3805581
  -OEChem-05102313483D

 42 43  0     0  0  0  0  0  0999 V2000
   -5.5130    2.2333   -0.2760 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    0.5426   -0.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -0.5105    1.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -2.0341   -0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.8121    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -0.4721    1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -1.2919    1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283   -0.3331   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    1.7921   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -0.9988    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576   -0.6759   -1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494    2.7172   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -0.2141    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -0.7792   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -2.2922   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    1.0991    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -2.7582   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    0.0008   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    1.8566    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.3064   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    1.3300    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    1.4610    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -1.1056    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -0.1738    2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -2.1645    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -1.6571    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    0.1104    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   -1.2950    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142    2.3137   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870    1.5961   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    0.3519    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103   -1.0010   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    0.1581   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -1.5021   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    2.1900   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    3.2155    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    3.5131   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -2.9550   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    1.5773    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -3.7621   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792   -0.4210   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    2.8710    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17778

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCCNC1=CC=NC2=CC(Cl)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H22ClN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19)

> <INCHI_KEY>
NCPLTAGJJVCHOW-UHFFFAOYSA-N

> <FORMULA>
C16H22ClN3

> <MOLECULAR_WEIGHT>
291.82

> <EXACT_MASS>
291.1502254

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.001051013271761

> <JCHEM_AVERAGE_POLARIZABILITY>
33.56069172659457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-N-[3-(diethylamino)propyl]quinolin-4-amine

> <JCHEM_LOGP>
2.9999434456666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
28.16

> <JCHEM_REFRACTIVITY>
87.35959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
aq-13 free base

> <JCHEM_VEBER_RULE>
1

$$$$