
 CHEMBL215421

 50 51  0  0  0  0  0  0  0  0999 V2000
    0.9001    1.0278    0.9486 C   0  0  0  0  0
    2.2690    0.8671    0.8990 O   0  0  0  0  0
    3.1751    1.7966    0.4896 C   0  0  0  0  0
    4.5516    1.4417    0.3496 C   0  0  0  0  0
    5.4779    2.4086   -0.0975 C   0  0  0  0  0
    5.0335    3.7188   -0.3830 C   0  0  0  0  0
    3.6930    4.0578   -0.2333 C   0  0  0  0  0
    2.7695    3.1118    0.1932 C   0  0  0  0  0
    6.7791    2.0233   -0.2412 O   0  0  0  0  0
    7.8584    2.7547   -0.7094 C   0  0  0  0  0
    5.0298    0.1874    0.6215 O   0  0  0  0  0
    4.2872   -0.8878    1.0707 C   0  0  0  0  0
    5.1520   -2.1318    1.2536 C   0  0  0  0  0
    4.2918   -3.2293    1.7107 N   0  0  0  0  0
    5.0394   -4.4729    1.9186 C   0  0  0  0  0
    4.0830   -5.5775    2.3936 C   0  0  0  0  0
    4.8076   -6.9126    2.6559 C   0  0  0  0  0
    3.8699   -7.8810    2.9925 O   0  0  0  0  0
    2.6959   -7.9693    2.3147 C   0  0  0  0  0
    1.8903   -9.1078    2.4103 C   0  0  0  0  0
    0.6952   -9.1766    1.6827 C   0  0  0  0  0
    0.3072   -8.1080    0.8635 C   0  0  0  0  0
    1.1084   -6.9643    0.7740 C   0  0  0  0  0
    2.2974   -6.8914    1.5057 C   0  0  0  0  0
    3.0846   -5.7898    1.4484 O   0  0  0  0  0
    0.5220   -3.1263    1.0072 Cl  0  0  0  0  0
    0.4434    0.0870    1.3184 H   0  0  0  0  0
    0.5057    1.2324   -0.0696 H   0  0  0  0  0
    0.6265    1.8477    1.6450 H   0  0  0  0  0
    5.7004    4.4927   -0.7214 H   0  0  0  0  0
    3.3646    5.0656   -0.4549 H   0  0  0  0  0
    1.7358    3.4126    0.2919 H   0  0  0  0  0
    8.6436    2.7806    0.0738 H   0  0  0  0  0
    7.6287    3.7943   -0.9943 H   0  0  0  0  0
    8.2734    2.2476   -1.6045 H   0  0  0  0  0
    3.5020   -1.1277    0.3209 H   0  0  0  0  0
    3.8279   -0.6408    2.0539 H   0  0  0  0  0
    5.9422   -1.9234    2.0084 H   0  0  0  0  0
    5.6316   -2.3951    0.2839 H   0  0  0  0  0
    3.5650   -3.3978    0.9762 H   0  0  0  0  0
    5.8225   -4.3139    2.6928 H   0  0  0  0  0
    5.5284   -4.7888    0.9694 H   0  0  0  0  0
    3.6053   -5.2609    3.3485 H   0  0  0  0  0
    5.5672   -6.8206    3.4603 H   0  0  0  0  0
    5.3185   -7.2284    1.7194 H   0  0  0  0  0
    2.1914   -9.9383    3.0363 H   0  0  0  0  0
    0.0718  -10.0586    1.7499 H   0  0  0  0  0
   -0.6158   -8.1657    0.3009 H   0  0  0  0  0
    0.8033   -6.1369    0.1457 H   0  0  0  0  0
    1.2245   -2.8218   -0.1356 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
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL215421

>  <PubChem CID>
49797184

>  <Formula>
C19H24ClNO5

>  <Molecular Weight>
381.853000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2.Cl

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)OCCNC[C@H]2COC3=CC=CC=C3O2.Cl

>  <InChI Std. ID>
InChI=1S/C19H23NO5.ClH/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14;/h3-9,14,20H,10-13H2,1-2H3;1H/t14-;/m0./s1

>  <InChI Key>
KAHMEWANVDFFCQ-UQKRIMTDSA-N

