95478
  -OEChem-08161915123D

 42 43  0     1  0  0  0  0  0999 V2000
   -4.8249    3.4256    0.4615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -1.0628    0.5816 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    1.0918   -0.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -1.1476   -1.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -2.1527    0.4707 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6188   -1.6651    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -0.5013   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -0.0003    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -3.2721    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -1.0648   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    0.0115    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2013    1.5717   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -2.1736   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.0729   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    1.1486    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -2.1652   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    0.9966   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    2.7017   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    2.2036    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    2.1273    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -2.5293   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -2.4974    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -1.3426    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -0.8309   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    0.3300   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248    0.3359    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709   -0.8292    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -0.3489    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -4.1082    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -3.6699    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -2.9234    2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    1.8561   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    1.9270    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    0.7563   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -3.0430   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    1.2598    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -3.0032   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994    0.9469   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065    2.3805   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786    3.5585   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6562    3.0414   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    3.0759    1.5535 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 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  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>
DBMET02739

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNCCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1

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

> <INCHI_KEY>
MCYUUUTUAAGOOT-UHFFFAOYSA-N

> <FORMULA>
C16H22ClN3

> <MOLECULAR_WEIGHT>
291.819

> <EXACT_MASS>
291.150225426

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.49495674972141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-N-[5-(ethylamino)pentan-2-yl]quinolin-4-amine

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.1940252493333325

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.620879562512721

> <JCHEM_POLAR_SURFACE_AREA>
36.95

> <JCHEM_REFRACTIVITY>
86.37970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-N-[5-(ethylamino)pentan-2-yl]quinolin-4-amine

> <JCHEM_VEBER_RULE>
1

$$$$