
 CHEMBL3735240

 79 81  0  0  0  0  0  0  0  0999 V2000
    0.5679   -0.0298   -0.5753 C   0  0  0  0  0
    2.0544   -0.1287   -0.2563 C   0  0  0  0  0
    2.7000    1.1938    0.2292 C   0  0  0  0  0
    1.9065    1.7835    1.4073 C   0  0  0  0  0
    4.1937    0.9779    0.6195 C   0  0  0  0  0
    5.0015    0.3833   -0.5075 C   0  0  0  0  0
    5.3641    0.9054   -1.6714 N   0  0  0  0  0
    6.0331   -0.1426   -2.3035 C   0  0  0  0  0
    6.0730   -1.2274   -1.4593 C   0  0  0  0  0
    5.4196   -0.9072   -0.3144 O   0  0  0  0  0
    6.5832   -0.1188   -3.6544 C   0  0  0  0  0
    7.0841   -1.1070   -4.1818 O   0  0  0  0  0
    6.4791    1.0989   -4.2797 N   0  0  0  0  0
    7.0898    1.3552   -5.5901 C   0  0  0  0  0
    6.1717    2.3097   -6.3578 C   0  0  0  0  0
    6.5533    2.5252   -7.8269 C   0  0  0  0  0
    5.4987    3.3504   -8.5701 C   0  0  0  0  0
    5.3708    4.6460   -7.9100 N   0  0  0  0  0
    4.4701    5.4553   -8.3157 C   0  0  0  0  0
    3.5773    5.3299   -9.3206 N   0  0  0  0  0
    4.3039    6.6405   -7.6917 N   0  0  0  0  0
    8.5216    1.9002   -5.4502 C   0  0  0  0  0
    9.2915    2.1656   -6.3632 O   0  0  0  0  0
    8.9289    2.0805   -4.1742 O   0  0  0  0  0
    4.8385    2.2320    1.0037 N   0  0  0  0  0
    5.0916    2.5531    2.3237 C   0  0  0  0  0
    4.7636    1.8219    3.2534 O   0  0  0  0  0
    5.7386    3.9260    2.5120 C   0  0  0  0  0
    4.6470    5.0014    2.4614 C   0  0  0  0  0
    6.6317    4.0118    3.7421 C   0  0  0  0  0
    6.1552    4.4229    4.9978 C   0  0  0  0  0
    7.0238    4.6058    6.0903 C   0  0  0  0  0
    8.4002    4.3359    5.9359 C   0  0  0  0  0
    8.8626    3.8513    4.7039 C   0  0  0  0  0
    7.9913    3.6928    3.6226 C   0  0  0  0  0
    9.2803    4.5707    7.0098 C   0  0  0  0  0
    8.8100    5.0806    8.2214 C   0  0  0  0  0
    7.4442    5.3112    8.3795 C   0  0  0  0  0
    6.5568    5.0740    7.3272 C   0  0  0  0  0
    9.5740    5.3892    9.3137 O   0  0  0  0  0
   10.9839    5.3957    9.1257 C   0  0  0  0  0
    0.2282   -0.9484   -1.0648 H   0  0  0  0  0
    0.3609    0.8095   -1.2461 H   0  0  0  0  0
   -0.0292    0.0913    0.3338 H   0  0  0  0  0
    2.5616   -0.4662   -1.1677 H   0  0  0  0  0
    2.2010   -0.9130    0.4965 H   0  0  0  0  0
    2.6512    1.9188   -0.5953 H   0  0  0  0  0
    1.8589    1.0765    2.2426 H   0  0  0  0  0
    0.8823    2.0330    1.1129 H   0  0  0  0  0
    2.3508    2.7139    1.7718 H   0  0  0  0  0
    4.2332    0.2879    1.4717 H   0  0  0  0  0
    6.4819   -2.2249   -1.5278 H   0  0  0  0  0
    6.2506    1.8858   -3.6818 H   0  0  0  0  0
    7.1721    0.3990   -6.1201 H   0  0  0  0  0
    6.1409    3.2752   -5.8376 H   0  0  0  0  0
    5.1497    1.9072   -6.3252 H   0  0  0  0  0
    6.6673    1.5573   -8.3292 H   0  0  0  0  0
    7.5147    3.0451   -7.8940 H   0  0  0  0  0
    4.5440    2.8105   -8.5662 H   0  0  0  0  0
    5.8202    3.4822   -9.6099 H   0  0  0  0  0
    3.7968    4.5936   -9.9792 H   0  0  0  0  0
    3.4221    6.2086   -9.8018 H   0  0  0  0  0
    4.8623    6.6604   -6.8436 H   0  0  0  0  0
    3.3318    6.8324   -7.4832 H   0  0  0  0  0
    9.8610    2.3686   -4.2738 H   0  0  0  0  0
    5.1279    2.8522    0.2577 H   0  0  0  0  0
    6.3863    4.1076    1.6423 H   0  0  0  0  0
    3.8713    4.8300    3.2163 H   0  0  0  0  0
    4.1451    5.0010    1.4876 H   0  0  0  0  0
    5.0670    6.0003    2.6229 H   0  0  0  0  0
    5.0954    4.6270    5.1341 H   0  0  0  0  0
    9.9145    3.6104    4.5682 H   0  0  0  0  0
    8.3928    3.3342    2.6771 H   0  0  0  0  0
   10.3352    4.3578    6.8706 H   0  0  0  0  0
    7.0680    5.6942    9.3248 H   0  0  0  0  0
    5.4990    5.2762    7.4774 H   0  0  0  0  0
   11.4415    5.7896   10.0384 H   0  0  0  0  0
   11.2760    6.0529    8.2992 H   0  0  0  0  0
   11.3607    4.3793    8.9744 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  5  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5 25  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 17 18  1  0  0  0
 17 59  1  0  0  0
 17 60  1  0  0  0
 18 19  2  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 65  1  0  0  0
 25 26  1  0  0  0
 25 66  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 29 68  1  0  0  0
 29 69  1  0  0  0
 29 70  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 71  1  0  0  0
 32 39  1  0  0  0
 32 33  2  0  0  0
 33 36  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 72  1  0  0  0
 35 73  1  0  0  0
 36 37  2  0  0  0
 36 74  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 75  1  0  0  0
 39 76  1  0  0  0
 40 41  1  0  0  0
 41 77  1  0  0  0
 41 78  1  0  0  0
 41 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3735240

>  <PubChem CID>
71565510

>  <Formula>
C29H38N6O6

>  <Molecular Weight>
566.659000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[2-(6-methoxynaphthalen-2-yl)propanoylamino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C)C(C1=NC(=CO1)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(C)C2=CC3=C(C=C2)C=C(C=C3)OC

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C1=NC(=CO1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)C(C)C2=CC3=C(C=C2)C=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C29H38N6O6/c1-5-16(2)24(35-25(36)17(3)18-8-9-20-14-21(40-4)11-10-19(20)13-18)27-34-23(15-41-27)26(37)33-22(28(38)39)7-6-12-32-29(30)31/h8-11,13-17,22,24H,5-7,12H2,1-4H3,(H,33,37)(H,35,36)(H,38,39)(H4,30,31,32)/t16-,17?,22-,24-/m0/s1

>  <InChI Key>
IBHXZAXPGNLUTB-HUVXLGDGSA-N

