54687245
  -OEChem-04242411172D

 62 64  0     1  0  0  0  0  0999 V2000
    4.5053    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    7.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    7.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    4.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    7.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    7.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    3.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0678    6.1794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9338    4.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.1794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1738    4.6447    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7998    6.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    4.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    6.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    5.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    5.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    6.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    6.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    6.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    4.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    3.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    6.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    5.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    6.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3796    3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    4.5594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353    4.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    4.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    4.5594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    4.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    4.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    7.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    3.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    2.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    2.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    2.8511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    3.6953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    7.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    8.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    4.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    6.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    5.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0528    8.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0634    2.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129    2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    3.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3439    3.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    2.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515    2.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 62  1  0  0  0  0
 13  2  1  6  0  0  0
  2 42  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 49  1  0  0  0  0
  5 24  1  0  0  0  0
  5 50  1  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
  7 55  1  0  0  0  0
  8 30  2  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 26  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 30  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 31  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  2  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687245

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
971

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADWzBmAQyxoNAAgCIAqVSUAKCAAAhIgAIiAHObMgJJz7KkLOEcAhn4BFJ2Qe+zvCugEABQAAaAADAgAaAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(12<I>a</I><I>R</I>)-4,7-bis(dimethylamino)-1,10,11,12<I>a</I>-tetrahydroxy-3,12-dioxo-4<I>a</I>,5,5<I>a</I>,6-tetrahydro-4<I>H</I>-tetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);1H/t9?,11?,17?,23-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
WTJXVDPDEQKTCV-GBTZMIKPSA-N

> <PUBCHEM_EXACT_MASS>
493.1615779

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28ClN3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
493.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.Cl

> <PUBCHEM_CACTVS_TPSA>
165

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
493.1615779

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  3
15  19  3
13  2  6
22  25  8
22  26  8
25  29  8
26  31  8
29  32  8
31  32  8
16  9  3

$$$$