49786905
  -OEChem-05032423172D

 58 62  0     0  0  0  0  0  0999 V2000
    6.0125    2.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226   -4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    1.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    1.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -3.3005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106    3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    4.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    3.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5045    2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5045    4.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4106    2.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4106    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    5.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895   -2.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -2.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7816   -3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -3.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658   -5.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    3.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    3.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    0.3798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    1.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    1.6557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    4.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    4.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    4.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    3.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4973    1.6211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4973    4.9304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439   -0.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    5.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    5.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9463    2.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9463    4.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    6.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792   -2.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -1.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424   -4.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -6.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -6.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -5.1562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  2  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  7 47  1  0  0  0  0
  8 32  1  0  0  0  0
  8 34  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 18  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  1  0  0  0  0
 16 24  2  0  0  0  0
 17 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
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 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 22 44  1  0  0  0  0
 23 27  1  0  0  0  0
 23 45  1  0  0  0  0
 24 28  1  0  0  0  0
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 25 29  2  0  0  0  0
 25 48  1  0  0  0  0
 26 29  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
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 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
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 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49786905

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAADB9AAAHgAYAAAADAzhngY+xtLIFACqAzV3VASCjCQxsiAY2CC+fJgOZuLEsbuXOCjm1BHY6Aew0LAOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(6-methoxy-3-pyridyl)-2-[5-(2-naphthyloxymethyl)-4-phenyl-triazol-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(6-methoxy-3-pyridinyl)-2-[5-(2-naphthalenyloxymethyl)-4-phenyl-1-triazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(6-methoxypyridin-3-yl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(6-methoxypyridin-3-yl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(6-methoxypyridin-3-yl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyl-1,2,3-triazol-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(6-methoxy-3-pyridyl)-2-[5-(2-naphthoxymethyl)-4-phenyl-triazol-1-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H23N5O3/c1-34-26-14-12-22(16-28-26)29-25(33)17-32-24(27(30-31-32)20-8-3-2-4-9-20)18-35-23-13-11-19-7-5-6-10-21(19)15-23/h2-16H,17-18H2,1H3,(H,29,33)

> <PUBCHEM_IUPAC_INCHIKEY>
QVPJJIZGBNPDJO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
465.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C27H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
465.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NC=C(C=C1)NC(=O)CN2C(=C(N=N2)C3=CC=CC=C3)COC4=CC5=CC=CC=C5C=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NC=C(C=C1)NC(=O)CN2C(=C(N=N2)C3=CC=CC=C3)COC4=CC5=CC=CC=C5C=C4

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  21  8
13  22  8
14  17  8
14  19  8
15  16  8
15  17  8
15  23  8
16  20  8
16  24  8
19  20  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  29  8
27  28  8
30  31  8
30  32  8
31  33  8
33  34  8
4  5  8
4  9  8
5  6  8
6  10  8
8  32  8
8  34  8
9  10  8

$$$$