Mrv1909 02082019432D          

 23 25  0  0  0  0            999 V2000
   -1.4203   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    0.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -1.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -2.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    0.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -0.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    1.0839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8492    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    1.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    2.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  8  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 10  7  2  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
 15 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 14  2  0  0  0  0
 18 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  6  0  0  0
 18 21  1  1  0  0  0
 22 20  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04582

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@@]1(C)N=C(NC1=O)C1=NC2=CC=CC=C2C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1

> <INCHI_KEY>
CABMTIJINOIHOD-QGZVFWFLSA-N

> <FORMULA>
C17H17N3O3

> <MOLECULAR_WEIGHT>
311.3352

> <EXACT_MASS>
311.126991425

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997367928913965

> <JCHEM_AVERAGE_POLARIZABILITY>
32.66985139363087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.7264768108630446

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.70219683634998

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6689466904942236

> <JCHEM_PKA_STRONGEST_BASIC>
1.7675915017222554

> <JCHEM_POLAR_SURFACE_AREA>
91.65

> <JCHEM_REFRACTIVITY>
84.1053

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04582

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Imazaquin

> <SYNONYMS>
(R)-imazaquin

$$$$