44246710
  -OEChem-05072416002D

 58 60  0     1  0  0  0  0  0999 V2000
    4.5053    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    7.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    7.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    4.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    7.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    7.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    3.6034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.1655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7998    5.1380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9338    4.6380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0678    6.1380    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7998    6.1380    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1738    4.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6938    4.6033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9338    6.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    6.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    6.1588    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6938    6.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    5.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    5.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    6.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    4.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    6.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    6.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    3.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    5.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    6.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    4.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392    5.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    4.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    6.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    4.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277    4.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    5.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750    2.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022    3.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    3.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    7.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238    3.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    3.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    2.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    2.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    2.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    3.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    4.7834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    6.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    5.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0528    8.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 58  1  0  0  0  0
 14  2  1  6  0  0  0
  2 44  1  0  0  0  0
  3 15  1  0  0  0  0
  3 45  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8 29  1  0  0  0  0
  8 57  1  0  0  0  0
  9 28  2  0  0  0  0
 17 10  1  6  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 28  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 17  1  0  0  0  0
 12 34  1  6  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  6  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 18 24  1  0  0  0  0
 18 26  1  6  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 28  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 32  2  0  0  0  0
 27 46  1  0  0  0  0
 29 33  2  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44246710

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
902

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBAAAAHgAQCAAADXzhmAYyBoNAAgCIAqFSEAICAAAkIAAIiAHOCMgINj6KlTKEcUAn8BEImQe+//fugAABAAAYAADAAAaUADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hydrochloride

> <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>R</I>)-4-(dimethylamino)-5,10,12<I>a</I>-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4<I>a</I>,5,5<I>a</I>,6,11<I>a</I>-hexahydrotetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-6-methyl-5,10,12a-tris(oxidanyl)-1,3,11,12-tetrakis(oxidanylidene)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraketo-6-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,12-15,17,25,27,32H,1-3H3,(H2,23,31);1H/t7-,10+,12?,13?,14+,15-,17-,22?;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
HRNBFGVJLBNWJQ-UAANUEECSA-N

> <PUBCHEM_EXACT_MASS>
480.1299435

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25ClN2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
480.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C(C3C(C(=O)C(C(=O)C3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)C(=O)N)N(C)C)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(C(=O)C3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)C(=O)N)N(C)C)O.Cl

> <PUBCHEM_CACTVS_TPSA>
175

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.1299435

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  10  6
12  34  6
13  35  6
16  22  3
18  26  6
14  2  6
21  28  3
24  25  8
24  27  8
25  29  8
27  32  8
29  33  8
15  3  3
32  33  8

$$$$