51189311
  -OEChem-04242420582D

 34 36  0     1  0  0  0  0  0999 V2000
    6.9809    2.5354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.5686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.7748    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889   -0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189    2.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206    3.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701    3.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630   -0.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385   -0.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859    0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0198    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228    3.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795    3.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51189311

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB/AAAHgQYAAAACCjF1gSywbLIAAiuASVyVACDBIQhmhBY2Li4dJgIYKLgkbGUIAhglgDoyAcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzotriazol-1-yl)-N-[1-(2-thienyl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-benzotriazolyl)-N-(1-thiophen-2-ylethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(benzotriazol-1-yl)-<I>N</I>-(1-thiophen-2-ylethyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzotriazol-1-yl)-N-[1-(2-thienyl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N4OS/c1-10(13-7-4-8-20-13)15-14(19)9-18-12-6-3-2-5-11(12)16-17-18/h2-8,10H,9H2,1H3,(H,15,19)

> <PUBCHEM_IUPAC_INCHIKEY>
QSHQZHOCWBLUQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
286.08883226

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
286.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CS1)NC(=O)CN2C3=CC=CC=C3N=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CS1)NC(=O)CN2C3=CC=CC=C3N=N2

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.08883226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  20  8
1  9  8
10  13  8
10  15  8
13  16  8
14  18  8
15  17  8
16  19  8
17  19  8
18  20  8
4  10  8
4  5  8
5  6  8
6  13  8
7  12  3
9  14  8

$$$$