Mrv1652312081619472D          

 35 36  0  0  1  0            999 V2000
   -6.3434   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    0.0920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0566   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -0.3205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1261    0.0151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3810    0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -0.5980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2656   -1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1545   -1.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -0.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650   -0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -1.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941   -0.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0086    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4375    0.1768    0.0000 O   0  0  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001333

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCNCCO.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.C4H11NO2/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;6-3-1-5-2-4-7/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);5-7H,1-4H2/t16-,17-,18+,19-,21+;/m0./s1

> <INCHI_KEY>
RHWRWEUCEXUUAV-ZSESPEEFSA-N

> <FORMULA>
C27H45NO7

> <MOLECULAR_WEIGHT>
495.657

> <EXACT_MASS>
495.319602793

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
45.43194871872559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-hydroxyethyl)amino]ethan-1-ol; 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_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>
86.99000000000001

> <JCHEM_REFRACTIVITY>
108.00159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethanolamine; treprostinil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001333

> <NAME>
Treprostinil diolamine

> <DRUG_DRUGBANK_ID>
DB00374

> <DRUG_NAME>
Treprostinil

> <CAS_NUMBER>
830354-48-8

> <UNII>
H1FKG90039

$$$$