Mrv1652310201623172D          

 23 26  0  0  1  0            999 V2000
    0.7311    7.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    6.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    5.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    3.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262    3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    2.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    3.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    4.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    1.7590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1027    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332    0.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332    1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485    1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    1.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    2.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
 15 10  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 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
 18 22  1  0  0  0  0
 15 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12066

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=CC=C2C=C(C=CC2=C1)[C@@]1(O)CCN2C=NC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1

> <INCHI_KEY>
OZPFIJIOIVJZMN-SFHVURJKSA-N

> <FORMULA>
C18H17N3O2

> <MOLECULAR_WEIGHT>
307.353

> <EXACT_MASS>
307.132076799

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.208029321856095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(7S)-7-hydroxy-5H,6H,7H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
0.7526204230000002

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.95161748753764

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.853757070301505

> <JCHEM_PKA_STRONGEST_BASIC>
6.204180076772988

> <JCHEM_POLAR_SURFACE_AREA>
67.15

> <JCHEM_REFRACTIVITY>
88.29799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(7S)-7-hydroxy-5H,6H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12066

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Orteronel

> <SYNONYMS>
Orteronel

$$$$