Mrv1718006181814432D          

 61 60  0  0  0  0            999 V2000
   -4.9446    0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195    0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058   -2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191   -2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567   -1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0567   -3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0567   -4.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -5.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -5.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -5.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069   -4.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141   -4.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -3.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069   -3.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -2.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069   -1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818   -1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -1.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    2.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    3.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    4.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    4.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    5.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    5.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    5.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -4.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617   -4.0546    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -3.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -4.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -3.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -4.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717   -3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -2.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -3.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -2.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -3.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842   -4.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 56 61  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14096

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(N)(COP(O)(=O)OCC([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,43-44H,3-4,9-10,15-16,21-22,27-28,33-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t43-,44+/m1/s1

> <INCHI_KEY>
WQVNGJIIARFEJV-XSLFZJRCSA-N

> <FORMULA>
C47H72NO10P

> <MOLECULAR_WEIGHT>
842.064

> <EXACT_MASS>
841.48938452

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
94.61319354973155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[({2-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy}(hydroxy)phosphoryl)oxy]propanoic acid

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
9.875408183899381

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1783960156553737

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468033999178453

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
249.40880000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-({2-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy(hydroxy)phosphoryl}oxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14096

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
1,2-icosapentoyl-sn-glycero-3-phosphoserine

> <PRODUCTS>
EnBrace HR; EnLyte; Enl; PramLyte

> <SALTS>
1,2-icosapentoyl-sn-glycero-3-phosphoserine calcium

$$$$