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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C2OC1C(=O)C2CS(C)(=O)=O
|
CC1C2OC1C(CS(C)(=O)=O)C2=O
| false
|
CC1C2CC1C(CC(C)(C)C)C2C
|
O=C1CC2CC1O2
| 204.247
| 46.0328
| -0.3666
| 4
| 0
| 25
| 60.44
|
O=C1NSC2=C1NC1C2C=CC1=O
|
O=C1C=CC2c3s[nH]c(=O)c3NC12
| false
|
CC1CCC2C1CC1C(C)CCC12
|
O=C1C=CC2c3s[nH]c(=O)c3NC12
| 194.215
| 49.2384
| 0.453
| 4
| 2
| 19
| 61.96
|
CC1(CCO)CN1C(=O)S(N)(=O)=O
|
CC1(CCO)CN1C(=O)S(N)(=O)=O
| true
|
CCCC1(C)CC1C(C)C(C)(C)C
|
C1CN1
| 208.239
| 45.317
| -1.1484
| 4
| 2
| 25
| 100.47
|
COC1=C(SC=C1C)C1CCCC1
|
COc1c(C)csc1C1CCCC1
| false
|
CCC1C(C)CCC1C1CCCC1
|
c1csc(C2CCCC2)c1
| 196.315
| 56.817
| 3.72272
| 2
| 0
| 29
| 9.23
|
CC1=NC=CS(=O)(=O)C2C(C#N)N12
|
CC1=NC=CS(=O)(=O)C2C(C#N)N12
| true
|
CCC1C2C(C)CCCC(C)(C)C12
|
O=S1(=O)C=CN=CN2CC21
| 197.219
| 46.1968
| -0.16172
| 5
| 0
| 20
| 73.3
|
CN(C)C(=O)C1=C(Cl)C(Cl)=C(N)S1
|
CN(C)C(=O)c1sc(N)c(Cl)c1Cl
| false
|
CC(C)C(C)C1CC(C)C(C)C1C
|
c1ccsc1
| 239.127
| 56.7689
| 2.3389
| 3
| 1
| 21
| 46.33
|
OCC1=CS(=O)(=O)OCC=C1C=C
|
C=CC1=CCOS(=O)(=O)C=C1CO
| false
|
CCC1CCCC(C)(C)CC1CC
|
O=S1(=O)C=CC=CCO1
| 202.231
| 48.3206
| 0.335
| 4
| 1
| 23
| 63.6
|
CC1C2CCC1S(=O)(=O)C(C2)C#N
|
CC1C2CCC1S(=O)(=O)C(C#N)C2
| false
|
CCC1CC2CCC(C2C)C1(C)C
|
O=S1(=O)CCC2CCC1C2
| 199.275
| 48.6138
| 1.11178
| 3
| 0
| 26
| 57.93
|
CN1OC2=C3CCOC3=NN2C1=S
|
Cn1oc2c3c(nn2c1=S)OCC3
| false
|
CC1CC2C3CCCC3CC2C1C
|
S=c1[nH]oc2c3c(nn12)OCC3
| 197.219
| 46.462
| 0.93019
| 6
| 0
| 20
| 44.6
|
NC1=C(Cl)C2=C(N1)NC1=C2ON=C1
|
Nc1[nH]c2[nH]c3cnoc3c2c1Cl
| false
|
CC1CC2CC3CCCC3C2C1C
|
c1cc2c([nH]1)[nH]c1cnoc12
| 196.597
| 49.6388
| 1.8728
| 3
| 3
| 18
| 83.63
|
C=C1CC2=C(C1=O)S(=O)(=O)C(=O)O2
|
C=C1CC2=C(C1=O)S(=O)(=O)C(=O)O2
| true
|
CC1CC2CC(C)C(C)(C)C2C1C
|
C=C1CC2=C(C1=O)S(=O)(=O)C(=O)O2
| 200.171
| 41.1908
| 0.292
| 5
| 0
| 17
| 77.51
|
CC1(C)NN=CC2=C1SN=C2C#N
|
CC1(C)NN=Cc2c(C#N)nsc21
| false
|
CCC1CCC2C1CCCC2(C)C
|
C1=NNCc2sncc21
| 192.247
| 50.5847
| 1.18698
| 5
| 1
| 21
| 61.07
|
CC1CC(C)C2=C(O1)SC(O)=C2N
|
CC1CC(C)c2c(sc(O)c2N)O1
| false
|
CC1CC(C)C2C(C1)CC(C)C2C
|
c1cc2c(s1)OCCC2
| 199.275
| 53.5182
| 2.3104
| 4
| 2
| 26
| 55.48
|
CN1C=NC=C2C1C(=C)OS2(=O)=O
|
C=C1OS(=O)(=O)C2=CN=CN(C)C12
| false
|
CC1CCCC2C1C(C)CC2(C)C
|
C=C1OS(=O)(=O)C2=CN=CNC12
| 200.219
| 47.2708
| 0.0438
| 5
| 0
| 21
| 58.97
|
CNC(=S)N1C=C(C=O)C2CC12C
|
CNC(=S)N1C=C(C=O)C2CC21C
| false
|
CCC(C)C1CC(CC)C2CC12C
|
C1=CC2CC2N1
| 196.275
| 54.1557
| 0.6677
| 2
| 1
| 25
| 32.34
|
CCNN=CC(=C)C1=CC(=O)NS1
|
C=C(C=NNCC)c1cc(=O)[nH]s1
| false
|
CCCCCC(C)C1CCC(C)C1
|
O=c1ccs[nH]1
| 197.263
| 56.1424
| 1.0449
| 4
| 2
| 24
| 57.25
|
O=C1NC(=CN=C1)C1COS1(=O)=O
|
O=c1cncc(C2COS2(=O)=O)[nH]1
| false
|
CC1CCCC(C2CCC2(C)C)C1
|
O=c1cncc(C2COS2(=O)=O)[nH]1
| 202.191
| 42.4705
| -0.829
| 5
| 1
| 19
| 89.12
|
NC=C(CC1=C(SN=C1)C=C)C#N
|
C=Cc1sncc1CC(C#N)=CN
| false
|
CCC(CC)CC1CCCC1CC
|
c1cnsc1
| 191.259
| 53.7924
| 1.69478
| 4
| 1
| 22
| 62.7
|
CCC(=NN(C)C(=S)NC=C)C#C
|
C#CC(CC)=NN(C)C(=S)NC=C
| false
|
CCCC(C)C(C)CC(CC)CC
| 195.291
| 60.2527
| 1.3354
| 2
| 1
| 26
| 27.63
|
|
N=C(C#N)N1CCS(=O)(=O)C=CC1
|
N#CC(=N)N1CC=CS(=O)(=O)CC1
| false
|
CCC(C)C1CCCC(C)(C)CC1
|
O=S1(=O)C=CCNCC1
| 199.235
| 47.8395
| -0.26865
| 4
| 1
| 22
| 85.02
|
CC1C(O)S(=O)(=O)N2C1COC2=N
|
CC1C2COC(=N)N2S(=O)(=O)C1O
| false
|
CC1CCC2C(C)C(C)C(C)(C)C12
|
N=C1OCC2CCS(=O)(=O)N12
| 206.223
| 43.3963
| -1.08013
| 5
| 2
| 23
| 90.69
|
ClC1=CN2N=CN=NC2=C1CC=C
|
C=CCc1c(Cl)cn2ncnnc12
| false
|
CCCC1C(C)CC2CCCCC21
|
c1cc2nncnn2c1
| 194.625
| 49.693
| 1.5062
| 4
| 0
| 20
| 43.08
|
CC=C1OCCC(=N)NN1C(N)=S
|
CC=C1OCCC(=N)NN1C(N)=S
| true
|
CCC1CCCC(C)CC1C(C)C
|
C=C1NNC(=N)CCO1
| 200.267
| 53.8128
| 0.29547
| 3
| 3
| 25
| 74.37
|
COC(CCC#C)=NNC(=S)NN
|
C#CCCC(=NNC(=S)NN)OC
| false
|
CCCCC(CC)CCC(C)CC
| 200.267
| 55.5678
| -0.3025
| 4
| 3
| 25
| 71.67
|
|
OC1=C(Cl)C(Cl)=CN1C1=CCCO1
|
Oc1c(Cl)c(Cl)cn1C1=CCCO1
| false
|
CC1CC(C2CCCC2)C(C)C1C
|
C1=C(n2cccc2)OCC1
| 220.055
| 50.9588
| 2.7192
| 3
| 1
| 20
| 34.39
|
C=C1C(=O)NS(=O)(=O)C11NC1C#N
|
C=C1C(=O)NS(=O)(=O)C12NC2C#N
| false
|
CCC1CC12C(C)C(C)CC2(C)C
|
C=C1C(=O)NS(=O)(=O)C12CN2
| 199.191
| 41.4702
| -1.80612
| 5
| 2
| 18
| 108.97
|
CCN(C)CCS(=O)(=O)C(O)C#C
|
C#CC(O)S(=O)(=O)CCN(C)CC
| false
|
CCC(C)CCC(C)(C)C(C)CC
| 205.279
| 51.7976
| -0.6955
| 4
| 1
| 28
| 57.61
|
|
CN=CNC1=NSC2=C1C(O)CO2
|
CN=CNc1nsc2c1C(O)CO2
| false
|
CCCCC1CCC2CCC(C)C12
|
c1nsc2c1CCO2
| 199.235
| 50.6075
| 0.6389
| 5
| 2
| 22
| 66.74
|
OC12CCC3NC13S(=O)(=O)NN=C2
|
O=S1(=O)NN=CC2(O)CCC3NC321
| false
|
CC1(C)CCCC2(C)CCC3CC312
|
O=S1(=O)NN=CC2CCC3NC231
| 203.223
| 44.386
| -1.9018
| 5
| 3
| 22
| 100.7
|
C=C1C=CC2NC(C12)S(=O)(=O)C#N
|
C=C1C=CC2NC(S(=O)(=O)C#N)C12
| false
|
CCC(C)(C)C1CC2CCC(C)C21
|
C=C1C=CC2NCC12
| 196.231
| 47.0145
| -0.07762
| 4
| 1
| 21
| 69.96
|
CC1(CCO1)C1=NSC(=N1)N1CC1
|
CC1(c2nsc(N3CC3)n2)CCO1
| false
|
CC1(C2CCC(C3CC3)C2)CCC1
|
C1CC(c2nsc(N3CC3)n2)O1
| 197.263
| 50.043
| 0.9936
| 5
| 0
| 24
| 38.02
|
CC1C2NC2C(C)=CC(O)S1(=O)=O
|
CC1=CC(O)S(=O)(=O)C(C)C2NC12
| false
|
CC1CC(C)C(C)(C)C(C)C2CC12
|
O=S1(=O)CC=CC2NC2C1
| 203.263
| 48.8573
| -0.5916
| 4
| 2
| 26
| 76.31
|
CC1C(=N)NS(=O)(=O)C(O)C1=NO
|
CC1C(=N)NS(=O)(=O)C(O)C1=NO
| true
|
CCC1C(C)C(C)CC(C)(C)C1C
|
N=C1CC(=N)NS(=O)(=O)C1
| 207.211
| 44.1745
| -1.31863
| 6
| 4
| 22
| 122.84
|
NCC1=C(O)N=C(S1)N1CCCC1
|
NCc1sc(N2CCCC2)nc1O
| false
|
CCC1CC(C2CCCC2)CC1C
|
c1csc(N2CCCC2)n1
| 199.279
| 53.1172
| 0.9076
| 5
| 2
| 26
| 62.38
|
OCC=C1C=CCS(=O)(=O)NC1=O
|
O=C1NS(=O)(=O)CC=CC1=CCO
| false
|
CCCC1CCCC(C)(C)CC1C
|
C=C1C=CCS(=O)(=O)NC1=O
| 203.219
| 46.2383
| -1.0791
| 4
| 2
| 22
| 83.47
|
CCC=C1C(C=C)C(=C)OS1(=O)=O
|
C=CC1C(=C)OS(=O)(=O)C1=CCC
| false
|
CCCC1C(CC)C(C)CC1(C)C
|
C=C1CC(=C)S(=O)(=O)O1
| 200.259
| 51.2058
| 1.9562
| 3
| 0
| 25
| 43.37
|
CC1=CC(Cl)=C(C=CC#N)C=C1C
|
Cc1cc(Cl)c(C=CC#N)cc1C
| false
|
CCCCC1CC(C)C(C)CC1C
|
c1ccccc1
| 191.661
| 55.573
| 3.49362
| 1
| 0
| 23
| 23.79
|
COC1=CSC2=C1CON(C)C2=N
|
COc1csc2c1CON(C)C2=N
| false
|
CCC1CCC2C(C)C(C)CCC12
|
N=C1NOCc2ccsc21
| 198.247
| 50.2517
| 1.45907
| 4
| 1
| 23
| 45.55
|
CN(C)N1C(=O)SC2=C1SC=C2C
|
Cc1csc2c1sc(=O)n2N(C)C
| false
|
CC(C)C1C(C)CC2C(C)CCC21
|
O=c1[nH]c2sccc2s1
| 214.315
| 58.764
| 1.63052
| 5
| 0
| 23
| 25.24
|
COC(N=N)=C1NC(=S)NC(C)=C1
|
COC(N=N)=C1C=C(C)NC(=S)N1
| false
|
CCC(CC)C1CC(C)CC(C)C1
|
C=C1C=CNC(=S)N1
| 198.251
| 51.8091
| 1.21437
| 4
| 3
| 23
| 69.5
|
CC1(ON(C=N)C=C1)C1=CC=CS1
|
CC1(c2cccs2)C=CN(C=N)O1
| false
|
CCC1CCC(C)(C2CCCC2)C1
|
C1=CC(c2cccs2)ON1
| 194.259
| 52.5187
| 2.33127
| 3
| 1
| 23
| 36.32
|
CN(NC1CC1)S(=O)(=O)N(C)C=N
|
CN(C=N)S(=O)(=O)N(C)NC1CC1
| false
|
CCC(C)C(C)(C)C(C)CC1CC1
|
C1CC1
| 206.271
| 49.3872
| -0.63113
| 4
| 2
| 27
| 76.5
|
CC1(O)C(CN)C(N)C2=NSN=C12
|
CC1(O)c2nsnc2C(N)C1CN
| false
|
CCC1C(C)C2CCCC2C1(C)C
|
C1Cc2nsnc2C1
| 200.267
| 48.9526
| -0.6661
| 6
| 3
| 25
| 98.05
|
CC1OC1(C)C1=NSC(=N)N1C=O
|
CC1OC1(C)c1nsc(=N)n1C=O
| false
|
CCC1C(C)CCC1C1(C)CC1C
|
N=c1[nH]c(C2CO2)ns1
| 199.235
| 46.0062
| 0.09627
| 6
| 1
| 22
| 71.27
|
CC1=C(Cl)C(=CN1NC=O)C1CO1
|
Cc1c(Cl)c(C2CO2)cn1NC=O
| false
|
CCCC1CC(C2CC2)C(C)C1C
|
c1cc(C2CO2)c[nH]1
| 200.625
| 48.2967
| 1.22112
| 3
| 1
| 22
| 46.56
|
COC=C1CNS(=O)(=O)C1CC=C
|
C=CCC1C(=COC)CNS1(=O)=O
| false
|
CCCC1CCC(C)(C)C1CCC
|
C=C1CNS(=O)(=O)C1
| 203.263
| 50.6165
| 0.3944
| 3
| 1
| 26
| 55.4
|
O=C1CCC2CS(=O)(=O)C3C(N1)C23
|
O=C1CCC2CS(=O)(=O)C3C(N1)C23
| true
|
CC1CCC2CC(C)(C)C3C(C1)C23
|
O=C1CCC2CS(=O)(=O)C3C(N1)C23
| 201.247
| 45.7195
| -0.692
| 3
| 1
| 24
| 63.24
|
CC=CC(O)(CNS(C)(=O)=O)C=O
|
CC=CC(O)(C=O)CNS(C)(=O)=O
| false
|
CCCC(C)(CC)CCC(C)(C)C
| 207.251
| 48.6743
| -0.9583
| 4
| 2
| 26
| 83.47
|
|
CONC1=NOC2=C1N=CC=C2Cl
|
CONc1noc2c(Cl)ccnc12
| false
|
CCCC1CCC2C(C)CCCC12
|
c1cnc2cnoc2c1
| 199.597
| 47.4457
| 1.8495
| 5
| 1
| 19
| 60.18
|
CC1(N)C(O)CON2N=CC(Cl)=C12
|
CC1(N)c2c(Cl)cnn2OCC1O
| false
|
CC1CCC2CCC(C)C(C)(C)C12
|
c1cc2n(n1)OCCC2
| 203.629
| 46.2302
| -0.4865
| 5
| 2
| 23
| 73.3
|
CC1C2CC1C1=NSN=C1C2C#C
|
C#CC1c2nsnc2C2CC1C2C
| false
|
CCC1C2CC(C2C)C2CCCC12
|
C1c2nsnc2C2CC1C2
| 190.271
| 51.495
| 2.0081
| 3
| 0
| 23
| 25.78
|
CC1N(C(N)=S)C(C=C1C=O)=NO
|
CC1C(C=O)=CC(=NO)N1C(N)=S
| false
|
CCC1CC(CC)C(C(C)C)C1C
|
N=C1C=CCN1
| 199.235
| 51.4549
| -0.1529
| 4
| 2
| 22
| 78.92
|
CCN1N=C(C#C)C2=C1SC(C)=N2
|
C#Cc1nn(CC)c2sc(C)nc12
| false
|
CCC1CC(CC)C2CC(C)CC12
|
c1nc2cn[nH]c2s1
| 191.259
| 53.751
| 1.80242
| 4
| 0
| 22
| 30.71
|
CC(=C)CC(C#N)N1SN=CC1=N
|
C=C(C)CC(C#N)n1sncc1=N
| false
|
CCC(CC(C)C)C1CCCC1C
|
N=c1cns[nH]1
| 194.263
| 50.0397
| 1.45495
| 5
| 1
| 23
| 65.46
|
CS(=O)(=O)C1C2CCC(=C)C1C2O
|
C=C1CCC2C(O)C1C2S(C)(=O)=O
| false
|
CC1CCC2C(C)C1C2C(C)(C)C
|
C=C1CCC2CC1C2
| 202.275
| 49.9926
| 0.3565
| 3
| 1
| 27
| 54.37
|
CN1C=C(Cl)C(C(O)C=NN)=C1O
|
Cn1cc(Cl)c(C(O)C=NN)c1O
| false
|
CCCC(C)C1C(C)CC(C)C1C
|
c1cc[nH]c1
| 203.629
| 49.727
| 0.362
| 5
| 3
| 23
| 83.77
|
CC1=C2CC3CC=CC3CC2=NS1
|
Cc1snc2c1CC1CC=CC1C2
| false
|
CC1CCC2CC3CCCC3CC12
|
C1=CC2Cc3nscc3CC2C1
| 191.299
| 54.996
| 2.74242
| 2
| 0
| 26
| 12.89
|
NC1C=CC(C=C1)C1=CC(Cl)=CO1
|
NC1C=CC(c2cc(Cl)co2)C=C1
| false
|
CC1CCC(C2CCC(C)C2)CC1
|
C1=CC(c2ccco2)C=CC1
| 195.649
| 52.7144
| 2.4699
| 2
| 1
| 23
| 39.16
|
CC=C1CC(=NN=C)N(C)S1(=O)=O
|
C=NN=C1CC(=CC)S(=O)(=O)N1C
| false
|
CCCC1CC(CC)C(C)(C)C1C
|
C=C1CC(=N)NS1(=O)=O
| 201.251
| 52.0408
| 0.5696
| 4
| 0
| 24
| 62.1
|
CC#CC1=CC2=C(S1)C(=C)CC2N
|
C=C1CC(N)c2cc(C#CC)sc21
| false
|
CCCC1CC2C(C)CC(C)C2C1
|
C=C1CCc2ccsc21
| 189.283
| 57.4504
| 2.5362
| 2
| 1
| 24
| 26.02
|
CC(C=O)C1C(C)(CS1(=O)=O)C=O
|
CC(C=O)C1C(C)(C=O)CS1(=O)=O
| false
|
CCC(C)C1C(C)(C)CC1(C)CC
|
O=S1(=O)CCC1
| 204.247
| 46.9738
| -0.1764
| 4
| 0
| 25
| 68.28
|
CCS(=O)(=O)C(=CC)C(=O)NN=C
|
C=NNC(=O)C(=CC)S(=O)(=O)CC
| false
|
CCCC(C)C(CC)C(C)(C)CC
| 204.251
| 50.9095
| 0.0567
| 4
| 1
| 25
| 75.6
|
|
CC1C2N1S(=O)(=O)OC2(C)CC=C
|
C=CCC1(C)OS(=O)(=O)N2C(C)C21
| false
|
CCCC1(C)CC(C)(C)C2C(C)C21
|
O=S1(=O)OCC2CN21
| 203.263
| 48.3128
| 0.6689
| 3
| 0
| 26
| 46.38
|
NS(=O)(=O)C1C23CC=CC12CCO3
|
NS(=O)(=O)C1C23C=CCC12OCC3
| false
|
CC(C)(C)C1C23CCCC12CCC3
|
C1=CC23CCOC2(C1)C3
| 201.247
| 46.3852
| -0.2375
| 3
| 1
| 24
| 69.39
|
CNC1C(CNC1S(C)(=O)=O)C#C
|
C#CC1CNC(S(C)(=O)=O)C1NC
| false
|
CCC1CCC(C(C)(C)C)C1CC
|
C1CCNC1
| 202.279
| 51.8052
| -1.2023
| 4
| 2
| 27
| 58.2
|
CCCNC1=C(O)N(C)C(O)=C1Cl
|
CCCNc1c(Cl)c(O)n(C)c1O
| false
|
CCCCC1C(C)C(C)C(C)C1C
|
c1cc[nH]c1
| 204.657
| 52.5333
| 1.9116
| 4
| 3
| 26
| 57.42
|
CNC12CC3C(CC1)OC3S2(=O)=O
|
CNC12CCC3OC(C3C1)S2(=O)=O
| false
|
CCC12CCC3CC(C3C1)C2(C)C
|
O=S1(=O)C2CCC3OC1C3C2
| 203.263
| 46.7125
| -0.1445
| 4
| 1
| 26
| 55.4
|
NC=CS(=O)(=O)C(NC(N)=S)C#C
|
C#CC(NC(N)=S)S(=O)(=O)C=CN
| false
|
CCCC(C)(C)C(CC)CC(C)C
| 219.291
| 54.7893
| -1.3764
| 4
| 3
| 22
| 98.21
|
|
COCC(=CC)N1SC(=O)NC1=N
|
CC=C(COC)n1sc(=O)[nH]c1=N
| false
|
CCCC(CC)C1CC(C)CC1C
|
N=c1[nH]sc(=O)[nH]1
| 201.251
| 50.6074
| 0.22457
| 5
| 2
| 24
| 70.87
|
CCC1CS(=O)(=O)NC(C)=CC1=O
|
CCC1CS(=O)(=O)NC(C)=CC1=O
| true
|
CCC1CC(C)(C)CC(C)CC1C
|
O=C1C=CNS(=O)(=O)CC1
| 203.263
| 49.4675
| 0.4185
| 3
| 1
| 26
| 63.24
|
ClC1=CC(=CN=C1CC#C)N1CC1
|
C#CCc1ncc(N2CC2)cc1Cl
| false
|
CCCC1CCC(C2CC2)CC1C
|
c1cncc(N2CC2)c1
| 192.649
| 53.997
| 1.7307
| 2
| 0
| 22
| 15.9
|
CCC1NS(=O)(=O)C2(N)C=COC12
|
CCC1NS(=O)(=O)C2(N)C=COC12
| true
|
CCC1CC(C)(C)C2(C)CCCC12
|
O=S1(=O)NCC2OC=CC21
| 204.251
| 47.0659
| -0.7345
| 4
| 2
| 25
| 81.42
|
CC(C1CC(C)N1C)N(O)C(N)=S
|
CC(C1CC(C)N1C)N(O)C(N)=S
| true
|
CC(C)C(C)C(C)C1CC(C)C1C
|
C1CNC1
| 203.311
| 55.5029
| 0.4023
| 3
| 2
| 30
| 52.73
|
C1C2CC3=C(C=CS3)C3OC3CN12
|
c1cc2c(s1)CC1CN1CC1OC21
| false
|
C1CC2CC3CC3CC3CC3C2C1
|
c1cc2c(s1)CC1CN1CC1OC21
| 193.271
| 50.998
| 1.4283
| 3
| 0
| 24
| 15.54
|
C=CN1CC=CC(CC#N)NC1=S
|
C=CN1CC=CC(CC#N)NC1=S
| true
|
CCCC1CCCC(CC)C(C)C1
|
S=C1NCC=CCN1
| 193.275
| 55.7947
| 1.15848
| 2
| 1
| 24
| 39.06
|
NC1CC1N1OCOC=CNC1=S
|
NC1CC1N1OCOC=CNC1=S
| true
|
CC1CCCCCCC1C1CC1C
|
S=C1NC=COCON1C1CC1
| 201.251
| 50.1301
| -0.347
| 4
| 2
| 24
| 59.75
|
CC1CCON=C2SNC(=N1)N2C
|
CC1CCON=C2SNC(=N1)N2C
| true
|
CC1CCCCC2CCC(C1)C2C
|
C1CN=C2NSC(=NOC1)N2
| 200.267
| 53.3907
| 0.6054
| 6
| 1
| 25
| 49.22
|
CON=C1NC(=S)NC=NC2CC12
|
CON=C1NC(=S)NC=NC2CC12
| true
|
CCCC1CC(C)CCCC2CC12
|
N=C1NC(=S)NC=NC2CC12
| 198.251
| 53.7004
| -0.1592
| 4
| 2
| 23
| 58.01
|
CC1OC(C)(C)C1S(=O)(=O)C(N)=O
|
CC1OC(C)(C)C1S(=O)(=O)C(N)=O
| true
|
CC1CC(C)(C)C1C(C)(C)C(C)C
|
C1COC1
| 207.251
| 46.9172
| 0.0458
| 4
| 1
| 26
| 86.46
|
CNC1=C(C=CCN1C(N)=S)C#N
|
CNC1=C(C#N)C=CCN1C(N)=S
| false
|
CCC1CCCC(C(C)C)C1CC
|
C1=CCNC=C1
| 194.263
| 54.3301
| 0.05638
| 3
| 2
| 23
| 65.08
|
CS(=O)(=O)NCC(CCC=O)=NO
|
CS(=O)(=O)NCC(CCC=O)=NO
| true
|
CCCCC(CC)CCC(C)(C)C
| 208.239
| 47.366
| -0.6551
| 5
| 2
| 25
| 95.83
|
|
CN1CC(O)C(=C)C2=C1SC(N)=C2
|
C=C1c2cc(N)sc2N(C)CC1O
| false
|
CC1CC2C(C)CC(C)C(C)C2C1
|
C=C1CCNc2sccc21
| 196.275
| 57.0422
| 1.1542
| 4
| 2
| 25
| 49.49
|
CNC1C(CCS1(=O)=O)C(=C)CO
|
C=C(CO)C1CCS(=O)(=O)C1NC
| false
|
CCC(C)C1CCC(C)(C)C1CC
|
O=S1(=O)CCCC1
| 205.279
| 50.9673
| -0.4849
| 4
| 2
| 28
| 66.4
|
CCC1(C)C=CCCNC(=S)N1O
|
CCC1(C)C=CCCNC(=S)N1O
| true
|
CCC1(C)CCCCCC(C)C1C
|
S=C1NCC=CCCN1
| 200.307
| 56.6792
| 1.6807
| 2
| 2
| 29
| 35.5
|
CCN1OC=NNC(=O)CS1(=O)=O
|
CCN1OC=NNC(=O)CS1(=O)=O
| true
|
CCC1CCCCC(C)CC1(C)C
|
O=C1CS(=O)(=O)NOC=NN1
| 207.211
| 43.8865
| -1.3572
| 5
| 1
| 22
| 88.07
|
NC(C#C)C1=CC2=C(SN=N2)C1O
|
C#CC(N)C1=Cc2nnsc2C1O
| false
|
CCC(C)C1CC2CCCC2C1C
|
C1=Cc2nnsc2C1
| 193.231
| 49.6542
| -0.071
| 5
| 2
| 20
| 72.03
|
COC(N=C1NSC=N1)=C(C)C#N
|
COC(N=c1ncs[nH]1)=C(C)C#N
| false
|
CCC(C)C(CC)CC1CCCC1
|
N=c1ncs[nH]1
| 196.235
| 47.3497
| 0.77338
| 5
| 1
| 21
| 74.06
|
CCC1=NSN=C1OC(=CC)C#C
|
C#CC(=CC)Oc1nsnc1CC
| false
|
CCC(CC)CC1CCCC1CC
|
c1cnsn1
| 194.259
| 52.505
| 2.0163
| 4
| 0
| 23
| 35.01
|
O1C=NC2=C(N=CS2)C2=CN=CN12
|
C1=Nc2scnc2-c2cncn2O1
| false
|
C1CC2CCCC2C2CCCC2C1
|
C1=Nc2scnc2-c2cncn2O1
| 192.203
| 48.067
| 1.1086
| 6
| 0
| 17
| 52.3
|
CC12OC1C1=C(N)SN=C1N1CC21
|
CC12OC1c1c(nsc1N)N1CC12
| false
|
CC1CCC2C3CC3C3(C)CC3C12
|
c1snc2c1C1OC1C1CN21
| 195.247
| 49.8914
| 0.7575
| 5
| 1
| 22
| 54.45
|
C=C1NC(=S)N(C1=C)C1=NSC=N1
|
C=c1[nH]c(=S)n(-c2ncsn2)c1=C
| false
|
CC1CC(C)C(C2CCCC2)C1C
|
C=c1[nH]c(=S)n(-c2ncsn2)c1=C
| 210.287
| 54.7147
| 0.20699
| 5
| 1
| 19
| 46.5
|
CN1C(=O)CC2=C1N=C(CC#C)S2
|
C#CCc1nc2c(s1)CC(=O)N2C
| false
|
CCCC1CC2CC(C)C(C)C2C1
|
O=C1Cc2scnc2N1
| 192.243
| 51.765
| 0.8377
| 3
| 0
| 21
| 33.2
|
CC1=C(C(CO)C=NN1)S(N)(=O)=O
|
CC1=C(S(N)(=O)=O)C(CO)C=NN1
| false
|
CCC1CCCC(C)C1C(C)(C)C
|
C1=CNN=CC1
| 205.239
| 48.0107
| -1.2961
| 5
| 3
| 24
| 104.78
|
N=CNC(=S)NCC1C2OC=CC12
|
N=CNC(=S)NCC1C2C=COC21
| false
|
CCCC(C)CCC1C2CCCC21
|
C1=CC2CC2O1
| 197.263
| 53.5131
| 0.21607
| 3
| 3
| 24
| 57.14
|
CC=CN1C(C=C)C=NOS1(=O)=O
|
C=CC1C=NOS(=O)(=O)N1C=CC
| false
|
CCCC1C(CC)CCCC1(C)C
|
O=S1(=O)NCC=NO1
| 202.235
| 49.1348
| 0.6374
| 4
| 0
| 23
| 58.97
|
CC(=C)N(C=O)C1=NCCS1(=O)=O
|
C=C(C)N(C=O)C1=NCCS1(=O)=O
| false
|
CCC(C(C)C)C1CCCC1(C)C
|
O=S1(=O)C=NCC1
| 202.235
| 48.8058
| -0.2372
| 4
| 0
| 23
| 66.81
|
COC1CCOC2=C(OC1)SC=N2
|
COC1CCOc2ncsc2OC1
| false
|
CCC1CCCC2CCCC2CC1
|
c1nc2c(s1)OCCCCO2
| 201.247
| 48.518
| 1.3194
| 5
| 0
| 24
| 40.58
|
CCNCCNN(C)S(=O)(=O)CN
|
CCNCCNN(C)S(=O)(=O)CN
| true
|
CCCCCCC(C)C(C)(C)CC
| 210.303
| 52.2836
| -1.7217
| 5
| 3
| 31
| 87.46
|
|
C=CC1CNNS(=O)(=O)NC(=C)C1
|
C=CC1CNNS(=O)(=O)NC(=C)C1
| true
|
CCC1CCCC(C)(C)CC(C)C1
|
C=C1CCCNNS(=O)(=O)N1
| 203.267
| 50.6379
| -0.3654
| 3
| 3
| 26
| 70.23
|
COC1=C(ON=C1)C1=NSC(O)=C1
|
COc1cnoc1-c1cc(O)sn1
| false
|
CCC1CCCC1C1CCC(C)C1
|
c1cc(-c2ccsn2)on1
| 198.203
| 45.8278
| 1.5123
| 6
| 1
| 19
| 68.38
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.