
 RS-513815

 55 59  0  0  0  0  0  0  0  0999 V2000
    1.4285    0.8544    1.2817 C   0  0  0  0  0
   -0.0991    1.0230    1.2229 C   0  0  0  0  0
   -0.7475   -0.0512    0.4339 N   0  0  0  0  0
   -0.3503   -1.4061    0.8836 C   0  0  0  0  0
    1.1806   -1.5656    0.9997 C   0  0  0  0  0
    1.7812   -0.4800    1.8125 N   0  0  0  0  0
    2.8592   -0.6551    2.6807 C   0  0  0  0  0
    3.3551   -1.7472    3.2794 C   0  0  0  0  0
    4.5441   -1.6896    4.1721 C   0  0  0  0  0
    5.2180   -0.7388    4.5112 O   0  0  0  0  0
    4.7109   -2.9944    4.5340 O   0  0  0  0  0
    3.7142   -3.6923    3.9446 C   0  0  0  0  0
    2.8923   -3.0314    3.1915 N   0  0  0  0  0
    3.6905   -5.1578    4.1412 C   0  0  0  0  0
    3.0875   -5.8764    3.0906 C   0  0  0  0  0
    3.0198   -7.2623    3.1224 C   0  0  0  0  0
    3.5568   -7.9478    4.2047 C   0  0  0  0  0
    4.1507   -7.2626    5.2756 C   0  0  0  0  0
    4.6686   -8.0013    6.3515 C   0  0  0  0  0
    5.2468   -7.3681    7.4476 C   0  0  0  0  0
    5.3036   -5.9836    7.4861 C   0  0  0  0  0
    4.7939   -5.2326    6.4222 C   0  0  0  0  0
    4.2196   -5.8419    5.2755 C   0  0  0  0  0
   -2.0431    0.1182    0.0024 C   0  0  0  0  0
   -2.6587   -0.3047   -1.0531 N   0  0  0  0  0
   -2.0650   -1.0160   -2.1034 C   0  0  0  0  0
   -2.8825   -1.9192   -2.7948 C   0  0  0  0  0
   -2.4155   -2.6146   -3.9125 C   0  0  0  0  0
   -1.1119   -2.4129   -4.3557 C   0  0  0  0  0
   -0.2871   -1.5086   -3.6885 C   0  0  0  0  0
   -0.7677   -0.8041   -2.5785 C   0  0  0  0  0
   -2.8090    0.8285    0.8753 N   0  0  0  0  0
    1.8642    0.9693    0.2817 H   0  0  0  0  0
    1.8417    1.6487    1.9147 H   0  0  0  0  0
   -0.3212    1.9977    0.7721 H   0  0  0  0  0
   -0.4990    1.0211    2.2448 H   0  0  0  0  0
   -0.8090   -1.5978    1.8619 H   0  0  0  0  0
   -0.7281   -2.1679    0.1929 H   0  0  0  0  0
    1.3789   -2.5561    1.4130 H   0  0  0  0  0
    1.6326   -1.5401    0.0002 H   0  0  0  0  0
    3.3479    0.2944    2.9033 H   0  0  0  0  0
    2.6706   -5.3540    2.2306 H   0  0  0  0  0
    2.5541   -7.8063    2.3046 H   0  0  0  0  0
    3.4992   -9.0352    4.2100 H   0  0  0  0  0
    4.6224   -9.0890    6.3462 H   0  0  0  0  0
    5.6431   -7.9563    8.2710 H   0  0  0  0  0
    5.7425   -5.4804    8.3443 H   0  0  0  0  0
    4.8495   -4.1525    6.5222 H   0  0  0  0  0
   -3.9091   -2.0598   -2.4656 H   0  0  0  0  0
   -3.0758   -3.2970   -4.4405 H   0  0  0  0  0
   -0.7460   -2.9450   -5.2297 H   0  0  0  0  0
    0.7249   -1.3337   -4.0431 H   0  0  0  0  0
   -0.1263   -0.0716   -2.0992 H   0  0  0  0  0
   -2.7222    0.4898    1.8237 H   0  0  0  0  0
   -3.7759    0.7865    0.5682 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
 29 51  1  0  0  0
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 31 53  1  0  0  0
 32 54  1  0  0  0
 32 55  1  0  0  0
M  END

>  <Chemical Name>
RS-513815

>  <PubChem CID>
22629308

>  <Formula>
C25H23N5O2

>  <Molecular Weight>
425.492000

>  <IUPAC Name>
4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-phenylpiperazine-1-carboximidamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C=C2C(=O)OC(=N2)C3=CC=CC4=CC=CC=C43)C(=NC5=CC=CC=C5)N

>  <Isomeric SMILES>
C1CN(CCN1/C=C/2\C(=O)OC(=N2)C3=CC=CC4=CC=CC=C43)C(=NC5=CC=CC=C5)N

>  <InChI Std. ID>
InChI=1S/C25H23N5O2/c26-25(27-19-9-2-1-3-10-19)30-15-13-29(14-16-30)17-22-24(31)32-23(28-22)21-12-6-8-18-7-4-5-11-20(18)21/h1-12,17H,13-16H2,(H2,26,27)/b22-17+

>  <InChI Key>
ADANDPMLNDAKNZ-OQKWZONESA-N

