4855
  -OEChem-10061700293D

 37 39  0     0  0  0  0  0  0999 V2000
    2.5675   -2.3288   -0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -1.3240    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    0.7734   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -0.2715    0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    1.4224    0.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    0.5729    0.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -1.7773   -0.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943    0.8260   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6312   -0.6189    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    1.0447    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342   -1.3113   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -0.5040   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    0.3578    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.9359   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    2.7495    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -1.9649   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    1.1714    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -1.1989   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -0.0278    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    3.4615   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -0.1162    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509    0.9421   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530    1.5278    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7634   -0.6856    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106   -1.0576   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    1.8078   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    1.3566    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445   -2.1813    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -1.6350   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    2.7215    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    3.3529    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -2.9937   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507    2.0697    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    3.5576   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    2.9199   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    4.4669   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -1.4213    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  1  0  0  0  0
  2 37  1  0  0  0  0
  3 21  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
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 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13744

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CN=C(N=C12)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)

> <INCHI_KEY>
RCIMBBZXSXFZBV-UHFFFAOYSA-N

> <FORMULA>
C14H16N4O3

> <MOLECULAR_WEIGHT>
288.307

> <EXACT_MASS>
288.122240391

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.78331159593219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-ethyl-5-oxo-2-(pyrrolidin-1-yl)-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
1.5934879106666664

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.612598220200083

> <JCHEM_PKA_STRONGEST_BASIC>
3.029259218784226

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
78.96979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enterol

> <JCHEM_VEBER_RULE>
0

$$$$