1156389
  -OEChem-05211314222D

 49 51  0     0  0  0  0  0  0999 V2000
    9.3623    6.7487    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    0.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.5127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    0.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    2.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    4.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922    5.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    5.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800    6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745    5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486    2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319    2.9458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    3.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8986   -0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6799    0.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818    1.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457    3.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    5.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7979    4.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278    6.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  2  0  0  0  0
  4 28  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 25  1  0  0  0  0
 17 38  1  0  0  0  0
 18 26  2  0  0  0  0
 18 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 28  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 28 29  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1156389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgYYAAAADA7F2ySz0IfMEAiqAqdydACS0AtlB7AdyIEYZsiIaDLBn5GUIQhgnALIyYcciICOAABAQAAAAAAAAICAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]thio]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(3-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[5-[[(4-chlorophenyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethanoylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20ClN5O2S/c1-13(27)14-4-3-5-17(10-14)23-19(28)12-29-20-25-24-18(26(20)2)11-22-16-8-6-15(21)7-9-16/h3-10,22H,11-12H2,1-2H3,(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
IPYAAMFPZAZXRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
429.102624

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20ClN5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.9231

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2C)CNC3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2C)CNC3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.102624

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  18  8
16  21  8
16  22  8
17  25  8
18  26  8
20  21  8
20  23  8
22  24  8
23  24  8
25  27  8
26  27  8
5  10  8
5  12  8
7  10  8
7  8  8
8  12  8

$$$$