91820207
 OpenBabel05082101102D

209217  0  0  1  0  0  0  0  0999 V2000
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    5.9153   -2.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2992    6.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    6.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -3.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -4.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -4.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5215   -7.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0814    0.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438   -4.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5616   -3.4332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928   -3.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1514    2.5153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5394    3.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  2  0  0  0  0
  3 51  1  0  0  0  0
  3 80  1  0  0  0  0
  4172  1  0  0  0  0
  5174  1  0  0  0  0
  6 85  1  0  0  0  0
  6 99  1  0  0  0  0
  7 81  2  0  0  0  0
  8 84  2  0  0  0  0
  9 89  2  0  0  0  0
 10193  1  0  0  0  0
 11 93  2  0  0  0  0
 12 94  2  0  0  0  0
 13 95  1  0  0  0  0
 14 96  2  0  0  0  0
 15 97  2  0  0  0  0
 16103  1  0  0  0  0
 16203  1  0  0  0  0
 17106  1  0  0  0  0
 20 38  1  0  0  0  0
 20 42  2  0  0  0  0
 21 39  1  0  0  0  0
 21 43  1  0  0  0  0
 22 47  1  0  0  0  0
 22 50  2  0  0  0  0
 23 48  2  0  0  0  0
 23 49  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  2  0  0  0  0
 25 61  1  0  0  0  0
 25 69  1  0  0  0  0
 25 85  1  0  0  0  0
 26101  1  0  0  0  0
 26102  1  0  0  0  0
 27 81  1  0  0  0  0
 27175  1  0  0  0  0
 27176  1  0  0  0  0
 28 84  1  0  0  0  0
 28177  1  0  0  0  0
 28178  1  0  0  0  0
 29 89  1  0  0  0  0
 29184  1  0  0  0  0
 29185  1  0  0  0  0
 30 93  1  0  0  0  0
 30105  1  0  0  0  0
 30190  1  0  0  0  0
 31 94  1  0  0  0  0
 31191  1  0  0  0  0
 31192  1  0  0  0  0
 32 96  1  0  0  0  0
 32196  1  0  0  0  0
 32197  1  0  0  0  0
 33 97  1  0  0  0  0
 33198  1  0  0  0  0
 33199  1  0  0  0  0
 34102  2  0  0  0  0
 34104  1  0  0  0  0
 35101  2  0  0  0  0
 35108  1  0  0  0  0
 36107  1  0  0  0  0
 36108  2  0  0  0  0
 37107  1  0  0  0  0
 37208  1  0  0  0  0
 37209  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 38 52  1  6  0  0  0
 39 44  1  0  0  0  0
 39110  1  1  0  0  0
 40111  1  0  0  0  0
 40112  1  0  0  0  0
 41 46  1  0  0  0  0
 41 62  1  1  0  0  0
 41 63  1  0  0  0  0
 42 46  1  0  0  0  0
 42 53  1  0  0  0  0
 43 45  1  0  0  0  0
 43 54  2  0  0  0  0
 44 45  1  0  0  0  0
 44 64  1  0  0  0  0
 44113  1  6  0  0  0
 45 65  1  1  0  0  0
 45 67  1  0  0  0  0
 46 66  1  0  0  0  0
 46114  1  1  0  0  0
 47 53  2  0  0  0  0
 47 55  1  0  0  0  0
 48 54  1  0  0  0  0
 48 57  1  0  0  0  0
 49 56  1  0  0  0  0
 49 59  2  0  0  0  0
 50 58  1  0  0  0  0
 50 59  1  0  0  0  0
 51 40  1  0  0  0  0
 51 68  1  0  0  0  0
 51115  1  6  0  0  0
 52116  1  0  0  0  0
 52117  1  0  0  0  0
 52118  1  0  0  0  0
 53 70  1  0  0  0  0
 54 72  1  0  0  0  0
 55 58  1  0  0  0  0
 55 71  1  1  0  0  0
 55 75  1  0  0  0  0
 56 57  1  0  0  0  0
 56 76  1  0  0  0  0
 56 77  1  0  0  0  0
 57 73  1  0  0  0  0
 57119  1  1  0  0  0
 58 74  1  0  0  0  0
 58120  1  1  0  0  0
 59121  1  0  0  0  0
 60 69  2  0  0  0  0
 60 78  1  0  0  0  0
 61122  1  0  0  0  0
 62 81  1  0  0  0  0
 62123  1  0  0  0  0
 62124  1  0  0  0  0
 63125  1  0  0  0  0
 63126  1  0  0  0  0
 63127  1  0  0  0  0
 64 84  1  0  0  0  0
 64128  1  0  0  0  0
 64129  1  0  0  0  0
 65 82  1  0  0  0  0
 65130  1  0  0  0  0
 65131  1  0  0  0  0
 66 83  1  0  0  0  0
 66132  1  0  0  0  0
 66133  1  0  0  0  0
 67134  1  0  0  0  0
 67135  1  0  0  0  0
 67136  1  0  0  0  0
 68  4  1  0  0  0  0
 68 79  1  0  0  0  0
 68137  1  1  0  0  0
 69 86  1  0  0  0  0
 70138  1  0  0  0  0
 70139  1  0  0  0  0
 70140  1  0  0  0  0
 71 89  1  0  0  0  0
 71141  1  0  0  0  0
 71142  1  0  0  0  0
 72143  1  0  0  0  0
 72144  1  0  0  0  0
 72145  1  0  0  0  0
 73 87  1  0  0  0  0
 73146  1  0  0  0  0
 73147  1  0  0  0  0
 74 88  1  0  0  0  0
 74148  1  0  0  0  0
 74149  1  0  0  0  0
 75150  1  0  0  0  0
 75151  1  0  0  0  0
 75152  1  0  0  0  0
 76153  1  0  0  0  0
 76154  1  0  0  0  0
 76155  1  0  0  0  0
 77156  1  0  0  0  0
 77157  1  0  0  0  0
 77158  1  0  0  0  0
 78 90  2  0  0  0  0
 78159  1  0  0  0  0
 79  5  1  0  0  0  0
 79 80  1  0  0  0  0
 79160  1  1  0  0  0
 80 26  1  0  0  0  0
 80161  1  6  0  0  0
 82 93  1  0  0  0  0
 82162  1  0  0  0  0
 82163  1  0  0  0  0
 83 94  1  0  0  0  0
 83164  1  0  0  0  0
 83165  1  0  0  0  0
 85 92  1  0  0  0  0
 85166  1  6  0  0  0
 86 91  2  0  0  0  0
 86167  1  0  0  0  0
 87 96  1  0  0  0  0
 87168  1  0  0  0  0
 87169  1  0  0  0  0
 88 97  1  0  0  0  0
 88170  1  0  0  0  0
 88171  1  0  0  0  0
 90 91  1  0  0  0  0
 90 98  1  0  0  0  0
 91100  1  0  0  0  0
 92 10  1  0  0  0  0
 92 95  1  0  0  0  0
 92173  1  6  0  0  0
 95 99  1  0  0  0  0
 95179  1  6  0  0  0
 98180  1  0  0  0  0
 98181  1  0  0  0  0
 98182  1  0  0  0  0
 99103  1  0  0  0  0
 99183  1  1  0  0  0
100186  1  0  0  0  0
100187  1  0  0  0  0
100188  1  0  0  0  0
101104  1  0  0  0  0
102189  1  0  0  0  0
103194  1  0  0  0  0
103195  1  0  0  0  0
104107  2  0  0  0  0
105106  1  0  0  0  0
105200  1  0  0  0  0
105201  1  0  0  0  0
106109  1  0  0  0  0
106202  1  1  0  0  0
108204  1  0  0  0  0
109205  1  0  0  0  0
109206  1  0  0  0  0
109207  1  0  0  0  0
M  CHG  3  18  -1  21  -1  40  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
91820207

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
3730

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
27

>  <PUBCHEM_CACTVS_HBOND_DONOR>
12

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gIAAAAQAAAAAAAAAAAAAWLFixI8QIECAAAQAFgB/gAAHgAQCCAAD7zhnwY38L/MFxCoQydzdICCgC0xEqAB2KE4dJiLeLLA2dGeZAhvlgLbyCf8ucKfiAAAQAAQACAQAACAACAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyl-tetrahydrofuran-3,4-diol;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1S)-1-methyl-2-[3-[(1R,2R,3S,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyloxolane-3,4-diol;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] [(2S)-1-[[1-oxo-3-[(1R,2R,3S,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propyl]amino]propan-2-yl] phosphate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-methanidyloxolane-3,4-diol;cobalt;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2<I>S</I>)-1-[3-[(1<I>R</I>,2<I>R</I>,3<I>S</I>,4<I>Z</I>,7<I>S</I>,9<I>Z</I>,12<I>S</I>,13<I>S</I>,14<I>Z</I>,17<I>S</I>,18<I>S</I>,19<I>R</I>)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1<I>H</I>-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyloxolane-3,4-diol;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3S,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyl-oxolane-3,4-diol;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3S,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-azanyl-2-oxidanylidene-ethyl)-7,12,17-tris(3-azanyl-3-oxidanylidene-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-adenin-9-yl-5-methanidyl-tetrahydrofuran-3,4-diol;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] [(1S)-1-methyl-2-[3-[(1R,2R,3S,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-keto-ethyl)-7,12,17-tris(3-amino-3-keto-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;-1;/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56+,57-,59-,60-,61-,62-;4-,6-,7-,10-;/m01./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
DFDCDQDATCDZSO-YGHJOQEPSA-L

>  <PUBCHEM_EXACT_MASS>
1578.658339

>  <PUBCHEM_MOLECULAR_FORMULA>
C72H100CoN18O17P-3

>  <PUBCHEM_MOLECULAR_WEIGHT>
1579.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@@H](C)CNC(=O)CC[C@]\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]

>  <PUBCHEM_CACTVS_TPSA>
571

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1578.658339

>  <PUBCHEM_TOTAL_CHARGE>
-3

>  <PUBCHEM_HEAVY_ATOM_COUNT>
109

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
18

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  20  6
1  21  6
1  22  6
1  23  6
1  24  6
1  40  6

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
92  10  5
101  104  8
104  107  8
106  109  6
24  60  8
24  61  8
25  61  8
25  69  8
26  101  8
26  102  8
80  26  5
34  102  8
34  104  8
35  101  8
35  108  8
36  107  8
36  108  8
38  52  6
39  110  5
68  4  6
51  40  5
41  63  6
44  64  5
45  67  6
46  66  6
79  5  6
55  75  6
57  73  6
58  74  6
60  69  8
60  78  8
69  86  8
78  90  8
85  166  6
86  91  8
90  91  8
95  179  6
99  103  6

$$$$
