
 Bilastine

 71 74  0  0  0  0  0  0  0  0999 V2000
   12.2421    1.5781   -3.5578 C   0  0  0  0  0
   12.6374    2.4153   -2.3541 C   0  0  0  0  0
   11.9120    2.0480   -1.1804 O   0  0  0  0  0
   10.5431    2.4525   -1.2097 C   0  0  0  0  0
    9.9252    2.1869    0.1573 C   0  0  0  0  0
    8.5102    2.4956    0.1761 N   0  0  0  0  0
    7.9915    3.7455    0.4356 C   0  0  0  0  0
    8.5756    4.9779    0.7577 C   0  0  0  0  0
    7.7128    6.0632    0.9472 C   0  0  0  0  0
    6.3306    5.9188    0.8195 C   0  0  0  0  0
    5.7682    4.6781    0.4947 C   0  0  0  0  0
    6.6185    3.5797    0.2996 C   0  0  0  0  0
    6.3123    2.2853   -0.0321 N   0  0  0  0  0
    7.4620    1.6404   -0.1033 C   0  0  0  0  0
    7.6070    0.1875   -0.4634 C   0  0  0  0  0
    7.1867   -0.0658   -1.9150 C   0  0  0  0  0
    7.3160   -1.5530   -2.2462 C   0  0  0  0  0
    6.5636   -2.4372   -1.3470 N   0  0  0  0  0
    6.9054   -2.1739    0.0609 C   0  0  0  0  0
    6.7857   -0.7044    0.4750 C   0  0  0  0  0
    5.1023   -2.4230   -1.5589 C   0  0  0  0  0
    4.6789   -2.8825   -2.9661 C   0  0  0  0  0
    3.1948   -3.1470   -3.0566 C   0  0  0  0  0
    2.2929   -2.0984   -3.2554 C   0  0  0  0  0
    0.9171   -2.3447   -3.3348 C   0  0  0  0  0
    0.4036   -3.6457   -3.2153 C   0  0  0  0  0
    1.3242   -4.6910   -3.0101 C   0  0  0  0  0
    2.6973   -4.4461   -2.9280 C   0  0  0  0  0
   -1.0998   -3.9640   -3.2943 C   0  0  0  0  0
   -1.5579   -4.5323   -1.9325 C   0  0  0  0  0
   -1.9928   -2.7395   -3.5923 C   0  0  0  0  0
   -1.3617   -4.9423   -4.4506 C   0  0  0  0  0
   -1.1294   -4.7433   -5.6337 O   0  0  0  0  0
   -1.9229   -6.1127   -4.0850 O   0  0  0  0  0
   12.9186    1.7666   -4.3964 H   0  0  0  0  0
   11.2251    1.8125   -3.8867 H   0  0  0  0  0
   12.2659    0.5115   -3.3129 H   0  0  0  0  0
   12.5158    3.4854   -2.5567 H   0  0  0  0  0
   13.6967    2.2442   -2.1359 H   0  0  0  0  0
   10.0089    1.8844   -1.9783 H   0  0  0  0  0
   10.4755    3.5192   -1.4548 H   0  0  0  0  0
   10.4227    2.7895    0.9264 H   0  0  0  0  0
   10.0754    1.1494    0.4700 H   0  0  0  0  0
    9.6487    5.0990    0.8592 H   0  0  0  0  0
    8.1280    7.0369    1.1994 H   0  0  0  0  0
    5.6811    6.7772    0.9723 H   0  0  0  0  0
    4.6958    4.5579    0.3909 H   0  0  0  0  0
    8.6544   -0.1180   -0.3691 H   0  0  0  0  0
    7.8226    0.5129   -2.5964 H   0  0  0  0  0
    6.1574    0.2726   -2.0896 H   0  0  0  0  0
    7.0495   -1.7261   -3.2937 H   0  0  0  0  0
    8.3762   -1.8338   -2.1834 H   0  0  0  0  0
    6.2962   -2.7969    0.7274 H   0  0  0  0  0
    7.9398   -2.5029    0.2266 H   0  0  0  0  0
    5.7311   -0.4004    0.4760 H   0  0  0  0  0
    7.1406   -0.5885    1.5068 H   0  0  0  0  0
    4.6746   -1.4346   -1.3519 H   0  0  0  0  0
    4.6491   -3.1132   -0.8343 H   0  0  0  0  0
    5.2252   -3.7924   -3.2463 H   0  0  0  0  0
    4.9398   -2.1263   -3.7163 H   0  0  0  0  0
    2.6536   -1.0766   -3.3555 H   0  0  0  0  0
    0.2657   -1.4901   -3.4959 H   0  0  0  0  0
    0.9813   -5.7200   -2.9118 H   0  0  0  0  0
    3.3769   -5.2804   -2.7671 H   0  0  0  0  0
   -1.0567   -5.4751   -1.6849 H   0  0  0  0  0
   -2.6357   -4.7349   -1.9273 H   0  0  0  0  0
   -1.3488   -3.8272   -1.1191 H   0  0  0  0  0
   -1.7251   -2.2623   -4.5425 H   0  0  0  0  0
   -1.9241   -1.9839   -2.8010 H   0  0  0  0  0
   -3.0473   -3.0332   -3.6735 H   0  0  0  0  0
   -2.0180   -6.5939   -4.9341 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 26  2  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 28 64  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 65  1  0  0  0
 30 66  1  0  0  0
 30 67  1  0  0  0
 31 68  1  0  0  0
 31 69  1  0  0  0
 31 70  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 71  1  0  0  0
M  END

>  <Chemical Name>
Bilastine

>  <PubChem CID>
185460

>  <Formula>
C28H37N3O3

>  <Molecular Weight>
463.622000

>  <IUPAC Name>
2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOCCN1C2=CC=CC=C2N=C1C3CCN(CC3)CCC4=CC=C(C=C4)C(C)(C)C(=O)O

>  <Isomeric SMILES>
CCOCCN1C2=CC=CC=C2N=C1C3CCN(CC3)CCC4=CC=C(C=C4)C(C)(C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)

>  <InChI Key>
ACCMWZWAEFYUGZ-UHFFFAOYSA-N

