Mrv1652302241718332D          

 29 30  0  0  1  0            999 V2000
   -0.5573   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -7.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -7.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -7.2632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7295   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -7.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585   -7.6757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9121   -7.3402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1671   -6.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740   -6.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2290   -5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0359   -5.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330   -6.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261   -6.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -7.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642   -7.9533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0517   -8.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -8.4962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6316   -9.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8851   -7.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6920   -7.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2441   -7.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9891   -8.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0511   -7.7087    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0150   -6.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8580   -7.5372    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  6 28  1  6  0  0  0
M  CHG  2  27  -1  29   1
M  END
> <DATABASE_ID>
DBSALT002321

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@@H]2CC3=C(OCC([O-])=O)C=CC=C3C[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5.Na/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);/q;+1/p-1/t16-,17-,18+,19-,21+;/m0./s1

> <INCHI_KEY>
IQKAWAUTOKVMLE-ZSESPEEFSA-M

> <FORMULA>
C23H33NaO5

> <MOLECULAR_WEIGHT>
412.502

> <EXACT_MASS>
412.22256844

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91820724719119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.004209447

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.93113067764028

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7604360397133454

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2797448535177374

> <JCHEM_POLAR_SURFACE_AREA>
89.82000000000001

> <JCHEM_REFRACTIVITY>
118.83869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium {[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-5-yl]oxy}acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002321

> <NAME>
Treprostinil sodium

> <DRUG_DRUGBANK_ID>
DB00374

> <DRUG_NAME>
Treprostinil

> <CAS_NUMBER>
289480-64-4

> <UNII>
7JZ75N2NT6

$$$$