
 CHEMBL14538

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.6284    1.8913    0.6983 C   0  0  0  0  0
    0.1975    1.8839    0.1513 C   0  0  0  0  0
   -0.0873    0.8105   -0.8181 N   0  0  0  0  0
    0.4154   -0.5082   -0.3826 C   0  0  0  0  0
    1.8646   -0.4997    0.1007 C   0  0  0  0  0
    2.0784    0.5225    1.2196 C   0  0  0  0  0
    1.4393    0.1090    2.5245 C   0  0  0  0  0
    0.1903    0.4861    2.8342 N   0  0  0  0  0
   -0.0936   -0.0522    4.0676 O   0  0  0  0  0
    0.9788   -0.7563    4.5090 C   0  0  0  0  0
    1.9890   -0.6928    3.5641 C   0  0  0  0  0
    3.1969   -1.3663    3.8274 C   0  0  0  0  0
    3.3139   -2.0640    5.0393 C   0  0  0  0  0
    2.2613   -2.0893    5.9548 C   0  0  0  0  0
    1.0572   -1.4363    5.7169 C   0  0  0  0  0
    2.4147   -2.7650    7.1015 F   0  0  0  0  0
   -1.5475    0.6746   -1.0460 C   0  0  0  0  0
   -2.3293    1.9489   -1.3665 C   0  0  0  0  0
   -1.8878    2.6324   -2.6511 C   0  0  0  0  0
   -2.7256    3.7791   -2.8091 O   0  0  0  0  0
   -2.5097    4.5727   -3.9088 C   0  0  0  0  0
   -1.5647    4.3235   -4.9053 C   0  0  0  0  0
   -1.4401    5.1985   -5.9863 C   0  0  0  0  0
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   -3.3574    5.6957   -4.0077 C   0  0  0  0  0
   -4.2203    6.0367   -2.9448 N   0  0  0  0  0
    2.3076    2.2011   -0.1082 H   0  0  0  0  0
    1.7164    2.6513    1.4850 H   0  0  0  0  0
    0.0495    2.8523   -0.3426 H   0  0  0  0  0
   -0.5187    1.8598    0.9780 H   0  0  0  0  0
   -0.2139   -0.9274    0.4128 H   0  0  0  0  0
    0.3490   -1.2030   -1.2299 H   0  0  0  0  0
    2.1454   -1.5053    0.4347 H   0  0  0  0  0
    2.5220   -0.2556   -0.7449 H   0  0  0  0  0
    3.1598    0.5886    1.4077 H   0  0  0  0  0
    4.0196   -1.3501    3.1191 H   0  0  0  0  0
    4.2323   -2.5935    5.2785 H   0  0  0  0  0
    0.2396   -1.4551    6.4245 H   0  0  0  0  0
   -2.0185    0.2336   -0.1566 H   0  0  0  0  0
   -1.7040   -0.0364   -1.8673 H   0  0  0  0  0
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   -3.3933    1.6914   -1.4538 H   0  0  0  0  0
   -2.0267    1.9460   -3.4950 H   0  0  0  0  0
   -0.8391    2.9399   -2.5815 H   0  0  0  0  0
   -0.9061    3.4620   -4.8674 H   0  0  0  0  0
   -0.7009    5.0032   -6.7586 H   0  0  0  0  0
   -2.1347    7.0225   -6.8963 H   0  0  0  0  0
   -3.7897    7.4917   -5.1232 H   0  0  0  0  0
   -4.4055    5.2187   -2.3659 H   0  0  0  0  0
   -5.0629    6.5127   -3.2443 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL14538

>  <PubChem CID>
10317012

>  <Formula>
C21H24FN3O2

>  <Molecular Weight>
369.440000

>  <IUPAC Name>
2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCOC4=CC=CC=C4N

>  <Isomeric SMILES>
C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCOC4=CC=CC=C4N

>  <InChI Std. ID>
InChI=1S/C21H24FN3O2/c22-16-6-7-17-20(14-16)27-24-21(17)15-8-11-25(12-9-15)10-3-13-26-19-5-2-1-4-18(19)23/h1-2,4-7,14-15H,3,8-13,23H2

>  <InChI Key>
ADTNCVXMQJPBHL-UHFFFAOYSA-N

