
 SR-95531

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.6644    0.3309    0.3553 C   0  0  0  0  0
    2.0193    0.4720   -0.0603 O   0  0  0  0  0
    2.5376    1.7344   -0.0106 C   0  0  0  0  0
    2.0754    2.7706    0.7941 C   0  0  0  0  0
    2.6961    4.0277    0.7508 C   0  0  0  0  0
    3.7889    4.2836   -0.0993 C   0  0  0  0  0
    4.2569    3.2108   -0.8792 C   0  0  0  0  0
    3.6427    1.9540   -0.8296 C   0  0  0  0  0
    4.4097    5.6202   -0.1953 C   0  0  0  0  0
    5.7284    5.6470   -0.4741 N   0  0  0  0  0
    6.3681    6.8167   -0.6365 N   0  0  0  0  0
    5.7073    8.0052   -0.5684 C   0  0  0  0  0
    4.3516    7.9906   -0.2275 C   0  0  0  0  0
    3.6912    6.7898   -0.0493 C   0  0  0  0  0
    6.3199    9.2529   -0.7105 N   0  0  0  0  0
    7.8022    6.7134   -0.9698 C   0  0  0  0  0
    8.6612    6.5599    0.2855 C   0  0  0  0  0
    8.6752    7.7343    1.2673 C   0  0  0  0  0
    9.2300    8.9964    0.6637 C   0  0  0  0  0
    9.0892    9.3316   -0.5025 O   0  0  0  0  0
    9.8240    9.7874    1.5664 O   0  0  0  0  0
    0.3490   -0.6912    0.1242 H   0  0  0  0  0
    0.0096    1.0159   -0.1944 H   0  0  0  0  0
    0.5646    0.4727    1.4358 H   0  0  0  0  0
    1.2425    2.6293    1.4763 H   0  0  0  0  0
    2.3047    4.8007    1.4099 H   0  0  0  0  0
    5.0978    3.3361   -1.5585 H   0  0  0  0  0
    4.0176    1.1423   -1.4502 H   0  0  0  0  0
    3.8038    8.9237   -0.1116 H   0  0  0  0  0
    2.6273    6.7872    0.1713 H   0  0  0  0  0
    7.2992    9.3259   -0.9878 H   0  0  0  0  0
    5.7569    9.9541   -1.1891 H   0  0  0  0  0
    8.0907    7.5315   -1.6291 H   0  0  0  0  0
    7.8977    5.8024   -1.5751 H   0  0  0  0  0
    9.6920    6.3632   -0.0359 H   0  0  0  0  0
    8.3304    5.6687    0.8333 H   0  0  0  0  0
    9.3101    7.4560    2.1172 H   0  0  0  0  0
    7.6739    7.9421    1.6560 H   0  0  0  0  0
   10.1189   10.6000    1.1015 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 39  1  0  0  0
M  CHG  1  11   1
M  END

>  <Chemical Name>
SR-95531

>  <PubChem CID>
5275

>  <Formula>
C15H18N3O3+

>  <Molecular Weight>
288.327000

>  <IUPAC Name>
4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=N[N+](=C(C=C2)N)CCCC(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=N[N+](=C(C=C2)N)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)/p+1

>  <InChI Key>
ACVGNKYJVGNLIL-UHFFFAOYSA-O

