634580
  -OEChem-05102418372D

 57 61  0     0  0  0  0  0  0999 V2000
    8.0622   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    4.5000    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 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  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 22  1  0  0  0  0
 17 41  1  0  0  0  0
 18 23  2  0  0  0  0
 18 42  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 25  1  0  0  0  0
 20 45  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
634580

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACBUAAAHgAQAAAADAzBmAQywIPAAACIAqRSQACCAAAlAgAIiAGIZMgIYDLAlbGUIQhgkADIyccZiYCOiAAAAAAQAAAQAAAAACAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-methylphenyl)amino]-3-(4-phenylpiperazin-1-yl)naphthalene-1,4-dione

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25N3O2/c1-19-11-13-20(14-12-19)28-24-25(27(32)23-10-6-5-9-22(23)26(24)31)30-17-15-29(16-18-30)21-7-3-2-4-8-21/h2-14,28H,15-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PEUYUGRMTKXCEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
423.19467705

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)N4CCN(CC4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)N4CCN(CC4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.19467705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

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

$$$$