834537
  -OEChem-05082409212D

 40 42  0     0  0  0  0  0  0999 V2000
    3.6750    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -3.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -4.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -4.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    4.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750    4.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841    3.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    4.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    4.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    4.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    4.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    3.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    2.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    3.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -2.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974   -4.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730   -4.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271   -3.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 35  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
834537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHAAYAAAADAjBGAQz0IfIAACiAiRCZACCAAMhgoAdyIAIZIiIICLAmZGEIAh4gALIyAcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]tetrazol-5-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-N-[[4-(1-pyrrolidinyl)phenyl]methyl]-5-tetrazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-<I>N</I>-[(4-pyrrolidin-1-ylphenyl)methyl]tetrazol-5-amine

> <PUBCHEM_IUPAC_NAME>
1-ethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]tetrazol-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,2,3,4-tetrazol-5-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-ethyltetrazol-5-yl)-(4-pyrrolidinobenzyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20N6/c1-2-20-14(16-17-18-20)15-11-12-5-7-13(8-6-12)19-9-3-4-10-19/h5-8H,2-4,9-11H2,1H3,(H,15,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
MZLMUWWBEKIWRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
272.17494466

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20N6

> <PUBCHEM_MOLECULAR_WEIGHT>
272.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=NN=N1)NCC2=CC=C(C=C2)N3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=NN=N1)NCC2=CC=C(C=C2)N3CCCC3

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.17494466

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8
3  18  8
3  5  8
4  18  8
4  6  8
5  6  8

$$$$