6422843
 OpenBabel05082101102D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -0.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472   -0.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8943   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6219   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4278   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4278   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259    1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170    0.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -1.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    1.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -1.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7788    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0669    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2939    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4469    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  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  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6422843

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
476

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIMAAAADArhmiY+zJIYBACqAjRnXACSDCAxpwA4mCA+bpgMJuLF89mOvCjmzAnI6AeQwCAOAABAAAACAAAAAIAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxy-carbamate

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[1-(4-chlorophenyl)-3-pyrazolyl]oxymethyl]phenyl]-N-methoxycarbamic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl <I>N</I>-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-<I>N</I>-methoxycarbamate

>  <PUBCHEM_IUPAC_NAME>
methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxy-carbamate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxy-carbamic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HZRSNVGNWUDEFX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
387.098584

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H18ClN3O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
387.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC

>  <PUBCHEM_CACTVS_TPSA>
65.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.098584

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  16  8
13  17  8
14  19  8
15  20  8
15  21  8
16  17  8
18  19  8
20  23  8
21  24  8
23  25  8
24  25  8
6  18  8
6  8  8
8  14  8
9  10  8
9  12  8

$$$$
