Compound 111
  CheckMol                        TMF02:r0:m0
MF=C22H23ClN2O2 MW=382.89
 27 30  0  7  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -1.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.7499   -2.4760   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5236   -0.5595   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.8451   -3.4879   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.5713   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.2736   -3.0355   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2856   -4.8806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -3.8807   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -6.1782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -5.3806   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.8091   -3.1188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -6.3924   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.0353   -5.8091   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    5.7972   -1.5951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067   -3.8569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -7.8566   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.3567   -7.2733   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.0948   -0.8333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042   -3.0950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -8.2852   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.3923   -1.5832   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898   -0.8214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    0.7023   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9874   -1.5594   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2849   -0.7976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5824   -1.5356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  2  0  0
  5  8  1  0  1  0  0
  7  9  1  0  1  0  0
  8 10  1  0  1  0  0
  9 11  1  0  1  0  0
  9 12  2  0  0  0  0
 10 13  1  0  1  0  0
 11 14 01  0  1  0  0
 12 15  1  0  1  0  0
 12 16  1  0  1  0  0
 13 17 01  0  1  0  0
 14 18 02  0  1  0  0
 15 19  1  0  1  0  0
 16 20  1  0  1  0  0
 17 21 02  0  1  0  0
 19 22  1  0  1  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6  7 01  0  1  0  0
 11 13 02  0  2  0  0
 18 21 01  0  1  0  0
 20 22  1  0  1  0  0
M  END

2D Structure

Loratadine

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Chemical Name - Loratadine
Mol Weight - 382.89
Smiles - CCOC(N(CC1)CCC1=C(c(cc1)c(CC2)cc1Cl)c1c2cccn1)=O

Property Name	Property Value
Mol Name	Loratadine
Molweight	382.89
Monoisotopic Mass	382.144805
Clogp	4.9774
Clogs	-4.776
H Acceptors	4
Total Surface Area	289.75
Relative Psa	0.12963
Polar Surface Area	42.43
Druglikeness	-4.251
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.51852
Molecular Flexibility	0.23968
Molecular Complexity	0.92918
Fragments	1
Non H Atoms	27
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	2
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	9
Symmetric Atoms	2
Amides	1
Aromatic Nitrogens	1
Smiles	CCOC(N(CC1)CCC1=C(c(cc1)c(CC2)cc1Cl)c1c2cccn1)=O
InChIKey	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	JCCNYMKQOSZNPW-UHFFFAOYSA-N

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1 — Loratadine | 2 — Loratadine