
 CHEMBL569629

 89 92  0  0  0  0  0  0  0  0999 V2000
    3.9121    2.5329    3.7198 C   0  0  0  0  0
    3.1646    1.7643    2.6438 C   0  0  0  0  0
    3.4551    2.2061    1.2056 C   0  0  0  0  0
    4.8744    1.9395    0.6986 C   0  0  0  0  0
    5.8820    3.0153    1.0869 C   0  0  0  0  0
    7.1736    2.6781    0.5549 O   0  0  0  0  0
    7.6152    3.4085   -0.5011 C   0  0  0  0  0
    6.9396    4.2511   -1.0817 O   0  0  0  0  0
    8.9394    3.1366   -0.8114 N   0  0  0  0  0
    9.6633    4.1115   -1.6308 C   0  0  0  0  0
   10.4168    5.1032   -0.7148 C   0  0  0  0  0
   11.2673    4.3710    0.2519 N   0  0  0  0  0
   10.5397    3.3544    1.0341 C   0  0  0  0  0
    9.8048    2.3777    0.1011 C   0  0  0  0  0
   12.6595    4.3278    0.2350 C   0  0  0  0  0
   13.2832    3.4592    0.8558 O   0  0  0  0  0
   13.4204    5.4867   -0.4512 C   0  0  0  0  0
   13.4314    6.6995    0.4952 C   0  0  0  0  0
   14.2289    7.8882   -0.0407 C   0  0  0  0  0
   13.6448    8.3823   -1.3307 C   0  0  0  0  0
   12.5443    8.8906   -1.4661 O   0  0  0  0  0
   14.4319    8.1335   -2.3905 O   0  0  0  0  0
   14.7842    5.0934   -0.7775 N   0  0  0  0  0
   15.1555    4.7023   -2.0446 C   0  0  0  0  0
   14.3628    4.5646   -2.9703 O   0  0  0  0  0
   16.6275    4.5049   -2.2368 C   0  0  0  0  0
   17.0899    4.0629   -3.4538 C   0  0  0  0  0
   18.4564    4.0291   -3.6040 C   0  0  0  0  0
   19.2803    4.4037   -2.6126 N   0  0  0  0  0
   18.7401    4.8091   -1.4461 C   0  0  0  0  0
   17.4221    4.8667   -1.2028 N   0  0  0  0  0
   19.6695    5.2399   -0.3802 C   0  0  0  0  0
   19.2050    5.6992    0.8674 C   0  0  0  0  0
   20.0891    6.1087    1.8721 C   0  0  0  0  0
   21.4627    6.0696    1.6522 C   0  0  0  0  0
   21.9529    5.6238    0.4295 C   0  0  0  0  0
   21.0661    5.2152   -0.5718 C   0  0  0  0  0
   18.9833    3.6062   -4.8440 N   0  0  0  0  0
   19.1489    2.1360   -4.8505 C   0  0  0  0  0
   19.6421    1.6559   -6.2311 C   0  0  0  0  0
   20.7980    2.4086   -6.7432 N   0  0  0  0  0
   20.7267    3.8664   -6.5692 C   0  0  0  0  0
   20.2631    4.2803   -5.1637 C   0  0  0  0  0
   21.6088    1.9393   -7.7708 C   0  0  0  0  0
   22.3580    2.6749   -8.4141 O   0  0  0  0  0
   21.5777    0.4585   -8.0538 C   0  0  0  0  0
    3.4395    2.3725    4.6943 H   0  0  0  0  0
    3.9133    3.6086    3.5184 H   0  0  0  0  0
    4.9448    2.1840    3.8070 H   0  0  0  0  0
    2.0899    1.8956    2.8210 H   0  0  0  0  0
    3.3687    0.6930    2.7552 H   0  0  0  0  0
    3.1992    3.2649    1.0796 H   0  0  0  0  0
    2.7655    1.6476    0.5587 H   0  0  0  0  0
    4.8460    1.8901   -0.3981 H   0  0  0  0  0
    5.2253    0.9531    1.0248 H   0  0  0  0  0
    6.0151    3.0611    2.1681 H   0  0  0  0  0
    5.5455    4.0081    0.7683 H   0  0  0  0  0
    8.9799    4.6513   -2.2940 H   0  0  0  0  0
   10.3729    3.5552   -2.2544 H   0  0  0  0  0
   10.9832    5.8048   -1.3248 H   0  0  0  0  0
    9.6993    5.6851   -0.1242 H   0  0  0  0  0
   11.2085    2.8074    1.7044 H   0  0  0  0  0
    9.8172    3.8954    1.6577 H   0  0  0  0  0
   10.5241    1.8247   -0.5141 H   0  0  0  0  0
    9.2334    1.6486    0.6826 H   0  0  0  0  0
   12.9321    5.7375   -1.3930 H   0  0  0  0  0
   13.8591    6.4067    1.4634 H   0  0  0  0  0
   12.3999    7.0136    0.6988 H   0  0  0  0  0
   15.2850    7.6304   -0.1808 H   0  0  0  0  0
   14.2097    8.7159    0.6770 H   0  0  0  0  0
   13.9049    8.4110   -3.1687 H   0  0  0  0  0
   15.4690    4.9742   -0.0365 H   0  0  0  0  0
   16.4207    3.8024   -4.2628 H   0  0  0  0  0
   18.1365    5.7436    1.0694 H   0  0  0  0  0
   19.7020    6.4580    2.8260 H   0  0  0  0  0
   22.1501    6.3870    2.4319 H   0  0  0  0  0
   23.0246    5.5926    0.2497 H   0  0  0  0  0
   21.4798    4.8729   -1.5195 H   0  0  0  0  0
   18.1993    1.6337   -4.6276 H   0  0  0  0  0
   19.8769    1.8343   -4.0847 H   0  0  0  0  0
   19.8838    0.5911   -6.1672 H   0  0  0  0  0
   18.8415    1.7709   -6.9721 H   0  0  0  0  0
   21.7044    4.3162   -6.7746 H   0  0  0  0  0
   20.0245    4.2423   -7.3239 H   0  0  0  0  0
   21.0425    4.0078   -4.4391 H   0  0  0  0  0
   20.1364    5.3698   -5.1415 H   0  0  0  0  0
   21.9961   -0.0874   -7.2041 H   0  0  0  0  0
   22.1890    0.2481   -8.9372 H   0  0  0  0  0
   20.5612    0.1204   -8.2674 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  2 51  1  0  0  0
  3  4  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  4  5  1  0  0  0
  4 54  1  0  0  0
  4 55  1  0  0  0
  5  6  1  0  0  0
  5 56  1  0  0  0
  5 57  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 58  1  0  0  0
 10 59  1  0  0  0
 11 12  1  0  0  0
 11 60  1  0  0  0
 11 61  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 62  1  0  0  0
 13 63  1  0  0  0
 14 64  1  0  0  0
 14 65  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 23  1  0  0  0
 17 18  1  0  0  0
 17 66  1  0  0  0
 18 19  1  0  0  0
 18 67  1  0  0  0
 18 68  1  0  0  0
 19 20  1  0  0  0
 19 69  1  0  0  0
 19 70  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 71  1  0  0  0
 23 24  1  0  0  0
 23 72  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 73  1  0  0  0
 28 29  2  0  0  0
 28 38  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 74  1  0  0  0
 34 35  2  0  0  0
 34 75  1  0  0  0
 35 36  1  0  0  0
 35 76  1  0  0  0
 36 37  2  0  0  0
 36 77  1  0  0  0
 37 78  1  0  0  0
 38 43  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 79  1  0  0  0
 39 80  1  0  0  0
 40 41  1  0  0  0
 40 81  1  0  0  0
 40 82  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  1  0  0  0
 42 83  1  0  0  0
 42 84  1  0  0  0
 43 85  1  0  0  0
 43 86  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 87  1  0  0  0
 46 88  1  0  0  0
 46 89  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL569629

>  <PubChem CID>
45485902

>  <Formula>
C32H43N7O7

>  <Molecular Weight>
637.738000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C(=O)C

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C(=O)C

>  <InChI Std. ID>
InChI=1S/C32H43N7O7/c1-3-4-8-21-46-32(45)39-19-17-38(18-20-39)31(44)25(11-12-28(41)42)34-30(43)26-22-27(37-15-13-36(14-16-37)23(2)40)35-29(33-26)24-9-6-5-7-10-24/h5-7,9-10,22,25H,3-4,8,11-21H2,1-2H3,(H,34,43)(H,41,42)/t25-/m0/s1

>  <InChI Key>
ARMSCLSZFVRRFC-VWLOTQADSA-N

