1017506
  -OEChem-05132411072D

 50 53  0     0  0  0  0  0  0999 V2000
    2.0000    6.6374    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    2.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -5.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    0.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -6.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    3.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    3.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    4.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    4.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -3.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -4.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -4.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -3.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -5.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -5.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -5.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -5.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -6.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -7.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -6.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -2.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -2.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.6725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    2.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    5.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    6.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    4.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1017506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAAAB0AAAHgBQAAABrAzBmAQyxIPABECIAqVSUAKCCAAlIgQIiAHObOgOZjLEtb+XOSjk1BHY65eY3/LuAgCAAAAAAAAEAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4-bromophenyl)-N-[4-(4-methyl-1-piperazinyl)phenyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(4-bromophenyl)-<I>N</I>-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-bromophenyl)-N-[4-(4-methylpiperazino)phenyl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22BrN3O2/c1-25-12-14-26(15-13-25)19-8-6-18(7-9-19)24-22(27)21-11-10-20(28-21)16-2-4-17(23)5-3-16/h2-11H,12-15H2,1H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
PXUMPNLLASGJTF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
439.08954

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
48.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.08954

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  13  8
11  14  8
13  15  8
14  16  8
15  17  8
16  17  8
19  21  8
2  19  8
2  20  8
20  23  8
21  23  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$