1305832
  -OEChem-05052411402D

 54 58  0     0  0  0  0  0  0999 V2000
    4.5981   -1.4025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.4025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    2.8589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    3.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    3.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964    4.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661   -1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5171   -1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    5.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690    5.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748    6.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769    6.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    7.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337    7.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    1.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999    2.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053   -1.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724    1.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460   -2.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5131    0.6512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8499   -0.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    5.3404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    5.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665    6.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    7.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    8.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 35  1  0  0  0  0
  3 24  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  2  0  0  0  0
  9 10  2  0  0  0  0
 10 19  1  0  0  0  0
 11 24  1  0  0  0  0
 11 27  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 24  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  2  0  0  0  0
 26 47  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 48  1  0  0  0  0
 29 32  1  0  0  0  0
 29 49  1  0  0  0  0
 30 33  1  0  0  0  0
 30 50  1  0  0  0  0
 31 34  2  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 35  2  0  0  0  0
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 34 35  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1305832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB74QBAAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAAAB9AAAHwQYAAAADAjF2wyx0IfMEAiqAidydACS0CthgrAdiCAwZJiIaKLAmZGUIAhgnALIyCcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-fluorophenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-fluorophenyl)-2-[[4-phenyl-5-[(5-phenyl-1,2,3,4-tetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19FN8OS/c25-18-11-13-19(14-12-18)26-22(34)16-35-24-29-27-21(33(24)20-9-5-2-6-10-20)15-32-30-23(28-31-32)17-7-3-1-4-8-17/h1-14H,15-16H2,(H,26,34)

> <PUBCHEM_IUPAC_INCHIKEY>
IXRCZXGTPRWZAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
486.13865659

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19FN8OS

> <PUBCHEM_MOLECULAR_WEIGHT>
486.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NN(N=N2)CC3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NN(N=N2)CC3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5=CC=C(C=C5)F

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.13865659

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
10  19  8
14  16  8
14  17  8
16  20  8
17  21  8
20  22  8
21  22  8
23  25  8
23  26  8
25  28  8
26  29  8
27  30  8
27  31  8
28  32  8
29  32  8
30  33  8
31  34  8
33  35  8
34  35  8
4  12  8
4  15  8
5  8  8
5  9  8
6  12  8
6  7  8
7  15  8
8  19  8
9  10  8

$$$$