1160
  Mrv0541 02231215172D          

 33 32  0  0  1  0            999 V2000
    4.5227    0.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    2.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202    4.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    4.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889   11.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   12.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    9.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   11.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    1.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4202    2.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0077    1.1347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0876    1.9194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8327    1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202    3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347    3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347    4.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5703    1.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8491    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8491    5.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637    6.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637    6.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    7.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   11.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033   10.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   12.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303   10.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 13  2  1  6  0  0  0
 19  3  1  1  0  0  0
  4 29  1  0  0  0  0
  5 29  2  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 19  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
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01160

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC(N)(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>
InChIKey=IYGXEHDCSOYNKY-RZHHZEQLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.557959533992175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
475.314517421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H45NO8

> <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

> <JCHEM_LOGP>
2.6110544173333317

> <JCHEM_MASS>
475.616

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513964334215405

> <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

> <JCHEM_TRADITIONAL_IUPAC>
THAM; dinoprost

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01160

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dinoprost Tromethamine

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

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

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