
 SCHEMBL604437

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.7443    1.6519    0.7234 C   0  0  0  0  0
    1.9376    0.6192   -0.3796 C   0  0  0  0  0
    3.1060    1.0016   -1.2786 C   0  0  0  0  0
    4.4014    1.2494   -0.5121 C   0  0  0  0  0
    4.2564    2.0415    0.8062 C   0  0  0  0  0
    2.9832    1.7274    1.6040 C   0  0  0  0  0
    5.4522    1.5041    1.5040 C   0  0  0  0  0
    5.8258    0.3752    0.9138 C   0  0  0  0  0
    5.0619   -0.0044   -0.1853 O   0  0  0  0  0
    6.9697   -0.4464    1.3616 C   0  0  0  0  0
    7.3942   -0.1112    2.8088 C   0  0  0  0  0
    7.1373    1.2972    3.3074 C   0  0  0  0  0
    6.1648    2.0601    2.6401 C   0  0  0  0  0
    5.8104    3.3110    2.9605 N   0  0  0  0  0
    6.4319    3.8184    4.0064 C   0  0  0  0  0
    7.3606    3.1829    4.7156 N   0  0  0  0  0
    7.7165    1.9080    4.4218 C   0  0  0  0  0
    8.6037    1.3366    5.3391 N   0  0  0  0  0
    9.4077    2.3345    6.0963 C   0  0  0  0  0
   10.1311    1.7270    7.3163 C   0  0  0  0  0
   10.9165    0.5232    6.9992 N   0  0  0  0  0
    9.9855   -0.4618    6.4299 C   0  0  0  0  0
    9.2483    0.0300    5.1630 C   0  0  0  0  0
    6.1348    5.1198    4.3585 N   0  0  0  0  0
    1.5346    2.6357    0.2868 H   0  0  0  0  0
    0.8767    1.3791    1.3347 H   0  0  0  0  0
    1.0236    0.5471   -0.9799 H   0  0  0  0  0
    2.1124   -0.3703    0.0596 H   0  0  0  0  0
    2.8381    1.9176   -1.8202 H   0  0  0  0  0
    3.2556    0.2128   -2.0249 H   0  0  0  0  0
    5.0890    1.7819   -1.1878 H   0  0  0  0  0
    4.3175    3.1148    0.5945 H   0  0  0  0  0
    3.0824    0.7740    2.1414 H   0  0  0  0  0
    2.8382    2.4935    2.3759 H   0  0  0  0  0
    7.8118   -0.2604    0.6830 H   0  0  0  0  0
    6.7364   -1.5149    1.2921 H   0  0  0  0  0
    6.8697   -0.8004    3.4827 H   0  0  0  0  0
    8.4629   -0.3327    2.8391 H   0  0  0  0  0
    8.7884    3.1461    6.4970 H   0  0  0  0  0
   10.1510    2.7766    5.4198 H   0  0  0  0  0
   10.8029    2.4795    7.7444 H   0  0  0  0  0
    9.3990    1.4853    8.0974 H   0  0  0  0  0
   11.6019    0.7700    6.2852 H   0  0  0  0  0
   10.5454   -1.3715    6.1846 H   0  0  0  0  0
    9.2522   -0.7484    7.1948 H   0  0  0  0  0
    9.9696    0.0864    4.3393 H   0  0  0  0  0
    8.5046   -0.7420    4.9548 H   0  0  0  0  0
    5.7841    5.6151    3.5519 H   0  0  0  0  0
    6.9209    5.5228    4.8481 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL604437

>  <PubChem CID>
25109291

>  <Formula>
C18H25N5O

>  <Molecular Weight>
327.432000

>  <IUPAC Name>
(7aS,11aS)-4-piperazin-1-yl-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-2-amine

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC2C(C1)C3=C(O2)CCC4=C3N=C(N=C4N5CCNCC5)N

>  <Isomeric SMILES>
C1CC[C@H]2[C@@H](C1)C3=C(O2)CCC4=C3N=C(N=C4N5CCNCC5)N

>  <InChI Std. ID>
InChI=1S/C18H25N5O/c19-18-21-16-12(17(22-18)23-9-7-20-8-10-23)5-6-14-15(16)11-3-1-2-4-13(11)24-14/h11,13,20H,1-10H2,(H2,19,21,22)/t11-,13+/m1/s1

>  <InChI Key>
DJKJVWJQAVGLHJ-YPMHNXCESA-N

