
 CHEMBL541330

 53 54  0  0  0  0  0  0  0  0999 V2000
    4.1921    1.2965   -3.8369 C   0  0  0  0  0
    4.3015    0.6373   -2.6297 O   0  0  0  0  0
    4.1392    1.1894   -1.3963 C   0  0  0  0  0
    3.7564    2.5446   -1.2482 C   0  0  0  0  0
    3.6168    3.1285    0.0268 C   0  0  0  0  0
    3.8057    2.3098    1.1540 C   0  0  0  0  0
    4.1735    0.9588    1.0306 C   0  0  0  0  0
    4.3541    0.3940   -0.2383 C   0  0  0  0  0
    4.7289   -0.9186   -0.2842 O   0  0  0  0  0
    4.9976   -1.6860   -1.3979 C   0  0  0  0  0
    4.3674    0.1669    2.1220 O   0  0  0  0  0
    4.2287    0.5629    3.4372 C   0  0  0  0  0
    3.2168    4.5679    0.2704 C   0  0  0  0  0
    2.5955    4.7823    1.3033 O   0  0  0  0  0
    3.5306    5.6491   -0.5413 N   0  0  0  0  0
    4.4123    5.5972   -1.7077 C   0  0  0  0  0
    3.6374    6.1155   -2.9288 C   0  0  0  0  0
    3.1422    7.4558   -2.6011 N   0  0  0  0  0
    2.2583    7.5244   -1.4391 C   0  0  0  0  0
    3.0116    6.9843   -0.2192 C   0  0  0  0  0
    3.5047    8.5447   -3.3781 C   0  0  0  0  0
    4.0801    8.3401   -4.4392 O   0  0  0  0  0
    3.2620    9.9896   -3.0210 C   0  0  0  0  0
    3.1351   10.9323   -4.0628 C   0  0  0  0  0
    2.9620   12.2533   -3.7890 N   0  0  0  0  0
    2.9240   12.7190   -2.5149 C   0  0  0  0  0
    3.0751   11.8381   -1.4471 C   0  0  0  0  0
    3.2504   10.4757   -1.6962 C   0  0  0  0  0
    0.2423    2.5327    2.2880 Cl  0  0  0  0  0
    4.9363    2.1198   -3.8924 H   0  0  0  0  0
    3.1638    1.6927   -3.9710 H   0  0  0  0  0
    4.4018    0.5793   -4.6571 H   0  0  0  0  0
    3.5402    3.1211   -2.1299 H   0  0  0  0  0
    3.6785    2.7373    2.1392 H   0  0  0  0  0
    5.2844   -2.7053   -1.0665 H   0  0  0  0  0
    5.8506   -1.2573   -1.9656 H   0  0  0  0  0
    4.0943   -1.7758   -2.0367 H   0  0  0  0  0
    4.4431   -0.3009    4.0991 H   0  0  0  0  0
    3.1887    0.9033    3.6299 H   0  0  0  0  0
    4.9498    1.3743    3.6729 H   0  0  0  0  0
    4.8951    4.6321   -1.8938 H   0  0  0  0  0
    5.2696    6.2832   -1.5306 H   0  0  0  0  0
    4.3103    6.1008   -3.8116 H   0  0  0  0  0
    2.7798    5.4408   -3.1463 H   0  0  0  0  0
    1.3818    6.8654   -1.6251 H   0  0  0  0  0
    1.8139    8.5139   -1.2530 H   0  0  0  0  0
    3.8656    7.6573    0.0105 H   0  0  0  0  0
    2.3317    6.9983    0.6586 H   0  0  0  0  0
    3.1668   10.6138   -5.0967 H   0  0  0  0  0
    2.7932   13.7773   -2.3317 H   0  0  0  0  0
    3.0698   12.2108   -0.4307 H   0  0  0  0  0
    3.4137    9.8276   -0.8515 H   0  0  0  0  0
    0.0064    2.9650    1.0034 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541330

>  <PubChem CID>
45265048

>  <Formula>
C20H24ClN3O5

>  <Molecular Weight>
421.878000

>  <IUPAC Name>
pyridin-3-yl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C(=O)C3=CN=CC=C3.Cl

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C(=O)C3=CN=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C20H23N3O5.ClH/c1-26-16-11-15(12-17(27-2)18(16)28-3)20(25)23-9-7-22(8-10-23)19(24)14-5-4-6-21-13-14;/h4-6,11-13H,7-10H2,1-3H3;1H

>  <InChI Key>
HRVUERGSCBCZMW-UHFFFAOYSA-N

