375
  Mrv0541 02231214382D          

 18 17  0  0  1  0            999 V2000
    3.3626    0.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    1.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    3.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    4.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    4.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0168    3.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    3.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023    4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  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
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00375

> <DATABASE_NAME>
drugbank

> <SMILES>
ClCC1CO1.NCCNCCNCCNCCN

> <INCHI_IDENTIFIER>
InChI=1S/C8H23N5.C3H5ClO/c9-1-3-11-5-7-13-8-6-12-4-2-10;4-1-3-2-5-3/h11-13H,1-10H2;3H,1-2H2

> <INCHI_KEY>
InChIKey=GMRWGQCZJGVHKL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.970034700248945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
281.19823825

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H28ClN5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethyl)[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amine; 2-(chloromethyl)oxirane

> <JCHEM_LOGP>
-2.515652919

> <JCHEM_MASS>
281.826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
9.814480476075257

> <JCHEM_POLAR_SURFACE_AREA>
88.13

> <JCHEM_REFRACTIVITY>
56.041800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
epichlorohydrin; tetraethylenepentamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00375

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Colestipol

> <SYNONYMS>
Colestipolum; Copolymer of bis(2-aminoethyl)amine and 2-(chloromethyl)oxirane

> <BRANDS>
Cholestabyl; Colestid; Colestipol Hydrochloride; Lestid

> <SALTS>
Colestipol Hydrochloride

$$$$