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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(NC1C=CC2OC12)C(=S)NO
|
CN(NC1C=CC2OC12)C(=S)NO
| true
|
CCC(C)C(C)CC1CCC2CC12
|
C1=CC2OC2C1
| 201.251
| 50.0079
| -0.6077
| 4
| 3
| 24
| 60.06
|
CC(=O)NN1CC(N=C1)S(O)(=O)=O
|
CC(=O)NN1C=NC(S(=O)(=O)O)C1
| false
|
CC(C)CC1CCC(C(C)(C)C)C1
|
C1=NCCN1
| 207.211
| 44.3513
| -1.4047
| 5
| 2
| 22
| 99.07
|
CN(C)N(C=C)S(=O)(=O)CC1CC1
|
C=CN(N(C)C)S(=O)(=O)CC1CC1
| false
|
CCC(C(C)C)C(C)(C)CC1CC1
|
C1CC1
| 204.295
| 52.2338
| 0.6483
| 3
| 0
| 29
| 40.62
|
CC1=C2N(C=O)C(=N)C(=O)C2=NS1
|
Cc1snc2c1N(C=O)C(=N)C2=O
| false
|
CCC1C(C)C(C)C2CCC(C)C12
|
N=C1Nc2csnc2C1=O
| 195.203
| 47.4512
| 0.58789
| 5
| 1
| 18
| 74.12
|
O=CNCC1=CN=CC2=C1C=NS2
|
O=CNCc1cncc2sncc12
| false
|
CCCCC1CCCC2CCCC12
|
c1cc2cnsc2cn1
| 193.231
| 50.3187
| 0.9373
| 4
| 1
| 20
| 54.88
|
CONC(=O)C(C)(C)C1=CSN=N1
|
CONC(=O)C(C)(C)c1csnn1
| false
|
CCCC(C)C(C)(C)C1CCCC1
|
c1csnn1
| 201.251
| 48.0867
| 0.4933
| 5
| 1
| 24
| 64.11
|
CC1(CC11CC2=NSC=C2N1)C#N
|
CC1(C#N)CC12Cc1nscc1N2
| false
|
CCC1(C)CC12CC1CCCC1C2
|
c1snc2c1NC1(CC1)C2
| 191.259
| 50.5087
| 1.78348
| 4
| 1
| 22
| 48.71
|
CCC1=C(Cl)C(N(C)C=N)=C(O)O1
|
CCc1oc(O)c(N(C)C=N)c1Cl
| false
|
CCC(C)C1C(C)CC(CC)C1C
|
c1ccoc1
| 202.641
| 51.9475
| 2.24427
| 3
| 2
| 24
| 60.46
|
CN(C)C(=CC#N)N=C1NSC=N1
|
CN(C)C(=CC#N)N=c1ncs[nH]1
| false
|
CCCC(CC1CCCC1)C(C)C
|
N=c1ncs[nH]1
| 195.251
| 49.4107
| 0.29848
| 5
| 1
| 22
| 68.07
|
CCN1CS(=O)(=O)C=CC(=O)N1C
|
CCN1CS(=O)(=O)C=CC(=O)N1C
| true
|
CCC1CC(C)(C)CCC(C)C1C
|
O=C1C=CS(=O)(=O)CNN1
| 204.251
| 48.0768
| -0.4187
| 4
| 0
| 25
| 57.69
|
CNN1C(=O)CCC(=C)NS1(=O)=O
|
C=C1CCC(=O)N(NC)S(=O)(=O)N1
| false
|
CCC1C(C)CCC(C)CC1(C)C
|
C=C1CCC(=O)NS(=O)(=O)N1
| 205.239
| 46.3352
| -0.9087
| 4
| 2
| 24
| 78.51
|
OCC1C=CCOC11COS1(=O)=O
|
O=S1(=O)OCC12OCC=CC2CO
| false
|
CCC1CCCCC12CCC2(C)C
|
O=S1(=O)OCC12CC=CCO2
| 206.219
| 43.2706
| -0.7624
| 5
| 1
| 23
| 72.83
|
O=CC1=C2CNN=C2N2SC=CN12
|
O=CC1=C2CNN=C2N2SC=CN12
| true
|
CCC1C2CCCC2C2CCCC12
|
C1=CN2C=C3CNN=C3N2S1
| 194.219
| 48.9367
| 0.0217
| 6
| 1
| 19
| 47.94
|
C=CCCN(NC=N)C1=NSC=C1
|
C=CCCN(NC=N)c1ccsn1
| false
|
CCCCC(CCC)C1CCCC1
|
c1cnsc1
| 196.279
| 56.1934
| 1.63727
| 4
| 2
| 25
| 52.01
|
NN1C(=S)NC2CCC3(CC3)N=C12
|
NN1C(=S)NC2CCC3(CC3)N=C21
| false
|
CC1CC2CCC3(CC3)CC2C1C
|
S=C1NC2=NC3(CCC2N1)CC3
| 196.279
| 54.1821
| 0.1437
| 3
| 2
| 25
| 53.65
|
CC(O)(CC=O)C(NC(N)=S)C#C
|
C#CC(NC(N)=S)C(C)(O)CC=O
| false
|
CCCC(C)(C)C(CC)CC(C)C
| 200.263
| 53.8469
| -0.8386
| 3
| 3
| 25
| 75.35
|
|
CC1CC#CC(=O)NNC(=S)N1O
|
CC1CC#CC(=O)NNC(=S)N1O
| true
|
CC1CCCC(C)C(C)C(C)CC1
|
O=C1C#CCCNC(=S)NN1
| 199.235
| 49.3569
| -0.6211
| 3
| 3
| 22
| 64.6
|
CC(N)C1=C(CC(C)=C)SN=C1C
|
C=C(C)Cc1snc(C)c1C(C)N
| false
|
CC(C)CC1CCC(C)C1C(C)C
|
c1cnsc1
| 196.319
| 57.9714
| 2.58982
| 3
| 1
| 29
| 38.91
|
CCC1=C2OCC(N)=C2S(=O)(=O)O1
|
CCC1=C2OCC(N)=C2S(=O)(=O)O1
| true
|
CCC1CC(C)(C)C2C(C)CCC12
|
O=S1(=O)OC=C2OCC=C21
| 203.219
| 44.4872
| 0.1685
| 5
| 1
| 22
| 78.62
|
C1C2CC=CCC3=C(N=NS3)C1O2
|
C1=CCC2CC(O2)c2nnsc2C1
| false
|
C1CCC2CCCC2C2CC(C1)C2
|
C1=CCC2CC(O2)c2nnsc2C1
| 194.259
| 49.601
| 1.8705
| 4
| 0
| 23
| 35.01
|
COC1=NS(=O)(=O)C(CO)=C1C#C
|
C#CC1=C(CO)S(=O)(=O)N=C1OC
| false
|
CCC1CC(C)(C)C(CC)C1CC
|
O=S1(=O)C=CC=N1
| 201.203
| 46.3086
| -0.7457
| 4
| 1
| 20
| 75.96
|
CNC(C)C#CC1=C(O)C(C)=NS1
|
CNC(C)C#Cc1snc(C)c1O
| false
|
CCC(C)CCC1CCC(C)C1C
|
c1cnsc1
| 196.275
| 53.9155
| 1.11652
| 4
| 2
| 25
| 45.15
|
COC1=C2C(C(N)C2=NS1)C(C)=C
|
C=C(C)C1c2c(nsc2OC)C1N
| false
|
CCC1CCC2C(C)C(C(C)C)C12
|
c1snc2c1CC2
| 196.275
| 53.1494
| 1.8248
| 4
| 1
| 25
| 48.14
|
NC1C2CC(CC3=C1C(N)=CS3)N2
|
Nc1csc2c1C(N)C1CC(C2)N1
| false
|
CC1CCC2CC3CC(C3)C(C)C12
|
c1cc2c(s1)CC1CC(C2)N1
| 195.291
| 54.6925
| 0.6167
| 4
| 3
| 26
| 64.07
|
CCC1NC2CC1(C)OCS2(=O)=O
|
CCC1NC2CC1(C)OCS2(=O)=O
| true
|
CCC1CC2CC1(C)CCC2(C)C
|
O=S1(=O)COC2CNC1C2
| 205.279
| 48.8965
| 0.2456
| 4
| 1
| 28
| 55.4
|
S=C1NCC2COC=COCC2N1
|
S=C1NCC2COC=COCC2N1
| true
|
CC1CCC2CCCCCCC2C1
|
S=C1NCC2COC=COCC2N1
| 200.263
| 52.0584
| -0.0331
| 3
| 2
| 25
| 42.52
|
CC12CN(N=CCC1O2)C(=S)NO
|
CC12CN(C(=S)NO)N=CCC1O2
| false
|
CCC(C)C1CCCC2CC2(C)C1
|
C1=NNCC2OC2C1
| 201.251
| 50.6132
| 0.0991
| 4
| 2
| 24
| 60.39
|
CN1NC(C=CNC=N)=C(Cl)C1=O
|
Cn1[nH]c(C=CNC=N)c(Cl)c1=O
| false
|
CCCCCC1CC(C)C(C)C1C
|
O=c1cc[nH][nH]1
| 200.629
| 51.9971
| 0.53417
| 3
| 3
| 22
| 73.67
|
NN=CC1=C(SC=C1)C1=CSC=N1
|
NN=Cc1ccsc1-c1cscn1
| false
|
CCCC1CCCC1C1CCCC1
|
c1csc(-c2cscn2)c1
| 209.299
| 57.2084
| 2.1642
| 5
| 1
| 20
| 51.27
|
OC(=O)C(=O)C1=NSC2=C1CCC2
|
O=C(O)C(=O)c1nsc2c1CCC2
| false
|
CC(C)C(C)C1CCC2CCCC21
|
c1nsc2c1CCC2
| 197.215
| 46.1053
| 0.8991
| 4
| 1
| 20
| 67.26
|
C=CC1=CSC(=O)N1C(=N)C1CO1
|
C=Cc1csc(=O)n1C(=N)C1CO1
| false
|
CCC1CCC(C)C1C(C)C1CC1
|
N=C(C1CO1)n1ccsc1=O
| 196.231
| 51.5347
| 0.77697
| 5
| 1
| 21
| 58.38
|
CC1=NSC=C1CC1CN1CC#C
|
C#CCN1CC1Cc1csnc1C
| false
|
CCCC1CC1CC1CCCC1C
|
c1nscc1CC1CN1
| 192.287
| 54.749
| 1.31142
| 3
| 0
| 25
| 15.9
|
CC1(C)CN(CC1=C)S(=O)(=O)C#N
|
C=C1CN(S(=O)(=O)C#N)CC1(C)C
| false
|
CCC(C)(C)C1CC(C)C(C)(C)C1
|
C=C1CCNC1
| 200.263
| 49.0268
| 0.69528
| 3
| 0
| 25
| 61.17
|
C=CC1CC2CC1N(N=C)S2(=O)=O
|
C=CC1CC2CC1N(N=C)S2(=O)=O
| true
|
CCC1CC2CC1C(CC)C2(C)C
|
O=S1(=O)NC2CCC1C2
| 200.263
| 50.8048
| 0.5806
| 3
| 0
| 25
| 49.74
|
CCC(C)=CCN1CCCNC1=S
|
CCC(C)=CCN1CCCNC1=S
| true
|
CCC(C)CCC1CCCCC1C
|
S=C1NCCCN1
| 198.335
| 60.8387
| 1.9229
| 1
| 1
| 31
| 15.27
|
CC1NC(=S)N2C3CC(C)(C3)CC12
|
CC1NC(=S)N2C3CC(C)(C3)CC12
| true
|
CC1CC(C)C2C3CC(C)(C3)CC12
|
S=C1NCC2CC3CC(C3)N12
| 196.319
| 56.5687
| 1.506
| 1
| 1
| 29
| 15.27
|
CC1NN(C)S(=O)(=O)N2C=NC=C12
|
CC1NN(C)S(=O)(=O)n2cncc21
| false
|
CC1CC(C)C(C)(C)C2CCCC12
|
O=S1(=O)NNCc2cncn21
| 202.239
| 45.8585
| -0.513
| 5
| 1
| 23
| 67.23
|
NC1=CC2=C(OCC2O)C(O)=C1Cl
|
Nc1cc2c(c(O)c1Cl)OCC2O
| false
|
CC1CC2C(C)CCC2C(C)C1C
|
c1ccc2c(c1)CCO2
| 201.609
| 47.984
| 1.0536
| 4
| 3
| 21
| 75.71
|
CCC=CC(=N)N1SC(=O)C(O)=C1
|
CCC=CC(=N)n1cc(O)c(=O)s1
| false
|
CCCCC(C)C1CC(C)C(C)C1
|
O=c1cc[nH]s1
| 198.247
| 52.7995
| 1.40697
| 5
| 2
| 23
| 66.08
|
CC1(CCCC(N)C1)S(=O)(=O)NO
|
CC1(S(=O)(=O)NO)CCCC(N)C1
| false
|
CCC(C)(C)C1(C)CCCC(C)C1
|
C1CCCCC1
| 208.283
| 48.6904
| -0.045
| 4
| 3
| 29
| 92.42
|
CC(=O)N1NC2=C(OC=C1)SN=C2
|
CC(=O)n1ccoc2sncc2[nH]1
| false
|
CC(C)C1CCCC2CCCC2C1
|
c1coc2sncc2[nH][nH]1
| 197.219
| 48.1552
| 1.8034
| 5
| 1
| 20
| 63.82
|
CC(C)(C)N1NC(=S)NN=CC=C1
|
CC(C)(C)n1cccn[nH]c(=S)[nH]1
| false
|
CC1CCCCCC(C(C)(C)C)C1
|
S=c1[nH]nccc[nH][nH]1
| 198.295
| 54.3864
| 2.14819
| 3
| 2
| 27
| 49.4
|
ClC1=C(OC=C1)C1C2CNC1C=C2
|
Clc1ccoc1C1C2C=CC1NC2
| false
|
CC1CCCC1C1C2CCC1CC2
|
C1=CC2NCC1C2c1ccco1
| 195.649
| 50.8797
| 2.1744
| 2
| 1
| 23
| 25.17
|
CN(C(N)=S)C1(COC1C=C)C=C
|
C=CC1OCC1(C=C)N(C)C(N)=S
| false
|
CCC1CCC1(CC)C(C)C(C)C
|
C1COC1
| 198.291
| 57.4134
| 0.6714
| 2
| 1
| 27
| 38.49
|
CCCC(=C)C1=CC=C(S1)C#CC
|
C=C(CCC)c1ccc(C#CC)s1
| false
|
CCCC1CCC(C(C)CCC)C1
|
c1ccsc1
| 190.311
| 60.813
| 3.9328
| 1
| 0
| 27
| 0
|
CNC(C(C)O)C1=C(Cl)C(O)=CN1
|
CNC(c1[nH]cc(O)c1Cl)C(C)O
| false
|
CCC(C(C)C)C1CCC(C)C1C
|
c1cc[nH]c1
| 204.657
| 50.949
| 1.015
| 3
| 4
| 26
| 68.28
|
CC12CC(CO)N(C1)C1=C2C=CS1
|
CC12CC(CO)N(C1)c1sccc12
| false
|
CCC1CC2(C)CC1C1CCCC12
|
c1cc2c(s1)N1CCC2C1
| 195.287
| 54.5078
| 1.5904
| 3
| 1
| 26
| 23.47
|
CS(=O)(=O)C1C2CC(=N)N(C=C)N12
|
C=CN1C(=N)CC2C(S(C)(=O)=O)N21
| false
|
CCC1C(C)CC2C1C2C(C)(C)C
|
N=C1CC2CN2N1
| 201.251
| 48.6385
| -0.21723
| 4
| 1
| 24
| 64.24
|
CS(=O)(=O)C1(CN1)C1C2COCC12
|
CS(=O)(=O)C1(C2C3COCC32)CN1
| false
|
CC(C)(C)C1(C2C3CCCC32)CC1
|
C1NC1C1C2COCC21
| 203.263
| 46.8665
| -0.7771
| 4
| 1
| 26
| 65.31
|
CC1=C(N)SC(C(=O)C(O)=O)=C1N
|
Cc1c(N)sc(C(=O)C(=O)O)c1N
| false
|
CC(C)C(C)C1CC(C)C(C)C1C
|
c1ccsc1
| 200.219
| 49.8471
| 0.48822
| 5
| 3
| 21
| 106.41
|
NC(=S)N(N=C)C(=C)C1=CSN=C1
|
C=NN(C(=C)c1cnsc1)C(N)=S
| false
|
CCC(C(C)C)C(C)C1CCCC1
|
c1cnsc1
| 212.303
| 59.3214
| 1.275
| 4
| 1
| 21
| 54.51
|
CNC1=NCCC(N1)C1=CSC=N1
|
CNC1=NCCC(c2cscn2)N1
| false
|
CCC1CCCC(C2CCCC2)C1
|
C1=NCCC(c2cscn2)N1
| 196.279
| 53.9694
| 0.7529
| 5
| 2
| 25
| 49.31
|
NC(=S)NN=CC(CON=C)C#C
|
C#CC(C=NNC(N)=S)CON=C
| false
|
CCCCC(CC)CCCC(C)C
| 198.251
| 56.2371
| -0.313
| 4
| 2
| 23
| 72
|
|
NN=C1SNC(C#C)=C1N1CCC1
|
C#Cc1[nH]sc(=NN)c1N1CCC1
| false
|
CCC1CCC(CC)C1C1CCC1
|
N=c1s[nH]cc1N1CCC1
| 194.263
| 53.1851
| 0.042
| 4
| 2
| 23
| 57.41
|
CC1C2NC2CC#CC#CS1(=O)=O
|
CC1C2NC2CC#CC#CS1(=O)=O
| true
|
CC1C2CC2CCCCCC1(C)C
|
O=S1(=O)C#CC#CCC2NC2C1
| 195.243
| 49.2625
| -0.5019
| 3
| 1
| 22
| 56.08
|
CC1CCON1C=NC1=CSN=C1
|
CC1CCON1C=Nc1cnsc1
| false
|
CC1CCCC1CCC1CCCC1
|
C(=Nc1cnsc1)N1CCCO1
| 197.263
| 52.136
| 1.8287
| 4
| 0
| 24
| 37.72
|
CC1=NOC2(CC2S1(=O)=O)C1CC1
|
CC1=NOC2(C3CC3)CC2S1(=O)=O
| false
|
CC1CCC2(C3CC3)CC2C1(C)C
|
O=S1(=O)C=NOC2(C3CC3)CC21
| 201.247
| 46.9738
| 0.6859
| 4
| 0
| 24
| 55.73
|
CS(=O)(=O)C(CC#C)=NOCC=C
|
C#CCC(=NOCC=C)S(C)(=O)=O
| false
|
CCCCCC(CCC)C(C)(C)C
| 201.247
| 51.8778
| 0.5704
| 4
| 0
| 24
| 55.73
|
|
CCC1=C2N3N=CN=C3C2=C(N)S1
|
CCc1sc(N)c2c1-n1ncnc1-2
| false
|
CCC1CC(C)C2C3CCCC3C12
|
c1nc2n(n1)-c1cscc1-2
| 192.247
| 52.0204
| 1.4538
| 5
| 1
| 21
| 56.73
|
CN1SC(=O)C(=C1)N1N=CCC1=N
|
Cn1cc(N2N=CCC2=N)c(=O)s1
| false
|
CC1CC(C)C(C2CCCC2C)C1
|
N=C1CC=NN1c1c[nH]sc1=O
| 196.235
| 52.8747
| 0.61997
| 5
| 1
| 21
| 61.45
|
C=CN1CCCC(=O)N(C=C)C1=S
|
C=CN1CCCC(=O)N(C=C)C1=S
| true
|
CCC1CCCC(C)C(CC)C1C
|
O=C1CCCNC(=S)N1
| 196.275
| 55.778
| 1.4827
| 2
| 0
| 25
| 23.55
|
CS(=O)(=O)COC1C(O)C1C(N)=N
|
CS(=O)(=O)COC1C(O)C1C(=N)N
| false
|
CC(C)C1C(C)C1CCC(C)(C)C
|
C1CC1
| 208.239
| 45.9947
| -1.69963
| 5
| 3
| 25
| 113.47
|
CN1SC=C(C1=O)C1=COC(C)=N1
|
Cc1nc(-c2csn(C)c2=O)co1
| false
|
CC1CCC(C2CCC(C)C2C)C1
|
O=c1[nH]scc1-c1cocn1
| 196.231
| 49.794
| 1.41022
| 5
| 0
| 21
| 48.03
|
CC1C2N(C)NC(=S)NNCC12C
|
CC1C2N(C)NC(=S)NNCC12C
| true
|
CC1CCCC2(C)C(C)C2C(C)C1
|
S=C1NNCC2CC2NN1
| 200.311
| 55.6941
| -0.1599
| 3
| 3
| 29
| 39.33
|
CNC(C(=O)C#C)C1=NC=C(C)S1
|
C#CC(=O)C(NC)c1ncc(C)s1
| false
|
CCC(C)C(CC)C1CCC(C)C1
|
c1cscn1
| 194.259
| 52.4917
| 0.91432
| 4
| 1
| 23
| 41.99
|
C=CC#CC(CC1=NN=NS1)C#C
|
C#CC(C#CC=C)Cc1nnns1
| false
|
CCCCC(CC)CC1CCCC1
|
c1nnns1
| 189.243
| 51.704
| 0.9144
| 4
| 0
| 20
| 38.67
|
C=C1CC2=CC=C(S2)C2OC2C#C1
|
C=C1C#CC2OC2c2ccc(s2)C1
| false
|
CC1CCC2CC2C2CCC(C1)C2
|
C=C1C#CC2OC2c2ccc(s2)C1
| 188.251
| 52.553
| 2.3037
| 2
| 0
| 21
| 12.53
|
O=S1(=O)CC2=CC3C4NCC2(N1)C34
|
O=S1(=O)CC2=CC3C4NCC2(N1)C34
| true
|
CC1(C)CC2CC3C4CCC2(C1)C43
|
O=S1(=O)CC2=CC3C4NCC2(N1)C34
| 198.247
| 46.5072
| -1.184
| 3
| 2
| 23
| 58.2
|
CC1(CC2CNS(=O)(=O)CN2)CO1
|
CC1(CC2CNS(=O)(=O)CN2)CO1
| true
|
CC1(C)CCC(CC2(C)CC2)CC1
|
O=S1(=O)CNC(CC2CO2)CN1
| 206.267
| 47.6872
| -0.9859
| 4
| 2
| 27
| 70.73
|
CC1(C)CC(C#C)C2=CC(=O)SN12
|
C#CC1CC(C)(C)n2sc(=O)cc21
| false
|
CCC1CC(C)(C)C2CC(C)CC12
|
O=c1cc2n(s1)CCC2
| 193.271
| 54.092
| 1.7654
| 3
| 0
| 24
| 22
|
CC(=C)CNC1=NOC2=C1N=NS2
|
C=C(C)CNc1noc2snnc12
| false
|
CC(C)CCC1CCC2CCCC21
|
c1noc2snnc12
| 196.235
| 50.7797
| 1.6673
| 6
| 1
| 21
| 63.84
|
NC1=NSC=C1C1OC2C=COC12
|
Nc1nscc1C1OC2C=COC21
| false
|
CC1CCCC1C1CC2CCCC21
|
C1=CC2OC(c3cnsc3)C2O1
| 196.231
| 48.1534
| 1.0777
| 5
| 1
| 21
| 57.37
|
COCC=CC(=N)N1N=CSC1=O
|
COCC=CC(=N)n1ncsc1=O
| false
|
CCCCCC(C)C1CCCC1C
|
O=c1[nH]ncs1
| 199.235
| 50.5147
| 0.33277
| 6
| 1
| 22
| 67.97
|
COC1C2OC3CC2C(O3)S1(=O)=O
|
COC1C2OC3CC2C(O3)S1(=O)=O
| true
|
CCC1C2CC3CC2C(C3)C1(C)C
|
O=S1(=O)CC2OC3CC2C1O3
| 206.219
| 41.3578
| -0.5252
| 5
| 0
| 23
| 61.83
|
CC1C2=C(NN=C2)C=COS1(=O)=O
|
CC1c2cn[nH]c2C=COS1(=O)=O
| false
|
CC1C2CCCC2CCCC1(C)C
|
O=S1(=O)Cc2cn[nH]c2C=CO1
| 200.219
| 46.0415
| 0.8014
| 4
| 1
| 21
| 72.05
|
CCC=CC(N)C1(N)COS1(=O)=O
|
CCC=CC(N)C1(N)COS1(=O)=O
| true
|
CCCCC(C)C1(C)CCC1(C)C
|
O=S1(=O)CCO1
| 206.267
| 49.1966
| -0.7051
| 5
| 2
| 27
| 95.41
|
CC(C)NC(=S)NN1CCC2CC12
|
CC(C)NC(=S)NN1CCC2CC21
| false
|
CC(C)CC(C)CC1CCC2CC12
|
C1CC2CC2N1
| 199.323
| 57.2234
| 0.8681
| 2
| 2
| 30
| 27.3
|
CN1CC(CNS(=O)(=O)N1C)C=C
|
C=CC1CNS(=O)(=O)N(C)N(C)C1
| false
|
CCC1CCC(C)(C)C(C)C(C)C1
|
O=S1(=O)NCCCNN1
| 205.283
| 51.0025
| -0.5848
| 3
| 1
| 28
| 52.65
|
NC1CS(=O)(=O)NC11CCCNC1
|
NC1CS(=O)(=O)NC12CCCNC2
| false
|
CC1CC(C)(C)CC12CCCCC2
|
O=S1(=O)CCC2(CCCNC2)N1
| 205.283
| 49.7326
| -1.6311
| 4
| 3
| 28
| 84.22
|
CN=CNCC(C#C)S(=O)(=O)C=O
|
C#CC(CNC=NC)S(=O)(=O)C=O
| false
|
CCCCCC(CC)C(C)(C)CC
| 202.235
| 50.71
| -1.1591
| 4
| 1
| 23
| 75.6
|
|
CNC(CCO)C=C(C)NC(N)=S
|
CNC(C=C(C)NC(N)=S)CCO
| false
|
CCCC(CC)CC(C)CC(C)C
| 203.311
| 58.2286
| -0.3062
| 3
| 4
| 30
| 70.31
|
|
CC1CC1N=C1CNNC(=S)N1O
|
CC1CC1N=C1CNNC(=S)N1O
| true
|
CC1CC1CC1CCCC(C)C1C
|
S=C1NNCC(=NC2CC2)N1
| 200.267
| 52.3659
| -0.1228
| 4
| 3
| 25
| 59.89
|
CS(=O)(=O)C1CC(=O)C2OCC2N1
|
CS(=O)(=O)C1CC(=O)C2OCC2N1
| true
|
CC1CC(C(C)(C)C)CC2CCC12
|
O=C1CCNC2COC12
| 205.235
| 44.9195
| -1.3131
| 5
| 1
| 24
| 72.47
|
CC(OC1=CSN=C1)=C(C=C)C#C
|
C#CC(C=C)=C(C)Oc1cnsc1
| false
|
CCC(CC)C(C)CC1CCCC1
|
c1cnsc1
| 191.255
| 54.472
| 2.6151
| 3
| 0
| 22
| 22.12
|
O=CC1=COC2=C(CC1=O)SN=C2
|
O=CC1=COc2cnsc2CC1=O
| false
|
CCC1CCC2CCCC2CC1C
|
O=C1C=COc2cnsc2C1
| 195.199
| 45.6
| 0.7299
| 5
| 0
| 18
| 56.26
|
CCC(OC(=O)C1=CC=NS1)=CC
|
CC=C(CC)OC(=O)c1ccns1
| false
|
CCC(CC)CC(C)C1CCCC1
|
c1cnsc1
| 197.259
| 51.5775
| 2.6137
| 4
| 0
| 24
| 39.19
|
CNN=C1SNC(C=CCCN)=C1
|
CNN=c1cc(C=CCCN)[nH]s1
| false
|
CCCCCC1CCC(CCC)C1
|
N=c1cc[nH]s1
| 198.295
| 55.9978
| 0.4733
| 4
| 3
| 27
| 66.2
|
CCC1CCC1(CO)C1=NN=CS1
|
CCC1CCC1(CO)c1nncs1
| false
|
CCC1CCC1(CC)C1CCCC1
|
c1nnc(C2CCC2)s1
| 198.291
| 51.6878
| 1.5882
| 4
| 1
| 27
| 46.01
|
CC=C(CO)S(=O)(=O)C(=O)C#CC
|
CC#CC(=O)S(=O)(=O)C(=CC)CO
| false
|
CCCC(C)C(C)(C)C(CC)CC
| 202.231
| 48.2196
| -0.1528
| 4
| 1
| 23
| 71.44
|
|
CN1CC(CNN2C=CSC2=N)C1
|
CN1CC(CNn2ccsc2=N)C1
| false
|
CC1CC(CCC2CCCC2C)C1
|
N=c1sccn1NCC1CNC1
| 198.295
| 53.3784
| 0.13417
| 5
| 2
| 27
| 44.05
|
NC1=NC2=C(S1)C1=CNC=C1C2=O
|
Nc1nc2c(s1)-c1c[nH]cc1C2=O
| false
|
CC1CC2C(C)C3CCCC3C2C1
|
O=C1c2c[nH]cc2-c2scnc21
| 191.215
| 49.7456
| 1.2648
| 4
| 2
| 18
| 71.77
|
CC12OC1C1=C(Cl)C(N)=NN1C2=C
|
C=C1n2nc(N)c(Cl)c2C2OC12C
| false
|
CC1CC2C(C1C)C1CC1(C)C2C
|
C=C1C2OC2c2ccnn21
| 197.625
| 49.2104
| 1.433
| 4
| 1
| 21
| 56.37
|
CC#CCC1OC(C)(C=C)S1(=O)=O
|
C=CC1(C)OC(CC#CC)S1(=O)=O
| false
|
CCCCC1CC(C)(CC)C1(C)C
|
O=S1(=O)COC1
| 200.259
| 50.4618
| 1.0731
| 3
| 0
| 25
| 43.37
|
CC(C)OC1C=C(CN)NS1(=O)=O
|
CC(C)OC1C=C(CN)NS1(=O)=O
| true
|
CCC1CC(CC(C)C)C(C)(C)C1
|
O=S1(=O)CC=CN1
| 206.267
| 49.2019
| -0.4869
| 4
| 2
| 27
| 81.42
|
CN=CNC=CC=CC1=NN=CS1
|
CN=CNC=CC=Cc1nncs1
| false
|
CCCCCCCCC1CCCC1
|
c1nncs1
| 194.263
| 55.6347
| 1.3127
| 4
| 1
| 23
| 50.17
|
CCCN1C(CN)C(=O)NS1(=O)=O
|
CCCN1C(CN)C(=O)NS1(=O)=O
| true
|
CCCC1C(CC)C(C)CC1(C)C
|
O=C1CNS(=O)(=O)N1
| 207.255
| 46.9019
| -1.5997
| 4
| 2
| 26
| 92.5
|
OCC(=NC1CC1)N1SC=CC1=N
|
N=c1ccsn1C(CO)=NC1CC1
| false
|
CCC(CC1CC1)C1CCCC1C
|
N=c1ccsn1C=NC1CC1
| 197.263
| 51.1045
| 0.43037
| 5
| 2
| 24
| 61.37
|
CC=C(C)C=CC(O)CS(C)(=O)=O
|
CC=C(C)C=CC(O)CS(C)(=O)=O
| true
|
CCC(C)CCC(C)CC(C)(C)C
| 204.291
| 54.2886
| 0.9143
| 3
| 1
| 29
| 54.37
|
|
CCN1C2C(C)C(C)C2NNC1=S
|
CCN1C(=S)NNC2C(C)C(C)C21
| false
|
CCC1C(C)CCC2C(C)C(C)C12
|
S=C1NNC2CCC2N1
| 199.323
| 57.1534
| 0.724
| 2
| 2
| 30
| 27.3
|
CC1CC(OC1=O)C1=CNC(=O)S1
|
CC1CC(c2c[nH]c(=O)s2)OC1=O
| false
|
CC1CCC(C2CC(C)C(C)C2)C1
|
O=C1CCC(c2c[nH]c(=O)s2)O1
| 199.231
| 47.5537
| 1.0605
| 4
| 1
| 22
| 59.16
|
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