
 CHEMBL424076

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.1124    0.6557   -0.7833 C   0  0  0  0  0
    2.5428    0.5999   -0.5069 N   0  0  0  0  0
    3.2979    1.8198   -0.5101 C   0  0  0  0  0
    2.8332    2.9141   -1.2669 C   0  0  0  0  0
    3.5510    4.1126   -1.3473 C   0  0  0  0  0
    4.7595    4.2465   -0.6789 C   0  0  0  0  0
    5.2293    3.1947    0.1009 C   0  0  0  0  0
    4.4888    2.0021    0.2215 C   0  0  0  0  0
    4.9761    1.0045    1.2181 C   0  0  0  0  0
    5.0687   -0.2603    0.9898 N   0  0  0  0  0
    4.6608   -0.7577   -0.3129 C   0  0  0  0  0
    3.1106   -0.6796   -0.3782 C   0  0  0  0  0
    2.4151   -1.7022   -0.3339 O   0  0  0  0  0
    5.1176   -2.1249   -0.3136 N   0  0  0  0  0
    5.3452   -2.8075   -1.4836 C   0  0  0  0  0
    5.1866   -2.3077   -2.5887 O   0  0  0  0  0
    5.8476   -4.0609   -1.1983 N   0  0  0  0  0
    6.2219   -5.0754   -2.0980 C   0  0  0  0  0
    5.8880   -5.0683   -3.4524 C   0  0  0  0  0
    6.2952   -6.1160   -4.2847 C   0  0  0  0  0
    7.0436   -7.1751   -3.7685 C   0  0  0  0  0
    7.3795   -7.1931   -2.4155 C   0  0  0  0  0
    6.9609   -6.1503   -1.5822 C   0  0  0  0  0
    8.1587   -8.2686   -1.8841 C   0  0  0  0  0
    8.8210   -9.1704   -1.4424 C   0  0  0  0  0
    5.3993    1.4741    2.5791 C   0  0  0  0  0
    4.7883    2.5673    3.2058 C   0  0  0  0  0
    5.2190    2.9776    4.4699 C   0  0  0  0  0
    6.2451    2.2901    5.1183 C   0  0  0  0  0
    6.8395    1.1861    4.5099 C   0  0  0  0  0
    6.4163    0.7765    3.2450 C   0  0  0  0  0
    0.6635    1.5251   -0.2919 H   0  0  0  0  0
    0.5963   -0.2330   -0.4081 H   0  0  0  0  0
    0.9595    0.7061   -1.8660 H   0  0  0  0  0
    1.9166    2.8500   -1.8481 H   0  0  0  0  0
    3.1697    4.9337   -1.9508 H   0  0  0  0  0
    5.3293    5.1696   -0.7538 H   0  0  0  0  0
    6.1716    3.3187    0.6320 H   0  0  0  0  0
    5.1185   -0.2270   -1.1554 H   0  0  0  0  0
    4.7304   -2.6638    0.4437 H   0  0  0  0  0
    6.1345   -4.1767   -0.2377 H   0  0  0  0  0
    5.3007   -4.2631   -3.8847 H   0  0  0  0  0
    6.0274   -6.1019   -5.3379 H   0  0  0  0  0
    7.3604   -7.9801   -4.4269 H   0  0  0  0  0
    7.2306   -6.1755   -0.5295 H   0  0  0  0  0
    9.4102   -9.9683   -1.0557 H   0  0  0  0  0
    3.9702    3.1028    2.7321 H   0  0  0  0  0
    4.7486    3.8300    4.9537 H   0  0  0  0  0
    6.5756    2.6088    6.1039 H   0  0  0  0  0
    7.6298    0.6407    5.0194 H   0  0  0  0  0
    6.8839   -0.0885    2.7791 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 45  1  0  0  0
 24 25  3  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 28 29  2  0  0  0
 28 48  1  0  0  0
 29 30  1  0  0  0
 29 49  1  0  0  0
 30 31  2  0  0  0
 30 50  1  0  0  0
 31 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL424076

>  <PubChem CID>
44356801

>  <Formula>
C25H20N4O2

>  <Molecular Weight>
408.461000

>  <IUPAC Name>
1-(3-ethynylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)C#C)C4=CC=CC=C4

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)C#C)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H20N4O2/c1-3-17-10-9-13-19(16-17)26-25(31)28-23-24(30)29(2)21-15-8-7-14-20(21)22(27-23)18-11-5-4-6-12-18/h1,4-16,23H,2H3,(H2,26,28,31)

>  <InChI Key>
AIVDZTLFSHLRMS-UHFFFAOYSA-N

