613
  Mrv0541 02231214482D          

 25 27  0  0  0  0            999 V2000
    9.5637    2.3239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -0.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    2.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 19  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00613

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

> <INCHI_KEY>
OVCDSSHSILBFBN-UHFFFAOYSA-N

> <FORMULA>
C20H22ClN3O

> <MOLECULAR_WEIGHT>
355.861

> <EXACT_MASS>
355.145140048

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2220709859819037

> <JCHEM_AVERAGE_POLARIZABILITY>
38.89406712728451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.7970256190585263

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.099995952725283

> <JCHEM_PKA_STRONGEST_BASIC>
10.167170555376053

> <JCHEM_POLAR_SURFACE_AREA>
48.39

> <JCHEM_REFRACTIVITY>
103.29110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00613

> <SECONDARY_ACCESSION_NUMBERS>
APRD00796

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Amodiaquine

> <SYNONYMS>
Amodiaquina; Amodiaquine; Amodiaquinum

> <INTERNATIONAL_BRANDS>
Basoquin; Camoquin; Flavoquine

> <SALTS>
Amodiaquine dihydrochloride dihydrate; Amodiaquine hydrochloride

$$$$