54724349
  -OEChem-05102421142D

 57 58  0     1  0  0  0  0  0999 V2000
    2.3252    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.7494    7.6692    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.9338    4.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    1.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    4.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759    0.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    0.5100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4037    3.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    0.5100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5194    0.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    0.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.0446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7998    3.0446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9338    3.5446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0678    2.0446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1738    3.5792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6938    3.5792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7998    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838    4.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    2.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    2.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    3.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    5.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    3.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    2.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    3.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    3.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    3.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    4.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676    4.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505    4.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    4.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    0.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    4.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238    4.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    5.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    5.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    4.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    4.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    5.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    5.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    3.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    2.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0528    0.1507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  3  1  1  0  0  0
  3 43  1  0  0  0  0
 17  4  1  1  0  0  0
  4 44  1  0  0  0  0
 19  5  1  6  0  0  0
  5 45  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 32  1  0  0  0  0
 10 57  1  0  0  0  0
 11 33  2  0  0  0  0
 18 12  1  1  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  1  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 33  1  0  0  0  0
 28 32  1  0  0  0  0
 29 34  2  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 53  1  0  0  0  0
 35 54  1  0  0  0  0
M  CHG  4   1   2   2   2   7  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54724349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAgAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyBoNAAgCIAqFSEAKCAAAgIAAIiAHOCMgJNz6KkTKEcAAn4BEJmQf+/veugAABAAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate

> <PUBCHEM_IUPAC_CAS_NAME>
dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
dicalcium;(4<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,5<I>a</I><I>R</I>,6<I>S</I>,12<I>a</I><I>R</I>)-2-carbamoyl-4-(dimethylamino)-5,6,10,12<I>a</I>-tetrahydroxy-6-methyl-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-1,11-diolate

> <PUBCHEM_IUPAC_NAME>
dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-aminocarbonyl-4-(dimethylamino)-6-methyl-5,6,10,12a-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-1,11-diolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,11-diolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O9.2Ca/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);;/q;2*+2/p-2/t12-,13-,14+,17+,21-,22+;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
JEPVXVDJJDAMIP-JEKSYDDFSA-L

> <PUBCHEM_EXACT_MASS>
538.0577120

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22Ca2N2O9+2

> <PUBCHEM_MOLECULAR_WEIGHT>
538.6

> <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.[Ca+2].[Ca+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@H]2[C@@H]([C@H]3[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.[Ca+2].[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
208

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
538.0577120

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  12  5
14  36  5
15  37  5
23  28  8
23  29  8
28  32  8
29  34  8
16  3  5
32  35  8
34  35  8
17  4  5
19  5  6

$$$$