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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(C)OC1=C(C)C(C)=C(N)S1
|
CCC(C)Oc1sc(N)c(C)c1C
| false
|
CCC(C)CC1CC(C)C(C)C1C
|
c1ccsc1
| 199.319
| 58.5864
| 3.12444
| 3
| 1
| 30
| 35.25
|
NN=C1CCC2=C1C1=C(C2)SN=C1
|
NN=C1CCC2=C1c1cnsc1C2
| false
|
CCC1CCC2CC3CCCC3C12
|
N=C1CCC2=C1c1cnsc1C2
| 191.259
| 53.5944
| 1.5613
| 4
| 1
| 22
| 51.27
|
CNCCN1SN=C(CC=O)C1=N
|
CNCCn1snc(CC=O)c1=N
| false
|
CCCCC1CCC(CCC)C1C
|
N=c1cns[nH]1
| 200.267
| 49.6534
| -0.61513
| 6
| 2
| 25
| 70.77
|
CC12CC(N1)C1=C(Cl)C=NN1C2=O
|
CC12CC(N1)c1c(Cl)cnn1C2=O
| false
|
CC1CCC2C1C1CC(C)(C1)C2C
|
O=C1C2CC(N2)c2ccnn21
| 197.625
| 46.7622
| 0.9834
| 4
| 1
| 21
| 46.92
|
ClC1=C2NC(CCCN2C=C1)C#N
|
N#CC1CCCn2ccc(Cl)c2N1
| false
|
CCC1CCCC2CCC(C)C2C1
|
c1cc2n(c1)CCCCN2
| 195.653
| 51.6997
| 2.23938
| 3
| 1
| 23
| 40.75
|
CC1NS(=O)(=O)C11CC=CC1(C)O
|
CC1NS(=O)(=O)C12CC=CC2(C)O
| false
|
CC1CC(C)(C)C12CCCC2(C)C
|
O=S1(=O)NCC12CC=CC2
| 203.263
| 48.6293
| -0.2424
| 3
| 2
| 26
| 66.4
|
CC1COCC2=C(C)OC(S2)=NN1
|
CC1=C2COCC(C)NN=C(O1)S2
| false
|
CC1CCCC2CC(CC1)CC2C
|
C1=C2COCCNN=C(O1)S2
| 200.263
| 52.2277
| 1.2606
| 5
| 1
| 25
| 42.85
|
CC1N(NC2=CSC=C12)C(=O)CN
|
CC1c2cscc2NN1C(=O)CN
| false
|
CCC(C)C1CC2CCCC2C1C
|
c1scc2c1CNN2
| 197.263
| 52.2571
| 0.9369
| 4
| 2
| 24
| 58.36
|
COC=C(CN)C1=CSC(N)=C1N
|
COC=C(CN)c1csc(N)c1N
| false
|
CCCC(CC)C1CCC(C)C1C
|
c1ccsc1
| 199.279
| 57.1842
| 0.8585
| 5
| 3
| 26
| 87.29
|
CC1C2CC(O2)(C=CCO)S1(=O)=O
|
CC1C2CC(C=CCO)(O2)S1(=O)=O
| false
|
CCCCC12CC(C1)C(C)C2(C)C
|
O=S1(=O)CC2CC1O2
| 204.247
| 46.8286
| -0.163
| 4
| 1
| 25
| 63.6
|
OC1=C2CNN=CCC=CC(S1)=C2
|
Oc1sc2cc1CNN=CCC=C2
| false
|
CC1CC2CCCCCCCC1C2
|
C1=Cc2cc(cs2)CNN=CC1
| 194.259
| 54.9665
| 1.946
| 4
| 2
| 23
| 44.62
|
NC1=CC(=N)C(=CN1)S(=O)(=O)C=O
|
N=c1cc(N)[nH]cc1S(=O)(=O)C=O
| false
|
CCC(C)(C)C1CCC(C)CC1C
|
N=c1cc[nH]cc1
| 201.207
| 44.9961
| -0.95973
| 5
| 3
| 20
| 116.87
|
NS(=O)(=O)CC1(C=COC=C1)C#C
|
C#CC1(CS(N)(=O)=O)C=COC=C1
| false
|
CCC1(CC(C)(C)C)CCCCC1
|
C1=COC=CC1
| 199.231
| 48.6052
| -0.0479
| 3
| 1
| 22
| 69.39
|
CC(C1CN1)C(=C)S(=O)(=O)NC=N
|
C=C(C(C)C1CN1)S(=O)(=O)NC=N
| false
|
CCCC(C)(C)C(C)C(C)C1CC1
|
C1CN1
| 203.267
| 50.9339
| -0.36553
| 4
| 3
| 26
| 91.96
|
OCC1C(CC1C1=NN=NS1)C#C
|
C#CC1CC(c2nnns2)C1CO
| false
|
CCC1CC(C2CCCC2)C1CC
|
C1CC(c2nnns2)C1
| 195.247
| 47.9608
| 0.2783
| 5
| 1
| 22
| 58.9
|
O=CNCC12OC1CC1=CSC=C21
|
O=CNCC12OC1Cc1cscc12
| false
|
CCCCC12CC1CC1CCCC12
|
c1scc2c1CC1OC21
| 195.243
| 48.6407
| 0.6443
| 3
| 1
| 22
| 41.63
|
CCN1CC1(C)C1=NSN(C)C1=O
|
CCN1CC1(C)c1nsn(C)c1=O
| false
|
CCC1CC1(C)C1CCC(C)C1C
|
O=c1[nH]snc1C1CN1
| 199.279
| 51.954
| 0.3925
| 5
| 0
| 26
| 37.9
|
CCC(NCC=CC)=CS(O)(=O)=O
|
CC=CCNC(=CS(=O)(=O)O)CC
| false
|
CCCCCC(CC)CC(C)(C)C
| 205.279
| 52.7393
| 1.2913
| 3
| 2
| 28
| 66.4
|
|
NC1CCCC1(O)C1=CNC(=O)S1
|
NC1CCCC1(O)c1c[nH]c(=O)s1
| false
|
CC1CCC(C2(C)CCCC2C)C1
|
O=c1[nH]cc(C2CCCC2)s1
| 200.263
| 50.6629
| 0.1352
| 4
| 3
| 25
| 79.11
|
COC1=CN2C(=C1)C1NC1S2(=O)=O
|
COc1cc2n(c1)S(=O)(=O)C1NC21
| false
|
CCC1CC2C3CC3C(C)(C)C2C1
|
O=S1(=O)C2NC2c2cccn21
| 200.219
| 44.9665
| -0.3414
| 5
| 1
| 21
| 70.24
|
C=C1CC2C=CCC2=NNS1(=O)=O
|
C=C1CC2C=CCC2=NNS1(=O)=O
| true
|
CC1CC2CCCC2CCC1(C)C
|
C=C1CC2C=CCC2=NNS1(=O)=O
| 198.247
| 50.4945
| 0.7553
| 3
| 1
| 23
| 58.53
|
CC1(CN2C1CONC2=S)N1CC1
|
CC1(N2CC2)CN2C(=S)NOCC21
| false
|
CC1CCCC2C1CC2(C)C1CC1
|
S=C1NOCC2C(N3CC3)CN12
| 199.279
| 52.1577
| -0.4354
| 3
| 1
| 26
| 27.51
|
CC(C)C1OC2=C(Cl)C=C(N)C=C12
|
CC(C)C1Oc2c(Cl)cc(N)cc21
| false
|
CC1CC(C)C2CC(C(C)C)C2C1
|
c1ccc2c(c1)CO2
| 197.665
| 54.0714
| 3.0117
| 2
| 1
| 25
| 35.25
|
C=CC1NC2=C(SNC2=O)C1C=C
|
C=CC1Nc2c(s[nH]c2=O)C1C=C
| false
|
CCC1CC2C(C)CCC2C1CC
|
O=c1[nH]sc2c1NCC2
| 194.259
| 55.4854
| 1.6861
| 3
| 2
| 23
| 44.89
|
NS(=O)(=O)NCCC=CC(=O)NO
|
NS(=O)(=O)NCCC=CC(=O)NO
| true
|
CCC(C)CCCCCC(C)(C)C
| 209.227
| 44.7961
| -1.7688
| 4
| 4
| 24
| 121.52
|
|
OC1C2NC(=S)NNCC2=CC1=O
|
O=C1C=C2CNNC(=S)NC2C1O
| false
|
CC1CCCC2CC(C)C(C)C2C1
|
O=C1C=C2CNNC(=S)NC2C1
| 199.235
| 49.7569
| -1.7927
| 4
| 4
| 22
| 73.39
|
CCCC12OCC1S(=O)(=O)CC2=C
|
C=C1CS(=O)(=O)C2COC12CCC
| false
|
CCCC12CCC1C(C)(C)CC2C
|
C=C1CS(=O)(=O)C2COC12
| 202.275
| 50.3058
| 0.9087
| 3
| 0
| 27
| 43.37
|
CC1C2=CC(Cl)=CN2NC11COC1
|
CC1c2cc(Cl)cn2NC12COC2
| false
|
CC1CC2CC3(CCC3)C(C)C2C1
|
c1cc2n(c1)NC1(COC1)C2
| 198.653
| 50.7677
| 1.5711
| 3
| 1
| 24
| 26.19
|
CC(C=C(C)C1=CN=NS1)C(C)=O
|
CC(=O)C(C)C=C(C)c1cnns1
| false
|
CC(C)C(C)CC(C)C1CCCC1
|
c1csnn1
| 196.275
| 53.405
| 2.1665
| 4
| 0
| 25
| 42.85
|
CC1CC2(N)C(N1C)C1=CSC=C21
|
CC1CC2(N)c3cscc3C2N1C
| false
|
CC1CC2(C)C3CCCC3C2C1C
|
c1scc2c1C1CCNC21
| 194.303
| 54.7674
| 1.6808
| 3
| 1
| 27
| 29.26
|
CC(N)(CCCN)C1=C(O)SC=C1
|
CC(N)(CCCN)c1ccsc1O
| false
|
CCCCC(C)(C)C1CCCC1C
|
c1ccsc1
| 200.307
| 55.8116
| 1.3665
| 4
| 3
| 29
| 72.27
|
CC1=C(NC(=S)N(O)C1(C)C)C=O
|
CC1=C(C=O)NC(=S)N(O)C1(C)C
| false
|
CCC1CC(C)C(C)C(C)(C)C1C
|
S=C1NC=CCN1
| 200.263
| 52.2022
| 0.8172
| 3
| 2
| 25
| 52.57
|
COC1=C(N)C2=C(OC3CN2C3)S1
|
COc1sc2c(c1N)N1CC(C1)O2
| false
|
CCC1CC2CC3CC(C3)C2C1C
|
c1cc2c(s1)OC1CN2C1
| 198.247
| 51.9124
| 0.9199
| 5
| 1
| 23
| 47.72
|
C=NOS(=O)(=O)CC=C1CON=C1
|
C=NOS(=O)(=O)CC=C1C=NOC1
| false
|
CCCC(C)(C)CCC1CCCC1
|
C=C1C=NOC1
| 204.207
| 46.9478
| -0.1092
| 6
| 0
| 21
| 77.32
|
CCCCOCC(=C)CS(C)(=O)=O
|
C=C(COCCCC)CS(C)(=O)=O
| false
|
CCCCCCC(C)CC(C)(C)C
| 206.307
| 54.5778
| 1.4039
| 3
| 0
| 31
| 43.37
|
|
CS(=O)(=O)CNC1=NOC(N)=C1O
|
CS(=O)(=O)CNc1noc(N)c1O
| false
|
CC1CCC(CCC(C)(C)C)C1C
|
c1cnoc1
| 207.211
| 45.9137
| -0.6236
| 7
| 3
| 22
| 118.45
|
CC(CO)OCC1(CC1)NC(N)=S
|
CC(CO)OCC1(NC(N)=S)CC1
| false
|
CCC(C)CCC1(CC(C)C)CC1
|
C1CC1
| 204.295
| 54.3859
| -0.2504
| 3
| 3
| 29
| 67.51
|
CC(N1C(=O)SN=C1C#C)C(O)=O
|
C#Cc1nsc(=O)n1C(C)C(=O)O
| false
|
CCC1CCC(C)C1C(C)C(C)C
|
O=c1[nH]cns1
| 198.203
| 46.6558
| -0.0683
| 5
| 1
| 19
| 72.19
|
CC1=C2C(CN)C(CN)N2SC1=O
|
Cc1c2n(sc1=O)C(CN)C2CN
| false
|
CCC1C(CC)C2C(C)C(C)CC12
|
O=c1cc2n(s1)CC2
| 199.279
| 53.2028
| -0.22608
| 5
| 2
| 26
| 74.04
|
ClC1=CN=C2N=CC(=C)C(=O)C2=C1
|
C=C1C=Nc2ncc(Cl)cc2C1=O
| false
|
CC1CCC2CCC(C)C(C)C2C1
|
C=C1C=Nc2ncccc2C1=O
| 192.605
| 50.8695
| 2.1898
| 3
| 0
| 18
| 42.32
|
CC1CC=C(C)OS(=O)(=O)C11CN1
|
CC1=CCC(C)C2(CN2)S(=O)(=O)O1
| false
|
CC1CCC(C)C2(CC2)C(C)(C)C1
|
O=S1(=O)OC=CCCC12CN2
| 203.263
| 48.2765
| 0.5759
| 4
| 1
| 26
| 65.31
|
CC(CO)NCC=C(C)S(N)(=O)=O
|
CC(=CCNC(C)CO)S(N)(=O)=O
| false
|
CCC(C)CCCC(C)C(C)(C)C
| 208.283
| 51.4147
| -0.8509
| 4
| 3
| 29
| 92.42
|
|
COCOC1=C(N)SC(COC)=C1
|
COCOc1cc(COC)sc1N
| false
|
CCCCC1CC(CCC)CC1C
|
c1ccsc1
| 203.263
| 51.9484
| 1.4594
| 5
| 1
| 26
| 53.71
|
CC(=O)C(=CN)S(=O)(=O)N(O)C=N
|
CC(=O)C(=CN)S(=O)(=O)N(O)C=N
| true
|
CCC(C)C(C)(C)C(CC)C(C)C
| 207.211
| 44.2804
| -0.99643
| 6
| 3
| 22
| 124.55
|
|
O=C1OC=C2C11NCC1NS2(=O)=O
|
O=C1OC=C2C13NCC3NS2(=O)=O
| false
|
CC1CCC2C(C)(C)CC3CCC132
|
O=C1OC=C2C13NCC3NS2(=O)=O
| 202.191
| 40.7522
| -1.9718
| 5
| 2
| 19
| 84.5
|
ON=CC1=C(C=CC#N)C(=N)SN1
|
N#CC=Cc1c(C=NO)[nH]sc1=N
| false
|
CCCCC1C(C)CCC1CCC
|
N=c1cc[nH]s1
| 194.219
| 48.5519
| 0.90055
| 5
| 3
| 19
| 96.02
|
NCC1(N)C(=C)OC2=C1C=C(N)S2
|
C=C1Oc2sc(N)cc2C1(N)CN
| false
|
CCC1(C)C(C)CC2CC(C)CC21
|
C=C1Cc2ccsc2O1
| 197.263
| 53.4192
| 0.3491
| 5
| 3
| 24
| 87.29
|
CNC(CN)C1=C(SC(=O)O1)C=C
|
C=Cc1sc(=O)oc1C(CN)NC
| false
|
CCC(CC)C1CC(C)CC1CC
|
O=c1occs1
| 200.263
| 53.8011
| 0.5635
| 5
| 2
| 25
| 68.26
|
COC1CC2=C(N)SC(C)=C2C1=C
|
C=C1c2c(C)sc(N)c2CC1OC
| false
|
CCC1CC2C(C)CC(C)C2C1C
|
C=C1CCc2cscc21
| 195.287
| 57.0034
| 2.22302
| 3
| 1
| 26
| 35.25
|
C=C1CNS(=O)(=O)C2=CCC3CC123
|
C=C1CNS(=O)(=O)C2=CCC3CC123
| true
|
CC1CCC(C)(C)C2CCC3CC132
|
C=C1CNS(=O)(=O)C2=CCC3CC123
| 197.259
| 49.3025
| 0.7695
| 2
| 1
| 24
| 46.17
|
O=S1(=O)CC=NN1CC1CC=NN1
|
O=S1(=O)CC=NN1CC1CC=NN1
| true
|
CC1(C)CCCC1CC1CCCC1
|
O=S1(=O)CC=NN1CC1CC=NN1
| 202.239
| 49.0175
| -1.0347
| 5
| 1
| 23
| 74.13
|
COC(C=C)C(C#C)N(C)C(N)=S
|
C#CC(C(C=C)OC)N(C)C(N)=S
| false
|
CCC(CC)C(CC)C(C)C(C)C
| 198.291
| 58.1634
| 0.3646
| 2
| 1
| 27
| 38.49
|
|
CC1C(CO)C=CNC(=S)NC1=N
|
CC1C(=N)NC(=S)NC=CC1CO
| false
|
CCC1CCCC(C)CC(C)C1C
|
N=C1CCC=CNC(=S)N1
| 199.279
| 55.4759
| 0.19967
| 3
| 4
| 26
| 68.14
|
NN=C1SNC(CC2CNC2)=C1Cl
|
NN=c1s[nH]c(CC2CNC2)c1Cl
| false
|
CCC1CCC(CC2CCC2)C1C
|
N=c1cc(CC2CNC2)[nH]s1
| 218.713
| 53.4938
| 0.2659
| 4
| 3
| 24
| 66.2
|
CCC#CC1CNN=C2SN=CN12
|
CCC#CC1CNN=C2SN=CN21
| false
|
CCCCC1CCCC2CCCC12
|
C1=NSC2=NNCCN12
| 194.263
| 55.2147
| 0.6347
| 5
| 1
| 23
| 39.99
|
ON1C=NNCC2=NC=CC(Cl)=C12
|
ON1C=NNCc2nccc(Cl)c21
| false
|
CC1CCCCC2CCCC(C)C12
|
C1=NNCc2ncccc2N1
| 198.613
| 48.8442
| 0.9771
| 5
| 2
| 20
| 60.75
|
CC(C)=COC1CCC2=C1SC=N2
|
CC(C)=COC1CCc2ncsc21
| false
|
CC(C)CCC1CCC2CCCC21
|
c1nc2c(s1)CCC2
| 195.287
| 53.692
| 3.0707
| 3
| 0
| 26
| 22.12
|
CNC=C(N=C(N)C#C)S(O)(=O)=O
|
C#CC(N)=NC(=CNC)S(=O)(=O)O
| false
|
CCCC(CC(C)CC)C(C)(C)C
| 203.223
| 49.1467
| -1.1171
| 4
| 3
| 22
| 104.78
|
|
COC(=NCC1=NSC=C1)N(C)C
|
COC(=NCc1ccsn1)N(C)C
| false
|
CCC(CCC1CCCC1)C(C)C
|
c1cnsc1
| 199.279
| 53.949
| 1.2071
| 4
| 0
| 26
| 37.72
|
CC12CS(=O)(=O)NOC11CC1CN2
|
CC12CS(=O)(=O)NOC13CC3CN2
| false
|
CC1(C)CCC23CC2CCC3(C)C1
|
O=S1(=O)CC2NCC3CC32ON1
| 204.251
| 45.2532
| -1.0284
| 4
| 2
| 25
| 67.43
|
C=C1NC(=S)N(C=O)C=COC=C1
|
C=C1C=COC=CN(C=O)C(=S)N1
| false
|
CCC1CCCCCC(C)CC1C
|
C=C1C=COC=CNC(=S)N1
| 196.231
| 52.1417
| 0.8481
| 3
| 1
| 21
| 41.57
|
CNC(NC(C#C)S(C)(=O)=O)=NC
|
C#CC(NC(=NC)NC)S(C)(=O)=O
| false
|
CCC(CC)CC(CC)C(C)(C)C
| 203.267
| 53.0192
| -1.2149
| 3
| 2
| 26
| 70.56
|
|
CC(O)C1C(O)CC2=C1C(O)=CS2
|
CC(O)C1c2c(O)csc2CC1O
| false
|
CC(C)C1C(C)CC2CCC(C)C21
|
c1cc2c(s1)CCC2
| 200.259
| 50.1164
| 0.8351
| 4
| 3
| 25
| 60.69
|
CC1(C)OCC1(O)C=CNC(N)=S
|
CC1(C)OCC1(O)C=CNC(N)=S
| true
|
CC(C)CCCC1(C)CCC1(C)C
|
C1COC1
| 202.279
| 54.0419
| -0.1268
| 3
| 3
| 27
| 67.51
|
CCCC(N)C1=NOS(=O)(=O)CC1
|
CCCC(N)C1=NOS(=O)(=O)CC1
| true
|
CCCC(C)C1CCC(C)(C)CC1
|
O=S1(=O)CCC=NO1
| 206.267
| 49.8072
| 0.2199
| 5
| 1
| 27
| 81.75
|
NC1=NSC2=C1NC1=C2C(O)CC1
|
Nc1nsc2c3c([nH]c12)CCC3O
| false
|
CC1CCC2C1CC1CCC(C)C12
|
c1nsc2c3c([nH]c12)CCC3
| 195.247
| 51.6639
| 1.1862
| 4
| 3
| 22
| 74.93
|
OC(C#CC=CC=O)C1=CSC=C1
|
O=CC=CC#CC(O)c1ccsc1
| false
|
CCCCCCC(C)C1CCCC1
|
c1ccsc1
| 192.239
| 52.2588
| 1.54
| 3
| 1
| 21
| 37.3
|
CCNC1=C(OC(=O)NC)C=CS1
|
CCNc1sccc1OC(=O)NC
| false
|
CCCC1CCCC1CC(C)CC
|
c1ccsc1
| 200.263
| 53.5664
| 1.8981
| 4
| 2
| 25
| 50.36
|
CC1CC23C(CC=C2C)N3C(=S)N1
|
CC1=CCC2N3C(=S)NC(C)CC123
| false
|
CC1CC(C)C2C3CCC(C)C32C1
|
S=C1NCCC23C=CCC2N13
| 194.303
| 56.5447
| 1.4261
| 1
| 1
| 27
| 15.04
|
CC1C2CNC(=O)CN1CS2(=O)=O
|
CC1C2CNC(=O)CN1CS2(=O)=O
| true
|
CC1CCC2C(C)C(C1)CC2(C)C
|
O=C1CN2CC(CN1)S(=O)(=O)C2
| 204.251
| 46.7525
| -1.4388
| 4
| 1
| 25
| 66.48
|
CNCC1=C(SN=C1C(C)=C)C=O
|
C=C(C)c1nsc(C=O)c1CNC
| false
|
CCCC1C(CC)CCC1C(C)C
|
c1cnsc1
| 196.275
| 54.9732
| 1.7081
| 4
| 1
| 25
| 41.99
|
CN1CCC2(COC2)N(C)NC1=S
|
CN1CCC2(COC2)N(C)NC1=S
| true
|
CC1CCC2(CCC2)C(C)CC1C
|
S=C1NCCC2(COC2)NN1
| 201.295
| 54.2937
| -0.1878
| 3
| 1
| 28
| 27.74
|
CC=C1COS(=O)(=O)C=C(CO)C1
|
CC=C1COS(=O)(=O)C=C(CO)C1
| true
|
CCC1CCC(C)(C)CC(CC)C1
|
C=C1CC=CS(=O)(=O)OC1
| 204.247
| 48.4146
| 0.559
| 4
| 1
| 25
| 63.6
|
CC1=NNCCNC2=C(Cl)C=C1N2
|
CC1=NNCCNc2[nH]c1cc2Cl
| false
|
CC1CC2CC1CCCCCC2C
|
C1=NNCCNc2ccc1[nH]2
| 198.657
| 54.5061
| 1.4072
| 3
| 3
| 24
| 52.21
|
C=NOCC1=NC2=C(COC2=C)S1
|
C=NOCc1nc2c(s1)COC2=C
| false
|
CCCCC1CC2CCC(C)C2C1
|
C=C1OCc2scnc21
| 196.231
| 50.275
| 1.7762
| 5
| 0
| 21
| 43.71
|
CC1CC(CS(=O)(=O)N1N)C(C)=C
|
C=C(C)C1CC(C)N(N)S(=O)(=O)C1
| false
|
CC(C)C1CC(C)C(C)C(C)(C)C1
|
O=S1(=O)CCCCN1
| 204.295
| 52.1962
| 0.4764
| 3
| 1
| 29
| 63.4
|
CON1SN=C2C(C)CCCN=C12
|
CON1SN=C2C1=NCCCC2C
| false
|
CCC1CCC2C(C)CCCCC12
|
C1CCC2=NSNC2=NC1
| 199.279
| 54.574
| 1.696
| 5
| 0
| 26
| 37.19
|
CCC1CCC(C)N(N1)S(N)(=O)=O
|
CCC1CCC(C)N(S(N)(=O)=O)N1
| false
|
CCC1CCC(C)C(C(C)(C)C)C1
|
C1CCNNC1
| 207.299
| 50.8569
| -0.0426
| 3
| 2
| 30
| 75.43
|
CC1=C(C)C(CN2CCN=C2)=CS1
|
Cc1scc(CN2C=NCC2)c1C
| false
|
CC1CCC(CC2CCCC2)C1C
|
C1=NCCN1Cc1ccsc1
| 194.303
| 57.562
| 2.20884
| 3
| 0
| 27
| 15.6
|
CC1OCC2=NC=CN=C2S1(=O)=O
|
CC1OCc2nccnc2S1(=O)=O
| false
|
CC1CCC2CCCCC2C1(C)C
|
O=S1(=O)COCc2nccnc21
| 200.219
| 43.4688
| 0.1265
| 5
| 0
| 21
| 69.15
|
NC(=S)N1CCC2(NC2C=N1)C#C
|
C#CC12CCN(C(N)=S)N=CC1N2
| false
|
CCC12CCC(C(C)C)CCC1C2
|
C1=NNCCC2NC12
| 194.263
| 55.0881
| -0.7347
| 3
| 2
| 23
| 63.56
|
NC1=C(C#CCO)C2=C(O1)SN=N2
|
Nc1oc2snnc2c1C#CCO
| false
|
CCCCC1C(C)CC2CCCC21
|
c1cc2nnsc2o1
| 195.203
| 48.0572
| 0.2103
| 6
| 2
| 18
| 85.17
|
CC1=C(Cl)C(=O)OC(O)=C1NC=N
|
Cc1c(NC=N)c(O)oc(=O)c1Cl
| false
|
CCCC1C(C)CC(C)C(C)C1C
|
O=c1cccco1
| 202.597
| 48.7962
| 1.32619
| 4
| 3
| 20
| 86.32
|
CN=C1SNC(CCC2(O)CC2)=N1
|
CN=c1nc(CCC2(O)CC2)[nH]s1
| false
|
CCC1CCC(CCC2(C)CC2)C1
|
N=c1nc(CCC2CC2)[nH]s1
| 199.279
| 50.4565
| 0.4592
| 4
| 2
| 26
| 61.27
|
C1C2OC=NN=C(C12)C1=NSC=C1
|
C1=NN=C(c2ccsn2)C2CC2O1
| false
|
C1CCC(C2CCCCC3CC32)C1
|
C1=NN=C(c2ccsn2)C2CC2O1
| 193.231
| 50.123
| 1.2942
| 5
| 0
| 20
| 46.84
|
OCC(=O)C1=C(CCC#N)SC=N1
|
N#CCCc1scnc1C(=O)CO
| false
|
CCCCC1CCCC1C(C)CC
|
c1cscn1
| 196.231
| 47.4643
| 0.77428
| 5
| 1
| 21
| 73.98
|
CC1=NN=C(CC2CC12)S(C)(=O)=O
|
CC1=NN=C(S(C)(=O)=O)CC2CC12
| false
|
CC1CCC(C(C)(C)C)CC2CC12
|
C1=NN=CC2CC2C1
| 200.263
| 51.6018
| 0.8452
| 4
| 0
| 25
| 58.86
|
CC1NN=C2CC(O)CC2S1(=O)=O
|
CC1NN=C2CC(O)CC2S1(=O)=O
| true
|
CC1CC2CCC(C)C(C)(C)C2C1
|
O=S1(=O)CNN=C2CCCC21
| 204.251
| 47.9813
| -0.7703
| 5
| 2
| 25
| 78.76
|
O=S1(=O)OC2(CCC2N2CC12)C#N
|
N#CC12CCC1N1CC1S(=O)(=O)O2
| false
|
CCC12CCC1C1CC1C(C)(C)C2
|
O=S1(=O)OC2CCC2N2CC21
| 200.219
| 41.8648
| -0.58712
| 5
| 0
| 21
| 70.17
|
CN1C(=NN)C(C)(CO)CS1(=O)=O
|
CN1C(=NN)C(C)(CO)CS1(=O)=O
| true
|
CCC1C(C)C(C)(C)CC1(C)CC
|
N=C1CCS(=O)(=O)N1
| 207.255
| 48.365
| -1.4676
| 5
| 2
| 26
| 95.99
|
C=CC=CCCOC1=NC(=N)NS1
|
C=CC=CCCOc1nc(=N)[nH]s1
| false
|
CCCCCCCC1CCC(C)C1
|
N=c1ncs[nH]1
| 197.263
| 51.7684
| 1.46177
| 4
| 2
| 24
| 61.76
|
CC1(O)CC(NC2=CN=NS2)C1O
|
CC1(O)CC(Nc2cnns2)C1O
| false
|
CC1C(CC2CCCC2)CC1(C)C
|
c1nnsc1NC1CCC1
| 201.251
| 48.5673
| -0.1658
| 6
| 3
| 24
| 78.27
|
C=C1C=CC2=C1CNC1=C2SN=C1
|
C=C1C=CC2=C1CNc1cnsc12
| false
|
CC1CCC2C1CCC1CCCC12
|
C=C1C=CC2=C1CNc1cnsc12
| 188.255
| 55.8037
| 2.4482
| 3
| 1
| 21
| 24.92
|
CCN(C(N)=S)C(=O)C(=C)CC=O
|
C=C(CC=O)C(=O)N(CC)C(N)=S
| false
|
CCCC(C)C(C)C(CC)C(C)C
| 200.263
| 53.9934
| 0.2237
| 3
| 1
| 25
| 63.4
|
|
CS(=O)(=O)N1C=CCC2=C1CCO2
|
CS(=O)(=O)N1C=CCC2=C1CCO2
| true
|
CC(C)(C)C1CCCC2CCCC21
|
C1=CNC2=C(C1)OCC2
| 201.247
| 48.0348
| 0.7973
| 3
| 0
| 24
| 46.61
|
CCC(C)=CN(CCO)S(N)(=O)=O
|
CCC(C)=CN(CCO)S(N)(=O)=O
| true
|
CCCC(CC(C)CC)C(C)(C)C
| 208.283
| 50.947
| -0.202
| 3
| 2
| 29
| 83.63
|
|
CNS(=O)(=O)NC12CN(CC1)C2C
|
CNS(=O)(=O)NC12CCN(C1)C2C
| false
|
CCC(C)(C)CC12CCC(C1)C2C
|
C1CN2CC1C2
| 205.283
| 49.4982
| -1.1132
| 3
| 2
| 28
| 61.44
|
CC1(ON=C)C(NNS1(=O)=O)C#C
|
C#CC1NNS(=O)(=O)C1(C)ON=C
| false
|
CCCC1(C)C(CC)CCC1(C)C
|
O=S1(=O)CCNN1
| 203.223
| 46.8512
| -1.2258
| 5
| 2
| 22
| 79.79
|
CC1(C)CON=C(CN)NC(=S)N1
|
CC1(C)CON=C(CN)NC(=S)N1
| true
|
CCC1CCCC(C)(C)CC(C)C1
|
S=C1NC=NOCCN1
| 202.283
| 55.3898
| -0.4685
| 4
| 3
| 27
| 71.67
|
CCN(C)C(=O)C1C2NC(=S)NC12
|
CCN(C)C(=O)C1C2NC(=S)NC21
| false
|
CCC(C)C(C)C1C2CC(C)CC21
|
S=C1NC2CC2N1
| 199.279
| 53.2464
| -0.6906
| 2
| 2
| 26
| 44.37
|
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