5328733
  -OEChem-10112213433D

 54 58  0     0  0  0  0  0  0999 V2000
    5.3619    0.3210   -2.7470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    0.5433    2.7272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.7566    2.2051    0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    2.4001   -0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4470    0.6175   -0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    0.8376   -0.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -2.4922    0.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.8458    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -3.1827    0.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6516    0.0927    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3469    2.0803   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8874    0.7881    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6530    2.6706   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852   -0.1606   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2848   -1.4364   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257    0.3409    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -1.7111    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252   -2.2109   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -0.4335    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.5305   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -1.5067    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    0.1321   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876   -1.1522    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425    1.2272   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -2.1584    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    0.4532   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -2.8221    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    1.8432   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1210    0.5569   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    0.6555    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4827    0.8596   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    0.9580    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417    1.0602    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7629   -0.9881    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720    0.2866    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1571    2.4597    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302    2.4042   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0563    0.5196   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7741    0.4864    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253    3.7624   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8149    2.4144   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740   -1.8391   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    1.3207    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -3.2021   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -0.0226    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -1.9606    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -3.4899   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -3.6519    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    2.8543   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    1.6842   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    1.7594    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0457    0.9433   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688    1.1174    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019    1.2959    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
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  5 14  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB17041

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XZEJMVDCQZRHLN-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$