68985691
  -OEChem-04252407092D

 38 40  0     0  0  0  0  0  0999 V2000
    4.7320   -2.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551    0.9563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830    3.6299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -4.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -2.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -3.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -3.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -2.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -0.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    2.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    3.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    2.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201   -4.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -4.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186    4.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    3.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68985691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAAABwAAAHgAQAAAADQzhngYyhpJIFECoAy1y1ASCiCAvYiAIiKG3rNgPZrqEtTufOSrmxBGaqYf6/D7OIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]oxazol-4-yl]methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-oxazolyl]methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]methanamine

> <PUBCHEM_IUPAC_NAME>
[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]methanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]-1,3-oxazol-4-yl]methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]oxazol-4-yl]methylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O3/c1-18-13-5-4-11(15-17-12(7-16)9-20-15)6-14(13)19-8-10-2-3-10/h4-6,9-10H,2-3,7-8,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BAAGFVKQEIYSJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
274.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
274.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CO2)CN)OCC3CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CO2)CN)OCC3CC3

> <PUBCHEM_CACTVS_TPSA>
70.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  12  8
11  13  8
12  14  8
13  15  8
14  15  8
17  18  8
3  16  8
3  18  8
4  16  8
4  17  8

$$$$