16117309
  -OEChem-10051722433D

 64 65  0     0  0  0  0  0  0999 V2000
    0.9911    0.7557    1.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.6830    2.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704   -3.1692   -0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101   -0.8100   -1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -2.2777    0.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    0.4363   -2.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -0.9443   -1.5833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -2.8691    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -2.5411    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -1.8992   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805   -1.3158   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   -2.5507   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -0.7300   -1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.5682    2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -2.5751    1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -2.2382   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -0.1832    2.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -1.8644    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    1.9209    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    2.2883    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137    1.2347   -3.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918    0.0295   -3.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113   -2.1932   -1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    3.5028    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    2.7393    2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    1.4771   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    4.3140    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474    3.9333    2.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    3.8702   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    1.8579   -1.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    3.0523   -1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -2.8448    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -3.8938    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -3.2843    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -1.5787    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -1.9175   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -0.8800    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995   -1.6045   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.5417    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258   -3.3418   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -2.9341    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434   -0.4330   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -1.5008   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -3.5447    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -1.5483   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -3.2446   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -2.3646   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.0120    3.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -0.0569    2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    2.1244   -3.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.6659   -4.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    1.5962   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204   -0.6288   -4.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946    0.9105   -3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -0.4785   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    2.4639    3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    0.5395   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    5.2519    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    4.5711    3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    4.7992   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    1.2210   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222    3.3478   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -0.1557   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436   -0.4627   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4 64  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 47  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 63  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
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 11 12  1  0  0  0  0
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 26 30  1  0  0  0  0
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 27 58  1  0  0  0  0
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 29 31  1  0  0  0  0
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 31 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12259

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCCNC(=O)C(\COC1=C2C=CC=CC2=CC=C1)=C\CCCCC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28)/b20-11+

> <INCHI_KEY>
AUGCSOFQTDKPSO-RGVLZGJSSA-N

> <FORMULA>
C24H33N3O4

> <MOLECULAR_WEIGHT>
427.545

> <EXACT_MASS>
427.247106555

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.93329753670381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-[(naphthalen-1-yloxy)methyl]oct-2-enediamide

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
1.7132484176147202

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.842279923515804

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.75922268923527

> <JCHEM_PKA_STRONGEST_BASIC>
9.44618801765214

> <JCHEM_POLAR_SURFACE_AREA>
90.9

> <JCHEM_REFRACTIVITY>
123.0664

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-[(naphthalen-1-yloxy)methyl]oct-2-enediamide

> <JCHEM_VEBER_RULE>
0

$$$$