24881940
  -OEChem-05142414432D

 50 53  0     0  0  0  0  0  0999 V2000
    2.0000   -2.2258    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -4.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6048    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267    5.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    5.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6048    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -4.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 23  2  0  0  0  0
  3 25  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  6 23  1  0  0  0  0
  6 25  1  0  0  0  0
  6 49  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 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  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 18  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24881940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgBQAAABrAjBmAQwwIPAAACIAiVWUACCAAAlAgQIiIEIZOgIIDLAlZGEIQhglCDIy9cYi4COigAAEAAQAAAUAAAgACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-6-bromo-4-[[4-(1-piperidylmethyl)anilino]methylene]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-6-bromo-4-[[4-(1-piperidinylmethyl)anilino]methylidene]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>)-6-bromo-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_NAME>
(4Z)-6-bromo-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z)-6-bromanyl-4-[[[4-(piperidin-1-ylmethyl)phenyl]amino]methylidene]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-6-bromo-4-[[4-(piperidinomethyl)anilino]methylene]isoquinoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22BrN3O2/c23-16-6-9-18-19(12-16)20(22(28)25-21(18)27)13-24-17-7-4-15(5-8-17)14-26-10-2-1-3-11-26/h4-9,12-13,24H,1-3,10-11,14H2,(H,25,27,28)/b20-13-

> <PUBCHEM_IUPAC_INCHIKEY>
ZTWORKFXUOCZAV-MOSHPQCFSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
439.08954

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)CC2=CC=C(C=C2)NC=C3C4=C(C=CC(=C4)Br)C(=O)NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)CC2=CC=C(C=C2)N/C=C\3/C4=C(C=CC(=C4)Br)C(=O)NC3=O

> <PUBCHEM_CACTVS_TPSA>
61.4

> <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>
1

> <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>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
20  22  8
20  24  8
22  26  8
24  27  8
26  28  8
27  28  8

$$$$