45488547
  -OEChem-04252402422D

 46 49  0     0  0  0  0  0  0999 V2000
    2.0000    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -1.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 34  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45488547

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAYAAAAA8QIAAAAAAAACBAAAAHgAQAAAADCzhmAYwAIPABACIAqRSQAACAAAkAAAIiIGIAMgKIDKAlTGHIQAgkACYiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(cyclopentylamino)-3-morpholin-4-ylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-(cyclopentylamino)-3-morpholin-4-ylnaphthalene-1,4-dione

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O3/c22-18-14-7-3-4-8-15(14)19(23)17(21-9-11-24-12-10-21)16(18)20-13-5-1-2-6-13/h3-4,7-8,13,20H,1-2,5-6,9-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
RFQLEMKSZIWSSK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
326.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$