71300355
  -OEChem-05052409072D

 59 61  0     1  0  0  0  0  0999 V2000
    4.7494    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.9338    6.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    6.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    2.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    5.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    2.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    2.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    2.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    6.9869    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5357    4.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9338    5.9523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7998    5.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0678    4.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1738    5.9869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6938    5.9869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7998    4.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    3.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    5.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    5.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    3.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    4.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838    6.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    4.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    7.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    6.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    6.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    3.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    3.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    5.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    4.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    6.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    6.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392    5.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    6.2897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    6.9797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    7.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676    7.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505    6.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    7.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    7.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    8.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770    7.9940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926    7.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    7.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    6.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    7.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238    6.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    2.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    2.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    5.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    4.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    5.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0528    2.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  2  1  1  0  0  0
  2 43  1  0  0  0  0
 16  3  1  1  0  0  0
  3 44  1  0  0  0  0
 18  4  1  6  0  0  0
  4 51  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  6 53  1  0  0  0  0
  7 22  2  0  0  0  0
  8 24  1  0  0  0  0
  8 54  1  0  0  0  0
  9 31  1  0  0  0  0
  9 59  1  0  0  0  0
 10 32  2  0  0  0  0
 17 11  1  1  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 39  1  0  0  0  0
 12 32  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  1  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  1  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 27  2  0  0  0  0
 23 30  1  0  0  0  0
 24 27  1  0  0  0  0
 25 32  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 31  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
 30 52  1  0  0  0  0
 31 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
M  CHG  2   1  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
71300355

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyBoPAAgCIAqFSEAKCAAAgIAAIiIHOCMgJNz6KkTKEcAAn8BEJmQf+/veugAABAAAYAADAAAYQADAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
[(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylammonium;chloride

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

> <PUBCHEM_IUPAC_NAME>
[(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium;chloride

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);1H/t12-,13-,14+,17+,21-,22+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
SVDOODSCHVSYEK-IFLJXUKPSA-N

> <PUBCHEM_EXACT_MASS>
496.1248581

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25ClN2O9

> <PUBCHEM_MOLECULAR_WEIGHT>
496.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)[NH+](C)C)O)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@H]2[C@@H]([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)[NH+](C)C)O)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
203

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.1248581

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
17  11  5
13  35  5
15  37  5
14  2  5
23  27  8
23  30  8
27  31  8
16  3  5
30  33  8
31  34  8
33  34  8
18  4  6

$$$$