56192820
  -OEChem-05052419232D

 54 56  0     0  0  0  0  0  0999 V2000
    6.3301    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372   -3.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192   -3.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282   -4.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282   -4.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160   -4.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092   -5.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105   -4.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1970   -6.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5983   -5.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1916   -6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -1.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926   -5.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2627   -4.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9449   -7.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149   -5.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    7.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    5.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5560   -6.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56192820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAYAAAADATBmwYzFobABACqAiNyMACSCAIgoAAciKEujJgNJrKEsRuEMCJk3hGKqAeU0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyltetrazol-2-yl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyl-2-tetrazolyl)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyltetrazol-2-yl)butanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyltetrazol-2-yl)butanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-homoveratryl-4-(5-phenyltetrazol-2-yl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5O3/c1-28-18-11-10-16(15-19(18)29-2)12-13-22-20(27)9-6-14-26-24-21(23-25-26)17-7-4-3-5-8-17/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3,(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZDYMUCPUYWTWHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
395.19573968

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCNC(=O)CCCN2N=C(N=N2)C3=CC=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCNC(=O)CCCN2N=C(N=N2)C3=CC=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.19573968

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
14  16  8
14  17  8
16  18  8
17  20  8
18  19  8
19  20  8
22  23  8
22  24  8
23  26  8
24  27  8
26  29  8
27  29  8
5  6  8
5  7  8
6  21  8
7  8  8
8  21  8

$$$$