42548
  -OEChem-10051720443D

 58 59  0     0  0  0  0  0  0999 V2000
    4.2103    3.3278   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3889    0.1385   -0.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -0.4723   -0.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -2.1525    0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -0.5835   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    0.2077   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    0.3050   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1824   -0.6818   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -0.5340   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    0.3469   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7027    0.5796    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5174   -0.6007   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    0.0387   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9199    1.4885    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8440   -1.8288   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -0.8207    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957   -0.2523    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    1.4254   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954   -1.1169    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585    1.1424    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    1.9782   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014   -2.4898    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -0.6145    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -2.9524    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    4.1215   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180   -1.2459    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -1.2290   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9434    0.8845   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    0.9811    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    0.9296   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -1.2661   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1542   -1.3974    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -1.1424    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2344   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    1.0350    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    0.9334   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8244   -0.2383    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8746    1.1857    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2666   -0.9159   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4037    0.0306   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -1.4809   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9923    1.9874    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8564    0.9407    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8497    2.2727    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0032   -2.5187    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2439   -1.5881    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6322   -2.3953   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    2.0552   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    1.6019    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276   -3.1890    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -0.0537   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3992    4.0068    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776    3.9284   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04909

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCCCCCNC1=CC(OC)=CC2=C(C)C=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3

> <INCHI_KEY>
RVAKDGYPIVSYEU-UHFFFAOYSA-N

> <FORMULA>
C21H33N3O

> <MOLECULAR_WEIGHT>
343.5062

> <EXACT_MASS>
343.262362693

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0053510686555711

> <JCHEM_AVERAGE_POLARIZABILITY>
42.87833815675399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[6-(diethylamino)hexyl]-6-methoxy-4-methylquinolin-8-amine

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.158148894

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.887676187918558

> <JCHEM_PKA_STRONGEST_BASIC>
10.326402155014273

> <JCHEM_POLAR_SURFACE_AREA>
37.39

> <JCHEM_REFRACTIVITY>
107.9058

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$