53364538
  -OEChem-05102410032D

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M  END
> <PUBCHEM_COMPOUND_CID>
53364538

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAAAB1AAAHgAIAAAADCjBHgQ/gJMIAACqAzRnVACCBAQxkgAemCA4dJiIYKLAkRGUIABohgLIyCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-benzyl-1-piperidyl)-[4-[4-(o-tolyl)phenyl]triazol-1-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[4-(2-methylphenyl)phenyl]-1-triazolyl]-[2-(phenylmethyl)-1-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-benzylpiperidin-1-yl)-[4-[4-(2-methylphenyl)phenyl]triazol-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(2-benzylpiperidin-1-yl)-[4-[4-(2-methylphenyl)phenyl]triazol-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[4-(2-methylphenyl)phenyl]-1,2,3-triazol-1-yl]-[2-(phenylmethyl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-benzylpiperidino)-[4-[4-(o-tolyl)phenyl]triazol-1-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28N4O/c1-21-9-5-6-13-26(21)23-14-16-24(17-15-23)27-20-32(30-29-27)28(33)31-18-8-7-12-25(31)19-22-10-3-2-4-11-22/h2-6,9-11,13-17,20,25H,7-8,12,18-19H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IQAKBCIMCLFJQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
436.22631153

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2=CC=C(C=C2)C3=CN(N=N3)C(=O)N4CCCCC4CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2=CC=C(C=C2)C3=CN(N=N3)C(=O)N4CCCCC4CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
51

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.22631153

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  17  8
15  18  8
16  19  8
17  20  8
18  20  8
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8
27  28  8
27  29  8
28  30  8
29  32  8
3  16  8
3  4  8
30  33  8
32  33  8
4  5  8
5  19  8
6  11  3

$$$$