68955705
  -OEChem-04252411512D

 56 58  0     1  0  0  0  0  0999 V2000
    8.5194    1.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    7.5185    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    1.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    5.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    2.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    5.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    5.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    5.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    1.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.5779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0678    3.5779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9338    2.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7998    2.5779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1738    2.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7998    3.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    4.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    4.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    2.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    3.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    4.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    3.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    4.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    3.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    3.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    1.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    1.7405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    5.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    0.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    1.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    0.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    0.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    1.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    0.7395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    0.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    5.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    5.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    2.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    3.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    2.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0528    5.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    7.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 56  1  0  0  0  0
 14  3  1  6  0  0  0
  3 39  1  0  0  0  0
 15  4  1  6  0  0  0
  4 40  1  0  0  0  0
  5 20  1  0  0  0  0
  5 49  1  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8 24  1  0  0  0  0
  8 50  1  0  0  0  0
  9 30  2  0  0  0  0
 10 32  1  0  0  0  0
 10 55  1  0  0  0  0
 17 11  1  6  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 30  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  1  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  6  0  0  0
 17 21  1  0  0  0  0
 17 38  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 30  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68955705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAGAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgIQCAAADX7hmCYyBoNAAgCIAqFSEAKCAAAgJQAIiAHOCsgJNz6LkzKEcAAn4BEJmQf+7vSugCABIAAZAADAQAZQADIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,4aS,5S,5aR,12aR)-7-chloro-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>
(4S,4aS,5S,5aR,12aR)-7-chloro-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>
(4<I>S</I>,4<I>a</I><I>S</I>,5<I>S</I>,5<I>a</I><I>R</I>,12<I>a</I><I>R</I>)-7-chloro-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>
(4S,4aS,5S,5aR,12aR)-7-chloro-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>
(4S,4aS,5S,5aR,12aR)-7-chloranyl-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>
(4S,4aS,5S,5aR,12aR)-7-chloro-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/C22H21ClN2O8.ClH/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);1H/t10-,14+,15+,17+,22+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
WCLSAXUUHHHWCS-OPMUMSDBSA-N

> <PUBCHEM_EXACT_MASS>
512.0753211

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22Cl2N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
513.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(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.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(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.Cl

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.0753211

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
17  11  6
13  35  5
16  37  6
25  26  8
25  31  8
26  32  8
14  3  6
31  33  8
32  34  8
33  34  8
15  4  6

$$$$