Mrv1902 02201920242D          

 33 32  0  0  0  0            999 V2000
   -4.8168    0.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8203   -0.3297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6096    0.7577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9715    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991   -0.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1013   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937    0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796    1.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622   -1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -0.7401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7228    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -1.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    1.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081   -0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956    0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906    1.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    0.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -1.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01160

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CO)(CO)CO.CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;5-4(1-6,2-7)3-8/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-8H,1-3,5H2/b7-4-,13-12+;/t15-,16+,17+,18-,19+;/m0./s1

> <INCHI_KEY>
IYGXEHDCSOYNKY-RZHHZEQLSA-N

> <FORMULA>
C24H45NO8

> <MOLECULAR_WEIGHT>
475.616

> <EXACT_MASS>
475.314517421

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
41.07763255810277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid; 2-amino-2-(hydroxymethyl)propane-1,3-diol

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6110544173333317

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513964334215403

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294048784039

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263153076120291

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
100.47070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dinoprost tromethamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01160

> <SECONDARY_ACCESSION_NUMBERS>
APRD00926

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Dinoprost tromethamine

> <SYNONYMS>
Dinoprost trometamol; Dinoprost tromethamine; PGF2-alpha THAM; PGF2A THAM; PGF2alpha THAM; Prostaglandin F2-alpha THAM; Prostaglandin F2a tromethamine; Prostaglandin F2alpha tham; Prostin F2 Alpha

> <PRODUCTS>
Prostin F2 Alpha

> <INTERNATIONAL_BRANDS>
Dinolytic; Enzaprost F; Prosmon; Prostin F2 Alpha

$$$$