53364504
  -OEChem-05112421432D

 49 53  0     0  0  0  0  0  0999 V2000
    8.6069    4.7323    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461    0.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.6977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6069    3.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    3.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -5.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -5.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -5.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -4.1607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.5305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4169    1.5973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7969    4.4032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2269    3.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  2  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 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  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
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  2  0  0  0  0
 18 25  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  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>
53364504

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix9AAAHgIEAAAADA7BniQzxvMYEACoAyVyVACCgCAlJyAomCE+btiIZvbB19OUNUhu5zPIyYeYyKCOBAAAAQAKAAAIAAACABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-chloro-2-[4-(2-methyl-4-quinolyl)piperazine-1-carbonyl]-1,2-benzoxazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-chloro-2-[[4-(2-methyl-4-quinolinyl)-1-piperazinyl]-oxomethyl]-1,2-benzoxazol-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-chloro-2-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]-1,2-benzoxazol-3-one

> <PUBCHEM_IUPAC_NAME>
6-chloro-2-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]-1,2-benzoxazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-chloranyl-2-[4-(2-methylquinolin-4-yl)piperazin-1-yl]carbonyl-1,2-benzoxazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-chloro-2-[4-(2-methyl-4-quinolyl)piperazine-1-carbonyl]indoxazen-3-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
NAXIQNNSTBBOOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <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)N4C(=O)C5=C(O4)C=C(C=C5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)N4C(=O)C5=C(O4)C=C(C=C5)Cl

> <PUBCHEM_CACTVS_TPSA>
66

> <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  15  8
13  16  8
15  17  8
15  19  8
16  18  8
17  22  8
19  24  8
2  23  8
2  7  8
20  21  8
21  23  8
21  27  8
22  26  8
23  28  8
24  26  8
27  29  8
28  30  8
29  30  8
7  20  8
8  17  8
8  18  8

$$$$