
 CHEMBL1084697

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.7439   -0.6173    4.5198 C   0  0  0  0  0
    1.9726   -1.4793    4.6057 C   0  0  0  0  0
    1.5535   -0.8970    3.2792 C   0  0  0  0  0
    2.3380    0.2107    2.6354 C   0  0  0  0  0
    3.1798   -0.2377    1.4952 C   0  0  0  0  0
    2.9553   -0.2433    0.1366 C   0  0  0  0  0
    4.0284   -0.7651   -0.5350 N   0  0  0  0  0
    4.9111   -1.0775    0.3897 C   0  0  0  0  0
    4.4334   -0.7747    1.6418 N   0  0  0  0  0
    6.2594   -1.6699    0.1634 C   0  0  0  0  0
    6.2174   -3.1990    0.2329 C   0  0  0  0  0
    7.5826   -3.8104    0.0236 C   0  0  0  0  0
    8.5887   -3.6418    0.9809 C   0  0  0  0  0
    9.8665   -4.1640    0.7663 C   0  0  0  0  0
   10.1731   -4.8824   -0.4010 C   0  0  0  0  0
    9.1476   -5.0770   -1.3394 C   0  0  0  0  0
    7.8709   -4.5398   -1.1351 C   0  0  0  0  0
   11.5325   -5.4176   -0.6112 C   0  0  0  0  0
   12.0678   -6.2966    0.3552 C   0  0  0  0  0
   13.3426   -6.8534    0.2175 C   0  0  0  0  0
   14.1145   -6.5555   -0.8990 C   0  0  0  0  0
   13.6124   -5.6968   -1.8745 C   0  0  0  0  0
   12.3386   -5.1177   -1.7307 C   0  0  0  0  0
   11.9274   -4.2051   -2.8209 C   0  0  0  0  0
   12.1264   -4.3891   -4.0062 O   0  0  0  0  0
   11.3913   -3.0619   -2.3636 O   0  0  0  0  0
   -0.2240   -1.0990    4.6081 H   0  0  0  0  0
    0.7837    0.3747    4.9550 H   0  0  0  0  0
    1.8331   -2.5439    4.7580 H   0  0  0  0  0
    2.8372   -1.0692    5.1143 H   0  0  0  0  0
    1.1002   -1.5583    2.5472 H   0  0  0  0  0
    2.9696    0.7159    3.3776 H   0  0  0  0  0
    1.6306    0.9675    2.2736 H   0  0  0  0  0
    2.0756    0.0992   -0.3930 H   0  0  0  0  0
    4.9213   -0.9246    2.5140 H   0  0  0  0  0
    6.9617   -1.2646    0.9023 H   0  0  0  0  0
    6.6289   -1.3521   -0.8199 H   0  0  0  0  0
    5.5136   -3.5865   -0.5155 H   0  0  0  0  0
    5.8314   -3.5308    1.2059 H   0  0  0  0  0
    8.3938   -3.0898    1.8969 H   0  0  0  0  0
   10.6350   -3.9915    1.5175 H   0  0  0  0  0
    9.3362   -5.6438   -2.2492 H   0  0  0  0  0
    7.1068   -4.6921   -1.8949 H   0  0  0  0  0
   11.4770   -6.5654    1.2304 H   0  0  0  0  0
   13.7256   -7.5256    0.9816 H   0  0  0  0  0
   15.1044   -6.9904   -1.0120 H   0  0  0  0  0
   14.2200   -5.4673   -2.7482 H   0  0  0  0  0
   11.1705   -2.5545   -3.1712 H   0  0  0  0  0
  1  3  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 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1084697

>  <PubChem CID>
46881560

>  <Formula>
C22H22N2O2

>  <Molecular Weight>
346.430000

>  <IUPAC Name>
2-[4-[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC1CC2=CN=C(N2)CCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
C1CC1CC2=CN=C(N2)CCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H22N2O2/c25-22(26)20-4-2-1-3-19(20)17-10-7-15(8-11-17)9-12-21-23-14-18(24-21)13-16-5-6-16/h1-4,7-8,10-11,14,16H,5-6,9,12-13H2,(H,23,24)(H,25,26)

>  <InChI Key>
AGMNPVMHDNNHHQ-UHFFFAOYSA-N

