60129798
  -OEChem-05112422382D

 54 57  0     1  0  0  0  0  0999 V2000
    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
    8.6822   -1.9592    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  2  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
    7.7998   -0.4246    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
    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
    8.6938   -0.9593    0.0000 C   0  0  2  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
    4.2678   -0.4455    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   -0.4455    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
    9.5998    0.5962    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   -1.0024    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
   10.5310    1.1531    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
    6.8039    0.0004    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
    7.7933   -1.2746    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
    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
    9.2155   -2.2754    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
   10.5238   -1.6223    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   -0.7792    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
 13  1  1  6  0  0  0
  1 38  1  0  0  0  0
 14  2  1  6  0  0  0
  2 39  1  0  0  0  0
 19  3  1  6  0  0  0
  3 40  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 48  1  0  0  0  0
  6 24  1  0  0  0  0
  6 49  1  0  0  0  0
  7 21  2  0  0  0  0
  8 30  1  0  0  0  0
  8 54  1  0  0  0  0
  9 29  2  0  0  0  0
 16 10  1  6  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 29  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  6  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  6  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 29  1  0  0  0  0
 23 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  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 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  2  0  0  0  0
 28 47  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60129798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
957

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyBoNAAgCIAqFSEAKCAAAgIAAIiAHOCMgJNz6KkTKEcAAn4BEJmQf+/veugAABAAAYAADAAAYQADAAAAAAAAAAAA==

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

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

> <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>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,6,10,11,12<I>a</I>-hexahydroxy-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,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O9/c1-23(2)13-12-16(27)9-10(15(26)8-6(14(9)25)4-3-5-7(8)24)18(29)21(12,32)19(30)11(17(13)28)20(22)31/h3-5,9,12-14,16,24-27,30,32H,1-2H3,(H2,22,31)/t9-,12+,13-,14-,16-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VIIXGCAKWGZFBD-NWIXSBDRSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
446.13253028

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O9

> <PUBCHEM_MOLECULAR_WEIGHT>
446.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1C2C(C3C(C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.13253028

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
16  10  6
12  33  6
15  35  6
14  2  6
23  25  8
23  28  8
25  30  8
28  31  8
19  3  6
30  32  8
31  32  8

$$$$