
 CHEMBL430116

 48 50  0  0  0  0  0  0  0  0999 V2000
    5.5497   -1.6495    2.0659 C   0  0  0  0  0
    4.8228   -0.4115    1.5535 C   0  0  0  0  0
    5.2209   -0.0160    0.1165 C   0  0  0  0  0
    4.7601   -1.0644   -0.8679 C   0  0  0  0  0
    3.6038   -1.1505   -1.5032 N   0  0  0  0  0
    3.7390   -2.2811   -2.2687 C   0  0  0  0  0
    4.9767   -2.8378   -2.0688 C   0  0  0  0  0
    5.6483   -2.0629   -1.1738 O   0  0  0  0  0
    4.6581    1.3223   -0.1749 N   0  0  0  0  0
    5.2401    2.4633    0.1330 C   0  0  0  0  0
    4.9850    3.8096    0.0059 C   0  0  0  0  0
    6.2561    4.1634    0.6896 C   0  0  0  0  0
    6.8822    5.1238    1.0669 O   0  0  0  0  0
    6.5344    2.7171    0.8122 C   0  0  0  0  0
    7.4451    2.0866    1.2907 O   0  0  0  0  0
    4.0064    4.5482   -0.4724 N   0  0  0  0  0
    3.8679    5.9537   -0.5941 C   0  0  0  0  0
    4.9466    6.8392   -0.6543 C   0  0  0  0  0
    4.7448    8.2237   -0.6598 C   0  0  0  0  0
    3.4530    8.7485   -0.6359 C   0  0  0  0  0
    2.3524    7.8876   -0.6615 C   0  0  0  0  0
    2.5689    6.4996   -0.5937 C   0  0  0  0  0
    1.5237    5.6014   -0.5019 O   0  0  0  0  0
    0.9611    8.4028   -0.6748 C   0  0  0  0  0
    0.1493    7.7789    0.0146 O   0  0  0  0  0
    0.5956    9.4999   -1.4580 N   0  0  0  0  0
   -0.7927    9.9292   -1.3879 C   0  0  0  0  0
    1.3328    9.9900   -2.6164 C   0  0  0  0  0
    5.3048   -1.8186    3.1195 H   0  0  0  0  0
    6.6348   -1.5294    1.9863 H   0  0  0  0  0
    5.2576   -2.5464    1.5118 H   0  0  0  0  0
    5.0482    0.4147    2.2394 H   0  0  0  0  0
    3.7397   -0.5779    1.6174 H   0  0  0  0  0
    6.3148    0.0366    0.0425 H   0  0  0  0  0
    2.9469   -2.6298   -2.9164 H   0  0  0  0  0
    5.4993   -3.7036   -2.4475 H   0  0  0  0  0
    3.7595    1.2661   -0.6593 H   0  0  0  0  0
    3.1010    4.1173   -0.6862 H   0  0  0  0  0
    5.9678    6.4759   -0.7043 H   0  0  0  0  0
    5.6054    8.8891   -0.6753 H   0  0  0  0  0
    3.3173    9.8261   -0.6011 H   0  0  0  0  0
    0.7346    6.1128   -0.2072 H   0  0  0  0  0
   -1.2323    9.7059   -0.4118 H   0  0  0  0  0
   -1.3592    9.3999   -2.1608 H   0  0  0  0  0
   -0.8503   11.0074   -1.5623 H   0  0  0  0  0
    2.3218    9.5491   -2.7240 H   0  0  0  0  0
    1.4248   11.0774   -2.5341 H   0  0  0  0  0
    0.7653    9.7439   -3.5193 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
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  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>
CHEMBL430116

>  <PubChem CID>
44446607

>  <Formula>
C19H20N4O5

>  <Molecular Weight>
384.392000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C1=NC=CO1)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CCC(C1=NC=CO1)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

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

>  <InChI Key>
GAZMRTOTNDECNS-UHFFFAOYSA-N

