421
  Mrv0541 02241213112D          

 28 30  0  0  0  0            999 V2000
   -0.2940   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519   -0.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    0.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    0.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    0.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    3.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    3.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -2.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -1.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 22  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  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07074

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=CC2=CC=C(C=C2C(NC(=O)C2=CC=CC(O)=C2C)=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26)

> <INCHI_KEY>
OUBRALHIKGRAMA-UHFFFAOYSA-N

> <FORMULA>
C21H19N3O4

> <MOLECULAR_WEIGHT>
377.3933

> <EXACT_MASS>
377.137556111

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9940638656803735

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08514429822509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 6-carbamimidoyl-4-(3-hydroxy-2-methylbenzamido)naphthalene-2-carboxylate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.7714567212350767

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.22175582626736

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.228419588492892

> <JCHEM_PKA_STRONGEST_BASIC>
11.219527885480124

> <JCHEM_POLAR_SURFACE_AREA>
125.50000000000001

> <JCHEM_REFRACTIVITY>
118.76159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07074

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER

$$$$