
 AC1NB6ST

 72 73  0  0  0  0  0  0  0  0999 V2000
    7.7889   -2.2523   -0.5141 C   0  0  0  0  0
    6.9831   -3.5278   -0.3084 C   0  0  0  0  0
    6.2858   -3.9588   -1.6171 C   0  0  0  0  0
    6.7547   -3.7648   -2.7338 O   0  0  0  0  0
    5.1098   -4.6414   -1.4127 N   0  0  0  0  0
    4.3164   -5.1762   -2.5030 C   0  0  0  0  0
    2.9724   -5.6891   -1.9681 C   0  0  0  0  0
    2.7451   -5.6736   -0.7534 O   0  0  0  0  0
    2.0230   -6.1481   -2.8791 N   0  0  0  0  0
    0.7841   -6.6814   -2.3172 C   0  0  0  0  0
    2.2747   -6.3774   -4.3272 C   0  0  0  0  0
    2.3156   -7.8690   -4.7225 C   0  0  0  0  0
    3.5071   -8.6058   -4.1567 C   0  0  0  0  0
    3.3726   -9.4117   -3.0189 C   0  0  0  0  0
    4.4771  -10.0771   -2.4863 C   0  0  0  0  0
    5.7262   -9.9470   -3.0883 C   0  0  0  0  0
    5.8712   -9.1538   -4.2245 C   0  0  0  0  0
    4.7675   -8.4863   -4.7583 C   0  0  0  0  0
    1.2060   -5.6347   -5.1654 C   0  0  0  0  0
    0.3600   -6.2159   -5.8431 O   0  0  0  0  0
    1.2820   -4.2585   -5.0912 N   0  0  0  0  0
    0.3458   -3.3923   -5.7834 C   0  0  0  0  0
    0.9144   -2.8165   -7.0805 C   0  0  0  0  0
   -0.0357   -1.9631   -7.7098 O   0  0  0  0  0
    7.8411   -4.5967    0.1862 N   0  0  0  0  0
    7.3228   -5.6501    0.9100 C   0  0  0  0  0
    6.1272   -5.7467    1.1678 O   0  0  0  0  0
    8.3961   -6.6527    1.3898 C   0  0  0  0  0
    7.7403   -7.7554    2.2407 C   0  0  0  0  0
    8.7167   -8.7050    2.9020 C   0  0  0  0  0
    9.5133   -8.2766    3.9754 C   0  0  0  0  0
   10.3849   -9.1650    4.6108 C   0  0  0  0  0
   10.4585  -10.4822    4.1722 C   0  0  0  0  0
    9.6819  -10.9223    3.1062 C   0  0  0  0  0
    8.8109  -10.0341    2.4721 C   0  0  0  0  0
   11.2836  -11.3878    4.7706 O   0  0  0  0  0
    9.1323   -7.1701    0.2100 N   0  0  0  0  0
    8.1961   -1.8972    0.4384 H   0  0  0  0  0
    7.1613   -1.4580   -0.9326 H   0  0  0  0  0
    8.6308   -2.4106   -1.1967 H   0  0  0  0  0
    6.2084   -3.3265    0.4423 H   0  0  0  0  0
    4.9032   -4.9895   -0.4730 H   0  0  0  0  0
    4.8806   -5.9916   -2.9589 H   0  0  0  0  0
    4.1489   -4.3744   -3.2298 H   0  0  0  0  0
    0.5155   -6.1652   -1.3913 H   0  0  0  0  0
    0.9304   -7.7398   -2.0854 H   0  0  0  0  0
   -0.0411   -6.5737   -3.0244 H   0  0  0  0  0
    3.2322   -5.9261   -4.6054 H   0  0  0  0  0
    2.3542   -7.9596   -5.8169 H   0  0  0  0  0
    1.3896   -8.3795   -4.4289 H   0  0  0  0  0
    2.4054   -9.5330   -2.5371 H   0  0  0  0  0
    4.3596  -10.6993   -1.6027 H   0  0  0  0  0
    6.5848  -10.4700   -2.6759 H   0  0  0  0  0
    6.8450   -9.0577   -4.6983 H   0  0  0  0  0
    4.9004   -7.8782   -5.6503 H   0  0  0  0  0
    1.9809   -3.8313   -4.4965 H   0  0  0  0  0
    0.0836   -2.5795   -5.0982 H   0  0  0  0  0
   -0.5825   -3.9339   -5.9972 H   0  0  0  0  0
    1.1970   -3.6065   -7.7841 H   0  0  0  0  0
    1.8099   -2.2219   -6.8715 H   0  0  0  0  0
   -0.7606   -2.5257   -8.0355 H   0  0  0  0  0
    8.7221   -4.7882   -0.2864 H   0  0  0  0  0
    9.1061   -6.0852    2.0038 H   0  0  0  0  0
    7.0262   -8.3237    1.6298 H   0  0  0  0  0
    7.1366   -7.2961    3.0356 H   0  0  0  0  0
    9.4492   -7.2519    4.3356 H   0  0  0  0  0
   10.9861   -8.8160    5.4445 H   0  0  0  0  0
    9.7451  -11.9551    2.7796 H   0  0  0  0  0
    8.1958  -10.3979    1.6505 H   0  0  0  0  0
   11.7248  -10.9567    5.5205 H   0  0  0  0  0
    8.4902   -7.7364   -0.3478 H   0  0  0  0  0
    9.8377   -7.8309    0.5462 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 25  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 15 16  2  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 17 18  2  0  0  0
 17 54  1  0  0  0
 18 55  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 37  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 68  1  0  0  0
 35 69  1  0  0  0
 36 70  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
M  END

>  <Chemical Name>
AC1NB6ST

>  <PubChem CID>
4488326

>  <Formula>
C26H35N5O6

>  <Molecular Weight>
513.595000

>  <IUPAC Name>
2-amino-N-[1-[[2-[[1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NCCO)NC(=O)C(CC2=CC=C(C=C2)O)N

>  <Isomeric SMILES>
CC(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NCCO)NC(=O)C(CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)

>  <InChI Key>
HPZJMUBDEAMBFI-UHFFFAOYSA-N

