Mrv1572004221606352D          

 27 28  0  0  0  0            999 V2000
   -1.9719    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    3.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575    3.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -3.1680    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    3.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -1.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -0.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  3  2  0  0  0  0
 18  4  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020282

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H15ClN4.2ClH/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);2*1H

> <INCHI_KEY>
AZUQEHCMDUSRLH-UHFFFAOYSA-N

> <FORMULA>
C20H17Cl3N4

> <MOLECULAR_WEIGHT>
419.73

> <EXACT_MASS>
418.0518797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.541068985426215

> <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 dihydrochloride

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.151745737333333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
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>
100.9756

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vatalanib dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Vatalanib dihydrochloride

> <CAS>
212141-51-0

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

$$$$