
 CHEMBL269790

 70 73  0  0  0  0  0  0  0  0999 V2000
    1.1602    2.1827    1.2338 C   0  0  0  0  0
    2.2849    3.1754    0.9243 C   0  0  0  0  0
    2.4553    4.1438    2.0951 C   0  0  0  0  0
    3.5840    2.4110    0.6132 C   0  0  0  0  0
    4.7299    3.3030    0.1163 C   0  0  0  0  0
    5.9225    2.4956   -0.1675 N   0  0  0  0  0
    6.7816    2.0916    0.9072 C   0  0  0  0  0
    7.0171    2.9279    2.0094 C   0  0  0  0  0
    7.9825    2.5985    2.9686 C   0  0  0  0  0
    8.7144    1.4212    2.8540 C   0  0  0  0  0
    8.4664    0.5588    1.7909 C   0  0  0  0  0
    7.4986    0.8919    0.8322 C   0  0  0  0  0
    7.1866   -0.0636   -0.2558 C   0  0  0  0  0
    7.1716    0.2806   -1.5078 N   0  0  0  0  0
    7.3840    1.6047   -1.8355 N   0  0  0  0  0
    6.5073    2.6212   -1.4347 C   0  0  0  0  0
    6.3082    3.6106   -2.1501 O   0  0  0  0  0
    8.2138    1.8463   -3.0045 C   0  0  0  0  0
    7.4994    1.8107   -4.3548 C   0  0  0  0  0
    7.4334    0.7747   -5.0129 O   0  0  0  0  0
    7.0078    3.0468   -4.7406 N   0  0  0  0  0
    6.5523    3.4381   -6.0163 C   0  0  0  0  0
    6.5623    2.6001   -7.1338 C   0  0  0  0  0
    6.1213    3.0635   -8.3770 C   0  0  0  0  0
    5.6796    4.3769   -8.5180 C   0  0  0  0  0
    5.6775    5.2336   -7.4138 C   0  0  0  0  0
    6.1085    4.7600   -6.1635 C   0  0  0  0  0
    5.2242    6.6315   -7.6224 C   0  0  0  0  0
    4.8038    7.1003   -8.6633 O   0  0  0  0  0
    5.3365    7.3833   -6.5094 O   0  0  0  0  0
    6.9509   -1.5444    0.1348 C   0  0  0  0  0
    5.8925   -1.7132    1.2409 C   0  0  0  0  0
    4.4632   -1.5781    0.7238 C   0  0  0  0  0
    4.1913   -2.5453   -0.4204 C   0  0  0  0  0
    5.1949   -2.3568   -1.5513 C   0  0  0  0  0
    6.6363   -2.4681   -1.0559 C   0  0  0  0  0
    0.9840    1.5158    0.3830 H   0  0  0  0  0
    0.2218    2.7081    1.4421 H   0  0  0  0  0
    1.4028    1.5645    2.1049 H   0  0  0  0  0
    1.9883    3.7514    0.0387 H   0  0  0  0  0
    2.8750    3.6373    2.9708 H   0  0  0  0  0
    1.4935    4.5797    2.3858 H   0  0  0  0  0
    3.1189    4.9720    1.8293 H   0  0  0  0  0
    3.3749    1.6639   -0.1646 H   0  0  0  0  0
    3.9019    1.8477    1.4997 H   0  0  0  0  0
    4.9637    4.1046    0.8186 H   0  0  0  0  0
    4.3922    3.7997   -0.8008 H   0  0  0  0  0
    6.5248    3.8892    2.1140 H   0  0  0  0  0
    8.1838    3.2828    3.7902 H   0  0  0  0  0
    9.4797    1.1787    3.5876 H   0  0  0  0  0
    9.0438   -0.3578    1.7092 H   0  0  0  0  0
    9.0205    1.1028   -3.0200 H   0  0  0  0  0
    8.6979    2.8231   -2.8870 H   0  0  0  0  0
    6.8977    3.7219   -3.9840 H   0  0  0  0  0
    6.9076    1.5723   -7.0716 H   0  0  0  0  0
    6.1279    2.3945   -9.2342 H   0  0  0  0  0
    5.3432    4.7299   -9.4912 H   0  0  0  0  0
    6.1098    5.4299   -5.3071 H   0  0  0  0  0
    5.0204    8.2649   -6.7931 H   0  0  0  0  0
    7.9111   -1.8930    0.5380 H   0  0  0  0  0
    6.0409   -1.0014    2.0592 H   0  0  0  0  0
    6.0093   -2.7110    1.6845 H   0  0  0  0  0
    3.7585   -1.7708    1.5410 H   0  0  0  0  0
    4.2877   -0.5514    0.3863 H   0  0  0  0  0
    4.2446   -3.5766   -0.0496 H   0  0  0  0  0
    3.1739   -2.3953   -0.7987 H   0  0  0  0  0
    5.0170   -3.1124   -2.3252 H   0  0  0  0  0
    5.0343   -1.3799   -2.0212 H   0  0  0  0  0
    6.8101   -3.5061   -0.7406 H   0  0  0  0  0
    7.3259   -2.2841   -1.8877 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 10  2  0  0  0
  9 49  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
 13 31  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 58  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 59  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL269790

>  <PubChem CID>
16731870

>  <Formula>
C28H34N4O4

>  <Molecular Weight>
490.604000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CCN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC=CC(=C3)C(=O)O)C4CCCCC4

>  <Isomeric SMILES>
CC(C)CCN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC=CC(=C3)C(=O)O)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C28H34N4O4/c1-19(2)15-16-31-24-14-7-6-13-23(24)26(20-9-4-3-5-10-20)30-32(28(31)36)18-25(33)29-22-12-8-11-21(17-22)27(34)35/h6-8,11-14,17,19-20H,3-5,9-10,15-16,18H2,1-2H3,(H,29,33)(H,34,35)

>  <InChI Key>
BYGRIQRULBMRSE-UHFFFAOYSA-N

