
 CHEMBL252697

 48 50  0  0  0  0  0  0  0  0999 V2000
    5.5173   -1.6656    2.0741 C   0  0  0  0  0
    4.7869   -0.4473    1.5211 C   0  0  0  0  0
    5.1994   -0.0867    0.0762 C   0  0  0  0  0
    4.7791   -1.1576   -0.8997 C   0  0  0  0  0
    3.5948   -1.3073   -1.5884 C   0  0  0  0  0
    3.6800   -2.4332   -2.3497 O   0  0  0  0  0
    4.9244   -2.9133   -2.0834 C   0  0  0  0  0
    5.6241   -2.2000   -1.2315 N   0  0  0  0  0
    4.6762    1.2640   -0.2281 N   0  0  0  0  0
    5.3201    2.3851    0.0354 C   0  0  0  0  0
    5.0854    3.7385   -0.0585 C   0  0  0  0  0
    6.4179    4.0559    0.5152 C   0  0  0  0  0
    7.0931    5.0001    0.8504 O   0  0  0  0  0
    6.6717    2.6032    0.6117 C   0  0  0  0  0
    7.5912    1.9595    1.0475 O   0  0  0  0  0
    4.0820    4.4975   -0.4443 N   0  0  0  0  0
    3.9349    5.9069   -0.4863 C   0  0  0  0  0
    5.0033    6.8013   -0.5700 C   0  0  0  0  0
    4.7955    8.1818   -0.4786 C   0  0  0  0  0
    3.5061    8.6944   -0.3344 C   0  0  0  0  0
    2.4086    7.8296   -0.3422 C   0  0  0  0  0
    2.6363    6.4417   -0.3728 C   0  0  0  0  0
    1.6045    5.5280   -0.2677 O   0  0  0  0  0
    1.0161    8.3305   -0.2303 C   0  0  0  0  0
    0.2518    7.6424    0.4534 O   0  0  0  0  0
    0.5929    9.4825   -0.8966 N   0  0  0  0  0
   -0.7936    9.8820   -0.7089 C   0  0  0  0  0
    1.2527   10.0826   -2.0499 C   0  0  0  0  0
    5.2542   -1.8143    3.1264 H   0  0  0  0  0
    6.6023   -1.5341    2.0133 H   0  0  0  0  0
    5.2468   -2.5776    1.5341 H   0  0  0  0  0
    4.9995    0.3984    2.1876 H   0  0  0  0  0
    3.7045   -0.6196    1.5767 H   0  0  0  0  0
    6.2957   -0.0518    0.0264 H   0  0  0  0  0
    2.6692   -0.7556   -1.6520 H   0  0  0  0  0
    5.2129   -3.8234   -2.5902 H   0  0  0  0  0
    3.7061    1.2717   -0.5317 H   0  0  0  0  0
    3.1592    4.0804   -0.6020 H   0  0  0  0  0
    6.0201    6.4501   -0.7109 H   0  0  0  0  0
    5.6507    8.8536   -0.5106 H   0  0  0  0  0
    3.3715    9.7665   -0.2199 H   0  0  0  0  0
    0.8302    6.0173    0.0966 H   0  0  0  0  0
   -1.1739    9.5662    0.2666 H   0  0  0  0  0
   -1.3984    9.4142   -1.4924 H   0  0  0  0  0
   -0.8730   10.9702   -0.7824 H   0  0  0  0  0
    2.2410    9.6747   -2.2509 H   0  0  0  0  0
    1.3302   11.1612   -1.8823 H   0  0  0  0  0
    0.6376    9.8993   -2.9364 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 23 42  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252697

>  <PubChem CID>
44446608

>  <Formula>
C19H20N4O5

>  <Molecular Weight>
384.392000

>  <IUPAC Name>
2-hydroxy-N,N-dimethyl-3-[[2-[1-(1,3-oxazol-4-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C1=COC=N1)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CCC(C1=COC=N1)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C19H20N4O5/c1-4-11(13-8-28-9-20-13)21-14-15(18(26)17(14)25)22-12-7-5-6-10(16(12)24)19(27)23(2)3/h5-9,11,21-22,24H,4H2,1-3H3

>  <InChI Key>
HGTGVULEPQRUEB-UHFFFAOYSA-N

