70955280
  -OEChem-05082421522D

 40 40  0     1  0  0  0  0  0999 V2000
    5.4641    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 21  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  CHG  2   6   1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70955280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAICAAADAThmAYyBoAABgCKAqBSAAACCAAkIAAIiAEGCMgPNjKENRqLOSCkwBELqYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]butan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]-1-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]butan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]butan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-[2-azido-2-(2-hydroxyethyloxy)ethoxy]phenyl]butan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]butan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19N3O4/c1-2-4-13(19)11-5-3-6-12(9-11)21-10-14(16-17-15)20-8-7-18/h3,5-6,9,14,18H,2,4,7-8,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LTADOTCKRBOPEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
293.13755610

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
293.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)C1=CC(=CC=C1)OCC(N=[N+]=[N-])OCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)C1=CC(=CC=C1)OCC(N=[N+]=[N-])OCCO

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.13755610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  12  3
14  15  8
14  17  8
16  19  8
17  19  8
5  6  1
9  15  8
9  16  8

$$$$