
 CHEMBL65100

104108  0  0  0  0  0  0  0  0999 V2000
    8.3967   -8.3586    2.7393 C   0  0  0  0  0
    7.2807   -8.4879    3.7846 C   0  0  0  0  0
    6.0793   -7.5662    3.5179 C   0  0  0  0  0
    6.5667   -6.1304    3.3355 C   0  0  0  0  0
    7.5449   -6.1027    2.1543 C   0  0  0  0  0
    8.7951   -6.9034    2.4693 C   0  0  0  0  0
    7.7113   -4.6156    1.9001 C   0  0  0  0  0
    6.2832   -4.0865    2.1122 C   0  0  0  0  0
    5.6237   -5.0750    2.9673 N   0  0  0  0  0
    4.2745   -5.1038    3.2895 C   0  0  0  0  0
    3.8902   -5.7192    4.2839 O   0  0  0  0  0
    3.2672   -4.4363    2.2813 C   0  0  0  0  0
    3.0960   -5.3825    1.0783 C   0  0  0  0  0
    2.0690   -6.4676    1.3112 C   0  0  0  0  0
    1.9922   -7.5391    0.4090 C   0  0  0  0  0
    1.0250   -8.5301    0.5679 C   0  0  0  0  0
    0.1258   -8.4606    1.6280 C   0  0  0  0  0
    0.1879   -7.3961    2.5275 C   0  0  0  0  0
    1.1463   -6.3826    2.3726 C   0  0  0  0  0
    1.1652   -5.2306    3.3548 C   0  0  0  0  0
    1.9454   -4.1062    2.8508 N   0  0  0  0  0
    1.4395   -2.8389    3.0694 C   0  0  0  0  0
    0.8135   -2.5721    4.1004 O   0  0  0  0  0
    1.6154   -1.7372    1.9944 C   0  0  0  0  0
    2.8102   -0.8257    2.2962 C   0  0  0  0  0
    2.8909    0.3403    1.3340 C   0  0  0  0  0
    2.1355    1.4992    1.5559 C   0  0  0  0  0
    2.1574    2.5447    0.6305 C   0  0  0  0  0
    2.9269    2.4396   -0.5269 C   0  0  0  0  0
    3.6858    1.2944   -0.7550 C   0  0  0  0  0
    3.6738    0.2527    0.1732 C   0  0  0  0  0
    1.6504   -2.2961    0.6382 N   0  0  0  0  0
    0.6040   -2.6492   -0.1594 C   0  0  0  0  0
    0.8426   -3.1632   -1.2519 O   0  0  0  0  0
   -0.8114   -2.3512    0.2838 C   0  0  0  0  0
   -1.2045   -0.9321   -0.1231 C   0  0  0  0  0
   -2.6089   -0.5832    0.3622 C   0  0  0  0  0
   -2.9810    0.7688   -0.0416 N   0  0  0  0  0
    6.3045   -2.6277    2.6066 C   0  0  0  0  0
    6.1480   -1.7389    1.7560 O   0  0  0  0  0
    6.5909   -2.1889    3.8538 N   0  0  0  0  0
    7.0030   -2.7813    5.1437 C   0  0  0  0  0
    5.9476   -3.6168    5.8762 C   0  0  0  0  0
    6.1413   -3.5689    7.4016 C   0  0  0  0  0
    5.1862   -4.5064    8.1399 C   0  0  0  0  0
    5.5674   -4.5560    9.5493 N   0  0  0  0  0
    5.0263   -3.7719   10.3978 C   0  0  0  0  0
    4.0977   -2.8067   10.2307 N   0  0  0  0  0
    5.3829   -3.8451   11.6985 N   0  0  0  0  0
    8.4186   -3.3815    5.1224 C   0  0  0  0  0
    8.8484   -4.3008    5.7962 O   0  0  0  0  0
    9.2682   -2.6732    4.3416 O   0  0  0  0  0
    8.0560   -8.8142    1.8010 H   0  0  0  0  0
    9.2753   -8.9263    3.0656 H   0  0  0  0  0
    7.6960   -8.2486    4.7720 H   0  0  0  0  0
    6.9408   -9.5287    3.8298 H   0  0  0  0  0
    5.3882   -7.6439    4.3630 H   0  0  0  0  0
    5.5363   -7.9052    2.6272 H   0  0  0  0  0
    7.0818   -5.8091    4.2454 H   0  0  0  0  0
    7.0635   -6.5371    1.2643 H   0  0  0  0  0
    9.5003   -6.8582    1.6321 H   0  0  0  0  0
    9.3068   -6.4902    3.3471 H   0  0  0  0  0
    8.4312   -4.1779    2.5906 H   0  0  0  0  0
    8.0707   -4.4065    0.8870 H   0  0  0  0  0
    5.7558   -4.0968    1.1506 H   0  0  0  0  0
    3.7280   -3.5090    1.9452 H   0  0  0  0  0
    4.0533   -5.8456    0.8106 H   0  0  0  0  0
    2.7635   -4.8062    0.2080 H   0  0  0  0  0
    2.6793   -7.6000   -0.4321 H   0  0  0  0  0
    0.9690   -9.3530   -0.1398 H   0  0  0  0  0
   -0.6299   -9.2320    1.7505 H   0  0  0  0  0
   -0.5265   -7.3533    3.3472 H   0  0  0  0  0
    0.1321   -4.8972    3.5164 H   0  0  0  0  0
    1.5569   -5.5497    4.3241 H   0  0  0  0  0
    0.7048   -1.1302    2.0598 H   0  0  0  0  0
    3.7448   -1.3862    2.2590 H   0  0  0  0  0
    2.7440   -0.4426    3.3225 H   0  0  0  0  0
    1.5199    1.5942    2.4475 H   0  0  0  0  0
    1.5700    3.4414    0.8096 H   0  0  0  0  0
    2.9369    3.2502   -1.2508 H   0  0  0  0  0
    4.2858    1.2096   -1.6576 H   0  0  0  0  0
    4.2768   -0.6314   -0.0230 H   0  0  0  0  0
    2.5476   -2.4867    0.2141 H   0  0  0  0  0
   -0.9148   -2.5034    1.3624 H   0  0  0  0  0
   -1.4756   -3.0823   -0.1926 H   0  0  0  0  0
   -1.1536   -0.8430   -1.2162 H   0  0  0  0  0
   -0.4832   -0.2092    0.2766 H   0  0  0  0  0
   -2.6606   -0.6522    1.4542 H   0  0  0  0  0
   -3.3404   -1.2893   -0.0452 H   0  0  0  0  0
   -2.2870    1.4329    0.3004 H   0  0  0  0  0
   -2.9524    0.8398   -1.0588 H   0  0  0  0  0
    6.6345   -1.1754    3.8462 H   0  0  0  0  0
    7.1367   -1.8822    5.7650 H   0  0  0  0  0
    5.9965   -4.6603    5.5734 H   0  0  0  0  0
    4.9430   -3.2477    5.6380 H   0  0  0  0  0
    5.9985   -2.5422    7.7602 H   0  0  0  0  0
    7.1705   -3.8443    7.6594 H   0  0  0  0  0
    5.2771   -5.5215    7.7358 H   0  0  0  0  0
    4.1420   -4.2110    7.9900 H   0  0  0  0  0
    3.9494   -2.5278    9.2703 H   0  0  0  0  0
    4.2658   -2.0042   10.8258 H   0  0  0  0  0
    5.9603   -4.6686   11.8439 H   0  0  0  0  0
    4.5792   -3.8652   12.3140 H   0  0  0  0  0
   10.1421   -3.0896    4.5008 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  2  3  1  0  0  0
  2 55  1  0  0  0
  2 56  1  0  0  0
  3  4  1  0  0  0
  3 57  1  0  0  0
  3 58  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 59  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 60  1  0  0  0
  6 61  1  0  0  0
  6 62  1  0  0  0
  7  8  1  0  0  0
  7 63  1  0  0  0
  7 64  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 65  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 12 66  1  0  0  0
 13 14  1  0  0  0
 13 67  1  0  0  0
 13 68  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 69  1  0  0  0
 16 17  2  0  0  0
 16 70  1  0  0  0
 17 18  1  0  0  0
 17 71  1  0  0  0
 18 19  2  0  0  0
 18 72  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 73  1  0  0  0
 20 74  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 75  1  0  0  0
 25 26  1  0  0  0
 25 76  1  0  0  0
 25 77  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 78  1  0  0  0
 28 29  2  0  0  0
 28 79  1  0  0  0
 29 30  1  0  0  0
 29 80  1  0  0  0
 30 31  2  0  0  0
 30 81  1  0  0  0
 31 82  1  0  0  0
 32 33  1  0  0  0
 32 83  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35 84  1  0  0  0
 35 85  1  0  0  0
 36 37  1  0  0  0
 36 86  1  0  0  0
 36 87  1  0  0  0
 37 38  1  0  0  0
 37 88  1  0  0  0
 37 89  1  0  0  0
 38 90  1  0  0  0
 38 91  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41 92  1  0  0  0
 42 50  1  0  0  0
 42 43  1  0  0  0
 42 93  1  0  0  0
 43 44  1  0  0  0
 43 94  1  0  0  0
 43 95  1  0  0  0
 44 45  1  0  0  0
 44 96  1  0  0  0
 44 97  1  0  0  0
 45 46  1  0  0  0
 45 98  1  0  0  0
 45 99  1  0  0  0
 46 47  2  0  0  0
 47 49  1  0  0  0
 47 48  1  0  0  0
 48100  1  0  0  0
 48101  1  0  0  0
 49102  1  0  0  0
 49103  1  0  0  0
 50 52  1  0  0  0
 50 51  2  0  0  0
 52104  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL65100

>  <PubChem CID>
44306584

>  <Formula>
C38H52N8O6

>  <Molecular Weight>
716.884000

>  <IUPAC Name>
2-[[1-[2-[2-(4-aminobutanoylamino)-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CC5=CC=CC=C5)NC(=O)CCCN)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CC5=CC=CC=C5)NC(=O)CCCN)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C38H52N8O6/c39-18-8-17-33(47)43-29(20-24-10-2-1-3-11-24)35(49)45-23-27-14-5-4-12-25(27)21-32(45)36(50)46-30-16-7-6-13-26(30)22-31(46)34(48)44-28(37(51)52)15-9-19-42-38(40)41/h1-5,10-12,14,26,28-32H,6-9,13,15-23,39H2,(H,43,47)(H,44,48)(H,51,52)(H4,40,41,42)

>  <InChI Key>
FDTLSGIHPYBNMY-UHFFFAOYSA-N

