
 CHEMBL288355

 69 71  0  0  0  0  0  0  0  0999 V2000
    1.8191    4.1510   -0.5460 C   0  0  0  0  0
    3.1341    3.3869   -0.6845 C   0  0  0  0  0
    3.4603    3.1087   -2.1433 C   0  0  0  0  0
    3.0884    1.8748   -2.7059 C   0  0  0  0  0
    3.3565    1.5877   -4.0455 C   0  0  0  0  0
    3.9991    2.5310   -4.8352 C   0  0  0  0  0
    4.3704    3.7627   -4.3088 C   0  0  0  0  0
    4.0939    4.0531   -2.9693 C   0  0  0  0  0
    4.2479    2.2084   -6.1359 O   0  0  0  0  0
    4.2121    4.1044   -0.0154 N   0  0  0  0  0
    4.9954    3.5044    0.9443 C   0  0  0  0  0
    4.8300    2.3418    1.3066 O   0  0  0  0  0
    6.1980    4.3417    1.4300 C   0  0  0  0  0
    6.3213    4.2408    2.9565 C   0  0  0  0  0
    5.0950    4.7907    3.6888 C   0  0  0  0  0
    5.1615    4.4669    5.1791 C   0  0  0  0  0
    3.9664    4.9766    5.8432 N   0  0  0  0  0
    2.9519    4.2172    5.9866 C   0  0  0  0  0
    2.7347    2.9480    5.5849 N   0  0  0  0  0
    1.8634    4.6793    6.6465 N   0  0  0  0  0
    7.3515    3.7356    0.7661 N   0  0  0  0  0
    8.6342    4.2457    0.8183 C   0  0  0  0  0
    8.8984    5.2916    1.4042 O   0  0  0  0  0
    9.6606    3.3788    0.0419 C   0  0  0  0  0
    9.4709    3.6548   -1.4502 C   0  0  0  0  0
    9.7655    4.9201   -1.9857 C   0  0  0  0  0
    9.5871    5.1706   -3.3452 C   0  0  0  0  0
    9.1003    4.1673   -4.1810 C   0  0  0  0  0
    8.7918    2.9122   -3.6596 C   0  0  0  0  0
    8.9782    2.6535   -2.3013 C   0  0  0  0  0
   11.1126    3.4513    0.5377 C   0  0  0  0  0
   11.4070    3.5990    1.9038 C   0  0  0  0  0
   12.7288    3.6092    2.3629 C   0  0  0  0  0
   13.7831    3.4508    1.4684 C   0  0  0  0  0
   13.5169    3.2647    0.1168 C   0  0  0  0  0
   12.1961    3.2500   -0.3406 C   0  0  0  0  0
    1.5693    4.2937    0.5115 H   0  0  0  0  0
    0.9935    3.6032   -1.0148 H   0  0  0  0  0
    1.8737    5.1414   -1.0105 H   0  0  0  0  0
    3.0037    2.4226   -0.1802 H   0  0  0  0  0
    2.5841    1.1230   -2.1009 H   0  0  0  0  0
    3.0646    0.6311   -4.4698 H   0  0  0  0  0
    4.8721    4.5069   -4.9196 H   0  0  0  0  0
    4.3829    5.0263   -2.5825 H   0  0  0  0  0
    4.6850    2.9627   -6.5636 H   0  0  0  0  0
    4.4442    5.0339   -0.3325 H   0  0  0  0  0
    6.1140    5.3852    1.1103 H   0  0  0  0  0
    7.2080    4.7886    3.2976 H   0  0  0  0  0
    6.4822    3.1932    3.2435 H   0  0  0  0  0
    4.1737    4.3687    3.2725 H   0  0  0  0  0
    5.0324    5.8766    3.5438 H   0  0  0  0  0
    6.0363    4.9539    5.6244 H   0  0  0  0  0
    5.3005    3.3913    5.3436 H   0  0  0  0  0
    3.3708    2.6198    4.8637 H   0  0  0  0  0
    1.7727    2.7866    5.3099 H   0  0  0  0  0
    2.0897    5.5744    7.0725 H   0  0  0  0  0
    1.5435    4.0274    7.3499 H   0  0  0  0  0
    7.1753    2.9302    0.1717 H   0  0  0  0  0
    9.3740    2.3329    0.2325 H   0  0  0  0  0
   10.1480    5.7114   -1.3417 H   0  0  0  0  0
    9.8334    6.1485   -3.7505 H   0  0  0  0  0
    8.9663    4.3629   -5.2412 H   0  0  0  0  0
    8.4099    2.1306   -4.3122 H   0  0  0  0  0
    8.7393    1.6640   -1.9167 H   0  0  0  0  0
   10.6103    3.7166    2.6366 H   0  0  0  0  0
   12.9324    3.7418    3.4221 H   0  0  0  0  0
   14.8095    3.4653    1.8247 H   0  0  0  0  0
   14.3337    3.1269   -0.5861 H   0  0  0  0  0
   12.0313    3.0792   -1.4025 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
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 22 24  1  0  0  0
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 24 25  1  0  0  0
 24 59  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
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 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 64  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 33 34  2  0  0  0
 33 66  1  0  0  0
 34 35  1  0  0  0
 34 67  1  0  0  0
 35 36  2  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL288355

>  <PubChem CID>
44288112

>  <Formula>
C28H33N5O3

>  <Molecular Weight>
487.604000

>  <IUPAC Name>
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[1-(4-hydroxyphenyl)ethyl]pentanamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3

>  <Isomeric SMILES>
CC(C1=CC=C(C=C1)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C28H33N5O3/c1-19(20-14-16-23(34)17-15-20)32-26(35)24(13-8-18-31-28(29)30)33-27(36)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,19,24-25,34H,8,13,18H2,1H3,(H,32,35)(H,33,36)(H4,29,30,31)

>  <InChI Key>
AOUQZUZEYSDMEZ-UHFFFAOYSA-N

