63951
  -OEChem-05082402582D

 53 54  0     1  0  0  0  0  0999 V2000
   11.3606    5.2132    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    9.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3463    1.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    1.2753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    6.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8162    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9501    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4822    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4822    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   10.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    7.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    7.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    5.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5690    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    6.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5690    0.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0179    3.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   10.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   10.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3606    5.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 53  1  0  0  0  0
  9  2  1  6  0  0  0
  2 42  1  0  0  0  0
  3 18  1  0  0  0  0
  3 49  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  2  0  0  0  0
  8  6  1  6  0  0  0
  6 10  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 45  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADDzhmAYyxoLABgCIAiVSUACCCAAhIAAIiIAPTMgONiLWsZuEcChk1BHY+Yew4LQOoAABQAASEABAAAKAACQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-hydroxy-5-[(1R)-1-hydroxy-2-[[(1R)-2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]-1H-quinolin-2-one;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-hydroxy-5-[(1<I>R</I>)-1-hydroxy-2-[[(2<I>R</I>)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1<I>H</I>-quinolin-2-one;hydrochloride

> <PUBCHEM_IUPAC_NAME>
8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(1R)-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-8-oxidanyl-1H-quinolin-2-one;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-hydroxy-5-[(1R)-1-hydroxy-2-[[(1R)-2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]carbostyril;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O4.ClH/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21;/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26);1H/t13-,19+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
SYCWERNQGSKYAG-QVRIGTRMSA-N

> <PUBCHEM_EXACT_MASS>
404.1502850

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25ClN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
404.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=C(C=C1)OC)NCC(C2=C3C=CC(=O)NC3=C(C=C2)O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
90.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.1502850

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  17  8
13  16  8
13  19  8
15  21  8
15  22  8
16  18  8
17  20  8
18  20  8
19  23  8
9  2  6
21  25  8
22  26  8
23  24  8
25  27  8
26  27  8
8  6  6
7  16  8
7  24  8

$$$$