
 SMR000047809

 60 64  0  0  0  0  0  0  0  0999 V2000
   13.0455    9.3674   -1.0065 C   0  0  0  0  0
   12.4732    8.5426    0.0028 O   0  0  0  0  0
   11.2161    8.0573   -0.2515 C   0  0  0  0  0
   10.7031    7.6683   -1.4985 C   0  0  0  0  0
    9.3772    7.2187   -1.5730 C   0  0  0  0  0
    8.5612    7.1531   -0.4305 C   0  0  0  0  0
    9.1011    7.5045    0.8083 C   0  0  0  0  0
   10.4193    7.9480    0.8940 C   0  0  0  0  0
    7.1275    6.6941   -0.5507 C   0  0  0  0  0
    6.0898    7.7471   -0.1330 C   0  0  0  0  0
    6.1515    9.0239   -0.8295 N   0  0  0  0  0
    5.7019   10.2786   -0.1492 C   0  0  0  0  0
    5.4892   11.1519   -1.3249 C   0  0  0  0  0
    5.8528   10.4907   -2.4609 C   0  0  0  0  0
    6.2282    9.1487   -2.2253 C   0  0  0  0  0
    6.4821    8.3027   -3.0601 O   0  0  0  0  0
    5.6697   11.3160   -3.5006 N   0  0  0  0  0
    5.1430   12.5014   -3.1036 N   0  0  0  0  0
    4.9395   12.3703   -1.7645 C   0  0  0  0  0
    4.2011   13.4048   -1.0316 C   0  0  0  0  0
    3.4543   13.0780    0.1107 C   0  0  0  0  0
    2.6994   14.0511    0.7771 C   0  0  0  0  0
    2.6794   15.3643    0.3112 C   0  0  0  0  0
    3.4084   15.7070   -0.8244 C   0  0  0  0  0
    4.1501   14.7334   -1.4920 C   0  0  0  0  0
    4.7970   15.1429   -2.6304 O   0  0  0  0  0
    6.7866   10.9283    0.6853 C   0  0  0  0  0
    8.1468   10.8785    0.3203 C   0  0  0  0  0
    9.1151   11.4965    1.1082 C   0  0  0  0  0
    8.7632   12.1889    2.2564 C   0  0  0  0  0
    7.4246   12.2525    2.6339 C   0  0  0  0  0
    6.4444   11.6249    1.8579 C   0  0  0  0  0
   10.4373   11.4378    0.7811 O   0  0  0  0  0
   11.5484    7.6948   -2.5753 O   0  0  0  0  0
   10.9556    7.7139   -3.8679 C   0  0  0  0  0
   12.3048   10.0247   -1.4759 H   0  0  0  0  0
   13.5685    8.7605   -1.7507 H   0  0  0  0  0
   13.7917   10.0076   -0.5256 H   0  0  0  0  0
    8.9509    6.8991   -2.5203 H   0  0  0  0  0
    8.5029    7.4510    1.7146 H   0  0  0  0  0
   10.8253    8.2391    1.8606 H   0  0  0  0  0
    7.0011    5.8024    0.0772 H   0  0  0  0  0
    6.9231    6.3558   -1.5731 H   0  0  0  0  0
    6.1867    7.9485    0.9402 H   0  0  0  0  0
    5.0842    7.3424   -0.2983 H   0  0  0  0  0
    4.7815   10.0694    0.4046 H   0  0  0  0  0
    5.8446   11.1535   -4.4882 H   0  0  0  0  0
    3.4140   12.0591    0.4808 H   0  0  0  0  0
    2.1123   13.7807    1.6514 H   0  0  0  0  0
    2.0850   16.1181    0.8210 H   0  0  0  0  0
    3.3857   16.7240   -1.2059 H   0  0  0  0  0
    5.0937   14.3207   -3.0831 H   0  0  0  0  0
    8.4489   10.3565   -0.5836 H   0  0  0  0  0
    9.5299   12.6727    2.8548 H   0  0  0  0  0
    7.1452   12.7955    3.5331 H   0  0  0  0  0
    5.4078   11.6952    2.1788 H   0  0  0  0  0
   10.5530   10.7465    0.1067 H   0  0  0  0  0
   11.7559    7.8809   -4.5955 H   0  0  0  0  0
   10.2413    8.5388   -3.9614 H   0  0  0  0  0
   10.4896    6.7533   -4.1072 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 46  1  0  0  0
 13 19  1  0  0  0
 13 14  2  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
 33 57  1  0  0  0
 34 35  1  0  0  0
 35 58  1  0  0  0
 35 59  1  0  0  0
 35 60  1  0  0  0
M  END

>  <Chemical Name>
SMR000047809

>  <PubChem CID>
666598

>  <Formula>
C27H25N3O5

>  <Molecular Weight>
471.513000

>  <IUPAC Name>
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CCN2C(C3=C(C2=O)NN=C3C4=CC=CC=C4O)C5=CC(=CC=C5)O)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CCN2C(C3=C(C2=O)NN=C3C4=CC=CC=C4O)C5=CC(=CC=C5)O)OC

>  <InChI Std. ID>
InChI=1S/C27H25N3O5/c1-34-21-11-10-16(14-22(21)35-2)12-13-30-26(17-6-5-7-18(31)15-17)23-24(28-29-25(23)27(30)33)19-8-3-4-9-20(19)32/h3-11,14-15,26,31-32H,12-13H2,1-2H3,(H,28,29)

>  <InChI Key>
BNFLLENUFLBETF-UHFFFAOYSA-N

