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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CN1C(=N)CCS1(=O)=O
|
C=CN1C(=N)CCS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
N=C1CCS(=O)(=O)N1
| 160.198
| 38.1665
| 0.14267
| 3
| 1
| 18
| 61.23
|
CC(C)OS(=O)(=O)C1CN1
|
CC(C)OS(=O)(=O)C1CN1
| true
|
CC(C)CC(C)(C)C1CC1
|
C1CN1
| 165.214
| 36.9315
| -0.3295
| 4
| 1
| 21
| 65.31
|
CCCN(C)S(=O)(=O)OC
|
CCCN(C)S(=O)(=O)OC
| true
|
CCCC(C)C(C)(C)CC
| 167.23
| 38.8498
| 0.2194
| 3
| 0
| 23
| 46.61
|
|
N=C1NOC2=C(N1)SC=C2
|
N=C1NOc2ccsc2N1
| false
|
CC1CCC2CCCC2C1
|
N=C1NOc2ccsc2N1
| 155.182
| 39.4321
| 0.99177
| 3
| 3
| 15
| 57.14
|
OCCCN1SC=CC1=O
|
O=c1ccsn1CCCO
| false
|
CCCCC1CCCC1C
|
O=c1ccs[nH]1
| 159.21
| 40.2818
| 0.2922
| 4
| 1
| 19
| 42.23
|
C#CCCCC1=CC=NS1
|
C#CCCCc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 151.234
| 43.885
| 2.099
| 2
| 0
| 19
| 12.89
|
CCN1CC(=C)N(C)C1=S
|
C=C1CN(CC)C(=S)N1C
| false
|
CCC1CC(C)C(C)C1C
|
C=C1CNC(=S)N1
| 156.254
| 46.748
| 1.0523
| 1
| 0
| 22
| 6.48
|
CC1=CC=NC2=C1SN=N2
|
Cc1ccnc2nnsc12
| false
|
CC1CCCC2CCCC12
|
c1cnc2nnsc2c1
| 151.194
| 39.947
| 1.39472
| 4
| 0
| 15
| 38.67
|
COC1C2CC(N2)S1(=O)=O
|
COC1C2CC(N2)S1(=O)=O
| true
|
CCC1C2CC(C2)C1(C)C
|
O=S1(=O)CC2CC1N2
| 163.198
| 35.0455
| -0.9247
| 4
| 1
| 19
| 55.4
|
NCC1=CC(=O)SN1C=C
|
C=Cn1sc(=O)cc1CN
| false
|
CCC1CC(C)CC1CC
|
O=c1cc[nH]s1
| 156.21
| 42.8574
| 0.469
| 4
| 1
| 18
| 48.02
|
CNC1=CC(Cl)=C(N)N1C
|
CNc1cc(Cl)c(N)n1C
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 159.62
| 44.3821
| 1.3024
| 3
| 2
| 20
| 42.98
|
OC1C2CC3=C(N=CS3)C12
|
OC1C2Cc3scnc3C12
| false
|
CC1C2CC3CCCC3C12
|
c1nc2c(s1)CC1CC21
| 153.206
| 38.0558
| 0.7735
| 3
| 1
| 17
| 33.12
|
CC(O)C1=CC(CO)=CS1
|
CC(O)c1cc(CO)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 158.222
| 40.8756
| 1.2937
| 3
| 2
| 20
| 40.46
|
CNCC1=C(Cl)C=C(O)O1
|
CNCc1oc(O)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1ccoc1
| 161.588
| 38.1465
| 1.358
| 3
| 2
| 18
| 45.4
|
O=C1SNC=C1CC1CC1
|
O=c1s[nH]cc1CC1CC1
| false
|
CC1CCCC1CC1CC1
|
O=c1s[nH]cc1CC1CC1
| 155.222
| 41.3677
| 1.3889
| 2
| 1
| 19
| 32.86
|
OCCCC1=CC(=O)SN1
|
O=c1cc(CCCO)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 159.21
| 40.3465
| 0.3613
| 3
| 2
| 19
| 53.09
|
CC#CCC1=CC(=O)NS1
|
CC#CCc1cc(=O)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
O=c1ccs[nH]1
| 153.206
| 42.0937
| 1.0022
| 2
| 1
| 17
| 32.86
|
CC1=CSC2=C1ONC=C2
|
Cc1csc2c1ONC=C2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2sccc2ON1
| 153.206
| 41.8537
| 1.92422
| 3
| 1
| 17
| 21.26
|
CNN=C(NC)S(C)(=O)=O
|
CNN=C(NC)S(C)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 165.218
| 40.3982
| -1.2592
| 4
| 2
| 21
| 70.56
|
|
CC1=C2SC(=N)NC2=NO1
|
Cc1onc2[nH]c(=N)sc12
| false
|
CC1CC2CCC(C)C2C1
|
N=c1[nH]c2nocc2s1
| 155.182
| 36.8284
| 1.00529
| 4
| 2
| 15
| 65.67
|
CCNC(=S)N(O)CC#C
|
C#CCN(O)C(=S)NCC
| false
|
CCCC(C)C(C)CCC
| 158.226
| 43.6002
| 0.2052
| 2
| 2
| 20
| 35.5
|
|
O1C=CC2=C(SC=N2)N=C1
|
C1=Cc2ncsc2N=CO1
| false
|
C1CCC2CCCC2CC1
|
C1=Cc2ncsc2N=CO1
| 152.178
| 40.385
| 1.8038
| 4
| 0
| 14
| 34.48
|
NC1=NC=C(NCC=O)S1
|
Nc1ncc(NCC=O)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 157.198
| 41.0801
| 0.3361
| 5
| 2
| 17
| 68.01
|
O=C1SN(C=CC#C)C=C1
|
C#CC=Cn1ccc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 151.19
| 42.742
| 1.0137
| 3
| 0
| 15
| 22
|
NN1CCC=CCNC1=S
|
NN1CCC=CCNC1=S
| true
|
CC1CCCCCCC1C
|
S=C1NCC=CCCN1
| 157.242
| 45.2511
| -0.0035
| 2
| 2
| 21
| 41.29
|
OC1=C(SN=N1)C1CCN1
|
Oc1nnsc1C1CCN1
| false
|
CC1CCCC1C1CCC1
|
c1nnsc1C1CCN1
| 157.198
| 36.9345
| 0.2781
| 5
| 2
| 17
| 58.04
|
NC(=S)NC=NC1CCC1
|
NC(=S)NC=NC1CCC1
| true
|
CC(C)CCCC1CCC1
|
C1CCC1
| 157.242
| 46.0521
| 0.4004
| 2
| 2
| 21
| 50.41
|
CC1(CCCC1)S(N)(=O)=O
|
CC1(S(N)(=O)=O)CCCC1
| false
|
CC(C)(C)C1(C)CCCC1
|
C1CCCC1
| 163.242
| 39.9802
| 0.6076
| 2
| 1
| 23
| 60.16
|
CC1=NSC(=N1)C1CCO1
|
Cc1nsc(C2CCO2)n1
| false
|
CC1CCC(C2CCC2)C1
|
c1nsc(C2CCO2)n1
| 156.21
| 37.956
| 1.30792
| 4
| 0
| 18
| 35.01
|
C=CC=COC1=CSC=N1
|
C=CC=COc1cscn1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 153.206
| 42.079
| 2.2216
| 3
| 0
| 17
| 22.12
|
C#CC1=CSC2=C1C=CO2
|
C#Cc1csc2occc12
| false
|
CCC1CCC2CCCC12
|
c1cc2ccsc2o1
| 148.186
| 42.026
| 2.4756
| 2
| 0
| 14
| 13.14
|
NC(CO)CC1=NSN=C1
|
NC(CO)Cc1cnsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsn1
| 159.214
| 38.6742
| -0.5998
| 5
| 2
| 19
| 72.03
|
O=S1(=O)CC2NN=CCC12
|
O=S1(=O)CC2NN=CCC21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)CC2NN=CCC21
| 160.198
| 37.6075
| -0.8689
| 4
| 1
| 18
| 58.53
|
CCC(N)C1=C(O)SC=C1
|
CCC(N)c1ccsc1O
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 157.238
| 43.2032
| 1.8635
| 3
| 2
| 21
| 46.25
|
CCC1=NC(C)=NS1(=O)=O
|
CCC1=NC(C)=NS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)C=NC=N1
| 160.198
| 39.7548
| 0.5567
| 3
| 0
| 18
| 58.86
|
ClC1=CC=NC2=C1C(=O)O2
|
O=C1Oc2nccc(Cl)c21
| false
|
CC1CCCC2CC(C)C12
|
O=C1Oc2ncccc21
| 155.54
| 34.2055
| 1.2676
| 3
| 0
| 12
| 39.19
|
NC1=C(Cl)C(Cl)=CN1N=C
|
C=Nn1cc(Cl)c(Cl)c1N
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 178.022
| 43.8114
| 1.8408
| 3
| 1
| 15
| 43.31
|
CN(C)N1CC(=O)NC1=S
|
CN(C)N1CC(=O)NC1=S
| true
|
CC1CC(C)C(C(C)C)C1
|
O=C1CNC(=S)N1
| 159.214
| 41.1337
| -0.8203
| 3
| 1
| 19
| 35.58
|
OC1=CSC2=C1N=CC2=O
|
O=C1C=Nc2c(O)csc21
| false
|
CC1CCC2C(C)CCC12
|
O=C1C=Nc2ccsc21
| 153.162
| 38.4663
| 1.3523
| 4
| 1
| 13
| 49.66
|
CN1SC2=C(CCN2)C1=O
|
Cn1sc2c(c1=O)CCN2
| false
|
CC1CC2CCCC2C1C
|
O=c1[nH]sc2c1CCN2
| 156.21
| 41.7537
| 0.4148
| 4
| 1
| 18
| 34.03
|
NC1=NSC=C1C(=C)C#C
|
C#CC(=C)c1csnc1N
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 150.206
| 44.3934
| 1.3717
| 3
| 1
| 16
| 38.91
|
CCC1=C(C=NO)C=CS1
|
CCc1sccc1C=NO
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 155.222
| 43.0775
| 2.1186
| 3
| 1
| 19
| 32.59
|
C=C1NS(=O)(=O)NCCO1
|
C=C1NS(=O)(=O)NCCO1
| true
|
CC1CCCCC(C)(C)C1
|
C=C1NS(=O)(=O)NCCO1
| 164.186
| 35.1502
| -1.0882
| 3
| 2
| 18
| 67.43
|
O=C1CS(=O)(=O)C2CC1C2
|
O=C1CS(=O)(=O)C2CC1C2
| true
|
CC1CC(C)(C)C2CC1C2
|
O=C1CS(=O)(=O)C2CC1C2
| 160.194
| 35.3058
| -0.2375
| 3
| 0
| 18
| 51.21
|
CC(NC1=NSC=C1)C=O
|
CC(C=O)Nc1ccsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 156.21
| 41.2627
| 1.1424
| 4
| 1
| 18
| 41.99
|
NC(N)=C1CC=CS1(=O)=O
|
NC(N)=C1CC=CS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
C=C1CC=CS1(=O)=O
| 160.198
| 38.0776
| -0.5949
| 4
| 2
| 18
| 86.18
|
CC1=CSC2=C1NCC=C2
|
Cc1csc2c1NCC=C2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2sccc2NC1
| 151.234
| 46.5797
| 2.49522
| 2
| 1
| 19
| 12.03
|
CCC1=C(Cl)C(Cl)=C(O)N1
|
CCc1[nH]c(O)c(Cl)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 180.034
| 41.8555
| 2.5895
| 1
| 2
| 17
| 36.02
|
CC(C)N1CC(=O)NC1=S
|
CC(C)N1CC(=O)NC1=S
| true
|
CC1CC(C)C(C(C)C)C1
|
O=C1CNC(=S)N1
| 158.226
| 42.5827
| 0.1115
| 2
| 1
| 20
| 32.34
|
CC12CN1C(=S)NN1CC21
|
CC12CN1C(=S)NN1CC12
| false
|
CC1CC2CC2C2(C)CC12
|
S=C1NN2CC2C2CN12
| 155.226
| 41.3387
| -0.452
| 2
| 1
| 19
| 18.05
|
OC1C2NC1C1=C2SN=C1
|
OC1C2NC1c1sncc12
| false
|
CC1C2CC1C1CCCC21
|
c1nsc2c1C1CC2N1
| 154.194
| 36.7385
| 0.203
| 4
| 2
| 16
| 45.15
|
CC1(CO1)C1=NC=C(N)S1
|
CC1(c2ncc(N)s2)CO1
| false
|
CC1CCC(C2(C)CC2)C1
|
c1csc(C2CO2)n1
| 156.21
| 39.8304
| 0.9707
| 4
| 1
| 18
| 51.44
|
COC1=C(CN)SC(N)=N1
|
COc1nc(N)sc1CN
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 159.214
| 40.9698
| 0.1926
| 5
| 2
| 19
| 74.16
|
CCC1=C(N)C=NC=C1Cl
|
CCc1c(N)cncc1Cl
| false
|
CCC1C(C)CCCC1C
|
c1ccncc1
| 156.616
| 43.0374
| 1.8796
| 2
| 1
| 19
| 38.91
|
CC1=C(C#C)C(=O)SN1N
|
C#Cc1c(C)n(N)sc1=O
| false
|
CCC1C(C)CC(C)C1C
|
O=c1cc[nH]s1
| 154.194
| 41.4014
| -0.08668
| 4
| 1
| 16
| 48.02
|
CCNS(=O)(=O)C(C)C=C
|
C=CC(C)S(=O)(=O)NCC
| false
|
CCCC(C)(C)C(C)CC
| 163.242
| 42.2555
| 0.5002
| 2
| 1
| 23
| 46.17
|
|
CCC1=NC(=CS1)N(C)C
|
CCc1nc(N(C)C)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 156.254
| 45.819
| 1.7715
| 3
| 0
| 22
| 16.13
|
CC(O)CC1=C(O)C=NS1
|
CC(O)Cc1sncc1O
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 159.21
| 39.1636
| 0.772
| 4
| 2
| 19
| 53.35
|
NNC(=S)NC1=CCOC1
|
NNC(=S)NC1=CCOC1
| true
|
CCC(C)CC1CCCC1
|
C1=CCOC1
| 159.214
| 41.9588
| -0.7617
| 3
| 3
| 19
| 59.31
|
NC(C=C)C1=C(N)C=CS1
|
C=CC(N)c1sccc1N
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 154.238
| 45.8568
| 1.5161
| 3
| 2
| 20
| 52.04
|
CCCN1C=C(C)SC1=N
|
CCCn1cc(C)sc1=N
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH]ccs1
| 156.254
| 43.1917
| 1.74749
| 3
| 1
| 22
| 28.78
|
O=S1(=O)NCC2=C1C=NN2
|
O=S1(=O)NCc2[nH]ncc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)NCc2[nH]ncc21
| 159.17
| 32.6132
| -0.7984
| 3
| 2
| 15
| 74.85
|
NCCN(CCO)C(N)=S
|
NCCN(CCO)C(N)=S
| true
|
CCCC(CCC)C(C)C
| 163.246
| 44.4986
| -1.517
| 3
| 3
| 23
| 75.51
|
|
CC1NC(=S)NN(C)C1=O
|
CC1NC(=S)NN(C)C1=O
| true
|
CC1CC(C)C(C)C(C)C1
|
O=C1CNC(=S)NN1
| 159.214
| 41.1014
| -0.774
| 2
| 2
| 19
| 44.37
|
NCC1=CSC2=C1C=NS2
|
NCc1csc2sncc12
| false
|
CCC1CCC2CCCC12
|
c1cc2cnsc2s1
| 170.262
| 45.3884
| 1.8165
| 4
| 1
| 16
| 38.91
|
C=CCC1=NSN=C1C#N
|
C=CCc1nsnc1C#N
| false
|
CCCC1CCCC1CC
|
c1cnsn1
| 151.194
| 38.525
| 1.13828
| 4
| 0
| 15
| 49.57
|
CNC=C(C=C)S(N)(=O)=O
|
C=CC(=CNC)S(N)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 162.214
| 40.4469
| -0.4783
| 3
| 2
| 20
| 72.19
|
|
OC1=CC(=O)C(Cl)=CC=N1
|
O=c1cc(O)nccc1Cl
| false
|
CC1CCCC(C)C(C)C1
|
O=c1cccncc1
| 157.556
| 37.1818
| 0.8008
| 3
| 1
| 14
| 50.19
|
CC1CC2=CN=CC(Cl)=C12
|
CC1Cc2cncc(Cl)c21
| false
|
CC1CCCC2CC(C)C12
|
c1cc2c(cn1)CC2
| 153.612
| 41.366
| 2.3946
| 1
| 0
| 18
| 12.89
|
NCC1=C(Cl)C=NC(=N)O1
|
N=c1ncc(Cl)c(CN)o1
| false
|
CCC1CC(C)CCC1C
|
N=c1nccco1
| 159.576
| 35.2591
| 0.26617
| 4
| 2
| 16
| 75.9
|
CCC1=NC=C2N=CSN12
|
CCc1ncc2ncsn12
| false
|
CCC1CCC2CCCC12
|
c1nc2cncn2s1
| 153.21
| 40.242
| 1.3532
| 4
| 0
| 17
| 30.19
|
CNC1=NC(CC=C)=NS1
|
C=CCc1nsc(NC)n1
| false
|
CCCC1CCC(CC)C1
|
c1ncsn1
| 155.226
| 43.3567
| 1.3083
| 4
| 1
| 19
| 37.81
|
CCCC(=O)C1=CSN=N1
|
CCCC(=O)c1csnn1
| false
|
CCCC(C)C1CCCC1
|
c1csnn1
| 156.21
| 39.1475
| 1.5209
| 4
| 0
| 18
| 42.85
|
CNS(=O)(=O)C1=CCNC1
|
CNS(=O)(=O)C1=CCNC1
| true
|
CCC(C)(C)C1CCCC1
|
C1=CCNC1
| 162.214
| 38.9322
| -0.9773
| 3
| 2
| 20
| 58.2
|
CNC1=CC(Cl)=CC=C1O
|
CNc1cc(Cl)ccc1O
| false
|
CCC1CC(C)CCC1C
|
c1ccccc1
| 157.6
| 42.6635
| 2.0873
| 2
| 2
| 18
| 32.26
|
CN(C)C1CC1S(C)(=O)=O
|
CN(C)C1CC1S(C)(=O)=O
| true
|
CC(C)C1CC1C(C)(C)C
|
C1CC1
| 163.242
| 40.7238
| -0.2665
| 3
| 0
| 23
| 37.38
|
CCNN=C1SC=CN1O
|
CCNN=c1sccn1O
| false
|
CCCCC1CCCC1C
|
N=c1[nH]ccs1
| 159.214
| 38.7332
| 0.2121
| 5
| 2
| 19
| 49.55
|
ON1CC(=C)CCS1(=O)=O
|
C=C1CCS(=O)(=O)N(O)C1
| false
|
CC1CCC(C)(C)C(C)C1
|
C=C1CCS(=O)(=O)NC1
| 163.198
| 36.0363
| -0.0327
| 3
| 1
| 19
| 57.61
|
NC(=O)N1C(=C)CNC1=S
|
C=C1CNC(=S)N1C(N)=O
| false
|
CC(C)C1C(C)CCC1C
|
C=C1CNC(=S)N1
| 157.198
| 41.1631
| -0.2311
| 2
| 2
| 17
| 58.36
|
CCC1(C)OC1S(N)(=O)=O
|
CCC1(C)OC1S(N)(=O)=O
| true
|
CCC1(C)CC1C(C)(C)C
|
C1CO1
| 165.214
| 36.6762
| -0.2001
| 3
| 1
| 21
| 72.69
|
CC1=C(Cl)C(C)=C(O1)C=C
|
C=Cc1oc(C)c(Cl)c1C
| false
|
CCC1CC(C)C(C)C1C
|
c1ccoc1
| 156.612
| 43.283
| 3.19284
| 1
| 0
| 19
| 13.14
|
NC1=CSC(OC=C)=C1Cl
|
C=COc1scc(N)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 175.64
| 44.5664
| 2.506
| 3
| 1
| 16
| 35.25
|
C=CCON1SC(=O)C=C1
|
C=CCOn1ccc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 157.194
| 40.223
| 0.5244
| 4
| 0
| 17
| 31.23
|
CNC1=NSC2=C1C=CO2
|
CNc1nsc2occc12
| false
|
CCC1CCC2CCCC12
|
c1cc2cnsc2o1
| 154.194
| 41.4327
| 1.931
| 4
| 1
| 16
| 38.06
|
CN1C(CS1(=O)=O)C(C)=O
|
CC(=O)C1CS(=O)(=O)N1C
| false
|
CC(C)C1CC(C)(C)C1C
|
O=S1(=O)CCN1
| 163.198
| 36.0188
| -0.7808
| 3
| 0
| 19
| 54.45
|
ON=CNC1CCS1(=O)=O
|
O=S1(=O)CCC1NC=NO
| false
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCC1
| 164.186
| 35.606
| -0.8619
| 4
| 2
| 18
| 78.76
|
CC(N)C1=CSC(CN)=N1
|
CC(N)c1csc(CN)n1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 157.242
| 42.6078
| 0.6215
| 4
| 2
| 21
| 64.93
|
O=CCCCC1=CC=NS1
|
O=CCCCc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 155.222
| 41.116
| 1.6647
| 3
| 0
| 19
| 29.96
|
NCCC1=CC(SN1)=NO
|
NCCc1cc(=NO)s[nH]1
| false
|
CCCC1CCC(CC)C1
|
N=c1cc[nH]s1
| 159.214
| 38.7776
| -0.1327
| 4
| 3
| 19
| 74.4
|
C=NN=CS(=O)(=O)C1CC1
|
C=NN=CS(=O)(=O)C1CC1
| true
|
CCCCC(C)(C)C1CC1
|
C1CC1
| 160.198
| 39.9828
| 0.2075
| 4
| 0
| 18
| 58.86
|
COC1=NSC2=C1CNC2
|
COc1nsc2c1CNC2
| false
|
CCC1CCC2CCCC12
|
c1nsc2c1CNC2
| 156.21
| 39.2097
| 0.7549
| 4
| 1
| 18
| 34.15
|
C=CC(C#N)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(C#N)C=C
| false
|
CCC(CC)C(C)(C)CC
| 155.178
| 37.3508
| 0.07008
| 3
| 0
| 15
| 57.93
|
|
C=C1C=NN2SC(=O)C=C12
|
C=c1cnn2sc(=O)cc12
| false
|
CC1CC2CCC(C)C2C1
|
C=c1cnn2sc(=O)cc12
| 152.178
| 40.079
| -0.1148
| 4
| 0
| 14
| 34.37
|
CCC#CC1=CN=C(N)S1
|
CCC#Cc1cnc(N)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 152.222
| 43.6954
| 1.4868
| 3
| 1
| 18
| 38.91
|
CCN1CC=NOS1(=O)=O
|
CCN1CC=NOS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)NCC=NO1
| 164.186
| 35.7438
| -0.4309
| 4
| 0
| 18
| 58.97
|
CNC(C)C1=CC(Cl)=CN1
|
CNC(C)c1cc(Cl)c[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
c1cc[nH]c1
| 158.632
| 43.2774
| 1.9485
| 1
| 2
| 21
| 27.82
|
C=CC1=C(OC=O)C=NS1
|
C=Cc1sncc1OC=O
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 155.178
| 38.897
| 1.3213
| 4
| 0
| 15
| 39.19
|
NCCC#CS(=O)(=O)NO
|
NCCC#CS(=O)(=O)NO
| true
|
CCCCCC(C)(C)CC
| 164.186
| 35.2894
| -1.3953
| 4
| 3
| 18
| 92.42
|
|
CNCS(=O)(=O)C(C)(C)O
|
CNCS(=O)(=O)C(C)(C)O
| true
|
CCCC(C)(C)C(C)(C)C
| 167.23
| 39.1443
| -0.6935
| 4
| 2
| 23
| 66.4
|
|
CNS(=O)(=O)CC=CC=C
|
C=CC=CCS(=O)(=O)NC
| false
|
CCCCCC(C)(C)CC
| 161.226
| 42.1835
| 0.2778
| 2
| 1
| 21
| 46.17
|
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