535
  -OEChem-10051719483D

 14 14  0     0  0  0  0  0  0999 V2000
    1.4844    0.6052   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -0.8669    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    1.3574    0.9464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    0.1606    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -0.1510   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.9970    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546   -0.1082    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -0.5963   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    0.5035   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -0.9081    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -2.0040    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    2.1690    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    1.2485    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    0.4399   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02085

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PAJPWUMXBYXFCZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1(CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)

> <INCHI_KEY>
PAJPWUMXBYXFCZ-UHFFFAOYSA-N

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.1039

> <EXACT_MASS>
101.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004394199589594638

> <JCHEM_AVERAGE_POLARIZABILITY>
9.602440017818388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-aminocyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-2.716070759147052

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.200941517399801

> <JCHEM_PKA_STRONGEST_BASIC>
9.353636601438382

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
23.2544

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$