56593116
  -OEChem-05072416302D

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    6.8840    4.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855    3.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2311    3.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56593116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
629

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAAAB1AAAHgAICAAADUzBngQ9gJMAAgCqAzRnUAQSBAQgkgAemAA4eIiKZiKAkRGEcAAmzgOI2AeQwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-benzyl-1-piperidyl)-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[hydroxy(diphenyl)methyl]-2-triazolyl]-[4-(phenylmethyl)-1-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-benzylpiperidin-1-yl)-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(4-benzylpiperidin-1-yl)-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[oxidanyl(diphenyl)methyl]-1,2,3-triazol-2-yl]-[4-(phenylmethyl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-benzylpiperidino)-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28N4O2/c33-27(31-18-16-23(17-19-31)20-22-10-4-1-5-11-22)32-29-21-26(30-32)28(34,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,21,23,34H,16-20H2

> <PUBCHEM_IUPAC_INCHIKEY>
KBANKFKGVFUZGO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
452.22122615

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
452.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1CC2=CC=CC=C2)C(=O)N3N=CC(=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1CC2=CC=CC=C2)C(=O)N3N=CC(=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)O

> <PUBCHEM_CACTVS_TPSA>
71.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.22122615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  15  8
13  16  8
15  19  8
16  20  8
18  23  8
19  24  8
20  24  8
21  25  8
21  27  8
22  26  8
22  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  33  8
30  34  8
31  33  8
32  34  8
4  5  8
4  6  8
5  18  8
6  23  8

$$$$