
 CHEMBL168571

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.0223    1.7369   -0.7105 C   0  0  0  0  0
   -1.4484    1.3132   -0.9006 C   0  0  0  0  0
   -1.6419    0.2904   -1.9570 N   0  0  0  0  0
   -0.5689   -0.7303   -2.0815 C   0  0  0  0  0
    0.8521   -0.1968   -1.7748 C   0  0  0  0  0
    0.9776    0.6220   -0.5473 N   0  0  0  0  0
    0.7092   -0.2040    0.6478 C   0  0  0  0  0
    0.8307    0.5167    2.0170 C   0  0  0  0  0
    2.2120    1.0849    2.2963 C   0  0  0  0  0
    3.1687   -0.0275    2.6062 C   0  0  0  0  0
    4.3729    0.0280    2.3767 O   0  0  0  0  0
    2.6278   -1.0794    3.2932 N   0  0  0  0  0
    1.2943   -1.1842    3.5987 C   0  0  0  0  0
    0.4011   -0.4206    3.0723 N   0  0  0  0  0
    0.9056   -2.2603    4.5488 C   0  0  0  0  0
    1.7764   -2.7107    5.5496 C   0  0  0  0  0
    1.3766   -3.7321    6.4151 C   0  0  0  0  0
    0.1098   -4.3027    6.2883 C   0  0  0  0  0
   -0.7656   -3.8481    5.3029 C   0  0  0  0  0
   -0.3714   -2.8265    4.4377 C   0  0  0  0  0
   -2.9647   -0.1927   -2.1186 C   0  0  0  0  0
   -3.2532   -1.3246   -2.9048 C   0  0  0  0  0
   -4.5548   -1.8256   -3.0499 C   0  0  0  0  0
   -5.6207   -1.1930   -2.4257 C   0  0  0  0  0
   -5.3833   -0.0510   -1.6749 C   0  0  0  0  0
   -4.0789    0.4434   -1.5365 C   0  0  0  0  0
    0.3319    2.3266   -1.5848 H   0  0  0  0  0
    0.0989    2.4334    0.1316 H   0  0  0  0  0
   -2.0028    2.2219   -1.1658 H   0  0  0  0  0
   -1.8353    0.9436    0.0574 H   0  0  0  0  0
   -0.7832   -1.5754   -1.4150 H   0  0  0  0  0
   -0.5345   -1.1106   -3.1090 H   0  0  0  0  0
    1.5539   -1.0395   -1.7327 H   0  0  0  0  0
    1.1873    0.4117   -2.6261 H   0  0  0  0  0
    1.4151   -1.0454    0.6404 H   0  0  0  0  0
   -0.2855   -0.6640    0.6023 H   0  0  0  0  0
    0.1165    1.3472    2.0430 H   0  0  0  0  0
    2.5875    1.6654    1.4484 H   0  0  0  0  0
    2.1816    1.7426    3.1732 H   0  0  0  0  0
    3.2917   -1.7812    3.5866 H   0  0  0  0  0
    2.7554   -2.2626    5.6923 H   0  0  0  0  0
    2.0502   -4.0789    7.1957 H   0  0  0  0  0
   -0.1998   -5.0959    6.9644 H   0  0  0  0  0
   -1.7563   -4.2863    5.2091 H   0  0  0  0  0
   -1.0629   -2.4766    3.6737 H   0  0  0  0  0
   -2.4694   -1.8540   -3.4363 H   0  0  0  0  0
   -4.7272   -2.7104   -3.6565 H   0  0  0  0  0
   -6.6296   -1.5801   -2.5327 H   0  0  0  0  0
   -6.2087    0.4647   -1.1911 H   0  0  0  0  0
   -3.9691    1.3440   -0.9413 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL168571

>  <PubChem CID>
44381279

>  <Formula>
C21H24N4O

>  <Molecular Weight>
348.450000

>  <IUPAC Name>
(4R)-2-phenyl-4-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrimidin-6-one

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2CC(=O)NC(=N2)C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1C[C@H]2CC(=O)NC(=N2)C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H24N4O/c26-20-15-18(22-21(23-20)17-7-3-1-4-8-17)16-24-11-13-25(14-12-24)19-9-5-2-6-10-19/h1-10,18H,11-16H2,(H,22,23,26)/t18-/m1/s1

>  <InChI Key>
DKXYPAWNMBQJBN-GOSISDBHSA-N

