
 CHEMBL91579

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.7996    0.5704    0.2218 C   0  0  0  0  0
    2.2292    0.5325    0.1217 N   0  0  0  0  0
    3.0196   -0.6198    0.1667 C   0  0  0  0  0
    4.3514   -0.2448    0.0467 C   0  0  0  0  0
    5.3954   -1.0808    0.0541 N   0  0  0  0  0
    5.0869   -2.3840    0.1948 C   0  0  0  0  0
    6.1163   -3.3102    0.2235 C   0  0  0  0  0
    5.8765   -4.6819    0.3746 C   0  0  0  0  0
    4.5733   -5.1545    0.4977 C   0  0  0  0  0
    3.5148   -4.2440    0.4671 C   0  0  0  0  0
    3.7499   -2.8659    0.3219 C   0  0  0  0  0
    2.6882   -1.9451    0.3036 C   0  0  0  0  0
    4.2035   -6.4618    0.6517 O   0  0  0  0  0
    5.2531   -7.4269    0.7353 C   0  0  0  0  0
    4.6367   -8.8183    0.8944 C   0  0  0  0  0
    3.6903   -9.1998   -0.2447 C   0  0  0  0  0
    4.3958   -9.2788   -1.5702 C   0  0  0  0  0
    5.5836   -9.4818   -1.7576 O   0  0  0  0  0
    3.5510   -9.1334   -2.6079 O   0  0  0  0  0
    4.3880    1.1453   -0.0736 N   0  0  0  0  0
    3.0782    1.6506   -0.0307 C   0  0  0  0  0
    2.7377    2.8201   -0.1090 O   0  0  0  0  0
    5.5966    1.8964   -0.2275 C   0  0  0  0  0
    0.4420    1.6026    0.1713 H   0  0  0  0  0
    0.4923    0.1331    1.1761 H   0  0  0  0  0
    0.3645    0.0008   -0.6040 H   0  0  0  0  0
    7.1412   -2.9581    0.1284 H   0  0  0  0  0
    6.7345   -5.3459    0.3901 H   0  0  0  0  0
    2.4983   -4.6209    0.5622 H   0  0  0  0  0
    1.6567   -2.2628    0.3977 H   0  0  0  0  0
    5.8776   -7.2199    1.6130 H   0  0  0  0  0
    5.8742   -7.3933   -0.1667 H   0  0  0  0  0
    4.0637   -8.8457    1.8293 H   0  0  0  0  0
    5.4410   -9.5581    0.9821 H   0  0  0  0  0
    2.8749   -8.4717   -0.3142 H   0  0  0  0  0
    3.2519  -10.1835   -0.0436 H   0  0  0  0  0
    4.1241   -9.2055   -3.4001 H   0  0  0  0  0
    6.2671    1.6853    0.6108 H   0  0  0  0  0
    5.3768    2.9672   -0.2491 H   0  0  0  0  0
    6.0800    1.6127   -1.1669 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 21  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL91579

>  <PubChem CID>
15005570

>  <Formula>
C16H17N3O4

>  <Molecular Weight>
315.329000

>  <IUPAC Name>
4-(1,3-dimethyl-2-oxoimidazo[4,5-b]quinolin-7-yl)oxybutanoic acid

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=C(N=C3C=CC(=CC3=C2)OCCCC(=O)O)N(C1=O)C

>  <Isomeric SMILES>
CN1C2=C(N=C3C=CC(=CC3=C2)OCCCC(=O)O)N(C1=O)C

>  <InChI Std. ID>
InChI=1S/C16H17N3O4/c1-18-13-9-10-8-11(23-7-3-4-14(20)21)5-6-12(10)17-15(13)19(2)16(18)22/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)

>  <InChI Key>
AZMMRGPSJADLIU-UHFFFAOYSA-N

