54704426
 OpenBabel05082101102D

 58 60  0  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
    7.1837    3.7316    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
    2.8427    7.6162    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
    1.4037    4.6138    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
    1.4075    7.6621    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  2  0  0  0  0  0  0  0  0  0
    5.7998    5.1380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9338    4.6380    0.0000 C   0  0  0  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
    3.1738    4.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6938    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  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
    7.5998    5.1172    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    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  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
    6.1838    3.7431    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
    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
    8.5310    6.7157    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
    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
    5.7933    4.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353    4.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    4.1630    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
    5.6505    4.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676    3.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    3.4270    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
    6.8675    3.1983    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
    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
    2.2334    7.7309    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 58  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  1  0  0  0  0
  5 51  1  0  0  0  0
  6 23  1  0  0  0  0
  6 52  1  0  0  0  0
  7 22  2  0  0  0  0
  8 30  1  0  0  0  0
  8 57  1  0  0  0  0
  9 31  2  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 31  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  6  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  6  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15  2  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 10  1  0  0  0  0
 16 22  1  0  0  0  0
 16 38  1  1  0  0  0
 17  3  1  1  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 30  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 32  2  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
 29 50  1  0  0  0  0
 30 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54704426

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
971

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADWzBmAQyBoNAAgCIAqFSEAKCAAAgIAAIiAHOCMgJJz6KkTKEcAAn4BEJmQf+/veugAABAAAYAADAAAYAADAAAAAAAAAAAA==

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

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1H/t9-,10-,15-,21+,22-;/m0./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
YCIHPQHVWDULOY-FMZCEJRJSA-N

>  <PUBCHEM_EXACT_MASS>
480.129944

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H25ClN2O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
480.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl

>  <PUBCHEM_CACTVS_TPSA>
182

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.129944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
16  10  6
12  34  6
13  35  6
15  2  6
21  25  8
21  27  8
25  30  8
27  32  8
17  3  5
30  33  8
32  33  8

$$$$
