
 CHEMBL205455

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.6317    5.5662   -3.0281 C   0  0  0  0  0
    3.0951    5.3680   -1.6067 C   0  0  0  0  0
    2.8244    6.7467   -0.9749 C   0  0  0  0  0
    1.7710    4.5934   -1.6417 C   0  0  0  0  0
    4.1673    4.6423   -0.7664 C   0  0  0  0  0
    4.9385    5.2850   -0.0461 O   0  0  0  0  0
    4.2280    3.1071   -0.8210 C   0  0  0  0  0
    5.5867    2.5721   -0.7019 N   0  0  0  0  0
    6.1212    2.2438    0.5855 C   0  0  0  0  0
    5.5901    2.8176    1.7555 C   0  0  0  0  0
    6.1447    2.5702    3.0172 C   0  0  0  0  0
    7.2438    1.7329    3.1436 C   0  0  0  0  0
    7.7581    1.1114    2.0115 C   0  0  0  0  0
    7.1794    1.3420    0.7504 C   0  0  0  0  0
    7.6055    0.4809   -0.3728 C   0  0  0  0  0
    7.8991    0.9104   -1.5592 N   0  0  0  0  0
    7.6834    2.2465   -1.8313 N   0  0  0  0  0
    6.3487    2.6727   -1.8751 C   0  0  0  0  0
    5.8603    3.1709   -2.8970 O   0  0  0  0  0
    8.5475    2.7564   -2.8959 C   0  0  0  0  0
    9.5568    3.7032   -2.2548 C   0  0  0  0  0
    9.2259    4.8157   -1.8546 O   0  0  0  0  0
   10.8245    3.1449   -2.1490 N   0  0  0  0  0
   11.9958    3.7606   -1.6628 C   0  0  0  0  0
   12.0543    5.0783   -1.2025 C   0  0  0  0  0
   13.2590    5.6221   -0.7466 C   0  0  0  0  0
   14.4213    4.8543   -0.7477 C   0  0  0  0  0
   14.3775    3.5346   -1.2058 C   0  0  0  0  0
   13.1671    2.9929   -1.6618 C   0  0  0  0  0
   15.5836    2.6744   -1.2349 C   0  0  0  0  0
   15.6526    1.5644   -1.7296 O   0  0  0  0  0
   16.6403    3.2354   -0.6216 O   0  0  0  0  0
    7.5807   -1.0373   -0.1389 C   0  0  0  0  0
    8.6994   -1.7736   -0.8865 C   0  0  0  0  0
    8.5744   -3.2882   -0.7237 C   0  0  0  0  0
    7.1986   -3.7892   -1.1557 C   0  0  0  0  0
    6.0792   -3.0624   -0.4181 C   0  0  0  0  0
    6.1977   -1.5507   -0.5731 C   0  0  0  0  0
    3.7700    4.6093   -3.5416 H   0  0  0  0  0
    4.6027    6.0752   -3.0176 H   0  0  0  0  0
    2.9433    6.1677   -3.6323 H   0  0  0  0  0
    3.7259    7.3706   -0.9694 H   0  0  0  0  0
    2.4920    6.6430    0.0648 H   0  0  0  0  0
    2.0494    7.2930   -1.5237 H   0  0  0  0  0
    1.8571    3.6561   -2.2013 H   0  0  0  0  0
    0.9830    5.1805   -2.1271 H   0  0  0  0  0
    1.4326    4.3443   -0.6300 H   0  0  0  0  0
    3.8229    2.7650   -1.7790 H   0  0  0  0  0
    3.5769    2.6903   -0.0449 H   0  0  0  0  0
    4.7671    3.5253    1.7210 H   0  0  0  0  0
    5.7281    3.0602    3.8945 H   0  0  0  0  0
    7.6897    1.5574    4.1191 H   0  0  0  0  0
    8.6068    0.4407    2.1201 H   0  0  0  0  0
    8.0035    3.3263   -3.6557 H   0  0  0  0  0
    9.0448    1.9266   -3.4102 H   0  0  0  0  0
   10.9115    2.1733   -2.4255 H   0  0  0  0  0
   11.1749    5.7154   -1.1816 H   0  0  0  0  0
   13.2838    6.6505   -0.3916 H   0  0  0  0  0
   15.3510    5.2935   -0.3951 H   0  0  0  0  0
   13.1512    1.9651   -2.0194 H   0  0  0  0  0
   17.3465    2.5600   -0.6977 H   0  0  0  0  0
    7.6968   -1.2531    0.9290 H   0  0  0  0  0
    9.6762   -1.4422   -0.5143 H   0  0  0  0  0
    8.6753   -1.5312   -1.9564 H   0  0  0  0  0
    9.3495   -3.7878   -1.3154 H   0  0  0  0  0
    8.7482   -3.5587    0.3251 H   0  0  0  0  0
    7.0788   -3.6406   -2.2360 H   0  0  0  0  0
    7.1216   -4.8664   -0.9705 H   0  0  0  0  0
    5.1072   -3.3952   -0.7993 H   0  0  0  0  0
    6.1114   -3.3233    0.6468 H   0  0  0  0  0
    6.0073   -1.2767   -1.6192 H   0  0  0  0  0
    5.4132   -1.0634    0.0190 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 11 12  2  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 14  2  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 15 33  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 60  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 61  1  0  0  0
 33 38  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
 36 37  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
 37 38  1  0  0  0
 37 69  1  0  0  0
 37 70  1  0  0  0
 38 71  1  0  0  0
 38 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL205455

>  <PubChem CID>
11527738

>  <Formula>
C29H34N4O5

>  <Molecular Weight>
518.614000

>  <IUPAC Name>
3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC=CC(=C3)C(=O)O)C4CCCCC4

>  <Isomeric SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC=CC(=C3)C(=O)O)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C29H34N4O5/c1-29(2,3)24(34)17-32-23-15-8-7-14-22(23)26(19-10-5-4-6-11-19)31-33(28(32)38)18-25(35)30-21-13-9-12-20(16-21)27(36)37/h7-9,12-16,19H,4-6,10-11,17-18H2,1-3H3,(H,30,35)(H,36,37)

>  <InChI Key>
FYFOJUSNDFLZLR-UHFFFAOYSA-N

