Mrv1909 08172023042D          

 36 36  0  0  0  0            999 V2000
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   -2.5634   -1.6193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2343   -2.1102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2343   -2.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -0.8364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9012   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538    1.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0976    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8097    1.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0976    0.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8515   -2.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -2.0287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2875   -1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -2.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -0.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    2.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822    2.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097    2.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    0.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  2  0  0  0  0
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  6 17  1  1  0  0  0
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 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
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  1 28  1  1  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 33 32  1  0  0  0  0
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 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002985

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CO)(CO)CO.[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4.C4H11NO3/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24;5-4(1-6,2-7)3-8/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26);6-8H,1-3,5H2/b11-10+,16-8+;/t15?,17-,18+,19-,20+,21+;/m0./s1

> <INCHI_KEY>
KZSSWXACMCYLBM-RMWNCEGRSA-N

> <FORMULA>
C26H43NO7

> <MOLECULAR_WEIGHT>
481.63

> <EXACT_MASS>
481.303952729

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9953994111453244

> <JCHEM_AVERAGE_POLARIZABILITY>
42.60283062084916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-(hydroxymethyl)propane-1,3-diol; 5-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-octahydropentalen-2-ylidene]pentanoic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.5643785116666664

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.153434881599377

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6648157743510605

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8733211011361678

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
105.18220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002985

> <NAME>
Iloprost tromethamine

> <DRUG_DRUGBANK_ID>
DB01088

> <DRUG_NAME>
Iloprost

> <CAS_NUMBER>
697225-02-8

> <UNII>
807T91913V

$$$$