3564126
  -OEChem-05181311572D

 54 57  0     0  0  0  0  0  0999 V2000
    7.1962   -0.2215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448    2.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236    2.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5516    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757    0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281    3.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    2.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9454    3.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6145    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5461    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9638    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528    4.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3705    5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3651    5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046    0.2653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    4.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932    2.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    4.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    3.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    2.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3472    4.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5695    4.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0061    5.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6172    5.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 23  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 31  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  2  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3564126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgQYAAAADAjF2ga/+JPMFAiqAjf3fACShCM1gjAd2CE4bNiIJvrg/dmEtYhu3APo6eeYyCCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[2-[(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)methylsulfanyl]acetyl]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[1-oxo-2-[[1-phenyl-5-(1-pyrrolyl)-4-pyrazolyl]methylthio]ethyl]amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 2-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[2-[(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)methylsulfanyl]ethanoylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-[(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)methylthio]acetyl]amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22N4O3S/c1-31-24(30)20-11-5-6-12-21(20)26-22(29)17-32-16-18-15-25-28(19-9-3-2-4-10-19)23(18)27-13-7-8-14-27/h2-15H,16-17H2,1H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
ULNWGZMXSFRIEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
446.141262

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
446.52148

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=CC=C1NC(=O)CSCC2=C(N(N=C2)C3=CC=CC=C3)N4C=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=CC=C1NC(=O)CSCC2=C(N(N=C2)C3=CC=CC=C3)N4C=CC=C4

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.141262

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  18  8
12  19  8
14  17  8
15  16  8
16  17  8
18  21  8
19  22  8
21  24  8
22  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
5  7  8
5  9  8
6  14  8
6  15  8
7  13  8
9  10  8

$$$$