
 CHEMBL312739

 54 56  0  0  0  0  0  0  0  0999 V2000
    5.4992   -1.4346   -0.0342 C   0  0  0  0  0
    4.8032   -0.7683   -1.2287 C   0  0  0  0  0
    3.9404   -1.7341   -2.0990 C   0  0  0  0  0
    4.7466   -2.8057   -2.8138 C   0  0  0  0  0
    5.2156   -2.5802   -4.1159 C   0  0  0  0  0
    5.9528   -3.5595   -4.7846 C   0  0  0  0  0
    6.2391   -4.7725   -4.1587 C   0  0  0  0  0
    5.7886   -5.0068   -2.8623 C   0  0  0  0  0
    5.0474   -4.0312   -2.1947 C   0  0  0  0  0
    2.9041   -2.3615   -1.3301 O   0  0  0  0  0
    4.0201    0.4273   -0.7916 N   0  0  0  0  0
    3.0609    0.2578    0.2951 C   0  0  0  0  0
    4.2980    1.6495   -1.4076 C   0  0  0  0  0
    5.1090    1.7299   -2.3279 O   0  0  0  0  0
    3.6035    2.7295   -0.8960 N   0  0  0  0  0
    3.7993    4.0933   -1.2058 C   0  0  0  0  0
    4.9166    4.5823   -1.8789 C   0  0  0  0  0
    5.0443    5.9489   -2.1505 C   0  0  0  0  0
    4.0672    6.8625   -1.7346 C   0  0  0  0  0
    2.9460    6.3679   -1.0572 C   0  0  0  0  0
    2.8188    5.0003   -0.7859 C   0  0  0  0  0
    4.1609    8.3389   -2.0633 C   0  0  0  0  0
    5.5532    8.9304   -2.0152 C   0  0  0  0  0
    6.1612    9.4160   -3.1821 C   0  0  0  0  0
    7.4547    9.9384   -3.1412 C   0  0  0  0  0
    8.1531    9.9816   -1.9358 C   0  0  0  0  0
    7.5569    9.5088   -0.7684 C   0  0  0  0  0
    6.2621    8.9889   -0.8061 C   0  0  0  0  0
    6.0365   -0.6866    0.5585 H   0  0  0  0  0
    6.2362   -2.1705   -0.3696 H   0  0  0  0  0
    4.7957   -1.9437    0.6286 H   0  0  0  0  0
    5.6164   -0.4160   -1.8759 H   0  0  0  0  0
    3.4169   -1.1375   -2.8574 H   0  0  0  0  0
    5.0111   -1.6381   -4.6208 H   0  0  0  0  0
    6.3094   -3.3762   -5.7960 H   0  0  0  0  0
    6.8169   -5.5319   -4.6801 H   0  0  0  0  0
    6.0167   -5.9482   -2.3689 H   0  0  0  0  0
    4.7087   -4.2302   -1.1795 H   0  0  0  0  0
    2.5120   -3.0396   -1.9086 H   0  0  0  0  0
    2.8836   -0.7932    0.5283 H   0  0  0  0  0
    2.1016    0.7033    0.0194 H   0  0  0  0  0
    3.4534    0.7589    1.1842 H   0  0  0  0  0
    2.7824    2.5252   -0.3563 H   0  0  0  0  0
    5.7209    3.9257   -2.1990 H   0  0  0  0  0
    5.9292    6.2886   -2.6877 H   0  0  0  0  0
    2.1551    7.0443   -0.7385 H   0  0  0  0  0
    1.9335    4.6568   -0.2573 H   0  0  0  0  0
    3.5378    8.9159   -1.3674 H   0  0  0  0  0
    3.7227    8.4864   -3.0587 H   0  0  0  0  0
    5.6347    9.3813   -4.1333 H   0  0  0  0  0
    7.9210   10.3056   -4.0521 H   0  0  0  0  0
    9.1631   10.3807   -1.9067 H   0  0  0  0  0
    8.1020    9.5371    0.1706 H   0  0  0  0  0
    5.8124    8.6121    0.1104 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL312739

>  <PubChem CID>
11760542

>  <Formula>
C24H26N2O2

>  <Molecular Weight>
374.484000

>  <IUPAC Name>
3-(4-benzylphenyl)-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C(C1=CC=CC=C1)O)N(C)C(=O)NC2=CC=C(C=C2)CC3=CC=CC=C3

>  <Isomeric SMILES>
C[C@H]([C@H](C1=CC=CC=C1)O)N(C)C(=O)NC2=CC=C(C=C2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C24H26N2O2/c1-18(23(27)21-11-7-4-8-12-21)26(2)24(28)25-22-15-13-20(14-16-22)17-19-9-5-3-6-10-19/h3-16,18,23,27H,17H2,1-2H3,(H,25,28)/t18-,23-/m1/s1

>  <InChI Key>
BQUANDATTWVMSL-WZONZLPQSA-N

