
 CHEMBL3701964

 40 43  0  0  0  0  0  0  0  0999 V2000
   -3.5191   -1.5886   -1.4087 C   0  0  0  0  0
   -2.6565   -2.6248   -0.6754 C   0  0  0  0  0
   -1.2742   -2.2431   -0.6473 O   0  0  0  0  0
   -1.0770   -0.9441   -0.0436 C   0  0  0  0  0
   -1.9693    0.1092   -0.7591 C   0  0  0  0  0
   -3.4054   -0.2455   -0.8114 N   0  0  0  0  0
   -1.1605   -1.0456    1.4747 C   0  0  0  0  0
   -0.4321   -2.0565    2.1243 C   0  0  0  0  0
   -0.4646   -2.1942    3.5163 C   0  0  0  0  0
   -1.2212   -1.3244    4.3073 C   0  0  0  0  0
   -1.9369   -0.3113    3.6643 C   0  0  0  0  0
   -1.8989   -0.1628    2.2714 C   0  0  0  0  0
   -1.2786   -1.5289    5.6956 N   0  0  0  0  0
   -2.3206   -1.3403    6.6246 C   0  0  0  0  0
   -1.9927   -1.1853    7.9811 C   0  0  0  0  0
   -3.0109   -0.9659    8.8871 C   0  0  0  0  0
   -4.3248   -0.8873    8.4958 C   0  0  0  0  0
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   -3.6764   -1.2453    6.2388 C   0  0  0  0  0
   -5.1671   -0.6693    9.5398 O   0  0  0  0  0
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    0.1613   -2.7574    1.5384 H   0  0  0  0  0
    0.0966   -3.0047    3.9743 H   0  0  0  0  0
   -2.5116    0.4033    4.2487 H   0  0  0  0  0
   -2.4589    0.6620    1.8398 H   0  0  0  0  0
   -0.4726   -2.0114    6.0777 H   0  0  0  0  0
   -0.9645   -1.2252    8.3227 H   0  0  0  0  0
   -5.7313   -0.9639    6.8758 H   0  0  0  0  0
   -3.9585   -1.3812    5.1982 H   0  0  0  0  0
   -4.3239    0.3510   11.1342 H   0  0  0  0  0
   -4.4911   -1.4091   11.3534 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3701964

>  <PubChem CID>
68325602

>  <Formula>
C17H18N2O3

>  <Molecular Weight>
298.342000

>  <IUPAC Name>
N-[4-[(2S)-morpholin-2-yl]phenyl]-1,3-benzodioxol-5-amine

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NC3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
C1CO[C@H](CN1)C2=CC=C(C=C2)NC3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C17H18N2O3/c1-3-13(4-2-12(1)17-10-18-7-8-20-17)19-14-5-6-15-16(9-14)22-11-21-15/h1-6,9,17-19H,7-8,10-11H2/t17-/m1/s1

>  <InChI Key>
LFWYZARXTBIWQA-QGZVFWFLSA-N

