
 CHEMBL368853

 72 75  0  0  0  0  0  0  0  0999 V2000
    4.1970    3.0996   -2.4595 C   0  0  0  0  0
    4.3291    2.6217   -1.0713 C   0  0  0  0  0
    4.0516    3.1425    0.1786 C   0  0  0  0  0
    4.3930    2.2006    1.1399 N   0  0  0  0  0
    4.8537    1.1746    0.4509 C   0  0  0  0  0
    4.8444    1.3686   -0.9045 O   0  0  0  0  0
    5.3673   -0.1500    0.9412 C   0  0  0  0  0
    5.3734   -0.1947    2.4845 C   0  0  0  0  0
    5.8404   -1.5108    3.0371 C   0  0  0  0  0
    7.1501   -1.9037    3.2344 C   0  0  0  0  0
    7.1470   -3.1819    3.7275 N   0  0  0  0  0
    5.8552   -3.6460    3.8469 C   0  0  0  0  0
    5.3563   -4.8874    4.2740 C   0  0  0  0  0
    3.9705   -5.0660    4.2999 C   0  0  0  0  0
    3.1097   -4.0383    3.9304 C   0  0  0  0  0
    3.6159   -2.8048    3.5097 C   0  0  0  0  0
    5.0122   -2.6047    3.4503 C   0  0  0  0  0
    8.3328   -3.9270    4.0878 C   0  0  0  0  0
    4.5460   -1.2178    0.3622 N   0  0  0  0  0
    4.9558   -1.9034   -0.7557 C   0  0  0  0  0
    5.9604   -1.6025   -1.4021 O   0  0  0  0  0
    4.0932   -3.1180   -1.1385 C   0  0  0  0  0
    3.1770   -2.7925   -2.3290 C   0  0  0  0  0
    2.3432   -3.9937   -2.8350 C   0  0  0  0  0
    1.2928   -4.4430   -1.8184 C   0  0  0  0  0
    1.6596   -3.6484   -4.1607 C   0  0  0  0  0
    5.0532   -4.1513   -1.5101 N   0  0  0  0  0
    5.0213   -5.4005   -0.9434 C   0  0  0  0  0
    4.2084   -5.7210   -0.0879 O   0  0  0  0  0
    5.9309   -6.2281   -1.5651 N   0  0  0  0  0
    6.0533   -7.6118   -1.3464 C   0  0  0  0  0
    6.5621   -8.3862   -2.3914 C   0  0  0  0  0
    6.6229   -9.7683   -2.2544 C   0  0  0  0  0
    6.2201  -10.3946   -1.0812 C   0  0  0  0  0
    5.7561   -9.6218   -0.0198 C   0  0  0  0  0
    5.6722   -8.2326   -0.1529 C   0  0  0  0  0
    7.0612  -10.5099   -3.2809 F   0  0  0  0  0
    3.4945    4.4455    0.5000 C   0  0  0  0  0
    3.3578    4.9109    1.6229 O   0  0  0  0  0
    3.0924    5.1759   -0.5676 O   0  0  0  0  0
    4.6879    2.4180   -3.1614 H   0  0  0  0  0
    4.6560    4.0857   -2.5765 H   0  0  0  0  0
    3.1416    3.1703   -2.7399 H   0  0  0  0  0
    6.3983   -0.2670    0.5849 H   0  0  0  0  0
    4.3695    0.0195    2.8747 H   0  0  0  0  0
    6.0237    0.6015    2.8724 H   0  0  0  0  0
    8.0793   -1.3755    3.0610 H   0  0  0  0  0
    6.0183   -5.6946    4.5690 H   0  0  0  0  0
    3.5604   -6.0227    4.6147 H   0  0  0  0  0
    2.0347   -4.1961    3.9657 H   0  0  0  0  0
    2.9302   -2.0097    3.2355 H   0  0  0  0  0
    9.2174   -3.4182    3.6966 H   0  0  0  0  0
    8.2683   -4.9289    3.6565 H   0  0  0  0  0
    8.3830   -3.9785    5.1791 H   0  0  0  0  0
    3.7667   -1.5655    0.9044 H   0  0  0  0  0
    3.5076   -3.4317   -0.2691 H   0  0  0  0  0
    3.7961   -2.4249   -3.1596 H   0  0  0  0  0
    2.5086   -1.9642   -2.0606 H   0  0  0  0  0
    3.0100   -4.8420   -3.0328 H   0  0  0  0  0
    0.5820   -3.6393   -1.6018 H   0  0  0  0  0
    1.7491   -4.7567   -0.8761 H   0  0  0  0  0
    0.7262   -5.2987   -2.2034 H   0  0  0  0  0
    0.9821   -2.7958   -4.0503 H   0  0  0  0  0
    1.0763   -4.4999   -4.5306 H   0  0  0  0  0
    2.4013   -3.3996   -4.9268 H   0  0  0  0  0
    5.9458   -3.8118   -1.8496 H   0  0  0  0  0
    6.2783   -5.8718   -2.4429 H   0  0  0  0  0
    6.8715   -7.9434   -3.3301 H   0  0  0  0  0
    6.2675  -11.4753   -1.0035 H   0  0  0  0  0
    5.4473  -10.0941    0.9088 H   0  0  0  0  0
    5.3075   -7.6518    0.6906 H   0  0  0  0  0
    2.7436    5.9887   -0.1449 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 19  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 63  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 68  1  0  0  0
 33 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 34 69  1  0  0  0
 35 36  2  0  0  0
 35 70  1  0  0  0
 36 71  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL368853

>  <PubChem CID>
44386535

>  <Formula>
C29H32FN5O5

>  <Molecular Weight>
549.603000

>  <IUPAC Name>
2-[(1R)-1-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N=C(O1)C(CC2=CN(C3=CC=CC=C32)C)NC(=O)C(CC(C)C)NC(=O)NC4=CC(=CC=C4)F)C(=O)O

>  <Isomeric SMILES>
CC1=C(N=C(O1)[C@@H](CC2=CN(C3=CC=CC=C32)C)NC(=O)[C@H](CC(C)C)NC(=O)NC4=CC(=CC=C4)F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H32FN5O5/c1-16(2)12-22(33-29(39)31-20-9-7-8-19(30)14-20)26(36)32-23(27-34-25(28(37)38)17(3)40-27)13-18-15-35(4)24-11-6-5-10-21(18)24/h5-11,14-16,22-23H,12-13H2,1-4H3,(H,32,36)(H,37,38)(H2,31,33,39)/t22-,23+/m0/s1

>  <InChI Key>
CEZABYWXBHMBEC-XZOQPEGZSA-N

