
 CHEMBL409118

 72 73  0  0  0  0  0  0  0  0999 V2000
    1.5382   -1.3926    1.7857 C   0  0  0  0  0
    2.6537   -0.6115    2.3274 N   0  0  0  0  0
    3.3386   -1.2645    3.4496 C   0  0  0  0  0
    3.5866   -0.1021    1.3814 C   0  0  0  0  0
    3.9344   -0.8428    0.2444 C   0  0  0  0  0
    4.8799   -0.3655   -0.6508 C   0  0  0  0  0
    5.5041    0.8611   -0.4240 C   0  0  0  0  0
    5.2007    1.6723    0.6960 C   0  0  0  0  0
    4.2127    1.1689    1.6002 C   0  0  0  0  0
    3.8421    1.9654    2.7068 C   0  0  0  0  0
    4.4308    3.1950    2.9748 C   0  0  0  0  0
    5.4092    3.6778    2.1231 C   0  0  0  0  0
    5.7977    2.9398    0.9892 C   0  0  0  0  0
    6.9863    3.7703   -0.0732 S   0  0  0  0  0
    6.8503    3.3195   -1.4380 O   0  0  0  0  0
    6.9363    5.1794    0.2447 O   0  0  0  0  0
    8.4798    3.2461    0.5074 N   0  0  0  0  0
    8.8793    1.8547    0.2498 C   0  0  0  0  0
   10.3554    1.6387    0.5731 C   0  0  0  0  0
   10.8141    0.5398    0.8825 O   0  0  0  0  0
   11.1644    2.7442    0.4674 N   0  0  0  0  0
   12.6125    2.6715    0.6647 C   0  0  0  0  0
   13.3621    2.2547   -0.6061 C   0  0  0  0  0
   13.1014    0.9020   -0.9829 O   0  0  0  0  0
   13.1456    4.0232    1.1533 C   0  0  0  0  0
   12.6172    5.0870    0.8469 O   0  0  0  0  0
   14.2416    3.9222    1.9841 N   0  0  0  0  0
   14.9236    5.0806    2.5672 C   0  0  0  0  0
   14.0469    5.9642    3.4751 C   0  0  0  0  0
   13.4271    5.3135    4.7211 C   0  0  0  0  0
   12.3980    4.2283    4.4137 C   0  0  0  0  0
   11.8248    3.7464    5.6657 N   0  0  0  0  0
   10.9745    2.7917    5.5969 C   0  0  0  0  0
   10.5049    2.1169    4.5225 N   0  0  0  0  0
   10.4064    2.3177    6.7242 N   0  0  0  0  0
   16.1746    4.5982    3.3293 C   0  0  0  0  0
   17.1714    5.2900    3.5074 O   0  0  0  0  0
   16.0796    3.3646    3.9245 N   0  0  0  0  0
    1.0779   -0.8912    0.9272 H   0  0  0  0  0
    0.7615   -1.4970    2.5515 H   0  0  0  0  0
    1.8481   -2.4023    1.4931 H   0  0  0  0  0
    3.8247   -2.1948    3.1332 H   0  0  0  0  0
    2.6124   -1.5092    4.2332 H   0  0  0  0  0
    4.0931   -0.6162    3.9081 H   0  0  0  0  0
    3.4866   -1.8112    0.0468 H   0  0  0  0  0
    5.1368   -0.9498   -1.5313 H   0  0  0  0  0
    6.2330    1.1615   -1.1694 H   0  0  0  0  0
    3.0529    1.6250    3.3770 H   0  0  0  0  0
    4.1085    3.7778    3.8341 H   0  0  0  0  0
    5.8426    4.6538    2.3361 H   0  0  0  0  0
    8.6752    3.6112    1.4405 H   0  0  0  0  0
    8.7424    1.5971   -0.8044 H   0  0  0  0  0
    8.2982    1.1813    0.8862 H   0  0  0  0  0
   10.7645    3.6100    0.1040 H   0  0  0  0  0
   12.7909    1.9256    1.4495 H   0  0  0  0  0
   14.4441    2.3373   -0.4569 H   0  0  0  0  0
   13.0987    2.9028   -1.4497 H   0  0  0  0  0
   12.4856    0.5001   -0.3367 H   0  0  0  0  0
   14.7514    3.0451    2.0197 H   0  0  0  0  0
   15.2793    5.6795    1.7197 H   0  0  0  0  0
   13.2428    6.4175    2.8845 H   0  0  0  0  0
   14.6664    6.8021    3.8236 H   0  0  0  0  0
   12.9356    6.1046    5.3031 H   0  0  0  0  0
   14.2121    4.9153    5.3744 H   0  0  0  0  0
   12.8853    3.3878    3.9174 H   0  0  0  0  0
   11.6144    4.6342    3.7635 H   0  0  0  0  0
   11.0559    2.2212    3.6811 H   0  0  0  0  0
   10.3540    1.1340    4.7280 H   0  0  0  0  0
   10.6352    2.9247    7.5066 H   0  0  0  0  0
    9.4026    2.2134    6.6391 H   0  0  0  0  0
   15.1736    3.0448    4.2446 H   0  0  0  0  0
   16.8540    3.1436    4.5422 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
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  4  9  1  0  0  0
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  8 13  1  0  0  0
  9 10  1  0  0  0
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 27 28  1  0  0  0
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 31 32  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
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 36 37  2  0  0  0
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 38 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL409118

>  <PubChem CID>
10289657

>  <Formula>
C23H34N8O6S

>  <Molecular Weight>
550.635000

>  <IUPAC Name>
5-(diaminomethylideneamino)-2-[[2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanamide

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N

>  <Isomeric SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C23H34N8O6S/c1-31(2)18-9-3-7-15-14(18)6-4-10-19(15)38(36,37)28-12-20(33)29-17(13-32)22(35)30-16(21(24)34)8-5-11-27-23(25)26/h3-4,6-7,9-10,16-17,28,32H,5,8,11-13H2,1-2H3,(H2,24,34)(H,29,33)(H,30,35)(H4,25,26,27)

>  <InChI Key>
GNATZFCGYXHMGY-UHFFFAOYSA-N

