
 CHEMBL2031828

 91 95  0  0  0  0  0  0  0  0999 V2000
    3.0046    2.7484    4.1276 C   0  0  0  0  0
    4.3646    2.1403    3.7607 C   0  0  0  0  0
    4.7574    1.1294    4.8439 C   0  0  0  0  0
    4.3570   -0.2185    4.7259 C   0  0  0  0  0
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    5.3173   -0.7586    6.8651 C   0  0  0  0  0
    5.7152    0.5715    7.0412 C   0  0  0  0  0
    6.3747    0.9327    8.2274 C   0  0  0  0  0
    6.7724    2.2464    8.4562 C   0  0  0  0  0
    6.5152    3.2152    7.4967 C   0  0  0  0  0
    5.8610    2.8685    6.3091 C   0  0  0  0  0
    5.4423    1.5416    6.0365 C   0  0  0  0  0
    4.2931    1.5641    2.4145 N   0  0  0  0  0
    4.3710    2.1584    1.1911 C   0  0  0  0  0
    3.8035    1.5796    0.2576 O   0  0  0  0  0
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    4.4422    4.6985    1.5878 C   0  0  0  0  0
    4.9307    6.0217    0.9951 C   0  0  0  0  0
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    4.7772    8.4474    1.0689 N   0  0  0  0  0
    4.3139    9.0018    0.0166 C   0  0  0  0  0
    3.3053    8.6278   -0.7995 N   0  0  0  0  0
    4.8632   10.1515   -0.4304 N   0  0  0  0  0
    6.5219    3.3431    1.3196 N   0  0  0  0  0
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    9.8280    4.8767   -5.4214 C   0  0  0  0  0
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   13.4708    8.7617   -3.5428 F   0  0  0  0  0
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    5.1197    2.9234    3.7132 H   0  0  0  0  0
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    4.3238   -2.1847    5.6030 H   0  0  0  0  0
    5.5225   -1.5038    7.6310 H   0  0  0  0  0
    6.5811    0.1872    8.9923 H   0  0  0  0  0
    7.2798    2.5099    9.3806 H   0  0  0  0  0
    6.8217    4.2438    7.6692 H   0  0  0  0  0
    5.6835    3.6724    5.6026 H   0  0  0  0  0
    3.7518    0.7156    2.3282 H   0  0  0  0  0
    5.0613    3.6233   -0.1513 H   0  0  0  0  0
    4.6247    4.7212    2.6657 H   0  0  0  0  0
    3.3569    4.6259    1.4424 H   0  0  0  0  0
    4.8048    6.0112   -0.0941 H   0  0  0  0  0
    6.0023    6.1397    1.1940 H   0  0  0  0  0
    4.2823    7.2203    2.6691 H   0  0  0  0  0
    3.1067    7.1517    1.3729 H   0  0  0  0  0
    3.0186    7.6628   -0.7004 H   0  0  0  0  0
    3.4930    8.8533   -1.7697 H   0  0  0  0  0
    5.5210   10.5045    0.2592 H   0  0  0  0  0
    4.1657   10.8540   -0.6433 H   0  0  0  0  0
    6.6984    2.9880    2.2526 H   0  0  0  0  0
    7.8262    1.2170   -1.5937 H   0  0  0  0  0
    7.8186    1.7571   -4.0036 H   0  0  0  0  0
    7.1603    5.9178   -3.0591 H   0  0  0  0  0
    7.2109    5.3747   -0.6551 H   0  0  0  0  0
    6.4643    4.5110   -5.4279 H   0  0  0  0  0
    7.7271    3.3413   -5.7959 H   0  0  0  0  0
   10.1700    4.4496   -6.3738 H   0  0  0  0  0
    9.9374    4.0540   -4.7019 H   0  0  0  0  0
    9.8853    6.1029   -2.9792 H   0  0  0  0  0
   11.4985    7.7956   -2.1544 H   0  0  0  0  0
   13.5288    7.7301   -5.9244 H   0  0  0  0  0
   11.9409    6.0299   -6.7746 H   0  0  0  0  0
    7.0257    5.8670   -7.0168 H   0  0  0  0  0
    8.5160    5.2185   -7.6424 H   0  0  0  0  0
    9.9255    6.8977   -8.6653 H   0  0  0  0  0
    9.6066   10.8992   -7.7805 H   0  0  0  0  0
    7.9330   10.4696   -5.9781 H   0  0  0  0  0
    7.2543    8.1150   -5.5203 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2031828

>  <PubChem CID>
70694282

>  <Formula>
C39H42FN7O2

>  <Molecular Weight>
659.810000

>  <IUPAC Name>
N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]benzamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NC(=O)C(CCCN=C(N)N)NC(=O)C3=CC=C(C=C3)CN(CC4=CC=C(C=C4)F)CC5=CN=CC=C5

>  <Isomeric SMILES>
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C3=CC=C(C=C3)CN(CC4=CC=C(C=C4)F)CC5=CN=CC=C5

>  <InChI Std. ID>
InChI=1S/C39H42FN7O2/c1-27(34-11-4-9-31-8-2-3-10-35(31)34)45-38(49)36(12-6-22-44-39(41)42)46-37(48)32-17-13-28(14-18-32)24-47(26-30-7-5-21-43-23-30)25-29-15-19-33(40)20-16-29/h2-5,7-11,13-21,23,27,36H,6,12,22,24-26H2,1H3,(H,45,49)(H,46,48)(H4,41,42,44)/t27-,36-/m0/s1

>  <InChI Key>
AEPMTVIAOAXCNH-WMELESEDSA-N

