
 BRN 0805832

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.6873    0.0620   -0.3199 C   0  0  0  0  0
    2.1084    0.0136    0.0163 N   0  0  0  0  0
    2.7158   -1.2816   -0.3472 C   0  0  0  0  0
    2.9297   -1.5141   -1.8598 C   0  0  0  0  0
    3.6754   -0.3991   -2.4786 N   0  0  0  0  0
    3.0813    0.9213   -2.1642 C   0  0  0  0  0
    2.8647    1.0971   -0.6459 C   0  0  0  0  0
    4.2595   -0.5530   -3.7233 C   0  0  0  0  0
    4.1591    0.3538   -4.6484 N   0  0  0  0  0
    4.7825    0.1466   -5.8871 C   0  0  0  0  0
    5.5326   -0.9958   -6.1685 C   0  0  0  0  0
    6.1514   -1.1827   -7.4084 C   0  0  0  0  0
    6.0111   -0.2001   -8.3831 C   0  0  0  0  0
    5.2656    0.9510   -8.1255 C   0  0  0  0  0
    4.6539    1.1211   -6.8792 C   0  0  0  0  0
    6.7627   -0.4030   -9.9168 Cl  0  0  0  0  0
    5.6549   -1.9920   -5.0986 C   0  0  0  0  0
    6.3210   -3.0117   -5.2314 O   0  0  0  0  0
    4.9826   -1.6992   -3.9406 N   0  0  0  0  0
    0.2534    1.0157    0.0005 H   0  0  0  0  0
    0.1433   -0.7227    0.2178 H   0  0  0  0  0
    0.4888   -0.0594   -1.3894 H   0  0  0  0  0
    2.1228   -2.1049    0.0701 H   0  0  0  0  0
    3.6929   -1.3411    0.1511 H   0  0  0  0  0
    3.4657   -2.4616   -1.9742 H   0  0  0  0  0
    1.9653   -1.6289   -2.3691 H   0  0  0  0  0
    3.7506    1.7238   -2.4977 H   0  0  0  0  0
    2.1326    1.0348   -2.7026 H   0  0  0  0  0
    3.8489    1.1566   -0.1622 H   0  0  0  0  0
    2.3835    2.0638   -0.4529 H   0  0  0  0  0
    6.7334   -2.0802   -7.6012 H   0  0  0  0  0
    5.1571    1.7196   -8.8865 H   0  0  0  0  0
    4.0746    2.0182   -6.6758 H   0  0  0  0  0
    5.1272   -2.3449   -3.1836 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 19  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 33  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 34  1  0  0  0
M  END

>  <Chemical Name>
BRN 0805832

>  <PubChem CID>
135570464

>  <Formula>
C13H15ClN4O

>  <Molecular Weight>
278.740000

>  <IUPAC Name>
6-chloro-2-(4-methylpiperazin-1-yl)-3H-quinazolin-4-one

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(C=C(C=C3)Cl)C(=O)N2

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(C=C(C=C3)Cl)C(=O)N2

>  <InChI Std. ID>
InChI=1S/C13H15ClN4O/c1-17-4-6-18(7-5-17)13-15-11-3-2-9(14)8-10(11)12(19)16-13/h2-3,8H,4-7H2,1H3,(H,15,16,19)

>  <InChI Key>
BNASSGFQLMOZKG-UHFFFAOYSA-N

