66618579
  -OEChem-04242420372D

 74 77  0     1  0  0  0  0  0999 V2000
    8.5194    1.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   11.6254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    1.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    5.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    2.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    5.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    5.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    5.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067   11.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    9.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   11.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4388   12.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   12.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0728   10.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    1.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.5779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0678    3.5779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9338    2.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7998    2.5779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1738    2.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7998    3.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    4.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    4.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    2.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    3.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    4.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    3.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    4.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    3.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    9.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067   10.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    8.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728    9.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    8.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728    8.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   10.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    3.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    1.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    1.7405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    5.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    0.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    1.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    0.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    0.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    1.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    0.7395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    0.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    5.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    5.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    2.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    3.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5717    9.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
66618579

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PABEAAAAAAAAAAAAAAAAAAAAAAAwYMECAAAAAACBQAAAHgIQCAAADX7hmCYyDoNAAoCIAqHSGDKCAAAkJQAIiAHOCsgJNz6LlzKEcUAn4BEJmYf+7vSugCABIAAZAADAQAZQADIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,4aS,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-sulfooxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,4aS,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-sulfooxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,4<I>a</I><I>S</I>,5<I>S</I>,5<I>a</I><I>R</I>,12<I>a</I><I>R</I>)-7-chloro-4-(dimethylamino)-1,5,10,11,12<I>a</I>-pentahydroxy-6-methylidene-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;2-sulfooxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
(4S,4aS,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-sulfooxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,4aS,5S,5aR,12aR)-7-chloranyl-4-(dimethylamino)-6-methylidene-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-sulfooxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,4aS,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-diketo-6-methylene-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-sulfoxybenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21ClN2O8.C7H6O6S/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32);1-4H,(H,8,9)(H,10,11,12)/t10-,14+,15+,17+,22+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
AJUMICTWLNPMPH-OPMUMSDBSA-N

> <PUBCHEM_EXACT_MASS>
694.0871524

> <PUBCHEM_MOLECULAR_FORMULA>
C29H27ClN2O14S

> <PUBCHEM_MOLECULAR_WEIGHT>
695.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1C2C(C3C(=C)C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.C1=CC=C(C(=C1)C(=O)O)OS(=O)(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
291

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
694.0871524

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  17  6
19  48  5
22  50  6
20  3  6
31  32  8
31  37  8
32  38  8
37  39  8
38  40  8
39  40  8
21  4  6
41  42  8
41  43  8
42  44  8
43  45  8
44  46  8
45  46  8

$$$$