51880873
  -OEChem-05032421422D

 43 46  0     1  0  0  0  0  0999 V2000
    2.0000    0.3171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5692    0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5692   -1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472   -0.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    1.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -0.1012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0249    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1528   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898   -0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234    0.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6263    0.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -0.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068   -1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -1.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0468   -1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540   -1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6136   -1.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6136   -0.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -0.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    2.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -0.9538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    1.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  6  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  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 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51880873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB0AAAHgIYAAAADC7BmyczHobABACqAiNyMACSCAIgpQAciKGujpgdZqKFsxu0MCpk3hGOqAew0BIOJAABAAAAQABIAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)-2-tetrazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]propanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-piperonyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16ClN5O3/c1-11(24-22-17(21-23-24)13-3-5-14(19)6-4-13)18(25)20-9-12-2-7-15-16(8-12)27-10-26-15/h2-8,11H,9-10H2,1H3,(H,20,25)/t11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GMCSYTDBNOASQJ-NSHDSACASA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
385.0941671

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
385.8

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

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

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.0941671

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  16  6
12  15  8
12  18  8
14  15  8
14  17  8
17  19  8
18  19  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  7  8
6  8  8
7  21  8
8  9  8
9  21  8

$$$$