56593130
  -OEChem-05072416122D

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M  END
> <PUBCHEM_COMPOUND_CID>
56593130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAACx1AAAHgAICAAADEzBngQ9gJMAAgCqAzRnUASSBAQgkgAemAA4fIiKZiKAkRGEcAhmzgOI2AeQwOAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dihydro-1H-isoquinolin-2-yl-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dihydro-1H-isoquinolin-2-yl-[4-[hydroxy(diphenyl)methyl]-2-triazolyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4-dihydro-1<I>H</I>-isoquinolin-2-yl-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_NAME>
3,4-dihydro-1H-isoquinolin-2-yl-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dihydro-1H-isoquinolin-2-yl-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22N4O2/c30-24(28-16-15-19-9-7-8-10-20(19)18-28)29-26-17-23(27-29)25(31,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-14,17,31H,15-16,18H2

> <PUBCHEM_IUPAC_INCHIKEY>
MWFPWPSSYHNDKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
410.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC2=CC=CC=C21)C(=O)N3N=CC(=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC2=CC=CC=C21)C(=O)N3N=CC(=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)O

> <PUBCHEM_CACTVS_TPSA>
71.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.17427596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  11  8
10  15  8
11  16  8
14  21  8
15  19  8
16  20  8
17  22  8
17  24  8
18  23  8
18  25  8
19  20  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  30  8
29  31  8
4  5  8
4  6  8
5  14  8
6  21  8

$$$$