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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(CC=C)S(O)(=O)=O
|
C=CCC(NC)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 165.214
| 39.2103
| -0.0042
| 3
| 2
| 21
| 66.4
|
|
CC(C#C)C1=CSC(N)=N1
|
C#CC(C)c1csc(N)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 152.222
| 43.7744
| 1.462
| 3
| 1
| 18
| 38.91
|
CC(O)(C=C)C1=CSN=N1
|
C=CC(C)(O)c1csnn1
| false
|
CCC(C)(C)C1CCCC1
|
c1csnn1
| 156.21
| 39.6768
| 0.9316
| 4
| 1
| 18
| 46.01
|
S1C=C2N3C=CC=C3C2=N1
|
c1cc2n(c1)-c1csnc1-2
| false
|
C1CC2C(C1)C1CCCC21
|
c1cc2n(c1)-c1csnc1-2
| 148.19
| 40.435
| 1.9142
| 3
| 0
| 14
| 17.82
|
O=S1(=O)C=CC(CC#N)=N1
|
N#CCC1=NS(=O)(=O)C=C1
| false
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)C=CC=N1
| 156.166
| 35.7248
| 0.19818
| 3
| 0
| 14
| 70.29
|
CC1=NSC2=C1C=C(N)N2
|
Cc1nsc2[nH]c(N)cc12
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2cnsc2[nH]1
| 153.21
| 43.1201
| 1.51502
| 3
| 2
| 17
| 54.7
|
CC1=CNS(=O)(=O)C2CC12
|
CC1=CNS(=O)(=O)C2CC12
| true
|
CC1CCC(C)(C)C2CC12
|
O=S1(=O)NC=CC2CC21
| 159.21
| 37.7075
| 0.2117
| 2
| 1
| 19
| 46.17
|
CC1=CSN2CC=NN=C12
|
CC1=CSN2CC=NN=C12
| true
|
CC1CCC2CCCCC12
|
C1=CC2=NN=CCN2S1
| 153.21
| 43.981
| 1.2519
| 4
| 0
| 17
| 27.96
|
CC1CON(C1)S(N)(=O)=O
|
CC1CON(S(N)(=O)=O)C1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1CNOC1
| 166.202
| 34.9292
| -0.9268
| 3
| 1
| 20
| 72.63
|
C1C2N1C=NC1=C2SC=N1
|
C1=Nc2ncsc2C2CN12
| false
|
C1CC2CCC3CC3C2C1
|
C1=Nc2ncsc2C2CN12
| 151.194
| 39.713
| 1.1732
| 4
| 0
| 15
| 28.26
|
CN1C=CC2=C1C(C)=CS2
|
Cc1csc2ccn(C)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2sccc2[nH]1
| 151.234
| 45.533
| 2.54822
| 2
| 0
| 19
| 4.93
|
CCCNS(=O)(=O)CNC
|
CCCNS(=O)(=O)CNC
| true
|
CCCCC(C)(C)CCC
| 166.246
| 41.1402
| -0.5073
| 3
| 2
| 24
| 58.2
|
|
O=S1(=O)C=CNCC11CN1
|
O=S1(=O)C=CNCC12CN2
| false
|
CC1(C)CCCCC12CC2
|
O=S1(=O)C=CNCC12CN2
| 160.198
| 36.7962
| -1.2249
| 4
| 2
| 18
| 68.11
|
CC1NC1C(=C)NC(N)=S
|
C=C(NC(N)=S)C1NC1C
| false
|
CC(C)CC(C)C1CC1C
|
C1CN1
| 157.242
| 45.4468
| -0.3064
| 2
| 3
| 21
| 59.99
|
NC1C2CC3=C(C=CS3)C12
|
NC1C2Cc3sccc3C12
| false
|
CC1C2CC3CCCC3C12
|
c1cc2c(s1)CC1CC21
| 151.234
| 42.2294
| 1.3449
| 2
| 1
| 19
| 26.02
|
CNS(=O)(=O)C1CC=NN1
|
CNS(=O)(=O)C1CC=NN1
| true
|
CCC(C)(C)C1CCCC1
|
C1=NNCC1
| 163.202
| 38.0122
| -1.1592
| 4
| 2
| 19
| 70.56
|
CNCC1=CSC=C1CO
|
CNCc1cscc1CO
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 157.238
| 43.0055
| 0.9598
| 3
| 2
| 21
| 32.26
|
CC1=NC=CC(Cl)=C1C=C
|
C=Cc1c(Cl)ccnc1C
| false
|
CCC1C(C)CCCC1C
|
c1ccncc1
| 153.612
| 44.075
| 2.68642
| 1
| 0
| 18
| 12.89
|
COC1=NN(N)C(C)=C1Cl
|
COc1nn(N)c(C)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cn[nH]c1
| 161.592
| 38.6764
| 0.56732
| 4
| 1
| 18
| 53.07
|
NC1=CSC(=N1)N1CCC1
|
Nc1csc(N2CCC2)n1
| false
|
CC1CCC(C2CCC2)C1
|
c1csc(N2CCC2)n1
| 155.226
| 43.3564
| 0.9354
| 4
| 1
| 19
| 42.15
|
O1C=NC(=N1)C1=NSC=C1
|
c1nc(-c2ccsn2)no1
| false
|
C1CCC(C2CCCC2)C1
|
c1nc(-c2ccsn2)no1
| 153.166
| 35.406
| 1.1931
| 5
| 0
| 13
| 51.81
|
CC#CC1=CC=C(S1)C#C
|
C#Cc1ccc(C#CC)s1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 146.214
| 44.806
| 2.1008
| 1
| 0
| 16
| 0
|
CNS(=O)(=O)CCCC=O
|
CNS(=O)(=O)CCCC=O
| true
|
CCCCCC(C)(C)CC
| 165.214
| 38.1445
| -0.4853
| 3
| 1
| 21
| 63.24
|
|
O=C1NCCC=CS1(=O)=O
|
O=C1NCCC=CS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=C1NCCC=CS1(=O)=O
| 161.182
| 36.0755
| 0.0282
| 3
| 1
| 17
| 63.24
|
CC=NN=C1SN(O)C=C1
|
CC=NN=c1ccn(O)s1
| false
|
CCCCC1CCC(C)C1
|
N=c1cc[nH]s1
| 157.198
| 39.2225
| 0.6933
| 5
| 1
| 17
| 49.88
|
NCCC1=CSC(CN)=C1
|
NCCc1csc(CN)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 156.254
| 44.9688
| 0.708
| 3
| 2
| 22
| 52.04
|
NC1=C(CC=O)C(Cl)=CO1
|
Nc1occ(Cl)c1CC=O
| false
|
CCCC1C(C)CCC1C
|
c1ccoc1
| 159.572
| 37.8984
| 1.2566
| 3
| 1
| 16
| 56.23
|
CC1=CSC2=C1C(N)=CO2
|
Cc1csc2occ(N)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2ccsc2o1
| 153.206
| 43.2404
| 2.38492
| 3
| 1
| 17
| 39.16
|
C(OC1=CC=NS1)C1CN1
|
c1cc(OCC2CN2)sn1
| false
|
C1CCC(CCC2CC2)C1
|
c1cc(OCC2CN2)sn1
| 156.21
| 39.3997
| 0.4937
| 4
| 1
| 18
| 44.06
|
O=S1(=O)NN=C2C=CC=C12
|
O=S1(=O)NN=C2C=CC=C21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)NN=C2C=CC=C21
| 156.166
| 36.7135
| -0.2709
| 3
| 1
| 14
| 58.53
|
CC1OC1C1=CC(Cl)=CO1
|
CC1OC1c1cc(Cl)co1
| false
|
CC1CCC(C2CC2C)C1
|
c1coc(C2CO2)c1
| 158.584
| 37.006
| 2.3928
| 2
| 0
| 17
| 25.67
|
OCC1=C(NC(=O)S1)C#C
|
C#Cc1[nH]c(=O)sc1CO
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 155.178
| 38.7975
| -0.09
| 3
| 2
| 15
| 53.09
|
CC(=N)N(O)C1=NSC=C1
|
CC(=N)N(O)c1ccsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 157.198
| 39.7802
| 1.33587
| 4
| 2
| 17
| 60.21
|
O1C=NC2=CSN=C2C=N1
|
C1=NOC=Nc2csnc21
| false
|
C1CCC2CCCC2CC1
|
C1=NOC=Nc2csnc21
| 153.166
| 38.945
| 1.167
| 5
| 0
| 13
| 46.84
|
O=S1(=O)CNC1C#CC#N
|
N#CC#CC1NCS1(=O)=O
| false
|
CCCCC1CCC1(C)C
|
O=S1(=O)CNC1
| 156.166
| 34.0995
| -1.18502
| 4
| 1
| 14
| 69.96
|
ClC1=CC=C2CONC2=C1
|
Clc1ccc2c(c1)NOC2
| false
|
CC1CCC2CCCC2C1
|
c1ccc2c(c1)CON2
| 155.584
| 39.8637
| 2.1971
| 2
| 1
| 16
| 21.26
|
CC(C)(O)C1=COC=C1Cl
|
CC(C)(O)c1cocc1Cl
| false
|
CC1CCCC1C(C)(C)C
|
c1ccoc1
| 160.6
| 38.9628
| 2.1604
| 2
| 1
| 19
| 33.37
|
NN=C(C=C)C1=CSN=C1
|
C=CC(=NN)c1cnsc1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 153.21
| 43.0354
| 0.9919
| 4
| 1
| 17
| 51.27
|
NC1COC1C1=NSC=C1
|
NC1COC1c1ccsn1
| false
|
CC1CCC1C1CCCC1
|
c1cc(C2CCO2)ns1
| 156.21
| 38.7824
| 0.5417
| 4
| 1
| 18
| 48.14
|
S=C1NN=C2CCC=C2N1
|
S=C1NN=C2CCC=C2N1
| true
|
CC1CCC2CCCC2C1
|
S=C1NN=C2CCC=C2N1
| 153.21
| 43.6214
| 0.4978
| 2
| 2
| 17
| 36.42
|
C1OC=CCC2=C1SN=C2
|
C1=COCc2sncc2C1
| false
|
C1CCC2CCCC2CC1
|
C1=COCc2sncc2C1
| 153.206
| 39.747
| 1.7295
| 3
| 0
| 17
| 22.12
|
OC1=CN2CS(=O)(=O)C2=N1
|
O=S1(=O)Cn2cc(O)nc21
| false
|
CC1CC2CC(C)(C)C2C1
|
O=S1(=O)Cn2ccnc21
| 160.154
| 31.0776
| -0.6665
| 5
| 1
| 14
| 72.19
|
NS(=O)(=O)C1CNCC1=O
|
NS(=O)(=O)C1CNCC1=O
| true
|
CC1CCCC1C(C)(C)C
|
O=C1CCNC1
| 164.186
| 34.7719
| -2.1842
| 4
| 2
| 18
| 89.26
|
CNC1(CC1C)S(N)(=O)=O
|
CNC1(S(N)(=O)=O)CC1C
| false
|
CCC1(C(C)(C)C)CC1C
|
C1CC1
| 164.23
| 38.6789
| -0.7696
| 3
| 2
| 22
| 72.19
|
CN=C(NN)C1=CC=CS1
|
CN=C(NN)c1cccs1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 155.226
| 44.1031
| 0.5878
| 3
| 2
| 19
| 50.41
|
NC(=O)C1=CNC(=S)NC1
|
NC(=O)C1=CNC(=S)NC1
| true
|
CC1CCC(C(C)C)CC1
|
S=C1NC=CCN1
| 157.198
| 41.0138
| -1.1667
| 2
| 3
| 17
| 67.15
|
CS(=O)(=O)C1=COC(O)=C1
|
CS(=O)(=O)c1coc(O)c1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1ccoc1
| 162.166
| 33.4826
| 0.3887
| 4
| 1
| 16
| 67.51
|
NC1=C2CC(=C)OC2=CS1
|
C=C1Cc2c(csc2N)O1
| false
|
CC1CC2CCC(C)C2C1
|
C=C1Cc2cscc2O1
| 153.206
| 42.2034
| 1.7789
| 3
| 1
| 17
| 35.25
|
OC1C2CNS(=O)(=O)NC12
|
O=S1(=O)NCC2C(O)C2N1
| false
|
CC1C2CCC(C)(C)CC12
|
O=S1(=O)NCC2CC2N1
| 164.186
| 33.343
| -2.2167
| 3
| 3
| 18
| 78.43
|
O=S1(=O)NNCC2CC2O1
|
O=S1(=O)NNCC2CC2O1
| true
|
CC1(C)CCCC2CC2C1
|
O=S1(=O)NNCC2CC2O1
| 164.186
| 33.0382
| -1.2559
| 4
| 2
| 18
| 67.43
|
OCC1=CNC(S1)=NC=N
|
N=CN=c1[nH]cc(CO)s1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]ccs1
| 157.198
| 38.9392
| 0.07627
| 3
| 3
| 17
| 72.23
|
CCC(=C(N)N)S(N)(=O)=O
|
CCC(=C(N)N)S(N)(=O)=O
| true
|
CCC(C(C)C)C(C)(C)C
| 165.218
| 38.799
| -1.2286
| 4
| 3
| 21
| 112.2
|
|
NC(=S)N1NCC2CCC12
|
NC(=S)N1NCC2CCC21
| false
|
CC(C)C1CCC2CCC21
|
C1CC2NNCC12
| 157.242
| 43.1391
| -0.1712
| 2
| 2
| 21
| 41.29
|
CN1CCCN(N)S1(=O)=O
|
CN1CCCN(N)S1(=O)=O
| true
|
CC1CCCC(C)C1(C)C
|
O=S1(=O)NCCCN1
| 165.218
| 37.0602
| -1.2576
| 3
| 1
| 21
| 66.64
|
O=S1(=O)CNC=C(C1)C#N
|
N#CC1=CNCS(=O)(=O)C1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CC=CNC1
| 158.182
| 35.4855
| -0.63062
| 4
| 1
| 16
| 69.96
|
CCNCC1=CSC(C)=C1
|
CCNCc1csc(C)c1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 155.266
| 46.4367
| 2.16602
| 2
| 1
| 23
| 12.03
|
NC1C2C=CNS(=O)(=O)C12
|
NC1C2C=CNS(=O)(=O)C12
| true
|
CC1C2CCCC(C)(C)C12
|
O=S1(=O)NC=CC2CC21
| 160.198
| 36.4489
| -1.2412
| 3
| 2
| 18
| 72.19
|
CC1(CO1)C1=C(Cl)C=CN1
|
CC1(c2[nH]ccc2Cl)CO1
| false
|
CC1CCCC1C1(C)CC1
|
c1c[nH]c(C2CO2)c1
| 157.6
| 39.1067
| 1.9135
| 1
| 1
| 18
| 28.32
|
ClC1=CC=CN2CCN=C12
|
ClC1=CC=CN2CCN=C12
| true
|
CC1CCCC2CCCC12
|
C1=CC2=NCCN2C=C1
| 154.6
| 42.084
| 1.3505
| 2
| 0
| 17
| 15.6
|
C(C1COC1)C1=CN=NS1
|
c1nnsc1CC1COC1
| false
|
C1CCC(CC2CCC2)C1
|
c1nnsc1CC1COC1
| 156.21
| 37.922
| 0.727
| 4
| 0
| 18
| 35.01
|
NS(=O)(=O)C(=C)CCC#N
|
C=C(CCC#N)S(N)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 160.198
| 37.0942
| 0.09238
| 3
| 1
| 18
| 83.95
|
|
CS(=O)(=O)C=CNCCO
|
CS(=O)(=O)C=CNCCO
| true
|
CCCCCCC(C)(C)C
| 165.214
| 39.0723
| -0.9159
| 4
| 2
| 21
| 66.4
|
|
CCC1=C(N)SC=C1C=C
|
C=Cc1csc(N)c1CC
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 153.25
| 48.2004
| 2.5357
| 2
| 1
| 21
| 26.02
|
OC1=CC(CCC=C)=NS1
|
C=CCCc1cc(O)sn1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 155.222
| 42.2968
| 1.9673
| 3
| 1
| 19
| 33.12
|
CCN(C)S(=O)(=O)ON=C
|
C=NOS(=O)(=O)N(C)CC
| false
|
CCCC(C)(C)C(C)CC
| 166.202
| 37.8578
| -0.1849
| 4
| 0
| 20
| 58.97
|
|
O=S1(=O)CC2CCN2C=C1
|
O=S1(=O)C=CN2CCC2C1
| false
|
CC1(C)CCC2CCC2C1
|
O=S1(=O)C=CN2CCC2C1
| 159.21
| 38.0378
| -0.0397
| 3
| 0
| 19
| 37.38
|
CC1(CNS(=O)(=O)O1)C#C
|
C#CC1(C)CNS(=O)(=O)O1
| false
|
CCC1(C)CCC(C)(C)C1
|
O=S1(=O)NCCO1
| 161.182
| 35.2455
| -0.7571
| 3
| 1
| 17
| 55.4
|
OCCOCC1=NSC=C1
|
OCCOCc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 159.21
| 38.8558
| 0.652
| 4
| 1
| 19
| 42.35
|
CNC1=CSN=C1CCO
|
CNc1csnc1CCO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 158.226
| 42.4505
| 0.7196
| 4
| 2
| 20
| 45.15
|
NS(=O)(=O)N1C=NC2CC12
|
NS(=O)(=O)N1C=NC2CC21
| false
|
CC(C)(C)C1CCC2CC21
|
C1=NC2CC2N1
| 161.186
| 35.6312
| -1.3253
| 3
| 1
| 17
| 75.76
|
CN1SC=C2N=C(C)N=C12
|
Cc1nc2csn(C)c-2n1
| false
|
CC1CC2CCC(C)C2C1
|
c1nc2cs[nH]c-2n1
| 153.21
| 40.239
| 1.28982
| 4
| 0
| 17
| 30.71
|
ClC1=CSN=C1C#CC=C
|
C=CC#Cc1nscc1Cl
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 169.636
| 44.199
| 2.334
| 2
| 0
| 14
| 12.89
|
C1CC2=C(SC=N2)C2NC12
|
c1nc2c(s1)C1NC1CC2
| false
|
C1CC2CCC3CC3C2C1
|
c1nc2c(s1)C1NC1CC2
| 152.222
| 40.0997
| 1.1022
| 3
| 1
| 18
| 34.83
|
CC1OCC2=C1SC(O)=C2
|
CC1OCc2cc(O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2c(s1)COC2
| 156.206
| 39.1878
| 2.0449
| 3
| 1
| 18
| 29.46
|
CCC(CS(O)(=O)=O)C#N
|
CCC(C#N)CS(=O)(=O)O
| false
|
CCC(CC)CC(C)(C)C
| 163.198
| 35.8096
| 0.42398
| 3
| 1
| 19
| 78.16
|
|
O=C1CC2=CSN=C2CN1
|
O=C1Cc2csnc2CN1
| false
|
CC1CCC2CCCC2C1
|
O=C1Cc2csnc2CN1
| 154.194
| 37.6647
| 0.3154
| 3
| 1
| 16
| 41.99
|
O=C1NC(NCC#C)=CS1
|
C#CCNc1csc(=O)[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 154.194
| 42.2624
| 0.4815
| 3
| 2
| 16
| 44.89
|
CC1=CCOC(=C)S1(=O)=O
|
C=C1OCC=C(C)S1(=O)=O
| false
|
CC1CCCC(C)C1(C)C
|
C=C1OCC=CS1(=O)=O
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
NN=CN1C=C(O)C(Cl)=C1
|
NN=Cn1cc(O)c(Cl)c1
| false
|
CCCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 159.576
| 39.1842
| 0.5972
| 4
| 2
| 16
| 63.54
|
CC1(CS(O)(=O)=O)CCO1
|
CC1(CS(=O)(=O)O)CCO1
| false
|
CC(C)(C)CC1(C)CCC1
|
C1COC1
| 166.198
| 35.3896
| 0.0532
| 3
| 1
| 20
| 63.6
|
ONC(=S)N1CCNCC1
|
ONC(=S)N1CCNCC1
| true
|
CCC(C)C1CCCCC1
|
C1CNCCN1
| 161.23
| 41.9629
| -0.8447
| 3
| 3
| 21
| 47.53
|
NC1CCCC2=C1SN=N2
|
NC1CCCc2nnsc21
| false
|
CC1CCCC2CCCC12
|
C1CCc2snnc2C1
| 155.226
| 39.7754
| 0.8742
| 4
| 1
| 19
| 51.8
|
S=C1NOCC2CCNN12
|
S=C1NOCC2CCNN12
| true
|
CC1CCCC2CCCC12
|
S=C1NOCC2CCNN12
| 159.214
| 39.9324
| -0.615
| 3
| 2
| 19
| 36.53
|
CC1C(O)C1S(=O)(=O)C=O
|
CC1C(O)C1S(=O)(=O)C=O
| true
|
CCC(C)(C)C1C(C)C1C
|
C1CC1
| 164.182
| 34.6291
| -1.0294
| 4
| 1
| 18
| 71.44
|
CCC1=CC2=C(O1)SC=C2
|
CCc1cc2ccsc2o1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ccsc2o1
| 152.218
| 43.469
| 3.0567
| 2
| 0
| 18
| 13.14
|
NCC1=NC2=C(NC=C2)S1
|
NCc1nc2cc[nH]c2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ncsc2[nH]1
| 153.21
| 41.8621
| 1.0831
| 3
| 2
| 17
| 54.7
|
COC1CNN(C)S1(=O)=O
|
COC1CNN(C)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CCNN1
| 166.202
| 35.4825
| -1.2613
| 4
| 1
| 20
| 58.64
|
CC1=C(N)CCCS1(=O)=O
|
CC1=C(N)CCCS1(=O)=O
| true
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)C=CCCC1
| 161.226
| 39.9082
| 0.3852
| 3
| 1
| 21
| 60.16
|
C=CN1N=CC=CNC1=S
|
C=CN1N=CC=CNC1=S
| true
|
CCC1CCCCCC1C
|
S=C1NC=CC=NN1
| 153.21
| 45.4017
| 0.8195
| 2
| 1
| 17
| 27.63
|
CN1C(C#N)C2=NSC=C12
|
CN1c2csnc2C1C#N
| false
|
CCC1C(C)C2CCCC12
|
c1snc2c1NC2
| 151.194
| 38.871
| 1.15758
| 4
| 0
| 15
| 39.92
|
CC(=O)C1=CC(C=O)=CS1
|
CC(=O)c1cc(C=O)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 154.19
| 39.711
| 1.7632
| 3
| 0
| 16
| 34.14
|
C=C1NC(=S)NC1CC#N
|
C=C1NC(=S)NC1CC#N
| true
|
CCCC1CC(C)CC1C
|
C=C1CNC(=S)N1
| 153.21
| 42.0274
| 0.26008
| 2
| 2
| 17
| 47.85
|
CS(=O)(=O)N(CC#N)C=N
|
CS(=O)(=O)N(C=N)CC#N
| false
|
CCCC(CC)C(C)(C)C
| 161.186
| 35.9465
| -0.62135
| 4
| 1
| 17
| 85.02
|
|
CN(C(C)=C)C(=S)NC=C
|
C=CNC(=S)N(C)C(=C)C
| false
|
CCCC(C)C(C)C(C)C
| 156.254
| 48.5077
| 1.4698
| 1
| 1
| 22
| 15.27
|
|
C#CC1=C2C=CSN2N=C1
|
C#Cc1cnn2sccc12
| false
|
CCC1CCC2CCCC12
|
c1cc2ccsn2n1
| 148.19
| 41.004
| 1.3771
| 3
| 0
| 14
| 17.3
|
COS(=O)(=O)C1=CNN=C1
|
COS(=O)(=O)c1cn[nH]c1
| false
|
CCC(C)(C)C1CCCC1
|
c1cn[nH]c1
| 162.17
| 32.7825
| -0.2552
| 4
| 1
| 16
| 72.05
|
CN1C=NSC1=NC(C)=O
|
CC(=O)N=c1sncn1C
| false
|
CC(C)CC1CCCC1C
|
N=c1[nH]cns1
| 157.198
| 37.329
| -0.0712
| 4
| 0
| 17
| 47.25
|
NC(=N)C(=O)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(=O)C(=N)N
| false
|
CCC(C)(C)C(C)C(C)C
| 160.154
| 34.6739
| -1.54553
| 4
| 2
| 14
| 101.08
|
|
CN(CCCO)NC(N)=S
|
CN(CCCO)NC(N)=S
| true
|
CCCCC(C)CC(C)C
| 163.246
| 44.2539
| -0.9512
| 3
| 3
| 23
| 61.52
|
|
OC1=C2COCC(N2)=C1Cl
|
Oc1c2[nH]c(c1Cl)COC2
| false
|
CC1C2CCCC(C2)C1C
|
c1cc2[nH]c1COC2
| 159.572
| 35.9605
| 1.4039
| 2
| 2
| 16
| 45.25
|
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