17700
  -OEChem-08212013263D

 48 49  0     0  0  0  0  0  0999 V2000
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    1.6060    0.0218    0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    1.0545    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    0.1183    0.8249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.0035   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260    0.3985    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -1.4877   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    0.4418    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    0.8144   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -2.3752    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    0.3228    1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -1.8839   -1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    0.3378    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869   -0.1998    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    2.1598   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    1.1747    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -3.7343    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304    0.6830    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -3.2431   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606    1.1089    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -4.1682   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.4157    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    1.5642    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    2.9412   -2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    3.5842   -3.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    0.8498   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -2.0604    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -0.0634    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -1.1823   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    1.4273    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -0.1140    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    0.2009   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -1.2874    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    2.4308   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.5494   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    1.4999   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -4.4553    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    0.6175    3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -3.5814   -2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235    1.3847    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -5.2266   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120   -0.2307    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692    0.0261   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -1.5026   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    1.9476    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    1.8125    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    2.1170    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316    4.1544   -4.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4 14  1  0  0  0  0
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  5  6  1  0  0  0  0
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 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15783

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCOC(=O)C(OCC#C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3

> <INCHI_KEY>
QNPHCSSJLHAKSA-UHFFFAOYSA-N

> <FORMULA>
C21H23NO3

> <MOLECULAR_WEIGHT>
337.419

> <EXACT_MASS>
337.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9632082802710649

> <JCHEM_AVERAGE_POLARIZABILITY>
37.592019939833094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 2,2-diphenyl-2-(prop-2-yn-1-yloxy)acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.5932952159999996

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.417970119094417

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
98.6017

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

$$$$