Mrv1909 05302219332D          

 27 29  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  0  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
    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  5  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
   -1.3493   -3.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -3.3795    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
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 13 22  1  6  0  0  0
 19 23  1  6  0  0  0
  9 24  1  1  0  0  0
  8 25  1  1  0  0  0
 19 26  2  0  0  0  0
 17 27  2  0  0  0  0
M  CHG  1  23  -1
M  END
> <DATABASE_ID>
DBMET03507

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O7/c19-13-6-10-5-11-9(2-1-3-15(11)25-8-17(23)24)4-12(10)18(13)14(20)7-16(21)22/h1-3,10,12-13,18-19H,4-8H2,(H,21,22)(H,23,24)/p-1/t10-,12-,13+,18+/m0/s1

> <INCHI_KEY>
DOJGHLHOKCCXNV-ZMYIOMMISA-M

> <FORMULA>
C18H19O7

> <MOLECULAR_WEIGHT>
347.344

> <EXACT_MASS>
347.113626532

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9987659066386931

> <JCHEM_AVERAGE_POLARIZABILITY>
34.581588463501426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.514480434666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.167046661276357

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5406902685218884

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9049015804431697

> <JCHEM_POLAR_SURFACE_AREA>
123.96000000000001

> <JCHEM_REFRACTIVITY>
96.47169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <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>
DBMET03507

> <NAME>
Treprostinil metabolite HU3

> <UNII>
HPF54LEW6V

$$$$