
 4-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-6-nitro-quinazoline

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.3044    1.3685    0.3831 C   0  0  0  0  0
   -1.1718    1.1494    0.7752 C   0  0  0  0  0
   -1.6614   -0.0973    0.1932 N   0  0  0  0  0
   -0.8512   -1.2893    0.4254 C   0  0  0  0  0
    0.6028   -1.0058    0.0334 C   0  0  0  0  0
    1.1420    0.1921    0.7144 N   0  0  0  0  0
    1.3464    0.0414    2.1767 C   0  0  0  0  0
    2.1775   -1.1682    2.5271 C   0  0  0  0  0
    3.4952   -1.3040    2.0337 C   0  0  0  0  0
    4.2090   -2.4467    2.3898 C   0  0  0  0  0
    3.6890   -3.3998    3.1735 C   0  0  0  0  0
    2.4005   -3.3173    3.6879 C   0  0  0  0  0
    1.6343   -2.1852    3.3599 C   0  0  0  0  0
    4.5878   -4.3678    3.3457 O   0  0  0  0  0
    5.7450   -4.0248    2.6391 C   0  0  0  0  0
    5.4504   -2.7907    2.0479 O   0  0  0  0  0
   -2.8083   -0.0799   -0.6842 C   0  0  0  0  0
   -3.0409    1.0583   -1.3974 N   0  0  0  0  0
   -4.0560    1.1688   -2.2863 C   0  0  0  0  0
   -4.8874    0.1253   -2.5023 N   0  0  0  0  0
   -4.7507   -1.0344   -1.8143 C   0  0  0  0  0
   -3.7154   -1.1814   -0.8551 C   0  0  0  0  0
   -3.6714   -2.3853   -0.1072 C   0  0  0  0  0
   -4.5777   -3.4333   -0.3573 C   0  0  0  0  0
   -5.5624   -3.2670   -1.3432 C   0  0  0  0  0
   -5.6538   -2.0735   -2.0530 C   0  0  0  0  0
   -4.4956   -4.6522    0.3866 N   0  0  0  0  0
   -5.2562   -5.5464    0.1683 O   0  0  0  0  0
   -3.5607   -4.8138    1.2996 O   0  0  0  0  0
    2.3304   -0.3988   -3.4755 Cl  0  0  0  0  0
    0.3547    1.5450   -0.7147 H   0  0  0  0  0
    0.7016    2.2829    0.8749 H   0  0  0  0  0
   -1.7740    2.0306    0.4689 H   0  0  0  0  0
   -1.2661    1.0879    1.8768 H   0  0  0  0  0
   -1.1464   -2.1422   -0.2145 H   0  0  0  0  0
   -0.9023   -1.5707    1.4984 H   0  0  0  0  0
    1.2329   -1.8995    0.2267 H   0  0  0  0  0
    0.6384   -0.8348   -1.0646 H   0  0  0  0  0
    0.3784   -0.0256    2.7098 H   0  0  0  0  0
    1.8713    0.9413    2.5642 H   0  0  0  0  0
    3.9393   -0.5491    1.3974 H   0  0  0  0  0
    1.9993   -4.0990    4.3195 H   0  0  0  0  0
    0.6266   -2.0985    3.7469 H   0  0  0  0  0
    6.6051   -3.9255    3.3344 H   0  0  0  0  0
    5.9594   -4.7861    1.8595 H   0  0  0  0  0
   -4.1958    2.0911   -2.8329 H   0  0  0  0  0
   -2.9658   -2.5291    0.6857 H   0  0  0  0  0
   -6.2725   -4.0571   -1.5516 H   0  0  0  0  0
   -6.4353   -1.9537   -2.7934 H   0  0  0  0  0
    2.8107   -0.0492   -2.2345 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 30 50  1  0  0  0
M  CHG  2  27   1  29  -1
M  END

>  <Chemical Name>
4-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-6-nitro-quinazoline

>  <PubChem CID>
24746832

>  <Formula>
C20H20ClN5O4

>  <Molecular Weight>
429.861000

>  <IUPAC Name>
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-nitroquinazoline;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=NC5=C4C=C(C=C5)[N+](=O)[O-].Cl

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=NC5=C4C=C(C=C5)[N+](=O)[O-].Cl

>  <InChI Std. ID>
InChI=1S/C20H19N5O4.ClH/c26-25(27)15-2-3-17-16(10-15)20(22-12-21-17)24-7-5-23(6-8-24)11-14-1-4-18-19(9-14)29-13-28-18;/h1-4,9-10,12H,5-8,11,13H2;1H

>  <InChI Key>
BONWQBKNEKBTQU-UHFFFAOYSA-N

