72584836
  -OEChem-05082407332D

 79 79  0     1  0  0  0  0  0999 V2000
   10.8681    7.8100    0.0000 Ac  0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   14.8100    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.3100    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991   13.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   13.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    2.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    2.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   15.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991   14.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   14.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.8100    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    8.3312    6.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7331    9.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    9.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5991    9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7331    8.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   11.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   12.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   12.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   12.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   13.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    9.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   10.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    9.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    9.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   10.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   10.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    6.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    6.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    9.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    8.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   11.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   11.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   11.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   12.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   12.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360   16.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091   15.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  2 42  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  3 46  1  0  0  0  0
  4 42  1  0  0  0  0
  5 42  1  0  0  0  0
  6 46  1  0  0  0  0
  7 46  1  0  0  0  0
  8 26  2  0  0  0  0
  9 28  2  0  0  0  0
 10 36  2  0  0  0  0
 11 76  1  0  0  0  0
 12 77  1  0  0  0  0
 14 78  1  0  0  0  0
 15 79  1  0  0  0  0
 17 22  1  0  0  0  0
 17 26  1  0  0  0  0
 17 54  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 61  1  0  0  0  0
 19 23  1  0  0  0  0
 19 67  1  0  0  0  0
 20 36  1  0  0  0  0
 20 74  1  0  0  0  0
 20 75  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 29  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 30  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 32  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 27 31  1  0  0  0  0
 27 36  1  0  0  0  0
 27 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 33  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 40  2  0  0  0  0
 33 41  1  0  0  0  0
 34 38  1  0  0  0  0
 34 65  1  0  0  0  0
 35 39  2  0  0  0  0
 35 66  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 42  1  0  0  0  0
 38 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 44  1  0  0  0  0
 40 70  1  0  0  0  0
 41 45  2  0  0  0  0
 41 71  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 72  1  0  0  0  0
 45 73  1  0  0  0  0
M  CHG  1  19  -1
M  END
> <PUBCHEM_COMPOUND_CID>
72584836

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vcMAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwgQCCAADSjBmBQyAILAABCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
actinium;[1-[[2-[[2-amino-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]azanide

> <PUBCHEM_IUPAC_CAS_NAME>
actinium;[1-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]azanide

> <PUBCHEM_IUPAC_NAME_MARKUP>
actinium;[1-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]azanide

> <PUBCHEM_IUPAC_NAME>
actinium;[1-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]azanide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
actinium;[1-[[1-[[1-azanyl-3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]azanide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
actinium;[1-[[2-[[2-amino-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]amino]-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]carbamoyl]-2-methyl-butyl]azanide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H33F4N4O9P2.Ac/c1-3-14(2)21(31)24(37)34-20(13-16-6-10-18(11-7-16)26(29,30)45(41,42)43)23(36)33-19(22(32)35)12-15-4-8-17(9-5-15)25(27,28)44(38,39)40;/h4-11,14,19-21,31H,3,12-13H2,1-2H3,(H2,32,35)(H,33,36)(H,34,37)(H2,38,39,40)(H2,41,42,43);/q-1;

> <PUBCHEM_IUPAC_INCHIKEY>
MDMSTCJOOKZUIC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
910.19364

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33AcF4N4O9P2-

> <PUBCHEM_MOLECULAR_WEIGHT>
910.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N)[NH-].[Ac]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N)[NH-].[Ac]

> <PUBCHEM_CACTVS_TPSA>
217

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
910.19364

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  19  3
21  29  3
22  24  3
27  31  3
30  34  8
30  35  8
33  40  8
33  41  8
34  38  8
35  39  8
37  38  8
37  39  8
40  44  8
41  45  8
43  44  8
43  45  8

$$$$