10188
  -OEChem-05191304042D

 46 45  0     1  0  0  0  0  0999 V2000
    0.0000    4.6008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    5.9668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    4.2347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6224    0.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9884    1.7320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9884    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2448    8.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757    8.8838    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4847    8.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    9.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4847    7.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938    8.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847    9.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    8.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970   10.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187    6.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3508    6.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187    5.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3508    5.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4847    5.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492   10.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    9.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    8.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    7.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986   11.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325   11.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954   10.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    7.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8877    7.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    5.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8877    5.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4847    4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8914    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  2  0  0  0  0
  8 25  1  0  0  0  0
  8 43  1  0  0  0  0
  9 25  1  0  0  0  0
  9 44  1  0  0  0  0
 10 26  1  0  0  0  0
 10 45  1  0  0  0  0
 11 26  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAHAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgIICAAACAqxkIcyyIIAAgCIACVSUACCBAAhAgAaiAAIZcgIMCLAkZGEIAhghADIyUcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,5-dimethyl-2-phenyl-pyrazol-3-one;2,2,2-trichloroethane-1,1-diol

> <PUBCHEM_IUPAC_CAS_NAME>
1,5-dimethyl-2-phenyl-3-pyrazolone;2,2,2-trichloroethane-1,1-diol

> <PUBCHEM_IUPAC_NAME>
1,5-dimethyl-2-phenylpyrazol-3-one;2,2,2-trichloroethane-1,1-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,5-dimethyl-2-phenyl-pyrazol-3-one;2,2,2-tris(chloranyl)ethane-1,1-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
antipyrine;2,2,2-trichloroethane-1,1-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12N2O.2C2H3Cl3O2/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;2*3-2(4,5)1(6)7/h3-8H,1-2H3;2*1,6-7H

> <PUBCHEM_IUPAC_INCHIKEY>
ATKXDQOHNICLQW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
517.931738

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18Cl6N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
519.03182

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)N(N1C)C2=CC=CC=C2.C(C(Cl)(Cl)Cl)(O)O.C(C(Cl)(Cl)Cl)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)N(N1C)C2=CC=CC=C2.C(C(Cl)(Cl)Cl)(O)O.C(C(Cl)(Cl)Cl)(O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
515.934688

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  16  8
14  17  8
15  20  8
15  21  8
16  17  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$