24853505
  -OEChem-09152310433D

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    2.7004    0.9006   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7805   -0.6494   -0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5456    2.1041   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    0.8428    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    3.2600   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    1.9577    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689    3.2465    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    2.0410    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    0.2107    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521    2.0819   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -1.1377   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    0.7515    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    2.6229   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -2.5577   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129   -2.0433   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631   -3.4282    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -3.0662   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -4.8069    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   -4.4450   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -5.3153   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18250

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CC(Cl)=C(OCC2=C3OC(=NC3=CC(N)=C2)C2=CC=CC=C2)C(Cl)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H19Cl2N3O4/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13/h1-7,9-10,18H,8,11,26-27H2,(H,29,30)/t18-/m0/s1

> <INCHI_KEY>
XNRZJPQTMQZBCE-SFHVURJKSA-N

> <FORMULA>
C23H19Cl2N3O4

> <MOLECULAR_WEIGHT>
472.32

> <EXACT_MASS>
471.0752615

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.8167880613028182

> <JCHEM_AVERAGE_POLARIZABILITY>
48.0397705450371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl}propanoic acid

> <JCHEM_LOGP>
2.1321628635780856

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3523751377563868

> <JCHEM_PKA_STRONGEST_BASIC>
9.431245391020608

> <JCHEM_POLAR_SURFACE_AREA>
124.6

> <JCHEM_REFRACTIVITY>
132.26880000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$