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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(=S)NCC(C)=COC(C)C
|
CNC(=S)NCC(C)=COC(C)C
| true
|
CCC(C)CCC(C)CCC(C)C
| 202.323
| 59.6384
| 1.4091
| 2
| 2
| 31
| 33.29
|
|
COCC1=CCC=CS(=O)(=O)N1O
|
COCC1=CCC=CS(=O)(=O)N1O
| true
|
CCCC1CCCCC(C)(C)C1C
|
O=S1(=O)C=CCC=CN1
| 205.235
| 46.2613
| 0.4551
| 4
| 1
| 24
| 66.84
|
O=CN1CS(=O)(=O)C2NCCC2=N1
|
O=CN1CS(=O)(=O)C2NCCC2=N1
| true
|
CCC1CC2CCCC2C(C)(C)C1
|
O=S1(=O)CNN=C2CCNC21
| 203.223
| 45.5325
| -1.4939
| 5
| 1
| 22
| 78.84
|
CC1=C(C(O)CC1)S(=O)(=O)NC=O
|
CC1=C(S(=O)(=O)NC=O)C(O)CC1
| false
|
CCCC(C)(C)C1C(C)CCC1C
|
C1=CCCC1
| 205.235
| 46.0603
| -0.5091
| 4
| 2
| 24
| 83.47
|
CNC1=C2C(CC=NN)NC2=CS1
|
CNc1scc2c1C(CC=NN)N2
| false
|
CCCCC1CC2CCC(CC)C12
|
c1scc2c1CN2
| 196.279
| 57.5258
| 1.591
| 5
| 3
| 25
| 62.44
|
ON=CCCC1=CSC(=O)N1C=N
|
N=Cn1c(CCC=NO)csc1=O
| false
|
CCCCCC1CCC(C)C1CC
|
O=c1[nH]ccs1
| 199.235
| 51.3602
| 0.75757
| 6
| 2
| 22
| 78.44
|
CON=C(C)OC1CCS(=O)(=O)C1
|
CON=C(C)OC1CCS(=O)(=O)C1
| true
|
CCCC(C)CC1CCC(C)(C)C1
|
O=S1(=O)CCCC1
| 207.251
| 48.2618
| 0.1699
| 5
| 0
| 26
| 64.96
|
CC1=CNC(CC2=CC(Cl)=CN2)=C1
|
Cc1c[nH]c(Cc2cc(Cl)c[nH]2)c1
| false
|
CC1CCC(CC2CCC(C)C2)C1
|
c1c[nH]c(Cc2ccc[nH]2)c1
| 194.665
| 54.1384
| 2.89542
| 0
| 2
| 24
| 31.58
|
CC(C)CS(=O)(=O)C1=C(N)NCC1
|
CC(C)CS(=O)(=O)C1=C(N)NCC1
| true
|
CC(C)CC(C)(C)C1CCCC1C
|
C1=CNCC1
| 204.295
| 52.4579
| 0.1783
| 4
| 2
| 29
| 72.19
|
COC=CCS(=O)(=O)C1C(C)N1C
|
COC=CCS(=O)(=O)C1C(C)N1C
| true
|
CCCCCC(C)(C)C1C(C)C1C
|
C1CN1
| 205.279
| 50.9488
| 0.2213
| 4
| 0
| 28
| 46.38
|
COC=CC1=NC2=C(O1)C=C(O)S2
|
COC=Cc1nc2sc(O)cc2o1
| false
|
CCCCC1CC2CC(C)CC2C1
|
c1nc2sccc2o1
| 197.215
| 49.5938
| 2.212
| 5
| 1
| 20
| 55.49
|
CC1=C(C)C(C=O)C(O1)S(N)(=O)=O
|
CC1=C(C)C(C=O)C(S(N)(=O)=O)O1
| false
|
CCC1C(C)C(C)CC1C(C)(C)C
|
C1=COCC1
| 205.235
| 45.9082
| -0.2598
| 4
| 1
| 24
| 86.46
|
CC(=O)C1=C(C)N(O)C2=C1SC=C2
|
CC(=O)c1c(C)n(O)c2ccsc12
| false
|
CC(C)C1C(C)C(C)C2CCCC21
|
c1cc2sccc2[nH]1
| 195.243
| 51.741
| 2.45112
| 4
| 1
| 22
| 42.23
|
CC(=O)C1=NC=C(CCNN=C)S1
|
C=NNCCc1cnc(C(C)=O)s1
| false
|
CCCCCC1CCC(C(C)C)C1
|
c1cscn1
| 197.263
| 53.3742
| 1.0934
| 5
| 1
| 24
| 54.35
|
OC1C=NNC2CCCC2S1(=O)=O
|
O=S1(=O)C(O)C=NNC2CCCC21
| false
|
CC1CCCC2CCCC2C1(C)C
|
O=S1(=O)CC=NNC2CCCC21
| 204.251
| 47.9813
| -0.7703
| 5
| 2
| 25
| 78.76
|
CC(CC#CC=CCO)S(N)(=O)=O
|
CC(CC#CC=CCO)S(N)(=O)=O
| true
|
CCCCCCCC(C)C(C)(C)C
| 203.263
| 51.188
| -0.3946
| 3
| 2
| 26
| 80.39
|
|
C1CN2CC3C(CC4=C2SN=C4)N13
|
c1nsc2c1CC1C3CN2CCN13
| false
|
C1CC2CC3C4CCC(CC43)C2C1
|
c1nsc2c1CC1C3CN2CCN13
| 193.275
| 52.313
| 0.572
| 4
| 0
| 24
| 19.14
|
CC1=C2N=C(OC2=C(S1)C=C)C#C
|
C#Cc1nc2c(C)sc(C=C)c2o1
| false
|
CCC1CC2C(C)CC(CC)C2C1
|
c1nc2cscc2o1
| 189.239
| 54.649
| 2.82202
| 3
| 0
| 20
| 26.03
|
CC1=C2CCCC#CC(N)C(S1)=C2
|
Cc1sc2cc1CCCC#CC2N
| false
|
CC1CC2CC1CCCCCC2C
|
C1#CCc2cc(cs2)CCC1
| 191.299
| 56.6984
| 2.39602
| 2
| 1
| 26
| 26.02
|
NC12CC3(CC1C2O3)C1=CN=CS1
|
NC12CC3(c4cncs4)CC1C2O3
| false
|
CC12CC3(C4CCCC4)CC1C2C3
|
c1ncc(C23CC4C(C2)C4O3)s1
| 194.259
| 48.3074
| 0.8583
| 4
| 1
| 23
| 48.14
|
CC=CC1=NNS(=O)(=O)C1(O)C#C
|
C#CC1(O)C(C=CC)=NNS1(=O)=O
| false
|
CCCC1CCC(C)(C)C1(C)CC
|
O=S1(=O)CC=NN1
| 200.219
| 48.0873
| -0.8267
| 4
| 2
| 21
| 78.76
|
O=S1(=O)CCCN2CCC2C=CC1
|
O=S1(=O)CC=CC2CCN2CCC1
| false
|
CC1(C)CCCC2CCC2CCC1
|
O=S1(=O)CC=CC2CCN2CCC1
| 201.291
| 52.3888
| 0.4354
| 3
| 0
| 28
| 37.38
|
OC1=CC=CC2=C1OS(=O)(=O)OC2
|
O=S1(=O)OCc2cccc(O)c2O1
| false
|
CC1CCCC2CCC(C)(C)CC12
|
O=S1(=O)OCc2ccccc2O1
| 202.187
| 42.4436
| 0.546
| 5
| 1
| 19
| 72.83
|
C=CC(ON=CC#N)C1=CC=NS1
|
C=CC(ON=CC#N)c1ccns1
| false
|
CCCCCC(CC)C1CCCC1
|
c1cnsc1
| 193.231
| 50.242
| 1.89618
| 5
| 0
| 20
| 58.27
|
C=CC#CCN1OC2CC2NC1=S
|
C=CC#CCN1OC2CC2NC1=S
| true
|
CCCCCC1CC2CC2CC1C
|
S=C1NOC2CC2N1
| 194.259
| 53.6907
| 0.4384
| 2
| 1
| 23
| 24.5
|
CC1(N)CC(O)C(OS1(=O)=O)C=C
|
C=CC1OS(=O)(=O)C(C)(N)CC1O
| false
|
CCC1CC(C)(C)C(C)(C)CC1C
|
O=S1(=O)CCCCO1
| 207.251
| 47.206
| -0.6731
| 5
| 2
| 26
| 89.62
|
CC1C2C1(CC#C)OC(C)S2(=O)=O
|
C#CCC12OC(C)S(=O)(=O)C1C2C
| false
|
CCCC12CC(C)C(C)(C)C1C2C
|
O=S1(=O)COC2CC21
| 200.259
| 48.5998
| 0.5578
| 3
| 0
| 25
| 43.37
|
CC1CCOC(=O)C(C)(O)S1(=O)=O
|
CC1CCOC(=O)C(C)(O)S1(=O)=O
| true
|
CC1CCCC(C)C(C)(C)C1(C)C
|
O=C1CS(=O)(=O)CCCO1
| 208.235
| 44.5816
| -0.5549
| 5
| 1
| 25
| 80.67
|
COC1C(C(C)N)C1(C)S(N)(=O)=O
|
COC1C(C(C)N)C1(C)S(N)(=O)=O
| true
|
CCC1C(C(C)C)C1(C)C(C)(C)C
|
C1CC1
| 208.283
| 49.4486
| -0.9744
| 4
| 2
| 29
| 95.41
|
CC1NC1CCON=C1NN=CS1
|
CC1NC1CCON=c1[nH]ncs1
| false
|
CC1CC1CCCCC1CCCC1
|
c1n[nH]c(=NOCCC2CN2)s1
| 200.267
| 48.9824
| 0.0539
| 5
| 2
| 25
| 72.21
|
NC1=NC2=C(CC3C(CN23)C#N)S1
|
N#CC1CN2c3nc(N)sc3CC12
| false
|
CCC1CC2C3CC(C)CC3CC12
|
c1nc2c(s1)CC1CCN21
| 192.247
| 50.4674
| 0.60978
| 5
| 1
| 21
| 65.94
|
C=NNC(=S)N1OC2OC3CC2C13
|
C=NNC(=S)N1OC2OC3CC2C31
| false
|
CCCC(C)C1CC2CC3CC2C31
|
C1C2OC3ONC2C13
| 199.235
| 48.7627
| -0.1629
| 4
| 1
| 22
| 46.09
|
OCC1NCC=COC2=C1SC=C2
|
OCC1NCC=COc2ccsc21
| false
|
CCC1CCCCCC2CCCC12
|
C1=COc2ccsc2CNC1
| 197.259
| 51.9165
| 1.2772
| 4
| 2
| 24
| 41.49
|
CCC1C(CS1(=O)=O)C1CCC1=O
|
CCC1C(C2CCC2=O)CS1(=O)=O
| false
|
CCC1C(C2CCC2C)CC1(C)C
|
O=C1CCC1C1CS(=O)(=O)C1
| 202.275
| 49.0868
| 0.7887
| 3
| 0
| 27
| 51.21
|
NC(=S)NN1CC=C(C#N)C(=O)C1
|
N#CC1=CCN(NC(N)=S)CC1=O
| false
|
CCC1CCC(CC(C)C)CC1C
|
O=C1C=CCNC1
| 196.235
| 50.1971
| -0.93072
| 4
| 2
| 21
| 82.15
|
CC1CC1C1=C(C#C)C(Cl)=C(O)N1
|
C#Cc1c(C2CC2C)[nH]c(O)c1Cl
| false
|
CCC1C(C)C(C)CC1C1CC1C
|
c1c[nH]c(C2CC2)c1
| 195.649
| 51.9245
| 2.4784
| 1
| 2
| 23
| 36.02
|
CC1(C)CCC(C(=C)CO)S1(=O)=O
|
C=C(CO)C1CCC(C)(C)S1(=O)=O
| false
|
CCC(C)C1CCC(C)(C)C1(C)C
|
O=S1(=O)CCCC1
| 204.291
| 52.2466
| 0.8907
| 3
| 1
| 29
| 54.37
|
NC(=S)N(C1COC1)C1=CCC=C1
|
NC(=S)N(C1=CCC=C1)C1COC1
| false
|
CC(C)C(C1CCCC1)C1CCC1
|
C1=CC(NC2COC2)=CC1
| 196.275
| 55.0714
| 0.7746
| 2
| 1
| 25
| 38.49
|
CC(O)C(=C)C1=C(Cl)C(=N)N(N)O1
|
C=C(c1on(N)c(=N)c1Cl)C(C)O
| false
|
CC(C)C(C)C1CC(C)C(C)C1C
|
N=c1cco[nH]1
| 203.629
| 48.4279
| 0.32177
| 5
| 3
| 23
| 88.17
|
OC12CC=CC1C=NOS(=O)(=O)C2
|
O=S1(=O)CC2(O)CC=CC2C=NO1
| false
|
CC1(C)CCCC2CCCC2(C)C1
|
O=S1(=O)CC2CC=CC2C=NO1
| 203.219
| 45.5606
| -0.3606
| 5
| 1
| 22
| 75.96
|
CC(C(C)=C)S(=O)(=O)C1(CO)CO1
|
C=C(C)C(C)S(=O)(=O)C1(CO)CO1
| false
|
CCC1(C(C)(C)C(C)C(C)C)CC1
|
C1CO1
| 206.263
| 48.9646
| 0.0846
| 4
| 1
| 27
| 66.9
|
CCC1=NSC(C(C)OC)=C1C#N
|
CCc1nsc(C(C)OC)c1C#N
| false
|
CCC(C)C1CCC(CC)C1CC
|
c1cnsc1
| 196.275
| 51.631
| 2.28458
| 4
| 0
| 25
| 45.91
|
OCC1=C(SN=C1)C1NC1C1CN1
|
OCc1cnsc1C1NC1C1CN1
| false
|
CCC1CCCC1C1CC1C1CC1
|
c1cc(C2NC2C2CN2)sn1
| 197.263
| 49.4922
| -0.3799
| 5
| 3
| 24
| 77
|
CC(C)C1(N)CCC1OS(N)(=O)=O
|
CC(C)C1(N)CCC1OS(N)(=O)=O
| true
|
CC(C)C1(C)CCC1CC(C)(C)C
|
C1CCC1
| 208.283
| 48.9706
| -0.2776
| 4
| 2
| 29
| 95.41
|
CC1=NSC2=C1OCC1(C)CC2O1
|
Cc1nsc2c1OCC1(C)CC2O1
| false
|
CC1CCC2C3CC(C)(CCC12)C3
|
c1nsc2c1OCC1CC2O1
| 197.259
| 49.194
| 2.06402
| 4
| 0
| 24
| 31.35
|
CC1NC2C1CC(=C)C1=C2C=CS1
|
C=C1CC2C(C)NC2c2ccsc21
| false
|
CC1CC2C(C)CC2C2CCCC12
|
C=C1CC2CNC2c2ccsc21
| 191.299
| 56.7987
| 2.814
| 2
| 1
| 26
| 12.03
|
CCCCC(=O)N=C1NC(=O)NS1
|
CCCCC(=O)N=c1[nH]c(=O)[nH]s1
| false
|
CCCCC(C)CC1CCC(C)C1
|
N=c1[nH]c(=O)[nH]s1
| 201.251
| 49.3854
| 0.382
| 3
| 2
| 24
| 78.08
|
CN(CCO)C(=S)NNC1CC1O
|
CN(CCO)C(=S)NNC1CC1O
| true
|
CCCC(C)C(C)CCC1CC1C
|
C1CC1
| 205.283
| 52.997
| -1.5772
| 4
| 4
| 28
| 67.76
|
C=C1COC2=CS(=O)(=O)C(=N)N2C1
|
C=C1COC2=CS(=O)(=O)C(=N)N2C1
| true
|
CC1CCC2CC(C)(C)C(C)C2C1
|
C=C1COC2=CS(=O)(=O)C(=N)N2C1
| 200.219
| 46.5275
| 0.03687
| 4
| 1
| 21
| 70.46
|
CNS(=O)(=O)C=C1CC2(C)CC1N2
|
CNS(=O)(=O)C=C1CC2(C)CC1N2
| true
|
CCC(C)(C)CC1CC2(C)CC1C2
|
C=C1CC2CC1N2
| 202.279
| 50.6252
| -0.0562
| 3
| 2
| 27
| 58.2
|
OC(CCC1=CC(C=C)=CS1)C=O
|
C=Cc1csc(CCC(O)C=O)c1
| false
|
CCC(C)CCC1CCC(CC)C1
|
c1ccsc1
| 196.271
| 54.8018
| 1.8835
| 3
| 1
| 25
| 37.3
|
CCC1=C(Cl)C=C(CCN)N1C=O
|
CCc1c(Cl)cc(CCN)n1C=O
| false
|
CCCC1CC(C)C(CC)C1CC
|
c1cc[nH]c1
| 200.669
| 53.7269
| 1.2434
| 3
| 1
| 26
| 48.02
|
CCC(=O)CC1=NN2C=CSC2=N1
|
CCC(=O)Cc1nc2sccn2n1
| false
|
CCC(C)CC1CC2CCCC2C1
|
c1nc2sccn2n1
| 195.247
| 49.866
| 1.3124
| 5
| 0
| 22
| 47.26
|
C1OC11CCC2CC3=C(N=NS3)C12
|
C1CC2(CO2)C2c3nnsc3CC12
| false
|
C1CC2CC3CCC4(CC4)C3C2C1
|
C1CC2(CO2)C2c3nnsc3CC12
| 194.259
| 47.761
| 1.3568
| 4
| 0
| 23
| 38.31
|
NC1C2CC3CC2N(O)S(=O)(=O)C13
|
NC1C2CC3CC2N(O)S(=O)(=O)C31
| false
|
CC1C2CC3CC2C(C)C(C)(C)C31
|
O=S1(=O)NC2CC3CC2CC31
| 204.251
| 44.3107
| -0.8747
| 4
| 2
| 25
| 83.63
|
CCN1CCC(=CNC=O)S1(=O)=O
|
CCN1CCC(=CNC=O)S1(=O)=O
| true
|
CCCCC1CCC(CC)C1(C)C
|
C=C1CCNS1(=O)=O
| 204.251
| 48.0665
| -0.3708
| 3
| 1
| 25
| 66.48
|
N=C1NC=CC1OC1=COC(=O)S1
|
N=C1NC=CC1Oc1coc(=O)s1
| false
|
CC1CCC(CC2CCCC2C)C1
|
N=C1NC=CC1Oc1coc(=O)s1
| 198.203
| 47.2734
| 0.54287
| 5
| 2
| 19
| 75.32
|
COC=CC1N(C=O)C2=NSC=C12
|
COC=CC1c2csnc2N1C=O
| false
|
CCCCC1C(CC)C2CCCC12
|
c1snc2c1CN2
| 196.231
| 49.547
| 1.3207
| 4
| 0
| 21
| 42.43
|
CN=C1N(C=C(Cl)C(C)=C1O)N=C
|
C=Nn1cc(Cl)c(C)c(O)c1=NC
| false
|
CCC1CC(C)C(C)C(C)C1CC
|
N=c1cccc[nH]1
| 199.641
| 52.2778
| 1.14972
| 4
| 1
| 23
| 49.88
|
CCC1(COC1C1=NSC=C1)C#N
|
CCC1(C#N)COC1c1ccsn1
| false
|
CCC1(CC)CCC1C1CCCC1
|
c1cc(C2CCO2)ns1
| 194.259
| 49.144
| 2.13438
| 4
| 0
| 23
| 45.91
|
CC1ON=CCC2CC2OS1(=O)=O
|
CC1ON=CCC2CC2OS1(=O)=O
| true
|
CC1CCCCC2CC2CC1(C)C
|
O=S1(=O)CON=CCC2CC2O1
| 205.235
| 45.5558
| 0.4734
| 5
| 0
| 24
| 64.96
|
CC1=NS(=O)(=O)C(N1O)C(=O)C=C
|
C=CC(=O)C1N(O)C(C)=NS1(=O)=O
| false
|
CCC(C)C1C(C)C(C)CC1(C)C
|
O=S1(=O)CNC=N1
| 204.207
| 44.6463
| -0.4794
| 5
| 1
| 21
| 87.04
|
NC(=CC#N)C1=C(O)SC=C1C#N
|
N#CC=C(N)c1c(C#N)csc1O
| false
|
CCCC(C)C1C(C)CCC1CC
|
c1ccsc1
| 191.215
| 48.4762
| 1.14856
| 5
| 2
| 18
| 93.83
|
CC1(C=C)C(N)C2=C(SN=N2)C1O
|
C=CC1(C)C(N)c2nnsc2C1O
| false
|
CCC1(C)C(C)C2CCCC2C1C
|
C1Cc2nnsc2C1
| 197.263
| 50.1012
| 0.7772
| 5
| 2
| 24
| 72.03
|
C=C1OC=CC11CS(=O)(=O)CCO1
|
C=C1OC=CC12CS(=O)(=O)CCO2
| false
|
CC1CCCC12CCCC(C)(C)C2
|
C=C1OC=CC12CS(=O)(=O)CCO2
| 202.231
| 46.7018
| 0.2278
| 4
| 0
| 23
| 52.6
|
CN1NS(=O)(=O)CC(C)=CC1CN
|
CC1=CC(CN)N(C)NS(=O)(=O)C1
| false
|
CCC1CC(C)CC(C)(C)CC1C
|
O=S1(=O)CC=CCNN1
| 205.283
| 51.2849
| -0.9602
| 4
| 2
| 28
| 75.43
|
CC(CC=C)N=CNC1=NSC=C1
|
C=CCC(C)N=CNc1ccsn1
| false
|
CCCC(C)CCCC1CCCC1
|
c1cnsc1
| 195.291
| 58.5047
| 2.5479
| 3
| 1
| 26
| 37.28
|
CCC1(CC#C)CONC(=S)NN1
|
C#CCC1(CC)CONC(=S)NN1
| false
|
CCCC1(CC)CCCC(C)CC1
|
S=C1NNCCON1
| 199.279
| 54.4291
| 0.0724
| 3
| 3
| 26
| 45.32
|
NC1C(CCNC(=S)NO)C1C#C
|
C#CC1C(N)C1CCNC(=S)NO
| false
|
CCC(C)CCCC1C(C)C1CC
|
C1CC1
| 199.279
| 53.9283
| -0.5637
| 3
| 4
| 26
| 70.31
|
CC1OC(=O)C2=C(SN=C12)C1CN1
|
CC1OC(=O)c2c1nsc2C1CN1
| false
|
CC1CC(C)C2C1CCC2C1CC1
|
O=C1OCc2nsc(C3CN3)c21
| 196.231
| 46.6882
| 1.0188
| 5
| 1
| 21
| 61.13
|
CC1C(C)S(=O)(=O)N=C(C=C)N1C
|
C=CC1=NS(=O)(=O)C(C)C(C)N1C
| false
|
CCC1CC(C)(C)C(C)C(C)C1C
|
O=S1(=O)CCNC=N1
| 202.279
| 53.2388
| 0.6231
| 3
| 0
| 27
| 49.74
|
CC(O)C12C=CCC1C(O)S2(=O)=O
|
CC(O)C12C=CCC1C(O)S2(=O)=O
| true
|
CC1C2CCCC2(C(C)C)C1(C)C
|
O=S1(=O)CC2CC=CC21
| 204.247
| 46.5854
| -0.5711
| 4
| 2
| 25
| 74.6
|
CC12CC1OCC2(N)C1=NSC=N1
|
CC12CC1OCC2(N)c1ncsn1
| false
|
CC1(C2CCCC2)CCC2CC21C
|
c1nc(C2COC3CC32)ns1
| 197.263
| 48.2384
| 0.5009
| 5
| 1
| 24
| 61.03
|
CC#CC(C)(C)C1=CSC(O1)=NO
|
CC#CC(C)(C)c1csc(=NO)o1
| false
|
CCCC(C)(C)C1CCC(CC)C1
|
N=c1occs1
| 197.259
| 50.4105
| 1.9319
| 4
| 1
| 24
| 45.73
|
C=CC=COC1=C(SC=N1)N1CC1
|
C=CC=COc1ncsc1N1CC1
| false
|
CCCCCC1CCCC1C1CC1
|
c1ncc(N2CC2)s1
| 194.259
| 54.292
| 2.0416
| 4
| 0
| 23
| 25.13
|
NC1=C(Cl)C(C=O)=C2N=CC(=C)N12
|
C=c1cnc2c(C=O)c(Cl)c(N)n12
| false
|
CCC1C(C)C(C)C2C(C)CCC12
|
C=c1cnc2cccn12
| 195.609
| 50.7419
| 0.5116
| 4
| 1
| 19
| 60.39
|
CC1=C(SN=N1)C1C=COCC1O
|
Cc1nnsc1C1C=COCC1O
| false
|
CC1CCCCC1C1CCCC1C
|
C1=CC(c2cnns2)CCO1
| 198.247
| 48.4858
| 0.83492
| 5
| 1
| 23
| 55.24
|
CNC1=CSC2=C1N=C(C)C2=CO
|
CNc1csc2c1N=C(C)C2=CO
| false
|
CCC1CCC2C(CC)C(C)CC12
|
C=C1C=Nc2ccsc21
| 194.259
| 57.2405
| 2.7947
| 4
| 2
| 23
| 44.62
|
C=CCN1OCC2CCON2C1=S
|
C=CCN1OCC2CCON2C1=S
| true
|
CCCC1CCC2CCCC2C1C
|
S=C1NOCC2CCON12
| 200.263
| 51.649
| 0.7104
| 3
| 0
| 25
| 24.94
|
CN=C1C=C(Cl)C(=O)C=C(N)N1N
|
CN=c1cc(Cl)c(=O)cc(N)n1N
| false
|
CCC1CC(C)C(C)CC(C)C1C
|
N=c1ccc(=O)cc[nH]1
| 200.629
| 51.7618
| -0.6718
| 5
| 2
| 22
| 86.4
|
CC(O)C1CS(=O)(=O)CC(C)C=C1
|
CC1C=CC(C(C)O)CS(=O)(=O)C1
| false
|
CC1CCC(C(C)C)CC(C)(C)C1
|
O=S1(=O)CCC=CCC1
| 204.291
| 52.1286
| 0.6041
| 3
| 1
| 29
| 54.37
|
NC(=S)N(O)C1=C(OCC1O)C#C
|
C#CC1=C(N(O)C(N)=S)C(O)CO1
| false
|
CCC1CCC(C)C1C(C)C(C)C
|
C1=COCC1
| 200.219
| 48.2287
| -0.8429
| 4
| 3
| 21
| 78.95
|
CNC(=S)NC1=NCCCC11CN1
|
CNC(=S)NC1=NCCCC12CN2
| false
|
CCC(C)CC1CCCCC12CC2
|
C1=NCCCC12CN2
| 198.295
| 57.0631
| -0.3854
| 3
| 3
| 27
| 58.36
|
CC1(N)CNS(=O)(=O)C=C1OC=C
|
C=COC1=CS(=O)(=O)NCC1(C)N
| false
|
CCCC1CC(C)(C)CCC1(C)C
|
O=S1(=O)C=CCCN1
| 204.251
| 48.8799
| -0.3617
| 4
| 2
| 25
| 81.42
|
CNN(C)S(=O)(=O)CC1C(N)C1O
|
CNN(C)S(=O)(=O)CC1C(N)C1O
| true
|
CCC(C)C(C)(C)CC1C(C)C1C
|
C1CC1
| 209.271
| 48.0817
| -2.2996
| 5
| 3
| 28
| 95.66
|
CC(CC(=O)C1=COC=C1Cl)C=O
|
CC(C=O)CC(=O)c1cocc1Cl
| false
|
CCC(C)CC(C)C1CCCC1C
|
c1ccoc1
| 200.621
| 47.8935
| 2.3408
| 3
| 0
| 22
| 47.28
|
OS(=O)(=O)CC1CN1C1=CSC=C1
|
O=S(=O)(O)CC1CN1c1ccsc1
| false
|
CC(C)(C)CC1CC1C1CCCC1
|
c1cc(N2CC2)cs1
| 219.287
| 51.8686
| 0.8245
| 4
| 1
| 22
| 57.38
|
CC1=CC(=C)CN(NC=O)S1(=O)=O
|
C=C1C=C(C)S(=O)(=O)N(NC=O)C1
| false
|
CCCC1CC(C)CC(C)C1(C)C
|
C=C1C=CS(=O)(=O)NC1
| 202.235
| 47.7225
| -0.2472
| 3
| 1
| 23
| 66.48
|
CN=C1CC(C)NCCN1C(N)=S
|
CN=C1CC(C)NCCN1C(N)=S
| true
|
CCC1CC(C)CCCC1C(C)C
|
N=C1CCNCCN1
| 200.311
| 58.9321
| -0.0579
| 3
| 2
| 29
| 53.65
|
CCC(=O)N(O)C(=S)N(C=C)N=C
|
C=CN(N=C)C(=S)N(O)C(=O)CC
| false
|
CCC(C)C(C)C(C)C(CC)CC
| 201.251
| 53.1065
| 0.9602
| 4
| 1
| 24
| 56.14
|
|
CC1CN2CCC3=C(SC=C3)C12C
|
CC1CN2CCc3ccsc3C12C
| false
|
CC1CC2CCC3CCCC3C12C
|
c1cc2c(s1)C1CCN1CC2
| 193.315
| 56.112
| 2.4711
| 2
| 0
| 28
| 3.24
|
CN(C(=O)C1CC1)C(=S)NNC=O
|
CN(C(=O)C1CC1)C(=S)NNC=O
| true
|
CCCCC(C)C(C)C(C)C1CC1
|
C1CC1
| 201.251
| 50.4274
| -0.6097
| 3
| 2
| 24
| 61.44
|
CNN=CCON=C1OC=C(C)S1
|
CNN=CCON=c1occ(C)s1
| false
|
CCCCCCCC1CCC(C)C1
|
N=c1occs1
| 201.251
| 50.3887
| 0.68702
| 6
| 1
| 24
| 59.12
|
NC1C=CC(=C)C1OS(=O)(=O)C#C
|
C#CS(=O)(=O)OC1C(=C)C=CC1N
| false
|
CCC(C)(C)CC1C(C)CCC1C
|
C=C1C=CCC1
| 199.231
| 48.8812
| -0.2546
| 4
| 1
| 22
| 69.39
|
COC1=C2C(NC(C)C2=NS1)C#C
|
C#CC1NC(C)c2nsc(OC)c21
| false
|
CCC1CCC2C(C)CC(CC)C12
|
c1snc2c1CNC2
| 194.259
| 51.7907
| 1.4902
| 4
| 1
| 23
| 34.15
|
CCCC=CN1C=NC2=NSC=C12
|
CCCC=Cn1cnc2nscc21
| false
|
CCCCCC1CCC2CCCC12
|
c1nc2nscc2[nH]1
| 193.275
| 55.643
| 2.7636
| 4
| 0
| 24
| 30.71
|
CCC(C)N(C=CC#N)S(N)(=O)=O
|
CCC(C)N(C=CC#N)S(N)(=O)=O
| true
|
CCCCC(C(C)CC)C(C)(C)C
| 203.267
| 49.4522
| 0.32768
| 3
| 1
| 26
| 87.19
|
|
C(NC1=CSN=N1)C1OCCC=C1
|
C1=CC(CNc2csnn2)OCC1
| false
|
C1CCC(CCC2CCCC2)CC1
|
C1=CC(CNc2csnn2)OCC1
| 197.263
| 51.8957
| 1.2951
| 5
| 1
| 24
| 47.04
|
CNC=C(C(N)=N)C1=C(N)SC=C1
|
CNC=C(C(=N)N)c1ccsc1N
| false
|
CCCC(C(C)C)C1CCCC1C
|
c1ccsc1
| 196.279
| 57.6822
| 0.82657
| 4
| 4
| 25
| 87.92
|
NC(=O)C(C=C)(C=O)C1=CSN=C1
|
C=CC(C=O)(C(N)=O)c1cnsc1
| false
|
CCC(CC)(C(C)C)C1CCCC1
|
c1cnsc1
| 196.231
| 49.2474
| 0.2511
| 4
| 1
| 21
| 73.05
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.