60202155
  -OEChem-05102407472D

 39 41  0     0  0  0  0  0  0999 V2000
    2.7712    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    3.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    3.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    4.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    4.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -4.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -4.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -3.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -3.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -4.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -4.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -4.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -4.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -2.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -3.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126   -3.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -2.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    2.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    2.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    4.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    4.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    3.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 34  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60202155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
351

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHgAYAAAADAjBmAQz0IfIAACqAiVSdACCAAMlgoAdyAEIZMiIIDLAnZGEIQh4gQLIyYcYiQCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-ethyltetrazol-5-yl)-4-pyrrolidin-1-yl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1-ethyl-5-tetrazolyl)-4-(1-pyrrolidinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-ethyltetrazol-5-yl)-4-pyrrolidin-1-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-(1-ethyltetrazol-5-yl)-4-pyrrolidin-1-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1-ethyl-1,2,3,4-tetrazol-5-yl)-4-pyrrolidin-1-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-ethyltetrazol-5-yl)-4-pyrrolidino-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N6O/c1-2-20-14(16-17-18-20)15-13(21)11-5-7-12(8-6-11)19-9-3-4-10-19/h5-8H,2-4,9-10H2,1H3,(H,15,16,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
QFTXKNNIIMISSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
286.15420922

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
286.33

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

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

> <PUBCHEM_CACTVS_TPSA>
75.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.15420922

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
4  19  8
4  6  8
5  19  8
5  7  8
6  7  8

$$$$