Mrv0541 06191310202D          

 33 35  0  0  0  0            999 V2000
    9.2875   -2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0539   -5.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2289   -5.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3076   -6.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731   -7.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -7.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2875   -2.0666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5471   -6.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577   -3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -5.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -4.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -0.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2664   -5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2664   -4.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4240   -3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -7.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -7.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8385   -7.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  0  0  0  0
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 12  1  1  0  0  0  0
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  4  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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 31 28  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021961

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)CCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)[C@@H](C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N5O4/c1-15(2)22(24(32)33)29(21(31)13-8-16(3)30)14-17-9-11-18(12-10-17)19-6-4-5-7-20(19)23-25-27-28-26-23/h4-7,9-12,15-16,22,30H,8,13-14H2,1-3H3,(H,32,33)(H,25,26,27,28)/t16?,22-/m0/s1

> <INCHI_KEY>
ICSQZMPILLPFKC-XLDIYJRPSA-N

> <FORMULA>
C24H29N5O4

> <MOLECULAR_WEIGHT>
451.5182

> <EXACT_MASS>
451.221954441

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61181828570887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[4-hydroxy-N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
3.1285660476666672

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.54191790019117

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.939723357916198

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16919915510109174

> <JCHEM_POLAR_SURFACE_AREA>
132.3

> <JCHEM_REFRACTIVITY>
136.5198

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[4-hydroxy-N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroxyvalsartan

$$$$