
 CHEMBL3421680

 93 97  0  0  0  0  0  0  0  0999 V2000
    8.5421   -4.0995   -4.9265 C   0  0  0  0  0
    8.9665   -3.3250   -3.7083 C   0  0  0  0  0
   10.1371   -3.2522   -3.3477 O   0  0  0  0  0
    7.9403   -2.7090   -3.0377 N   0  0  0  0  0
    8.1802   -1.8847   -1.8475 C   0  0  0  0  0
    9.0609   -0.6655   -2.0734 C   0  0  0  0  0
    8.5877    0.1093   -3.1912 N   0  0  0  0  0
    7.3406    0.6368   -3.3288 C   0  0  0  0  0
    7.3850    1.2043   -4.5821 C   0  0  0  0  0
    8.6079    0.9854   -5.1494 N   0  0  0  0  0
    9.3451    0.3142   -4.2775 N   0  0  0  0  0
    6.3393    0.6333   -2.2562 C   0  0  0  0  0
    5.9166   -0.7166   -1.8735 N   0  0  0  0  0
    6.8073   -1.5794   -1.2117 C   0  0  0  0  0
    6.4388   -2.2554   -0.2449 O   0  0  0  0  0
    4.4842   -0.8827   -1.4747 C   0  0  0  0  0
    4.0578   -0.1784   -0.1569 C   0  0  0  0  0
    3.9439    1.3324   -0.1899 C   0  0  0  0  0
    2.8139    1.9587   -0.7361 C   0  0  0  0  0
    2.7223    3.3510   -0.7909 C   0  0  0  0  0
    3.7573    4.1362   -0.2913 C   0  0  0  0  0
    4.8730    3.5300    0.2811 C   0  0  0  0  0
    4.9584    2.1379    0.3455 C   0  0  0  0  0
    3.4389   -0.6891   -2.5943 C   0  0  0  0  0
    2.2287   -0.7045   -2.3705 O   0  0  0  0  0
    3.9394   -0.5883   -3.8734 N   0  0  0  0  0
    3.0285   -0.5407   -5.0112 C   0  0  0  0  0
    3.5629    0.3575   -6.1266 C   0  0  0  0  0
    3.6013    1.8287   -5.6676 C   0  0  0  0  0
    4.1270    2.7887   -6.7323 C   0  0  0  0  0
    5.4870    2.3854   -7.0843 N   0  0  0  0  0
    6.1812    3.1127   -7.8623 C   0  0  0  0  0
    5.8782    4.2911   -8.4566 N   0  0  0  0  0
    7.4352    2.7390   -8.1893 N   0  0  0  0  0
    2.7649   -1.9873   -5.4802 C   0  0  0  0  0
    3.6049   -2.8812   -5.3990 O   0  0  0  0  0
    1.4877   -2.1802   -5.9468 N   0  0  0  0  0
    0.9414   -3.4602   -6.3921 C   0  0  0  0  0
   -0.2766   -3.8880   -5.5404 C   0  0  0  0  0
   -1.4923   -3.0114   -5.6899 C   0  0  0  0  0
   -2.6691   -3.3478   -6.3335 C   0  0  0  0  0
   -3.4751   -2.2398   -6.3632 N   0  0  0  0  0
   -2.8446   -1.1782   -5.7604 C   0  0  0  0  0
   -3.2362    0.1615   -5.6447 C   0  0  0  0  0
   -2.3898    1.0268   -4.9460 C   0  0  0  0  0
   -1.2332    0.5557   -4.3311 C   0  0  0  0  0
   -0.8729   -0.7904   -4.4394 C   0  0  0  0  0
   -1.6535   -1.6648   -5.2239 C   0  0  0  0  0
    0.6287   -3.3097   -7.8945 C   0  0  0  0  0
    0.8747   -2.2911   -8.5406 O   0  0  0  0  0
    0.1009   -4.3922   -8.5355 N   0  0  0  0  0
    8.7924   -5.1535   -4.7832 H   0  0  0  0  0
    9.0681   -3.7074   -5.8006 H   0  0  0  0  0
    7.4659   -4.0171   -5.1054 H   0  0  0  0  0
    6.9853   -2.9197   -3.3036 H   0  0  0  0  0
    8.7077   -2.5266   -1.1284 H   0  0  0  0  0
   10.0990   -0.9490   -2.2753 H   0  0  0  0  0
    9.0640   -0.0062   -1.1973 H   0  0  0  0  0
    6.6234    1.7723   -5.0873 H   0  0  0  0  0
    5.4706    1.2146   -2.5810 H   0  0  0  0  0
    6.7663    1.1157   -1.3728 H   0  0  0  0  0
    4.3734   -1.9594   -1.2710 H   0  0  0  0  0
    4.7478   -0.4596    0.6479 H   0  0  0  0  0
    3.0803   -0.5711    0.1567 H   0  0  0  0  0
    1.9792    1.3704   -1.1142 H   0  0  0  0  0
    1.8384    3.8185   -1.2160 H   0  0  0  0  0
    3.6859    5.2196   -0.3335 H   0  0  0  0  0
    5.6732    4.1433    0.6860 H   0  0  0  0  0
    5.8306    1.6849    0.8133 H   0  0  0  0  0
    4.8666   -0.9639   -4.0407 H   0  0  0  0  0
    2.0746   -0.1236   -4.6682 H   0  0  0  0  0
    2.9237    0.2731   -7.0142 H   0  0  0  0  0
    4.5641    0.0213   -6.4225 H   0  0  0  0  0
    4.2251    1.9164   -4.7699 H   0  0  0  0  0
    2.5929    2.1450   -5.3797 H   0  0  0  0  0
    4.1235    3.8023   -6.3114 H   0  0  0  0  0
    3.4774    2.7722   -7.6100 H   0  0  0  0  0
    5.0875    4.7698   -8.0531 H   0  0  0  0  0
    6.6861    4.8981   -8.5236 H   0  0  0  0  0
    7.6391    1.8110   -7.8207 H   0  0  0  0  0
    7.6022    2.7625   -9.1870 H   0  0  0  0  0
    0.9597   -1.3647   -6.2409 H   0  0  0  0  0
    1.7202   -4.2256   -6.2964 H   0  0  0  0  0
    0.0071   -3.9136   -4.4803 H   0  0  0  0  0
   -0.5553   -4.9164   -5.8054 H   0  0  0  0  0
   -2.9948   -4.2690   -6.7966 H   0  0  0  0  0
   -4.3905   -2.1936   -6.7885 H   0  0  0  0  0
   -4.1527    0.5263   -6.0961 H   0  0  0  0  0
   -2.6476    2.0808   -4.8659 H   0  0  0  0  0
   -0.5998    1.2329   -3.7649 H   0  0  0  0  0
    0.0217   -1.1482   -3.9373 H   0  0  0  0  0
   -0.3197   -5.1705   -8.0510 H   0  0  0  0  0
   -0.1391   -4.2535   -9.5100 H   0  0  0  0  0
  1  2  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 55  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 56  1  0  0  0
  6  7  1  0  0  0
  6 57  1  0  0  0
  6 58  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 59  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 60  1  0  0  0
 12 61  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 16 62  1  0  0  0
 17 18  1  0  0  0
 17 63  1  0  0  0
 17 64  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 65  1  0  0  0
 20 21  2  0  0  0
 20 66  1  0  0  0
 21 22  1  0  0  0
 21 67  1  0  0  0
 22 23  2  0  0  0
 22 68  1  0  0  0
 23 69  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 70  1  0  0  0
 27 35  1  0  0  0
 27 28  1  0  0  0
 27 71  1  0  0  0
 28 29  1  0  0  0
 28 72  1  0  0  0
 28 73  1  0  0  0
 29 30  1  0  0  0
 29 74  1  0  0  0
 29 75  1  0  0  0
 30 31  1  0  0  0
 30 76  1  0  0  0
 30 77  1  0  0  0
 31 32  2  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 33 78  1  0  0  0
 33 79  1  0  0  0
 34 80  1  0  0  0
 34 81  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 82  1  0  0  0
 38 49  1  0  0  0
 38 39  1  0  0  0
 38 83  1  0  0  0
 39 40  1  0  0  0
 39 84  1  0  0  0
 39 85  1  0  0  0
 40 48  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 86  1  0  0  0
 42 43  1  0  0  0
 42 87  1  0  0  0
 43 48  1  0  0  0
 43 44  2  0  0  0
 44 45  1  0  0  0
 44 88  1  0  0  0
 45 46  2  0  0  0
 45 89  1  0  0  0
 46 47  1  0  0  0
 46 90  1  0  0  0
 47 48  2  0  0  0
 47 91  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51 92  1  0  0  0
 51 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3421680

>  <PubChem CID>
118735103

>  <Formula>
C34H42N12O5

>  <Molecular Weight>
698.789000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[(7S)-7-acetamido-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
-0.9

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)NC1CN2C(=CN=N2)CN(C1=O)C(CC3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@H]1CN2C(=CN=N2)CN(C1=O)[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N

>  <InChI Std. ID>
InChI=1S/C34H42N12O5/c1-20(47)41-28-19-46-23(17-40-44-46)18-45(33(28)51)29(14-21-8-3-2-4-9-21)32(50)42-26(12-7-13-38-34(36)37)31(49)43-27(30(35)48)15-22-16-39-25-11-6-5-10-24(22)25/h2-6,8-11,16-17,26-29,39H,7,12-15,18-19H2,1H3,(H2,35,48)(H,41,47)(H,42,50)(H,43,49)(H4,36,37,38)/t26-,27-,28-,29+/m0/s1

>  <InChI Key>
BVHVEJVRGYHQTC-XFTNXAEASA-N

