R99
  Mrv0541 02231217022D          

 28 28  0  0  0  0            999 V2000
   -4.0071    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    2.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597    0.6051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3515   -0.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    1.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -0.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -0.3413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5650   -1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -1.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -3.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.2265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    1.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -0.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 27  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03573

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CC(O)=O)C(=O)N[C@]([H])(CCC1=CC=CC=C1)C(=O)NCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16+/m1/s1

> <INCHI_KEY>
KVZMXOVSHIMGNA-CVEARBPZSA-N

> <FORMULA>
C19H28N2O5

> <MOLECULAR_WEIGHT>
364.436

> <EXACT_MASS>
364.199822016

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990074847108115

> <JCHEM_AVERAGE_POLARIZABILITY>
39.79475680981358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-hydroxy-3-{[(1R)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.4783861703333327

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.42699927841929

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9988634428206193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3819224242913517

> <JCHEM_POLAR_SURFACE_AREA>
115.72999999999999

> <JCHEM_REFRACTIVITY>
96.53369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03573

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02751

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
WRR-99

$$$$