Mrv1909 12231921142D          

 27 30  0  0  0  0            999 V2000
    2.1987    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.1822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    0.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    1.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.1822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    1.2928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0881    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    2.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 11 12  2  0  0  0  0
 12 19  1  0  0  0  0
 18 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07938

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07938

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-iclaprim

$$$$