11717831
  -OEChem-04242421132D

 44 46  0     0  0  0  0  0  0999 V2000
    6.3301   -2.7780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    5.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    5.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    4.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    5.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    6.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    6.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    5.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -5.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 27  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  2  0  0  0  0
  5 23  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 24  3  0  0  0  0
  7 25  3  0  0  0  0
  8 27  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  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 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11717831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
629

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAGAAAAAAAAAA8QAAAAAAAAAABwAAAHgQQAAAADQSl2gKxt5JIFAi4BiNydACi2ClhKDAImDAmTJiMpmLksZuGOCjk0BPo6C+QwPAOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridyl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridyl]thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
ZTYHZMAZUWOXNC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
379.11029598

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1COC2=CC=C(C=C2)C3=C(C(=NC(=C3C#N)SCC(=O)N)N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1COC2=CC=C(C=C2)C3=C(C(=NC(=C3C#N)SCC(=O)N)N)C#N

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.11029598

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
13  14  8
13  15  8
14  17  8
15  18  8
16  17  8
16  18  8
19  20  8
19  21  8
20  22  8
21  23  8
4  22  8
4  23  8

$$$$