54741723
  -OEChem-05042412072D

 55 58  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
    6.9338   -1.6797    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
    6.9338    2.3203    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
    3.4075    2.3445    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
    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
    6.0678    0.8203    0.0000 C   0  0  1  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
    6.9338   -0.6797    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
    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
    8.6938   -0.7143    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
    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
    9.5998   -0.2005    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
    3.4037    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.7143    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
   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
    6.8039    0.2453    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
    6.3969   -0.9897    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
    5.8054   -1.7071    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
    7.4707   -1.9897    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
    8.1417   -2.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155   -2.0304    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 30  1  0  0  0  0
 13  2  1  6  0  0  0
  2 39  1  0  0  0  0
 15  3  1  6  0  0  0
  3 46  1  0  0  0  0
  4 19  1  0  0  0  0
  4 47  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 28  2  0  0  0  0
  9 31  1  0  0  0  0
  9 55  1  0  0  0  0
 14 10  1  6  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 38  1  0  0  0  0
 11 28  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 15  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 20  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  6  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 26  1  0  0  0  0
 21 29  2  0  0  0  0
 22 28  1  0  0  0  0
 23 27  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  CHG  1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
54741723

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgIQCAAADX7hmCYyBoPAAgCIAqFSEAKCAAAgJQAIiIHOCsgJNz6LkzKEcAAn8BEJmQf+7vSugCABIAAZAADAQAZQADIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32)/p+1/t10-,14-,15+,17+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RNIADBXQDMCFEN-IWVLMIASSA-O

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
477.1064684

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22ClN2O8+

> <PUBCHEM_MOLECULAR_WEIGHT>
477.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[NH+](C)C1C2C(C3C(=C)C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[NH+](C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.1064684

> <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>
14  10  6
12  34  6
16  37  6
13  2  6
26  27  8
26  30  8
27  31  8
15  3  6
30  32  8
31  33  8
32  33  8

$$$$