Mrv1652301231818222D          

 19 19  0  0  0  0            999 V2000
10000.839710002.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.553610001.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.266010002.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.980410001.5993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.692810002.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.405110001.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.692810002.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.839710002.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.415510002.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.702310003.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.989110002.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4155 9999.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6982 9999.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.128710001.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.414210002.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.699510001.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.699510000.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.414110000.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.128810000.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  9 10  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 12  1  0  0  0  0
 15  9  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004259

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=CC(C(=O)CCNC(C)=O)=C(NC=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)

> <INCHI_KEY>
JYWNYMJKURVPFH-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O4

> <MOLECULAR_WEIGHT>
264.2771

> <EXACT_MASS>
264.11100701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.128527652920056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(2-formamido-5-methoxyphenyl)-3-oxopropyl]acetamide

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.34396322500000004

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.91444802762295

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.901185222069476

> <JCHEM_PKA_STRONGEST_BASIC>
-1.571848798118829

> <JCHEM_POLAR_SURFACE_AREA>
84.5

> <JCHEM_REFRACTIVITY>
70.79940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(2-formamido-5-methoxyphenyl)-3-oxopropyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004259

> <GENERIC_NAME>
Acetyl-N-formyl-5-methoxykynurenamine

> <SYNONYMS>
AFMK; Formyl-N-acetyl-5-methoxykynurenamine; N-Acetyl-N-formyl-5-methoxykynurenamine; N-[3-(2-formamido-5-methoxy-phenyl)-3-oxo-propyl]acetamide

$$$$