Mrv1909 03032023332D          

 22 21  0  0  0  0            999 V2000
    5.0012    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1435    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  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
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11272

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/t16-/m0/s1

> <INCHI_KEY>
ICMAWHHKHYZNDA-INIZCTEOSA-N

> <FORMULA>
C18H33NO3

> <MOLECULAR_WEIGHT>
311.466

> <EXACT_MASS>
311.246043927

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1506783119049527e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.77555737877384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-4-methyl-2-(undec-10-enamido)pentanoate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.593236681333335

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.937300679625073

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3341887865561006

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
89.86279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-[(benzenesulfinyl)methyl]-6-bromo-5-hydroxy-1-methyl-4-[(methylamino)methyl]indole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11272

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl undecenoyl leucinate

> <PRODUCTS>
Isaknox Tervina Lumiere White; Isaknox Tervina Lumiere White Serum

$$$$