56593134
  -OEChem-04262415502D

 62 65  0     1  0  0  0  0  0999 V2000
    6.3301    0.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   -1.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -0.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6783    0.0000 C   0  0  3  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
    7.1962    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1783    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
    9.5516   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9583   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -1.0309    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
   10.9528   -2.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742   -1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3705   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5697   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3596   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1877   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7773   -4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4832    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7718   -4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2922   -0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    4.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    4.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    2.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.1533    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
   10.2615    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
    8.5732   -2.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3173   -1.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2093   -2.2353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539   -3.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681    0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9762   -3.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6893   -1.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4128   -4.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5480    0.9869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0240   -4.7447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8586    0.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 52  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  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 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
 24 28  1  0  0  0  0
 24 54  1  0  0  0  0
 25 29  2  0  0  0  0
 25 55  1  0  0  0  0
 26 30  2  0  0  0  0
 26 56  1  0  0  0  0
 27 31  2  0  0  0  0
 27 57  1  0  0  0  0
 28 32  2  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593134

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAICAAADGzhngY/gJMABgCqAzRnUAQSBAQgkgAemAA4eIiKZiKAkRGEcAAmzgOI2AewwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-[2-(3-methoxypropyl)-1-piperidyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[hydroxy(diphenyl)methyl]-2-triazolyl]-[2-(3-methoxypropyl)-1-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(3-methoxypropyl)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-(3-methoxypropyl)piperidino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30N4O3/c1-32-18-10-16-22-15-8-9-17-28(22)24(30)29-26-19-23(27-29)25(31,20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-7,11-14,19,22,31H,8-10,15-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KQJQBFBNGWOZSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
434.23179083

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
434.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCCC1CCCCN1C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCCC1CCCCN1C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
80.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.23179083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
18  19  8
20  23  8
20  25  8
21  24  8
21  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  31  8
30  32  8
5  6  8
5  7  8
6  18  8
7  19  8
8  13  3

$$$$