54747703
  -OEChem-04262418222D

 57 60  0     1  0  0  0  0  0999 V2000
   10.5194   -1.7573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837   -1.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    2.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    2.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    2.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194    2.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.7143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5357    0.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.1797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7998   -0.1797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9338   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.8203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1738   -0.7143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6938   -0.7143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7998    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1838   -1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855   -1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -1.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -1.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054   -1.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505   -1.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676   -2.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171   -1.8907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    2.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770   -2.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041   -3.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169   -2.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -1.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -1.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -2.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675   -2.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155    2.6711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105   -0.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105    1.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.7142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
 15  2  1  1  0  0  0
  2 43  1  0  0  0  0
 17  3  1  1  0  0  0
  3 50  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 21  2  0  0  0  0
  7 24  1  0  0  0  0
  7 52  1  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
 16 10  1  6  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 39  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  1  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  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 29  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  2  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 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  CHG  1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
54747703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgIQCAAADW7BmCQyBoPAAgCIAqFSEAKCAAAgJQAIiIHOCsgJJz6LkjKEcAAn8BEJmQf+/veugCABIAAZAADAQAZAADIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,4aS,11S,11aR,12aS)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[(1S,4aS,11S,11aR,12aS)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,4<I>a</I><I>S</I>,11<I>S</I>,11<I>a</I><I>R</I>,12<I>a</I><I>S</I>)-3-carbamoyl-10-chloro-4,4<I>a</I>,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11<I>a</I>,12,12<I>a</I>-tetrahydrotetracen-1-yl]-dimethylazanium

> <PUBCHEM_IUPAC_NAME>
[(1S,4aS,11S,11aR,12aS)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,4aS,11S,11aR,12aS)-3-aminocarbonyl-10-chloranyl-11-methyl-4,4a,6,7,11-pentakis(oxidanyl)-2,5-bis(oxidanylidene)-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S,4aS,11S,11aR,12aS)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-2,5-diketo-11-methyl-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/p+1/t7-,8+,15+,21+,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DHPRQBPJLMKORJ-VUAWCVDCSA-O

> <PUBCHEM_XLOGP3>
-1.3

> <PUBCHEM_EXACT_MASS>
479.1221184

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24ClN2O8+

> <PUBCHEM_MOLECULAR_WEIGHT>
479.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)[NH+](C)C)O

> <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=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)[NH+](C)C)O

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.1221184

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  10  6
12  34  6
13  35  5
15  2  5
22  25  8
22  29  8
25  30  8
29  32  8
17  3  5
30  33  8
32  33  8

$$$$