
 CHEMBL572080

 66 69  0  0  0  0  0  0  0  0999 V2000
    1.7788    0.3777    0.3434 C   0  0  0  0  0
    3.1493    0.1511   -0.3179 C   0  0  0  0  0
    2.9583   -0.3416   -1.8047 C   0  0  0  0  0
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    0.7466   -1.5365   -8.1402 Cl  0  0  0  0  0
    4.2761   -0.8433   -2.4051 C   0  0  0  0  0
    4.5892   -2.2103   -2.3662 C   0  0  0  0  0
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    7.2487    0.4600   -4.2794 C   0  0  0  0  0
    7.9580    1.2002   -4.8212 N   0  0  0  0  0
    3.9358    1.3826   -0.2445 N   0  0  0  0  0
    5.1681    1.4535    0.5816 C   0  0  0  0  0
    5.9239    0.1600    0.9200 C   0  0  0  0  0
    6.1539    2.2315   -0.3485 C   0  0  0  0  0
    4.9488    2.4161    1.8009 C   0  0  0  0  0
    5.1730    3.6343    1.6739 O   0  0  0  0  0
    4.4793    2.1022    3.0286 N   0  0  0  0  0
    3.9396    0.9789    3.5981 C   0  0  0  0  0
    3.6985   -0.1914    3.0148 N   0  0  0  0  0
    3.1155   -0.9962    3.9721 O   0  0  0  0  0
    2.9963   -0.3074    5.1413 C   0  0  0  0  0
    3.5142    0.9507    4.9508 C   0  0  0  0  0
    2.3667   -1.0037    6.2539 C   0  0  0  0  0
    2.3184   -2.4046    6.2986 C   0  0  0  0  0
    1.7129   -3.0658    7.3704 C   0  0  0  0  0
    1.1438   -2.3346    8.4101 C   0  0  0  0  0
    1.1826   -0.9429    8.3814 C   0  0  0  0  0
    1.7933   -0.2815    7.3120 C   0  0  0  0  0
    1.8773    0.6342    1.4003 H   0  0  0  0  0
    1.1669   -0.5291    0.2807 H   0  0  0  0  0
    1.2187    1.1949   -0.1211 H   0  0  0  0  0
    3.6272   -0.6685    0.2249 H   0  0  0  0  0
    2.2971   -1.2202   -1.7490 H   0  0  0  0  0
    2.8063    1.6023   -2.8408 H   0  0  0  0  0
    1.2866    1.0063   -2.2440 H   0  0  0  0  0
    0.0696   -0.8917   -3.3826 H   0  0  0  0  0
   -0.5291   -1.7900   -5.6011 H   0  0  0  0  0
    2.9216    0.1204   -7.3213 H   0  0  0  0  0
    3.5070    1.0555   -5.1269 H   0  0  0  0  0
    3.9110   -2.9161   -1.8905 H   0  0  0  0  0
    5.9863   -3.7569   -2.9196 H   0  0  0  0  0
    7.5497   -2.2052   -4.0469 H   0  0  0  0  0
    4.9860    1.0970   -3.0418 H   0  0  0  0  0
    3.3608    2.2119   -0.0959 H   0  0  0  0  0
    5.3402   -0.5848    1.4537 H   0  0  0  0  0
    6.7960    0.3778    1.5483 H   0  0  0  0  0
    6.2885   -0.3392    0.0147 H   0  0  0  0  0
    5.7109    3.1538   -0.7458 H   0  0  0  0  0
    7.0626    2.5192    0.1956 H   0  0  0  0  0
    6.4735    1.6297   -1.2035 H   0  0  0  0  0
    4.4906    2.9200    3.6246 H   0  0  0  0  0
    3.5750    1.7406    5.6837 H   0  0  0  0  0
    2.7594   -2.9989    5.5005 H   0  0  0  0  0
    1.6865   -4.1524    7.3912 H   0  0  0  0  0
    0.6692   -2.8497    9.2415 H   0  0  0  0  0
    0.7345   -0.3709    9.1903 H   0  0  0  0  0
    1.8002    0.8059    7.3126 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 12  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
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 12 13  2  0  0  0
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 32 33  2  0  0  0
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 34 35  2  0  0  0
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 36 37  2  0  0  0
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 37 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL572080

>  <PubChem CID>
45487350

>  <Formula>
C30H29ClN4O2

>  <Molecular Weight>
513.038000

>  <IUPAC Name>
2-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-N-(5-phenyl-1,2-oxazol-3-yl)propanamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C(CC1=CC=C(C=C1)Cl)C2=CC=CC(=C2)C#N)NC(C)(C)C(=O)NC3=NOC(=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C[C@@H]([C@@H](CC1=CC=C(C=C1)Cl)C2=CC=CC(=C2)C#N)NC(C)(C)C(=O)NC3=NOC(=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C30H29ClN4O2/c1-20(26(17-21-12-14-25(31)15-13-21)24-11-7-8-22(16-24)19-32)34-30(2,3)29(36)33-28-18-27(37-35-28)23-9-5-4-6-10-23/h4-16,18,20,26,34H,17H2,1-3H3,(H,33,35,36)/t20-,26+/m0/s1

>  <InChI Key>
AARCRFRELZYFFF-RXFWQSSRSA-N

