Mrv1909 04122223322D          

 30 32  0  0  0  0            999 V2000
   -0.0417   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   -1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.6528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6692   -0.2346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6692    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -1.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -1.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.9708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814   -2.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 11 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  3  1  0  0  0  0
 21 22  1  6  0  0  0
 20 23  1  1  0  0  0
  1 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 22 25  1  0  0  0  0
  7 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03453

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)CCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)C1=CC=C2OCCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34N2O5/c1-2-18(26)7-3-4-8-22(27)24-19(16-25-11-5-6-12-25)23(28)17-9-10-20-21(15-17)30-14-13-29-20/h9-10,15,19,23,28H,2-8,11-14,16H2,1H3,(H,24,27)/t19-,23-/m1/s1

> <INCHI_KEY>
IVPZRMDNWWMCEW-AUSIDOKSSA-N

> <FORMULA>
C23H34N2O5

> <MOLECULAR_WEIGHT>
418.534

> <EXACT_MASS>
418.246772203

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9247652869408454

> <JCHEM_AVERAGE_POLARIZABILITY>
46.6582942587369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]-6-oxooctanamide

> <JCHEM_LOGP>
2.029028944000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.031988398546508

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.43872254997576

> <JCHEM_PKA_STRONGEST_BASIC>
8.089616073555726

> <JCHEM_POLAR_SURFACE_AREA>
88.1

> <JCHEM_REFRACTIVITY>
114.39869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]carbamoyl}hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03453

> <NAME>
Genz-527862

$$$$