
 CHEMBL291634

 63 66  0  0  0  0  0  0  0  0999 V2000
    3.7738    0.2991   -0.0113 C   0  0  0  0  0
    3.1554    0.4612   -1.3196 N   0  0  0  0  0
    1.7497    0.8706   -1.3236 C   0  0  0  0  0
    0.8155   -0.2858   -1.0549 C   0  0  0  0  0
    0.7636   -1.3726   -1.9405 C   0  0  0  0  0
   -0.1163   -2.4313   -1.7129 C   0  0  0  0  0
   -0.9563   -2.4132   -0.6012 C   0  0  0  0  0
   -0.9164   -1.3375    0.2844 C   0  0  0  0  0
   -0.0357   -0.2778    0.0593 C   0  0  0  0  0
    3.8704    0.5658   -2.5081 C   0  0  0  0  0
    3.3263    0.9252   -3.5615 O   0  0  0  0  0
    5.3860    0.2677   -2.5081 C   0  0  0  0  0
    5.6999   -1.1858   -2.9267 C   0  0  0  0  0
    5.4123   -1.6980   -4.3299 C   0  0  0  0  0
    5.1914   -0.8795   -5.4438 C   0  0  0  0  0
    4.9935   -1.4253   -6.7170 C   0  0  0  0  0
    5.0163   -2.8034   -6.9010 C   0  0  0  0  0
    5.2399   -3.6373   -5.8108 C   0  0  0  0  0
    5.4412   -3.0893   -4.5402 C   0  0  0  0  0
    6.0297    1.2871   -3.3273 N   0  0  0  0  0
    7.3669    1.5791   -3.2518 C   0  0  0  0  0
    8.1533    0.9238   -2.5721 O   0  0  0  0  0
    7.8266    2.7379   -4.1444 C   0  0  0  0  0
    6.7435    3.4816   -4.7697 N   0  0  0  0  0
    6.0754    4.4786   -4.0906 C   0  0  0  0  0
    6.3124    4.7381   -2.9154 O   0  0  0  0  0
    5.0275    5.1473   -4.8577 C   0  0  0  0  0
    4.9139    5.2043   -6.2387 C   0  0  0  0  0
    3.7938    5.9276   -6.5540 N   0  0  0  0  0
    3.1603    6.3482   -5.4102 C   0  0  0  0  0
    1.9865    7.0960   -5.2551 C   0  0  0  0  0
    1.5674    7.3837   -3.9533 C   0  0  0  0  0
    2.2979    6.9449   -2.8527 C   0  0  0  0  0
    3.4701    6.2001   -3.0268 C   0  0  0  0  0
    3.9154    5.8889   -4.3300 C   0  0  0  0  0
    3.0369   -0.0391    0.7226 H   0  0  0  0  0
    4.1731    1.2700    0.2999 H   0  0  0  0  0
    4.5819   -0.4334   -0.0456 H   0  0  0  0  0
    1.4618    1.3232   -2.2790 H   0  0  0  0  0
    1.6304    1.6585   -0.5691 H   0  0  0  0  0
    1.4072   -1.3912   -2.8189 H   0  0  0  0  0
   -0.1496   -3.2661   -2.4080 H   0  0  0  0  0
   -1.6458   -3.2351   -0.4282 H   0  0  0  0  0
   -1.5763   -1.3217    1.1479 H   0  0  0  0  0
   -0.0237    0.5565    0.7568 H   0  0  0  0  0
    5.7909    0.4213   -1.5038 H   0  0  0  0  0
    5.1660   -1.8448   -2.2280 H   0  0  0  0  0
    6.7716   -1.3601   -2.7593 H   0  0  0  0  0
    5.1599    0.1997   -5.3579 H   0  0  0  0  0
    4.8202   -0.7673   -7.5645 H   0  0  0  0  0
    4.8622   -3.2244   -7.8906 H   0  0  0  0  0
    5.2642   -4.7149   -5.9483 H   0  0  0  0  0
    5.6306   -3.7635   -3.7069 H   0  0  0  0  0
    5.4201    1.9297   -3.8233 H   0  0  0  0  0
    8.4390    2.3218   -4.9501 H   0  0  0  0  0
    8.4291    3.4207   -3.5378 H   0  0  0  0  0
    6.4330    3.2111   -5.6915 H   0  0  0  0  0
    5.5400    4.8134   -7.0288 H   0  0  0  0  0
    3.4731    6.1314   -7.4908 H   0  0  0  0  0
    1.4149    7.4411   -6.1104 H   0  0  0  0  0
    0.6577    7.9594   -3.7989 H   0  0  0  0  0
    1.9578    7.1804   -1.8474 H   0  0  0  0  0
    4.0333    5.8630   -2.1601 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 45  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 35  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL291634

>  <PubChem CID>
44306416

>  <Formula>
C28H28N4O3

>  <Molecular Weight>
468.557000

>  <IUPAC Name>
N-[2-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1H-indole-3-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(CC1=CC=CC=C1)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
CN(CC1=CC=CC=C1)C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CNC(=O)C3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C28H28N4O3/c1-32(19-21-12-6-3-7-13-21)28(35)25(16-20-10-4-2-5-11-20)31-26(33)18-30-27(34)23-17-29-24-15-9-8-14-22(23)24/h2-15,17,25,29H,16,18-19H2,1H3,(H,30,34)(H,31,33)/t25-/m1/s1

>  <InChI Key>
AYDXNOSBFGCYCO-RUZDIDTESA-N

