
 AC1OYVT5

 37 38  0  0  0  0  0  0  0  0999 V2000
   -1.0806   -0.0017   -2.6652 C   0  0  0  0  0
    0.1587    0.1679   -3.2781 C   0  0  0  0  0
    1.3229    0.1600   -2.5102 C   0  0  0  0  0
    1.2591   -0.0264   -1.1218 C   0  0  0  0  0
    0.0080   -0.1957   -0.5148 C   0  0  0  0  0
   -1.1564   -0.1803   -1.2845 C   0  0  0  0  0
    2.5285   -0.0819   -0.3032 C   0  0  0  0  0
    3.0035   -1.5117    0.0049 C   0  0  0  0  0
    3.4272   -2.2547   -1.2843 C   0  0  0  0  0
    4.5926   -2.2832   -1.6773 O   0  0  0  0  0
    2.4007   -2.8945   -1.9408 N   0  0  0  0  0
    2.6109   -3.6720   -3.1459 C   0  0  0  0  0
    3.1801   -5.0696   -2.8728 C   0  0  0  0  0
    2.2280   -5.9462   -2.1287 C   0  0  0  0  0
    1.7756   -5.9204   -0.8262 C   0  0  0  0  0
    0.8968   -6.9441   -0.5908 N   0  0  0  0  0
    0.8282   -7.6084   -1.7203 C   0  0  0  0  0
    1.6170   -7.0444   -2.6823 N   0  0  0  0  0
    4.1603   -1.4706    0.9335 N   0  0  0  0  0
   -1.9884    0.0113   -3.2630 H   0  0  0  0  0
    0.2202    0.3084   -4.3542 H   0  0  0  0  0
    2.2846    0.2871   -3.0042 H   0  0  0  0  0
   -0.0690   -0.3337    0.5618 H   0  0  0  0  0
   -2.1253   -0.3031   -0.8069 H   0  0  0  0  0
    2.3505    0.4600    0.6362 H   0  0  0  0  0
    3.3176    0.4781   -0.8230 H   0  0  0  0  0
    2.2079   -2.0856    0.4947 H   0  0  0  0  0
    1.4546   -2.8138   -1.5838 H   0  0  0  0  0
    3.3009   -3.1184   -3.7927 H   0  0  0  0  0
    1.6449   -3.7370   -3.6592 H   0  0  0  0  0
    4.1146   -4.9960   -2.3043 H   0  0  0  0  0
    3.4305   -5.5361   -3.8337 H   0  0  0  0  0
    2.0351   -5.2159   -0.0462 H   0  0  0  0  0
    0.2360   -8.4960   -1.8987 H   0  0  0  0  0
    1.7330   -7.3899   -3.6250 H   0  0  0  0  0
    4.9418   -1.0504    0.4198 H   0  0  0  0  0
    4.4726   -2.4313    1.0890 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 19  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
M  END

>  <Chemical Name>
AC1OYVT5

>  <PubChem CID>
8022440

>  <Formula>
C14H18N4O

>  <Molecular Weight>
258.325000

>  <IUPAC Name>
(2S)-2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)NCCC2=CN=CN2)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)NCCC2=CN=CN2)N

>  <InChI Std. ID>
InChI=1S/C14H18N4O/c15-13(8-11-4-2-1-3-5-11)14(19)17-7-6-12-9-16-10-18-12/h1-5,9-10,13H,6-8,15H2,(H,16,18)(H,17,19)/t13-/m0/s1

>  <InChI Key>
AZFVDRVLEHZFNZ-ZDUSSCGKSA-N

