13331
  -OEChem-10051719363D

 57 59  0     1  0  0  0  0  0999 V2000
    1.3907   -0.2851    2.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.5289   -0.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -0.0460    0.4643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5551    0.5322   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713    0.0814    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   -0.0116    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    0.2843   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    0.6163    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467    0.9215   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6798    0.4334   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    0.2469    1.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -1.4544   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    0.8050   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    0.5217    1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    2.0142    2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115   -1.8915   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027    0.4817   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -2.2697    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    1.7088   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    2.2980    3.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -3.2692   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    1.1281   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -3.6474    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    2.3551   -2.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -4.1471   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    2.0646   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -1.1328    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126    0.2410   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    1.6251   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650    0.2422    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -1.1042    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    0.7508   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.7905   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    0.1654    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007    1.6874    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784    2.0140   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482    0.6872   -3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8472   -0.6277   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5678    0.9779   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    1.3176    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -0.2179    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -0.2117    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614    2.4345    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    2.5305    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -1.2468   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -0.2415    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -1.9556    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    1.9726   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058    1.9370    3.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    3.3744    3.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    1.8072    4.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -3.6589   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686    0.9026   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -4.3320    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741    3.0830   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -5.2198   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    2.5676   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
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  5 13  1  0  0  0  0
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  6 30  1  0  0  0  0
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  7 32  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
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 26 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01491

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3

> <INCHI_KEY>
SVDHSZFEQYXRDC-UHFFFAOYSA-N

> <FORMULA>
C24H31NO

> <MOLECULAR_WEIGHT>
349.509

> <EXACT_MASS>
349.240564619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9949757961498032

> <JCHEM_AVERAGE_POLARIZABILITY>
41.54400087887586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-diphenyl-6-(piperidin-1-yl)heptan-3-one

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.857537767

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.78452850628121

> <JCHEM_PKA_STRONGEST_BASIC>
9.29674526420466

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
109.41090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$