1611
  Mrv0541 02231215352D          

 23 24  0  0  1  0            999 V2000
    8.1347    3.8460    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    3.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 18  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3512

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)

> <INCHI_KEY>
XXSMGPRMXLTPCZ-UHFFFAOYSA-N

> <FORMULA>
C18H26ClN3O

> <MOLECULAR_WEIGHT>
335.872

> <EXACT_MASS>
335.176440176

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.30186921343052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
2.8869711746666673

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.59329056231384

> <JCHEM_PKA_STRONGEST_BASIC>
9.757020259065293

> <JCHEM_POLAR_SURFACE_AREA>
48.39

> <JCHEM_REFRACTIVITY>
97.96670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxychloroquine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3512

> <NAME>
Hydroxychloroquine

> <CAS>
118-42-3

> <SYNONYMS>
(+-)-Hydroxychloroquine; (±)-hydroxychloroquine; 2-((4-((7-chloro-4-Quinolyl)amino)pentyl)ethylamino)ethanol; 2-(N-(4-(7-Chlor-4-chinolylamino)-4-methylbutyl)ethylamino)ethanol; 7-chloro-4-(4-(Ethyl(2-hydroxyethyl)amino)-1-methylbutylamino)quinoline; 7-chloro-4-(4-(N-Ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino)quinoline; 7-chloro-4-[4-(N-Ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino]quinoline; 7-chloro-4-[5-(N-Ethyl-N-2-hydroxyethylamino)-2-pentyl]aminoquinoline; Axokine; Dolquine; HCQ; HCQS; Hidroxicloroquina; Hydroxychloroquinum; NSC4375; Oxichlorochine; Oxichloroquine; Plaquenil; Polirreumin; Quensyl

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Antimalarial; Antirheumatic Agent; Dermatologic Agent; Enzyme Inhibitor; Metabolite; Synthetic Compound

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