
 Anpirtoline

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.6185    1.2918   -0.5872 C   0  0  0  0  0
   -0.7189    1.5148   -1.2940 C   0  0  0  0  0
   -0.9475    0.5138   -2.3360 N   0  0  0  0  0
   -0.9294   -0.8421   -1.7886 C   0  0  0  0  0
    0.4061   -1.1493   -1.1147 C   0  0  0  0  0
    0.7669   -0.1299   -0.0267 C   0  0  0  0  0
   -0.2834   -0.3098    1.4839 S   0  0  0  0  0
    0.2397   -1.9069    2.0809 C   0  0  0  0  0
    1.4983   -2.3089    1.8165 N   0  0  0  0  0
    1.8545   -3.5235    2.2787 C   0  0  0  0  0
    1.0250   -4.3683    2.9950 C   0  0  0  0  0
   -0.2652   -3.9309    3.2645 C   0  0  0  0  0
   -0.6645   -2.6780    2.8059 C   0  0  0  0  0
    3.4625   -3.9849    1.9010 Cl  0  0  0  0  0
    1.4258    1.4620   -1.3134 H   0  0  0  0  0
    0.7579    2.0442    0.1992 H   0  0  0  0  0
   -0.7114    2.5063   -1.7598 H   0  0  0  0  0
   -1.5483    1.5123   -0.5776 H   0  0  0  0  0
   -1.8526    0.6867   -2.7734 H   0  0  0  0  0
   -1.7647   -0.9837   -1.0919 H   0  0  0  0  0
   -1.0833   -1.5524   -2.6090 H   0  0  0  0  0
    0.3957   -2.1734   -0.7262 H   0  0  0  0  0
    1.1941   -1.1294   -1.8795 H   0  0  0  0  0
    1.8107   -0.2656    0.2774 H   0  0  0  0  0
    1.3699   -5.3382    3.3347 H   0  0  0  0  0
   -0.9548   -4.5562    3.8246 H   0  0  0  0  0
   -1.6692   -2.3180    3.0063 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 27  1  0  0  0
M  END

>  <Chemical Name>
Anpirtoline

>  <PubChem CID>
65854

>  <Formula>
C10H13ClN2S

>  <Molecular Weight>
228.738000

>  <IUPAC Name>
2-chloro-6-piperidin-4-ylsulfanylpyridine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CNCCC1SC2=NC(=CC=C2)Cl

>  <Isomeric SMILES>
C1CNCCC1SC2=NC(=CC=C2)Cl

>  <InChI Std. ID>
InChI=1S/C10H13ClN2S/c11-9-2-1-3-10(13-9)14-8-4-6-12-7-5-8/h1-3,8,12H,4-7H2

>  <InChI Key>
GGALEXMXDMUMDM-UHFFFAOYSA-N

