
 CHEMBL234810

 82 84  0  0  0  0  0  0  0  0999 V2000
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    3.3494   -1.3468    2.0557 H   0  0  0  0  0
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    2.8314   12.7211    0.2699 H   0  0  0  0  0
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    1.1232    9.5755   -2.1004 H   0  0  0  0  0
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    1.1001    5.3369    0.3844 H   0  0  0  0  0
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    0.9833    3.7551   -3.7825 H   0  0  0  0  0
   -0.7479    3.7696   -3.5336 H   0  0  0  0  0
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    2.2312   -0.7896   -3.9433 H   0  0  0  0  0
    2.2759    1.6611   -3.6890 H   0  0  0  0  0
    6.7379    1.8566    3.2480 H   0  0  0  0  0
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    7.4518   -0.4153    2.0346 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL234810

>  <PubChem CID>
25115200

>  <Formula>
C30H41ClN6O4

>  <Molecular Weight>
585.146000

>  <IUPAC Name>
3-[(7S,10R,13R)-13-[(3-chlorophenyl)methyl]-6,9,12-trioxo-10-propan-2-yl-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-7-yl]propanimidamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C30H41ClN6O4/c1-19(2)27-30(40)36-23(12-13-26(32)33)28(38)35-14-6-9-21-8-3-4-11-25(21)41-16-15-34-24(29(39)37-27)18-20-7-5-10-22(31)17-20/h3-5,7-8,10-11,17,19,23-24,27,34H,6,9,12-16,18H2,1-2H3,(H3,32,33)(H,35,38)(H,36,40)(H,37,39)/t23-,24+,27+/m0/s1

>  <InChI Key>
GJZLNEWHDCNOLF-CLCZQPDDSA-N

