FR3
  Mrv0541 02231217022D          

 24 26  0  0  0  0            999 V2000
   -2.3611    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -0.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    0.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    0.1834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8929    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    1.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    0.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  6  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03572

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CO)(CCC1=CC=CC2=C1C=CC=C2)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/t15-/m1/s1

> <INCHI_KEY>
URGFTPMACWKJKU-OAHLLOKOSA-N

> <FORMULA>
C18H19N3O2

> <MOLECULAR_WEIGHT>
309.3624

> <EXACT_MASS>
309.147726867

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000172032609270873

> <JCHEM_AVERAGE_POLARIZABILITY>
33.45468592765393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R)-1-hydroxy-4-(naphthalen-1-yl)butan-2-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.1317872806666665

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.021803123603856

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.824432778839462

> <JCHEM_PKA_STRONGEST_BASIC>
3.2360873945980506

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
88.99720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03572

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01484

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FR230513

$$$$