Mrv1909 05192019222D          

 10  8  0  0  0  0            999 V2000
    0.9739    0.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    0.6990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    1.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -1.4136    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001005

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NCC=C.ClCC1CO1

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

> <INCHI_KEY>
KHNXRSIBRKBJDI-UHFFFAOYSA-N

> <FORMULA>
C6H13Cl2NO

> <MOLECULAR_WEIGHT>
186.08

> <EXACT_MASS>
185.0374194

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.495351220236171e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
8.382945757571846

> <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 hydrochloride

> <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>
RenaGel

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001005

> <NAME>
Sevelamer hydrochloride

> <DRUG_DRUGBANK_ID>
DB00658

> <DRUG_NAME>
Sevelamer

> <CAS_NUMBER>
152751-57-0

> <UNII>
GLS2PGI8QG

$$$$