45487447
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8.0622
9.0327
11.9121
6.3301
6.3301
6.3301
4.5981
3.732
9.8418
5.4641
7.1962
5.4641
7.1962
6.3301
7.1962
5.4641
7.1962
5.4641
8.0622
4.5981
3.732
8.9282
2.866
2.866
10.5109
10.0109
2
2
2.866
11.5054
10.4176
4.8535
5.252
7.4082
7.8067
5.252
4.8535
7.8067
7.4082
7.7331
4.9272
8.6728
8.2742
4.0611
4.8101
5.2087
2.866
1.4631
1.4631
2.246
2.866
3.486
11.4622
12.107
9.8512
10.6698
10.984
-1.5
-2.9945
-1.3183
4.5
2.5
-0.5
-0.5
-3
-1.5933
3
3
4
4
1.5
1
1
0
0
-0.5
-1.5
-2
-2
-1.5
-3.5
-2.3364
-3.2024
-2
-3
-4.5
-2.2319
-4.116
3.1077
2.4174
2.4174
3.1077
4.5826
3.8923
3.8923
4.5826
1.31
1.31
-0.6077
0.0826
-0.19
-2.0826
-1.3923
-0.88
-1.69
-3.31
-4.5
-5.12
-4.5
-2.8504
-2.3819
-4.3682
-4.6824
-3.8638
8
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2
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0
Compound
Canonicalized
5
2010.05.05
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
544
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BA1006000000000000000000000000001600000002C58B000000000000001F800001F04100000000808E5D606B3F193C81408A4012662640082F1A9610A380998B43864988A60E2E0D9D1972408689002D8C8271080000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[[4-(fluoromethyl)-5-methyl-thiazol-2-yl]sulfanylmethyl]-N-[(6-methyl-2-pyridyl)methyl]-4-morpholino-pyridin-2-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[[[4-(fluoromethyl)-5-methyl-2-thiazolyl]thio]methyl]-N-[(6-methyl-2-pyridinyl)methyl]-4-(4-morpholinyl)-2-pyridinamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[[4-(fluoromethyl)-5-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-ylpyridin-2-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[[4-(fluoranylmethyl)-5-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-yl-pyridin-2-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[6-[[[4-(fluoromethyl)-5-methyl-thiazol-2-yl]thio]methyl]-4-morpholino-2-pyridyl]-[(6-methyl-2-pyridyl)methyl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H26FN5OS2/c1-15-4-3-5-17(25-15)13-24-21-11-19(28-6-8-29-9-7-28)10-18(26-21)14-30-22-27-20(12-23)16(2)31-22/h3-5,10-11H,6-9,12-14H2,1-2H3,(H,24,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
BHHGCAUKPABREW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
459.156281
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H26FN5OS2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
459.603143
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C)CF)N4CCOCC4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C)CF)N4CCOCC4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
117
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
459.156281
31
0
0
0
0
0
0
0
1
2