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(C)C=NC1=CC=NS1
|
CN(C)C=Nc1ccns1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 155.226
| 43.953
| 1.3645
| 3
| 0
| 19
| 28.49
|
O=S1(=O)C=NC2=C1N=CN2
|
O=S1(=O)C=Nc2[nH]cnc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)C=Nc2[nH]cnc21
| 157.154
| 33.9255
| -0.1432
| 4
| 1
| 13
| 75.18
|
CC1=C(O)C(C=C)=C(O)S1
|
C=Cc1c(O)sc(C)c1O
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 156.206
| 42.4766
| 2.11072
| 3
| 2
| 18
| 40.46
|
NS(=O)(=O)CNC1CCC1
|
NS(=O)(=O)CNC1CCC1
| true
|
CC(C)(C)CCC1CCC1
|
C1CCC1
| 164.23
| 38.7489
| -0.6255
| 3
| 2
| 22
| 72.19
|
O=C1CC2(CO2)CS1(=O)=O
|
O=C1CC2(CO2)CS1(=O)=O
| true
|
CC1CC2(CC2)CC1(C)C
|
O=C1CC2(CO2)CS1(=O)=O
| 162.166
| 32.0938
| -0.8995
| 4
| 0
| 16
| 63.74
|
CC1=NNC(=S)N(O)CC1
|
CC1=NNC(=S)N(O)CC1
| true
|
CC1CCC(C)C(C)CC1
|
S=C1NCCC=NN1
| 159.214
| 41.9522
| 0.3317
| 3
| 2
| 19
| 47.86
|
ClC1=CN=NC2=C1OC=N2
|
Clc1cnnc2ncoc12
| false
|
CC1CCCC2CCCC12
|
c1cc2ocnc2nn1
| 155.544
| 34.609
| 1.2712
| 4
| 0
| 12
| 51.81
|
COC1=C(C)SC(N)=C1O
|
COc1c(C)sc(N)c1O
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 159.21
| 41.6852
| 1.35292
| 4
| 2
| 19
| 55.48
|
CC=CC1=NSC(CN)=N1
|
CC=Cc1nsc(CN)n1
| false
|
CCCC1CCC(CC)C1
|
c1ncsn1
| 155.226
| 42.5084
| 1.0299
| 4
| 1
| 19
| 51.8
|
CCC=COS(=O)(=O)C=C
|
C=CS(=O)(=O)OC=CCC
| false
|
CCCCCC(C)(C)CC
| 162.21
| 39.6328
| 1.4
| 3
| 0
| 20
| 43.37
|
|
CNC(C)(C=C)S(C)(=O)=O
|
C=CC(C)(NC)S(C)(=O)=O
| false
|
CCC(C)(CC)C(C)(C)C
| 163.242
| 42.5055
| 0.1526
| 3
| 1
| 23
| 46.17
|
|
O=S1(=O)C2CC=CC1CN2
|
O=S1(=O)C2C=CCC1NC2
| false
|
CC1(C)C2CCCC1CC2
|
O=S1(=O)C2C=CCC1NC2
| 159.21
| 38.2555
| -0.341
| 3
| 1
| 19
| 46.17
|
CC1=CC=C(Cl)C(O)=C1N
|
Cc1ccc(Cl)c(O)c1N
| false
|
CC1CCC(C)C(C)C1C
|
c1ccccc1
| 157.6
| 42.2662
| 1.93622
| 2
| 2
| 18
| 46.25
|
NC(=S)N1C2CCC1C2O
|
NC(=S)N1C2CCC1C2O
| true
|
CC(C)C1C2CCC1C2C
|
C1CC2CC1N2
| 158.226
| 41.4412
| -0.5625
| 2
| 2
| 20
| 49.49
|
CC1C2N=CN(C12)C(N)=S
|
CC1C2N=CN(C(N)=S)C12
| false
|
CC(C)C1CCC2C(C)C12
|
C1=NC2CC2N1
| 155.226
| 43.8564
| -0.0392
| 2
| 1
| 19
| 41.62
|
CC(C#C)C1=CC(C)=CS1
|
C#CC(C)c1cc(C)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 150.246
| 46.304
| 2.79322
| 1
| 0
| 20
| 0
|
CN1CC(CCO)S1(=O)=O
|
CN1CC(CCO)S1(=O)=O
| true
|
CCCC1CC(C)C1(C)C
|
O=S1(=O)CCN1
| 165.214
| 37.0406
| -0.9874
| 3
| 1
| 21
| 57.61
|
CCN(C=O)C1=CN=CS1
|
CCN(C=O)c1cncs1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 156.21
| 41.198
| 1.1258
| 3
| 0
| 18
| 33.2
|
CC(C)N=C1SNC=C1Cl
|
CC(C)N=c1s[nH]cc1Cl
| false
|
CC(C)CC1CCCC1C
|
N=c1cc[nH]s1
| 176.672
| 44.3787
| 2.0387
| 2
| 1
| 19
| 28.15
|
NS(=O)(=O)NCCCC=C
|
C=CCCCNS(N)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 164.23
| 40.5409
| -0.2543
| 2
| 2
| 22
| 72.19
|
|
CNCC=CNS(N)(=O)=O
|
CNCC=CNS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 165.218
| 39.3096
| -1.4874
| 3
| 3
| 21
| 84.22
|
|
ClC1=CNC2=C1COCC2
|
Clc1c[nH]c2c1COCC2
| false
|
CC1CCC2CCCCC12
|
c1cc2c([nH]1)CCOC2
| 157.6
| 39.1627
| 1.7408
| 1
| 1
| 18
| 25.02
|
CC1=C(CO)SC(CO)=C1
|
Cc1cc(CO)sc1CO
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 158.222
| 40.9016
| 1.04112
| 3
| 2
| 20
| 40.46
|
CCCC1=CC=C(CO)S1
|
CCCc1ccc(CO)s1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 156.25
| 44.2368
| 2.1929
| 2
| 1
| 22
| 20.23
|
NS(=O)(=O)C1(CC1)NN=C
|
C=NNC1(S(N)(=O)=O)CC1
| false
|
CCCC1(C(C)(C)C)CC1
|
C1CC1
| 163.202
| 37.7569
| -1.0298
| 4
| 2
| 19
| 84.55
|
NCCCC1=CC(N)=NS1
|
NCCCc1cc(N)ns1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 157.242
| 43.9018
| 0.6166
| 4
| 2
| 21
| 64.93
|
CNC(=S)N1C=C(Cl)C=N1
|
CNC(=S)n1cc(Cl)cn1
| false
|
CCC(C)C1CCC(C)C1
|
c1cn[nH]c1
| 175.644
| 44.2927
| 0.8889
| 3
| 1
| 16
| 29.85
|
ClC1=COC=C(C#C)C1=O
|
C#Cc1cocc(Cl)c1=O
| false
|
CCC1CCCC(C)C1C
|
O=c1ccocc1
| 154.552
| 37.923
| 1.2745
| 2
| 0
| 13
| 30.21
|
OCCC1CC2=NSN=C12
|
OCCC1Cc2nsnc21
| false
|
CCCC1CC2CCCC12
|
C1Cc2nsnc21
| 156.21
| 38.0568
| 0.5602
| 4
| 1
| 18
| 46.01
|
CC(C)(C)N1SC=NC1=N
|
CC(C)(C)n1scnc1=N
| false
|
CC1CCCC1C(C)(C)C
|
N=c1ncs[nH]1
| 157.242
| 40.9547
| 1.17907
| 4
| 1
| 21
| 41.67
|
C=C1CCS(=O)(=O)ON=C1
|
C=C1C=NOS(=O)(=O)CC1
| false
|
CC1CCCC(C)(C)CC1
|
C=C1C=NOS(=O)(=O)CC1
| 161.182
| 37.1208
| 0.2785
| 4
| 0
| 17
| 55.73
|
CCOCC1=CC(C)=NS1
|
CCOCc1cc(C)ns1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 157.238
| 42.181
| 1.98802
| 3
| 0
| 21
| 22.12
|
ClC1=C2NC=CN2NC1=O
|
O=c1[nH]n2cc[nH]c2c1Cl
| false
|
CC1CC2CCCC2C1C
|
O=c1cc2[nH]ccn2[nH]1
| 157.56
| 37.3784
| 0.6091
| 2
| 2
| 14
| 53.06
|
CC=CCC1=NC(=O)NS1
|
CC=CCc1nc(=O)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
O=c1ncs[nH]1
| 156.21
| 41.2527
| 0.95
| 3
| 1
| 18
| 45.75
|
CC=CCOC1=CN=CS1
|
CC=CCOc1cncs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 155.222
| 42.423
| 2.098
| 3
| 0
| 19
| 22.12
|
CCS(=O)(=O)C=CCC#N
|
CCS(=O)(=O)C=CCC#N
| true
|
CCCCCC(C)(C)CC
| 159.21
| 38.8308
| 0.84848
| 3
| 0
| 19
| 57.93
|
|
CC(=C)CC1=C(O)SN=N1
|
C=C(C)Cc1nnsc1O
| false
|
CC(C)CC1CCCC1C
|
c1csnn1
| 156.21
| 40.0918
| 1.3623
| 4
| 1
| 18
| 46.01
|
CC=CCN(C=N)C(N)=S
|
CC=CCN(C=N)C(N)=S
| true
|
CCCCC(CC)C(C)C
| 157.242
| 47.0891
| 0.71517
| 2
| 2
| 21
| 53.11
|
|
CNC(=S)N(C)C=C(C)C
|
CNC(=S)N(C)C=C(C)C
| true
|
CCC(C)C(C)CC(C)C
| 158.27
| 48.8517
| 1.3462
| 1
| 1
| 24
| 15.27
|
|
COC1=CSC(=C1)C1CN1
|
COc1csc(C2CN2)c1
| false
|
CCC1CCC(C2CC2)C1
|
c1csc(C2CN2)c1
| 155.222
| 41.6147
| 1.401
| 3
| 1
| 19
| 31.17
|
CC1=CSC(NC(N)=O)=N1
|
Cc1csc(NC(N)=O)n1
| false
|
CC(C)CC1CCC(C)C1
|
c1cscn1
| 157.198
| 40.0571
| 0.94212
| 3
| 2
| 17
| 68.01
|
CCS(=O)(=O)CNCC=O
|
CCS(=O)(=O)CNCC=O
| true
|
CCCCCC(C)(C)CC
| 165.214
| 38.3945
| -0.8329
| 4
| 1
| 21
| 63.24
|
|
NC1=CC2=C(CCC=C2)S1
|
Nc1cc2c(s1)CCC=C2
| false
|
CC1CC2CCCCC2C1
|
C1=Cc2ccsc2CC1
| 151.234
| 46.0864
| 2.2897
| 2
| 1
| 19
| 26.02
|
C=CCC1CCOS1(=O)=O
|
C=CCC1CCOS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCCO1
| 162.21
| 38.0908
| 0.6812
| 3
| 0
| 20
| 43.37
|
C=C1C2CS(=O)(=O)C1C=C2
|
C=C1C2C=CC1S(=O)(=O)C2
| false
|
CC1C2CCC1C(C)(C)C2
|
C=C1C2C=CC1S(=O)(=O)C2
| 156.206
| 39.3448
| 0.5256
| 2
| 0
| 18
| 34.14
|
CC1C2CN2CCS1(=O)=O
|
CC1C2CN2CCS1(=O)=O
| true
|
CC1C2CC2CCC1(C)C
|
O=S1(=O)CCN2CC2C1
| 161.226
| 38.6098
| -0.5125
| 3
| 0
| 21
| 37.15
|
COC=C1CNC(=S)N1N
|
COC=C1CNC(=S)N1N
| true
|
CCCC1CCC(C)C1C
|
C=C1CNC(=S)N1
| 159.214
| 41.7191
| -0.462
| 3
| 2
| 19
| 50.52
|
CCCC1=CC=CC(Cl)=C1
|
CCCc1cccc(Cl)c1
| false
|
CCCC1CCCC(C)C1
|
c1ccccc1
| 154.64
| 45.447
| 3.2925
| 0
| 0
| 21
| 0
|
OC1C2NC(=S)NC12C=C
|
C=CC12NC(=S)NC1C2O
| false
|
CCC12CC(C)CC1C2C
|
S=C1NC2CC2N1
| 156.21
| 41.5922
| -0.868
| 2
| 3
| 18
| 44.29
|
OC1=C(Cl)C2=CC=C1OC2
|
Oc1c2ccc(c1Cl)CO2
| false
|
CC1C2CCC(CC2)C1C
|
c1cc2ccc1CO2
| 156.568
| 37.4488
| 1.938
| 2
| 1
| 15
| 29.46
|
NCCC1=C(Cl)C(N)=NS1
|
NCCc1snc(N)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 177.66
| 44.2948
| 0.8799
| 4
| 2
| 18
| 64.93
|
O=C1NSC2=C1C=CCC2
|
O=c1[nH]sc2c1C=CCC2
| false
|
CC1CCC2CCCCC12
|
O=c1[nH]sc2c1C=CCC2
| 153.206
| 42.2947
| 1.3958
| 2
| 1
| 17
| 32.86
|
CN=C(C)NS(=O)(=O)CO
|
CN=C(C)NS(=O)(=O)CO
| true
|
CCC(C)CC(C)(C)CC
| 166.202
| 38.1743
| -1.0962
| 4
| 2
| 20
| 78.76
|
|
ONC(=S)NC(=N)C1CC1
|
N=C(NC(=S)NO)C1CC1
| false
|
CCC(C)CC(C)C1CC1
|
C1CC1
| 159.214
| 41.1066
| 0.22697
| 3
| 4
| 19
| 68.14
|
CNCCS(=O)(=O)C1CN1
|
CNCCS(=O)(=O)C1CN1
| true
|
CCCCC(C)(C)C1CC1
|
C1CN1
| 164.23
| 39.5042
| -1.4501
| 4
| 2
| 22
| 68.11
|
O=S1(=O)NNC2COC1C2
|
O=S1(=O)NNC2COC1C2
| true
|
CC1(C)CCC2CCC1C2
|
O=S1(=O)NNC2COC1C2
| 164.186
| 33.3362
| -1.461
| 4
| 2
| 18
| 67.43
|
OC1=C2CNN=CC2=NS1
|
Oc1snc2c1CNN=C2
| false
|
CC1CCC2CCCCC12
|
C1=NNCc2csnc21
| 155.182
| 38.2125
| 0.2858
| 5
| 2
| 15
| 57.51
|
CC1(C)CCC2=NSC=C12
|
CC1(C)CCc2nscc21
| false
|
CC1(C)CCC2CCCC21
|
c1snc2c1CCC2
| 153.25
| 43.461
| 2.3669
| 2
| 0
| 21
| 12.89
|
OCCNS(=O)(=O)C1CN1
|
O=S(=O)(NCCO)C1CN1
| false
|
CCCCC(C)(C)C1CC1
|
C1CN1
| 166.202
| 35.799
| -2.1726
| 4
| 3
| 20
| 88.34
|
O1C=CC=C1C1=CC=NS1
|
c1coc(-c2ccns2)c1
| false
|
C1CCC(C2CCCC2)C1
|
c1coc(-c2ccns2)c1
| 151.19
| 39.816
| 2.4031
| 3
| 0
| 15
| 26.03
|
CNNC1=NSC(C)=C1O
|
CNNc1nsc(C)c1O
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 159.214
| 41.1982
| 0.70342
| 5
| 3
| 19
| 57.18
|
OC(C#C)S(=O)(=O)NC=C
|
C#CC(O)S(=O)(=O)NC=C
| false
|
CCCC(C)(C)C(C)CC
| 161.182
| 37.0923
| -0.9991
| 3
| 2
| 17
| 66.4
|
|
OCC1=CSC(=N)N1C=N
|
N=Cn1c(CO)csc1=N
| false
|
CCC1CCC(C)C1CC
|
N=c1[nH]ccs1
| 157.198
| 38.2682
| -0.02346
| 5
| 3
| 17
| 72.86
|
CCC(O)C1OCS1(=O)=O
|
CCC(O)C1OCS1(=O)=O
| true
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)COC1
| 166.198
| 34.9576
| -0.5141
| 4
| 1
| 20
| 63.6
|
O=S1(=O)OC2CC2N2CC12
|
O=S1(=O)OC2CC2N2CC21
| false
|
CC1(C)CC2CC2C2CC21
|
O=S1(=O)OC2CC2N2CC21
| 161.182
| 32.6918
| -0.871
| 4
| 0
| 17
| 46.38
|
OC1=CSC2=NC3CC3N12
|
OC1=CSC2=NC3CC3N12
| true
|
CC1CCC2CC3CC3C12
|
C1=CN2C(=NC3CC32)S1
| 154.194
| 39.7698
| 0.9026
| 4
| 1
| 16
| 35.83
|
NN(CC1CC1)C(=S)NO
|
NN(CC1CC1)C(=S)NO
| true
|
CCC(C)C(C)CC1CC1
|
C1CC1
| 161.23
| 41.1376
| -0.1642
| 3
| 3
| 21
| 61.52
|
CCC1=C(Cl)C=NN1N=C
|
C=Nn1ncc(Cl)c1CC
| false
|
CCC1CCC(C)C1CC
|
c1cn[nH]c1
| 157.604
| 41.562
| 1.5626
| 3
| 0
| 18
| 30.18
|
N#CC1=C2CCCC2=CS1
|
N#Cc1scc2c1CCC2
| false
|
CCC1CCC2CCCC12
|
c1scc2c1CCC2
| 149.218
| 41.059
| 2.10848
| 2
| 0
| 17
| 23.79
|
C=CC1=CC=C2SC=CN12
|
C=Cc1ccc2sccn12
| false
|
CCC1CCC2CCCC12
|
c1cc2sccn2c1
| 149.218
| 45.365
| 2.6438
| 2
| 0
| 17
| 4.41
|
CC(C)NC(=S)NCC#C
|
C#CCNC(=S)NC(C)C
| false
|
CCCCC(C)CC(C)C
| 156.254
| 47.7054
| 0.4921
| 1
| 2
| 22
| 24.06
|
|
CC1=COC2CC2S1(=O)=O
|
CC1=COC2CC2S1(=O)=O
| true
|
CC1CCC2CC2C1(C)C
|
O=S1(=O)C=COC2CC21
| 160.194
| 35.9548
| 0.4336
| 3
| 0
| 18
| 43.37
|
C=CC(=C)C1=CNSC1=N
|
C=CC(=C)c1c[nH]sc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1cc[nH]s1
| 152.222
| 43.7554
| 1.75487
| 2
| 2
| 18
| 39.64
|
CCC1C(N)CNS1(=O)=O
|
CCC1C(N)CNS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)CCCN1
| 164.23
| 38.9769
| -0.9747
| 3
| 2
| 22
| 72.19
|
CCN1OCCN(C)C1=S
|
CCN1OCCN(C)C1=S
| true
|
CCC1CCCC(C)C1C
|
S=C1NCCON1
| 160.242
| 43.56
| 0.4702
| 2
| 0
| 22
| 15.71
|
N1C=CC(=C1)C1=NN=CS1
|
c1cc(-c2nncs2)c[nH]1
| false
|
C1CCC(C2CCCC2)C1
|
c1cc(-c2nncs2)c[nH]1
| 151.194
| 39.6957
| 1.5332
| 3
| 1
| 15
| 41.57
|
O=S1(=O)OC2CC3C1N3C2
|
O=S1(=O)OC2CC3C1N3C2
| true
|
CC1(C)CC2CC3C(C2)C31
|
O=S1(=O)OC2CC3C1N3C2
| 161.182
| 32.6918
| -0.871
| 4
| 0
| 17
| 46.38
|
O=S1(=O)CNC2CC2ON1
|
O=S1(=O)CNC2CC2ON1
| true
|
CC1(C)CCC2CC2CC1
|
O=S1(=O)CNC2CC2ON1
| 164.186
| 33.3362
| -1.461
| 4
| 2
| 18
| 67.43
|
O=C1OC2C1C=CS2(=O)=O
|
O=C1OC2C1C=CS2(=O)=O
| true
|
CC1CC2C1CCC2(C)C
|
O=C1OC2C1C=CS2(=O)=O
| 160.15
| 31.4298
| -0.5724
| 4
| 0
| 14
| 60.44
|
CC(C)N1C(=O)SN=C1N
|
CC(C)n1c(N)nsc1=O
| false
|
CC(C)C1C(C)CCC1C
|
O=c1[nH]cns1
| 159.214
| 41.1714
| 0.4679
| 5
| 1
| 19
| 60.91
|
NC1(CCC1)C1=CSN=N1
|
NC1(c2csnn2)CCC1
| false
|
CC1(C2CCCC2)CCC1
|
c1snnc1C1CCC1
| 155.226
| 39.6254
| 0.876
| 4
| 1
| 19
| 51.8
|
CNC1=NN=C(S1)C(C)O
|
CNc1nnc(C(C)O)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1nncs1
| 159.214
| 40.0895
| 0.6331
| 5
| 2
| 19
| 58.04
|
COCC1=C(Cl)C(C)=CO1
|
COCc1occ(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccoc1
| 160.6
| 39.168
| 2.38782
| 2
| 0
| 19
| 22.37
|
N=C1SN=C2N1C=CC2=O
|
N=c1snc2n1C=CC2=O
| false
|
CC1CCC2C(C)CCC12
|
N=c1snc2n1C=CC2=O
| 153.166
| 35.6192
| 0.09107
| 5
| 1
| 13
| 58.74
|
CC(CS(N)(=O)=O)C1CC1
|
CC(CS(N)(=O)=O)C1CC1
| true
|
CC(CC(C)(C)C)C1CC1
|
C1CC1
| 163.242
| 39.8622
| 0.321
| 2
| 1
| 23
| 60.16
|
CC1C(CN)NNS1(=O)=O
|
CC1C(CN)NNS1(=O)=O
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CCNN1
| 165.218
| 37.4956
| -1.8602
| 4
| 3
| 21
| 84.22
|
O=C1CNC1C1=NC=CS1
|
O=C1CNC1c1nccs1
| false
|
CC1CCC1C1CCCC1
|
O=C1CNC1c1nccs1
| 154.194
| 37.8647
| 0.3565
| 4
| 1
| 16
| 41.99
|
NC(=N)C=CC1=CN=CS1
|
N=C(N)C=Cc1cncs1
| false
|
CC(C)CCC1CCCC1
|
c1cscn1
| 153.21
| 43.0621
| 1.09227
| 3
| 2
| 17
| 62.76
|
CS(=O)(=O)C(O)C1CC1O
|
CS(=O)(=O)C(O)C1CC1O
| true
|
CC1CC1C(C)C(C)(C)C
|
C1CC1
| 166.198
| 34.9644
| -1.2698
| 4
| 2
| 20
| 74.6
|
CN1C=C(Cl)C=C1NC=O
|
Cn1cc(Cl)cc1NC=O
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 158.588
| 40.1097
| 1.2468
| 2
| 1
| 17
| 34.03
|
CCC(NC)C1=CSC=C1
|
CCC(NC)c1ccsc1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 155.266
| 46.4107
| 2.4186
| 2
| 1
| 23
| 12.03
|
OCC1=CSN=C1CC=C
|
C=CCc1nscc1CO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 155.222
| 41.9378
| 1.3639
| 3
| 1
| 19
| 33.12
|
O=C1C=CN=C2N=CSN12
|
O=c1ccnc2ncsn12
| false
|
CC1CCCC2CCCC12
|
O=c1ccnc2ncsn12
| 153.166
| 37.134
| 0.151
| 5
| 0
| 13
| 47.26
|
C=CC1=C2C(=O)OC2=CS1
|
C=Cc1scc2c1C(=O)O2
| false
|
CCC1CCC2CC(C)C12
|
O=C1Oc2cscc21
| 152.174
| 39.3685
| 1.9237
| 3
| 0
| 14
| 26.3
|
CC(O)CC1=C(C)SC=N1
|
Cc1scnc1CC(C)O
| false
|
CC(C)CC1CCCC1C
|
c1cscn1
| 157.238
| 42.2358
| 1.37482
| 3
| 1
| 21
| 33.12
|
CS(=O)(=O)NC(N)=CC#N
|
CS(=O)(=O)NC(N)=CC#N
| true
|
CCCC(C)CC(C)(C)C
| 161.186
| 35.8629
| -1.14072
| 4
| 2
| 17
| 95.98
|
|
CC1NC(=S)N(O)CC1N
|
CC1NC(=S)N(O)CC1N
| true
|
CC1CC(C)C(C)CC1C
|
S=C1NCCCN1
| 161.23
| 41.6636
| -0.7185
| 3
| 3
| 21
| 61.52
|
C=C(C1CO1)C1=NSC=C1
|
C=C(c1ccsn1)C1CO1
| false
|
CC(C1CCCC1)C1CC1
|
C=C(c1ccsn1)C1CO1
| 153.206
| 40.888
| 1.5551
| 3
| 0
| 17
| 25.42
|
CN=C1NSC(CCO)=N1
|
CN=c1nc(CCO)s[nH]1
| false
|
CCCC1CCC(CC)C1
|
N=c1ncs[nH]1
| 159.214
| 38.7415
| -0.4635
| 4
| 2
| 19
| 61.27
|
CC(OS(=O)(=O)CN)C=C
|
C=CC(C)OS(=O)(=O)CN
| false
|
CCC(C)CC(C)(C)CC
| 165.214
| 38.7182
| -0.1765
| 4
| 1
| 21
| 69.39
|
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