656979
  -OEChem-10051719543D

 30 29  0     1  0  0  0  0  0999 V2000
    3.2640   -2.1689    0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -1.1672   -1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    1.7790    1.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321    0.6449   -1.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    0.7638   -0.2988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.6808    0.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304    0.7683    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -1.3154   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -0.5570    0.2771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9944   -0.5954    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634   -1.3551    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -1.2936   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    1.8233    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    0.2717   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    3.0824   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -2.3223    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.4508   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -0.4564    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.4840    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    0.4178    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -1.4723   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -2.3533    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    0.9001   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -0.9036    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    3.9395    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    3.0010   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    3.2424   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -2.6612    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    0.4481    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8338    1.4712    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 15  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02368

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WMQMIOYQXNRROC-LURJTMIESA-N/SDF?record_type=3d

> <SMILES>
CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1

> <INCHI_KEY>
WMQMIOYQXNRROC-LURJTMIESA-N

> <FORMULA>
C8H15N3O4

> <MOLECULAR_WEIGHT>
217.2224

> <EXACT_MASS>
217.106255983

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992545766738465

> <JCHEM_AVERAGE_POLARIZABILITY>
21.485673743228908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-(carbamoylamino)-2-acetamidopentanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.8510329956666667

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.030159592147145

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.872733207277384

> <JCHEM_PKA_STRONGEST_BASIC>
-1.460434744275114

> <JCHEM_POLAR_SURFACE_AREA>
121.52000000000001

> <JCHEM_REFRACTIVITY>
50.772800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$