
 CHEMBL569908

 91 93  0  0  0  0  0  0  0  0999 V2000
   14.2476    5.0767    9.2492 C   0  0  0  0  0
   14.3286    5.2061    7.7358 C   0  0  0  0  0
   13.1030    4.6466    7.0090 C   0  0  0  0  0
   12.8234    3.1576    7.2462 C   0  0  0  0  0
   13.9453    2.2294    6.7824 C   0  0  0  0  0
   14.2059    2.3998    5.3807 O   0  0  0  0  0
   13.3952    1.6997    4.5424 C   0  0  0  0  0
   12.4989    0.9587    4.9248 O   0  0  0  0  0
   13.6830    1.9259    3.2132 N   0  0  0  0  0
   12.7900    1.3994    2.1812 C   0  0  0  0  0
   11.9799    2.5361    1.5403 C   0  0  0  0  0
   12.8466    3.6434    1.0924 N   0  0  0  0  0
   13.7972    4.1197    2.1101 C   0  0  0  0  0
   14.5904    2.9684    2.7456 C   0  0  0  0  0
   12.4305    4.3646   -0.0245 C   0  0  0  0  0
   11.3357    4.1272   -0.5503 O   0  0  0  0  0
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   12.9603    6.8089    0.3336 C   0  0  0  0  0
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   13.8704    8.5460   -2.5049 O   0  0  0  0  0
   11.8992    8.9081   -1.5210 O   0  0  0  0  0
   14.6868    5.3022   -0.6764 N   0  0  0  0  0
   15.1852    4.6362   -1.7933 C   0  0  0  0  0
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   16.6958    4.5935   -1.8974 C   0  0  0  0  0
   17.2265    3.9865   -2.9755 N   0  0  0  0  0
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   19.5315    5.6538   -0.0561 O   0  0  0  0  0
   18.9642    5.6527    1.2582 C   0  0  0  0  0
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   18.4032    2.2344   -4.8842 C   0  0  0  0  0
   15.1212    5.5447    9.7139 H   0  0  0  0  0
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   13.3517    5.5715    9.6371 H   0  0  0  0  0
   15.2412    4.7198    7.3749 H   0  0  0  0  0
   14.4252    6.2687    7.4823 H   0  0  0  0  0
   13.2214    4.8276    5.9335 H   0  0  0  0  0
   12.2180    5.2166    7.3184 H   0  0  0  0  0
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   12.6148    2.9748    8.3056 H   0  0  0  0  0
   13.7061    1.1836    7.0107 H   0  0  0  0  0
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   13.4212    0.9172    1.4258 H   0  0  0  0  0
   11.3962    2.1353    0.7052 H   0  0  0  0  0
   11.2754    2.9588    2.2681 H   0  0  0  0  0
   14.4960    4.8507    1.7116 H   0  0  0  0  0
   13.1986    4.6268    2.8780 H   0  0  0  0  0
   15.2475    2.5134    1.9960 H   0  0  0  0  0
   15.2209    3.3529    3.5513 H   0  0  0  0  0
   12.8826    5.7730   -1.5548 H   0  0  0  0  0
   13.2645    6.6360    1.3702 H   0  0  0  0  0
   11.8733    6.9620    0.3660 H   0  0  0  0  0
   14.7303    7.9752   -0.1548 H   0  0  0  0  0
   13.4316    8.9088    0.5623 H   0  0  0  0  0
   11.7316    9.1462   -2.4579 H   0  0  0  0  0
   15.3756    5.7440   -0.0770 H   0  0  0  0  0
   20.4468    4.5191   -2.1358 H   0  0  0  0  0
   17.9655    6.1070    1.2571 H   0  0  0  0  0
   19.5772    6.3216    1.8702 H   0  0  0  0  0
   18.3111    3.6231    1.2053 H   0  0  0  0  0
   18.3592    4.2814    2.8212 H   0  0  0  0  0
   21.2584    5.3134    2.7247 H   0  0  0  0  0
   22.0835    3.8249    3.0336 H   0  0  0  0  0
   19.5763    4.6869    4.5893 H   0  0  0  0  0
   21.2413    4.9403    5.1048 H   0  0  0  0  0
   20.6216    3.2961    4.9406 H   0  0  0  0  0
   19.4322    2.0280    3.2934 H   0  0  0  0  0
   21.0752    1.7589    2.7121 H   0  0  0  0  0
   18.6027    1.5710    0.9240 H   0  0  0  0  0
   19.5189    0.2412    1.6196 H   0  0  0  0  0
   20.2884    1.3070    0.4339 H   0  0  0  0  0
   20.9785    4.4033   -4.3947 H   0  0  0  0  0
   21.8684    3.1769   -6.3173 H   0  0  0  0  0
   20.5634    1.3421   -7.3568 H   0  0  0  0  0
   18.3335    0.7467   -6.4432 H   0  0  0  0  0
   17.4205    1.9526   -4.5065 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL569908

>  <PubChem CID>
45485854

>  <Formula>
C32H46N6O7

>  <Molecular Weight>
626.755000

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

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C32H46N6O7/c1-4-7-11-21-45-32(43)38-18-16-37(17-19-38)31(42)25(14-15-28(39)40)34-30(41)29-33-26(24-12-9-8-10-13-24)23-27(35-29)44-22-20-36(5-2)6-3/h8-10,12-13,23,25H,4-7,11,14-22H2,1-3H3,(H,34,41)(H,39,40)/t25-/m0/s1

>  <InChI Key>
BNZXFJZJPBMAII-VWLOTQADSA-N

