2911
  -OEChem-10051719263D

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   -2.6403   -0.5635    0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -1.3745    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -0.2612   -0.6679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4407   -2.7674   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613   -1.3509    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -3.6598    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436   -2.7457    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.4761   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -0.3474    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    1.1519   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    0.4458   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -0.5516    1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.2046   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -0.8252    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697    0.1652    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449    1.3600    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    2.1696   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309    2.6511    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    3.4606   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    3.7013    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -1.3558    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -2.8364   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -3.1093   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736   -0.5829    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -1.1947   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -4.4725   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568   -4.1175    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -2.7480    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849   -3.0806    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    0.2755   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -1.4366   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    0.6350    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -1.1042    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    0.4024   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    1.4598   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347    0.4104    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -1.3300    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -1.0376   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850   -0.7444   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415    0.9947   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4886   -0.7662    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270   -1.8467    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    1.1650    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945   -0.1112   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    0.5801    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    2.0109   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    2.8402    2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629    4.2794   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    4.7069    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 39  1  0  0  0  0
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  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
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 21 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00942

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2

> <INCHI_KEY>
SWRUZBWLEWHWRI-UHFFFAOYSA-N

> <FORMULA>
C19H29NO

> <MOLECULAR_WEIGHT>
287.4397

> <EXACT_MASS>
287.224914555

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9952630300510725

> <JCHEM_AVERAGE_POLARIZABILITY>
34.78751947337636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.7881168286666655

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840029634547864

> <JCHEM_PKA_STRONGEST_BASIC>
9.322450553606162

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
88.60420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$