55647
  -OEChem-10261720133D

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    5.6111   -0.5871   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -3.4756    1.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    1.5472   -0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -2.6460    0.0171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8612   -2.8223   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -4.2901   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -1.1835    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -5.1484    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -4.8941    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -0.2881   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    1.1541   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    2.0005   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    1.6136   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    3.3310    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936    2.9441   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559    3.8026    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    2.2738    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    1.5148    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    1.9040    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685    0.4462   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    1.1919    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -0.2661   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    0.1068    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673   -1.6855   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116   -2.9515   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -2.4322    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -2.2767   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4777   -4.4068   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964   -0.8506    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -1.0820    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -4.9251    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -6.2080    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633   -5.4665    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -5.2525    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -3.3454    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -0.3708   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003   -0.6185   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374    0.9547   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    4.0616    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152    3.3113   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    0.5558   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    4.8383    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.7423    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    0.1471   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    1.4862    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.0924   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674   -2.1235   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515   -2.4691   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487   -1.3554   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01814

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O2/c1-25-19-13-10-17(11-14-19)21(24)23-20-8-3-2-6-16(20)9-12-18-7-4-5-15-22-18/h2-3,6,8,10-11,13-14,18,22H,4-5,7,9,12,15H2,1H3,(H,23,24)

> <INCHI_KEY>
QLMVRMLCNYDKJN-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O2

> <MOLECULAR_WEIGHT>
338.451

> <EXACT_MASS>
338.199428085

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.831875329402166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.109171257333334

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.518332753667718

> <JCHEM_PKA_STRONGEST_BASIC>
10.26937154947462

> <JCHEM_POLAR_SURFACE_AREA>
50.36

> <JCHEM_REFRACTIVITY>
102.47089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-N-{2-[2-(piperidin-2-yl)ethyl]phenyl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$