45488890
  -OEChem-05102421082D

 51 54  0     0  0  0  0  0  0999 V2000
    6.3301    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505   -1.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45488890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAYAAAAA8QIAAAAAAAACBAAAAHgAQAAAADSzBmAQyAIPAAACIAqRSQAACAAAkAAAIiIGIAMgIIDKAlTGEIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(cyclopentylamino)-3-(4-methyl-1-piperidyl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-(cyclopentylamino)-3-(4-methyl-1-piperidinyl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(cyclopentylamino)-3-(4-methylpiperidin-1-yl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-(cyclopentylamino)-3-(4-methylpiperidin-1-yl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(cyclopentylamino)-3-(4-methylpiperidin-1-yl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(cyclopentylamino)-3-(4-methylpiperidino)-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O2/c1-14-10-12-23(13-11-14)19-18(22-15-6-2-3-7-15)20(24)16-8-4-5-9-17(16)21(19)25/h4-5,8-9,14-15,22H,2-3,6-7,10-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WYBLHKKCMDFBTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
338.199428076

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4CCCC4

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.199428076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$