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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C1CC2=C(C1)C(=NO2)C1=CSC=C1
|
c1cc(-c2noc3c2CCC3)cs1
| false
|
C1CCC(C2CCC3CCCC32)C1
|
c1cc(-c2noc3c2CCC3)cs1
| 191.255
| 51.841
| 2.8918
| 3
| 0
| 22
| 26.03
|
NCC1=CC2=C(NO1)C=C(S2)C#C
|
C#Cc1cc2c(s1)C=C(CN)ON2
| false
|
CCC1CCC2CC(CC)CC2C1
|
C1=Cc2sccc2NO1
| 192.243
| 53.9931
| 1.3861
| 4
| 2
| 21
| 47.28
|
CC12CC1S(=O)(=O)NC1CCCC21
|
CC12CC1S(=O)(=O)NC1CCCC12
| false
|
CC1(C)CC2CCCC2C2(C)CC12
|
O=S1(=O)NC2CCCC2C2CC21
| 201.291
| 49.6965
| 0.8667
| 2
| 1
| 28
| 46.17
|
O=S1(=O)CNC2=CC=NN2CCO1
|
O=S1(=O)CNc2ccnn2CCO1
| false
|
CC1(C)CCCC2CCCC2CC1
|
O=S1(=O)CNc2ccnn2CCO1
| 203.223
| 45.5885
| -0.3875
| 6
| 1
| 22
| 73.22
|
NC1C2C3OC3CC3=C(C=NS3)C12
|
NC1C2c3cnsc3CC3OC3C12
| false
|
CC1C2C3CCCC3CC3CC3C12
|
c1nsc2c1C1CC1C1OC1C2
| 194.259
| 48.6854
| 0.5073
| 4
| 1
| 23
| 51.44
|
CC1=NC(C=C(C=O)N=CN)=NS1
|
Cc1nc(C=C(C=O)N=CN)ns1
| false
|
CCCC(CC)CC1CCC(C)C1
|
c1ncsn1
| 196.235
| 51.3664
| 0.37332
| 5
| 1
| 21
| 81.23
|
NC1=CC2=C(N1)C(N)=C(CCO)S2
|
Nc1cc2sc(CCO)c(N)c2[nH]1
| false
|
CCCC1CC2CC(C)CC2C1C
|
c1cc2sccc2[nH]1
| 197.263
| 55.7903
| 0.9286
| 4
| 4
| 24
| 88.06
|
ON1C(=O)CC2C1=CC1=NSC=C21
|
O=C1CC2C(=Cc3nscc32)N1O
| false
|
CC1CC2C3CCCC3CC2C1C
|
O=C1CC2C(=Cc3nscc32)N1
| 194.215
| 46.0815
| 1.2027
| 4
| 1
| 19
| 53.43
|
CC1CCON2C(=S)NC(=N)C12C
|
CC1CCON2C(=S)NC(=N)C12C
| true
|
CC1CC(C)C2(C)C(C)CCCC12
|
N=C1NC(=S)N2OCCCC12
| 199.279
| 53.4374
| 0.88387
| 3
| 2
| 26
| 48.35
|
CCOC1CCC2=C(C1)OC=C2Cl
|
CCOC1CCc2c(Cl)coc2C1
| false
|
CCCC1CCC2C(C)CCC2C1
|
c1cc2c(o1)CCCC2
| 200.665
| 51.157
| 2.8268
| 2
| 0
| 26
| 22.37
|
O=C(CC#C)C1OS(=O)(=O)CC=C1
|
C#CCC(=O)C1C=CCS(=O)(=O)O1
| false
|
CCCC(C)C1CCCC(C)(C)C1
|
O=S1(=O)CC=CCO1
| 200.215
| 46.2568
| -0.1364
| 4
| 0
| 21
| 60.44
|
CC1=C2OCCNN=C2N(S1)C=N
|
CC1=C2OCCNN=C2N(C=N)S1
| false
|
CCC1CC(C)C2CCCCCC12
|
C1=C2OCCNN=C2NS1
| 198.251
| 52.3034
| 0.72207
| 5
| 2
| 23
| 60.71
|
CC1(C)CC2COS(=O)(=O)C1(C)O2
|
CC1(C)CC2COS(=O)(=O)C1(C)O2
| true
|
CC1(C)CCC2CC(C)(C)C1(C)C2
|
O=S1(=O)OCC2CCC1O2
| 206.263
| 46.5478
| 0.8777
| 4
| 0
| 27
| 52.6
|
CCCCNN1SC=C(C#C)C1=O
|
C#Cc1csn(NCCCC)c1=O
| false
|
CCCCCC1CCC(CC)C1C
|
O=c1ccs[nH]1
| 196.275
| 55.6497
| 1.2347
| 4
| 1
| 25
| 34.03
|
CC1=CC(Cl)=C2N1CCCNC2=C
|
C=C1NCCCn2c(C)cc(Cl)c21
| false
|
CC1CC(C)C2C(C)CCCCC12
|
C=C1NCCCn2cccc21
| 196.681
| 55.8327
| 2.41392
| 2
| 1
| 26
| 16.96
|
CC1=NOCC(C)(C)N(O)C(=S)N1
|
CC1=NOCC(C)(C)N(O)C(=S)N1
| true
|
CC1CCCC(C)(C)C(C)C(C)C1
|
S=C1NC=NOCCN1
| 203.267
| 52.4992
| 0.6943
| 4
| 2
| 26
| 57.09
|
CC1CCN(C1)C1=C(C=O)C=CS1
|
CC1CCN(c2sccc2C=O)C1
| false
|
CCC1CCCC1C1CCC(C)C1
|
c1csc(N2CCCC2)c1
| 195.287
| 55.7005
| 2.4068
| 3
| 0
| 26
| 20.31
|
CC12CN1C1=NSC=C1C=CC2=O
|
CC12CN1c1nscc1C=CC2=O
| false
|
CC1CCC2CCCC2C2CC12C
|
O=C1C=Cc2csnc2N2CC12
| 192.243
| 51.906
| 1.3177
| 4
| 0
| 21
| 32.97
|
NCCCC1=NN2N=CC(Cl)=C2C1
|
NCCCC1=Nn2ncc(Cl)c2C1
| false
|
CCCCC1CC2CCC(C)C2C1
|
C1=Nn2nccc2C1
| 198.657
| 52.0624
| 1.0356
| 4
| 1
| 24
| 56.2
|
ClC1=C2NC(CNN2N=C1)=CC=O
|
O=CC=C1CNn2ncc(Cl)c2N1
| false
|
CCCC1CCC2CCC(C)C2C1
|
C=C1CNn2nccc2N1
| 198.613
| 49.2344
| 0.5883
| 5
| 2
| 20
| 58.95
|
OCC(=C)C1CCN1NC(=S)NO
|
C=C(CO)C1CCN1NC(=S)NO
| false
|
CCC(C)CC1CCC1C(C)CC
|
C1CNC1
| 203.267
| 51.9927
| -0.6225
| 4
| 4
| 26
| 67.76
|
CC(C=CC(N)C#C)C1=CN=CS1
|
C#CC(N)C=CC(C)c1cncs1
| false
|
CCC(C)CCC(C)C1CCCC1
|
c1cscn1
| 192.287
| 56.4774
| 1.7633
| 3
| 1
| 25
| 38.91
|
COC1=CC(=CN1C(=S)NO)C#N
|
COc1cc(C#N)cn1C(=S)NO
| false
|
CCC1CC(CC)C(C(C)CC)C1
|
c1cc[nH]c1
| 197.219
| 48.6172
| 0.48018
| 5
| 2
| 20
| 70.21
|
CN(C(=C)CCC=O)S(=O)(=O)C#C
|
C#CS(=O)(=O)N(C)C(=C)CCC=O
| false
|
CCCCC(C)C(C)C(C)(C)CC
| 201.247
| 49.9538
| 0.3315
| 3
| 0
| 24
| 54.45
|
|
NC1COC2=C(CCC2)NS1(=O)=O
|
NC1COC2=C(CCC2)NS1(=O)=O
| true
|
CC1CCC2CCCC2CC1(C)C
|
O=S1(=O)CCOC2=C(CCC2)N1
| 204.251
| 46.8599
| -0.3837
| 4
| 2
| 25
| 81.42
|
NC1C2CC3=C(C=C(O)S3)C1CO2
|
NC1C2Cc3sc(O)cc3C1CO2
| false
|
CC1CC2CC3CCC(C3C)C2C1
|
c1cc2c(s1)CC1CC2CO1
| 197.259
| 50.1442
| 0.8195
| 4
| 2
| 24
| 55.48
|
CN1CCC2CCC2(C1)S(C)(=O)=O
|
CN1CCC2CCC2(S(C)(=O)=O)C1
| false
|
CC1CCC2CCC2(C(C)(C)C)C1
|
C1CC2CCC2CN1
| 203.307
| 52.4128
| 0.5153
| 3
| 0
| 30
| 37.38
|
COC1OCCNC(=S)NCC1N
|
COC1OCCNC(=S)NCC1N
| true
|
CCC1CCCCC(C)CCC1C
|
S=C1NCCCOCCN1
| 205.283
| 53.3278
| -1.2195
| 4
| 3
| 28
| 68.54
|
O=C1C(NCC#C)=NC2=NSC=C12
|
C#CCNC1=Nc2nscc2C1=O
| false
|
CCCCC1CC2CCCC2C1C
|
O=C1C=Nc2nscc21
| 191.215
| 50.3752
| 0.5922
| 5
| 1
| 18
| 54.35
|
O=C1C2CS(=O)(=O)C3CNC2C1N3
|
O=C1C2CS(=O)(=O)C3CNC2C1N3
| true
|
CC1C2CC3CCC2C1CC3(C)C
|
O=C1C2CS(=O)(=O)C3CNC2C1N3
| 202.235
| 44.7862
| -2.1302
| 5
| 2
| 23
| 75.27
|
COC1CC(CO1)C1=NNC(=O)S1
|
COC1CC(c2n[nH]c(=O)s2)CO1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
O=c1[nH]nc(C2CCOC2)s1
| 202.235
| 46.8417
| 0.3078
| 5
| 1
| 23
| 64.21
|
CC=C(CN)C1=C(N)SC=C1CO
|
CC=C(CN)c1c(CO)csc1N
| false
|
CCC(CC)C1C(C)CCC1CC
|
c1ccsc1
| 198.291
| 57.3596
| 1.1846
| 4
| 3
| 27
| 72.27
|
NC(CC1CS(=O)(=O)N1O)C1CN1
|
NC(CC1CS(=O)(=O)N1O)C1CN1
| true
|
CC(CC1CC(C)(C)C1C)C1CC1
|
O=S1(=O)CC(CCC2CN2)N1
| 207.255
| 45.5834
| -1.9212
| 5
| 3
| 26
| 105.57
|
OC1=CN=C(S1)C1(CC(=O)N1)C=C
|
C=CC1(c2ncc(O)s2)CC(=O)N1
| false
|
CCC1(C2CCC(C)C2)CC(C)C1
|
O=C1CC(c2nccs2)N1
| 196.231
| 48.4135
| 0.7499
| 4
| 2
| 21
| 62.22
|
O=CC=CC1CON=CNC(=S)N1
|
O=CC=CC1CON=CNC(=S)N1
| true
|
CCCCC1CCCCCC(C)C1
|
S=C1NC=NOCCN1
| 199.235
| 52.3054
| -0.4523
| 4
| 2
| 22
| 62.72
|
CC1OC(CCCC2CC2)S1(=O)=O
|
CC1OC(CCCC2CC2)S1(=O)=O
| true
|
CC1CC(CCCC2CC2)C1(C)C
|
O=S1(=O)COC1CCCC1CC1
| 204.291
| 49.8298
| 1.6838
| 3
| 0
| 29
| 43.37
|
CCOC=NNS(=O)(=O)C1(C)CC1
|
CCOC=NNS(=O)(=O)C1(C)CC1
| true
|
CCCCCCC(C)(C)C1(C)CC1
|
C1CC1
| 206.267
| 49.8125
| 0.4381
| 4
| 1
| 27
| 67.76
|
CNC(C)C(=O)C1CNS(=O)(=O)N1
|
CNC(C)C(=O)C1CNS(=O)(=O)N1
| true
|
CCC(C)C(C)C1CCC(C)(C)C1
|
O=S1(=O)NCCN1
| 207.255
| 47.3749
| -2.0304
| 4
| 3
| 26
| 87.3
|
NNC(=S)N(N)CC=CC(=C)CO
|
C=C(C=CCN(N)C(=S)NN)CO
| false
|
CCC(C)CCCC(C)C(C)CC
| 202.283
| 56.1803
| -0.985
| 4
| 4
| 27
| 87.54
|
|
NC12CC1(NC(=N)C2)C1=NC=CS1
|
N=C1CC2(N)CC2(c2nccs2)N1
| false
|
CC1CC2(C)CC2(C2CCCC2)C1
|
N=C1CC2CC2(c2nccs2)N1
| 194.263
| 50.8068
| 0.41017
| 4
| 3
| 23
| 74.79
|
CC12CCN1C(=S)NC(CC#C)=C2
|
C#CCC1=CC2(C)CCN2C(=S)N1
| false
|
CCCC1CC(C)C2CCC2(C)C1
|
S=C1NC=CC2CCN12
| 192.287
| 56.9947
| 1.2461
| 1
| 1
| 25
| 15.27
|
OC1=C(Cl)C(CCC(=C)C=O)=CS1
|
C=C(C=O)CCc1csc(O)c1Cl
| false
|
CCC(C)CCC1CCC(C)C1C
|
c1ccsc1
| 216.689
| 54.5188
| 2.7948
| 3
| 1
| 22
| 37.3
|
NC(=S)N1C2CC3C1C=CCC23N
|
NC(=S)N1C2C=CCC3(N)C2CC13
| false
|
CC(C)C1C2CCCC3(C)C2CC13
|
C1=CC2NC3CC2C3C1
| 195.291
| 54.9828
| -0.0399
| 2
| 2
| 26
| 55.28
|
CCC(C)NS(=O)(=O)C(CO)OC
|
CCC(C)NS(=O)(=O)C(CO)OC
| true
|
CCC(C)CC(C)(C)C(CC)CC
| 211.283
| 49.6913
| -0.3309
| 4
| 2
| 30
| 75.63
|
|
CC=NN=C1OC2=NSC(C)=C2O1
|
CC=NN=c1oc2nsc(C)c2o1
| false
|
CCCCC1CC2CCC(C)C2C1
|
N=c1oc2csnc2o1
| 197.219
| 48.618
| 1.69712
| 6
| 0
| 20
| 63.89
|
CN1C(=S)NCC11C=CCC2NC12
|
CN1C(=S)NCC12C=CCC1NC12
| false
|
CC1CCC2(CCCC3CC32)C1C
|
S=C1NCC2(C=CCC3NC32)N1
| 195.291
| 55.5634
| -0.1546
| 2
| 2
| 26
| 37.21
|
OCC1CC(C1O)C1=CSC(=O)N1
|
O=c1[nH]c(C2CC(CO)C2O)cs1
| false
|
CCC1CC(C2CCC(C)C2)C1C
|
O=c1[nH]c(C2CCC2)cs1
| 201.247
| 48.8803
| -0.1069
| 4
| 3
| 24
| 73.32
|
CCOC(C#C)C1=C(SN=C1)C#C
|
C#Cc1sncc1C(C#C)OCC
| false
|
CCCC(CC)C1CCCC1CC
|
c1cnsc1
| 191.255
| 53.249
| 1.8352
| 3
| 0
| 22
| 22.12
|
COC1CC2C3CN3S(=O)(=O)OC12
|
COC1CC2C1OS(=O)(=O)N1CC21
| false
|
CCC1CC2C1CC(C)(C)C1CC21
|
O=S1(=O)OC2CCC2C2CN21
| 205.235
| 43.1908
| -0.6509
| 4
| 0
| 24
| 55.61
|
CC(C)(C=C)N1SC(=O)C(Cl)=C1O
|
C=CC(C)(C)n1sc(=O)c(Cl)c1O
| false
|
CCC(C)(C)C1CC(C)C(C)C1C
|
O=c1cc[nH]s1
| 219.693
| 54.7728
| 2.1899
| 4
| 1
| 23
| 42.23
|
CC(CS(N)(=O)=O)N1CCNC1=S
|
CC(CS(N)(=O)=O)N1CCNC1=S
| true
|
CC1CCCC1C(C)CC(C)(C)C
|
S=C1NCCN1
| 223.323
| 54.7429
| -1.1465
| 3
| 2
| 26
| 75.43
|
CNC1=CC2=C(S1)C(O)C(C)N2C
|
CNc1cc2c(s1)C(O)C(C)N2C
| false
|
CCC1CC2C(C)C(C)C(C)C2C1
|
c1cc2c(s1)CCN2
| 198.291
| 56.6905
| 1.6615
| 4
| 2
| 27
| 35.5
|
C=CCN1C(C=O)S(=O)(=O)CC1=N
|
C=CCN1C(=N)CS(=O)(=O)C1C=O
| false
|
CCCC1C(C)CC(C)(C)C1CC
|
N=C1CS(=O)(=O)CN1
| 202.235
| 48.2685
| -0.59493
| 4
| 1
| 23
| 78.3
|
CCOC(=C(C)C)C(=O)S(O)(=O)=O
|
CCOC(C(=O)S(=O)(=O)O)=C(C)C
| false
|
CCCC(C(C)C)C(C)C(C)(C)C
| 208.235
| 46.5556
| 0.7312
| 4
| 1
| 25
| 80.67
|
|
ON1C=NCC2CC=CC2S1(=O)=O
|
O=S1(=O)C2C=CCC2CN=CN1O
| false
|
CC1CCCC2CCCC2C1(C)C
|
O=S1(=O)NC=NCC2CC=CC21
| 202.235
| 46.9393
| -0.006
| 4
| 1
| 23
| 69.97
|
CC1=C(C)C(C#CC#C)=C(S1)C=O
|
C#CC#Cc1c(C=O)sc(C)c1C
| false
|
CCCCC1C(CC)CC(C)C1C
|
c1ccsc1
| 188.251
| 54.8915
| 2.16214
| 2
| 0
| 21
| 17.07
|
O=C1ON=CS(=O)(=O)CCC1C#C
|
C#CC1CCS(=O)(=O)C=NOC1=O
| false
|
CCC1CCC(C)(C)CCCC1C
|
O=C1CCCS(=O)(=O)C=NO1
| 201.203
| 45.3108
| -0.4592
| 5
| 0
| 20
| 72.8
|
O=S1(=O)NCC2=CCCCC2CO1
|
O=S1(=O)NCC2=CCCCC2CO1
| true
|
CC1(C)CCC2CCCCC2CC1
|
O=S1(=O)NCC2=CCCCC2CO1
| 203.263
| 48.2985
| 0.5775
| 3
| 1
| 26
| 55.4
|
CC1OCCC2C1(N)COS2(=O)=O
|
CC1OCCC2C1(N)COS2(=O)=O
| true
|
CC1CCCC2C(C)(C)CCC12C
|
O=S1(=O)OCC2COCCC21
| 207.251
| 45.6092
| -0.7787
| 5
| 1
| 26
| 78.62
|
OCC1(CC2=NSN=C12)C(=O)C=C
|
C=CC(=O)C1(CO)Cc2nsnc21
| false
|
CCC(C)C1(CC)CC2CCCC21
|
C1Cc2nsnc21
| 196.231
| 47.5808
| 0.0794
| 5
| 1
| 21
| 63.08
|
CC1OS(=O)(=O)C(C)(C)C1C=NN
|
CC1OS(=O)(=O)C(C)(C)C1C=NN
| true
|
CCCC1C(C)CC(C)(C)C1(C)C
|
O=S1(=O)CCCO1
| 206.267
| 49.7152
| 0.0742
| 5
| 1
| 27
| 81.75
|
NN=CC1C=CCC1OS(N)(=O)=O
|
NN=CC1C=CCC1OS(N)(=O)=O
| true
|
CCCC1CCCC1CC(C)(C)C
|
C1=CCCC1
| 205.239
| 47.9066
| -0.9043
| 5
| 2
| 24
| 107.77
|
NC1C2C3CCC3C3NC(=S)NC123
|
NC1C2C3CCC3C3NC(=S)NC132
| false
|
CC1CC2C3CCC3C3C(C)C23C1
|
S=C1NC2C3CCC3C3CC32N1
| 195.291
| 53.0678
| -0.4316
| 2
| 3
| 26
| 50.08
|
ON=C1CC2C(CC3=C2C=CS3)O1
|
ON=C1CC2c3ccsc3CC2O1
| false
|
CCC1CC2CC3CCCC3C2C1
|
N=C1CC2c3ccsc3CC2O1
| 195.243
| 49.4755
| 1.9644
| 4
| 1
| 22
| 41.82
|
O=C1CCC=CC11OC2=NSC=C12
|
O=C1CCC=CC12Oc1nscc12
| false
|
CC1CCCCC12CC1CCCC12
|
O=C1CCC=CC12Oc1nscc12
| 193.227
| 47.801
| 1.6499
| 4
| 0
| 20
| 39.19
|
CS(=O)(=O)C12CC(C1)N=C(N2)C#N
|
CS(=O)(=O)C12CC(C1)N=C(C#N)N2
| false
|
CCC1CC2CC(C(C)(C)C)(C1)C2
|
C1=NC2CC(C2)N1
| 199.235
| 46.7805
| -0.58502
| 5
| 1
| 22
| 82.32
|
O=C1C2CCC(OS(=O)(=O)C2)C1=O
|
O=C1C(=O)C2CCC1CS(=O)(=O)O2
| false
|
CC1C2CCC(CC(C)(C)C2)C1C
|
O=C1C(=O)C2CCC1CS(=O)(=O)O2
| 204.203
| 41.3978
| -0.7368
| 5
| 0
| 21
| 77.51
|
C=COCC=CCNC1=CSC=N1
|
C=COCC=CCNc1cscn1
| false
|
CCCCCCCCC1CCCC1
|
c1cscn1
| 196.275
| 55.8927
| 2.2713
| 4
| 1
| 25
| 34.15
|
CC=CC1C(CC=C)=CCS1(=O)=O
|
C=CCC1=CCS(=O)(=O)C1C=CC
| false
|
CCCC1CCC(C)(C)C1CCC
|
O=S1(=O)CC=CC1
| 198.287
| 55.2858
| 1.862
| 2
| 0
| 27
| 34.14
|
CNC1=NC=C(S1)C(N)CCC#C
|
C#CCCC(N)c1cnc(NC)s1
| false
|
CCCCC(C)C1CCC(CC)C1
|
c1cscn1
| 195.291
| 56.6561
| 1.598
| 4
| 2
| 26
| 50.94
|
O=S1(=O)NC=COC2CCC3C2C13
|
O=S1(=O)NC=COC2CCC3C2C31
| false
|
CC1(C)CCCCC2CCC3C2C31
|
O=S1(=O)NC=COC2CCC3C2C31
| 201.247
| 46.0705
| 0.1842
| 3
| 1
| 24
| 55.4
|
O=C1CC2C1CCOC1=C2C=NS1
|
O=C1CC2c3cnsc3OCCC12
| false
|
CC1CC2C1CCCC1CCCC12
|
O=C1CC2c3cnsc3OCCC12
| 195.243
| 48.081
| 1.5982
| 4
| 0
| 22
| 39.19
|
CNCC1=C(CS(O)(=O)=O)N=NO1
|
CNCc1onnc1CS(=O)(=O)O
| false
|
CCCC1CCCC1CC(C)(C)C
|
c1conn1
| 207.211
| 42.3143
| -0.8232
| 6
| 2
| 22
| 105.32
|
CS(=O)(=O)C1=C(C=C)N(C=C)C=N1
|
C=Cc1c(S(C)(=O)=O)ncn1C=C
| false
|
CCC1CCC(C(C)(C)C)C1CC
|
c1c[nH]cn1
| 198.247
| 51.8148
| 1.0301
| 4
| 0
| 23
| 51.96
|
CC1OC11CN(C2CC1C2)C(N)=S
|
CC1OC12CN(C(N)=S)C1CC2C1
| false
|
CC(C)C1CC2(CC2C)C2CC1C2
|
C1C2CC1C1(CN2)CO1
| 198.291
| 53.2814
| 0.4817
| 2
| 1
| 27
| 41.79
|
CC(O)(C=CS(=O)(=O)CC#C)C#C
|
C#CCS(=O)(=O)C=CC(C)(O)C#C
| false
|
CCCC(C)(C)CCC(C)(C)CC
| 198.243
| 51.2166
| -0.0677
| 3
| 1
| 23
| 54.37
|
|
CC1CCN(N=C)C(=N1)S(O)(=O)=O
|
C=NN1CCC(C)N=C1S(=O)(=O)O
| false
|
CCC1CCC(C)CC1C(C)(C)C
|
C1=NCCCN1
| 205.239
| 49.3176
| -0.06
| 5
| 1
| 24
| 82.33
|
NC1=NSC(NC2COC2C=O)=C1
|
Nc1cc(NC2COC2C=O)sn1
| false
|
CCC1CCC1CC1CCC(C)C1
|
c1cc(NC2COC2)sn1
| 199.235
| 49.7411
| 0.1035
| 6
| 2
| 22
| 77.24
|
O=C1OC(=CC1C1=CC=CS1)C#C
|
C#CC1=CC(c2cccs2)C(=O)O1
| false
|
CCC1CC(C)C(C2CCCC2)C1
|
O=C1OC=CC1c1cccs1
| 190.223
| 50.068
| 1.9056
| 3
| 0
| 19
| 26.3
|
COC1=NN=C2C=C(O)C(Cl)=CN12
|
COc1nnc2cc(O)c(Cl)cn12
| false
|
CCC1CCC2CC(C)C(C)CC12
|
c1ccn2cnnc2c1
| 199.597
| 46.2138
| 1.0969
| 5
| 1
| 19
| 59.65
|
OC1C2=CSN=C2C11COC(=O)C1
|
O=C1CC2(CO1)c1nscc1C2O
| false
|
CC1CCC2(C1)C(C)C1CCCC12
|
O=C1CC2(CO1)Cc1csnc12
| 197.215
| 44.3278
| 0.3748
| 5
| 1
| 20
| 59.42
|
COC=CCOCC1=NC(=O)NS1
|
COC=CCOCc1nc(=O)[nH]s1
| false
|
CCCCCCCC1CCC(C)C1
|
O=c1ncs[nH]1
| 202.235
| 48.5397
| 0.5081
| 5
| 1
| 23
| 64.21
|
NC(=S)N1NC2C3CC(C3=O)C2=C1
|
NC(=S)N1C=C2C3CC(C3=O)C2N1
| false
|
CC(C)C1CC2C3CC(C3C)C2C1
|
O=C1C2CC1C1NNC=C21
| 195.247
| 50.2351
| -0.4785
| 3
| 2
| 22
| 58.36
|
CC(CS(O)(=O)=O)C1(C)OC1C#C
|
C#CC1OC1(C)C(C)CS(=O)(=O)O
| false
|
CCC1CC1(C)C(C)CC(C)(C)C
|
C1CO1
| 204.247
| 47.6906
| 0.301
| 3
| 1
| 25
| 66.9
|
CC1N2C(=S)NNC3C=CC(O)C123
|
CC1N2C(=S)NNC3C=CC(O)C312
| false
|
CC1CCC2CCC(C)C23C(C)C13
|
S=C1NNC2C=CCC23CN13
| 197.263
| 51.8362
| -0.8787
| 3
| 3
| 24
| 47.3
|
CC1=NS(=O)(=O)C2=C1NCCC2=C
|
C=C1CCNC2=C1S(=O)(=O)N=C2C
| false
|
CC1CC(C)(C)C2C(C)CCCC12
|
C=C1CCNC2=C1S(=O)(=O)N=C2
| 198.247
| 50.8145
| 0.5518
| 3
| 1
| 23
| 58.53
|
CCC1NC1C1=C(C)SN=C1OC
|
CCC1NC1c1c(OC)nsc1C
| false
|
CCC1CC1C1C(C)CCC1CC
|
c1nscc1C1CN1
| 198.291
| 53.3587
| 1.88302
| 4
| 1
| 27
| 44.06
|
CCC(C(NC)=NO)C1=CSC=N1
|
CCC(C(=NO)NC)c1cscn1
| false
|
CCC(CC)C(CC)C1CCCC1
|
c1cscn1
| 199.279
| 53.4272
| 1.6438
| 4
| 2
| 26
| 57.51
|
NC(=N)NC1=C2C3CC(O3)C2=CS1
|
N=C(N)Nc1scc2c1C1CC2O1
| false
|
CC(C)CC1CCC2C3CC(C3)C12
|
c1scc2c1C1CC2O1
| 195.247
| 51.0398
| 1.56957
| 3
| 3
| 22
| 71.13
|
OC1=CC(=O)NC(=C1)C1=CSN=C1
|
O=c1cc(O)cc(-c2cnsc2)[nH]1
| false
|
CC1CC(C)CC(C2CCCC2)C1
|
O=c1cccc(-c2cnsc2)[nH]1
| 194.215
| 49.8355
| 1.204
| 4
| 2
| 19
| 65.98
|
NC(=S)NC1=CC=C(C=CO)C=N1
|
NC(=S)Nc1ccc(C=CO)cn1
| false
|
CCCC1CCC(CC(C)C)CC1
|
c1ccncc1
| 195.247
| 56.3079
| 1.2658
| 3
| 3
| 22
| 71.17
|
C=CCC1=CC2NC2C2=C1SC=C2
|
C=CCC1=CC2NC2c2ccsc21
| false
|
CCCC1CC2CC2C2CCCC12
|
C1=CC2NC2c2ccsc21
| 189.283
| 56.7747
| 2.7341
| 2
| 1
| 24
| 21.94
|
CC12NC1CC1C2N(O)C(=S)N1O
|
CC12NC1CC1C2N(O)C(=S)N1O
| true
|
CC1C(C)C2CC3CC3(C)C2C1C
|
S=C1NC2CC3NC3C2N1
| 201.251
| 47.3707
| -0.4613
| 4
| 3
| 24
| 68.88
|
NC1=C(SN=C1)C(=O)OCC1CN1
|
Nc1cnsc1C(=O)OCC1CN1
| false
|
CC1CCCC1C(C)CCC1CC1
|
O=C(OCC1CN1)c1ccns1
| 199.235
| 48.5996
| -0.1461
| 6
| 2
| 22
| 87.15
|
NCC1=CC(CO)C=C1S(O)(=O)=O
|
NCC1=CC(CO)C=C1S(=O)(=O)O
| false
|
CCC1CC(CC)C(C(C)(C)C)C1
|
C1=CCC=C1
| 205.235
| 47.3448
| -0.7347
| 4
| 3
| 24
| 100.62
|
CNC1C(=O)COS(=O)(=O)C11CC1
|
CNC1C(=O)COS(=O)(=O)C12CC2
| false
|
CCC1C(C)CCC(C)(C)C12CC2
|
O=C1COS(=O)(=O)C2(CC2)C1
| 205.235
| 44.6915
| -0.9639
| 5
| 1
| 24
| 72.47
|
CN1C=NN=CC(C)(C)N(O)C1=S
|
CN1C=NN=CC(C)(C)N(O)C1=S
| true
|
CC1CCCCC(C)(C)C(C)C1C
|
S=C1NC=NN=CCN1
| 200.267
| 55.0495
| 0.7006
| 4
| 1
| 25
| 51.43
|
NC(=N)N1CC(=C)S(=O)(=O)NC=C1
|
C=C1CN(C(=N)N)C=CNS1(=O)=O
| false
|
CC(C)C1CCCC(C)(C)C(C)C1
|
C=C1CNC=CNS1(=O)=O
| 202.239
| 48.9556
| -0.90023
| 3
| 3
| 23
| 99.28
|
CC1=C(C(N)=O)C2=CSC=C2CC1
|
CC1=C(C(N)=O)c2cscc2CC1
| false
|
CC(C)C1C(C)CCC2CCCC21
|
C1=Cc2cscc2CC1
| 193.271
| 54.4284
| 1.9531
| 2
| 1
| 24
| 43.09
|
NNC(=O)C(CO)N1CCS1(=O)=O
|
NNC(=O)C(CO)N1CCS1(=O)=O
| true
|
CCC(C)C(CC)C1CCC1(C)C
|
O=S1(=O)CCN1
| 209.227
| 43.6967
| -3.0174
| 5
| 3
| 24
| 112.73
|
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