56593033
  -OEChem-04252407132D

 56 59  0     1  0  0  0  0  0999 V2000
    2.8660    2.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060   -1.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -0.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2263   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -2.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421   -1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8376   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4556   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0452   -4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7512    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0398   -4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5602   -0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    4.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8412   -2.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5852   -1.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4773   -2.2353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219   -3.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3360    0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2441   -3.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572   -1.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808   -4.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8160    0.9869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2919   -4.7447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1266    0.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 46  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  2  0  0  0  0
 23 49  1  0  0  0  0
 24 28  2  0  0  0  0
 24 50  1  0  0  0  0
 25 29  2  0  0  0  0
 25 51  1  0  0  0  0
 26 30  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAICAAADGzhngY/gJMABgCqAzRnUAQSBAQgkgAemAA4eIiKZiKAkRGFcAAmzgOY2AeQwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O3/c1-30-17-20-14-8-9-15-26(20)22(28)27-24-16-21(25-27)23(29,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,16,20,29H,8-9,14-15,17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LSXLDKIWQMQUDR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
406.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC1CCCCN1C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC1CCCCN1C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
80.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
16  19  8
17  21  8
17  23  8
18  22  8
18  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  29  8
28  30  8
5  6  8
5  7  8
6  16  8
7  19  8
8  13  3

$$$$