61996
  -OEChem-10051719383D

 56 58  0     1  0  0  0  0  0999 V2000
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   -1.4373   -1.0103   -0.0546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9000   -0.5259   -1.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7864   -0.3233   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    0.4251    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0473    0.2608    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    1.4220    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    1.3129   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171   -2.1235    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    2.7719    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856    2.6628   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888   -0.7979    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514    1.1710   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789    3.3923    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669   -0.9499    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    1.0189   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874   -0.0416    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9721   -0.3344   -2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.8411   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -0.2017    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -1.7611    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -1.1310   -2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -0.7936   -3.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -2.2903   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    0.0667   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -1.3898   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    1.4929    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.0742    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -0.5089   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3072   -1.6678    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099   -2.6925    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -2.8287   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    3.3388    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01571

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3

> <INCHI_KEY>
MLQRZXNZHAOCHQ-UHFFFAOYSA-N

> <FORMULA>
C23H30N2O

> <MOLECULAR_WEIGHT>
350.4971

> <EXACT_MASS>
350.235813592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9917981622667226

> <JCHEM_AVERAGE_POLARIZABILITY>
41.58835360408233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.294822107666667

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.082512080964243

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
107.89890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$