Mrv0541 02231215382D          

 59 70  0  0  0  0            999 V2000
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    1.7238   -1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1077   -2.6575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7342   -2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3047   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2169    0.1576    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 Ru  0  2  0  0  0  0  0  0  0  0  0  0
    1.8066    1.9795    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4711    2.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    3.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5131    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0842   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    0.6738    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2010    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  1  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 32  1  1  0  0  0
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 45 32  1  1  0  0  0
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 46 47  2  0  0  0  0
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 45 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 32  1  1  0  0  0
 51 56  1  0  0  0  0
 57 32  1  6  0  0  0
  4 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
  2 59  1  0  0  0  0
M  CHG  1  32   2
M  END
> <DATABASE_ID>
DB01663

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC2=C3C=C(CCCCCCCCC(=O)N[C@H]4[C@H]5C[C@@H]6C[C@@H](C[C@H]4C6)C5)C=CN3[Ru++]34(N5C=CC=CC5=C5C=CC=CN35)(N3C=CC=CC3=C3C=CC=CN43)N2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H41N3O.2C10H8N2.Ru/c1-21-10-12-31-27(14-21)28-20-22(11-13-32-28)8-6-4-2-3-5-7-9-29(34)33-30-25-16-23-15-24(18-25)19-26(30)17-23;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-14,20,23-26,30H,2-9,15-19H2,1H3,(H,33,34);2*1-8H;/q3*-2;+8/b28-27-;2*10-9-;/t23-,24+,25-,26+,30-;;;

> <INCHI_KEY>
IGSCYCAKHRXAKK-KBBCMHLPSA-N

> <FORMULA>
C50H57N7ORu

> <MOLECULAR_WEIGHT>
873.1

> <EXACT_MASS>
873.366808984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0058820338258547

> <JCHEM_AVERAGE_POLARIZABILITY>
91.99159370536046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(8-{[(1R,3S,5R,7S)-adamantan-2-yl]carbamoyl}octyl)-4-methyl-7,7',7'',9,9',9''-hexaaza-8-ruthena-8,8',8''-spiroter[tricyclo[7.4.0.0^{2,7}]tridecane]-1,1',1'',3,3',3'',5,5',5'',10,10',10'',12,12',12''-pentadecaene-8,8-bis(ylium)

> <JCHEM_LOGP>
9.7804

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.126040793132518

> <JCHEM_PKA_STRONGEST_BASIC>
9.332420011913772

> <JCHEM_POLAR_SURFACE_AREA>
48.54000000000001

> <JCHEM_REFRACTIVITY>
250.40190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01663

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02060

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
lambda-bis(2,2'-bipyridine)-(5-methyl-2-2'-bipyridine)-C9-adamantane ruthenium (II)

$$$$