8152856
  -OEChem-11150716542D

 44 45  0     0  0  0  0  0  0999 V2000
    7.1962    0.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 21  1  0  0  0  0
 12 30  1  0  0  0  0
 13 22  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8152856

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBYAAABrAzBmAYyxoLiBACoAyVyUACSCAAhIgQaiIC+bLgMZqLEsbuUMChk2BHI6hewwIAOAEAAEAAAAAAAgAAgAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(3-bromophenyl)propylideneamino]-2-[(4-methoxyphenyl)amino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(3-bromophenyl)propylideneamino]-2-[(4-methoxyphenyl)amino]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(3-bromophenyl)propylideneamino]-2-[(4-methoxyphenyl)amino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(3-bromophenyl)propylideneamino]-2-[(4-methoxyphenyl)amino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(3-bromophenyl)propylideneamino]-2-[(4-methoxyphenyl)amino]acetamide

> <PUBCHEM_NIST_INCHI>
InChI=1/C18H20BrN3O2/c1-3-17(13-5-4-6-14(19)11-13)21-22-18(23)12-20-15-7-9-16(24-2)10-8-15/h4-11,20H,3,12H2,1-2H3,(H,22,23)/b21-17-/f/h22H

> <PUBCHEM_CACTVS_XLOGP>
4.5

> <PUBCHEM_CACTVS_EXACT_MASS>
389.074

> <PUBCHEM_OPENEYE_MF>
C18H20BrN3O2

> <PUBCHEM_OPENEYE_MW>
390.274

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=NNC(=O)CNC1=CC=C(C=C1)OC)C2=CC(=CC=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C(=N/NC(=O)CNC1=CC=C(C=C1)OC)/C2=CC(=CC=C2)Br

> <PUBCHEM_CACTVS_TPSA>
62.7

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
389.074

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  17  8
12  21  8
13  22  8
16  19  8
17  20  8
18  19  8
18  20  8
21  23  8
22  23  8
9  12  8
9  13  8

$$$$