Mrv1909 09302014532D          

 34 33  0  0  0  0            999 V2000
   -4.6990   -1.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9850   -1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -0.2735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4880   -1.3631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4963   -0.0230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2711   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.5093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4279    2.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9013   -2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139    0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    0.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -2.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8558    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123   -1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -0.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -0.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    0.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  2  2  0  0  0  0
  8 18  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11 16  1  0  0  0  0
 12 11  2  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  6  0  0  0
 15  8  1  0  0  0  0
  4 16  1  6  0  0  0
  9 17  1  6  0  0  0
 18 22  1  0  0  0  0
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 20 12  1  0  0  0  0
  9 21  1  1  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
  6  3  1  0  0  0  0
  1  2  1  1  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
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 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 27  1  0  0  0  0
 32 31  1  0  0  0  0
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 34 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00429

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CO)(CO)CO.CCCCC[C@](C)(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/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19-,21+;/m1./s1

> <INCHI_KEY>
UMMADZJLZAPZAW-XOWPVRJPSA-N

> <FORMULA>
C25H47NO8

> <MOLECULAR_WEIGHT>
489.65

> <EXACT_MASS>
489.330167477

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9977389790911504

> <JCHEM_AVERAGE_POLARIZABILITY>
42.535733759848085

> <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-hydroxy-3-methyloct-1-en-1-yl]cyclopentyl]hept-5-enoic acid; 2-amino-2-(hydroxymethyl)propane-1,3-diol

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
2.891631085666665

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513956756173268

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3552946227378

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2709061809334172

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
105.10889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
distearoyl phosphatidylserine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00429

> <SECONDARY_ACCESSION_NUMBERS>
APRD00847

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carboprost tromethamine

> <SYNONYMS>
(15S)-15-methyl-PGF2α tromethamine salt; (15S)-15-methylprostaglandin F2α tromethamine; 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z,9α,11β,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate; 15(S)-15-methyl-PGF2α tromethamine salt; 15(S)-15-methylprostaglandin F2α tromethamine; Carboprost trometamol; Carboprost tromethamine

> <PRODUCTS>
Carboprost Tromethamine; Carboprost Tromethamine Injection USP; Carboprost Tromethamine Injection, USP; Hemabate

> <INTERNATIONAL_BRANDS>
Carboprost; Deviprost; Prostin 15M; Prostinfenem; Prostodin

$$$$