40572479
  -OEChem-04262421512D

 47 49  0     1  0  0  0  0  0999 V2000
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 32  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 24  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
40572479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADCjBngQ+wJLIEACoAzV3VACCgCAxAiAI2KG4ZJgIYPLAlbGUIAhglADIyAcYiICOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-2-(4-methylanilino)-2-oxo-1-phenyl-ethyl]-(2-pyridylmethyl)ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(2-pyridinylmethyl)ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(pyridin-2-ylmethyl)azanium

> <PUBCHEM_IUPAC_NAME>
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(pyridin-2-ylmethyl)azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S)-2-[(4-methylphenyl)amino]-2-oxidanylidene-1-phenyl-ethyl]-(pyridin-2-ylmethyl)azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-2-keto-1-phenyl-2-(p-toluidino)ethyl]-(2-pyridylmethyl)ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O/c1-16-10-12-18(13-11-16)24-21(25)20(17-7-3-2-4-8-17)23-15-19-9-5-6-14-22-19/h2-14,20,23H,15H2,1H3,(H,24,25)/p+1/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WBVIBVAHXRJCQU-FQEVSTJZSA-O

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
332.176287334

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N3O+

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)[NH2+]CC3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC(=O)[C@H](C2=CC=CC=C2)[NH2+]CC3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.176287334

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
12  17  8
12  18  8
13  16  8
14  16  8
15  19  8
17  21  8
18  22  8
19  24  8
5  2  5
20  21  8
20  22  8
23  24  8
4  23  8
4  9  8
7  10  8
7  11  8
9  15  8

$$$$