Mrv1652309032023582D          

 16 16  0  0  0  0            999 V2000
 9998.5088 9999.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7953 9999.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0801 9999.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.795310000.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7728 9999.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4898 9999.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2048 9999.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9198 9999.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2048 9998.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.273010000.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.273010001.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.653110000.9003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.985710000.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2406 9999.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0656 9999.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.320510000.4153    0.0000 C   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
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
  1 14  1  0  0  0  0
 15  5  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00401

> <DATABASE_NAME>
YMDB

> <SMILES>
NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
QSHWIQZFGQKFMA-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O4

> <MOLECULAR_WEIGHT>
226.2292

> <EXACT_MASS>
226.095356946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.557878019255046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-2.6797758986088773

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.3999884503565605

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6647253376201103

> <JCHEM_PKA_STRONGEST_BASIC>
8.782950994059014

> <JCHEM_POLAR_SURFACE_AREA>
116.41

> <JCHEM_REFRACTIVITY>
56.3839

> <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

> <YMDB_ID>
YMDB00401

> <GENERIC_NAME>
Porphobilinogen

> <SYNONYMS>
5-(aminomethyl)-4-(carboxymethyl)-Pyrrole-3-propionate; 5-(aminomethyl)-4-(carboxymethyl)-Pyrrole-3-propionic acid; PBG; Porphobilinogen

$$$$