2755389
  -OEChem-06191315052D

 40 41  0     0  0  0  0  0  0999 V2000
    6.3092    1.1126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    3.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    3.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    0.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    2.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    4.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    4.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    3.1508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    2.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    4.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    4.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496   -0.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682   -0.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    0.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820    3.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    4.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524    4.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2755389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQYAAAADASh2gKzv5JIBAiqAiPyfACSDANlKBAemDEmTNiMJjrk9VuGtax2zRPIqceY3ALOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanyl-pyrazole-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-1-[(4-methoxyphenyl)-oxomethyl]-3-(methylthio)-4-pyrazolecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-azanyl-1-(4-methoxyphenyl)carbonyl-3-methylsulfanyl-pyrazole-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-3-(methylthio)-1-p-anisoyl-pyrazole-4-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17N3O4S/c1-4-22-15(20)11-12(16)18(17-13(11)23-3)14(19)9-5-7-10(21-2)8-6-9/h5-8H,4,16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ACDSEWIFYNSECI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
335.093977

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
335.37818

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(N(N=C1SC)C(=O)C2=CC=C(C=C2)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(N(N=C1SC)C(=O)C2=CC=C(C=C2)OC)N

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.093977

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8
6  7  8
6  9  8
7  11  8
9  10  8

$$$$