4149241
  -OEChem-10051721173D

 30 30  0     0  0  0  0  0  0999 V2000
    0.9418   -1.1223   -1.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    1.5526    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    0.5833   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.6049    0.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -0.6266    0.8037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -0.7316   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -1.2198    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    0.6045   -1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -0.1562    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    1.6617   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467    1.1515    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -0.8135   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -0.7799    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842    0.5012    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -1.4790   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -2.1196    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175   -1.5065   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.4379   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    0.9904   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    0.0283    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -0.5279    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    2.5611   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498    1.9585    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917    0.9984   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586    1.9084    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.2808    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -0.3486    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -1.5346   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -1.1061    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    2.3735   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08256

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CNC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O3/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)

> <INCHI_KEY>
NVORCMBCUHQRDL-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O3

> <MOLECULAR_WEIGHT>
200.2349

> <EXACT_MASS>
200.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.998622349698134

> <JCHEM_AVERAGE_POLARIZABILITY>
20.97735465375993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(cyclohexylcarbamoyl)amino]acetic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.36077210966666673

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.091795095145802

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.13974029503144

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6349952795470353

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
50.0348

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$