Mrv0541 02241222542D          

 54 53  0  0  1  0            999 V2000
    3.9928   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5677   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072   -8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4572   -8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677  -10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677  -10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533  -11.3802    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.4408  -10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2658  -12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388  -11.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282   -5.1927    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 22 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  1  31   1
M  END
> <DATABASE_ID>
DB03690

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO8P/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/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1

> <INCHI_KEY>
SNKAWJBJQDLSFF-NVKMUCNASA-O

> <FORMULA>
C44H85NO8P

> <MOLECULAR_WEIGHT>
787.1214

> <EXACT_MASS>
786.601280213

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.1623261702624674e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
97.52217357590781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
9.168227725861586

> <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>
108.36000000000001

> <JCHEM_REFRACTIVITY>
237.624

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03690

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02526

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Z,Z)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-7-[(1-Oxo-9-Octadecenyl)Oxy]-3,5,9-Trioxa-4-Phosphaheptacos-18-En-1-Aminium-4-Oxide

$$$$