Mrv1652312081619472D          

 22 22  0  0  0  0            999 V2000
   -0.8846    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    2.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -2.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -2.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -0.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -3.2804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    0.0000    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001480

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O3.ClH/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;/h5-7H,4H2,1-3H3,(H4,15,16,17,18);1H

> <INCHI_KEY>
YLCCEQZHUHUYPA-UHFFFAOYSA-N

> <FORMULA>
C14H19ClN4O3

> <MOLECULAR_WEIGHT>
326.78

> <EXACT_MASS>
326.1145682

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.709222332283744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine hydrochloride

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.2839073299999995

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.33440529178666

> <JCHEM_PKA_STRONGEST_BASIC>
7.156319189418069

> <JCHEM_POLAR_SURFACE_AREA>
105.50999999999999

> <JCHEM_REFRACTIVITY>
81.5094

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethoprim hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001480

> <NAME>
Trimethoprim hydrochloride

> <DRUG_DRUGBANK_ID>
DB00440

> <DRUG_NAME>
Trimethoprim

> <CAS_NUMBER>
60834-30-2

> <UNII>
9XE000OU9B

$$$$