
 CHEMBL2204440

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.0641   -1.2847    0.5927 C   0  0  0  0  0
    2.3274   -0.0851    0.3918 O   0  0  0  0  0
    3.0550    1.0528    0.1787 C   0  0  0  0  0
    2.3204    2.2387    0.2572 C   0  0  0  0  0
    2.9389    3.4745    0.0539 C   0  0  0  0  0
    4.3004    3.5304   -0.2422 C   0  0  0  0  0
    5.0389    2.3487   -0.3281 C   0  0  0  0  0
    4.4175    1.1110   -0.1189 C   0  0  0  0  0
    4.9261    4.7940   -0.4876 C   0  0  0  0  0
    5.4288    5.8558   -0.7309 C   0  0  0  0  0
    6.0133    7.1184   -1.0669 C   0  0  0  0  0
    5.2104    8.2586   -1.1676 C   0  0  0  0  0
    5.7719    9.4851   -1.5417 C   0  0  0  0  0
    7.1489    9.5829   -1.7703 C   0  0  0  0  0
    7.9451    8.4318   -1.6899 C   0  0  0  0  0
    7.3799    7.2039   -1.3369 C   0  0  0  0  0
    7.7999   10.8421   -2.2153 C   0  0  0  0  0
    8.6097   10.7447   -3.1378 O   0  0  0  0  0
    7.4983   12.0632   -1.6094 N   0  0  0  0  0
    8.1868   13.2576   -2.1035 C   0  0  0  0  0
    7.2339   14.4480   -2.1993 C   0  0  0  0  0
    6.4651   14.6684   -0.8965 C   0  0  0  0  0
    5.7858   13.3693   -0.4444 C   0  0  0  0  0
    6.8144   12.2486   -0.3238 C   0  0  0  0  0
    5.0825   13.5486    0.8728 C   0  0  0  0  0
    5.4073   14.2883    1.7850 O   0  0  0  0  0
    3.9974   12.7572    0.9843 O   0  0  0  0  0
    2.3503   -2.0767    0.8394 H   0  0  0  0  0
    3.7569   -1.1854    1.4351 H   0  0  0  0  0
    3.5900   -1.5842   -0.3194 H   0  0  0  0  0
    1.2570    2.1991    0.4799 H   0  0  0  0  0
    2.3495    4.3853    0.1204 H   0  0  0  0  0
    6.0992    2.3801   -0.5682 H   0  0  0  0  0
    5.0213    0.2144   -0.2102 H   0  0  0  0  0
    4.1414    8.1941   -0.9770 H   0  0  0  0  0
    5.1248   10.3490   -1.6662 H   0  0  0  0  0
    9.0067    8.4877   -1.9244 H   0  0  0  0  0
    8.0093    6.3182   -1.2927 H   0  0  0  0  0
    8.6386   13.0795   -3.0845 H   0  0  0  0  0
    9.0035   13.4757   -1.4043 H   0  0  0  0  0
    7.7945   15.3526   -2.4598 H   0  0  0  0  0
    6.5162   14.2684   -3.0094 H   0  0  0  0  0
    7.1576   15.0256   -0.1233 H   0  0  0  0  0
    5.7179   15.4589   -1.0354 H   0  0  0  0  0
    5.0328   13.1061   -1.1999 H   0  0  0  0  0
    7.5845   12.5064    0.4158 H   0  0  0  0  0
    6.3586   11.3294    0.0443 H   0  0  0  0  0
    3.6228   12.9810    1.8632 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  3  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204440

>  <PubChem CID>
56587978

>  <Formula>
C22H21NO4

>  <Molecular Weight>
363.413000

>  <IUPAC Name>
(3S)-1-[4-[2-(4-methoxyphenyl)ethynyl]benzoyl]piperidine-3-carboxylic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N3CCCC(C3)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N3CCC[C@@H](C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H21NO4/c1-27-20-12-8-17(9-13-20)5-4-16-6-10-18(11-7-16)21(24)23-14-2-3-19(15-23)22(25)26/h6-13,19H,2-3,14-15H2,1H3,(H,25,26)/t19-/m0/s1

>  <InChI Key>
IVBZEDXONVQDIV-IBGZPJMESA-N

