56932095
  -OEChem-05082411252D

 36 37  0     0  0  0  0  0  0999 V2000
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8100    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 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56932095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQwAILAAACIAqRSQACCAAAkAAAIiIGIAMgIIDKAlTGEIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2O2/c1-3-9-17-13-14(18-10-4-2)16(20)12-8-6-5-7-11(12)15(13)19/h3-8,17-18H,1-2,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
LRFLLIGBTXITGP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
268.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
268.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  15  8
12  16  8
15  16  8
7  11  8
7  8  8
8  12  8

$$$$