4908
  -OEChem-10051719293D

 40 41  0     1  0  0  0  0  0999 V2000
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    5.4330    1.4442   -1.7003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    2.1552    0.5203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -1.1688    0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3965   -0.6686    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.1505   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -1.9312    2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -0.1773    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    0.6856   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.9423    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   -1.4537   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    0.7633   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -1.6228   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -0.5173   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113    1.8931   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    3.1442    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    3.2201    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646   -3.9466   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -1.8381   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.5244    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -0.0468    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.4805   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    0.9956   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    0.8551    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -2.7785    2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -2.3290    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.2859    2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    1.3339    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579   -0.1403   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -2.3059   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -0.6545   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2073   -4.8539   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01087

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3

> <INCHI_KEY>
INDBQLZJXZLFIT-UHFFFAOYSA-N

> <FORMULA>
C15H21N3O

> <MOLECULAR_WEIGHT>
259.3467

> <EXACT_MASS>
259.168462309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0005121134179393

> <JCHEM_AVERAGE_POLARIZABILITY>
29.92487918270377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
1.6429209590000005

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109150282593124

> <JCHEM_PKA_STRONGEST_BASIC>
10.203764938153093

> <JCHEM_POLAR_SURFACE_AREA>
60.17

> <JCHEM_REFRACTIVITY>
78.51490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$