60129682
  -OEChem-05132413032D

 66 69  0     1  0  0  0  0  0999 V2000
    6.0678    2.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    2.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    2.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194    2.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6477   -1.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2514   -1.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3681   -2.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.3519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0678    1.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1738   -0.1828    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9338   -0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.3519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2678    0.3310    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2678    1.3727    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1738    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194   -1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3796   -1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2282   -3.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4963   -3.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -0.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -0.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -0.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323   -0.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -0.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    1.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892   -0.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874   -0.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578    2.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656    0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -2.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -2.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -2.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -1.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -1.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155    3.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105   -0.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105    1.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    3.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   -3.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7616   -3.5619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5444   -2.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925   -2.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9558   -3.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001   -3.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 47  1  0  0  0  0
  2 18  1  0  0  0  0
  2 48  1  0  0  0  0
  3 20  2  0  0  0  0
  4 22  2  0  0  0  0
  5 24  1  0  0  0  0
  5 55  1  0  0  0  0
  6 27  2  0  0  0  0
  7 31  1  0  0  0  0
  7 60  1  0  0  0  0
  8 34  2  0  0  0  0
  9 35  2  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 27  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  1  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 42  1  1  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 19 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  2  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 35  1  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60129682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBAAAAHgAQCAAADXzhmAYyBoNAAgCIAqFSEAICAAAkIAAIiAHOCMgKNz6KlDOEcQAn8hEYmYf+3/PuoAADAAAYAADCAAaEADQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(dimethylamino)-2-oxo-acetyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(dimethylamino)-1,2-dioxoethyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>R</I>,5<I>a</I><I>S</I>,12<I>a</I><I>S</I>)-4-(dimethylamino)-7-[2-(dimethylamino)-2-oxoacetyl]-3,10,11,12<I>a</I>-tetrahydroxy-1,12-dioxo-3,4,4<I>a</I>,5,5<I>a</I>,6-hexahydro-2<I>H</I>-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(dimethylamino)-2-oxoacetyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(dimethylamino)-2-oxidanylidene-ethanoyl]-3,10,11,12a-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(dimethylamino)-2-keto-acetyl]-3,10,11,12a-tetrahydroxy-1,12-diketo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29N3O9/c1-27(2)17-12-8-9-7-11-10(18(30)24(36)28(3)4)5-6-13(29)15(11)19(31)14(9)21(33)25(12,37)22(34)16(20(17)32)23(26)35/h5-6,9,12,16-17,20,29,31-32,37H,7-8H2,1-4H3,(H2,26,35)/t9-,12-,16?,17?,20?,25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZLUOFLCCXOQPPS-GKZDBJCGSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
515.19037951

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29N3O9

> <PUBCHEM_MOLECULAR_WEIGHT>
515.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=O)C(C1O)C(=O)N)O)O)O)C(=O)C(=O)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1[C@H]2C[C@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@]2(C(=O)C(C1O)C(=O)N)O)O)O)C(=O)C(=O)N(C)C

> <PUBCHEM_CACTVS_TPSA>
199

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
515.19037951

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
15  10  3
13  38  5
17  42  5
19  27  3
18  2  3
25  26  8
25  30  8
26  31  8
30  32  8
31  33  8
32  33  8

$$$$