
 CHEMBL1808413

 72 74  0  0  0  0  0  0  0  0999 V2000
    3.3190    1.5239   -3.2667 C   0  0  0  0  0
    2.8285    0.7435   -2.0492 C   0  0  0  0  0
    3.8102   -0.0566   -1.3053 N   0  0  0  0  0
    3.9643   -1.4343   -1.7748 C   0  0  0  0  0
    4.6271   -1.6430   -3.1281 C   0  0  0  0  0
    5.0692    0.6312   -0.9874 C   0  0  0  0  0
    4.8831    1.6337    0.1777 C   0  0  0  0  0
    6.1055    2.3830    0.5271 N   0  0  0  0  0
    6.8750    1.9810    1.6680 C   0  0  0  0  0
    6.9257    0.6039    1.9793 C   0  0  0  0  0
    7.6806    0.1047    3.0412 C   0  0  0  0  0
    8.4024    0.9750    3.8343 C   0  0  0  0  0
    8.3372    2.3427    3.5807 C   0  0  0  0  0
    7.5646    2.8785    2.5245 C   0  0  0  0  0
    7.5138    4.3066    2.4130 N   0  0  0  0  0
    7.6667    4.9969    1.2120 C   0  0  0  0  0
    7.8116    6.2245    1.1864 O   0  0  0  0  0
    7.7151    4.2063   -0.0770 C   0  0  0  0  0
    6.3941    3.4809   -0.2818 C   0  0  0  0  0
    5.5983    3.8722   -1.1428 O   0  0  0  0  0
    8.9147    3.3647   -0.2181 N   0  0  0  0  0
    9.4231    3.1460   -1.4770 C   0  0  0  0  0
    8.9074    3.6490   -2.4668 O   0  0  0  0  0
   10.5396    2.3443   -1.4580 N   0  0  0  0  0
   11.3281    1.9696   -2.5707 C   0  0  0  0  0
   11.0873    2.4028   -3.8783 C   0  0  0  0  0
   11.9149    1.9992   -4.9306 C   0  0  0  0  0
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   13.2436    0.7133   -3.3906 C   0  0  0  0  0
   12.4180    1.1216   -2.3372 C   0  0  0  0  0
    7.4969    5.1246    3.6434 C   0  0  0  0  0
    6.2453    6.0139    3.7629 C   0  0  0  0  0
    6.1641    6.7784    5.1010 C   0  0  0  0  0
    7.3835    7.6691    5.3475 C   0  0  0  0  0
    4.8922    7.6300    5.1394 C   0  0  0  0  0
    2.4693    2.0111   -3.7571 H   0  0  0  0  0
    3.8000    0.8839   -4.0087 H   0  0  0  0  0
    4.0218    2.3139   -2.9868 H   0  0  0  0  0
    1.9901    0.1051   -2.3559 H   0  0  0  0  0
    2.3837    1.4646   -1.3526 H   0  0  0  0  0
    2.9793   -1.9187   -1.7889 H   0  0  0  0  0
    4.5340   -1.9946   -1.0219 H   0  0  0  0  0
    4.0007   -1.2743   -3.9441 H   0  0  0  0  0
    4.7756   -2.7148   -3.3012 H   0  0  0  0  0
    5.6065   -1.1593   -3.1813 H   0  0  0  0  0
    5.5118    1.1144   -1.8650 H   0  0  0  0  0
    5.8157   -0.1079   -0.6756 H   0  0  0  0  0
    4.4916    1.1261    1.0681 H   0  0  0  0  0
    4.1126    2.3664   -0.0927 H   0  0  0  0  0
    6.3963   -0.1325    1.3824 H   0  0  0  0  0
    7.7068   -0.9652    3.2351 H   0  0  0  0  0
    9.0095    0.5980    4.6537 H   0  0  0  0  0
    8.9400    2.9893    4.2157 H   0  0  0  0  0
    7.7613    4.9627   -0.8737 H   0  0  0  0  0
    9.1295    2.6992    0.5063 H   0  0  0  0  0
   10.8542    2.0255   -0.5553 H   0  0  0  0  0
   10.2654    3.0689   -4.1213 H   0  0  0  0  0
   11.7121    2.3537   -5.9384 H   0  0  0  0  0
   13.6324    0.8410   -5.5081 H   0  0  0  0  0
   14.0849    0.0527   -3.1986 H   0  0  0  0  0
   12.6406    0.7635   -1.3362 H   0  0  0  0  0
    8.4061    5.7361    3.6390 H   0  0  0  0  0
    7.5196    4.4948    4.5372 H   0  0  0  0  0
    5.3537    5.3813    3.6600 H   0  0  0  0  0
    6.2024    6.7335    2.9380 H   0  0  0  0  0
    6.1052    6.0484    5.9183 H   0  0  0  0  0
    7.5398    8.3675    4.5186 H   0  0  0  0  0
    8.2933    7.0736    5.4706 H   0  0  0  0  0
    7.2586    8.2550    6.2648 H   0  0  0  0  0
    4.8878    8.3737    4.3349 H   0  0  0  0  0
    4.8089    8.1645    6.0920 H   0  0  0  0  0
    4.0003    7.0046    5.0291 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
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  4 41  1  0  0  0
  4 42  1  0  0  0
  5 43  1  0  0  0
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  6  7  1  0  0  0
  6 46  1  0  0  0
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  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 19  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 32 33  1  0  0  0
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 35 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1808413

>  <PubChem CID>
56673523

>  <Formula>
C27H37N5O3

>  <Molecular Weight>
479.625000

>  <IUPAC Name>
1-[5-[2-(diethylamino)ethyl]-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)CCN1C2=CC=CC=C2N(C(=O)C(C1=O)NC(=O)NC3=CC=CC=C3)CCC(C)C

>  <Isomeric SMILES>
CCN(CC)CCN1C2=CC=CC=C2N(C(=O)C(C1=O)NC(=O)NC3=CC=CC=C3)CCC(C)C

>  <InChI Std. ID>
InChI=1S/C27H37N5O3/c1-5-30(6-2)18-19-32-23-15-11-10-14-22(23)31(17-16-20(3)4)25(33)24(26(32)34)29-27(35)28-21-12-8-7-9-13-21/h7-15,20,24H,5-6,16-19H2,1-4H3,(H2,28,29,35)

>  <InChI Key>
BRLWQAZBALAKRT-UHFFFAOYSA-N

