68356174
  -OEChem-05102413282D

 56 59  0     1  0  0  0  0  0999 V2000
   12.3389   -0.9705    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    2.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194    2.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.4246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7998   -0.4246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9338   -0.9246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0678    0.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1738   -0.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6938   -0.9593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7998    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   -0.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -1.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969   -1.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -1.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2277   -1.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -2.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3022   -1.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707   -2.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    2.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5238   -1.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -2.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -3.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -2.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -2.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    2.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155    2.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105    0.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 42  1  0  0  0  0
 15  3  1  6  0  0  0
  3 43  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  1  0  0  0  0
  5 51  1  0  0  0  0
  6 23  1  0  0  0  0
  6 52  1  0  0  0  0
  7 22  2  0  0  0  0
  8 30  1  0  0  0  0
  8 56  1  0  0  0  0
  9 31  2  0  0  0  0
 16 10  1  6  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 31  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  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 22  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  6  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 30  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 32  2  0  0  0  0
 27 44  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
 32 33  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68356174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
993

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgIQCAAADX7hmCYyBoNAAgCIAqFSEAKCAAAgJQAAiAHOCsgJNz6LkzKEcAAn4BEJmQf+7vSuhAABIQAYAADIAAZSADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,5S,6R,12aR)-8-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,5S,6R,12aR)-8-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,5<I>S</I>,6<I>R</I>,12<I>a</I><I>R</I>)-8-chloro-4-(dimethylamino)-1,5,10,11,12<I>a</I>-pentahydroxy-6-methyl-3,12-dioxo-4<I>a</I>,5,5<I>a</I>,6-tetrahydro-4<I>H</I>-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(4S,5S,6R,12aR)-8-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,5S,6R,12aR)-8-chloranyl-4-(dimethylamino)-6-methyl-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,5S,6R,12aR)-8-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23ClN2O8/c1-6-8-4-7(23)5-9(26)11(8)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/h4-6,10,14-15,17,26-28,31,33H,1-3H3,(H2,24,32)/t6-,10?,14?,15-,17-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MIRLHTMYXIIXOE-HEZPMECOSA-N

> <PUBCHEM_XLOGP3>
0

> <PUBCHEM_EXACT_MASS>
478.1142934

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23ClN2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
478.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=C(C=C4O)Cl)O)O)O)C(=O)N)N(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C2[C@@H](C3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=C(C=C4O)Cl)O)O)O)C(=O)N)N(C)C)O

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.1142934

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
16  10  6
12  14  3
13  18  3
17  26  6
21  25  8
21  27  8
25  30  8
27  32  8
15  3  6
30  33  8
32  33  8

$$$$