Mrv0541 02231216052D          

 16 16  0  0  0  0            999 V2000
    2.6329    0.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  4  0  0  0  0
  3 12  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02272

> <DATABASE_NAME>
drugbank

> <SMILES>
NCc1ncc(CCC(O)=O)c1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5H,1-4,11H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=YPHQRHBJEUDWJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.10538217791417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
225.087531914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-(aminomethyl)-4-(carboxymethyl)pyrrol-3-yl]propanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-3.40125181003661

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
225.2212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.03892648051831

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.921467648281448

> <JCHEM_PKA_STRONGEST_BASIC>
8.446991042899773

> <JCHEM_POLAR_SURFACE_AREA>
113.51000000000002

> <JCHEM_REFRACTIVITY>
54.725500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
porphobilinogen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02272

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Porphobilinogen

$$$$