54751131
  -OEChem-04192423502D

 55 57  0     1  0  0  0  0  0999 V2000
    4.7494    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    8.5194    3.5586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    7.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    4.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    7.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    7.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    7.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    3.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.1638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0678    6.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9338    4.6363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7998    5.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1738    4.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7998    6.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    6.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    5.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    4.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    6.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    5.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    3.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    6.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    4.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    6.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    5.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    6.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    4.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    4.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392    5.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    4.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    7.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    3.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    3.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    2.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    2.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    3.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    3.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    3.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    7.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    7.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    4.7818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    6.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    5.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0528    8.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 31  1  0  0  0  0
 14  3  1  6  0  0  0
  3 39  1  0  0  0  0
 15  4  1  6  0  0  0
  4 40  1  0  0  0  0
  5 20  1  0  0  0  0
  5 49  1  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8 24  1  0  0  0  0
  8 50  1  0  0  0  0
  9 30  2  0  0  0  0
 10 32  1  0  0  0  0
 10 55  1  0  0  0  0
 17 11  1  6  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 30  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  6  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  CHG  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
54751131

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAEAAgAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgIQCAAADX7hmCYyBoNAAgCIAqFSEAKCAAAgJQAIiAHOCsgJNz6LkzKEcAAn4BEJmQf+7vSugCABIAAZAADAQAZQADIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;(4S,4aR,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

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;(4S,4aR,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

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;(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>)-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

> <PUBCHEM_IUPAC_NAME>
calcium;(4S,4aR,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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;(4S,4aR,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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;(4S,4aR,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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21ClN2O8.Ca/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;/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32);/q;+2/t10-,14-,15+,17+,22+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
CSSNPSXCIGJUCK-CCHMMTNSSA-N

> <PUBCHEM_EXACT_MASS>
516.0612342

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21CaClN2O8+2

> <PUBCHEM_MOLECULAR_WEIGHT>
516.9

> <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.[Ca+2]

> <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.[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.0612342

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
17  11  6
13  35  6
16  37  6
25  26  8
25  31  8
26  32  8
14  3  6
31  33  8
32  34  8
33  34  8
15  4  6

$$$$