
 BW A533U

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.0795    0.5381    0.0166 C   0  0  0  0  0
    2.4987    0.2336    0.0063 N   0  0  0  0  0
    3.4222    1.2508    0.0025 C   0  0  0  0  0
    4.7531    0.9985   -0.0085 C   0  0  0  0  0
    5.3097   -0.3025   -0.0148 C   0  0  0  0  0
    6.5203   -0.5021   -0.0277 O   0  0  0  0  0
    4.3365   -1.3059   -0.0031 N   0  0  0  0  0
    2.9416   -1.0945    0.0030 C   0  0  0  0  0
    2.1479   -2.0395    0.0056 O   0  0  0  0  0
    4.8308   -2.6689   -0.0022 C   0  0  0  0  0
    5.3554    2.2195   -0.0077 N   0  0  0  0  0
    4.3593    3.1785    0.0126 C   0  0  0  0  0
    3.1686    2.5883    0.0136 N   0  0  0  0  0
    4.6043    4.6270    0.0418 C   0  0  0  0  0
    5.8958    5.1745    0.0092 C   0  0  0  0  0
    6.0874    6.5613    0.0532 C   0  0  0  0  0
    4.9905    7.4256    0.1298 C   0  0  0  0  0
    3.6987    6.8935    0.1569 C   0  0  0  0  0
    3.5118    5.5063    0.1125 C   0  0  0  0  0
    5.2496    8.8846    0.1827 C   0  0  0  0  0
    6.3459    9.4130    0.1590 O   0  0  0  0  0
    4.1233    9.6133    0.2673 O   0  0  0  0  0
    0.4675   -0.3678    0.0194 H   0  0  0  0  0
    0.8333    1.1231   -0.8751 H   0  0  0  0  0
    0.8456    1.1200    0.9136 H   0  0  0  0  0
    4.0309   -3.4120    0.0299 H   0  0  0  0  0
    5.4811   -2.8099    0.8676 H   0  0  0  0  0
    5.4286   -2.8280   -0.9058 H   0  0  0  0  0
    6.3525    2.3812   -0.0092 H   0  0  0  0  0
    6.7800    4.5468   -0.0497 H   0  0  0  0  0
    7.0990    6.9635    0.0295 H   0  0  0  0  0
    2.8288    7.5435    0.2145 H   0  0  0  0  0
    2.4971    5.1094    0.1374 H   0  0  0  0  0
    4.4429   10.5394    0.2984 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 17  2  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 34  1  0  0  0
M  END

>  <Chemical Name>
BW A533U

>  <PubChem CID>
135109

>  <Formula>
C14H12N4O4

>  <Molecular Weight>
300.274000

>  <IUPAC Name>
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzoic acid

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C14H12N4O4/c1-17-11-9(12(19)18(2)14(17)22)15-10(16-11)7-3-5-8(6-4-7)13(20)21/h3-6H,1-2H3,(H,15,16)(H,20,21)

>  <InChI Key>
VOGIMZNURUXDIJ-UHFFFAOYSA-N

