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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCOCS(=O)(=O)C(O)CN(C)C
|
CCOCS(=O)(=O)C(O)CN(C)C
| true
|
CCCCC(C)(C)C(C)CC(C)C
| 211.283
| 49.9736
| -0.7248
| 5
| 1
| 30
| 66.84
|
|
CC1C=CC=CC2CS(=O)(=O)OC12
|
CC1C=CC=CC2CS(=O)(=O)OC12
| true
|
CC1CCCCC2CC(C)(C)CC12
|
O=S1(=O)CC2C=CC=CCC2O1
| 200.259
| 49.5938
| 1.0933
| 3
| 0
| 25
| 43.37
|
COC1=CC(CO)=C(Cl)C(=O)N=N1
|
COc1cc(CO)c(Cl)c(=O)nn1
| false
|
CCC1CCC(C)C(C)C(CC)C1
|
O=c1ccccnn1
| 202.597
| 45.7868
| -0.0089
| 5
| 1
| 20
| 72.31
|
NN(C=O)C1=NS(=O)(=O)C2COC12
|
NN(C=O)C1=NS(=O)(=O)C2COC12
| true
|
CCC(C)C1CC(C)(C)C2CCC12
|
O=S1(=O)N=CC2OCC21
| 205.195
| 41.9732
| -2.1722
| 5
| 1
| 20
| 102.06
|
CN1C2CCC2ONC(=N)NC1=S
|
CN1C(=S)NC(=N)NOC2CCC21
| false
|
CC1CCC2CCC2C(C)C(C)C1
|
N=C1NOC2CCC2NC(=S)N1
| 200.267
| 52.2541
| -0.20673
| 3
| 3
| 25
| 60.38
|
CNC(C=C)C1=NC(=NS1)C#CC
|
C=CC(NC)c1nc(C#CC)ns1
| false
|
CCCC1CCC(C(CC)CC)C1
|
c1ncsn1
| 193.275
| 54.4587
| 1.356
| 4
| 1
| 24
| 37.81
|
NS(=O)(=O)C1N(O)C=NOC11CC1
|
NS(=O)(=O)C1N(O)C=NOC12CC2
| false
|
CC1CCCC2(CC2)C1C(C)(C)C
|
C1=NOC2(CC2)CN1
| 207.211
| 42.0627
| -1.2017
| 6
| 2
| 22
| 105.22
|
OC1CCS(=O)(=O)C(C=C)C1C=O
|
C=CC1C(C=O)C(O)CCS1(=O)=O
| false
|
CCC1C(C)CCC(C)(C)C1CC
|
O=S1(=O)CCCCC1
| 204.247
| 47.9496
| -0.4645
| 4
| 1
| 25
| 71.44
|
CN1N=C(CCO)C2=C1OC(=O)S2
|
Cn1nc(CCO)c2sc(=O)oc21
| false
|
CCCC1CC(C)C2CC(C)CC12
|
O=c1oc2[nH]ncc2s1
| 200.219
| 47.9168
| 0.1228
| 6
| 1
| 21
| 68.26
|
CCNC(=O)N1CS(=O)(=O)C2CC12
|
CCNC(=O)N1CS(=O)(=O)C2CC21
| false
|
CCCC(C)C1CC(C)(C)C2CC12
|
O=S1(=O)CNC2CC21
| 204.251
| 46.8915
| -0.4553
| 3
| 1
| 25
| 66.48
|
C1OC2=CC#CC3=NC(=CS3)C1=C2
|
C1#Cc2nc(cs2)C2=CC(=C1)OC2
| false
|
C1CC2CCC(C2)C2CCC(C1)C2
|
C1#Cc2nc(cs2)C2=CC(=C1)OC2
| 187.223
| 51.004
| 1.8057
| 3
| 0
| 18
| 22.12
|
O=CN1OC2=C(N=CS2)C1C1CN1
|
O=CN1Oc2scnc2C1C1CN1
| false
|
CCC1CC2CCCC2C1C1CC1
|
c1nc2c(s1)ONC2C1CN1
| 197.219
| 45.1767
| -0.0782
| 5
| 1
| 20
| 64.37
|
C=C1CC(CC2=NC(=O)SN2)=CO1
|
C=C1CC(Cc2nc(=O)s[nH]2)=CO1
| false
|
CC1CCC(CC2CCC(C)C2)C1
|
C=C1CC(Cc2nc(=O)s[nH]2)=CO1
| 196.231
| 49.3637
| 1.1918
| 4
| 1
| 21
| 54.98
|
CC1N(C=N)S(=O)(=O)C(C)C1(C)C
|
CC1N(C=N)S(=O)(=O)C(C)C1(C)C
| true
|
CCC1C(C)C(C)(C)C(C)C1(C)C
|
O=S1(=O)CCCN1
| 204.295
| 52.2475
| 1.04207
| 3
| 1
| 29
| 61.23
|
CC=C1C=CC2=C1SC(C)=C2CO
|
CC=C1C=Cc2c1sc(C)c2CO
| false
|
CCC1CCC2C(CC)C(C)CC12
|
C=C1C=Cc2ccsc21
| 192.283
| 57.6638
| 2.97892
| 2
| 1
| 25
| 20.23
|
CC1C2CCC(N2)S(=O)(=O)N1C=N
|
CC1C2CCC(N2)S(=O)(=O)N1C=N
| true
|
CCC1C(C)C2CCC(C2)C1(C)C
|
O=S1(=O)NCC2CCC1N2
| 203.267
| 48.9502
| -0.29453
| 4
| 2
| 26
| 73.26
|
CC1C2CC(C)OC12S(=O)(=O)C=C
|
C=CS(=O)(=O)C12OC(C)CC1C2C
| false
|
CCC(C)(C)C12CC(C)CC1C2C
|
C1CC2CC2O1
| 202.275
| 49.6658
| 1.3157
| 3
| 0
| 27
| 43.37
|
CC(N1CC(=O)C1)C1=C(Cl)C=CS1
|
CC(c1sccc1Cl)N1CC(=O)C1
| false
|
CC1CC(C(C)C2CCCC2C)C1
|
O=C1CN(Cc2cccs2)C1
| 215.705
| 54.324
| 2.3472
| 3
| 0
| 23
| 20.31
|
OC(=O)CC1=CN=C2N1SC=C2Cl
|
O=C(O)Cc1cnc2c(Cl)csn12
| false
|
CC(C)CC1CCC2C(C)CCC12
|
c1cn2sccc2n1
| 216.649
| 49.4188
| 1.6763
| 4
| 1
| 18
| 54.6
|
CC(C)(O)CNC1=C2COC2=NS1
|
CC(C)(O)CNc1snc2c1CO2
| false
|
CC(C)(C)CCC1CCC2CCC21
|
c1snc2c1CO2
| 200.263
| 51.2335
| 1.2183
| 5
| 2
| 25
| 54.38
|
CC1C(N1C(N)=S)C1=CNC(=O)N1
|
CC1C(c2c[nH]c(=O)[nH]2)N1C(N)=S
| false
|
CC1CCC(C2C(C)C2C(C)C)C1
|
O=c1[nH]cc(C2CN2)[nH]1
| 198.251
| 52.2408
| -0.3082
| 2
| 3
| 23
| 77.68
|
CC12CS(=O)(=O)C1(O)CC(C)(C)C2
|
CC1(C)CC2(C)CS(=O)(=O)C2(O)C1
| false
|
CC1(C)CC2(C)CC(C)(C)C2(C)C1
|
O=S1(=O)CC2CCCC21
| 204.291
| 49.8586
| 0.9297
| 3
| 1
| 29
| 54.37
|
CC1C=C(C=C)C(=O)CN1C(N)=S
|
C=CC1=CC(C)N(C(N)=S)CC1=O
| false
|
CCC1CC(C)C(C(C)C)CC1C
|
O=C1C=CCNC1
| 196.275
| 56.2404
| 0.6156
| 2
| 1
| 25
| 46.33
|
ON1C=C2CC=NN=C2CS1(=O)=O
|
O=S1(=O)CC2=NN=CCC2=CN1O
| false
|
CC1CC2CCCCC2CC1(C)C
|
O=S1(=O)CC2=NN=CCC2=CN1
| 201.207
| 46.0393
| -0.2646
| 5
| 1
| 20
| 82.33
|
NN=C1C(=C)CCC=C1S(N)(=O)=O
|
C=C1CCC=C(S(N)(=O)=O)C1=NN
| false
|
CCC1C(C)CCCC1C(C)(C)C
|
C=C1CCC=CC1=N
| 201.251
| 51.1866
| -0.1765
| 4
| 2
| 24
| 98.54
|
CC#CC1(CNC1)C(O)S(C)(=O)=O
|
CC#CC1(C(O)S(C)(=O)=O)CNC1
| false
|
CCCC1(C(C)C(C)(C)C)CCC1
|
C1CNC1
| 203.263
| 49.6033
| -1.0377
| 4
| 2
| 26
| 66.4
|
O=S1(=O)COCC(OC11CC1)C#C
|
C#CC1COCS(=O)(=O)C2(CC2)O1
| false
|
CCC1CCCC(C)(C)C2(CC2)C1
|
O=S1(=O)COCCOC12CC2
| 202.231
| 45.4098
| -0.1026
| 4
| 0
| 23
| 52.6
|
CC1C2COC3=C(N12)C(=O)N(O)S3
|
CC1C2COc3sn(O)c(=O)c3N12
| false
|
CC1CC2CCC3C(C)C3C2C1C
|
O=c1[nH]sc2c1N1CC1CO2
| 200.219
| 46.9875
| 0.1166
| 6
| 1
| 21
| 54.47
|
CC1C2N(OC3OC=CC123)C(N)=S
|
CC1C2N(C(N)=S)OC3OC=CC312
| false
|
CC(C)C1CC2CCCC23C(C)C13
|
C1=CC23CC2NOC3O1
| 198.247
| 49.1074
| 0.3519
| 3
| 1
| 23
| 47.72
|
NC(C1=CCOC1)C1=NC(N)=CS1
|
Nc1csc(C(N)C2=CCOC2)n1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
C1=C(Cc2nccs2)COC1
| 197.263
| 52.3568
| 0.6817
| 5
| 2
| 24
| 74.16
|
CC1C2C3=NSN=C3C(=O)C12C#N
|
CC1C2c3nsnc3C(=O)C12C#N
| false
|
CCC12C(C)C3CCCC3C1C2C
|
O=C1c2nsnc2C2CC12
| 191.215
| 44.1905
| 0.97768
| 5
| 0
| 18
| 66.64
|
OCC1=C2N(CC1O)C(=S)NC2=O
|
O=C1NC(=S)N2CC(O)C(CO)=C12
| false
|
CCC1C(C)CC2C(C)CC(C)C12
|
O=C1NC(=S)N2CCC=C12
| 200.219
| 47.5653
| -1.676
| 4
| 3
| 21
| 72.8
|
CC(=CC1=NSC(=O)N1)C(C)(C)C
|
CC(=Cc1nsc(=O)[nH]1)C(C)(C)C
| false
|
CC1CCC(CC(C)C(C)(C)C)C1
|
O=c1[nH]cns1
| 198.291
| 55.8407
| 2.2808
| 3
| 1
| 27
| 45.75
|
C=C1CCCOC2=C1S(=O)(=O)N=C2
|
C=C1CCCOC2=C1S(=O)(=O)N=C2
| true
|
CC1CCCCC2CCC(C)(C)C12
|
C=C1CCCOC2=C1S(=O)(=O)N=C2
| 199.231
| 48.7638
| 0.9788
| 3
| 0
| 22
| 55.73
|
O=CC12CC11CNN=CN1C(=S)N2
|
O=CC12CC13CNN=CN3C(=S)N2
| false
|
CCC12CC(C)C3CCCCC31C2
|
S=C1NC2CC23CNN=CN13
| 196.235
| 50.2104
| -1.1968
| 4
| 2
| 21
| 56.73
|
O=S1(=O)C2C=CC3CC1OCCN23
|
O=S1(=O)C2CC3C=CC1N3CCO2
| false
|
CC1(C)C2CCCC3C(CCC31)C2
|
O=S1(=O)C2CC3C=CC1N3CCO2
| 201.247
| 46.6988
| -0.2723
| 4
| 0
| 24
| 46.61
|
CN=CN1C(=O)SN=C1OC(C)=C
|
C=C(C)Oc1nsc(=O)n1C=NC
| false
|
CCCC1C(C)CCC1CC(C)C
|
O=c1[nH]cns1
| 199.235
| 51.63
| 0.7234
| 6
| 0
| 22
| 56.48
|
CC1CC=CCCC11CS(=O)(=O)N1
|
CC1CC=CCCC12CS(=O)(=O)N2
| false
|
CC1CCCCCC12CC(C)(C)C2
|
O=S1(=O)CC2(CCC=CCC2)N1
| 201.291
| 51.8085
| 1.0344
| 2
| 1
| 28
| 46.17
|
O=C1NC=C(S1)C1=COC=NC1=O
|
O=c1[nH]cc(-c2cocnc2=O)s1
| false
|
CC1CCC(C2CCCCC2C)C1
|
O=c1[nH]cc(-c2cocnc2=O)s1
| 196.187
| 46.7067
| 0.4516
| 5
| 1
| 17
| 75.96
|
CCC(C)(C)CNS(=O)(=O)N(C)O
|
CCC(C)(C)CNS(=O)(=O)N(C)O
| true
|
CCC(C)(C)CCC(C)(C)C(C)C
| 210.299
| 50.544
| 0.578
| 3
| 2
| 31
| 69.64
|
|
OCCON=C1NS(=O)(=O)N2CC12
|
O=S1(=O)NC(=NOCCO)C2CN21
| false
|
CCCCCC1CC(C)(C)C2CC12
|
N=C1NS(=O)(=O)N2CC12
| 207.211
| 43.0223
| -2.159
| 5
| 2
| 22
| 91
|
CC1OCC(N)C11NC2=CSC=C12
|
CC1OCC(N)C12Nc1cscc12
| false
|
CC1CCC(C)C12CC1CCCC12
|
c1scc2c1NC21CCOC1
| 196.275
| 53.0091
| 1.1149
| 4
| 2
| 25
| 47.28
|
CC1NC(=O)N2CC2C2=C1N=NS2
|
CC1NC(=O)N2CC2c2snnc21
| false
|
CC1CC(C)C2CC2C2CCCC12
|
O=C1NCc2nnsc2C2CN12
| 196.235
| 46.3027
| 0.679
| 4
| 1
| 21
| 57.89
|
NS(=O)(=O)N1CCC(C=C)=C1CO
|
C=CC1=C(CO)N(S(N)(=O)=O)CC1
| false
|
CCC1CCC(C(C)(C)C)C1CC
|
C1=CNCC1
| 204.251
| 48.739
| -0.672
| 3
| 2
| 25
| 83.63
|
CN(C)C1(COS1(=O)=O)C(=O)C#C
|
C#CC(=O)C1(N(C)C)COS1(=O)=O
| false
|
CCC(C)C1(C(C)C)CCC1(C)C
|
O=S1(=O)CCO1
| 203.219
| 45.1298
| -1.1934
| 5
| 0
| 22
| 63.68
|
OC1C2NC1C1=CCS(=O)(=O)OC21
|
O=S1(=O)CC=C2C3NC(C2O1)C3O
| false
|
CC1C2CC1C1CC(C)(C)CCC21
|
O=S1(=O)CC=C2C3CC(N3)C2O1
| 203.219
| 43.4613
| -1.6437
| 5
| 2
| 22
| 75.63
|
CC1N(C)C2COCC12S(N)(=O)=O
|
CC1N(C)C2COCC12S(N)(=O)=O
| true
|
CC1C(C)C2(C(C)(C)C)CCCC12
|
C1NC2COCC12
| 206.267
| 47.6702
| -1.2536
| 4
| 1
| 27
| 72.63
|
CS(=O)(=O)CCC=CN=C(N)C#C
|
C#CC(N)=NC=CCCS(C)(=O)=O
| false
|
CCC(C)CCCCCC(C)(C)C
| 200.263
| 53.9232
| -0.0748
| 3
| 1
| 25
| 72.52
|
|
CC(=C)C1=C(N)SC2=C1N=CC2=O
|
C=C(C)c1c(N)sc2c1N=CC2=O
| false
|
CC(C)C1C(C)CC2C(C)CCC21
|
O=C1C=Nc2ccsc21
| 192.243
| 55.9219
| 2.262
| 4
| 1
| 21
| 55.45
|
CC1=CC2OCC1C1=C2SC(O)=C1
|
CC1=CC2OCC1c1cc(O)sc12
| false
|
CC1CC2C3CCC(C(C)C3)C2C1
|
C1=CC2OCC1c1ccsc12
| 194.255
| 51.1748
| 2.5685
| 3
| 1
| 23
| 29.46
|
CC12NC(CO)CC1S(=O)(=O)C2O
|
CC12NC(CO)CC1S(=O)(=O)C2O
| true
|
CCC1CC2C(C)(C)C(C)C2(C)C1
|
O=S1(=O)CC2NCCC21
| 207.251
| 45.7461
| -1.7853
| 5
| 3
| 26
| 86.63
|
NS(=O)(=O)C=C1CN=C(C=C)N1O
|
C=CC1=NCC(=CS(N)(=O)=O)N1O
| false
|
CCC1CCC(CC(C)(C)C)C1C
|
C=C1CN=CN1
| 203.223
| 47.3147
| -0.5944
| 5
| 2
| 22
| 95.99
|
O=COC1=C(N=CS1)C1=CC=CC1
|
O=COc1scnc1C1=CC=CC1
| false
|
CCCC1CCCC1C1CCCC1
|
C1=CCC(c2cscn2)=C1
| 193.227
| 50.54
| 2.0216
| 4
| 0
| 20
| 39.19
|
C1CC#CC2OC3=NSC(CN1)=C23
|
C1#CC2Oc3nsc(c32)CNCC1
| false
|
C1CCCC2CC3CCC(CC1)C23
|
C1#CC2Oc3nsc(c32)CNCC1
| 192.243
| 49.5827
| 1.0733
| 4
| 1
| 21
| 34.15
|
CN=C1N(O)CCC=CCS1(=O)=O
|
CN=C1N(O)CCC=CCS1(=O)=O
| true
|
CCC1C(C)CCCCCC1(C)C
|
N=C1NCCC=CCS1(=O)=O
| 204.251
| 49.3953
| 0.0381
| 4
| 1
| 25
| 69.97
|
COC1=CON2NCS(=O)(=O)N=C12
|
COC1=CON2NCS(=O)(=O)N=C12
| true
|
CCC1CCC2CCC(C)(C)CC12
|
O=S1(=O)CNN2OC=CC2=N1
| 205.195
| 42.3735
| -1.0746
| 6
| 1
| 20
| 80.23
|
NC1=CSC(=N1)C1NC1CCC=O
|
Nc1csc(C2NC2CCC=O)n1
| false
|
CCCCC1CC1C1CCC(C)C1
|
c1csc(C2CN2)n1
| 197.263
| 51.4891
| 0.7173
| 5
| 2
| 24
| 77.92
|
CNN1CC(=CS1(=O)=O)C(O)C#C
|
C#CC(O)C1=CS(=O)(=O)N(NC)C1
| false
|
CCC(C)C1CC(CC)C(C)(C)C1
|
O=S1(=O)C=CCN1
| 202.235
| 47.6083
| -1.3558
| 4
| 2
| 23
| 69.64
|
CC1CNCC(C)C(N)S(=O)(=O)N1
|
CC1CNCC(C)C(N)S(=O)(=O)N1
| true
|
CC1CCCC(C)C(C)C(C)(C)C1
|
O=S1(=O)CCCNCCN1
| 207.299
| 51.5266
| -1.1816
| 4
| 3
| 30
| 84.22
|
CCC(N)C=NN1SC(=O)C=C1C
|
CCC(N)C=Nn1sc(=O)cc1C
| false
|
CCC(C)CCC1CC(C)CC1C
|
O=c1cc[nH]s1
| 199.279
| 55.4724
| 0.78942
| 5
| 1
| 26
| 60.38
|
CC1(C)CN2CC2C2=C1SC(=O)S2
|
CC1(C)CN2CC2c2sc(=O)sc21
| false
|
CC1CC2C3CC3CC(C)(C)C2C1
|
O=c1sc2c(s1)C1CN1CC2
| 213.327
| 55.806
| 1.8177
| 4
| 0
| 24
| 20.08
|
CN1CC=CCC2=C(C1)C(Cl)=CS2
|
CN1CC=CCc2scc(Cl)c2C1
| false
|
CC1CCCCC2CCC(C)C2C1
|
C1=CCc2sccc2CNC1
| 213.733
| 58.507
| 2.9456
| 2
| 0
| 25
| 3.24
|
OCC1NC(=S)NCCC11CCC1
|
OCC1NC(=S)NCCC12CCC2
| false
|
CCC1CC(C)CCCC12CCC2
|
S=C1NCCC2(CCC2)CN1
| 200.307
| 55.5112
| 0.3854
| 2
| 3
| 29
| 44.29
|
CN(C)C1=CC(C)=C(OC(C)=O)S1
|
CC(=O)Oc1sc(N(C)C)cc1C
| false
|
CC(C)CC1CC(C(C)C)CC1C
|
c1ccsc1
| 199.275
| 54.692
| 2.04782
| 4
| 0
| 26
| 29.54
|
CC12NCC1NC1=C2SC=C1C=C
|
C=Cc1csc2c1NC1CNC21C
| false
|
CCC1CCC2C1CC1CCC12C
|
c1cc2c(s1)C1NCC1N2
| 192.287
| 57.1754
| 2.0036
| 3
| 2
| 25
| 24.06
|
C=CC1=CC2CN2S(=O)(=O)ON=C1
|
C=CC1=CC2CN2S(=O)(=O)ON=C1
| true
|
CCC1CCCC(C)(C)C2CC2C1
|
O=S1(=O)ON=CC=CC2CN21
| 200.219
| 47.2708
| 0.0438
| 4
| 0
| 21
| 58.74
|
CN1C=NN=CNCC#CS1(=O)=O
|
CN1C=NN=CNCC#CS1(=O)=O
| true
|
CC1CCCCCCCCC1(C)C
|
O=S1(=O)C#CCNC=NN=CN1
| 200.223
| 49.4455
| -1.2163
| 5
| 1
| 21
| 74.13
|
OC1CS(=O)(=O)CC2(O)C(C#N)C12
|
N#CC1C2C(O)CS(=O)(=O)CC12O
| false
|
CCC1C2C(C)CC(C)(C)CC12C
|
O=S1(=O)CCC2CC2C1
| 203.219
| 42.2034
| -1.72362
| 5
| 2
| 22
| 98.39
|
CC12OC(=C)C(C1N)C1=C2N=NS1
|
C=C1OC2(C)c3nnsc3C1C2N
| false
|
CC1CC2(C)C(C)C1C1CCCC12
|
C=C1OC2CC1c1snnc12
| 195.247
| 48.2024
| 0.7217
| 5
| 1
| 22
| 61.03
|
C1OC2=C(CC3OC3C#C1)C=NS2
|
C1#CC2OC2Cc2cnsc2OC1
| false
|
C1CCC2CC2CC2CCCC2C1
|
C1#CC2OC2Cc2cnsc2OC1
| 193.227
| 47.75
| 0.8488
| 4
| 0
| 20
| 34.65
|
CN=CN=C1ONC=C1S(C)(=O)=O
|
CN=CN=c1o[nH]cc1S(C)(=O)=O
| false
|
CCCCC1CCCC1C(C)(C)C
|
N=c1cc[nH]o1
| 203.223
| 46.1475
| -0.43
| 4
| 1
| 22
| 87.79
|
CC(O)C1C2N1N(C)S(=O)(=O)C2=C
|
C=C1C2C(C(C)O)N2N(C)S1(=O)=O
| false
|
CC(C)C1C2C1C(C)C(C)(C)C2C
|
C=C1C2CN2NS1(=O)=O
| 204.251
| 46.9186
| -0.8761
| 4
| 1
| 25
| 60.62
|
CC1CC(C(=C)C1)C1=CN=C(N)S1
|
C=C1CC(C)CC1c1cnc(N)s1
| false
|
CC1CCC(C2CC(C)CC2C)C1
|
C=C1CCCC1c1cncs1
| 194.303
| 56.8054
| 2.795
| 3
| 1
| 27
| 38.91
|
CCNCCC1(CC1C)NC(N)=S
|
CCNCCC1(NC(N)=S)CC1C
| false
|
CCCCCC1(CC(C)C)CC1C
|
C1CC1
| 201.339
| 59.5938
| 0.5978
| 2
| 3
| 32
| 50.08
|
OCCC1(CC2=NSC=N2)CCO1
|
OCCC1(Cc2ncsn2)CCO1
| false
|
CCCC1(CC2CCCC2)CCC1
|
c1nc(CC2CCO2)ns1
| 200.263
| 48.6158
| 0.6221
| 5
| 1
| 25
| 55.24
|
OC(C#N)C1NNS(=O)(=O)N2CC12
|
N#CC(O)C1NNS(=O)(=O)N2CC12
| false
|
CCC(C)C1CCC(C)(C)C2CC12
|
O=S1(=O)NNCC2CN21
| 204.211
| 41.093
| -2.72372
| 5
| 3
| 21
| 105.23
|
NC1C(ON2C=C(Cl)C(Cl)=C12)C#C
|
C#CC1On2cc(Cl)c(Cl)c2C1N
| false
|
CCC1CC2CC(C)C(C)C2C1C
|
c1cc2n(c1)OCC2
| 217.055
| 50.5814
| 1.2387
| 3
| 1
| 19
| 40.18
|
CC1=C(Cl)C(C)=C(S1)C(O)CC=C
|
C=CCC(O)c1sc(C)c(Cl)c1C
| false
|
CCCC(C)C1CC(C)C(C)C1C
|
c1ccsc1
| 216.733
| 58.5768
| 3.62784
| 2
| 1
| 26
| 20.23
|
N=C(N=C1NC=CO1)C1=NSC=C1
|
N=C(N=c1[nH]cco1)c1ccsn1
| false
|
CC(CC1CCCC1)C1CCCC1
|
N=C(N=c1[nH]cco1)c1ccsn1
| 194.219
| 47.5644
| 0.99047
| 4
| 2
| 19
| 78.03
|
OCC1OC(=CC2=NN=CS2)C=C1
|
OCC1C=CC(=Cc2nncs2)O1
| false
|
CCC1CCC(CC2CCCC2)C1
|
C1=CC(=Cc2nncs2)OC1
| 196.231
| 48.9848
| 0.8263
| 5
| 1
| 21
| 55.24
|
COC(=C)N1OS(=O)(=O)CCN=C1
|
C=C(OC)N1C=NCCS(=O)(=O)O1
| false
|
CCC(C)C1CCCCC(C)(C)C1
|
O=S1(=O)CCN=CNO1
| 206.223
| 46.2188
| -0.2907
| 6
| 0
| 23
| 68.2
|
CC(=O)N1CS(=O)(=O)CC(O)C=C1
|
CC(=O)N1C=CC(O)CS(=O)(=O)C1
| false
|
CC1CCC(C(C)C)CC(C)(C)C1
|
O=S1(=O)CCC=CNC1
| 205.235
| 46.3206
| -0.9046
| 4
| 1
| 24
| 74.68
|
O=S1(=O)CC2C=CC=C2COC=C1
|
O=S1(=O)C=COCC2=CC=CC2C1
| false
|
CC1(C)CCCCC2CCCC2C1
|
O=S1(=O)C=COCC2=CC=CC2C1
| 198.243
| 49.5918
| 1.015
| 3
| 0
| 23
| 43.37
|
NCC1CN=C2SNC(=O)N2C=C1
|
NCC1C=CN2C(=O)NSC2=NC1
| false
|
CCC1CCC2CCC(C)C2CC1
|
O=C1NSC2=NCCC=CN12
| 198.251
| 51.9481
| 0.118
| 4
| 2
| 23
| 70.72
|
ONS(=O)(=O)C1CC2=CCCC2N1
|
O=S(=O)(NO)C1CC2=CCCC2N1
| false
|
CCC(C)(C)C1CC2CCCC2C1
|
C1=C2CCNC2CC1
| 204.251
| 46.4877
| -0.2968
| 4
| 3
| 25
| 78.43
|
NS(=O)(=O)CC1=C(C=NN1O)C#N
|
N#Cc1cnn(O)c1CS(N)(=O)=O
| false
|
CCC1CCC(C)C1CC(C)(C)C
|
c1cn[nH]c1
| 202.195
| 40.9377
| -1.21942
| 6
| 2
| 19
| 122
|
CC=C1C(O)C=C(NC(N)=S)C1=O
|
CC=C1C(=O)C(NC(N)=S)=CC1O
| false
|
CCC1C(C)CC(CC(C)C)C1C
|
C=C1CC=CC1=O
| 198.247
| 52.7749
| -0.4066
| 3
| 3
| 23
| 75.35
|
CON=CCN(C)S(=O)(=O)C(C)=O
|
CON=CCN(C)S(=O)(=O)C(C)=O
| true
|
CCCCCC(C)C(C)(C)C(C)C
| 208.239
| 47.7318
| -0.5733
| 5
| 0
| 25
| 76.04
|
|
NS(=O)(=O)C(=C)C(CCO)CC#N
|
C=C(C(CC#N)CCO)S(N)(=O)=O
| false
|
CCCC(CCC)C(C)C(C)(C)C
| 204.251
| 47.67
| -0.29912
| 4
| 2
| 25
| 104.18
|
|
OCC=C(CC1=NNSC1=O)C=C
|
C=CC(=CCO)Cc1n[nH]sc1=O
| false
|
CCCC(CC)CC1CCCC1C
|
O=c1cn[nH]s1
| 198.247
| 51.8045
| 0.4786
| 4
| 2
| 23
| 65.98
|
CC1C(O)CN1C(=N)C1=CSC=N1
|
CC1C(O)CN1C(=N)c1cscn1
| false
|
CC1CC(C(C)C2CCCC2)C1C
|
N=C(c1cscn1)N1CCC1
| 197.263
| 51.1175
| 0.53347
| 4
| 2
| 24
| 60.21
|
OCC1CC2CNS(=O)(=O)OCC12
|
O=S1(=O)NCC2CC(CO)C2CO1
| false
|
CCC1CC2CCC(C)(C)CCC12
|
O=S1(=O)NCC2CCC2CO1
| 207.251
| 45.0473
| -0.9044
| 4
| 2
| 26
| 75.63
|
CCC1=C(N=CS1)C1(O)C=NN=C1
|
CCc1scnc1C1(O)C=NN=C1
| false
|
CCC1CCCC1C1(C)CCCC1
|
C1=NN=CC1c1cscn1
| 195.247
| 52.3728
| 0.9633
| 5
| 1
| 22
| 57.84
|
CCS(=O)(=O)C1CC(=NC)N=CN1
|
CCS(=O)(=O)C1CC(=NC)N=CN1
| true
|
CCC1CCCC(C(C)(C)CC)C1
|
N=C1CCNC=N1
| 203.267
| 52.8525
| -0.2029
| 4
| 1
| 26
| 70.89
|
CS(=O)(=O)C12CCC3C1CCCN23
|
CS(=O)(=O)C12CCC3C1CCCN32
| false
|
CC(C)(C)C12CCC3C1CCCC32
|
C1CC2C3CCC2N3C1
| 201.291
| 50.0268
| 0.6153
| 3
| 0
| 28
| 37.38
|
NC(=S)N1C(=O)C2NC2(C#C)C1=O
|
C#CC12NC1C(=O)N(C(N)=S)C2=O
| false
|
CCC12CC1C(C)C(C(C)C)C2C
|
O=C1NC(=O)C2NC12
| 195.203
| 47.1261
| -2.0574
| 4
| 2
| 18
| 85.34
|
ON1C(C=C)C(=C)C2(CN2)S1(=O)=O
|
C=CC1C(=C)C2(CN2)S(=O)(=O)N1O
| false
|
CCC1C(C)C(C)(C)C2(CC2)C1C
|
C=C1CNS(=O)(=O)C12CN2
| 202.235
| 46.404
| -0.5687
| 4
| 2
| 23
| 79.55
|
NC1=NSC(=O)N1CC1(CC1)C#C
|
C#CC1(Cn2c(N)nsc2=O)CC1
| false
|
CCC1(CC2C(C)CCC2C)CC1
|
O=c1sncn1CC1CC1
| 195.247
| 51.2864
| 0.3004
| 5
| 1
| 22
| 60.91
|
CC1=NSC(C(=C)C=C)=C1C=CO
|
C=CC(=C)c1snc(C)c1C=CO
| false
|
CCCC1C(C)CCC1C(C)CC
|
c1cnsc1
| 193.271
| 57.7448
| 3.17942
| 3
| 1
| 24
| 33.12
|
CNC(C1CC1)C1=C(C)C(=N)SN1
|
CNC(c1[nH]sc(=N)c1C)C1CC1
| false
|
CCC(C1CC1)C1CCC(C)C1C
|
N=c1cc(CC2CC2)[nH]s1
| 197.307
| 53.7861
| 1.53459
| 3
| 3
| 28
| 51.67
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.