25195380
 OpenBabel05082101102D

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 28169  1  0  0  0  0
 28170  1  0  0  0  0
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 29171  1  0  0  0  0
 29172  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 41  1  6  0  0  0
 31 33  1  0  0  0  0
 31 92  1  1  0  0  0
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 32 49  1  1  0  0  0
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 34 37  1  0  0  0  0
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 37 94  1  1  0  0  0
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 50103  1  0  0  0  0
 50104  1  0  0  0  0
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 59118  1  0  0  0  0
 59119  1  0  0  0  0
 59120  1  0  0  0  0
 60 73  1  0  0  0  0
 60121  1  0  0  0  0
 60122  1  0  0  0  0
 61123  1  0  0  0  0
 61124  1  0  0  0  0
 61125  1  0  0  0  0
 62 74  1  0  0  0  0
 62126  1  0  0  0  0
 62127  1  0  0  0  0
 63128  1  0  0  0  0
 63129  1  0  0  0  0
 63130  1  0  0  0  0
 64131  1  0  0  0  0
 64132  1  0  0  0  0
 64133  1  0  0  0  0
 65134  1  0  0  0  0
 65135  1  0  0  0  0
 65136  1  0  0  0  0
 66 76  1  0  0  0  0
 68 78  1  0  0  0  0
 68137  1  0  0  0  0
 68138  1  0  0  0  0
 69 79  1  0  0  0  0
 69139  1  0  0  0  0
 69140  1  0  0  0  0
 71 77  2  0  0  0  0
 71141  1  0  0  0  0
 72 81  1  0  0  0  0
 72142  1  6  0  0  0
 73 82  1  0  0  0  0
 73143  1  0  0  0  0
 73144  1  0  0  0  0
 74 83  1  0  0  0  0
 74145  1  0  0  0  0
 74146  1  0  0  0  0
 76 80  2  0  0  0  0
 76147  1  0  0  0  0
 77 80  1  0  0  0  0
 77 86  1  0  0  0  0
 80 87  1  0  0  0  0
 81  8  1  0  0  0  0
 81 84  1  0  0  0  0
 81150  1  6  0  0  0
 84 85  1  0  0  0  0
 84153  1  6  0  0  0
 85 88  1  0  0  0  0
 85154  1  1  0  0  0
 86157  1  0  0  0  0
 86158  1  0  0  0  0
 86159  1  0  0  0  0
 87161  1  0  0  0  0
 87162  1  0  0  0  0
 87163  1  0  0  0  0
 88167  1  0  0  0  0
 88168  1  0  0  0  0
 89 90  1  0  0  0  0
 89173  1  0  0  0  0
 89174  1  0  0  0  0
 90 91  1  0  0  0  0
 90175  1  6  0  0  0
 91177  1  0  0  0  0
 91178  1  0  0  0  0
 91179  1  0  0  0  0
M  CHG  1  18  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
25195380

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
3160

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

>  <PUBCHEM_CACTVS_HBOND_DONOR>
10

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//AIAAAAQAAAAAAAAAAAAAWLFiRAwQIEAAAAQAFgB8AAAHgAQCCAAD7zhngY30LfMFxCoQyVzdICCgC0xEqAB2KE4dJiLeLLAmZGeYAhvlgLbyCf8ucKfiAAAQAAQACAQAACAACAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,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] hydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] [(2R)-1-[[1-oxo-3-[(1R,2R,3R,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] hydrogen phosphate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
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>R</I>)-1-[3-[(1<I>R</I>,2<I>R</I>,3<I>R</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] hydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,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] hydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,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] hydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,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] hydrogen phosphate

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

>  <PUBCHEM_IUPAC_INCHIKEY>
FEZWOUWWJOYMLT-DSRCUDDDSA-M

>  <PUBCHEM_EXACT_MASS>
1329.57215

>  <PUBCHEM_MOLECULAR_FORMULA>
C62H89CoN13O14P-

>  <PUBCHEM_MOLECULAR_WEIGHT>
1330.4

>  <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.[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.[Co]

>  <PUBCHEM_CACTVS_TPSA>
449

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1329.57215

>  <PUBCHEM_TOTAL_CHARGE>
-1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
91

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  17  6
1  18  6
1  19  6
1  20  6
1  21  6

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
21  56  8
21  57  8
22  57  8
22  66  8
30  41  6
31  92  5
32  50  6
33  52  5
36  55  5
37  54  6
45  63  6
47  60  6
48  62  6
56  66  8
56  71  8
66  76  8
71  77  8
72  142  6
76  80  8
77  80  8
81  8  5
84  153  6
85  88  6
90  91  5

$$$$
