=c1[nH]ccs1
| 157.242
| 43.3084
| 0.99787
| 4
| 2
| 21
| 40.81
|
CS(=O)(=O)CN1N=CC=N1
|
CS(=O)(=O)Cn1nccn1
| false
|
CC(C)(C)CC1CCCC1
|
c1cn[nH]n1
| 161.186
| 34.8658
| -0.7198
| 5
| 0
| 17
| 64.85
|
CN(C=O)C1=C(C)N=NS1
|
Cc1nnsc1N(C)C=O
| false
|
CCC(C)C1CCCC1C
|
c1csnn1
| 157.198
| 39.113
| 0.43912
| 4
| 0
| 17
| 46.09
|
CN1C=CCCCNC1=S
|
CN1C=CCCCNC1=S
| true
|
CC1CCCCCCC1C
|
S=C1NC=CCCCN1
| 156.254
| 46.7377
| 1.1002
| 1
| 1
| 22
| 15.27
|
CCOC1COS(=O)(=O)C1
|
CCOC1COS(=O)(=O)C1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CCCO1
| 166.198
| 35.1528
| -0.2485
| 4
| 0
| 20
| 52.6
|
C=CC1NC1S(=O)(=O)C#C
|
C#CS(=O)(=O)C1NC1C=C
| false
|
CCC1CC1C(C)(C)CC
|
C1CN1
| 157.194
| 38.6615
| -0.5242
| 3
| 1
| 17
| 56.08
|
CC(C=C)C1CNC(=S)N1
|
C=CC(C)C1CNC(=S)N1
| false
|
CCC(C)C1CCC(C)C1
|
S=C1NCCN1
| 156.254
| 46.8854
| 0.6548
| 1
| 2
| 22
| 24.06
|
CC(C)OCC1=NC=NS1
|
CC(C)OCc1ncns1
| false
|
CC(C)CCC1CCCC1
|
c1ncsn1
| 158.226
| 39.834
| 1.4631
| 4
| 0
| 20
| 35.01
|
CC1=CSC(=N1)C(O)CN
|
Cc1csc(C(O)CN)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 158.226
| 40.8652
| 0.44362
| 4
| 2
| 20
| 59.14
|
O=S(=O)(C#CC#C)C1CC1
|
C#CC#CS(=O)(=O)C1CC1
| false
|
CCCCC(C)(C)C1CC1
|
C1CC1
| 154.19
| 38.5508
| 0.1577
| 2
| 0
| 16
| 34.14
|
O=CC1CCC2=C1SC=N2
|
O=CC1CCc2ncsc21
| false
|
CCC1CCC2CCCC12
|
c1nc2c(s1)CCC2
| 153.206
| 39.24
| 1.3718
| 3
| 0
| 17
| 29.96
|
N=C1N=CSN1OC1CC1
|
N=c1ncsn1OC1CC1
| false
|
CC1CCCC1CC1CC1
|
N=c1ncsn1OC1CC1
| 157.198
| 35.5607
| 0.01507
| 5
| 1
| 17
| 50.9
|
CC1=CS(=O)(=O)NC=CN1
|
CC1=CS(=O)(=O)NC=CN1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)C=CNC=CN1
| 160.198
| 38.0882
| -0.1585
| 3
| 2
| 18
| 58.2
|
CC(C)C1=CSC(=O)N1O
|
CC(C)c1csc(=O)n1O
| false
|
CC(C)C1CCC(C)C1C
|
O=c1[nH]ccs1
| 159.21
| 39.8525
| 1.2705
| 4
| 1
| 19
| 42.23
|
S=C1NNCC2CCCN12
|
S=C1NNCC2CCCN12
| true
|
CC1CCCC2CCCC12
|
S=C1NNCC2CCCN12
| 157.242
| 43.4644
| -0.1565
| 2
| 2
| 21
| 27.3
|
CNS(=O)(=O)C1NC1CO
|
CNS(=O)(=O)C1NC1CO
| true
|
CCC1CC1C(C)(C)CC
|
C1CN1
| 166.202
| 35.777
| -2.1742
| 4
| 3
| 20
| 88.34
|
CON1C=C(Cl)C(C)=C1C
|
COn1cc(Cl)c(C)c1C
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 159.616
| 41.42
| 1.81674
| 2
| 0
| 20
| 14.16
|
CN1C(=S)NCC1=C(C)C
|
CC(C)=C1CNC(=S)N1C
| false
|
CC(C)C1CCC(C)C1C
|
C=C1CNC(=S)N1
| 156.254
| 46.7377
| 1.1002
| 1
| 1
| 22
| 15.27
|
CC1CC1S(=O)(=O)CC#N
|
CC1CC1S(=O)(=O)CC#N
| true
|
CCCC(C)(C)C1CC1C
|
C1CC1
| 159.21
| 36.9688
| 0.33318
| 3
| 0
| 19
| 57.93
|
S=C1NNC2=C(N1)C=CO2
|
S=C1NNc2occc2N1
| false
|
CC1CCC2CCCC2C1
|
S=C1NNc2occc2N1
| 155.182
| 41.6871
| 0.9065
| 3
| 3
| 15
| 49.23
|
COC1=C(CC#N)C=CS1
|
COc1sccc1CC#N
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 153.206
| 40.188
| 1.82278
| 3
| 0
| 17
| 33.02
|
N=CN1SC(=O)C=C1C#C
|
C#Cc1cc(=O)sn1C=N
| false
|
CCC1CC(C)CC1CC
|
O=c1cc[nH]s1
| 152.178
| 40.6957
| 0.34627
| 4
| 1
| 14
| 45.85
|
CC1=NC(C)=C(Cl)C(N)=N1
|
Cc1nc(C)c(Cl)c(N)n1
| false
|
CC1CC(C)C(C)C(C)C1
|
c1cncnc1
| 157.604
| 40.9284
| 1.32904
| 3
| 1
| 18
| 51.8
|
CC(O)S(=O)(=O)NC(C)=C
|
C=C(C)NS(=O)(=O)C(C)O
| false
|
CC(C)CC(C)(C)C(C)C
| 165.214
| 38.5503
| -0.2223
| 3
| 2
| 21
| 66.4
|
|
NCC1(CCC1)NC(N)=S
|
NCC1(NC(N)=S)CCC1
| false
|
CCC1(CC(C)C)CCC1
|
C1CCC1
| 159.258
| 45.5575
| -0.299
| 2
| 3
| 23
| 64.07
|
CC(C=O)S(=O)(=O)N(C)C
|
CC(C=O)S(=O)(=O)N(C)C
| true
|
CCC(C)C(C)(C)C(C)C
| 165.214
| 38.1328
| -0.5348
| 3
| 0
| 21
| 54.45
|
|
NC1=CS(=O)(=O)C=CNC1
|
NC1=CS(=O)(=O)C=CNC1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)C=CCNC=C1
| 160.198
| 38.3329
| -0.7243
| 4
| 2
| 18
| 72.19
|
CS(=O)(=O)OCCN=CN
|
CS(=O)(=O)OCCN=CN
| true
|
CCCCCCC(C)(C)C
| 166.202
| 38.3422
| -1.0504
| 4
| 1
| 20
| 81.75
|
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