
 CHEMBL410138

 64 68  0  0  0  0  0  0  0  0999 V2000
    5.4105    4.0806    1.1710 C   0  0  0  0  0
    3.9348    4.0041    0.7997 C   0  0  0  0  0
    3.4431    2.8057    1.5983 C   0  0  0  0  0
    4.5982    1.9282    1.6819 N   0  0  0  0  0
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    5.7632   -0.2338    2.0900 C   0  0  0  0  0
    5.5795   -1.6206    1.6539 N   0  0  0  0  0
    5.8521   -2.7013    2.5428 C   0  0  0  0  0
    6.8194   -2.5433    3.5567 C   0  0  0  0  0
    7.1253   -3.5768    4.4420 C   0  0  0  0  0
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    4.1021   -4.1361    1.5004 N   0  0  0  0  0
    4.2513   -3.7631    0.1488 C   0  0  0  0  0
    3.4208   -3.9994   -0.7370 O   0  0  0  0  0
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    5.8643   -3.2916   -1.5649 C   0  0  0  0  0
    7.2746   -3.8779   -1.5137 C   0  0  0  0  0
    7.4437   -5.0739   -1.3024 O   0  0  0  0  0
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    9.6609   -3.1698   -1.7239 C   0  0  0  0  0
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   11.9089   -2.2343   -1.7399 C   0  0  0  0  0
   10.5264   -2.0628   -1.6577 C   0  0  0  0  0
    2.8858   -4.7673    1.9953 C   0  0  0  0  0
    1.9949   -5.4567    1.1574 C   0  0  0  0  0
    0.8011   -6.0108    1.6416 C   0  0  0  0  0
    0.4722   -5.9062    2.9885 C   0  0  0  0  0
    1.3314   -5.2359    3.8460 C   0  0  0  0  0
    2.5107   -4.6625    3.3523 C   0  0  0  0  0
    6.0081    4.6298    0.4394 H   0  0  0  0  0
    5.5233    4.5702    2.1448 H   0  0  0  0  0
    3.8340    3.8060   -0.2744 H   0  0  0  0  0
    3.3875    4.9221    1.0324 H   0  0  0  0  0
    3.1743    3.0949    2.6207 H   0  0  0  0  0
    2.5883    2.3055    1.1334 H   0  0  0  0  0
    6.6147    2.4535    1.9973 H   0  0  0  0  0
    6.1157    2.2175    0.2987 H   0  0  0  0  0
    6.0368   -0.1631    3.1464 H   0  0  0  0  0
    6.5720    0.2037    1.4970 H   0  0  0  0  0
    7.3973   -1.6292    3.6534 H   0  0  0  0  0
    7.8821   -3.4296    5.2103 H   0  0  0  0  0
    6.7289   -5.6151    4.9950 H   0  0  0  0  0
    5.0448   -5.9509    3.2406 H   0  0  0  0  0
    5.8654   -2.3653   -2.1445 H   0  0  0  0  0
    5.2500   -4.0096   -2.1170 H   0  0  0  0  0
    7.9882   -1.9486   -1.6004 H   0  0  0  0  0
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    0.1283   -6.5216    0.9550 H   0  0  0  0  0
   -0.4535   -6.3354    3.3601 H   0  0  0  0  0
    1.0813   -5.1364    4.8983 H   0  0  0  0  0
    3.1132   -4.0940    4.0597 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  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  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
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 34 35  2  0  0  0
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 37 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL410138

>  <PubChem CID>
11248998

>  <Formula>
C28H27N5O4

>  <Molecular Weight>
497.555000

>  <IUPAC Name>
2-[2,4-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-1,3,5-benzotriazepin-3-yl]-N-phenylacetamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCN(C1)C(=O)CN2C3=CC=CC=C3N(C(=O)N(C2=O)CC(=O)NC4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CCN(C1)C(=O)CN2C3=CC=CC=C3N(C(=O)N(C2=O)CC(=O)NC4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H27N5O4/c34-25(29-21-11-3-1-4-12-21)19-32-27(36)31(20-26(35)30-17-9-10-18-30)23-15-7-8-16-24(23)33(28(32)37)22-13-5-2-6-14-22/h1-8,11-16H,9-10,17-20H2,(H,29,34)

>  <InChI Key>
FAUSTANOHBODCD-UHFFFAOYSA-N

