
 CHEMBL450041

 82 85  0  0  0  0  0  0  0  0999 V2000
    4.1903    5.4725    2.0290 C   0  0  0  0  0
    5.3981    4.5365    1.9245 C   0  0  0  0  0
    5.5438    3.7257    3.2106 C   0  0  0  0  0
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    4.1942   -3.3686  -11.1914 N   0  0  0  0  0
    3.0349   -5.1378  -10.5538 N   0  0  0  0  0
    7.7314    3.4542    0.3305 N   0  0  0  0  0
    7.9814    4.4221   -0.4600 C   0  0  0  0  0
    7.2346    4.9935   -1.4288 N   0  0  0  0  0
    9.1704    5.0610   -0.3762 N   0  0  0  0  0
    4.1131    6.1052    1.1378 H   0  0  0  0  0
    4.2808    6.1337    2.8972 H   0  0  0  0  0
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    6.2886    5.1663    1.8117 H   0  0  0  0  0
    4.7093    3.0280    3.3369 H   0  0  0  0  0
    5.5663    4.3858    4.0846 H   0  0  0  0  0
    6.4744    3.1501    3.2121 H   0  0  0  0  0
    5.0045    4.2732   -0.1773 H   0  0  0  0  0
    4.3584    2.9968    0.8111 H   0  0  0  0  0
    6.5293    1.9763    1.1386 H   0  0  0  0  0
    5.9435    0.2590    0.0722 H   0  0  0  0  0
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    3.3158   -8.4041   -2.9638 H   0  0  0  0  0
    3.1329   -7.9681   -4.6638 H   0  0  0  0  0
    1.0812   -9.0456   -3.9242 H   0  0  0  0  0
    0.7454   -7.3644   -4.3032 H   0  0  0  0  0
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    2.3348  -11.1649    0.7430 H   0  0  0  0  0
    2.3137  -10.2209   -1.5458 H   0  0  0  0  0
    2.9526   -1.8384   -6.0191 H   0  0  0  0  0
    2.8022   -3.5522   -6.2834 H   0  0  0  0  0
    5.2623   -3.6561   -6.9355 H   0  0  0  0  0
    5.3722   -1.9201   -6.7173 H   0  0  0  0  0
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    3.4866   -1.6396   -8.4348 H   0  0  0  0  0
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    2.4864   -5.5285   -9.7914 H   0  0  0  0  0
    7.8041    5.3241   -2.1965 H   0  0  0  0  0
    6.5426    4.3422   -1.8085 H   0  0  0  0  0
    9.6791    4.7438    0.4416 H   0  0  0  0  0
    9.0613    6.0675   -0.3669 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL450041

>  <PubChem CID>
44561525

>  <Formula>
C30H40N10O2

>  <Molecular Weight>
572.718000

>  <IUPAC Name>
5-[[(2R)-2-(diaminomethylideneamino)-4-methylpentanoyl]amino]-1-[3-(diaminomethylideneamino)propyl]-N-[2-(1H-indol-3-yl)ethyl]indole-2-carboxamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CC(C(=O)NC1=CC2=C(C=C1)N(C(=C2)C(=O)NCCC3=CNC4=CC=CC=C43)CCCN=C(N)N)N=C(N)N

>  <Isomeric SMILES>
CC(C)C[C@H](C(=O)NC1=CC2=C(C=C1)N(C(=C2)C(=O)NCCC3=CNC4=CC=CC=C43)CCCN=C(N)N)N=C(N)N

>  <InChI Std. ID>
InChI=1S/C30H40N10O2/c1-18(2)14-24(39-30(33)34)27(41)38-21-8-9-25-20(15-21)16-26(40(25)13-5-11-36-29(31)32)28(42)35-12-10-19-17-37-23-7-4-3-6-22(19)23/h3-4,6-9,15-18,24,37H,5,10-14H2,1-2H3,(H,35,42)(H,38,41)(H4,31,32,36)(H4,33,34,39)/t24-/m1/s1

>  <InChI Key>
CREJDTXJRYWTPO-XMMPIXPASA-N

