
 CHEMBL2037497

 76 80  0  0  0  0  0  0  0  0999 V2000
   13.8572    0.5055    2.7857 C   0  0  0  0  0
   12.7779    0.3484    1.7573 C   0  0  0  0  0
   11.6175   -0.2155    2.1589 N   0  0  0  0  0
   10.6269   -0.3373    1.2436 C   0  0  0  0  0
   10.7363    0.0594   -0.0865 C   0  0  0  0  0
   11.9488    0.6437   -0.4726 C   0  0  0  0  0
   12.9812    0.7838    0.4531 C   0  0  0  0  0
    9.5834   -0.0732   -1.0745 C   0  0  0  0  0
    8.7320   -1.3690   -0.9114 C   0  0  0  0  0
    7.5045   -1.3322   -0.7940 O   0  0  0  0  0
    9.4163   -2.5939   -0.9358 N   0  0  0  0  0
   10.6118   -2.8174   -1.7612 C   0  0  0  0  0
   11.4046   -4.0468   -1.3100 C   0  0  0  0  0
   10.5616   -5.2028   -1.2315 O   0  0  0  0  0
    9.5091   -4.9828   -0.2801 C   0  0  0  0  0
    8.6256   -3.8054   -0.7018 C   0  0  0  0  0
    8.8085    1.1789   -1.1411 N   0  0  0  0  0
    8.7917    1.9526   -2.4078 C   0  0  0  0  0
    9.3788    3.3165   -2.0604 C   0  0  0  0  0
   10.1808    3.9073   -2.7763 O   0  0  0  0  0
    8.9100    3.8775   -0.9072 N   0  0  0  0  0
    7.9359    3.2283   -0.0257 C   0  0  0  0  0
    8.2297    1.6993    0.0235 C   0  0  0  0  0
    7.9522    1.0129    1.0023 O   0  0  0  0  0
    7.9197    3.8176    1.4180 C   0  0  0  0  0
    9.3168    3.7895    2.0883 C   0  0  0  0  0
    9.8525    5.1337    1.6962 C   0  0  0  0  0
   11.1751    5.5211    1.5822 C   0  0  0  0  0
   11.4453    6.8020    1.0980 C   0  0  0  0  0
   10.3995    7.6772    0.7603 C   0  0  0  0  0
    9.0665    7.2824    0.8926 C   0  0  0  0  0
    8.8092    6.0014    1.3465 C   0  0  0  0  0
    7.4871    5.3043    1.4515 C   0  0  0  0  0
    7.3814    1.9990   -3.0324 C   0  0  0  0  0
    7.1855    2.7301   -4.3969 C   0  0  0  0  0
    8.0875    2.1305   -5.4861 C   0  0  0  0  0
    5.7123    2.5382   -4.8213 C   0  0  0  0  0
    7.4334    4.2464   -4.3090 C   0  0  0  0  0
   14.1230    1.5615    2.8966 H   0  0  0  0  0
   14.7460   -0.0611    2.4921 H   0  0  0  0  0
   13.5234    0.1361    3.7610 H   0  0  0  0  0
    9.7061   -0.7617    1.6398 H   0  0  0  0  0
   12.0969    1.0006   -1.4892 H   0  0  0  0  0
   13.9237    1.2354    0.1600 H   0  0  0  0  0
   10.0316   -0.1945   -2.0688 H   0  0  0  0  0
   11.2679   -1.9474   -1.7730 H   0  0  0  0  0
   10.2481   -2.9659   -2.7856 H   0  0  0  0  0
   12.1998   -4.2605   -2.0315 H   0  0  0  0  0
   11.8748   -3.8764   -0.3344 H   0  0  0  0  0
    8.9131   -5.8986   -0.2227 H   0  0  0  0  0
    9.9537   -4.8090    0.7073 H   0  0  0  0  0
    8.1133   -4.0368   -1.6433 H   0  0  0  0  0
    7.8666   -3.6153    0.0646 H   0  0  0  0  0
    9.4873    1.4779   -3.1069 H   0  0  0  0  0
    9.2277    4.8255   -0.7393 H   0  0  0  0  0
    6.9427    3.3645   -0.4652 H   0  0  0  0  0
    7.2111    3.2259    2.0118 H   0  0  0  0  0
    9.9483    2.9712    1.7326 H   0  0  0  0  0
    9.2261    3.7354    3.1784 H   0  0  0  0  0
   11.9821    4.8362    1.8224 H   0  0  0  0  0
   12.4763    7.1218    0.9673 H   0  0  0  0  0
   10.6332    8.6673    0.3760 H   0  0  0  0  0
    8.2614    7.9528    0.6096 H   0  0  0  0  0
    6.8099    5.5603    0.6315 H   0  0  0  0  0
    7.0181    5.5539    2.4096 H   0  0  0  0  0
    6.6636    2.4231   -2.3231 H   0  0  0  0  0
    7.0604    0.9548   -3.1619 H   0  0  0  0  0
    9.1487    2.2620   -5.2517 H   0  0  0  0  0
    7.9080    2.6130   -6.4541 H   0  0  0  0  0
    7.8988    1.0585   -5.6095 H   0  0  0  0  0
    5.0314    2.9841   -4.0868 H   0  0  0  0  0
    5.4585    1.4770   -4.9154 H   0  0  0  0  0
    5.5114    3.0135   -5.7886 H   0  0  0  0  0
    6.9875    4.7712   -5.1625 H   0  0  0  0  0
    8.4963    4.4931   -4.3359 H   0  0  0  0  0
    6.9978    4.6720   -3.3987 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 23  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 18 54  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 25 33  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
 37 73  1  0  0  0
 38 74  1  0  0  0
 38 75  1  0  0  0
 38 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2037497

>  <PubChem CID>
56950041

>  <Formula>
C30H38N4O4

>  <Molecular Weight>
518.658000

>  <IUPAC Name>
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(1R)-1-(6-methylpyridin-3-yl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC=C(C=C1)C(C(=O)N2CCOCC2)N3C(C(=O)NC(C3=O)C4CC5=CC=CC=C5C4)CC(C)(C)C

>  <Isomeric SMILES>
CC1=NC=C(C=C1)[C@H](C(=O)N2CCOCC2)N3[C@@H](C(=O)N[C@@H](C3=O)C4CC5=CC=CC=C5C4)CC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C30H38N4O4/c1-19-9-10-22(18-31-19)26(29(37)33-11-13-38-14-12-33)34-24(17-30(2,3)4)27(35)32-25(28(34)36)23-15-20-7-5-6-8-21(20)16-23/h5-10,18,23-26H,11-17H2,1-4H3,(H,32,35)/t24-,25-,26-/m1/s1

>  <InChI Key>
BLQNXCRIQMYHRI-TWJOJJKGSA-N

