647682
  -OEChem-05092402462D

 48 51  0     1  0  0  0  0  0999 V2000
    3.2320    5.0194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    4.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    5.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    4.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    1.8817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390    3.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892    3.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467    2.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079   -0.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -1.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    3.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061   -0.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765    0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
647682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQBAAAAAAAAAAAAAGAAAAWJAAAAwAAAAAAAAAAAB8AAAHwQYQAAADCzF3gyyhZPABECuA6VyUACCLBAmIgAYiJWeLMgOZj6MtTuXOSjm9hGYqYeY2QOeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methyl-2-furyl)-2-oxo-ethyl]thiadiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methyl-2-furanyl)-2-oxoethyl]-4-thiadiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclopropyl-<I>N</I>-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]thiadiazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]thiadiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxidanylidene-ethyl]-1,2,3-thiadiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclopropyl-N-[2-[(4-fluorobenzyl)amino]-2-keto-1-(5-methyl-2-furyl)ethyl]thiadiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19FN4O3S/c1-12-2-9-17(28-12)18(19(26)22-10-13-3-5-14(21)6-4-13)25(15-7-8-15)20(27)16-11-29-24-23-16/h2-6,9,11,15,18H,7-8,10H2,1H3,(H,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
VJBIGPZFKNZMHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
414.11618982

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19FN4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)C(C(=O)NCC2=CC=C(C=C2)F)N(C3CC3)C(=O)C4=CSN=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)C(C(=O)NCC2=CC=C(C=C2)F)N(C3CC3)C(=O)C4=CSN=N4

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.11618982

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  22  8
1  9  8
13  16  3
15  18  8
17  22  8
18  20  8
19  20  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
3  15  8
3  19  8
8  17  8
8  9  8

$$$$