
 Ko 1313

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.4963    1.5482    2.3484 C   0  0  0  0  0
    6.2938    0.6547    2.0390 C   0  0  0  0  0
    6.1985   -0.4580    3.0865 C   0  0  0  0  0
    5.0311    1.4016    2.0521 N   0  0  0  0  0
    4.9295    2.4087    0.9848 C   0  0  0  0  0
    3.4881    2.9578    0.9349 C   0  0  0  0  0
    3.3589    4.1801    0.0159 C   0  0  0  0  0
    3.8110    3.8366   -1.3004 O   0  0  0  0  0
    3.9727    4.8748   -2.1833 C   0  0  0  0  0
    3.3517    6.1220   -2.0492 C   0  0  0  0  0
    3.5685    7.1272   -2.9963 C   0  0  0  0  0
    4.4011    6.8954   -4.0877 C   0  0  0  0  0
    5.0115    5.6517   -4.2408 C   0  0  0  0  0
    4.7946    4.6373   -3.2970 C   0  0  0  0  0
    5.4363    3.3671   -3.4839 C   0  0  0  0  0
    5.9683    2.3497   -3.6523 N   0  0  0  0  0
    2.6010    1.9216    0.4816 O   0  0  0  0  0
    7.6844    2.2612    1.5394 H   0  0  0  0  0
    8.4051    0.9484    2.4688 H   0  0  0  0  0
    7.3461    2.1150    3.2743 H   0  0  0  0  0
    6.4369    0.1827    1.0592 H   0  0  0  0  0
    5.3546   -1.1257    2.8794 H   0  0  0  0  0
    6.0683   -0.0501    4.0957 H   0  0  0  0  0
    7.1082   -1.0684    3.0861 H   0  0  0  0  0
    4.2450    0.7539    1.9439 H   0  0  0  0  0
    5.1796    1.9457    0.0226 H   0  0  0  0  0
    5.6246    3.2317    1.1782 H   0  0  0  0  0
    3.1601    3.2452    1.9409 H   0  0  0  0  0
    3.9598    5.0026    0.4231 H   0  0  0  0  0
    2.3026    4.4693   -0.0354 H   0  0  0  0  0
    2.6805    6.3425   -1.2251 H   0  0  0  0  0
    3.0830    8.0944   -2.8814 H   0  0  0  0  0
    4.5703    7.6807   -4.8208 H   0  0  0  0  0
    5.6553    5.4757   -5.1009 H   0  0  0  0  0
    2.8353    1.7453   -0.4489 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6 17  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 15 16  3  0  0  0
 17 35  1  0  0  0
M  END

>  <Chemical Name>
Ko 1313

>  <PubChem CID>
38065

>  <Formula>
C13H18N2O2

>  <Molecular Weight>
234.299000

>  <IUPAC Name>
2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzonitrile

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=CC=C1C#N)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=CC=C1C#N)O

>  <InChI Std. ID>
InChI=1S/C13H18N2O2/c1-10(2)15-8-12(16)9-17-13-6-4-3-5-11(13)7-14/h3-6,10,12,15-16H,8-9H2,1-2H3

>  <InChI Key>
YTTFGUYTPJYRBQ-UHFFFAOYSA-N

