
 cimetidine

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1970   -1.4129    1.7076 C   0  0  0  0  0
    5.1744   -0.5188    2.3664 C   0  0  0  0  0
    5.2867    0.8606    2.4156 C   0  0  0  0  0
    6.3718    1.2219    3.1870 N   0  0  0  0  0
    6.9301    0.0960    3.5628 C   0  0  0  0  0
    6.2433   -0.9846    3.0910 N   0  0  0  0  0
    4.4185    1.9058    1.8037 C   0  0  0  0  0
    4.9974    2.3427    0.1286 S   0  0  0  0  0
    3.6824    3.5061   -0.3575 C   0  0  0  0  0
    3.7104    4.8272    0.4187 C   0  0  0  0  0
    2.6415    5.7086   -0.0586 N   0  0  0  0  0
    2.4281    6.9766    0.4348 C   0  0  0  0  0
    2.0665    7.9904   -0.2705 N   0  0  0  0  0
    1.8360    7.8676   -1.6981 C   0  0  0  0  0
    2.6256    7.0618    1.7862 N   0  0  0  0  0
    2.2374    8.2887    2.4421 C   0  0  0  0  0
    1.9323    9.2217    3.0619 N   0  0  0  0  0
    3.1788   -1.0295    1.8299 H   0  0  0  0  0
    4.2265   -2.4205    2.1350 H   0  0  0  0  0
    4.4104   -1.4880    0.6370 H   0  0  0  0  0
    7.8208   -0.0006    4.1692 H   0  0  0  0  0
    6.4845   -1.9531    3.2511 H   0  0  0  0  0
    4.4358    2.7965    2.4386 H   0  0  0  0  0
    3.3856    1.5486    1.7438 H   0  0  0  0  0
    2.7103    3.0114   -0.2537 H   0  0  0  0  0
    3.8160    3.7104   -1.4262 H   0  0  0  0  0
    4.6764    5.3271    0.2853 H   0  0  0  0  0
    3.5687    4.6315    1.4852 H   0  0  0  0  0
    2.5725    5.6871   -1.0706 H   0  0  0  0  0
    1.0931    7.0966   -1.9253 H   0  0  0  0  0
    2.7665    7.6571   -2.2338 H   0  0  0  0  0
    1.4438    8.8153   -2.0792 H   0  0  0  0  0
    2.3253    6.2369    2.2797 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  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 15  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  3  0  0  0
M  END

>  <Chemical Name>
cimetidine

>  <PubChem CID>
2756

>  <Formula>
C10H16N6S

>  <Molecular Weight>
252.340000

>  <IUPAC Name>
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

>  <XlogP>
0.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(N=CN1)CSCCNC(=NC)NC#N

>  <Isomeric SMILES>
CC1=C(N=CN1)CSCCNC(=NC)NC#N

>  <InChI Std. ID>
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)

>  <InChI Key>
AQIXAKUUQRKLND-UHFFFAOYSA-N

