SBA
  Mrv0541 02241214092D          

 32 32  0  0  0  0            999 V2000
   -4.8848    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    0.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -1.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    0.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -0.3524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1165    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -0.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    0.0601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2599   -0.3524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5454    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -1.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888   -0.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    0.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -0.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 30  1  1  0  0  0
 13 14  1  0  0  0  0
 13 25  2  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  6  0  0  0
 16 26  1  1  0  0  0
 16 27  1  0  0  0  0
 16 32  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08526

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(COC)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(C)C)NC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N2O5/c1-15(2)11-18(20(25)14-28-5)23-21(26)19(12-16(3)4)24-22(27)29-13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,23,26)(H,24,27)/t18-,19-,20+/m0/s1

> <INCHI_KEY>
LHCNZPLAATYYPI-SLFFLAALSA-N

> <FORMULA>
C22H36N2O5

> <MOLECULAR_WEIGHT>
408.5316

> <EXACT_MASS>
408.262422272

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.159148486326808e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
46.186678839319086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(2S,3S)-2-hydroxy-1-methoxy-5-methylhexan-3-yl]carbamoyl}-3-methylbutyl]carbamate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.248117880666668

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.997694178998383

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.383445689463246

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7966455253621136

> <JCHEM_POLAR_SURFACE_AREA>
96.89000000000001

> <JCHEM_REFRACTIVITY>
111.66819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08526

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE

$$$$