60159171
  -OEChem-05072408122D

 44 47  0     1  0  0  0  0  0999 V2000
    3.7320    5.4434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   -2.1444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5566    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052   -2.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -3.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084   -3.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9434    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -3.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174   -4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.9183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.9183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -3.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070   -5.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097   -5.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084   -6.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 21 26  2  0  0  0  0
 21 40  1  0  0  0  0
 22 27  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABGAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAAAB8AAAHgYYAAAADQrBkiQ90JPMEAiuADV3dACSgCJxBygN2mE4ZpiIIPrB25GEIAhglALIyCcYAQAMAABAAAIAAAQAAIAABAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3,4-dichlorophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3,4-dichlorophenyl)-1-[5-(1-pyrrolyl)-1,3,4-thiadiazol-2-yl]-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3,4-dichlorophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3,4-dichlorophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3,4-dichlorophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3,4-dichlorophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17Cl2N5OS/c19-14-6-5-13(10-15(14)20)21-16(26)12-4-3-9-25(11-12)18-23-22-17(27-18)24-7-1-2-8-24/h1-2,5-8,10,12H,3-4,9,11H2,(H,21,26)

> <PUBCHEM_IUPAC_INCHIKEY>
FNNYXENEABSBFN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
421.0530867

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17Cl2N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
422.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C2=NN=C(S2)N3C=CC=C3)C(=O)NC4=CC(=C(C=C4)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)C2=NN=C(S2)N3C=CC=C3)C(=O)NC4=CC(=C(C=C4)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
91.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.0530867

> <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>
10  15  3
17  19  8
17  20  8
19  23  8
20  24  8
21  26  8
22  27  8
23  25  8
24  25  8
26  27  8
3  16  8
3  18  8
7  16  8
7  8  8
8  18  8
9  21  8
9  22  8

$$$$