497
  Mrv0541 02231216172D          

 29 32  0  0  0  0            999 V2000
   -3.3411    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -0.6439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3411   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -1.8814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -0.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832    0.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    2.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    1.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -0.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  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
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02551

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC)CNCC2=C1C=C(NC(=O)C1=CC=C3C=C(C=CC3=C1)C(N)=N)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/t14-/m0/s1

> <INCHI_KEY>
LVNMYQLXKMSQTG-AWEZNQCLSA-N

> <FORMULA>
C23H24N4O

> <MOLECULAR_WEIGHT>
372.4629

> <EXACT_MASS>
372.19501141

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9921141275627474

> <JCHEM_AVERAGE_POLARIZABILITY>
42.72160765814439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoyl-N-[(4R)-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.3828546800000003

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.541864170286189

> <JCHEM_PKA_STRONGEST_BASIC>
11.29175187750453

> <JCHEM_POLAR_SURFACE_AREA>
91.0

> <JCHEM_REFRACTIVITY>
125.34440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02551

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00201

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

$$$$