Mrv1909 01052319562D          

 13 31  0  0  0  0            999 V2000
    0.0466    0.4225    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    0.5600    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.9447    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -0.1763    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    0.3844    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -0.2566    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    0.2558    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -0.3880    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    0.1746    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -0.9447    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -0.5634    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -0.4264    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -0.0711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  ISO  8   1  10   2  10   3  10   4  10   5  10   6  10   7  10   8  10
M  ISO  4   9  10  10  10  11  10  12  10
M  END
> <DATABASE_ID>
DB17408

> <DATABASE_NAME>
drugbank

> <SMILES>
S[10B]1234[10B]567[10B]89%10[10B]%11%12%13[10B]585[10B]%118%11[10B]%12%12%14[10B]9%139[10B]16%10[10B]2%129[10B]38%14[10B]475%11

> <INCHI_IDENTIFIER>
InChI=1S/B12HS/c13-12-7-2-1-3(2,7)5(1)6(1)4(1,2)8(2,7,12)10(4,6,12)11(5,6,12)9(3,5,7)12/h13H/i1-1,2-1,3-1,4-1,5-1,6-1,7-1,8-1,9-1,10-1,11-1,12-1

> <INCHI_KEY>
CSMJVHYLALIZNX-ZZMMYOJQSA-N

> <FORMULA>
B12HS

> <MOLECULAR_WEIGHT>
153.22

> <EXACT_MASS>
153.13514

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.086699419379546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1,2,3,4,5,6,7,8,9,10,11,12-10B12)-1lambda5,2lambda5,3lambda5,4lambda5,5lambda5,6lambda5,7lambda5,8lambda5,9lambda5,10lambda5,11lambda5,12lambda6-nonadecacyclo[5.4.1.0^{1,3}.0^{1,4}.0^{2,6}.0^{2,7}.0^{2,12}.0^{3,5}.0^{3,6}.0^{4,9}.0^{4,11}.0^{5,8}.0^{5,9}.0^{6,8}.0^{7,10}.0^{8,10}.0^{9,11}.0^{10,12}.0^{11,12}]dodecaborane-12-thiol

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
19

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
6.5558

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB17408

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Borocaptate

> <SALTS>
Borocaptate sodium

$$$$