Mrv2304 09152314432D          

 32 35  0  0  1  0            999 V2000
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    3.2789    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB18250

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB18250

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nanvuranlat

> <SYNONYMS>
(2s)-2-amino-3-(4-((5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy)-3,5-dichloro-phenyl)propanoic acid; L-tyrosine, o-((5-amino-2-phenyl-7-benzoxazolyl)methyl)-3,5-dichloro-; O-((5-amino-2-phenyl-1,3-benzoxazol-7-yl)methyl)-3,5- dichloro-l-tyrosine

$$$$