
 CHEMBL3735332

 76 77  0  0  0  0  0  0  0  0999 V2000
    8.0241    1.3461   -2.0426 C   0  0  0  0  0
    6.9428    0.6570   -1.3160 C   0  0  0  0  0
    5.6116    0.9243   -1.0737 C   0  0  0  0  0
    5.0666   -0.1035   -0.3057 N   0  0  0  0  0
    6.0846   -0.9271   -0.1211 C   0  0  0  0  0
    7.2537   -0.5228   -0.7066 O   0  0  0  0  0
    6.1433   -2.2282    0.6230 C   0  0  0  0  0
    5.8250   -2.0554    2.1180 C   0  0  0  0  0
    6.8202   -1.1714    2.9017 C   0  0  0  0  0
    6.3682   -1.0460    4.3594 C   0  0  0  0  0
    8.2501   -1.7137    2.8555 C   0  0  0  0  0
    5.1936   -3.1553    0.0085 N   0  0  0  0  0
    5.5794   -4.4112   -0.3987 C   0  0  0  0  0
    6.7201   -4.8363   -0.2484 O   0  0  0  0  0
    4.4672   -5.2287   -1.0284 C   0  0  0  0  0
    5.0138   -6.5572   -1.5513 C   0  0  0  0  0
    3.9581   -7.4379   -2.1708 C   0  0  0  0  0
    3.2927   -8.3980   -1.4004 C   0  0  0  0  0
    2.3557   -9.2501   -1.9906 C   0  0  0  0  0
    2.0633   -9.1564   -3.3527 C   0  0  0  0  0
    2.7077   -8.1869   -4.1203 C   0  0  0  0  0
    3.6477   -7.3316   -3.5319 C   0  0  0  0  0
    1.1446  -10.0637   -3.8042 O   0  0  0  0  0
    0.8487  -10.0416   -5.1949 C   0  0  0  0  0
    4.8639    2.0855   -1.5400 C   0  0  0  0  0
    5.3253    2.9232   -2.3073 O   0  0  0  0  0
    3.5913    2.1500   -1.0261 N   0  0  0  0  0
    2.6454    3.1880   -1.4281 C   0  0  0  0  0
    1.2572    2.8677   -0.8631 C   0  0  0  0  0
    0.1719    3.8583   -1.2997 C   0  0  0  0  0
   -1.2012    3.4962   -0.7276 C   0  0  0  0  0
   -1.6175    2.2078   -1.2725 N   0  0  0  0  0
   -2.7290    1.7135   -0.8867 C   0  0  0  0  0
   -3.6488    2.2038   -0.0265 N   0  0  0  0  0
   -3.1253    0.5087   -1.3496 N   0  0  0  0  0
    3.1342    4.5429   -0.9068 C   0  0  0  0  0
    3.5429    4.7927    0.2175 O   0  0  0  0  0
    3.0643    5.5161   -1.8386 O   0  0  0  0  0
    8.9443    0.7529   -2.0401 H   0  0  0  0  0
    8.2430    2.3118   -1.5770 H   0  0  0  0  0
    7.7389    1.5198   -3.0842 H   0  0  0  0  0
    7.1490   -2.6473    0.5174 H   0  0  0  0  0
    5.7863   -3.0484    2.5873 H   0  0  0  0  0
    4.8154   -1.6341    2.2274 H   0  0  0  0  0
    6.8211   -0.1629    2.4703 H   0  0  0  0  0
    6.4141   -2.0113    4.8750 H   0  0  0  0  0
    5.3400   -0.6750    4.4212 H   0  0  0  0  0
    7.0084   -0.3425    4.9032 H   0  0  0  0  0
    8.2886   -2.7591    3.1806 H   0  0  0  0  0
    8.9090   -1.1326    3.5099 H   0  0  0  0  0
    8.6671   -1.6543    1.8459 H   0  0  0  0  0
    4.2567   -2.8191   -0.1782 H   0  0  0  0  0
    4.0180   -4.6503   -1.8441 H   0  0  0  0  0
    3.6963   -5.4034   -0.2688 H   0  0  0  0  0
    5.5051   -7.1092   -0.7386 H   0  0  0  0  0
    5.8032   -6.3722   -2.2919 H   0  0  0  0  0
    3.5136   -8.5067   -0.3412 H   0  0  0  0  0
    1.8587  -10.0044   -1.3852 H   0  0  0  0  0
    2.5122   -8.0754   -5.1814 H   0  0  0  0  0
    4.1525   -6.5943   -4.1526 H   0  0  0  0  0
    0.3746   -9.0967   -5.4793 H   0  0  0  0  0
    0.1360  -10.8468   -5.3980 H   0  0  0  0  0
    1.7442  -10.2323   -5.7962 H   0  0  0  0  0
    3.3147    1.4125   -0.3870 H   0  0  0  0  0
    2.6290    3.2084   -2.5246 H   0  0  0  0  0
    1.3002    2.8417    0.2339 H   0  0  0  0  0
    0.9790    1.8558   -1.1845 H   0  0  0  0  0
    0.1206    3.8899   -2.3946 H   0  0  0  0  0
    0.4279    4.8672   -0.9560 H   0  0  0  0  0
   -1.9153    4.2780   -1.0125 H   0  0  0  0  0
   -1.1441    3.4580    0.3671 H   0  0  0  0  0
   -4.5958    1.9845   -0.3145 H   0  0  0  0  0
   -3.5498    3.1914    0.1693 H   0  0  0  0  0
   -2.3662    0.0734   -1.8639 H   0  0  0  0  0
   -3.4504   -0.1009   -0.6096 H   0  0  0  0  0
    3.4926    6.2860   -1.4123 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 57  1  0  0  0
 19 20  2  0  0  0
 19 58  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 59  1  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 28 36  1  0  0  0
 28 29  1  0  0  0
 28 65  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 29 67  1  0  0  0
 30 31  1  0  0  0
 30 68  1  0  0  0
 30 69  1  0  0  0
 31 32  1  0  0  0
 31 70  1  0  0  0
 31 71  1  0  0  0
 32 33  2  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34 72  1  0  0  0
 34 73  1  0  0  0
 35 74  1  0  0  0
 35 75  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3735332

>  <PubChem CID>
117637114

>  <Formula>
C26H38N6O6

>  <Molecular Weight>
530.626000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-[3-(4-methoxyphenyl)propanoylamino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(N=C(O1)C(CC(C)C)NC(=O)CCC2=CC=C(C=C2)OC)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
CC1=C(N=C(O1)[C@H](CC(C)C)NC(=O)CCC2=CC=C(C=C2)OC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H38N6O6/c1-15(2)14-20(30-21(33)12-9-17-7-10-18(37-4)11-8-17)24-32-22(16(3)38-24)23(34)31-19(25(35)36)6-5-13-29-26(27)28/h7-8,10-11,15,19-20H,5-6,9,12-14H2,1-4H3,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t19-,20-/m0/s1

>  <InChI Key>
MSWXLFVKDZHRQN-PMACEKPBSA-N

