20725727
  -OEChem-05142401442D

 44 45  0     0  0  0  0  0  0999 V2000
    4.5981   -0.0000    0.0000 Ac  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    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    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    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
    6.0747    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
20725727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAzBmAQyAILAAACIAqRSQACCAAAkAAAIiIGIBMgIIDKAlTGEIQhggACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
actinium;[3-(benzylamino)-1,4-dioxo-2-naphthyl]-propyl-azanide

> <PUBCHEM_IUPAC_CAS_NAME>
actinium;[1,4-dioxo-3-[(phenylmethyl)amino]-2-naphthalenyl]-propylazanide

> <PUBCHEM_IUPAC_NAME_MARKUP>
actinium;[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-propylazanide

> <PUBCHEM_IUPAC_NAME>
actinium;[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-propylazanide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
actinium;[1,4-bis(oxidanylidene)-3-[(phenylmethyl)amino]naphthalen-2-yl]-propyl-azanide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
actinium;[3-(benzylamino)-1,4-diketo-2-naphthyl]-propyl-azanide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O2.Ac/c1-2-12-21-17-18(22-13-14-8-4-3-5-9-14)20(24)16-11-7-6-10-15(16)19(17)23;/h3-11H,2,12-13H2,1H3,(H2,21,22,23,24);/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
QCDXLRYVRORHKM-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
546.17240

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19AcN2O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
546.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC[N-]C1=C(C(=O)C2=CC=CC=C2C1=O)NCC3=CC=CC=C3.[Ac]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC[N-]C1=C(C(=O)C2=CC=CC=C2C1=O)NCC3=CC=CC=C3.[Ac]

> <PUBCHEM_CACTVS_TPSA>
47.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.17240

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  4  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  18  8
16  19  8
17  21  8
17  22  8
18  19  8
21  23  8
22  24  8
23  25  8
24  25  8
8  15  8
8  9  8
9  16  8

$$$$