
 CHEMBL391045

 76 78  0  0  0  0  0  0  0  0999 V2000
    1.6778    0.8310    2.7094 C   0  0  0  0  0
    2.6787    0.5494    1.5826 C   0  0  0  0  0
    2.1584   -0.5952    0.7060 C   0  0  0  0  0
    3.0118    1.7916    0.7262 C   0  0  0  0  0
    3.6556    2.9013    1.5838 C   0  0  0  0  0
    3.0111    3.8353    2.0616 O   0  0  0  0  0
    5.0056    2.7464    1.8027 N   0  0  0  0  0
    5.7626    3.6770    2.6563 C   0  0  0  0  0
    6.2195    4.9446    1.8949 C   0  0  0  0  0
    7.3435    5.4252    2.0277 O   0  0  0  0  0
    5.2278    5.5738    1.1681 N   0  0  0  0  0
    5.4277    6.8803    0.5703 C   0  0  0  0  0
    5.1823    8.0033    1.5793 C   0  0  0  0  0
    3.6935    8.2701    1.8373 C   0  0  0  0  0
    3.0997    9.2469    0.8479 C   0  0  0  0  0
    3.3326   10.6217    1.0261 C   0  0  0  0  0
    2.8336   11.5570    0.1182 C   0  0  0  0  0
    2.1041   11.1316   -0.9888 C   0  0  0  0  0
    1.8627    9.7721   -1.1802 C   0  0  0  0  0
    2.3382    8.8386   -0.2545 C   0  0  0  0  0
    2.1164    7.5022   -0.4647 O   0  0  0  0  0
    0.7336    7.1782   -0.2440 C   0  0  0  0  0
    0.5772    5.6510   -0.2741 C   0  0  0  0  0
    0.7381    5.1263   -1.6393 N   0  0  0  0  0
    0.6982    3.6451   -1.6845 C   0  0  0  0  0
    2.0094    3.0753   -1.1058 C   0  0  0  0  0
    3.1086    3.2684   -1.6218 O   0  0  0  0  0
    1.8451    2.3381    0.0490 N   0  0  0  0  0
    0.5492    3.1722   -3.1450 C   0  0  0  0  0
    0.4150    1.6668   -3.2630 C   0  0  0  0  0
    1.5508    0.8716   -3.4784 C   0  0  0  0  0
    1.4427   -0.5184   -3.5447 C   0  0  0  0  0
    0.1956   -1.1207   -3.4011 C   0  0  0  0  0
   -0.9428   -0.3453   -3.1926 C   0  0  0  0  0
   -0.8339    1.0464   -3.1200 C   0  0  0  0  0
    0.0624   -2.8347   -3.4784 Cl  0  0  0  0  0
    6.9910    2.9712    3.2726 C   0  0  0  0  0
    6.6339    1.7564    4.0207 N   0  0  0  0  0
    2.0491    1.6037    3.3894 H   0  0  0  0  0
    1.5103   -0.0721    3.3068 H   0  0  0  0  0
    0.7065    1.1540    2.3215 H   0  0  0  0  0
    3.6079    0.2051    2.0563 H   0  0  0  0  0
    1.2042   -0.3398    0.2322 H   0  0  0  0  0
    2.0015   -1.4994    1.3040 H   0  0  0  0  0
    2.8764   -0.8385   -0.0842 H   0  0  0  0  0
    3.7405    1.5009   -0.0422 H   0  0  0  0  0
    5.5356    2.2276    1.1130 H   0  0  0  0  0
    5.1016    4.0154    3.4647 H   0  0  0  0  0
    4.2731    5.2355    1.2704 H   0  0  0  0  0
    4.7701    6.9566   -0.2993 H   0  0  0  0  0
    6.4616    6.9383    0.2119 H   0  0  0  0  0
    5.6761    8.9159    1.2242 H   0  0  0  0  0
    5.6582    7.7412    2.5328 H   0  0  0  0  0
    3.5827    8.7049    2.8398 H   0  0  0  0  0
    3.1191    7.3371    1.8661 H   0  0  0  0  0
    3.9157   10.9704    1.8763 H   0  0  0  0  0
    3.0268   12.6162    0.2696 H   0  0  0  0  0
    1.7315   11.8573   -1.7066 H   0  0  0  0  0
    1.3147    9.4429   -2.0579 H   0  0  0  0  0
    0.0980    7.6365   -1.0119 H   0  0  0  0  0
    0.4197    7.5432    0.7426 H   0  0  0  0  0
   -0.4214    5.3916    0.0939 H   0  0  0  0  0
    1.3237    5.2128    0.3955 H   0  0  0  0  0
    1.6498    5.4355   -1.9972 H   0  0  0  0  0
   -0.1609    3.2826   -1.1060 H   0  0  0  0  0
    1.0494    2.5804    0.6268 H   0  0  0  0  0
    1.4011    3.5047   -3.7533 H   0  0  0  0  0
   -0.3378    3.6360   -3.5974 H   0  0  0  0  0
    2.5316    1.3327   -3.5864 H   0  0  0  0  0
    2.3330   -1.1205   -3.7069 H   0  0  0  0  0
   -1.9153   -0.8167   -3.0858 H   0  0  0  0  0
   -1.7301    1.6410   -2.9547 H   0  0  0  0  0
    7.5184    3.6534    3.9484 H   0  0  0  0  0
    7.6944    2.6918    2.4787 H   0  0  0  0  0
    6.1220    1.1212    3.4115 H   0  0  0  0  0
    7.4867    1.2755    4.3045 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  4  1  0  0  0
  2  3  1  0  0  0
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  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
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  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
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  8  9  1  0  0  0
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  8 48  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
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 20 21  1  0  0  0
 21 22  1  0  0  0
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 24 25  1  0  0  0
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 25 29  1  0  0  0
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 30 35  1  0  0  0
 31 32  1  0  0  0
 31 69  1  0  0  0
 32 33  2  0  0  0
 32 70  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 71  1  0  0  0
 35 72  1  0  0  0
 37 38  1  0  0  0
 37 73  1  0  0  0
 37 74  1  0  0  0
 38 75  1  0  0  0
 38 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL391045

>  <PubChem CID>
11168753

>  <Formula>
C28H38ClN5O4

>  <Molecular Weight>
544.093000

>  <IUPAC Name>
(7S,10R,13R)-7-(aminomethyl)-13-[(4-chlorophenyl)methyl]-10-propan-2-yl-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9,12-trione

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NCCCC2=CC=CC=C2OCCNC(C(=O)N1)CC3=CC=C(C=C3)Cl)CN

>  <Isomeric SMILES>
CC(C)[C@@H]1C(=O)N[C@H](C(=O)NCCCC2=CC=CC=C2OCCN[C@@H](C(=O)N1)CC3=CC=C(C=C3)Cl)CN

>  <InChI Std. ID>
InChI=1S/C28H38ClN5O4/c1-18(2)25-28(37)33-23(17-30)26(35)32-13-5-7-20-6-3-4-8-24(20)38-15-14-31-22(27(36)34-25)16-19-9-11-21(29)12-10-19/h3-4,6,8-12,18,22-23,25,31H,5,7,13-17,30H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/t22-,23+,25-/m1/s1

>  <InChI Key>
GIGOFXNPNLWMME-GIFXNVAJSA-N

