10898559
 OpenBabel05082101102D

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 26160  1  0  0  0  0
 26161  1  0  0  0  0
 27 76  1  0  0  0  0
 27162  1  0  0  0  0
 27163  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 29 85  2  0  0  0  0
 29 86  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 38  1  1  0  0  0
 31 33  1  0  0  0  0
 31 37  1  6  0  0  0
 31 39  1  0  0  0  0
 32 34  1  0  0  0  0
 32 93  1  6  0  0  0
 33 36  1  0  0  0  0
 33 41  1  0  0  0  0
 33 94  1  6  0  0  0
 34 35  1  0  0  0  0
 34 42  1  0  0  0  0
 34 95  1  1  0  0  0
 35 40  1  0  0  0  0
 35 43  1  1  0  0  0
 35 45  1  0  0  0  0
 36 44  2  0  0  0  0
 37 48  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 98  1  0  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
 39101  1  0  0  0  0
 39102  1  0  0  0  0
 39103  1  0  0  0  0
 40 46  1  0  0  0  0
 41 47  1  0  0  0  0
 41104  1  0  0  0  0
 41105  1  0  0  0  0
 42 52  1  0  0  0  0
 42106  1  0  0  0  0
 42107  1  0  0  0  0
 43 51  1  0  0  0  0
 43108  1  0  0  0  0
 43109  1  0  0  0  0
 44 49  1  0  0  0  0
 44 55  1  0  0  0  0
 45110  1  0  0  0  0
 45111  1  0  0  0  0
 45112  1  0  0  0  0
 46 53  2  0  0  0  0
 46 59  1  0  0  0  0
 47 64  1  0  0  0  0
 47113  1  0  0  0  0
 47114  1  0  0  0  0
 49 50  1  0  0  0  0
 50 54  1  0  0  0  0
 50 61  1  6  0  0  0
 50 63  1  0  0  0  0
 51 66  1  0  0  0  0
 51115  1  0  0  0  0
 51116  1  0  0  0  0
 53 56  1  0  0  0  0
 54 58  1  0  0  0  0
 54 65  1  0  0  0  0
 54117  1  6  0  0  0
 55118  1  0  0  0  0
 55119  1  0  0  0  0
 55120  1  0  0  0  0
 56 57  1  0  0  0  0
 56 68  1  0  0  0  0
 56121  1  6  0  0  0
 57 62  1  0  0  0  0
 57 69  1  0  0  0  0
 57 70  1  0  0  0  0
 58 67  2  0  0  0  0
 59122  1  0  0  0  0
 59123  1  0  0  0  0
 59124  1  0  0  0  0
 60125  1  0  0  0  0
 60126  1  0  0  0  0
 60127  1  0  0  0  0
 61 72  1  0  0  0  0
 61128  1  0  0  0  0
 61129  1  0  0  0  0
 62 67  1  0  0  0  0
 63130  1  0  0  0  0
 63131  1  0  0  0  0
 63132  1  0  0  0  0
 65 71  1  0  0  0  0
 65135  1  0  0  0  0
 65136  1  0  0  0  0
 67137  1  0  0  0  0
 68 73  1  0  0  0  0
 68138  1  0  0  0  0
 68139  1  0  0  0  0
 69142  1  0  0  0  0
 69143  1  0  0  0  0
 69144  1  0  0  0  0
 70145  1  0  0  0  0
 70146  1  0  0  0  0
 70147  1  0  0  0  0
 71 75  1  0  0  0  0
 71148  1  0  0  0  0
 71149  1  0  0  0  0
 73 76  1  0  0  0  0
 73150  1  0  0  0  0
 73151  1  0  0  0  0
 74 77  1  0  0  0  0
 74155  1  0  0  0  0
 74156  1  0  0  0  0
 77 78  1  0  0  0  0
 77159  1  0  0  0  0
 78164  1  0  0  0  0
 78165  1  0  0  0  0
 78166  1  0  0  0  0
 79 11  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 79167  1  6  0  0  0
 80 15  1  0  0  0  0
 80 82  1  0  0  0  0
 80168  1  6  0  0  0
 81 83  1  0  0  0  0
 81169  1  1  0  0  0
 82 28  1  0  0  0  0
 82170  1  6  0  0  0
 83171  1  0  0  0  0
 83172  1  0  0  0  0
 84 86  2  0  0  0  0
 84 87  1  0  0  0  0
 85174  1  0  0  0  0
 86 88  1  0  0  0  0
 87 89  2  0  0  0  0
 87176  1  0  0  0  0
 88 90  2  0  0  0  0
 88177  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  1  0  0  0  0
 90 92  1  0  0  0  0
 91178  1  0  0  0  0
 91179  1  0  0  0  0
 91180  1  0  0  0  0
 92181  1  0  0  0  0
 92182  1  0  0  0  0
 92183  1  0  0  0  0
M  CHG  4   1   3  12  -1  17  -1  60  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
10898559

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
3150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//AIAAAAQAAAAAAAAAAAAAWLEiBAwAAAAAAAAAFgB8AAAHgAQCCAAD7zhngY30LfMFxCoQyVzdICCgC0xEqAB2KE4dJiLeLLAmZGeYAhvlgLbyCf8ucKfiAAAQAAQACAQAACAACAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cobaltic;carbanide;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,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-24-id-3-yl]propanoylamino]ethyl] phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
carbanide;cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] 1-[[1-oxo-3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,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-24-id-3-yl]propyl]amino]propan-2-yl phosphate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
carbanide;cobalt(3+);[(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] 1-[3-[(1<I>R</I>,2<I>R</I>,3<I>R</I>,5<I>Z</I>,7<I>S</I>,10<I>Z</I>,12<I>S</I>,13<I>S</I>,15<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-24-id-3-yl]propanoylamino]propan-2-yl phosphate

>  <PUBCHEM_IUPAC_NAME>
carbanide;cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,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-24-id-3-yl]propanoylamino]propan-2-yl phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
carbanide;cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,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-24-id-3-yl]propanoylamino]propan-2-yl phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cobaltic;carbanide;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] [1-methyl-2-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,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-24-id-3-yl]propanoylamino]ethyl] phosphate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C62H90N13O14P.CH3.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;;/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);1H3;/q;-1;+3/p-2/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ZFLASALABLFSNM-WYVZQNDMSA-L

>  <PUBCHEM_EXACT_MASS>
1343.5878

>  <PUBCHEM_MOLECULAR_FORMULA>
C63H91CoN13O14P

>  <PUBCHEM_MOLECULAR_WEIGHT>
1344.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
[CH3-].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(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[CH3-].CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])OC(C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]

>  <PUBCHEM_CACTVS_TPSA>
452

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1343.5878

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
92

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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  17  6
1  60  6

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
79  11  5
80  15  5
82  28  5
28  84  8
28  85  8
29  85  8
29  86  8
30  38  5
31  39  5
32  93  6
33  41  5
34  42  6
35  45  6
50  63  5
54  65  5
56  68  5
77  78  3
81  83  6
84  86  8
84  87  8
86  88  8
87  89  8
88  90  8
89  90  8

$$$$
