MLN
  Mrv0541 02231216052D          

 32 32  0  0  0  0            999 V2000
    3.9651    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    1.8562    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6796    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5375    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5375   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2506   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    1.8562    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0362    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884    0.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -0.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  6  0  0  0
  7 12  2  0  0  0  0
  7 13  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
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  CHG  2  28   1  29  -1
M  END
> <DATABASE_ID>
DB02276

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)[C@]([H])(CCCC)OP(O)(O)=O)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/t15-,16-/m0/s1

> <INCHI_KEY>
HARXAJAHMRMERT-HOTGVXAUSA-N

> <FORMULA>
C18H28N3O8P

> <MOLECULAR_WEIGHT>
445.404

> <EXACT_MASS>
445.161401399

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8755959722243611

> <JCHEM_AVERAGE_POLARIZABILITY>
43.67673670671687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(1S)-1-{[(1S)-3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}pentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
2.9081414216666666

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.453616512471728

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4196011715714292

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4468701491076805

> <JCHEM_POLAR_SURFACE_AREA>
168.1

> <JCHEM_REFRACTIVITY>
109.00749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02276

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02185

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-(Phosphonoxy)Caproyl-L-Leucyl-P-Nitroanilide

$$$$