8988
  -OEChem-02210611462D

 17 17  0     1  0  0  0  0  0999 V2000
    4.5691   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3090    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8988

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAAAAAAAAAAAAAAAAYAEAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAAEgAACwAKQAAAIAAAACAAAAACIgQAAAAIAACCAABIEAEAEAJAAEAIRmAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-pyrrolidine-2-carboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/f/h7H

> <PUBCHEM_CACTVS_XLOGP>
-0.04

> <PUBCHEM_OPENEYE_MF>
C5H9NO2

> <PUBCHEM_OPENEYE_MW>
115.131

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H](NC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.33

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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_SUBSTANCE_ID>
152149

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000147853

> <PUBCHEM_SUBSTANCE_SYNONYM>
(-)-(S)-Proline
(-)-2-Pyrrolidinecarboxylic acid
(-)-Proline
(L)-PROLINE
(S)-2-Pyrrolidinecarboxylic acid
147-85-3
2-Pyrrolidinecarboxylic acid, (S)-
7005-20-1
AI3-26710
CB 1707
EINECS 205-702-2
FEMA No. 3319
FEMA Number 3319
HSDB 1210
L-(-)-Proline
L-Proline
L-Pyrrolidine-2-carboxylic acid
L-alpha-Pyrrolidinecarboxylic acid
NSC 46703
PRO (IUPAC abbreviation)
Prolina [Spanish]
Proline
Proline (VAN)
Proline [USAN:INN]
Proline, L-
Prolinum [Latin]

> <PUBCHEM_GENERIC_REGISTRY_NAME>
147-85-3
7005-20-1

> <PUBCHEM_XREF_EXT_ID>
000147853

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000147853

> <PUBCHEM_CID_ASSOCIATIONS>
8988  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  6

$$$$