
 CHEMBL3934367

 73 76  0  0  0  0  0  0  0  0999 V2000
    2.5845    4.2937   -2.2924 C   0  0  0  0  0
    3.1926    3.9711   -0.9240 C   0  0  0  0  0
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    7.1351    4.2777    5.4774 C   0  0  0  0  0
    7.1148    4.9580    4.2609 C   0  0  0  0  0
    6.6621    4.3106    3.1083 C   0  0  0  0  0
    7.6832    5.0794    6.8975 Cl  0  0  0  0  0
    3.0789    3.7200   -3.0839 H   0  0  0  0  0
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    4.2647    4.1898   -0.9983 H   0  0  0  0  0
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    2.1255    7.3499    4.5122 H   0  0  0  0  0
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    0.7630    3.7857   -0.1288 H   0  0  0  0  0
    0.6110    5.4441    0.4753 H   0  0  0  0  0
    1.2293    4.1519    1.5436 H   0  0  0  0  0
    4.5792    7.8387    2.0547 H   0  0  0  0  0
    3.8835    9.9277    0.8578 H   0  0  0  0  0
    2.1748    9.3243    0.7157 H   0  0  0  0  0
    2.0008    9.2076    3.1961 H   0  0  0  0  0
    3.7169    9.7763    3.3658 H   0  0  0  0  0
    6.3155    2.5968    1.0691 H   0  0  0  0  0
    5.8975    1.1960    2.0242 H   0  0  0  0  0
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    7.4555    5.9883    4.2025 H   0  0  0  0  0
    6.6513    4.8525    2.1632 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3934367

>  <PubChem CID>
134138218

>  <Formula>
C29H35ClN4O4

>  <Molecular Weight>
539.073000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NCC=CC2=CC=CC=C2OCCNC(C(=O)N1C)C3CC3)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C[C@@H]1C(=O)N[C@@H](C(=O)NC/C=C\C2=CC=CC=C2OCCN[C@H](C(=O)N1C)C3CC3)CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C29H35ClN4O4/c1-19-27(35)33-24(18-20-9-13-23(30)14-10-20)28(36)32-15-5-7-21-6-3-4-8-25(21)38-17-16-31-26(22-11-12-22)29(37)34(19)2/h3-10,13-14,19,22,24,26,31H,11-12,15-18H2,1-2H3,(H,32,36)(H,33,35)/b7-5-/t19-,24-,26+/m1/s1

>  <InChI Key>
AGYCQHUGNVCYPP-TVDBEJAUSA-N

