4830164
  -OEChem-05191305542D

 48 51  0     1  0  0  0  0  0999 V2000
    5.4935    0.2727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771    0.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    0.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -0.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5771    0.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   -1.3981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0771   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771   -0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771   -3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5771   -3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5771   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771   -0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0771   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6861   -1.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945   -2.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1847   -2.8747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1521   -0.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -2.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -2.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -2.4837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    1.8423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671   -3.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671   -0.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8871   -3.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8871   -0.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    3.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    2.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    3.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0771   -2.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6971   -2.2641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0771   -1.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  6 28  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 28  1  0  0  0  0
 14 33  1  0  0  0  0
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 15 21  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 25  1  0  0  0  0
 18 37  1  0  0  0  0
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 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
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 22 29  1  0  0  0  0
 23 41  1  0  0  0  0
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 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4830164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAWAAAB/AAAHgQIAAAADByh3gIyydIIBAi+ByTyTACTFKBlChhYmDkwbNgIpvLg9dmGtQxkyAHo6Y+Y2eMeQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-cyano-2-(p-tolyl)ethyl] 3-methyl-1-phenyl-thieno[2,3-c]pyrazole-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-1-phenyl-5-thieno[2,3-c]pyrazolecarboxylic acid [1-cyano-2-(4-methylphenyl)ethyl] ester

> <PUBCHEM_IUPAC_NAME>
[1-cyano-2-(4-methylphenyl)ethyl] 3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-cyano-2-(4-methylphenyl)ethyl] 3-methyl-1-phenyl-thieno[2,3-c]pyrazole-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-1-phenyl-thieno[2,3-c]pyrazole-5-carboxylic acid [1-cyano-2-(p-tolyl)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19N3O2S/c1-15-8-10-17(11-9-15)12-19(14-24)28-23(27)21-13-20-16(2)25-26(22(20)29-21)18-6-4-3-5-7-18/h3-11,13,19H,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ALWFUCQFQYUQQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
401.119798

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.48086

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CC(C#N)OC(=O)C2=CC3=C(S2)N(N=C3C)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CC(C#N)OC(=O)C2=CC3=C(S2)N(N=C3C)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.119798

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  11  8
1  8  8
10  11  8
12  18  8
12  19  8
14  33  3
15  20  8
15  21  8
18  25  8
19  26  8
20  23  8
21  24  8
22  23  8
22  24  8
25  27  8
26  27  8
4  5  8
4  8  8
5  9  8
7  10  8
7  8  8
7  9  8

$$$$