236
  Mrv0541 02231214322D          

 16 16  0  0  0  0            999 V2000
    1.6500   -3.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00236

> <DATABASE_NAME>
drugbank

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.803198355509219e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
28.439271640934393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.4107813379999997

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2556815410743145

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
69.45280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00236

> <SECONDARY_ACCESSION_NUMBERS>
APRD00693

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <SYNONYMS>
1,4-bis(3-bromopropionyl)piperazine; N,N-bis-(3-bromopropionyl)-piperazine; Pipobroman; Pipobromanum

> <INTERNATIONAL_BRANDS>
Vercite; Vercyte

$$$$