
 CHEMBL545465

 81 83  0  0  0  0  0  0  0  0999 V2000
    2.5408   -0.1624   -3.6551 C   0  0  0  0  0
    3.1299   -0.6883   -2.3476 C   0  0  0  0  0
    2.8966    0.1806   -1.2960 O   0  0  0  0  0
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    4.2869    1.7963   -1.9916 O   0  0  0  0  0
    3.1215    2.2672    0.0357 C   0  0  0  0  0
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    4.0782    3.9623    1.6095 C   0  0  0  0  0
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    2.9821    6.2643    1.5701 C   0  0  0  0  0
    4.3078    6.8270    1.8317 N   0  0  0  0  0
    5.4317    6.0866    1.2742 C   0  0  0  0  0
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    3.4465    8.5258    3.0237 O   0  0  0  0  0
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    5.6101    9.9391    3.7042 C   0  0  0  0  0
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    3.1832    0.3629    1.7966 C   0  0  0  0  0
    3.4547    1.6681    1.3638 C   0  0  0  0  0
    0.5053   -4.2282    0.3654 Cl  0  0  0  0  0
    2.7181   -0.9015   -4.4644 H   0  0  0  0  0
    3.0106    0.7978   -3.9505 H   0  0  0  0  0
    1.4466   -0.0109   -3.5415 H   0  0  0  0  0
    4.2208   -0.8761   -2.4555 H   0  0  0  0  0
    2.6366   -1.6559   -2.1151 H   0  0  0  0  0
    2.0290    2.4710    0.0334 H   0  0  0  0  0
    4.9726    3.2849   -0.1945 H   0  0  0  0  0
    3.6432    4.3788   -0.6075 H   0  0  0  0  0
    1.9283    4.3817    1.9052 H   0  0  0  0  0
    3.0005    4.9208    3.2466 H   0  0  0  0  0
    2.8084    6.2446    0.4733 H   0  0  0  0  0
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    6.3997    6.5592    1.4535 H   0  0  0  0  0
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    6.2836    4.0845    1.5008 H   0  0  0  0  0
    5.5555    4.7941    2.9824 H   0  0  0  0  0
    6.3006    8.8979    1.9441 H   0  0  0  0  0
    5.0874    9.7029    4.6588 H   0  0  0  0  0
    4.9637   10.6216    3.1075 H   0  0  0  0  0
    7.4409   10.9509    3.0954 H   0  0  0  0  0
    7.5690   10.0181    4.6381 H   0  0  0  0  0
    6.0572   11.6944    5.7697 H   0  0  0  0  0
    5.9321   12.6036    4.2247 H   0  0  0  0  0
    8.6775   11.1229    6.4232 H   0  0  0  0  0
   10.7006   12.3857    7.0587 H   0  0  0  0  0
   11.0359   14.7008    6.2401 H   0  0  0  0  0
    9.3383   15.7576    4.7765 H   0  0  0  0  0
    7.3093   14.5122    4.1241 H   0  0  0  0  0
    6.2903    7.3926    4.6036 H   0  0  0  0  0
    7.0463    5.2488    4.9207 H   0  0  0  0  0
    8.6248    4.4173    5.0640 H   0  0  0  0  0
    7.8540    4.5745    3.4510 H   0  0  0  0  0
   10.7018    7.0456    3.3559 H   0  0  0  0  0
    9.9707    5.6105    2.5454 H   0  0  0  0  0
   10.7306    5.4396    4.1673 H   0  0  0  0  0
    9.5012    7.9777    5.3475 H   0  0  0  0  0
    9.5633    6.4653    6.1075 H   0  0  0  0  0
    4.6561    3.0032    4.2510 H   0  0  0  0  0
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    3.2915   -1.0017    3.4630 H   0  0  0  0  0
    2.7366   -0.3646    1.1343 H   0  0  0  0  0
   -0.0239   -3.8670   -0.8519 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL545465

>  <PubChem CID>
9937589

>  <Formula>
C31H42ClN3O4

>  <Molecular Weight>
556.144000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1CC2(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@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/C31H41N3O4.ClH/c1-4-38-28(36)24-21-31(25-15-9-8-14-23(24)25)17-19-34(20-18-31)27(35)26(33-29(37)30(2,3)32)16-10-13-22-11-6-5-7-12-22;/h5-9,11-12,14-15,24,26H,4,10,13,16-21,32H2,1-3H3,(H,33,37);1H/t24-,26+;/m0./s1

>  <InChI Key>
FPIOYEYSIUPGHM-ZFGDHOEWSA-N

