426
  Mrv0541 02241213112D          

 28 31  0  0  0  0            999 V2000
   -4.0326    2.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    3.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831    1.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -2.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -3.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -3.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07076

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC2=CC=C(C=C2C=C1)C(=O)NC1=CC=CC(OC2CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N3O2/c24-22(25)17-10-8-16-13-18(11-9-15(16)12-17)23(27)26-19-4-3-7-21(14-19)28-20-5-1-2-6-20/h3-4,7-14,20H,1-2,5-6H2,(H3,24,25)(H,26,27)

> <INCHI_KEY>
FWTQOPWAMQXIMI-UHFFFAOYSA-N

> <FORMULA>
C23H23N3O2

> <MOLECULAR_WEIGHT>
373.4476

> <EXACT_MASS>
373.179026995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999948582256927

> <JCHEM_AVERAGE_POLARIZABILITY>
42.19388735746543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoyl-N-[3-(cyclopentyloxy)phenyl]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.172106453666666

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.36284852872525

> <JCHEM_PKA_STRONGEST_BASIC>
11.288901043883037

> <JCHEM_POLAR_SURFACE_AREA>
88.2

> <JCHEM_REFRACTIVITY>
122.59059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07076

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL]-2-NAPHTHAMIDE

$$$$