70540801
  -OEChem-05072408152D

 39 40  0     0  0  0  0  0  0999 V2000
    4.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70540801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADCzBmAQyAILAAACIAqVSUAACAAAkAAAIiIGIAMgIIDKAlTGEIQAglACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(isopropylamino)-1,4-dioxo-2-naphthyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1,4-dioxo-3-(propan-2-ylamino)-2-naphthalenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1,4-bis(oxidanylidene)-3-(propan-2-ylamino)naphthalen-2-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(isopropylamino)-1,4-diketo-2-naphthyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O3/c1-4-12(19)18-14-13(17-9(2)3)15(20)10-7-5-6-8-11(10)16(14)21/h5-9,17H,4H2,1-3H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
AFQAHSAOGWCCGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
286.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
286.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)NC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)NC(C)C

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  16  8
15  17  8
16  18  8
17  18  8
9  10  8
9  15  8

$$$$