Mrv1909 05302219452D          

 42 45  0  0  0  0            999 V2000
    2.9836   -1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123   -1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -1.0121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5549   -1.8369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2782   -2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -2.1085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7473   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -1.4516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6538    0.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -2.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -2.9639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3405   -3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -3.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977   -3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001   -0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -1.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -2.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726   -2.6617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -0.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023   -0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168   -0.9206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5023    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312    0.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2168    0.7293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9313   -0.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7878    0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168    1.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457   -0.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312   -2.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168   -1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023   -2.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  2  0  0  0  0
 13 26  1  6  0  0  0
 19 27  1  6  0  0  0
  9 28  1  1  0  0  0
  8 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 41  1  1  0  0  0
 30 32  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 38  1  6  0  0  0
 35 33  1  0  0  0  0
 31 35  1  0  0  0  0
 35 39  1  6  0  0  0
 41 40  1  0  0  0  0
 41 42  2  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03509

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O11/c1-2-3-4-7-17(30)9-10-18-19-11-15-6-5-8-22(20(15)12-16(19)13-21(18)31)38-14-23(32)39-29-26(35)24(33)25(34)27(40-29)28(36)37/h5-6,8,16-19,21,24-27,29-31,33-35H,2-4,7,9-14H2,1H3,(H,36,37)/t16-,17-,18+,19-,21+,24-,25-,26+,27-,29?/m0/s1

> <INCHI_KEY>
WGYOJYLHBMLVFP-ODFXKWLNSA-N

> <FORMULA>
C29H42O11

> <MOLECULAR_WEIGHT>
566.644

> <EXACT_MASS>
566.272712172

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999047569205397

> <JCHEM_AVERAGE_POLARIZABILITY>
61.4481382009303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[(2-{[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-5-yl]oxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
2.0564158916666657

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.211778197502563

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0092696742380154

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2795774328447425

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
140.30020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,3aS,9aS)-5-(carboxymethoxy)-2-hydroxy-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03509

> <NAME>
Treprostinil metabolite HU5

> <UNII>
XWX4Q87RLB

$$$$