16202629
  -OEChem-04252401232D

 45 47  0     0  0  0  0  0  0999 V2000
    2.0000   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16202629

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQAAAADAzhmAYyAIPABACIAqRSQAACAAAkAAAIiIGIAMgKIDKAlTGHIQAgkACYiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N2O3/c1-2-3-8-19-15-16(20-9-11-23-12-10-20)18(22)14-7-5-4-6-13(14)17(15)21/h4-7,19H,2-3,8-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RYIIIHUALQHBMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
314.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCOCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCOCC3

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
13  15  8
13  19  8
15  20  8
19  21  8
20  22  8
21  22  8

$$$$