
 CHEMBL570423

 78 80  0  0  0  0  0  0  0  0999 V2000
   17.6634   -5.2273    0.5655 C   0  0  0  0  0
   17.5517   -3.7766    1.0102 C   0  0  0  0  0
   18.2818   -2.8398    0.0469 C   0  0  0  0  0
   18.2019   -1.3670    0.4541 C   0  0  0  0  0
   16.7915   -0.7890    0.3647 C   0  0  0  0  0
   16.8608    0.6159    0.6700 O   0  0  0  0  0
   15.9918    1.4181   -0.0045 C   0  0  0  0  0
   15.1943    1.0134   -0.8399 O   0  0  0  0  0
   16.1045    2.7449    0.3638 N   0  0  0  0  0
   15.1785    3.7313   -0.1798 C   0  0  0  0  0
   14.2114    4.2273    0.9082 C   0  0  0  0  0
   14.9071    4.6435    2.1418 N   0  0  0  0  0
   15.9536    3.7202    2.6217 C   0  0  0  0  0
   16.8824    3.2192    1.5042 C   0  0  0  0  0
   14.4082    5.5691    3.0582 C   0  0  0  0  0
   14.9179    5.6980    4.1782 O   0  0  0  0  0
   13.1770    6.4296    2.6790 C   0  0  0  0  0
   11.8759    5.6625    2.9290 C   0  0  0  0  0
   10.6483    6.4431    2.4671 C   0  0  0  0  0
    9.3967    5.6812    2.7840 C   0  0  0  0  0
    8.7770    5.7135    3.8336 O   0  0  0  0  0
    9.0132    4.8697    1.7819 O   0  0  0  0  0
   13.2159    7.6371    3.5038 N   0  0  0  0  0
   13.1268    8.9006    2.9672 C   0  0  0  0  0
   12.8578    9.1164    1.7922 O   0  0  0  0  0
   13.4236   10.0207    3.9112 C   0  0  0  0  0
   13.7086   11.2587    3.3910 C   0  0  0  0  0
   14.0917   12.1971    4.3119 C   0  0  0  0  0
   14.1476   11.9562    5.6337 N   0  0  0  0  0
   13.7822   10.7290    6.0496 C   0  0  0  0  0
   13.4430    9.7205    5.2301 N   0  0  0  0  0
   13.7369   10.4857    7.5029 C   0  0  0  0  0
   14.5432   11.2205    8.3940 C   0  0  0  0  0
   14.4964   10.9966    9.7727 C   0  0  0  0  0
   13.6312   10.0406   10.2968 C   0  0  0  0  0
   12.8150    9.3069    9.4413 C   0  0  0  0  0
   12.8718    9.5241    8.0600 C   0  0  0  0  0
   14.5472   13.8278    3.7688 S   0  0  0  0  0
   16.3660   13.6576    3.8159 C   0  0  0  0  0
   16.9251   12.6882    2.7726 C   0  0  0  0  0
   16.5616   13.0455    1.4435 O   0  0  0  0  0
   17.1752   -5.8847    1.2920 H   0  0  0  0  0
   18.7102   -5.5349    0.4780 H   0  0  0  0  0
   17.1786   -5.3761   -0.4047 H   0  0  0  0  0
   17.9746   -3.6741    2.0162 H   0  0  0  0  0
   16.4907   -3.5136    1.0738 H   0  0  0  0  0
   17.8806   -2.9618   -0.9667 H   0  0  0  0  0
   19.3394   -3.1286    0.0028 H   0  0  0  0  0
   18.8623   -0.7835   -0.2003 H   0  0  0  0  0
   18.5963   -1.2290    1.4685 H   0  0  0  0  0
   16.1362   -1.2506    1.1082 H   0  0  0  0  0
   16.3840   -0.9742   -0.6348 H   0  0  0  0  0
   14.6141    3.3256   -1.0257 H   0  0  0  0  0
   15.7819    4.5670   -0.5534 H   0  0  0  0  0
   13.6078    5.0417    0.5042 H   0  0  0  0  0
   13.5309    3.4170    1.1950 H   0  0  0  0  0
   16.5579    4.1969    3.4010 H   0  0  0  0  0
   15.4308    2.8723    3.0808 H   0  0  0  0  0
   17.5080    4.0443    1.1426 H   0  0  0  0  0
   17.5501    2.4461    1.8945 H   0  0  0  0  0
   13.2619    6.7309    1.6317 H   0  0  0  0  0
   11.7813    5.4290    3.9982 H   0  0  0  0  0
   11.8978    4.6939    2.4172 H   0  0  0  0  0
   10.6879    6.6439    1.3904 H   0  0  0  0  0
   10.5701    7.4162    2.9647 H   0  0  0  0  0
    8.1996    4.4417    2.1250 H   0  0  0  0  0
   13.5580    7.5500    4.4599 H   0  0  0  0  0
   13.6821   11.4593    2.3276 H   0  0  0  0  0
   15.2223   11.9793    8.0103 H   0  0  0  0  0
   15.1355   11.5741   10.4385 H   0  0  0  0  0
   13.5898    9.8701   11.3698 H   0  0  0  0  0
   12.1297    8.5659    9.8457 H   0  0  0  0  0
   12.2162    8.9421    7.4139 H   0  0  0  0  0
   16.6818   13.3582    4.8203 H   0  0  0  0  0
   16.7690   14.6574    3.6239 H   0  0  0  0  0
   16.5907   11.6621    2.9522 H   0  0  0  0  0
   18.0190   12.6812    2.8258 H   0  0  0  0  0
   16.8198   13.9722    1.2984 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  5 52  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 53  1  0  0  0
 10 54  1  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 59  1  0  0  0
 14 60  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 61  1  0  0  0
 18 19  1  0  0  0
 18 62  1  0  0  0
 18 63  1  0  0  0
 19 20  1  0  0  0
 19 64  1  0  0  0
 19 65  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 66  1  0  0  0
 23 24  1  0  0  0
 23 67  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 68  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 69  1  0  0  0
 34 35  2  0  0  0
 34 70  1  0  0  0
 35 36  1  0  0  0
 35 71  1  0  0  0
 36 37  2  0  0  0
 36 72  1  0  0  0
 37 73  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 74  1  0  0  0
 39 75  1  0  0  0
 40 41  1  0  0  0
 40 76  1  0  0  0
 40 77  1  0  0  0
 41 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL570423

>  <PubChem CID>
45485880

>  <Formula>
C28H37N5O7S

>  <Molecular Weight>
587.692000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <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)SCCO

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

>  <InChI Std. ID>
InChI=1S/C28H37N5O7S/c1-2-3-7-17-40-28(39)33-14-12-32(13-15-33)27(38)21(10-11-24(35)36)30-26(37)22-19-23(41-18-16-34)31-25(29-22)20-8-5-4-6-9-20/h4-6,8-9,19,21,34H,2-3,7,10-18H2,1H3,(H,30,37)(H,35,36)/t21-/m0/s1

>  <InChI Key>
BHRRQKCXMMILKK-NRFANRHFSA-N

