Mrv0541 04191212122D          

 30 32  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   -2.2034    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
    1.5550   -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
    0.7474   -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
    5.7879    0.7293    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  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
  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  1  0  0  0  0
 16 26  2  0  0  0  0
 13 27  1  6  0  0  0
 19 28  1  6  0  0  0
  9 29  1  1  0  0  0
  8 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DB00374

> <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)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/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)/t16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
PAJMKGZZBBTTOY-ZFORQUDYSA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.5131

> <EXACT_MASS>
390.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994243252168767

> <JCHEM_AVERAGE_POLARIZABILITY>
45.752223532128916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.004209447

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.931130677640278

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7604360397133454

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2797448535177371

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
108.00159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00374

> <SECONDARY_ACCESSION_NUMBERS>
APRD01272

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Treprostinil

> <SYNONYMS>
Treprostinil; Tréprostinil; Treprostinilo; Treprostinilum

> <PRODUCTS>
Orenitram; Remodulin; Treprostinil; Treprostinil Injection; Trepulmix; Tyvaso; Tyvaso DPI

> <SALTS>
Treprostinil diolamine; Treprostinil sodium

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