FRC
  Mrv0541 02241213392D          

 27 29  0  0  0  0            999 V2000
   -1.0318    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    1.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    2.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    2.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261    4.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049    3.8713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    0.6950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3673   -0.0194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9548   -0.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -2.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -2.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    0.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.0194    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  6  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 26  1  1  0  0  0
 10 11  1  1  0  0  0
 10 14  1  0  0  0  0
 10 27  1  6  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07785

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(O)[C@@]([H])(CCOC1=CC2=C(C=CC=C2)C=C1)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/t13-,18+/m0/s1

> <INCHI_KEY>
UYAJDVNLQJVRHD-SCLBCKFNSA-N

> <FORMULA>
C19H21N3O3

> <MOLECULAR_WEIGHT>
339.3883

> <EXACT_MASS>
339.158291553

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001687871477293185

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33497197353144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3R,4S)-4-hydroxy-1-(naphthalen-2-yloxy)pentan-3-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.7946686639999998

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.856735136237159

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.80714452325877

> <JCHEM_PKA_STRONGEST_BASIC>
3.227849326785332

> <JCHEM_POLAR_SURFACE_AREA>
90.37

> <JCHEM_REFRACTIVITY>
94.86500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07785

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-1H-IMIDAZONE-4-CARBOXAMIDE

$$$$