440
  Mrv0541 02231214412D          

 21 22  0  0  0  0            999 V2000
    6.3799    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  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
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00440

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O3/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)

> <INCHI_KEY>
InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.713702230056416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
290.137890462

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N4O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.2839073299999995

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
290.3177

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00440

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trimethoprim

> <SYNONYMS>
Trimethoprim; Triméthoprime; Trimethoprimum; Trimetoprima

> <BRANDS>
Alprim; Catin; Eumi; Inflamnil; Lannacher; Lariago; Meprim; Metipine; Monotrim; Motrim; Primsol; Proloprim; Trimpex; Triprim

$$$$