
 CHEMBL332154

 40 42  0  0  0  0  0  0  0  0999 V2000
    7.5715    0.4415    5.5565 C   0  0  0  0  0
    7.0248   -0.8193    5.3409 C   0  0  0  0  0
    6.2651   -1.0628    4.1933 C   0  0  0  0  0
    6.0627   -0.0666    3.2276 C   0  0  0  0  0
    6.5654    1.2114    3.4959 C   0  0  0  0  0
    7.3327    1.4606    4.6389 C   0  0  0  0  0
    5.2640   -0.3643    2.1176 N   0  0  0  0  0
    5.4297    0.4273    0.8961 C   0  0  0  0  0
    5.1039   -0.4545   -0.3332 C   0  0  0  0  0
    5.7751   -1.7704   -0.3247 N   0  0  0  0  0
    7.2332   -1.6459   -0.4075 C   0  0  0  0  0
    7.8916   -3.0035   -0.4848 C   0  0  0  0  0
    8.6843   -3.3507   -1.5851 C   0  0  0  0  0
    9.3005   -4.6007   -1.6206 C   0  0  0  0  0
    9.1509   -5.5234   -0.5880 C   0  0  0  0  0
    8.3640   -5.1812    0.5115 C   0  0  0  0  0
    7.7419   -3.9287    0.5629 C   0  0  0  0  0
    9.8202   -6.8095   -0.6893 C   0  0  0  0  0
   10.5668   -7.0788   -1.7649 C   0  0  0  0  0
   10.7429   -6.1161   -2.8664 C   0  0  0  0  0
   11.4380   -6.3969   -3.8372 O   0  0  0  0  0
   10.0906   -4.8967   -2.7490 O   0  0  0  0  0
    8.1654    0.6347    6.4454 H   0  0  0  0  0
    7.1813   -1.6135    6.0654 H   0  0  0  0  0
    5.8306   -2.0494    4.0529 H   0  0  0  0  0
    6.3713    2.0372    2.8185 H   0  0  0  0  0
    7.7345    2.4550    4.8141 H   0  0  0  0  0
    5.3088   -1.3609    1.8876 H   0  0  0  0  0
    6.4552    0.8013    0.7917 H   0  0  0  0  0
    4.7548    1.2900    0.9200 H   0  0  0  0  0
    5.3343    0.0904   -1.2562 H   0  0  0  0  0
    4.0240   -0.6462   -0.3395 H   0  0  0  0  0
    5.4534   -2.3067   -1.1311 H   0  0  0  0  0
    7.6420   -1.1366    0.4725 H   0  0  0  0  0
    7.5077   -1.0501   -1.2867 H   0  0  0  0  0
    8.8310   -2.6583   -2.4097 H   0  0  0  0  0
    8.2257   -5.8750    1.3369 H   0  0  0  0  0
    7.1322   -3.6700    1.4273 H   0  0  0  0  0
    9.7040   -7.5325    0.1103 H   0  0  0  0  0
   11.0824   -8.0244   -1.8798 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL332154

>  <PubChem CID>
9926143

>  <Formula>
C18H18N2O2

>  <Molecular Weight>
294.354000

>  <IUPAC Name>
7-[(2-anilinoethylamino)methyl]chromen-2-one

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)NCCNCC2=CC3=C(C=C2)C=CC(=O)O3

>  <Isomeric SMILES>
C1=CC=C(C=C1)NCCNCC2=CC3=C(C=C2)C=CC(=O)O3

>  <InChI Std. ID>
InChI=1S/C18H18N2O2/c21-18-9-8-15-7-6-14(12-17(15)22-18)13-19-10-11-20-16-4-2-1-3-5-16/h1-9,12,19-20H,10-11,13H2

>  <InChI Key>
RNNKCHJUBXFBQB-UHFFFAOYSA-N

