
 CHEMBL111258

 66 70  0  0  0  0  0  0  0  0999 V2000
    2.2489    4.1412    0.1008 C   0  0  0  0  0
    3.3927    3.1783   -0.0189 C   0  0  0  0  0
    4.1949    3.1524   -1.1637 C   0  0  0  0  0
    5.2448    2.2348   -1.2753 C   0  0  0  0  0
    5.5042    1.3197   -0.2455 C   0  0  0  0  0
    4.6923    1.3422    0.8951 C   0  0  0  0  0
    3.6467    2.2634    1.0094 C   0  0  0  0  0
    6.5887    0.3473   -0.3676 C   0  0  0  0  0
    6.5308   -0.8509    0.2342 N   0  0  0  0  0
    7.6783   -1.5193   -0.1348 O   0  0  0  0  0
    8.4543   -0.7282   -0.9290 C   0  0  0  0  0
    7.8037    0.4718   -1.0922 C   0  0  0  0  0
    9.6423   -1.2141   -1.3859 N   0  0  0  0  0
   10.7398   -0.2890   -1.6784 C   0  0  0  0  0
   11.4809    0.0838   -0.3900 C   0  0  0  0  0
   12.7197    0.9437   -0.6728 C   0  0  0  0  0
   13.4297    1.3678    0.5558 N   0  0  0  0  0
   13.9947    0.2143    1.2743 C   0  0  0  0  0
   14.6667    0.5166    2.6161 C   0  0  0  0  0
   16.0128    1.2085    2.4737 C   0  0  0  0  0
   15.9211    2.7199    2.3221 C   0  0  0  0  0
   14.8086    3.2544    1.4260 C   0  0  0  0  0
   14.4400    2.3874    0.2210 C   0  0  0  0  0
   10.0003   -2.6131   -1.1208 C   0  0  0  0  0
    9.4170   -3.5264   -2.1778 C   0  0  0  0  0
    8.1785   -4.1551   -1.9654 C   0  0  0  0  0
    7.6777   -4.9611   -2.9660 C   0  0  0  0  0
    8.3558   -5.1601   -4.1438 C   0  0  0  0  0
    9.5722   -4.5632   -4.3912 C   0  0  0  0  0
   10.1027   -3.7335   -3.3981 C   0  0  0  0  0
    7.6872   -5.9855   -4.9945 O   0  0  0  0  0
    6.4983   -6.2599   -4.2235 C   0  0  0  0  0
    6.4974   -5.6345   -2.9247 O   0  0  0  0  0
    2.2698    4.8884   -0.6994 H   0  0  0  0  0
    2.3005    4.6762    1.0545 H   0  0  0  0  0
    1.2979    3.6026    0.0409 H   0  0  0  0  0
    4.0049    3.8413   -1.9844 H   0  0  0  0  0
    5.8369    2.2308   -2.1866 H   0  0  0  0  0
    4.8664    0.6388    1.7079 H   0  0  0  0  0
    3.0287    2.2567    1.9043 H   0  0  0  0  0
    8.1433    1.3154   -1.6706 H   0  0  0  0  0
   10.3740    0.6125   -2.1837 H   0  0  0  0  0
   11.4333   -0.7646   -2.3826 H   0  0  0  0  0
   11.7657   -0.8420    0.1178 H   0  0  0  0  0
   10.8052    0.6214    0.2869 H   0  0  0  0  0
   12.3702    1.8348   -1.2101 H   0  0  0  0  0
   13.4043    0.4118   -1.3462 H   0  0  0  0  0
   14.6918   -0.3348    0.6277 H   0  0  0  0  0
   13.1889   -0.4829    1.5244 H   0  0  0  0  0
   13.9944    1.0851    3.2706 H   0  0  0  0  0
   14.8376   -0.4462    3.1165 H   0  0  0  0  0
   16.6181    0.9961    3.3644 H   0  0  0  0  0
   16.5663    0.7826    1.6281 H   0  0  0  0  0
   15.8030    3.1728    3.3153 H   0  0  0  0  0
   16.8866    3.0806    1.9476 H   0  0  0  0  0
   13.9116    3.4402    2.0314 H   0  0  0  0  0
   15.1206    4.2440    1.0658 H   0  0  0  0  0
   14.0117    3.0795   -0.5162 H   0  0  0  0  0
   15.3267    1.9485   -0.2532 H   0  0  0  0  0
    9.6892   -2.9314   -0.1178 H   0  0  0  0  0
   11.0904   -2.7443   -1.1276 H   0  0  0  0  0
    7.6151   -4.0081   -1.0501 H   0  0  0  0  0
   10.0940   -4.7263   -5.3270 H   0  0  0  0  0
   11.0553   -3.2388   -3.5755 H   0  0  0  0  0
    5.6272   -5.9032   -4.7850 H   0  0  0  0  0
    6.4103   -7.3436   -4.0899 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 41  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
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 16 46  1  0  0  0
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 17 18  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 33  1  0  0  0
 27 28  2  0  0  0
 28 31  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
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 31 32  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL111258

>  <PubChem CID>
44339002

>  <Formula>
C27H33N3O3

>  <Molecular Weight>
447.579000

>  <IUPAC Name>
N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1,2-oxazol-5-amine

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=NOC(=C2)N(CCCN3CCCCCC3)CC4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=NOC(=C2)N(CCCN3CCCCCC3)CC4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C27H33N3O3/c1-21-7-10-23(11-8-21)24-18-27(33-28-24)30(16-6-15-29-13-4-2-3-5-14-29)19-22-9-12-25-26(17-22)32-20-31-25/h7-12,17-18H,2-6,13-16,19-20H2,1H3

>  <InChI Key>
CDYMXRUWHVBUKR-UHFFFAOYSA-N

