Mrv1652306231722422D          

 22 23  0  0  0  0            999 V2000
    0.1279   -6.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -5.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -5.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -5.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -4.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -3.5460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -4.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -4.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -3.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -3.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -4.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -4.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -4.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -3.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -3.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -3.4525    0.0000 C   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13436

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)C1(CCN(CCOCCO)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO3/c1-2-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3

> <INCHI_KEY>
FVYYUBRKVVOOAV-UHFFFAOYSA-N

> <FORMULA>
C18H27NO3

> <MOLECULAR_WEIGHT>
305.418

> <EXACT_MASS>
305.199093733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14787507759789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenylpiperidin-4-yl}propan-1-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.2461822346666667

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.174970340147304

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121189353135577

> <JCHEM_PKA_STRONGEST_BASIC>
8.062125776061722

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
88.47980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
droxypropine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13436

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Droxypropine

> <SYNONYMS>
Droxypropine

$$$$