Mrv0541 02241218142D          

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    0.8250    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0625    2.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4750    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2375    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5225    1.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7126    2.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027795

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(O)C(=O)NC1C(OC2=CC=C(CC(NC(=O)C(CC(C)C)NC1=O)C(O)=O)C=C2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H41N3O7/c1-14(2)11-19-24(32)29-20(27(35)36)13-17-7-9-18(10-8-17)37-23(16(5)6)22(26(34)28-19)30-25(33)21(31)12-15(3)4/h7-10,14-16,19-23,31H,11-13H2,1-6H3,(H,28,34)(H,29,32)(H,30,33)(H,35,36)

> <INCHI_KEY>
OPWAZQSWJQLOAK-UHFFFAOYSA-N

> <FORMULA>
C27H41N3O7

> <MOLECULAR_WEIGHT>
519.6303

> <EXACT_MASS>
519.294450681

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.3553678429905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-hydroxy-4-methylpentanamido)-7-(2-methylpropyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.7012262526666664

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.150216882953085

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.706943351392944

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5994886133925306

> <JCHEM_POLAR_SURFACE_AREA>
154.06

> <JCHEM_REFRACTIVITY>
135.85819999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-hydroxy-4-methylpentanamido)-3-isopropyl-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Vignatic acid B

> <CAS>
181485-20-1

$$$$