Mrv1909 12152018032D          

 24 26  0  0  0  0            999 V2000
    4.9186    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991    2.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    3.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    4.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    5.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    6.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933    5.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    3.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 12  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16046

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN(CCC(O)=O)C(C)=C1CC1=CC(C)=C(O)C2=C1CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O3/c1-11-9-14(15-5-4-6-16(15)19(11)24)10-17-12(2)20-21(13(17)3)8-7-18(22)23/h9,24H,4-8,10H2,1-3H3,(H,22,23)

> <INCHI_KEY>
OFUOCIUIWKDKPA-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O3

> <MOLECULAR_WEIGHT>
328.412

> <EXACT_MASS>
328.178692641

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9984950935871277

> <JCHEM_AVERAGE_POLARIZABILITY>
36.89508096026182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{4-[(7-hydroxy-6-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanoic acid

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.2750625624039147

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.775335880792127

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.379018523458687

> <JCHEM_PKA_STRONGEST_BASIC>
3.491286663998398

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
105.12709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16046

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TRC150094

$$$$