R64
  Mrv0541 02231216392D          

 30 33  0  0  0  0            999 V2000
   -2.2375    1.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    1.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    2.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    3.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    3.3279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -1.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.3979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357   -2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -2.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03062

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=CN=C1C(=O)C1=C(C)C2=C(O1)C=CC=C2OCCCNCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3

> <INCHI_KEY>
VZBQJKIOAOUYJL-UHFFFAOYSA-N

> <FORMULA>
C23H24N4O3

> <MOLECULAR_WEIGHT>
404.4617

> <EXACT_MASS>
404.184840654

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9848806209332499

> <JCHEM_AVERAGE_POLARIZABILITY>
44.88277128062604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{[3-methyl-2-(1-methyl-1H-imidazole-2-carbonyl)-1-benzofuran-4-yl]oxy}propyl)[(pyridin-3-yl)methyl]amine

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.5525814456666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.788321910353408

> <JCHEM_POLAR_SURFACE_AREA>
82.18

> <JCHEM_REFRACTIVITY>
114.23069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03062

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02748

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone

$$$$