22692237
  -OEChem-10051720563D

 41 42  0     0  0  0  0  0  0999 V2000
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    3.7285    1.3090   -0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708   -0.9452    0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8423    1.2225    0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481    0.7016   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -0.4175    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8667    0.1390    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    0.1089   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578   -0.8663    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075   -0.7102   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436    0.6702   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    0.3775   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -2.0337    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    0.5451   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    0.4561   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -1.9552    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    0.4460   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031    0.5297    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357    0.3297   -1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929    0.4135    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3092    0.3134    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    1.3020   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    1.3764    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442   -1.0720   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -1.0250    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469   -0.5176   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019   -0.4557    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -1.8894    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    1.2610    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    1.1994   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    1.3229   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -3.0084    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628    1.4558   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -2.8671    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021    1.8237    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7801    0.8341    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    0.4551   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1934    0.2512   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1173    0.4002    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3912    0.2226    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
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  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
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 17 37  1  0  0  0  0
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 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07104

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)

> <INCHI_KEY>
QTWBKNVNGVYTNZ-UHFFFAOYSA-N

> <FORMULA>
C17H20N2O2

> <MOLECULAR_WEIGHT>
284.3529

> <EXACT_MASS>
284.152477894

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9989800259449232

> <JCHEM_AVERAGE_POLARIZABILITY>
32.47506431067797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-[4-(benzyloxy)phenyl]butanamide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.3793021336666667

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.763968111997853

> <JCHEM_PKA_STRONGEST_BASIC>
9.990975013047644

> <JCHEM_POLAR_SURFACE_AREA>
64.35000000000001

> <JCHEM_REFRACTIVITY>
84.81090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$