
 AC1NKXXY

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.9422    0.0092    3.3813 C   0  0  0  0  0
    3.0935   -0.0215    2.4198 C   0  0  0  0  0
    4.3338   -0.5511    2.7916 C   0  0  0  0  0
    5.3825   -0.6151    1.8681 C   0  0  0  0  0
    5.2092   -0.1603    0.5534 C   0  0  0  0  0
    3.9702    0.3865    0.1950 C   0  0  0  0  0
    2.9218    0.4532    1.1155 C   0  0  0  0  0
    6.2380   -0.2245   -0.4186 N   0  0  0  0  0
    6.9283    1.0870   -0.5724 C   0  0  0  0  0
    8.1308    1.2301    0.3281 C   0  0  0  0  0
    8.0270    1.6767    1.5723 N   0  0  0  0  0
    7.1139    1.8726    1.9655 H   0  0  0  0  0
    9.3486    1.6590    2.2181 C   0  0  0  0  0
   10.2884    1.1510    1.1143 C   0  0  0  0  0
    9.3799    0.9515   -0.0094 N   0  0  0  0  0
    7.0431   -1.3587   -0.7156 C   0  0  0  0  0
    8.1629   -1.2347   -1.5507 C   0  0  0  0  0
    9.2538   -2.1076   -1.5379 C   0  0  0  0  0
    8.9894   -3.3441   -0.9348 C   0  0  0  0  0
    7.7649   -3.6279   -0.3189 C   0  0  0  0  0
    6.8057   -2.6262   -0.1855 C   0  0  0  0  0
   10.3792   -1.7540   -2.0113 O   0  0  0  0  0
    2.2276   -0.3812    4.3635 H   0  0  0  0  0
    1.1194   -0.6054    3.0017 H   0  0  0  0  0
    1.5906    1.0370    3.5167 H   0  0  0  0  0
    4.4858   -0.9428    3.7949 H   0  0  0  0  0
    6.3299   -1.0504    2.1759 H   0  0  0  0  0
    3.8048    0.7246   -0.8256 H   0  0  0  0  0
    1.9608    0.8525    0.7980 H   0  0  0  0  0
    6.2418    1.9148   -0.3418 H   0  0  0  0  0
    7.2068    1.2706   -1.6164 H   0  0  0  0  0
    9.6080    2.6712    2.5413 H   0  0  0  0  0
    9.3267    0.9864    3.0795 H   0  0  0  0  0
   10.7683    0.2064    1.3817 H   0  0  0  0  0
   11.0441    1.8955    0.8482 H   0  0  0  0  0
    9.6385    0.4490   -0.8672 H   0  0  0  0  0
    8.2806   -0.3603   -2.1861 H   0  0  0  0  0
    9.7607   -4.1135   -0.9581 H   0  0  0  0  0
    7.5889   -4.6161    0.0955 H   0  0  0  0  0
    5.8916   -2.8503    0.3535 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  CHG  2  11   1  22  -1
M  END

>  <Chemical Name>
AC1NKXXY

>  <PubChem CID>
4920903

>  <Formula>
C17H19N3O

>  <Molecular Weight>
281.359000

>  <IUPAC Name>
3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=C(C=C1)N(CC2=[NH+]CCN2)C3=CC(=CC=C3)[O-]

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N(CC2=[NH+]CCN2)C3=CC(=CC=C3)[O-]

>  <InChI Std. ID>
InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)

>  <InChI Key>
MRBDMNSDAVCSSF-UHFFFAOYSA-N

