Mrv1652306031608452D          

 22 24  0  0  0  0            999 V2000
    0.4507    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    4.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    5.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045004

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=CC=C(CCC2=CNC3=C2C(O)=NC(=N)N3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)

> <INCHI_KEY>
AIZPFZIKHIJCQX-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O3

> <MOLECULAR_WEIGHT>
298.302

> <EXACT_MASS>
298.106590327

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.47914390301607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{4-hydroxy-2-imino-1H,2H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
2.556530616666666

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.822658375071355

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.235590483769997

> <JCHEM_PKA_STRONGEST_BASIC>
0.6015500637573097

> <JCHEM_POLAR_SURFACE_AREA>
121.56

> <JCHEM_REFRACTIVITY>
92.3763

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{4-hydroxy-2-imino-1H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid

> <CAS>
137281-39-1

$$$$