
 CHEMBL475331

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.7768    0.2235   -0.5391 C   0  0  0  0  0
    2.1354    0.0174   -0.0435 N   0  0  0  0  0
    2.6282   -1.3441   -0.3482 C   0  0  0  0  0
    2.9448   -1.6229   -1.8363 C   0  0  0  0  0
    3.8190   -0.5841   -2.3941 N   0  0  0  0  0
    3.4236    0.8030   -2.1156 C   0  0  0  0  0
    3.0826    0.9975   -0.6192 C   0  0  0  0  0
    4.2242   -0.8103   -3.7108 C   0  0  0  0  0
    4.7149    0.2196   -4.4176 N   0  0  0  0  0
    5.1534    0.0012   -5.6616 C   0  0  0  0  0
    5.6845    1.0603   -6.3895 C   0  0  0  0  0
    6.1680    0.8960   -7.6912 C   0  0  0  0  0
    6.1264   -0.3561   -8.2896 C   0  0  0  0  0
    5.5969   -1.4316   -7.5819 C   0  0  0  0  0
    5.1028   -1.2544   -6.2652 C   0  0  0  0  0
    4.5505   -2.2561   -5.4683 C   0  0  0  0  0
    4.1289   -2.0503   -4.2146 N   0  0  0  0  0
    4.4096   -3.5722   -5.9311 N   0  0  0  0  0
    0.4210    1.2227   -0.2651 H   0  0  0  0  0
    0.0901   -0.4902   -0.0706 H   0  0  0  0  0
    0.6872    0.1176   -1.6247 H   0  0  0  0  0
    1.9147   -2.0914    0.0207 H   0  0  0  0  0
    3.5456   -1.5018    0.2351 H   0  0  0  0  0
    3.4294   -2.6061   -1.8851 H   0  0  0  0  0
    2.0094   -1.6792   -2.4074 H   0  0  0  0  0
    4.2387    1.4982   -2.3535 H   0  0  0  0  0
    2.5563    1.0788   -2.7293 H   0  0  0  0  0
    4.0154    0.9326   -0.0428 H   0  0  0  0  0
    2.7098    2.0165   -0.4586 H   0  0  0  0  0
    5.7298    2.0434   -5.9255 H   0  0  0  0  0
    6.5824    1.7465   -8.2271 H   0  0  0  0  0
    6.5100   -0.4974   -9.2970 H   0  0  0  0  0
    5.5814   -2.4159   -8.0443 H   0  0  0  0  0
    3.9578   -4.0953   -5.1844 H   0  0  0  0  0
    3.8630   -3.5982   -6.7845 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 17  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 30  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL475331

>  <PubChem CID>
1403136

>  <Formula>
C13H17N5

>  <Molecular Weight>
243.314000

>  <IUPAC Name>
2-(4-methylpiperazin-1-yl)quinazolin-4-amine

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3C(=N2)N

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3C(=N2)N

>  <InChI Std. ID>
InChI=1S/C13H17N5/c1-17-6-8-18(9-7-17)13-15-11-5-3-2-4-10(11)12(14)16-13/h2-5H,6-9H2,1H3,(H2,14,15,16)

>  <InChI Key>
KJVGBWURWKYDCH-UHFFFAOYSA-N

