44246714
  -OEChem-05112420392D

 56 58  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    7.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    7.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    4.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    7.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    7.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    7.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    3.6034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.1655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0678    6.1380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9338    4.6380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7998    5.1380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1738    4.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7998    6.1380    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9338    6.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    6.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    6.1588    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2678    5.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    4.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    6.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    5.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    6.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    6.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    3.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    4.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    6.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    5.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    6.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    4.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    4.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392    5.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    4.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    6.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    5.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    7.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    3.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    3.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    2.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    2.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    2.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    3.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    3.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    3.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238    3.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    4.7834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    6.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    5.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0528    8.0318    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 56  1  0  0  0  0
 13  2  1  6  0  0  0
  2 40  1  0  0  0  0
 14  3  1  6  0  0  0
  3 41  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7 23  2  0  0  0  0
  8 26  2  0  0  0  0
  9 31  1  0  0  0  0
  9 55  1  0  0  0  0
 16 10  1  6  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 26  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 34  1  6  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 36  1  6  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44246714

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
944

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBAAAAHgAQCAAADXzhmAYyBoNAAgCIAqFSEAICAAAkIAAIiAHOCMgINj6KlTKEcUAn8BEImQe+//fugAABAAAYAADAAAaUADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,5<I>a</I><I>S</I>,12<I>a</I><I>S</I>)-4-(dimethylamino)-5,10,12<I>a</I>-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4<I>a</I>,5,5<I>a</I>,11<I>a</I>-tetrahydro-4<I>H</I>-tetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraketo-6-methylene-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-6,10,12-15,17,25,27,32H,1H2,2-3H3,(H2,23,31);1H/t10-,12?,13?,14-,15+,17+,22+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QLDITMUXIVQWNL-FROUXQBISA-N

> <PUBCHEM_EXACT_MASS>
478.1142934

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23ClN2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
478.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1C2C(C3C(C(=O)C4=C(C3=C)C=CC=C4O)C(=O)C2(C(=O)C(C1=O)C(=O)N)O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)[C@H]1[C@@H]2[C@H]([C@H]3C(C(=O)C4=C(C3=C)C=CC=C4O)C(=O)[C@@]2(C(=O)C(C1=O)C(=O)N)O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
175

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.1142934

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
16  10  6
12  34  6
15  36  6
17  23  3
13  2  6
20  26  3
24  25  8
24  30  8
25  31  8
14  3  6
30  32  8
31  33  8
32  33  8

$$$$