68355297
  -OEChem-05062403302D

 66 70  0     1  0  0  0  0  0999 V2000
    8.6591    3.2041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -2.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -2.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -2.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194   -2.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -2.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    1.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.3303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7998   -0.3303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9338    0.1697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0678   -1.3303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6938    0.2043    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1738    0.2043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7998   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938   -1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5308    2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4141    1.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    3.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743    1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2628    2.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8039   -0.7553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    0.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    0.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2277    0.5195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    0.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707    1.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692   -2.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5238    0.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    2.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    2.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090    1.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609    1.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0105   -1.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4213    0.6043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528   -3.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3839    3.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7961    3.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
 14  2  1  1  0  0  0
  2 47  1  0  0  0  0
 15  3  1  1  0  0  0
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  4 19  2  0  0  0  0
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 17 10  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68355297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYMECAAAAAACBQAAAHgIQCAAADX7hmCYyBoNAAgCIAqFSEAKCAAAgJQAIiAHOCsgJNz6LkzKEcAAn4BEJmQf+7vSugAABAAAZAADAAAYQADIAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,4aR,5S,5aR,12aR)-6-[(2-chlorophenyl)methyl]-4-(dimethylamino)-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,4aR,5S,5aR,12aR)-6-(2-chlorobenzyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H27ClN2O8/c1-31(2)21-20-23(34)17-13(10-11-6-3-4-8-14(11)29)12-7-5-9-15(32)16(12)22(33)18(17)25(36)28(20,39)26(37)19(24(21)35)27(30)38/h3-9,13,17,20-21,23,32-34,37,39H,10H2,1-2H3,(H2,30,38)/t13?,17-,20-,21+,23+,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QKXUYWSMYLSXCW-ZAOZQWJNSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
554.1455935

> <PUBCHEM_MOLECULAR_FORMULA>
C28H27ClN2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
555.0

> <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)CC5=CC=CC=C5Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)CC5=CC=CC=C5Cl)O

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.1455935

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17  10  5
12  40  5
13  41  5
16  22  3
14  2  5
21  25  8
21  27  8
25  31  8
27  33  8
28  35  8
28  36  8
15  3  5
31  34  8
33  34  8
35  37  8
36  38  8
37  39  8
38  39  8

$$$$