
 CHEMBL86489

 62 66  0  0  0  0  0  0  0  0999 V2000
    0.7386   -0.5702    1.9209 C   0  0  0  0  0
    2.1947   -0.8309    1.5700 C   0  0  0  0  0
    2.8174    0.3334    0.7830 C   0  0  0  0  0
    4.2635    0.0805    0.5475 N   0  0  0  0  0
    4.9946    1.2951    0.4574 C   0  0  0  0  0
    5.1126    2.0826   -0.7062 C   0  0  0  0  0
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    6.5612    2.7692    1.6239 C   0  0  0  0  0
    5.7002    1.6715    1.6177 C   0  0  0  0  0
    7.6885    4.5656    0.5026 N   0  0  0  0  0
    8.0440    5.4255   -0.5293 C   0  0  0  0  0
    7.5918    5.4183   -1.6716 O   0  0  0  0  0
    9.0671    6.4682   -0.1059 C   0  0  0  0  0
   10.4728    5.9801   -0.2381 C   0  0  0  0  0
   11.2856    5.5197    0.7810 C   0  0  0  0  0
   12.5152    5.2273    0.2523 N   0  0  0  0  0
   12.5314    5.4967   -1.0954 C   0  0  0  0  0
   13.5716    5.3781   -2.0257 C   0  0  0  0  0
   13.2984    5.7259   -3.3516 C   0  0  0  0  0
   12.0325    6.1662   -3.7297 C   0  0  0  0  0
   11.0047    6.2814   -2.7856 C   0  0  0  0  0
   11.2570    5.9487   -1.4383 C   0  0  0  0  0
    4.3443    1.8522   -1.8975 N   0  0  0  0  0
    3.8574    0.6209   -2.3497 C   0  0  0  0  0
    3.0468    0.5405   -3.2783 O   0  0  0  0  0
    4.3688   -0.6543   -1.8150 C   0  0  0  0  0
    4.6652   -1.6654   -2.7460 C   0  0  0  0  0
    5.1217   -2.9104   -2.3180 C   0  0  0  0  0
    5.2687   -3.1574   -0.9573 C   0  0  0  0  0
    4.9587   -2.1589   -0.0316 C   0  0  0  0  0
    4.4968   -0.8970   -0.4466 C   0  0  0  0  0
    3.8577    3.0148   -2.6613 C   0  0  0  0  0
    2.4627    3.4228   -2.2122 C   0  0  0  0  0
    1.9174    3.1854   -1.1433 O   0  0  0  0  0
    1.8426    4.2056   -3.1244 O   0  0  0  0  0
    0.3282   -1.4183    2.4790 H   0  0  0  0  0
    0.1355   -0.4367    1.0174 H   0  0  0  0  0
    0.6364    0.3249    2.5420 H   0  0  0  0  0
    2.2483   -1.7588    0.9895 H   0  0  0  0  0
    2.7632   -1.0002    2.4926 H   0  0  0  0  0
    2.6877    1.2445    1.3838 H   0  0  0  0  0
    2.2664    0.4913   -0.1520 H   0  0  0  0  0
    6.2010    3.7129   -1.5938 H   0  0  0  0  0
    7.0978    3.0047    2.5384 H   0  0  0  0  0
    5.5973    1.0703    2.5190 H   0  0  0  0  0
    8.1907    4.6793    1.3744 H   0  0  0  0  0
    8.8637    6.7799    0.9257 H   0  0  0  0  0
    8.9161    7.3609   -0.7250 H   0  0  0  0  0
   11.1043    5.3906    1.8393 H   0  0  0  0  0
   13.3088    4.8807    0.7730 H   0  0  0  0  0
   14.5582    5.0327   -1.7351 H   0  0  0  0  0
   14.0852    5.6483   -4.0985 H   0  0  0  0  0
   11.8373    6.4242   -4.7677 H   0  0  0  0  0
   10.0199    6.6217   -3.0948 H   0  0  0  0  0
    4.5429   -1.4750   -3.8108 H   0  0  0  0  0
    5.3609   -3.6816   -3.0453 H   0  0  0  0  0
    5.6291   -4.1233   -0.6137 H   0  0  0  0  0
    5.0888   -2.3568    1.0301 H   0  0  0  0  0
    3.8162    2.7472   -3.7238 H   0  0  0  0  0
    4.4990    3.8924   -2.5765 H   0  0  0  0  0
    0.9710    4.3947   -2.7196 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
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 25 27  1  0  0  0
 25 26  2  0  0  0
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 27 32  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL86489

>  <PubChem CID>
19934544

>  <Formula>
C28H26N4O4

>  <Molecular Weight>
482.540000

>  <IUPAC Name>
2-[3-[[2-(1H-indol-3-yl)acetyl]amino]-6-oxo-11-propylbenzo[b][1,4]benzodiazepin-5-yl]acetic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1C2=C(C=C(C=C2)NC(=O)CC3=CNC4=CC=CC=C43)N(C(=O)C5=CC=CC=C51)CC(=O)O

>  <Isomeric SMILES>
CCCN1C2=C(C=C(C=C2)NC(=O)CC3=CNC4=CC=CC=C43)N(C(=O)C5=CC=CC=C51)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C28H26N4O4/c1-2-13-31-23-10-6-4-8-21(23)28(36)32(17-27(34)35)25-15-19(11-12-24(25)31)30-26(33)14-18-16-29-22-9-5-3-7-20(18)22/h3-12,15-16,29H,2,13-14,17H2,1H3,(H,30,33)(H,34,35)

>  <InChI Key>
BOLITTSKJVCYEH-UHFFFAOYSA-N

