69803356
  -OEChem-05072400312D

 41 43  0     1  0  0  0  0  0999 V2000
    5.3147    1.8209    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.1736    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3147   -0.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.1791    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6691    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134   -2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -0.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    0.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    0.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    0.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    0.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -2.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498   -1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -2.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -3.4274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -2.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996   -0.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    2.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485   -0.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485    1.6538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69803356

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAACBAAAAHgIQAAAADC7BmAQyAIPAAACIAqRSQAACAAAkAAAIiIGIAshIYDKBlTGUIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-3-[(1-ethylpyrrolidin-2-yl)methylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-3-[(1-ethyl-2-pyrrolidinyl)methylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-3-[(1-ethylpyrrolidin-2-yl)methylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-chloro-3-[(1-ethylpyrrolidin-2-yl)methylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-3-[(1-ethylpyrrolidin-2-yl)methylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-3-[(1-ethylpyrrolidin-2-yl)methylamino]-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19ClN2O2/c1-2-20-9-5-6-11(20)10-19-15-14(18)16(21)12-7-3-4-8-13(12)17(15)22/h3-4,7-8,11,19H,2,5-6,9-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IVZZKSYZFBJEDZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
318.1135055

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
318.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCC1CNC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCCC1CNC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.1135055

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  19  8
17  20  8
19  21  8
20  22  8
21  22  8
6  10  3

$$$$