3152
  -OEChem-10051719243D

 57 60  0     1  0  0  0  0  0999 V2000
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    6.3453    1.8191   -1.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636   -0.1212    0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852   -0.7888   -0.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -0.9860   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.6134   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -0.5699    0.5272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9203   -2.0426   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -0.2646    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186   -1.4382   -2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    0.2806   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.4743   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -1.2024    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    0.4442   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.5208    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467   -0.2616   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475    1.2382   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -0.7390    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0955    0.3384   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885    1.0429   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529    0.0609    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048   -0.4623    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9570    1.6838   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912    0.0937    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7433    2.2397    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603    1.4447    1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    3.0370   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0578    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -0.2505   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7573   -2.1382   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -0.0630    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -2.4867   -2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3639    0.5869    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877   -0.7261   -2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -2.2475   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    1.0858   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303    0.7160    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.2187   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    1.4672   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8186   -1.0675   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    1.9939   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522   -1.4997    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1135   -1.5160    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    2.3202   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5052   -0.5252    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441    3.2924    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2732    1.8777    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8232   -0.7523   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00843

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3

> <INCHI_KEY>
ADEBPBSSDYVVLD-UHFFFAOYSA-N

> <FORMULA>
C24H29NO3

> <MOLECULAR_WEIGHT>
379.492

> <EXACT_MASS>
379.214743799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9925291332580624

> <JCHEM_AVERAGE_POLARIZABILITY>
44.33556165455921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.207932993666668

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.77622840044133

> <JCHEM_PKA_STRONGEST_BASIC>
9.123372272319765

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
112.1147

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$