56399723
  -OEChem-04242418162D

 47 51  0     0  0  0  0  0  0999 V2000
    8.1777    1.3433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686    2.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468    2.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    2.7909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808   -2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -2.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8413    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2480    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    0.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4236    2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8304    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824   -2.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956   -1.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892   -3.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472   -3.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132   -0.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0016   -0.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826   -2.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378   -3.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8836    0.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947    0.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4470    1.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7880    3.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
  8 25  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56399723

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWLAAAA8WIAAAAAAAACx/gAAHgQYAAAADAjB3gQ98PPIEAiuAzd3dACSgKt1Ajkd2CE4ZNiIYPrg3ZGUIYh4iQLIyecYicCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-(2-pyridyl)-1,3,4-thiadiazol-2-yl]-2-pyrrolidin-1-yl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-(2-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-(1-pyrrolidinyl)-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-pyrrolidin-1-ylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-pyrrolidin-1-ylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-pyrrolidin-1-yl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-(2-pyridyl)-1,3,4-thiadiazol-2-yl]-2-pyrrolidino-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N6OS/c28-19(24-21-26-25-20(29-21)17-9-3-4-10-22-17)15-13-14-7-1-2-8-16(14)23-18(15)27-11-5-6-12-27/h1-4,7-10,13H,5-6,11-12H2,(H,24,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
FRESWMWAYRIVNA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
402.12628039

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N6OS

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C2=NC3=CC=CC=C3C=C2C(=O)NC4=NN=C(S4)C5=CC=CC=N5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C2=NC3=CC=CC=C3C=C2C(=O)NC4=NN=C(S4)C5=CC=CC=N5

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.12628039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  23  8
1  24  8
13  14  8
14  15  8
15  17  8
16  17  8
16  19  8
17  20  8
19  21  8
20  22  8
21  22  8
25  26  8
26  27  8
27  29  8
28  29  8
4  13  8
4  16  8
6  23  8
6  7  8
7  24  8
8  25  8
8  28  8

$$$$