Mrv1909 02202021352D          

 54 53  0  0  0  0            999 V2000
    0.7139    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0003    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150    0.8254    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8570    0.8252    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    0.0283    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7150    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1450    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1450    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    3.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    2.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    3.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -3.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -2.8877    0.0000 C   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
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  1 16  1  6  0  0  0
 27 17  2  0  0  0  0
 18 17  1  0  0  0  0
 19 26  2  0  0  0  0
 19  3  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 18  1  0  0  0  0
 24 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 46 36  2  0  0  0  0
 37 36  1  0  0  0  0
 38 45  2  0  0  0  0
 38 16  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 37  1  0  0  0  0
 43 44  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
M  CHG  2   9   1  12  -1
M  END
> <DATABASE_ID>
DB04372

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1

> <INCHI_KEY>
FVXDQWZBHIXIEJ-LNDKUQBDSA-N

> <FORMULA>
C44H80NO8P

> <MOLECULAR_WEIGHT>
782.0817

> <EXACT_MASS>
781.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.1623261702624674e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
93.57663116135859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
8.444384412528256

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469142

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
238.7355000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',4,4'-trihydroxychalcone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04372

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01218

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Dilinoleoyllecithin

> <SYNONYMS>
(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate; 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine; 1,2-di-O-linoleoyl-sn-glycero-3-phosphocholine; 1,2-dilinoleoyl-sn-glycero-3-phosphocholine; dilinoleoylphosphatidylcholine; DL-PC; DLNPC; DLPC; L-Dilinoleoyllecithin

$$$$