
 CHEMBL3746851

 90 92  0  0  0  0  0  0  0  0999 V2000
   11.4122   -3.0808   -6.8763 C   0  0  0  0  0
   11.8880   -2.2304   -5.8161 N   0  0  0  0  0
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   13.9667    0.9415   -3.5673 N   0  0  0  0  0
   14.5026    2.0192   -2.9260 C   0  0  0  0  0
   15.7247    2.1386   -2.8094 O   0  0  0  0  0
   13.5905    2.9104   -2.4222 N   0  0  0  0  0
   13.8298    4.1760   -1.9632 C   0  0  0  0  0
   12.9592    4.8541   -1.3180 N   0  0  0  0  0
   11.5981    4.4295   -1.0346 C   0  0  0  0  0
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   14.1147    4.5887    2.6088 N   0  0  0  0  0
   14.5583    5.3947    1.4981 C   0  0  0  0  0
   14.5226    6.8751    1.7669 C   0  0  0  0  0
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   14.6252    0.1965   -3.7689 H   0  0  0  0  0
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   11.2336    3.6177   -1.6684 H   0  0  0  0  0
   10.9549    5.2861   -1.2791 H   0  0  0  0  0
   10.2943    4.1149    0.6042 H   0  0  0  0  0
   11.7602    4.9153    1.0896 H   0  0  0  0  0
   11.5287    2.0037    0.2191 H   0  0  0  0  0
   11.3348    2.5193    1.8703 H   0  0  0  0  0
   14.0131    2.8897    0.4035 H   0  0  0  0  0
   14.4230    4.8816    3.5274 H   0  0  0  0  0
   13.9248    5.1909    0.6525 H   0  0  0  0  0
   15.5638    5.0626    1.2182 H   0  0  0  0  0
   12.3615    7.0380    1.6630 H   0  0  0  0  0
   12.3245    9.4883    1.9423 H   0  0  0  0  0
   16.6182    9.5331    2.1739 H   0  0  0  0  0
   16.6727    7.0921    1.9013 H   0  0  0  0  0
   15.2940   11.3711    2.2148 H   0  0  0  0  0
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   17.5174   -4.3517    0.2795 H   0  0  0  0  0
   18.9358   -2.7136   -0.9294 H   0  0  0  0  0
   18.1241   -0.3934   -1.2687 H   0  0  0  0  0
   15.9291    0.2905   -0.4623 H   0  0  0  0  0
   15.8113    4.0613   -2.3344 H   0  0  0  0  0
   15.2777    5.5245   -1.6034 H   0  0  0  0  0
    0.1722    0.4689   -2.3377 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3746851

>  <PubChem CID>
127041908

>  <Formula>
C34H38F3N9O6

>  <Molecular Weight>
725.730000

>  <IUPAC Name>
(2R)-5-[[amino-[(1-methyltriazol-4-yl)methylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CN1C=C(N=N1)CNC(=O)NC(=NCCCC(C(=O)NCC2=CC=C(C=C2)O)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)N.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CN1C=C(N=N1)CNC(=O)NC(=NCCC[C@H](C(=O)NCC2=CC=C(C=C2)O)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)N.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C32H37N9O4.C2HF3O2/c1-41-21-25(39-40-41)20-36-32(45)38-31(33)34-18-8-13-27(29(43)35-19-22-14-16-26(42)17-15-22)37-30(44)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24;3-2(4,5)1(6)7/h2-7,9-12,14-17,21,27-28,42H,8,13,18-20H2,1H3,(H,35,43)(H,37,44)(H4,33,34,36,38,45);(H,6,7)/t27-;/m1./s1

>  <InChI Key>
SSJHOWOSZWKADG-HZPIKELBSA-N

