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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OCCC1OC2C(O1)=CCS2(=O)=O
|
O=S1(=O)CC=C2OC(CCO)OC21
| false
|
CCCC1CC2CCC(C)(C)C2C1
|
O=S1(=O)CC=C2OCOC21
| 206.219
| 43.3186
| -0.6199
| 5
| 1
| 23
| 72.83
|
CC(N)CC1=CC2=NCCON2S1
|
CC(N)CC1=CC2=NCCON2S1
| true
|
CC(C)CC1CC2CCCCC2C1
|
C1=CC2=NCCON2S1
| 199.279
| 54.0334
| 0.9151
| 5
| 1
| 26
| 50.85
|
CCCC1(CC#N)NC(=S)NC1C
|
CCCC1(CC#N)NC(=S)NC1C
| true
|
CCCC1(CCC)CC(C)CC1C
|
S=C1NCCN1
| 197.307
| 56.2004
| 1.30518
| 2
| 2
| 28
| 47.85
|
CC=C(C)NS(=O)(=O)CN(C)N=C
|
C=NN(C)CS(=O)(=O)NC(C)=CC
| false
|
CCC(C)CC(C)(C)CC(C)CC
| 205.283
| 53.6655
| 0.3344
| 4
| 1
| 28
| 61.77
|
|
CC1(CO)CCCC2=C1C=C(O)S2
|
CC1(CO)CCCc2sc(O)cc21
| false
|
CCC1(C)CCCC2CC(C)CC21
|
c1cc2c(s1)CCCC2
| 198.287
| 53.3596
| 2.04
| 3
| 2
| 27
| 40.46
|
CCNC(=S)NC(C=C)C1CCO1
|
C=CC(NC(=S)NCC)C1CCO1
| false
|
CCCC(C)CC(CC)C1CCC1
|
C1COC1
| 200.307
| 57.7524
| 0.8139
| 2
| 2
| 29
| 33.29
|
CC12CC1C=C1C3=CSC=C3N=C21
|
CC12CC1C=C1C2=Nc2cscc21
| false
|
CC12CC1CC1C3CCCC3CC12
|
C1=C2C(=Nc3cscc32)C2CC12
| 187.267
| 55.605
| 3.2574
| 2
| 0
| 22
| 12.36
|
CC1=CN2N(C=C1)C(O)=C(Cl)C2=O
|
Cc1ccn2c(O)c(Cl)c(=O)n2c1
| false
|
CC1CCC2C(C)C(C)C(C)C2C1
|
O=c1ccn2ccccn12
| 198.609
| 48.5278
| 1.06642
| 4
| 1
| 20
| 46.12
|
CNS(=O)(=O)C1OC1C(=O)N(C)N
|
CNS(=O)(=O)C1OC1C(=O)N(C)N
| true
|
CCC(C)(C)C1CC1C(C)C(C)C
|
C1CO1
| 209.227
| 43.5979
| -2.4074
| 5
| 2
| 24
| 105.03
|
CON=C(NC=C)S(=O)(=O)NC=O
|
C=CNC(=NOC)S(=O)(=O)NC=O
| false
|
CCCC(CCC)C(C)(C)CCC
| 207.211
| 45.8962
| -1.2873
| 5
| 2
| 22
| 96.86
|
|
NN1C=CC(C1=N)C1=CC(N)=CS1
|
N=C1C(c2cc(N)cs2)C=CN1N
| false
|
CC1CCC(C2CCC(C)C2C)C1
|
N=C1NC=CC1c1cccs1
| 194.263
| 54.3655
| 1.09417
| 4
| 3
| 23
| 79.13
|
NC(=S)N(O)C1=C(N)N2CCC2=C1
|
NC(=S)N(O)c1cc2n(c1N)CC2
| false
|
CC(C)C(C)C1CC2CCC2C1C
|
c1cc2n(c1)CC2
| 198.251
| 53.5993
| 0.0656
| 4
| 3
| 23
| 80.44
|
CCC1N=CNN=CS(=O)(=O)C1C
|
CCC1N=CNN=CS(=O)(=O)C1C
| true
|
CCC1CCCCCC(C)(C)C1C
|
O=S1(=O)C=NNC=NCC1
| 203.267
| 52.5805
| 0.1431
| 5
| 1
| 26
| 70.89
|
O=CN1C2C(NCS2(=O)=O)=CC1=O
|
O=CN1C(=O)C=C2NCS(=O)(=O)C21
| false
|
CCC1C(C)CC2CCC(C)(C)C21
|
O=C1C=C2NCS(=O)(=O)C2N1
| 202.191
| 41.7035
| -1.8295
| 5
| 1
| 19
| 83.55
|
CCCC=C1CCC2=NSC(=O)N12
|
CCCC=C1CCc2nsc(=O)n21
| false
|
CCCCC1CCC2CCC(C)C12
|
C=C1CCc2nsc(=O)n21
| 196.275
| 53.876
| 1.892
| 4
| 0
| 25
| 34.89
|
CCN1CC11CC2COC2S1(=O)=O
|
CCN1CC12CC1COC1S2(=O)=O
| false
|
CCC1CC12CC1CCC1C2(C)C
|
O=S1(=O)C2OCC2CC12CN2
| 203.263
| 46.7448
| -0.1908
| 4
| 0
| 26
| 46.38
|
CC1=C(NSC1=N)C(O)CC1CN1
|
Cc1c(C(O)CC2CN2)[nH]sc1=N
| false
|
CC1CCC(C(C)CC2CC2)C1C
|
N=c1cc(CCC2CN2)[nH]s1
| 199.279
| 50.6289
| 0.25939
| 4
| 4
| 26
| 81.81
|
COCS(=O)(=O)C(O)CCC1CC1
|
COCS(=O)(=O)C(O)CCC1CC1
| true
|
CCCC(C)(C)C(C)CCC1CC1
|
C1CC1
| 208.279
| 48.7606
| 0.5137
| 4
| 1
| 29
| 63.6
|
NC1=NC2=C(S1)C1CC(O2)C1CO
|
Nc1nc2c(s1)C1CC(O2)C1CO
| false
|
CCC1C2CC3CC(C)CC3C1C2
|
c1nc2c(s1)C1CC(C1)O2
| 198.247
| 48.8762
| 0.5821
| 5
| 2
| 23
| 68.37
|
CC(=O)NCS(=O)(=O)CNC(N)=O
|
CC(=O)NCS(=O)(=O)CNC(N)=O
| true
|
CC(C)CCC(C)(C)CCC(C)C
| 209.227
| 45.1896
| -1.8794
| 4
| 3
| 24
| 118.36
|
|
C=CCC#CCN=C1NSC(=O)N1
|
C=CCC#CCN=c1[nH]sc(=O)[nH]1
| false
|
CCCCCCCC1CCC(C)C1
|
N=c1[nH]sc(=O)[nH]1
| 195.247
| 52.3104
| 0.2447
| 3
| 2
| 22
| 61.01
|
CC1C=C(C)C(O)C2NC(=S)NC12
|
CC1=CC(C)C2NC(=S)NC2C1O
| false
|
CC1CC2C(C)CC(C)C(C)C2C1
|
S=C1NC2CC=CCC2N1
| 198.291
| 55.3732
| 0.1582
| 2
| 3
| 27
| 44.29
|
CC(C)(N)C12CS(=O)(=O)OCC1N2
|
CC(C)(N)C12CS(=O)(=O)OCC1N2
| true
|
CC1(C)CCC2CC2(C(C)(C)C)C1
|
O=S1(=O)CC2NC2CO1
| 206.267
| 47.6599
| -1.2057
| 5
| 2
| 27
| 91.33
|
CCNC1COC2CNS(=O)(=O)C12
|
CCNC1COC2CNS(=O)(=O)C12
| true
|
CCCC1CCC2CCC(C)(C)C12
|
O=S1(=O)NCC2OCCC21
| 206.267
| 47.9152
| -1.3351
| 4
| 2
| 27
| 67.43
|
CC(O)C(C)(C)N(C)C1=NC=NS1
|
CC(O)C(C)(C)N(C)c1ncns1
| false
|
CC(C)C(C)(C)C(C)C1CCCC1
|
c1ncsn1
| 201.295
| 54.0718
| 1.1337
| 5
| 1
| 28
| 49.25
|
CC=C1C2CCC(OS2(=O)=O)C1=C
|
C=C1C(=CC)C2CCC1OS2(=O)=O
| false
|
CCC1C(C)C2CCC1C(C)(C)C2
|
C=C1C(=C)C2CCC1OS2(=O)=O
| 200.259
| 49.7118
| 1.3799
| 3
| 0
| 25
| 43.37
|
CCCC1=C(Cl)C=C(Cl)C=C1C=O
|
CCCc1c(Cl)cc(Cl)cc1C=O
| false
|
CCCC1C(C)CC(C)CC1CC
|
c1ccccc1
| 217.095
| 55.8445
| 3.7584
| 1
| 0
| 23
| 17.07
|
COC(C)C(=C)NS(=O)(=O)CC=O
|
C=C(NS(=O)(=O)CC=O)C(C)OC
| false
|
CCCC(C)(C)CC(C)C(C)CC
| 207.251
| 48.5975
| -0.3467
| 4
| 1
| 26
| 72.47
|
|
CC1=CC2CCC1(CO2)S(C)(=O)=O
|
CC1=CC2CCC1(S(C)(=O)=O)CO2
| false
|
CC1CC2CCC1(C(C)(C)C)CC2
|
C1=CC2CCC1CO2
| 202.275
| 50.3058
| 0.9087
| 3
| 0
| 27
| 43.37
|
CC(C=O)=C(C)N(N=CN)C(N)=S
|
CC(C=O)=C(C)N(N=CN)C(N)=S
| true
|
CCCC(C(C)C)C(C)C(C)CC
| 200.267
| 55.7418
| -0.0732
| 3
| 2
| 25
| 84.71
|
|
CN(C)C1=C(N)C(Cl)=CN(C)C1=N
|
CN(C)c1c(N)c(Cl)cn(C)c1=N
| false
|
CC(C)C1C(C)C(C)CC(C)C1C
|
N=c1cccc[nH]1
| 200.673
| 55.0171
| 0.80617
| 4
| 2
| 26
| 58.04
|
CCC(=NO)C1=C(N)CS(=O)(=O)O1
|
CCC(=NO)C1=C(N)CS(=O)(=O)O1
| true
|
CCC(CC)C1CC(C)(C)CC1C
|
O=S1(=O)CC=CO1
| 206.223
| 45.5977
| -0.2431
| 6
| 2
| 23
| 101.98
|
CC1N(C)NC=NC2=C1SC=C2O
|
CC1c2scc(O)c2N=CNN1C
| false
|
CC1CCCC2C(C)CCC2C1C
|
C1=Nc2ccsc2CNN1
| 197.263
| 53.4495
| 1.6245
| 5
| 2
| 24
| 47.86
|
CCCNN=C1NC(=S)NCC1=C
|
C=C1CNC(=S)NC1=NNCCC
| false
|
CCCCCC1CC(C)CCC1C
|
C=C1CNC(=S)NC1=N
| 198.295
| 58.6051
| 0.3334
| 3
| 3
| 27
| 48.45
|
CC1=CSC(C=C2CNC(=S)N2)=N1
|
Cc1csc(C=C2CNC(=S)N2)n1
| false
|
CC1CCC(CC2CCC(C)C2)C1
|
S=C1NCC(=Cc2nccs2)N1
| 211.315
| 58.5644
| 1.27012
| 3
| 2
| 22
| 36.95
|
OC12CN3C1S(=O)(=O)NC2C3C=O
|
O=CC1C2NS(=O)(=O)C3N1CC23O
| false
|
CCC1C2CC3(C)C1CC(C)(C)C23
|
O=S1(=O)NC2CN3CC2C31
| 204.207
| 41.1393
| -2.7581
| 5
| 2
| 21
| 86.71
|
CCN(NC(N)=S)C(=O)C(O)C=C
|
C=CC(O)C(=O)N(CC)NC(N)=S
| false
|
CCC(C)C(C)C(CC)CC(C)C
| 203.267
| 53.5119
| -0.87
| 3
| 3
| 26
| 78.59
|
|
CC1CC(O)C=CC2=CSC=C2N1
|
CC1CC(O)C=Cc2cscc2N1
| false
|
CC1CCC2CCCC2CC(C)C1
|
C1=Cc2cscc2NCCC1
| 195.287
| 57.0615
| 2.3263
| 3
| 2
| 26
| 32.26
|
O=CCCCC1C(OS1(=O)=O)C=O
|
O=CCCCC1C(C=O)OS1(=O)=O
| false
|
CCCCCC1C(CC)CC1(C)C
|
O=S1(=O)CCO1
| 206.219
| 43.5598
| -0.3483
| 5
| 0
| 23
| 77.51
|
COCCC1=C(C)C(SN1)=NN=C
|
C=NN=c1s[nH]c(CCOC)c1C
| false
|
CCCCC1CCC(CCC)C1C
|
N=c1cc[nH]s1
| 199.279
| 54.0987
| 1.08982
| 4
| 1
| 26
| 49.74
|
CC1CC11COC=NN1C(=S)NN
|
CC1CC12COC=NN2C(=S)NN
| false
|
CCC(C)C1CCCCC12CC2C
|
C1=NNC2(CC2)CO1
| 200.267
| 52.7161
| -0.2113
| 4
| 2
| 25
| 62.88
|
CC1CN2CC(=O)N(CC12)C(N)=S
|
CC1CN2CC(=O)N(C(N)=S)CC12
| false
|
CC(C)C1CC2C(C)CC2CC1C
|
O=C1CN2CCC2CN1
| 199.279
| 53.0234
| -0.6075
| 3
| 1
| 26
| 49.57
|
CCC1CC(C1)C1=C(C)SC(N)=C1
|
CCC1CC(c2cc(N)sc2C)C1
| false
|
CCC1CC(C2CC(C)CC2C)C1
|
c1cc(C2CCC2)cs1
| 195.331
| 59.2244
| 3.54232
| 2
| 1
| 30
| 26.02
|
CC1OCC2(O)CS(=O)(=O)CNC12
|
CC1OCC2(O)CS(=O)(=O)CNC12
| true
|
CC1CCC2(C)CC(C)(C)CCC12
|
O=S1(=O)CNC2COCC2C1
| 207.251
| 45.9413
| -1.5197
| 5
| 2
| 26
| 75.63
|
CC#CC1CC1C(O)C1=NC=CS1
|
CC#CC1CC1C(O)c1nccs1
| false
|
CCCC1CC1C(C)C1CCCC1
|
c1csc(CC2CC2)n1
| 193.271
| 52.1208
| 1.8359
| 3
| 1
| 24
| 33.12
|
CC(O)C1=CC=NC2=C1SN=C2N
|
CC(O)c1ccnc2c(N)nsc12
| false
|
CC(C)C1CCCC2C(C)CCC12
|
c1cnc2cnsc2c1
| 195.247
| 52.4612
| 1.3268
| 5
| 2
| 22
| 72.03
|
CC1C(CN1CS(N)(=O)=O)C(N)=O
|
CC1C(C(N)=O)CN1CS(N)(=O)=O
| false
|
CC(C)C1CC(CC(C)(C)C)C1C
|
C1CNC1
| 207.255
| 46.8266
| -1.962
| 4
| 2
| 26
| 106.49
|
C=CC1=CC2C(OC3=NSN=C23)=C1
|
C=CC1=CC2C(=C1)Oc1nsnc12
| false
|
CCC1CC2CC3CCCC3C2C1
|
C1=CC2C(=C1)Oc1nsnc12
| 190.227
| 49.641
| 2.024
| 4
| 0
| 19
| 35.01
|
CC1=C2C3CCN3CCC2=C(O)S1
|
Cc1sc(O)c2c1C1CCN1CC2
| false
|
CC1CC(C)C2C1CCC1CCC12
|
c1scc2c1CCN1CCC21
| 195.287
| 53.3558
| 2.06502
| 3
| 1
| 26
| 23.47
|
CC1(O)CC1CN1CCCS1(=O)=O
|
CC1(O)CC1CN1CCCS1(=O)=O
| true
|
CC1(C)CCCC1CC1CC1(C)C
|
O=S1(=O)CCCN1CC1CC1
| 205.279
| 48.7076
| -0.2072
| 3
| 1
| 28
| 57.61
|
O=C1CNCCC23CC12NC(=S)N3
|
O=C1CNCCC23CC12NC(=S)N3
| true
|
CC1CC23CCCCC(C)C2(C1)C3
|
O=C1CNCCC23CC12NC(=S)N3
| 197.263
| 51.4421
| -1.0922
| 3
| 3
| 24
| 53.16
|
OC1CCC=CC2=C(SN=C12)C#C
|
C#Cc1snc2c1C=CCCC2O
| false
|
CCC1CCC2C(C)CCCCC12
|
C1=Cc2csnc2CCC1
| 191.255
| 53.2768
| 1.9648
| 3
| 1
| 22
| 33.12
|
CC1=COC(=N1)C1=CC(Cl)=CN=N1
|
Cc1coc(-c2cc(Cl)cnn2)n1
| false
|
CC1CCCC(C2CCC(C)C2)C1
|
c1cnnc(-c2ncco2)c1
| 195.609
| 47.276
| 2.09342
| 4
| 0
| 19
| 51.81
|
ClC1=C(CNN=C)C=CC=NC1=O
|
C=NNCc1cccnc(=O)c1Cl
| false
|
CCCCC1CCCCC(C)C1C
|
O=c1cccccn1
| 197.625
| 51.9057
| 0.8004
| 4
| 1
| 21
| 54.35
|
CC(CS(C)(=O)=O)C=C(C)C(N)=O
|
CC(=CC(C)CS(C)(=O)=O)C(N)=O
| false
|
CC(CC(C)C(C)C)CC(C)(C)C
| 205.279
| 51.8262
| 0.0987
| 3
| 1
| 28
| 77.23
|
|
CC1C(O)C2N(C)C(=S)N(O)C12C
|
CC1C(O)C2N(C)C(=S)N(O)C12C
| true
|
CC1C(C)C2C(C)C(C)C2(C)C1C
|
S=C1NC2CCC2N1
| 202.279
| 51.3503
| 0.0458
| 3
| 2
| 27
| 46.94
|
CN1ON2N(C1=S)C(C)=C(C)C2=O
|
Cc1c(C)n2c(=S)n(C)on2c1=O
| false
|
CC1CC2C(C)C(C)C(C)C2C1C
|
O=c1ccn2c(=S)[nH]on12
| 199.235
| 48.661
| 0.67683
| 6
| 0
| 22
| 43.96
|
NCS(=O)(=O)N1OCCC2(N)CC12
|
NCS(=O)(=O)N1OCCC2(N)CC12
| true
|
CCC(C)(C)C1CCCC2(C)CC12
|
C1CC2CC2NO1
| 207.255
| 45.7056
| -1.6605
| 5
| 2
| 26
| 98.65
|
CC12CN(C1)CC1OC1S(=O)(=O)C2
|
CC12CN(CC3OC3S(=O)(=O)C1)C2
| false
|
CC12CC(CC3CC3C(C)(C)C1)C2
|
O=S1(=O)CC2CN(C2)CC2OC21
| 203.263
| 46.9948
| -0.5384
| 4
| 0
| 26
| 49.91
|
NN1N=C(CN2CC2)C2=C1SC=C2
|
Nn1nc(CN2CC2)c2ccsc21
| false
|
CC1CC(CC2CC2)C2CCCC12
|
c1cc2c(CN3CC3)n[nH]c2s1
| 194.263
| 53.0374
| 0.6272
| 5
| 1
| 23
| 46.85
|
NC1=CS(=O)(=O)NC(=O)C2(CO2)C1
|
NC1=CS(=O)(=O)NC(=O)C2(CO2)C1
| true
|
CC1CC(C)(C)CC(C)C2(CC2)C1
|
O=C1NS(=O)(=O)C=CCC12CO2
| 204.207
| 42.6329
| -1.5948
| 5
| 2
| 21
| 101.79
|
CNC1CC(OC)C2=C1SC(=O)S2
|
CNC1CC(OC)c2sc(=O)sc21
| false
|
CCC1CC(CC)C2CC(C)CC12
|
O=c1sc2c(s1)CCC2
| 217.315
| 54.6337
| 1.5215
| 5
| 1
| 24
| 38.33
|
CN1CC2C3N2CC(CS3(=O)=O)C1
|
CN1CC2CN3C(C1)C3S(=O)(=O)C2
| false
|
CC1CC2CC3C(C1)C3C(C)(C)C2
|
O=S1(=O)CC2CNCC3C1N3C2
| 202.279
| 49.0558
| -1.0133
| 4
| 0
| 27
| 40.39
|
CC1=CSN=C1S(=O)(=O)CN1CC1
|
Cc1csnc1S(=O)(=O)CN1CC1
| false
|
CC1CCCC1C(C)(C)CC1CC1
|
O=S(=O)(CN1CC1)c1ccsn1
| 218.303
| 50.4768
| 0.49832
| 5
| 0
| 23
| 50.04
|
CC(NC1=C2COC2=C(N)S1)C#N
|
CC(C#N)Nc1sc(N)c2c1CO2
| false
|
CCC(C)CC1CC(C)C2CCC12
|
c1scc2c1CO2
| 195.247
| 51.7611
| 1.54668
| 5
| 2
| 22
| 71.07
|
NC1CCN2C(=S)NC(=C)C12CO
|
C=C1NC(=S)N2CCC(N)C12CO
| false
|
CCC12C(C)CCC1C(C)CC2C
|
C=C1NC(=S)N2CCCC12
| 199.279
| 53.9889
| -0.8477
| 3
| 3
| 26
| 61.52
|
CC(C1CN1)N1C=C(Cl)C(C)=C1N
|
Cc1c(Cl)cn(C(C)C2CN2)c1N
| false
|
CC1CC(C(C)C2CC2)C(C)C1C
|
c1ccn(CC2CN2)c1
| 199.685
| 55.0931
| 1.56492
| 3
| 2
| 27
| 52.89
|
OC12CC3CC=CC(C1)C3S2(=O)=O
|
O=S1(=O)C2C3C=CCC2CC1(O)C3
| false
|
CC12CC3CCCC(C1)C3C2(C)C
|
O=S1(=O)C2CC3C=CCC(C2)C31
| 200.259
| 47.6286
| 0.4581
| 3
| 1
| 25
| 54.37
|
CC(C)CC1NCCC2=C1SN=N2
|
CC(C)CC1NCCc2nnsc21
| false
|
CC(C)CC1CCCC2CCCC21
|
C1Cc2nnsc2CN1
| 197.307
| 53.8117
| 1.771
| 4
| 1
| 28
| 37.81
|
CC12CC1CC(N)C=NNC(=S)N2
|
CC12CC1CC(N)C=NNC(=S)N2
| true
|
CC1CCCC(C)CC2(C)CC2C1
|
S=C1NN=CCCC2CC2N1
| 198.295
| 56.4658
| -0.0541
| 3
| 3
| 27
| 62.44
|
C=C1CCC(NS(=O)(=O)C2CO2)=N1
|
C=C1CCC(NS(=O)(=O)C2CO2)=N1
| true
|
CC1CCC(CC(C)(C)C2CC2)C1
|
C=C1CCC(NS(=O)(=O)C2CO2)=N1
| 202.235
| 47.6045
| -0.0319
| 4
| 1
| 23
| 71.06
|
O=S1(=O)CC(C2CNC2)N1CC#N
|
N#CCN1C(C2CNC2)CS1(=O)=O
| false
|
CCCC1C(C2CCC2)CC1(C)C
|
O=S1(=O)CC(C2CNC2)N1
| 201.251
| 46.2535
| -1.25662
| 4
| 1
| 24
| 73.2
|
CC(NC1=CSN=N1)C(C)(O)C=C
|
C=CC(C)(O)C(C)Nc1csnn1
| false
|
CCC(C)(C)C(C)CC1CCCC1
|
c1csnn1
| 199.279
| 53.8145
| 1.2755
| 5
| 2
| 26
| 58.04
|
CC1CCOC2=C(C=NS2)N=CN1
|
CC1CCOc2sncc2N=CN1
| false
|
CC1CCCC2CCCC2CCC1
|
C1=Nc2cnsc2OCCCN1
| 197.263
| 52.9757
| 1.5635
| 5
| 1
| 24
| 46.51
|
NC1C(O)C2=C1C=C(Cl)C=CC2=N
|
N=c1ccc(Cl)cc2c1C(O)C2N
| false
|
CC1CCC(C)C2C(C)C(C)C2C1
|
N=c1ccccc2c1CC2
| 196.637
| 49.1949
| 0.86627
| 3
| 3
| 22
| 70.1
|
CCC#CC(C)N1NC=C(Cl)C1=N
|
CCC#CC(C)n1[nH]cc(Cl)c1=N
| false
|
CCCCC(C)C1CCC(C)C1C
|
N=c1cc[nH][nH]1
| 197.669
| 52.4254
| 1.92347
| 2
| 2
| 25
| 44.57
|
CC(C(N)=O)C(=C)N(C)S(N)(=O)=O
|
C=C(C(C)C(N)=O)N(C)S(N)(=O)=O
| false
|
CC(C)C(C)C(C)C(C)C(C)(C)C
| 207.255
| 48.3686
| -1.2432
| 3
| 2
| 26
| 106.49
|
|
COC1OC=NOCC2=C1SC=N2
|
COC1OC=NOCc2ncsc21
| false
|
CCC1CCCCCC2CCCC12
|
C1=NOCc2ncsc2CO1
| 200.219
| 46.23
| 1.2782
| 6
| 0
| 21
| 52.94
|
NC1=CC(N)=C(S1)C(CC#N)C#N
|
N#CCC(C#N)c1sc(N)cc1N
| false
|
CCCC(CC)C1CC(C)CC1C
|
c1ccsc1
| 192.247
| 51.7278
| 1.43336
| 5
| 2
| 21
| 99.62
|
NCC1=CSC=C1C1=NOCCC1
|
NCc1cscc1C1=NOCCC1
| false
|
CCC1CCCC1C1CCCCC1
|
c1cc(C2=NOCCC2)cs1
| 196.275
| 53.9334
| 1.7213
| 4
| 1
| 25
| 47.61
|
CCC1=NC2=C(S1)N=C(CC#N)O2
|
CCc1nc2oc(CC#N)nc2s1
| false
|
CCCC1CC2CC(CC)CC2C1
|
c1nc2scnc2o1
| 193.231
| 48.376
| 1.91278
| 5
| 0
| 20
| 62.71
|
CC1ON(C)S(=O)(=O)C=CC11CC1
|
CC1ON(C)S(=O)(=O)C=CC12CC2
| false
|
CC1CC(C)C2(CCC1(C)C)CC2
|
O=S1(=O)C=CC2(CC2)CON1
| 203.263
| 48.0368
| 0.8756
| 3
| 0
| 26
| 46.61
|
CC(CN)=CC1=NN=C(OC=C)S1
|
C=COc1nnc(C=C(C)CN)s1
| false
|
CCCC1CCC(CC(C)CC)C1
|
c1nncs1
| 197.263
| 53.4394
| 1.4224
| 5
| 1
| 24
| 61.03
|
NCC(C=C)=CC1=C(Cl)C=C(O)O1
|
C=CC(=Cc1oc(O)cc1Cl)CN
| false
|
CCC(CC)CC1CC(C)CC1C
|
c1ccoc1
| 199.637
| 52.6112
| 2.1667
| 3
| 2
| 23
| 59.39
|
ClC1=C2OC=C1NCCNCC#C2
|
Clc1c2coc1C#CCNCCN2
| false
|
CC1C2CCCCCCCC1CC2
|
C1#Cc2cc(co2)NCCNC1
| 196.637
| 51.9554
| 1.2996
| 3
| 2
| 22
| 37.2
|
CNC1=C(C)C(CO)=C(CC=C)S1
|
C=CCc1sc(NC)c(C)c1CO
| false
|
CCCC1CC(CC)C(C)C1CC
|
c1ccsc1
| 197.303
| 58.4265
| 2.31902
| 3
| 2
| 28
| 32.26
|
CCC(C=C)C(=C)N(O)S(C)(=O)=O
|
C=CC(CC)C(=C)N(O)S(C)(=O)=O
| false
|
CCC(CC)C(C)C(C)C(C)(C)C
| 205.279
| 51.5873
| 1.3631
| 3
| 1
| 28
| 57.61
|
|
CCC1NC(=O)NN2C(=N)SC=C12
|
CCC1NC(=O)Nn2c1csc2=N
| false
|
CCC1CC(C)CC2C(C)CCC12
|
N=c1scc2n1NC(=O)NC2
| 198.251
| 49.0881
| 0.74687
| 4
| 3
| 23
| 69.91
|
CCC(C(C)C=O)C1=NNC(=O)S1
|
CCC(c1n[nH]c(=O)s1)C(C)C=O
| false
|
CCC(C)C(CC)C1CCC(C)C1
|
O=c1[nH]ncs1
| 200.263
| 50.9947
| 1.16
| 4
| 1
| 25
| 62.82
|
CC(C#C)C1=C(C)C2=C(C1)SC=N2
|
C#CC(C)C1=C(C)c2ncsc2C1
| false
|
CCC(C)C1CC2CCCC2C1C
|
C1=Cc2ncsc2C1
| 189.283
| 56.409
| 2.742
| 2
| 0
| 24
| 12.89
|
CC1=CSC2=C1C(O)=C(NC=N)O2
|
Cc1csc2oc(NC=N)c(O)c12
| false
|
CCCC1CC2CCC(C)C2C1C
|
c1cc2ccsc2o1
| 196.231
| 52.8992
| 2.52729
| 4
| 3
| 21
| 69.25
|
CCCC1C=C(C)N(C(N)=S)C1=O
|
CCCC1C=C(C)N(C(N)=S)C1=O
| true
|
CCCC1CC(C)C(C(C)C)C1C
|
O=C1CC=CN1
| 198.291
| 55.7864
| 1.3923
| 2
| 1
| 27
| 46.33
|
CS(=O)(=O)CC=CCN=C(N)C#N
|
CS(=O)(=O)CC=CCN=C(N)C#N
| true
|
CCC(C)CCCCCC(C)(C)C
| 201.251
| 50.9532
| -0.53202
| 4
| 1
| 24
| 96.31
|
|
O=C1SN2CCC2=C1C1=NOCC1
|
O=c1sn2c(c1C1=NOCC1)CC2
| false
|
CC1CC2CCC2C1C1CCCC1
|
O=c1sn2c(c1C1=NOCC1)CC2
| 196.231
| 49.389
| 0.5903
| 5
| 0
| 21
| 43.59
|
CC1=CN(CC2=NC(=N)NS2)C=C1
|
Cc1ccn(Cc2nc(=N)[nH]s2)c1
| false
|
CC1CCC(CC2CCC(C)C2)C1
|
N=c1nc(Cn2cccc2)s[nH]1
| 194.263
| 50.5904
| 1.10889
| 4
| 2
| 23
| 57.46
|
OC1CNCC2=C(SN=C2C1)C=O
|
O=Cc1snc2c1CNCC(O)C2
| false
|
CCC1CCC2CC(C)CCCC12
|
c1snc2c1CNCCC2
| 198.247
| 48.919
| -0.0378
| 5
| 2
| 23
| 62.22
|
CCOC(CO)CCC1=CC=NS1
|
CCOC(CO)CCc1ccns1
| false
|
CCCC(CC)CCC1CCCC1
|
c1cnsc1
| 201.291
| 52.9348
| 1.4731
| 4
| 1
| 28
| 42.35
|
CC12CC(C1)NN1C=C(N)SC1=N2
|
CC12CC(C1)NN1C=C(N)SC1=N2
| true
|
CC1CC2CC3CC(C)(C3)CC2C1
|
C1=CN2NC3CC(C3)N=C2S1
| 196.279
| 53.6981
| 0.5881
| 5
| 2
| 25
| 53.65
|
OC1=C(Cl)C2=C(S1)C1=C(C2)N=NN1
|
Oc1sc2c(c1Cl)Cc1nn[nH]c1-2
| false
|
CC1CC2C3CCCC3CC2C1C
|
c1cc2c(s1)-c1[nH]nnc1C2
| 213.649
| 49.1765
| 1.7964
| 4
| 2
| 17
| 61.8
|
CCC(C)(CC1=NSNC1=O)OC
|
CCC(C)(Cc1ns[nH]c1=O)OC
| false
|
CCC(C)(CC)CC1CCCC1C
|
O=c1cns[nH]1
| 202.279
| 52.1437
| 1.189
| 4
| 1
| 27
| 54.98
|
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