71293176
  -OEChem-04262410292D

 40 42  0     1  0  0  0  0  0999 V2000
    2.0000    3.0068    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.4827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3961    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    1.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    2.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    3.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    3.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    3.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742   -3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6142   -3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703   -2.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -1.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502   -0.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  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
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71293176

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
333

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAEAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgBAAAABrBSgmAIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgMJiKEMRqCOCCkwBEIqhfAwPAOABABEAAIAAAAIAIgABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-bromo-2-(3-isopropoxyphenyl)chromane

> <PUBCHEM_IUPAC_CAS_NAME>
6-bromo-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1-benzopyran

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-bromo-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-2<I>H</I>-chromene

> <PUBCHEM_IUPAC_NAME>
6-bromo-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-chromene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-bromanyl-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-chromene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-bromo-2-(3-isopropoxyphenyl)chroman

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19BrO2/c1-12(2)20-16-5-3-4-13(11-16)17-8-6-14-10-15(19)7-9-18(14)21-17/h3-5,7,9-12,17H,6,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PHAGABIMAWMISQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
346.05684

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
347.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC1=CC=CC(=C1)C2CCC3=C(O2)C=CC(=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC1=CC=CC(=C1)C2CCC3=C(O2)C=CC(=C3)Br

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.05684

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  17  8
16  18  8
4  8  3
7  11  8
7  9  8
8  10  8
8  12  8
9  13  8

$$$$