
 CHEMBL3144155

 72 73  0  0  0  0  0  0  0  0999 V2000
    2.5790    3.7868    5.6799 C   0  0  0  0  0
    3.0464    3.4152    4.3426 N   0  0  0  0  0
    1.9677    3.0631    3.4088 C   0  0  0  0  0
    3.9784    4.3076    3.7381 C   0  0  0  0  0
    3.8700    5.6915    3.9386 C   0  0  0  0  0
    4.7447    6.5699    3.3210 C   0  0  0  0  0
    5.7484    6.0830    2.4863 C   0  0  0  0  0
    5.9346    4.6998    2.2426 C   0  0  0  0  0
    5.0207    3.8083    2.8891 C   0  0  0  0  0
    5.1775    2.4184    2.6856 C   0  0  0  0  0
    6.1508    1.8869    1.8474 C   0  0  0  0  0
    7.0307    2.7400    1.2075 C   0  0  0  0  0
    6.9490    4.1299    1.4102 C   0  0  0  0  0
    8.1869    5.0616    0.5197 S   0  0  0  0  0
    8.1476    4.6187   -0.8568 O   0  0  0  0  0
    8.1648    6.4686    0.8477 O   0  0  0  0  0
    9.6241    4.4590    1.1405 N   0  0  0  0  0
   10.1518    5.0497    2.3769 C   0  0  0  0  0
   11.4345    4.3094    2.7518 C   0  0  0  0  0
   11.4551    3.3818    3.5553 O   0  0  0  0  0
   12.5521    4.7150    2.0367 N   0  0  0  0  0
   13.8800    4.1846    2.3891 C   0  0  0  0  0
   14.7774    4.1240    1.1454 C   0  0  0  0  0
   14.2474    3.2150    0.1798 O   0  0  0  0  0
   14.5431    5.0783    3.4565 C   0  0  0  0  0
   14.0925    6.1812    3.7687 O   0  0  0  0  0
   15.6976    4.5516    4.0007 N   0  0  0  0  0
   16.5795    5.3625    4.8377 C   0  0  0  0  0
   17.4920    4.4665    5.6848 C   0  0  0  0  0
   16.7163    3.5292    6.6168 C   0  0  0  0  0
   17.6537    2.6426    7.4370 C   0  0  0  0  0
   18.4402    3.4887    8.3287 N   0  0  0  0  0
   19.2964    2.9276    9.0942 C   0  0  0  0  0
   19.6238    1.6242    9.2271 N   0  0  0  0  0
   20.0276    3.6773    9.9456 N   0  0  0  0  0
   17.4551    6.2436    3.9166 C   0  0  0  0  0
   17.4967    6.1203    2.6936 O   0  0  0  0  0
   18.2409    7.1693    4.5428 N   0  0  0  0  0
    3.4091    4.1031    6.3216 H   0  0  0  0  0
    2.1192    2.9155    6.1595 H   0  0  0  0  0
    1.8239    4.5805    5.6448 H   0  0  0  0  0
    1.5216    3.9506    2.9455 H   0  0  0  0  0
    1.1703    2.5251    3.9348 H   0  0  0  0  0
    2.3276    2.3959    2.6190 H   0  0  0  0  0
    3.0846    6.1088    4.5604 H   0  0  0  0  0
    4.6429    7.6408    3.4778 H   0  0  0  0  0
    6.3755    6.8396    2.0290 H   0  0  0  0  0
    4.5184    1.7202    3.1997 H   0  0  0  0  0
    6.2197    0.8121    1.7036 H   0  0  0  0  0
    7.7896    2.3188    0.5505 H   0  0  0  0  0
   10.2806    4.1677    0.4191 H   0  0  0  0  0
    9.4353    4.9593    3.1983 H   0  0  0  0  0
   10.3916    6.1075    2.2272 H   0  0  0  0  0
   12.5460    5.6815    1.7259 H   0  0  0  0  0
   13.7530    3.1781    2.8048 H   0  0  0  0  0
   15.7843    3.7746    1.3925 H   0  0  0  0  0
   14.8753    5.1074    0.6732 H   0  0  0  0  0
   13.3319    3.4952    0.0046 H   0  0  0  0  0
   16.1394    3.7809    3.5166 H   0  0  0  0  0
   15.9727    6.0203    5.4709 H   0  0  0  0  0
   18.1658    5.0944    6.2798 H   0  0  0  0  0
   18.1347    3.8678    5.0250 H   0  0  0  0  0
   16.0577    2.8793    6.0291 H   0  0  0  0  0
   16.0799    4.1202    7.2862 H   0  0  0  0  0
   18.3034    2.0757    6.7590 H   0  0  0  0  0
   17.0513    1.9338    8.0171 H   0  0  0  0  0
   19.2948    1.0261    8.4805 H   0  0  0  0  0
   20.6144    1.4888    9.3934 H   0  0  0  0  0
   19.6615    4.6241    9.9692 H   0  0  0  0  0
   20.0522    3.2837   10.8784 H   0  0  0  0  0
   18.2510    7.3046    5.5448 H   0  0  0  0  0
   18.8329    7.7552    3.9686 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
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  6  7  2  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 14 16  2  0  0  0
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 17 18  1  0  0  0
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 21 22  1  0  0  0
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 22 25  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
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 23 57  1  0  0  0
 24 58  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 36  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  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
 35 69  1  0  0  0
 35 70  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 71  1  0  0  0
 38 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3144155

>  <PubChem CID>
10650317

>  <Formula>
C23H34N8O6S

>  <Molecular Weight>
550.635000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-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)N[C@@H](CO)C(=O)N[C@@H](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)/t16-,17-/m0/s1

>  <InChI Key>
GNATZFCGYXHMGY-IRXDYDNUSA-N

