Mrv1652306011819402D          

 15 15  0  0  0  0            999 V2000
10000.336710000.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.051510000.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.764210000.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.476910000.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.336710001.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.910010001.4517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.196510001.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.483010001.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9100 9998.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.624510000.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.910010000.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.195510000.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1955 9999.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9100 9998.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6245 9999.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14  9  1  0  0  0  0
 11  6  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012948

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCC(=O)C1=C(NC=O)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)

> <INCHI_KEY>
CKAXPTWYSHDIBN-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O3

> <MOLECULAR_WEIGHT>
208.2139

> <EXACT_MASS>
208.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.936505435513894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(3-aminopropanoyl)-4-hydroxyphenyl]formamide

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.4134555383422902

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.774892217981161

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.850793599383076

> <JCHEM_PKA_STRONGEST_BASIC>
9.614325948311238

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
56.873300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(3-aminopropanoyl)-4-hydroxyphenyl]formamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012948

> <GENERIC_NAME>
Formyl-5-hydroxykynurenamine

$$$$