Malonyl-CoA semialdehyde.mol
  Mrv0541 02231219242D          

 20 21  0  0  0  0            999 V2000
   -1.8696   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    0.4317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    0.2602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9465    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    1.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -1.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -0.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.3503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    0.1346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9256    0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -0.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670   -1.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  2  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 11 17  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002171

> <DATABASE_NAME>
bmdb

> <SMILES>
NCC(=O)N1CCC[C@H]1C(=O)N1CCC(O)[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O5/c13-6-9(17)14-4-1-2-7(14)11(18)15-5-3-8(16)10(15)12(19)20/h7-8,10,16H,1-6,13H2,(H,19,20)/t7-,8?,10-/m0/s1

> <INCHI_KEY>
HVIBGVJOBJJPFB-OFQRNFBNSA-N

> <FORMULA>
C12H19N3O5

> <MOLECULAR_WEIGHT>
285.2964

> <EXACT_MASS>
285.132470733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.377691104669537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-5.08929850483632

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.55594851412043

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4311835232505756

> <JCHEM_PKA_STRONGEST_BASIC>
7.831449595136396

> <JCHEM_POLAR_SURFACE_AREA>
124.16999999999999

> <JCHEM_REFRACTIVITY>
67.2943

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycylprolylhydroxyproline

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002171

> <GENERIC_NAME>
Glycylprolylhydroxyproline

$$$$