56593117
  -OEChem-05122423302D

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M  END
> <PUBCHEM_COMPOUND_CID>
56593117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
801

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sAAAAAAAAAAAAAAAAAAAAWAAAAA8YMGCAAAAAAAB1AAAHgAICAAADUzBngQ9gJMAAgCqAzRnUAQSBAQgkgAemAA4eIiKZiKAkRGEcAAmzgOI2AewwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H32N4O3/c39-32(38-35-25-31(36-38)34(41,28-17-9-3-10-18-28)29-19-11-4-12-20-29)37-23-21-30(22-24-37)33(40,26-13-5-1-6-14-26)27-15-7-2-8-16-27/h1-20,25,30,40-41H,21-24H2

> <PUBCHEM_IUPAC_INCHIKEY>
OGLIKBCTFCXZEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
544.24744090

> <PUBCHEM_MOLECULAR_FORMULA>
C34H32N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
544.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)N4N=CC(=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)N4N=CC(=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)O

> <PUBCHEM_CACTVS_TPSA>
91.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.24744090

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
14  17  8
14  19  8
15  18  8
15  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  25  8
24  26  8
27  29  8
30  32  8
30  34  8
31  33  8
31  35  8
32  36  8
33  37  8
34  38  8
35  39  8
36  40  8
37  41  8
38  40  8
39  41  8
5  6  8
5  7  8
6  27  8
7  29  8

$$$$