
 SDZ-64-412

 61 65  0  0  0  0  0  0  0  0999 V2000
    4.0147   11.1337   -3.3256 C   0  0  0  0  0
    4.4202   10.1295   -4.2527 O   0  0  0  0  0
    4.3310    8.8371   -3.7946 C   0  0  0  0  0
    4.4940    8.5039   -2.4469 C   0  0  0  0  0
    4.3704    7.1791   -2.0164 C   0  0  0  0  0
    4.1206    6.1801   -2.9646 C   0  0  0  0  0
    4.0104    6.4826   -4.3324 C   0  0  0  0  0
    4.0901    7.8224   -4.7436 C   0  0  0  0  0
    3.9954    8.1393   -6.0758 O   0  0  0  0  0
    2.8145    8.8778   -6.3879 C   0  0  0  0  0
    3.7750    5.3792   -5.1079 O   0  0  0  0  0
    4.1994    5.4382   -6.4638 C   0  0  0  0  0
    4.4607    6.8587   -0.5439 C   0  0  0  0  0
    3.0964    6.7920    0.1553 C   0  0  0  0  0
    2.3252    8.0940    0.1829 C   0  0  0  0  0
    1.3934    8.3826   -0.8246 C   0  0  0  0  0
    0.6371    9.5564   -0.7829 C   0  0  0  0  0
    0.7946   10.4596    0.2728 C   0  0  0  0  0
    1.7495   10.1948    1.2618 C   0  0  0  0  0
    2.5129    9.0225    1.2150 C   0  0  0  0  0
   -0.0764   11.6422    0.3708 C   0  0  0  0  0
    0.3161   12.8156   -0.1634 C   0  0  0  0  0
   -0.5777   13.9878   -0.0599 C   0  0  0  0  0
   -0.2116   15.2223   -0.6054 C   0  0  0  0  0
   -1.0710   16.3222   -0.4965 C   0  0  0  0  0
   -2.3006   16.2009    0.1562 C   0  0  0  0  0
   -2.6823   14.9773    0.7036 C   0  0  0  0  0
   -1.8236   13.8823    0.5920 C   0  0  0  0  0
   -2.1842   12.5617    1.1503 C   0  0  0  0  0
   -3.3152   12.3196    1.7644 N   0  0  0  0  0
   -3.2053   10.8832    2.1573 C   0  0  0  0  0
   -1.9039   10.3251    1.5586 C   0  0  0  0  0
   -1.2962   11.5177    1.0173 N   0  0  0  0  0
    3.7487   12.0285   -3.8964 H   0  0  0  0  0
    4.8439   11.3913   -2.6598 H   0  0  0  0  0
    3.1289   10.8375   -2.7511 H   0  0  0  0  0
    4.7069    9.2713   -1.7080 H   0  0  0  0  0
    4.0224    5.1432   -2.6488 H   0  0  0  0  0
    3.0713    9.6071   -7.1623 H   0  0  0  0  0
    2.3722    9.4141   -5.5420 H   0  0  0  0  0
    2.0667    8.1925   -6.7980 H   0  0  0  0  0
    5.1965    5.8793   -6.5664 H   0  0  0  0  0
    3.4595    5.9587   -7.0781 H   0  0  0  0  0
    4.2574    4.4099   -6.8351 H   0  0  0  0  0
    5.1068    7.5930   -0.0456 H   0  0  0  0  0
    4.9682    5.8921   -0.4273 H   0  0  0  0  0
    3.2500    6.4606    1.1908 H   0  0  0  0  0
    2.4729    6.0166   -0.3087 H   0  0  0  0  0
    1.2433    7.6856   -1.6475 H   0  0  0  0  0
   -0.0950    9.7485   -1.5641 H   0  0  0  0  0
    1.8822   10.8877    2.0901 H   0  0  0  0  0
    3.2342    8.8289    2.0061 H   0  0  0  0  0
    1.2662   12.9300   -0.6727 H   0  0  0  0  0
    0.7389   15.3429   -1.1185 H   0  0  0  0  0
   -0.7805   17.2798   -0.9228 H   0  0  0  0  0
   -2.9622   17.0599    0.2378 H   0  0  0  0  0
   -3.6379   14.8757    1.2115 H   0  0  0  0  0
   -3.1923   10.8122    3.2504 H   0  0  0  0  0
   -4.0755   10.3302    1.7888 H   0  0  0  0  0
   -1.2888    9.8499    2.3292 H   0  0  0  0  0
   -2.1260    9.5977    0.7704 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 33  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 29 33  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
SDZ-64-412

>  <PubChem CID>
159547

>  <Formula>
C28H28N2O3

>  <Molecular Weight>
440.543000

>  <IUPAC Name>
5-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-2,3-dihydroimidazo[2,1-a]isoquinoline

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)CCC2=CC=C(C=C2)C3=CC4=CC=CC=C4C5=NCCN35

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)CCC2=CC=C(C=C2)C3=CC4=CC=CC=C4C5=NCCN35

>  <InChI Std. ID>
InChI=1S/C28H28N2O3/c1-31-25-16-20(17-26(32-2)27(25)33-3)9-8-19-10-12-21(13-11-19)24-18-22-6-4-5-7-23(22)28-29-14-15-30(24)28/h4-7,10-13,16-18H,8-9,14-15H2,1-3H3

>  <InChI Key>
FKRBSORUVOGNEK-UHFFFAOYSA-N

