59035276
  -OEChem-04182414152D

 39 40  0     1  0  0  0  0  0999 V2000
    2.0000   -1.3691    0.0000 Ac  0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -0.9087    0.0000 Ac  0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    2.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6574    2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -0.5401    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9381    1.7303    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.8377   -2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.1013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6292    0.4579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6793    0.7644    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9049    1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -0.0303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7281    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4160    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0428    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    2.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    0.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    2.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    1.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -0.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879   -0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838    2.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280    1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7131   -0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701   -3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -2.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7 24  2  0  0  0  0
  8 25  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 24  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  1  0  0  0  0
 25 37  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59035276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUCAAADSzhmAYwzoJQBgCIAixS2ACCAAAlIgAgiAEObMkKZjLC1ZOccQhnwBnY2Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
actinium;(4-formyl-6,9-dihydroxy-14-oxa-1-aza-11-azanidatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
actinium;carbamic acid (4-formyl-6,9-dihydroxy-14-oxa-1-aza-11-azanidatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
actinium;(4-formyl-6,9-dihydroxy-14-oxa-1-aza-11-azanidatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate

> <PUBCHEM_IUPAC_NAME>
actinium;(4-formyl-6,9-dihydroxy-14-oxa-1-aza-11-azanidatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
actinium;[4-methanoyl-6,9-bis(oxidanyl)-14-oxa-1-aza-11-azanidatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
actinium;carbamic acid (4-formyl-6,9-dihydroxy-14-oxa-1-aza-11-azanidatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N3O6.2Ac/c15-13(20)22-5-7-11-9(1-6(4-18)2-10(11)19)17-3-8-12(16-8)14(7,21)23-17;;/h1-2,4,7-8,12,19,21H,3,5H2,(H2,15,20);;/q-1;;

> <PUBCHEM_IUPAC_INCHIKEY>
PUUMVBOYNLAHLD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
774.14376

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14Ac2N3O6-

> <PUBCHEM_MOLECULAR_WEIGHT>
774.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C([N-]2)C3(C(C4=C(N1O3)C=C(C=C4O)C=O)COC(=O)N)O.[Ac].[Ac]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2C([N-]2)C3(C(C4=C(N1O3)C=C(C=C4O)C=O)COC(=O)N)O.[Ac].[Ac]

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
774.14376

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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_NONSTANDARDBOND>
1  9  6
2  4  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  3
16  19  3
17  18  8
17  20  8
18  21  8
20  22  8
21  23  8
22  23  8
14  4  3
12  9  3

$$$$