54740927
  -OEChem-04252412382D

 60 62  0     1  0  0  0  0  0999 V2000
    4.9338    4.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    4.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    0.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    0.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    0.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    3.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    0.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    7.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    4.4284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.8664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.8939    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7998    2.8939    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9338    3.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0678    1.8939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1738    3.4285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6938    3.4285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7998    1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838    4.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    4.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    4.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    2.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    2.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    3.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    3.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    3.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    4.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505    3.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    4.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    0.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    4.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238    4.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    5.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    5.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    4.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    5.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    5.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    0.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    0.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    3.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    1.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    2.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0528    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    7.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    7.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 42  1  0  0  0  0
 16  2  1  1  0  0  0
  2 43  1  0  0  0  0
 18  3  1  6  0  0  0
  3 44  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  1  0  0  0  0
  5 52  1  0  0  0  0
  6 24  1  0  0  0  0
  6 53  1  0  0  0  0
  7 23  2  0  0  0  0
  8 31  1  0  0  0  0
  8 58  1  0  0  0  0
  9 32  2  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 17 11  1  1  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 32  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 31  1  0  0  0  0
 28 33  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54740927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyBoNAAgCIAqFSEAKCAAAgIAAIiAHOCMgJNz6KkTKEcAAn4BEJmQf+/veugAABAAAYAADAAAYQADAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,5<I>S</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;hydrate

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,5S,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;hydrate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O9.H2O/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;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);1H2/t12?,13?,14-,17-,21+,22-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
IJKBSHGSRCMPQD-WOYDFFIASA-N

> <PUBCHEM_EXACT_MASS>
478.15874503

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O10

> <PUBCHEM_MOLECULAR_WEIGHT>
478.4

> <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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1(C2[C@@H](C3[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

> <PUBCHEM_CACTVS_TPSA>
203

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.15874503

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  11  5
13  15  3
14  19  3
16  2  5
22  27  8
22  28  8
27  31  8
28  33  8
18  3  6
31  34  8
33  34  8

$$$$