
 CHEMBL3701192

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.7421    0.2683    3.1868 C   0  0  0  0  0
    3.0137   -1.1376    2.8274 C   0  0  0  0  0
    3.0361   -2.3082    3.5536 C   0  0  0  0  0
    3.3365   -3.3408    2.6351 C   0  0  0  0  0
    3.4747   -2.7383    1.4009 C   0  0  0  0  0
    3.3072   -1.3885    1.5206 O   0  0  0  0  0
    3.7721   -3.2863    0.0326 C   0  0  0  0  0
    2.9077   -2.6271   -1.0652 C   0  0  0  0  0
    3.3573   -1.2549   -1.6030 C   0  0  0  0  0
    3.5569   -1.7846   -2.9341 O   0  0  0  0  0
    3.2035   -3.1163   -2.4975 C   0  0  0  0  0
    1.4002   -2.6881   -0.7781 C   0  0  0  0  0
    5.2170   -3.2110   -0.2536 N   0  0  0  0  0
    5.9978   -4.2369   -0.5260 C   0  0  0  0  0
    7.3308   -4.4540   -0.7945 C   0  0  0  0  0
    7.1193   -5.9187   -0.9054 C   0  0  0  0  0
    7.7356   -6.9477   -1.0522 O   0  0  0  0  0
    5.6787   -5.6758   -0.6838 C   0  0  0  0  0
    4.7166   -6.4032   -0.6510 O   0  0  0  0  0
    8.4102   -3.7074   -0.8759 N   0  0  0  0  0
    9.7431   -4.0069   -1.2520 C   0  0  0  0  0
   10.1123   -5.1291   -1.9981 C   0  0  0  0  0
   11.4531   -5.3796   -2.3115 C   0  0  0  0  0
   12.4544   -4.5225   -1.8585 C   0  0  0  0  0
   12.1192   -3.4136   -1.0757 C   0  0  0  0  0
   10.7658   -3.1378   -0.8201 C   0  0  0  0  0
   10.3660   -1.9998   -0.1479 O   0  0  0  0  0
   13.1652   -2.4841   -0.5841 C   0  0  0  0  0
   12.8797   -1.2851   -0.5714 O   0  0  0  0  0
   14.4034   -2.9757   -0.1646 N   0  0  0  0  0
   14.5259   -4.2276    0.5992 C   0  0  0  0  0
   15.9686   -4.7424    0.5926 C   0  0  0  0  0
   16.8763   -3.7381    1.0675 O   0  0  0  0  0
   16.8173   -2.5724    0.2319 C   0  0  0  0  0
   15.4079   -1.9755    0.2093 C   0  0  0  0  0
    1.9546    0.3257    3.9451 H   0  0  0  0  0
    2.4113    0.8415    2.3151 H   0  0  0  0  0
    3.6433    0.7396    3.5893 H   0  0  0  0  0
    2.8509   -2.4049    4.6145 H   0  0  0  0  0
    3.4338   -4.3982    2.8405 H   0  0  0  0  0
    3.4711   -4.3410    0.0710 H   0  0  0  0  0
    4.2868   -0.8407   -1.2026 H   0  0  0  0  0
    2.5979   -0.4664   -1.6051 H   0  0  0  0  0
    2.3482   -3.5003   -3.0641 H   0  0  0  0  0
    4.0368   -3.8113   -2.6308 H   0  0  0  0  0
    0.8139   -2.3054   -1.6219 H   0  0  0  0  0
    1.1310   -2.0814    0.0925 H   0  0  0  0  0
    1.0787   -3.7179   -0.5905 H   0  0  0  0  0
    5.6001   -2.2768   -0.1037 H   0  0  0  0  0
    8.3805   -2.7310   -0.5648 H   0  0  0  0  0
    9.3677   -5.8107   -2.3954 H   0  0  0  0  0
   11.7083   -6.2462   -2.9178 H   0  0  0  0  0
   13.4880   -4.7202   -2.1303 H   0  0  0  0  0
   11.1330   -1.3821   -0.1437 H   0  0  0  0  0
   13.8487   -5.0003    0.2343 H   0  0  0  0  0
   14.2208   -3.9911    1.6264 H   0  0  0  0  0
   16.0593   -5.6121    1.2508 H   0  0  0  0  0
   16.2726   -5.0502   -0.4150 H   0  0  0  0  0
   17.5274   -1.8401    0.6284 H   0  0  0  0  0
   17.1454   -2.8443   -0.7785 H   0  0  0  0  0
   15.1375   -1.6091    1.2072 H   0  0  0  0  0
   15.3695   -1.1299   -0.4859 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  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 12  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 44  1  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
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 16 17  2  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
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 25 28  1  0  0  0
 26 27  1  0  0  0
 27 54  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701192

>  <PubChem CID>
71525345

>  <Formula>
C25H27N3O7

>  <Molecular Weight>
481.505000

>  <IUPAC Name>
3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]cyclobut-3-ene-1,2-dione

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC=C(O1)C(C2(COC2)C)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N5CCOCC5

>  <Isomeric SMILES>
CC1=CC=C(O1)C(C2(COC2)C)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N5CCOCC5

>  <InChI Std. ID>
InChI=1S/C25H27N3O7/c1-14-6-7-17(35-14)23(25(2)12-34-13-25)27-19-18(21(30)22(19)31)26-16-5-3-4-15(20(16)29)24(32)28-8-10-33-11-9-28/h3-7,23,26-27,29H,8-13H2,1-2H3

>  <InChI Key>
GENDPWSLDZSRJG-UHFFFAOYSA-N

