44199335
  Marvin  06211011533D              64.63000

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M  END
>  <PUBCHEM_COMPOUND_CID>
44199335

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
492

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAWAAAAAiAAAAAAAAAAAAAAAAHgAQCAAADdyhgAICCALAAgCIACHSGAAAAAAgAAAICAGAAAgCEBYAgSAEQAAH9ACYAAP+3/POgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxy-methyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxo-pyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R)-2-[(S)-[(1S)-1-cyclohex-2-enyl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxo-2-pyrrolidinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxy-methyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxo-pyrrolidine-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxy-methyl]-3-hydroxy-4-(2-hydroxyethyl)-5-keto-3-methyl-proline

>  <PUBCHEM_NIST_INCHI>
InChI=1S/C15H23NO6/c1-14(22)10(7-8-17)12(19)16-15(14,13(20)21)11(18)9-5-3-2-4-6-9/h3,5,9-11,17-18,22H,2,4,6-8H2,1H3,(H,16,19)(H,20,21)/t9-,10+,11+,14+,15+/m1/s1

>  <PUBCHEM_NIST_INCHIKEY>
CIHVBNGEDAOSEP-SHTIJGAHSA-N

>  <PUBCHEM_EXACT_MASS>
313.152537

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H23NO6

>  <PUBCHEM_MOLECULAR_WEIGHT>
313.34622

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C(=O)NC1(C(C2CCCC=C2)O)C(=O)O)CCO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@H](C(=O)N[C@@]1([C@H]([C@H]2CCCC=C2)O)C(=O)O)CCO)O

>  <PUBCHEM_CACTVS_TPSA>
127

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.152537

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000000000000001

>  <PUBCHEM_COORDINATE_TYPE>
2
3
4

>  <PUBCHEM_BONDANNOTATIONS>
9  1  5
10  15  5
12  25  5
11  2  6
8  16  5

$$$$
