
 CHEMBL430118

 51 54  0  0  0  0  0  0  0  0999 V2000
    5.1914    1.3805    4.1231 C   0  0  0  0  0
    4.4019    2.2467    3.1487 C   0  0  0  0  0
    5.0467    3.5990    2.7707 C   0  0  0  0  0
    5.2042    4.5246    3.9709 C   0  0  0  0  0
    4.1880    5.4432    4.2762 C   0  0  0  0  0
    4.3209    6.3224    5.3536 C   0  0  0  0  0
    5.4685    6.2950    6.1427 C   0  0  0  0  0
    6.4779    5.3771    5.8678 C   0  0  0  0  0
    6.3429    4.4924    4.7967 C   0  0  0  0  0
    6.3106    3.4646    2.0548 N   0  0  0  0  0
    6.4158    2.9434    0.7866 C   0  0  0  0  0
    5.4630    2.5585    0.1182 O   0  0  0  0  0
    7.7759    2.9681    0.1742 C   0  0  0  0  0
    7.8716    3.3449   -1.1789 C   0  0  0  0  0
    9.1392    3.4609   -1.7513 C   0  0  0  0  0
   10.2585    3.2378   -1.0088 N   0  0  0  0  0
   10.1686    2.8418    0.2657 C   0  0  0  0  0
   11.3548    2.6065    0.9486 C   0  0  0  0  0
   11.3746    2.1577    2.2695 C   0  0  0  0  0
   10.1791    1.9135    2.9217 C   0  0  0  0  0
    8.9788    2.1454    2.2526 C   0  0  0  0  0
    8.9429    2.6510    0.9230 C   0  0  0  0  0
    9.4324    3.8116   -3.1674 C   0  0  0  0  0
   10.6496    4.4424   -3.5050 C   0  0  0  0  0
   10.9873    4.7447   -4.8285 C   0  0  0  0  0
   10.1099    4.4255   -5.8573 C   0  0  0  0  0
    8.9021    3.8017   -5.5606 C   0  0  0  0  0
    8.5729    3.4941   -4.2341 C   0  0  0  0  0
    6.7483    3.6310   -1.9164 O   0  0  0  0  0
    4.6720    0.4289    4.2784 H   0  0  0  0  0
    5.2898    1.8576    5.1021 H   0  0  0  0  0
    6.1887    1.1512    3.7424 H   0  0  0  0  0
    3.4115    2.4303    3.5848 H   0  0  0  0  0
    4.2312    1.6574    2.2401 H   0  0  0  0  0
    4.3686    4.0883    2.0579 H   0  0  0  0  0
    3.2843    5.4856    3.6713 H   0  0  0  0  0
    3.5287    7.0332    5.5746 H   0  0  0  0  0
    5.5741    6.9861    6.9750 H   0  0  0  0  0
    7.3705    5.3488    6.4872 H   0  0  0  0  0
    7.1393    3.7740    4.6169 H   0  0  0  0  0
    7.0727    4.0546    2.3653 H   0  0  0  0  0
   12.2978    2.7709    0.4306 H   0  0  0  0  0
   12.3225    1.9833    2.7713 H   0  0  0  0  0
   10.1748    1.5361    3.9411 H   0  0  0  0  0
    8.0627    1.9031    2.7812 H   0  0  0  0  0
   11.3618    4.6959   -2.7207 H   0  0  0  0  0
   11.9385    5.2214   -5.0485 H   0  0  0  0  0
   10.3689    4.6549   -6.8873 H   0  0  0  0  0
    8.2139    3.5427   -6.3610 H   0  0  0  0  0
    7.6319    2.9806   -4.0532 H   0  0  0  0  0
    5.9603    3.2804   -1.4443 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
  2 33  1  0  0  0
  2 34  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL430118

>  <PubChem CID>
10691318

>  <Formula>
C25H22N2O2

>  <Molecular Weight>
382.463000

>  <IUPAC Name>
3-hydroxy-2-phenyl-N-[(1R)-1-phenylpropyl]quinoline-4-carboxamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)O

>  <Isomeric SMILES>
CC[C@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m1/s1

>  <InChI Key>
BIAVGWDGIJKWRM-HXUWFJFHSA-N

