
 BW-A1433

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.9823    1.6235    1.4412 C   0  0  0  0  0
    2.5000    1.5435    1.4302 C   0  0  0  0  0
    3.0491    1.5458    0.0036 C   0  0  0  0  0
    4.5055    1.4611   -0.0152 N   0  0  0  0  0
    5.2792    2.5964    0.0101 C   0  0  0  0  0
    6.6333    2.5298   -0.0055 C   0  0  0  0  0
    7.3655    1.3192   -0.0308 C   0  0  0  0  0
    8.5914    1.2956   -0.0719 O   0  0  0  0  0
    6.5417    0.1895   -0.0123 N   0  0  0  0  0
    5.1300    0.2083   -0.0245 C   0  0  0  0  0
    4.4747   -0.8377   -0.0464 O   0  0  0  0  0
    7.2006   -1.1111   -0.0653 C   0  0  0  0  0
    7.4577   -1.5459   -1.5101 C   0  0  0  0  0
    8.1511   -2.8965   -1.5723 C   0  0  0  0  0
    7.0610    3.8224    0.0020 N   0  0  0  0  0
    5.9412    4.6319    0.0191 C   0  0  0  0  0
    4.8435    3.8856    0.0439 N   0  0  0  0  0
    5.9942    6.0958    0.0411 C   0  0  0  0  0
    7.1044    6.8084   -0.4311 C   0  0  0  0  0
    7.1316    8.2080   -0.3781 C   0  0  0  0  0
    6.0461    8.9249    0.1385 C   0  0  0  0  0
    4.9368    8.2154    0.6097 C   0  0  0  0  0
    4.9074    6.8173    0.5508 C   0  0  0  0  0
    6.0637   10.3879    0.2651 C   0  0  0  0  0
    6.5900   11.2119   -0.6542 C   0  0  0  0  0
    6.6147   12.6741   -0.5151 C   0  0  0  0  0
    7.0496   13.4357   -1.3602 O   0  0  0  0  0
    6.1272   13.1208    0.6518 O   0  0  0  0  0
    0.6097    1.6230    2.4704 H   0  0  0  0  0
    0.5407    0.7683    0.9198 H   0  0  0  0  0
    0.6344    2.5402    0.9544 H   0  0  0  0  0
    2.8187    0.6345    1.9538 H   0  0  0  0  0
    2.9109    2.3912    1.9914 H   0  0  0  0  0
    2.7344    2.4501   -0.5314 H   0  0  0  0  0
    2.6365    0.6945   -0.5510 H   0  0  0  0  0
    6.5841   -1.8589    0.4466 H   0  0  0  0  0
    8.1504   -1.0569    0.4803 H   0  0  0  0  0
    8.0766   -0.7994   -2.0221 H   0  0  0  0  0
    6.5105   -1.5987   -2.0599 H   0  0  0  0  0
    9.1168   -2.8656   -1.0579 H   0  0  0  0  0
    8.3301   -3.1823   -2.6134 H   0  0  0  0  0
    7.5373   -3.6740   -1.1069 H   0  0  0  0  0
    8.0246    4.1273    0.0132 H   0  0  0  0  0
    7.9628    6.2969   -0.8577 H   0  0  0  0  0
    8.0191    8.7257   -0.7353 H   0  0  0  0  0
    4.0787    8.7407    1.0238 H   0  0  0  0  0
    4.0288    6.2881    0.9176 H   0  0  0  0  0
    5.6024   10.7869    1.1664 H   0  0  0  0  0
    7.0276   10.8469   -1.5764 H   0  0  0  0  0
    6.2278   14.0932    0.5903 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
BW-A1433

>  <PubChem CID>
6439089

>  <Formula>
C20H22N4O4

>  <Molecular Weight>
382.420000

>  <IUPAC Name>
(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)C=CC(=O)O

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+

>  <InChI Key>
UGCOFEOEBHUEHA-JXMROGBWSA-N

