56951849
  -OEChem-04192416142D

 54 58  0     0  0  0  0  0  0999 V2000
    8.0622   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 42  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  2  0  0  0  0
 21 45  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56951849

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
697

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACBUAAAHgAQAAAADAzBmAQwwIPAAACIAqRSQACCAAAlAgAIiAGIZMgIYDLAlbGUIQhgkADIyccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-anilino-3-(4-phenylpiperazin-1-yl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-anilino-3-(4-phenyl-1-piperazinyl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-anilino-3-(4-phenylpiperazin-1-yl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-anilino-3-(4-phenylpiperazin-1-yl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylazanyl-3-(4-phenylpiperazin-1-yl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-anilino-3-(4-phenylpiperazino)-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23N3O2/c30-25-21-13-7-8-14-22(21)26(31)24(23(25)27-19-9-3-1-4-10-19)29-17-15-28(16-18-29)20-11-5-2-6-12-20/h1-14,27H,15-18H2

> <PUBCHEM_IUPAC_INCHIKEY>
QRQMCRTZQGXCKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
409.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  17  8
11  18  8
14  16  8
14  19  8
16  20  8
17  21  8
18  22  8
19  24  8
20  25  8
21  26  8
22  26  8
23  27  8
23  28  8
24  25  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$