71826
  -OEChem-08161915153D

 43 44  0     1  0  0  0  0  0999 V2000
   -4.8338    3.7906    0.4987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8158    2.2321   -0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -1.2106    0.5791 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    0.4692   -0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666   -0.8560   -1.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -2.3916    0.4547 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0266   -2.0638    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -0.9343   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -0.5917    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -3.4801    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -1.0676   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    0.0963    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449    0.7980   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -2.1119   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196    0.1590   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    1.1747    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.9339   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -1.9587   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.3123   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307    2.3159    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    2.3845    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -2.7480   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -1.7707    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -2.9637    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -1.2401   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.0342    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   -0.2782    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -1.4894    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -0.5386    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -3.1541    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -3.7657    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -4.3847    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957    1.2982   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    1.0921    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6014   -0.0751   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -3.0384   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    1.1733    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399    1.6531   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.8374   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006   -2.7430   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    1.3764   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    3.1410    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447    2.9588   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 43  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02740

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H22ClN3O/c1-12(3-2-7-18-9-10-21)20-15-6-8-19-16-11-13(17)4-5-14(15)16/h4-6,8,11-12,18,21H,2-3,7,9-10H2,1H3,(H,19,20)

> <INCHI_KEY>
XFICNUNWUREFDP-UHFFFAOYSA-N

> <FORMULA>
C16H22ClN3O

> <MOLECULAR_WEIGHT>
307.82

> <EXACT_MASS>
307.14514

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.524187035214716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}amino)ethan-1-ol

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.1471152826666655

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.602245415945028

> <JCHEM_PKA_STRONGEST_BASIC>
10.001550905933172

> <JCHEM_POLAR_SURFACE_AREA>
57.18

> <JCHEM_REFRACTIVITY>
87.92340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$