31118
  -OEChem-05062418232D

 42 44  0     0  0  0  0  0  0999 V2000
    7.1962    1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 N   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   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    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
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  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 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31118

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgIQAAAADA7hmAYwAIPABACIAqRSQAACAAAkAAAIiIGIAshKIDKB1TGHIQAgkACYiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-3-(3-morpholinopropylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-3-[3-(4-morpholinyl)propylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-3-(3-morpholin-4-ylpropylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-chloro-3-(3-morpholin-4-ylpropylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-3-(3-morpholin-4-ylpropylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-3-(3-morpholinopropylamino)-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19ClN2O3/c18-14-15(19-6-3-7-20-8-10-23-11-9-20)17(22)13-5-2-1-4-12(13)16(14)21/h1-2,4-5,19H,3,6-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
RPUHFSULFZXFBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
334.1084202

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
334.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1CCCNC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1CCCNC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.1084202

> <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>
16  17  8
16  20  8
17  21  8
20  22  8
21  23  8
22  23  8

$$$$