9796590
  -OEChem-10051722403D

 40 43  0     1  0  0  0  0  0999 V2000
    2.8707   -0.9038   -2.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346    1.0367    1.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    0.3588    0.6115 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -1.4186    1.8567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -0.5389   -0.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    0.0177   -1.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6605    1.2789   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -0.5389    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657    1.6219   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    0.2714   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -1.6474    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -0.1873    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849   -0.7330   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.5045   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -0.5152   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    0.7389    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    1.7382    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -1.5144   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    0.9568    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -0.0471    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -1.2804   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    0.1952    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4273   -0.3942    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    2.1327   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    1.0172   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    1.9151   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    2.3624    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -2.5899    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154    0.3223    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.7023   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -0.4652   -2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    2.3060    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    2.7086    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -2.4882   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    1.9229    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -2.0991   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7290   -1.1496   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6299   -0.0957    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9101   -1.3499   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8019    0.3716   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 31  1  0  0  0  0
  2 22  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12066

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OZPFIJIOIVJZMN-SFHVURJKSA-N/SDF?record_type=3d

> <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

$$$$