Mrv1572004221604502D          

 42 41  0  0  1  0            999 V2000
   -5.2149   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005   -0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -0.6254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2545   -0.7024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5008   -1.0379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8065   -1.3155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5871   -1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4991    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    0.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -1.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -2.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    4.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    4.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072   -0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217   -0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -0.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361    0.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927   -0.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092    0.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    2.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    0.4017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -1.8629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -1.4504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -0.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440   -0.2141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -2.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -1.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  1  0  0  0
 17 13  1  6  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 15 21  1  1  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 26  1  0  0  0  0
 33 29  1  0  0  0  0
 34  4  1  0  0  0  0
 35  7  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 15 38  1  1  0  0  0
 16 39  1  6  0  0  0
 17 40  1  1  0  0  0
 18 41  1  6  0  0  0
 19 42  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018415

> <DATABASE_NAME>
chemdb

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

> <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;1-8-4(5,2-6)3-7/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-7H,2-3,5H2,1H3/b7-4-,13-12+;/t15-,16+,17+,18-,19+;/m0./s1

> <INCHI_KEY>
RLFNJGOHWGRCER-RZHHZEQLSA-N

> <FORMULA>
C24H45NO8

> <MOLECULAR_WEIGHT>
475.623

> <EXACT_MASS>
475.314517413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
40.855742182967404

> <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-methoxypropane-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>
14.513964334215405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294048784039

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263153076120291

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
100.4707

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-2-methoxypropane-1,3-diol; glandin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dinoprost tromethamine

> <CAS>
38562-01-5

$$$$