
 CHEMBL1923633

 79 81  0  0  0  0  0  0  0  0999 V2000
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    9.0157    1.8473   -1.2033 C   0  0  0  0  0
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    3.4182    2.1271   -0.6410 H   0  0  0  0  0
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    4.5760   -1.4517   -1.4573 H   0  0  0  0  0
    6.0173    1.2030    0.8299 H   0  0  0  0  0
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   12.8519   -2.6460    2.6868 H   0  0  0  0  0
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    7.9271   -2.6124    2.7626 H   0  0  0  0  0
    7.5248   -4.0068    1.8110 H   0  0  0  0  0
    7.7967   -2.9512   -0.2623 H   0  0  0  0  0
    8.9090   -1.7401    0.3321 H   0  0  0  0  0
    7.0162   -0.7473    1.7231 H   0  0  0  0  0
    5.9172   -1.8728    0.9014 H   0  0  0  0  0
    6.5804   -0.8687   -1.1977 H   0  0  0  0  0
   10.6695    5.1833    3.0381 H   0  0  0  0  0
   12.0113    4.3127    2.3464 H   0  0  0  0  0
   13.5954    3.0556    3.7571 H   0  0  0  0  0
   14.6021    2.8286    5.9953 H   0  0  0  0  0
   13.4375    3.7380    7.9877 H   0  0  0  0  0
   11.2484    4.8752    7.7321 H   0  0  0  0  0
   10.2170    5.1068    5.5007 H   0  0  0  0  0
    8.9541    0.8609   -0.7401 H   0  0  0  0  0
   10.0729    2.1326   -1.1677 H   0  0  0  0  0
    8.7372    1.7611   -2.2586 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1923633

>  <PubChem CID>
56926784

>  <Formula>
C30H42N4O3

>  <Molecular Weight>
506.691000

>  <IUPAC Name>
(6S,9R,12R)-12-benzyl-6-[(2S)-butan-2-yl]-8,9-dimethyl-5,8,11,14-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,10,13-trione

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)NCCC2=CC=CC=C2CCCN1)CC3=CC=CC=C3)C)C

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCC2=CC=CC=C2CCCN1)CC3=CC=CC=C3)C)C

>  <InChI Std. ID>
InChI=1S/C30H42N4O3/c1-5-21(2)27-30(37)34(4)22(3)28(35)33-26(20-23-12-7-6-8-13-23)29(36)32-19-17-25-15-10-9-14-24(25)16-11-18-31-27/h6-10,12-15,21-22,26-27,31H,5,11,16-20H2,1-4H3,(H,32,36)(H,33,35)/t21-,22+,26+,27-/m0/s1

>  <InChI Key>
ATPVOAOEYSJDIH-BKNUMKMGSA-N

