71040908
  -OEChem-05082417132D

 56 59  0     1  0  0  0  0  0999 V2000
    7.0960    1.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -0.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3548   -0.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -0.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    0.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    0.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720   -0.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9482    1.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2061    1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028   -0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6591    0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9900    0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3501   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272   -0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725    1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129   -0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3775   -0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0351   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0556   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2462    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6259    0.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.8612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    1.7721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7906    1.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251   -1.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9437    1.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3576    1.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994   -1.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8367   -2.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516    0.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4687   -1.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8380    2.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4310    3.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6544    2.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1700    0.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0461    0.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0818    1.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7714   -0.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -1.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -2.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090   -3.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -2.9707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 22  1  0  0  0  0
  3 49  1  0  0  0  0
 28  4  1  1  0  0  0
  4 56  1  0  0  0  0
  5 29  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71040908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
779

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFix8AAAHgAACAAADBzhngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJdvbC8ZOWcAhm5hHL+YewwPAOgEABQAAaAAAAgAKAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl (2R)-2-hydroxybutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-hydroxybutanoic acid [1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-11<I>H</I>-indolizino[1,2-b]quinolin-8-yl]methyl (2<I>R</I>)-2-hydroxybutanoate

> <PUBCHEM_IUPAC_NAME>
[1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl (2R)-2-hydroxybutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-[(dimethylamino)methyl]-2-oxidanyl-9-oxidanylidene-11H-indolizino[1,2-b]quinolin-8-yl]methyl (2R)-2-oxidanylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-hydroxybutyric acid [1-[(dimethylamino)methyl]-2-hydroxy-9-keto-11H-indolizino[1,2-b]quinolin-8-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O5/c1-4-19(27)23(30)31-12-13-5-7-18-21-14(10-26(18)22(13)29)9-15-16(11-25(2)3)20(28)8-6-17(15)24-21/h5-9,19,27-28H,4,10-12H2,1-3H3/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MLBHGLVPRVBQRV-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
423.17942091

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)OCC1=CC=C2C3=NC4=C(C=C3CN2C1=O)C(=C(C=C4)O)CN(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C(=O)OCC1=CC=C2C3=NC4=C(C=C3CN2C1=O)C(=C(C=C4)O)CN(C)C)O

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.17942091

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  11  8
10  14  8
12  18  8
13  14  8
13  15  8
13  17  8
15  23  8
16  19  8
17  22  8
18  21  8
19  21  8
22  25  8
23  25  8
28  4  5
6  12  8
6  16  8
7  11  8
7  15  8

$$$$