44118304
  -OEChem-04242409022D

 24 25  0     1  0  0  0  0  0999 V2000
    3.9538    3.4239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    1.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0761    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6750    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    0.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    1.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    1.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  2  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 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44118304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
224

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAEAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgBEAAABDBShmAIyBoAQBACgAiBiAAACCAAgIAAIiAA2CKgMJiKEMRqAMCAkwBEIqAeA4KwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-bromo-5-(4-methoxyphenyl)-4,5-dihydroisoxazole

> <PUBCHEM_IUPAC_CAS_NAME>
3-bromo-5-(4-methoxyphenyl)-4,5-dihydroisoxazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-bromo-5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole

> <PUBCHEM_IUPAC_NAME>
3-bromo-5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-bromanyl-5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-bromo-5-(4-methoxyphenyl)-2-isoxazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10BrNO2/c1-13-8-4-2-7(3-5-8)9-6-10(11)12-14-9/h2-5,9H,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GPKZAXMPADQPAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
254.98949

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10BrNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
256.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2CC(=NO2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2CC(=NO2)Br

> <PUBCHEM_CACTVS_TPSA>
30.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.98949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
11  13  8
12  13  8
5  7  3
7  8  8
7  9  8
8  11  8
9  12  8

$$$$
