21593026
  -OEChem-04262410232D

 40 41  0     0  0  0  0  0  0999 V2000
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 N   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   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   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
    7.1962   -1.2500    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
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    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
    8.9962   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   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
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21593026

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQyAILAAACIAqRSQACCAAAkAAAIiIGIAMgIIDKAlTGEIQAgkACIiccZicCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(allylamino)-3-(3-methylbut-2-enyl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-methylbut-2-enyl)-3-(prop-2-enylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-methylbut-2-enyl)-3-(prop-2-enylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-(3-methylbut-2-enyl)-3-(prop-2-enylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methylbut-2-enyl)-3-(prop-2-enylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(allylamino)-3-(3-methylbut-2-enyl)-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19NO2/c1-4-11-19-16-15(10-9-12(2)3)17(20)13-7-5-6-8-14(13)18(16)21/h4-9,19H,1,10-11H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PSFLNBLNYFPHAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
281.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
281.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C)C

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.141578849

> <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>
12  16  8
13  17  8
16  17  8
6  12  8
6  8  8
8  13  8

$$$$