444031
  -OEChem-10051719163D

 62 66  0     1  0  0  0  0  0999 V2000
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   -8.0618   -0.0930   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -1.6586    0.6673 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.3965    0.7579   -2.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -0.9111    0.4916 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6673   -0.0537   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -2.3721    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -0.4507    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   -2.7557   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -1.5768    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -0.5441   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    1.4267    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -0.1682   -1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -0.4513    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   -1.1272    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    2.4074   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -0.3496   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    1.6294    1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -0.3706    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -1.5636    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    3.7279   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063   -0.7861   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    2.9499    1.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    0.4382   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053   -1.1167    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7067   -1.3931    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    3.9991    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551    0.4917   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7647   -0.2458    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5687    1.2028   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3677   -1.0618    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0014    1.0420   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -0.9536    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -2.5899   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -2.9928    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1449   -2.8351   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -1.4326   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -2.5290    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1730    0.5253    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -1.2534    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    2.2517   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    0.1827   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    0.8569    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791    1.3990   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    0.7598   -3.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056   -2.0294    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0245   -0.6376   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00496

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1

> <INCHI_KEY>
HXGBXQDTNZMWGS-RUZDIDTESA-N

> <FORMULA>
C28H30N2O2

> <MOLECULAR_WEIGHT>
426.55

> <EXACT_MASS>
426.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9992208404879951

> <JCHEM_AVERAGE_POLARIZABILITY>
48.62484781012939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.540284133666668

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.212146603505996

> <JCHEM_PKA_STRONGEST_BASIC>
10.108034786798411

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
128.37470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$