
 CHEMBL545002

 84 86  0  0  0  0  0  0  0  0999 V2000
    5.7106   -1.9734    2.0257 C   0  0  0  0  0
    5.9451   -1.0489    3.2182 C   0  0  0  0  0
    5.6706    0.2708    2.8998 O   0  0  0  0  0
    6.4435    1.0300    2.0786 C   0  0  0  0  0
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    6.0616    2.4638    1.8073 C   0  0  0  0  0
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    6.5826    3.1189   -2.9906 C   0  0  0  0  0
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    8.8144    2.3541   -3.7297 N   0  0  0  0  0
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    8.8304    1.8968   -5.9325 O   0  0  0  0  0
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    6.3808    4.6751   -1.0552 C   0  0  0  0  0
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    4.7240    5.0728    0.6608 C   0  0  0  0  0
    5.6352    4.2265    0.0180 C   0  0  0  0  0
    2.1590   -1.6467   -0.1271 Cl  0  0  0  0  0
    5.9186   -3.0227    2.3237 H   0  0  0  0  0
    6.3743   -1.7111    1.1764 H   0  0  0  0  0
    4.6533   -1.8983    1.6966 H   0  0  0  0  0
    6.9904   -1.1450    3.5884 H   0  0  0  0  0
    5.2633   -1.3624    4.0358 H   0  0  0  0  0
    6.8638    3.1145    2.2193 H   0  0  0  0  0
    5.1235    2.6966    2.3541 H   0  0  0  0  0
    5.0000    2.2091   -0.1120 H   0  0  0  0  0
    7.9684    2.8329    0.1839 H   0  0  0  0  0
    7.3680    1.4771   -0.7690 H   0  0  0  0  0
    5.5318    2.7876   -2.8379 H   0  0  0  0  0
    6.5747    3.9685   -3.7098 H   0  0  0  0  0
    7.3296    1.0831   -2.9568 H   0  0  0  0  0
    6.9384    1.6860   -4.5785 H   0  0  0  0  0
   10.5036    3.1465   -2.6116 H   0  0  0  0  0
    9.4847    1.9765   -1.7666 H   0  0  0  0  0
    9.1719    4.3607   -0.9956 H   0  0  0  0  0
    8.7165    4.8337   -2.6642 H   0  0  0  0  0
   11.5531    2.7096   -4.2418 H   0  0  0  0  0
   12.6958    1.2706   -5.7602 H   0  0  0  0  0
   11.1526    0.7343   -6.5208 H   0  0  0  0  0
   10.3920   -0.1829   -4.2957 H   0  0  0  0  0
   11.9091    0.4252   -3.5320 H   0  0  0  0  0
   13.2574   -1.0983   -5.0047 H   0  0  0  0  0
   11.7429   -1.6466   -5.8069 H   0  0  0  0  0
   10.9225   -3.7143   -5.0336 H   0  0  0  0  0
   10.6374   -5.4123   -3.2652 H   0  0  0  0  0
   11.5383   -5.0121   -0.9917 H   0  0  0  0  0
   12.7366   -2.9031   -0.4853 H   0  0  0  0  0
   13.0388   -1.1927   -2.2386 H   0  0  0  0  0
   11.5747    3.2114   -7.0551 H   0  0  0  0  0
   10.3160    4.7018   -8.4911 H   0  0  0  0  0
   10.4222    6.4676   -8.8150 H   0  0  0  0  0
    9.2241    5.8431   -7.6229 H   0  0  0  0  0
   11.9263    7.4192   -5.4886 H   0  0  0  0  0
   10.1661    7.4640   -5.8819 H   0  0  0  0  0
   11.3776    8.0485   -7.0810 H   0  0  0  0  0
   13.3540    5.7603   -6.6850 H   0  0  0  0  0
   12.8389    6.3701   -8.1846 H   0  0  0  0  0
    6.8097    6.3319   -2.3803 H   0  0  0  0  0
    5.2450    7.8744   -1.2178 H   0  0  0  0  0
    3.9038    7.0672    0.7121 H   0  0  0  0  0
    4.1229    4.7159    1.4864 H   0  0  0  0  0
    1.1665   -1.9981   -1.0125 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
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  4  5  2  0  0  0
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  7 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL545002

>  <PubChem CID>
45260785

>  <Formula>
C32H44ClN3O4

>  <Molecular Weight>
570.171000

>  <IUPAC Name>
ethyl 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)CC1CC2(CCN(CC2)C(=O)C(CCCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14.Cl

>  <Isomeric SMILES>
CCOC(=O)C[C@@H]1CC2(CCN(CC2)C(=O)[C@@H](CCCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14.Cl

>  <InChI Std. ID>
InChI=1S/C32H43N3O4.ClH/c1-4-39-28(36)21-24-22-32(26-15-9-8-14-25(24)26)17-19-35(20-18-32)29(37)27(34-30(38)31(2,3)33)16-10-13-23-11-6-5-7-12-23;/h5-9,11-12,14-15,24,27H,4,10,13,16-22,33H2,1-3H3,(H,34,38);1H/t24-,27-;/m1./s1

>  <InChI Key>
JFNWEFLAKWPLLG-ITTCRWFKSA-N

