4727493
  -OEChem-05112402542D

 37 38  0     0  0  0  0  0  0999 V2000
    4.5032    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    2.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    2.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -2.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251    1.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    0.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132   -3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    2.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    1.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    3.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    3.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    2.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  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
M  END
> <PUBCHEM_COMPOUND_CID>
4727493

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
238

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAAYAAAADQDBGAQzEIbIAACiAiBCJACCAAMggIAdyIAIBIiIICKAmRGEIAh4gAIIiAcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-N-[(4-propan-2-ylphenyl)methyl]-5-tetrazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-<I>N</I>-[(4-propan-2-ylphenyl)methyl]tetrazol-5-amine

> <PUBCHEM_IUPAC_NAME>
1-ethyl-N-[(4-propan-2-ylphenyl)methyl]tetrazol-5-amine

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19N5/c1-4-18-13(15-16-17-18)14-9-11-5-7-12(8-6-11)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,14,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
KTDWVPGNCOUOEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
245.16404563

> <PUBCHEM_MOLECULAR_FORMULA>
C13H19N5

> <PUBCHEM_MOLECULAR_WEIGHT>
245.32

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

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

> <PUBCHEM_CACTVS_TPSA>
55.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.16404563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  14  8
11  15  8
2  16  8
2  4  8
3  16  8
3  5  8
4  5  8
7  10  8
7  11  8
8  14  8
8  15  8

$$$$