77A
  Mrv0541 02241213172D          

 27 28  0  0  0  0            999 V2000
   -3.4446    0.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880    2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -1.6701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -0.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    0.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -0.8451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    0.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.3924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2712    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  6  0  0  0
 21 22  1  0  0  0  0
 21 27  1  1  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07228

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CN(C)C)OC1=CN=CC(NC(=O)NC2=C(OC)C=CC(Cl)=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1

> <INCHI_KEY>
GIAYFZLMPSVQDV-NSHDSACASA-N

> <FORMULA>
C17H22ClN5O3

> <MOLECULAR_WEIGHT>
379.841

> <EXACT_MASS>
379.141117302

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.982417215627614

> <JCHEM_AVERAGE_POLARIZABILITY>
37.59704736251274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-chloro-2-methoxyphenyl)-1-(6-{[(2S)-1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.362961724208058

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.39379616034234

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.175788262082033

> <JCHEM_PKA_STRONGEST_BASIC>
8.765016103406985

> <JCHEM_POLAR_SURFACE_AREA>
88.61

> <JCHEM_REFRACTIVITY>
102.53509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07228

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA

$$$$