51214462
  -OEChem-05032419352D

 40 42  0     1  0  0  0  0  0999 V2000
    8.5189    2.0327    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
    7.9244    0.0305    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
    8.9030    0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.9200    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
    4.9889   -0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    2.5354    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
    7.5701    3.3434    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
    3.7320   -2.8434    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
    2.0000   -2.8434    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
    8.3385   -0.4309    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
    9.0308   -0.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    0.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7751    0.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212   -1.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031   -1.1126    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
    6.3609    2.5365    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
    9.0228    3.3963    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
    1.4631   -3.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51214462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB/AAAHgQYAAAADSjF1gSywbLIAAiuASVyVACDBIQhmhBY2Li4dJgIYKLgkbGUIAhglgDoyAcQgEAMAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N4OS/c1-11(2)16(14-8-5-9-22-14)17-15(21)10-20-13-7-4-3-6-12(13)18-19-20/h3-9,11,16H,10H2,1-2H3,(H,17,21)

> <PUBCHEM_IUPAC_INCHIKEY>
GRQFERNSYNPPSO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
314.12013238

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

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

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

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.12013238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  17  8
1  9  8
14  16  8
15  18  8
15  19  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
4  15  8
4  5  8
5  6  8
6  18  8
7  8  3
9  14  8

$$$$