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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C1C2OCC3=C(SN=N3)C12
|
C1OC2CC2c2snnc21
| false
|
C1CC2CCC3CC3C2C1
|
C1OC2CC2c2snnc21
| 154.194
| 35.844
| 0.9242
| 4
| 0
| 16
| 35.01
|
CC(C)CCC1=CSN=C1
|
CC(C)CCc1cnsc1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 155.266
| 45.273
| 2.7317
| 2
| 0
| 23
| 12.89
|
OC1=CN2C=CCN=C2S1
|
OC1=CN2C=CCN=C2S1
| true
|
CC1CC2CCCCC2C1
|
C1=CN2C=CSC2=NC1
| 154.194
| 41.5838
| 1.2754
| 4
| 1
| 16
| 35.83
|
CCCNNC(=S)N1CC1
|
CCCNNC(=S)N1CC1
| true
|
CCCCCC(C)C1CC1
|
C1CN1
| 159.258
| 45.6004
| 0.0911
| 2
| 2
| 23
| 27.07
|
CN1CC2NC(=S)NC2C1
|
CN1CC2NC(=S)NC2C1
| true
|
CC1CC2CC(C)CC2C1
|
S=C1NC2CNCC2N1
| 157.242
| 43.9424
| -0.8533
| 2
| 2
| 21
| 27.3
|
CC1=C(O)C2=C(S1)N=NN2
|
Cc1sc2nn[nH]c2c1O
| false
|
CC1CC2CCCC2C1C
|
c1cc2[nH]nnc2s1
| 155.182
| 38.1675
| 1.03342
| 4
| 2
| 15
| 61.8
|
NC(=S)NCC(=C)OC=C
|
C=COC(=C)CNC(N)=S
| false
|
CCCC(C)CCC(C)C
| 158.226
| 45.2101
| 0.4934
| 2
| 2
| 20
| 47.28
|
|
NC1=C(N=CS1)C#CC=O
|
Nc1scnc1C#CC=O
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 152.178
| 39.4684
| 0.2757
| 4
| 1
| 14
| 55.98
|
NC(=S)N1C=CCCC=N1
|
NC(=S)N1C=CCCC=N1
| true
|
CC(C)C1CCCCCC1
|
C1=CNN=CCC1
| 155.226
| 45.4904
| 0.8253
| 2
| 1
| 19
| 41.62
|
CCNC1=C(N)NC=C1Cl
|
CCNc1c(Cl)c[nH]c1N
| false
|
CCCC1C(C)CCC1C
|
c1cc[nH]c1
| 159.62
| 44.3788
| 1.6821
| 2
| 3
| 20
| 53.84
|
CC1=NCCOS(=O)(=O)N1
|
CC1=NCCOS(=O)(=O)N1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)NC=NCCO1
| 164.186
| 35.9835
| -0.7306
| 4
| 1
| 18
| 67.76
|
CNC1=NC=C(Cl)C=C1C
|
CNc1ncc(Cl)cc1C
| false
|
CCC1CCC(C)CC1C
|
c1ccncc1
| 156.616
| 43.5307
| 2.08512
| 2
| 1
| 19
| 24.92
|
O=S1(=O)OCCC11CCO1
|
O=S1(=O)OCCC12CCO2
| false
|
CC1(C)CCCC12CCC2
|
O=S1(=O)OCCC12CCO2
| 164.182
| 32.7888
| -0.1469
| 4
| 0
| 18
| 52.6
|
O=S1(=O)CNC2CON=C12
|
O=S1(=O)CNC2CON=C21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CNC2CON=C21
| 162.17
| 34.0975
| -1.3258
| 5
| 1
| 16
| 67.76
|
O=C1SNC=C1NCC#C
|
C#CCNc1c[nH]sc1=O
| false
|
CCCCC1CCCC1C
|
O=c1cc[nH]s1
| 154.194
| 42.2624
| 0.4815
| 3
| 2
| 16
| 44.89
|
CN=C1NC2=C(O1)SC=N2
|
CN=c1[nH]c2ncsc2o1
| false
|
CCC1CC2CCCC2C1
|
N=c1[nH]c2ncsc2o1
| 155.182
| 37.7237
| 0.7479
| 4
| 1
| 15
| 54.18
|
ClC1=CNC2=C(CO2)C1=N
|
N=c1c(Cl)c[nH]c2c1CO2
| false
|
CC1CCC2CCC2C1C
|
N=c1cc[nH]c2c1CO2
| 156.572
| 35.9894
| 1.03997
| 2
| 2
| 15
| 48.87
|
C1CC1C1NC2=NSN=C12
|
C1CC1C1Nc2nsnc21
| false
|
C1CC2CC(C3CC3)C2C1
|
C1CC1C1Nc2nsnc21
| 153.21
| 38.9967
| 1.4147
| 4
| 1
| 17
| 37.81
|
O=CC1C=CC2=C1C=NS2
|
O=CC1C=Cc2sncc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2sncc2C1
| 151.19
| 39.953
| 1.4524
| 3
| 0
| 15
| 29.96
|
CN(C(C)=O)C1=CC=NS1
|
CC(=O)N(C)c1ccns1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 156.21
| 41.198
| 1.1258
| 3
| 0
| 18
| 33.2
|
CC1=C(Cl)C(=O)N(N)N=C1
|
Cc1cnn(N)c(=O)c1Cl
| false
|
CC1CCC(C)C(C)C1C
|
O=c1cccn[nH]1
| 159.576
| 38.3944
| -0.08108
| 4
| 1
| 16
| 60.91
|
CC1=NSC=C1CC1CC1
|
Cc1nscc1CC1CC1
| false
|
CC1CCCC1CC1CC1
|
c1nscc1CC1CC1
| 153.25
| 43.279
| 2.40402
| 2
| 0
| 21
| 12.89
|
NC(=S)NCC1(N)CCC1
|
NC(=S)NCC1(N)CCC1
| true
|
CC(C)CCC1(C)CCC1
|
C1CCC1
| 159.258
| 45.5575
| -0.299
| 2
| 3
| 23
| 64.07
|
CC(O)C1=C(N)SC(O)=C1
|
CC(O)c1cc(O)sc1N
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 159.21
| 41.03
| 1.0892
| 4
| 3
| 19
| 66.48
|
CC#CCNS(=O)(=O)C=O
|
CC#CCNS(=O)(=O)C=O
| true
|
CCCCCC(C)(C)CC
| 161.182
| 37.123
| -0.8807
| 3
| 1
| 17
| 63.24
|
|
CCC1=C(CO)NC(=O)S1
|
CCc1sc(=O)[nH]c1CO
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 159.21
| 40.2405
| 0.4911
| 3
| 2
| 19
| 53.09
|
O=S(=O)(C#C)C1=NON=C1
|
C#CS(=O)(=O)c1cnon1
| false
|
CCC(C)(C)C1CCCC1
|
c1cnon1
| 158.138
| 30.3168
| -0.566
| 5
| 0
| 12
| 73.06
|
CCNCC1=CSC(N)=N1
|
CCNCc1csc(N)n1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 157.242
| 43.9071
| 0.8348
| 4
| 2
| 21
| 50.94
|
OC1CC1C1CNC(=S)N1
|
OC1CC1C1CNC(=S)N1
| true
|
CC1CCC(C2CC2C)C1
|
S=C1NCC(C2CC2)N1
| 158.226
| 41.6382
| -0.7865
| 2
| 3
| 20
| 44.29
|
CC1(C)OS(=O)(=O)NC1=N
|
CC1(C)OS(=O)(=O)NC1=N
| true
|
CC1CC(C)(C)CC1(C)C
|
N=C1COS(=O)(=O)N1
| 164.186
| 34.9462
| -0.39313
| 4
| 2
| 18
| 79.25
|
CC1OS(=O)(=O)C2NC12C
|
CC1OS(=O)(=O)C2NC12C
| true
|
CC1CC(C)(C)C2CC12C
|
O=S1(=O)OCC2NC21
| 163.198
| 34.7955
| -0.5771
| 4
| 1
| 19
| 65.31
|
CC(C#C)C(N)S(N)(=O)=O
|
C#CC(C)C(N)S(N)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 162.214
| 39.0796
| -1.171
| 3
| 2
| 20
| 86.18
|
|
N#CCC1=C(SC=C1)C#N
|
N#CCc1ccsc1C#N
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 148.19
| 38.351
| 1.68586
| 3
| 0
| 14
| 47.58
|
CNC1=C(Cl)C(C)=CN1O
|
CNc1c(Cl)c(C)cn1O
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 160.604
| 40.9102
| 1.72892
| 3
| 2
| 19
| 37.19
|
CN1CC2=C(C)SC(O)=C12
|
Cc1sc(O)c2c1CN2C
| false
|
CC1CC(C)C2C(C)CC12
|
c1scc2c1CN2
| 155.222
| 42.8278
| 1.71192
| 3
| 1
| 19
| 23.47
|
O=S1(=O)C=CC2=CC=CN12
|
O=S1(=O)C=Cc2cccn21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)C=Cc2cccn21
| 155.178
| 37.7838
| 0.6503
| 3
| 0
| 15
| 39.07
|
CCS(=O)(=O)NNC(C)C
|
CCS(=O)(=O)NNC(C)C
| true
|
CCC(C)(C)CCC(C)C
| 166.246
| 40.8682
| -0.1613
| 3
| 2
| 24
| 58.2
|
|
CC1=C(Cl)C=NC=NC1=O
|
Cc1c(Cl)cncnc1=O
| false
|
CC1CCCCC(C)C1C
|
O=c1cccncn1
| 156.572
| 38.049
| 0.79862
| 3
| 0
| 15
| 42.85
|
CC1=COC2=C1NC(=O)S2
|
Cc1coc2sc(=O)[nH]c12
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2ccoc2s1
| 155.178
| 39.4487
| 1.49102
| 3
| 1
| 15
| 46
|
OCCC1=NC(=CS1)C#C
|
C#Cc1csc(CCO)n1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 153.206
| 40.8388
| 0.6592
| 3
| 1
| 17
| 33.12
|
CN1C=CC2=C1C(=O)SN2
|
Cn1ccc2[nH]sc(=O)c21
| false
|
CC1CCC2CCC(C)C12
|
O=c1s[nH]c2cc[nH]c12
| 154.194
| 41.4167
| 0.9281
| 3
| 1
| 16
| 37.79
|
CON1C=C(C)SC1=NN
|
COn1cc(C)sc1=NN
| false
|
CCC1CC(C)CC1CC
|
N=c1[nH]ccs1
| 159.214
| 39.3004
| -0.30918
| 5
| 1
| 19
| 52.54
|
CC1CN1C1=CSC(=O)N1
|
CC1CN1c1csc(=O)[nH]1
| false
|
CC1CCC(C2CC2C)C1
|
O=c1[nH]c(N2CC2)cs1
| 156.21
| 41.7477
| 0.6449
| 3
| 1
| 18
| 35.87
|
CC1OS(=O)(=O)C=CC1=C
|
C=C1C=CS(=O)(=O)OC1C
| false
|
CC1CCC(C)(C)CC1C
|
C=C1C=CS(=O)(=O)OC1
| 160.194
| 37.7468
| 0.8048
| 3
| 0
| 18
| 43.37
|
C=CC1=C2C=CSN2C=N1
|
C=Cc1ncn2sccc12
| false
|
CCC1CCC2CCCC12
|
c1cc2cncn2s1
| 150.206
| 43.16
| 2.0388
| 3
| 0
| 16
| 17.3
|
CC(C)C1=C(C=O)C=CS1
|
CC(C)c1sccc1C=O
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 154.234
| 43.7955
| 2.684
| 2
| 0
| 20
| 17.07
|
C=NOCS(=O)(=O)C1CN1
|
C=NOCS(=O)(=O)C1CN1
| true
|
CCCCC(C)(C)C1CC1
|
C1CN1
| 164.186
| 36.2115
| -1.0798
| 5
| 1
| 18
| 77.67
|
C=CC1C2CNC(=S)NC12
|
C=CC1C2CNC(=S)NC12
| true
|
CCC1C2CCC(C)CC12
|
S=C1NCC2CC2N1
| 154.238
| 44.7014
| 0.2647
| 1
| 2
| 20
| 24.06
|
OC1=C2C(OC2=CS1)C#C
|
C#CC1Oc2csc(O)c21
| false
|
CCC1CC2CCC(C)C12
|
c1scc2c1CO2
| 152.174
| 38.1858
| 1.5204
| 3
| 1
| 14
| 29.46
|
CCC1=C(CC)N=C(N)S1
|
CCc1nc(N)sc1CC
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 156.254
| 45.2824
| 1.8501
| 3
| 1
| 22
| 38.91
|
NCC1C=CC2=CSN=C12
|
NCC1C=Cc2csnc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2csnc2C1
| 152.222
| 42.9434
| 1.2122
| 3
| 1
| 18
| 38.91
|
CN1C=CCCN(O)C1=S
|
CN1C=CCCN(O)C1=S
| true
|
CC1CCCCC(C)C1C
|
S=C1NC=CCCN1
| 158.226
| 42.6105
| 0.8117
| 2
| 1
| 20
| 26.71
|
CC1=C2C(N)CNC2=NS1
|
Cc1snc2c1C(N)CN2
| false
|
CC1CCC2CCC(C)C12
|
c1snc2c1CCN2
| 155.226
| 42.2691
| 0.87682
| 4
| 2
| 19
| 50.94
|
S1C=CC=C1C1=NN=CS1
|
c1csc(-c2nncs2)c1
| false
|
C1CCC(C2CCCC2)C1
|
c1csc(-c2nncs2)c1
| 168.246
| 43.222
| 2.2666
| 4
| 0
| 14
| 25.78
|
CCCC1=NSN=C1NC
|
CCCc1nsnc1NC
| false
|
CCCC1CCCC1CC
|
c1cnsn1
| 157.242
| 43.4507
| 1.5323
| 4
| 1
| 21
| 37.81
|
CC1(CCCS1(=O)=O)C=C
|
C=CC1(C)CCCS1(=O)=O
| false
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CCCC1
| 160.238
| 41.6228
| 1.1397
| 2
| 0
| 22
| 34.14
|
CNC1=CC(N)=C(NC)S1
|
CNc1cc(N)c(NC)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 157.242
| 47.8248
| 1.4137
| 4
| 3
| 21
| 50.08
|
OCC=C1CNNS1(=O)=O
|
O=S1(=O)NNCC1=CCO
| false
|
CCCC1CCCC1(C)C
|
C=C1CNNS1(=O)=O
| 164.186
| 35.227
| -1.6998
| 4
| 3
| 18
| 78.43
|
CC(C#N)C1=NC(C)=NS1
|
Cc1nsc(C(C)C#N)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1ncsn1
| 153.21
| 38.674
| 1.4736
| 4
| 0
| 17
| 49.57
|
NC1=CC=C(Cl)C(N)=C1O
|
Nc1ccc(Cl)c(N)c1O
| false
|
CC1CCC(C)C(C)C1C
|
c1ccccc1
| 158.588
| 41.9416
| 1.21
| 3
| 3
| 17
| 72.27
|
O=S1(=O)C=CCCC2CC12
|
O=S1(=O)C=CCCC2CC21
| false
|
CC1(C)CCCCC2CC21
|
O=S1(=O)C=CCCC2CC21
| 158.222
| 39.1888
| 1.0972
| 2
| 0
| 20
| 34.14
|
CCN1C(=N)CN(C)C1=S
|
CCN1C(=N)CN(C)C1=S
| true
|
CCC1C(C)CC(C)C1C
|
N=C1CNC(=S)N1
| 157.242
| 45.3347
| 0.51587
| 2
| 1
| 21
| 30.33
|
COC(CO)C1=NSC=C1
|
COC(CO)c1ccsn1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 159.21
| 38.9498
| 0.8229
| 4
| 1
| 19
| 42.35
|
CC(=CC=C)C1=NSC=N1
|
C=CC=C(C)c1ncsn1
| false
|
CCCC(C)C1CCCC1
|
c1ncsn1
| 152.222
| 43.757
| 2.1274
| 3
| 0
| 18
| 25.78
|
CC1=CCCN(N)C(=S)N1
|
CC1=CCCN(N)C(=S)N1
| true
|
CC1CCCC(C)C(C)C1
|
S=C1NC=CCCN1
| 157.242
| 45.0011
| 0.3441
| 2
| 2
| 21
| 41.29
|
CN(C=NO)C1=CSC=C1
|
CN(C=NO)c1ccsc1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 156.21
| 43.0005
| 1.6018
| 3
| 1
| 18
| 35.83
|
CC1=C(N)C=C2SC=CN12
|
Cc1c(N)cc2sccn12
| false
|
CC1CC2CCCC2C1C
|
c1cc2sccn2c1
| 152.222
| 44.4234
| 1.89142
| 3
| 1
| 18
| 30.43
|
COC1=NN2C=CSC2=N1
|
COc1nc2sccn2n1
| false
|
CCC1CC2CCCC2C1
|
c1nc2sccn2n1
| 155.182
| 37.416
| 0.7994
| 5
| 0
| 15
| 39.42
|
ON=C1NS(=O)(=O)CC1=C
|
C=C1CS(=O)(=O)NC1=NO
| false
|
CCC1CC(C)(C)CC1C
|
C=C1CS(=O)(=O)NC1=N
| 162.17
| 35.284
| -0.7367
| 4
| 2
| 16
| 78.76
|
O=S1(=O)OC(C#N)C2CC12
|
N#CC1OS(=O)(=O)C2CC12
| false
|
CCC1CC(C)(C)C2CC12
|
O=S1(=O)OCC2CC21
| 159.166
| 31.3008
| -0.37292
| 4
| 0
| 15
| 67.16
|
CC1(ON=CS1(=O)=O)C=C
|
C=CC1(C)ON=CS1(=O)=O
| false
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)C=NOC1
| 161.182
| 37.0988
| 0.2769
| 4
| 0
| 17
| 55.73
|
C#CC1=CSC2=C1SN=C2
|
C#Cc1csc2cnsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2sncc2s1
| 165.242
| 45.432
| 2.3391
| 3
| 0
| 13
| 12.89
|
CC(C)CNNS(N)(=O)=O
|
CC(C)CNNS(N)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 167.234
| 39.0836
| -1.0599
| 3
| 3
| 23
| 84.22
|
|
N=C1OC2=C(SC=C2)N=N1
|
N=c1nnc2sccc2o1
| false
|
CC1CCC2CCCC2C1
|
N=c1nnc2sccc2o1
| 153.166
| 35.5357
| 0.76377
| 5
| 1
| 13
| 62.77
|
CNC1=CSC(=N1)C1CO1
|
CNc1csc(C2CO2)n1
| false
|
CCC1CCC(C2CC2)C1
|
c1csc(C2CO2)n1
| 156.21
| 40.3537
| 1.2561
| 4
| 1
| 18
| 37.45
|
CC1=CSC2=C1C=C(O)N2
|
Cc1csc2[nH]c(O)cc12
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsc2[nH]1
| 153.206
| 42.5775
| 2.24342
| 2
| 2
| 17
| 36.02
|
CNC1=C(C)SN=C1CO
|
CNc1c(CO)nsc1C
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 158.226
| 42.3205
| 0.98552
| 4
| 2
| 20
| 45.15
|
NN(C=CCC#C)C(N)=S
|
C#CCC=CN(N)C(N)=S
| false
|
CCCCCC(C)C(C)C
| 155.226
| 45.4018
| -0.0573
| 2
| 2
| 19
| 55.28
|
|
CC=CCN1SC(=O)C=C1
|
CC=CCn1ccc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 155.222
| 43.393
| 1.4859
| 3
| 0
| 19
| 22
|
NC1C2CC2C2=C1SN=C2
|
NC1c2sncc2C2CC12
| false
|
CC1C2CCCC2C2CC12
|
c1nsc2c1C1CC1C2
| 152.222
| 39.8904
| 1.26
| 3
| 1
| 18
| 38.91
|
NCC1=CS(=O)(=O)NC1=N
|
N=C1NS(=O)(=O)C=C1CN
| false
|
CCC1CC(C)(C)CC1C
|
N=C1C=CS(=O)(=O)N1
| 161.186
| 36.9196
| -1.26073
| 4
| 3
| 17
| 96.04
|
OC1=C2OC(CC=C2)=C1Cl
|
Oc1c2oc(c1Cl)CC=C2
| false
|
CC1C2CCCC(C2)C1C
|
C1=Cc2ccc(o2)C1
| 156.568
| 38.1208
| 2.2079
| 2
| 1
| 15
| 33.37
|
NCC(N)C1=C(O)SC=C1
|
NCC(N)c1ccsc1O
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 158.226
| 41.9666
| 0.4122
| 4
| 3
| 20
| 72.27
|
NS(=O)(=O)C1C=COC=C1
|
NS(=O)(=O)C1C=COC=C1
| true
|
CC(C)(C)C1CCCCC1
|
C1=COC=CC1
| 161.182
| 36.2602
| -0.2989
| 3
| 1
| 17
| 69.39
|
CCCN=C(C)NC(N)=S
|
CCCN=C(C)NC(N)=S
| true
|
CCCCC(C)CC(C)C
| 159.258
| 48.1881
| 0.648
| 2
| 2
| 23
| 50.41
|
|
S=C(NC=CC#N)N1CC1
|
N#CC=CNC(=S)N1CC1
| false
|
CCCCCC(C)C1CC1
|
C1CN1
| 153.21
| 42.0597
| 0.21378
| 2
| 1
| 17
| 38.83
|
CC1=CSN2C=CCN=C12
|
CC1=CSN2C=CCN=C12
| true
|
CC1CCC2CCCCC12
|
C1=CN2SC=CC2=NC1
| 152.222
| 44.629
| 1.7798
| 3
| 0
| 18
| 15.6
|
CC(CC#C)CS(N)(=O)=O
|
C#CCC(C)CS(N)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 161.226
| 40.5882
| -0.0657
| 2
| 1
| 21
| 60.16
|
|
C1CC=C(O1)C1=NC=CS1
|
C1=C(c2nccs2)OCC1
| false
|
C1CCC(C2CCCC2)C1
|
C1=C(c2nccs2)OCC1
| 153.206
| 40.66
| 1.9043
| 3
| 0
| 17
| 22.12
|
O=S1(=O)NCC2(CC12)C#C
|
C#CC12CNS(=O)(=O)C1C2
| false
|
CCC12CCC(C)(C)C1C2
|
O=S1(=O)NCC2CC21
| 157.194
| 36.5935
| -0.6887
| 2
| 1
| 17
| 46.17
|
NC1=C(C=C(O)S1)C1CC1
|
Nc1sc(O)cc1C1CC1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1cc(C2CC2)cs1
| 155.222
| 42.3712
| 1.9133
| 3
| 2
| 19
| 46.25
|
OCC1=C(CC#C)SN=C1
|
C#CCc1sncc1CO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 153.206
| 40.5738
| 0.8111
| 3
| 1
| 17
| 33.12
|
OCC1=CC(O)S(=O)(=O)C1
|
O=S1(=O)CC(CO)=CC1O
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CC=CC1
| 164.182
| 34.9624
| -1.3481
| 4
| 2
| 18
| 74.6
|
CC1NC1S(=O)(=O)C(C)=C
|
C=C(C)S(=O)(=O)C1NC1C
| false
|
CC1CC1C(C)(C)C(C)C
|
C1CN1
| 161.226
| 40.1195
| 0.2526
| 3
| 1
| 21
| 56.08
|
O=C1NC(=NS1)C#CC#C
|
C#CC#Cc1nsc(=O)[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]cns1
| 150.162
| 38.4457
| -0.1839
| 3
| 1
| 12
| 45.75
|
CCC(=O)C1CNS1(=O)=O
|
CCC(=O)C1CNS1(=O)=O
| true
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)CCN1
| 163.198
| 36.0085
| -0.7329
| 3
| 1
| 19
| 63.24
|
C=C1CN=C2SC=NN2C1
|
C=C1CN=C2SC=NN2C1
| true
|
CC1CCC2CCCC2C1
|
C=C1CN=C2SC=NN2C1
| 153.21
| 44.231
| 0.9043
| 4
| 0
| 17
| 27.96
|
CC1(CN)CS(=O)(=O)NO1
|
CC1(CN)CS(=O)(=O)NO1
| true
|
CCC1(C)CCC(C)(C)C1
|
O=S1(=O)CCON1
| 166.202
| 35.4669
| -1.4316
| 4
| 2
| 20
| 81.42
|
N=C1NC(=CS1(=O)=O)C#N
|
N#CC1=CS(=O)(=O)C(=N)N1
| false
|
CCC1CC(C)C(C)(C)C1
|
N=C1NC=CS1(=O)=O
| 157.154
| 33.4782
| -0.69585
| 4
| 2
| 13
| 93.81
|
OC1=C2C(=C)CNC2=CS1
|
C=C1CNc2csc(O)c21
| false
|
CC1CCC2CCC(C)C12
|
C=C1CNc2cscc21
| 153.206
| 43.5075
| 1.8924
| 3
| 2
| 17
| 32.26
|
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