70885252
  -OEChem-04262423512D

 45 48  0     1  0  0  0  0  0999 V2000
    5.0440   -0.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960    2.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3548    0.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    1.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    1.0463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720   -0.6451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2061    1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088    0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028    0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9900    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6591    0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3501   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0351   -1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3775   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0556   -1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    2.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7906    2.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    1.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251   -1.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994   -0.9325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516    1.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8593    1.3379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8367   -1.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4687   -1.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -0.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -1.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090   -2.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -2.6499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7714   -0.2701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 22  1  0  0  0  0
  3 44  1  0  0  0  0
 24  4  1  1  0  0  0
  4 45  1  0  0  0  0
  5 25  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70885252

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFix8AAAHgAACAAADBzhngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJdvbC8ZOWcAhm5hHL+YewwPAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O5/c1-2-17(24)20(26)27-10-11-3-6-16-18-13(9-22(16)19(11)25)7-12-8-14(23)4-5-15(12)21-18/h3-8,17,23-24H,2,9-10H2,1H3/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WTXQEJZMGJCNIU-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
366.12157168

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)OCC1=CC=C2C3=C(CN2C1=O)C=C4C=C(C=CC4=N3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C(=O)OCC1=CC=C2C3=C(CN2C1=O)C=C4C=C(C=CC4=N3)O)O

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.12157168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  14  8
12  15  8
13  16  8
14  18  8
15  18  8
16  17  8
16  20  8
17  21  8
20  22  8
21  23  8
22  23  8
24  4  5
6  10  8
6  12  8
7  11  8
7  17  8
9  11  8
9  13  8

$$$$