46861532
  -OEChem-04262417522D

 61 65  0     0  0  0  0  0  0999 V2000
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    6.6353   -1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2781    0.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8385    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9800   -0.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8964    2.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3424    0.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1780    1.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847    1.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    2.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170   -0.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    1.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318   -0.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -3.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46861532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWJAAAAwYMAAAAAAAFgB/AAAHgQYAAAADQjF3gSwwbPIAAiuAyVyVACDBIQhmhBY2Dm4dJgIYLLgkbGUIAhglgDoyAcYiACOAACAAAAAACAAAQAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-(3-thiophenylmethyl)amino]phenyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thenyl)amino]phenyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27N5O2S/c32-25(17-31-24-9-5-4-8-23(24)28-29-31)30(16-19-14-15-34-18-19)22-12-10-21(11-13-22)27-26(33)20-6-2-1-3-7-20/h4-5,8-15,18,20H,1-3,6-7,16-17H2,(H,27,33)

> <PUBCHEM_IUPAC_INCHIKEY>
HFGRRUUFWKKTAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
473.18854629

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
473.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.18854629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1  29  8
1  32  8
16  17  8
16  18  8
17  20  8
18  21  8
19  20  8
19  21  8
25  28  8
25  29  8
26  27  8
26  30  8
27  31  8
28  32  8
30  33  8
31  34  8
33  34  8
6  26  8
6  7  8
7  8  8
8  27  8

$$$$