3229317
  -OEChem-05132419592D

 56 59  0     1  0  0  0  0  0999 V2000
    3.1639   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -0.1595    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0987   -0.5663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897    0.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678    0.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2678    1.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -3.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -0.6595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7678   -1.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5110   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4370   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0247   -1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -3.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    3.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -0.9695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    0.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    0.7328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441   -1.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -0.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9258   -1.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9717   -0.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961   -0.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9762   -2.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518   -2.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8977   -1.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6099   -1.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640   -2.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4396   -2.4393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -1.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7221   -1.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    1.4789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645    2.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    0.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -3.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -4.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    3.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    3.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -2.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150    4.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 29  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  7 20  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 27  1  0  0  0  0
 21 47  1  0  0  0  0
 22 28  2  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  2  0  0  0  0
 26 52  1  0  0  0  0
 27 30  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3229317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAAAB/AAAHgAIAAAADKzhmwY/lJcIFECqArp35ACCiCM1IqAd2CG+bNiOZvLE/buXOSjkwBPY6YeYkQIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(2-furylmethyl)-1-(3-pyridyl)methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-tert-butyl-5-tetrazolyl)-N-(2-furanylmethyl)-N-(phenylmethyl)-1-(3-pyridinyl)methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-1-(1-<I>tert</I>-butyltetrazol-5-yl)-<I>N</I>-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine

> <PUBCHEM_IUPAC_NAME>
N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1-tert-butyl-1,2,3,4-tetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(phenylmethyl)-1-pyridin-3-yl-methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-[(1-tert-butyltetrazol-5-yl)-(3-pyridyl)methyl]-(2-furfuryl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N6O/c1-23(2,3)29-22(25-26-27-29)21(19-11-7-13-24-15-19)28(17-20-12-8-14-30-20)16-18-9-5-4-6-10-18/h4-15,21H,16-17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MBJWFXCCNZVFIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
402.21680947

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)N1C(=NN=N1)C(C2=CN=CC=C2)N(CC3=CC=CC=C3)CC4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)N1C(=NN=N1)C(C2=CN=CC=C2)N(CC3=CC=CC=C3)CC4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.21680947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  18  8
1  29  8
13  19  8
13  20  8
17  21  8
17  22  8
18  23  8
19  24  8
8  2  3
21  27  8
22  28  8
23  26  8
24  25  8
26  29  8
27  30  8
28  30  8
3  10  8
3  5  8
4  10  8
4  6  8
5  6  8
7  20  8
7  25  8

$$$$