2160308
  -OEChem-05062421212D

 49 52  0     1  0  0  0  0  0999 V2000
    3.0000   -2.8229    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -0.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533    3.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -2.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809   -3.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -1.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -3.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809   -2.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -3.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -1.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5687   -3.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -4.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5687   -1.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697    2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825    1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    2.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    4.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -1.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -1.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -3.9369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -4.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964   -0.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587   -1.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772    0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115    1.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8787   -4.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317   -4.2450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7587   -5.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056   -4.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8787   -1.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6887   -2.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    2.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    0.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921    3.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    1.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    4.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    5.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    4.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  3 15  2  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 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
 13 14  1  0  0  0  0
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 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  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 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2160308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAWAAAB0AAAHgQYAAAADAyF3gKz9pLIBAqqAydydEDSDCMhIhAdmCE2bJiMJnLk/duEtCh83RPo6CeYyICOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methoxyphenyl)-N-[2-(o-tolyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methoxyphenyl)-N-[2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methoxyphenyl)-<I>N</I>-[2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(4-methoxyphenyl)-N-[2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methoxyphenyl)-N-[2-(2-methylphenyl)-5-oxidanylidene-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-keto-2-(o-tolyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O3S/c1-14-5-3-4-6-19(14)24-21(17-12-28(26)13-18(17)23-24)22-20(25)11-15-7-9-16(27-2)10-8-15/h3-10H,11-13H2,1-2H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
LONXMPWNXOAKRL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
395.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1N2C(=C3CS(=O)CC3=N2)NC(=O)CC4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1N2C(=C3CS(=O)CC3=N2)NC(=O)CC4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.13036271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  10  3
13  14  8
13  16  8
14  18  8
16  20  8
18  22  8
20  22  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
5  12  8
5  6  8
6  9  8
8  12  8
8  9  8

$$$$