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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(=C)C2OC2C(C=O)S1(=O)=O
|
C=C1C2OC2C(C=O)S(=O)(=O)N1C
| false
|
CCC1C2CC2C(C)C(C)C1(C)C
|
C=C1NS(=O)(=O)CC2OC12
| 203.219
| 44.3358
| -0.8898
| 4
| 0
| 22
| 66.98
|
CCC(NC1=CSC=C1O)C(N)=N
|
CCC(Nc1cscc1O)C(=N)N
| false
|
CCC(CC1CCCC1C)C(C)C
|
c1ccsc1
| 199.279
| 55.5996
| 1.58017
| 4
| 4
| 26
| 82.13
|
NC1C2CCN2C2=C1SC=C2CO
|
NC1c2scc(CO)c2N2CCC12
| false
|
CCC1CCC2C(C)C3CCC3C12
|
c1cc2c(s1)CC1CCN21
| 196.275
| 52.9212
| 0.8325
| 4
| 2
| 25
| 49.49
|
CCC(O)C(CC=C)C1=NSC=N1
|
C=CCC(c1ncsn1)C(O)CC
| false
|
CCCC(C(C)CC)C1CCCC1
|
c1ncsn1
| 198.291
| 53.7618
| 1.9687
| 4
| 1
| 27
| 46.01
|
OS(=O)(=O)C1CC2(CCN2)C2NC12
|
O=S(=O)(O)C1CC2(CCN2)C2NC21
| false
|
CC(C)(C)C1CC2(CCC2)C2CC12
|
C1CC2(CCC3NC32)N1
| 204.251
| 46.016
| -1.281
| 4
| 3
| 25
| 88.34
|
CN1C=NC2=C(SC=N2)C=CC=N1
|
Cn1cnc2ncsc2cccn1
| false
|
CC1CCCCC2CCCC2CC1
|
c1cn[nH]cnc2ncsc2c1
| 192.247
| 51.809
| 1.5492
| 5
| 0
| 21
| 43.6
|
CC1(C2CNC2)C(=O)COS1(=O)=O
|
CC1(C2CNC2)C(=O)COS1(=O)=O
| true
|
CC1CCC(C)(C)C1(C)C1CCC1
|
O=C1COS(=O)(=O)C1C1CNC1
| 205.235
| 44.6435
| -1.1064
| 5
| 1
| 24
| 72.47
|
CS(=O)(=O)N1N=CCCNC2CC12
|
CS(=O)(=O)N1N=CCCNC2CC21
| false
|
CC(C)(C)C1CCCCCC2CC21
|
C1=NNC2CC2NCC1
| 203.267
| 49.9875
| -0.632
| 4
| 1
| 26
| 61.77
|
NC(=S)NC=C1C2CN(C2)CC1O
|
NC(=S)NC=C1C(O)CN2CC1C2
| false
|
CC(C)CCC1C(C)CC2CC1C2
|
C=C1CCN2CC1C2
| 199.279
| 53.9409
| -0.9902
| 3
| 3
| 26
| 61.52
|
CCCCC=NN1SC(=O)SC1=O
|
CCCCC=Nn1sc(=O)sc1=O
| false
|
CCCCCCC1CC(C)CC1C
|
O=c1[nH]sc(=O)s1
| 218.303
| 56.141
| 1.3556
| 6
| 0
| 23
| 51.43
|
COC1C(O)C11C=NN(C)S1(=O)=O
|
COC1C(O)C12C=NN(C)S2(=O)=O
| false
|
CCC1C(C)C12CCC(C)C2(C)C
|
O=S1(=O)NN=CC12CC2
| 206.223
| 44.7096
| -1.6243
| 5
| 1
| 23
| 79.2
|
CCON1SC(COC)=C(C)C1=O
|
CCOn1sc(COC)c(C)c1=O
| false
|
CCCC1CC(CCC)C(C)C1C
|
O=c1ccs[nH]1
| 203.263
| 51.15
| 0.81312
| 5
| 0
| 26
| 40.46
|
CC1N=C2N(O)SN=C2C(=O)C1C
|
CC1N=C2C(=NSN2O)C(=O)C1C
| false
|
CC1CC2C(C)CCC2C(C)C1C
|
O=C1CCN=C2NSN=C12
| 199.235
| 49.7195
| 0.7012
| 6
| 1
| 22
| 65.26
|
CCC1OCC=C1N1C=NSC1=O
|
CCC1OCC=C1n1cnsc1=O
| false
|
CCC1CCCC1C1CCCC1C
|
O=c1sncn1C1=CCOC1
| 198.247
| 50.678
| 0.9545
| 5
| 0
| 23
| 44.12
|
CN1CC(NCCN)S(=O)(=O)N=C1
|
CN1C=NS(=O)(=O)C(NCCN)C1
| false
|
CCCCC1CC(C)CCC1(C)C
|
O=S1(=O)CCNC=N1
| 206.271
| 50.8869
| -1.8357
| 5
| 2
| 27
| 87.79
|
OC1=C(SC=N1)N1CC1CCC#N
|
N#CCCC1CN1c1scnc1O
| false
|
CCCCC1CC1C1CCCC1C
|
c1ncc(N2CC2)s1
| 195.247
| 49.7598
| 1.34108
| 5
| 1
| 22
| 59.92
|
ON=C1ON2C(=O)CC(=C)C2=C1Cl
|
C=C1CC(=O)n2oc(=NO)c(Cl)c21
| false
|
CCC1CC2C(C)CC(C)C2C1C
|
C=C1CC(=O)n2oc(=N)cc21
| 200.581
| 43.335
| 1.0815
| 5
| 1
| 18
| 67.73
|
CNC(=S)NC(C)(CC=C)C1CO1
|
C=CCC(C)(NC(=S)NC)C1CO1
| false
|
CCCC(C)(CC(C)CC)C1CC1
|
C1CO1
| 200.307
| 57.7524
| 0.8139
| 2
| 2
| 29
| 36.59
|
OC1=CN(CS(=O)(=O)C2CN2)N=C1
|
O=S(=O)(Cn1cc(O)cn1)C1CN1
| false
|
CC1CCC(CC(C)(C)C2CC2)C1
|
O=S(=O)(Cn1cccn1)C1CN1
| 203.223
| 44.6023
| -1.1097
| 6
| 2
| 22
| 94.13
|
CC(CN)CCCC#CS(O)(=O)=O
|
CC(CN)CCCC#CS(=O)(=O)O
| false
|
CCC(C)CCCCCC(C)(C)C
| 205.279
| 51.394
| 0.6002
| 3
| 2
| 28
| 80.39
|
|
CC(O)C1=CSC(C2CC2)=C1CO
|
CC(O)c1csc(C2CC2)c1CO
| false
|
CCC1C(C(C)C)CCC1C1CC1
|
c1csc(C2CC2)c1
| 198.287
| 52.8506
| 2.1711
| 3
| 2
| 27
| 40.46
|
CC12COCC1=CC1C2OS1(=O)=O
|
CC12COCC1=CC1C2OS1(=O)=O
| true
|
CC1(C)CC2C1CC1CCCC12C
|
O=S1(=O)OC2C3COCC3=CC21
| 202.231
| 44.5898
| 0.0601
| 4
| 0
| 23
| 52.6
|
CN(OC=O)C(=S)N(N)CC(C)=C
|
C=C(C)CN(N)C(=S)N(C)OC=O
| false
|
CCCC(C)C(C)C(C)CC(C)C
| 203.267
| 53.2174
| 0.0429
| 4
| 1
| 26
| 58.8
|
|
OCC12COC(O1)C(C=C)S2(=O)=O
|
C=CC1C2OCC(CO)(O2)S1(=O)=O
| false
|
CCC1C2CCC(CC)(C2)C1(C)C
|
O=S1(=O)CC2OCC1O2
| 206.219
| 43.5466
| -0.9691
| 5
| 1
| 23
| 72.83
|
CN1C(C=NO)C2=C(SN=C2)C1=N
|
CN1C(=N)c2sncc2C1C=NO
| false
|
CCCC1C(C)C(C)C2CCCC12
|
N=C1NCc2cnsc21
| 196.235
| 49.7252
| 0.91497
| 5
| 2
| 21
| 72.57
|
CC1=NNC(=S)N(O)C(C=C1)C#C
|
C#CC1C=CC(C)=NNC(=S)N1O
| false
|
CCC1CCC(C)CCC(C)C1C
|
S=C1NCC=CC=NN1
| 195.247
| 54.2292
| 0.4996
| 3
| 2
| 22
| 47.86
|
CN1SC2=C(CN3CCN=C23)C1=N
|
Cn1sc2c(c1=N)CN1CCN=C21
| false
|
CC1CC2C3CCCC3CC2C1C
|
N=c1[nH]sc2c1CN1CCN=C21
| 194.263
| 50.9587
| 0.14187
| 5
| 1
| 23
| 44.38
|
COC(=C)NC(=S)N1C=CC(N)=N1
|
C=C(NC(=S)n1ccc(N)n1)OC
| false
|
CCC(C)CC(C)C1CCC(C)C1
|
c1cn[nH]c1
| 198.251
| 53.9201
| 0.3055
| 5
| 2
| 23
| 65.1
|
CCC(C)N(C)CCS(=O)(=O)C#C
|
C#CS(=O)(=O)CCN(C)C(C)CC
| false
|
CCC(C)C(C)CCC(C)(C)CC
| 203.307
| 55.0028
| 0.7222
| 3
| 0
| 30
| 37.38
|
|
CNC(=S)NN=CC1CC(O)C1N
|
CNC(=S)NN=CC1CC(O)C1N
| true
|
CCC(C)CCCC1CC(C)C1C
|
C1CCC1
| 202.283
| 55.3746
| -1.2258
| 4
| 4
| 27
| 82.67
|
CCC(CN)NC1=C(Cl)C=C(O)S1
|
CCC(CN)Nc1sc(O)cc1Cl
| false
|
CCC(CC)CC1CC(C)CC1C
|
c1ccsc1
| 220.725
| 57.7499
| 2.2563
| 4
| 3
| 26
| 58.28
|
CC1NC2CS(=O)(=O)C3CC3OC12
|
CC1NC2CS(=O)(=O)C3CC3OC12
| true
|
CC1CC2CC(C)(C)C3CC3CC12
|
O=S1(=O)CC2NCC2OC2CC21
| 203.263
| 47.2385
| -0.6988
| 4
| 1
| 26
| 55.4
|
CNCC1(CS(=O)(=O)C1)OCC#C
|
C#CCOC1(CNC)CS(=O)(=O)C1
| false
|
CCCCC1(CCC)CC(C)(C)C1
|
O=S1(=O)CCC1
| 203.263
| 50.0965
| -0.9772
| 4
| 1
| 26
| 55.4
|
O=S1(=O)CNC2CC22C=NNC=C12
|
O=S1(=O)CNC2CC23C=NNC=C31
| false
|
CC1(C)CCC2CC23CCCCC13
|
O=S1(=O)CNC2CC23C=NNC=C31
| 199.235
| 47.4712
| -0.849
| 5
| 2
| 22
| 70.56
|
CC(CN)C1=NC=CC2=C1N=NS2
|
CC(CN)c1nccc2snnc12
| false
|
CCC(C)C1CCCC2CCCC21
|
c1cc2snnc2cn1
| 194.263
| 52.6794
| 1.1485
| 5
| 1
| 23
| 64.69
|
C=CC1=COC(CC1)S(=O)(=O)C=C
|
C=CC1=COC(S(=O)(=O)C=C)CC1
| false
|
CCC1CCC(C(C)(C)CC)CC1
|
C1=COCCC1
| 200.259
| 51.5038
| 1.7511
| 3
| 0
| 25
| 43.37
|
CN1SN=C(C#CC=CC#C)C1=O
|
C#CC=CC#Cc1nsn(C)c1=O
| false
|
CCCCCCC1CCC(C)C1C
|
O=c1cns[nH]1
| 190.227
| 52.206
| 0.3827
| 4
| 0
| 19
| 34.89
|
CS(=O)(=O)C1OCOC2(CO)CC12
|
CS(=O)(=O)C1OCOC2(CO)CC12
| true
|
CCC12CCCC(C(C)(C)C)C1C2
|
C1OCC2CC2O1
| 208.235
| 43.5926
| -0.8876
| 5
| 1
| 25
| 72.83
|
NC(=O)C=CN1C=C(Cl)C(CO)=C1
|
NC(=O)C=Cn1cc(Cl)c(CO)c1
| false
|
CCC1CC(CCC(C)C)CC1C
|
c1cc[nH]c1
| 200.625
| 49.8892
| 0.5898
| 3
| 2
| 22
| 68.25
|
COCC=NN1OC(C)=C(Cl)C1=O
|
COCC=Nn1oc(C)c(Cl)c1=O
| false
|
CCCCCC1CC(C)C(C)C1C
|
O=c1cco[nH]1
| 204.613
| 48.481
| 0.88342
| 5
| 0
| 22
| 56.73
|
OC1(C#N)C2NC3=C(NSC3=N)C12
|
N#CC1(O)C2Nc3c([nH]sc3=N)C21
| false
|
CCC1(C)C2CC3C(C)CCC3C21
|
N=c1s[nH]c2c1NC1CC21
| 194.219
| 45.2389
| -0.29835
| 5
| 4
| 19
| 95.69
|
CN(OC(=N)N1CCCC1)C(N)=S
|
CN(OC(=N)N1CCCC1)C(N)=S
| true
|
CC(C)C(C)CC(C)C1CCCC1
|
C1CCNC1
| 202.283
| 54.1671
| 0.12397
| 3
| 2
| 27
| 65.58
|
CCCONC(=S)NCC#CCN
|
CCCONC(=S)NCC#CCN
| true
|
CCCCCCC(C)CCCCC
| 201.295
| 56.8098
| -0.2458
| 3
| 3
| 28
| 59.31
|
|
CC1(CCCO1)C1=C(N)C=C(O)S1
|
CC1(c2sc(O)cc2N)CCCO1
| false
|
CC1CC(C)C(C2(C)CCCC2)C1
|
c1csc(C2CCCO2)c1
| 199.275
| 52.9342
| 2.0615
| 4
| 2
| 26
| 55.48
|
NC12COCC1C=CC1=C2SN=N1
|
NC12COCC1C=Cc1nnsc12
| false
|
CC12CCCC1CCC1CCCC12
|
C1=CC2COCC2c2snnc21
| 195.247
| 49.1174
| 0.3653
| 5
| 1
| 22
| 61.03
|
CC1C2CC3=NSC(C)=C3C(O)C12
|
Cc1snc2c1C(O)C1C(C)C1C2
| false
|
CC1CCC2CC3C(C)C3C(C)C12
|
c1snc2c1CC1CC1C2
| 195.287
| 51.6588
| 1.92312
| 3
| 1
| 26
| 33.12
|
CCCC1(C)CC1N1SC=CC1=N
|
CCCC1(C)CC1n1sccc1=N
| false
|
CCCC1(C)CC1C1CCCC1C
|
N=c1ccsn1C1CC1
| 196.319
| 54.8327
| 2.78027
| 3
| 1
| 29
| 28.78
|
CC12CN(C1C(C=C)=CC2)C(N)=S
|
C=CC1=CCC2(C)CN(C(N)=S)C12
| false
|
CCC1CCC2(C)CC(C(C)C)C12
|
C1=CC2NCC2C1
| 194.303
| 58.2834
| 1.4366
| 1
| 1
| 27
| 29.26
|
CCC=CC=CC(C)=CS(C)(=O)=O
|
CCC=CC=CC(C)=CS(C)(=O)=O
| true
|
CCCCCCC(C)CC(C)(C)C
| 200.303
| 57.1718
| 2.4572
| 2
| 0
| 29
| 34.14
|
|
CCN1SC=C2NC(=O)C(=N)N=C12
|
CCn1scc2[nH]c(=O)c(=N)nc1-2
| false
|
CCC1CCC2CC(C)C(C)CC12
|
N=c1nc2[nH]scc-2[nH]c1=O
| 196.235
| 48.8754
| 0.23707
| 5
| 2
| 21
| 74.53
|
CC1=CC2=C(S1)C(O)CC2CC=C
|
C=CCC1CC(O)c2sc(C)cc21
| false
|
CCCC1CC(C)C2CC(C)CC12
|
c1cc2c(s1)CCC2
| 194.299
| 56.1878
| 3.15332
| 2
| 1
| 27
| 20.23
|
ON1C2C=CC=C2CC=CNC1=S
|
ON1C(=S)NC=CCC2=CC=CC21
| false
|
CC1CCCCC2CCCC2C1C
|
S=C1NC=CCC2=CC=CC2N1
| 194.259
| 54.1272
| 1.3343
| 2
| 2
| 23
| 35.5
|
CC1=NN(C(=S)N(N)C=C)C(=O)C1
|
C=CN(N)C(=S)N1N=C(C)CC1=O
| false
|
CCC(C)C(C)C1CC(C)CC1C
|
O=C1CC=NN1
| 198.251
| 53.3934
| 0.1987
| 4
| 1
| 23
| 61.93
|
CCC1N=C(CC#N)NNS1(=O)=O
|
CCC1N=C(CC#N)NNS1(=O)=O
| true
|
CCCC1CCC(C)(C)C(CC)C1
|
O=S1(=O)CN=CNN1
| 202.239
| 46.9352
| -0.52772
| 5
| 2
| 23
| 94.35
|
CN(C)C1CC1(N)CS(=O)(=O)NO
|
CN(C)C1CC1(N)CS(=O)(=O)NO
| true
|
CCC(C)(C)CC1(C)CC1C(C)C
|
C1CC1
| 209.271
| 47.7194
| -1.6736
| 5
| 3
| 28
| 95.66
|
ON=C(ON1CC=CS1(=O)=O)C#C
|
C#CC(=NO)ON1CC=CS1(=O)=O
| false
|
CCC(CC)CC1CCCC1(C)C
|
O=S1(=O)C=CCN1
| 202.191
| 43.9053
| -0.502
| 5
| 1
| 19
| 79.2
|
OC12C=NNC1C21NC(=S)N2CC12
|
OC12C=NNC1C21NC(=S)N2CC21
| false
|
CC1CC2(C3CC13)C1CCCC12C
|
S=C1NC2(C3C=NNC32)C2CN12
| 196.235
| 49.3242
| -2.0002
| 4
| 3
| 21
| 59.66
|
CC1=C2N3C(=NN=C3N)C2=C(O)S1
|
Cc1sc(O)c2c1-n1c(N)nnc1-2
| false
|
CC1CCC2C1C1C(C)CC(C)C21
|
c1scc2c1-c1nncn1-2
| 194.219
| 49.0442
| 0.90542
| 6
| 2
| 19
| 76.96
|
NNC(=S)NC1=CC2COC1CO2
|
NNC(=S)NC1=CC2COC1CO2
| true
|
CCC(C)CC1CC2CCC1CC2
|
C1=CC2COC1CO2
| 201.251
| 50.6198
| -0.9943
| 4
| 3
| 24
| 68.54
|
CC(C=NN)C1=C(C=C(C)S1)C#C
|
C#Cc1cc(C)sc1C(C)C=NN
| false
|
CCCC(C)C1CC(C)CC1CC
|
c1ccsc1
| 192.287
| 58.0854
| 2.08582
| 3
| 1
| 25
| 38.38
|
NC=C1OCOC(CC=C)S1(=O)=O
|
C=CCC1OCOC(=CN)S1(=O)=O
| false
|
CCCC1CCCC(CC)C1(C)C
|
C=C1OCOCS1(=O)=O
| 205.235
| 46.8292
| 0.0653
| 5
| 1
| 24
| 78.62
|
CN1CC(C2=CON=N2)S(=O)(=O)C1
|
CN1CC(c2conn2)S(=O)(=O)C1
| false
|
CC1CC(C2CCCC2)C(C)(C)C1
|
O=S1(=O)CNCC1c1conn1
| 203.223
| 43.4558
| -0.5716
| 6
| 0
| 22
| 76.3
|
CC#CC1ON=C2N(OC=C2Cl)O1
|
CC#CC1ON=C2C(Cl)=CON2O1
| false
|
CCCC1CCC2C(C)CCC2C1
|
C1=CC2=NOCON2O1
| 200.581
| 43.703
| 0.9385
| 5
| 0
| 18
| 43.29
|
S=C1NOC(C=CN1)C1=CON=C1
|
S=C1NC=CC(c2cnoc2)ON1
| false
|
CC1CCCC(C2CCCC2)CC1
|
S=C1NC=CC(c2cnoc2)ON1
| 197.219
| 48.3384
| 0.6387
| 4
| 2
| 20
| 59.32
|
CN(C)CC1=C(Cl)C(=O)NC(=N)N1
|
CN(C)Cc1[nH]c(=N)[nH]c(=O)c1Cl
| false
|
CC(C)CC1CC(C)CC(C)C1C
|
N=c1[nH]ccc(=O)[nH]1
| 202.645
| 49.6691
| -0.10253
| 3
| 3
| 24
| 75.74
|
O=CCC1OC2CS(=O)(=O)COC12
|
O=CCC1OC2CS(=O)(=O)COC12
| true
|
CCCC1CC2CC(C)(C)CCC12
|
O=S1(=O)COC2COC2C1
| 206.219
| 42.8688
| -0.8861
| 5
| 0
| 23
| 69.67
|
C1CC2(ON=CCC12)C1=CSN=N1
|
C1=NOC2(c3csnn3)CCC2C1
| false
|
C1CCC(C23CCCCC2CC3)C1
|
C1=NOC2(c3csnn3)CCC2C1
| 195.247
| 48.505
| 1.5495
| 5
| 0
| 22
| 47.37
|
CC1=C2N=C(OC2=CS1)C(N)CO
|
Cc1scc2oc(C(N)CO)nc12
| false
|
CCC(C)C1CC2CCC(C)C2C1
|
c1nc2cscc2o1
| 198.247
| 50.6372
| 1.18982
| 5
| 2
| 23
| 72.28
|
ON=C1CC2=C(C1)C1=C(O2)SC=N1
|
ON=C1Cc2oc3scnc3c2C1
| false
|
CCC1CC2CC3CCCC3C2C1
|
N=C1Cc2oc3scnc3c2C1
| 194.215
| 48.5155
| 1.8181
| 5
| 1
| 19
| 58.62
|
O=S1(=O)NOCC=C1C1=CN=CO1
|
O=S1(=O)NOCC=C1c1cnco1
| false
|
CC1(C)CCCCC1C1CCCC1
|
O=S1(=O)NOCC=C1c1cnco1
| 202.191
| 42.4875
| -0.1199
| 5
| 1
| 19
| 81.43
|
CC#CC1=C(SC(=C1)C#C)C(C)O
|
C#Cc1cc(C#CC)c(C(C)O)s1
| false
|
CCCC1CC(CC)CC1C(C)C
|
c1ccsc1
| 190.267
| 55.4398
| 2.1541
| 2
| 1
| 23
| 20.23
|
CC12CCC(NS(=O)(=O)N1)C(=O)C2
|
CC12CCC(NS(=O)(=O)N1)C(=O)C2
| true
|
CC1CC2(C)CCC1CC(C)(C)C2
|
O=C1CC2CCC1NS(=O)(=O)N2
| 204.251
| 46.2422
| -0.6957
| 3
| 2
| 25
| 75.27
|
CN(OC1CCC1)C(=S)NCCO
|
CN(OC1CCC1)C(=S)NCCO
| true
|
CCCCC(C)C(C)CC1CCC1
|
C1CCC1
| 204.295
| 54.1735
| 0.2691
| 3
| 2
| 29
| 44.73
|
C(OC1CC2NC2C1)C1=NN=NS1
|
C(OC1CC2NC2C1)c1nnns1
| false
|
C1CCC(CCC2CC3CC3C2)C1
|
C(OC1CC2NC2C1)c1nnns1
| 198.251
| 46.2267
| -0.0475
| 6
| 1
| 23
| 69.84
|
CC1NC(=S)NCC=CC(N)C1O
|
CC1NC(=S)NCC=CC(N)C1O
| true
|
CC1CCCCC(C)C(C)C(C)C1
|
S=C1NCC=CCCCN1
| 201.295
| 56.3206
| -0.903
| 3
| 4
| 28
| 70.31
|
NC1(CO)C2CC(CC12)S(O)(=O)=O
|
NC1(CO)C2CC(S(=O)(=O)O)CC21
| false
|
CCC1(C)C2CC(C(C)(C)C)CC21
|
C1CC2CC2C1
| 207.251
| 45.5548
| -1.0276
| 4
| 3
| 26
| 100.62
|
NCC1=CC2=NC3=C(C=CO3)N2S1
|
NCc1cc2nc3occc3n2s1
| false
|
CCC1CC2CC3CCCC3C2C1
|
c1cc2c(nc3ccsn32)o1
| 193.231
| 50.7324
| 1.6007
| 5
| 1
| 20
| 56.46
|
C=C1NC(=S)NC1C1CCC(=O)C1
|
C=C1NC(=S)NC1C1CCC(=O)C1
| true
|
CC1CCC(C2CC(C)CC2C)C1
|
C=C1NC(=S)NC1C1CCC(=O)C1
| 196.275
| 54.1454
| 0.7156
| 2
| 2
| 25
| 41.13
|
CC(CC=CNC=O)N(C)C(N)=S
|
CC(CC=CNC=O)N(C)C(N)=S
| true
|
CCCCCCC(C)C(C)C(C)C
| 201.295
| 56.9671
| 0.2001
| 2
| 2
| 28
| 58.36
|
|
CC1=CSC(=N)N1C(N)=CC(N)=O
|
Cc1csc(=N)n1C(N)=CC(N)=O
| false
|
CC(C)CC(C)C1C(C)CCC1C
|
N=c1[nH]ccs1
| 198.251
| 50.5555
| -0.42011
| 5
| 3
| 23
| 97.89
|
CCOS(=O)(=O)N(C)C(=N)C(C)C
|
CCOS(=O)(=O)N(C)C(=N)C(C)C
| true
|
CCCC(C)(C)C(C)C(C)C(C)C
| 208.283
| 50.8735
| 0.83277
| 4
| 1
| 29
| 70.46
|
|
CC1=C(C2OC2C=C)S(=O)(=O)OC1
|
C=CC1OC1C1=C(C)COS1(=O)=O
| false
|
CCC1CC1C1C(C)CCC1(C)C
|
O=S1(=O)OCC=C1C1CO1
| 202.231
| 46.4298
| 0.5738
| 4
| 0
| 23
| 55.9
|
CC1N=C(N)C(=O)C1C1=CC=NS1
|
CC1N=C(N)C(=O)C1c1ccns1
| false
|
CC1CC(C)C(C2CCCC2)C1C
|
O=C1C=NCC1c1ccns1
| 195.247
| 50.9464
| 0.5551
| 5
| 1
| 22
| 68.34
|
ClC1=C(C#CC=C)N2C=NOC2=C1
|
C=CC#Cc1c(Cl)cc2oncn12
| false
|
CCCCC1C(C)CC2CCCC21
|
c1cc2oncn2c1
| 192.605
| 49.543
| 2.1182
| 3
| 0
| 18
| 30.44
|
ClC1=CN(OCC=C)C=C1CC#C
|
C#CCc1cn(OCC=C)cc1Cl
| false
|
CCCCC1CC(C)C(CCC)C1
|
c1cc[nH]c1
| 195.649
| 53.623
| 1.9318
| 2
| 0
| 23
| 14.16
|
CON=C1NC(C2CC12)S(N)(=O)=O
|
CON=C1NC(S(N)(=O)=O)C2CC12
| false
|
CCCC1CC(C(C)(C)C)C2CC12
|
N=C1NCC2CC12
| 205.239
| 46.0719
| -1.1998
| 4
| 2
| 24
| 93.78
|
CC1CNC2=NC=C(Cl)C=C2NN1
|
CC1CNc2ncc(Cl)cc2NN1
| false
|
CC1CCC2CCC(C)CC2CC1
|
c1cnc2c(c1)NNCCN2
| 198.657
| 53.9571
| 1.4655
| 4
| 3
| 24
| 48.98
|
CCOC(CO)C(C)(N)S(N)(=O)=O
|
CCOC(CO)C(C)(N)S(N)(=O)=O
| true
|
CCCC(CC)C(C)(C)C(C)(C)C
| 212.271
| 48.1994
| -1.6528
| 5
| 3
| 29
| 115.64
|
|
CC=C1CNCC(=N)N(C)S1(=O)=O
|
CC=C1CNCC(=N)N(C)S1(=O)=O
| true
|
CCC1CCCC(C)C(C)C1(C)C
|
C=C1CNCC(=N)NS1(=O)=O
| 203.267
| 51.0362
| -0.26773
| 4
| 2
| 26
| 73.26
|
CC1C=CNC(=S)N(CC1O)C=C
|
C=CN1CC(O)C(C)C=CNC1=S
| false
|
CCC1CC(C)C(C)CCCC1C
|
S=C1NC=CCCCN1
| 198.291
| 56.9475
| 0.8307
| 2
| 2
| 27
| 35.5
|
CC1C2N(C1S(=O)(=O)C2=O)C(N)=S
|
CC1C2C(=O)S(=O)(=O)C1N2C(N)=S
| false
|
CC(C)C1C2C(C)C1C(C)(C)C2C
|
O=C1C2CC(N2)S1(=O)=O
| 220.275
| 49.2912
| -1.1686
| 4
| 1
| 21
| 80.47
|
CS(=O)(=O)NCC(N)C1NC1CN
|
CS(=O)(=O)NCC(N)C1NC1CN
| true
|
CCC1CC1C(C)CCC(C)(C)C
|
C1CN1
| 208.287
| 50.588
| -2.838
| 5
| 4
| 29
| 120.15
|
CCNCC(=C)CC1=NSC(=O)N1
|
C=C(CNCC)Cc1nsc(=O)[nH]1
| false
|
CCCCC(C)CC1CCC(C)C1
|
O=c1[nH]cns1
| 199.279
| 54.1224
| 0.5396
| 4
| 2
| 26
| 57.78
|
CC1C(=O)NC1(C=O)C1=CSN=C1
|
CC1C(=O)NC1(C=O)c1cnsc1
| false
|
CCC1(C2CCCC2)CC(C)C1C
|
O=C1CC(c2cnsc2)N1
| 196.231
| 47.1627
| 0.3032
| 4
| 1
| 21
| 59.06
|
CCC1NC(CN)C2=NSC(C)=C12
|
CCC1NC(CN)c2nsc(C)c21
| false
|
CCC1CC(CC)C2C(C)CCC12
|
c1snc2c1CNC2
| 197.307
| 54.8141
| 1.50562
| 4
| 2
| 28
| 50.94
|
CC1C2ONC(=S)N(C)OC1C2O
|
CC1C2ONC(=S)N(C)OC1C2O
| true
|
CC1CCC2C(C)C(CC1C)C2C
|
S=C1NOC2CC(C2)ON1
| 204.251
| 48.4135
| -0.5827
| 4
| 2
| 25
| 53.96
|
O=S1(=O)CCC1C12CC(CO1)C=C2
|
O=S1(=O)CCC1C12C=CC(CO1)C2
| false
|
CC1(C)CCC1C12CCC(CC1)C2
|
O=S1(=O)CCC1C12C=CC(CO1)C2
| 200.259
| 48.1218
| 0.5186
| 3
| 0
| 25
| 43.37
|
CC(C)C1=C(O)N=C(CCCO)S1
|
CC(C)c1sc(CCCO)nc1O
| false
|
CCCCC1CC(C)C(C(C)C)C1
|
c1cscn1
| 201.291
| 53.2746
| 1.897
| 4
| 2
| 28
| 53.35
|
CCC(=O)C(O)(CO)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(O)(CO)C(=O)CC
| false
|
CCC(C)C(C)(CC)C(C)(C)CC
| 206.219
| 45.0864
| -1.3481
| 5
| 2
| 23
| 91.67
|
|
C#CC1OC1C1CC2=NSC=C2O1
|
C#CC1OC1C1Cc2nscc2O1
| false
|
CCC1CC1C1CC2CCCC2C1
|
c1snc2c1OC(C1CO1)C2
| 193.227
| 47.728
| 0.8472
| 4
| 0
| 20
| 34.65
|
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