
 CHEMBL3963078

 77 79  0  0  0  0  0  0  0  0999 V2000
    5.0767   -0.5877    3.2195 C   0  0  0  0  0
    4.5174   -1.2703    1.9774 C   0  0  0  0  0
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    6.8435    1.8051   -1.2119 N   0  0  0  0  0
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    8.5595    2.3828    0.6463 C   0  0  0  0  0
    7.7563    2.2971    1.5706 O   0  0  0  0  0
    9.8304    2.9019    0.8315 N   0  0  0  0  0
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    4.2226   -1.0968   -0.1244 H   0  0  0  0  0
    4.2846    1.5386    1.4284 H   0  0  0  0  0
    2.8248    0.5938    1.0706 H   0  0  0  0  0
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   12.7561   -0.1384    3.2581 H   0  0  0  0  0
   11.0433   -1.3817    2.0191 H   0  0  0  0  0
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    8.2759   -3.0543    3.5228 H   0  0  0  0  0
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   10.0800   -4.6137   -1.8934 H   0  0  0  0  0
    8.4817   -2.8377   -1.3626 H   0  0  0  0  0
    8.3610   -0.9811    1.4871 H   0  0  0  0  0
    7.1244   -2.1794    1.9227 H   0  0  0  0  0
    6.3348   -2.1612   -0.3087 H   0  0  0  0  0
   10.5916    5.2172    1.9553 H   0  0  0  0  0
   12.0360    4.3588    1.4955 H   0  0  0  0  0
   10.1160    5.7719    4.3259 H   0  0  0  0  0
   11.1216    6.2677    6.5246 H   0  0  0  0  0
   13.3966    5.4490    7.0747 H   0  0  0  0  0
   14.6676    4.1151    5.4144 H   0  0  0  0  0
   13.6858    3.6105    3.2094 H   0  0  0  0  0
    9.1382   -0.0186   -0.5727 H   0  0  0  0  0
    8.8503    0.4364   -2.2649 H   0  0  0  0  0
   10.1984    1.1271   -1.3575 H   0  0  0  0  0
    5.3145    2.6202   -2.4171 H   0  0  0  0  0
    6.8987    2.4124   -3.2104 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3963078

>  <PubChem CID>
134152627

>  <Formula>
C30H40N4O3

>  <Molecular Weight>
504.675000

>  <IUPAC Name>
(3Z,8R,11R,14S)-8-benzyl-14-[(2S)-butan-2-yl]-11,12-dimethyl-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),3,17,19-tetraene-7,10,13-trione

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)NCC=CCC2=CC=CC=C2CN1)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)NC/C=C\CC2=CC=CC=C2CN1)CC3=CC=CC=C3)C)C

>  <InChI Std. ID>
InChI=1S/C30H40N4O3/c1-5-21(2)27-30(37)34(4)22(3)28(35)33-26(19-23-13-7-6-8-14-23)29(36)31-18-12-11-16-24-15-9-10-17-25(24)20-32-27/h6-15,17,21-22,26-27,32H,5,16,18-20H2,1-4H3,(H,31,36)(H,33,35)/b12-11-/t21-,22+,26+,27-/m0/s1

>  <InChI Key>
BGFWFIQCLOIPTP-YUSSMZDASA-N

