54713171
  -OEChem-04262421462D

 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
    2.8427    7.6162    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
    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  3  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  3  0  0  0  0  0  0  0  0  0
    5.7998    5.1380    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1738    4.6033    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7998    6.1380    0.0000 C   0  0  0  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    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
    2.2678    6.1588    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
    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
    1.4037    6.6621    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
    4.0726    4.5180    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
    6.3391    5.4438    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
    3.6693    7.6129    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
    2.2334    7.7309    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
    7.2155    7.9888    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 38  1  0  0  0  0
  3 14  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  1  0  0  0  0
  4 48  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 23  1  0  0  0  0
  7 50  1  0  0  0  0
  8 29  2  0  0  0  0
  9 31  1  0  0  0  0
  9 55  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 29  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  0  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 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  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
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  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
 30 32  2  0  0  0  0
 30 49  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>
54713171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
998

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyBoNAAgCIAqFSEAKCAAAgIAAIiAHOCMgJNz6KkTKEcAAn4BEJmQf+7vSugAABAAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(12<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,10,11,12<I>a</I>-pentahydroxy-6-methylidene-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(12aR)-4-(dimethylamino)-6-methylidene-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-diketo-6-methylene-4,4a,5,5a-tetrahydrotetracene-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;/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31);1H/t10?,14?,15?,17?,22-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
VXPSARQTYDZXAO-ONECEPMTSA-N

> <PUBCHEM_EXACT_MASS>
478.1142934

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23ClN2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
478.9

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1C2C(C3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.1142934

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  3
12  14  3
15  21  3
13  2  6
24  25  8
24  30  8
25  31  8
14  3  3
30  32  8
31  33  8
32  33  8

$$$$