Mrv1652306031607542D          

 49 53  0  0  1  0            999 V2000
   -6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9616    9.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1546    9.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2587    8.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5136    9.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8997    8.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4517    8.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3206    9.5126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2322    7.8420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0392    7.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  2  0  0  0  0
 24 16  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 29  2  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 19  1  0  0  0  0
 31 28  2  0  0  0  0
 32 23  1  0  0  0  0
 32 29  2  0  0  0  0
 33 20  1  0  0  0  0
 34 17  1  0  0  0  0
 35 28  1  0  0  0  0
 35 33  2  0  0  0  0
 36 18  1  0  0  0  0
 37 30  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 32  1  0  0  0  0
 40 31  1  0  0  0  0
 41 29  1  0  0  0  0
 41 38  2  0  0  0  0
 42 37  2  0  0  0  0
 43 25  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 24  1  0  0  0  0
 44 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 36  2  0  0  0  0
 46 39  2  0  0  0  0
 34 47  1  6  0  0  0
 47 36  1  0  0  0  0
 48 35  1  0  0  0  0
 48 42  1  0  0  0  0
 34 49  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM044241

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CCCN2C(=O)C(CCN3CCC(CC3)C3=NOC4=C3C=CC(F)=C4)=C(C)N=C12)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3/t34-/m1/s1

> <INCHI_KEY>
VOMKSBFLAZZBOW-UUWRZZSWSA-N

> <FORMULA>
C39H57FN4O4

> <MOLECULAR_WEIGHT>
664.907

> <EXACT_MASS>
664.436384494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
80.20289346369243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R)-3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-9-yl hexadecanoate

> <ALOGPS_LOGP>
8.12

> <JCHEM_LOGP>
8.677609066000002

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763167346600193

> <JCHEM_POLAR_SURFACE_AREA>
88.24000000000001

> <JCHEM_REFRACTIVITY>
189.63279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paliperidone palmitate

> <JCHEM_VEBER_RULE>
0

> <NAME>
pamidronic acid

> <CAS>
199739-10-1

> <TYPES>
Human Neurotoxin

$$$$