62305
  -OEChem-05132419322D

 54 55  0     1  0  0  0  0  0999 V2000
    7.7998   -2.5000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    9.5424    2.5446    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    6.0678    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9338    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    1.9064    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    2.0346    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5194    2.0777    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4075    2.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7998   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9338   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0678    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1738   -1.0347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6938   -1.0347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7998    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8039   -0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -1.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -1.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1527   -1.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3022   -2.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5238   -1.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -2.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -2.8608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -3.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -3.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -2.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -1.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105   -0.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105    0.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  3  1  6  0  0  0
  3 43  1  0  0  0  0
 15  4  1  6  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  2  0  0  0  0
 17 11  1  6  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  6  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  6  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 27  1  6  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 32  1  0  0  0  0
 26 31  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 33  2  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  CHG  6   1   2   2   2   4  -1   6  -1   8  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
62305

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
956

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAgAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyBoNAAgCIAqFSEAKCAAAgIAAIiAHOCMgJJz6IkTKEcAAn4BEJmQf+7vSugAABAAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate

> <PUBCHEM_IUPAC_CAS_NAME>
dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate

> <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>R</I>,12<I>a</I><I>R</I>)-2-carbamoyl-4-(dimethylamino)-12<I>a</I>-hydroxy-6-methyl-3,12-dioxo-4<I>a</I>,5,5<I>a</I>,6-tetrahydro-4<I>H</I>-tetracene-1,5,10,11-tetrolate

> <PUBCHEM_IUPAC_NAME>
dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-aminocarbonyl-4-(dimethylamino)-6-methyl-12a-oxidanyl-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-3,12-diketo-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N2O8.2Ca/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;;/h4-7,10,14-15,17,25-26,30,32H,1-3H3,(H2,23,31);;/q-1;2*+2/p-3/t7-,10+,14+,15-,17-,22-;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZIHZIEZHQRIBEL-QFWOMMJSSA-K

> <PUBCHEM_EXACT_MASS>
520.0471473

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20Ca2N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
520.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)[O-])C(=O)N)N(C)C)[O-].[Ca+2].[Ca+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)[O-])C(=O)N)N(C)C)[O-].[Ca+2].[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
193

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
520.0471473

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
17  11  6
13  35  6
14  36  6
18  27  6
22  26  8
22  28  8
26  31  8
28  33  8
16  3  6
31  34  8
33  34  8
15  4  6

$$$$