Mrv0541 02231217302D          

 47 52  0  0  1  0            999 V2000
    7.0447    2.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047    1.8367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5111    2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1347    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4511    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1302    0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8138    0.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918    1.0332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4517    0.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6416    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715    1.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -0.0581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2914    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513   -0.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0213   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -0.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6711    0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    1.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -1.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -0.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -1.4613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2379   -2.2648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9979   -2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715   -0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4517   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2618   -1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5319   -2.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918   -3.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817   -3.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116   -2.3968    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  1  0  0  0
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 30 39  1  0  0  0  0
 34 39  1  0  0  0  0
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 42 43  2  0  0  0  0
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 44 45  2  0  0  0  0
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 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04190

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H](C[C@H](OCC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)[C@@H](OCC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32+,33+,34-,35-,36-/m1/s1

> <INCHI_KEY>
InChIKey=AHAVBKNGKPWROK-APXJNFJLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.58374202120984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
636.283551644

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H40N2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,5S)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.5570785576666664

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
636.7334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.653721127590586

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.110817104349936

> <JCHEM_PKA_STRONGEST_BASIC>
-3.074526046349666

> <JCHEM_POLAR_SURFACE_AREA>
137.35

> <JCHEM_REFRACTIVITY>
176.31649999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor bea425

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04190

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Bea425

$$$$