48041
  -OEChem-10051719323D

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    1.8728    3.9499    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    3.6794    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4456    0.6557   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2878   -0.9747   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -2.9606    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -2.2371   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -3.2301    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0313   -1.7657    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -0.2382   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092   -0.7414   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824    0.8140   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3743    1.6690    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2957    4.9930   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9993   -0.2094   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -3.7847    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -2.4466   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01228

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)

> <INCHI_KEY>
PJWPNDMDCLXCOM-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O2

> <MOLECULAR_WEIGHT>
352.4699

> <EXACT_MASS>
352.21507815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9967327427425448

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04347986976964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.492219194666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.518322236955276

> <JCHEM_PKA_STRONGEST_BASIC>
9.484395386541303

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
107.76559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$