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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCC#CC1=C(CC)SC(=O)N1
|
CCCC#Cc1[nH]c(=O)sc1CC
| false
|
CCCCCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 195.287
| 56.1037
| 2.1504
| 2
| 1
| 26
| 32.86
|
CNCC(C#CC#N)C1=CSN=C1
|
CNCC(C#CC#N)c1cnsc1
| false
|
CCCCC(CCC)C1CCCC1
|
c1cnsc1
| 191.259
| 52.1707
| 0.97308
| 4
| 1
| 22
| 48.71
|
CCCC1C(N)C1OS(=O)(=O)C=C
|
C=CS(=O)(=O)OC1C(N)C1CCC
| false
|
CCCC1C(C)C1CC(C)(C)CC
|
C1CC1
| 205.279
| 50.3632
| 0.6021
| 4
| 1
| 28
| 69.39
|
N=CNC(=S)N1CC1C1=CCNC1
|
N=CNC(=S)N1CC1C1=CCNC1
| true
|
CCCC(C)C1CC1C1CCCC1
|
C1=C(C2CN2)CNC1
| 196.279
| 55.9641
| -0.31823
| 3
| 3
| 25
| 50.92
|
CCC1(CC1)C(NC)C1=NN=NS1
|
CCC1(C(NC)c2nnns2)CC1
| false
|
CCC(C1CCCC1)C1(CC)CC1
|
C1CC1Cc1nnns1
| 198.295
| 51.4627
| 1.3838
| 5
| 1
| 27
| 50.7
|
CC(O)C(CN)N(C)C1=CN=NS1
|
CC(O)C(CN)N(C)c1cnns1
| false
|
CCC(C(C)C)C(C)C1CCCC1
|
c1csnn1
| 202.283
| 52.8352
| -0.3176
| 6
| 2
| 27
| 75.27
|
CNCC1=CC=C(S1)N(C)CC=C
|
C=CCN(C)c1ccc(CNC)s1
| false
|
CCCC1CCC(C(C)CCC)C1
|
c1ccsc1
| 196.319
| 60.5497
| 2.0897
| 3
| 1
| 29
| 15.27
|
CC=C(C)S(=O)(=O)N(C=N)C(C)=C
|
C=C(C)N(C=N)S(=O)(=O)C(C)=CC
| false
|
CCC(C)C(C)(C)C(CC)C(C)C
| 202.279
| 53.7875
| 1.68257
| 3
| 1
| 27
| 61.23
|
|
CNN=C(C)C(=O)C1=CSC(=O)S1
|
CNN=C(C)C(=O)c1csc(=O)s1
| false
|
CCCC(C)C(C)C1CCC(C)C1
|
O=c1sccs1
| 216.287
| 54.9652
| 0.9478
| 6
| 1
| 21
| 58.53
|
CN1CC(C(=O)C1)C1=CC(O)=CS1
|
CN1CC(=O)C(c2cc(O)cs2)C1
| false
|
CC1CCC(C2CC(C)CC2C)C1
|
O=C1CNCC1c1cccs1
| 197.259
| 51.2288
| 1.0518
| 4
| 1
| 24
| 40.54
|
C=COC1CC(C#CC=O)S1(=O)=O
|
C=COC1CC(C#CC=O)S1(=O)=O
| true
|
CCCCC1CC(CCC)C1(C)C
|
O=S1(=O)CCC1
| 200.215
| 46.2348
| -0.138
| 4
| 0
| 21
| 60.44
|
CC=C(C)CN1C2CC2CS1(=O)=O
|
CC=C(C)CN1C2CC2CS1(=O)=O
| true
|
CCC(C)CC1C2CC2CC1(C)C
|
O=S1(=O)CC2CC2N1
| 201.291
| 51.8188
| 0.9865
| 2
| 0
| 28
| 37.38
|
CN1OC(=O)C(=C1)C1=C(O)SC=C1
|
Cn1cc(-c2ccsc2O)c(=O)o1
| false
|
CC1CC(C)C(C2CCCC2C)C1
|
O=c1o[nH]cc1-c1ccsc1
| 197.215
| 48.9268
| 1.4124
| 5
| 1
| 20
| 55.37
|
CC=CC#CC(N)CCS(N)(=O)=O
|
CC=CC#CC(N)CCS(N)(=O)=O
| true
|
CCCCCC(C)CCC(C)(C)C
| 202.279
| 53.1566
| -0.4282
| 3
| 2
| 27
| 86.18
|
|
NC(=O)C1(CC#N)CC2=NSN=C12
|
N#CCC1(C(N)=O)Cc2nsnc21
| false
|
CCCC1(C(C)C)CC2CCCC21
|
C1Cc2nsnc21
| 194.219
| 44.7154
| -0.26902
| 5
| 1
| 19
| 92.66
|
CC1C=CS(=O)(=O)N1CC(C)=NN
|
CC(CN1C(C)C=CS1(=O)=O)=NN
| false
|
CCC(C)CC1C(C)CCC1(C)C
|
O=S1(=O)C=CCN1
| 203.267
| 51.5242
| -0.1314
| 4
| 1
| 26
| 75.76
|
CC1=C(Cl)C(=O)N2N=CN=C2N=C1
|
Cc1cnc2ncnn2c(=O)c1Cl
| false
|
CC1CCC2CCCC2C(C)C1C
|
O=c1cccnc2ncnn12
| 196.597
| 46.799
| 0.44632
| 5
| 0
| 18
| 60.15
|
CC(=C)C1=C2SC(C)=CC2=C(O)O1
|
C=C(C)c1oc(O)c2cc(C)sc12
| false
|
CC1CC2C(C)CC(C(C)C)C2C1
|
c1cc2cocc2s1
| 194.255
| 55.2008
| 3.54142
| 3
| 1
| 23
| 33.37
|
CC(=C)C1COCCC2=C1SN=C2
|
C=C(C)C1COCCc2cnsc21
| false
|
CC(C)C1CCCCC2CCCC21
|
c1nsc2c1CCOCC2
| 195.287
| 54.192
| 2.3755
| 3
| 0
| 26
| 22.12
|
CC(C#C)N(CCCCN)C(N)=S
|
C#CC(C)N(CCCCN)C(N)=S
| false
|
CCCCCC(C(C)C)C(C)CC
| 199.323
| 60.0748
| 0.2926
| 2
| 2
| 30
| 55.28
|
|
O=S1(=O)CCC2=C(N1)C=CC=CO2
|
O=S1(=O)CCC2=C(C=CC=CO2)N1
| false
|
CC1(C)CCC2CCCCCC2C1
|
O=S1(=O)CCC2=C(C=CC=CO2)N1
| 199.231
| 47.9305
| 0.6212
| 3
| 1
| 22
| 55.4
|
CC1CN1C(=S)NC(CCO)C#C
|
C#CC(CCO)NC(=S)N1CC1C
| false
|
CCCC(CC)CC(C)C1CC1C
|
C1CN1
| 198.291
| 56.2255
| -0.0508
| 2
| 2
| 27
| 35.27
|
C=CC1CNS(=O)(=O)C(CC#N)N1
|
C=CC1CNS(=O)(=O)C(CC#N)N1
| true
|
CCCC1CC(CC)CCC1(C)C
|
O=S1(=O)CNCCN1
| 201.251
| 48.0612
| -0.69662
| 4
| 2
| 24
| 81.99
|
OS(=O)(=O)C1(CN1)C(C#N)C1CC1
|
N#CC(C1CC1)C1(S(=O)(=O)O)CN1
| false
|
CCC(C1CC1)C1(C(C)(C)C)CC1
|
C1CC1CC1CN1
| 202.235
| 44.1093
| -0.27652
| 4
| 2
| 23
| 100.1
|
CS(=O)(=O)N1CC2CN2CC2CN12
|
CS(=O)(=O)N1CC2CN2CC2CN21
| false
|
CC(C)(C)C1CC2CC2CC2CC21
|
C1NN2CC2CN2CC12
| 203.267
| 47.4048
| -1.455
| 4
| 0
| 26
| 43.4
|
CC(O)(CC1=NC=CS1)C#CC#N
|
CC(O)(C#CC#N)Cc1nccs1
| false
|
CCCCC(C)(C)CC1CCCC1
|
c1cscn1
| 192.243
| 49.8308
| 0.96358
| 4
| 1
| 21
| 56.91
|
CC1=C(CC(=O)C1)N=CNC(N)=S
|
CC1=C(N=CNC(N)=S)CC(=O)C1
| false
|
CC(C)CCCC1CC(C)CC1C
|
O=C1CC=CC1
| 197.263
| 55.3541
| 0.4848
| 3
| 2
| 24
| 67.48
|
CC1C=CCN1NS(=O)(=O)C1CO1
|
CC1C=CCN1NS(=O)(=O)C1CO1
| true
|
CC1CCCC1CC(C)(C)C1CC1
|
O=S(=O)(NN1CC=CC1)C1CO1
| 204.251
| 47.1035
| -0.5626
| 4
| 1
| 25
| 61.94
|
COC1(CC(=NO1)S(C)(=O)=O)C=C
|
C=CC1(OC)CC(S(C)(=O)=O)=NO1
| false
|
CCC1(CC)CCC(C(C)(C)C)C1
|
C1=NOCC1
| 205.235
| 47.9178
| 0.2935
| 5
| 0
| 24
| 64.96
|
CC1=C(C)C(Cl)=C(O)N1C1COC1
|
Cc1c(Cl)c(O)n(C2COC2)c1C
| false
|
CC1C(C)C(C)C(C2CCC2)C1C
|
c1ccn(C2COC2)c1
| 201.653
| 50.4368
| 2.03524
| 3
| 1
| 25
| 34.39
|
CNC1=C2OCCCNC2=C(O)S1
|
CNc1sc(O)c2c1OCCCN2
| false
|
CCC1CC(C)C2CCCCCC12
|
c1scc2c1NCCCO2
| 200.263
| 54.1322
| 1.6898
| 5
| 3
| 25
| 53.52
|
CNCCC(CO)S(=O)(=O)OC=C
|
C=COS(=O)(=O)C(CO)CCNC
| false
|
CCCCC(CC)C(C)(C)CCC
| 209.267
| 49.6193
| -0.5533
| 5
| 2
| 28
| 75.63
|
|
CS(=O)(=O)C(N)=CC(NC=O)=NO
|
CS(=O)(=O)C(N)=CC(=NO)NC=O
| false
|
CCCC(CC)CC(C)C(C)(C)C
| 207.211
| 45.5354
| -1.6352
| 6
| 3
| 22
| 121.85
|
|
ClC1=COC2=C1COC(=C)C(=O)N2
|
C=C1OCc2c(Cl)coc2NC1=O
| false
|
CC1CCC2C(C)CCC2CC1C
|
C=C1OCc2ccoc2NC1=O
| 199.593
| 46.2767
| 1.9154
| 3
| 1
| 19
| 51.47
|
CC1=NC2=C(C1=C)C(Cl)=C(CO)S2
|
C=C1C(C)=Nc2sc(CO)c(Cl)c21
| false
|
CCC1CC2CC(C)C(C)C2C1C
|
C=C1C=Nc2sccc21
| 213.689
| 57.0548
| 3.013
| 3
| 1
| 21
| 32.59
|
CC1=C2C(OC3=CSN=C23)C(=N)N1
|
CC1=C2c3nscc3OC2C(=N)N1
| false
|
CC1CC(C)C2C1CC1CCCC12
|
N=C1NC=C2c3nscc3OC12
| 193.231
| 49.9864
| 1.21557
| 4
| 2
| 20
| 58
|
CC#CC1CC1(C)C=CS(O)(=O)=O
|
CC#CC1CC1(C)C=CS(=O)(=O)O
| false
|
CCCC1CC1(C)CCC(C)(C)C
|
C1CC1
| 200.259
| 50.3526
| 1.4374
| 2
| 1
| 25
| 54.37
|
CC1CC2C(=N1)N(O)C=NS2(=O)=O
|
CC1CC2C(=N1)N(O)C=NS2(=O)=O
| true
|
CC1CC2C(C)CCC(C)(C)C2C1
|
O=S1(=O)N=CNC2=NCCC21
| 203.223
| 46.3393
| -0.3914
| 5
| 1
| 22
| 82.33
|
CCC=COS(=O)(=O)C(=O)CC=C
|
C=CCC(=O)S(=O)(=O)OC=CCC
| false
|
CCCCCC(C)(C)C(C)CCC
| 204.247
| 49.2568
| 1.3592
| 4
| 0
| 25
| 60.44
|
|
CC(N)C1=NC(=C)C=CS(=O)(=O)N1
|
C=C1C=CS(=O)(=O)NC(C(C)N)=N1
| false
|
CC1CCC(C)(C)CC(C(C)C)C1
|
C=C1C=CS(=O)(=O)NC=N1
| 201.251
| 51.4199
| -0.3075
| 4
| 2
| 24
| 84.55
|
N=C1NC2(CCC=C2)CNS1(=O)=O
|
N=C1NC2(C=CCC2)CNS1(=O)=O
| false
|
CC1CC2(CCCC2)CCC1(C)C
|
N=C1NC2(C=CCC2)CNS1(=O)=O
| 201.251
| 48.8899
| -0.46743
| 3
| 3
| 24
| 82.05
|
NC1C2C3NCC1ON(C23)C(N)=S
|
NC(=S)N1OC2CNC3C(C2N)C31
| false
|
CC(C)C1CC2CCC3C(C2C)C13
|
C1NC2C3CC1ONC32
| 200.267
| 50.5415
| -1.8567
| 4
| 3
| 25
| 76.54
|
N=CN1CCCC1C1=CSC(=O)S1
|
N=CN1CCCC1c1csc(=O)s1
| false
|
CCC1CCCC1C1CCC(C)C1
|
O=c1scc(C2CCCN2)s1
| 214.315
| 55.9307
| 1.91377
| 4
| 1
| 23
| 44.16
|
ON1C(=C)CC2CN=CN2NC1=S
|
C=C1CC2CN=CN2NC(=S)N1O
| false
|
CC1CC2CCCC2CC(C)C1C
|
C=C1CC2CN=CN2NC(=S)N1
| 198.251
| 52.1022
| 0.097
| 4
| 2
| 23
| 51.1
|
OC1C2=NSC=C2CC=NNC1=O
|
O=C1NN=CCc2csnc2C1O
| false
|
CC1CCCCC2CCCC2C1C
|
O=C1Cc2nscc2CC=NN1
| 197.219
| 47.4125
| -0.1654
| 5
| 2
| 20
| 74.58
|
CCC1=CCNC2=NSN=C2CC1
|
CCC1=CCNc2nsnc2CC1
| false
|
CCC1CCCC2CCCC2CC1
|
C1=CCNc2nsnc2CC1
| 195.291
| 55.0937
| 2.2326
| 4
| 1
| 26
| 37.81
|
CS(=O)(=O)CC1CN2C3C=CC2C13
|
CS(=O)(=O)CC1CN2C3C=CC2C13
| true
|
CC(C)(C)CC1CC2C3CCC2C13
|
C1=CC2C3CCN2C13
| 199.275
| 50.1128
| -0.1004
| 3
| 0
| 26
| 37.38
|
CC12CC1(O)S(=O)(=O)NC1C(N)C21
|
CC12CC1(O)S(=O)(=O)NC1C(N)C12
| false
|
CC1C2CC(C)(C)C3(C)CC3(C)C12
|
O=S1(=O)NC2CC2C2CC21
| 204.251
| 44.9827
| -1.6563
| 4
| 3
| 25
| 92.42
|
CN1CC2(CC2(C)O)CS(=O)(=O)N1
|
CN1CC2(CC2(C)O)CS(=O)(=O)N1
| true
|
CC1CC(C)(C)CC2(C1)CC2(C)C
|
O=S1(=O)CC2(CC2)CNN1
| 206.267
| 47.2263
| -1.0927
| 4
| 2
| 27
| 69.64
|
CC1CC2=CC1CONC(=S)NC2
|
CC1CC2=CC1CONC(=S)NC2
| true
|
CC1CCCC2CC(CC1)CC2C
|
S=C1NCC2=CC(CC2)CON1
| 198.291
| 55.0424
| 0.9781
| 2
| 2
| 27
| 33.29
|
OCC1=C(OC=CNC=O)C=CS1
|
O=CNC=COc1ccsc1CO
| false
|
CCCCCCC1CCCC1CC
|
c1ccsc1
| 199.231
| 49.2095
| 0.8364
| 4
| 2
| 22
| 58.56
|
CC1=NC2=C(SC=N2)N1OCC#C
|
C#CCOn1c(C)nc2ncsc21
| false
|
CCCCC1C(C)CC2CCCC21
|
c1nc2ncsc2[nH]1
| 193.231
| 50.422
| 0.86302
| 5
| 0
| 20
| 39.94
|
NCC=CCCOS(=O)(=O)C=CN
|
NC=CS(=O)(=O)OCCC=CCN
| false
|
CCCCCCCC(C)(C)CCC
| 206.267
| 51.0106
| -0.3323
| 5
| 2
| 27
| 95.41
|
|
CON1C(CCS1(=O)=O)=C(C)CN
|
CON1C(=C(C)CN)CCS1(=O)=O
| false
|
CCC(C)C1CCC(C)(C)C1CC
|
C=C1CCS(=O)(=O)N1
| 206.267
| 49.0062
| -0.184
| 4
| 1
| 27
| 72.63
|
O=S1(=O)CCC2C=CC3OC2C3O1
|
O=S1(=O)CCC2C=CC3OC2C3O1
| true
|
CC1(C)CCC2CCC3CC2C3C1
|
O=S1(=O)CCC2C=CC3OC2C3O1
| 202.231
| 44.5678
| 0.0585
| 4
| 0
| 23
| 52.6
|
CC1C(O)C2(CC2O)OCS1(=O)=O
|
CC1C(O)C2(CC2O)OCS1(=O)=O
| true
|
CC1C(C)C2(CCC1(C)C)CC2C
|
O=S1(=O)CCC2(CC2)OC1
| 208.235
| 43.6954
| -1.3583
| 5
| 2
| 25
| 83.83
|
OC1CN(CC2=C1NC=C2Cl)N=C
|
C=NN1Cc2c(Cl)c[nH]c2C(O)C1
| false
|
CCC1CC(C)C2CCC(C)C2C1
|
c1cc2c([nH]1)CCNC2
| 199.641
| 50.7215
| 1.1327
| 3
| 2
| 23
| 51.62
|
NC(=N)CCC1=NC2=C(ON=C2)S1
|
N=C(N)CCc1nc2cnoc2s1
| false
|
CC(C)CCC1CC2CCCC2C1
|
c1nc2cnoc2s1
| 196.235
| 49.9161
| 1.15287
| 5
| 2
| 21
| 88.79
|
NCC1NC(C2CN2)C2=C1N=CS2
|
NCC1NC(C2CN2)c2scnc21
| false
|
CCC1CC(C2CC2)C2CCCC12
|
c1nc2c(s1)C(C1CN1)NC2
| 196.279
| 51.5768
| -0.241
| 5
| 3
| 25
| 72.88
|
CC(O)C1=C(C)ON2C=C(Cl)C=C12
|
Cc1on2cc(Cl)cc2c1C(C)O
| false
|
CC1CC2CC(C)C(C(C)C)C2C1
|
c1cc2ccon2c1
| 199.637
| 50.0438
| 2.54742
| 3
| 1
| 23
| 37.78
|
ON1C(=O)SC2=C1C(C#N)C(=C)C2
|
C=C1Cc2sc(=O)n(O)c2C1C#N
| false
|
CCC1C(C)CC2CC(C)C(C)C21
|
C=C1Cc2[nH]c(=O)sc2C1
| 194.215
| 46.9615
| 0.86658
| 5
| 1
| 19
| 66.02
|
NCCC=C1OCC2=NSC(=N)N12
|
N=c1snc2n1C(=CCCN)OC2
| false
|
CCCCC1CCC2CCC(C)C12
|
C=C1OCc2nsc(=N)n21
| 198.251
| 48.6921
| 0.10147
| 6
| 2
| 23
| 76.92
|
CC(C1NC1CC=O)C1=CC=CS1
|
CC(c1cccs1)C1NC1CC=O
| false
|
CCCC1CC1C(C)C1CCCC1
|
c1csc(CC2CN2)c1
| 195.287
| 54.1267
| 1.781
| 3
| 1
| 26
| 39.01
|
CC1=CSC2=C1C1=CC(=N)N=C1O2
|
Cc1csc2oc3c(c12)=CC(=N)N=3
| false
|
CC1CC2CC3CCC(C)C3C2C1
|
N=C1C=c2c(oc3sccc23)=N1
| 190.227
| 51.8007
| 1.19369
| 3
| 1
| 19
| 49.35
|
CC1(N)CC(=O)NC2=C1NSC2=O
|
CC1(N)CC(=O)Nc2c1[nH]sc2=O
| false
|
CC1CC2C(C)CCC2C(C)(C)C1
|
O=C1CCc2[nH]sc(=O)c2N1
| 199.235
| 49.7258
| -0.0475
| 4
| 3
| 22
| 87.98
|
CN1SC(=NO)C2=C1C1CN1CC2
|
Cn1sc(=NO)c2c1C1CN1CC2
| false
|
CCC1CC(C)C2C1CCC1CC12
|
N=c1s[nH]c2c1CCN1CC21
| 197.263
| 48.6575
| 0.2893
| 5
| 1
| 24
| 40.53
|
CNC1=NC2=C(S1)C(C)C(N2)C#N
|
CNc1nc2c(s1)C(C)C(C#N)N2
| false
|
CCC1CC2CC(CC)C(C)C2C1
|
c1nc2c(s1)CCN2
| 194.263
| 53.0994
| 1.60598
| 5
| 2
| 23
| 60.74
|
CC1CC(=C(C)C1C=O)S(C)(=O)=O
|
CC1=C(S(C)(=O)=O)CC(C)C1C=O
| false
|
CCC1C(C)CC(C(C)(C)C)C1C
|
C1=CCCC1
| 202.275
| 50.8788
| 1.1599
| 3
| 0
| 27
| 51.21
|
CC1C(N(C)C(=S)N1C=C)C(C)=C
|
C=CN1C(=S)N(C)C(C(=C)C)C1C
| false
|
CCC1C(C)C(C)C(C(C)C)C1C
|
S=C1NCCN1
| 196.319
| 60.461
| 1.9954
| 1
| 0
| 29
| 6.48
|
OCCNC(=S)NC(=C)CNN=C
|
C=NNCC(=C)NC(=S)NCCO
| false
|
CCCCC(C)CC(C)CCCC
| 202.283
| 57.5139
| -0.8383
| 4
| 4
| 27
| 68.68
|
|
O=S1(=O)C2=CCCC11NC(C2)C=C1
|
O=S1(=O)C2=CCCC13C=CC(C2)N3
| false
|
CC1(C)C2CCCC13CCC(C2)C3
|
O=S1(=O)C2=CCCC13C=CC(C2)N3
| 197.259
| 49.6485
| 0.7069
| 3
| 1
| 24
| 46.17
|
CCCC(=O)N1NCC2=C1SN=N2
|
CCCC(=O)N1NCc2nnsc21
| false
|
CCCC(C)C1CCC2CCCC21
|
C1NNc2snnc21
| 198.251
| 49.1427
| 0.6894
| 5
| 1
| 23
| 58.12
|
CN1N=CCCC(O)CNS1(=O)=O
|
CN1N=CCCC(O)CNS1(=O)=O
| true
|
CC1CCCCC(C)C(C)(C)CC1
|
O=S1(=O)NCCCCC=NN1
| 207.255
| 48.4183
| -1.1069
| 4
| 2
| 26
| 82
|
CNC1C(CN)=CC2=C1C(Cl)=CN2
|
CNC1C(CN)=Cc2[nH]cc(Cl)c21
| false
|
CCC1CC2CCC(C)C2C1CC
|
C1=Cc2[nH]ccc2C1
| 197.669
| 54.6348
| 1.2843
| 2
| 3
| 25
| 53.84
|
COC1=C2C(NN1)=NC1=C2SC=N1
|
COc1[nH][nH]c2nc3ncsc3c1-2
| false
|
CCC1CCC2CC3CCCC3C12
|
c1nc2nc3[nH][nH]cc-3c2s1
| 194.219
| 49.2904
| 1.4609
| 4
| 2
| 19
| 66.59
|
CN1C(C)=C(OC(C)=O)C(Cl)=C1N
|
CC(=O)Oc1c(Cl)c(N)n(C)c1C
| false
|
CC(C)CC1C(C)C(C)C(C)C1C
|
c1cc[nH]c1
| 202.641
| 50.8814
| 1.49442
| 4
| 1
| 24
| 57.25
|
CNC1CC11N=CN(C=O)S1(=O)=O
|
CNC1CC12N=CN(C=O)S2(=O)=O
| false
|
CCC1CCC2(CC2CC)C1(C)C
|
O=S1(=O)NC=NC12CC2
| 203.223
| 45.5105
| -1.4955
| 5
| 1
| 22
| 78.84
|
COC1=CNOC=CC2=CC=C1S2
|
COC1=CNOC=Cc2ccc1s2
| false
|
CCC1CCCCCC2CCC1C2
|
C1=Cc2ccc(s2)C=CON1
| 195.243
| 52.5597
| 2.1984
| 4
| 1
| 22
| 30.49
|
N=C1OC2=CSC=C2CN1C1CC1
|
N=C1Oc2cscc2CN1C1CC1
| false
|
CC1CC2CCCC2CC1C1CC1
|
N=C1Oc2cscc2CN1C1CC1
| 194.259
| 51.2387
| 2.03967
| 3
| 1
| 23
| 36.32
|
C1CN=C2OCC3=CSC=C3N2N1
|
c1scc2c1COC1=NCCNN12
| false
|
C1CCC2C(C1)CCC1CCCC12
|
c1scc2c1COC1=NCCNN12
| 195.247
| 51.8917
| 0.9589
| 5
| 1
| 22
| 36.86
|
CC(C)C1=CSC(=N1)C(=O)C(C)=C
|
C=C(C)C(=O)c1nc(C(C)C)cs1
| false
|
CC(C)C1CCC(C(C)C(C)C)C1
|
c1cscn1
| 195.287
| 55.3475
| 3.0253
| 3
| 0
| 26
| 29.96
|
CC(O)C1=C2C=CS(=O)(=O)C2CC1
|
CC(O)C1=C2C=CS(=O)(=O)C2CC1
| true
|
CC(C)C1CCC2C1CCC2(C)C
|
O=S1(=O)C=CC2=CCCC21
| 200.259
| 49.7886
| 0.7683
| 3
| 1
| 25
| 54.37
|
CC(=CCN)C1=C(N)SC=C1C#C
|
C#Cc1csc(N)c1C(C)=CCN
| false
|
CCCC(C)C1C(C)CCC1CC
|
c1ccsc1
| 192.287
| 59.3718
| 1.6736
| 3
| 2
| 25
| 52.04
|
CNC1C2CCC2N2C=C(Cl)C=C12
|
CNC1c2cc(Cl)cn2C2CCC12
| false
|
CCC1C2CCC2C2CC(C)CC12
|
c1cc2n(c1)C1CCC1C2
| 196.681
| 53.0037
| 2.3667
| 2
| 1
| 26
| 16.96
|
O=S1(=O)CC2=C(CN1)CNN=CC2
|
O=S1(=O)CC2=C(CNN=CC2)CN1
| false
|
CC1(C)CCC2CCCCCC2C1
|
O=S1(=O)CC2=C(CNN=CC2)CN1
| 201.251
| 49.9272
| -0.8049
| 4
| 2
| 24
| 70.56
|
OC12CCS(=O)(=O)C3OC1CNC23
|
O=S1(=O)CCC2(O)C3CNC2C1O3
| false
|
CC1(C)CCC2(C)C3CCC2C1C3
|
O=S1(=O)CCC2C3CNC2C1O3
| 205.235
| 43.8053
| -1.7673
| 5
| 2
| 24
| 75.63
|
CC(O)C1CS(=O)(=O)N1CCC=C
|
C=CCCN1C(C(C)O)CS1(=O)=O
| false
|
CCCCC1C(C(C)C)CC1(C)C
|
O=S1(=O)CCN1
| 205.279
| 50.7756
| -0.0427
| 3
| 1
| 28
| 57.61
|
CC#CC(O)(C1CCN1)S(O)(=O)=O
|
CC#CC(O)(C1CCN1)S(=O)(=O)O
| false
|
CCCC(C)(C1CCC1)C(C)(C)C
|
C1CNC1
| 205.235
| 46.3561
| -1.052
| 4
| 3
| 24
| 86.63
|
CC1=NC=C(Cl)C(C2CCO2)=C1C
|
Cc1ncc(Cl)c(C2CCO2)c1C
| false
|
CC1CCC(C)C(C2CCC2)C1C
|
c1cc(C2CCO2)ccn1
| 197.665
| 52.031
| 2.81324
| 2
| 0
| 25
| 22.12
|
CCC(C)CC=C1CNS(=O)(=O)N1
|
CCC(C)CC=C1CNS(=O)(=O)N1
| true
|
CCC(C)CCC1CCC(C)(C)C1
|
C=C1CNS(=O)(=O)N1
| 204.295
| 52.2132
| 0.7441
| 2
| 2
| 29
| 58.2
|
CC(=C)OC1=C(Cl)C(=NN1)C1CC1
|
C=C(C)Oc1[nH]nc(C2CC2)c1Cl
| false
|
CC(C)CC1CCC(C2CC2)C1C
|
c1cc(C2CC2)n[nH]1
| 198.653
| 51.0147
| 2.8529
| 2
| 1
| 24
| 37.91
|
NCC12CC(C1N=CN2)S(O)(=O)=O
|
NCC12CC(S(=O)(=O)O)C1N=CN2
| false
|
CCC12CCCC1C(C(C)(C)C)C2
|
C1=NC2CCC2N1
| 205.239
| 47.1547
| -1.6559
| 5
| 3
| 24
| 104.78
|
NC1=C(N2NC(=O)C=C2)C(O)=CS1
|
Nc1scc(O)c1-n1ccc(=O)[nH]1
| false
|
CC1CCC(C2C(C)CCC2C)C1
|
O=c1ccn(-c2ccsc2)[nH]1
| 197.219
| 50.3439
| 0.5149
| 5
| 3
| 20
| 84.04
|
NC(=S)NC(CC#C)C=CCC#C
|
C#CCC=CC(CC#C)NC(N)=S
| false
|
CCCCCC(CCC)CC(C)C
| 192.287
| 59.7491
| 0.791
| 1
| 2
| 25
| 38.05
|
|
OC1CCCCS(=O)(=O)C1OC=O
|
O=COC1C(O)CCCCS1(=O)=O
| false
|
CCCC1C(C)CCCCC1(C)C
|
O=S1(=O)CCCCCC1
| 208.235
| 44.5816
| -0.5549
| 5
| 1
| 25
| 80.67
|
NC(=S)N1NC2C3CNC2(C#N)C13
|
N#CC12NCC3C1NN(C(N)=S)C32
| false
|
CCC12CCC3C1CC(C(C)C)C32
|
C1NC2C3NNC2C13
| 195.251
| 49.1728
| -1.71722
| 4
| 3
| 22
| 77.11
|
OC1CC(COC2=CSC=C2)C1O
|
OC1CC(COc2ccsc2)C1O
| false
|
CC1CC(CCC2CCCC2)C1C
|
c1cc(OCC2CCC2)cs1
| 200.259
| 49.9346
| 0.8686
| 4
| 2
| 25
| 49.69
|
C=NN1C2=C(CS1(=O)=O)C(=O)C=N2
|
C=NN1C2=C(CS1(=O)=O)C(=O)C=N2
| true
|
CCC1C2CCC(C)C2CC1(C)C
|
O=C1C=NC2=C1CS(=O)(=O)N2
| 199.191
| 45.6998
| -0.8875
| 5
| 0
| 18
| 79.17
|
C=NN1CCC2CC(=O)N2NC1=S
|
C=NN1CCC2CC(=O)N2NC1=S
| true
|
CCC1CCC2CC(C)C2CC1C
|
O=C1CC2CCNC(=S)NN12
| 198.251
| 51.8567
| -0.3019
| 3
| 1
| 23
| 47.94
|
CS(=O)(=O)C1OC2CNN=CC1O2
|
CS(=O)(=O)C1OC2CNN=CC1O2
| true
|
CC(C)(C)C1CC2CCCCC1C2
|
C1=NNCC2OCC1O2
| 206.223
| 44.8725
| -1.3124
| 6
| 1
| 23
| 76.99
|
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