
 CHEMBL3956663

 61 64  0  0  0  0  0  0  0  0999 V2000
    5.6579    2.1779   -3.1774 C   0  0  0  0  0
    4.9806    1.1831   -2.3209 C   0  0  0  0  0
    3.6650    0.8041   -2.1689 C   0  0  0  0  0
    3.6551   -0.2190   -1.1903 C   0  0  0  0  0
    4.9655   -0.3986   -0.7933 C   0  0  0  0  0
    5.7749    0.4631   -1.4804 O   0  0  0  0  0
    5.6406   -1.2904    0.2115 C   0  0  0  0  0
    5.2221   -0.9599    1.6591 C   0  0  0  0  0
    5.5218    0.4486    2.1134 C   0  0  0  0  0
    4.7052    0.5770    3.2815 O   0  0  0  0  0
    3.5423   -0.2188    3.0006 C   0  0  0  0  0
    3.8063   -1.0924    1.8903 O   0  0  0  0  0
    2.3830    0.6995    2.6338 C   0  0  0  0  0
    3.2172   -1.0635    4.2249 C   0  0  0  0  0
    5.3976   -2.7310   -0.0288 N   0  0  0  0  0
    6.3273   -3.6055   -0.3600 C   0  0  0  0  0
    6.4174   -4.9298   -0.7168 C   0  0  0  0  0
    7.8724   -4.8248   -0.9625 C   0  0  0  0  0
    8.7910   -5.5304   -1.3062 O   0  0  0  0  0
    7.8009   -3.4326   -0.4795 C   0  0  0  0  0
    8.6430   -2.5973   -0.2609 O   0  0  0  0  0
    5.6720   -5.9976   -0.9146 N   0  0  0  0  0
    5.0229   -6.7775    0.0892 C   0  0  0  0  0
    4.6729   -6.2972    1.3523 C   0  0  0  0  0
    4.0110   -7.1298    2.2645 C   0  0  0  0  0
    3.6884   -8.4494    1.9249 C   0  0  0  0  0
    4.0494   -8.9586    0.6747 C   0  0  0  0  0
    4.6730   -8.1026   -0.2455 C   0  0  0  0  0
    5.0012   -8.5121   -1.5233 O   0  0  0  0  0
    3.7024  -10.3389    0.2509 C   0  0  0  0  0
    3.3645  -10.4701   -0.9292 O   0  0  0  0  0
    3.7850  -11.4222    1.1333 N   0  0  0  0  0
    4.7601  -11.4880    2.2145 C   0  0  0  0  0
    3.3806  -12.7148    0.5981 C   0  0  0  0  0
    5.0275    2.4542   -4.0288 H   0  0  0  0  0
    6.5980    1.7783   -3.5702 H   0  0  0  0  0
    5.8793    3.0853   -2.6074 H   0  0  0  0  0
    2.8182    1.2146   -2.7016 H   0  0  0  0  0
    2.7972   -0.7540   -0.8070 H   0  0  0  0  0
    6.7156   -1.0847    0.1479 H   0  0  0  0  0
    5.7087   -1.6693    2.3431 H   0  0  0  0  0
    5.2077    1.2178    1.4010 H   0  0  0  0  0
    6.5737    0.6035    2.3684 H   0  0  0  0  0
    2.6329    1.3040    1.7544 H   0  0  0  0  0
    2.1554    1.3949    3.4484 H   0  0  0  0  0
    1.4838    0.1262    2.3860 H   0  0  0  0  0
    4.0595   -1.7200    4.4721 H   0  0  0  0  0
    2.3498   -1.7070    4.0435 H   0  0  0  0  0
    3.0259   -0.4377    5.1025 H   0  0  0  0  0
    4.4063   -2.9720   -0.0197 H   0  0  0  0  0
    6.0142   -6.7008   -1.5872 H   0  0  0  0  0
    4.8992   -5.2751    1.6423 H   0  0  0  0  0
    3.7352   -6.7418    3.2432 H   0  0  0  0  0
    3.1408   -9.0635    2.6354 H   0  0  0  0  0
    4.4500   -9.3046   -1.7199 H   0  0  0  0  0
    4.8818  -10.5400    2.7344 H   0  0  0  0  0
    5.7282  -11.7708    1.7893 H   0  0  0  0  0
    4.4442  -12.2446    2.9395 H   0  0  0  0  0
    2.5807  -12.6057   -0.1404 H   0  0  0  0  0
    3.0162  -13.3464    1.4133 H   0  0  0  0  0
    4.2438  -13.1875    0.1189 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 13  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 30  1  0  0  0
 28 29  1  0  0  0
 29 55  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 33 56  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3956663

>  <PubChem CID>
71526251

>  <Formula>
C24H27N3O7

>  <Molecular Weight>
469.494000

>  <IUPAC Name>
3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC=C(O1)C(C2COC(O2)(C)C)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <Isomeric SMILES>
CC1=CC=C(O1)C([C@@H]2COC(O2)(C)C)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C24H27N3O7/c1-12-9-10-15(33-12)17(16-11-32-24(2,3)34-16)26-19-18(21(29)22(19)30)25-14-8-6-7-13(20(14)28)23(31)27(4)5/h6-10,16-17,25-26,28H,11H2,1-5H3/t16-,17?/m0/s1

>  <InChI Key>
BBFTWAOVJHOJQP-BHWOMJMDSA-N

