122520266
  -OEChem-11152219423D

 48 49  0     0  0  0  0  0  0999 V2000
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    7.5390    2.6782    0.2852 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4562    0.1440    0.7809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -0.7910    0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -3.1102   -0.3315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -1.7746   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.9482   -0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285    1.4388    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764    2.6192    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    0.0985    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2766    2.6609   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646    3.3403   -1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -0.9449    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -2.1335    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -3.1930   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -1.8978   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555   -4.5193   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.6327    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -0.0958   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -0.5872   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211    1.2371    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    0.2540   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    2.0782    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064    1.5868    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482    1.6714    2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5026    3.5496    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -0.1580   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1732   -0.6622    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7475    1.9232   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832    4.3938   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407    3.1842   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    3.1367   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -2.2735    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6817   -4.8950    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 26  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB17114

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCCNC1=NC(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)=NC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22Cl2N6O/c1-11-9-15(20-7-4-8-25(2)3)23-16(21-11)24-17(26)22-12-5-6-13(18)14(19)10-12/h5-6,9-10H,4,7-8H2,1-3H3,(H3,20,21,22,23,24,26)

> <INCHI_KEY>
MWEZWAONAIZIAQ-UHFFFAOYSA-N

> <FORMULA>
C17H22Cl2N6O

> <MOLECULAR_WEIGHT>
397.3

> <EXACT_MASS>
396.1232148

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.031547521460143

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89514460390792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dichlorophenyl)-3-(4-{[3-(dimethylamino)propyl]amino}-6-methylpyrimidin-2-yl)urea

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.124789626367519

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.557836850414926

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.436511321754384

> <JCHEM_PKA_STRONGEST_BASIC>
9.356264503054412

> <JCHEM_POLAR_SURFACE_AREA>
82.17999999999999

> <JCHEM_REFRACTIVITY>
110.25599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dichlorophenyl)-3-(4-{[3-(dimethylamino)propyl]amino}-6-methylpyrimidin-2-yl)urea

> <JCHEM_VEBER_RULE>
0

$$$$