
 CHEMBL181161

 98101  0  0  0  0  0  0  0  0999 V2000
    7.5730   -3.9436   -0.5767 C   0  0  0  0  0
    7.1990   -2.6045   -0.1866 N   0  0  0  0  0
    8.0686   -1.8781    0.5885 C   0  0  0  0  0
    9.1555   -2.2982    0.9559 O   0  0  0  0  0
    7.5557   -0.6402    0.8866 N   0  0  0  0  0
    8.3096    0.3331    1.6972 C   0  0  0  0  0
    8.6639   -0.2020    3.0921 C   0  0  0  0  0
    9.3366    0.7933    4.0113 C   0  0  0  0  0
    8.7272    2.0039    4.3662 C   0  0  0  0  0
    9.3741    2.8898    5.2320 C   0  0  0  0  0
   10.6260    2.5648    5.7555 C   0  0  0  0  0
   11.2405    1.3641    5.4150 C   0  0  0  0  0
   10.5973    0.4836    4.5442 C   0  0  0  0  0
   11.4071    3.6496    6.8386 Cl  0  0  0  0  0
    9.5280    0.8474    0.8923 C   0  0  0  0  0
   10.6719    0.4170    1.0130 O   0  0  0  0  0
    9.1999    1.7893   -0.0605 N   0  0  0  0  0
   10.1504    2.2228   -1.0939 C   0  0  0  0  0
    9.9026    1.3951   -2.3658 C   0  0  0  0  0
   10.7723    1.7548   -3.5452 C   0  0  0  0  0
   10.1937    2.2858   -4.7076 C   0  0  0  0  0
   10.9826    2.5927   -5.8161 C   0  0  0  0  0
   12.3577    2.3770   -5.7730 C   0  0  0  0  0
   12.9432    1.8542   -4.6205 C   0  0  0  0  0
   12.1550    1.5407   -3.5110 C   0  0  0  0  0
    9.8716    3.7177   -1.3202 C   0  0  0  0  0
    8.9670    4.1121   -2.0511 O   0  0  0  0  0
   10.5654    4.5676   -0.4741 N   0  0  0  0  0
   10.3930    6.0165   -0.5260 C   0  0  0  0  0
    8.9516    6.4831   -0.2270 C   0  0  0  0  0
    8.2257    5.7052    0.8819 C   0  0  0  0  0
    6.8979    6.3660    1.2405 C   0  0  0  0  0
    6.4517    5.8015    2.5130 N   0  0  0  0  0
    5.5917    6.4442    3.2048 C   0  0  0  0  0
    4.9706    7.6118    2.9359 N   0  0  0  0  0
    5.1648    5.9139    4.3719 N   0  0  0  0  0
   11.4769    6.7332    0.3358 C   0  0  0  0  0
   12.6039    6.9587   -0.1018 O   0  0  0  0  0
   11.1508    6.9603    1.6516 N   0  0  0  0  0
   12.0779    7.5488    2.6244 C   0  0  0  0  0
   11.3339    7.7541    3.9564 C   0  0  0  0  0
   12.1268    8.3626    5.0686 C   0  0  0  0  0
   12.4297    7.7425    6.2656 C   0  0  0  0  0
   13.1668    8.6065    7.0268 N   0  0  0  0  0
   13.3575    9.7867    6.3484 C   0  0  0  0  0
   14.0549   10.9386    6.7308 C   0  0  0  0  0
   14.0814   12.0065    5.8308 C   0  0  0  0  0
   13.4274   11.9274    4.6036 C   0  0  0  0  0
   12.7301   10.7699    4.2399 C   0  0  0  0  0
   12.6993    9.6716    5.1231 C   0  0  0  0  0
   13.2817    6.6114    2.8466 C   0  0  0  0  0
   13.2091    5.3856    2.8206 O   0  0  0  0  0
   14.4668    7.2319    3.1294 N   0  0  0  0  0
    6.7228   -4.4166   -1.0762 H   0  0  0  0  0
    7.8551   -4.5237    0.3054 H   0  0  0  0  0
    8.4236   -3.8893   -1.2609 H   0  0  0  0  0
    6.2227   -2.4485    0.0247 H   0  0  0  0  0
    6.9463   -0.2715    0.1727 H   0  0  0  0  0
    7.6245    1.1808    1.8185 H   0  0  0  0  0
    9.2970   -1.0940    3.0160 H   0  0  0  0  0
    7.7437   -0.5430    3.5900 H   0  0  0  0  0
    7.7471    2.2706    3.9793 H   0  0  0  0  0
    8.8984    3.8302    5.4973 H   0  0  0  0  0
   12.2163    1.1061    5.8134 H   0  0  0  0  0
   11.0936   -0.4482    4.2733 H   0  0  0  0  0
    8.2458    2.1187   -0.1447 H   0  0  0  0  0
   11.1782    2.0873   -0.7374 H   0  0  0  0  0
    8.8452    1.4764   -2.6553 H   0  0  0  0  0
   10.0535    0.3287   -2.1458 H   0  0  0  0  0
    9.1222    2.4664   -4.7561 H   0  0  0  0  0
   10.5223    3.0001   -6.7131 H   0  0  0  0  0
   12.9724    2.6145   -6.6358 H   0  0  0  0  0
   14.0167    1.6839   -4.5867 H   0  0  0  0  0
   12.6276    1.1185   -2.6274 H   0  0  0  0  0
   11.3429    4.2002    0.0688 H   0  0  0  0  0
   10.6121    6.3211   -1.5580 H   0  0  0  0  0
    8.3523    6.3910   -1.1429 H   0  0  0  0  0
    8.9640    7.5544    0.0069 H   0  0  0  0  0
    8.8421    5.6188    1.7826 H   0  0  0  0  0
    8.0315    4.6709    0.5672 H   0  0  0  0  0
    6.1591    6.1617    0.4548 H   0  0  0  0  0
    7.0466    7.4463    1.3131 H   0  0  0  0  0
    5.3037    8.1511    2.1530 H   0  0  0  0  0
    4.6742    8.1771    3.7194 H   0  0  0  0  0
    5.7338    5.1244    4.6538 H   0  0  0  0  0
    4.9669    6.5499    5.1278 H   0  0  0  0  0
   10.1832    6.9466    1.9168 H   0  0  0  0  0
   12.4332    8.5002    2.2068 H   0  0  0  0  0
   10.9383    6.7854    4.2948 H   0  0  0  0  0
   10.4514    8.3850    3.7831 H   0  0  0  0  0
   12.1859    6.7556    6.6375 H   0  0  0  0  0
   13.5235    8.4083    7.9515 H   0  0  0  0  0
   14.5596   11.0051    7.6887 H   0  0  0  0  0
   14.6185   12.9150    6.0957 H   0  0  0  0  0
   13.4569   12.7735    3.9214 H   0  0  0  0  0
   12.2200   10.7286    3.2819 H   0  0  0  0  0
   14.5377    8.2253    3.3149 H   0  0  0  0  0
   15.2698    6.6468    3.3224 H   0  0  0  0  0
  1  2  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  1 56  1  0  0  0
  2  3  1  0  0  0
  2 57  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 58  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  6 59  1  0  0  0
  7  8  1  0  0  0
  7 60  1  0  0  0
  7 61  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 62  1  0  0  0
 10 11  2  0  0  0
 10 63  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 64  1  0  0  0
 13 65  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 66  1  0  0  0
 18 26  1  0  0  0
 18 19  1  0  0  0
 18 67  1  0  0  0
 19 20  1  0  0  0
 19 68  1  0  0  0
 19 69  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 70  1  0  0  0
 22 23  2  0  0  0
 22 71  1  0  0  0
 23 24  1  0  0  0
 23 72  1  0  0  0
 24 25  2  0  0  0
 24 73  1  0  0  0
 25 74  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 75  1  0  0  0
 29 37  1  0  0  0
 29 30  1  0  0  0
 29 76  1  0  0  0
 30 31  1  0  0  0
 30 77  1  0  0  0
 30 78  1  0  0  0
 31 32  1  0  0  0
 31 79  1  0  0  0
 31 80  1  0  0  0
 32 33  1  0  0  0
 32 81  1  0  0  0
 32 82  1  0  0  0
 33 34  2  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 35 83  1  0  0  0
 35 84  1  0  0  0
 36 85  1  0  0  0
 36 86  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39 87  1  0  0  0
 40 51  1  0  0  0
 40 41  1  0  0  0
 40 88  1  0  0  0
 41 42  1  0  0  0
 41 89  1  0  0  0
 41 90  1  0  0  0
 42 50  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 43 91  1  0  0  0
 44 45  1  0  0  0
 44 92  1  0  0  0
 45 50  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 46 93  1  0  0  0
 47 48  2  0  0  0
 47 94  1  0  0  0
 48 49  1  0  0  0
 48 95  1  0  0  0
 49 50  2  0  0  0
 49 96  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 97  1  0  0  0
 53 98  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL181161

>  <PubChem CID>
44394731

>  <Formula>
C37H45ClN10O5

>  <Molecular Weight>
745.282000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-(methylcarbamoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CNC(=O)NC(CC1=CC=C(C=C1)Cl)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N

>  <Isomeric SMILES>
CNC(=O)N[C@@H](CC1=CC=C(C=C1)Cl)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N

>  <InChI Std. ID>
InChI=1S/C37H45ClN10O5/c1-42-37(53)48-31(19-23-13-15-25(38)16-14-23)35(52)47-30(18-22-8-3-2-4-9-22)34(51)45-28(12-7-17-43-36(40)41)33(50)46-29(32(39)49)20-24-21-44-27-11-6-5-10-26(24)27/h2-6,8-11,13-16,21,28-31,44H,7,12,17-20H2,1H3,(H2,39,49)(H,45,51)(H,46,50)(H,47,52)(H4,40,41,43)(H2,42,48,53)/t28-,29-,30-,31-/m0/s1

>  <InChI Key>
ACTPUDHTSAXOLZ-ORYMTKCHSA-N

