
 SMR000647258

 65 69  0  0  0  0  0  0  0  0999 V2000
    0.9434    2.6869   -0.6724 C   0  0  0  0  0
    2.4083    2.5192   -0.9220 C   0  0  0  0  0
    3.2167    3.5379   -1.2568 C   0  0  0  0  0
    4.6183    3.3286   -1.4908 C   0  0  0  0  0
    5.1337    2.1016   -1.3715 C   0  0  0  0  0
    4.3519    1.0090   -1.0183 N   0  0  0  0  0
    2.9925    1.1369   -0.7803 C   0  0  0  0  0
    2.2232    0.1463   -0.4494 N   0  0  0  0  0
    2.7456   -1.1197   -0.2936 C   0  0  0  0  0
    4.0619   -1.3512   -0.4938 C   0  0  0  0  0
    4.9485   -0.2322   -0.9128 C   0  0  0  0  0
    6.1417   -0.4441   -1.1431 O   0  0  0  0  0
    4.6366   -2.6658   -0.2984 C   0  0  0  0  0
    3.9214   -3.7332    0.0944 C   0  0  0  0  0
    2.4466   -3.4988    0.2961 C   0  0  0  0  0
    1.7512   -4.5382    0.6651 N   0  0  0  0  0
    1.9107   -2.2097    0.0862 N   0  0  0  0  0
    0.4515   -1.9908    0.1447 C   0  0  0  0  0
   -0.1869   -2.0983    1.4921 C   0  0  0  0  0
    0.2507   -1.9002    2.7858 C   0  0  0  0  0
   -0.8498   -2.1893    3.6297 C   0  0  0  0  0
   -1.8888   -2.5384    2.8001 C   0  0  0  0  0
   -1.4958   -2.4896    1.5021 O   0  0  0  0  0
    4.6816   -4.9972    0.3167 C   0  0  0  0  0
    5.8963   -5.0580    0.1313 O   0  0  0  0  0
    3.9697   -6.0746    0.7725 N   0  0  0  0  0
    4.6566   -7.2775    1.1922 C   0  0  0  0  0
    3.7291   -8.4330    1.5598 C   0  0  0  0  0
    2.8508   -8.9971    0.4646 C   0  0  0  0  0
    1.6952   -9.7090    0.8350 C   0  0  0  0  0
    0.8614  -10.2928   -0.1265 C   0  0  0  0  0
    1.1743  -10.1412   -1.4843 C   0  0  0  0  0
    2.3409   -9.4722   -1.8610 C   0  0  0  0  0
    3.1728   -8.9049   -0.8936 C   0  0  0  0  0
    0.3752  -10.7612   -2.4133 O   0  0  0  0  0
   -0.0536   -9.8868   -3.4535 C   0  0  0  0  0
   -0.2889  -10.9784    0.1726 O   0  0  0  0  0
   -0.3380  -11.5865    1.4574 C   0  0  0  0  0
    0.6351    3.7344   -0.7618 H   0  0  0  0  0
    0.6819    2.3527    0.3368 H   0  0  0  0  0
    0.3624    2.1079   -1.3973 H   0  0  0  0  0
    2.8375    4.5500   -1.3648 H   0  0  0  0  0
    5.2404    4.1747   -1.7642 H   0  0  0  0  0
    6.1920    1.9194   -1.5462 H   0  0  0  0  0
    5.7106   -2.7544   -0.4602 H   0  0  0  0  0
    0.7636   -4.3076    0.7960 H   0  0  0  0  0
   -0.0252   -2.7123   -0.5328 H   0  0  0  0  0
    0.1675   -1.0129   -0.2633 H   0  0  0  0  0
    1.2453   -1.5950    3.0813 H   0  0  0  0  0
   -0.8836   -2.1503    4.7096 H   0  0  0  0  0
   -2.9153   -2.8352    2.9677 H   0  0  0  0  0
    2.9697   -5.9382    0.9405 H   0  0  0  0  0
    5.2582   -7.0084    2.0691 H   0  0  0  0  0
    5.3679   -7.5683    0.4095 H   0  0  0  0  0
    3.0892   -8.1020    2.3881 H   0  0  0  0  0
    4.3460   -9.2580    1.9393 H   0  0  0  0  0
    1.4580   -9.7875    1.8917 H   0  0  0  0  0
    2.6354   -9.4089   -2.9036 H   0  0  0  0  0
    4.0751   -8.3984   -1.2270 H   0  0  0  0  0
   -0.7465  -10.4443   -4.0912 H   0  0  0  0  0
    0.7785   -9.5628   -4.0859 H   0  0  0  0  0
   -0.5881   -9.0219   -3.0459 H   0  0  0  0  0
   -0.4670  -10.8371    2.2449 H   0  0  0  0  0
    0.5486  -12.2032    1.6421 H   0  0  0  0  0
   -1.2130  -12.2430    1.4835 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 58  1  0  0  0
 34 59  1  0  0  0
 35 36  1  0  0  0
 36 60  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
 37 38  1  0  0  0
 38 63  1  0  0  0
 38 64  1  0  0  0
 38 65  1  0  0  0
M  END

>  <Chemical Name>
SMR000647258

>  <PubChem CID>
3265869

>  <Formula>
C28H27N5O5

>  <Molecular Weight>
513.554000

>  <IUPAC Name>
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)-2-imino-10-methyl-5-oxodipyrido[3,4-c:1',2'-f]pyrimidine-3-carboxamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)C(=O)NCCC5=CC(=C(C=C5)OC)OC

>  <Isomeric SMILES>
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)C(=O)NCCC5=CC(=C(C=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C28H27N5O5/c1-17-6-4-12-32-25(17)31-26-21(28(32)35)15-20(24(29)33(26)16-19-7-5-13-38-19)27(34)30-11-10-18-8-9-22(36-2)23(14-18)37-3/h4-9,12-15,29H,10-11,16H2,1-3H3,(H,30,34)

>  <InChI Key>
APKOQCUSZOFHDO-UHFFFAOYSA-N

