
 SMR000068198

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.0902    1.9809   -2.7653 C   0  0  0  0  0
    2.2713    2.4750   -2.2145 C   0  0  0  0  0
    2.9033    1.7835   -1.1794 C   0  0  0  0  0
    2.3532    0.5951   -0.6774 C   0  0  0  0  0
    1.1690    0.1034   -1.2460 C   0  0  0  0  0
    0.5414    0.7933   -2.2845 C   0  0  0  0  0
    3.0352   -0.1553    0.4442 C   0  0  0  0  0
    3.7630   -1.3274   -0.0339 N   0  0  0  0  0
    5.0923   -1.1911   -0.4222 C   0  0  0  0  0
    5.7292   -0.1417   -0.3528 O   0  0  0  0  0
    5.7464   -2.4029   -0.9529 C   0  0  0  0  0
    7.0716   -2.3381   -1.4074 C   0  0  0  0  0
    7.6832   -3.4725   -1.9391 C   0  0  0  0  0
    6.9718   -4.6668   -2.0241 C   0  0  0  0  0
    5.6515   -4.7326   -1.5696 C   0  0  0  0  0
    5.0388   -3.5995   -1.0193 C   0  0  0  0  0
    3.6569   -3.5855   -0.5103 C   0  0  0  0  0
    3.0632   -2.5140   -0.0679 N   0  0  0  0  0
    2.8157   -4.8653   -0.4957 C   0  0  0  0  0
    3.3027   -5.9435   -0.1947 O   0  0  0  0  0
    1.4938   -4.6521   -0.8161 N   0  0  0  0  0
    0.4969   -5.6942   -0.6642 C   0  0  0  0  0
    0.0923   -5.9570    0.7898 C   0  0  0  0  0
   -0.6239   -4.8035    1.3988 C   0  0  0  0  0
   -1.9164   -4.6124    1.8404 C   0  0  0  0  0
   -1.9746   -3.2882    2.3400 C   0  0  0  0  0
   -0.7169   -2.7590    2.1731 C   0  0  0  0  0
    0.1087   -3.6721    1.6043 O   0  0  0  0  0
    0.6014    2.5184   -3.5734 H   0  0  0  0  0
    2.7046    3.3969   -2.5937 H   0  0  0  0  0
    3.8339    2.1727   -0.7696 H   0  0  0  0  0
    0.7360   -0.8257   -0.8816 H   0  0  0  0  0
   -0.3745    0.4028   -2.7200 H   0  0  0  0  0
    2.2892   -0.4779    1.1813 H   0  0  0  0  0
    3.7261    0.5098    0.9769 H   0  0  0  0  0
    7.6261   -1.4034   -1.3519 H   0  0  0  0  0
    8.7112   -3.4226   -2.2908 H   0  0  0  0  0
    7.4444   -5.5527   -2.4434 H   0  0  0  0  0
    5.1303   -5.6820   -1.6562 H   0  0  0  0  0
    1.1897   -3.6846   -0.7323 H   0  0  0  0  0
    0.9054   -6.6158   -1.0949 H   0  0  0  0  0
   -0.3707   -5.3961   -1.2630 H   0  0  0  0  0
    0.9710   -6.1991    1.3986 H   0  0  0  0  0
   -0.5642   -6.8355    0.8153 H   0  0  0  0  0
   -2.7157   -5.3401    1.8137 H   0  0  0  0  0
   -2.8250   -2.7828    2.7752 H   0  0  0  0  0
   -0.2680   -1.8020    2.3993 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
SMR000068198

>  <PubChem CID>
2999721

>  <Formula>
C22H19N3O3

>  <Molecular Weight>
373.412000

>  <IUPAC Name>
3-benzyl-N-[2-(furan-2-yl)ethyl]-4-oxophthalazine-1-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)NCCC4=CC=CO4

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)NCCC4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C22H19N3O3/c26-21(23-13-12-17-9-6-14-28-17)20-18-10-4-5-11-19(18)22(27)25(24-20)15-16-7-2-1-3-8-16/h1-11,14H,12-13,15H2,(H,23,26)

>  <InChI Key>
ABVZLUVYUWOGNX-UHFFFAOYSA-N

