Mrv1652309121709232D          

 18 18  0  0  0  0            999 V2000
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -0.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    3.3679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    3.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223    3.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  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 15  1  0  0  0  0
 12 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027399

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CCCCN1C(CO)=CC=C1C=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)

> <INCHI_KEY>
VTYFITADLSVOAS-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O4

> <MOLECULAR_WEIGHT>
254.2823

> <EXACT_MASS>
254.126657074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.658317639728928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[2-formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]hexanoic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.2856380641666174

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.630287988067721

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.025976806842895

> <JCHEM_PKA_STRONGEST_BASIC>
9.326523050009708

> <JCHEM_POLAR_SURFACE_AREA>
105.55

> <JCHEM_REFRACTIVITY>
66.75909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pyrraline

> <CAS>
74509-14-1

$$$$