70549783
  -OEChem-04262416402D

 46 47  0     0  0  0  0  0  0999 V2000
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 O   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
    3.7320   -2.2500    0.0000 N   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
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    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
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    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
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70549783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADCzBmAQyAILAAACIAqRSQAACAAAkAAAIiIGIAMgIIDKAlTGEIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(isopropylamino)-3-(pentylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-(pentylamino)-3-(propan-2-ylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(pentylamino)-3-(propan-2-ylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-(pentylamino)-3-(propan-2-ylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(pentylamino)-3-(propan-2-ylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(amylamino)-3-(isopropylamino)-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N2O2/c1-4-5-8-11-19-15-16(20-12(2)3)18(22)14-10-7-6-9-13(14)17(15)21/h6-7,9-10,12,19-20H,4-5,8,11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BABOPIYRCPMFSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
300.183778013

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)NC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)NC(C)C

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.183778013

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  12  8
11  18  8
12  19  8
18  21  8
19  22  8
21  22  8

$$$$