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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=NC2=C(OC(=NC2=O)C#C)S1
|
C#Cc1nc(=O)c2nc(N)sc2o1
| false
|
CCC1CC(C)C2CC(C)CC2C1
|
O=c1ncoc2scnc12
| 193.187
| 48.2984
| 0.208
| 6
| 1
| 16
| 82.01
|
CN1CCC2(CN2N=C1)S(O)(=O)=O
|
CN1C=NN2CC2(S(=O)(=O)O)CC1
| false
|
CC1CCC2CC2(C(C)(C)C)CC1
|
C1=NN2CC2CCN1
| 205.239
| 46.7246
| -0.8351
| 5
| 1
| 24
| 72.98
|
CC1=CC2C(=NNS2(=O)=O)C1(C)O
|
CC1=CC2C(=NNS2(=O)=O)C1(C)O
| true
|
CC1CC2C(CCC2(C)C)C1(C)C
|
O=S1(=O)NN=C2CC=CC21
| 202.235
| 47.6593
| -0.6451
| 4
| 2
| 23
| 78.76
|
CS(=O)(=O)C1N=CNC2CC2C1=C
|
C=C1C2CC2NC=NC1S(C)(=O)=O
| false
|
CC1C2CC2CCCC1C(C)(C)C
|
C=C1CN=CNC2CC12
| 200.263
| 51.2945
| -0.0667
| 4
| 1
| 25
| 58.53
|
NC1C2C=CCNC(C12)S(O)(=O)=O
|
NC1C2C=CCNC(S(=O)(=O)O)C12
| false
|
CC1C2CCCCC(C(C)(C)C)C12
|
C1=CC2CC2CNC1
| 204.251
| 47.4347
| -1.067
| 4
| 3
| 25
| 92.42
|
CNC12C=NNCC1CCS2(=O)=O
|
CNC12C=NNCC1CCS2(=O)=O
| true
|
CCC12CCCCC1CCC2(C)C
|
O=S1(=O)CCC2CNN=CC21
| 203.267
| 50.1792
| -1.0742
| 5
| 2
| 26
| 70.56
|
CC=C1C(C)CN2C1CCNC2=S
|
CC=C1C(C)CN2C(=S)NCCC12
| false
|
CCC1C(C)CC2C(C)CCCC12
|
C=C1CCN2C(=S)NCCC12
| 196.319
| 58.6327
| 1.5312
| 1
| 1
| 29
| 15.27
|
OC1C2C=COC3=C(Cl)C=NN3C12
|
OC1C2C=COc3c(Cl)cnn3C12
| false
|
CC1CCC2C1CCCC1C(C)C12
|
C1=CC2CC2n2nccc2O1
| 198.609
| 45.5388
| 0.9744
| 4
| 1
| 20
| 47.28
|
COC1=C2NCC(C)NN2C(=O)S1
|
COc1sc(=O)n2c1NCC(C)N2
| false
|
CCC1CC(C)C2CC(C)CCC12
|
O=c1scc2n1NCCN2
| 201.251
| 52.4434
| 0.2759
| 6
| 2
| 24
| 55.29
|
CC1OC=C(C)C2C(CS2(=O)=O)O1
|
CC1=COC(C)OC2CS(=O)(=O)C12
| false
|
CC1CCC(C)C2C(C1)CC2(C)C
|
O=S1(=O)CC2OCOC=CC21
| 204.247
| 46.7518
| 0.4486
| 4
| 0
| 25
| 52.6
|
NC(=N)CON=CC1=CC(Cl)=CO1
|
N=C(N)CON=Cc1cc(Cl)co1
| false
|
CC(C)CCCCC1CCC(C)C1
|
c1ccoc1
| 201.613
| 49.1781
| 1.21947
| 4
| 2
| 21
| 84.6
|
N=CNC12CC1CCS(=O)(=O)C2=O
|
N=CNC12CC1CCS(=O)(=O)C2=O
| true
|
CCCC12CC1CCC(C)(C)C2C
|
O=C1C2CC2CCS1(=O)=O
| 202.235
| 46.1682
| -0.71313
| 4
| 2
| 23
| 87.09
|
CCC1=CC2=C(ON=C2[N+]([O-])=O)S1
|
CCc1cc2c([N+](=O)[O-])noc2s1
| false
|
CCC1CC2CCC(C(C)C)C2C1
|
c1cc2cnoc2s1
| 198.203
| 47.9184
| 2.3599
| 5
| 0
| 19
| 69.17
|
C#CC1=CC(NCC1)C1=NN=NS1
|
C#CC1=CC(c2nnns2)NCC1
| false
|
CCC1CCCC(C2CCCC2)C1
|
C1=CC(c2nnns2)NCC1
| 192.247
| 49.9807
| 0.5271
| 5
| 1
| 21
| 50.7
|
COC1=C2C(CO)C3OC3C2=CS1
|
COc1scc2c1C(CO)C1OC21
| false
|
CCC1CCC2C3CC3C(CC)C12
|
c1scc2c1CC1OC21
| 198.243
| 48.3118
| 1.2861
| 4
| 1
| 23
| 41.99
|
C=C1C(=O)NC2CS(=O)(=O)NC=C12
|
C=C1C(=O)NC2CS(=O)(=O)NC=C12
| true
|
CC1CC2CC(C)(C)CCC2C1C
|
C=C1C(=O)NC2CS(=O)(=O)NC=C12
| 200.219
| 46.0762
| -1.1421
| 3
| 2
| 21
| 75.27
|
OC1C2CC(=O)C=C2C2=C1C=CS2
|
O=C1C=C2c3sccc3C(O)C2C1
| false
|
CC1CC2C(C)C3CCCC3C2C1
|
O=C1C=C2c3sccc3CC2C1
| 192.239
| 50.3698
| 1.7675
| 3
| 1
| 21
| 37.3
|
CCCC(CC1=C(C)C=CS1)C#C
|
C#CC(CCC)Cc1sccc1C
| false
|
CCCC(CC)CC1CCCC1C
|
c1ccsc1
| 192.327
| 59.991
| 3.64852
| 1
| 0
| 29
| 0
|
N=CNN=COC1=C(C=CS1)C#C
|
C#Cc1ccsc1OC=NNC=N
| false
|
CCCCCCC1CCCC1CC
|
c1ccsc1
| 193.231
| 53.2934
| 1.24817
| 4
| 2
| 20
| 57.47
|
CC(=C)CC=CC=CC1=NSC=N1
|
C=C(C)CC=CC=Cc1ncsn1
| false
|
CC(C)CCCCCC1CCCC1
|
c1ncsn1
| 192.287
| 57.514
| 3.0737
| 3
| 0
| 25
| 25.78
|
CCC(N)C(CC)=NNS(N)(=O)=O
|
CCC(=NNS(N)(=O)=O)C(N)CC
| false
|
CCC(C)C(CC)CCC(C)(C)C
| 208.287
| 52.2353
| -0.7172
| 4
| 3
| 29
| 110.57
|
|
CCCN1CCC2=C1OC(S2)=NN
|
CCCN1CCc2sc(=NN)oc21
| false
|
CCCC1CCC2CC(CC)CC12
|
N=c1oc2c(s1)CCN2
| 199.279
| 52.5434
| 0.888
| 5
| 1
| 26
| 54.76
|
CN1NC(=S)N2CC2C2=C1SC=C2
|
CN1NC(=S)N2CC2c2ccsc21
| false
|
CC1CC(C)C2CC2C2CCCC12
|
S=C1NNc2sccc2C2CN12
| 211.315
| 57.9027
| 1.3441
| 3
| 1
| 22
| 18.28
|
CC=C1CC(C)(C)C2=C1C=C(N)S2
|
CC=C1CC(C)(C)c2sc(N)cc21
| false
|
CCC1CC(C)(C)C2CC(C)CC12
|
C=C1CCc2sccc21
| 193.315
| 60.0254
| 3.4149
| 2
| 1
| 28
| 26.02
|
CC1=CCC2CN2S(=O)(=O)C11CC1
|
CC1=CCC2CN2S(=O)(=O)C12CC2
| false
|
CC1CCC2CC2C(C)(C)C12CC2
|
O=S1(=O)N2CC2CC=CC12CC2
| 199.275
| 49.7528
| 0.883
| 2
| 0
| 26
| 37.15
|
CN1OC(=O)CCOC=CNC1=S
|
CN1OC(=O)CCOC=CNC1=S
| true
|
CC1CCCCCCC(C)C(C)C1
|
O=C1CCOC=CNC(=S)NO1
| 202.235
| 49.2977
| 0.1424
| 4
| 1
| 23
| 50.8
|
CC(C)(C)C1CC(C1=O)S(N)(=O)=O
|
CC(C)(C)C1CC(S(N)(=O)=O)C1=O
| false
|
CC1C(C(C)(C)C)CC1C(C)(C)C
|
O=C1CCC1
| 205.279
| 49.4642
| 0.2786
| 3
| 1
| 28
| 77.23
|
CCC(=NO)C(C)(C#C)S(C)(=O)=O
|
C#CC(C)(C(CC)=NO)S(C)(=O)=O
| false
|
CCC(CC)C(C)(CC)C(C)(C)C
| 203.263
| 51.5943
| 0.6631
| 4
| 1
| 26
| 66.73
|
|
O=S1(=O)NN=CC2(CN2)CC2NC12
|
O=S1(=O)NN=CC2(CN2)CC2NC21
| false
|
CC1(C)CCCC2(CC2)CC2CC21
|
O=S1(=O)NN=CC2(CN2)CC2NC21
| 202.239
| 46.6099
| -2.0648
| 5
| 3
| 23
| 102.41
|
CC(N)CC1=C(O)C=C(S1)C(C)=C
|
C=C(C)c1cc(O)c(CC(C)N)s1
| false
|
CC(C)CC1CC(C(C)C)CC1C
|
c1ccsc1
| 197.303
| 58.0452
| 2.3765
| 3
| 2
| 28
| 46.25
|
CNC1=NSC2=C1NCC=C(C)O2
|
CNc1nsc2c1NCC=C(C)O2
| false
|
CCC1CCC2CC(C)CCCC12
|
C1=COc2sncc2NC1
| 197.263
| 54.5354
| 1.8929
| 5
| 2
| 24
| 46.18
|
CC(C)S(=O)(=O)C(=O)OC(C)C#C
|
C#CC(C)OC(=O)S(=O)(=O)C(C)C
| false
|
CCC(C)CC(C)C(C)(C)C(C)C
| 204.247
| 48.8318
| 0.9679
| 4
| 0
| 25
| 60.44
|
|
O=CC1COC=C2CS(=O)(=O)OC12
|
O=CC1COC=C2CS(=O)(=O)OC21
| false
|
CCC1CCCC2CC(C)(C)CC12
|
O=S1(=O)CC2=COCCC2O1
| 204.203
| 42.2488
| -0.5558
| 5
| 0
| 21
| 69.67
|
CN(C)C1=C(CO)C2=C(O1)C=NS2
|
CN(C)c1oc2cnsc2c1CO
| false
|
CCC1C(C(C)C)CC2CCCC21
|
c1cc2sncc2o1
| 198.247
| 52.1358
| 1.4476
| 5
| 1
| 23
| 49.5
|
CCCC1=CSN(O)C1=NC(N)=N
|
CCCc1csn(O)c1=NC(=N)N
| false
|
CCCC1CCC(C)C1CC(C)C
|
N=c1ccs[nH]1
| 200.267
| 50.9656
| 0.53357
| 4
| 3
| 25
| 87.39
|
CN1CC2OC(C)=CC1CS2(=O)=O
|
CC1=CC2CS(=O)(=O)C(CN2C)O1
| false
|
CC1CC2CC(C)(C)C(C1)CC2C
|
O=S1(=O)CC2C=COC1CN2
| 203.263
| 48.8348
| -0.0247
| 4
| 0
| 26
| 46.61
|
OCCN1C(=N)SN=C1C=CCO
|
N=c1snc(C=CCO)n1CCO
| false
|
CCCCC1CCC(C)C1CCC
|
N=c1[nH]cns1
| 201.251
| 49.1643
| -0.57813
| 6
| 3
| 24
| 82.13
|
CC1CC=COCCC2=CSC=C12
|
CC1CC=COCCc2cscc21
| false
|
CC1CCCCCCC2CCCC12
|
C1=COCCc2cscc2CC1
| 194.299
| 56.147
| 3.3281
| 2
| 0
| 27
| 9.23
|
CN(CC=C)CC1=C(N)SC=C1C
|
C=CCN(C)Cc1c(C)csc1N
| false
|
CCCC(C)CC1C(C)CCC1C
|
c1ccsc1
| 196.319
| 59.9994
| 2.25652
| 3
| 1
| 29
| 29.26
|
CCOC1(COC(=C)C1)S(O)(=O)=O
|
C=C1CC(OCC)(S(=O)(=O)O)CO1
| false
|
CCCC1(C(C)(C)C)CCC(C)C1
|
C=C1CCCO1
| 208.235
| 45.6146
| 0.541
| 4
| 1
| 25
| 72.83
|
O=S1(=O)OC23CCCC12CCOC3
|
O=S1(=O)OC23CCCC21CCOC3
| false
|
CC1(C)CC23CCCCC12CCC3
|
O=S1(=O)OC23CCCC21CCOC3
| 204.247
| 44.7538
| 0.4282
| 4
| 0
| 25
| 52.6
|
CC=CC=C1C=CC2=C(N)SC=C12
|
CC=CC=C1C=Cc2c1csc2N
| false
|
CCCCC1CCC2C(C)CCC12
|
C=C1C=Cc2cscc21
| 189.283
| 60.5564
| 3.3166
| 2
| 1
| 24
| 26.02
|
CC1=CC2=CSC=C2C(NN)=C1C
|
Cc1cc2cscc2c(NN)c1C
| false
|
CCC1C(C)C(C)CC2CCCC21
|
c1ccc2cscc2c1
| 192.287
| 59.1091
| 2.80374
| 3
| 2
| 25
| 38.05
|
CN1CC2N(C=N)C(C2=O)S1(=O)=O
|
CN1CC2C(=O)C(N2C=N)S1(=O)=O
| false
|
CCC1C2CC(C)C(C)(C)C1C2C
|
O=C1C2CNS(=O)(=O)C1N2
| 203.223
| 44.7555
| -1.55193
| 4
| 1
| 22
| 81.54
|
CC(C1=CSC(N)=N1)C1(O)COC1
|
CC(c1csc(N)n1)C1(O)COC1
| false
|
CC1CCC(C(C)C2(C)CCC2)C1
|
c1nc(CC2COC2)cs1
| 200.263
| 50.7102
| 0.5901
| 5
| 2
| 25
| 68.37
|
CCC1(C)N(C)C(=S)N(N)C1=CC
|
CC=C1N(N)C(=S)N(C)C1(C)CC
| false
|
CCC1C(C)C(C)C(C)C1(C)CC
|
C=C1CNC(=S)N1
| 199.323
| 58.8404
| 1.4649
| 2
| 1
| 30
| 32.5
|
CCC(=O)NC(=C)C#CS(O)(=O)=O
|
C=C(C#CS(=O)(=O)O)NC(=O)CC
| false
|
CCC(C)CC(C)CCC(C)(C)C
| 203.219
| 46.8983
| -0.125
| 3
| 2
| 22
| 83.47
|
|
C1CC(N1)C1C2NC2C2=CSC=C12
|
c1scc2c1C1NC1C2C1CCN1
| false
|
C1CC(C2C3CCCC3C3CC32)C1
|
c1scc2c1C1NC1C2C1CCN1
| 192.287
| 53.1324
| 1.2201
| 3
| 2
| 25
| 33.97
|
CC1=CC2(C)C(C)(CS2(=O)=O)NC1
|
CC1=CC2(C)C(C)(CS2(=O)=O)NC1
| true
|
CC1CCC2(C)CC(C)(C)C2(C)C1
|
O=S1(=O)CC2NCC=CC21
| 201.291
| 52.3565
| 0.4817
| 3
| 1
| 28
| 46.17
|
CN=CN1C(C=O)C=NOS1(=O)=O
|
CN=CN1C(C=O)C=NOS1(=O)=O
| true
|
CCCC1C(CC)CCCC1(C)C
|
O=S1(=O)NCC=NO1
| 205.195
| 44.6038
| -1.2252
| 6
| 0
| 20
| 88.4
|
CC(CO)=C1C(C)=CC2=C1N=CS2
|
CC1=Cc2scnc2C1=C(C)CO
| false
|
CCC(C)C1C(C)CC2CCCC21
|
C=C1C=Cc2scnc21
| 193.271
| 55.4448
| 2.3258
| 3
| 1
| 24
| 33.12
|
COC1=CS(=O)(=O)C(OC=C)=C1C
|
C=COC1=C(C)C(OC)=CS1(=O)=O
| false
|
CCCC1C(C)C(CC)CC1(C)C
|
O=S1(=O)C=CC=C1
| 202.231
| 47.9938
| 1.2942
| 4
| 0
| 23
| 52.6
|
OC1C2CNC3C2C1C=CS3(=O)=O
|
O=S1(=O)C=CC2C(O)C3CNC1C23
| false
|
CC1C2CCC3C2C1CCC3(C)C
|
O=S1(=O)C=CC2CC3CNC1C23
| 201.247
| 46.3273
| -0.9191
| 4
| 2
| 24
| 66.4
|
CC(N)C1=CCNC(=S)N(O)C1=N
|
CC(N)C1=CCNC(=S)N(O)C1=N
| true
|
CC(C)C1CCCC(C)C(C)C1C
|
N=C1C=CCNC(=S)N1
| 200.267
| 53.6853
| -0.18343
| 4
| 4
| 25
| 85.37
|
CC1=C(C)C(C(N)CO1)S(O)(=O)=O
|
CC1=C(C)C(S(=O)(=O)O)C(N)CO1
| false
|
CC1CCC(C)C(C(C)(C)C)C1C
|
C1=COCCC1
| 207.251
| 47.638
| -0.1058
| 4
| 2
| 26
| 89.62
|
COCC1NC1C(=C)C1=NC=CS1
|
C=C(c1nccs1)C1NC1COC
| false
|
CCCC1CC1C(C)C1CCCC1
|
C=C(c1nccs1)C1CN1
| 196.275
| 53.7357
| 1.1431
| 4
| 1
| 25
| 44.06
|
N#CC1=CC2=CSN=C2NOCC1
|
N#CC1=Cc2csnc2NOCC1
| false
|
CCC1CCCCC2CCCC2C1
|
C1=Cc2csnc2NOCC1
| 193.231
| 49.8957
| 1.79728
| 5
| 1
| 20
| 57.94
|
ClC1=CN=C(CCCC#C)OC1=O
|
C#CCCCc1ncc(Cl)c(=O)o1
| false
|
CCCCCC1CCC(C)C(C)C1
|
O=c1ccnco1
| 197.621
| 49.554
| 1.6441
| 3
| 0
| 21
| 43.1
|
CC(C1=NSC=N1)C12CC(C1)CC2
|
CC(c1ncsn1)C12CCC(C1)C2
| false
|
CC(C1CCCC1)C12CCC(C1)C2
|
c1nc(CC23CCC(C2)C3)ns1
| 194.303
| 52.715
| 2.8318
| 3
| 0
| 27
| 25.78
|
CC(N)C(C)(C)C1=C(C)C(Cl)=CO1
|
Cc1c(Cl)coc1C(C)(C)C(C)N
| false
|
CC1CCC(C(C)(C)C(C)C)C1C
|
c1ccoc1
| 201.697
| 55.1304
| 2.86622
| 2
| 1
| 29
| 39.16
|
CC1(C)CON=CC2C1N2C(N)=S
|
CC1(C)CON=CC2C1N2C(N)=S
| true
|
CC(C)C1C2CCCCC(C)(C)C21
|
C1=NOCCC2NC12
| 199.279
| 54.4254
| 0.325
| 3
| 1
| 26
| 50.62
|
CN=C1C=CC2NC2S(=O)(=O)N1N
|
CN=C1C=CC2NC2S(=O)(=O)N1N
| true
|
CCC1CCC2CC2C(C)(C)C1C
|
N=C1C=CC2NC2S(=O)(=O)N1
| 202.239
| 48.1569
| -1.6121
| 5
| 2
| 23
| 97.7
|
CC1C2C=CC(C)(C#C)N2S1(=O)=O
|
C#CC1(C)C=CC2C(C)S(=O)(=O)N21
| false
|
CCC1(C)CCC2C(C)C(C)(C)C21
|
O=S1(=O)CC2C=CCN21
| 197.259
| 50.3868
| 0.3506
| 2
| 0
| 24
| 37.38
|
CC1C(=C)C2CC1(C2)S(=O)(=O)CO
|
C=C1C2CC(S(=O)(=O)CO)(C2)C1C
| false
|
CCC(C)(C)C12CC(C1)C(C)C2C
|
C=C1CC2CC1C2
| 202.275
| 49.7646
| 0.7057
| 3
| 1
| 27
| 54.37
|
CCC(OC)C1CN(C)S(=O)(=O)N1
|
CCC(OC)C1CN(C)S(=O)(=O)N1
| true
|
CCC(CC)C1CC(C)C(C)(C)C1
|
O=S1(=O)NCCN1
| 208.283
| 49.5615
| -0.4402
| 3
| 1
| 29
| 58.64
|
OC12CC1NN1C22CC2OS1(=O)=O
|
O=S1(=O)OC2CC23N1NC1CC13O
| false
|
CC1(C)CC2CC23C1CC1CC13C
|
O=S1(=O)OC2CC23C2CC2NN31
| 204.207
| 39.4703
| -1.9039
| 5
| 2
| 21
| 78.87
|
NC=NOC1C=CC(=C1)S(O)(=O)=O
|
NC=NOC1C=CC(S(=O)(=O)O)=C1
| false
|
CCCCC1CCC(C(C)(C)C)C1
|
C1=CCC=C1
| 204.207
| 46.324
| -0.3849
| 4
| 2
| 21
| 101.98
|
CN=C1NCCC1OC1=NSN=C1
|
CN=C1NCCC1Oc1cnsn1
| false
|
CCC1CCCC1CC1CCCC1
|
N=C1NCCC1Oc1cnsn1
| 198.251
| 50.3037
| 0.3071
| 5
| 1
| 23
| 59.4
|
NC(=O)CC(=C)C1=C(N)SNC1=O
|
C=C(CC(N)=O)c1c(N)s[nH]c1=O
| false
|
CC(C)CC(C)C1C(C)CCC1C
|
O=c1ccs[nH]1
| 199.235
| 52.1975
| -0.0928
| 4
| 3
| 22
| 101.97
|
CC1CC2=C(C=CS2)C11CC(=O)O1
|
CC1Cc2sccc2C12CC(=O)O2
| false
|
CC1CC2(C1)C(C)CC1CCCC12
|
O=C1CC2(CCc3sccc32)O1
| 194.255
| 49.574
| 2.0825
| 3
| 0
| 23
| 26.3
|
CC(=C)C1(C)C2CS(=O)(=O)CNC12
|
C=C(C)C1(C)C2CS(=O)(=O)CNC21
| false
|
CC(C)C1(C)C2CCC(C)(C)CC21
|
O=S1(=O)CNC2CC2C1
| 201.291
| 51.9885
| 0.5427
| 3
| 1
| 28
| 46.17
|
CC1=NC=C(S1)C1=C2CCN2C=C1
|
Cc1ncc(-c2ccn3c2CC3)s1
| false
|
CC1CCC(C2CCC3CCC32)C1
|
c1ncc(-c2ccn3c2CC3)s1
| 190.271
| 53.981
| 2.47612
| 3
| 0
| 23
| 17.82
|
CC1OC2(CC1C2)C(=N)NC(N)=S
|
CC1OC2(C(=N)NC(N)=S)CC1C2
| false
|
CC(C)CC(C)C12CC(C)C(C1)C2
|
C1OC2CC1C2
| 199.279
| 53.6498
| 0.36437
| 3
| 3
| 26
| 71.13
|
OC(C1CNN=C1)C1=COC(=O)S1
|
O=c1occ(C(O)C2C=NNC2)s1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
O=c1occ(CC2C=NNC2)s1
| 200.219
| 47.7995
| -0.0601
| 6
| 2
| 21
| 74.83
|
CC(NC=O)C#CC1=C(C)C=NS1
|
Cc1cnsc1C#CC(C)NC=O
| false
|
CCCC(C)CCC1CCCC1C
|
c1cnsc1
| 194.259
| 52.3907
| 0.93752
| 3
| 1
| 23
| 41.99
|
O=S1(=O)OC2C3C(C13)C1=NOCC21
|
O=S1(=O)OC2C3CON=C3C3C2C31
| false
|
CC1(C)CC2C3CCCC3C3C2C31
|
O=S1(=O)OC2C3CON=C3C3C2C31
| 201.203
| 41.4378
| -0.6544
| 5
| 0
| 20
| 64.96
|
CC=CCC1=CC=C(S1)C(C)(C)O
|
CC=CCc1ccc(C(C)(C)O)s1
| false
|
CCCCC1CCC(C(C)(C)C)C1
|
c1ccsc1
| 196.315
| 58.0818
| 3.0941
| 2
| 1
| 29
| 20.23
|
CC=C(CN)C=NN=C1OC=CS1
|
CC=C(C=NN=c1occs1)CN
| false
|
CCC(CC)CCCC1CCCC1
|
N=c1occs1
| 197.263
| 53.4514
| 1.1326
| 5
| 1
| 24
| 63.88
|
ON1C(=N)SC2=C1COC(=O)C2=C
|
C=C1C(=O)OCc2c1sc(=N)n2O
| false
|
CC1CC2C(C)C(C)CCC2C1C
|
C=C1C(=O)OCc2[nH]c(=N)sc21
| 198.203
| 44.1782
| 0.33637
| 6
| 2
| 19
| 75.31
|
OC1C2NN=CCC=CS(=O)(=O)C12
|
O=S1(=O)C=CCC=NNC2C(O)C21
| false
|
CC1C2CCCCCCC(C)(C)C12
|
O=S1(=O)C=CCC=NNC2CC21
| 202.235
| 47.8873
| -0.9943
| 5
| 2
| 23
| 78.76
|
CC1CC2C3C(CS(=O)(=O)C13)C2=O
|
CC1CC2C(=O)C3CS(=O)(=O)C1C23
| false
|
CC1CC2C(C)C3CC(C)(C)C1C23
|
O=C1C2CCC3C2C1CS3(=O)=O
| 200.259
| 46.8328
| 0.2545
| 3
| 0
| 25
| 51.21
|
CC1(CN)C2=CCN=C2NS1(=O)=O
|
CC1(CN)C2=CCN=C2NS1(=O)=O
| true
|
CCC1(C)C2CCCC2CC1(C)C
|
O=S1(=O)CC2=CCN=C2N1
| 201.251
| 49.8999
| -1.0247
| 4
| 2
| 24
| 84.55
|
CCC1CC(O)C2=C1C(OC)=NS2
|
CCC1CC(O)c2snc(OC)c21
| false
|
CCC1CCC2C(C)CC(CC)C12
|
c1nsc2c1CCC2
| 199.275
| 51.2748
| 2.0824
| 4
| 1
| 26
| 42.35
|
CC1CN2C1CN(CC1CN1)C2=S
|
CC1CN2C(=S)N(CC3CN3)CC12
| false
|
CC1CC2C(C)C(CC3CC3)CC12
|
S=C1N(CC2CN2)CC2CCN12
| 197.307
| 55.6197
| -0.121
| 2
| 1
| 28
| 28.42
|
CCNC1CCC1N(C=N)C(N)=S
|
CCNC1CCC1N(C=N)C(N)=S
| true
|
CCCC1CCC1C(CC)C(C)C
|
C1CCC1
| 200.311
| 57.8948
| 0.27957
| 3
| 3
| 29
| 65.14
|
OCC1CS(=O)(=O)NC1C1CC1O
|
O=S1(=O)CC(CO)C(C2CC2O)N1
| false
|
CCC1CC(C)(C)CC1C1CC1C
|
O=S1(=O)CCC(C2CC2)N1
| 207.251
| 45.4001
| -1.7227
| 4
| 3
| 26
| 86.63
|
CCS(=O)(=O)C1=CC(=NS1)N1CC1
|
CCS(=O)(=O)c1cc(N2CC2)ns1
| false
|
CCC(C)(C)C1CCC(C2CC2)C1
|
c1cc(N2CC2)ns1
| 218.303
| 52.0538
| 0.7567
| 5
| 0
| 23
| 50.04
|
CNC(=S)N1C2C=CCC(C)C12C
|
CNC(=S)N1C2C=CCC(C)C21C
| false
|
CCC(C)C1C2CCCC(C)C21C
|
C1=CC2NC2CC1
| 196.319
| 58.6107
| 1.5296
| 1
| 1
| 29
| 15.04
|
CC1(CCOC1)C(=O)N(O)C(N)=S
|
CC1(C(=O)N(O)C(N)=S)CCOC1
| false
|
CC(C)C(C)C(C)C1(C)CCCC1
|
C1CCOC1
| 204.251
| 48.9609
| -0.1256
| 4
| 2
| 25
| 75.79
|
CC12CC(C1)OC1=C2SC(N1)=NO
|
CC12CC(C1)Oc1[nH]c(=NO)sc12
| false
|
CCC1CC2CC3CC(C)(C3)C2C1
|
N=c1[nH]c2c(s1)C1CC(C1)O2
| 198.247
| 47.0212
| 1.1786
| 4
| 2
| 23
| 57.61
|
ON1SC2=C(C1=N)C(=NC2)N1CC1
|
N=c1c2c(sn1O)CN=C2N1CC1
| false
|
CC1CC2CCC(C3CC3)C2C1C
|
N=c1[nH]sc2c1C(N1CC1)=NC2
| 196.235
| 47.1622
| -0.15783
| 6
| 2
| 21
| 64.38
|
CN1C(C#C)C1C1CNNC(=S)N1
|
C#CC1C(C2CNNC(=S)N2)N1C
| false
|
CCC1C(C)C1C1CCCC(C)C1
|
S=C1NNCC(C2CN2)N1
| 196.279
| 54.8321
| -1.3469
| 3
| 3
| 25
| 39.1
|
O=S1(=O)CC2OC1C21OC=CC=C1
|
O=S1(=O)CC2OC1C21C=CC=CO1
| false
|
CC1(C)CC2CC1C21CCCCC1
|
O=S1(=O)CC2OC1C21C=CC=CO1
| 200.215
| 44.5438
| -0.0214
| 4
| 0
| 21
| 52.6
|
CC(CS(=O)(=O)CC#C)=CC(N)=O
|
C#CCS(=O)(=O)CC(C)=CC(N)=O
| false
|
CCCC(C)(C)CC(C)CC(C)C
| 201.247
| 50.4382
| -0.534
| 3
| 1
| 24
| 77.23
|
|
CCN=C1N(CC)SC=C1C(C)N
|
CCN=c1c(C(C)N)csn1CC
| false
|
CCCC1C(CC)CCC1C(C)C
|
N=c1ccs[nH]1
| 199.323
| 56.6894
| 1.5098
| 4
| 1
| 30
| 43.31
|
C=CCCC1CC1CC1=CSC=C1
|
C=CCCC1CC1Cc1ccsc1
| false
|
CCCCC1CC1CC1CCCC1
|
c1cc(CC2CC2)cs1
| 192.327
| 59.051
| 3.8929
| 1
| 0
| 29
| 0
|
NN1SC(C=CC2CCC2)=NC1=O
|
Nn1sc(C=CC2CCC2)nc1=O
| false
|
CC1CC(CCC2CCC2)CC1C
|
O=c1nc(C=CC2CCC2)s[nH]1
| 197.263
| 52.8994
| 0.8319
| 5
| 1
| 24
| 60.91
|
CCC1(NC(=O)CS1(=O)=O)C(C)O
|
CCC1(C(C)O)NC(=O)CS1(=O)=O
| false
|
CCC1(C(C)C)CC(C)CC1(C)C
|
O=C1CS(=O)(=O)CN1
| 207.251
| 46.6323
| -0.9819
| 4
| 2
| 26
| 83.47
|
O=CC1N=CNC(=S)NCC11CC1
|
O=CC1N=CNC(=S)NCC12CC2
| false
|
CCC1CCCC(C)CCC12CC2
|
S=C1NC=NCC2(CC2)CN1
| 197.263
| 53.7474
| -0.1599
| 3
| 2
| 24
| 53.49
|
NC1C2CC(CNS1(=O)=O)C2CO
|
NC1C2CC(CNS1(=O)=O)C2CO
| true
|
CCC1C2CCC(C)(C)C(C)C1C2
|
O=S1(=O)CC2CC(CN1)C2
| 206.267
| 47.0707
| -1.5512
| 4
| 3
| 27
| 92.42
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.