54680690
 OpenBabel05082101102D

 53 56  0  0  1  0  0  0  0  0999 V2000
   10.5194   -2.0023    0.0000 Cl  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
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    8.6822    2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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M  END
>  <PUBCHEM_COMPOUND_CID>
54680690

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
961

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgIQCAAADX7hmCYyBoNAAgCIAqFSEAKCAAAgJQAIiAHOCsgJNz6LkjKEcAAn4BEJmQf+/veugCABIAAZAADAQAZAADIAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

>  <PUBCHEM_IUPAC_CAS_NAME>
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-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>S</I>,5<I>a</I><I>S</I>,6<I>S</I>,12<I>a</I><I>R</I>)-7-chloro-4-(dimethylamino)-1,6,10,11,12<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,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,4aS,5aS,6S,12aR)-7-chloranyl-4-(dimethylamino)-1,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
GUXHBMASAHGULD-SEYHBJAFSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
464.098643

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClN2O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
464.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O

>  <PUBCHEM_CACTVS_TPSA>
182

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.098643

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
16  10  6
12  33  6
15  36  6
13  2  6
23  25  8
23  28  8
25  30  8
28  31  8
19  3  5
30  32  8
31  32  8

$$$$
