4358
  -OEChem-10051720303D

 43 44  0     0  0  0  0  0  0999 V2000
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   -2.6062   -0.7460   -0.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -1.8267   -0.5626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -0.2715    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -0.1998   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    1.0821    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.9424   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    2.2221    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    2.2801   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -1.5053    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -2.6084   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -1.7463    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -0.7406   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112    0.0779   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    1.2834    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -0.3879   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    2.0408    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903    0.3694   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941    1.5837    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -1.0007    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1440   -1.1484   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8770   -0.0537    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392    1.3045    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    1.0423    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    1.0024   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    0.7377   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    2.0951   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    3.1749    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035    2.5600   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416    3.0622   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -0.4556   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -1.4928   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -3.3265    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -3.1744   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -2.4106    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -1.2036    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -0.0603   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -1.2745   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.6467    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -1.3333   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    2.9860    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980    0.0133   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4490    2.1733    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
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  7  9  1  0  0  0  0
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  9 30  1  0  0  0  0
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 19 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04213

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NCCCC1=CC=CC=C1)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O/c19-16(18-15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H2,17,18,19)

> <INCHI_KEY>
HBTZVNKXMFGOOJ-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O

> <MOLECULAR_WEIGHT>
260.3746

> <EXACT_MASS>
260.1888634

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0806607590721657e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
31.148144466482936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclohexyl-3-(3-phenylpropyl)urea

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.3404917886666663

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.471505529895893

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6164840117554327

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
77.9188

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$