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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=N)NC1CN2C=NS(=O)(=O)C12
|
CC(=N)NC1CN2C=NS(=O)(=O)C12
| true
|
CC(C)CC1CC2CCC(C)(C)C21
|
O=S1(=O)N=CN2CCC21
| 202.239
| 48.2302
| -1.04483
| 4
| 2
| 23
| 85.62
|
CNC1CNC2=CC(O)=C(Cl)C=C12
|
CNC1CNc2cc(O)c(Cl)cc21
| false
|
CCC1CCC2CC(C)C(C)CC12
|
c1ccc2c(c1)CCN2
| 198.653
| 53.4072
| 1.7316
| 3
| 3
| 24
| 44.29
|
CNC1=C(C(C)CO)C(Cl)=C(C)S1
|
CNc1sc(C)c(Cl)c1C(C)CO
| false
|
CCC(C)C1C(CC)CC(C)C1C
|
c1ccsc1
| 219.737
| 59.1135
| 2.84742
| 3
| 2
| 27
| 32.26
|
CCC1NS(=O)(=O)CCC1=C(C)C
|
CCC1NS(=O)(=O)CCC1=C(C)C
| true
|
CCC1CC(C)(C)CCC1C(C)C
|
C=C1CCS(=O)(=O)NC1
| 203.307
| 53.9925
| 1.4245
| 2
| 1
| 30
| 46.17
|
NCC(=CC=C)C1=CC(=O)SN1O
|
C=CC=C(CN)c1cc(=O)sn1O
| false
|
CCCC(CC)C1CC(C)CC1C
|
O=c1cc[nH]s1
| 198.247
| 52.9919
| 0.6752
| 5
| 2
| 23
| 68.25
|
CC(OC1=C2C=CCC2=CS1)C=O
|
CC(C=O)Oc1scc2c1C=CC2
| false
|
CCC(C)CC1CCC2CCCC21
|
C1=Cc2cscc2C1
| 194.255
| 53.211
| 2.2836
| 3
| 0
| 23
| 26.3
|
CC12CC(C1)(OC1=C2N=NS1)C=C
|
C=CC12CC(C)(C1)c1nnsc1O2
| false
|
CCC12CC3CCCC3C(C)(C1)C2
|
C1C2CC1c1nnsc1O2
| 194.259
| 50.051
| 1.9068
| 4
| 0
| 23
| 35.01
|
CCC(N)C#CC1C2NC(=S)NC12
|
CCC(N)C#CC1C2NC(=S)NC12
| true
|
CCC(C)CCC1C2CC(C)CC12
|
S=C1NC2CC2N1
| 195.291
| 55.9778
| -0.4282
| 2
| 3
| 26
| 50.08
|
CC12C3OCC1C1=CSN=C1C23C
|
CC12c3nscc3C3COC1C32C
| false
|
CC12C3CCCC3C3CCC1C32C
|
c1snc2c1C1COC3C2C13
| 193.271
| 50.054
| 1.9167
| 3
| 0
| 24
| 22.12
|
OC1C2C=NN=C(C12)C1=CN=CS1
|
OC1C2C=NN=C(c3cncs3)C12
| false
|
CC1C2CCCC(C3CCCC3)C12
|
C1=NN=C(c2cncs2)C2CC12
| 193.231
| 50.1298
| 0.5385
| 5
| 1
| 20
| 57.84
|
CCC1CC1N1SC2=NOCC2=N1
|
CCC1CC1N1N=C2CON=C2S1
| false
|
CCC1CC1C1CC2CCCC2C1
|
C1ON=C2SN(C3CC3)N=C12
| 197.263
| 52.438
| 1.4484
| 5
| 0
| 24
| 37.19
|
O=C1CC2=C(C1)S(=O)(=O)C=NC2=O
|
O=C1CC2=C(C1)S(=O)(=O)C=NC2=O
| true
|
CC1CC2C(C)CCC(C)(C)C2C1
|
O=C1CC2=C(C1)S(=O)(=O)C=NC2=O
| 199.187
| 43.6858
| -0.4133
| 4
| 0
| 18
| 80.64
|
CN(N)S(=O)(=O)C=CCC#CC=C
|
C=CC#CCC=CS(=O)(=O)N(C)N
| false
|
CCCCCCCC(C)(C)C(C)C
| 200.263
| 52.6002
| 0.2149
| 3
| 1
| 25
| 63.4
|
|
CC(O)C12NC1CC=C(C)S2(=O)=O
|
CC1=CCC2NC2(C(C)O)S1(=O)=O
| false
|
CC1CCC2CC2(C(C)C)C1(C)C
|
O=S1(=O)C=CCC2NC21
| 203.263
| 48.6293
| -0.2424
| 4
| 2
| 26
| 76.31
|
CC(C=C)=NOC(=NO)S(C)(=O)=O
|
C=CC(C)=NOC(=NO)S(C)(=O)=O
| false
|
CCC(C)CCC(CC)C(C)(C)C
| 206.223
| 48.4563
| 0.3547
| 6
| 1
| 23
| 88.32
|
|
CC=COC1=C(O)SC(=N1)C(C)C
|
CC=COc1nc(C(C)C)sc1O
| false
|
CCCCC1CC(C(C)C)CC1C
|
c1cscn1
| 199.275
| 53.3098
| 2.8845
| 4
| 1
| 26
| 42.35
|
CN1CCNC(=CS(C)(=O)=O)C1=N
|
CN1CCNC(=CS(C)(=O)=O)C1=N
| true
|
CC1CCCC(CC(C)(C)C)C1C
|
C=C1NCCNC1=N
| 203.267
| 51.2862
| -0.61533
| 4
| 2
| 26
| 73.26
|
CC1C=CC(=CCS(N)(=O)=O)C1=O
|
CC1C=CC(=CCS(N)(=O)=O)C1=O
| true
|
CC1CCC(CCC(C)(C)C)C1C
|
C=C1C=CCC1=O
| 201.247
| 49.3682
| -0.0237
| 3
| 1
| 24
| 77.23
|
CNC1C(C)OS(=O)(=O)C(N)C1N
|
CNC1C(C)OS(=O)(=O)C(N)C1N
| true
|
CCC1C(C)CC(C)(C)C(C)C1C
|
O=S1(=O)CCCCO1
| 209.271
| 48.2653
| -2.065
| 6
| 3
| 28
| 107.44
|
N=C1SNC2=C1CC(=CC=C2)C#C
|
C#CC1=CC=Cc2[nH]sc(=N)c2C1
| false
|
CCC1CCCC2CCC(C)C2C1
|
N=c1s[nH]c2c1CC=CC=C2
| 188.255
| 54.1784
| 1.68457
| 2
| 2
| 21
| 39.64
|
CN1CC1C=C1C=CC2=CSN=C12
|
CN1CC1C=C1C=Cc2csnc21
| false
|
CC1CC1CC1CCC2CCCC21
|
C1=Cc2csnc2C1=CC1CN1
| 190.271
| 55.543
| 1.8673
| 3
| 0
| 23
| 15.9
|
C#CC1=CC#CCC2=CSC(O1)=N2
|
C#CC1=CC#CCc2csc(n2)O1
| false
|
CCC1CCCCC2CCC(C1)C2
|
C1#CCc2csc(n2)OC=C1
| 187.223
| 51.138
| 1.5985
| 3
| 0
| 18
| 22.12
|
CCC1CC(=O)N(C)C2=C1C=NS2
|
CCC1CC(=O)N(C)c2sncc21
| false
|
CCC1CC(C)C(C)C2CCCC12
|
O=C1CCc2cnsc2N1
| 196.275
| 53.173
| 2.0032
| 3
| 0
| 25
| 33.2
|
O=C1C=CC(C2OC12)C1=CSC=C1
|
O=C1C=CC(c2ccsc2)C2OC12
| false
|
CC1CCC(C2CCCC2)C2CC12
|
O=C1C=CC(c2ccsc2)C2OC12
| 192.239
| 49.868
| 1.738
| 3
| 0
| 21
| 29.6
|
NC1COC2=C1C1=C(S2)C=CCN1
|
NC1COc2sc3c(c21)NCC=C3
| false
|
CC1CCC2CC3CCCCC3C12
|
C1=Cc2sc3c(c2NC1)CCO3
| 194.259
| 54.2661
| 1.579
| 4
| 2
| 23
| 47.28
|
CC12CC(C)(C1)C(=C2)C1=NSN=C1
|
CC12C=C(c3cnsn3)C(C)(C1)C2
| false
|
CC12CC(C3CCCC3)C(C)(C1)C2
|
C1=C(c2cnsn2)C2CC1C2
| 192.287
| 53.334
| 2.7415
| 3
| 0
| 25
| 25.78
|
CNCC1C(=CC2=CSC=C12)C#C
|
C#CC1=Cc2cscc2C1CNC
| false
|
CCCC1C(CC)CC2CCCC21
|
C1=Cc2cscc2C1
| 189.283
| 57.7967
| 2.0813
| 2
| 1
| 24
| 12.03
|
NC1CC(N)C2=C(C=NS2)C(=C)C1
|
C=C1CC(N)CC(N)c2sncc21
| false
|
CC1CC(C)C2CCCC2C(C)C1
|
C=C1CCCCc2sncc21
| 195.291
| 55.2858
| 1.2772
| 4
| 2
| 26
| 64.93
|
C=CC=C1CNCC2=C(C1)C=NS2
|
C=CC=C1CNCc2sncc2C1
| false
|
CCCC1CCCC2CCCC2C1
|
C=C1CNCc2sncc2C1
| 192.287
| 55.8047
| 1.9012
| 3
| 1
| 25
| 24.92
|
NC1=CSC2=C1N1C3CN(C3)C1=N2
|
Nc1csc2nc3n(c12)C1CN3C1
| false
|
CC1CCC2CC3C4CC(C4)C3C12
|
c1cc2c(nc3n2C2CN3C2)s1
| 192.247
| 53.2724
| 1.0547
| 5
| 1
| 21
| 47.08
|
CN1CC(C#C)C2(C)CN2S1(=O)=O
|
C#CC1CN(C)S(=O)(=O)N2CC12C
| false
|
CCC1CC(C)C(C)(C)C2CC12C
|
O=S1(=O)NCCC2CN21
| 200.263
| 48.9838
| -0.4997
| 2
| 0
| 25
| 40.39
|
CN1CC2C3NC(=O)C2C3S1(=O)=O
|
CN1CC2C3NC(=O)C2C3S1(=O)=O
| true
|
CC1CC2C3CC(C)C(C)(C)C2C13
|
O=C1NC2C3CNS(=O)(=O)C2C13
| 202.235
| 44.2485
| -1.6254
| 3
| 1
| 23
| 66.48
|
NC(=S)NCCC(CO)=COC=O
|
NC(=S)NCCC(=COC=O)CO
| false
|
CCCCC(CC)CCCC(C)C
| 204.251
| 51.7229
| -0.7411
| 4
| 3
| 25
| 84.58
|
|
NCC1CC=C(CCO)S(=O)(=O)O1
|
NCC1CC=C(CCO)S(=O)(=O)O1
| true
|
CCCC1CCC(CC)CC1(C)C
|
O=S1(=O)C=CCCO1
| 207.251
| 47.25
| -0.6699
| 5
| 2
| 26
| 89.62
|
CCN=C(NO)C1=CC(C=C)=NS1
|
C=Cc1cc(C(=NCC)NO)sn1
| false
|
CCCC(CC)C1CCC(CC)C1
|
c1cnsc1
| 197.263
| 54.2052
| 1.5314
| 4
| 2
| 24
| 57.51
|
COC1=CNC(=S)N(C)OCC#C1
|
COC1=CNC(=S)N(C)OCC#C1
| true
|
CCC1CCCCC(C)C(C)CC1
|
S=C1NC=CC#CCON1
| 198.247
| 52.3167
| 0.2291
| 3
| 1
| 23
| 33.73
|
CC1=NC2=C(S1)C1CCC(CN2)O1
|
Cc1nc2c(s1)C1CCC(CN2)O1
| false
|
CC1CC2CCC3CCC(C3)C2C1
|
c1nc2c(s1)C1CCC(CN2)O1
| 196.275
| 52.1887
| 2.09712
| 4
| 1
| 25
| 34.15
|
NC1=C(SC2=C1OC(=C)CC2)C=C
|
C=Cc1sc2c(c1N)OC(=C)CC2
| false
|
CCC1CC2CCC(C)CC2C1C
|
C=C1CCc2sccc2O1
| 193.271
| 56.9114
| 2.812
| 3
| 1
| 24
| 35.25
|
CNC1=C(O)N(C)C(=O)C(Cl)=C1N
|
CNc1c(N)c(Cl)c(=O)n(C)c1O
| false
|
CCC1C(C)C(C)C(C)C(C)C1C
|
O=c1cccc[nH]1
| 203.629
| 52.3169
| 0.3682
| 5
| 3
| 23
| 80.28
|
NCCCC(CC=C)ONC(N)=S
|
C=CCC(CCCN)ONC(N)=S
| false
|
CCCCC(CCC)CCC(C)C
| 203.311
| 57.8965
| 0.4348
| 3
| 3
| 30
| 73.3
|
|
CCC1C2C1C(N)=NC2S(O)(=O)=O
|
CCC1C2C(N)=NC(S(=O)(=O)O)C12
| false
|
CCC1C2C(C)CC(C(C)(C)C)C12
|
C1=NCC2CC12
| 204.251
| 47.72
| -0.1567
| 4
| 2
| 25
| 92.75
|
COC1=CSC2=C1C(=O)C1C2N1C
|
COc1csc2c1C(=O)C1C2N1C
| false
|
CCC1CCC2C1C(C)C1C(C)C21
|
O=C1c2ccsc2C2NC12
| 195.243
| 49.4935
| 1.3081
| 4
| 0
| 22
| 29.31
|
O=CCS(=O)(=O)NCCOC1CC1
|
O=CCS(=O)(=O)NCCOC1CC1
| true
|
CCCC(C)(C)CCCCC1CC1
|
C1CC1
| 207.251
| 46.8275
| -0.7163
| 4
| 1
| 26
| 72.47
|
CC12CC(O)C(=C)C1NS(=O)(=O)O2
|
C=C1C(O)CC2(C)OS(=O)(=O)NC12
| false
|
CC1CC2(C)CC(C)(C)CC2C1C
|
C=C1CCC2OS(=O)(=O)NC12
| 205.235
| 45.0973
| -0.7009
| 4
| 2
| 24
| 75.63
|
CCCC1CN(C)S(=O)(=O)N1N=C
|
C=NN1C(CCC)CN(C)S1(=O)=O
| false
|
CCCC1CC(C)C(C)(C)C1CC
|
O=S1(=O)NCCN1
| 205.283
| 51.6338
| 0.2629
| 3
| 0
| 28
| 52.98
|
CC(C)=C(C)C(=N)N1C=CC(Cl)=C1
|
CC(C)=C(C)C(=N)n1ccc(Cl)c1
| false
|
CC1CCC(C(C)C(C)C(C)C)C1
|
c1cc[nH]c1
| 196.681
| 56.6147
| 3.32317
| 2
| 1
| 26
| 28.78
|
COC1=NC(CC#N)CS(=O)(=O)N1
|
COC1=NC(CC#N)CS(=O)(=O)N1
| true
|
CCCC1CC(CC)CC(C)(C)C1
|
O=S1(=O)CCN=CN1
| 203.223
| 45.3845
| -0.79592
| 5
| 1
| 22
| 91.55
|
CCC1=C(N=CS1)C(=O)N(C)C=N
|
CCc1scnc1C(=O)N(C)C=N
| false
|
CCC(C)C(C)C1CCCC1CC
|
c1cscn1
| 197.263
| 52.3692
| 1.38457
| 4
| 1
| 24
| 57.05
|
NN=C1COC2=C3N=CSC3=CN12
|
NN=C1COc2c3ncsc3cn21
| false
|
CCC1CCC2C3CCCC3CC12
|
N=C1COc2c3ncsc3cn21
| 194.219
| 50.1254
| 0.6105
| 6
| 1
| 19
| 65.43
|
CNC(CO)CC(=O)C1=NSC=C1
|
CNC(CO)CC(=O)c1ccsn1
| false
|
CCC(CC)CC(C)C1CCCC1
|
c1cnsc1
| 200.263
| 50.995
| 0.2962
| 5
| 2
| 25
| 62.22
|
NC(=O)C(C=CC1=CSN=C1)=CO
|
NC(=O)C(C=Cc1cnsc1)=CO
| false
|
CCC(CCC1CCCC1)C(C)C
|
c1cnsc1
| 196.231
| 51.0542
| 1.0835
| 4
| 2
| 21
| 76.21
|
CC1C2C3OCCS(=O)(=O)C3=NN12
|
CC1C2C3OCCS(=O)(=O)C3=NN12
| true
|
CC1C2CC3C(CCCC3(C)C)C12
|
O=S1(=O)CCOC2C1=NN1CC21
| 202.235
| 46.0508
| -0.8002
| 5
| 0
| 23
| 58.74
|
S=C(NC1CC1)NC1C2NN=CC12
|
S=C(NC1CC1)NC1C2C=NNC21
| false
|
CC(CC1CC1)CC1C2CCCC21
|
S=C(NC1CC1)NC1C2C=NNC21
| 196.279
| 54.5851
| -0.4311
| 3
| 3
| 25
| 48.45
|
C=NNC1CC2=C(CC=C1)SN=N2
|
C=NNC1C=CCc2snnc2C1
| false
|
CCCC1CCCC2CCCC2C1
|
C1=CCc2snnc2CC1
| 194.263
| 52.9297
| 0.7667
| 5
| 1
| 23
| 50.17
|
CCC1CC(=C)CCOS(=O)(=O)N1
|
C=C1CCOS(=O)(=O)NC(CC)C1
| false
|
CCC1CC(C)CCCC(C)(C)C1
|
C=C1CCNS(=O)(=O)OCC1
| 205.279
| 50.4605
| 0.966
| 3
| 1
| 28
| 55.4
|
CCC1(O)CC11CC(=C)S(=O)(=O)N1
|
C=C1CC2(CC2(O)CC)NS1(=O)=O
| false
|
CCC1(C)CC12CC(C)C(C)(C)C2
|
C=C1CC2(CC2)NS1(=O)=O
| 203.263
| 48.4013
| 0.1068
| 3
| 2
| 26
| 66.4
|
O=S1(=O)C2CC2NN=CCC11CN1
|
O=S1(=O)C2CC2NN=CCC12CN2
| false
|
CC1(C)C2CC2CCCCC12CC2
|
O=S1(=O)C2CC2NN=CCC12CN2
| 201.251
| 48.0912
| -1.1793
| 5
| 2
| 24
| 80.47
|
CN1CC2(CCC2N)CONC1=S
|
CN1CC2(CCC2N)CONC1=S
| true
|
CC1CCCC2(CCC2C)CC1C
|
S=C1NCC2(CCC2)CON1
| 201.295
| 53.9581
| -0.1546
| 3
| 2
| 28
| 50.52
|
CC1=CN(O)C2=NS(=O)(=O)CC12N
|
CC1=CN(O)C2=NS(=O)(=O)CC12N
| true
|
CC1CC(C)C2(C)CC(C)(C)CC12
|
O=S1(=O)CC2C=CNC2=N1
| 203.223
| 45.5227
| -0.9656
| 5
| 2
| 22
| 95.99
|
CC#CC(NC1CCS1(=O)=O)=NO
|
CC#CC(=NO)NC1CCS1(=O)=O
| false
|
CCCC(CC)CC1CCC1(C)C
|
O=S1(=O)CCC1
| 202.235
| 47.999
| -0.4684
| 4
| 2
| 23
| 78.76
|
NC1=CC(=O)N=C(CC#N)C(Cl)=C1
|
N#CCc1nc(=O)cc(N)cc1Cl
| false
|
CCCC1CC(C)CC(C)CC1C
|
O=c1cccccn1
| 195.609
| 49.2464
| 0.74348
| 4
| 1
| 19
| 79.77
|
COC1=CCN(NC(N)=S)C1(C)C
|
COC1=CCN(NC(N)=S)C1(C)C
| true
|
CCC1CCC(CC(C)C)C1(C)C
|
C1=CCNC1
| 201.295
| 55.7981
| 0.3591
| 3
| 2
| 28
| 50.52
|
CCC1=CS(=O)(=O)C=NOCCO1
|
CCC1=CS(=O)(=O)C=NOCCO1
| true
|
CCC1CCCCCCC(C)(C)C1
|
O=S1(=O)C=COCCON=C1
| 205.235
| 47.6898
| 0.6427
| 5
| 0
| 24
| 64.96
|
CC1=C(C(O)CO)C2=C(N1)SC=C2
|
Cc1[nH]c2sccc2c1C(O)CO
| false
|
CCC(C)C1C(C)CC2CCCC21
|
c1cc2ccsc2[nH]1
| 197.259
| 52.9583
| 1.56352
| 3
| 3
| 24
| 56.25
|
CC1C=CC(ON2SN=CC2=O)=C1
|
CC1C=CC(On2sncc2=O)=C1
| false
|
CC1CCC(CC2CCCC2C)C1
|
O=c1cnsn1OC1=CCC=C1
| 196.231
| 49.341
| 0.8232
| 5
| 0
| 21
| 44.12
|
CC#CCC1=CN2C(=O)SC=C2O1
|
CC#CCc1cn2c(=O)scc2o1
| false
|
CCCCC1CC2CCC(C)C2C1
|
O=c1scc2occn12
| 193.227
| 50.964
| 1.5198
| 4
| 0
| 20
| 34.62
|
CN1CC2(O)CC2(CN)N1C(N)=S
|
CN1CC2(O)CC2(CN)N1C(N)=S
| true
|
CCC12CC1(C)CC(C)C2C(C)C
|
C1NNC2CC12
| 202.283
| 52.6066
| -1.7753
| 4
| 3
| 27
| 78.75
|
C=C(C#C)C(C#C)C1=CNC(=O)S1
|
C#CC(=C)C(C#C)c1c[nH]c(=O)s1
| false
|
CCC(C)C(CC)C1CCC(C)C1
|
O=c1[nH]ccs1
| 189.239
| 54.4867
| 1.3426
| 2
| 1
| 20
| 32.86
|
CNC1=NSC2=C1C(=C)C(=O)NC2
|
C=C1C(=O)NCc2snc(NC)c21
| false
|
CCC1CCC2CCC(C)C(C)C12
|
C=C1C(=O)NCc2sncc21
| 195.247
| 52.5414
| 0.8278
| 4
| 2
| 22
| 54.02
|
CNN=C(C)C#CC1=C(O)SN=N1
|
CNN=C(C)C#Cc1nnsc1O
| false
|
CCCC(C)CCC1CCCC1C
|
c1csnn1
| 196.235
| 50.6205
| 0.1905
| 6
| 2
| 21
| 70.4
|
CN1C2=C(SC=C2)C(=O)NN=C1C
|
CC1=NNC(=O)c2sccc2N1C
| false
|
CC1CCC(C)C2CCCC2C1C
|
O=C1NN=CNc2ccsc21
| 195.247
| 53.2972
| 1.2611
| 4
| 1
| 22
| 44.7
|
CC#CCC1=C(N)SC(CO)=C1C
|
CC#CCc1c(N)sc(CO)c1C
| false
|
CCCCC1C(C)CC(CC)C1C
|
c1ccsc1
| 195.287
| 56.5452
| 1.69682
| 3
| 2
| 26
| 46.25
|
CC1(O)COCCOC2=NC=C1S2
|
CC1(O)COCCOc2ncc1s2
| false
|
CC1(C)CCCCCC2CCC1C2
|
c1nc2sc1CCOCCO2
| 201.247
| 47.9988
| 0.7596
| 5
| 1
| 24
| 51.58
|
NC(=S)N1CC2(COC2C=C1)C=C
|
C=CC12COC1C=CN(C(N)=S)C2
| false
|
CCC12CCC1CCC(C(C)C)C2
|
C1=CC2OCC2CN1
| 196.275
| 55.0014
| 0.6305
| 2
| 1
| 25
| 38.49
|
CCC1CS(=O)(=O)C2=NOC(=N)N12
|
CCC1CS(=O)(=O)c2noc(=N)n21
| false
|
CCC1CC(C)(C)C2CCC(C)C12
|
N=c1onc2n1CCS2(=O)=O
| 203.223
| 41.7285
| -0.30603
| 6
| 1
| 22
| 88.95
|
COC(C)(C)C1=NC(C=C)=C(C)S1
|
C=Cc1nc(C(C)(C)OC)sc1C
| false
|
CCC1CC(C(C)(C)CC)CC1C
|
c1cscn1
| 197.303
| 56.977
| 2.97602
| 3
| 0
| 28
| 22.12
|
NS(=O)(=O)C=COCCOCC#C
|
C#CCOCCOC=CS(N)(=O)=O
| false
|
CCCCCCCCCC(C)(C)C
| 205.235
| 47.8512
| -0.5875
| 4
| 1
| 24
| 78.62
|
|
CC12C3CCC1(N)S(=O)(=O)OCC23
|
CC12C3CCC1(N)S(=O)(=O)OCC32
| false
|
CC1(C)CCC2C3CCC1(C)C23C
|
O=S1(=O)OCC2C3CCC1C32
| 203.263
| 46.1112
| 0.0475
| 4
| 1
| 26
| 69.39
|
CCC(N)C1CON(C=N)C(=S)N1
|
CCC(N)C1CON(C=N)C(=S)N1
| true
|
CCC(C)C1CCC(CC)C(C)C1
|
S=C1NCCON1
| 202.283
| 54.3628
| -0.17893
| 4
| 3
| 27
| 74.37
|
CC(C)C1OC2=C(NC=O)SN=C12
|
CC(C)C1Oc2c1nsc2NC=O
| false
|
CCCC1CCC2C(C(C)C)CC12
|
c1snc2c1OC2
| 198.247
| 50.0077
| 1.8009
| 4
| 1
| 23
| 51.22
|
C1CC2OC3(CC4=CSC=C34)CC12
|
c1scc2c1CC21CC2CCC2O1
| false
|
C1CC2CC3(CC4CCC4C3)C2C1
|
c1scc2c1CC21CC2CCC2O1
| 192.283
| 51.915
| 2.6984
| 2
| 0
| 25
| 9.23
|
CC(NS(N)(=O)=O)C1(O)CC1C#N
|
CC(NS(N)(=O)=O)C1(O)CC1C#N
| true
|
CCC1CC1(C)C(C)CC(C)(C)C
|
C1CC1
| 205.239
| 44.3747
| -1.55742
| 4
| 3
| 24
| 116.21
|
NS(=O)(=O)CC=CC(C=NO)C#N
|
N#CC(C=CCS(N)(=O)=O)C=NO
| false
|
CCCC(CC)CCCC(C)(C)C
| 203.223
| 46.4957
| -0.56912
| 5
| 2
| 22
| 116.54
|
|
NC12CS(=O)(=O)NC1C2C(O)C#C
|
C#CC(O)C1C2NS(=O)(=O)CC21N
| false
|
CCC(C)C1C2CC(C)(C)CC21C
|
O=S1(=O)CC2CC2N1
| 202.235
| 45.9587
| -2.3906
| 4
| 3
| 23
| 92.42
|
C1N=C2NOC(CC3=NC=C1S3)O2
|
c1nc2sc1CN=C1NOC(C2)O1
| false
|
C1CC2CCC(C2)CC2CCC1C2
|
c1nc2sc1CN=C1NOC(C2)O1
| 197.219
| 46.0507
| 0.4327
| 6
| 1
| 20
| 55.74
|
CCCC1=C(O)C(SN1N)=NNC
|
CCCc1c(O)c(=NNC)sn1N
| false
|
CCCC1CC(C)C(CCC)C1C
|
N=c1cc[nH]s1
| 202.283
| 52.7419
| -0.0434
| 6
| 3
| 27
| 75.57
|
COC1=NC(=O)C(Cl)=C2OCC2=N1
|
COc1nc2c(c(Cl)c(=O)n1)OC2
| false
|
CCC1CC(C)C(C)C2CCC2C1
|
O=c1cc2c(ncn1)CO2
| 200.581
| 44.196
| 0.3912
| 5
| 0
| 18
| 61.31
|
C=CCOC1=CC(=O)SN1CC#N
|
C=CCOc1cc(=O)sn1CC#N
| false
|
CCCCC1CC(C)CC1CCC
|
O=c1cc[nH]s1
| 196.231
| 49.884
| 0.99818
| 5
| 0
| 21
| 55.02
|
CC(N)C(C)(N)C1CC1NC(N)=S
|
CC(N)C(C)(N)C1CC1NC(N)=S
| true
|
CC(C)CC1CC1C(C)(C)C(C)C
|
C1CC1
| 202.327
| 58.0579
| -0.7273
| 3
| 4
| 31
| 90.09
|
N=C1ON=CC2=C1C(=O)S(=O)(=O)N2
|
N=c1oncc2c1C(=O)S(=O)(=O)N2
| false
|
CC1CCCC2CC(C)(C)C(C)C12
|
N=c1oncc2c1C(=O)S(=O)(=O)N2
| 201.163
| 39.2307
| -0.95043
| 6
| 2
| 16
| 113.12
|
NC1=CSC2=C1CNN2C(=N)C=C
|
C=CC(=N)N1NCc2c(N)csc21
| false
|
CCC(C)C1CCC2C(C)CCC12
|
c1cc2c(s1)NNC2
| 194.263
| 55.9738
| 1.31817
| 4
| 3
| 23
| 65.14
|
CC1CS(=O)(=O)OC1C(C)=CC#N
|
CC(=CC#N)C1OS(=O)(=O)CC1C
| false
|
CCCC(C)C1CC(C)(C)CC1C
|
O=S1(=O)CCCO1
| 201.247
| 47.1938
| 0.82098
| 4
| 0
| 24
| 67.16
|
O=CC1CN(CC2CN2)C(=S)NN1
|
O=CC1CN(CC2CN2)C(=S)NN1
| true
|
CCC1CCC(C)C(CC2CC2)C1
|
S=C1NNCCN1CC1CN1
| 200.267
| 52.0851
| -1.7796
| 4
| 3
| 25
| 66.31
|
CC(C)N1CC(CCN)CS1(=O)=O
|
CC(C)N1CC(CCN)CS1(=O)=O
| true
|
CCCC1CC(C(C)C)C(C)(C)C1
|
O=S1(=O)CCCN1
| 206.311
| 52.7902
| 0.0052
| 3
| 1
| 31
| 63.4
|
CC=COC1=C(C)C(O)CS1(=O)=O
|
CC=COC1=C(C)C(O)CS1(=O)=O
| true
|
CCCCC1C(C)C(C)CC1(C)C
|
O=S1(=O)C=CCC1
| 204.247
| 48.3926
| 0.5574
| 4
| 1
| 25
| 63.6
|
CC1NN(C2C=CC1C=C2)C(N)=S
|
CC1NN(C(N)=S)C2C=CC1C=C2
| false
|
CC(C)C1CC(C)C2CCC1CC2
|
C1=CC2C=CC1CNN2
| 195.291
| 56.7801
| 0.5495
| 2
| 2
| 26
| 41.29
|
COC1CC1(C=O)N1SC=NC1=O
|
COC1CC1(C=O)n1scnc1=O
| false
|
CCC1CC1(CC)C1CCCC1C
|
O=c1ncsn1C1CC1
| 200.219
| 45.826
| -0.3823
| 6
| 0
| 21
| 61.19
|
CC1=CCC2CC1C(=O)S(=O)(=O)O2
|
CC1=CCC2CC1C(=O)S(=O)(=O)O2
| true
|
CC1CCC2CC1C(C)C(C)(C)C2
|
O=C1C2C=CCC(C2)OS1(=O)=O
| 202.231
| 45.2808
| 0.5979
| 4
| 0
| 23
| 60.44
|
NC(=O)CC(=C)C1CNNS1(=O)=O
|
C=C(CC(N)=O)C1CNNS1(=O)=O
| false
|
CC(C)CC(C)C1CCCC1(C)C
|
O=S1(=O)CCNN1
| 205.239
| 46.7976
| -1.7758
| 4
| 3
| 24
| 101.29
|
CN=C1SC2=C(NC=C2O)N1N=C
|
C=Nn1c(=NC)sc2c(O)c[nH]c21
| false
|
CCC1CC2C(C)CCC2C1CC
|
N=c1[nH]c2[nH]ccc2s1
| 196.235
| 52.2645
| 0.7307
| 5
| 2
| 21
| 65.67
|
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