Mrv0541 02231218002D          

 25 28  0  0  0  0            999 V2000
    1.6500   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5 21  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04879

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(NC2=NN=C(CC3=CC=NC=C3)C3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)

> <INCHI_KEY>
YCOYDOIWSSHVCK-UHFFFAOYSA-N

> <FORMULA>
C20H15ClN4

> <MOLECULAR_WEIGHT>
346.813

> <EXACT_MASS>
346.098524207

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.011125535941211153

> <JCHEM_AVERAGE_POLARIZABILITY>
36.51945327333065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-4-[(pyridin-4-yl)methyl]phthalazin-1-amine

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.151745737333333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.168062932999383

> <JCHEM_PKA_STRONGEST_BASIC>
4.946403560616263

> <JCHEM_POLAR_SURFACE_AREA>
50.7

> <JCHEM_REFRACTIVITY>
100.97560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04879

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vatalanib

> <SYNONYMS>
Vatalanib; Vatalinib

$$$$