Mrv1909 10112217432D          

 33 37  0  0  0  0            999 V2000
   -2.1434   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.6187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.8562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  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  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 13  2  0  0  0  0
 19  3  1  0  0  0  0
 20  4  2  0  0  0  0
 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 27 24  1  0  0  0  0
 28 16  1  4  0  0  0
 28 24  2  0  0  0  0
 29 22  2  0  0  0  0
 29 24  1  0  0  0  0
 30  1  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31  9  1  0  0  0  0
 31 10  1  0  0  0  0
 31 17  1  0  0  0  0
 32 23  2  0  0  0  0
 33 11  1  0  0  0  0
 33 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17041

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)C(=CC2=CNC(=NC3=CC=C(C=C3)N3CCOCC3)N=C12)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C24H21Cl2N5O2/c1-30-22-15(13-18(23(30)32)21-19(25)3-2-4-20(21)26)14-27-24(29-22)28-16-5-7-17(8-6-16)31-9-11-33-12-10-31/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)

> <INCHI_KEY>
XZEJMVDCQZRHLN-UHFFFAOYSA-N

> <FORMULA>
C24H21Cl2N5O2

> <MOLECULAR_WEIGHT>
482.37

> <EXACT_MASS>
481.1072303

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0452603656728183

> <JCHEM_AVERAGE_POLARIZABILITY>
50.03005266239684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2,6-dichlorophenyl)-8-methyl-2-{[4-(morpholin-4-yl)phenyl]imino}-2H,3H,7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.108045943333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.125678501875585

> <JCHEM_PKA_STRONGEST_BASIC>
5.745354037798145

> <JCHEM_POLAR_SURFACE_AREA>
69.53

> <JCHEM_REFRACTIVITY>
132.4735

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17041

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PD-173952

$$$$