31903
  -OEChem-06181322282D

 32 33  0     0  0  0  0  0  0999 V2000
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.3660    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
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    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
    6.3301    0.5000    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
    7.2241   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADIyBmAAyAILAAACIAqRSQAACAAAkAgAIiAGAAMgIIDKAlTGEIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME>
2-(tert-butylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(tert-butylamino)naphthalene-1,4-dione

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15NO2/c1-14(2,3)15-11-8-12(16)9-6-4-5-7-10(9)13(11)17/h4-8,15H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UHMMBLVNMHQUSM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
229.110279

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
229.2744

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

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

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.110279

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  14  8
12  15  8
14  16  8
15  17  8
16  17  8

$$$$