Mrv0541 02231217252D          

 21 24  0  0  0  0            999 V2000
    2.7183    0.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.9186    0.0000 Re  0  3  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    0.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    0.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -0.9186    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.5339   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -0.9186    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.5964   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  3  6  1  0  0  0  0
  6  7  3  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19  3  1  1  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
  8 21  1  0  0  0  0
 12 21  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB04100

> <DATABASE_NAME>
drugbank

> <SMILES>
[O]#C[Re+]1(C#[O])(C#[O])N2C=CC=C3C=CC4=CC=CN1C4=C23

> <INCHI_IDENTIFIER>
InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;/q-2;;;;+3

> <INCHI_KEY>
InChIKey=MJGBWBLYZOUDIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.497969388887242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
451.009242919

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C15H8N2O3Re

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15,15,15-tris(hydroxymethyl)-1,12-diaza-15-rhenatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaen-15-ylium

> <ALOGPS_LOGP>
1.86

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MASS>
450.443

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
112.82169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15,15,15-tris(hydroxymethyl)-1,12-diaza-15-rhenatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaen-15-ylium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04100

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1,10 Phenanthroline)-(Tri-Carbon Monoxide) Rhenium (I)

$$$$