2161
  -OEChem-10051719283D

 36 38  0     0  0  0  0  0  0999 V2000
    0.0840    1.8679   -0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -2.2068    0.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450   -2.2877   -0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137   -0.6665    0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    1.7767   -0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771    1.7725   -0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -0.4190    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830    0.1605    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.1287    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -0.6817    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    1.2536   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    1.5445   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -0.3046    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -0.9884    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430   -1.2969   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -1.2166    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    2.0914   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    1.0821   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -1.0186    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.3247    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528    1.0585   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550   -1.0677    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    0.4005   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -1.7600    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    2.2124   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -2.1913   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5876   -1.6269   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651   -0.7377   -2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -0.5997    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866   -1.5457    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -2.1079    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    3.1709   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -2.1040    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    2.7828   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792    1.3456   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927   -2.7810   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 36  1  0  0  0  0
  4 22  2  0  0  0  0
  5 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01025

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SGRYPYWGNKJSDL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)C1=CC2=C(OC3=NC(N)=C(C=C3C2=O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)

> <INCHI_KEY>
SGRYPYWGNKJSDL-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O4

> <MOLECULAR_WEIGHT>
298.2934

> <EXACT_MASS>
298.095356946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979876472777507

> <JCHEM_AVERAGE_POLARIZABILITY>
30.824999788862705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.6545489580000003

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.305412739327894

> <JCHEM_PKA_STRONGEST_BASIC>
1.8727875291821834

> <JCHEM_POLAR_SURFACE_AREA>
102.51

> <JCHEM_REFRACTIVITY>
81.4338

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$