
 CHEMBL3099950

 56 59  0  0  0  0  0  0  0  0999 V2000
   -1.8875   -0.6181   -1.1679 C   0  0  0  0  0
   -3.1283    0.2488   -0.9497 C   0  0  0  0  0
   -3.5881    0.2886    0.4510 N   0  0  0  0  0
   -2.4945    0.7461    1.3204 C   0  0  0  0  0
   -1.2350   -0.1109    1.2180 C   0  0  0  0  0
   -0.7302   -0.2326   -0.2339 C   0  0  0  0  0
   -0.0024    1.0533   -0.7106 C   0  0  0  0  0
    1.4067    0.6414   -0.5013 C   0  0  0  0  0
    1.4603   -0.7239   -0.2793 C   0  0  0  0  0
    0.2347   -1.3297   -0.2683 O   0  0  0  0  0
    2.6528   -1.3940   -0.0961 C   0  0  0  0  0
    3.8325   -0.6479   -0.1307 C   0  0  0  0  0
    3.7848    0.7371   -0.3569 C   0  0  0  0  0
    2.5668    1.3954   -0.5512 C   0  0  0  0  0
    5.2519    1.6372   -0.4019 Cl  0  0  0  0  0
   -4.1773   -1.0014    0.8645 C   0  0  0  0  0
   -4.8051   -1.0554    2.2782 C   0  0  0  0  0
   -5.9141   -0.0085    2.4623 C   0  0  0  0  0
   -6.4202   -0.0974    3.8021 O   0  0  0  0  0
   -7.4534    0.7513    4.1345 C   0  0  0  0  0
   -7.9741    0.6107    5.4436 C   0  0  0  0  0
   -9.0247    1.4342    5.8610 C   0  0  0  0  0
   -9.5581    2.3884    4.9947 C   0  0  0  0  0
   -9.0417    2.5153    3.7136 C   0  0  0  0  0
   -7.9977    1.7116    3.2741 C   0  0  0  0  0
   -9.5576    3.4289    2.8823 F   0  0  0  0  0
   -7.3958   -0.3784    6.2685 N   0  0  0  0  0
   -7.7102   -0.6919    7.5607 C   0  0  0  0  0
   -8.5424   -0.1688    8.2868 O   0  0  0  0  0
   -6.9524   -1.7196    8.0412 N   0  0  0  0  0
   -5.3261   -2.3800    2.4920 O   0  0  0  0  0
   -1.5673   -0.5492   -2.2155 H   0  0  0  0  0
   -2.1384   -1.6770   -1.0254 H   0  0  0  0  0
   -2.9155    1.2749   -1.2768 H   0  0  0  0  0
   -3.9396   -0.0986   -1.6016 H   0  0  0  0  0
   -2.8223    0.8021    2.3637 H   0  0  0  0  0
   -2.2560    1.7837    1.0539 H   0  0  0  0  0
   -0.4522    0.3136    1.8596 H   0  0  0  0  0
   -1.4247   -1.1111    1.6281 H   0  0  0  0  0
   -0.2679    1.9415   -0.1314 H   0  0  0  0  0
   -0.1663    1.2524   -1.7751 H   0  0  0  0  0
    2.6685   -2.4647    0.0749 H   0  0  0  0  0
    4.7873   -1.1467    0.0163 H   0  0  0  0  0
    2.5334    2.4634   -0.7384 H   0  0  0  0  0
   -3.4524   -1.8209    0.7880 H   0  0  0  0  0
   -4.9717   -1.2625    0.1509 H   0  0  0  0  0
   -4.0372   -0.9200    3.0467 H   0  0  0  0  0
   -6.7274   -0.2190    1.7571 H   0  0  0  0  0
   -5.5090    0.9952    2.2929 H   0  0  0  0  0
   -9.4471    1.3580    6.8582 H   0  0  0  0  0
  -10.3719    3.0302    5.3157 H   0  0  0  0  0
   -7.6398    1.8649    2.2644 H   0  0  0  0  0
   -6.6141   -0.8709    5.8525 H   0  0  0  0  0
   -6.6840   -2.4530    7.4041 H   0  0  0  0  0
   -7.2443   -2.0296    8.9609 H   0  0  0  0  0
   -6.1696   -2.4532    2.0129 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 31  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3099950

>  <PubChem CID>
10482996

>  <Formula>
C22H25ClFN3O4

>  <Molecular Weight>
449.907000

>  <IUPAC Name>
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC12CC3=C(O2)C=CC(=C3)Cl)CC(COC4=C(C=CC(=C4)F)NC(=O)N)O

>  <Isomeric SMILES>
C1CN(CCC12CC3=C(O2)C=CC(=C3)Cl)C[C@@H](COC4=C(C=CC(=C4)F)NC(=O)N)O

>  <InChI Std. ID>
InChI=1S/C22H25ClFN3O4/c23-15-1-4-19-14(9-15)11-22(31-19)5-7-27(8-6-22)12-17(28)13-30-20-10-16(24)2-3-18(20)26-21(25)29/h1-4,9-10,17,28H,5-8,11-13H2,(H3,25,26,29)/t17-/m0/s1

>  <InChI Key>
AIBNCLLVENCCGP-KRWDZBQOSA-N

