
 CHEMBL177799

 92 95  0  0  0  0  0  0  0  0999 V2000
    3.2445    1.4297    1.2016 C   0  0  0  0  0
    4.5140    0.8561    0.5901 C   0  0  0  0  0
    4.0143   -0.5367    0.0809 C   0  0  0  0  0
    4.0335   -0.8120   -1.1253 O   0  0  0  0  0
    3.4658   -1.4856    0.9324 N   0  0  0  0  0
    3.5072   -1.6958    2.4173 C   0  0  0  0  0
    2.6005   -0.7817    3.3050 C   0  0  0  0  0
    3.3462   -0.1076    4.5020 C   0  0  0  0  0
    3.1822    1.4336    4.6563 C   0  0  0  0  0
    4.4585    2.2375    4.2775 C   0  0  0  0  0
    4.2073    3.5168    3.4403 C   0  0  0  0  0
    5.3487    3.8679    2.4418 C   0  0  0  0  0
    4.9326    4.0677    0.9643 C   0  0  0  0  0
    5.3744    3.1429   -0.2071 C   0  0  0  0  0
    6.1180    3.6076   -1.0804 O   0  0  0  0  0
    4.8991    1.8693   -0.4231 N   0  0  0  0  0
    3.1384   -3.1575    2.8039 C   0  0  0  0  0
    3.5856   -3.6739    3.8279 O   0  0  0  0  0
    2.1028   -3.7317    2.0937 N   0  0  0  0  0
    1.5598   -5.0416    2.4823 C   0  0  0  0  0
    0.1038   -5.1504    2.0520 C   0  0  0  0  0
   -0.5314   -6.4122    2.5472 C   0  0  0  0  0
   -0.8946   -7.3485    1.8573 O   0  0  0  0  0
   -0.6775   -6.4441    3.8829 O   0  0  0  0  0
    2.3955   -6.1842    1.8580 C   0  0  0  0  0
    2.9314   -6.0972    0.7567 O   0  0  0  0  0
    2.4437   -7.3253    2.6285 N   0  0  0  0  0
    3.2835   -8.4830    2.3059 C   0  0  0  0  0
    3.8076   -9.1744    3.5802 C   0  0  0  0  0
    4.8417   -8.3784    4.3494 C   0  0  0  0  0
    4.5104   -7.1700    4.9791 C   0  0  0  0  0
    5.4681   -6.4446    5.6882 C   0  0  0  0  0
    6.7664   -6.9305    5.8012 C   0  0  0  0  0
    7.1074   -8.1399    5.1996 C   0  0  0  0  0
    6.1529   -8.8587    4.4750 C   0  0  0  0  0
    2.4066   -9.4691    1.5173 C   0  0  0  0  0
    1.7595  -10.3787    2.0328 O   0  0  0  0  0
    2.3029   -9.2073    0.1798 N   0  0  0  0  0
    5.7938    0.5536    1.4286 C   0  0  0  0  0
    6.9395   -0.0931    0.6615 C   0  0  0  0  0
    7.6783    0.5054   -0.3454 C   0  0  0  0  0
    8.6102   -0.3810   -0.8039 N   0  0  0  0  0
    8.5613   -1.5363   -0.0666 C   0  0  0  0  0
    9.3591   -2.6832   -0.1582 C   0  0  0  0  0
    9.1100   -3.7198    0.7412 C   0  0  0  0  0
    8.1030   -3.6079    1.6941 C   0  0  0  0  0
    7.3145   -2.4516    1.7702 C   0  0  0  0  0
    7.5326   -1.3886    0.8687 C   0  0  0  0  0
    2.3373    0.8949    0.8952 H   0  0  0  0  0
    3.0062    2.4501    0.9078 H   0  0  0  0  0
    3.3212    1.4025    2.2653 H   0  0  0  0  0
    3.3588   -2.3353    0.3881 H   0  0  0  0  0
    4.5494   -1.5999    2.7040 H   0  0  0  0  0
    2.0167   -0.0719    2.7237 H   0  0  0  0  0
    1.8148   -1.4021    3.7618 H   0  0  0  0  0
    2.9302   -0.5577    5.4143 H   0  0  0  0  0
    4.4071   -0.3780    4.5114 H   0  0  0  0  0
    2.2974    1.7825    4.1125 H   0  0  0  0  0
    2.9722    1.6456    5.7131 H   0  0  0  0  0
    4.9705    2.5289    5.2040 H   0  0  0  0  0
    5.1598    1.5855    3.7609 H   0  0  0  0  0
    3.2445    3.4782    2.9252 H   0  0  0  0  0
    4.1057    4.3511    4.1480 H   0  0  0  0  0
    5.7277    4.8443    2.7804 H   0  0  0  0  0
    6.2169    3.2193    2.5479 H   0  0  0  0  0
    3.8609    4.2674    0.8724 H   0  0  0  0  0
    5.3805    5.0359    0.6849 H   0  0  0  0  0
    5.2588    1.4620   -1.2818 H   0  0  0  0  0
    1.8972   -3.3912    1.1633 H   0  0  0  0  0
    1.6380   -5.1252    3.5738 H   0  0  0  0  0
    0.0144   -5.1300    0.9594 H   0  0  0  0  0
   -0.4826   -4.3034    2.4284 H   0  0  0  0  0
   -1.1731   -7.2755    4.0578 H   0  0  0  0  0
    1.8120   -7.4331    3.4120 H   0  0  0  0  0
    4.1207   -8.1647    1.6730 H   0  0  0  0  0
    4.2401  -10.1453    3.3024 H   0  0  0  0  0
    2.9796   -9.4064    4.2639 H   0  0  0  0  0
    3.5036   -6.7672    4.9307 H   0  0  0  0  0
    5.1935   -5.4993    6.1502 H   0  0  0  0  0
    7.5090   -6.3687    6.3607 H   0  0  0  0  0
    8.1188   -8.5256    5.2963 H   0  0  0  0  0
    6.4432   -9.8018    4.0174 H   0  0  0  0  0
    2.5750   -8.2967   -0.1825 H   0  0  0  0  0
    1.6266   -9.7437   -0.3440 H   0  0  0  0  0
    5.5812   -0.0386    2.3122 H   0  0  0  0  0
    6.2212    1.4732    1.8122 H   0  0  0  0  0
    7.6221    1.4892   -0.7923 H   0  0  0  0  0
    9.2643   -0.2024   -1.5536 H   0  0  0  0  0
   10.1506   -2.7650   -0.8966 H   0  0  0  0  0
    9.7157   -4.6220    0.6992 H   0  0  0  0  0
    7.9272   -4.4232    2.3921 H   0  0  0  0  0
    6.5567   -2.3878    2.5408 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2 16  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  6 53  1  0  0  0
  7  8  1  0  0  0
  7 54  1  0  0  0
  7 55  1  0  0  0
  8  9  1  0  0  0
  8 56  1  0  0  0
  8 57  1  0  0  0
  9 10  1  0  0  0
  9 58  1  0  0  0
  9 59  1  0  0  0
 10 11  1  0  0  0
 10 60  1  0  0  0
 10 61  1  0  0  0
 11 12  1  0  0  0
 11 62  1  0  0  0
 11 63  1  0  0  0
 12 13  1  0  0  0
 12 64  1  0  0  0
 12 65  1  0  0  0
 13 14  1  0  0  0
 13 66  1  0  0  0
 13 67  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 68  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 69  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 70  1  0  0  0
 21 22  1  0  0  0
 21 71  1  0  0  0
 21 72  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 73  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 74  1  0  0  0
 28 36  1  0  0  0
 28 29  1  0  0  0
 28 75  1  0  0  0
 29 30  1  0  0  0
 29 76  1  0  0  0
 29 77  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 78  1  0  0  0
 32 33  2  0  0  0
 32 79  1  0  0  0
 33 34  1  0  0  0
 33 80  1  0  0  0
 34 35  2  0  0  0
 34 81  1  0  0  0
 35 82  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 83  1  0  0  0
 38 84  1  0  0  0
 39 40  1  0  0  0
 39 85  1  0  0  0
 39 86  1  0  0  0
 40 48  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 87  1  0  0  0
 42 43  1  0  0  0
 42 88  1  0  0  0
 43 48  1  0  0  0
 43 44  2  0  0  0
 44 45  1  0  0  0
 44 89  1  0  0  0
 45 46  2  0  0  0
 45 90  1  0  0  0
 46 47  1  0  0  0
 46 91  1  0  0  0
 47 48  2  0  0  0
 47 92  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL177799

>  <PubChem CID>
44387568

>  <Formula>
C35H44N6O7

>  <Molecular Weight>
660.772000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-2-methyl-3,13-dioxo-1,4-diazacyclotridecane-5-carbonyl]amino]-4-oxobutanoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1(C(=O)NC(CCCCCCCC(=O)N1)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N)CC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
C[C@@]1(C(=O)N[C@@H](CCCCCCCC(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)CC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C35H44N6O7/c1-35(20-23-21-37-25-15-11-10-14-24(23)25)34(48)40-26(16-8-3-2-4-9-17-29(42)41-35)32(46)39-28(19-30(43)44)33(47)38-27(31(36)45)18-22-12-6-5-7-13-22/h5-7,10-15,21,26-28,37H,2-4,8-9,16-20H2,1H3,(H2,36,45)(H,38,47)(H,39,46)(H,40,48)(H,41,42)(H,43,44)/t26-,27-,28-,35-/m0/s1

>  <InChI Key>
BDKLOKRNGDIZTO-BGNUVLEZSA-N

