
 CHEMBL2153555

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.3621    0.7390    1.2356 C   0  0  0  0  0
    2.6894    0.5671    1.7199 O   0  0  0  0  0
    3.5828    1.5631    1.4220 C   0  0  0  0  0
    4.9429    1.2430    1.2213 C   0  0  0  0  0
    5.8626    2.2925    0.9797 C   0  0  0  0  0
    5.4233    3.6202    0.9126 C   0  0  0  0  0
    4.0827    3.9247    1.1225 C   0  0  0  0  0
    3.1723    2.9050    1.3870 C   0  0  0  0  0
    7.1771    1.9373    0.7727 O   0  0  0  0  0
    8.1476    2.9026    1.1642 C   0  0  0  0  0
    5.5127   -0.0127    1.2309 O   0  0  0  0  0
    4.6837   -1.1492    1.4630 C   0  0  0  0  0
    5.5322   -2.4271    1.3743 C   0  0  0  0  0
    4.7176   -3.6179    1.6554 N   0  0  0  0  0
    5.4994   -4.8542    1.5274 C   0  0  0  0  0
    4.6156   -6.0979    1.7532 C   0  0  0  0  0
    5.4702   -7.3613    1.7082 C   0  0  0  0  0
    4.6776   -8.5238    1.9722 O   0  0  0  0  0
    3.5114   -8.5129    1.2507 C   0  0  0  0  0
    2.9942   -7.3658    0.6370 C   0  0  0  0  0
    3.6238   -6.1467    0.7096 O   0  0  0  0  0
    1.8073   -7.4642   -0.0986 C   0  0  0  0  0
    1.1405   -8.6893   -0.2053 C   0  0  0  0  0
    1.6558   -9.8233    0.4233 C   0  0  0  0  0
    2.8387   -9.7330    1.1556 C   0  0  0  0  0
    1.1207   -6.0875   -0.8853 Cl  0  0  0  0  0
    0.8764   -0.2415    1.2464 H   0  0  0  0  0
    1.3481    1.1076    0.2042 H   0  0  0  0  0
    0.7935    1.3983    1.8982 H   0  0  0  0  0
    6.1049    4.4341    0.6892 H   0  0  0  0  0
    3.7462    4.9575    1.0846 H   0  0  0  0  0
    2.1406    3.1826    1.5806 H   0  0  0  0  0
    9.1244    2.4098    1.1756 H   0  0  0  0  0
    7.9528    3.2827    2.1733 H   0  0  0  0  0
    8.2004    3.7212    0.4396 H   0  0  0  0  0
    3.9041   -1.2066    0.6946 H   0  0  0  0  0
    4.2487   -1.0910    2.4673 H   0  0  0  0  0
    6.3613   -2.3562    2.0889 H   0  0  0  0  0
    5.9800   -2.4884    0.3745 H   0  0  0  0  0
    3.9321   -3.6621    1.0007 H   0  0  0  0  0
    6.3140   -4.8470    2.2606 H   0  0  0  0  0
    5.9347   -4.9022    0.5215 H   0  0  0  0  0
    4.0927   -6.0217    2.7168 H   0  0  0  0  0
    6.2552   -7.3233    2.4708 H   0  0  0  0  0
    5.9536   -7.4894    0.7312 H   0  0  0  0  0
    0.2182   -8.7643   -0.7760 H   0  0  0  0  0
    1.1386  -10.7760    0.3400 H   0  0  0  0  0
    3.2470  -10.6157    1.6416 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
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  5  6  2  0  0  0
  5  9  1  0  0  0
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  8 32  1  0  0  0
  9 10  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2153555

>  <PubChem CID>
71462043

>  <Formula>
C19H22ClNO5

>  <Molecular Weight>
379.837000

>  <IUPAC Name>
N-[[(3S)-5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)OCCNCC2COC3=C(O2)C(=CC=C3)Cl

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)OCCNC[C@H]2COC3=C(O2)C(=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C19H22ClNO5/c1-22-15-6-4-7-16(23-2)19(15)24-10-9-21-11-13-12-25-17-8-3-5-14(20)18(17)26-13/h3-8,13,21H,9-12H2,1-2H3/t13-/m0/s1

>  <InChI Key>
CQFKZCAKNRCPDY-ZDUSSCGKSA-N

