MYE
  Mrv0541 02231217322D          

 29 29  0  0  0  0            999 V2000
   -4.1650   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -1.7136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3072   -1.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -2.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   -1.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1218   -0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072   -0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -1.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -1.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -2.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -2.9511    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -2.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -2.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -2.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072   -2.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -1.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -1.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 25  1  0  0  0  0
  4 28  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  8 29  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04234

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1

> <INCHI_KEY>
UEDKSAKLZBMNMA-ROUUACIJSA-N

> <FORMULA>
C20H29BrN2O4

> <MOLECULAR_WEIGHT>
441.359

> <EXACT_MASS>
440.131070073

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6509324447389876e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
44.39170859493599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-bromophenyl)methyl N-[(1S)-3-methyl-1-{[(2S)-1-oxohexan-2-yl]carbamoyl}butyl]carbamate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
4.323286798666666

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.715321491294494

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.864737038745247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5939001931695596

> <JCHEM_POLAR_SURFACE_AREA>
84.5

> <JCHEM_REFRACTIVITY>
107.5717

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04234

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02267

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide

$$$$