613
  Mrv0541 02271201072D          

 23 25  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
    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
    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 23  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00290

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNCC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)

> <INCHI_KEY>
VRXFDHAGFYWGHT-UHFFFAOYSA-N

> <FORMULA>
C18H18ClN3O

> <MOLECULAR_WEIGHT>
327.808

> <EXACT_MASS>
327.11383992

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2136357266593638

> <JCHEM_AVERAGE_POLARIZABILITY>
35.220886170601304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
2.990134365253035

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.162416716503413

> <JCHEM_PKA_STRONGEST_BASIC>
10.351052949561478

> <JCHEM_POLAR_SURFACE_AREA>
57.18

> <JCHEM_REFRACTIVITY>
93.2478

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00290

> <NAME>
desethylamodiaquine

> <UNII>
BY36SG7NP9

$$$$