44141864
  -OEChem-12231916143D

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    4.4414   -0.3194    2.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425   -1.5811   -2.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7504   -3.9700   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9111    0.3681    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -1.3753    1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -0.0293    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.8818    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7367    0.5204    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    2.1772    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    2.5700    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742   -0.0507    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   -0.4501    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    1.8630   -1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -0.2013   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    4.6975   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -1.0552   -1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6651   -0.1490    2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07938

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(OC2=C(C=C1)C(CC1=CN=C(N)N=C1N)=CC(OC)=C2OC)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1

> <INCHI_KEY>
HWJPWWYTGBZDEG-CQSZACIVSA-N

> <FORMULA>
C19H22N4O3

> <MOLECULAR_WEIGHT>
354.403

> <EXACT_MASS>
354.16919059

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9341218081337462

> <JCHEM_AVERAGE_POLARIZABILITY>
37.730009577591204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.4853946479999998

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.32292783046178

> <JCHEM_PKA_STRONGEST_BASIC>
7.153362557172137

> <JCHEM_POLAR_SURFACE_AREA>
105.51

> <JCHEM_REFRACTIVITY>
101.9948

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darolutamide

> <JCHEM_VEBER_RULE>
0

$$$$