
 AC1LCTPQ

 50 54  0  0  0  0  0  0  0  0999 V2000
    1.1914    0.0049   -1.0038 C   0  0  0  0  0
    2.6954    0.1965   -0.7924 C   0  0  0  0  0
    3.2160   -0.5279    0.4470 C   0  0  0  0  0
    2.5737   -0.0055    1.7261 C   0  0  0  0  0
    2.5450    1.4922    1.8448 C   0  0  0  0  0
    2.3539    2.1548    3.0127 C   0  0  0  0  0
    2.4051    3.5739    2.9896 N   0  0  0  0  0
    2.6297    4.2797    1.8019 C   0  0  0  0  0
    2.6115    5.5712    2.0484 N   0  0  0  0  0
    2.3685    5.6348    3.3823 C   0  0  0  0  0
    2.2348    4.4689    4.0093 N   0  0  0  0  0
    2.8283    3.6461    0.6153 N   0  0  0  0  0
    2.7883    2.3474    0.6263 C   0  0  0  0  0
    3.0697    1.6727   -0.7113 C   0  0  0  0  0
    2.0918    1.5031    4.2327 N   0  0  0  0  0
    2.8496    1.7886    5.4779 C   0  0  0  0  0
    1.9270    2.2318    6.6362 C   0  0  0  0  0
    0.8409    1.2361    6.8577 N   0  0  0  0  0
    0.0418    1.0778    5.6208 C   0  0  0  0  0
    0.9182    0.6192    4.4301 C   0  0  0  0  0
    1.1267    0.1285    7.6640 C   0  0  0  0  0
    0.6769   -1.1719    7.3759 C   0  0  0  0  0
    0.9685   -2.2649    8.2047 C   0  0  0  0  0
    1.7078   -2.0843    9.3652 C   0  0  0  0  0
    2.1387   -0.8085    9.7013 C   0  0  0  0  0
    1.8407    0.2767    8.8667 C   0  0  0  0  0
    0.9340   -1.0595   -1.0095 H   0  0  0  0  0
    0.8851    0.4267   -1.9671 H   0  0  0  0  0
    0.5946    0.4947   -0.2281 H   0  0  0  0  0
    3.1982   -0.2315   -1.6695 H   0  0  0  0  0
    4.3054   -0.4055    0.5093 H   0  0  0  0  0
    3.0297   -1.6052    0.3611 H   0  0  0  0  0
    3.1134   -0.4421    2.5755 H   0  0  0  0  0
    1.5460   -0.3834    1.7779 H   0  0  0  0  0
    2.2857    6.5713    3.9197 H   0  0  0  0  0
    2.5610    2.2364   -1.5031 H   0  0  0  0  0
    4.1477    1.7815   -0.8900 H   0  0  0  0  0
    3.6223    2.5468    5.3090 H   0  0  0  0  0
    3.3769    0.8701    5.7637 H   0  0  0  0  0
    2.5249    2.4273    7.5304 H   0  0  0  0  0
    1.4563    3.1894    6.3815 H   0  0  0  0  0
   -0.8154    0.4114    5.7647 H   0  0  0  0  0
   -0.3930    2.0560    5.3747 H   0  0  0  0  0
    1.2804   -0.4022    4.5899 H   0  0  0  0  0
    0.2885    0.6066    3.5327 H   0  0  0  0  0
    0.0890   -1.3838    6.4900 H   0  0  0  0  0
    0.6078   -3.2552    7.9386 H   0  0  0  0  0
    1.9310   -2.9281   10.0116 H   0  0  0  0  0
    2.6947   -0.6459   10.6206 H   0  0  0  0  0
    2.1543    1.2602    9.2044 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
AC1LCTPQ

>  <PubChem CID>
655877

>  <Formula>
C20H24N6

>  <Molecular Weight>
348.454000

>  <IUPAC Name>
6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCC2=C(N3C(=NC=N3)N=C2C1)N4CCN(CC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1CCC2=C(N3C(=NC=N3)N=C2C1)N4CCN(CC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C20H24N6/c1-15-7-8-17-18(13-15)23-20-21-14-22-26(20)19(17)25-11-9-24(10-12-25)16-5-3-2-4-6-16/h2-6,14-15H,7-13H2,1H3

>  <InChI Key>
ABTCYNYOITVVPR-UHFFFAOYSA-N

