
 CHEMBL541312

 50 51  0  0  0  0  0  0  0  0999 V2000
    1.5000    3.7411   -2.8346 C   0  0  0  0  0
    2.6163    3.1061   -2.3222 O   0  0  0  0  0
    2.6019    1.9124   -1.6700 C   0  0  0  0  0
    1.5467    1.3202   -1.4847 O   0  0  0  0  0
    3.8851    1.3233   -1.1164 C   0  0  0  0  0
    4.1101   -0.1206   -1.6348 C   0  0  0  0  0
    4.4454   -0.1189   -3.0719 N   0  0  0  0  0
    5.6856    0.6557   -3.2810 C   0  0  0  0  0
    5.4660    2.1016   -2.8354 C   0  0  0  0  0
    5.0592    2.1925   -1.4088 N   0  0  0  0  0
    6.1684    1.9465   -0.4537 C   0  0  0  0  0
    7.3454    2.8624   -0.6907 C   0  0  0  0  0
    8.6122    2.3242   -0.9772 C   0  0  0  0  0
    9.7008    3.1700   -1.2063 C   0  0  0  0  0
    9.5340    4.5561   -1.1522 C   0  0  0  0  0
    8.2777    5.0992   -0.8670 C   0  0  0  0  0
    7.1848    4.2568   -0.6350 C   0  0  0  0  0
    4.5897   -1.5054   -3.5631 C   0  0  0  0  0
    4.7884   -1.5378   -5.0590 C   0  0  0  0  0
    3.8141   -0.9930   -5.9117 C   0  0  0  0  0
    4.0034   -1.0111   -7.2972 C   0  0  0  0  0
    5.1633   -1.5725   -7.8389 C   0  0  0  0  0
    6.1358   -2.1178   -6.9963 C   0  0  0  0  0
    5.9514   -2.1022   -5.6104 C   0  0  0  0  0
    1.5884   -1.3369    1.1685 Cl  0  0  0  0  0
    1.6289    3.8753   -3.9282 H   0  0  0  0  0
    1.4023    4.7397   -2.3613 H   0  0  0  0  0
    0.5598    3.1760   -2.6583 H   0  0  0  0  0
    3.7197    1.2678   -0.0166 H   0  0  0  0  0
    3.1936   -0.7228   -1.4481 H   0  0  0  0  0
    4.9273   -0.6054   -1.0566 H   0  0  0  0  0
    6.5384    0.2020   -2.7286 H   0  0  0  0  0
    5.9545    0.6810   -4.3588 H   0  0  0  0  0
    6.3767    2.7022   -3.0384 H   0  0  0  0  0
    4.6755    2.5385   -3.4787 H   0  0  0  0  0
    6.4989    0.8884   -0.4971 H   0  0  0  0  0
    5.8077    2.1353    0.5811 H   0  0  0  0  0
    8.7548    1.2517   -1.0253 H   0  0  0  0  0
   10.6735    2.7498   -1.4274 H   0  0  0  0  0
   10.3784    5.2088   -1.3322 H   0  0  0  0  0
    8.1510    6.1732   -0.8273 H   0  0  0  0  0
    6.2150    4.6868   -0.4178 H   0  0  0  0  0
    3.6638   -2.0808   -3.3412 H   0  0  0  0  0
    5.4329   -2.0117   -3.0392 H   0  0  0  0  0
    2.9137   -0.5530   -5.5010 H   0  0  0  0  0
    3.2517   -0.5883   -7.9511 H   0  0  0  0  0
    5.3090   -1.5842   -8.9113 H   0  0  0  0  0
    7.0341   -2.5511   -7.4170 H   0  0  0  0  0
    6.7144   -2.5245   -4.9684 H   0  0  0  0  0
    2.8865   -1.5792    1.5535 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541312

>  <PubChem CID>
45264773

>  <Formula>
C20H25ClN2O2

>  <Molecular Weight>
360.882000

>  <IUPAC Name>
methyl 1,4-dibenzylpiperazine-2-carboxylate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC(=O)C1CN(CCN1CC2=CC=CC=C2)CC3=CC=CC=C3.Cl

>  <Isomeric SMILES>
COC(=O)C1CN(CCN1CC2=CC=CC=C2)CC3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C20H24N2O2.ClH/c1-24-20(23)19-16-21(14-17-8-4-2-5-9-17)12-13-22(19)15-18-10-6-3-7-11-18;/h2-11,19H,12-16H2,1H3;1H

>  <InChI Key>
ARWFTCCELMXLDY-UHFFFAOYSA-N

