51875482
  -OEChem-05102419322D

 46 49  0     1  0  0  0  0  0999 V2000
    3.6180    2.0560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    2.2772    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8804    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5647   -0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5647   -2.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884    0.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1544   -0.7772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5563   -0.2772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -0.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518    0.7173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    0.9252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223   -0.7772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0204   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8864   -0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6185   -0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7525   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223   -1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6185   -1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8864   -1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7525   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736    0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1483   -1.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854   -1.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4189    0.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6219    0.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1544   -1.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8023   -1.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223   -2.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0423   -1.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7525    0.3428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3495   -2.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7525   -2.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6092   -1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6092   -0.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.3301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -1.4605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -0.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -1.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  1  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51875482

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB0AAAHwAYAAAADCzBmxczHobABACqAiNyMACSCAIgoAAciKGujJgdZqKEsRu0MCpk3hGOqAew0FIOIAADAAAAQABAAAYAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)phenyl]-2-tetrazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrazol-2-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-N-piperonyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16F3N5O3/c1-11(18(28)23-9-12-5-6-15-16(7-12)30-10-29-15)27-25-17(24-26-27)13-3-2-4-14(8-13)19(20,21)22/h2-8,11H,9-10H2,1H3,(H,23,28)/t11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MLQRYDRAWACAPD-LLVKDONJSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
419.12052388

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16F3N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
419.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NCC1=CC2=C(C=C1)OCO2)N3N=C(N=N3)C4=CC(=CC=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C(=O)NCC1=CC2=C(C=C1)OCO2)N3N=C(N=N3)C4=CC(=CC=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.12052388

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  11  8
11  22  8
12  18  5
14  17  8
14  20  8
16  17  8
16  19  8
19  21  8
20  21  8
23  25  8
23  27  8
25  26  8
26  28  8
27  29  8
28  29  8
8  10  8
8  9  8
9  22  8

$$$$