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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(N)CNS(=O)(=O)NC1
|
CC1(N)CNS(=O)(=O)NC1
| true
|
CC1(C)CCC(C)(C)CC1
|
O=S1(=O)NCCCN1
| 165.218
| 37.5176
| -1.8586
| 3
| 3
| 21
| 84.22
|
CC(C)C1NS(=O)(=O)C1O
|
CC(C)C1NS(=O)(=O)C1O
| true
|
CC(C)C1CC(C)(C)C1C
|
O=S1(=O)CCN1
| 165.214
| 36.6883
| -0.7376
| 3
| 2
| 21
| 66.4
|
CNN1C=C(Cl)C(N)=C1O
|
CNn1cc(Cl)c(N)c1O
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 161.592
| 40.8039
| 0.6026
| 4
| 3
| 18
| 63.21
|
C1NC2=CSC=C2C2OC12
|
c1scc2c1NCC1OC21
| false
|
C1CC2CCC3CC3C2C1
|
c1scc2c1NCC1OC21
| 153.206
| 40.4227
| 1.6135
| 3
| 1
| 17
| 24.56
|
OCCCN=C1SNC=C1
|
OCCCN=c1cc[nH]s1
| false
|
CCCCCC1CCCC1
|
N=c1cc[nH]s1
| 158.226
| 40.8025
| 0.3593
| 3
| 2
| 20
| 48.38
|
O=S1(=O)NN=COC1C#C
|
C#CC1OC=NNS1(=O)=O
| false
|
CCC1CCCCC1(C)C
|
O=S1(=O)COC=NN1
| 160.154
| 34.2535
| -1.1614
| 4
| 1
| 14
| 67.76
|
COCCCC1=NSC=C1
|
COCCCc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 157.238
| 42.311
| 1.7221
| 3
| 0
| 21
| 22.12
|
CC(C)C1=NC(=N)SN1O
|
CC(C)c1nc(=N)sn1O
| false
|
CC1CC(C)C(C(C)C)C1
|
N=c1nc[nH]s1
| 159.214
| 37.2322
| 0.78477
| 5
| 2
| 19
| 61.9
|
N=C1NC2=CSC=C2C=N1
|
N=c1ncc2cscc2[nH]1
| false
|
CC1CCC2CCCC2C1
|
N=c1ncc2cscc2[nH]1
| 151.194
| 39.8254
| 1.10387
| 3
| 2
| 15
| 52.53
|
NC(=S)N1CCCN1C=O
|
NC(=S)N1CCCN1C=O
| true
|
CCC1CCCC1C(C)C
|
C1CNNC1
| 159.214
| 40.8784
| -0.6909
| 2
| 1
| 19
| 49.57
|
O=C1NS(=O)(=O)C2CC1C2
|
O=C1NS(=O)(=O)C2CC1C2
| true
|
CC1CC(C)(C)C2CC1C2
|
O=C1NS(=O)(=O)C2CC1C2
| 161.182
| 33.5745
| -0.7754
| 3
| 1
| 17
| 63.24
|
C=CC(=O)N1SC=CC1=N
|
C=CC(=O)n1sccc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1ccs[nH]1
| 154.194
| 38.9872
| 0.85527
| 4
| 1
| 16
| 45.85
|
NN1C(=O)SC=C1CC#C
|
C#CCc1csc(=O)n1N
| false
|
CCCC1CCC(C)C1C
|
O=c1[nH]ccs1
| 154.194
| 41.2664
| -0.2007
| 4
| 1
| 16
| 48.02
|
OCC1=C2N=CSC2=NN1
|
OCc1[nH]nc2scnc12
| false
|
CCC1CCC2CCCC12
|
c1nc2c[nH]nc2s1
| 155.182
| 37.6885
| 0.5117
| 4
| 2
| 15
| 61.8
|
CN(C)CC1=C(N)SC=C1
|
CN(C)Cc1ccsc1N
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 156.254
| 46.1224
| 1.3919
| 3
| 1
| 22
| 29.26
|
CC1=C2C(O)CC2=C(N)S1
|
Cc1sc(N)c2c1C(O)C2
| false
|
CC1CC(C)C2C(C)CC12
|
c1scc2c1CC2
| 155.222
| 42.1322
| 1.22822
| 3
| 2
| 19
| 46.25
|
CC1C2OC1C1=C2SN=C1
|
CC1C2OC1c1sncc12
| false
|
CC1C2CC1C1CCCC21
|
c1nsc2c1C1CC2O1
| 153.206
| 37.845
| 1.9052
| 3
| 0
| 17
| 22.12
|
CC1=NC(O)=C(S1)C1CC1
|
Cc1nc(O)c(C2CC2)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1ncc(C2CC2)s1
| 155.222
| 40.4908
| 2.03452
| 3
| 1
| 19
| 33.12
|
CN1CC1C1=CSC=C1C
|
Cc1cscc1C1CN1C
| false
|
CC1CCCC1C1CC1C
|
c1cc(C2CN2)cs1
| 153.25
| 44.427
| 2.04302
| 2
| 0
| 21
| 3.01
|
NS(=O)(=O)CNCCC=C
|
C=CCCNCS(N)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 164.23
| 40.7909
| -0.6019
| 3
| 2
| 22
| 72.19
|
|
NCC(N)C#CS(N)(=O)=O
|
NCC(N)C#CS(N)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 163.202
| 37.913
| -2.4782
| 4
| 3
| 19
| 112.2
|
|
C1NCC1OC1=CC=NS1
|
c1cc(OC2CNC2)sn1
| false
|
C1CCC(CC2CCC2)C1
|
c1cc(OC2CNC2)sn1
| 156.21
| 39.3997
| 0.4937
| 4
| 1
| 18
| 34.15
|
CNCC1=C(Cl)C=C(O)N1
|
CNCc1[nH]c(O)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 160.604
| 40.2312
| 1.0931
| 2
| 3
| 19
| 48.05
|
CC(=C)C=CC1=NC=CS1
|
C=C(C)C=Cc1nccs1
| false
|
CC(C)CCC1CCCC1
|
c1cscn1
| 151.234
| 45.962
| 2.7324
| 2
| 0
| 19
| 12.89
|
CC1C(O)CNNS1(=O)=O
|
CC1C(O)CNNS1(=O)=O
| true
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)CCCNN1
| 166.202
| 35.527
| -1.8266
| 4
| 3
| 20
| 78.43
|
OC1C2CC1C1=C2SC=N1
|
OC1C2CC1c1scnc12
| false
|
CC1C2CC1C1CCCC21
|
c1nc2c(s1)C1CC2C1
| 153.206
| 38.2198
| 1.0885
| 3
| 1
| 17
| 33.12
|
CCOS(=O)(=O)C1CCO1
|
CCOS(=O)(=O)C1CCO1
| true
|
CCCC(C)(C)C1CCC1
|
C1COC1
| 166.198
| 34.9028
| 0.0991
| 4
| 0
| 20
| 52.6
|
NC1=NN=C(S1)C(O)C#C
|
C#CC(O)c1nnc(N)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1nncs1
| 155.182
| 38.1142
| -0.2131
| 5
| 2
| 15
| 72.03
|
CN1CC1C1=NSC(=O)N1
|
CN1CC1c1nsc(=O)[nH]1
| false
|
CC1CCC(C2CC2C)C1
|
O=c1[nH]c(C2CN2)ns1
| 157.198
| 38.1057
| -0.1821
| 4
| 1
| 17
| 48.76
|
O=S1(=O)C=C2CC=CC2=N1
|
O=S1(=O)C=C2CC=CC2=N1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)C=C2CC=CC2=N1
| 155.178
| 38.1948
| 0.6146
| 2
| 0
| 15
| 46.5
|
CC1CNC(=S)NC1CO
|
CC1CNC(=S)NC1CO
| true
|
CCC1CC(C)CCC1C
|
S=C1NCCCN1
| 160.242
| 43.7742
| -0.5389
| 2
| 3
| 22
| 44.29
|
CC(NN=C)C1=CSC=N1
|
C=NNC(C)c1cscn1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 155.226
| 43.2137
| 1.4093
| 4
| 1
| 19
| 37.28
|
NC1=CC(Cl)=C2N=CSN12
|
Nc1cc(Cl)c2ncsn12
| false
|
CC1CC(C)C2CCCC12
|
c1cc2ncsn2c1
| 173.628
| 42.4914
| 1.6314
| 4
| 1
| 14
| 43.32
|
O=C1NC(=CS1(=O)=O)C#C
|
C#CC1=CS(=O)(=O)C(=O)N1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=C1NC=CS1(=O)=O
| 157.15
| 34.3675
| -0.401
| 3
| 1
| 13
| 63.24
|
O=S1(=O)CC2C3CN2C1C3
|
O=S1(=O)CC2C3CC1N2C3
| false
|
CC1(C)CC2C3CC2C1C3
|
O=S1(=O)CC2C3CC1N2C3
| 159.21
| 36.1758
| -0.555
| 3
| 0
| 19
| 37.38
|
CS(=O)(=O)C1C2OC=CC12
|
CS(=O)(=O)C1C2C=COC21
| false
|
CC(C)(C)C1C2CCCC21
|
C1=CC2CC2O1
| 160.194
| 36.1348
| -0.0581
| 3
| 0
| 18
| 43.37
|
CN1SC(=O)C=C1C1CC1
|
Cn1sc(=O)cc1C1CC1
| false
|
CC1CC(C)C(C2CC2)C1
|
O=c1cc(C2CC2)[nH]s1
| 155.222
| 41.535
| 1.3242
| 3
| 0
| 19
| 22
|
NC(=O)N(CC#C)C(N)=S
|
C#CCN(C(N)=O)C(N)=S
| false
|
CCCC(C(C)C)C(C)C
| 157.198
| 41.9078
| -0.7561
| 2
| 2
| 17
| 72.35
|
|
CCC(C#C)C1=NC=CS1
|
C#CC(CC)c1nccs1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 151.234
| 43.979
| 2.2699
| 2
| 0
| 19
| 12.89
|
NCC(=N)N1CCS1(=O)=O
|
N=C(CN)N1CCS1(=O)=O
| false
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)CCN1
| 163.202
| 37.2739
| -1.43223
| 4
| 2
| 19
| 87.25
|
CNC(C)C1=C(C)SC=N1
|
CNC(C)c1ncsc1C
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 156.254
| 44.3257
| 1.73192
| 3
| 1
| 22
| 24.92
|
NC1=C(Cl)C=CN1C=NO
|
Nc1c(Cl)ccn1C=NO
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 159.576
| 39.5309
| 0.9893
| 4
| 2
| 16
| 63.54
|
C=C(C#N)C1=CC(=O)SN1
|
C=C(C#N)c1cc(=O)s[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1cc[nH]s1
| 152.178
| 39.5867
| 0.97318
| 3
| 1
| 14
| 56.65
|
O=C1NC(=NS1)N1CCC1
|
O=c1[nH]c(N2CCC2)ns1
| false
|
CC1CCC(C2CCC2)C1
|
O=c1[nH]c(N2CCC2)ns1
| 157.198
| 39.5647
| 0.0415
| 4
| 1
| 17
| 48.99
|
ON1C=CC2=C1C(Cl)=CS2
|
On1ccc2scc(Cl)c21
| false
|
CC1CCC2CCC(C)C12
|
c1cc2sccc2[nH]1
| 173.624
| 42.0095
| 2.5935
| 3
| 1
| 14
| 25.16
|
CC1CS(=O)(=O)C1(C)C#N
|
CC1CS(=O)(=O)C1(C)C#N
| true
|
CCC1(C)C(C)CC1(C)C
|
O=S1(=O)CCC1
| 159.21
| 36.9688
| 0.33318
| 3
| 0
| 19
| 57.93
|
N#CC1=NC2=C(SC=C2)S1
|
N#Cc1nc2ccsc2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ncsc2s1
| 166.23
| 42.212
| 2.22948
| 4
| 0
| 12
| 36.68
|
C=C1CCNNS(=O)(=O)C1
|
C=C1CCNNS(=O)(=O)C1
| true
|
CC1CCCCC(C)(C)C1
|
C=C1CCNNS(=O)(=O)C1
| 162.214
| 38.6822
| -0.6297
| 3
| 2
| 20
| 58.2
|
O=C1NC2=CSC=C2N=N1
|
O=c1nnc2cscc2[nH]1
| false
|
CC1CCC2CCCC2C1
|
O=c1nnc2cscc2[nH]1
| 153.166
| 38.0357
| 0.3796
| 4
| 1
| 13
| 58.64
|
CC1=C(SC=N1)C(=N)NO
|
Cc1ncsc1C(=N)NO
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 157.198
| 38.6019
| 0.75569
| 4
| 3
| 17
| 69
|
NC(=O)S(=O)(=O)CN1CC1
|
NC(=O)S(=O)(=O)CN1CC1
| true
|
CC(C)C(C)(C)CC1CC1
|
C1CN1
| 164.186
| 34.9432
| -1.247
| 4
| 1
| 18
| 80.24
|
CC(C)CC1=C(O)SC=C1
|
CC(C)Cc1ccsc1O
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 156.25
| 44.5258
| 2.6522
| 2
| 1
| 22
| 20.23
|
CC1=CC2=C(NC(=O)S2)O1
|
Cc1cc2sc(=O)[nH]c2o1
| false
|
CC1CC2CC(C)CC2C1
|
O=c1[nH]c2occc2s1
| 155.178
| 39.4487
| 1.49102
| 3
| 1
| 15
| 46
|
CCNCC1=NSC(C)=C1
|
CCNCc1cc(C)sn1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 156.254
| 44.2317
| 1.56102
| 3
| 1
| 22
| 24.92
|
CCC(NN=C)S(C)(=O)=O
|
C=NNC(CC)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 164.23
| 41.6075
| -0.0277
| 4
| 1
| 22
| 58.53
|
|
CC1CN(CS(C)(=O)=O)C1
|
CC1CN(CS(C)(=O)=O)C1
| true
|
CC1CC(CC(C)(C)C)C1
|
C1CNC1
| 163.242
| 40.4478
| -0.0598
| 3
| 0
| 23
| 37.38
|
O=S1(=O)COCC2CC2C1
|
O=S1(=O)COCC2CC2C1
| true
|
CC1(C)CCCC2CC2C1
|
O=S1(=O)COCC2CC2C1
| 162.21
| 36.2028
| 0.025
| 3
| 0
| 20
| 43.37
|
CC(C)C=CNS(C)(=O)=O
|
CC(C)C=CNS(C)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 163.242
| 41.9575
| 0.7053
| 2
| 1
| 23
| 46.17
|
|
ClC1=CNC2=C1NC(=O)N2
|
O=c1[nH]c2[nH]cc(Cl)c2[nH]1
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2cc[nH]c2[nH]1
| 157.56
| 38.2801
| 0.8377
| 1
| 3
| 14
| 64.44
|
CC#CC1=C(Cl)C=C(O)O1
|
CC#Cc1oc(O)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1ccoc1
| 156.568
| 37.9348
| 2.01
| 2
| 1
| 15
| 33.37
|
ClC1=CC=CC(Cl)=C1C=C
|
C=Cc1c(Cl)cccc1Cl
| false
|
CCC1C(C)CCCC1C
|
c1ccccc1
| 173.042
| 46.553
| 3.6364
| 0
| 0
| 16
| 0
|
COS(=O)(=O)N1CCC1C
|
COS(=O)(=O)N1CCC1C
| true
|
CCC(C)(C)C1CCC1C
|
C1CNC1
| 165.214
| 36.7138
| -0.0282
| 3
| 0
| 21
| 46.61
|
CCCC1=CSN=C1NN
|
CCCc1csnc1NN
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.242
| 43.9191
| 1.3812
| 4
| 2
| 21
| 50.94
|
COCC1=C(N)SC(N)=N1
|
COCc1nc(N)sc1N
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 159.214
| 41.6518
| 0.4539
| 5
| 2
| 19
| 74.16
|
O=S1(=O)N=CN2CC12C#N
|
N#CC12CN1C=NS2(=O)=O
| false
|
CCC12CC1CCC2(C)C
|
O=S1(=O)N=CN2CC21
| 157.154
| 32.4618
| -1.10642
| 4
| 0
| 13
| 73.3
|
CNCCS(=O)(=O)C#CC
|
CC#CS(=O)(=O)CCNC
| false
|
CCCCC(C)(C)CCC
| 161.226
| 41.1635
| -0.3986
| 3
| 1
| 21
| 46.17
|
|
CNNS(=O)(=O)NC(C)C
|
CNNS(=O)(=O)NC(C)C
| true
|
CCCC(C)(C)CC(C)C
| 167.234
| 39.3869
| -1.0468
| 3
| 3
| 23
| 70.23
|
|
N#CC1=C2C=CSN2C=N1
|
N#Cc1ncn2sccc12
| false
|
CCC1CCC2CCCC12
|
c1cc2cncn2s1
| 149.178
| 37.784
| 1.26748
| 4
| 0
| 13
| 41.09
|
CC1=C(Cl)C=NN1CCO
|
Cc1c(Cl)cnn1CCO
| false
|
CCCC1CCC(C)C1C
|
c1cn[nH]c1
| 160.604
| 39.0598
| 0.83722
| 3
| 1
| 19
| 38.05
|
NC1=C(Cl)C2=C(N1)C=CC2
|
Nc1[nH]c2c(c1Cl)CC=C2
| false
|
CC1CC2CCCC2C1C
|
C1=Cc2[nH]ccc2C1
| 154.6
| 42.9531
| 1.8196
| 1
| 2
| 17
| 41.81
|
NCCCC1CNS1(=O)=O
|
NCCCC1CNS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCN1
| 164.23
| 38.9989
| -0.9731
| 3
| 2
| 22
| 72.19
|
CC(N)=CS(=O)(=O)C=CN
|
CC(N)=CS(=O)(=O)C=CN
| true
|
CCCC(C)(C)CC(C)C
| 162.214
| 40.1916
| -0.3489
| 4
| 2
| 20
| 86.18
|
|
CC(C=C)S(=O)(=O)NN=C
|
C=CC(C)S(=O)(=O)NN=C
| false
|
CCCC(C)(C)C(C)CC
| 162.214
| 41.2635
| 0.0959
| 3
| 1
| 20
| 58.53
|
|
CNCC1=CSC(O)=C1Cl
|
CNCc1csc(O)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 177.656
| 43.7575
| 1.8265
| 3
| 2
| 18
| 32.26
|
CC(OC=O)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(C)OC=O
| false
|
CCCC(C)C(C)(C)CC
| 164.182
| 35.7278
| 0.0637
| 4
| 0
| 18
| 60.44
|
|
CC(=O)CN=CNC(N)=S
|
CC(=O)CN=CNC(N)=S
| true
|
CC(C)CCCCC(C)C
| 159.214
| 43.9611
| -0.5631
| 3
| 2
| 19
| 67.48
|
|
CON(C1CC1C)C(N)=S
|
CON(C(N)=S)C1CC1C
| false
|
CCC(C(C)C)C1CC1C
|
C1CC1
| 160.242
| 43.2024
| 0.5018
| 2
| 1
| 22
| 38.49
|
OCC1CC2=C(N1)C=NS2
|
OCC1Cc2sncc2N1
| false
|
CCC1CC2CCCC2C1
|
c1nsc2c1NCC2
| 156.21
| 40.3145
| 0.472
| 4
| 2
| 18
| 45.15
|
C1CC2C1N=C1N=CSN21
|
C1=NC2=NC3CCC3N2S1
| false
|
C1CC2CC3CCC3C2C1
|
C1=NC2=NC3CCC3N2S1
| 153.21
| 42.167
| 0.8791
| 4
| 0
| 17
| 27.96
|
CCC1=CC=C(Cl)C(=O)N1
|
CCc1ccc(Cl)c(=O)[nH]1
| false
|
CCC1CCC(C)C(C)C1
|
O=c1cccc[nH]1
| 157.6
| 41.4507
| 1.5907
| 1
| 1
| 18
| 32.86
|
CC1=C2C=CSC2=C(N)N1
|
Cc1[nH]c(N)c2sccc12
| false
|
CC1CC(C)C2CCCC12
|
c1cc2c[nH]cc2s1
| 152.222
| 45.3251
| 2.12002
| 2
| 2
| 18
| 41.81
|
CC1=CSC(=C1)C#CCN
|
Cc1csc(C#CCN)c1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 151.234
| 44.9884
| 1.36672
| 2
| 1
| 19
| 26.02
|
COCOC1=CC=C(N)S1
|
COCOc1ccc(N)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 159.21
| 41.2354
| 1.313
| 4
| 1
| 19
| 44.48
|
O=C1SNN=C1NC1CC1
|
O=c1s[nH]nc1NC1CC1
| false
|
CC1CCCC1CC1CC1
|
O=c1s[nH]nc1NC1CC1
| 157.198
| 39.3794
| 0.4057
| 4
| 2
| 17
| 57.78
|
O=CC1=C2SC=CC2=CO1
|
O=Cc1occ2ccsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2cocc2s1
| 152.174
| 39.4785
| 2.3068
| 3
| 0
| 14
| 30.21
|
CC1C2CC1NS(=O)(=O)N2
|
CC1C2CC1NS(=O)(=O)N2
| true
|
CC1C2CC1CC(C)(C)C2
|
O=S1(=O)NC2CC(C2)N1
| 162.214
| 36.5482
| -0.799
| 2
| 2
| 20
| 58.2
|
COC1=NC(N)=CC=C1Cl
|
COc1nc(N)ccc1Cl
| false
|
CCC1CC(C)CCC1C
|
c1ccncc1
| 158.588
| 40.2114
| 1.3258
| 3
| 1
| 17
| 48.14
|
O=S(=O)(C1CC1)C1COC1
|
O=S(=O)(C1CC1)C1COC1
| true
|
CC(C)(C1CCC1)C1CC1
|
O=S(=O)(C1CC1)C1COC1
| 162.21
| 36.5488
| -0.0376
| 3
| 0
| 20
| 43.37
|
CCNC1=CC(Cl)=CN=N1
|
CCNc1cc(Cl)cnn1
| false
|
CCCC1CCCC(C)C1
|
c1ccnnc1
| 157.604
| 41.2057
| 1.5618
| 3
| 1
| 18
| 37.81
|
ClC1=C(NNC1=O)N1CC1
|
O=c1[nH][nH]c(N2CC2)c1Cl
| false
|
CC1CCC(C2CC2)C1C
|
O=c1cc(N2CC2)[nH][nH]1
| 159.576
| 38.6364
| 0.1764
| 2
| 2
| 16
| 51.66
|
CN=C1C=CSN1CC=O
|
CN=c1ccsn1CC=O
| false
|
CCCC1CCCC1CC
|
N=c1ccs[nH]1
| 156.21
| 39.86
| 0.279
| 4
| 0
| 18
| 34.36
|
CC1C(CO)C2=NSN=C12
|
CC1c2nsnc2C1CO
| false
|
CCC1C(C)C2CCCC12
|
C1Cc2nsnc21
| 156.21
| 38.1508
| 0.7311
| 4
| 1
| 18
| 46.01
|
C=CS(=O)(=O)NC=CC=O
|
C=CS(=O)(=O)NC=CC=O
| true
|
CCCCCC(C)(C)CC
| 161.182
| 37.4565
| -0.2381
| 3
| 1
| 17
| 63.24
|
|
O=S1(=O)NC2CC2(O1)C#C
|
C#CC12CC1NS(=O)(=O)O2
| false
|
CCC12CC1CC(C)(C)C2
|
O=S1(=O)NC2CC2O1
| 159.166
| 33.1095
| -1.0047
| 3
| 1
| 15
| 55.4
|
NC1=NC=NC2=CSC=C12
|
Nc1ncnc2cscc12
| false
|
CC1CCCC2CCCC12
|
c1ncc2cscc2n1
| 151.194
| 41.8274
| 1.2735
| 4
| 1
| 15
| 51.8
|
CS(=O)(=O)N1NC(=O)C=C1
|
CS(=O)(=O)n1ccc(=O)[nH]1
| false
|
CC1CCC(C(C)(C)C)C1
|
O=c1cc[nH][nH]1
| 162.17
| 35.2945
| -1.0159
| 4
| 1
| 16
| 71.93
|
CC1=CC(N)=C(CCO)S1
|
Cc1cc(N)c(CCO)s1
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 157.238
| 44.2582
| 1.17352
| 3
| 2
| 21
| 46.25
|
CNC1=CC=C(C)C(Cl)=C1
|
CNc1ccc(C)c(Cl)c1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccccc1
| 155.628
| 45.7357
| 2.69012
| 1
| 1
| 20
| 12.03
|
CC(CNC(N)=S)CC#N
|
CC(CC#N)CNC(N)=S
| false
|
CCCC(C)CCC(C)C
| 157.242
| 44.1821
| 0.36938
| 2
| 2
| 21
| 61.84
|
|
CC=C(C)CS(=O)(=O)CO
|
CC=C(C)CS(=O)(=O)CO
| true
|
CCC(C)CC(C)(C)CC
| 164.226
| 40.3036
| 0.3172
| 3
| 1
| 22
| 54.37
|
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