55366956
  -OEChem-04252410452D

 60 62  0     1  0  0  0  0  0999 V2000
    4.5981   -3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    3.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    3.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    4.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    4.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500    4.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432    5.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1445    4.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310    6.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323    5.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3255    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -5.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -4.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -5.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -6.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -7.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -6.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -5.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1266    5.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3967    4.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0788    7.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3489    5.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6900    6.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55366956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAYAAAADCzhmwYzFobABACqAiNyMACSCAIgoAAciKCujJgNZqKEsRuWOCrk3hGKqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-(5-phenyltetrazol-2-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-(5-phenyl-2-tetrazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(3,4-dipropoxyphenyl)ethyl]-2-(5-phenyltetrazol-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-(5-phenyltetrazol-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-(5-phenyltetrazol-2-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N5O3/c1-4-13-30-20-12-11-19(15-21(20)31-14-5-2)17(3)24-22(29)16-28-26-23(25-27-28)18-9-7-6-8-10-18/h6-12,15,17H,4-5,13-14,16H2,1-3H3,(H,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
MAMPGQKNHFGYAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
423.22703980

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=C(C=C(C=C1)C(C)NC(=O)CN2N=C(N=N2)C3=CC=CC=C3)OCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=C(C=C(C=C1)C(C)NC(=O)CN2N=C(N=N2)C3=CC=CC=C3)OCCC

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.22703980

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  11  8
10  14  8
11  13  8
13  15  8
14  16  8
15  16  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
5  6  8
5  7  8
6  25  8
7  8  8
8  25  8
9  12  3

$$$$