
 CHEMBL494093

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.2226    0.8567    0.4567 C   0  0  0  0  0
    1.4500   -0.2278   -0.1448 N   0  0  0  0  0
    0.9404    0.1464   -1.4861 C   0  0  0  0  0
    2.0040    0.1822   -2.6113 C   0  0  0  0  0
    2.7160   -1.1140   -2.6747 N   0  0  0  0  0
    3.3319   -1.4586   -1.3742 C   0  0  0  0  0
    2.2529   -1.4661   -0.2623 C   0  0  0  0  0
    3.6725   -1.1554   -3.7136 C   0  0  0  0  0
    4.2570   -0.0099   -4.1085 N   0  0  0  0  0
    5.1665   -0.0749   -5.0808 C   0  0  0  0  0
    5.5800   -1.1918   -5.6706 N   0  0  0  0  0
    4.9768   -2.3339   -5.2881 C   0  0  0  0  0
    3.9911   -2.3681   -4.3093 C   0  0  0  0  0
    3.3771   -3.6849   -3.9190 C   0  0  0  0  0
    3.3048   -4.6637   -5.0955 C   0  0  0  0  0
    4.6124   -4.7401   -5.8467 C   0  0  0  0  0
    4.9915   -5.9276   -6.4885 C   0  0  0  0  0
    6.1690   -5.9768   -7.2315 C   0  0  0  0  0
    6.9640   -4.8403   -7.3504 C   0  0  0  0  0
    6.5827   -3.6505   -6.7249 C   0  0  0  0  0
    5.4047   -3.5759   -5.9633 C   0  0  0  0  0
    5.7730    1.1051   -5.4632 N   0  0  0  0  0
    2.5484    0.5762    1.4647 H   0  0  0  0  0
    1.5991    1.7507    0.5704 H   0  0  0  0  0
    3.1101    1.1328   -0.1214 H   0  0  0  0  0
    0.4257    1.1140   -1.4358 H   0  0  0  0  0
    0.1696   -0.5856   -1.7623 H   0  0  0  0  0
    1.4940    0.3732   -3.5637 H   0  0  0  0  0
    2.6965    1.0130   -2.4242 H   0  0  0  0  0
    3.7873   -2.4550   -1.4079 H   0  0  0  0  0
    4.1261   -0.7437   -1.1216 H   0  0  0  0  0
    1.5572   -2.2912   -0.4654 H   0  0  0  0  0
    2.7202   -1.7042    0.7010 H   0  0  0  0  0
    2.3631   -3.5499   -3.5264 H   0  0  0  0  0
    3.9878   -4.1217   -3.1187 H   0  0  0  0  0
    2.5270   -4.3444   -5.8010 H   0  0  0  0  0
    3.0208   -5.6525   -4.7162 H   0  0  0  0  0
    4.3687   -6.8163   -6.4168 H   0  0  0  0  0
    6.4623   -6.8992   -7.7261 H   0  0  0  0  0
    7.8793   -4.8740   -7.9354 H   0  0  0  0  0
    7.2144   -2.7712   -6.8368 H   0  0  0  0  0
    5.7313    1.7669   -4.7019 H   0  0  0  0  0
    6.6820    0.9020   -5.8544 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL494093

>  <PubChem CID>
25128822

>  <Formula>
C17H21N5

>  <Molecular Weight>
295.390000

>  <IUPAC Name>
4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-2-amine

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC(=NC3=C2CCC4=CC=CC=C43)N

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC(=NC3=C2CCC4=CC=CC=C43)N

>  <InChI Std. ID>
InChI=1S/C17H21N5/c1-21-8-10-22(11-9-21)16-14-7-6-12-4-2-3-5-13(12)15(14)19-17(18)20-16/h2-5H,6-11H2,1H3,(H2,18,19,20)

>  <InChI Key>
CEUMRIVIGREJGB-UHFFFAOYSA-N

