Mrv0541 08291313482D          

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   10.6715   -2.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0217   -8.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2272   -1.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9814   -1.6453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1395   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6480   -2.1314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5603   -2.9517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2270   -3.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2124   -3.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7633   -4.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -5.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5706   -4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6997   -5.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780   -6.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0580   -5.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4435   -6.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM021957

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24+,25-,27?/m0/s1

> <INCHI_KEY>
RGWIRVSYWBHDIC-XOEMIVIESA-N

> <FORMULA>
C30H28N6O9

> <MOLECULAR_WEIGHT>
616.5781

> <EXACT_MASS>
616.191776524

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
60.22542111397107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[4-(2-{1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1H-1,2,3,4-tetrazol-5-yl}phenyl)phenyl]methyl}-2-ethoxy-1H-1,3-benzodiazole-7-carboxylic acid

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.4285460114301283

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5937361983221403

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8611953668991545

> <JCHEM_PKA_STRONGEST_BASIC>
1.69821660912737

> <JCHEM_POLAR_SURFACE_AREA>
215.16999999999996

> <JCHEM_REFRACTIVITY>
177.66299999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4-(2-{1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1,2,3,4-tetrazol-5-yl}phenyl)phenyl]methyl}-2-ethoxy-1,3-benzodiazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Candesartan N2-glucuronide

$$$$