161358
  -OEChem-07041918253D

 23 23  0     0  0  0  0  0  0999 V2000
   -3.8270    0.2297   -1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -2.2086    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -0.0167    1.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    0.3634   -0.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    0.0928    0.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -0.9262   -0.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2357    0.1549   -0.7119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    0.0374    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    0.2085   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962   -1.0944    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.3109    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    1.4554    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    0.1280    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    0.2650   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -0.9289    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    0.8031    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    1.1826   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -0.5738   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    2.1739    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438   -1.7660   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    2.4223    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808    1.0134   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382   -0.6102   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04129

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NOC(=O)CCN1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O4/c8-14-6(12)2-4-10-3-1-5(11)9-7(10)13/h1,3H,2,4,8H2,(H,9,11,13)

> <INCHI_KEY>
KCGPSMHZJWSWPT-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O4

> <MOLECULAR_WEIGHT>
199.166

> <EXACT_MASS>
199.059305782

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.88683854730457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
amino 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoate

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-1.2908765923333332

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.761969326077919

> <JCHEM_PKA_STRONGEST_BASIC>
2.9716461218868484

> <JCHEM_POLAR_SURFACE_AREA>
101.72999999999999

> <JCHEM_REFRACTIVITY>
46.0065

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
willardiine

> <JCHEM_VEBER_RULE>
0

$$$$