
 loratadine

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.8277   -0.0464    2.4281 C   0  0  0  0  0
    2.8041    0.8719    1.7857 C   0  0  0  0  0
    3.4289    2.0845    1.3428 O   0  0  0  0  0
    4.0233    2.0358    0.1192 C   0  0  0  0  0
    4.0361    1.0357   -0.5899 O   0  0  0  0  0
    4.6243    3.2374   -0.2307 N   0  0  0  0  0
    5.5397    3.2187   -1.3716 C   0  0  0  0  0
    5.7455    4.5995   -2.0000 C   0  0  0  0  0
    6.1176    5.6208   -0.9370 C   0  0  0  0  0
    7.2547    6.3668   -0.9049 C   0  0  0  0  0
    8.3018    6.2433   -1.9526 C   0  0  0  0  0
    8.7137    7.3347   -2.7482 C   0  0  0  0  0
    8.2108    8.7648   -2.6255 C   0  0  0  0  0
    7.0286    9.0979   -1.7071 C   0  0  0  0  0
    7.2904    8.7561   -0.2651 C   0  0  0  0  0
    7.3991    7.4198    0.1266 C   0  0  0  0  0
    7.6382    7.0203    1.3987 N   0  0  0  0  0
    7.7744    7.9963    2.3207 C   0  0  0  0  0
    7.6789    9.3492    2.0346 C   0  0  0  0  0
    7.4325    9.7342    0.7199 C   0  0  0  0  0
    9.7311    7.1222   -3.7049 C   0  0  0  0  0
   10.3408    5.8767   -3.8501 C   0  0  0  0  0
    9.9686    4.8176   -3.0355 C   0  0  0  0  0
    8.9649    5.0057   -2.0855 C   0  0  0  0  0
   11.5795    5.6612   -5.0241 Cl  0  0  0  0  0
    5.0060    5.6834    0.1024 C   0  0  0  0  0
    4.8142    4.3093    0.7535 C   0  0  0  0  0
    3.3483   -0.9489    2.8178 H   0  0  0  0  0
    4.3405    0.4645    3.2497 H   0  0  0  0  0
    4.5978   -0.3440    1.7095 H   0  0  0  0  0
    2.0500    1.1544    2.5278 H   0  0  0  0  0
    2.2749    0.3746    0.9647 H   0  0  0  0  0
    5.1654    2.5272   -2.1350 H   0  0  0  0  0
    6.4948    2.8166   -1.0111 H   0  0  0  0  0
    6.4711    4.5262   -2.8132 H   0  0  0  0  0
    4.8082    4.9247   -2.4714 H   0  0  0  0  0
    9.0670    9.3772   -2.3090 H   0  0  0  0  0
    7.9355    9.1017   -3.6342 H   0  0  0  0  0
    6.8159   10.1713   -1.7930 H   0  0  0  0  0
    6.1172    8.5909   -2.0487 H   0  0  0  0  0
    7.9687    7.6519    3.3324 H   0  0  0  0  0
    7.7963   10.0879    2.8199 H   0  0  0  0  0
    7.3563   10.7896    0.4728 H   0  0  0  0  0
   10.0633    7.9487   -4.3311 H   0  0  0  0  0
   10.4560    3.8509   -3.1234 H   0  0  0  0  0
    8.7023    4.1752   -1.4323 H   0  0  0  0  0
    5.1724    6.4259    0.8861 H   0  0  0  0  0
    4.0776    5.9827   -0.4019 H   0  0  0  0  0
    5.6906    4.0431    1.3574 H   0  0  0  0  0
    3.9530    4.3556    1.4282 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 27  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 26  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
loratadine

>  <PubChem CID>
3957

>  <Formula>
C22H23ClN2O2

>  <Molecular Weight>
382.888000

>  <IUPAC Name>
ethyl 4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidine-1-carboxylate

>  <XlogP>
5.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1

>  <Isomeric SMILES>
CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1

>  <InChI Std. ID>
InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3

>  <InChI Key>
JCCNYMKQOSZNPW-UHFFFAOYSA-N

