3644990
  -OEChem-05251313542D

 47 50  0     0  0  0  0  0  0999 V2000
    5.3923    1.0825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -0.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -5.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    2.8147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    4.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933   -1.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    5.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    3.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    3.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498    4.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -2.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -2.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338   -3.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334   -4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739   -5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459    1.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    1.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    4.5898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633    2.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380    3.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9008    4.0469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    1.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    3.3605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    0.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402    0.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012   -1.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -2.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417   -2.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -3.5799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233   -4.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083   -6.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834   -6.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394   -5.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 40  1  0  0  0  0
  7 21  3  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3644990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgQQAAAADAyF3wKz97/MHAi4BydydACi2C1hOrAJmDg2fJiM7uLkuZuUMChs1BPo6C+wQAAOgEAAAAAAACAAgAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-cyano-3-methyl-pyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(4-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-cyano-3-methyl-1-pyrido[1,2-a]benzimidazolyl)thio]-N-(4-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(4-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-cyano-3-methyl-pyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(4-methoxyphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-cyano-3-methyl-pyrido[1,2-a]benzimidazol-1-yl)thio]-N-(4-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N4O2S/c1-14-11-21(29-13-20(27)24-15-7-9-16(28-2)10-8-15)26-19-6-4-3-5-18(19)25-22(26)17(14)12-23/h3-11H,13H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LBVFOBJNIXUXEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
402.115047

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
402.46892

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=NC3=CC=CC=C3N2C(=C1)SCC(=O)NC4=CC=C(C=C4)OC)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=NC3=CC=CC=C3N2C(=C1)SCC(=O)NC4=CC=C(C=C4)OC)C#N

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.115047

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  16  8
12  13  8
13  14  8
15  18  8
16  19  8
18  19  8
23  24  8
23  25  8
24  27  8
25  28  8
26  27  8
26  28  8
4  10  8
4  8  8
4  9  8
5  11  8
5  9  8
8  11  8
8  15  8
9  12  8

$$$$