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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)CCCC=CCO1
|
O=S1(=O)CCCC=CCO1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)CCCC=CCO1
| 162.21
| 38.1128
| 0.6828
| 3
| 0
| 20
| 43.37
|
CC=NN1CC2CN2C1=S
|
CC=NN1CC2CN2C1=S
| true
|
CCCC1CC2CC2C1C
|
S=C1NCC2CN12
| 155.226
| 43.964
| 0.2768
| 2
| 0
| 19
| 18.61
|
CON1C=CC(=C)NC1=S
|
C=C1C=CN(OC)C(=S)N1
| false
|
CCC1CCC(C)CC1C
|
C=C1C=CNC(=S)N1
| 156.21
| 42.8617
| 0.7653
| 2
| 1
| 18
| 24.5
|
CC1CC=C(C)NC(=S)N1
|
CC1=CCC(C)NC(=S)N1
| false
|
CC1CCC(C)CC(C)C1
|
S=C1NC=CCCN1
| 156.254
| 46.7054
| 1.1465
| 1
| 2
| 22
| 24.06
|
ON(C=C)C(=S)N1CCC1
|
C=CN(O)C(=S)N1CCC1
| false
|
CCC(C)C(C)C1CCC1
|
C1CNC1
| 158.226
| 42.6105
| 0.8117
| 2
| 1
| 20
| 26.71
|
CN1C(=N)CC(N)S1(=O)=O
|
CN1C(=N)CC(N)S1(=O)=O
| true
|
CC1CC(C)C(C)(C)C1C
|
N=C1CCS(=O)(=O)N1
| 163.202
| 37.0019
| -1.08623
| 4
| 2
| 19
| 87.25
|
NC(CC1=NC=CS1)C#C
|
C#CC(N)Cc1nccs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 152.222
| 42.6264
| 0.6461
| 3
| 1
| 18
| 38.91
|
NC1CNC2=C1NC(=O)S2
|
NC1CNc2sc(=O)[nH]c21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2c(s1)NCC2
| 157.198
| 40.3578
| -0.1383
| 4
| 3
| 17
| 70.91
|
CC#CCN(N)S(N)(=O)=O
|
CC#CCN(N)S(N)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 163.202
| 37.4506
| -1.6111
| 3
| 2
| 19
| 89.42
|
|
NC(=S)N(C1CC1)N1CC1
|
NC(=S)N(C1CC1)N1CC1
| true
|
CC(C)C(C1CC1)C1CC1
|
C1CC1NN1CC1
| 157.242
| 43.2194
| -0.075
| 2
| 1
| 21
| 32.27
|
NC1CC1N1CCNC1=S
|
NC1CC1N1CCNC1=S
| true
|
CC1CCCC1C1CC1C
|
S=C1NCCN1C1CC1
| 157.242
| 43.6871
| -0.7239
| 2
| 2
| 21
| 41.29
|
CC(=CCO)C1=NC=CS1
|
CC(=CCO)c1nccs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 155.222
| 42.8508
| 1.5387
| 3
| 1
| 19
| 33.12
|
CC1(CC1)N=CNC(N)=S
|
CC1(N=CNC(N)=S)CC1
| false
|
CC(C)CCCC1(C)CC1
|
C1CC1
| 157.242
| 46.0521
| 0.4004
| 2
| 2
| 21
| 50.41
|
CN(NC=N)C1=CSC=C1
|
CN(NC=N)c1ccsc1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 155.226
| 44.6414
| 1.29597
| 3
| 2
| 19
| 39.12
|
C=CS(=O)(=O)C=CN1CC1
|
C=CS(=O)(=O)C=CN1CC1
| true
|
CCC(C)(C)CCC1CC1
|
C1CN1
| 159.21
| 39.8298
| 0.3315
| 3
| 0
| 19
| 37.15
|
NC(=S)N1CCC(C1)C=O
|
NC(=S)N1CCC(C=O)C1
| false
|
CCC1CCC(C(C)C)C1
|
C1CCNC1
| 158.226
| 42.5294
| -0.2492
| 2
| 1
| 20
| 46.33
|
NC(CC1=NC=CS1)C=C
|
C=CC(N)Cc1nccs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 154.238
| 43.9904
| 1.1989
| 3
| 1
| 20
| 38.91
|
CC1=CC(=O)C(Cl)=CC=N1
|
Cc1cc(=O)c(Cl)ccn1
| false
|
CC1CCCC(C)C(C)C1
|
O=c1cccncc1
| 155.584
| 40.254
| 1.40362
| 2
| 0
| 16
| 29.96
|
S=C1NCC2=NCCCN12
|
S=C1NCC2=NCCCN12
| true
|
CC1CCC2CCCCC12
|
S=C1NCC2=NCCCN12
| 155.226
| 44.2257
| -0.0213
| 2
| 1
| 19
| 27.63
|
OS(=O)(=O)C12CC1C=NN2
|
O=S(=O)(O)C12CC1C=NN2
| false
|
CC(C)(C)C12CCCC1C2
|
C1=NNC2CC12
| 162.17
| 34.0143
| -0.8206
| 4
| 2
| 16
| 78.76
|
CN1CCCC(=O)NC1=S
|
CN1CCCC(=O)NC1=S
| true
|
CC1CCCC(C)C(C)C1
|
O=C1CCCNC(=S)N1
| 158.226
| 42.6047
| 0.1131
| 2
| 1
| 20
| 32.34
|
CCC1CNC2=CSC=C12
|
CCC1CNc2cscc21
| false
|
CCC1CCC2CCCC12
|
c1scc2c1CCN2
| 153.25
| 45.8407
| 2.6672
| 2
| 1
| 21
| 12.03
|
CC(N)=CS(=O)(=O)N1CC1
|
CC(N)=CS(=O)(=O)N1CC1
| true
|
CC(C)CC(C)(C)C1CC1
|
C1CN1
| 162.214
| 38.4372
| -0.5482
| 3
| 1
| 20
| 63.17
|
COC1(CC1O)S(C)(=O)=O
|
COC1(S(C)(=O)=O)CC1O
| false
|
CCC1(C(C)(C)C)CC1C
|
C1CC1
| 166.198
| 35.2076
| -0.8617
| 4
| 1
| 20
| 63.6
|
CC1C2NC(=S)N(N=C)C12
|
C=NN1C(=S)NC2C(C)C21
| false
|
CCC1C(C)CC2C(C)C12
|
S=C1NC2CC2N1
| 155.226
| 43.8617
| 0.179
| 2
| 1
| 19
| 27.63
|
CC#CC1=NOC(O)=C1Cl
|
CC#Cc1noc(O)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cnoc1
| 157.556
| 35.7298
| 1.405
| 3
| 1
| 14
| 46.26
|
CCN(C)C1=CC(Cl)=CO1
|
CCN(C)c1cc(Cl)co1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccoc1
| 159.616
| 42.662
| 2.3891
| 2
| 0
| 20
| 16.38
|
C=CC1CC1S(=O)(=O)C=O
|
C=CC1CC1S(=O)(=O)C=O
| true
|
CCC1CC1C(C)(C)CC
|
C1CC1
| 160.194
| 37.7623
| 0.1659
| 3
| 0
| 18
| 51.21
|
OCCC1NC(=S)NC1=N
|
N=C1NC(=S)NC1CCO
| false
|
CCCC1CC(C)CC1C
|
N=C1CNC(=S)N1
| 159.214
| 42.0869
| -0.80763
| 3
| 4
| 19
| 68.14
|
CC1C(C#C)C2=CSC=C12
|
C#CC1c2cscc2C1C
| false
|
CCC1C(C)C2CCCC12
|
c1scc2c1CC2
| 148.23
| 44.308
| 2.582
| 1
| 0
| 18
| 0
|
OC1(CC1)C1=CNC(=O)S1
|
O=c1[nH]cc(C2(O)CC2)s1
| false
|
CC1CCC(C2(C)CC2)C1
|
O=c1[nH]cc(C2CC2)s1
| 157.194
| 38.0705
| 0.4178
| 3
| 2
| 17
| 53.09
|
CC(N)C1CNC(=S)NO1
|
CC(N)C1CNC(=S)NO1
| true
|
CC1CCC(C(C)C)CC1
|
S=C1NCCON1
| 161.23
| 42.2588
| -0.8885
| 3
| 3
| 21
| 59.31
|
NS(=O)(=O)C(=O)CC1CC1
|
NS(=O)(=O)C(=O)CC1CC1
| true
|
CC(CC1CC1)C(C)(C)C
|
C1CC1
| 163.198
| 35.4552
| -0.3984
| 3
| 1
| 19
| 77.23
|
CN(C=CC#C)C(=S)NO
|
C#CC=CN(C)C(=S)NO
| false
|
CCCCC(C)C(C)CC
| 156.21
| 43.2562
| 0.3288
| 2
| 2
| 18
| 35.5
|
|
COCC(C)(C)S(N)(=O)=O
|
COCC(C)(C)S(N)(=O)=O
| true
|
CCCC(C)(C)C(C)(C)C
| 167.23
| 39.0622
| -0.3001
| 3
| 1
| 23
| 69.39
|
|
CCN(CC)N(C)C(N)=S
|
CCN(CC)N(C)C(N)=S
| true
|
CCC(CC)C(C)C(C)C
| 161.274
| 47.4694
| 0.4186
| 2
| 1
| 25
| 32.5
|
|
NS(=O)(=O)C1CC(CO)C1
|
NS(=O)(=O)C1CC(CO)C1
| true
|
CCC1CC(C(C)(C)C)C1
|
C1CCC1
| 165.214
| 36.705
| -0.9542
| 3
| 2
| 21
| 80.39
|
S=C1NCC2=CCC=CN12
|
S=C1NCC2=CCC=CN12
| true
|
CC1CCC2CCCCC12
|
S=C1NCC2=CCC=CN12
| 152.222
| 44.2797
| 0.9778
| 1
| 1
| 18
| 15.27
|
CC1CC(O1)C1=CSN=N1
|
CC1CC(c2csnn2)O1
| false
|
CC1CC(C2CCCC2)C1
|
c1snnc1C1CCO1
| 156.21
| 37.814
| 1.388
| 4
| 0
| 18
| 35.01
|
CC(C=C)C1=CN=C(C)S1
|
C=CC(C)c1cnc(C)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 153.25
| 45.463
| 2.74102
| 2
| 0
| 21
| 12.89
|
CN=C1SN=C2CC=CN12
|
CN=c1snc2n1C=CC2
| false
|
CCC1CCC2CCCC12
|
N=c1snc2n1C=CC2
| 153.21
| 40.625
| 0.5019
| 4
| 0
| 17
| 30.18
|
NC1=NC=C(S1)C#CC=C
|
C=CC#Cc1cnc(N)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 150.206
| 43.6014
| 1.2628
| 3
| 1
| 16
| 38.91
|
CNS(=O)(=O)C(=C)C1CC1
|
C=C(C1CC1)S(=O)(=O)NC
| false
|
CCC(C)(C)C(C)C1CC1
|
C1CC1
| 161.226
| 39.8435
| 0.4593
| 2
| 1
| 21
| 46.17
|
CONS(=O)(=O)C=C(C)N
|
CONS(=O)(=O)C=C(C)N
| true
|
CCCC(C)(C)CC(C)C
| 166.202
| 37.0089
| -0.7128
| 4
| 2
| 20
| 81.42
|
|
C=CC=CC1=NC(=O)NS1
|
C=CC=Cc1nc(=O)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
O=c1ncs[nH]1
| 154.194
| 41.9657
| 1.0306
| 3
| 1
| 16
| 45.75
|
CCCCN1N=NSC1=O
|
CCCCn1nnsc1=O
| false
|
CCCCC1CCCC1C
|
O=c1[nH]nns1
| 159.214
| 39.077
| 0.4999
| 5
| 0
| 19
| 47.78
|
NCC1=CC(=O)SN1C=N
|
N=Cn1sc(=O)cc1CN
| false
|
CCC1CC(C)CC1CC
|
O=c1cc[nH]s1
| 157.198
| 40.6521
| -0.17633
| 5
| 2
| 17
| 71.87
|
NC1=CSC(CCC=O)=N1
|
Nc1csc(CCC=O)n1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 156.21
| 40.9114
| 0.8568
| 4
| 1
| 18
| 55.98
|
CC=C(C)C1=C(N)N=CS1
|
CC=C(C)c1scnc1N
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 154.238
| 45.8514
| 2.1485
| 3
| 1
| 20
| 38.91
|
CCC1=C(C)SC(C=O)=N1
|
CCc1nc(C=O)sc1C
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 155.222
| 41.6165
| 1.82642
| 3
| 0
| 19
| 29.96
|
NN=CCN1CCS1(=O)=O
|
NN=CCN1CCS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCN1
| 163.202
| 38.0392
| -1.4237
| 4
| 1
| 19
| 75.76
|
CCC(OC)=CNC(N)=S
|
CCC(=CNC(N)=S)OC
| false
|
CCC(CC)CCC(C)C
| 160.242
| 45.3041
| 0.7174
| 2
| 2
| 22
| 47.28
|
|
NCC1CC2=NC(=O)SN12
|
NCC1Cc2nc(=O)sn21
| false
|
CCC1CC2CC(C)CC12
|
O=c1nc2n(s1)CC2
| 157.198
| 38.1694
| -0.6393
| 5
| 1
| 17
| 60.91
|
C=C1NS(=O)(=O)C=CC=C1
|
C=C1C=CC=CS(=O)(=O)N1
| false
|
CC1CCCCC(C)(C)C1
|
C=C1C=CC=CS(=O)(=O)N1
| 157.194
| 39.4755
| 0.503
| 2
| 1
| 17
| 46.17
|
NN1C(=C)CC(=C)NC1=S
|
C=C1CC(=C)N(N)C(=S)N1
| false
|
CC1CC(C)C(C)C(C)C1
|
C=C1CC(=C)NC(=S)N1
| 155.226
| 44.6571
| 0.4677
| 2
| 2
| 19
| 41.29
|
ClC1=CN=CC=C1C1CC1
|
Clc1cnccc1C1CC1
| false
|
CC1CCCCC1C1CC1
|
c1cc(C2CC2)ccn1
| 153.612
| 41.222
| 2.6124
| 1
| 0
| 18
| 12.89
|
CN1N=C(OC=C)SC1=N
|
C=COc1nn(C)c(=N)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1[nH]ncs1
| 157.198
| 37.7647
| 0.48337
| 5
| 1
| 17
| 50.9
|
ONC(=S)NC(=C)C1CC1
|
C=C(NC(=S)NO)C1CC1
| false
|
CCC(C)CC(C)C1CC1
|
C1CC1
| 158.226
| 42.5199
| 0.7634
| 2
| 3
| 20
| 44.29
|
CNC1=C(CN)C(Cl)=CO1
|
CNc1occ(Cl)c1CN
| false
|
CCC1CCC(C)C1CC
|
c1ccoc1
| 160.604
| 41.1561
| 1.4334
| 3
| 2
| 19
| 51.19
|
OC1=CC(Cl)=C(S1)N1CC1
|
Oc1cc(Cl)c(N2CC2)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1csc(N2CC2)c1
| 175.64
| 43.2068
| 1.9271
| 3
| 1
| 16
| 23.24
|
CC1(CC=O)CS(=O)(=O)O1
|
CC1(CC=O)CS(=O)(=O)O1
| true
|
CCCC1(C)CC(C)(C)C1
|
O=S1(=O)CCO1
| 164.182
| 33.9578
| -0.3059
| 4
| 0
| 18
| 60.44
|
C1CC2C(O1)C1=CSC=C21
|
c1scc2c1C1CCOC21
| false
|
C1CC2C(C1)C1CCCC21
|
c1scc2c1C1CCOC21
| 152.218
| 40.37
| 2.3067
| 2
| 0
| 18
| 9.23
|
C=C1NC(=S)NC1C1CO1
|
C=C1NC(=S)NC1C1CO1
| true
|
CC1CC(C)C(C2CC2)C1
|
C=C1NC(=S)NC1C1CO1
| 156.21
| 41.5374
| -0.2548
| 2
| 2
| 18
| 36.59
|
CC1=C(CC(N)=N)C=NS1
|
Cc1sncc1CC(=N)N
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 155.226
| 42.4691
| 0.92999
| 3
| 2
| 19
| 62.76
|
CC(O)CNCS(C)(=O)=O
|
CC(O)CNCS(C)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 167.23
| 39.3943
| -1.0411
| 4
| 2
| 23
| 66.4
|
|
N1C2C=CC3=C(C=CS3)C12
|
C1=CC2NC2c2ccsc21
| false
|
C1CC2CCC3CC3C2C1
|
C1=CC2NC2c2ccsc21
| 149.218
| 43.0177
| 1.7878
| 2
| 1
| 17
| 21.94
|
C#CCCOC1=NC=NS1
|
C#CCCOc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 154.194
| 38.854
| 0.9402
| 4
| 0
| 16
| 35.01
|
NC1=C(CO)C=C(S1)C=C
|
C=Cc1cc(CO)c(N)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 155.222
| 44.7452
| 1.4656
| 3
| 2
| 19
| 46.25
|
NC(=N)C1=C(C=CS1)C#C
|
C#Cc1ccsc1C(=N)N
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 150.206
| 43.2701
| 1.01347
| 2
| 2
| 16
| 49.87
|
CC(O)S(=O)(=O)NCC=C
|
C=CCNS(=O)(=O)C(C)O
| false
|
CCCCC(C)(C)C(C)C
| 165.214
| 38.8003
| -0.5699
| 3
| 2
| 21
| 66.4
|
|
CS(=O)(=O)NN=CCC#C
|
C#CCC=NNS(C)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 160.198
| 39.9215
| -0.4553
| 3
| 1
| 18
| 58.53
|
|
O=CCC#CC1=NSN=N1
|
O=CCC#Cc1nnsn1
| false
|
CCCCCC1CCCC1
|
c1nnsn1
| 153.166
| 35.263
| -0.1264
| 5
| 0
| 13
| 55.74
|
CNC(C)S(=O)(=O)N(C)N
|
CNC(C)S(=O)(=O)N(C)N
| true
|
CCC(C)C(C)(C)C(C)C
| 167.234
| 39.3919
| -1.3129
| 4
| 2
| 23
| 75.43
|
|
CNC1=C(NC=C1Cl)OC
|
CNc1c(Cl)c[nH]c1OC
| false
|
CCC1CCC(C)C1CC
|
c1cc[nH]c1
| 160.604
| 41.9014
| 1.7184
| 2
| 2
| 19
| 37.05
|
OC12CC1OS(=O)(=O)C2=C
|
C=C1C2(O)CC2OS1(=O)=O
| false
|
CC1C(C)(C)CC2CC21C
|
C=C1C2CC2OS1(=O)=O
| 162.166
| 32.4996
| -0.6365
| 4
| 1
| 16
| 63.6
|
NC1(CN(O)S1(=O)=O)C#C
|
C#CC1(N)CN(O)S1(=O)=O
| false
|
CCC1(C)CC(C)C1(C)C
|
O=S1(=O)CCN1
| 162.17
| 33.1637
| -1.6908
| 4
| 2
| 16
| 83.63
|
CC1=CSN=C1C#CC=O
|
Cc1csnc1C#CC=O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 151.19
| 39.793
| 1.00192
| 3
| 0
| 15
| 29.96
|
C=NN1CCCNS1(=O)=O
|
C=NN1CCCNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)NCCCN1
| 163.202
| 37.7945
| -0.8579
| 3
| 1
| 19
| 61.77
|
CC1CC(NS1(=O)=O)C#C
|
C#CC1CC(C)S(=O)(=O)N1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CCCN1
| 159.21
| 38.7555
| -0.3002
| 2
| 1
| 19
| 46.17
|
CC(C=O)N=C1SNC=C1
|
CC(C=O)N=c1cc[nH]s1
| false
|
CCC(C)CC1CCCC1
|
N=c1cc[nH]s1
| 156.21
| 39.7587
| 0.5643
| 3
| 1
| 18
| 45.22
|
O=S1(=O)NCCC(N1)C#N
|
N#CC1CCNS(=O)(=O)N1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)NCCCN1
| 161.186
| 34.0762
| -1.29372
| 3
| 2
| 17
| 81.99
|
NN1NC(=O)C2=CSC=C12
|
Nn1[nH]c(=O)c2cscc21
| false
|
CC1CC(C)C2CCCC12
|
O=c1[nH][nH]c2cscc12
| 155.182
| 40.5861
| 0.1049
| 4
| 2
| 15
| 63.81
|
CC1=C(Cl)C=C(S1)C(N)=N
|
Cc1sc(C(=N)N)cc1Cl
| false
|
CC(C)C1CC(C)C(C)C1
|
c1ccsc1
| 174.656
| 45.0821
| 1.99399
| 2
| 2
| 17
| 49.87
|
O=C1NSC2=C1COC=C2
|
O=c1[nH]sc2c1COC=C2
| false
|
CC1CCC2CCCCC12
|
O=c1[nH]sc2c1COC=C2
| 155.178
| 38.7627
| 0.9373
| 3
| 1
| 15
| 42.09
|
CCC(=O)NC(=S)NC=C
|
C=CNC(=S)NC(=O)CC
| false
|
CCCC(C)CC(C)CC
| 158.226
| 44.3644
| 0.5306
| 2
| 2
| 20
| 41.13
|
|
CC1CN(O)S(=O)(=O)C1=C
|
C=C1C(C)CN(O)S1(=O)=O
| false
|
CC1CC(C)C(C)(C)C1C
|
C=C1CCNS1(=O)=O
| 163.198
| 35.7163
| 0.1708
| 3
| 1
| 19
| 57.61
|
NCCNC1=C(N)C=CS1
|
NCCNc1sccc1N
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 157.242
| 46.2755
| 0.7009
| 4
| 3
| 21
| 64.07
|
CN1C(=N)CC(O)S1(=O)=O
|
CN1C(=N)CC(O)S1(=O)=O
| true
|
CC1CC(C)C(C)(C)C1C
|
N=C1CCS(=O)(=O)N1
| 164.186
| 35.0333
| -1.05263
| 4
| 2
| 18
| 81.46
|
CC(N)C1NC2=CSN=C12
|
CC(N)C1Nc2csnc21
| false
|
CC(C)C1CC2CCCC21
|
c1snc2c1NC2
| 155.226
| 42.1271
| 0.9569
| 4
| 2
| 19
| 50.94
|
OC(C=C)C1=CC=C(O)S1
|
C=CC(O)c1ccc(O)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 156.206
| 41.1406
| 1.6731
| 3
| 2
| 18
| 40.46
|
CCN1CC2=C(C)SC=C12
|
CCN1Cc2c1csc2C
| false
|
CCC1CC2C(C)CCC12
|
c1scc2c1CN2
| 153.25
| 45.78
| 2.39642
| 2
| 0
| 21
| 3.24
|
CC(C)=CC1=CC(C)=CS1
|
CC(C)=Cc1cc(C)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 152.262
| 48.381
| 3.47972
| 1
| 0
| 22
| 0
|
CC1=CC2=C(OCCO2)S1
|
Cc1cc2c(s1)OCCO2
| false
|
CC1CC2CCCCC2C1
|
c1cc2c(s1)OCCO2
| 156.206
| 40.046
| 1.82772
| 3
| 0
| 18
| 18.46
|
CC#CC(C)NC(=S)NN
|
CC#CC(C)NC(=S)NN
| true
|
CCCC(C)CC(C)CC
| 157.242
| 45.9688
| -0.264
| 2
| 3
| 21
| 50.08
|
|
O=CCCS(=O)(=O)CC#N
|
N#CCS(=O)(=O)CCC=O
| false
|
CCCCC(C)(C)CCC
| 161.182
| 34.9478
| -0.48622
| 4
| 0
| 17
| 75
|
|
CC1=CSC=C1C(C)(C)N
|
Cc1cscc1C(C)(C)N
| false
|
CC1CCCC1C(C)(C)C
|
c1ccsc1
| 155.266
| 46.2694
| 2.25032
| 2
| 1
| 23
| 26.02
|
C(OC1CC1)C1=NSC=C1
|
c1cc(COC2CC2)ns1
| false
|
C1CCC(CCC2CC2)C1
|
c1cc(COC2CC2)ns1
| 155.222
| 39.925
| 1.8221
| 3
| 0
| 19
| 22.12
|
CC(NN(C)C(N)=S)C#N
|
CC(C#N)NN(C)C(N)=S
| false
|
CCC(C)CC(C)C(C)C
| 158.23
| 42.7591
| -0.42152
| 3
| 2
| 20
| 65.08
|
|
NNC(=S)NCC(=C)CO
|
C=C(CO)CNC(=S)NN
| false
|
CCC(C)CCC(C)CC
| 161.23
| 44.1496
| -1.1273
| 3
| 4
| 21
| 70.31
|
|
O=CNN1CC2=CSN=C12
|
O=CNN1Cc2csnc21
| false
|
CCCC1CC2CCCC12
|
c1snc2c1CN2
| 155.182
| 37.4967
| 0.1241
| 4
| 1
| 15
| 45.23
|
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