53364484
  -OEChem-05122420532D

 49 53  0     0  0  0  0  0  0999 V2000
    8.3403    5.1756    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    3.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6660   -0.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    2.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -5.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261    3.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940    4.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9831    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725    4.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.5333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -2.2235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.2235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.5333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -5.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -5.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -5.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -4.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.9738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    2.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    5.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5898    3.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 24  2  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 14 19  2  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53364484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix/gAAHgIEAAAADA7BniQyzvMYFACpA6RyXgCCiCAlJyAomCE+btoMZ/7F99ucN+hn5h3I7ceYyKCOBAAAAQAKAAAIAAACABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6-chloro-1,2-benzoxazol-3-yl) 4-(2-methyl-4-quinolyl)piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-methyl-4-quinolinyl)-1-piperazinecarboxylic acid (6-chloro-1,2-benzoxazol-3-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6-chloro-1,2-benzoxazol-3-yl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
(6-chloro-1,2-benzoxazol-3-yl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6-chloranyl-1,2-benzoxazol-3-yl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-methyl-4-quinolyl)piperazine-1-carboxylic acid (6-chloroindoxazen-3-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19ClN4O3/c1-14-12-19(16-4-2-3-5-18(16)24-14)26-8-10-27(11-9-26)22(28)29-21-17-7-6-15(23)13-20(17)30-25-21/h2-7,12-13H,8-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZPAXPYXHDWXINT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
422.1145682

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
422.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)OC4=NOC5=C4C=CC(=C5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)OC4=NOC5=C4C=CC(=C5)Cl

> <PUBCHEM_CACTVS_TPSA>
71.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.1145682

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
13  14  8
13  15  8
14  17  8
14  19  8
15  18  8
17  20  8
19  21  8
20  23  8
21  23  8
24  25  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
4  26  8
4  8  8
7  17  8
7  18  8
8  24  8

$$$$