2724
 OpenBabel05082101102D

 28 28  0  0  1  0  0  0  0  0999 V2000
    2.8660   -4.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2724

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
219

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAACBagkCIwDoBABgCIACBCGAACCAAgJQAIiAAGCokNNiKFMxqKOCClwBELqAeAQAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(4-chlorophenoxy)-2-hydroxy-propyl] carbamate

>  <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid [3-(4-chlorophenoxy)-2-hydroxypropyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(4-chlorophenoxy)-2-hydroxypropyl] carbamate

>  <PUBCHEM_IUPAC_NAME>
[3-(4-chlorophenoxy)-2-hydroxypropyl] carbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-(4-chloranylphenoxy)-2-oxidanyl-propyl] carbamate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamic acid [3-(4-chlorophenoxy)-2-hydroxy-propyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)

>  <PUBCHEM_IUPAC_INCHIKEY>
SKPLBLUECSEIFO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
245.045486

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12ClNO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
245.66

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1OCC(COC(=O)N)O)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1OCC(COC(=O)N)O)Cl

>  <PUBCHEM_CACTVS_TPSA>
81.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.045486

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
10  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8
7  3  3

$$$$
