
 CHEMBL1926745

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.0793   -5.2633   -0.5643 C   0  0  0  0  0
   -0.0551   -4.3621   -1.0531 C   0  0  0  0  0
    0.0482   -3.1630   -0.1193 C   0  0  0  0  0
   -1.2601   -2.3918    0.0877 C   0  0  0  0  0
   -2.1141   -2.2915   -0.7891 O   0  0  0  0  0
   -1.3128   -1.7027    1.3038 N   0  0  0  0  0
   -0.1323   -1.6534    2.1815 C   0  0  0  0  0
    0.5796   -3.0088    2.2868 C   0  0  0  0  0
    1.2342   -3.3453    3.2689 O   0  0  0  0  0
    0.5025   -3.7509    1.1314 N   0  0  0  0  0
    1.0691   -5.0692    0.9484 C   0  0  0  0  0
   -2.4377   -0.8255    1.6010 C   0  0  0  0  0
   -3.4334   -1.4989    2.5445 C   0  0  0  0  0
   -4.6251   -0.5844    2.8284 C   0  0  0  0  0
   -5.6305   -1.2495    3.7702 C   0  0  0  0  0
   -6.7713   -0.3586    3.9571 N   0  0  0  0  0
   -7.7705   -0.9318    4.8699 C   0  0  0  0  0
   -8.9523    0.0333    5.1177 C   0  0  0  0  0
   -9.6749    0.4007    3.8209 C   0  0  0  0  0
  -10.8708    1.2776    4.1568 C   0  0  0  0  0
  -10.4677    2.3668    5.1070 C   0  0  0  0  0
  -11.2781    3.5008    5.2570 C   0  0  0  0  0
  -10.9109    4.5202    6.1365 C   0  0  0  0  0
   -9.7359    4.4116    6.8775 C   0  0  0  0  0
   -8.9308    3.2809    6.7420 C   0  0  0  0  0
   -9.2996    2.2569    5.8691 C   0  0  0  0  0
   -8.4371    1.1962    5.7928 O   0  0  0  0  0
    0.9508   -6.3092   -0.8559 H   0  0  0  0  0
    2.0317   -4.9089   -0.9773 H   0  0  0  0  0
   -1.0177   -4.8748   -0.9349 H   0  0  0  0  0
    0.0530   -4.0843   -2.1058 H   0  0  0  0  0
    0.8169   -2.4600   -0.4639 H   0  0  0  0  0
   -0.4568   -1.3671    3.1868 H   0  0  0  0  0
    0.5643   -0.9073    1.7867 H   0  0  0  0  0
    0.4074   -5.7884    1.4426 H   0  0  0  0  0
    2.0657   -5.1351    1.3943 H   0  0  0  0  0
   -2.9454   -0.5527    0.6690 H   0  0  0  0  0
   -2.0475    0.1015    2.0372 H   0  0  0  0  0
   -2.9355   -1.7638    3.4853 H   0  0  0  0  0
   -3.7844   -2.4381    2.0989 H   0  0  0  0  0
   -5.1181   -0.3273    1.8820 H   0  0  0  0  0
   -4.2673    0.3544    3.2705 H   0  0  0  0  0
   -5.1481   -1.4652    4.7309 H   0  0  0  0  0
   -5.9659   -2.1984    3.3355 H   0  0  0  0  0
   -6.4663    0.5383    4.3425 H   0  0  0  0  0
   -7.2926   -1.1500    5.8331 H   0  0  0  0  0
   -8.1550   -1.8710    4.4555 H   0  0  0  0  0
   -9.6477   -0.4684    5.8049 H   0  0  0  0  0
  -10.0054   -0.4949    3.2835 H   0  0  0  0  0
   -9.0046    0.9622    3.1575 H   0  0  0  0  0
  -11.6581    0.6753    4.6260 H   0  0  0  0  0
  -11.2774    1.7042    3.2326 H   0  0  0  0  0
  -12.1952    3.5992    4.6806 H   0  0  0  0  0
  -11.5398    5.4007    6.2403 H   0  0  0  0  0
   -9.4460    5.2061    7.5596 H   0  0  0  0  0
   -8.0146    3.1951    7.3195 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1926745

>  <PubChem CID>
56850658

>  <Formula>
C21H29N3O3

>  <Molecular Weight>
371.481000

>  <IUPAC Name>
2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2C(=O)N(CC(=O)N2C1)CCCCNCC3CCC4=CC=CC=C4O3

>  <Isomeric SMILES>
C1CC2C(=O)N(CC(=O)N2C1)CCCCNCC3CCC4=CC=CC=C4O3

>  <InChI Std. ID>
InChI=1S/C21H29N3O3/c25-20-15-23(21(26)18-7-5-13-24(18)20)12-4-3-11-22-14-17-10-9-16-6-1-2-8-19(16)27-17/h1-2,6,8,17-18,22H,3-5,7,9-15H2

>  <InChI Key>
DSCQYJWJCPNZPX-UHFFFAOYSA-N

