Mrv1909 10152020322D          

 21 24  0  0  0  0            999 V2000
    0.2369    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    0.0000    0.0000 Re  0  3  0  0  0  0  0  0  0  0  0  0
   -0.7303   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  2  0  0  0  0
 14 12  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
 18 15  1  0  0  0  0
 16 15  3  0  0  0  0
 18 20  1  0  0  0  0
 20 17  3  0  0  0  0
 18 21  1  0  0  0  0
 21 19  3  0  0  0  0
 18 14  1  0  0  0  0
 18 13  1  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
DB04100

> <DATABASE_NAME>
drugbank

> <SMILES>
[O]#C[Re+]1(C#[O])(C#[O])[N]2=CC=CC3=C2C2=C(C=CC=[N]12)C=C3

> <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;;;;+1

> <INCHI_KEY>
XCPVAMYUZCTTHM-UHFFFAOYSA-N

> <FORMULA>
C15H8N2O3Re

> <MOLECULAR_WEIGHT>
450.446

> <EXACT_MASS>
451.00869

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
28.371012948967877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15,15,15-tris(hydroxymethyl)-1lambda4,12lambda4-diaza-15-rhenatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-ylium

> <ALOGPS_LOGP>
2.37

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_POLAR_SURFACE_AREA>
38.42

> <JCHEM_REFRACTIVITY>
131.59910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5S,9S,10S,15S,19R,20R)-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-{[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(5-methoxy-1,3-benzodiazol-1-yl)oxolan-3-yl hydrogen phosphonato]oxy}propyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22lambda5,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04100

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02771

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tricarbonyl(1,10-phenanthroline)rhenium(1+)

> <SYNONYMS>
(1,10 phenanthroline)-(tri-carbon monoxide) rhenium (I); tricarbonyl(1,10-phenanthroline)rhenium(I)

$$$$