
 CHEMBL168541

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.5090    1.1389   -2.5378 C   0  0  0  0  0
   -0.8702    0.8935   -3.1805 C   0  0  0  0  0
   -1.0502   -0.4812   -3.7077 N   0  0  0  0  0
   -0.3776   -1.5723   -2.9546 C   0  0  0  0  0
    0.9502   -1.1588   -2.2745 C   0  0  0  0  0
    0.9186    0.1274   -1.5420 N   0  0  0  0  0
   -0.0013    0.0403   -0.3864 C   0  0  0  0  0
   -0.1305    1.3268    0.4711 C   0  0  0  0  0
    1.1761    1.7754    1.1041 C   0  0  0  0  0
    1.5290    0.8667    2.2434 C   0  0  0  0  0
    2.6803    0.6332    2.5955 O   0  0  0  0  0
    0.4618    0.4116    2.9675 N   0  0  0  0  0
   -0.8452    0.6585    2.6303 C   0  0  0  0  0
   -1.1879    1.1248    1.4817 N   0  0  0  0  0
   -1.8704    0.3372    3.6591 C   0  0  0  0  0
   -1.5857    0.4338    5.0279 C   0  0  0  0  0
   -2.5745    0.1405    5.9702 C   0  0  0  0  0
   -3.8479   -0.2441    5.5514 C   0  0  0  0  0
   -4.1399   -0.3300    4.1908 C   0  0  0  0  0
   -3.1555   -0.0351    3.2449 C   0  0  0  0  0
   -2.3456   -0.7885   -4.1966 C   0  0  0  0  0
   -2.7446   -2.1108   -4.4703 C   0  0  0  0  0
   -4.0352   -2.4269   -4.9178 C   0  0  0  0  0
   -4.9674   -1.4210   -5.1297 C   0  0  0  0  0
   -4.5989   -0.1010   -4.9142 C   0  0  0  0  0
   -3.3059    0.2058   -4.4683 C   0  0  0  0  0
    1.2672    1.1655   -3.3332 H   0  0  0  0  0
    0.5386    2.1425   -2.0994 H   0  0  0  0  0
   -0.9663    1.6139   -4.0022 H   0  0  0  0  0
   -1.6461    1.1174   -2.4375 H   0  0  0  0  0
   -1.0557   -1.9659   -2.1868 H   0  0  0  0  0
   -0.1300   -2.3921   -3.6396 H   0  0  0  0  0
    1.2790   -1.9615   -1.6024 H   0  0  0  0  0
    1.7314   -1.0945   -3.0446 H   0  0  0  0  0
    0.3500   -0.7726    0.2633 H   0  0  0  0  0
   -1.0107   -0.2553   -0.6973 H   0  0  0  0  0
   -0.4860    2.1414   -0.1696 H   0  0  0  0  0
    1.9940    1.7861    0.3776 H   0  0  0  0  0
    1.0709    2.7871    1.5138 H   0  0  0  0  0
    0.7007   -0.1091    3.7985 H   0  0  0  0  0
   -0.6149    0.7678    5.3817 H   0  0  0  0  0
   -2.3561    0.2244    7.0322 H   0  0  0  0  0
   -4.6176   -0.4662    6.2868 H   0  0  0  0  0
   -5.1359   -0.6196    3.8648 H   0  0  0  0  0
   -3.3955   -0.0966    2.1852 H   0  0  0  0  0
   -2.0593   -2.9421   -4.3419 H   0  0  0  0  0
   -4.3034   -3.4641   -5.0998 H   0  0  0  0  0
   -5.9698   -1.6625   -5.4705 H   0  0  0  0  0
   -5.3123    0.6999   -5.0893 H   0  0  0  0  0
   -3.0847    1.2589   -4.3286 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>
CHEMBL168541

>  <PubChem CID>
44381276

>  <Formula>
C21H24N4O

>  <Molecular Weight>
348.450000

>  <IUPAC Name>
(4S)-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-/m0/s1

>  <InChI Key>
DKXYPAWNMBQJBN-SFHVURJKSA-N

