Mrv0541 02251200592D
100111 0 0 1 0 999 V2000
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M CHG 1 46 3
M RAD 4 22 2 26 2 31 2 47 2
M END
> <DATABASE_ID>
FDB023883
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]1(CO)O[C@]2([H])N3C=[N](C4=C3C=C(C)C(C)=C4)[Co+3]345N6C7[C@]([H])(CC(N)=O)[C@@](C)(CCC(=O)NC[C@@]([H])(C)OP(O)(=O)O[C@@]1([H])[C@@]2([H])O)C6=C(C)C1=[N]3C(=CC2=[N]4C(=C(C)C3=[N]5[C@]7(C)[C@@](C)(CC(N)=O)[C@]3([H])CCC(N)=O)[C@@](C)(CC(N)=O)[C@]2([H])CCC(N)=O)C(C)(C)[C@]1([H])CCC(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C62H89N13O14P.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,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);/q-1;+4/b54-32-;/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;/m1./s1
> <INCHI_KEY>
WZKCNZHQCVHCKX-CDJWLNRFSA-N
> <FORMULA>
C62H89CoN13O14P
> <MOLECULAR_WEIGHT>
1330.3557
> <EXACT_MASS>
1329.572156327
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
134.31621064014783
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_POLAR_SURFACE_AREA>
476.41
> <JCHEM_REFRACTIVITY>
349.5717000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023883
> <GENERIC_NAME>
Cob(II)alamin
$$$$