38989112
  -OEChem-10261720003D

 42 43  0     1  0  0  0  0  0999 V2000
    4.8090    3.4288   -0.4565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -1.0628   -0.5769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661    1.0879    0.5298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.1457    1.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -2.1535   -0.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6019   -1.6665   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -0.5036    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -0.0032   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -3.2721   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -1.0644    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    0.0125   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879    1.5677    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -2.1731    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336   -0.0713    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    1.1496   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -2.1637    1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.9989    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6412    2.6995    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    2.2054   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    2.1295   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -2.5303    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098   -2.4993   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -1.3433   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.8340    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    0.3281    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082    0.3338   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557   -0.8325   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -0.3544   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -2.9227   -2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -4.1087   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -3.6703   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    1.8525    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829    1.9264   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190    0.7536    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -3.0422    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    1.2616   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -3.0014    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    0.9497    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6886    2.3743    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592    3.5542    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6389    3.0422    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    3.0778   -1.5548 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>
DBMET01559

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C1=C2C([H])=C([H])C(Cl)=C([H])C2=NC([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])NC([H])([H])C([H])([H])[H]

> <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)/t12-/m1/s1

> <INCHI_KEY>
MCYUUUTUAAGOOT-GFCCVEGCSA-N

> <FORMULA>
C16H22ClN3

> <MOLECULAR_WEIGHT>
291.82

> <EXACT_MASS>
291.1502254

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.278956538963435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-N-[(2R)-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>
86.37969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$