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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=C(N=C(CO)S1)C#CC=O
|
CCc1sc(CO)nc1C#CC=O
| false
|
CCCCC1CC(CC)CC1CC
|
c1cscn1
| 195.243
| 50.3568
| 0.7482
| 4
| 1
| 22
| 50.19
|
CC1=NNC2=C(SC=C2)C(=C)C1O
|
C=C1c2sccc2NN=C(C)C1O
| false
|
CC1CCC2CCCC2C(C)C1C
|
C=C1CC=NNc2ccsc21
| 194.259
| 56.0915
| 1.9236
| 4
| 2
| 23
| 44.62
|
CCC(=C)C1CN1C1=CSC=C1O
|
C=C(CC)C1CN1c1cscc1O
| false
|
CCC(C)C1CC1C1CCCC1C
|
c1cc(N2CC2)cs1
| 195.287
| 56.5488
| 2.6085
| 3
| 1
| 26
| 23.24
|
NC1=C2CN=CN(O)C(=N)C2=CS1
|
N=C1c2csc(N)c2CN=CN1O
| false
|
CC1CCCC2C(C)CCC2C1C
|
N=C1NC=NCc2cscc21
| 196.235
| 51.3816
| 0.88877
| 5
| 3
| 21
| 85.7
|
CC(C)(O)C(=C)C#CS(=O)(=O)NO
|
C=C(C#CS(=O)(=O)NO)C(C)(C)O
| false
|
CCC(C)(C)CCC(C)C(C)(C)C
| 205.235
| 47.0558
| -0.417
| 4
| 3
| 24
| 86.63
|
|
CC1CN2C(C=C)C2(CO)S1(=O)=O
|
C=CC1N2CC(C)S(=O)(=O)C12CO
| false
|
CCC1C2CC(C)C(C)(C)C12CC
|
O=S1(=O)CCN2CC21
| 203.263
| 48.8896
| -0.6379
| 4
| 1
| 26
| 57.38
|
N=CNC=C1CC2=C(C1)SC(=N)N2
|
N=CNC=C1Cc2[nH]c(=N)sc2C1
| false
|
CCCCC1CC2CC(C)CC2C1
|
C=C1Cc2[nH]c(=N)sc2C1
| 194.263
| 51.9348
| 0.73484
| 3
| 4
| 23
| 75.52
|
CN1N=CC2=C(CC1C#C)SC=N2
|
C#CC1Cc2scnc2C=NN1C
| false
|
CCC1CC2CCCC2CCC1C
|
C1=NNCCc2scnc21
| 191.259
| 53.796
| 0.9667
| 4
| 0
| 22
| 28.49
|
NCC1=NC2=C(NCC2CC#C)S1
|
C#CCC1CNc2sc(CN)nc21
| false
|
CCCC1CCC2CC(CC)CC12
|
c1nc2c(s1)NCC2
| 193.275
| 54.6861
| 1.1342
| 4
| 2
| 24
| 50.94
|
CCCC1C(=O)C2CCN2S1(=O)=O
|
CCCC1C(=O)C2CCN2S1(=O)=O
| true
|
CCCC1C(C)C2CCC2C1(C)C
|
O=C1CS(=O)(=O)N2CCC12
| 203.263
| 47.7338
| 0.1419
| 3
| 0
| 26
| 54.45
|
CC1CON(CCC1O)S(N)(=O)=O
|
CC1CON(S(N)(=O)=O)CCC1O
| false
|
CC1CCC(C(C)(C)C)CCC1C
|
C1CCNOCC1
| 210.255
| 45.553
| -1.1758
| 4
| 2
| 27
| 92.86
|
OC1=CSC=C1C(=C)C(C#C)C#C
|
C#CC(C#C)C(=C)c1cscc1O
| false
|
CCC(CC)C(C)C1CCCC1C
|
c1ccsc1
| 188.251
| 56.1738
| 2.3495
| 2
| 1
| 21
| 20.23
|
NC1=NSC=C1C(=O)C1CCCN1
|
Nc1nscc1C(=O)C1CCCN1
| false
|
CC1CCCC1C(C)C1CCCC1
|
O=C(c1cnsc1)C1CCCN1
| 197.263
| 51.8816
| 0.66
| 5
| 2
| 24
| 68.01
|
CCN1C(=O)S(=O)(=O)C(N)=C1C=O
|
CCN1C(=O)S(=O)(=O)C(N)=C1C=O
| true
|
CCC1C(CC)C(C)C(C)(C)C1C
|
O=C1NC=CS1(=O)=O
| 204.207
| 43.9732
| -0.8166
| 5
| 1
| 21
| 97.54
|
CC(N)C1CC11CC(=O)NC(=S)N1
|
CC(N)C1CC12CC(=O)NC(=S)N2
| false
|
CC1CC(C)CC2(C1)CC2C(C)C
|
O=C1CC2(CC2)NC(=S)N1
| 199.279
| 52.9808
| -0.5133
| 3
| 3
| 26
| 67.15
|
CC1OS(=O)(=O)C=CNCC2OC12
|
CC1OS(=O)(=O)C=CNCC2OC12
| true
|
CC1CC(C)(C)CCCCC2CC12
|
O=S1(=O)C=CNCC2OC2CO1
| 205.235
| 45.2705
| -0.4369
| 5
| 1
| 24
| 67.93
|
ClC1=CN(C=C)N(CCC#N)C1=N
|
C=Cn1cc(Cl)c(=N)n1CCC#N
| false
|
CCCCC1C(CC)CC(C)C1C
|
N=c1cc[nH][nH]1
| 196.641
| 49.9037
| 1.43665
| 4
| 1
| 22
| 57.5
|
ON(C=C)C(=S)N(O)C1CC1C#C
|
C#CC1CC1N(O)C(=S)N(O)C=C
| false
|
CCC(C)C(C)C(C)C1CC1CC
|
C1CC1
| 198.247
| 50.774
| 0.8189
| 3
| 2
| 23
| 46.94
|
CC=CC1=C(C=NS1)N=CNC=O
|
CC=Cc1sncc1N=CNC=O
| false
|
CCCCCC1CCCC1CCC
|
c1cnsc1
| 195.247
| 54.1737
| 1.582
| 4
| 1
| 22
| 54.35
|
CC1CC(CONC(=S)N(C)N)C1
|
CC1CC(CONC(=S)N(C)N)C1
| true
|
CC1CC(CCCC(C)C(C)C)C1
|
C1CCC1
| 203.311
| 55.5241
| 0.6441
| 3
| 2
| 30
| 50.52
|
O=C1NC2C1CN(CC#C)S2(=O)=O
|
C#CCN1CC2C(=O)NC2S1(=O)=O
| false
|
CCCC1CC2C(C)CC2C1(C)C
|
O=C1NC2C1CNS2(=O)=O
| 200.219
| 44.7465
| -1.6629
| 3
| 1
| 21
| 66.48
|
OCC1C(O)C=C2C=CNC(=S)N12
|
OCC1C(O)C=C2C=CNC(=S)N21
| false
|
CCC1C(C)CC2CCCC(C)C21
|
S=C1NC=CC2=CCCN12
| 198.247
| 51.6763
| -0.6905
| 3
| 3
| 23
| 55.73
|
CC1(COC2=C1C=CS2)C=CC#N
|
CC1(C=CC#N)COc2sccc21
| false
|
CCCCC1(C)CCC2CCCC21
|
c1cc2c(s1)OCC2
| 191.255
| 51.919
| 2.47798
| 3
| 0
| 22
| 33.02
|
O=S1(=O)CC2C3NC3CCCON12
|
O=S1(=O)CC2C3NC3CCCON21
| false
|
CC1(C)CC2C3CC3CCCCC21
|
O=S1(=O)CC2C3NC3CCCON21
| 204.251
| 45.3115
| -0.9338
| 4
| 1
| 25
| 68.55
|
CC(C)C1N(C(N)=S)C1(C)C1CN1
|
CC(C)C1N(C(N)=S)C1(C)C1CN1
| true
|
CC(C)C1C(C(C)C)C1(C)C1CC1
|
C1NC1C1CN1
| 199.323
| 57.4461
| 0.3007
| 2
| 2
| 30
| 50.97
|
NC1C(=C)C(CC(N)=N)OS1(=O)=O
|
C=C1C(CC(=N)N)OS(=O)(=O)C1N
| false
|
CC(C)CC1CC(C)(C)C(C)C1C
|
C=C1COS(=O)(=O)C1
| 205.239
| 47.4393
| -1.11793
| 5
| 3
| 24
| 119.26
|
CC1NC(=S)N(O)C=CC1C(C)=O
|
CC(=O)C1C=CN(O)C(=S)NC1C
| false
|
CC(C)C1CCC(C)C(C)CC1C
|
S=C1NC=CCCN1
| 200.263
| 52.1322
| 0.6731
| 3
| 2
| 25
| 52.57
|
CC(O)C1CN(N)C(=N)S(=O)(=O)O1
|
CC(O)C1CN(N)C(=N)S(=O)(=O)O1
| true
|
CC(C)C1CC(C)C(C)C(C)(C)C1
|
N=C1NCCOS1(=O)=O
| 209.227
| 44.0937
| -1.79373
| 6
| 3
| 24
| 116.71
|
C=CC1CC23NC2(C1)S(=O)(=O)C=C3
|
C=CC1CC23C=CS(=O)(=O)C2(C1)N3
| false
|
CCC1CC23CCC(C)(C)C2(C1)C3
|
O=S1(=O)C=CC23CCCC21N3
| 197.259
| 49.5785
| 0.5628
| 3
| 1
| 24
| 56.08
|
N=C1NS(=O)(=O)CCC11C=NN=C1
|
N=C1NS(=O)(=O)CCC12C=NN=C2
| false
|
CC1CC(C)(C)CCC12CCCC2
|
N=C1NS(=O)(=O)CCC12C=NN=C2
| 200.223
| 48.6832
| -0.65663
| 5
| 2
| 21
| 94.74
|
CC1CNC(=S)N(C(=O)CO)C1=C
|
C=C1C(C)CNC(=S)N1C(=O)CO
| false
|
CCC(C)C1C(C)CCC(C)C1C
|
C=C1CCNC(=S)N1
| 200.263
| 52.8365
| -0.1548
| 3
| 2
| 25
| 52.57
|
CCC1(CN1)C1=NN=CC(Cl)=C1Cl
|
CCC1(c2nncc(Cl)c2Cl)CN1
| false
|
CCC1(C2CCCC(C)C2C)CC1
|
c1cnnc(C2CN2)c1
| 218.087
| 52.0237
| 1.9919
| 3
| 1
| 22
| 47.72
|
CC1(C)CCOS(=O)(=O)C=NOC1
|
CC1(C)CCOS(=O)(=O)C=NOC1
| true
|
CC1(C)CCCCC(C)(C)CCC1
|
O=S1(=O)C=NOCCCCO1
| 207.251
| 47.7138
| 0.7226
| 5
| 0
| 26
| 64.96
|
CCN(C(=S)NCCO)C1(C)CC1
|
CCN(C(=S)NCCO)C1(C)CC1
| true
|
CCCCC(C)C(CC)C1(C)CC1
|
C1CC1
| 202.323
| 57.7055
| 0.7276
| 2
| 2
| 31
| 35.5
|
CC(=C)C1C=NOC1(C)S(C)(=O)=O
|
C=C(C)C1C=NOC1(C)S(C)(=O)=O
| false
|
CC(C)C1CCCC1(C)C(C)(C)C
|
C1=NOCC1
| 203.263
| 51.1298
| 0.9555
| 4
| 0
| 26
| 55.73
|
OC1C2N(CCS2(=O)=O)C=NC1=N
|
N=C1N=CN2CCS(=O)(=O)C2C1O
| false
|
CC1CCC2CCC(C)(C)C2C1C
|
N=C1CC2N(C=N1)CCS2(=O)=O
| 203.223
| 46.5063
| -1.57703
| 5
| 2
| 22
| 93.82
|
CC1C(O)C11CC(OS1(=O)=O)C#N
|
CC1C(O)C12CC(C#N)OS2(=O)=O
| false
|
CCC1CC(C)(C)C2(C1)C(C)C2C
|
O=S1(=O)OCCC12CC2
| 203.219
| 41.9246
| -0.62192
| 5
| 1
| 22
| 87.39
|
CC1(CS(O)(=O)=O)NC(=O)CC1N
|
CC1(CS(=O)(=O)O)NC(=O)CC1N
| false
|
CC1CC(C)C(C)(CC(C)(C)C)C1
|
O=C1CCCN1
| 208.239
| 45.5557
| -1.5199
| 4
| 3
| 25
| 109.49
|
CC12NC(=S)NC1=NC=CC2=NO
|
CC12NC(=S)NC1=NC=CC2=NO
| true
|
CCC1CCCC2CC(C)CC12C
|
N=C1C=CN=C2NC(=S)NC12
| 196.235
| 53.0709
| -0.0212
| 4
| 3
| 21
| 69.01
|
NC1=CN=NC2=CC=C(O)C(Cl)=C12
|
Nc1cnnc2ccc(O)c(Cl)c12
| false
|
CC1CCC2CCCC(C)C2C1C
|
c1ccc2nnccc2c1
| 195.609
| 50.6252
| 1.571
| 4
| 2
| 19
| 72.03
|
CC1=C2C=C(N)N(N)C(=O)C2=CS1
|
Cc1scc2c(=O)n(N)c(N)cc12
| false
|
CC1CC2C(C)CCC2C(C)C1C
|
O=c1[nH]ccc2cscc12
| 195.247
| 55.3848
| 0.66742
| 5
| 2
| 22
| 74.04
|
CC(=NN(CC=O)C=O)S(N)(=O)=O
|
CC(=NN(C=O)CC=O)S(N)(=O)=O
| false
|
CCCC(CC)CC(C)C(C)(C)C
| 207.211
| 45.0502
| -1.7344
| 5
| 1
| 22
| 109.9
|
|
CS(=O)(=O)C1C2CC3(CCC3)OC12
|
CS(=O)(=O)C1C2CC3(CCC3)OC21
| false
|
CC(C)(C)C1C2CC3(CCC3)CC21
|
C1CC2(C1)CC1CC1O2
| 202.275
| 48.1938
| 0.741
| 3
| 0
| 27
| 43.37
|
CN(C)C1CN2C1CC1=CSN=C21
|
CN(C)C1CN2c3nscc3CC12
| false
|
CC(C)C1CC2C3CCCC3CC12
|
c1snc2c1CC1CCN21
| 195.291
| 54.427
| 0.818
| 4
| 0
| 26
| 19.37
|
CCC1=CC(=O)N(S1)C(=O)CC=O
|
CCc1cc(=O)n(C(=O)CC=O)s1
| false
|
CCCC(C)C1CC(CC)CC1C
|
O=c1ccs[nH]1
| 199.231
| 49.2645
| 0.7014
| 5
| 0
| 22
| 56.14
|
CC(C)C1NCCOC2=C1N=NS2
|
CC(C)C1NCCOc2snnc21
| false
|
CC(C)C1CCCCC2CCCC21
|
C1COc2snnc2CN1
| 199.279
| 50.9857
| 1.2172
| 5
| 1
| 26
| 47.04
|
CC1(C=C)C2C3CC3CS(=O)(=O)C12
|
C=CC1(C)C2C3CC3CS(=O)(=O)C21
| false
|
CCC1(C)C2C3CC3CC(C)(C)C21
|
O=S1(=O)CC2CC2C2CC21
| 198.287
| 50.9658
| 1.2416
| 2
| 0
| 27
| 34.14
|
CCCOC1=C(CO)C(SN1)=NO
|
CCCOc1[nH]sc(=NO)c1CO
| false
|
CCCCC1CCC(CC)C1CC
|
N=c1cc[nH]s1
| 204.251
| 47.728
| 0.6472
| 5
| 3
| 25
| 77.84
|
OC1(CS(=O)(=O)NC(C=C)=C1)C=C
|
C=CC1=CC(O)(C=C)CS(=O)(=O)N1
| false
|
CCC1CC(C)(C)CC(C)(CC)C1
|
O=S1(=O)CCC=CN1
| 201.247
| 50.3493
| -0.0936
| 3
| 2
| 24
| 66.4
|
CN1CC(=N)N(C1=S)C1=NOCC1
|
CN1CC(=N)N(C2=NOCC2)C1=S
| false
|
CC1CC(C)C(C2CCCC2)C1C
|
N=C1CNC(=S)N1C1=NOCC1
| 198.251
| 52.7977
| 0.22977
| 4
| 1
| 23
| 51.92
|
ClC1=CSC2=C1CONC(=N)CO2
|
N=C1COc2scc(Cl)c2CON1
| false
|
CC1CCCC2C(C)CCC2CC1
|
N=C1COc2sccc2CON1
| 218.665
| 50.4754
| 1.79237
| 4
| 2
| 20
| 54.34
|
CS(=O)(=O)C(=O)CC(CO)N1CC1
|
CS(=O)(=O)C(=O)CC(CO)N1CC1
| true
|
CCC(CC(C)C(C)(C)C)C1CC1
|
C1CN1
| 207.251
| 46.9146
| -1.3758
| 5
| 1
| 26
| 74.45
|
CC(OCOC1=C(N)C=CS1)C#C
|
C#CC(C)OCOc1sccc1N
| false
|
CCC(C)CCCC1CCCC1C
|
c1ccsc1
| 197.259
| 53.6064
| 1.7049
| 4
| 1
| 24
| 44.48
|
C=CC1(NCC2=NSC=C12)C1CN1
|
C=CC1(C2CN2)NCc2nscc21
| false
|
CCC1(C2CC2)CCC2CCCC21
|
c1snc2c1C(C1CN1)NC2
| 193.275
| 52.6194
| 0.5994
| 4
| 2
| 24
| 46.86
|
CC1=CN2C(CCC(O)C2=N)=C1Cl
|
Cc1cn2c(c1Cl)CCC(O)C2=N
| false
|
CC1CC2C(C)C(C)CCC2C1C
|
N=C1CCCc2cccn21
| 198.653
| 51.6315
| 1.58239
| 3
| 2
| 24
| 49.01
|
C1CN=C2NN=C(OC=CCN1)S2
|
C1=COC2=NNC(=NCCNC1)S2
| false
|
C1CCCCC2CCC(CCC1)C2
|
C1=COC2=NNC(=NCCNC1)S2
| 198.251
| 53.5584
| 0.0833
| 6
| 2
| 23
| 58.01
|
CCC1CC2CC2(N1C)S(N)(=O)=O
|
CCC1CC2CC2(S(N)(=O)=O)N1C
| false
|
CCC1CC2CC2(C(C)(C)C)C1C
|
C1CC2CC2N1
| 204.295
| 50.4042
| 0.1052
| 3
| 1
| 29
| 63.4
|
O=C1SNC2=C1C(CC1CO1)CO2
|
O=c1s[nH]c2c1C(CC1CO1)CO2
| false
|
CC1CCC2CCC(CC3CC3)C12
|
O=c1s[nH]c2c1C(CC1CO1)CO2
| 199.231
| 47.5327
| 0.7013
| 4
| 1
| 22
| 54.62
|
O=C1NSN=C1C1=CC(CO1)C#C
|
C#CC1C=C(c2ns[nH]c2=O)OC1
| false
|
CCC1CCC(C2CCCC2C)C1
|
O=c1[nH]snc1C1=CCCO1
| 194.215
| 48.9867
| 0.4519
| 4
| 1
| 19
| 54.98
|
O=S1(=O)OCC2CC3(CNN=C3)C12
|
O=S1(=O)OCC2CC3(C=NNC3)C21
| false
|
CC1(C)CCC2CC3(CCCC3)C21
|
O=S1(=O)OCC2CC3(C=NNC3)C21
| 202.235
| 45.6945
| -0.6897
| 5
| 1
| 23
| 67.76
|
CC1=C(N)N(C=C)C(S1)=NC1CC1
|
C=Cn1c(N)c(C)sc1=NC1CC1
| false
|
CCC1C(CC2CC2)CC(C)C1C
|
c1csc(=NC2CC2)[nH]1
| 195.291
| 56.4304
| 1.60382
| 4
| 1
| 26
| 43.31
|
ClC1=CSC(CCN2CCN=C2)=C1
|
Clc1csc(CCN2C=NCC2)c1
| false
|
CC1CCC(CCC2CCCC2)C1
|
C1=NCCN1CCc1cccs1
| 214.721
| 57.965
| 2.2879
| 3
| 0
| 24
| 15.6
|
NN1C(=S)NCCOC(C=C)C1=O
|
C=CC1OCCNC(=S)N(N)C1=O
| false
|
CCC1CCCCC(C)C(C)C1C
|
O=C1COCCNC(=S)N1
| 201.251
| 51.5711
| -0.852
| 4
| 2
| 24
| 67.59
|
CC1=CC(CC=O)(C#N)S(=O)(=O)N1
|
CC1=CC(C#N)(CC=O)S(=O)(=O)N1
| false
|
CCCC1(CC)CC(C)CC1(C)C
|
O=S1(=O)CC=CN1
| 200.219
| 44.8375
| -0.32542
| 4
| 1
| 21
| 87.03
|
OC12C3OC4C3NC1CS(=O)(=O)C24
|
O=S1(=O)CC2NC3C4OC3C2(O)C41
| false
|
CC1(C)CC2CC3C4CC3C2(C)C41
|
O=S1(=O)CC2NC3C4OC3C1C24
| 203.219
| 41.8973
| -2.3641
| 5
| 2
| 22
| 75.63
|
CC1C2CCNS(=O)(=O)C(C)(O)C12
|
CC1C2CCNS(=O)(=O)C(C)(O)C12
| true
|
CC1C2CCCC(C)(C)C(C)(C)C12
|
O=S1(=O)CC2CC2CCN1
| 205.279
| 48.3073
| -0.0999
| 3
| 2
| 28
| 66.4
|
O=S1(=O)CC=CN1NCCC1CO1
|
O=S1(=O)CC=CN1NCCC1CO1
| true
|
CC1(C)CCCC1CCCC1CC1
|
O=S1(=O)CC=CN1NCCC1CO1
| 204.251
| 47.1255
| -0.561
| 4
| 1
| 25
| 61.94
|
NC1C2=NSC=C2C(=C)C1(N)C#C
|
C#CC1(N)C(=C)c2csnc2C1N
| false
|
CCC1(C)C(C)C2CCCC2C1C
|
C=C1CCc2nscc21
| 191.259
| 53.8278
| 0.5004
| 4
| 2
| 22
| 64.93
|
CC1(O)C2CCC(C)(C)N2S1(=O)=O
|
CC1(C)CCC2N1S(=O)(=O)C2(C)O
| false
|
CC1(C)CCC2C1C(C)(C)C2(C)C
|
O=S1(=O)CC2CCCN21
| 205.279
| 48.4836
| 0.2813
| 3
| 1
| 28
| 57.61
|
CCC1=CC(=C)NC(=S)NN2CC12
|
C=C1C=C(CC)C2CN2NC(=S)N1
| false
|
CCC1CC(C)CC(C)CC2CC12
|
C=C1C=CC2CN2NC(=S)N1
| 195.291
| 56.8774
| 0.9134
| 2
| 2
| 26
| 27.07
|
CNN1C2C(COCC2O)S1(=O)=O
|
CNN1C2C(O)COCC2S1(=O)=O
| false
|
CCC1C2C(C)CCCC2C1(C)C
|
O=S1(=O)NC2CCOCC21
| 208.239
| 44.2203
| -2.1055
| 5
| 2
| 25
| 78.87
|
CCC1C2C1(NC(=O)S2(=O)=O)C=O
|
CCC1C2C1(C=O)NC(=O)S2(=O)=O
| false
|
CCC1C2C(C)(C)C(C)CC12CC
|
O=C1NC2CC2S1(=O)=O
| 203.219
| 43.8155
| -0.5295
| 4
| 1
| 22
| 80.31
|
N=C1NN=CC1S(=O)(=O)C1COC1
|
N=C1NN=CC1S(=O)(=O)C1COC1
| true
|
CC1CCCC1C(C)(C)C1CCC1
|
N=C1NN=CC1S(=O)(=O)C1COC1
| 203.223
| 46.6692
| -1.26513
| 5
| 2
| 22
| 91.61
|
O=S1(=O)CNN=CC2CNC3CC123
|
O=S1(=O)CNN=CC2CNC3CC231
| false
|
CC1(C)CCCCC2CCC3CC231
|
O=S1(=O)CNN=CC2CNC3CC231
| 201.251
| 48.0432
| -1.3218
| 5
| 2
| 24
| 70.56
|
CC(O)(CCNC(N)=S)C=CC#C
|
C#CC=CC(C)(O)CCNC(N)=S
| false
|
CCCCC(C)(C)CCCC(C)C
| 198.291
| 58.0019
| 0.1501
| 2
| 3
| 27
| 58.28
|
|
OC(=O)C1(O)CC=CC2=C1N=CS2
|
O=C(O)C1(O)CC=Cc2scnc21
| false
|
CC(C)C1(C)CCCC2CCCC21
|
C1=Cc2scnc2CC1
| 197.215
| 47.2976
| 0.8322
| 4
| 2
| 20
| 70.42
|
CNC(CC#N)C1NC2=NSN=C12
|
CNC(CC#N)C1Nc2nsnc21
| false
|
CCCC(CC)C1CC2CCCC21
|
C1Nc2nsnc21
| 195.251
| 49.3504
| 0.50638
| 6
| 2
| 22
| 73.63
|
O=C1SC=CN1C1=NCCOCC1
|
O=c1sccn1C1=NCCOCC1
| false
|
CC1CCCC1C1CCCCCC1
|
O=c1sccn1C1=NCCOCC1
| 198.247
| 51.715
| 0.5767
| 5
| 0
| 23
| 43.59
|
COC=CC1=NC2=C(N=NS2)C1=O
|
COC=CC1=Nc2snnc2C1=O
| false
|
CCCCC1CC2CCCC2C1C
|
O=C1C=Nc2snnc21
| 195.203
| 47.4835
| 0.967
| 6
| 0
| 18
| 64.44
|
C=C1C=NOCC#CC2=C1SC=N2
|
C=C1C=NOCC#Cc2ncsc21
| false
|
CC1CCCCCCC2CCCC12
|
C=C1C=NOCC#Cc2ncsc21
| 190.227
| 52.47
| 1.5238
| 4
| 0
| 19
| 34.48
|
CON=CC=CN(OC)S(N)(=O)=O
|
CON=CC=CN(OC)S(N)(=O)=O
| true
|
CCCCCCC(CC)C(C)(C)C
| 209.227
| 46.5962
| -0.8008
| 5
| 1
| 24
| 94.22
|
|
CC=C1C(=O)C(C#C)C2=C1N=NS2
|
C#CC1C(=O)C(=CC)c2nnsc21
| false
|
CCC1C(C)C(CC)C2CCCC12
|
C=C1C(=O)Cc2snnc21
| 190.227
| 50.141
| 1.2409
| 4
| 0
| 19
| 42.85
|
CC(CNCCC1=NC=NS1)C#C
|
C#CC(C)CNCCc1ncns1
| false
|
CCC(C)CCCCC1CCCC1
|
c1ncsn1
| 195.291
| 54.4797
| 0.9395
| 4
| 1
| 26
| 37.81
|
NC1=CC2=NC(CC=C)C=CN2S1
|
C=CCC1C=CN2SC(N)=CC2=N1
| false
|
CCCC1CCC2CC(C)CC2C1
|
C1=CN2SC=CC2=NC1
| 193.275
| 56.8774
| 1.6208
| 4
| 1
| 24
| 41.62
|
CC(=C)C(N)C1CN=C2SNC=C12
|
C=C(C)C(N)C1CN=C2SNC=C21
| false
|
CC(C)C(C)C1CCC2CCCC21
|
C1=C2CCN=C2SN1
| 195.291
| 57.3911
| 1.0534
| 4
| 2
| 26
| 50.41
|
CC(C=CS(N)(=O)=O)C1NCC=C1
|
CC(C=CS(N)(=O)=O)C1C=CCN1
| false
|
CC(CCC(C)(C)C)C1CCCC1
|
C1=CCNC1
| 202.279
| 52.3419
| -0.0473
| 3
| 2
| 27
| 72.19
|
CC1=C(C=C)N(O)S(=O)(=O)C2NC12
|
C=CC1=C(C)C2NC2S(=O)(=O)N1O
| false
|
CCC1C(C)C2CC2C(C)(C)C1C
|
O=S1(=O)NC=CC2NC21
| 202.235
| 46.154
| -0.2211
| 4
| 2
| 23
| 79.55
|
C1OC2=C(C=C3C=CC=C13)N=CS2
|
C1=CC2=Cc3ncsc3OCC2=C1
| false
|
C1CC2CCC3CCCC3CC2C1
|
C1=CC2=Cc3ncsc3OCC2=C1
| 189.239
| 52.809
| 2.4151
| 3
| 0
| 20
| 22.12
|
NCC1C2CC2N=C2NC(=O)SN12
|
NCC1C2CC2N=C2NC(=O)SN21
| false
|
CCC1C2CC(C)CC2CC2CC21
|
O=C1NC2=NC3CC3CN2S1
| 198.251
| 50.1341
| -0.2548
| 5
| 2
| 23
| 70.72
|
CC1CC(C1)C12CNS(=O)(=O)C1O2
|
CC1CC(C23CNS(=O)(=O)C2O3)C1
| false
|
CC1CC(C23CCC(C)(C)C2C3)C1
|
O=S1(=O)NCC2(C3CCC3)OC21
| 203.263
| 46.4145
| 0.0606
| 3
| 1
| 26
| 58.7
|
O=CN1CC2=C(CS1(=O)=O)C=CO2
|
O=CN1Cc2occc2CS1(=O)=O
| false
|
CCC1CC2CCCC2CC1(C)C
|
O=S1(=O)Cc2ccoc2CN1
| 201.203
| 42.9388
| 0.0814
| 4
| 0
| 20
| 67.59
|
CN1CC2CC(CO)N2C(=S)N1C
|
CN1CC2CC(CO)N2C(=S)N1C
| true
|
CCC1CC2CC(C)C(C)C(C)C12
|
S=C1NNCC2CCN12
| 201.295
| 54.1088
| -0.5013
| 3
| 1
| 28
| 29.95
|
CN1C(=S)NCC1=NC1=NCC=C1
|
CN1C(=S)NCC1=NC1=NCC=C1
| true
|
CC1CCC(CC2CCCC2)C1C
|
S=C1NCC(=NC2=NCC=C2)N1
| 194.263
| 57.2407
| 0.1731
| 3
| 1
| 23
| 39.99
|
O=C1CC2CCC1NC1=C2SN=N1
|
O=C1CC2CCC1Nc1nnsc12
| false
|
CC1CC2CCC1CC1CCCC21
|
O=C1CC2CCC1Nc1nnsc12
| 195.247
| 48.9187
| 1.1688
| 5
| 1
| 22
| 54.88
|
CC#CC=CCC(=C)NC(=S)NO
|
C=C(CC=CC#CC)NC(=S)NO
| false
|
CCCCCCC(C)CC(C)CC
| 196.275
| 57.0029
| 1.323
| 2
| 3
| 25
| 44.29
|
|
CN(C)C1=C(Cl)C(N(C)C)=C(N)O1
|
CN(C)c1oc(N)c(N(C)C)c1Cl
| false
|
CC(C)C1CC(C)C(C(C)C)C1C
|
c1ccoc1
| 203.673
| 56.7844
| 1.6472
| 4
| 1
| 27
| 45.64
|
CCN1C2CC2(C)CCN(O)C1=S
|
CCN1C(=S)N(O)CCC2(C)CC12
| false
|
CCC1C(C)C(C)CCC2(C)CC12
|
S=C1NCCC2CC2N1
| 200.307
| 54.5995
| 1.4667
| 2
| 1
| 29
| 26.71
|
CCCC1=NN2N=C(SC2=C1)C=O
|
CCCc1cc2sc(C=O)nn2n1
| false
|
CCCC1CC2CC(CC)CC2C1
|
c1cc2scnn2n1
| 195.247
| 50.2465
| 1.5558
| 5
| 0
| 22
| 47.26
|
CC1CC(CC2=CN=C(C)S2)N1C
|
Cc1ncc(CC2CC(C)N2C)s1
| false
|
CC1CCC(CC2CC(C)C2C)C1
|
c1ncc(CC2CCN2)s1
| 196.319
| 56.185
| 2.08662
| 3
| 0
| 29
| 16.13
|
NC1C=CC2C=NNS(=O)(=O)CC12
|
NC1C=CC2C=NNS(=O)(=O)CC12
| true
|
CC1CCC2CCCC(C)(C)CC12
|
O=S1(=O)CC2CC=CC2C=NN1
| 201.251
| 49.5099
| -0.9653
| 4
| 2
| 24
| 84.55
|
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