Pregnenolone.mol
  Mrv0541 02231218242D          

 16 16  0  0  0  0            999 V2000
    1.1026   -1.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -1.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -0.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    1.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    0.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -1.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  3  8  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
  4 11  1  0  0  0  0
 15 16  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000104

> <DATABASE_NAME>
M2MDB

> <SMILES>
NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
QSHWIQZFGQKFMA-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O4

> <MOLECULAR_WEIGHT>
226.2292

> <EXACT_MASS>
226.095356946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.525116359759796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-2.6799997543454586

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.399994173854916

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6647266737149735

> <JCHEM_PKA_STRONGEST_BASIC>
8.992803929624381

> <JCHEM_POLAR_SURFACE_AREA>
116.41

> <JCHEM_REFRACTIVITY>
56.3839

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
porphobilinogen

> <JCHEM_VEBER_RULE>
0

$$$$
