
 CHEMBL1626334

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.1595   -0.4493    0.3954 C   0  0  0  0  0
    2.6830   -0.2896    0.4126 C   0  0  0  0  0
    3.3051   -1.4467    1.1517 C   0  0  0  0  0
    3.9738   -0.9597    2.2656 C   0  0  0  0  0
    4.6556   -1.8055    3.1292 C   0  0  0  0  0
    4.6396   -3.1808    2.8566 C   0  0  0  0  0
    3.9525   -3.6883    1.7344 C   0  0  0  0  0
    3.2851   -2.8079    0.8677 C   0  0  0  0  0
    3.9071   -5.1434    1.4219 C   0  0  0  0  0
    3.5102   -5.5798    0.3569 O   0  0  0  0  0
    4.3256   -5.8657    2.4884 O   0  0  0  0  0
    4.2668   -7.2819    2.2960 C   0  0  0  0  0
    3.8367    0.4412    2.3380 N   0  0  0  0  0
    3.1385    0.8900    1.3287 C   0  0  0  0  0
    2.8362    2.3276    1.0949 C   0  0  0  0  0
    2.1361    2.8266    0.0656 C   0  0  0  0  0
    1.8736    4.2674   -0.1096 C   0  0  0  0  0
    2.8123    5.2523    0.2311 C   0  0  0  0  0
    2.5282    6.6046    0.0260 C   0  0  0  0  0
    1.3156    6.9784   -0.5378 C   0  0  0  0  0
    0.3796    6.0201   -0.9053 C   0  0  0  0  0
    0.6620    4.6663   -0.6945 C   0  0  0  0  0
    1.0879    8.3078   -0.7206 O   0  0  0  0  0
    4.4554    1.1570    3.4683 C   0  0  0  0  0
    3.2787   -0.2050   -0.9958 C   0  0  0  0  0
    0.7453   -0.4397    1.4109 H   0  0  0  0  0
    0.8593   -1.3938   -0.0732 H   0  0  0  0  0
    0.6663    0.3528   -0.1596 H   0  0  0  0  0
    5.1986   -1.4534    4.0011 H   0  0  0  0  0
    5.1714   -3.8577    3.5258 H   0  0  0  0  0
    2.7596   -3.1927   -0.0056 H   0  0  0  0  0
    4.4708   -7.7609    3.2576 H   0  0  0  0  0
    5.0322   -7.5933    1.5796 H   0  0  0  0  0
    3.2715   -7.5917    1.9619 H   0  0  0  0  0
    3.2157    3.0293    1.8318 H   0  0  0  0  0
    1.6944    2.2069   -0.7063 H   0  0  0  0  0
    3.7829    4.9947    0.6446 H   0  0  0  0  0
    3.2552    7.3670    0.2949 H   0  0  0  0  0
   -0.5668    6.3040   -1.3561 H   0  0  0  0  0
   -0.0826    3.9301   -0.9912 H   0  0  0  0  0
    0.2216    8.4303   -1.1432 H   0  0  0  0  0
    4.0936    2.1849    3.5163 H   0  0  0  0  0
    5.5400    1.1552    3.3285 H   0  0  0  0  0
    4.1814    0.6609    4.4043 H   0  0  0  0  0
    4.3605   -0.0279   -0.9620 H   0  0  0  0  0
    2.8394    0.6034   -1.5852 H   0  0  0  0  0
    3.1140   -1.1320   -1.5575 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 25  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 31  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
M  CHG  1  13   1
M  END

>  <Chemical Name>
CHEMBL1626334

>  <PubChem CID>
11957208

>  <Formula>
C21H22NO3+

>  <Molecular Weight>
336.411000

>  <IUPAC Name>
methyl 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(C2=C(C=CC(=C2)C(=O)OC)[N+](=C1C=CC3=CC=C(C=C3)O)C)C

>  <Isomeric SMILES>
CC1(C2=C(C=CC(=C2)C(=O)OC)[N+](=C1/C=C/C3=CC=C(C=C3)O)C)C

>  <InChI Std. ID>
InChI=1S/C21H21NO3/c1-21(2)17-13-15(20(24)25-4)8-11-18(17)22(3)19(21)12-7-14-5-9-16(23)10-6-14/h5-13H,1-4H3/p+1

>  <InChI Key>
BPEBAMZYTIXEKH-UHFFFAOYSA-O

