3652
  -OEChem-10051719383D

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   -0.2693   -2.9958    0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -1.2358   -0.1070 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.0406    2.4644   -0.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -0.0466    2.2104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087    1.6277    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.8671   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.8618   -0.0060 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3526   -0.3158   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -1.7055   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    3.8197   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -2.3716   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    1.6265    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -2.5775    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -1.9109    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    0.7631   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    1.6215    1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -0.0583    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    0.7252   -1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    0.7826    2.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -0.8967    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -0.1228   -1.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -0.9346   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    0.9667    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    1.9580    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    0.5854   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    1.5278   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    3.4070    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161   -0.8147   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    0.1012   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    2.6479   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   -2.2532   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -0.8924   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    3.4293   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    4.7594   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    4.0620   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496   -2.9720   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -3.0340    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -3.4961    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -2.0254    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7493   -1.4534   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2485   -1.2047    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498   -2.7735    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615    2.2609    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    1.3321   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    0.7528    3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -1.5378    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -0.1410   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -3.5036   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 49  1  0  0  0  0
  3  9  1  0  0  0  0
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  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
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 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01611

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)

> <INCHI_KEY>
XXSMGPRMXLTPCZ-UHFFFAOYSA-N

> <FORMULA>
C18H26ClN3O

> <MOLECULAR_WEIGHT>
335.872

> <EXACT_MASS>
335.176440176

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.656248273023739

> <JCHEM_AVERAGE_POLARIZABILITY>
38.301869213433505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
2.8869711746666673

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593290562313843

> <JCHEM_PKA_STRONGEST_BASIC>
9.757020259065293

> <JCHEM_POLAR_SURFACE_AREA>
48.39

> <JCHEM_REFRACTIVITY>
97.96670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$