Mrv1718009151813122D          

 22 23  0  0  0  0            999 V2000
   -2.5006   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  2  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  2  0  0  0  0
 22  4  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14701

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C(CC1=C2C=CC=NC2=C(O)C=C1)NCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O3/c1-3-9-18-14(17(21)22-4-2)11-12-7-8-15(20)16-13(12)6-5-10-19-16/h1,5-8,10,14,18,20H,4,9,11H2,2H3

> <INCHI_KEY>
IQZXIKMXXCLFOK-UHFFFAOYSA-N

> <FORMULA>
C17H18N2O3

> <MOLECULAR_WEIGHT>
298.342

> <EXACT_MASS>
298.131742448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.704796629373707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-(8-hydroxyquinolin-5-yl)-2-[(prop-2-yn-1-yl)amino]propanoate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.0950698369999996

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.845506731387232

> <JCHEM_PKA_STRONGEST_BASIC>
5.335365134822593

> <JCHEM_POLAR_SURFACE_AREA>
71.45

> <JCHEM_REFRACTIVITY>
82.891

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-(8-hydroxyquinolin-5-yl)-2-(prop-2-yn-1-ylamino)propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14701

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl 8-hydroxy-alpha-(2-propynylamino)-5-quinolinepropanoate

> <SYNONYMS>
5-Quinolinepropanoic acid, 8-hydroxy-alpha-(2-propyn-1-ylamino)-, ethyl ester; Ethyl 8-hydroxy-alpha-(2-propynylamino)-5-quinolinepropanoate

$$$$