25011731
  -OEChem-10051720593D

 50 54  0     0  0  0  0  0  0999 V2000
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   -4.0142   -2.6017    1.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -0.2364   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -1.9344   -3.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -0.0691    0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    3.3566    0.1758 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -0.6104    0.9541 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    1.3765    0.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    3.5286    0.8364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -0.2969    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -1.2744    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177   -1.4326    1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -2.3574    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200    1.1512   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    1.6425    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    1.8768   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182    2.8594   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773    3.0938   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    3.5851   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194   -1.3935   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -1.6206    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -2.3631   -1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    2.7231    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -2.8786    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    0.8030    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -3.6134   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -0.5866   -3.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -3.8692    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    1.5154    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    2.8889    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606   -0.5690   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036    0.6018    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -1.0770    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -1.6263   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816   -1.6830    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865   -1.1488    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -2.0794    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102   -3.2929    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    1.0880    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    1.5179   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028    3.6574   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854    4.5339   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    4.3588    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -0.9536    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.3739   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    0.1073   -3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -0.4759   -3.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -4.8479    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    1.0419    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679    3.5327    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07255

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(NC2=NC(NC3=CC(=CC=C3)N3CCOCC3)=NC=C2)C2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)

> <INCHI_KEY>
PNEWIQAEGKQNCE-UHFFFAOYSA-N

> <FORMULA>
C21H20ClN5O3

> <MOLECULAR_WEIGHT>
425.868

> <EXACT_MASS>
425.125467238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.029400066970432587

> <JCHEM_AVERAGE_POLARIZABILITY>
42.0426575635059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-(5-chloro-2H-1,3-benzodioxol-4-yl)-N2-[3-(morpholin-4-yl)phenyl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.3196521096666665

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.447849851523461

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28113937058882

> <JCHEM_PKA_STRONGEST_BASIC>
4.481703311376657

> <JCHEM_POLAR_SURFACE_AREA>
80.77000000000001

> <JCHEM_REFRACTIVITY>
114.029

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$