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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCOCCNC(=S)N1CC1C#N
|
CCOCCNC(=S)N1CC1C#N
| true
|
CCCCCCC(C)C1CC1CC
|
C1CN1
| 199.279
| 53.2007
| 0.10518
| 3
| 1
| 26
| 48.06
|
NCCCC#CC(=C)CS(N)(=O)=O
|
C=C(C#CCCCN)CS(N)(=O)=O
| false
|
CCCCCCC(C)CC(C)(C)C
| 202.279
| 53.1786
| -0.4266
| 3
| 2
| 27
| 86.18
|
|
CC(C)(C)N1C2CCC2N(N)C1=S
|
CC(C)(C)N1C(=S)N(N)C2CCC21
| false
|
CC1C(C)C(C(C)(C)C)C2CCC12
|
S=C1NC2CCC2N1
| 199.323
| 57.0264
| 1.0921
| 2
| 1
| 30
| 32.5
|
OCCONC1=CC2=C(C1)SN=C2
|
OCCONC1=Cc2cnsc2C1
| false
|
CCCCCC1CC2CCCC2C1
|
C1=Cc2cnsc2C1
| 198.247
| 49.9685
| 0.5536
| 5
| 2
| 23
| 54.38
|
CC12C(C=O)C1C1CC2OS1(=O)=O
|
CC12C3CC(C1C2C=O)S(=O)(=O)O3
| false
|
CCC1C2C3CC(CC3(C)C)C12C
|
O=S1(=O)OC2CC1C1CC21
| 202.231
| 43.3488
| -0.0615
| 4
| 0
| 23
| 60.44
|
NC1CC1C(=O)OC1=CC(O)=CS1
|
NC1CC1C(=O)Oc1cc(O)cs1
| false
|
CC1CCC(CC(C)C2CC2C)C1
|
O=C(Oc1cccs1)C1CC1
| 199.231
| 47.7012
| 0.7063
| 5
| 2
| 22
| 72.55
|
CC=C1OCON(C=C1)S(N)(=O)=O
|
CC=C1C=CN(S(N)(=O)=O)OCO1
| false
|
CCC1CCCC(C(C)(C)C)CC1
|
C=C1C=CNOCO1
| 206.223
| 44.8802
| -0.1713
| 4
| 1
| 23
| 81.86
|
NCC1CC2(C1)CC=NNS2(=O)=O
|
NCC1CC2(CC=NNS2(=O)=O)C1
| false
|
CCC1CC2(CCCCC2(C)C)C1
|
O=S1(=O)NN=CCC12CCC2
| 203.267
| 49.6739
| -0.5972
| 4
| 2
| 26
| 84.55
|
O=S1(=O)CC2CN2C2CC2C2CN12
|
O=S1(=O)CC2CN2C2CC2C2CN21
| false
|
CC1(C)CC2CC2C2CC2C2CC21
|
O=S1(=O)CC2CN2C2CC2C2CN21
| 200.263
| 46.6698
| -0.9133
| 3
| 0
| 25
| 40.16
|
CNC1=C2CC=NN=COC2=CS1
|
CNc1scc2c1CC=NN=CO2
| false
|
CCC1CCC2CCCCCCC12
|
C1=NN=COc2cscc2C1
| 195.247
| 55.1817
| 1.7388
| 5
| 1
| 22
| 45.98
|
CN=C1C(Cl)=CC=NC(CN)=C1C
|
CN=c1c(Cl)ccnc(CN)c1C
| false
|
CCC1CCCC(C)C(CC)C1C
|
N=c1cccncc1
| 197.669
| 53.3624
| 1.03262
| 3
| 1
| 25
| 51.27
|
CNC1CC(=CNN)C2=CSC=C12
|
CNC1CC(=CNN)c2cscc21
| false
|
CCCC1CC(CC)C2CCCC12
|
C=C1CCc2cscc21
| 195.291
| 56.0368
| 1.2165
| 4
| 3
| 26
| 50.08
|
CCN(C)C1=NC(N(C)C)=C(C)S1
|
CCN(C)c1nc(N(C)C)c(C)s1
| false
|
CCC(C)C1CC(C)C(C(C)C)C1
|
c1cscn1
| 199.323
| 60.122
| 1.97362
| 4
| 0
| 30
| 19.37
|
O=S1(=O)NC2CC3NC3C2C2NC12
|
O=S1(=O)NC2CC3NC3C2C2NC21
| false
|
CC1(C)CC2CC3CC3C2C2CC21
|
O=S1(=O)NC2CC3NC3C2C2NC21
| 201.251
| 45.3739
| -2.0538
| 4
| 3
| 24
| 90.05
|
CON=C1CCN2SC(=O)N=C2C1
|
CON=C1CCn2sc(=O)nc2C1
| false
|
CCCC1CCC2CC(C)CC2C1
|
N=C1CCn2sc(=O)nc2C1
| 199.235
| 49.139
| 0.2534
| 6
| 0
| 22
| 56.48
|
CC1CC2C=C3C=CCC13S2(=O)=O
|
CC1CC2C=C3C=CCC31S2(=O)=O
| false
|
CC1CC2CC3CCCC13C2(C)C
|
O=S1(=O)C2C=C3C=CCC31CC2
| 196.271
| 51.0598
| 1.4483
| 2
| 0
| 25
| 34.14
|
CN1CC2NCCC12S(=O)(=O)C#N
|
CN1CC2NCCC21S(=O)(=O)C#N
| false
|
CCC(C)(C)C12CCCC1CC2C
|
C1CC2NCC2N1
| 201.251
| 46.3015
| -1.11412
| 5
| 1
| 24
| 73.2
|
NS(=O)(=O)CC(=O)C1(CNC1)C#N
|
N#CC1(C(=O)CS(N)(=O)=O)CNC1
| false
|
CCC1(C(C)CC(C)(C)C)CCC1
|
C1CNC1
| 203.223
| 43.8969
| -2.04282
| 5
| 2
| 22
| 113.05
|
CC#CC1(N)C(O)CC2=C1SN=C2
|
CC#CC1(N)c2sncc2CC1O
| false
|
CCCC1(C)C(C)CC2CCCC21
|
c1nsc2c1CCC2
| 194.259
| 51.1402
| 0.2374
| 4
| 2
| 23
| 59.14
|
CC1=C(N)NC(CC2CC2O)=C1Cl
|
Cc1c(N)[nH]c(CC2CC2O)c1Cl
| false
|
CC1CC1CC1CC(C)C(C)C1C
|
c1c[nH]c(CC2CC2)c1
| 200.669
| 52.7699
| 1.48202
| 2
| 3
| 26
| 62.04
|
O=CC(OC=CC1=CC=NS1)C=O
|
O=CC(C=O)OC=Cc1ccns1
| false
|
CCC(CC)CCCC1CCCC1
|
c1cnsc1
| 197.215
| 48.149
| 0.8968
| 5
| 0
| 20
| 56.26
|
NC(CNC1=CSN=C1)C#CC=C
|
C=CC#CC(N)CNc1cnsc1
| false
|
CCCCC(C)CCC1CCCC1
|
c1cnsc1
| 193.275
| 56.5521
| 1.0717
| 4
| 2
| 24
| 50.94
|
CC(CS(C)(=O)=O)C(=C)C(=C)C=C
|
C=CC(=C)C(=C)C(C)CS(C)(=O)=O
| false
|
CCC(C)C(C)C(C)CC(C)(C)C
| 200.303
| 57.3518
| 1.9655
| 2
| 0
| 29
| 34.14
|
|
CC1(N)COC2=C(SC(=O)S2)C1N
|
CC1(N)COc2sc(=O)sc2C1N
| false
|
CC1CC2CCC(C)(C)C(C)C2C1
|
O=c1sc2c(s1)OCCC2
| 218.303
| 53.4818
| 0.2794
| 6
| 2
| 23
| 78.34
|
CC1=C(C=C(O)S1)C1C2CCC1N2
|
Cc1sc(O)cc1C1C2CCC1N2
| false
|
CC1CC(C)C(C2C3CCC2C3)C1
|
c1cc(C2C3CCC2N3)cs1
| 195.287
| 53.4075
| 1.97992
| 3
| 2
| 26
| 32.26
|
CC1NCCON=CS(=O)(=O)C1O
|
CC1NCCON=CS(=O)(=O)C1O
| true
|
CC1CCCCCCC(C)(C)C1C
|
O=S1(=O)C=NOCCNCC1
| 208.239
| 46.8353
| -1.3288
| 6
| 2
| 25
| 87.99
|
OCC(COC=C)C1CCS1(=O)=O
|
C=COCC(CO)C1CCS1(=O)=O
| false
|
CCCCC(CC)C1CCC1(C)C
|
O=S1(=O)CCC1
| 206.263
| 48.9166
| -0.0579
| 4
| 1
| 27
| 63.6
|
CC1(C)OC=CCCC1S(O)(=O)=O
|
CC1(C)OC=CCCC1S(=O)(=O)O
| false
|
CC(C)(C)C1CCCCCC1(C)C
|
C1=COCCCC1
| 206.263
| 48.8746
| 1.3455
| 3
| 1
| 27
| 63.6
|
CCOC(=NO)C1=C(Cl)C(C)=NS1
|
CCOC(=NO)c1snc(C)c1Cl
| false
|
CCCC(CC)C1CCC(C)C1C
|
c1cnsc1
| 220.681
| 51.8105
| 2.27722
| 5
| 1
| 22
| 54.71
|
CC=CC=C1CC2OC2S(=O)(=O)C1
|
CC=CC=C1CC2OC2S(=O)(=O)C1
| true
|
CCCCC1CC2CC2C(C)(C)C1
|
C=C1CC2OC2S(=O)(=O)C1
| 200.259
| 49.9618
| 1.0323
| 3
| 0
| 25
| 46.67
|
CC=C1COC2=C(SC(=N)N2)C1C
|
CC=C1COc2[nH]c(=N)sc2C1C
| false
|
CCC1CCC2CC(C)CC2C1C
|
C=C1COc2[nH]c(=N)sc2C1
| 196.275
| 52.1914
| 1.99787
| 3
| 2
| 25
| 48.87
|
CNC1=CS(=O)(=O)C(=O)CCNC1
|
CNC1=CS(=O)(=O)C(=O)CCNC1
| true
|
CCC1CCCCC(C)C(C)(C)C1
|
O=C1CCNCC=CS1(=O)=O
| 204.251
| 48.5562
| -1.0181
| 5
| 2
| 25
| 75.27
|
NS(=O)(=O)OC1CON=CC=CC1
|
NS(=O)(=O)OC1CC=CC=NOC1
| false
|
CC(C)(C)CC1CCCCCCC1
|
C1=CCCCON=C1
| 206.223
| 46.1812
| -0.4626
| 5
| 1
| 23
| 90.98
|
CC1CC=CC(COS1(=O)=O)C=C
|
C=CC1C=CCC(C)S(=O)(=O)OC1
| false
|
CCC1CCCC(C)C(C)(C)CC1
|
O=S1(=O)CCC=CCCO1
| 202.275
| 51.7778
| 1.4834
| 3
| 0
| 27
| 43.37
|
ON=C1CCN(N1)C1=CSC=C1Cl
|
ON=C1CCN(c2cscc2Cl)N1
| false
|
CCC1CCC(C2CCCC2C)C1
|
N=C1CCN(c2ccsc2)N1
| 217.681
| 53.6492
| 1.9039
| 4
| 2
| 21
| 47.86
|
C=CC1C(NC(=S)N1C=C)C1CC1
|
C=CC1C(C2CC2)NC(=S)N1C=C
| false
|
CCC1C(C)CC(C2CC2)C1CC
|
S=C1NCC(C2CC2)N1
| 194.303
| 58.2667
| 1.6532
| 1
| 1
| 27
| 15.27
|
C=CC(OC=O)C1=CC=C(S1)C=C
|
C=Cc1ccc(C(C=C)OC=O)s1
| false
|
CCCC(CC)C1CCC(CC)C1
|
c1ccsc1
| 194.255
| 54.497
| 2.7912
| 3
| 0
| 23
| 26.3
|
CC1(O)C2C3CNC2C3CS1(=O)=O
|
CC1(O)C2C3CNC2C3CS1(=O)=O
| true
|
CC1(C)CC2C3CCC2C3C1(C)C
|
O=S1(=O)CC2C3CNC2C3C1
| 203.263
| 46.6713
| -1.0427
| 4
| 2
| 26
| 66.4
|
CN1C(=S)NNC(=O)C(C)(C)C1=O
|
CN1C(=O)C(C)(C)C(=O)NNC1=S
| false
|
CC1CCC(C)C(C)(C)C(C)C1C
|
O=C1CC(=O)NC(=S)NN1
| 201.251
| 50.4274
| -0.6097
| 3
| 2
| 24
| 61.44
|
CC1(C)NC2=C(SC(=O)N2)C1=NO
|
CC1(C)Nc2[nH]c(=O)sc2C1=NO
| false
|
CCC1C2CC(C)CC2CC1(C)C
|
N=C1CNc2[nH]c(=O)sc21
| 199.235
| 50.9649
| 0.8188
| 5
| 3
| 22
| 77.48
|
CC1=C2C=CN(C(=N)NN)C2=CS1
|
Cc1scc2c1ccn2C(=N)NN
| false
|
CCC(C)C1CCC2C(C)CCC12
|
c1cc2cscc2[nH]1
| 194.263
| 54.9998
| 1.25739
| 4
| 3
| 23
| 66.83
|
CC=NNC1C2CS(=O)(=O)C1C2=O
|
CC=NNC1C2CS(=O)(=O)C1C2=O
| true
|
CCCCC1C2CC(C)(C)C1C2C
|
O=C1C2CC1S(=O)(=O)C2
| 202.235
| 47.1615
| -1.0538
| 5
| 1
| 23
| 75.6
|
CC12OCCC1CC1=C2SC(N)=C1
|
CC12OCCC1Cc1cc(N)sc12
| false
|
CC1CC2CC3CCCC3(C)C2C1
|
c1cc2c(s1)C1OCCC1C2
| 195.287
| 53.8464
| 2.1381
| 3
| 1
| 26
| 35.25
|
NC1=C(N=CS1)C1C2CNCC1O2
|
Nc1scnc1C1C2CNCC1O2
| false
|
CC1CCCC1C1C2CCCC1C2
|
c1nc(C2C3CNCC2O3)cs1
| 197.263
| 50.7981
| 0.1795
| 5
| 2
| 24
| 60.17
|
CC#CCN=C1NC(=NS1)C(C)=O
|
CC#CCN=c1[nH]c(C(C)=O)ns1
| false
|
CCCCCC1CCC(C(C)C)C1
|
N=c1[nH]cns1
| 195.247
| 50.3492
| 0.5978
| 4
| 1
| 22
| 58.11
|
CC1=CC2C=CS(=O)(=O)C2=CCO1
|
CC1=CC2C=CS(=O)(=O)C2=CCO1
| true
|
CC1CCCC2C(CCC2(C)C)C1
|
O=S1(=O)C=CC2C=COCC=C21
| 198.243
| 49.3418
| 1.3626
| 3
| 0
| 23
| 43.37
|
CN(C=NCC#N)C(=S)NN1CC1
|
CN(C=NCC#N)C(=S)NN1CC1
| true
|
CCCCCC(C)C(C)CC1CC1
|
C1CN1
| 197.267
| 54.0417
| -0.42482
| 4
| 1
| 24
| 54.43
|
CC(COS(=O)(=O)C(C)=NN)C#C
|
C#CC(C)COS(=O)(=O)C(C)=NN
| false
|
CCC(C)CCC(C)(C)C(C)CC
| 204.251
| 50.1652
| -0.1058
| 5
| 1
| 25
| 81.75
|
|
CCC(C)(CN1C=NSC1=N)C=C
|
C=CC(C)(CC)Cn1cnsc1=N
| false
|
CCC(C)(CC)CC1CCCC1C
|
N=c1[nH]cns1
| 197.307
| 54.5537
| 2.02637
| 4
| 1
| 28
| 41.67
|
CC(CN(C)CC1=NN=CS1)C#N
|
CC(C#N)CN(C)Cc1nncs1
| false
|
CCC(C)CC(C)CC1CCCC1
|
c1nncs1
| 196.279
| 51.02
| 1.12958
| 5
| 0
| 25
| 52.81
|
N=CN1OCC2CC(=O)C2NC1=S
|
N=CN1OCC2CC(=O)C2NC1=S
| true
|
CCC1CCC2CC(C)C2CC1C
|
O=C1CC2CONC(=S)NC12
| 199.235
| 49.2104
| -0.32723
| 4
| 2
| 22
| 65.42
|
OC1=C(CC=C)C(=CS1)C1CCO1
|
C=CCc1c(C2CCO2)csc1O
| false
|
CCCC1C(C)CCC1C1CCC1
|
c1cc(C2CCO2)cs1
| 196.271
| 53.1948
| 2.6436
| 3
| 1
| 25
| 29.46
|
NCCCC(N=C1NN=CS1)C#C
|
C#CC(CCCN)N=c1[nH]ncs1
| false
|
CCCCC(CC)CC1CCCC1
|
N=c1[nH]ncs1
| 196.279
| 52.9371
| 0.1126
| 4
| 2
| 25
| 67.06
|
CC1C2CON=CC(C)N2S1(=O)=O
|
CC1C=NOCC2C(C)S(=O)(=O)N12
| false
|
CC1CCCCC2C(C)C(C)(C)C12
|
O=S1(=O)CC2CON=CCN21
| 204.251
| 47.9148
| -0.2066
| 4
| 0
| 25
| 58.97
|
CC(=O)C=CN1SC(=NO)N=C1C
|
CC(=O)C=Cn1sc(=NO)nc1C
| false
|
CCC1CC(C)C(CCC(C)C)C1
|
N=c1nc[nH]s1
| 199.235
| 48.2015
| 0.60262
| 6
| 1
| 22
| 67.48
|
CCC(N)C12CC1CS(=O)(=O)NN2
|
CCC(N)C12CC1CS(=O)(=O)NN2
| true
|
CCC(C)C12CCC(C)(C)CC1C2
|
O=S1(=O)CC2CC2NN1
| 205.283
| 49.1626
| -1.08
| 4
| 3
| 28
| 84.22
|
CC(C)C(NO)=NC1=CNSC1=N
|
CC(C)C(=Nc1c[nH]sc1=N)NO
| false
|
CCC(CC1CCCC1C)C(C)C
|
N=c1cc[nH]s1
| 200.267
| 51.3796
| 1.22047
| 4
| 4
| 25
| 84.26
|
OCC(O)=C(C#C)C1=C(O)C=CS1
|
C#CC(=C(O)CO)c1sccc1O
| false
|
CCC(C)C(CC)C1CCCC1C
|
c1ccsc1
| 196.227
| 51.4514
| 1.3483
| 4
| 3
| 21
| 60.69
|
ON1CC2C(C3C=NN=C3)N2C1=S
|
ON1CC2C(C3C=NN=C3)N2C1=S
| true
|
CC1CC2C(C3CCCC3)C2C1C
|
S=C1NCC2C(C3C=NN=C3)N12
| 196.235
| 50.9795
| -0.2847
| 4
| 1
| 21
| 51.2
|
CC1=CCN(CC2=NSN=C2)C1=N
|
CC1=CCN(Cc2cnsn2)C1=N
| false
|
CC1CCC(CC2CCCC2)C1C
|
N=C1C=CCN1Cc1cnsn1
| 194.263
| 51.8027
| 1.27727
| 4
| 1
| 23
| 52.87
|
CC(=C)CC1(CS(=O)(=O)N1O)C=O
|
C=C(C)CC1(C=O)CS(=O)(=O)N1O
| false
|
CCC1(CC(C)C)CC(C)(C)C1C
|
O=S1(=O)CCN1
| 205.235
| 45.6383
| -0.0751
| 4
| 1
| 24
| 74.68
|
CC1(O)CCCC(=N)N(N)S1(=O)=O
|
CC1(O)CCCC(=N)N(N)S1(=O)=O
| true
|
CC1CCCC(C)(C)C(C)(C)C1C
|
N=C1CCCCS(=O)(=O)N1
| 207.255
| 47.1477
| -0.63843
| 5
| 3
| 26
| 107.48
|
CC1=NN(C(=O)C(O)C1)S(C)(=O)=O
|
CC1=NN(S(C)(=O)=O)C(=O)C(O)C1
| false
|
CC1CC(C)C(C)C(C(C)(C)C)C1
|
O=C1CCC=NN1
| 206.223
| 45.4226
| -1.0849
| 5
| 1
| 23
| 87.04
|
OCC(O)C1=CSC(=C1)N1CCC1
|
OCC(O)c1csc(N2CCC2)c1
| false
|
CCC(C)C1CCC(C2CCC2)C1
|
c1csc(N2CCC2)c1
| 199.275
| 53.1946
| 0.9839
| 4
| 2
| 26
| 43.7
|
CC1(O)C2OC(C1=O)C1=C2N=CS1
|
CC1(O)C(=O)C2OC1c1ncsc12
| false
|
CC1C2CC(C3CCCC23)C1(C)C
|
O=C1CC2OC1c1scnc12
| 197.215
| 44.3118
| 0.5892
| 5
| 1
| 20
| 59.42
|
CCC(ON(C)C(N)=S)C(=O)CO
|
CCC(ON(C)C(N)=S)C(=O)CO
| true
|
CCC(C)C(CC)CC(C)C(C)C
| 206.267
| 51.8052
| -0.5666
| 4
| 2
| 27
| 75.79
|
|
CN1CC(C1)C(=O)C1=CNC(=N)S1
|
CN1CC(C(=O)c2c[nH]c(=N)s2)C1
| false
|
CC1CCC(C(C)C2CC(C)C2)C1
|
N=c1[nH]cc(C(=O)C2CNC2)s1
| 197.263
| 49.8419
| 0.29997
| 4
| 2
| 24
| 59.95
|
CC(C#C)C1CN(OC=O)C(=S)N1
|
C#CC(C)C1CN(OC=O)C(=S)N1
| false
|
CCCC1CC(C(C)CC)CC1C
|
S=C1NCCN1
| 198.247
| 51.3737
| -0.0976
| 3
| 1
| 23
| 41.57
|
CC1=NC2=C(S1)C(C1CO1)N1CC21
|
Cc1nc2c(s1)C(C1CO1)N1CC21
| false
|
CC1CC2C3CC3C(C3CC3)C2C1
|
c1nc2c(s1)C(C1CO1)N1CC21
| 194.259
| 48.779
| 1.26172
| 4
| 0
| 23
| 28.43
|
NN=CC=CNC1=C(N)C(Cl)=CS1
|
NN=CC=CNc1scc(Cl)c1N
| false
|
CCCCCCC1CCC(C)C1C
|
c1ccsc1
| 216.697
| 59.1835
| 1.8538
| 5
| 3
| 22
| 76.43
|
CC12CC3=CSN=C3OC1=CC=C2
|
CC12C=CC=C1Oc1nscc1C2
| false
|
CC12CCCC1CC1CCCC1C2
|
C1=CC2Cc3csnc3OC2=C1
| 191.255
| 51.776
| 2.538
| 3
| 0
| 22
| 22.12
|
CC(OCC=C)=CC1=NC=C(O)S1
|
C=CCOC(C)=Cc1ncc(O)s1
| false
|
CCCCC(C)CC1CCC(C)C1
|
c1cscn1
| 197.259
| 53.5788
| 2.4121
| 4
| 1
| 24
| 42.35
|
CNCCN1CC(C(N)=O)S1(=O)=O
|
CNCCN1CC(C(N)=O)S1(=O)=O
| true
|
CCCCC1CC(C(C)C)C1(C)C
|
O=S1(=O)CCN1
| 207.255
| 47.4019
| -2.2949
| 4
| 2
| 26
| 92.5
|
NN1CC(OC=O)=C(NC1=S)C#C
|
C#CC1=C(OC=O)CN(N)C(=S)N1
| false
|
CCCC1CC(C)C(C)CC1CC
|
S=C1NC=CCN1
| 197.219
| 49.6351
| -0.932
| 4
| 2
| 20
| 67.59
|
CC1=C(OCOC(N)=N)C(Cl)=CS1
|
Cc1scc(Cl)c1OCOC(=N)N
| false
|
CC(C)CCCC1C(C)CCC1C
|
c1ccsc1
| 220.681
| 52.5601
| 1.95629
| 4
| 2
| 22
| 68.33
|
CCC1C(N)S(=O)(=O)ON=C1OC
|
CCC1C(OC)=NOS(=O)(=O)C1N
| false
|
CCC1CCC(C)(C)C(C)C1CC
|
O=S1(=O)CCC=NO1
| 208.239
| 46.2052
| -0.3827
| 6
| 1
| 25
| 90.98
|
CNN1SC(O)=C(CN2CC2)C1=O
|
CNn1sc(O)c(CN2CC2)c1=O
| false
|
CCC1CC(C)C(CC2CC2)C1C
|
O=c1[nH]scc1CN1CC1
| 201.251
| 50.8055
| -0.3957
| 6
| 2
| 24
| 57.27
|
C1CC2COC3=CSN=C3C22NC12
|
c1snc2c1OCC1CCC3NC213
| false
|
C1CC2CCC3CCC4CC34C2C1
|
c1snc2c1OCC1CCC3NC213
| 194.259
| 48.9347
| 1.1126
| 4
| 1
| 23
| 44.06
|
COC12CC(C)(C1)NC1=NSC=C21
|
COC12CC(C)(C1)Nc1nscc12
| false
|
CCC12CC(C)(CC3CCCC31)C2
|
c1snc2c1C1CC(C1)N2
| 196.275
| 52.0627
| 1.9628
| 4
| 1
| 25
| 34.15
|
CC(C)C(C)ON=C1NC(=O)NS1
|
CC(C)C(C)ON=c1[nH]c(=O)[nH]s1
| false
|
CC1CCC(CCC(C)C(C)C)C1
|
N=c1[nH]c(=O)[nH]s1
| 203.267
| 50.2384
| 0.6413
| 4
| 2
| 26
| 70.24
|
COC1OC=C(NC(=S)NO)C=C1
|
COC1C=CC(NC(=S)NO)=CO1
| false
|
CCC(C)CC1CCC(CC)CC1
|
C1=CCOC=C1
| 202.235
| 49.7609
| 0.24
| 4
| 3
| 23
| 62.75
|
COS(=O)(=O)C1C(C)C2=CON=C12
|
COS(=O)(=O)C1c2nocc2C1C
| false
|
CCC(C)(C)C1C(C)C2CCCC21
|
c1onc2c1CC2
| 203.219
| 43.5878
| 0.809
| 5
| 0
| 22
| 69.4
|
N=C1SC=C2C=CC3CNC3CN12
|
N=c1scc2n1CC1NCC1C=C2
| false
|
CC1CCC2CCC3CCC3CC12
|
N=c1scc2n1CC1NCC1C=C2
| 193.275
| 52.4784
| 0.64387
| 4
| 2
| 24
| 40.81
|
NS(=O)(=O)N1C(=N)COC1=CCO
|
N=C1COC(=CCO)N1S(N)(=O)=O
| false
|
CCCC1CCC(C)C1C(C)(C)C
|
C=C1NC(=N)CO1
| 207.211
| 43.7937
| -1.66693
| 5
| 3
| 22
| 116.71
|
C=CC(=C)N1CS(=O)(=O)C(=C)C1=O
|
C=CC(=C)N1CS(=O)(=O)C(=C)C1=O
| true
|
CCC(C)C1CC(C)(C)C(C)C1C
|
C=C1C(=O)NCS1(=O)=O
| 199.231
| 49.1098
| 0.4143
| 3
| 0
| 22
| 54.45
|
CON(C(CC#C)C#C)S(C)(=O)=O
|
C#CCC(C#C)N(OC)S(C)(=O)=O
| false
|
CCCC(CC)C(CC)C(C)(C)C
| 201.247
| 49.7628
| -0.1655
| 3
| 0
| 24
| 46.61
|
|
C=CC1=C2NNC3CNC3C2=CS1
|
C=Cc1scc2c1NNC1CNC21
| false
|
CCC1CCC2C1CCC1CCC12
|
c1scc2c1NNC1CNC21
| 193.275
| 55.7001
| 1.3341
| 4
| 3
| 24
| 36.09
|
ClC1=CSC2=C1NC1CCC2C=C1
|
Clc1csc2c1NC1C=CC2CC1
| false
|
CC1CCC2C3CCC(CC3)CC12
|
C1=CC2CCC1Nc1ccsc12
| 211.717
| 57.8547
| 3.6292
| 2
| 1
| 23
| 12.03
|
CCC(C)C1=C(N=NS1)S(N)(=O)=O
|
CCC(C)c1snnc1S(N)(=O)=O
| false
|
CCC(C)C1CCCC1C(C)(C)C
|
c1csnn1
| 221.307
| 49.9882
| 0.699
| 5
| 1
| 24
| 85.94
|
O=S1(=O)NC2C=CC1CC=CC#C2
|
O=S1(=O)NC2C#CC=CCC1C=C2
| false
|
CC1(C)CC2CCCCCC1CC2
|
O=S1(=O)NC2C#CC=CCC1C=C2
| 195.243
| 50.3045
| 0.1761
| 2
| 1
| 22
| 46.17
|
CNC1C2C3CC3CC2(C)S1(=O)=O
|
CNC1C2C3CC3CC2(C)S1(=O)=O
| true
|
CCC1C2C3CC3CC2(C)C1(C)C
|
O=S1(=O)CC2C3CC3CC21
| 201.291
| 49.8765
| 0.375
| 3
| 1
| 28
| 46.17
|
CC#CC(N)C1=C2NC=NC2=NS1
|
CC#CC(N)c1snc2nc[nH]c12
| false
|
CCCC(C)C1CCC2CCCC21
|
c1nc2nscc2[nH]1
| 192.247
| 52.1441
| 1.0425
| 4
| 2
| 21
| 67.59
|
N=CNC1=C2C(SN=C2C#C)=NS1
|
C#Cc1nsc2nsc(NC=N)c12
| false
|
CCCC1CCC2CCC(CC)C12
|
c1nsc2nscc12
| 208.271
| 55.6334
| 1.75307
| 5
| 2
| 17
| 61.66
|
CC1N2C(=O)SC(N)=C2C(=C)C1=C
|
C=C1C(=C)C(C)n2c1c(N)sc2=O
| false
|
CC1CC(C)C2C(C)C(C)C(C)C12
|
C=C1Cn2c(csc2=O)C1=C
| 194.259
| 55.8764
| 1.636
| 4
| 1
| 23
| 48.02
|
CCCC(O)(C=O)C1=C(Cl)C=NO1
|
CCCC(O)(C=O)c1oncc1Cl
| false
|
CCCC(C)(CC)C1CCCC1C
|
c1cnoc1
| 203.625
| 46.3818
| 1.5146
| 4
| 1
| 23
| 63.33
|
CC(OC1=NSC(NC=O)=C1)C=O
|
CC(C=O)Oc1cc(NC=O)sn1
| false
|
CCCC1CCC(CC(C)CC)C1
|
c1cnsc1
| 200.219
| 47.9547
| 0.6776
| 5
| 1
| 21
| 68.29
|
CC1OC11CN(N)S(=O)(=O)C1C=C
|
C=CC1C2(CN(N)S1(=O)=O)OC2C
| false
|
CCC1C(C)(C)C(C)CC12CC2C
|
O=S1(=O)CC2(CN1)CO2
| 204.251
| 47.0762
| -0.7824
| 4
| 1
| 25
| 75.93
|
NS(=O)(=O)C1OCC(C2CC2)C1=C
|
C=C1C(C2CC2)COC1S(N)(=O)=O
| false
|
CC1C(C2CC2)CCC1C(C)(C)C
|
C=C1COCC1C1CC1
| 203.263
| 48.2012
| 0.2136
| 3
| 1
| 26
| 69.39
|
NC(=S)N1OC2CC3C(C#N)C2C13
|
N#CC1C2CC3ON(C(N)=S)C2C31
| false
|
CCC1C2CC3CC(C(C)C)C2C31
|
C1C2CC3C1ONC23
| 195.247
| 47.9854
| 0.00388
| 3
| 1
| 22
| 62.28
|
OC1CCC=CC2=C(SC=C12)C#C
|
C#Cc1scc2c1C=CCCC2O
| false
|
CCC1CCC2C(C)CCCCC12
|
C1=Cc2cscc2CCC1
| 190.267
| 55.4818
| 2.5698
| 2
| 1
| 23
| 20.23
|
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