40579070
  -OEChem-03062011563D

 36 37  0     1  0  0  0  0  0999 V2000
   -4.9404    2.4267    0.2700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -0.4462    0.5257 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    2.6857   -1.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   -1.8253   -0.9662 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831   -1.2411    0.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6170   -0.3405    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    0.7514   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -2.2780    1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -0.8794    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    1.6671   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -0.0780    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -0.5977   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -2.1451   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    1.2079    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -2.5669   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    0.1989   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    1.9830    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060    1.4775    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -1.7409   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -0.9533    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.1364    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    0.2820   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    1.3573   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    0.3894    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.7941    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387   -2.8880    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -2.9616    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.1532    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    1.0828   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -2.8261   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    1.6518    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    3.3180   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    3.2548   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -3.5457   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -0.1880   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    2.9761    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03063

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](CCCN)NC1=C2C=CC(Cl)=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)/t10-/m1/s1

> <INCHI_KEY>
GYEDIFVVTRKXHP-SNVBAGLBSA-N

> <FORMULA>
C14H18ClN3

> <MOLECULAR_WEIGHT>
263.77

> <EXACT_MASS>
263.1189253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0007361946757047

> <JCHEM_AVERAGE_POLARIZABILITY>
28.428662997868372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-N4-(7-chloroquinolin-4-yl)pentane-1,4-diamine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.4046369010000004

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.204288724755303

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
76.8565

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-N4-(7-chloroquinolin-4-yl)pentane-1,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$