
 Carcinine

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.3092    3.1875    2.7992 C   0  0  0  0  0
    0.0930    3.3464    1.4476 C   0  0  0  0  0
    0.6450    4.5670    1.1480 N   0  0  0  0  0
    1.1379    5.0921    2.3081 C   0  0  0  0  0
    0.9456    4.2820    3.3230 N   0  0  0  0  0
   -0.5659    2.4796    0.4293 C   0  0  0  0  0
   -2.0871    2.6649    0.4087 C   0  0  0  0  0
   -2.4964    4.0031    0.0149 N   0  0  0  0  0
   -2.5208    4.4009   -1.3034 C   0  0  0  0  0
   -2.2018    3.6654   -2.2312 O   0  0  0  0  0
   -2.9622    5.8387   -1.4798 C   0  0  0  0  0
   -3.0800    6.2076   -2.9542 C   0  0  0  0  0
   -3.4992    7.6019   -3.1047 N   0  0  0  0  0
    0.0357    2.3469    3.4250 H   0  0  0  0  0
    0.6796    5.0028    0.2362 H   0  0  0  0  0
    1.6228    6.0582    2.3505 H   0  0  0  0  0
   -0.3401    1.4306    0.6573 H   0  0  0  0  0
   -0.1441    2.6844   -0.5621 H   0  0  0  0  0
   -2.5175    2.4779    1.3988 H   0  0  0  0  0
   -2.5301    1.9495   -0.2931 H   0  0  0  0  0
   -2.6583    4.6837    0.7476 H   0  0  0  0  0
   -2.2260    6.4836   -0.9858 H   0  0  0  0  0
   -3.9283    5.9695   -0.9779 H   0  0  0  0  0
   -3.8036    5.5552   -3.4574 H   0  0  0  0  0
   -2.1155    6.0720   -3.4569 H   0  0  0  0  0
   -4.4487    7.7141   -2.7500 H   0  0  0  0  0
   -3.5486    7.8251   -4.0995 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  2  0  0  0
  4 16  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
M  END

>  <Chemical Name>
Carcinine

>  <PubChem CID>
2574

>  <Formula>
C8H14N4O

>  <Molecular Weight>
182.227000

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

>  <XlogP>
-1.500

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=C(NC=N1)CCNC(=O)CCN

>  <Isomeric SMILES>
C1=C(NC=N1)CCNC(=O)CCN

>  <InChI Std. ID>
InChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)

>  <InChI Key>
ANRUJJLGVODXIK-UHFFFAOYSA-N

