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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1C(=N)NC2=C1SC=C2
|
N=C1Nc2ccsc2C1O
| false
|
CC1CC2CCCC2C1C
|
N=C1Cc2sccc2N1
| 154.194
| 40.6282
| 1.18427
| 3
| 3
| 16
| 56.11
|
O=CCOCC1=CSC=C1
|
O=CCOCc1ccsc1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 156.206
| 40.039
| 1.4636
| 3
| 0
| 18
| 26.3
|
ON=CNC1=CC(Cl)=CN1
|
ON=CNc1cc(Cl)c[nH]1
| false
|
CCCCC1CCC(C)C1
|
c1cc[nH]c1
| 159.576
| 39.7039
| 1.4975
| 2
| 3
| 16
| 60.41
|
C=C1CS(=O)(=O)NCC=C1
|
C=C1C=CCNS(=O)(=O)C1
| false
|
CC1CCCCC(C)(C)C1
|
C=C1C=CCNS(=O)(=O)C1
| 159.21
| 40.0695
| 0.0318
| 2
| 1
| 19
| 46.17
|
C1OC1C#CC1=CN=CS1
|
C(#CC1CO1)c1cncs1
| false
|
C1CCC(CCC2CC2)C1
|
C(#CC1CO1)c1cncs1
| 151.19
| 38.732
| 0.8934
| 3
| 0
| 15
| 25.42
|
NC1=C(N)N(C=C)C(=O)S1
|
C=Cn1c(N)c(N)sc1=O
| false
|
CCC1C(C)CC(C)C1C
|
O=c1[nH]ccs1
| 157.198
| 43.7908
| 0.1747
| 5
| 2
| 17
| 74.04
|
NCC12CC1S(=O)(=O)NN2
|
NCC12CC1S(=O)(=O)NN2
| true
|
CCC12CCC(C)(C)C1C2
|
O=S1(=O)NNC2CC21
| 163.202
| 35.3816
| -2.1062
| 4
| 3
| 19
| 84.22
|
O=CS(=O)(=O)C1=CC=CO1
|
O=CS(=O)(=O)c1ccco1
| false
|
CCC(C)(C)C1CCCC1
|
c1ccoc1
| 160.15
| 32.6443
| 0.2435
| 4
| 0
| 14
| 64.35
|
OC1=CN=C(S1)C=NN=C
|
C=NN=Cc1ncc(O)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 155.182
| 40.9218
| 0.8832
| 5
| 1
| 15
| 57.84
|
COC1=CC2=C(SC=N2)S1
|
COc1cc2ncsc2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ncsc2s1
| 171.246
| 44.049
| 2.3664
| 4
| 0
| 15
| 22.12
|
CN(C(=C)CO)C(=S)NN
|
C=C(CO)N(C)C(=S)NN
| false
|
CCC(C)C(C)C(C)CC
| 161.23
| 43.9099
| -0.8276
| 3
| 3
| 21
| 61.52
|
|
OS(=O)(=O)C(C=C)C1CC1
|
C=CC(C1CC1)S(=O)(=O)O
| false
|
CCC(C1CC1)C(C)(C)C
|
C1CC1
| 162.21
| 38.2576
| 0.8388
| 2
| 1
| 20
| 54.37
|
O=S1(=O)COC11CCCC1
|
O=S1(=O)COC12CCCC2
| false
|
CC1(C)CCC12CCCC2
|
O=S1(=O)COC12CCCC2
| 162.21
| 36.0708
| 0.6592
| 3
| 0
| 20
| 43.37
|
NCCCC1=COC(=O)S1
|
NCCCc1coc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1occs1
| 159.21
| 40.2304
| 0.5926
| 4
| 1
| 19
| 56.23
|
CC1CS(=O)(=O)OCCO1
|
CC1CS(=O)(=O)OCCO1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)CCOCCO1
| 166.198
| 35.1528
| -0.2485
| 4
| 0
| 20
| 52.6
|
NC=C(CNC(N)=S)C=O
|
NC=C(C=O)CNC(N)=S
| false
|
CCC(CC)CCC(C)C
| 159.214
| 43.1225
| -1.1389
| 3
| 3
| 19
| 81.14
|
|
O=CCCC1CS(=O)(=O)O1
|
O=CCCC1CS(=O)(=O)O1
| true
|
CCCCC1CC(C)(C)C1
|
O=S1(=O)CCO1
| 164.182
| 33.9578
| -0.3059
| 4
| 0
| 18
| 60.44
|
COS(=O)(=O)C(C)CC#N
|
COS(=O)(=O)C(C)CC#N
| true
|
CCCC(C)C(C)(C)CC
| 163.198
| 35.6208
| 0.26478
| 4
| 0
| 19
| 67.16
|
|
CC1CNC(=S)N(N1)C=O
|
CC1CNC(=S)N(C=O)N1
| false
|
CCC1CC(C)CCC1C
|
S=C1NCCNN1
| 159.214
| 41.1014
| -0.774
| 3
| 2
| 19
| 44.37
|
CC(=O)COC1=CSN=C1
|
CC(=O)COc1cnsc1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 157.194
| 38.29
| 1.1109
| 4
| 0
| 17
| 39.19
|
O=C(C1CO1)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(=O)C1CO1
| false
|
CCC(C)(C)C(C)C1CC1
|
C1CO1
| 160.15
| 32.4998
| -1.0827
| 4
| 0
| 14
| 63.74
|
NCC1=C(OC=C1Cl)C=C
|
C=Cc1occ(Cl)c1CN
| false
|
CCC1CCC(C)C1CC
|
c1ccoc1
| 157.6
| 41.7004
| 2.0347
| 2
| 1
| 18
| 39.16
|
OC1=CC(NNC=N)=CS1
|
N=CNNc1csc(O)c1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 157.198
| 41.5259
| 0.97727
| 4
| 4
| 17
| 68.14
|
CC1CCC1(N)S(O)(=O)=O
|
CC1CCC1(N)S(=O)(=O)O
| false
|
CC1CCC1(C)C(C)(C)C
|
C1CCC1
| 165.214
| 36.865
| -0.0409
| 3
| 2
| 21
| 80.39
|
CC1=CSC(CON=C)=N1
|
C=NOCc1nc(C)cs1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 156.21
| 41.189
| 1.58372
| 4
| 0
| 18
| 34.48
|
CCN(C)C1=CC=C(O)S1
|
CCN(C)c1ccc(O)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 157.238
| 44.9278
| 1.9098
| 3
| 1
| 21
| 23.47
|
N#CC1=CC2=C(O1)SC=C2
|
N#Cc1cc2ccsc2o1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ccsc2o1
| 149.174
| 38.806
| 2.36598
| 3
| 0
| 13
| 36.93
|
CS(=O)(=O)C12CC1C=NN2
|
CS(=O)(=O)C12CC1C=NN2
| true
|
CC(C)(C)C12CCCC1C2
|
C1=NNC2CC12
| 160.198
| 37.3095
| -0.6638
| 4
| 1
| 18
| 58.53
|
CC(=C)C1=C(SN=N1)C#C
|
C#Cc1snnc1C(=C)C
| false
|
CCC1CCCC1C(C)C
|
c1csnn1
| 150.206
| 42.552
| 1.5525
| 3
| 0
| 16
| 25.78
|
NC1=NSN=C1C1CC1O
|
Nc1nsnc1C1CC1O
| false
|
CC1CCCC1C1CC1C
|
c1nsnc1C1CC1
| 157.198
| 37.6862
| -0.0315
| 5
| 2
| 17
| 72.03
|
CS(=O)(=O)NOC1CCC1
|
CS(=O)(=O)NOC1CCC1
| true
|
CC(C)(C)CCC1CCC1
|
C1CCC1
| 165.214
| 36.7035
| 0.0197
| 3
| 1
| 21
| 55.4
|
CC1=CS(=O)(=O)N(C1)N=C
|
C=NN1CC(C)=CS1(=O)=O
| false
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)C=CCN1
| 160.198
| 38.9318
| 0.1512
| 3
| 0
| 18
| 49.74
|
C#CC1=CC2=C(NN=N2)S1
|
C#Cc1cc2nn[nH]c2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2nn[nH]c2s1
| 149.178
| 39.7007
| 1.0007
| 3
| 1
| 13
| 41.57
|
C=CC1=NN=C2C=CSN12
|
C=Cc1nnc2ccsn12
| false
|
CCC1CCC2CCCC12
|
c1cc2nncn2s1
| 151.194
| 40.955
| 1.4338
| 4
| 0
| 15
| 30.19
|
O=S1(=O)CC2COCOC12
|
O=S1(=O)CC2COCOC21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)CC2COCOC21
| 164.182
| 32.9688
| -0.6386
| 4
| 0
| 18
| 52.6
|
CC1NS(=O)(=O)C2OC12C
|
CC1NS(=O)(=O)C2OC12C
| true
|
CC1CC(C)(C)C2CC12C
|
O=S1(=O)NCC2OC21
| 163.198
| 34.7955
| -0.5771
| 3
| 1
| 19
| 58.7
|
CC1=C(CCO)SNC1=O
|
Cc1c(CCO)s[nH]c1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1ccs[nH]1
| 159.21
| 40.4665
| 0.27962
| 3
| 2
| 19
| 53.09
|
NN1SC2=C(CC=C2)C1=N
|
N=c1c2c(sn1N)C=CC2
| false
|
CC1CC2CCCC2C1C
|
N=c1[nH]sc2c1CC=C2
| 153.21
| 41.0521
| 0.31217
| 4
| 2
| 17
| 54.8
|
C=C1CN2C(=S)NCC2=C1
|
C=C1C=C2CNC(=S)N2C1
| false
|
CC1CC2CCC(C)C2C1
|
C=C1C=C2CNC(=S)N2C1
| 152.222
| 44.5297
| 0.6302
| 1
| 1
| 18
| 15.27
|
CCNS(=O)(=O)C=NN=C
|
C=NN=CS(=O)(=O)NCC
| false
|
CCCCC(C)(C)CCC
| 163.202
| 40.6375
| -0.4304
| 4
| 1
| 19
| 70.89
|
|
NN1C=CC(CO)S1(=O)=O
|
NN1C=CC(CO)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CC=CN1
| 164.186
| 34.96
| -1.6199
| 4
| 2
| 18
| 83.63
|
O=S1(=O)C=CC2CCC=C12
|
O=S1(=O)C=CC2CCC=C21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)C=CC2CCC=C21
| 156.206
| 38.8668
| 1.2224
| 2
| 0
| 18
| 34.14
|
CC(O)S(=O)(=O)C(=C)C=O
|
C=C(C=O)S(=O)(=O)C(C)O
| false
|
CCC(C)C(C)(C)C(C)C
| 164.182
| 35.8046
| -0.5479
| 4
| 1
| 18
| 71.44
|
|
CC1CC1OC1=CN=NS1
|
CC1CC1Oc1cnns1
| false
|
CC1CC1CC1CCCC1
|
c1nnsc1OC1CC1
| 156.21
| 38.106
| 1.3253
| 4
| 0
| 18
| 35.01
|
CC1CNN2SC(=O)C=C12
|
CC1CNn2sc(=O)cc21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1cc2n(s1)NCC2
| 156.21
| 41.2217
| 0.5704
| 4
| 1
| 18
| 34.03
|
COCC1=NC(C=C)=CS1
|
C=Cc1csc(COC)n1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 155.222
| 42.918
| 1.9325
| 3
| 0
| 19
| 22.12
|
CNNS(=O)(=O)CC#CC
|
CC#CCS(=O)(=O)NNC
| false
|
CCCCC(C)(C)CCC
| 162.214
| 39.4322
| -0.9365
| 3
| 2
| 20
| 58.2
|
|
S=C1NC=NC=C(N1)C#C
|
C#CC1=CN=CNC(=S)N1
| false
|
CCC1CCCCC(C)C1
|
S=C1NC=CN=CN1
| 151.194
| 44.2774
| -0.033
| 2
| 2
| 15
| 36.42
|
CN1C=NNC=CS1(=O)=O
|
CN1C=NNC=CS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)C=CNN=CN1
| 161.186
| 37.4505
| -0.7343
| 4
| 1
| 17
| 61.77
|
CC1(C)CC1S(=O)(=O)C=C
|
C=CS(=O)(=O)C1CC1(C)C
| false
|
CCC(C)(C)C1CC1(C)C
|
C1CC1
| 160.238
| 41.3028
| 1.3432
| 2
| 0
| 22
| 34.14
|
CCC#CC1=C(C)SN=N1
|
CCC#Cc1nnsc1C
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 152.222
| 41.815
| 1.60802
| 3
| 0
| 18
| 25.78
|
CCCN1NC(=N)SC1=O
|
CCCn1[nH]c(=N)sc1=O
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH][nH]c(=O)s1
| 159.214
| 39.0754
| 0.12737
| 4
| 2
| 19
| 61.64
|
CCC1=NSC(C=C)=C1Cl
|
C=Cc1snc(CC)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 173.668
| 46.593
| 3.0019
| 2
| 0
| 18
| 12.89
|
CN1C(=N)CN(C=C)C1=S
|
C=CN1CC(=N)N(C)C1=S
| false
|
CCC1CC(C)C(C)C1C
|
N=C1CNC(=S)N1
| 155.226
| 44.9907
| 0.63947
| 2
| 1
| 19
| 30.33
|
O=S1(=O)CCC=C1C1CN1
|
O=S1(=O)CCC=C1C1CN1
| true
|
CC1(C)CCCC1C1CC1
|
O=S1(=O)CCC=C1C1CN1
| 159.21
| 38.2775
| -0.3394
| 3
| 1
| 19
| 56.08
|
CC(C)ON1CCNC1=S
|
CC(C)ON1CCNC1=S
| true
|
CC(C)CC1CCCC1C
|
S=C1NCCN1
| 160.242
| 43.5277
| 0.5165
| 2
| 1
| 22
| 24.5
|
CC(N)C1=NSC=C1CN
|
CC(N)c1nscc1CN
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 157.242
| 42.6078
| 0.6215
| 4
| 2
| 21
| 64.93
|
O=S1(=O)C2OC2CC11CN1
|
O=S1(=O)C2OC2CC12CN2
| false
|
CC1(C)C2CC2CC12CC2
|
O=S1(=O)C2OC2CC12CN2
| 161.182
| 32.9315
| -1.1707
| 4
| 1
| 17
| 68.61
|
O=S1(=O)NC2CC3NC3C12
|
O=S1(=O)NC2CC3NC3C21
| false
|
CC1(C)CC2CC3CC3C21
|
O=S1(=O)NC2CC3NC3C21
| 160.198
| 34.9602
| -1.5993
| 3
| 2
| 18
| 68.11
|
OC12CC1CC(=C)S2(=O)=O
|
C=C1CC2CC2(O)S1(=O)=O
| false
|
CC1CC2CC2(C)C1(C)C
|
C=C1CC2CC2S1(=O)=O
| 160.194
| 35.7336
| 0.0271
| 3
| 1
| 18
| 54.37
|
O=S1(=O)OC=CC2CC2O1
|
O=S1(=O)OC=CC2CC2O1
| true
|
CC1(C)CCCC2CC2C1
|
O=S1(=O)OC=CC2CC2O1
| 162.166
| 32.1248
| 0.1802
| 4
| 0
| 16
| 52.6
|
CCC=CC1=CSC(C)=C1
|
CCC=Cc1csc(C)c1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 152.262
| 48.381
| 3.47972
| 1
| 0
| 22
| 0
|
CC1=CCC2=C(O1)SN=C2
|
CC1=CCc2cnsc2O1
| false
|
CC1CCC2CCCC2C1
|
C1=COc2sncc2C1
| 153.206
| 40.203
| 1.9818
| 3
| 0
| 17
| 22.12
|
NC1C2CC2C2=C1C=NS2
|
NC1c2cnsc2C2CC12
| false
|
CC1C2CCCC2C2CC12
|
c1nsc2c1CC1CC21
| 152.222
| 39.8904
| 1.26
| 3
| 1
| 18
| 38.91
|
OC1=C2CCNN2C=C1Cl
|
Oc1c(Cl)cn2c1CCN2
| false
|
CC1CC2CCCC2C1C
|
c1cc2n(c1)NCC2
| 158.588
| 39.0385
| 0.9467
| 3
| 2
| 17
| 37.19
|
CC(C=O)C=CS(C)(=O)=O
|
CC(C=O)C=CS(C)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 162.21
| 39.2118
| 0.3797
| 3
| 0
| 20
| 51.21
|
|
CC1=C(O)SC2=C1N=CS2
|
Cc1c(O)sc2scnc12
| false
|
CC1CC2CCCC2C1C
|
c1cc2ncsc2s1
| 171.246
| 43.8988
| 2.37182
| 4
| 1
| 15
| 33.12
|
CC1CCCS(=O)(=O)C1O
|
CC1CCCS(=O)(=O)C1O
| true
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)CCCCC1
| 164.226
| 38.1916
| 0.1495
| 3
| 1
| 22
| 54.37
|
CC1=C(Cl)C(O)=C(N1)C#N
|
Cc1[nH]c(C#N)c(O)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 156.572
| 36.9195
| 1.5538
| 2
| 2
| 15
| 59.81
|
NC1CC2CC1S(=O)(=O)N2
|
NC1CC2CC1S(=O)(=O)N2
| true
|
CC1CC2CC1C(C)(C)C2
|
O=S1(=O)NC2CCC1C2
| 162.214
| 36.8409
| -1.2223
| 3
| 2
| 20
| 72.19
|
CC(C)C1=CN=C(CO)S1
|
CC(C)c1cnc(CO)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 157.238
| 42.1258
| 1.7588
| 3
| 1
| 21
| 33.12
|
CC1=NN2SC=C(Cl)C2=C1
|
Cc1cc2c(Cl)csn2n1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsn2n1
| 172.64
| 42.816
| 2.35762
| 3
| 0
| 15
| 17.3
|
NCC1CNC2=NSC=C12
|
NCC1CNc2nscc21
| false
|
CCC1CCC2CCCC12
|
c1snc2c1CCN2
| 155.226
| 42.3991
| 0.6109
| 4
| 2
| 19
| 50.94
|
CC1=CC(O)=C(S1)C1CO1
|
Cc1cc(O)c(C2CO2)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1csc(C2CO2)c1
| 156.206
| 39.4138
| 1.83342
| 3
| 1
| 18
| 32.76
|
CC(C)C1=CC=CC(Cl)=C1
|
CC(C)c1cccc(Cl)c1
| false
|
CC1CCCC(C(C)C)C1
|
c1ccccc1
| 154.64
| 45.541
| 3.4634
| 0
| 0
| 21
| 0
|
CC1=CS(=O)(=O)C(O)C1=O
|
CC1=CS(=O)(=O)C(O)C1=O
| true
|
CC1CC(C)(C)C(C)C1C
|
O=C1C=CS(=O)(=O)C1
| 162.166
| 33.6906
| -0.7939
| 4
| 1
| 16
| 71.44
|
CN(C)C(=S)NN=CCO
|
CN(C)C(=S)NN=CCO
| true
|
CCCCCC(C)C(C)C
| 161.23
| 44.9985
| -0.5994
| 3
| 2
| 21
| 47.86
|
|
CC=COC1=CC(O)=CS1
|
CC=COc1cc(O)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 156.206
| 41.4258
| 2.3661
| 3
| 1
| 18
| 29.46
|
CC1CN1C1=NOC=C1Cl
|
CC1CN1c1nocc1Cl
| false
|
CC1CCCC1C1CC1C
|
c1cc(N2CC2)no1
| 158.588
| 38.321
| 1.5365
| 3
| 0
| 17
| 29.04
|
ONC1=CC=C(Cl)C(O)=C1
|
ONc1ccc(Cl)c(O)c1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccccc1
| 159.572
| 38.526
| 1.8467
| 3
| 3
| 16
| 52.49
|
CC(N)(C=C)S(=O)(=O)NO
|
C=CC(C)(N)S(=O)(=O)NO
| false
|
CCC(C)(C)C(C)(C)CC
| 166.202
| 36.6314
| -0.8441
| 4
| 3
| 20
| 92.42
|
|
NNC1=NSC=C1C1CO1
|
NNc1nscc1C1CO1
| false
|
CCC1CCCC1C1CC1
|
c1nscc1C1CO1
| 157.198
| 38.6171
| 0.5
| 5
| 2
| 17
| 63.47
|
CC(N)CC1=CSC(O)=C1
|
CC(N)Cc1csc(O)c1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 157.238
| 43.3372
| 1.3434
| 3
| 2
| 21
| 46.25
|
O=S1(=O)CCC1CC1CO1
|
O=S1(=O)CCC1CC1CO1
| true
|
CC1(C)CCC1CC1CC1
|
O=S1(=O)CCC1CC1CO1
| 162.21
| 36.5488
| -0.0376
| 3
| 0
| 20
| 46.67
|
CC(=N)N1C=C(Cl)C(Cl)=C1
|
CC(=N)n1cc(Cl)c(Cl)c1
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cc[nH]c1
| 177.034
| 43.2507
| 2.64017
| 2
| 1
| 16
| 28.78
|
ONC(=S)NC1=NC=CC1
|
ONC(=S)NC1=NC=CC1
| true
|
CCC(C)CC1CCCC1
|
C1=CN=CC1
| 157.198
| 41.8479
| 0.1556
| 3
| 3
| 17
| 56.65
|
CCN1CCC2=CSN=C12
|
CCN1CCc2csnc21
| false
|
CCC1CCC2CCCC12
|
c1snc2c1CCN2
| 154.238
| 43.705
| 1.5255
| 3
| 0
| 20
| 16.13
|
CCN1C=C(O)C(Cl)=C1C
|
CCn1cc(O)c(Cl)c1C
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 159.616
| 41.5178
| 2.17542
| 2
| 1
| 20
| 25.16
|
CC1=CC(C)=C(NC=N)S1
|
Cc1cc(C)c(NC=N)s1
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 154.238
| 46.1994
| 2.38391
| 2
| 2
| 20
| 35.88
|
CC12CC1C=CS(=O)(=O)O2
|
CC12CC1C=CS(=O)(=O)O2
| true
|
CC1(C)CCC2CC2(C)C1
|
O=S1(=O)C=CC2CC2O1
| 160.194
| 35.6568
| 0.6387
| 3
| 0
| 18
| 43.37
|
C1NN=CC1C1=NSC=C1
|
C1=NNCC1c1ccsn1
| false
|
C1CCC(C2CCCC2)C1
|
C1=NNCC1c1ccsn1
| 153.21
| 41.3497
| 0.8157
| 4
| 1
| 17
| 37.28
|
CC(N)C1=CC=C(S1)C=C
|
C=Cc1ccc(C(C)N)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 153.25
| 47.0124
| 2.4108
| 2
| 1
| 21
| 26.02
|
N=C1NC2=C(S1)C1CC1C2
|
N=c1[nH]c2c(s1)C1CC1C2
| false
|
CC1CC2CC3CC3C2C1
|
N=c1[nH]c2c(s1)C1CC1C2
| 152.222
| 39.0764
| 1.21527
| 2
| 2
| 18
| 39.64
|
CC12CCN1S(=O)(=O)NC2
|
CC12CCN1S(=O)(=O)NC2
| true
|
CC1(C)CCC2(C)CCC12
|
O=S1(=O)NCC2CCN21
| 162.214
| 36.6505
| -0.7012
| 2
| 1
| 20
| 49.41
|
CC(=NN)C1=C(N)C=CS1
|
CC(=NN)c1sccc1N
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 155.226
| 45.1298
| 1.013
| 4
| 2
| 19
| 64.4
|
CC1(O)COC2=C1SC=N2
|
CC1(O)COc2ncsc21
| false
|
CC1(C)CCC2CCCC21
|
c1nc2c(s1)CCO2
| 157.194
| 37.1798
| 0.743
| 4
| 1
| 17
| 42.35
|
NCS(=O)(=O)NC=NC=C
|
C=CN=CNS(=O)(=O)CN
| false
|
CCCCCC(C)(C)CC
| 163.202
| 39.7989
| -1.0062
| 4
| 2
| 19
| 84.55
|
|
CC1C=CC2NC1S2(=O)=O
|
CC1C=CC2NC1S2(=O)=O
| true
|
CC1CCC2CC1C2(C)C
|
O=S1(=O)C2C=CCC1N2
| 159.21
| 37.9355
| -0.1375
| 3
| 1
| 19
| 46.17
|
N#CC1=C2CNCC2=NS1
|
N#Cc1snc2c1CNC2
| false
|
CCC1CCC2CCCC12
|
c1snc2c1CNC2
| 151.194
| 37.3727
| 0.61798
| 4
| 1
| 15
| 48.71
|
CC1=CN=CC(=O)C(Cl)=C1
|
Cc1cncc(=O)c(Cl)c1
| false
|
CC1CCCC(C)C(C)C1
|
O=c1ccccnc1
| 155.584
| 40.254
| 1.40362
| 2
| 0
| 16
| 29.96
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.