
 Sch 58261

 41 45  0  0  0  0  0  0  0  0999 V2000
   -1.3905   -1.0148   -0.9137 C   0  0  0  0  0
   -0.7090   -2.2290   -0.9778 C   0  0  0  0  0
    0.6731   -2.2460   -1.1711 C   0  0  0  0  0
    1.3846   -1.0465   -1.3066 C   0  0  0  0  0
    0.6915    0.1693   -1.2349 C   0  0  0  0  0
   -0.6906    0.1836   -1.0414 C   0  0  0  0  0
    2.8819   -1.0634   -1.4913 C   0  0  0  0  0
    3.6094   -1.0319   -0.1518 C   0  0  0  0  0
    5.0485   -1.0425   -0.3275 N   0  0  0  0  0
    5.8697    0.0485   -0.4546 C   0  0  0  0  0
    7.1309   -0.4906   -0.5914 C   0  0  0  0  0
    7.0006   -1.8706   -0.5410 C   0  0  0  0  0
    5.7168   -2.2268   -0.3833 N   0  0  0  0  0
    8.1998    0.4869   -0.7389 C   0  0  0  0  0
    9.4967    0.3880   -0.8661 N   0  0  0  0  0
    9.8849    1.7192   -0.9250 C   0  0  0  0  0
    8.8842    2.6171   -0.8350 N   0  0  0  0  0
    7.8171    1.7981   -0.7366 N   0  0  0  0  0
    6.4680    2.2326   -0.5980 C   0  0  0  0  0
    5.4869    1.3646   -0.4469 N   0  0  0  0  0
    6.2221    3.5834   -0.6109 N   0  0  0  0  0
   11.3156    2.1243   -1.0682 C   0  0  0  0  0
   12.3916    1.2606   -1.1626 C   0  0  0  0  0
   13.5522    2.0628   -1.2848 C   0  0  0  0  0
   13.1178    3.3660   -1.2576 C   0  0  0  0  0
   11.7677    3.4157   -1.1261 O   0  0  0  0  0
   -2.4669   -1.0031   -0.7642 H   0  0  0  0  0
   -1.2544   -3.1640   -0.8774 H   0  0  0  0  0
    1.1909   -3.2018   -1.2167 H   0  0  0  0  0
    1.2239    1.1131   -1.3313 H   0  0  0  0  0
   -1.2220    1.1301   -0.9907 H   0  0  0  0  0
    3.1820   -0.2094   -2.1124 H   0  0  0  0  0
    3.1696   -1.9553   -2.0632 H   0  0  0  0  0
    3.3474   -1.8991    0.4664 H   0  0  0  0  0
    3.3502   -0.1357    0.4240 H   0  0  0  0  0
    7.7605   -2.6378   -0.6112 H   0  0  0  0  0
    7.0268    4.1803   -0.4264 H   0  0  0  0  0
    5.3559    3.8685   -0.1714 H   0  0  0  0  0
   12.3357    0.1807   -1.1446 H   0  0  0  0  0
   14.5771    1.7327   -1.3814 H   0  0  0  0  0
   13.6154    4.3244   -1.3178 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 20  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 26  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
Sch 58261

>  <PubChem CID>
176408

>  <Formula>
C18H15N7O

>  <Molecular Weight>
345.366000

>  <IUPAC Name>


>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)

>  <InChI Key>
UTLPKQYUXOEJIL-UHFFFAOYSA-N

