51336174
  -OEChem-04262407242D

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    5.9047    2.0641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6873    0.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    0.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
51336174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgQYAAAADSjF1gSywbPIAAiuASVyVACDBIQhmhBY2Li4dJgIYKLgkbGUIAhglgDoyAcQAAAKAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzotriazol-1-yl)-N-[2-(4-methyl-1-piperidyl)-2-(2-thienyl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-benzotriazolyl)-N-[2-(4-methyl-1-piperidinyl)-2-thiophen-2-ylethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(benzotriazol-1-yl)-<I>N</I>-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(benzotriazol-1-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(benzotriazol-1-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-yl-ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzotriazol-1-yl)-N-[2-(4-methylpiperidino)-2-(2-thienyl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N5OS/c1-15-8-10-24(11-9-15)18(19-7-4-12-27-19)13-21-20(26)14-25-17-6-3-2-5-16(17)22-23-25/h2-7,12,15,18H,8-11,13-14H2,1H3,(H,21,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CVURDNQAAKRCSX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
383.17798161

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C(CNC(=O)CN2C3=CC=CC=C3N=N2)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C(CNC(=O)CN2C3=CC=CC=C3N=N2)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
91.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.17798161

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  16  8
1  20  8
13  15  3
16  17  8
17  19  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
5  22  8
5  6  8
6  7  8
7  23  8

$$$$