52387288
  -OEChem-05072415252D

 46 48  0     1  0  0  0  0  0999 V2000
    9.9484    2.9876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.2800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6138   -0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2878    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9541    3.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547    2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1171    0.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669   -0.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2312   -1.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    2.5945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    2.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.7521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0308   -0.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    0.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7751    1.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202   -1.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6957   -1.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431   -1.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2219    0.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450    3.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7206    1.7560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  7  3  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52387288

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB/AAAHgQIAAAADCjF3gSywbMIAAiuAyVyVACDBIQhmhBY2Dk4dJgIYKrg0ZGUIAhghgDoyAcQAAAIAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(benzotriazol-1-yl)-N-[(1S)-1-methylpropyl]-N-(3-thienylmethyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-benzotriazolyl)-N-[(2S)-butan-2-yl]-N-(3-thiophenylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(benzotriazol-1-yl)-<I>N</I>-[(2<I>S</I>)-butan-2-yl]-<I>N</I>-(thiophen-3-ylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(benzotriazol-1-yl)-N-[(2S)-butan-2-yl]-N-(thiophen-3-ylmethyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(benzotriazol-1-yl)-N-[(2S)-butan-2-yl]-N-(thiophen-3-ylmethyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(benzotriazol-1-yl)-N-[(1S)-1-methylpropyl]-N-(3-thenyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N4OS/c1-3-14(2)21(12-15-9-11-24-13-15)18(23)8-10-22-17-7-5-4-6-16(17)19-20-22/h4-7,9,11,13-14H,3,8,10,12H2,1-2H3/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PTUQHVMEKORYOX-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
342.15143251

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
342.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)N(CC1=CSC=C1)C(=O)CCN2C3=CC=CC=C3N=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)N(CC1=CSC=C1)C(=O)CCN2C3=CC=CC=C3N=N2

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.15143251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1  18  8
1  21  8
14  17  8
14  18  8
16  19  8
16  20  8
17  21  8
19  22  8
20  23  8
22  24  8
23  24  8
7  3  5
4  16  8
4  5  8
5  6  8
6  19  8

$$$$