70476424
  -OEChem-04252412312D

 71 71  0     1  0  0  0  0  0999 V2000
    8.1212    0.8660    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0498    8.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    5.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997    8.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0498    4.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7982    4.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196    7.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354    4.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    4.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1212   11.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3013    8.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    6.1774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    7.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9158    7.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0498    7.7049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1837    6.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2898    7.7396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8097    7.7396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9158    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0498    5.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2898    5.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7158    7.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    7.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    5.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    6.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2997    8.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7158    6.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6469    7.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412    9.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731    9.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6469    5.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196    5.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5907    7.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5907    6.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1903    8.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6552    6.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    8.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    8.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8330    8.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9835    9.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7664    8.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    9.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852    4.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9835    9.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398    8.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    9.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    9.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250    8.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769    8.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7136    9.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    9.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    4.6119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3315    4.3541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1265    7.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1265    5.8503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    5.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    6.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1687    4.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5242    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    6.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6581   12.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843   12.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
 21  2  1  1  0  0  0
  2 48  1  0  0  0  0
 22  3  1  1  0  0  0
  3 49  1  0  0  0  0
 24  4  1  6  0  0  0
  4 50  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  6 58  1  0  0  0  0
  7 30  1  0  0  0  0
  7 59  1  0  0  0  0
  8 29  2  0  0  0  0
  9 37  1  0  0  0  0
  9 64  1  0  0  0  0
 10 38  2  0  0  0  0
 11 65  1  0  0  0  0
 12 66  1  0  0  0  0
 13 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 16 70  1  0  0  0  0
 16 71  1  0  0  0  0
 23 17  1  1  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 38  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  1  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 42  1  1  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 29  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  1  0  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 38  1  0  0  0  0
 32 45  1  0  0  0  0
 32 46  1  0  0  0  0
 32 47  1  0  0  0  0
 33 37  1  0  0  0  0
 34 39  2  0  0  0  0
 34 51  1  0  0  0  0
 35 52  1  0  0  0  0
 35 53  1  0  0  0  0
 35 54  1  0  0  0  0
 36 55  1  0  0  0  0
 36 56  1  0  0  0  0
 36 57  1  0  0  0  0
 37 40  2  0  0  0  0
 39 40  1  0  0  0  0
 39 60  1  0  0  0  0
 40 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70476424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAIAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCCAADXzhmAYyBoNAAhCIQqFSEIKCAAAgIAAIiAHOCMgJNz6KkTKEcAAn4BEJmQf+/veugAABAAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid;dihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid;dihydrate

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

> <PUBCHEM_IUPAC_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid;dihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid;dihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid;dihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O9.H3O4P.2H2O/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;1-5(2,3)4;;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);(H3,1,2,3,4);2*1H2/t12-,13-,14+,17+,21-,22+;;;/m1.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
IZKPQARCAOQHPE-QLIALXNNSA-N

> <PUBCHEM_EXACT_MASS>
594.14620528

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31N2O15P

> <PUBCHEM_MOLECULAR_WEIGHT>
594.5

> <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)N(C)C)O)O.O.O.OP(=O)(O)O

> <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)N(C)C)O)O.O.O.OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
282

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
594.14620528

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  17  5
19  41  5
21  2  5
20  42  5
28  33  8
28  34  8
22  3  5
33  37  8
34  39  8
37  40  8
39  40  8
24  4  6

$$$$