Mrv0541 08261312252D          

 18 18  0  0  0  0            999 V2000
    2.0173   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    2.9846    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -0.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -2.7904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -1.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000385

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC1=NC(=N)NC(N)=C1C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13ClN4.ClH/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;/h3-6H,2H2,1H3,(H4,14,15,16,17);1H

> <INCHI_KEY>
JZCLIFPQURTYFA-UHFFFAOYSA-N

> <FORMULA>
C12H14Cl2N4

> <MOLECULAR_WEIGHT>
285.172

> <EXACT_MASS>
284.059551882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.997300017934414

> <JCHEM_AVERAGE_POLARIZABILITY>
25.853501177622093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-chlorophenyl)-6-ethyl-2-imino-2,3-dihydropyrimidin-4-amine hydrochloride

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.8997841308301076

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.567466560285064

> <JCHEM_PKA_STRONGEST_BASIC>
15.000013217974464

> <JCHEM_POLAR_SURFACE_AREA>
74.26

> <JCHEM_REFRACTIVITY>
89.0471

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000385

> <NAME>
Pyrimethamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00205

> <DRUG_NAME>
Pyrimethamine

> <CAS_NUMBER>
19085-09-7

> <UNII>
FDZ9T27VWT

$$$$