
 CHEMBL457014

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.0870    2.6386    2.0145 C   0  0  0  0  0
    2.6052    2.7191    1.9860 C   0  0  0  0  0
    3.1442    2.5219    0.5689 C   0  0  0  0  0
    4.6036    2.6136    0.5131 N   0  0  0  0  0
    5.2588    3.8333    0.3873 C   0  0  0  0  0
    6.6219    3.8762    0.3736 C   0  0  0  0  0
    7.4603    2.7275    0.4314 C   0  0  0  0  0
    8.6847    2.8119    0.4059 O   0  0  0  0  0
    6.7476    1.5312    0.4966 N   0  0  0  0  0
    5.3514    1.4294    0.6314 C   0  0  0  0  0
    4.8064    0.3393    0.8311 O   0  0  0  0  0
    7.5204    0.2951    0.4579 C   0  0  0  0  0
    8.0628   -0.1040    1.8304 C   0  0  0  0  0
    8.8748   -1.3875    1.7419 C   0  0  0  0  0
    7.0182    5.1806    0.2716 N   0  0  0  0  0
    5.9149    6.0096    0.1560 C   0  0  0  0  0
    4.8131    5.1655    0.2260 C   0  0  0  0  0
    3.5350    5.5645    0.1093 O   0  0  0  0  0
    6.0524    7.4636    0.0117 C   0  0  0  0  0
    5.1378    8.3377    0.6193 C   0  0  0  0  0
    5.2603    9.7246    0.4720 C   0  0  0  0  0
    6.3224   10.2489   -0.2732 C   0  0  0  0  0
    7.2556    9.3956   -0.8712 C   0  0  0  0  0
    7.1126    8.0106   -0.7309 C   0  0  0  0  0
    6.4607   11.7024   -0.4268 N   0  0  0  0  0
    7.4706   12.1268   -1.0057 O   0  0  0  0  0
    5.5577   12.4175    0.0297 O   0  0  0  0  0
    0.7181    2.7607    3.0376 H   0  0  0  0  0
    0.7376    1.6706    1.6409 H   0  0  0  0  0
    0.6421    3.4256    1.3970 H   0  0  0  0  0
    3.0216    1.9555    2.6537 H   0  0  0  0  0
    2.9218    3.6907    2.3823 H   0  0  0  0  0
    2.7080    3.2464   -0.1263 H   0  0  0  0  0
    2.8342    1.5364    0.2003 H   0  0  0  0  0
    8.3545    0.4270   -0.2425 H   0  0  0  0  0
    6.9003   -0.5141    0.0543 H   0  0  0  0  0
    7.2363   -0.2418    2.5369 H   0  0  0  0  0
    8.6959    0.6944    2.2344 H   0  0  0  0  0
    8.2575   -2.2178    1.3841 H   0  0  0  0  0
    9.2710   -1.6572    2.7256 H   0  0  0  0  0
    9.7205   -1.2700    1.0562 H   0  0  0  0  0
    7.9858    5.4775    0.2714 H   0  0  0  0  0
    3.4956    6.4661   -0.2506 H   0  0  0  0  0
    4.3277    7.9514    1.2359 H   0  0  0  0  0
    4.5297   10.3752    0.9494 H   0  0  0  0  0
    8.0902    9.7866   -1.4505 H   0  0  0  0  0
    7.8384    7.3668   -1.2244 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  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 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
M  CHG  2  25   1  27  -1
M  END

>  <Chemical Name>
CHEMBL457014

>  <PubChem CID>
44588515

>  <Formula>
C18H20N4O5

>  <Molecular Weight>
372.381000

>  <IUPAC Name>
7-hydroxy-6-(4-nitrophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=C2O)C3=CC=C(C=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=C2O)C3=CC=C(C=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H20N4O5/c1-3-9-20-15-14(17(24)21(10-4-2)18(20)25)19-13(16(15)23)11-5-7-12(8-6-11)22(26)27/h5-8,19,23H,3-4,9-10H2,1-2H3

>  <InChI Key>
AFHXIAFLVQWNGJ-UHFFFAOYSA-N

