
 BDBM50091370

 48 49  0  0  0  0  0  0  0  0999 V2000
    0.7717    0.6613    0.2060 C   0  0  0  0  0
    2.2880    0.5914    0.2814 C   0  0  0  0  0
    2.9249    1.9734    0.1275 C   0  0  0  0  0
    4.4508    1.8796    0.1681 C   0  0  0  0  0
    5.1101    3.2535   -0.0144 C   0  0  0  0  0
    6.6512    3.1757   -0.0051 C   0  0  0  0  0
    7.1917    2.3529   -1.1647 C   0  0  0  0  0
    7.0176    2.7581   -2.5001 C   0  0  0  0  0
    7.4217    1.9342   -3.5512 C   0  0  0  0  0
    7.9785    0.6887   -3.2787 C   0  0  0  0  0
    8.2196    0.2959   -1.9649 C   0  0  0  0  0
    7.8221    1.1219   -0.9117 C   0  0  0  0  0
    8.3176   -0.1073   -4.3386 O   0  0  0  0  0
    7.5058   -1.2893   -4.4098 C   0  0  0  0  0
    6.2059   -1.0052   -5.1630 C   0  0  0  0  0
    5.3257   -2.2498   -5.2481 C   0  0  0  0  0
    4.0621   -1.9740   -5.9819 C   0  0  0  0  0
    3.7215   -2.1018   -7.3116 C   0  0  0  0  0
    2.4227   -1.7201   -7.5241 N   0  0  0  0  0
    1.9686   -1.3615   -6.3450 C   0  0  0  0  0
    2.9239   -1.4981   -5.3786 N   0  0  0  0  0
    7.2119    4.5723   -0.0407 N   0  0  0  0  0
    7.7831    4.8766    1.0133 O   0  0  0  0  0
    0.3410   -0.3380    0.3247 H   0  0  0  0  0
    0.4456    1.0585   -0.7601 H   0  0  0  0  0
    0.3683    1.3018    0.9965 H   0  0  0  0  0
    2.6545   -0.0777   -0.5060 H   0  0  0  0  0
    2.5821    0.1520    1.2420 H   0  0  0  0  0
    2.5725    2.6351    0.9277 H   0  0  0  0  0
    2.6100    2.4179   -0.8243 H   0  0  0  0  0
    4.7785    1.1949   -0.6222 H   0  0  0  0  0
    4.7689    1.4465    1.1242 H   0  0  0  0  0
    4.7744    3.9143    0.7965 H   0  0  0  0  0
    4.7514    3.7091   -0.9470 H   0  0  0  0  0
    6.9743    2.7268    0.9440 H   0  0  0  0  0
    6.5531    3.7144   -2.7332 H   0  0  0  0  0
    7.2770    2.2514   -4.5804 H   0  0  0  0  0
    8.7085   -0.6509   -1.7551 H   0  0  0  0  0
    7.9932    0.7880    0.1098 H   0  0  0  0  0
    7.3057   -1.7171   -3.4197 H   0  0  0  0  0
    8.0889   -2.0360   -4.9606 H   0  0  0  0  0
    6.4438   -0.6293   -6.1664 H   0  0  0  0  0
    5.6555   -0.1947   -4.6689 H   0  0  0  0  0
    5.0924   -2.6111   -4.2383 H   0  0  0  0  0
    5.8702   -3.0566   -5.7533 H   0  0  0  0  0
    4.3434   -2.4473   -8.1276 H   0  0  0  0  0
    0.9722   -1.0001   -6.1329 H   0  0  0  0  0
    2.8057   -1.2817   -4.3985 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 22  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
M  END

>  <Chemical Name>
BDBM50091370

>  <PubChem CID>
91931409

>  <Formula>
C18H25N3O2

>  <Molecular Weight>
315.417000

>  <IUPAC Name>
5-[3-[4-(1-nitrosohexyl)phenoxy]propyl]-1H-imidazole

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(C1=CC=C(C=C1)OCCCC2=CN=CN2)N=O

>  <Isomeric SMILES>
CCCCCC(C1=CC=C(C=C1)OCCCC2=CN=CN2)N=O

>  <InChI Std. ID>
InChI=1S/C18H25N3O2/c1-2-3-4-7-18(21-22)15-8-10-17(11-9-15)23-12-5-6-16-13-19-14-20-16/h8-11,13-14,18H,2-7,12H2,1H3,(H,19,20)

>  <InChI Key>
BPMCQKYRBFYLDU-UHFFFAOYSA-N

