
 CHEMBL286479

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.3438    0.3270   -2.6614 C   0  0  0  0  0
    3.3194    0.4429   -1.5500 C   0  0  0  0  0
    3.5546    1.6260   -0.9686 N   0  0  0  0  0
    4.5062    1.3865   -0.0129 N   0  0  0  0  0
    4.8230    0.0380    0.0193 C   0  0  0  0  0
    4.0803   -0.5750   -0.9605 C   0  0  0  0  0
    4.1896   -1.9932   -1.1778 C   0  0  0  0  0
    3.5669   -2.6018   -2.0361 O   0  0  0  0  0
    5.1357   -2.6766   -0.2500 C   0  0  0  0  0
    5.8261   -1.9225    0.7214 C   0  0  0  0  0
    5.6735   -0.5536    0.8580 O   0  0  0  0  0
    6.7066   -2.5518    1.5996 C   0  0  0  0  0
    6.9003   -3.9324    1.5103 C   0  0  0  0  0
    6.2148   -4.6753    0.5446 C   0  0  0  0  0
    5.3313   -4.0574   -0.3396 C   0  0  0  0  0
    6.4888   -6.5430    0.4386 Br  0  0  0  0  0
    5.0096    2.4663    0.7725 C   0  0  0  0  0
    6.0697    2.2997    1.6762 C   0  0  0  0  0
    6.5281    3.3721    2.4530 C   0  0  0  0  0
    5.9843    4.6409    2.2438 C   0  0  0  0  0
    4.9308    4.8233    1.3493 C   0  0  0  0  0
    4.4402    3.7406    0.6205 C   0  0  0  0  0
    7.6711    3.2231    3.2506 N   0  0  0  0  0
    1.4791   -0.2663   -2.3477 H   0  0  0  0  0
    2.8039   -0.1614   -3.5265 H   0  0  0  0  0
    1.9833    1.3093   -2.9837 H   0  0  0  0  0
    7.2398   -1.9749    2.3507 H   0  0  0  0  0
    7.5873   -4.4214    2.1977 H   0  0  0  0  0
    4.7980   -4.6377   -1.0892 H   0  0  0  0  0
    6.5777    1.3496    1.7875 H   0  0  0  0  0
    6.3789    5.5017    2.7769 H   0  0  0  0  0
    4.5017    5.8118    1.2075 H   0  0  0  0  0
    3.6198    3.9110   -0.0750 H   0  0  0  0  0
    7.8045    2.2832    3.6089 H   0  0  0  0  0
    7.7520    3.9248    3.9804 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  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4 17  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 29  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 21 22  2  0  0  0
 21 32  1  0  0  0
 22 33  1  0  0  0
 23 34  1  0  0  0
 23 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL286479

>  <PubChem CID>
10090517

>  <Formula>
C17H12BrN3O2

>  <Molecular Weight>
370.206000

>  <IUPAC Name>
1-(3-aminophenyl)-6-bromo-3-methylchromeno[2,3-c]pyrazol-4-one

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NN(C2=C1C(=O)C3=C(O2)C=CC(=C3)Br)C4=CC(=CC=C4)N

>  <Isomeric SMILES>
CC1=NN(C2=C1C(=O)C3=C(O2)C=CC(=C3)Br)C4=CC(=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C17H12BrN3O2/c1-9-15-16(22)13-7-10(18)5-6-14(13)23-17(15)21(20-9)12-4-2-3-11(19)8-12/h2-8H,19H2,1H3

>  <InChI Key>
AJNVTICMXDXXMW-UHFFFAOYSA-N

