
 CHEMBL2182055

 53 56  0  0  0  0  0  0  0  0999 V2000
    4.7683    0.7168   -2.5568 C   0  0  0  0  0
    5.7292    0.3814   -1.4158 C   0  0  0  0  0
    6.9186   -0.4219   -1.9011 C   0  0  0  0  0
    7.1713   -1.6970   -1.3755 C   0  0  0  0  0
    8.2809   -2.4320   -1.7989 C   0  0  0  0  0
    9.1504   -1.9035   -2.7507 C   0  0  0  0  0
    8.9145   -0.6380   -3.2804 C   0  0  0  0  0
    7.8078    0.0995   -2.8578 C   0  0  0  0  0
    6.2827    1.5814   -0.8558 O   0  0  0  0  0
    5.4990    2.2766   -0.0135 C   0  0  0  0  0
    4.3766    2.0002    0.3617 O   0  0  0  0  0
    6.0410    3.5305    0.3803 N   0  0  0  0  0
    7.2991    3.9507   -0.0226 C   0  0  0  0  0
    7.5968    5.1777   -0.5925 C   0  0  0  0  0
    8.9922    5.1051   -0.8353 C   0  0  0  0  0
    9.5361    3.9594   -0.4249 N   0  0  0  0  0
    8.4960    3.2764    0.0870 N   0  0  0  0  0
    8.7702    2.0529    0.8049 C   0  0  0  0  0
    6.6681    6.2470   -0.9354 C   0  0  0  0  0
    7.1030    7.5766   -0.9038 C   0  0  0  0  0
    6.2364    8.6252   -1.2422 C   0  0  0  0  0
    4.9068    8.3829   -1.6205 C   0  0  0  0  0
    4.4868    7.0448   -1.6676 C   0  0  0  0  0
    5.3541    5.9924   -1.3437 C   0  0  0  0  0
    3.9877    9.4876   -1.9650 C   0  0  0  0  0
    4.4095   10.5718   -2.7552 C   0  0  0  0  0
    3.5384   11.6167   -3.0799 C   0  0  0  0  0
    2.2234   11.5959   -2.6255 C   0  0  0  0  0
    1.7801   10.5337   -1.8439 C   0  0  0  0  0
    2.6547    9.4934   -1.5152 C   0  0  0  0  0
    3.8892    1.2502   -2.1804 H   0  0  0  0  0
    4.4253   -0.1886   -3.0681 H   0  0  0  0  0
    5.2326    1.3786   -3.2967 H   0  0  0  0  0
    5.1989   -0.1804   -0.6366 H   0  0  0  0  0
    6.5086   -2.1342   -0.6317 H   0  0  0  0  0
    8.4680   -3.4208   -1.3869 H   0  0  0  0  0
   10.0126   -2.4783   -3.0801 H   0  0  0  0  0
    9.5942   -0.2242   -4.0218 H   0  0  0  0  0
    7.6518    1.0906   -3.2794 H   0  0  0  0  0
    5.3880    4.2009    0.7642 H   0  0  0  0  0
    9.6337    5.8406   -1.3064 H   0  0  0  0  0
    7.9002    1.7666    1.3997 H   0  0  0  0  0
    9.6166    2.2259    1.4759 H   0  0  0  0  0
    9.0128    1.2742    0.0791 H   0  0  0  0  0
    8.1214    7.8285   -0.6138 H   0  0  0  0  0
    6.6152    9.6451   -1.1946 H   0  0  0  0  0
    3.4740    6.8042   -1.9881 H   0  0  0  0  0
    4.9761    4.9815   -1.4562 H   0  0  0  0  0
    5.4259   10.6099   -3.1416 H   0  0  0  0  0
    3.8884   12.4445   -3.6916 H   0  0  0  0  0
    1.5454   12.4065   -2.8798 H   0  0  0  0  0
    0.7540   10.5145   -1.4855 H   0  0  0  0  0
    2.2815    8.6871   -0.8876 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  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 17  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182055

>  <PubChem CID>
71461123

>  <Formula>
C25H23N3O2

>  <Molecular Weight>
397.478000

>  <IUPAC Name>
[(1R)-1-phenylethyl] N-[2-methyl-4-(4-phenylphenyl)pyrazol-3-yl]carbamate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC=CC=C1)OC(=O)NC2=C(C=NN2C)C3=CC=C(C=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1)OC(=O)NC2=C(C=NN2C)C3=CC=C(C=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H23N3O2/c1-18(19-9-5-3-6-10-19)30-25(29)27-24-23(17-26-28(24)2)22-15-13-21(14-16-22)20-11-7-4-8-12-20/h3-18H,1-2H3,(H,27,29)/t18-/m1/s1

>  <InChI Key>
GMRXJBDWQJHRKY-GOSISDBHSA-N

