10424768
  -OEChem-09151813123D

 40 41  0     1  0  0  0  0  0999 V2000
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    4.6069   -1.6732   -0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    1.2545    0.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    0.9263   -0.8224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    0.5478    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    0.3168    0.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9664    0.0021    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    0.7700    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.3106    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.2184   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -1.0824    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -1.0967    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -1.8604    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.0935   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    1.0493   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    2.8255   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613    2.2006   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -3.0440   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    1.9860   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -3.6053   -2.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447    2.7508   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780    1.6097    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.0895    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    0.4678   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    2.2089    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -1.9166    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171   -2.8852    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    2.5894    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2369    1.1884   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    3.8485   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    2.7228   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2577   -3.6255   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4512    3.4293    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
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  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
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 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14701

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$