155
  Mrv0541 02231216142D          

 29 32  0  0  0  0            999 V2000
   -4.1295   -2.8509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -1.6134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    1.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    0.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    0.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -0.7884    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 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02473

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=NCCC2=C1C=C(NC(=O)C1=CC=C3C=C(C=CC3=C1)C(N)=N)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)

> <INCHI_KEY>
XRHANBWAKSYPEN-UHFFFAOYSA-N

> <FORMULA>
C24H24N4O

> <MOLECULAR_WEIGHT>
384.4736

> <EXACT_MASS>
384.19501141

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1948854853012583

> <JCHEM_AVERAGE_POLARIZABILITY>
44.473967958488885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoyl-N-[1-(propan-2-yl)-3,4-dihydroisoquinolin-7-yl]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.052471582

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.357816790041046

> <JCHEM_PKA_STRONGEST_BASIC>
11.288906669940852

> <JCHEM_POLAR_SURFACE_AREA>
91.33

> <JCHEM_REFRACTIVITY>
129.5818

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02473

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00041

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

$$$$