
 CHEMBL462020

 86 89  0  0  0  0  0  0  0  0999 V2000
    0.8808   -2.0885   -0.7409 C   0  0  0  0  0
    2.3955   -2.3238   -0.7810 C   0  0  0  0  0
    3.1321   -1.4361    0.2532 C   0  0  0  0  0
    3.6215   -1.9463    1.2693 O   0  0  0  0  0
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    2.7284    0.5268   -1.2318 C   0  0  0  0  0
    1.2449    0.4036   -1.2774 C   0  0  0  0  0
    0.4345   -0.7024   -1.0853 C   0  0  0  0  0
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   -0.8913    1.1029   -1.4912 C   0  0  0  0  0
    0.4301    1.4857   -1.5035 N   0  0  0  0  0
    3.9074    0.7817    1.0077 C   0  0  0  0  0
    5.4366    0.7576    0.7807 C   0  0  0  0  0
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    7.4561    1.5011   -0.5264 C   0  0  0  0  0
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    9.4341    2.2015   -1.7850 N   0  0  0  0  0
    3.3072    2.2030    1.2359 C   0  0  0  0  0
    2.2210    2.5527    0.7755 O   0  0  0  0  0
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    6.4767   -7.3872   -1.3467 C   0  0  0  0  0
    5.1386   -7.0487   -1.5549 C   0  0  0  0  0
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   -2.8110    1.9064    2.5766 C   0  0  0  0  0
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    0.3884   -2.7919   -1.4250 H   0  0  0  0  0
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    2.8049   -2.1417   -1.7801 H   0  0  0  0  0
    3.1732   -0.0170   -2.0723 H   0  0  0  0  0
    3.0610    1.5647   -1.3262 H   0  0  0  0  0
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   -4.2034    1.7603   -1.7298 H   0  0  0  0  0
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    0.7494    2.4395   -1.6136 H   0  0  0  0  0
    3.7486    0.2983    1.9827 H   0  0  0  0  0
    5.7797   -0.2853    0.7656 H   0  0  0  0  0
    5.9410    1.2179    1.6381 H   0  0  0  0  0
    5.5194    2.4574   -0.5684 H   0  0  0  0  0
    5.5698    0.8855   -1.3763 H   0  0  0  0  0
    7.8643    0.4877   -0.4194 H   0  0  0  0  0
    7.8084    2.0810    0.3365 H   0  0  0  0  0
    7.5665    3.1361   -1.9452 H   0  0  0  0  0
    7.6696    1.5279   -2.6785 H   0  0  0  0  0
    9.7361    2.7917   -1.0111 H   0  0  0  0  0
    9.7711    2.6517   -2.6352 H   0  0  0  0  0
    4.7915    2.6340    2.6173 H   0  0  0  0  0
    4.1470    4.6626    3.3202 H   0  0  0  0  0
    2.5212    4.2712    2.7621 H   0  0  0  0  0
    5.8144    5.7675    1.7357 H   0  0  0  0  0
    6.0460    7.3925   -0.1123 H   0  0  0  0  0
    4.1149    7.8964   -1.5842 H   0  0  0  0  0
    1.9370    6.7714   -1.2001 H   0  0  0  0  0
    1.6869    5.1510    0.6441 H   0  0  0  0  0
    3.0123   -3.8790    0.5217 H   0  0  0  0  0
    2.4766   -6.8475   -1.4189 H   0  0  0  0  0
    2.3876   -6.1832    0.1918 H   0  0  0  0  0
    4.4620   -5.6966    1.5004 H   0  0  0  0  0
    6.8279   -6.2875    1.8489 H   0  0  0  0  0
    8.1246   -7.3816    0.0398 H   0  0  0  0  0
    7.0451   -7.8640   -2.1409 H   0  0  0  0  0
    4.6795   -7.2646   -2.5179 H   0  0  0  0  0
   -1.5773    0.1009    1.5710 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
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  2  3  1  0  0  0
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  3  5  1  0  0  0
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  5  6  1  0  0  0
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 48 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL462020

>  <PubChem CID>
25188775

>  <Formula>
C35H38F3N5O5

>  <Molecular Weight>
665.714000

>  <IUPAC Name>
(2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C(C(=O)N(CC2=C1C3=CC=CC=C3N2)C(CCCCN)C(=O)NCC4=CC=CC=C4)NC(=O)CC5=CC=CC=C5.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1[C@H](C(=O)N(CC2=C1C3=CC=CC=C3N2)[C@H](CCCCN)C(=O)NCC4=CC=CC=C4)NC(=O)CC5=CC=CC=C5.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C33H37N5O3.C2HF3O2/c34-18-10-9-17-30(32(40)35-21-24-13-5-2-6-14-24)38-22-29-26(25-15-7-8-16-27(25)36-29)20-28(33(38)41)37-31(39)19-23-11-3-1-4-12-23;3-2(4,5)1(6)7/h1-8,11-16,28,30,36H,9-10,17-22,34H2,(H,35,40)(H,37,39);(H,6,7)/t28-,30-;/m1./s1

>  <InChI Key>
AUTAZSRNKRMUDE-XDSAXFAGSA-N

