Mrv1909 04132019382D          

 13 14  0  0  0  0            999 V2000
    0.3615   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -1.6483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    1.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13 12  1  0  0  0  0
  4  3  2  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15664

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(O)=C2C=CC=CC2=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO/c1-7-6-10(13)8-4-2-3-5-9(8)11(7)12/h2-6,13H,12H2,1H3

> <INCHI_KEY>
YJRCNAAPGQBVFS-UHFFFAOYSA-N

> <FORMULA>
C11H11NO

> <MOLECULAR_WEIGHT>
173.215

> <EXACT_MASS>
173.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999895800781112

> <JCHEM_AVERAGE_POLARIZABILITY>
18.956232088586177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-3-methylnaphthalen-1-ol

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.343652686333333

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.121522063592542

> <JCHEM_PKA_STRONGEST_BASIC>
4.981935292066389

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
54.23070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin k7

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Vitamin K7

> <SYNONYMS>
1-amino-2-methyl-4-naphthol; 1-hydroxy-3-methyl-4-aminonaphthalene; 2-methyl-4-hydroxy-1-naphthylamine; 3-methyl-4-amino-1-naphthol; 4-amino-3-methyl-1-naphthol; 4-Amino-3-methylnaphthol

> <PRODUCTS>
Folinex

$$$$