
 CHEMBL571929

 88 91  0  0  0  0  0  0  0  0999 V2000
   16.8606   -6.1714   -0.2883 C   0  0  0  0  0
   16.4661   -4.7068   -0.2241 C   0  0  0  0  0
   14.9591   -4.5332   -0.0357 C   0  0  0  0  0
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   13.1405   -1.0062   -1.8955 O   0  0  0  0  0
   13.0082    0.7324   -0.3918 N   0  0  0  0  0
   13.4107    1.7257   -1.3949 C   0  0  0  0  0
   12.7700    3.0978   -1.1266 C   0  0  0  0  0
   12.9679    3.4960    0.2708 N   0  0  0  0  0
   12.4270    2.5201    1.2219 C   0  0  0  0  0
   13.1007    1.1605    1.0135 C   0  0  0  0  0
   13.8438    4.4612    0.7543 C   0  0  0  0  0
   13.9685    4.6249    1.9733 O   0  0  0  0  0
   14.5426    5.4311   -0.2430 C   0  0  0  0  0
   15.3441    6.4991    0.5291 C   0  0  0  0  0
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   16.7514    8.5353    0.4707 C   0  0  0  0  0
   16.2664    9.2731    1.3118 O   0  0  0  0  0
   18.0717    8.5644    0.2105 O   0  0  0  0  0
   15.3291    4.7476   -1.2707 N   0  0  0  0  0
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   11.6859    3.0247   -1.2807 H   0  0  0  0  0
   12.5520    2.8422    2.2596 H   0  0  0  0  0
   11.3503    2.4395    1.0301 H   0  0  0  0  0
   14.1689    1.2191    1.2570 H   0  0  0  0  0
   12.6457    0.4244    1.6821 H   0  0  0  0  0
   13.7347    5.9446   -0.7796 H   0  0  0  0  0
   16.1041    6.0298    1.1669 H   0  0  0  0  0
   14.6680    7.0137    1.2262 H   0  0  0  0  0
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   16.7150    7.0578   -1.0589 H   0  0  0  0  0
   18.4219    9.2211    0.8489 H   0  0  0  0  0
   15.0571    4.8189   -2.2461 H   0  0  0  0  0
   19.1006    3.3919   -1.1847 H   0  0  0  0  0
   14.8268    3.9411   -5.3051 H   0  0  0  0  0
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   21.0642    4.2783   -2.6454 H   0  0  0  0  0
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   22.7842    2.8244   -1.7753 H   0  0  0  0  0
   24.1795    1.3996   -3.0492 H   0  0  0  0  0
   22.5277   -0.2011   -4.1482 H   0  0  0  0  0
   22.1583    0.2824   -2.4966 H   0  0  0  0  0
   20.8378    1.4140   -5.0231 H   0  0  0  0  0
   20.1273    0.3183   -3.8226 H   0  0  0  0  0
   22.8922    2.4476   -5.6231 H   0  0  0  0  0
   24.1002    1.1602   -5.4987 H   0  0  0  0  0
   24.5178    2.8110   -5.0265 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL571929

>  <PubChem CID>
45485913

>  <Formula>
C32H44N6O6

>  <Molecular Weight>
608.740000

>  <IUPAC Name>
(4S)-4-[[6-(4-methylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CCC(CC4)C

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CCC(CC4)C

>  <InChI Std. ID>
InChI=1S/C32H44N6O6/c1-3-4-8-21-44-32(43)38-19-17-37(18-20-38)31(42)25(11-12-28(39)40)34-30(41)26-22-27(36-15-13-23(2)14-16-36)35-29(33-26)24-9-6-5-7-10-24/h5-7,9-10,22-23,25H,3-4,8,11-21H2,1-2H3,(H,34,41)(H,39,40)/t25-/m0/s1

>  <InChI Key>
BOUNEKAVTUBALA-VWLOTQADSA-N

