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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN(C)CC1=C(O)C(SN1)=NO
|
CCN(C)Cc1[nH]sc(=NO)c1O
| false
|
CCC(C)CC1CCC(CC)C1C
|
N=c1cc[nH]s1
| 203.267
| 49.692
| 0.5234
| 5
| 3
| 26
| 71.85
|
CN(C)N=COC1=C(CO)SC=C1
|
CN(C)N=COc1ccsc1CO
| false
|
CCC1CCCC1CCCC(C)C
|
c1ccsc1
| 200.263
| 53.0488
| 1.1241
| 5
| 1
| 25
| 45.06
|
CN=C1N(C=CCN)C(=S)NC1=C
|
C=C1NC(=S)N(C=CCN)C1=NC
| false
|
CCCCC1C(C)CC(C)C1CC
|
C=C1NC(=S)NC1=N
| 196.279
| 58.2661
| 0.1909
| 3
| 2
| 25
| 53.65
|
CC1CC(CO1)OCS(=O)(=O)C=O
|
CC1CC(OCS(=O)(=O)C=O)CO1
| false
|
CCC(C)(C)CCC1CCC(C)C1
|
C1CCOC1
| 208.235
| 45.4413
| -0.2571
| 5
| 0
| 25
| 69.67
|
O=S1(=O)CC2(CC3CN3C2)N=CN1
|
O=S1(=O)CC2(CC3CN3C2)N=CN1
| true
|
CC1(C)CCCC2(CC3CC3C2)C1
|
O=S1(=O)CC2(CC3CN3C2)N=CN1
| 201.251
| 48.1235
| -1.2256
| 4
| 1
| 24
| 61.54
|
CC1=NC2=C(CCC=COC2=O)S1
|
Cc1nc2c(s1)CCC=COC2=O
| false
|
CC1CC2CCCCCC(C)C2C1
|
O=C1OC=CCCc2scnc21
| 195.243
| 49.7275
| 2.06822
| 4
| 0
| 22
| 39.19
|
CC(=C)C1=C(OS(N)(=O)=O)C=CS1
|
C=C(C)c1sccc1OS(N)(=O)=O
| false
|
CC(C)C1CCCC1CC(C)(C)C
|
c1ccsc1
| 219.287
| 52.7622
| 1.3635
| 4
| 1
| 22
| 69.39
|
CC(C)CS(=O)(=O)C1N(C)C1(C)C
|
CC(C)CS(=O)(=O)C1N(C)C1(C)C
| true
|
CC(C)CC(C)(C)C1C(C)C1(C)C
|
C1CN1
| 205.323
| 54.2548
| 1.1073
| 3
| 0
| 32
| 37.15
|
CNC1=CC2=C(S1)C(C)=C(NC)O2
|
CNc1cc2oc(NC)c(C)c2s1
| false
|
CCC1CC2CC(CC)C(C)C2C1
|
c1cc2sccc2o1
| 196.275
| 57.9214
| 2.88612
| 4
| 2
| 25
| 37.2
|
NCC#CC(C=CS(O)(=O)=O)C#C
|
C#CC(C#CCN)C=CS(=O)(=O)O
| false
|
CCCCC(CC)CCC(C)(C)C
| 199.231
| 49.842
| -0.4006
| 3
| 2
| 22
| 80.39
|
|
CC(C(=O)S(O)(=O)=O)C(C)(O)C=C
|
C=CC(C)(O)C(C)C(=O)S(=O)(=O)O
| false
|
CCC(C)(C)C(C)C(C)C(C)(C)C
| 208.235
| 46.5404
| -0.0261
| 4
| 2
| 25
| 91.67
|
|
CCN1NC(=S)NC2C(C)NCC12
|
CCN1NC(=S)NC2C(C)NCC21
| false
|
CCC1CC(C)CC2C(C)CCC12
|
S=C1NNC2CNCC2N1
| 200.311
| 56.2901
| -0.5701
| 3
| 3
| 29
| 39.33
|
CC1CCC=C(C1)NS(=O)(=O)C#N
|
CC1CCC=C(NS(=O)(=O)C#N)C1
| false
|
CCC(C)(C)CC1CCCC(C)C1
|
C1=CCCCC1
| 200.263
| 48.7665
| 1.09078
| 3
| 1
| 25
| 69.96
|
CC(=C)CC(CO)C1=NNC(=N)S1
|
C=C(C)CC(CO)c1n[nH]c(=N)s1
| false
|
CCC(CC(C)C)C1CCC(C)C1
|
N=c1[nH]ncs1
| 199.279
| 51.5772
| 0.99277
| 4
| 3
| 26
| 72.76
|
CC12CS(=O)(=O)NC1CC=NN=C2
|
CC12C=NN=CCC1NS(=O)(=O)C2
| false
|
CC1(C)CC2CCCCCC2(C)C1
|
O=S1(=O)CC2C=NN=CCC2N1
| 201.251
| 50.4185
| -0.2454
| 4
| 1
| 24
| 70.89
|
CC(=C)CCCN(N)S(=O)(=O)CO
|
C=C(C)CCCN(N)S(=O)(=O)CO
| false
|
CCC(C)(C)C(C)CCCC(C)C
| 208.283
| 50.947
| -0.202
| 4
| 2
| 29
| 83.63
|
|
CC=CC1=CCC2(CNS2(=O)=O)O1
|
CC=CC1=CCC2(CNS2(=O)=O)O1
| true
|
CCCC1CCC2(CCC2(C)C)C1
|
O=S1(=O)NCC12CC=CO2
| 201.247
| 48.2525
| 0.496
| 3
| 1
| 24
| 55.4
|
OC1=CSC2=NC3CC=CC3ON12
|
OC1=CSC2=NC3CC=CC3ON12
| true
|
CC1CCC2CC3CCCC3CC12
|
C1=CC2ON3C=CSC3=NC2C1
| 196.231
| 49.9948
| 1.3904
| 5
| 1
| 21
| 45.06
|
CC1=NNCC(=C)C1=CNC(N)=S
|
C=C1CNN=C(C)C1=CNC(N)=S
| false
|
CC(C)CCC1C(C)CCCC1C
|
C=C1C=NNCC1=C
| 196.279
| 58.2558
| 0.2388
| 3
| 3
| 25
| 62.44
|
OCC12CC(C1)CNS(=O)(=O)C2O
|
O=S1(=O)NCC2CC(CO)(C2)C1O
| false
|
CCC12CC(CCC(C)(C)C1C)C2
|
O=S1(=O)CC2CC(CN1)C2
| 207.251
| 45.1721
| -1.3735
| 4
| 3
| 26
| 86.63
|
NCC(=C)CC1CCN(O1)C(N)=S
|
C=C(CN)CC1CCN(C(N)=S)O1
| false
|
CCC(C)CC1CCC(C(C)C)C1
|
C1CNOC1
| 201.295
| 55.7928
| 0.1409
| 3
| 2
| 28
| 64.51
|
CC1=C2N(O)S(=O)(=O)C(=O)C2=CC1
|
CC1=C2C(=CC1)C(=O)S(=O)(=O)N2O
| false
|
CC1CCC2C1C(C)C(C)(C)C2C
|
O=C1C2=CCC=C2NS1(=O)=O
| 201.203
| 42.9523
| 0.1517
| 4
| 1
| 20
| 74.68
|
NC(=S)N1NC(C2CC2)C2CCC12
|
NC(=S)N1NC(C2CC2)C2CCC21
| false
|
CC(C)C1CC(C2CC2)C2CCC12
|
C1CC1C1NNC2CCC21
| 197.307
| 54.7841
| 0.6074
| 2
| 2
| 28
| 41.29
|
CCC1C(C1C1=NC=NS1)N(C)C
|
CCC1C(c2ncns2)C1N(C)C
| false
|
CCC1C(C(C)C)C1C1CCCC1
|
c1nsc(C2CC2)n1
| 197.307
| 53.906
| 1.5917
| 4
| 0
| 28
| 29.02
|
CN1CC2CS(=O)(=O)N2C(=N)C1=O
|
CN1CC2CS(=O)(=O)N2C(=N)C1=O
| true
|
CC1CC2CC(C)(C)C2C(C)C1C
|
N=C1C(=O)NCC2CS(=O)(=O)N12
| 203.223
| 44.7775
| -1.55033
| 4
| 1
| 22
| 81.54
|
NC1CNC1C1=C(O)N=C(S1)C#C
|
C#Cc1nc(O)c(C2NCC2N)s1
| false
|
CCC1CC(C)C(C2CCC2C)C1
|
c1ncc(C2CCN2)s1
| 195.247
| 50.4329
| -0.1984
| 5
| 3
| 22
| 71.17
|
OC(CCC#C)C#CC1=CC=NS1
|
C#CCCC(O)C#Cc1ccns1
| false
|
CCCCC(C)CCC1CCCC1
|
c1cnsc1
| 191.255
| 53.0658
| 1.2689
| 3
| 1
| 22
| 33.12
|
CC(N)C(C)=CCC1=CSC(=O)O1
|
CC(=CCc1csc(=O)o1)C(C)N
| false
|
CC1CCC(CCC(C)C(C)C)C1
|
O=c1occs1
| 199.275
| 53.9654
| 1.5373
| 4
| 1
| 26
| 56.23
|
CCN(C(=S)NC)C(NC)=NC=O
|
CCN(C(=S)NC)C(=NC=O)NC
| false
|
CCCC(CC)C(CC)C(C)CC
| 202.283
| 56.5964
| -0.4556
| 2
| 2
| 27
| 56.73
|
|
O=CC1CC2=CS(=O)(=O)CC2CN1
|
O=CC1CC2=CS(=O)(=O)CC2CN1
| true
|
CCC1CCC2CC(C)(C)CC2C1
|
O=S1(=O)C=C2CCNCC2C1
| 201.247
| 47.8315
| -0.5243
| 4
| 1
| 24
| 63.24
|
O=CN1C2C3OC(C=C3)C1S2(=O)=O
|
O=CN1C2C3C=CC(O3)C1S2(=O)=O
| false
|
CCC1C2C3CCC(C3)C1C2(C)C
|
O=S1(=O)C2NC1C1C=CC2O1
| 201.203
| 42.1998
| -1.1374
| 4
| 0
| 20
| 63.68
|
NC(=S)N(O)C1CC1C(=O)NC=C
|
C=CNC(=O)C1CC1N(O)C(N)=S
| false
|
CCCC(C)C1CC1C(C)C(C)C
|
C1CC1
| 201.251
| 50.6456
| -0.4306
| 3
| 3
| 24
| 78.59
|
CC12CC(C1)CCC1=C2C(Cl)=CN1
|
CC12CC(CCc3[nH]cc(Cl)c31)C2
| false
|
CC1CCC2CCC3CC(C)(C3)C12
|
c1cc2c([nH]1)CCC1CC2C1
| 195.693
| 54.1997
| 3.282
| 0
| 1
| 27
| 15.79
|
C=C(N1CCCC1=O)C1=NN=NS1
|
C=C(c1nnns1)N1CCCC1=O
| false
|
CC1CCCC1C(C)C1CCCC1
|
C=C(c1nnns1)N1CCCC1=O
| 196.235
| 47.685
| 0.5262
| 5
| 0
| 21
| 58.98
|
NS(=O)(=O)C12CC1C(=O)N1CC1C2
|
NS(=O)(=O)C12CC3CN3C(=O)C1C2
| false
|
CC1C2CC2CC2(C(C)(C)C)CC12
|
O=C1C2CC2CC2CN12
| 202.235
| 44.0632
| -1.3519
| 3
| 1
| 23
| 80.24
|
CC1=C(C)C2=C(OC=C2NC=O)S1
|
Cc1sc2occ(NC=O)c2c1C
| false
|
CCCC1CCC2CC(C)C(C)C12
|
c1cc2ccsc2o1
| 195.243
| 53.2517
| 2.67944
| 3
| 1
| 22
| 42.24
|
CC(=O)N1OCC2=C(C=CS2)C1=O
|
CC(=O)N1OCc2sccc2C1=O
| false
|
CC(C)C1CCC2CCCC2C1C
|
O=C1NOCc2sccc21
| 197.215
| 45.9585
| 1.182
| 4
| 0
| 20
| 46.61
|
OC1CS(=O)(=O)NN2CCC3CC123
|
O=S1(=O)CC(O)C23CC2CCN3N1
| false
|
CC1CC(C)(C)CC2CCC3CC123
|
O=S1(=O)CCC23CC2CCN3N1
| 204.251
| 45.0903
| -1.3403
| 4
| 2
| 25
| 69.64
|
COC(=CCO)C1=COS(=O)(=O)C1
|
COC(=CCO)C1=COS(=O)(=O)C1
| true
|
CCCC(CC)C1CCC(C)(C)C1
|
O=S1(=O)CC=CO1
| 206.219
| 45.1326
| -0.2471
| 5
| 1
| 23
| 72.83
|
CONC(=S)NCC(C)OC(C)=O
|
CONC(=S)NCC(C)OC(C)=O
| true
|
CCCC(C)CCC(C)CC(C)C
| 206.267
| 51.9734
| -0.0365
| 4
| 2
| 27
| 59.59
|
|
CC12ONC(=O)C1(C)C2S(N)(=O)=O
|
CC12ONC(=O)C1(C)C2S(N)(=O)=O
| true
|
CC1CCC2(C)C(C(C)(C)C)C12C
|
O=C1NOC2CC12
| 206.223
| 42.6349
| -1.5165
| 4
| 2
| 23
| 98.49
|
CCC1=C2CNC(=S)N(O)C2=CC1
|
CCC1=C2CNC(=S)N(O)C2=CC1
| true
|
CCC1CCC2C(C)C(C)CCC12
|
S=C1NCC2=CCC=C2N1
| 196.275
| 54.2432
| 1.5599
| 2
| 2
| 25
| 35.5
|
CC1CC2(CN2)C(=O)C1S(C)(=O)=O
|
CC1CC2(CN2)C(=O)C1S(C)(=O)=O
| true
|
CC1CC2(CC2)C(C)C1C(C)(C)C
|
O=C1CCCC12CN2
| 203.263
| 48.1535
| -0.6495
| 4
| 1
| 26
| 73.15
|
CC1CC(C)(C)N(NC=N1)C(N)=S
|
CC1CC(C)(C)N(C(N)=S)NC=N1
| false
|
CC1CCCC(C(C)C)C(C)(C)C1
|
C1=NCCCNN1
| 200.311
| 58.4101
| 0.6357
| 3
| 2
| 29
| 53.65
|
CN=C1N=C(C=NS1(=O)=O)C(C)=O
|
CN=C1N=C(C(C)=O)C=NS1(=O)=O
| false
|
CCC1CC(C(C)C)CCC1(C)C
|
N=C1N=CC=NS1(=O)=O
| 201.207
| 48.8868
| -0.5836
| 4
| 0
| 20
| 88.29
|
O=CC1C=C2CCC3OC23S1(=O)=O
|
O=CC1C=C2CCC3OC23S1(=O)=O
| true
|
CCC1CC2CCC3CC23C1(C)C
|
O=S1(=O)CC=C2CCC3OC231
| 200.215
| 43.6928
| -0.2024
| 4
| 0
| 21
| 63.74
|
C=CC(N(C=N)C=O)C1=CN=CS1
|
C=CC(c1cncs1)N(C=N)C=O
| false
|
CCC(CC)C(CC)C1CCCC1
|
c1cscn1
| 195.247
| 51.7387
| 1.43567
| 4
| 1
| 22
| 57.05
|
COC1CC(C)(C1)N1N=NSC1=O
|
COC1CC(C)(n2nnsc2=O)C1
| false
|
CCC1CC(C)(C2CCCC2C)C1
|
O=c1snnn1C1CCC1
| 201.251
| 47.848
| 0.2238
| 6
| 0
| 24
| 57.01
|
CC1=NC=C(NS(C)(=O)=O)C=C1Cl
|
Cc1ncc(NS(C)(=O)=O)cc1Cl
| false
|
CC1CCC(CC(C)(C)C)CC1C
|
c1ccncc1
| 220.681
| 52.4505
| 1.41492
| 3
| 1
| 22
| 59.06
|
C=C1C2C3CC(O3)C2CCS1(=O)=O
|
C=C1C2C3CC(O3)C2CCS1(=O)=O
| true
|
CC1C2C3CC(C3)C2CCC1(C)C
|
C=C1C2C3CC(O3)C2CCS1(=O)=O
| 200.259
| 47.8018
| 0.7221
| 3
| 0
| 25
| 43.37
|
CNC(=S)N1CC2(CN)NCC2O1
|
CNC(=S)N1CC2(CN)NCC2O1
| true
|
CCC(C)C1CC2CCC2(CC)C1
|
C1NOC2CNC12
| 202.283
| 53.0248
| -1.5928
| 4
| 3
| 27
| 62.55
|
NCCC(C=C)C1=C(Cl)C(N)=CN1
|
C=CC(CCN)c1[nH]cc(N)c1Cl
| false
|
CCCC(CC)C1CCC(C)C1C
|
c1cc[nH]c1
| 199.685
| 56.8245
| 1.8687
| 2
| 3
| 27
| 67.83
|
CN(C)C1C(N)C1N1SC(=O)N=C1
|
CN(C)C1C(N)C1n1cnc(=O)s1
| false
|
CC1CCC(C2C(C)C2C(C)C)C1
|
O=c1ncn(C2CC2)s1
| 200.267
| 50.8614
| -0.883
| 6
| 1
| 25
| 64.15
|
ClC1=CN(C=C1Cl)C(=N)C(=O)C#N
|
N#CC(=O)C(=N)n1cc(Cl)c(Cl)c1
| false
|
CCC(C)C(C)C1CC(C)C(C)C1
|
c1cc[nH]c1
| 216.027
| 48.1967
| 1.71295
| 4
| 1
| 16
| 69.64
|
COC(=C)C1=NCCN1NC(N)=S
|
C=C(OC)C1=NCCN1NC(N)=S
| false
|
CCC(C)C1CCCC1CC(C)C
|
C1=NCCN1
| 200.267
| 55.0781
| -0.3912
| 4
| 2
| 25
| 62.88
|
CC(C(C)C1=C(O)C=CS1)C1CN1
|
CC(c1sccc1O)C(C)C1CN1
| false
|
CC1CCCC1C(C)C(C)C1CC1
|
c1csc(CCC2CN2)c1
| 197.303
| 55.3535
| 2.1651
| 3
| 2
| 28
| 42.17
|
CC(OC=CC=NN)C1=CC=CS1
|
CC(OC=CC=NN)c1cccs1
| false
|
CCCCCCC(C)C1CCCC1
|
c1ccsc1
| 196.275
| 55.6384
| 2.2839
| 4
| 1
| 25
| 47.61
|
CC1(O)C=NN=COC(=C)S1(=O)=O
|
C=C1OC=NN=CC(C)(O)S1(=O)=O
| false
|
CC1CCCCCC(C)(C)C1(C)C
|
C=C1OC=NN=CCS1(=O)=O
| 204.207
| 46.7526
| -0.3748
| 6
| 1
| 21
| 88.32
|
CC1NC1CC1=C(CO)SC(=O)S1
|
CC1NC1Cc1sc(=O)sc1CO
| false
|
CCC1CC(C)CC1CC1CC1C
|
O=c1scc(CC2CN2)s1
| 217.315
| 54.4785
| 0.5649
| 5
| 2
| 24
| 59.24
|
COC1=C(O)N=C(N1)S(=O)(=O)C=C
|
C=CS(=O)(=O)c1nc(O)c(OC)[nH]1
| false
|
CCC1CC(C(C)(C)CC)CC1C
|
c1c[nH]cn1
| 204.207
| 44.1873
| 0.0411
| 5
| 2
| 21
| 92.28
|
CC(N)C(CCN)C1=CC(=O)SN1
|
CC(N)C(CCN)c1cc(=O)s[nH]1
| false
|
CCCC(C(C)C)C1CCC(C)C1
|
O=c1cc[nH]s1
| 201.295
| 55.0015
| 0.216
| 4
| 3
| 28
| 84.9
|
CCC(=C)C1=CCC2=C1SN=C2N
|
C=C(CC)C1=CCc2c(N)nsc21
| false
|
CCC(C)C1CCC2C(C)CCC12
|
C1=Cc2sncc2C1
| 192.287
| 57.6384
| 2.631
| 3
| 1
| 25
| 38.91
|
CC(C)=CC1C2CC1S(=O)(=O)C2O
|
CC(C)=CC1C2CC1S(=O)(=O)C2O
| true
|
CC(C)CC1C2CC1C(C)(C)C2C
|
O=S1(=O)CC2CC1C2
| 202.275
| 49.7426
| 0.7041
| 3
| 1
| 27
| 54.37
|
CC1NC(C=C1)=NOC1=NSC=N1
|
CC1C=CC(=NOc2ncsn2)N1
| false
|
CC1CCC(CCC2CCCC2)C1
|
C1=CC(=NOc2ncsn2)NC1
| 196.235
| 49.7097
| 0.7783
| 5
| 1
| 21
| 59.4
|
CC(CN)CCC(=N)NC(=S)NO
|
CC(CN)CCC(=N)NC(=S)NO
| true
|
CCC(C)CCC(C)CC(C)CC
| 204.299
| 55.835
| 0.19197
| 4
| 5
| 29
| 94.16
|
|
NCC1C(N)C2OS(=O)(=O)C(N)C12
|
NCC1C(N)C2OS(=O)(=O)C(N)C12
| true
|
CCC1C(C)C2CC(C)(C)C(C)C12
|
O=S1(=O)CC2CCC2O1
| 207.255
| 45.778
| -2.4682
| 6
| 3
| 26
| 121.43
|
C=C1OC2OCS(=O)(=O)C3C2CC13
|
C=C1OC2OCS(=O)(=O)C3C1CC23
| false
|
CC1CC2CCC(C)(C)C3C1CC23
|
C=C1OC2OCS(=O)(=O)C3C1CC23
| 202.231
| 44.2698
| 0.2636
| 4
| 0
| 23
| 52.6
|
CNC1=CS(=O)(=O)C(=C)C2CC12C
|
C=C1C2CC2(C)C(NC)=CS1(=O)=O
| false
|
CCC1CC(C)(C)C(C)C2CC12C
|
C=C1C2CC2C=CS1(=O)=O
| 199.275
| 51.4165
| 1.0155
| 3
| 1
| 26
| 46.17
|
NC1C(=C)CN=CN(N=C)S1(=O)=O
|
C=NN1C=NCC(=C)C(N)S1(=O)=O
| false
|
CCC1CCCC(C)C(C)C1(C)C
|
C=C1CN=CNS(=O)(=O)C1
| 202.239
| 50.7822
| -0.8833
| 5
| 1
| 23
| 88.12
|
NC1C2CCC1C1(CNS1(=O)=O)N2
|
NC1C2CCC1C1(CNS1(=O)=O)N2
| true
|
CC1C2CCC1C1(CCC1(C)C)C2
|
O=S1(=O)NCC12NC1CCC2C1
| 203.267
| 47.2766
| -1.6752
| 4
| 3
| 26
| 84.22
|
CC1COCS(=O)(=O)C(=CN1)C#N
|
CC1COCS(=O)(=O)C(C#N)=CN1
| false
|
CCC1CCC(C)CCCC1(C)C
|
O=S1(=O)C=CNCCOC1
| 202.235
| 46.0325
| -0.26802
| 5
| 1
| 23
| 79.19
|
ON=C(C=C)C1=C(NC=O)SC=C1
|
C=CC(=NO)c1ccsc1NC=O
| false
|
CCCC1CCCC1C(CC)CC
|
c1ccsc1
| 196.231
| 52.5262
| 1.6807
| 4
| 2
| 21
| 61.69
|
CCC=C1NS(=O)(=O)NC(=O)C=C1
|
CCC=C1C=CC(=O)NS(=O)(=O)N1
| false
|
CCCC1CCC(C)CC(C)(C)C1
|
C=C1C=CC(=O)NS(=O)(=O)N1
| 202.235
| 47.7122
| -0.1993
| 3
| 2
| 23
| 75.27
|
CN=C(C)N1C(C)C=CN(N)C1=S
|
CN=C(C)N1C(=S)N(N)C=CC1C
| false
|
CCC(C)C1C(C)CCC(C)C1C
|
S=C1NC=CCN1
| 198.295
| 58.0984
| 0.713
| 3
| 1
| 27
| 44.86
|
CN(C)C(=S)NC1(CC1C#C)C=C
|
C#CC1CC1(C=C)NC(=S)N(C)C
| false
|
CCC1CC1(CC)CC(C)C(C)C
|
C1CC1
| 194.303
| 59.2887
| 1.0004
| 1
| 1
| 27
| 15.27
|
CCOCC(C)=NNC(=S)N(C)O
|
CCOCC(C)=NNC(=S)N(C)O
| true
|
CCCCC(C)CCC(C)C(C)C
| 205.283
| 54.8852
| 0.5943
| 4
| 2
| 28
| 57.09
|
|
O=S1(=O)NC2CC34COC(C2O3)C14
|
O=S1(=O)NC2CC34COC(C2O3)C41
| false
|
CC1(C)CC2CC34CCC(C2C3)C14
|
O=S1(=O)NC2CC34COC(C2O3)C41
| 203.219
| 41.5925
| -1.4033
| 4
| 1
| 22
| 64.63
|
C=CCS(=O)(=O)OCCN1CCC1
|
C=CCS(=O)(=O)OCCN1CCC1
| true
|
CCCC(C)(C)CCCC1CCC1
|
C1CNC1
| 205.279
| 50.9928
| 0.2245
| 4
| 0
| 28
| 46.61
|
CCS(=O)(=O)C1CC2ONC(=O)C12
|
CCS(=O)(=O)C1CC2ONC(=O)C21
| false
|
CCC(C)(C)C1CC2CCC(C)C21
|
O=C1NOC2CCC12
| 205.235
| 44.3715
| -0.7604
| 4
| 1
| 24
| 72.47
|
S=C1NCC(N1)=NCC1(CC1)C#N
|
N#CC1(CN=C2CNC(=S)N2)CC1
| false
|
CCC1(CCC2CCC(C)C2)CC1
|
S=C1NCC(=NCC2CC2)N1
| 194.263
| 53.3184
| 0.16638
| 3
| 2
| 23
| 60.21
|
CC1COC1C1=CC=C(S1)C=CO
|
CC1COC1c1ccc(C=CO)s1
| false
|
CCCC1CCC(C2CCC2C)C1
|
c1csc(C2CCO2)c1
| 196.271
| 53.8388
| 2.9842
| 3
| 1
| 25
| 29.46
|
CN1C2C=CCCCC2=CNC1=S
|
CN1C(=S)NC=C2CCCC=CC21
| false
|
CC1CCC2CCCCCC2C1C
|
S=C1NC=C2CCCC=CC2N1
| 194.303
| 58.3587
| 1.7989
| 1
| 1
| 27
| 15.27
|
CCC1(CN)CS(=O)(=O)OCCN1
|
CCC1(CN)CS(=O)(=O)OCCN1
| true
|
CCC1(CC)CCCCC(C)(C)C1
|
O=S1(=O)CCNCCO1
| 208.283
| 49.8179
| -0.9565
| 5
| 2
| 29
| 81.42
|
CCC1CN=C(N1)OS(=O)(=O)CC
|
CCC1CN=C(OS(=O)(=O)CC)N1
| false
|
CCC1CCC(CC(C)(C)CC)C1
|
C1=NCCN1
| 206.267
| 50.0625
| 0.0905
| 5
| 1
| 27
| 67.76
|
CCN1C=CC(NS(=O)(=O)NC)=N1
|
CCn1ccc(NS(=O)(=O)NC)n1
| false
|
CCC1CCC(CC(C)(C)CC)C1
|
c1cn[nH]c1
| 204.255
| 49.5032
| -0.2209
| 4
| 2
| 25
| 76.02
|
NS(=O)(=O)C1CN2CC3C=CC2C13
|
NS(=O)(=O)C1CN2CC3C=CC2C31
| false
|
CC(C)(C)C1CC2CC3CCC2C31
|
C1=CC2C3CCN2CC13
| 200.263
| 48.3762
| -0.8565
| 3
| 1
| 25
| 63.4
|
CNC1=C(C)C(=CS1)C1=NN=CS1
|
CNc1scc(-c2nncs2)c1C
| false
|
CCC1CCC(C2CCCC2)C1C
|
c1cc(-c2nncs2)cs1
| 211.315
| 57.5057
| 2.61672
| 5
| 1
| 22
| 37.81
|
CC1(C)CS(=O)(=O)C(C=C)=CC1=O
|
C=CC1=CC(=O)C(C)(C)CS1(=O)=O
| false
|
CCC1CC(C)C(C)(C)CC1(C)C
|
O=C1C=CS(=O)(=O)CC1
| 200.259
| 50.8548
| 1.08
| 3
| 0
| 25
| 51.21
|
CC1(NN=CC1S(C)(=O)=O)C1CN1
|
CC1(C2CN2)NN=CC1S(C)(=O)=O
| false
|
CC(C)(C)C1CCCC1(C)C1CC1
|
C1=NNC(C2CN2)C1
| 203.267
| 50.4552
| -1.2809
| 5
| 2
| 26
| 80.47
|
CCOC1=C(C=CC)C(=O)SN1N
|
CC=Cc1c(OCC)n(N)sc1=O
| false
|
CCCC1C(C)CC(C)C1CCC
|
O=c1cc[nH]s1
| 200.263
| 54.6064
| 1.0554
| 5
| 1
| 25
| 57.25
|
CC1=C2N3C4CC4CC3(C)C2=NS1
|
Cc1snc2c1N1C3CC3CC21C
| false
|
CC1CCC2C1C1C3CC3CC21C
|
c1snc2c1N1C2CC2CC21
| 192.287
| 53.194
| 2.27892
| 3
| 0
| 25
| 16.13
|
CC12CN1C(=S)NC1CCCOC21
|
CC12CN1C(=S)NC1CCCOC12
| false
|
CC1CC2CCCCC2C2(C)CC12
|
S=C1NC2CCCOC2C2CN12
| 198.291
| 53.6067
| 0.4964
| 2
| 1
| 27
| 24.27
|
CNC(C)(C=C)C1=NSN=C1CO
|
C=CC(C)(NC)c1nsnc1CO
| false
|
CCC1CCCC1C(C)(CC)CC
|
c1cnsn1
| 199.279
| 52.4405
| 0.651
| 5
| 2
| 26
| 58.04
|
ON1CC(C=O)=CCS(=O)(=O)C1=N
|
N=C1N(O)CC(C=O)=CCS1(=O)=O
| false
|
CCC1CCC(C)(C)C(C)C(C)C1
|
N=C1NCC=CCS1(=O)=O
| 204.207
| 44.153
| -0.83393
| 5
| 2
| 21
| 98.53
|
NN=C1OC(=C)CN=C2SNC=C12
|
C=C1CN=C2SNC=C2C(=NN)O1
| false
|
CCC1CC(C)CCC2CCCC21
|
C=C1CN=C2SNC=C2C(=N)O1
| 196.235
| 52.9591
| 0.3363
| 6
| 2
| 21
| 72
|
CC#CCN(C=N)C1=NSC(C)=N1
|
CC#CCN(C=N)c1nsc(C)n1
| false
|
CCCCC(CC)C1CCC(C)C1
|
c1ncsn1
| 194.263
| 54.2257
| 1.28329
| 4
| 1
| 23
| 52.87
|
CC#CC1=CC(OC=O)=C(Cl)C=N1
|
CC#Cc1cc(OC=O)c(Cl)cn1
| false
|
CCCC1CCC(C)C(CCC)C1
|
c1ccncc1
| 195.605
| 48.491
| 1.6416
| 3
| 0
| 19
| 39.19
|
CN=C1NC(C)=C(CC2OC2C)S1
|
CN=c1[nH]c(C)c(CC2OC2C)s1
| false
|
CCC1CC(C)C(CC2CC2C)C1
|
N=c1[nH]cc(CC2CO2)s1
| 198.291
| 52.9327
| 1.24492
| 3
| 1
| 27
| 40.68
|
ON1C(CC2CCCO2)CNC1=S
|
ON1C(=S)NCC1CC1CCCO1
| false
|
CC1CCC(CC2CCCC2)C1C
|
S=C1NCC(CC2CCCO2)N1
| 202.279
| 51.6052
| 0.5034
| 3
| 2
| 27
| 44.73
|
NC1C23NC(=S)N(C=N)C12CC=C3
|
N=CN1C(=S)NC23C=CCC12C3N
| false
|
CCC1C(C)CC23CCCC12C3C
|
S=C1NC23C=CCC2(C3)N1
| 194.263
| 53.5508
| -0.43803
| 3
| 3
| 23
| 65.14
|
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