
 CHEMBL411798

152158  0  0  0  0  0  0  0  0999 V2000
   13.7809   -4.5528   11.1154 C   0  0  0  0  0
   12.3914   -4.4771   11.0560 C   0  0  0  0  0
   11.6716   -5.3870   10.2755 C   0  0  0  0  0
   12.3332   -6.3742    9.5320 C   0  0  0  0  0
   13.7309   -6.4497    9.6170 C   0  0  0  0  0
   14.4508   -5.5423   10.4004 C   0  0  0  0  0
   11.6244   -7.3458    8.6837 C   0  0  0  0  0
   10.4675   -7.0860    8.0538 C   0  0  0  0  0
    9.8748   -8.1017    7.1674 C   0  0  0  0  0
    9.7084   -9.2574    7.5483 O   0  0  0  0  0
    9.5143   -7.7559    5.9002 N   0  0  0  0  0
    9.8345   -6.5709    5.0769 C   0  0  0  0  0
    9.3368   -5.2315    5.6441 C   0  0  0  0  0
    9.4233   -4.0989    4.6430 C   0  0  0  0  0
    8.4205   -3.9127    3.6814 C   0  0  0  0  0
    8.5250   -2.8796    2.7487 C   0  0  0  0  0
    9.6289   -2.0356    2.7778 C   0  0  0  0  0
   10.6329   -2.2040    3.7222 C   0  0  0  0  0
   10.5317   -3.2359    4.6541 C   0  0  0  0  0
    9.7285   -1.0476    1.8788 F   0  0  0  0  0
   11.3479   -6.5569    4.8228 C   0  0  0  0  0
   12.1357   -6.0639    5.6370 O   0  0  0  0  0
   11.9122   -7.1808    3.7590 N   0  0  0  0  0
   11.3915   -7.7734    2.5175 C   0  0  0  0  0
   10.4548   -8.9816    2.7112 C   0  0  0  0  0
   10.2267   -9.7196    1.4053 C   0  0  0  0  0
   11.2541  -10.4757    0.8282 C   0  0  0  0  0
   11.1077  -11.0107   -0.4547 C   0  0  0  0  0
    9.9159  -10.8482   -1.1657 C   0  0  0  0  0
    8.8765  -10.1297   -0.5722 C   0  0  0  0  0
    9.0267   -9.5671    0.6999 C   0  0  0  0  0
    9.7681  -11.2875   -2.4902 N   0  0  0  0  0
    9.9264  -12.5281   -2.8005 C   0  0  0  0  0
   10.2207  -13.5941   -2.0203 N   0  0  0  0  0
    9.8054  -12.9208   -4.0893 N   0  0  0  0  0
   10.7639   -6.7039    1.5978 C   0  0  0  0  0
    9.5911   -6.3469    1.7588 O   0  0  0  0  0
   11.4705   -6.0590    0.6275 N   0  0  0  0  0
   12.8825   -6.0896    0.1969 C   0  0  0  0  0
   13.8689   -5.7237    1.3150 C   0  0  0  0  0
   15.3236   -5.7169    0.9043 C   0  0  0  0  0
   15.9502   -4.5569    0.4340 C   0  0  0  0  0
   17.3171   -4.5667    0.1248 C   0  0  0  0  0
   18.0571   -5.7486    0.2469 C   0  0  0  0  0
   17.4282   -6.9083    0.7075 C   0  0  0  0  0
   16.0763   -6.8917    1.0348 C   0  0  0  0  0
   19.5193   -5.8227    0.0060 C   0  0  0  0  0
   20.1798   -6.5737    0.7227 O   0  0  0  0  0
   20.2196   -5.0500   -1.0533 C   0  0  0  0  0
   19.5719   -4.5466   -2.1875 C   0  0  0  0  0
   20.2958   -3.8353   -3.1489 C   0  0  0  0  0
   21.6690   -3.6476   -2.9968 C   0  0  0  0  0
   22.3271   -4.1748   -1.8882 C   0  0  0  0  0
   21.6052   -4.8750   -0.9215 C   0  0  0  0  0
   13.2404   -7.4191   -0.4973 C   0  0  0  0  0
   13.4571   -8.4497    0.1473 O   0  0  0  0  0
   13.3053   -7.5395   -1.8489 N   0  0  0  0  0
   12.9929   -6.6178   -2.9454 C   0  0  0  0  0
   11.5107   -6.2162   -2.9601 C   0  0  0  0  0
   11.0466   -5.9150   -4.3900 C   0  0  0  0  0
    9.5576   -5.5861   -4.4501 C   0  0  0  0  0
    9.1338   -5.4920   -5.8445 N   0  0  0  0  0
    8.7699   -6.5427   -6.4738 C   0  0  0  0  0
    8.7045   -7.8322   -6.0740 N   0  0  0  0  0
    8.3955   -6.4492   -7.7678 N   0  0  0  0  0
   13.9617   -5.4160   -2.9640 C   0  0  0  0  0
   13.6315   -4.3050   -2.5379 O   0  0  0  0  0
   15.2576   -5.5419   -3.3666 N   0  0  0  0  0
   15.9359   -6.5513   -4.1878 C   0  0  0  0  0
   15.9109   -7.9829   -3.6446 C   0  0  0  0  0
   17.0860   -8.8065   -4.1836 C   0  0  0  0  0
   17.0333  -10.2646   -3.7188 C   0  0  0  0  0
   18.1774  -11.0092   -4.2464 N   0  0  0  0  0
   19.4518  -10.8283   -3.6710 C   0  0  0  0  0
   20.5741  -11.3574   -4.3754 C   0  0  0  0  0
   21.9175  -11.2802   -3.9319 C   0  0  0  0  0
   22.2348  -10.6793   -2.7074 C   0  0  0  0  0
   21.1836  -10.1959   -1.9217 C   0  0  0  0  0
   21.1771   -9.6506   -0.7004 N   0  0  0  0  0
   19.8599   -9.3606   -0.4164 O   0  0  0  0  0
   19.0208   -9.7284   -1.4494 N   0  0  0  0  0
   19.7999  -10.2673   -2.3996 C   0  0  0  0  0
   23.5854  -10.5696   -2.2417 N   0  0  0  0  0
   24.0002   -9.4429   -1.9452 O   0  0  0  0  0
   24.2614  -11.6066   -2.2536 O   0  0  0  0  0
   15.4242   -6.4729   -5.6298 C   0  0  0  0  0
   14.2609   -6.3746   -5.9845 O   0  0  0  0  0
   16.4115   -6.5372   -6.5450 O   0  0  0  0  0
   14.3402   -3.8434   11.7197 H   0  0  0  0  0
   11.8648   -3.7099   11.6175 H   0  0  0  0  0
   10.5879   -5.3115   10.2617 H   0  0  0  0  0
   14.2764   -7.2059    9.0576 H   0  0  0  0  0
   15.5349   -5.6066   10.4457 H   0  0  0  0  0
   12.1215   -8.3006    8.5252 H   0  0  0  0  0
    9.9379   -6.1555    8.1696 H   0  0  0  0  0
    9.1541   -8.5600    5.4024 H   0  0  0  0  0
    9.3130   -6.7439    4.1356 H   0  0  0  0  0
    9.9039   -4.9246    6.5267 H   0  0  0  0  0
    8.2952   -5.3315    5.9768 H   0  0  0  0  0
    7.5607   -4.5778    3.6418 H   0  0  0  0  0
    7.7564   -2.7337    1.9969 H   0  0  0  0  0
   11.4869   -1.5350    3.7279 H   0  0  0  0  0
   11.3263   -3.3684    5.3882 H   0  0  0  0  0
   12.9210   -7.1447    3.8399 H   0  0  0  0  0
   12.2916   -8.1484    2.0388 H   0  0  0  0  0
    9.4866   -8.6804    3.1220 H   0  0  0  0  0
   10.8880   -9.6804    3.4384 H   0  0  0  0  0
   12.2072  -10.5971    1.3400 H   0  0  0  0  0
   11.9448  -11.5315   -0.9119 H   0  0  0  0  0
    7.9516   -9.9773   -1.1221 H   0  0  0  0  0
    8.2139   -8.9721    1.1126 H   0  0  0  0  0
   10.0791  -13.4158   -1.0320 H   0  0  0  0  0
    9.7255  -14.4305   -2.3067 H   0  0  0  0  0
    9.7465  -12.1097   -4.6967 H   0  0  0  0  0
   10.5561  -13.5361   -4.3774 H   0  0  0  0  0
   10.8935   -5.3648    0.1652 H   0  0  0  0  0
   12.9442   -5.2915   -0.5391 H   0  0  0  0  0
   13.7828   -6.4160    2.1517 H   0  0  0  0  0
   13.6055   -4.7412    1.7290 H   0  0  0  0  0
   15.3891   -3.6283    0.3404 H   0  0  0  0  0
   17.7932   -3.6352   -0.1691 H   0  0  0  0  0
   17.9947   -7.8270    0.8426 H   0  0  0  0  0
   15.6217   -7.8063    1.4132 H   0  0  0  0  0
   18.5111   -4.7070   -2.3487 H   0  0  0  0  0
   19.7916   -3.4312   -4.0232 H   0  0  0  0  0
   22.2329   -3.0974   -3.7472 H   0  0  0  0  0
   23.4007   -4.0477   -1.7732 H   0  0  0  0  0
   22.1306   -5.2918   -0.0628 H   0  0  0  0  0
   13.4355   -8.5097   -2.1094 H   0  0  0  0  0
   13.1804   -7.2043   -3.8483 H   0  0  0  0  0
   11.3214   -5.3463   -2.3220 H   0  0  0  0  0
   10.9020   -7.0392   -2.5638 H   0  0  0  0  0
   11.2556   -6.7845   -5.0256 H   0  0  0  0  0
   11.6230   -5.0798   -4.8070 H   0  0  0  0  0
    9.3799   -4.6157   -3.9721 H   0  0  0  0  0
    8.9598   -6.3107   -3.8863 H   0  0  0  0  0
    8.7607   -7.9720   -5.0733 H   0  0  0  0  0
    7.8938   -8.3066   -6.4547 H   0  0  0  0  0
    8.6039   -5.5174   -8.1144 H   0  0  0  0  0
    8.8391   -7.1522   -8.3465 H   0  0  0  0  0
   15.7179   -4.6402   -3.3173 H   0  0  0  0  0
   16.9760   -6.1993   -4.1983 H   0  0  0  0  0
   14.9798   -8.4875   -3.9223 H   0  0  0  0  0
   15.9719   -7.9675   -2.5500 H   0  0  0  0  0
   18.0254   -8.3372   -3.8689 H   0  0  0  0  0
   17.0842   -8.7896   -5.2801 H   0  0  0  0  0
   16.1278  -10.7278   -4.1301 H   0  0  0  0  0
   16.9409  -10.3578   -2.6333 H   0  0  0  0  0
   18.2168  -10.9578   -5.2633 H   0  0  0  0  0
   20.3943  -11.8534   -5.3319 H   0  0  0  0  0
   22.7067  -11.6982   -4.5566 H   0  0  0  0  0
   15.9479   -6.4482   -7.4062 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 89  1  0  0  0
  2  3  1  0  0  0
  2 90  1  0  0  0
  3  4  2  0  0  0
  3 91  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 92  1  0  0  0
  6 93  1  0  0  0
  7  8  2  0  0  0
  7 94  1  0  0  0
  8  9  1  0  0  0
  8 95  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 96  1  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 12 97  1  0  0  0
 13 14  1  0  0  0
 13 98  1  0  0  0
 13 99  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15100  1  0  0  0
 16 17  2  0  0  0
 16101  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18102  1  0  0  0
 19103  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23104  1  0  0  0
 24 36  1  0  0  0
 24 25  1  0  0  0
 24105  1  0  0  0
 25 26  1  0  0  0
 25106  1  0  0  0
 25107  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27108  1  0  0  0
 28 29  2  0  0  0
 28109  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30110  1  0  0  0
 31111  1  0  0  0
 32 33  2  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34112  1  0  0  0
 34113  1  0  0  0
 35114  1  0  0  0
 35115  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38116  1  0  0  0
 39 55  1  0  0  0
 39 40  1  0  0  0
 39117  1  0  0  0
 40 41  1  0  0  0
 40118  1  0  0  0
 40119  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42120  1  0  0  0
 43 44  2  0  0  0
 43121  1  0  0  0
 44 45  1  0  0  0
 44 47  1  0  0  0
 45 46  2  0  0  0
 45122  1  0  0  0
 46123  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 50  2  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50124  1  0  0  0
 51 52  2  0  0  0
 51125  1  0  0  0
 52 53  1  0  0  0
 52126  1  0  0  0
 53 54  2  0  0  0
 53127  1  0  0  0
 54128  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 58  1  0  0  0
 57129  1  0  0  0
 58 66  1  0  0  0
 58 59  1  0  0  0
 58130  1  0  0  0
 59 60  1  0  0  0
 59131  1  0  0  0
 59132  1  0  0  0
 60 61  1  0  0  0
 60133  1  0  0  0
 60134  1  0  0  0
 61 62  1  0  0  0
 61135  1  0  0  0
 61136  1  0  0  0
 62 63  2  0  0  0
 63 65  1  0  0  0
 63 64  1  0  0  0
 64137  1  0  0  0
 64138  1  0  0  0
 65139  1  0  0  0
 65140  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68 69  1  0  0  0
 68141  1  0  0  0
 69 86  1  0  0  0
 69 70  1  0  0  0
 69142  1  0  0  0
 70 71  1  0  0  0
 70143  1  0  0  0
 70144  1  0  0  0
 71 72  1  0  0  0
 71145  1  0  0  0
 71146  1  0  0  0
 72 73  1  0  0  0
 72147  1  0  0  0
 72148  1  0  0  0
 73 74  1  0  0  0
 73149  1  0  0  0
 74 75  2  0  0  0
 74 82  1  0  0  0
 75 76  1  0  0  0
 75150  1  0  0  0
 76 77  2  0  0  0
 76151  1  0  0  0
 77 78  1  0  0  0
 77 83  1  0  0  0
 78 79  2  0  0  0
 78 82  1  0  0  0
 79 80  1  0  0  0
 80 81  1  0  0  0
 81 82  2  0  0  0
 83 85  1  0  0  0
 83 84  2  0  0  0
 86 88  1  0  0  0
 86 87  2  0  0  0
 88152  1  0  0  0
M  CHG  2  83   1  85  -1
M  END

>  <Chemical Name>
CHEMBL411798

>  <PubChem CID>
136209460

>  <Formula>
C61H64FN15O11

>  <Molecular Weight>
1202.275000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1=CC=C(C=C1)C=CC(=O)NC(CC2=CC=C(C=C2)F)C(=O)NC(CC3=CC=C(C=C3)N=C(N)N)C(=O)NC(CC4=CC=C(C=C4)C(=O)C5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCNC6=CC=C(C7=NON=C67)[N+](=O)[O-])C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)/C=C/C(=O)N[C@@H](CC2=CC=C(C=C2)F)C(=O)N[C@@H](CC3=CC=C(C=C3)N=C(N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)C(=O)C5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCNC6=CC=C(C7=NON=C67)[N+](=O)[O-])C(=O)O

>  <InChI Std. ID>
InChI=1S/C61H64FN15O11/c62-42-24-17-38(18-25-42)33-47(70-51(78)30-21-36-9-3-1-4-10-36)56(81)73-49(35-39-19-26-43(27-20-39)69-61(65)66)58(83)74-48(34-37-15-22-41(23-16-37)54(79)40-11-5-2-6-12-40)57(82)71-45(13-7-32-68-60(63)64)55(80)72-46(59(84)85)14-8-31-67-44-28-29-50(77(86)87)53-52(44)75-88-76-53/h1-6,9-12,15-30,45-49,67H,7-8,13-14,31-35H2,(H,70,78)(H,71,82)(H,72,80)(H,73,81)(H,74,83)(H,84,85)(H4,63,64,68)(H4,65,66,69)/b30-21+/t45-,46-,47-,48-,49-/m0/s1

>  <InChI Key>
AMLDCGHYDNTFAE-PEOMNQJNSA-N

