658
  Mrv0541 02231214522D          

  9  8  0  0  1  0            999 V2000
    0.1473    0.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9889    1.5189    0.0000 O   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
    1.5764    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    0.3918    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
    1.8720    3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00658

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC=C.ClCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C3H5ClO.C3H7N/c4-1-3-2-5-3;1-2-3-4/h3H,1-2H2;2H,1,3-4H2

> <INCHI_KEY>
ZNSIZMQNQCNRBW-UHFFFAOYSA-N

> <FORMULA>
C6H12ClNO

> <MOLECULAR_WEIGHT>
149.619

> <EXACT_MASS>
149.060741718

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.495773143474118e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.378712225429396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(chloromethyl)oxirane; prop-2-en-1-amine

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.6772814056666667

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.187369150675658

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
20.057

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00658

> <SECONDARY_ACCESSION_NUMBERS>
APRD01226

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sevelamer

> <SYNONYMS>
Sevelamer; Sévélamer; Sevelamero; Sevelamerum

> <PRODUCTS>
Accel-sevelamer; Intelli-sevelamer; Renagel; Renvela; Sevelamer Carbonate; Sevelamer Carbonate For Oral Suspension; Sevelamer Carbonate Zentiva; Sevelamer Carbonate for Oral Suspension; Sevelamer Hydrochloride; Sevelamer carbonate; Sevelamer hydrochloride; Tasermity

> <INTERNATIONAL_BRANDS>
Phosblock

> <SALTS>
Sevelamer carbonate; Sevelamer hydrochloride

$$$$