
 CHEMBL139418

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.0142   -0.3687   -2.5128 C   0  0  0  0  0
    2.9039   -0.3733   -1.2992 C   0  0  0  0  0
    2.9692   -1.3330   -0.5386 O   0  0  0  0  0
    3.6498    0.7693   -1.1484 N   0  0  0  0  0
    4.5260    0.9347   -0.0092 C   0  0  0  0  0
    5.1549    2.2990   -0.0669 C   0  0  0  0  0
    6.4747    2.5535   -0.1714 C   0  0  0  0  0
    6.9936    3.8393   -0.2059 O   0  0  0  0  0
    6.0858    4.8609   -0.1016 C   0  0  0  0  0
    4.7203    4.6143    0.0093 C   0  0  0  0  0
    4.2223    3.3350    0.0189 O   0  0  0  0  0
    3.8133    5.6694    0.1177 C   0  0  0  0  0
    4.2835    6.9840    0.1174 C   0  0  0  0  0
    5.6586    7.2248    0.0047 C   0  0  0  0  0
    6.5629    6.1666   -0.1055 C   0  0  0  0  0
    3.5159    8.1116    0.2202 O   0  0  0  0  0
    2.1123    7.9254    0.3533 C   0  0  0  0  0
    7.5112    1.5195   -0.2579 C   0  0  0  0  0
    7.9180    1.0301   -1.5046 C   0  0  0  0  0
    8.9165    0.0576   -1.5850 C   0  0  0  0  0
    9.5118   -0.4292   -0.4218 C   0  0  0  0  0
    9.1110    0.0544    0.8231 C   0  0  0  0  0
    8.1134    1.0275    0.9063 C   0  0  0  0  0
    1.7322    0.6501   -2.7936 H   0  0  0  0  0
    1.0995   -0.9256   -2.2918 H   0  0  0  0  0
    2.5404   -0.8419   -3.3456 H   0  0  0  0  0
    3.4820    1.5646   -1.7501 H   0  0  0  0  0
    5.2497    0.1143   -0.0147 H   0  0  0  0  0
    3.9276    0.8365    0.9042 H   0  0  0  0  0
    2.7587    5.4355    0.2039 H   0  0  0  0  0
    6.0268    8.2484    0.0055 H   0  0  0  0  0
    7.6277    6.3620   -0.1901 H   0  0  0  0  0
    1.6504    8.9140    0.4372 H   0  0  0  0  0
    1.8718    7.3672    1.2643 H   0  0  0  0  0
    1.6945    7.4362   -0.5329 H   0  0  0  0  0
    7.4663    1.4085   -2.4184 H   0  0  0  0  0
    9.2330   -0.3173   -2.5551 H   0  0  0  0  0
   10.2918   -1.1841   -0.4856 H   0  0  0  0  0
    9.5784   -0.3229    1.7291 H   0  0  0  0  0
    7.8151    1.4047    1.8818 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  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  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
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 14 31  1  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 37  1  0  0  0
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 22 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL139418

>  <PubChem CID>
15372705

>  <Formula>
C18H17NO4

>  <Molecular Weight>
311.337000

>  <IUPAC Name>
N-[(6-methoxy-2-phenyl-1,4-benzodioxin-3-yl)methyl]acetamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)NCC1=C(OC2=C(O1)C=C(C=C2)OC)C3=CC=CC=C3

>  <Isomeric SMILES>
CC(=O)NCC1=C(OC2=C(O1)C=C(C=C2)OC)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H17NO4/c1-12(20)19-11-17-18(13-6-4-3-5-7-13)23-15-9-8-14(21-2)10-16(15)22-17/h3-10H,11H2,1-2H3,(H,19,20)

>  <InChI Key>
BTIYDRLBOALGSI-UHFFFAOYSA-N

