52520025
  -OEChem-04202400272D

 51 53  0     1  0  0  0  0  0999 V2000
    8.0622    1.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -1.8162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   -0.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -1.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5516   -2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9638   -3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5461   -3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3651   -4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3705   -4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   -3.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7718   -5.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3472   -3.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105   -2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0061   -5.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5695   -4.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2054   -5.9305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0240   -6.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3382   -5.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    6.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 18  1  0  0  0  0
  2 27  1  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  1  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52520025

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAYAAAADCzBmwYzFobABACqAiNyMACSCAIgoAAciKGujJgNZqKEsRuUMCpk3hGKqAew0BIOYAABAAAAQADAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(p-tolyl)tetrazol-2-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-2-tetrazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,2,3,4-tetrazol-2-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[5-(p-tolyl)tetrazol-2-yl]-N-veratryl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O3/c1-13-5-8-16(9-6-13)19-22-24-25(23-19)14(2)20(26)21-12-15-7-10-17(27-3)18(11-15)28-4/h5-11,14H,12H2,1-4H3,(H,21,26)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QMEQNAOAWOPRNV-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
381.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NN(N=N2)C(C)C(=O)NCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NN(N=N2)[C@@H](C)C(=O)NCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  14  8
12  15  8
14  18  8
15  20  8
17  21  8
17  22  8
18  19  8
19  20  8
21  24  8
22  25  8
23  24  8
23  25  8
4  6  8
4  7  8
6  16  8
7  8  8
8  16  8
9  13  5

$$$$