38946
  -OEChem-09302100072D

 47 48  0     1  0  0  0  0  0999 V2000
    7.4190   -3.1371    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6759    0.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    0.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    0.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409    2.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -2.1371    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    7.4190   -1.1371    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3652   -0.8324    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3652   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9488   -1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680   -2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802   -1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    1.4898    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1015    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155    1.6978    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3584    3.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198   -0.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9777   -0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -3.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026   -2.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097   -2.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097   -1.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310   -2.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201   -3.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602   -1.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7729    0.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806    0.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    2.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    3.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    3.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    2.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    2.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422    2.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    3.3667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    1.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    0.4939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    0.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 46  1  0  0  0  0
  5 19  1  0  0  0  0
  5 47  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  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
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
38946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3<I>H</I>-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DNAWGBOKUFFVMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
315.16818752

> <PUBCHEM_MOLECULAR_FORMULA>
C15H25NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
315.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.16818752

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
7  1  3
9  2  3
16  4  3
19  5  3
8  13  3

$$$$
