51712
  -OEChem-10061700183D

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   -3.6077    0.3602   -0.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    1.1686   -0.5854 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -1.2970    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    1.0851    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.0945   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    1.1913    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6789    0.4536    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    1.1885    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994   -1.0097    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    0.8361   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993   -0.9410   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -1.5543   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -2.4407    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    0.9450   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    1.1506    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    0.6772   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -1.2944    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    2.0376    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -0.2948   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -0.8893    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    1.2430    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917    2.1968    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0143    1.3434    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -1.4723    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1094   -1.5834    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    0.2301   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    1.8840   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2668   -1.2575   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8462   -3.3254    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3247    0.5600   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13247

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)

> <INCHI_KEY>
ZULJGOSFKWFVRX-UHFFFAOYSA-N

> <FORMULA>
C14H27N3O2

> <MOLECULAR_WEIGHT>
269.389

> <EXACT_MASS>
269.210327121

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.803684490124745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[bis(propan-2-yl)amino]ethyl}-2-(2-oxopyrrolidin-1-yl)acetamide

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.10419400866666628

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.849032630218588

> <JCHEM_PKA_STRONGEST_BASIC>
9.605961268594719

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
76.31200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pramiracetam

> <JCHEM_VEBER_RULE>
0

$$$$