126041
  -OEChem-12231315432D

 20 20  0     1  0  0  0  0  0999 V2000
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126041

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQDCALAAgAoAAKwLAAAAAEAAAABAIGYAAACABAAyCAEQAAEEACQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WQXNXVUDBPYKBA-YFKPBYRVSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
142.074228

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
142.1558

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NCCC(N1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NCC[C@H](N1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
61.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.074228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  9  6

$$$$
